diff --git a/.github/workflows/unittest-macos.yml b/.github/workflows/unittest-macos.yml
index a65db7636b..f62b3046c9 100644
--- a/.github/workflows/unittest-macos.yml
+++ b/.github/workflows/unittest-macos.yml
@@ -24,7 +24,9 @@ jobs:
       shell: bash
       working-directory: ${{github.workspace}}/build
       run: |
-        cmake -C $GITHUB_WORKSPACE/cmake/presets/most.cmake $GITHUB_WORKSPACE/cmake \
+        cmake -C $GITHUB_WORKSPACE/cmake/presets/clang.cmake \
+              -C $GITHUB_WORKSPACE/cmake/presets/most.cmake \
+                 $GITHUB_WORKSPACE/cmake \
               -DENABLE_TESTING=ON -DBUILD_SHARED_LIBS=ON -DLAMMPS_EXCEPTIONS=ON
         cmake --build . --parallel 2
 
diff --git a/LICENSE b/LICENSE
index f9489c8cf8..202b8cd796 100644
--- a/LICENSE
+++ b/LICENSE
@@ -1,6 +1,6 @@
 GNU GENERAL PUBLIC LICENSE
 
-Version 2, June 1991 
+Version 2, June 1991
 
 Copyright (C) 1989, 1991 Free Software Foundation, Inc.  
 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301, USA
@@ -301,9 +301,8 @@ one line to give the program's name and an idea of what it does.
 Copyright (C) yyyy  name of author
 
 This program is free software; you can redistribute it and/or modify
-it under the terms of the GNU General Public License as published by
-the Free Software Foundation; either version 2 of the License, or (at
-your option) any later version.
+it under the terms of the GNU General Public License version 2 as
+published by the Free Software Foundation.
 
 This program is distributed in the hope that it will be useful, but
 WITHOUT ANY WARRANTY; without even the implied warranty of
diff --git a/cmake/CMakeLists.txt b/cmake/CMakeLists.txt
index 2d259791f2..4c94a5037a 100644
--- a/cmake/CMakeLists.txt
+++ b/cmake/CMakeLists.txt
@@ -22,11 +22,23 @@ set(LAMMPS_TOOLS_DIR      ${LAMMPS_DIR}/tools)
 set(LAMMPS_PYTHON_DIR     ${LAMMPS_DIR}/python)
 set(LAMMPS_POTENTIALS_DIR ${LAMMPS_DIR}/potentials)
 
+set(LAMMPS_DOWNLOADS_URL "https://download.lammps.org" CACHE STRING "Base URL for LAMMPS downloads")
+set(LAMMPS_POTENTIALS_URL "${LAMMPS_DOWNLOADS_URL}/potentials")
+set(LAMMPS_THIRDPARTY_URL "${LAMMPS_DOWNLOADS_URL}/thirdparty")
+mark_as_advanced(LAMMPS_DOWNLOADS_URL)
+
 find_package(Git)
 
 # by default, install into $HOME/.local (not /usr/local), so that no root access (and sudo!!) is needed
 if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT)
-  set(CMAKE_INSTALL_PREFIX "$ENV{HOME}/.local" CACHE PATH "default install path" FORCE )
+  set(CMAKE_INSTALL_PREFIX "$ENV{HOME}/.local" CACHE PATH "Default install path" FORCE)
+endif()
+
+# If enabled, no need to use LD_LIBRARY_PATH / DYLD_LIBRARY_PATH when installed
+option(LAMMPS_INSTALL_RPATH "Set runtime path for shared libraries linked to LAMMPS binaries" OFF)
+if(LAMMPS_INSTALL_RPATH)
+  set(CMAKE_INSTALL_RPATH ${CMAKE_INSTALL_FULL_LIBDIR})
+  set(CMAKE_INSTALL_RPATH_USE_LINK_PATH ON)
 endif()
 
 # Cmake modules/macros are in a subdirectory to keep this file cleaner
@@ -106,7 +118,7 @@ option(CMAKE_VERBOSE_MAKEFILE "Generate verbose Makefiles" OFF)
 
 set(STANDARD_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS DIPOLE
   GRANULAR KSPACE LATTE MANYBODY MC MESSAGE MISC MLIAP MOLECULE PERI POEMS
-  QEQ REPLICA RIGID SHOCK SPIN SNAP SRD KIM PYTHON MSCG MPIIO VORONOI
+  PLUGIN QEQ REPLICA RIGID SHOCK SPIN SNAP SRD KIM PYTHON MSCG MPIIO VORONOI
   USER-ADIOS USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-MESODPD USER-CGSDK
   USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP USER-H5MD
   USER-LB USER-MANIFOLD USER-MEAMC USER-MESONT USER-MGPT USER-MISC USER-MOFFF
@@ -156,8 +168,7 @@ if(BUILD_MPI)
     endif()
   endif()
 else()
-  enable_language(C)
-  file(GLOB MPI_SOURCES ${LAMMPS_SOURCE_DIR}/STUBS/mpi.c)
+  file(GLOB MPI_SOURCES ${LAMMPS_SOURCE_DIR}/STUBS/mpi.cpp)
   add_library(mpi_stubs STATIC ${MPI_SOURCES})
   set_target_properties(mpi_stubs PROPERTIES OUTPUT_NAME lammps_mpi_stubs${LAMMPS_MACHINE})
   target_include_directories(mpi_stubs PUBLIC $<BUILD_INTERFACE:${LAMMPS_SOURCE_DIR}/STUBS>)
@@ -527,6 +538,18 @@ foreach(PKG_WITH_INCL CORESHELL QEQ USER-OMP USER-SDPD KOKKOS OPT USER-INTEL GPU
   endif()
 endforeach()
 
+if(PKG_PLUGIN)
+  if(BUILD_SHARED_LIBS)
+    target_compile_definitions(lammps PRIVATE -DLMP_PLUGIN)
+  else()
+    message(WARNING "Plugin loading will not work unless BUILD_SHARED_LIBS is enabled")
+  endif()
+  # link with -ldl or equivalent for plugin loading; except on Windows
+  if(NOT ${CMAKE_SYSTEM_NAME} STREQUAL "Windows")
+    target_link_libraries(lammps PRIVATE ${CMAKE_DL_LIBS})
+  endif()
+endif()
+
 ######################################################################
 # the windows version of LAMMPS requires a couple extra libraries
 # and the MPI library - if use - has to be linked right before those
@@ -778,9 +801,7 @@ if(PKG_GPU)
   message(STATUS "<<< GPU package settings >>>
 -- GPU API:          ${GPU_API}")
   if(GPU_API STREQUAL "CUDA")
-    message(STATUS "GPU architecture: ${GPU_ARCH}")
-  elseif(GPU_API STREQUAL "OPENCL")
-    message(STATUS "OpenCL tuning:    ${OCL_TUNE}")
+    message(STATUS "GPU default architecture: ${GPU_ARCH}")
   elseif(GPU_API STREQUAL "HIP")
     message(STATUS "HIP platform:     ${HIP_PLATFORM}")
     message(STATUS "HIP architecture: ${HIP_ARCH}")
diff --git a/cmake/Modules/Documentation.cmake b/cmake/Modules/Documentation.cmake
index 189c32e301..c0028676b7 100644
--- a/cmake/Modules/Documentation.cmake
+++ b/cmake/Modules/Documentation.cmake
@@ -50,16 +50,20 @@ if(BUILD_DOC)
     OUTPUT ${DOC_BUILD_DIR}/requirements.txt
     DEPENDS docenv ${DOCENV_REQUIREMENTS_FILE}
     COMMAND ${CMAKE_COMMAND} -E copy ${DOCENV_REQUIREMENTS_FILE} ${DOC_BUILD_DIR}/requirements.txt
-    COMMAND ${DOCENV_BINARY_DIR}/pip install --upgrade pip
-    COMMAND ${DOCENV_BINARY_DIR}/pip install --upgrade ${LAMMPS_DOC_DIR}/utils/converters
-    COMMAND ${DOCENV_BINARY_DIR}/pip install --use-feature=2020-resolver -r ${DOC_BUILD_DIR}/requirements.txt --upgrade
+    COMMAND ${DOCENV_BINARY_DIR}/pip $ENV{PIP_OPTIONS} install --upgrade pip
+    COMMAND ${DOCENV_BINARY_DIR}/pip $ENV{PIP_OPTIONS} install --upgrade ${LAMMPS_DOC_DIR}/utils/converters
+    COMMAND ${DOCENV_BINARY_DIR}/pip $ENV{PIP_OPTIONS} install -r ${DOC_BUILD_DIR}/requirements.txt --upgrade
   )
 
+  set(MATHJAX_URL "https://github.com/mathjax/MathJax/archive/3.1.2.tar.gz" CACHE STRING "URL for MathJax tarball")
+  set(MATHJAX_MD5 "a4a6a093a89bc2ccab1452d766b98e53" CACHE STRING "MD5 checksum of MathJax tarball")
+  mark_as_advanced(MATHJAX_URL)
+
   # download mathjax distribution and unpack to folder "mathjax"
   if(NOT EXISTS ${DOC_BUILD_STATIC_DIR}/mathjax/es5)
-    file(DOWNLOAD "https://github.com/mathjax/MathJax/archive/3.1.2.tar.gz"
+    file(DOWNLOAD ${MATHJAX_URL}
       "${CMAKE_CURRENT_BINARY_DIR}/mathjax.tar.gz"
-      EXPECTED_MD5 a4a6a093a89bc2ccab1452d766b98e53)
+      EXPECTED_MD5 ${MATHJAX_MD5})
     execute_process(COMMAND ${CMAKE_COMMAND} -E tar xzf mathjax.tar.gz WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
     file(GLOB MATHJAX_VERSION_DIR ${CMAKE_CURRENT_BINARY_DIR}/MathJax-*)
     execute_process(COMMAND ${CMAKE_COMMAND} -E rename ${MATHJAX_VERSION_DIR} ${DOC_BUILD_STATIC_DIR}/mathjax)
diff --git a/cmake/Modules/GTest.cmake b/cmake/Modules/GTest.cmake
index 060a7e42f9..677ed5f4af 100644
--- a/cmake/Modules/GTest.cmake
+++ b/cmake/Modules/GTest.cmake
@@ -8,10 +8,12 @@ endif()
 
 include(ExternalProject)
 set(GTEST_URL "https://github.com/google/googletest/archive/release-1.10.0.tar.gz" CACHE STRING "URL for GTest tarball")
+set(GTEST_MD5 "ecd1fa65e7de707cd5c00bdac56022cd" CACHE STRING "MD5 checksum of GTest tarball")
 mark_as_advanced(GTEST_URL)
+mark_as_advanced(GTEST_MD5)
 ExternalProject_Add(googletest
-                    URL ${GTEST_URL}
-                    URL_MD5         ecd1fa65e7de707cd5c00bdac56022cd
+                    URL             ${GTEST_URL}
+                    URL_MD5         ${GTEST_MD5}
                     SOURCE_DIR      "${CMAKE_BINARY_DIR}/gtest-src"
                     BINARY_DIR      "${CMAKE_BINARY_DIR}/gtest-build"
                     CMAKE_ARGS      ${CMAKE_REQUEST_PIC} ${CMAKE_EXTRA_GTEST_OPTS}
@@ -20,10 +22,10 @@ ExternalProject_Add(googletest
                                     -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
                                     -DCMAKE_MAKE_PROGRAM=${CMAKE_MAKE_PROGRAM}
                                     -DCMAKE_TOOLCHAIN_FILE=${CMAKE_TOOLCHAIN_FILE}
-                    BUILD_BYPRODUCTS <BINARY_DIR>/lib/${CMAKE_FIND_LIBRARY_PREFIXES}gtest${GTEST_LIB_POSTFIX}.a
-                                     <BINARY_DIR>/lib/${CMAKE_FIND_LIBRARY_PREFIXES}gmock${GTEST_LIB_POSTFIX}.a
-                                     <BINARY_DIR>/lib/${CMAKE_FIND_LIBRARY_PREFIXES}gtest_main${GTEST_LIB_POSTFIX}.a
-                                     <BINARY_DIR>/lib/${CMAKE_FIND_LIBRARY_PREFIXES}gmock_main${GTEST_LIB_POSTFIX}.a
+                    BUILD_BYPRODUCTS <BINARY_DIR>/lib/libgtest${GTEST_LIB_POSTFIX}${CMAKE_STATIC_LIBRARY_SUFFIX}
+                                     <BINARY_DIR>/lib/libgmock${GTEST_LIB_POSTFIX}${CMAKE_STATIC_LIBRARY_SUFFIX}
+                                     <BINARY_DIR>/lib/libgtest_main${GTEST_LIB_POSTFIX}${CMAKE_STATIC_LIBRARY_SUFFIX}
+                                     <BINARY_DIR>/lib/libgmock_main${GTEST_LIB_POSTFIX}${CMAKE_STATIC_LIBRARY_SUFFIX}
                     LOG_DOWNLOAD ON
                     LOG_CONFIGURE ON
                     LOG_BUILD ON
@@ -39,10 +41,10 @@ file(MAKE_DIRECTORY ${GTEST_INCLUDE_DIR})
 file(MAKE_DIRECTORY ${GMOCK_INCLUDE_DIR})
 
 ExternalProject_Get_Property(googletest BINARY_DIR)
-set(GTEST_LIBRARY_PATH ${BINARY_DIR}/lib/${CMAKE_FIND_LIBRARY_PREFIXES}gtest${GTEST_LIB_POSTFIX}.a)
-set(GMOCK_LIBRARY_PATH ${BINARY_DIR}/lib/${CMAKE_FIND_LIBRARY_PREFIXES}gmock${GTEST_LIB_POSTFIX}.a)
-set(GTEST_MAIN_LIBRARY_PATH ${BINARY_DIR}/lib/${CMAKE_FIND_LIBRARY_PREFIXES}gtest_main${GTEST_LIB_POSTFIX}.a)
-set(GMOCK_MAIN_LIBRARY_PATH ${BINARY_DIR}/lib/${CMAKE_FIND_LIBRARY_PREFIXES}gmock_main${GTEST_LIB_POSTFIX}.a)
+set(GTEST_LIBRARY_PATH ${BINARY_DIR}/lib/libgtest${GTEST_LIB_POSTFIX}${CMAKE_STATIC_LIBRARY_SUFFIX})
+set(GMOCK_LIBRARY_PATH ${BINARY_DIR}/lib/libgmock${GTEST_LIB_POSTFIX}${CMAKE_STATIC_LIBRARY_SUFFIX})
+set(GTEST_MAIN_LIBRARY_PATH ${BINARY_DIR}/lib/libgtest_main${GTEST_LIB_POSTFIX}${CMAKE_STATIC_LIBRARY_SUFFIX})
+set(GMOCK_MAIN_LIBRARY_PATH ${BINARY_DIR}/lib/libgmock_main${GTEST_LIB_POSTFIX}${CMAKE_STATIC_LIBRARY_SUFFIX})
 
 # Prevent GoogleTest from overriding our compiler/linker options
 # when building with Visual Studio
diff --git a/cmake/Modules/LAMMPSUtils.cmake b/cmake/Modules/LAMMPSUtils.cmake
index 37275843fa..acaef19498 100644
--- a/cmake/Modules/LAMMPSUtils.cmake
+++ b/cmake/Modules/LAMMPSUtils.cmake
@@ -86,7 +86,6 @@ endfunction(GenerateBinaryHeader)
 # fetch missing potential files
 function(FetchPotentials pkgfolder potfolder)
   if (EXISTS "${pkgfolder}/potentials.txt")
-    set(LAMMPS_POTENTIALS_URL "https://download.lammps.org/potentials")
     file(STRINGS "${pkgfolder}/potentials.txt" linelist REGEX "^[^#].")
     foreach(line ${linelist})
       string(FIND ${line} " " blank)
diff --git a/cmake/Modules/MPI4WIN.cmake b/cmake/Modules/MPI4WIN.cmake
index 529cefeab0..aa0c9e1833 100644
--- a/cmake/Modules/MPI4WIN.cmake
+++ b/cmake/Modules/MPI4WIN.cmake
@@ -1,16 +1,25 @@
 # Download and configure custom MPICH files for Windows
 message(STATUS "Downloading and configuring MPICH-1.4.1 for Windows")
+set(MPICH2_WIN64_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/mpich2-win64-devel.tar.gz" CACHE STRING "URL for MPICH2 (win64) tarball")
+set(MPICH2_WIN32_DEVEL_URL "${LAMMPS_THIRDPARTY_URL}/mpich2-win32-devel.tar.gz" CACHE STRING "URL for MPICH2 (win32) tarball")
+set(MPICH2_WIN64_DEVEL_MD5 "4939fdb59d13182fd5dd65211e469f14" CACHE STRING "MD5 checksum of MPICH2 (win64) tarball")
+set(MPICH2_WIN32_DEVEL_MD5 "a61d153500dce44e21b755ee7257e031" CACHE STRING "MD5 checksum of MPICH2 (win32) tarball")
+mark_as_advanced(MPICH2_WIN64_DEVEL_URL)
+mark_as_advanced(MPICH2_WIN32_DEVEL_URL)
+mark_as_advanced(MPICH2_WIN64_DEVEL_MD5)
+mark_as_advanced(MPICH2_WIN32_DEVEL_MD5)
+
 include(ExternalProject)
 if(CMAKE_SYSTEM_PROCESSOR STREQUAL "x86_64")
   ExternalProject_Add(mpi4win_build
-    URL https://download.lammps.org/thirdparty/mpich2-win64-devel.tar.gz
-    URL_MD5 4939fdb59d13182fd5dd65211e469f14
+    URL     ${MPICH2_WIN64_DEVEL_URL}
+    URL_MD5 ${MPICH2_WIN64_DEVEL_MD5}
     CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
     BUILD_BYPRODUCTS <SOURCE_DIR>/lib/libmpi.a)
 else()
   ExternalProject_Add(mpi4win_build
-    URL https://download.lammps.org/thirdparty/mpich2-win32-devel.tar.gz
-    URL_MD5 a61d153500dce44e21b755ee7257e031
+    URL     ${MPICH2_WIN32_DEVEL_URL}
+    URL_MD5 ${MPICH2_WIN32_DEVEL_MD5}
     CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
     BUILD_BYPRODUCTS <SOURCE_DIR>/lib/libmpi.a)
 endif()
diff --git a/cmake/Modules/OpenCLLoader.cmake b/cmake/Modules/OpenCLLoader.cmake
new file mode 100644
index 0000000000..54eaab4795
--- /dev/null
+++ b/cmake/Modules/OpenCLLoader.cmake
@@ -0,0 +1,50 @@
+message(STATUS "Downloading and building OpenCL loader library")
+set(OPENCL_LOADER_URL "${LAMMPS_THIRDPARTY_URL}/opencl-loader-2020.12.18.tar.gz" CACHE STRING "URL for OpenCL loader tarball")
+set(OPENCL_LOADER_MD5 "011cdcbd41030be94f3fced6d763a52a" CACHE STRING "MD5 checksum of OpenCL loader tarball")
+mark_as_advanced(OPENCL_LOADER_URL)
+mark_as_advanced(OPENCL_LOADER_MD5)
+
+include(ExternalProject)
+ExternalProject_Add(opencl_loader
+                    URL             ${OPENCL_LOADER_URL}
+                    URL_MD5         ${OPENCL_LOADER_MD5}
+                    SOURCE_DIR      "${CMAKE_BINARY_DIR}/opencl_loader-src"
+                    BINARY_DIR      "${CMAKE_BINARY_DIR}/opencl_loader-build"
+                    CMAKE_ARGS      ${CMAKE_REQUEST_PIC} ${CMAKE_EXTRA_OPENCL_LOADER_OPTS}
+                                    -DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER}
+                                    -DCMAKE_INSTALL_PREFIX=<INSTALL_DIR>
+                                    -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
+                                    -DCMAKE_MAKE_PROGRAM=${CMAKE_MAKE_PROGRAM}
+                                    -DCMAKE_TOOLCHAIN_FILE=${CMAKE_TOOLCHAIN_FILE}
+                    BUILD_BYPRODUCTS <BINARY_DIR>/libOpenCL${CMAKE_STATIC_LIBRARY_SUFFIX}
+                    LOG_DOWNLOAD ON
+                    LOG_CONFIGURE ON
+                    LOG_BUILD ON
+                    INSTALL_COMMAND ""
+                    TEST_COMMAND    "")
+
+ExternalProject_Get_Property(opencl_loader SOURCE_DIR)
+set(OPENCL_LOADER_INCLUDE_DIR ${SOURCE_DIR}/inc)
+
+# workaround for CMake 3.10 on ubuntu 18.04
+file(MAKE_DIRECTORY ${OPENCL_LOADER_INCLUDE_DIR})
+
+ExternalProject_Get_Property(opencl_loader BINARY_DIR)
+set(OPENCL_LOADER_LIBRARY_PATH "${BINARY_DIR}/libOpenCL${CMAKE_STATIC_LIBRARY_SUFFIX}")
+
+find_package(Threads QUIET)
+if(NOT WIN32)
+  set(OPENCL_LOADER_DEP_LIBS "Threads::Threads;${CMAKE_DL_LIBS}")
+else()
+  set(OPENCL_LOADER_DEP_LIBS "cfgmgr32;runtimeobject")
+endif()
+
+add_library(OpenCL::OpenCL UNKNOWN IMPORTED)
+add_dependencies(OpenCL::OpenCL opencl_loader)
+
+set_target_properties(OpenCL::OpenCL PROPERTIES
+  IMPORTED_LOCATION ${OPENCL_LOADER_LIBRARY_PATH}
+  INTERFACE_INCLUDE_DIRECTORIES ${OPENCL_LOADER_INCLUDE_DIR}
+  INTERFACE_LINK_LIBRARIES "${OPENCL_LOADER_DEP_LIBS}")
+
+
diff --git a/cmake/Modules/Packages/GPU.cmake b/cmake/Modules/Packages/GPU.cmake
index 4c52eee68b..b706537825 100644
--- a/cmake/Modules/Packages/GPU.cmake
+++ b/cmake/Modules/Packages/GPU.cmake
@@ -1,7 +1,9 @@
 set(GPU_SOURCES_DIR ${LAMMPS_SOURCE_DIR}/GPU)
 set(GPU_SOURCES ${GPU_SOURCES_DIR}/gpu_extra.h
                 ${GPU_SOURCES_DIR}/fix_gpu.h
-                ${GPU_SOURCES_DIR}/fix_gpu.cpp)
+                ${GPU_SOURCES_DIR}/fix_gpu.cpp
+                ${GPU_SOURCES_DIR}/fix_nh_gpu.h
+                ${GPU_SOURCES_DIR}/fix_nh_gpu.cpp)
 target_compile_definitions(lammps PRIVATE -DLMP_GPU)
 
 set(GPU_API "opencl" CACHE STRING "API used by GPU package")
@@ -33,7 +35,7 @@ if(GPU_API STREQUAL "CUDA")
   if(NOT BIN2C)
     message(FATAL_ERROR "Could not find bin2c, use -DBIN2C=/path/to/bin2c to help cmake finding it.")
   endif()
-  option(CUDPP_OPT "Enable CUDPP_OPT" ON)
+  option(CUDPP_OPT "Enable GPU binning via CUDAPP (should be off for modern GPUs)" OFF)
   option(CUDA_MPS_SUPPORT "Enable tweaks to support CUDA Multi-process service (MPS)" OFF)
   if(CUDA_MPS_SUPPORT)
     if(CUDPP_OPT)
@@ -97,9 +99,13 @@ if(GPU_API STREQUAL "CUDA")
   if(CUDA_VERSION VERSION_GREATER_EQUAL "10.0")
     string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_75,code=[sm_75,compute_75]")
   endif()
-  # Ampere (GPU Arch 8.0 and 8.6) is supported by CUDA 11 and later
+  # Ampere (GPU Arch 8.0) is supported by CUDA 11 and later
   if(CUDA_VERSION VERSION_GREATER_EQUAL "11.0")
-    string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_80,code=[sm_80,compute_80] -gencode arch=compute_86,code=[sm_86,compute_86]")
+    string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_80,code=[sm_80,compute_80]")
+  endif()
+  # Ampere (GPU Arch 8.6) is supported by CUDA 11.1 and later
+  if(CUDA_VERSION VERSION_GREATER_EQUAL "11.1")
+    string(APPEND GPU_CUDA_GENCODE " -gencode arch=compute_86,code=[sm_86,compute_86]")
   endif()
   if(CUDA_VERSION VERSION_GREATER_EQUAL "12.0")
     message(WARNING "Unsupported CUDA version. Use at your own risk.")
@@ -125,7 +131,7 @@ if(GPU_API STREQUAL "CUDA")
   add_library(gpu STATIC ${GPU_LIB_SOURCES} ${GPU_LIB_CUDPP_SOURCES} ${GPU_OBJS})
   target_link_libraries(gpu PRIVATE ${CUDA_LIBRARIES} ${CUDA_CUDA_LIBRARY})
   target_include_directories(gpu PRIVATE ${LAMMPS_LIB_BINARY_DIR}/gpu ${CUDA_INCLUDE_DIRS})
-  target_compile_definitions(gpu PRIVATE -D_${GPU_PREC_SETTING} -DMPI_GERYON -DUCL_NO_EXIT ${GPU_CUDA_MPS_FLAGS})
+  target_compile_definitions(gpu PRIVATE -DUSE_CUDA -D_${GPU_PREC_SETTING} -DMPI_GERYON -DUCL_NO_EXIT ${GPU_CUDA_MPS_FLAGS})
   if(CUDPP_OPT)
     target_include_directories(gpu PRIVATE ${LAMMPS_LIB_SOURCE_DIR}/gpu/cudpp_mini)
     target_compile_definitions(gpu PRIVATE -DUSE_CUDPP)
@@ -139,27 +145,13 @@ if(GPU_API STREQUAL "CUDA")
   target_include_directories(nvc_get_devices PRIVATE ${CUDA_INCLUDE_DIRS})
 
 elseif(GPU_API STREQUAL "OPENCL")
-  if(${CMAKE_SYSTEM_NAME} STREQUAL "Windows")
-    # download and unpack support binaries for compilation of windows binaries.
-    set(LAMMPS_THIRDPARTY_URL "https://download.lammps.org/thirdparty")
-    file(DOWNLOAD "${LAMMPS_THIRDPARTY_URL}/opencl-win-devel.tar.gz" "${CMAKE_CURRENT_BINARY_DIR}/opencl-win-devel.tar.gz"
-            EXPECTED_MD5 2c00364888d5671195598b44c2e0d44d)
-    execute_process(COMMAND ${CMAKE_COMMAND} -E tar xzf opencl-win-devel.tar.gz WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
-    add_library(OpenCL::OpenCL UNKNOWN IMPORTED)
-    if(${CMAKE_SYSTEM_PROCESSOR} STREQUAL "x86")
-      set_target_properties(OpenCL::OpenCL PROPERTIES IMPORTED_LOCATION "${CMAKE_CURRENT_BINARY_DIR}/OpenCL/lib_win32/libOpenCL.dll")
-    elseif(${CMAKE_SYSTEM_PROCESSOR} STREQUAL "x86_64")
-      set_target_properties(OpenCL::OpenCL PROPERTIES IMPORTED_LOCATION "${CMAKE_CURRENT_BINARY_DIR}/OpenCL/lib_win64/libOpenCL.dll")
-    endif()
-    set_target_properties(OpenCL::OpenCL PROPERTIES INTERFACE_INCLUDE_DIRECTORIES "${CMAKE_CURRENT_BINARY_DIR}/OpenCL/include")
+  option(USE_STATIC_OPENCL_LOADER "Download and include a static OpenCL ICD loader" ON)
+  mark_as_advanced(USE_STATIC_OPENCL_LOADER)
+  if (USE_STATIC_OPENCL_LOADER)
+    include(OpenCLLoader)
   else()
     find_package(OpenCL REQUIRED)
   endif()
-  set(OCL_TUNE "generic" CACHE STRING "OpenCL Device Tuning")
-  set(OCL_TUNE_VALUES intel fermi kepler cypress generic)
-  set_property(CACHE OCL_TUNE PROPERTY STRINGS ${OCL_TUNE_VALUES})
-  validate_option(OCL_TUNE OCL_TUNE_VALUES)
-  string(TOUPPER ${OCL_TUNE} OCL_TUNE)
 
   include(OpenCLUtils)
   set(OCL_COMMON_HEADERS ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_preprocessor.h ${LAMMPS_LIB_SOURCE_DIR}/gpu/lal_aux_fun1.h)
@@ -203,7 +195,7 @@ elseif(GPU_API STREQUAL "OPENCL")
   add_library(gpu STATIC ${GPU_LIB_SOURCES})
   target_link_libraries(gpu PRIVATE OpenCL::OpenCL)
   target_include_directories(gpu PRIVATE ${CMAKE_CURRENT_BINARY_DIR}/gpu)
-  target_compile_definitions(gpu PRIVATE -D_${GPU_PREC_SETTING} -D${OCL_TUNE}_OCL -DMPI_GERYON -DUCL_NO_EXIT)
+  target_compile_definitions(gpu PRIVATE -D_${GPU_PREC_SETTING} -DMPI_GERYON -DGERYON_NUMA_FISSION -DUCL_NO_EXIT)
   target_compile_definitions(gpu PRIVATE -DUSE_OPENCL)
 
   target_link_libraries(lammps PRIVATE gpu)
@@ -211,6 +203,7 @@ elseif(GPU_API STREQUAL "OPENCL")
   add_executable(ocl_get_devices ${LAMMPS_LIB_SOURCE_DIR}/gpu/geryon/ucl_get_devices.cpp)
   target_compile_definitions(ocl_get_devices PRIVATE -DUCL_OPENCL)
   target_link_libraries(ocl_get_devices PRIVATE OpenCL::OpenCL)
+  add_dependencies(ocl_get_devices OpenCL::OpenCL)
 elseif(GPU_API STREQUAL "HIP")
   if(NOT DEFINED HIP_PATH)
       if(NOT DEFINED ENV{HIP_PATH})
@@ -225,7 +218,7 @@ elseif(GPU_API STREQUAL "HIP")
 
   if(NOT DEFINED HIP_PLATFORM)
       if(NOT DEFINED ENV{HIP_PLATFORM})
-          set(HIP_PLATFORM "hcc" CACHE PATH "HIP Platform to be used during compilation")
+          set(HIP_PLATFORM "amd" CACHE PATH "HIP Platform to be used during compilation")
       else()
           set(HIP_PLATFORM $ENV{HIP_PLATFORM} CACHE PATH "HIP Platform used during compilation")
       endif()
@@ -233,7 +226,7 @@ elseif(GPU_API STREQUAL "HIP")
 
   set(ENV{HIP_PLATFORM} ${HIP_PLATFORM})
 
-  if(HIP_PLATFORM STREQUAL "hcc")
+  if(HIP_PLATFORM STREQUAL "hcc" OR HIP_PLATFORM STREQUAL "amd")
     set(HIP_ARCH "gfx906" CACHE STRING "HIP target architecture")
   elseif(HIP_PLATFORM STREQUAL "nvcc")
     find_package(CUDA REQUIRED)
@@ -291,7 +284,7 @@ elseif(GPU_API STREQUAL "HIP")
     set(CUBIN_FILE   "${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}.cubin")
     set(CUBIN_H_FILE "${LAMMPS_LIB_BINARY_DIR}/gpu/${CU_NAME}_cubin.h")
 
-    if(HIP_PLATFORM STREQUAL "hcc")
+    if(HIP_PLATFORM STREQUAL "hcc" OR HIP_PLATFORM STREQUAL "amd")
         configure_file(${CU_FILE} ${CU_CPP_FILE} COPYONLY)
 
         if(HIP_COMPILER STREQUAL "clang")
@@ -345,11 +338,16 @@ elseif(GPU_API STREQUAL "HIP")
 
       if(DOWNLOAD_CUB)
         message(STATUS "CUB download requested")
+        set(CUB_URL "https://github.com/NVlabs/cub/archive/1.12.0.tar.gz" CACHE STRING "URL for CUB tarball")
+        set(CUB_MD5 "1cf595beacafff104700921bac8519f3" CACHE STRING "MD5 checksum of CUB tarball")
+        mark_as_advanced(CUB_URL)
+        mark_as_advanced(CUB_MD5)
+
         include(ExternalProject)
 
         ExternalProject_Add(CUB
-          GIT_REPOSITORY https://github.com/NVlabs/cub
-          TIMEOUT 5
+          URL     ${CUB_URL}
+          URL_MD5 ${CUB_MD5}
           PREFIX "${CMAKE_CURRENT_BINARY_DIR}"
           CONFIGURE_COMMAND ""
           BUILD_COMMAND ""
@@ -361,7 +359,7 @@ elseif(GPU_API STREQUAL "HIP")
       else()
         find_package(CUB)
         if(NOT CUB_FOUND)
-          message(FATAL_ERROR "CUB library not found. Help CMake to find it by setting CUB_INCLUDE_DIR, or set DOWNLOAD_VORO=ON to download it")
+          message(FATAL_ERROR "CUB library not found. Help CMake to find it by setting CUB_INCLUDE_DIR, or set DOWNLOAD_CUB=ON to download it")
         endif()
       endif()
 
@@ -388,18 +386,21 @@ elseif(GPU_API STREQUAL "HIP")
 
     target_compile_definitions(hip_get_devices PRIVATE -D__HIP_PLATFORM_HCC__)
     target_include_directories(hip_get_devices PRIVATE ${HIP_ROOT_DIR}/../include)
+  elseif(HIP_PLATFORM STREQUAL "amd")
+    target_compile_definitions(gpu PRIVATE -D__HIP_PLATFORM_AMD__)
+    target_include_directories(gpu PRIVATE ${HIP_ROOT_DIR}/../include)
+
+    target_compile_definitions(hip_get_devices PRIVATE -D__HIP_PLATFORM_AMD__)
+    target_include_directories(hip_get_devices PRIVATE ${HIP_ROOT_DIR}/../include)
   endif()
 
   target_link_libraries(lammps PRIVATE gpu)
 endif()
 
-# GPU package
-FindStyleHeaders(${GPU_SOURCES_DIR} FIX_CLASS fix_ FIX)
-
 set_property(GLOBAL PROPERTY "GPU_SOURCES" "${GPU_SOURCES}")
-
-# detects styles which have GPU version
+# detect styles which have a GPU version
 RegisterStylesExt(${GPU_SOURCES_DIR} gpu GPU_SOURCES)
+RegisterFixStyle(${GPU_SOURCES_DIR}/fix_gpu.h)
 
 get_property(GPU_SOURCES GLOBAL PROPERTY GPU_SOURCES)
 
diff --git a/cmake/Modules/Packages/KIM.cmake b/cmake/Modules/Packages/KIM.cmake
index 83a96d02b8..2a2a1cde78 100644
--- a/cmake/Modules/Packages/KIM.cmake
+++ b/cmake/Modules/Packages/KIM.cmake
@@ -35,9 +35,13 @@ if(DOWNLOAD_KIM)
   include(ExternalProject)
   enable_language(C)
   enable_language(Fortran)
+  set(KIM_URL "https://s3.openkim.org/kim-api/kim-api-2.2.1.txz" CACHE STRING "URL for KIM tarball")
+  set(KIM_MD5 "ae1ddda2ef7017ea07934e519d023dca" CACHE STRING "MD5 checksum of KIM tarball")
+  mark_as_advanced(KIM_URL)
+  mark_as_advanced(KIM_MD5)
   ExternalProject_Add(kim_build
-    URL https://s3.openkim.org/kim-api/kim-api-2.2.1.txz
-    URL_MD5 ae1ddda2ef7017ea07934e519d023dca
+    URL     ${KIM_URL}
+    URL_MD5 ${KIM_MD5}
     BINARY_DIR build
     CMAKE_ARGS ${CMAKE_REQUEST_PIC}
                -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER}
@@ -69,14 +73,14 @@ if(DOWNLOAD_KIM)
     BUILD_RPATH "${_rpath_prefix}/kim_build-prefix/lib"
     )
 else()
-  if(KIM-API_FOUND AND KIM_API_VERSION VERSION_GREATER_EQUAL 2.2.0)
+  if(KIM-API_FOUND AND KIM-API_VERSION VERSION_GREATER_EQUAL 2.2.0)
     # For kim-api >= 2.2.0
-    find_package(KIM-API ${KIM-API_MIN_VERSION} CONFIG REQUIRED)
+    find_package(KIM-API 2.2.0 CONFIG REQUIRED)
     target_link_libraries(lammps PRIVATE KIM-API::kim-api)
   else()
     # For kim-api 2.1.3 (consistent with previous version of this file)
     find_package(PkgConfig REQUIRED)
-    pkg_check_modules(KIM-API REQUIRED IMPORTED_TARGET libkim-api>=KIM-API_MIN_VERSION)
+    pkg_check_modules(KIM-API REQUIRED IMPORTED_TARGET libkim-api>=${KIM-API_MIN_VERSION})
     target_link_libraries(lammps PRIVATE PkgConfig::KIM-API)
   endif()
 endif()
diff --git a/cmake/Modules/Packages/KOKKOS.cmake b/cmake/Modules/Packages/KOKKOS.cmake
index 63895a5a9c..1f00516e08 100644
--- a/cmake/Modules/Packages/KOKKOS.cmake
+++ b/cmake/Modules/Packages/KOKKOS.cmake
@@ -37,9 +37,13 @@ if(DOWNLOAD_KOKKOS)
   list(APPEND KOKKOS_LIB_BUILD_ARGS "-DCMAKE_CXX_EXTENSIONS=${CMAKE_CXX_EXTENSIONS}")
   list(APPEND KOKKOS_LIB_BUILD_ARGS "-DCMAKE_TOOLCHAIN_FILE=${CMAKE_TOOLCHAIN_FILE}")
   include(ExternalProject)
+  set(KOKKOS_URL "https://github.com/kokkos/kokkos/archive/3.3.01.tar.gz" CACHE STRING "URL for KOKKOS tarball")
+  set(KOKKOS_MD5 "08201d1c7cf5bc458ce0f5b44a629d5a" CACHE STRING "MD5 checksum of KOKKOS tarball")
+  mark_as_advanced(KOKKOS_URL)
+  mark_as_advanced(KOKKOS_MD5)
   ExternalProject_Add(kokkos_build
-    URL https://github.com/kokkos/kokkos/archive/3.3.01.tar.gz
-    URL_MD5 08201d1c7cf5bc458ce0f5b44a629d5a
+    URL     ${KOKKOS_URL}
+    URL_MD5 ${KOKKOS_MD5}
     CMAKE_ARGS ${KOKKOS_LIB_BUILD_ARGS}
     BUILD_BYPRODUCTS <INSTALL_DIR>/lib/libkokkoscore.a
   )
@@ -51,10 +55,12 @@ if(DOWNLOAD_KOKKOS)
     INTERFACE_INCLUDE_DIRECTORIES "${INSTALL_DIR}/include"
     INTERFACE_LINK_LIBRARIES ${CMAKE_DL_LIBS})
   target_link_libraries(lammps PRIVATE LAMMPS::KOKKOS)
+  target_link_libraries(lmp PRIVATE LAMMPS::KOKKOS)
   add_dependencies(LAMMPS::KOKKOS kokkos_build)
 elseif(EXTERNAL_KOKKOS)
   find_package(Kokkos 3.3.01 REQUIRED CONFIG)
   target_link_libraries(lammps PRIVATE Kokkos::kokkos)
+  target_link_libraries(lmp PRIVATE Kokkos::kokkos)
 else()
   set(LAMMPS_LIB_KOKKOS_SRC_DIR ${LAMMPS_LIB_SOURCE_DIR}/kokkos)
   set(LAMMPS_LIB_KOKKOS_BIN_DIR ${LAMMPS_LIB_BINARY_DIR}/kokkos)
@@ -66,6 +72,7 @@ else()
                           ${LAMMPS_LIB_KOKKOS_BIN_DIR})
   target_include_directories(lammps PRIVATE ${Kokkos_INCLUDE_DIRS})
   target_link_libraries(lammps PRIVATE kokkos)
+  target_link_libraries(lmp PRIVATE kokkos)
 endif()
 target_compile_definitions(lammps PRIVATE -DLMP_KOKKOS)
 
diff --git a/cmake/Modules/Packages/LATTE.cmake b/cmake/Modules/Packages/LATTE.cmake
index e66f83fa43..ddf31a68ed 100644
--- a/cmake/Modules/Packages/LATTE.cmake
+++ b/cmake/Modules/Packages/LATTE.cmake
@@ -15,10 +15,14 @@ endif()
 option(DOWNLOAD_LATTE "Download the LATTE library instead of using an already installed one" ${DOWNLOAD_LATTE_DEFAULT})
 if(DOWNLOAD_LATTE)
   message(STATUS "LATTE download requested - we will build our own")
+  set(LATTE_URL "https://github.com/lanl/LATTE/archive/v1.2.2.tar.gz" CACHE STRING "URL for LATTE tarball")
+  set(LATTE_MD5 "820e73a457ced178c08c71389a385de7" CACHE STRING "MD5 checksum of LATTE tarball")
+  mark_as_advanced(LATTE_URL)
+  mark_as_advanced(LATTE_MD5)
   include(ExternalProject)
   ExternalProject_Add(latte_build
-    URL https://github.com/lanl/LATTE/archive/v1.2.2.tar.gz
-    URL_MD5 820e73a457ced178c08c71389a385de7
+    URL     ${LATTE_URL}
+    URL_MD5 ${LATTE_MD5}
     SOURCE_SUBDIR cmake
     CMAKE_ARGS -DCMAKE_INSTALL_PREFIX=<INSTALL_DIR> ${CMAKE_REQUEST_PIC} -DCMAKE_INSTALL_LIBDIR=lib
     -DBLAS_LIBRARIES=${BLAS_LIBRARIES} -DLAPACK_LIBRARIES=${LAPACK_LIBRARIES}
diff --git a/cmake/Modules/Packages/MESSAGE.cmake b/cmake/Modules/Packages/MESSAGE.cmake
index fb62763828..6ff4e322aa 100644
--- a/cmake/Modules/Packages/MESSAGE.cmake
+++ b/cmake/Modules/Packages/MESSAGE.cmake
@@ -2,9 +2,8 @@ if(LAMMPS_SIZES STREQUAL BIGBIG)
   message(FATAL_ERROR "The MESSAGE Package is not compatible with -DLAMMPS_BIGBIG")
 endif()
 option(MESSAGE_ZMQ "Use ZeroMQ in MESSAGE package" OFF)
-file(GLOB_RECURSE cslib_SOURCES ${LAMMPS_LIB_SOURCE_DIR}/message/cslib/[^.]*.F
-    ${LAMMPS_LIB_SOURCE_DIR}/message/cslib/[^.]*.c
-    ${LAMMPS_LIB_SOURCE_DIR}/message/cslib/[^.]*.cpp)
+file(GLOB_RECURSE cslib_SOURCES
+        ${LAMMPS_LIB_SOURCE_DIR}/message/cslib/[^.]*.cpp)
 
 add_library(cslib STATIC ${cslib_SOURCES})
 target_compile_definitions(cslib PRIVATE -DLAMMPS_${LAMMPS_SIZES})
diff --git a/cmake/Modules/Packages/MSCG.cmake b/cmake/Modules/Packages/MSCG.cmake
index 6cb389fb13..6ac62cb012 100644
--- a/cmake/Modules/Packages/MSCG.cmake
+++ b/cmake/Modules/Packages/MSCG.cmake
@@ -7,10 +7,15 @@ else()
 endif()
 option(DOWNLOAD_MSCG "Download MSCG library instead of using an already installed one)" ${DOWNLOAD_MSCG_DEFAULT})
 if(DOWNLOAD_MSCG)
+  set(MSCG_URL "https://github.com/uchicago-voth/MSCG-release/archive/1.7.3.1.tar.gz" CACHE STRING "URL for MSCG tarball")
+  set(MSCG_MD5 "8c45e269ee13f60b303edd7823866a91" CACHE STRING "MD5 checksum of MSCG tarball")
+  mark_as_advanced(MSCG_URL)
+  mark_as_advanced(MSCG_MD5)
+
   include(ExternalProject)
   ExternalProject_Add(mscg_build
-    URL https://github.com/uchicago-voth/MSCG-release/archive/1.7.3.1.tar.gz
-    URL_MD5 8c45e269ee13f60b303edd7823866a91
+    URL     ${MSCG_URL}
+    URL_MD5 ${MSCG_MD5}
     SOURCE_SUBDIR src/CMake
     CMAKE_ARGS ${CMAKE_REQUEST_PIC} ${EXTRA_MSCG_OPTS}
                -DCMAKE_C_COMPILER=${CMAKE_C_COMPILER}
diff --git a/cmake/Modules/Packages/USER-INTEL.cmake b/cmake/Modules/Packages/USER-INTEL.cmake
index ff0858f0ff..90ab6167a3 100644
--- a/cmake/Modules/Packages/USER-INTEL.cmake
+++ b/cmake/Modules/Packages/USER-INTEL.cmake
@@ -30,7 +30,12 @@ if(INTEL_LRT_MODE STREQUAL "THREADS")
   endif()
 endif()
 if(INTEL_LRT_MODE STREQUAL "C++11")
-  target_compile_definitions(lammps PRIVATE -DLMP_INTEL_USELRT -DLMP_INTEL_LRT11)
+  if(Threads_FOUND)
+    target_compile_definitions(lammps PRIVATE -DLMP_INTEL_USELRT -DLMP_INTEL_LRT11)
+    target_link_libraries(lammps PRIVATE Threads::Threads)
+  else()
+    message(FATAL_ERROR "Must have working threads library for Long-range thread support")
+  endif()
 endif()
 
 if(CMAKE_CXX_COMPILER_ID STREQUAL "Intel")
diff --git a/cmake/Modules/Packages/USER-MOLFILE.cmake b/cmake/Modules/Packages/USER-MOLFILE.cmake
index 4d414acead..427f0ed6fa 100644
--- a/cmake/Modules/Packages/USER-MOLFILE.cmake
+++ b/cmake/Modules/Packages/USER-MOLFILE.cmake
@@ -2,8 +2,4 @@ set(MOLFILE_INCLUDE_DIR "${LAMMPS_LIB_SOURCE_DIR}/molfile" CACHE STRING "Path to
 set(MOLFILE_INCLUDE_DIRS "${MOLFILE_INCLUDE_DIR}")
 add_library(molfile INTERFACE)
 target_include_directories(molfile INTERFACE ${MOLFILE_INCLUDE_DIRS})
-# no need to link with -ldl on windows
-if(NOT ${CMAKE_SYSTEM_NAME} STREQUAL "Windows")
-  target_link_libraries(molfile INTERFACE ${CMAKE_DL_LIBS})
-endif()
 target_link_libraries(lammps PRIVATE molfile)
diff --git a/cmake/Modules/Packages/USER-PLUMED.cmake b/cmake/Modules/Packages/USER-PLUMED.cmake
index 53abf5771a..8719e8179d 100644
--- a/cmake/Modules/Packages/USER-PLUMED.cmake
+++ b/cmake/Modules/Packages/USER-PLUMED.cmake
@@ -53,10 +53,16 @@ if(DOWNLOAD_PLUMED)
   elseif(PLUMED_MODE STREQUAL "RUNTIME")
     set(PLUMED_BUILD_BYPRODUCTS "<INSTALL_DIR>/lib/libplumedWrapper.a")
   endif()
+
+  set(PLUMED_URL "https://github.com/plumed/plumed2/releases/download/v2.7.0/plumed-src-2.7.0.tgz" CACHE STRING "URL for PLUMED tarball")
+  set(PLUMED_MD5 "95f29dd0c067577f11972ff90dfc7d12" CACHE STRING "MD5 checksum of PLUMED tarball")
+  mark_as_advanced(PLUMED_URL)
+  mark_as_advanced(PLUMED_MD5)
+
   include(ExternalProject)
   ExternalProject_Add(plumed_build
-    URL https://github.com/plumed/plumed2/releases/download/v2.7.0/plumed-src-2.7.0.tgz
-    URL_MD5 95f29dd0c067577f11972ff90dfc7d12
+    URL     ${PLUMED_URL}
+    URL_MD5 ${PLUMED_MD5}
     BUILD_IN_SOURCE 1
     CONFIGURE_COMMAND <SOURCE_DIR>/configure --prefix=<INSTALL_DIR>
                                              ${CONFIGURE_REQUEST_PIC}
diff --git a/cmake/Modules/Packages/USER-SCAFACOS.cmake b/cmake/Modules/Packages/USER-SCAFACOS.cmake
index dc5c400c36..fd355420c3 100644
--- a/cmake/Modules/Packages/USER-SCAFACOS.cmake
+++ b/cmake/Modules/Packages/USER-SCAFACOS.cmake
@@ -14,15 +14,19 @@ endif()
 option(DOWNLOAD_SCAFACOS "Download ScaFaCoS library instead of using an already installed one" ${DOWNLOAD_SCAFACOS_DEFAULT})
 if(DOWNLOAD_SCAFACOS)
   message(STATUS "ScaFaCoS download requested - we will build our own")
+  set(SCAFACOS_URL "https://github.com/scafacos/scafacos/releases/download/v1.0.1/scafacos-1.0.1.tar.gz" CACHE STRING "URL for SCAFACOS tarball")
+  set(SCAFACOS_MD5 "bd46d74e3296bd8a444d731bb10c1738" CACHE STRING "MD5 checksum of SCAFACOS tarball")
+  mark_as_advanced(SCAFACOS_URL)
+  mark_as_advanced(SCAFACOS_MD5)
 
   # version 1.0.1 needs a patch to compile and linke cleanly with GCC 10 and later.
-  file(DOWNLOAD https://download.lammps.org/thirdparty/scafacos-1.0.1-fix.diff ${CMAKE_CURRENT_BINARY_DIR}/scafacos-1.0.1.fix.diff
+  file(DOWNLOAD ${LAMMPS_THIRDPARTY_URL}/scafacos-1.0.1-fix.diff ${CMAKE_CURRENT_BINARY_DIR}/scafacos-1.0.1.fix.diff
           EXPECTED_HASH MD5=4baa1333bb28fcce102d505e1992d032)
 
   include(ExternalProject)
   ExternalProject_Add(scafacos_build
-    URL https://github.com/scafacos/scafacos/releases/download/v1.0.1/scafacos-1.0.1.tar.gz
-    URL_MD5 bd46d74e3296bd8a444d731bb10c1738
+    URL     ${SCAFACOS_URL}
+    URL_MD5 ${SCAFACOS_MD5}
     PATCH_COMMAND patch -p1 < ${CMAKE_CURRENT_BINARY_DIR}/scafacos-1.0.1.fix.diff
     CONFIGURE_COMMAND <SOURCE_DIR>/configure --prefix=<INSTALL_DIR> --disable-doc
                                              --enable-fcs-solvers=fmm,p2nfft,direct,ewald,p3m
diff --git a/cmake/Modules/Packages/USER-SMD.cmake b/cmake/Modules/Packages/USER-SMD.cmake
index 67f4aae99d..6d941f9798 100644
--- a/cmake/Modules/Packages/USER-SMD.cmake
+++ b/cmake/Modules/Packages/USER-SMD.cmake
@@ -7,10 +7,14 @@ endif()
 option(DOWNLOAD_EIGEN3 "Download Eigen3 instead of using an already installed one)" ${DOWNLOAD_EIGEN3_DEFAULT})
 if(DOWNLOAD_EIGEN3)
   message(STATUS "Eigen3 download requested - we will build our own")
+  set(EIGEN3_URL "https://gitlab.com/libeigen/eigen/-/archive/3.3.7/eigen-3.3.7.tar.gz" CACHE STRING "URL for Eigen3 tarball")
+  set(EIGEN3_MD5 "9e30f67e8531477de4117506fe44669b" CACHE STRING "MD5 checksum of Eigen3 tarball")
+  mark_as_advanced(EIGEN3_URL)
+  mark_as_advanced(EIGEN3_MD5)
   include(ExternalProject)
   ExternalProject_Add(Eigen3_build
-    URL https://gitlab.com/libeigen/eigen/-/archive/3.3.7/eigen-3.3.7.tar.gz
-    URL_MD5 9e30f67e8531477de4117506fe44669b
+    URL     ${EIGEN3_URL}
+    URL_MD5 ${EIGEN3_MD5}
     CONFIGURE_COMMAND "" BUILD_COMMAND "" INSTALL_COMMAND ""
   )
   ExternalProject_get_property(Eigen3_build SOURCE_DIR)
diff --git a/cmake/Modules/Packages/VORONOI.cmake b/cmake/Modules/Packages/VORONOI.cmake
index 1d6893a978..7feea4c52e 100644
--- a/cmake/Modules/Packages/VORONOI.cmake
+++ b/cmake/Modules/Packages/VORONOI.cmake
@@ -7,6 +7,11 @@ endif()
 option(DOWNLOAD_VORO "Download and compile the Voro++ library instead of using an already installed one" ${DOWNLOAD_VORO_DEFAULT})
 if(DOWNLOAD_VORO)
   message(STATUS "Voro++ download requested - we will build our own")
+  set(VORO_URL "${LAMMPS_THIRDPARTY_URL}/voro++-0.4.6.tar.gz" CACHE STRING "URL for Voro++ tarball")
+  set(VORO_MD5 "2338b824c3b7b25590e18e8df5d68af9" CACHE STRING "MD5 checksum for Voro++ tarball")
+  mark_as_advanced(VORO_URL)
+  mark_as_advanced(VORO_MD5)
+
   include(ExternalProject)
 
   if(BUILD_SHARED_LIBS)
@@ -22,8 +27,8 @@ if(DOWNLOAD_VORO)
   endif()
 
   ExternalProject_Add(voro_build
-    URL https://download.lammps.org/thirdparty/voro++-0.4.6.tar.gz
-    URL_MD5 2338b824c3b7b25590e18e8df5d68af9
+    URL     ${VORO_URL}
+    URL_MD5 ${VORO_MD5}
     PATCH_COMMAND patch -b -p0 < ${LAMMPS_LIB_SOURCE_DIR}/voronoi/voro-make.patch
     CONFIGURE_COMMAND ""
     BUILD_COMMAND make ${VORO_BUILD_OPTIONS}
diff --git a/cmake/Modules/YAML.cmake b/cmake/Modules/YAML.cmake
index a080b566be..c50773568c 100644
--- a/cmake/Modules/YAML.cmake
+++ b/cmake/Modules/YAML.cmake
@@ -2,17 +2,20 @@ message(STATUS "Downloading and building YAML library")
 
 include(ExternalProject)
 set(YAML_URL "https://pyyaml.org/download/libyaml/yaml-0.2.5.tar.gz" CACHE STRING "URL for libyaml tarball")
+set(YAML_MD5 "bb15429d8fb787e7d3f1c83ae129a999" CACHE STRING "MD5 checksum of libyaml tarball")
 mark_as_advanced(YAML_URL)
+mark_as_advanced(YAML_MD5)
+
 ExternalProject_Add(libyaml
                     URL               ${YAML_URL}
-                    URL_MD5           bb15429d8fb787e7d3f1c83ae129a999
+                    URL_MD5           ${YAML_MD5}
                     SOURCE_DIR        "${CMAKE_BINARY_DIR}/yaml-src"
                     BINARY_DIR        "${CMAKE_BINARY_DIR}/yaml-build"
                     CONFIGURE_COMMAND <SOURCE_DIR>/configure ${CONFIGURE_REQUEST_PIC}
                                       CXX=${CMAKE_CXX_COMPILER}
                                       CC=${CMAKE_C_COMPILER}
                                       --prefix=<INSTALL_DIR> --disable-shared
-                    BUILD_BYPRODUCTS  <INSTALL_DIR>/lib/${CMAKE_FIND_LIBRARY_PREFIXES}yaml.a
+                    BUILD_BYPRODUCTS  <INSTALL_DIR>/lib/libyaml${CMAKE_STATIC_LIBRARY_SUFFIX}
                     TEST_COMMAND      "")
 
 ExternalProject_Get_Property(libyaml INSTALL_DIR)
@@ -23,7 +26,7 @@ set(YAML_LIBRARY_DIR ${INSTALL_DIR}/lib)
 file(MAKE_DIRECTORY ${YAML_INCLUDE_DIR})
 file(MAKE_DIRECTORY ${YAML_LIBRARY_DIR})
 
-set(YAML_LIBRARY_PATH ${INSTALL_DIR}/lib/${CMAKE_FIND_LIBRARY_PREFIXES}yaml.a)
+set(YAML_LIBRARY_PATH ${INSTALL_DIR}/lib/libyaml${CMAKE_STATIC_LIBRARY_SUFFIX})
 
 add_library(Yaml::Yaml UNKNOWN IMPORTED)
 set_target_properties(Yaml::Yaml PROPERTIES
diff --git a/cmake/presets/most.cmake b/cmake/presets/most.cmake
index bddefc077b..5dc58b735b 100644
--- a/cmake/presets/most.cmake
+++ b/cmake/presets/most.cmake
@@ -4,7 +4,7 @@
 
 set(ALL_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE
         GRANULAR KSPACE MANYBODY MC MISC MLIAP MOLECULE OPT PERI
-        POEMS PYTHON QEQ REPLICA RIGID SHOCK SNAP SPIN SRD VORONOI
+        PLUGIN POEMS PYTHON QEQ REPLICA RIGID SHOCK SNAP SPIN SRD VORONOI
         USER-BOCS USER-CGDNA USER-CGSDK USER-COLVARS USER-DIFFRACTION
         USER-DPD USER-DRUDE USER-EFF USER-FEP USER-MEAMC USER-MESODPD
         USER-MISC USER-MOFFF USER-OMP USER-PHONON USER-REACTION
diff --git a/cmake/presets/oneapi.cmake b/cmake/presets/oneapi.cmake
new file mode 100644
index 0000000000..ef04167305
--- /dev/null
+++ b/cmake/presets/oneapi.cmake
@@ -0,0 +1,18 @@
+# preset that will enable the LLVM based Intel compilers with support for MPI and OpenMP (on Linux boxes)
+
+set(CMAKE_CXX_COMPILER "icpx" CACHE STRING "" FORCE)
+set(CMAKE_C_COMPILER "icx" CACHE STRING "" FORCE)
+set(CMAKE_Fortran_COMPILER "ifx" CACHE STRING "" FORCE)
+set(MPI_CXX "icpx" CACHE STRING "" FORCE)
+set(MPI_CXX_COMPILER "mpicxx" CACHE STRING "" FORCE)
+unset(HAVE_OMP_H_INCLUDE CACHE)
+
+set(OpenMP_C "icx" CACHE STRING "" FORCE)
+set(OpenMP_C_FLAGS "-qopenmp" CACHE STRING "" FORCE)
+set(OpenMP_C_LIB_NAMES "omp" CACHE STRING "" FORCE)
+set(OpenMP_CXX "icpx" CACHE STRING "" FORCE)
+set(OpenMP_CXX_FLAGS "-qopenmp" CACHE STRING "" FORCE)
+set(OpenMP_CXX_LIB_NAMES "omp" CACHE STRING "" FORCE)
+set(OpenMP_Fortran_FLAGS "-qopenmp" CACHE STRING "" FORCE)
+set(OpenMP_omp_LIBRARY "libiomp5.so" CACHE PATH "" FORCE)
+
diff --git a/doc/Makefile b/doc/Makefile
index 6032aff45f..7deaaf2a2e 100644
--- a/doc/Makefile
+++ b/doc/Makefile
@@ -47,6 +47,8 @@ HAS_PDFLATEX = YES
 endif
 endif
 
+# override settings for PIP commands
+# PIP_OPTIONS = --cert /etc/pki/ca-trust/extracted/openssl/ca-bundle.trust.crt --proxy http://proxy.mydomain.org
 
 #SPHINXEXTRA = -j $(shell $(PYTHON) -c 'import multiprocessing;print(multiprocessing.cpu_count())') $(shell test -f $(BUILDDIR)/doxygen/xml/run.stamp && printf -- "-E")
 
@@ -228,13 +230,13 @@ $(VENV):
 	@( \
 		$(VIRTUALENV) -p $(PYTHON) $(VENV); \
 		. $(VENV)/bin/activate; \
-		pip install --upgrade pip; \
-		pip install -r $(BUILDDIR)/utils/requirements.txt; \
+		pip $(PIP_OPTIONS) install --upgrade pip; \
+		pip $(PIP_OPTIONS) install -r $(BUILDDIR)/utils/requirements.txt; \
 		deactivate;\
 	)
 
 $(MATHJAX):
-	@git clone --depth 1 https://github.com/mathjax/MathJax.git $@
+	@git clone --depth 1 git://github.com/mathjax/MathJax.git $@
 
 $(TXT2RST) $(ANCHORCHECK): $(VENV)
 	@( \
diff --git a/doc/lammps.1 b/doc/lammps.1
index 9351ba5636..c10950643d 100644
--- a/doc/lammps.1
+++ b/doc/lammps.1
@@ -1,4 +1,4 @@
-.TH LAMMPS "10 February 2021" "2021-02-10"
+.TH LAMMPS "8 April 2021" "2021-04-08"
 .SH NAME
 .B LAMMPS
 \- Molecular Dynamics Simulator.
diff --git a/doc/src/Build_basics.rst b/doc/src/Build_basics.rst
index cb6bd9f6aa..30e668a283 100644
--- a/doc/src/Build_basics.rst
+++ b/doc/src/Build_basics.rst
@@ -1,7 +1,7 @@
 Basic build options
 ===================
 
-The following topics are covered on this page, for building both with
+The following topics are covered on this page, for building with both
 CMake and make:
 
 * :ref:`Serial vs parallel build <serial>`
@@ -95,7 +95,7 @@ standard. A more detailed discussion of that is below.
 
       .. note::
 
-         The file ``src/STUBS/mpi.c`` provides a CPU timer function
+         The file ``src/STUBS/mpi.cpp`` provides a CPU timer function
          called ``MPI_Wtime()`` that calls ``gettimeofday()``.  If your
          operating system does not support ``gettimeofday()``, you will
          need to insert code to call another timer.  Note that the
@@ -234,6 +234,8 @@ LAMMPS.
          cmake ../cmake -DCMAKE_C_COMPILER=gcc -DCMAKE_CXX_COMPILER=g++ -DCMAKE_Fortran_COMPILER=gfortran
          # Building with Intel Compilers:
          cmake ../cmake -DCMAKE_C_COMPILER=icc -DCMAKE_CXX_COMPILER=icpc -DCMAKE_Fortran_COMPILER=ifort
+         # Building with Intel oneAPI Compilers:
+         cmake ../cmake -DCMAKE_C_COMPILER=icx -DCMAKE_CXX_COMPILER=icpx -DCMAKE_Fortran_COMPILER=ifx
          # Building with LLVM/Clang Compilers:
          cmake ../cmake -DCMAKE_C_COMPILER=clang -DCMAKE_CXX_COMPILER=clang++ -DCMAKE_Fortran_COMPILER=flang
          # Building with PGI/Nvidia Compilers:
@@ -243,8 +245,10 @@ LAMMPS.
       provided that can be loaded with
       `-C ../cmake/presets/clang.cmake`.  Similarly,
       `-C ../cmake/presets/intel.cmake` should switch the compiler
-      toolchain to the Intel compilers and `-C ../cmake/presets/pgi.cmake`
-      should switch the compiler to the PGI compilers.
+      toolchain to the legacy Intel compilers, `-C ../cmake/presets/oneapi.cmake`
+      will switch to the LLVM based oneAPI Intel compilers,
+      and `-C ../cmake/presets/pgi.cmake`
+      will switch the compiler to the PGI compilers.
 
       In addition you can set ``CMAKE_TUNE_FLAGS`` to specifically add
       compiler flags to tune for optimal performance on given hosts. By
@@ -526,6 +530,20 @@ you want to copy files to is protected.
          make                        # perform make after CMake command
          make install                # perform the installation into prefix
 
+      During the installation process CMake will by default remove any runtime
+      path settings for loading shared libraries.  Because of this you may
+      have to set or modify the ``LD_LIBRARY_PATH`` (or ``DYLD_LIBRARY_PATH``)
+      environment variable, if you are installing LAMMPS into a non-system
+      location and/or are linking to libraries in a non-system location that
+      depend on such runtime path settings.
+      As an alternative you may set the CMake variable ``LAMMPS_INSTALL_RPATH``
+      to ``on`` and then the runtime paths for any linked shared libraries
+      and the library installation folder for the LAMMPS library will be
+      embedded and thus the requirement to set environment variables is avoided.
+      The ``off`` setting is usually preferred for packaged binaries or when
+      setting up environment modules, the ``on`` setting is more convenient
+      for installing software into a non-system or personal folder.
+
    .. tab:: Traditional make
 
       There is no "install" option in the ``src/Makefile`` for LAMMPS.
diff --git a/doc/src/Build_extras.rst b/doc/src/Build_extras.rst
index 8f1154a167..3af018c656 100644
--- a/doc/src/Build_extras.rst
+++ b/doc/src/Build_extras.rst
@@ -120,21 +120,21 @@ CMake build
    -D GPU_API=value             # value = opencl (default) or cuda or hip
    -D GPU_PREC=value            # precision setting
                                 # value = double or mixed (default) or single
-   -D OCL_TUNE=value            # hardware choice for GPU_API=opencl
-                                # generic (default) or intel (Intel CPU) or fermi, kepler, cypress (NVIDIA)
    -D GPU_ARCH=value            # primary GPU hardware choice for GPU_API=cuda
                                 # value = sm_XX, see below
                                 # default is sm_50
    -D HIP_ARCH=value            # primary GPU hardware choice for GPU_API=hip
                                 # value depends on selected HIP_PLATFORM
-                                # default is 'gfx906' for HIP_PLATFORM=hcc and 'sm_50' for HIP_PLATFORM=nvcc
+                                # default is 'gfx906' for HIP_PLATFORM=amd and 'sm_50' for HIP_PLATFORM=nvcc
    -D HIP_USE_DEVICE_SORT=value # enables GPU sorting
                                 # value = yes (default) or no
-   -D CUDPP_OPT=value           # optimization setting for GPU_API=cuda
-                                # enables CUDA Performance Primitives Optimizations, must be "no" for CUDA_MPS_SUPPORT=yes
-                                # value = yes (default) or no
+   -D CUDPP_OPT=value           # use GPU binning on with CUDA (should be off for modern GPUs)
+                                # enables CUDA Performance Primitives, must be "no" for CUDA_MPS_SUPPORT=yes
+                                # value = yes or no (default)
    -D CUDA_MPS_SUPPORT=value    # enables some tweaks required to run with active nvidia-cuda-mps daemon
                                 # value = yes or no (default)
+   -D USE_STATIC_OPENCL_LOADER=value  # downloads/includes OpenCL ICD loader library, no local OpenCL headers/libs needed
+                                      # value = yes (default) or no
 
 :code:`GPU_ARCH` settings for different GPU hardware is as follows:
 
@@ -161,19 +161,32 @@ When building with CMake, you **must NOT** build the GPU library in ``lib/gpu``
 using the traditional build procedure. CMake will detect files generated by that
 process and will terminate with an error and a suggestion for how to remove them.
 
+If you are compiling for OpenCL, the default setting is to download, build, and
+link with a static OpenCL ICD loader library and standard OpenCL headers.  This
+way no local OpenCL development headers or library needs to be present and only
+OpenCL compatible drivers need to be installed to use OpenCL.  If this is not
+desired, you can set :code:`USE_STATIC_OPENCL_LOADER` to :code:`no`.
+
 If you are compiling with HIP, note that before running CMake you will have to
 set appropriate environment variables. Some variables such as
-:code:`HCC_AMDGPU_TARGET` or :code:`CUDA_PATH` are necessary for :code:`hipcc`
+:code:`HCC_AMDGPU_TARGET` (for ROCm <= 4.0) or :code:`CUDA_PATH` are necessary for :code:`hipcc`
 and the linker to work correctly.
 
 .. code:: bash
 
-   # AMDGPU target
+   # AMDGPU target (ROCm <= 4.0)
    export HIP_PLATFORM=hcc
    export HCC_AMDGPU_TARGET=gfx906
    cmake -D PKG_GPU=on -D GPU_API=HIP -D HIP_ARCH=gfx906 -D CMAKE_CXX_COMPILER=hipcc ..
    make -j 4
 
+.. code:: bash
+
+   # AMDGPU target (ROCm >= 4.1)
+   export HIP_PLATFORM=amd
+   cmake -D PKG_GPU=on -D GPU_API=HIP -D HIP_ARCH=gfx906 -D CMAKE_CXX_COMPILER=hipcc ..
+   make -j 4
+
 .. code:: bash
 
    # CUDA target (not recommended, use GPU_ARCH=cuda)
@@ -224,11 +237,12 @@ GPU architectures as supported by the CUDA toolkit in use. This is done
 through using the "--gencode " flag, which can be used multiple times and
 thus support all GPU architectures supported by your CUDA compiler.
 
-To include CUDA performance primitives set the Makefile variable
-``CUDPP_OPT = -DUSE_CUDPP -Icudpp_mini``.
+To enable GPU binning via CUDA performance primitives set the Makefile variable
+``CUDPP_OPT = -DUSE_CUDPP -Icudpp_mini``.  This should **not** be used with
+most modern GPUs.
 
 To support the CUDA multiprocessor server you can set the define
-``-DCUDA_PROXY``.  Please note that in this case you should **not** use
+``-DCUDA_PROXY``.  Please note that in this case you must **not** use
 the CUDA performance primitives and thus set the variable ``CUDPP_OPT``
 to empty.
 
@@ -258,18 +272,18 @@ To build with this package, the KIM library with API v2 must be downloaded
 and built on your system. It must include the KIM models that you want to
 use with LAMMPS.
 
-If you would like to use the :doc:`kim_query <kim_commands>`
+If you would like to use the :doc:`kim query <kim_commands>`
 command, you also need to have libcurl installed with the matching
 development headers and the curl-config tool.
 
-If you would like to use the :doc:`kim_property <kim_commands>`
+If you would like to use the :doc:`kim property <kim_commands>`
 command, you need to build LAMMPS with the PYTHON package installed
 and linked to Python 3.6 or later. See the :ref:`PYTHON package build info <python>`
 for more details on this. After successfully building LAMMPS with Python, you
-also need to install the kim-property Python package, which can be easily done using
-*pip* as ``pip install kim-property``, or from the *conda-forge* channel as
-``conda install kim-property`` if LAMMPS is built in Conda. More detailed
-information is available at:
+also need to install the ``kim-property`` Python package, which can be easily
+done using *pip* as ``pip install kim-property``, or from the *conda-forge*
+channel as ``conda install kim-property`` if LAMMPS is built in Conda. More
+detailed information is available at:
 `kim-property installation <https://github.com/openkim/kim-property#installing-kim-property>`_.
 
 In addition to installing the KIM API, it is also necessary to install the
@@ -309,7 +323,7 @@ minutes to hours) to build.  Of course you only need to do that once.)
 
       You can download and build the KIM library manually if you prefer;
       follow the instructions in ``lib/kim/README``.  You can also do
-      this in one step from the lammps/src dir, using a command like
+      this in one step from the lammps/src directory, using a command like
       these, which simply invoke the ``lib/kim/Install.py`` script with
       the specified args.
 
@@ -329,7 +343,7 @@ minutes to hours) to build.  Of course you only need to do that once.)
 
       .. code-block:: make
 
-         LMP_INC =       -DLMP_NO_SSL_CHECK
+         LMP_INC = -DLMP_NO_SSL_CHECK
 
 Debugging OpenKIM web queries in LAMMPS
 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
@@ -377,10 +391,11 @@ Enabling the extra unit tests have some requirements,
   Conda. More detailed information is available at:
   `kim-property installation <https://github.com/openkim/kim-property#installing-kim-property>`_.
 * It is also necessary to install
-  ``EAM_Dynamo_Mendelev_2007_Zr__MO_848899341753_000``, and
-  ``EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005`` KIM models.
+  ``EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000``,
+  ``EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005``, and
+  ``LennardJones612_UniversalShifted__MO_959249795837_003`` KIM models.
   See `Obtaining KIM Models <http://openkim.org/doc/usage/obtaining-models>`_
-  to learn how to install a pre-build binary of the OpenKIM Repository of
+  to learn how to install a pre-built binary of the OpenKIM Repository of
   Models or see
   `Installing KIM Models <https://openkim.org/doc/usage/obtaining-models/#installing_models>`_
   to learn how to install the specific KIM models.
diff --git a/doc/src/Build_link.rst b/doc/src/Build_link.rst
index 3d66371304..5255620231 100644
--- a/doc/src/Build_link.rst
+++ b/doc/src/Build_link.rst
@@ -20,16 +20,8 @@ the suffix ``.so.0`` (or some other number).
 .. note::
 
    Care should be taken to use the same MPI library for the calling code
-   and the LAMMPS library.  The ``library.h`` file includes ``mpi.h``
-   and uses definitions from it so those need to be available and
-   consistent.  When LAMMPS is compiled with the included STUBS MPI
-   library, then its ``mpi.h`` file needs to be included.  While it is
-   technically possible to use a full MPI library in the calling code
-   and link to a serial LAMMPS library compiled with MPI STUBS, it is
-   recommended to use the *same* MPI library for both, and then use
-   ``MPI_Comm_split()`` in the calling code to pass a suitable
-   communicator with a subset of MPI ranks to the function creating the
-   LAMMPS instance.
+   and the LAMMPS library unless LAMMPS is to be compiled without (real)
+   MPI support using the include STUBS MPI library.
 
 Link with LAMMPS as a static library
 ------------------------------------
@@ -110,7 +102,7 @@ executable, that are also required to link the LAMMPS executable.
 
       .. code-block:: bash
 
-         gcc -c -O -I${HOME}/lammps/src/STUBS -I${HOME}/lammps/src -caller.c
+         gcc -c -O -I${HOME}/lammps/src -caller.c
          g++ -o caller caller.o -L${HOME}/lammps/lib/poems \
                       -L${HOME}/lammps/src/STUBS -L${HOME}/lammps/src \
                       -llammps_serial -lpoems -lmpi_stubs
@@ -174,7 +166,7 @@ the POEMS package installed becomes:
 
       .. code-block:: bash
 
-         gcc -c -O -I${HOME}/lammps/src/STUBS -I${HOME}/lammps/src -caller.c
+         gcc -c -O -I${HOME}/lammps/src -caller.c
          g++ -o caller caller.o -L${HOME}/lammps/src -llammps_serial
 
 Locating liblammps.so at runtime
diff --git a/doc/src/Build_manual.rst b/doc/src/Build_manual.rst
index 59e4e3235b..3bf0337b31 100644
--- a/doc/src/Build_manual.rst
+++ b/doc/src/Build_manual.rst
@@ -74,7 +74,11 @@ For the documentation build a python virtual environment is set up in
 the folder ``doc/docenv`` and various python packages are installed into
 that virtual environment via the ``pip`` tool.  For rendering embedded
 LaTeX code also the `MathJax <https://www.mathjax.org/>`_ JavaScript
-engine needs to be downloaded.
+engine needs to be downloaded.  If you need to pass additional options
+to the pip commands to work (e.g. to use a web proxy or to point to
+additional SSL certificates) you can set them via the ``PIP_OPTIONS``
+environment variable or uncomment and edit the ``PIP_OPTIONS`` setting
+at beginning of the makefile.
 
 The actual translation is then done via ``make`` commands in the doc
 folder.  The following ``make`` commands are available:
@@ -108,7 +112,10 @@ installation of the HTML manual pages into the "install" step when
 installing LAMMPS after the CMake build via ``cmake --build . --target
 install``.  The documentation build is included in the default build
 target, but can also be requested independently with
-``cmake --build . --target doc``.
+``cmake --build . --target doc``.  If you need to pass additional options
+to the pip commands to work (e.g. to use a web proxy or to point to
+additional SSL certificates) you can set them via the ``PIP_OPTIONS``
+environment variable.
 
 .. code-block:: bash
 
diff --git a/doc/src/Commands_all.rst b/doc/src/Commands_all.rst
index a38bd5f0db..b43fd0ed56 100644
--- a/doc/src/Commands_all.rst
+++ b/doc/src/Commands_all.rst
@@ -60,11 +60,7 @@ An alphabetic list of all general LAMMPS commands.
    * :doc:`include <include>`
    * :doc:`info <info>`
    * :doc:`jump <jump>`
-   * :doc:`kim_init <kim_commands>`
-   * :doc:`kim_interactions <kim_commands>`
-   * :doc:`kim_param <kim_commands>`
-   * :doc:`kim_property <kim_commands>`
-   * :doc:`kim_query <kim_commands>`
+   * :doc:`kim <kim_commands>`
    * :doc:`kspace_modify <kspace_modify>`
    * :doc:`kspace_style <kspace_style>`
    * :doc:`label <label>`
@@ -90,6 +86,7 @@ An alphabetic list of all general LAMMPS commands.
    * :doc:`pair_style <pair_style>`
    * :doc:`pair_write <pair_write>`
    * :doc:`partition <partition>`
+   * :doc:`plugin <plugin>`
    * :doc:`prd <prd>`
    * :doc:`print <print>`
    * :doc:`processors <processors>`
diff --git a/doc/src/Commands_bond.rst b/doc/src/Commands_bond.rst
index a826228219..70a021849d 100644
--- a/doc/src/Commands_bond.rst
+++ b/doc/src/Commands_bond.rst
@@ -126,7 +126,7 @@ OPT.
    * :doc:`quadratic (o) <dihedral_quadratic>`
    * :doc:`spherical <dihedral_spherical>`
    * :doc:`table (o) <dihedral_table>`
-   * :doc:`table/cut <dihedral_table_cut>`
+   * :doc:`table/cut <dihedral_table>`
 
 .. _improper:
 
diff --git a/doc/src/Commands_fix.rst b/doc/src/Commands_fix.rst
index 26dcc1101c..4793568288 100644
--- a/doc/src/Commands_fix.rst
+++ b/doc/src/Commands_fix.rst
@@ -114,7 +114,7 @@ OPT.
    * :doc:`nph/eff <fix_nh_eff>`
    * :doc:`nph/sphere (o) <fix_nph_sphere>`
    * :doc:`nphug <fix_nphug>`
-   * :doc:`npt (iko) <fix_nh>`
+   * :doc:`npt (giko) <fix_nh>`
    * :doc:`npt/asphere (o) <fix_npt_asphere>`
    * :doc:`npt/body <fix_npt_body>`
    * :doc:`npt/cauchy <fix_npt_cauchy>`
@@ -122,8 +122,8 @@ OPT.
    * :doc:`npt/sphere (o) <fix_npt_sphere>`
    * :doc:`npt/uef <fix_nh_uef>`
    * :doc:`numdiff <fix_numdiff>`
-   * :doc:`nve (iko) <fix_nve>`
-   * :doc:`nve/asphere (i) <fix_nve_asphere>`
+   * :doc:`nve (giko) <fix_nve>`
+   * :doc:`nve/asphere (gi) <fix_nve_asphere>`
    * :doc:`nve/asphere/noforce <fix_nve_asphere_noforce>`
    * :doc:`nve/awpmd <fix_nve_awpmd>`
    * :doc:`nve/body <fix_nve_body>`
@@ -138,7 +138,7 @@ OPT.
    * :doc:`nve/spin <fix_nve_spin>`
    * :doc:`nve/tri <fix_nve_tri>`
    * :doc:`nvk <fix_nvk>`
-   * :doc:`nvt (iko) <fix_nh>`
+   * :doc:`nvt (giko) <fix_nh>`
    * :doc:`nvt/asphere (o) <fix_nvt_asphere>`
    * :doc:`nvt/body <fix_nvt_body>`
    * :doc:`nvt/eff <fix_nh_eff>`
diff --git a/doc/src/Commands_pair.rst b/doc/src/Commands_pair.rst
index f5b1ef9b38..080f3eff20 100644
--- a/doc/src/Commands_pair.rst
+++ b/doc/src/Commands_pair.rst
@@ -122,7 +122,7 @@ OPT.
    * :doc:`lebedeva/z <pair_lebedeva_z>`
    * :doc:`lennard/mdf <pair_mdf>`
    * :doc:`line/lj <pair_line_lj>`
-   * :doc:`lj/charmm/coul/charmm (iko) <pair_charmm>`
+   * :doc:`lj/charmm/coul/charmm (giko) <pair_charmm>`
    * :doc:`lj/charmm/coul/charmm/implicit (ko) <pair_charmm>`
    * :doc:`lj/charmm/coul/long (gikot) <pair_charmm>`
    * :doc:`lj/charmm/coul/long/soft (o) <pair_fep_soft>`
@@ -163,6 +163,7 @@ OPT.
    * :doc:`lj/long/dipole/long <pair_dipole>`
    * :doc:`lj/long/tip4p/long (o) <pair_lj_long>`
    * :doc:`lj/mdf <pair_mdf>`
+   * :doc:`lj/relres (o) <pair_lj_relres>`
    * :doc:`lj/sdk (gko) <pair_sdk>`
    * :doc:`lj/sdk/coul/long (go) <pair_sdk>`
    * :doc:`lj/sdk/coul/msm (o) <pair_sdk>`
@@ -186,7 +187,7 @@ OPT.
    * :doc:`mgpt <pair_mgpt>`
    * :doc:`mie/cut (g) <pair_mie>`
    * :doc:`mliap <pair_mliap>`
-   * :doc:`mm3/switch3/coulgauss/long <pair_mm3_switch3_coulgauss_long>`
+   * :doc:`mm3/switch3/coulgauss/long <pair_lj_switch3_coulgauss_long>`
    * :doc:`momb <pair_momb>`
    * :doc:`morse (gkot) <pair_morse>`
    * :doc:`morse/smooth/linear (o) <pair_morse>`
diff --git a/doc/src/Developer.rst b/doc/src/Developer.rst
index 3a0c03b7ea..f54bc4152f 100644
--- a/doc/src/Developer.rst
+++ b/doc/src/Developer.rst
@@ -14,6 +14,7 @@ of time and requests from the LAMMPS user community.
    Developer_flow
    Developer_write
    Developer_notes
+   Developer_plugins
    Developer_unittest
    Classes
    Developer_utils
diff --git a/doc/src/Developer_plugins.rst b/doc/src/Developer_plugins.rst
new file mode 100644
index 0000000000..68f1f1387c
--- /dev/null
+++ b/doc/src/Developer_plugins.rst
@@ -0,0 +1,258 @@
+Writing plugins
+---------------
+
+Plugins provide a mechanism to add functionality to a LAMMPS executable
+without recompiling LAMMPS.  The functionality for this and the
+:doc:`plugin command <plugin>` are implemented in the
+:ref:`PLUGIN package <PKG-PLUGIN>` which must be installed to use plugins.
+
+Plugins use the operating system's capability to load dynamic shared
+object (DSO) files in a way similar shared libraries and then reference
+specific functions in those DSOs.  Any DSO file with plugins has to include
+an initialization function with a specific name, "lammpsplugin_init", that
+has to follow specific rules described below.  When loading the DSO with
+the "plugin" command, this function is looked up and called and will then
+register the contained plugin(s) with LAMMPS.
+
+From the programmer perspective this can work because of the object
+oriented design of LAMMPS where all pair style commands are derived from
+the class Pair, all fix style commands from the class Fix and so on and
+usually only functions present in those base classes are called
+directly.  When a :doc:`pair_style` command or :doc:`fix` command is
+issued a new instance of such a derived class is created.  This is done
+by a so-called factory function which is mapped to the style name.  Thus
+when, for example, the LAMMPS processes the command ``pair_style lj/cut
+2.5``, LAMMPS will look up the factory function for creating the
+``PairLJCut`` class and then execute it.  The return value of that
+function is a ``Pair *`` pointer and the pointer will be assigned to the
+location for the currently active pair style.
+
+A DSO file with a plugin thus has to implement such a factory function
+and register it with LAMMPS so that it gets added to the map of available
+styles of the given category.  To register a plugin with LAMMPS an
+initialization function has to be present in the DSO file called
+``lammpsplugin_init`` which is called with three ``void *`` arguments:
+a pointer to the current LAMMPS instance, a pointer to the opened DSO
+handle, and a pointer to the registration function.  The registration
+function takes two arguments: a pointer to a ``lammpsplugin_t`` struct
+with information about the plugin and a pointer to the current LAMMPS
+instance.  Please see below for an example of how the registration is
+done.
+
+Members of ``lammpsplugin_t``
+^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+
+.. list-table::
+   :header-rows: 1
+   :widths: auto
+
+   * - Member
+     - Description
+   * - version
+     - LAMMPS Version string the plugin was compiled for
+   * - style
+     - Style of the plugin (pair, bond, fix, command, etc.)
+   * - name
+     - Name of the plugin style
+   * - info
+     - String with information about the plugin
+   * - author
+     - String with the name and email of the author
+   * - creator.v1
+     - Pointer to factory function for pair, bond, angle, dihedral, or improper styles
+   * - creator.v2
+     - Pointer to factory function for compute, fix, or region styles
+   * - creator.v3
+     - Pointer to factory function for command styles
+   * - handle
+     - Pointer to the open DSO file handle
+
+Only one of the three alternate creator entries can be used at a time
+and which of those is determined by the style of plugin. The "creator.v1"
+element is for factory functions of supported styles computing forces (i.e.
+pair, bond, angle, dihedral, or improper styles) and the function takes
+as single argument the pointer to the LAMMPS instance. The factory function
+is cast to the ``lammpsplugin_factory1`` type before assignment.  The
+"creator.v2" element is for factory functions creating an instance of
+a fix, compute, or region style and takes three arguments: a pointer to
+the LAMMPS instance, an integer with the length of the argument list and
+a ``char **`` pointer to the list of arguments. The factory function pointer
+needs to be cast to the ``lammpsplugin_factory2`` type before assignment.
+The "creator.v3" element takes the same arguments as "creator.v3" but is
+specific to creating command styles: the factory function has to instantiate
+the command style locally passing the LAMMPS pointer as argument and then
+call its "command" member function with the number and list of arguments.
+The factory function pointer needs to be cast to the
+``lammpsplugin_factory3`` type before assignment.
+
+Pair style example
+^^^^^^^^^^^^^^^^^^
+
+As an example, a hypothetical pair style plugin "morse2" implemented in
+a class ``PairMorse2`` in the files ``pair_morse2.h`` and
+``pair_morse2.cpp`` with the factory function and initialization
+function would look like this:
+
+.. code-block:: C++
+
+  #include "lammpsplugin.h"
+  #include "version.h"
+  #include "pair_morse2.h"
+
+  using namespace LAMMPS_NS;
+
+  static Pair *morse2creator(LAMMPS *lmp)
+  {
+    return new PairMorse2(lmp);
+  }
+
+  extern "C" void lammpsplugin_init(void *lmp, void *handle, void *regfunc)
+  {
+    lammpsplugin_regfunc register_plugin = (lammpsplugin_regfunc) regfunc;
+    lammpsplugin_t plugin;
+
+    plugin.version = LAMMPS_VERSION;
+    plugin.style   = "pair";
+    plugin.name    = "morse2";
+    plugin.info    = "Morse2 variant pair style v1.0";
+    plugin.author  = "Axel Kohlmeyer (akohlmey@gmail.com)";
+    plugin.creator.v1 = (lammpsplugin_factory1 *) &morse2creator;
+    plugin.handle  = handle;
+    (*register_plugin)(&plugin,lmp);
+  }
+
+The factory function in this example is called ``morse2creator()``.  It
+receives a pointer to the LAMMPS class as only argument and thus has to
+be assigned to the *creator.v1* member of the plugin struct and cast to the
+``lammpsplugin_factory1`` pointer type.  It returns a
+pointer to the allocated class instance derived from the ``Pair`` class.
+This function may be declared static to avoid clashes with other plugins.
+The name of the derived class, ``PairMorse2``, must be unique inside
+the entire LAMMPS executable.
+
+Fix style example
+^^^^^^^^^^^^^^^^^
+
+If the factory function would be for a fix or compute, which take three
+arguments (a pointer to the LAMMPS class, the number of arguments and the
+list of argument strings), then the pointer type is ``lammpsplugin_factory2``
+and it must be assigned to the *creator.v2* member of the plugin struct.
+Below is an example for that:
+
+.. code-block:: C++
+
+  #include "lammpsplugin.h"
+  #include "version.h"
+  #include "fix_nve2.h"
+
+  using namespace LAMMPS_NS;
+
+  static Fix *nve2creator(LAMMPS *lmp, int argc, char **argv)
+  {
+    return new FixNVE2(lmp,argc,argv);
+  }
+
+  extern "C" void lammpsplugin_init(void *lmp, void *handle, void *regfunc)
+  {
+    lammpsplugin_regfunc register_plugin = (lammpsplugin_regfunc) regfunc;
+    lammpsplugin_t plugin;
+
+    plugin.version = LAMMPS_VERSION;
+    plugin.style   = "fix";
+    plugin.name    = "nve2";
+    plugin.info    = "NVE2 variant fix style v1.0";
+    plugin.author  = "Axel Kohlmeyer (akohlmey@gmail.com)";
+    plugin.creator.v2 = (lammpsplugin_factory2 *) &nve2creator;
+    plugin.handle  = handle;
+    (*register_plugin)(&plugin,lmp);
+  }
+
+Command style example
+^^^^^^^^^^^^^^^^^^^^^
+For command styles there is a third variant of factory function as
+demonstrated in the following example, which also shows that the
+implementation of the plugin class may also be within the same
+file as the plugin interface code:
+
+.. code-block:: C++
+
+   #include "lammpsplugin.h"
+
+   #include "comm.h"
+   #include "error.h"
+   #include "pointers.h"
+   #include "version.h"
+
+   #include <cstring>
+
+   namespace LAMMPS_NS {
+     class Hello : protected Pointers {
+      public:
+       Hello(class LAMMPS *lmp) : Pointers(lmp) {};
+       void command(int, char **);
+     };
+   }
+
+   using namespace LAMMPS_NS;
+
+   void Hello::command(int argc, char **argv)
+   {
+      if (argc != 1) error->all(FLERR,"Illegal hello command");
+      if (comm->me == 0)
+        utils::logmesg(lmp,fmt::format("Hello, {}!\n",argv[0]));
+   }
+
+   static void hellocreator(LAMMPS *lmp, int argc, char **argv)
+   {
+     Hello hello(lmp);
+     hello.command(argc,argv);
+   }
+
+   extern "C" void lammpsplugin_init(void *lmp, void *handle, void *regfunc)
+   {
+     lammpsplugin_t plugin;
+     lammpsplugin_regfunc register_plugin = (lammpsplugin_regfunc) regfunc;
+
+     plugin.version = LAMMPS_VERSION;
+     plugin.style   = "command";
+     plugin.name    = "hello";
+     plugin.info    = "Hello world command v1.0";
+     plugin.author  = "Axel Kohlmeyer (akohlmey@gmail.com)";
+     plugin.creator.v3 = (lammpsplugin_factory3 *) &hellocreator;
+     plugin.handle  = handle;
+     (*register_plugin)(&plugin,lmp);
+   }
+
+Additional Details
+^^^^^^^^^^^^^^^^^^
+
+The initialization function **must** be called ``lammpsplugin_init``, it
+**must** have C bindings and it takes three void pointers as arguments.
+The first is a pointer to the LAMMPS class that calls it and it needs to
+be passed to the registration function.  The second argument is a
+pointer to the internal handle of the DSO file, this needs to be added
+to the plugin info struct, so that the DSO can be closed and unloaded
+when all its contained plugins are unloaded.  The third argument is a
+function pointer to the registration function and needs to be stored
+in a variable of ``lammpsplugin_regfunc`` type and then called with a
+pointer to the ``lammpsplugin_t`` struct and the pointer to the LAMMPS
+instance as arguments to register a single plugin.  There may be multiple
+calls to multiple plugins in the same initialization function.
+
+To register a plugin a struct of the ``lammpsplugin_t`` needs to be filled
+with relevant info: current LAMMPS version string, kind of style, name of
+style, info string, author string, pointer to factory function, and the
+DSO handle.  The registration function is called with a pointer to the address
+of this struct and the pointer of the LAMMPS class.  The registration function
+will then add the factory function of the plugin style to the respective
+style map under the provided name.  It will also make a copy of the struct
+in a list of all loaded plugins and update the reference counter for loaded
+plugins from this specific DSO file.
+
+The pair style itself (i.e. the PairMorse2 class in this example) can be
+written just like any other pair style that is included in LAMMPS.  For
+a plugin, the use of the ``PairStyle`` macro in the section encapsulated
+by ``#ifdef PAIR_CLASS`` is not needed, since the mapping of the class
+name to the style name is done by the plugin registration function with
+the information from the ``lammpsplugin_t`` struct.  It may be included
+in case the new code is intended to be later included in LAMMPS directly.
diff --git a/doc/src/Developer_unittest.rst b/doc/src/Developer_unittest.rst
index 4487dff11c..52753ee1b4 100644
--- a/doc/src/Developer_unittest.rst
+++ b/doc/src/Developer_unittest.rst
@@ -4,10 +4,10 @@ Adding tests for unit testing
 This section discusses adding or expanding tests for the unit test
 infrastructure included into the LAMMPS source code distribution.
 Unlike example inputs, unit tests focus on testing the "local" behavior
-of individual features, tend to run very fast, and should be set up to
-cover as much of the added code as possible.  When contributing code to
-the distribution, the LAMMPS developers will appreciate if additions
-to the integrated unit test facility are included.
+of individual features, tend to run fast, and should be set up to cover
+as much of the added code as possible.  When contributing code to the
+distribution, the LAMMPS developers will appreciate if additions to the
+integrated unit test facility are included.
 
 Given the complex nature of MD simulations where many operations can
 only be performed when suitable "real" simulation environment has been
@@ -50,6 +50,9 @@ available:
    * - File name:
      - Test name:
      - Description:
+   * - ``test_argutils.cpp``
+     - ArgInfo
+     - Tests for ``ArgInfo`` class used by LAMMPS
    * - ``test_fmtlib.cpp``
      - FmtLib
      - Tests for ``fmtlib::`` functions used by LAMMPS
@@ -155,23 +158,27 @@ have the desired effect:
    {
        ASSERT_EQ(lmp->update->ntimestep, 0);
 
-       if (!verbose) ::testing::internal::CaptureStdout();
-       lmp->input->one("reset_timestep 10");
-       if (!verbose) ::testing::internal::GetCapturedStdout();
+       BEGIN_HIDE_OUTPUT();
+       command("reset_timestep 10");
+       END_HIDE_OUTPUT();
        ASSERT_EQ(lmp->update->ntimestep, 10);
 
-       if (!verbose) ::testing::internal::CaptureStdout();
-       lmp->input->one("reset_timestep 0");
-       if (!verbose) ::testing::internal::GetCapturedStdout();
+       BEGIN_HIDE_OUTPUT();
+       command("reset_timestep 0");
+       END_HIDE_OUTPUT();
        ASSERT_EQ(lmp->update->ntimestep, 0);
+
+       TEST_FAILURE(".*ERROR: Timestep must be >= 0.*", command("reset_timestep -10"););
+       TEST_FAILURE(".*ERROR: Illegal reset_timestep .*", command("reset_timestep"););
+       TEST_FAILURE(".*ERROR: Illegal reset_timestep .*", command("reset_timestep 10 10"););
+       TEST_FAILURE(".*ERROR: Expected integer .*", command("reset_timestep xxx"););
    }
 
-Please note the use of the (global) verbose variable to control whether
-the LAMMPS command will be silent by capturing the output or not.  In
-the default case, verbose == false, the test output will be compact and
-not mixed with LAMMPS output. However setting the verbose flag (via
-setting the ``TEST_ARGS`` environment variable, ``TEST_ARGS=-v``) can be
-helpful to understand why tests fail unexpectedly.
+Please note the use of the ``BEGIN_HIDE_OUTPUT`` and ``END_HIDE_OUTPUT``
+functions that will capture output from running LAMMPS.  This is normally
+discarded but by setting the verbose flag (via setting the ``TEST_ARGS``
+environment variable, ``TEST_ARGS=-v``) it can be printed and used to
+understand why tests fail unexpectedly.
 
 Another complexity of these tests stems from the need to capture
 situations where LAMMPS will stop with an error, i.e. handle so-called
@@ -210,6 +217,12 @@ The following test programs are currently available:
    * - ``test_lattice_region.cpp``
      - LatticeRegion
      - Tests to validate the :doc:`lattice <lattice>` and :doc:`region <region>` commands
+   * - ``test_groups.cpp``
+     - GroupTest
+     - Tests to validate the :doc:`group <group>` command
+   * - ``test_variables.cpp``
+     - VariableTest
+     - Tests to validate the :doc:`variable <variable>` command
    * - ``test_kim_commands.cpp``
      - KimCommands
      - Tests for several commands from the :ref:`KIM package <PKG-KIM>`
diff --git a/doc/src/Developer_utils.rst b/doc/src/Developer_utils.rst
index 2945420b5a..17b4715dc7 100644
--- a/doc/src/Developer_utils.rst
+++ b/doc/src/Developer_utils.rst
@@ -101,9 +101,15 @@ and parsing files or arguments.
 .. doxygenfunction:: split_words
    :project: progguide
 
+.. doxygenfunction:: split_lines
+   :project: progguide
+
 .. doxygenfunction:: strmatch
    :project: progguide
 
+.. doxygenfunction:: strfind
+   :project: progguide
+
 .. doxygenfunction:: is_integer
    :project: progguide
 
diff --git a/doc/src/Howto_bioFF.rst b/doc/src/Howto_bioFF.rst
index bac1b566e1..9bffe5d4c9 100644
--- a/doc/src/Howto_bioFF.rst
+++ b/doc/src/Howto_bioFF.rst
@@ -91,6 +91,7 @@ documentation for the formula it computes.
 * :doc:`bond_style <bond_harmonic>` harmonic
 * :doc:`bond_style <bond_morse>` morse
 
+* :doc:`angle_style <angle_cosine_squared>` cosine/squared
 * :doc:`angle_style <angle_harmonic>` harmonic
 * :doc:`angle_style <angle_cosine>` cosine
 * :doc:`angle_style <angle_cosine_periodic>` cosine/periodic
diff --git a/doc/src/Howto_cmake.rst b/doc/src/Howto_cmake.rst
index 6d597f8a7f..655c90bfd9 100644
--- a/doc/src/Howto_cmake.rst
+++ b/doc/src/Howto_cmake.rst
@@ -296,6 +296,8 @@ Some common CMake variables
      - Description
    * - ``CMAKE_INSTALL_PREFIX``
      - root directory of install location for ``make install``  (default: ``$HOME/.local``)
+   * - ``LAMMPS_INSTALL_RPATH``
+     - set or remove runtime path setting from binaries for ``make install`` (default: ``off``)
    * - ``CMAKE_BUILD_TYPE``
      - controls compilation options:
        one of ``RelWithDebInfo`` (default), ``Release``, ``Debug``, ``MinSizeRel``
@@ -409,10 +411,10 @@ interface (``ccmake`` or ``cmake-gui``).
 .. note::
 
    Using a preset to select a compiler package (``clang.cmake``,
-   ``gcc.cmake``, or ``intel.cmake``) are an exception to the option
-   of updating the configuration incrementally, as they will trigger
-   a reset of cached internal CMake settings and thus reset them to
-   their default values.
+   ``gcc.cmake``, ``intel.cmake``, ``oneapi.cmake``, or ``pgi.cmake``)
+   are an exception to the mechanism of updating the configuration incrementally,
+   as they will trigger a reset of cached internal CMake settings and thus
+   reset settings to their default values.
 
 Compilation and build targets
 -----------------------------
diff --git a/doc/src/Howto_granular.rst b/doc/src/Howto_granular.rst
index c696d44249..70c2b2fbb7 100644
--- a/doc/src/Howto_granular.rst
+++ b/doc/src/Howto_granular.rst
@@ -18,12 +18,13 @@ This compute
 
 calculates rotational kinetic energy which can be :doc:`output with thermodynamic info <Howto_output>`.
 
-Use one of these 3 pair potentials, which compute forces and torques
+Use one of these 4 pair potentials, which compute forces and torques
 between interacting pairs of particles:
 
-* :doc:`pair_style <pair_style>` gran/history
-* :doc:`pair_style <pair_style>` gran/no_history
-* :doc:`pair_style <pair_style>` gran/hertzian
+* :doc:`pair_style gran/history <pair_gran>`
+* :doc:`pair_style gran/no_history <pair_gran>`
+* :doc:`pair_style gran/hertzian <pair_gran>`
+* :doc:`pair_style granular <pair_granular>`
 
 These commands implement fix options specific to granular systems:
 
@@ -31,6 +32,7 @@ These commands implement fix options specific to granular systems:
 * :doc:`fix pour <fix_pour>`
 * :doc:`fix viscous <fix_viscous>`
 * :doc:`fix wall/gran <fix_wall_gran>`
+* :doc:`fix wall/gran/region <fix_wall_gran_region>`
 
 The fix style *freeze* zeroes both the force and torque of frozen
 atoms, and should be used for granular system instead of the fix style
diff --git a/doc/src/Install_git.rst b/doc/src/Install_git.rst
index a84f31a80d..3c10171ea3 100644
--- a/doc/src/Install_git.rst
+++ b/doc/src/Install_git.rst
@@ -86,33 +86,59 @@ check out any other desired branch) first.
 
 Once you have updated your local files with a ``git pull`` (or ``git
 checkout``), you still need to re-build LAMMPS if any source files have
-changed.  To do this, you should cd to the src directory and type:
+changed.  How to do this depends on the build system you are using.
 
-.. code-block:: bash
+.. tabs::
 
-   $ make purge             # remove any deprecated src files
-   $ make package-update    # sync package files with src files
-   $ make foo               # re-build for your machine (mpi, serial, etc)
+   .. tab:: CMake build
 
-just as described on the :doc:`Apply patch <Install_patch>` page,
-after a patch has been installed.
+      Change to your build folder and type:
 
-.. warning::
+      .. code-block:: bash
 
-   If you wish to edit/change a src file that is from a
-   package, you should edit the version of the file inside the package
-   sub-directory with src, then re-install the package.  The version in
-   the source directory is merely a copy and will be wiped out if you type "make
-   package-update".
+         cmake . --build
 
-.. warning::
+      CMake should auto-detect whether it needs to re-run the CMake
+      configuration step and otherwise redo the build for all files
+      that have been changed or files that depend on changed files.
+      In case some build options have been changed or renamed, you
+      may have to update those by running:
 
-   The GitHub servers support both the "git://" and
-   "https://" access protocols for anonymous read-only access.  If you
-   have a correspondingly configured GitHub account, you may also use
-   SSH access with the URL "git@github.com:lammps/lammps.git".
+      .. code-block:: bash
 
-The LAMMPS GitHub project is managed by Christoph Junghans (LANL,
-junghans at lanl.gov), Axel Kohlmeyer (Temple U, akohlmey at
-gmail.com) and Richard Berger (Temple U, richard.berger at
-temple.edu).
+         cmake .
+
+      and then rebuild.
+
+   .. tab:: Traditional make
+
+      Switch to the src directory and type:
+
+      .. code-block:: bash
+
+         $ make purge             # remove any deprecated src files
+         $ make package-update    # sync package files with src files
+         $ make foo               # re-build for your machine (mpi, serial, etc)
+
+      Just as described on the :doc:`Apply patch <Install_patch>` page,
+      after a patch has been installed.
+
+      .. warning::
+
+         If you wish to edit/change a src file that is from a package,
+         you should edit the version of the file inside the package
+         sub-directory with src, then re-install the package.  The
+         version in the source directory is merely a copy and will be
+         wiped out if you type "make package-update".
+
+.. admonition:: Git protocols
+   :class: note
+
+   The servers at github.com support the "git://" and "https://" access
+   protocols for anonymous, read-only access.  If you have a suitably
+   configured GitHub account, you may also use SSH protocol with the
+   URL "git@github.com:lammps/lammps.git".
+
+The LAMMPS GitHub project is currently managed by Axel Kohlmeyer
+(Temple U, akohlmey at gmail.com) and Richard Berger (Temple U,
+richard.berger at temple.edu).
diff --git a/doc/src/Install_patch.rst b/doc/src/Install_patch.rst
index 39e007bb67..b1f36b19e0 100644
--- a/doc/src/Install_patch.rst
+++ b/doc/src/Install_patch.rst
@@ -43,24 +43,54 @@ up to date.
 * A list of updated files print out to the screen.  The -b switch
   creates backup files of your originals (e.g. src/force.cpp.orig), so
   you can manually undo the patch if something goes wrong.
-* Type the following from the src directory, to enforce consistency
-  between the src and package directories.  This is OK to do even if you
-  don't use one or more packages.  If you are applying several patches
-  successively, you only need to type this once at the end. The purge
-  command removes deprecated src files if any were removed by the patch
-  from package sub-directories.
 
-  .. code-block:: bash
+* Once you have updated your local files you need to re-build LAMMPS.
+  If you are applying several patches successively, you only need to
+  do the rebuild once at the end. How to do it depends on the build
+  system you are using.
 
-     $ make purge
-     $ make package-update
+  .. tabs::
 
-* Re-build LAMMPS via the "make" command.
+     .. tab:: CMake build
 
-.. warning::
+        Change to your build folder and type:
 
-   If you wish to edit/change a source file that is part of a package,
-   you should edit the version of the file inside the package folder in
-   src, and then re-install or update the package.  The version in the
-   src directory is merely a copy and will be wiped out when you type
-   "make package-update".
+        .. code-block:: bash
+
+           cmake . --build
+
+        CMake should auto-detect whether it needs to re-run the CMake
+        configuration step and otherwise redo the build for all files
+        that have been changed or files that depend on changed files.
+        In case some build options have been changed or renamed, you
+        may have to update those by running:
+
+        .. code-block:: bash
+
+           cmake .
+
+        and then rebuild.
+
+     .. tab:: Traditional make
+
+        Switch to the src directory and type:
+
+        .. code-block:: bash
+
+           $ make purge             # remove any deprecated src files
+           $ make package-update    # sync package files with src files
+           $ make foo               # re-build for your machine (mpi, serial, etc)
+
+        to enforce consistency of the source between the src folder
+        and package directories.  This is OK to do even if you don't
+        use any packages. The "make purge" command removes any deprecated
+        src files if they were removed by the patch from a package
+        sub-directory.
+
+        .. warning::
+
+           If you wish to edit/change a src file that is from a package,
+           you should edit the version of the file inside the package
+           sub-directory with src, then re-install the package.  The
+           version in the source directory is merely a copy and will be
+           wiped out if you type "make package-update".
diff --git a/doc/src/Install_tarball.rst b/doc/src/Install_tarball.rst
index 7c9e834104..6f87df8a21 100644
--- a/doc/src/Install_tarball.rst
+++ b/doc/src/Install_tarball.rst
@@ -33,22 +33,19 @@ in its name, e.g. lammps-23Jun18.
 
 ----------
 
-You can also download a zip file via the "Clone or download" button on
-the `LAMMPS GitHub site <git_>`_.  The file name will be lammps-master.zip
-which can be unzipped with the following command, to create
-a lammps-master dir:
+You can also download a compressed tar or zip archives from the
+"Assets" sections of the `LAMMPS GitHub releases site <git_>`_.
+The file name will be lammps-<version>.zip which can be unzipped
+with the following command, to create a lammps-<version> dir:
 
 .. code-block:: bash
 
    $ unzip lammps*.zip
 
-This version is the most up-to-date LAMMPS development version.  It
-will have the date of the most recent patch release (see the file
-src/version.h).  But it will also include any new bug-fixes or
-features added since the last patch release.  They will be included in
-the next patch release tarball.
+This version corresponds to the selected LAMMPS patch or stable
+release.
 
-.. _git: https://github.com/lammps/lammps
+.. _git: https://github.com/lammps/lammps/releases
 
 ----------
 
diff --git a/doc/src/Intro_features.rst b/doc/src/Intro_features.rst
index 7898d5018b..648c427b11 100644
--- a/doc/src/Intro_features.rst
+++ b/doc/src/Intro_features.rst
@@ -85,7 +85,7 @@ commands)
 * water potentials: TIP3P, TIP4P, SPC
 * implicit solvent potentials: hydrodynamic lubrication, Debye
 * force-field compatibility with common CHARMM, AMBER, DREIDING,     OPLS, GROMACS, COMPASS options
-* access to the `OpenKIM Repository <http://openkim.org>`_ of potentials via     :doc:`kim_init, kim_interactions, and kim_query <kim_commands>` commands
+* access to the `OpenKIM Repository <http://openkim.org>`_ of potentials via     :doc:`kim command <kim_commands>`
 * hybrid potentials: multiple pair, bond, angle, dihedral, improper     potentials can be used in one simulation
 * overlaid potentials: superposition of multiple pair potentials
 
diff --git a/doc/src/Library_scatter.rst b/doc/src/Library_scatter.rst
index 40a79c2d9b..b45f45f6fb 100644
--- a/doc/src/Library_scatter.rst
+++ b/doc/src/Library_scatter.rst
@@ -76,7 +76,7 @@ It documents the following functions:
 
 -----------------------
 
-.. doxygenfunction:: lammps_create_atoms(void *handle, int n, int *id, int *type, double *x, double *v, int *image, int bexpand)
+.. doxygenfunction:: lammps_create_atoms(void *handle, int n, const int *id, const int *type, const double *x, const double *v, const int *image, int bexpand)
    :project: progguide
 
 
diff --git a/doc/src/Packages_details.rst b/doc/src/Packages_details.rst
index 455df083e4..b662ae73c7 100644
--- a/doc/src/Packages_details.rst
+++ b/doc/src/Packages_details.rst
@@ -50,6 +50,7 @@ page gives those details.
    * :ref:`MSCG <PKG-MSCG>`
    * :ref:`OPT <PKG-OPT>`
    * :ref:`PERI <PKG-PERI>`
+   * :ref:`PLUGIN <PKG-PLUGIN>`
    * :ref:`POEMS <PKG-POEMS>`
    * :ref:`PYTHON <PKG-PYTHON>`
    * :ref:`QEQ <PKG-QEQ>`
@@ -367,17 +368,19 @@ KIM package
 
 **Contents:**
 
-This package contains a set of commands that serve as a wrapper on the
+This package contains a command with a set of sub-commands that serve as a
+wrapper on the
 `Open Knowledgebase of Interatomic Models (OpenKIM) <https://openkim.org>`_
 repository of interatomic models (IMs) enabling compatible ones to be used in
 LAMMPS simulations.
 
-This includes :doc:`kim_init <kim_commands>`, and
-:doc:`kim_interactions <kim_commands>` commands to select, initialize and
-instantiate the IM, a :doc:`kim_query <kim_commands>` command to perform web
+
+This includes :doc:`kim init <kim_commands>`, and
+:doc:`kim interactions <kim_commands>` commands to select, initialize and
+instantiate the IM, a :doc:`kim query <kim_commands>` command to perform web
 queries for material property predictions of OpenKIM IMs, a
-:doc:`kim_param <kim_commands>` command to access KIM Model Parameters from
-LAMMPS, and a :doc:`kim_property <kim_commands>` command to write material
+:doc:`kim param <kim_commands>` command to access KIM Model Parameters from
+LAMMPS, and a :doc:`kim property <kim_commands>` command to write material
 properties computed in LAMMPS to standard KIM property instance format.
 
 Support for KIM IMs that conform to the
@@ -386,8 +389,8 @@ is provided by the :doc:`pair_style kim <pair_kim>` command.
 
 .. note::
 
-   The command *pair_style kim* is called by *kim_interactions* and
-   is not recommended to be directly used in input scripts.
+   The command *pair_style kim* is called by *kim interactions* and is not
+   recommended to be directly used in input scripts.
 
 To use this package you must have the KIM API library available on your
 system. The KIM API is available for download on the
@@ -404,7 +407,7 @@ and is funded by the `National Science Foundation <https://www.nsf.gov/>`_.
 API and the *pair_style kim* command. Yaser Afshar (U Minnesota),
 Axel Kohlmeyer (Temple U), Ellad Tadmor (U Minnesota), and
 Daniel Karls (U Minnesota) contributed to the
-:doc:`kim_commands <kim_commands>` interface in close collaboration with
+:doc:`kim command <kim_commands>` interface in close collaboration with
 Ryan Elliott.
 
 **Install:**
@@ -414,7 +417,7 @@ This package has :ref:`specific installation instructions <kim>` on the
 
 **Supporting info:**
 
-* :doc:`kim_commands <kim_commands>`
+* :doc:`kim command <kim_commands>`
 * :doc:`pair_style kim <pair_kim>`
 * src/KIM: filenames -> commands
 * src/KIM/README
@@ -841,6 +844,28 @@ Foster (UTSA).
 
 ----------
 
+.. _PKG-PLUGIN:
+
+PLUGIN package
+--------------
+
+**Contents:**
+
+A :doc:`plugin <plugin>` command that can load and unload several
+kind of styles in LAMMPS from shared object files at runtime without
+having to recompile and relink LAMMPS.
+
+**Authors:** Axel Kohlmeyer (Temple U)
+
+**Supporting info:**
+
+* src/PLUGIN: filenames -> commands
+* :doc:`plugin command <plugin>`
+* :doc:`Information on writing plugins <Developer_plugins>`
+* examples/plugin
+
+----------
+
 .. _PKG-POEMS:
 
 POEMS package
@@ -1430,8 +1455,8 @@ oscillators as a model of polarization.  See the :doc:`Howto drude <Howto_drude>
 for an overview of how to use the package.  There are auxiliary tools
 for using this package in tools/drude.
 
-**Authors:** Alain Dequidt (U Blaise Pascal Clermont-Ferrand), Julien
-Devemy (CNRS), and Agilio Padua (U Blaise Pascal).
+**Authors:** Alain Dequidt (U Clermont Auvergne), Julien
+Devemy (CNRS), and Agilio Padua (ENS de Lyon).
 
 **Supporting info:**
 
@@ -1498,7 +1523,7 @@ methods for performing FEP simulations by using a :doc:`fix adapt/fep <fix_adapt
 which have a "soft" in their style name.  There are auxiliary tools
 for using this package in tools/fep; see its README file.
 
-**Author:** Agilio Padua (Universite Blaise Pascal Clermont-Ferrand)
+**Author:** Agilio Padua (ENS de Lyon)
 
 **Supporting info:**
 
@@ -2454,6 +2479,6 @@ which discuss the `QuickFF <quickff_>`_ methodology.
 * :doc:`bond_style mm3 <bond_mm3>`
 * :doc:`improper_style distharm <improper_distharm>`
 * :doc:`improper_style sqdistharm <improper_sqdistharm>`
-* :doc:`pair_style mm3/switch3/coulgauss/long <pair_mm3_switch3_coulgauss_long>`
+* :doc:`pair_style mm3/switch3/coulgauss/long <pair_lj_switch3_coulgauss_long>`
 * :doc:`pair_style lj/switch3/coulgauss/long <pair_lj_switch3_coulgauss_long>`
 * examples/USER/yaff
diff --git a/doc/src/Packages_standard.rst b/doc/src/Packages_standard.rst
index ab9be69ab3..81623c8d4a 100644
--- a/doc/src/Packages_standard.rst
+++ b/doc/src/Packages_standard.rst
@@ -71,6 +71,8 @@ package:
 +----------------------------------+--------------------------------------+----------------------------------------------------+------------------------------------------------------+---------+
 | :ref:`PERI <PKG-PERI>`           | Peridynamics models                  | :doc:`pair_style peri <pair_peri>`                 | peri                                                 | no      |
 +----------------------------------+--------------------------------------+----------------------------------------------------+------------------------------------------------------+---------+
+| :ref:`PLUGIN <PKG-PLUGIN>`       | Plugin loader command                | :doc:`plugin <plugin>`                             | plugins                                              | no      |
++----------------------------------+--------------------------------------+----------------------------------------------------+------------------------------------------------------+---------+
 | :ref:`POEMS <PKG-POEMS>`         | coupled rigid body motion            | :doc:`fix poems <fix_poems>`                       | rigid                                                | int     |
 +----------------------------------+--------------------------------------+----------------------------------------------------+------------------------------------------------------+---------+
 | :ref:`PYTHON <PKG-PYTHON>`       | embed Python code in an input script | :doc:`python <python>`                             | python                                               | sys     |
diff --git a/doc/src/Python_atoms.rst b/doc/src/Python_atoms.rst
index 92b9677d16..be0d4ff800 100644
--- a/doc/src/Python_atoms.rst
+++ b/doc/src/Python_atoms.rst
@@ -50,7 +50,7 @@ against invalid accesses.
 
       **Numpy Methods**:
 
-      * :py:meth:`numpy.extract_atom() <lammps.numpy_wrapper.extract_atom()>`: extract a per-atom quantity as numpy array
+      * :py:meth:`numpy.extract_atom() <lammps.numpy_wrapper.numpy_wrapper.extract_atom()>`: extract a per-atom quantity as numpy array
 
    .. tab:: PyLammps/IPyLammps API
 
diff --git a/doc/src/Python_formats.rst b/doc/src/Python_formats.rst
new file mode 100644
index 0000000000..b9ffdba632
--- /dev/null
+++ b/doc/src/Python_formats.rst
@@ -0,0 +1,11 @@
+Output Readers
+==============
+
+.. py:module:: lammps.formats
+
+The Python package contains the :py:mod:`lammps.formats` module, which
+provides classes to post-process some of the output files generated by LAMMPS.
+
+.. automodule:: lammps.formats
+   :members:
+   :noindex:
diff --git a/doc/src/Python_head.rst b/doc/src/Python_head.rst
index 09071171ad..3e84ed4506 100644
--- a/doc/src/Python_head.rst
+++ b/doc/src/Python_head.rst
@@ -13,6 +13,7 @@ together.
    Python_module
    Python_ext
    Python_call
+   Python_formats
    Python_examples
    Python_error
    Python_trouble
diff --git a/doc/src/Python_module.rst b/doc/src/Python_module.rst
index 59be645cbd..c19d4b0345 100644
--- a/doc/src/Python_module.rst
+++ b/doc/src/Python_module.rst
@@ -61,7 +61,7 @@ functions. Below is a detailed documentation of the API.
 .. autoclass:: lammps.lammps
    :members:
 
-.. autoclass:: lammps.numpy::numpy_wrapper
+.. autoclass:: lammps.numpy_wrapper::numpy_wrapper
    :members:
 
 ----------
@@ -134,23 +134,23 @@ Style Constants
    to request from computes or fixes. See :cpp:enum:`_LMP_STYLE_CONST`
    for the equivalent constants in the C library interface. Used in
    :py:func:`lammps.extract_compute`, :py:func:`lammps.extract_fix`, and their NumPy variants
-   :py:func:`lammps.numpy.extract_compute() <lammps.numpy.numpy_wrapper.extract_compute>` and
-   :py:func:`lammps.numpy.extract_fix() <lammps.numpy.numpy_wrapper.extract_fix>`.
+   :py:func:`lammps.numpy.extract_compute() <lammps.numpy_wrapper.numpy_wrapper.extract_compute>` and
+   :py:func:`lammps.numpy.extract_fix() <lammps.numpy_wrapper.numpy_wrapper.extract_fix>`.
 
 .. _py_type_constants:
 
 Type Constants
 --------------
 
-.. py:data:: LMP_TYPE_SCALAR, LMP_TYLE_VECTOR, LMP_TYPE_ARRAY, LMP_SIZE_VECTOR, LMP_SIZE_ROWS, LMP_SIZE_COLS
+.. py:data:: LMP_TYPE_SCALAR, LMP_TYPE_VECTOR, LMP_TYPE_ARRAY, LMP_SIZE_VECTOR, LMP_SIZE_ROWS, LMP_SIZE_COLS
    :type: int
 
    Constants in the :py:mod:`lammps` module to select what type of data
    to request  from computes  or fixes.  See :cpp:enum:`_LMP_TYPE_CONST`
    for the equivalent constants in the C library interface. Used in
    :py:func:`lammps.extract_compute`, :py:func:`lammps.extract_fix`, and their NumPy variants
-   :py:func:`lammps.numpy.extract_compute() <lammps.numpy.numpy_wrapper.extract_compute>` and
-   :py:func:`lammps.numpy.extract_fix() <lammps.numpy.numpy_wrapper.extract_fix>`.
+   :py:func:`lammps.numpy.extract_compute() <lammps.numpy_wrapper.numpy_wrapper.extract_compute>` and
+   :py:func:`lammps.numpy.extract_fix() <lammps.numpy_wrapper.numpy_wrapper.extract_fix>`.
 
 .. _py_vartype_constants:
 
@@ -170,6 +170,6 @@ Classes representing internal objects
    :members:
    :no-undoc-members:
 
-.. autoclass:: lammps.numpy::NumPyNeighList
+.. autoclass:: lammps.numpy_wrapper::NumPyNeighList
    :members:
    :no-undoc-members:
diff --git a/doc/src/Python_neighbor.rst b/doc/src/Python_neighbor.rst
index 80651b608f..00c4cc8996 100644
--- a/doc/src/Python_neighbor.rst
+++ b/doc/src/Python_neighbor.rst
@@ -1,6 +1,43 @@
 Neighbor list access
 ====================
 
+Access to neighbor lists is handled through a couple of wrapper classes
+that allows to treat it like either a python list or a NumPy array.  The
+access procedure is similar to that of the C-library interface: use one
+of the "find" functions to look up the index of the neighbor list in the
+global table of neighbor lists and then get access to the neighbor list
+data. The code sample below demonstrates reading the neighbor list data
+using the NumPy access method.
+
+.. code-block:: python
+
+   from lammps import lammps
+   import numpy as np
+
+   lmp = lammps()
+   lmp.commands_string("""
+   region box block -2 2 -2 2 -2 2
+   lattice fcc 1.0
+   create_box 1 box
+   create_atoms 1 box
+   mass 1 1.0
+   pair_style lj/cut 2.5
+   pair_coeff 1 1 1.0 1.0
+   run 0 post no""")
+
+   # look up the neighbor list
+   nlidx = lmp.find_pair_neighlist('lj/cut')
+   nl = lmp.numpy.get_neighlist(nlidx)
+   tags = lmp.extract_atom('id')
+   print("half neighbor list with {} entries".format(nl.size))
+   # print neighbor list contents
+   for i in range(0,nl.size):
+       idx, nlist  = nl.get(i)
+       print("\natom {} with ID {} has {} neighbors:".format(idx,tags[idx],nlist.size))
+       if nlist.size > 0:
+           for n in np.nditer(nlist):
+               print("  atom {} with ID {}".format(n,tags[n]))
+
 **Methods:**
 
 * :py:meth:`lammps.get_neighlist() <lammps.lammps.get_neighlist()>`: Get neighbor list for given index
@@ -14,5 +51,5 @@ Neighbor list access
 
 **NumPy Methods:**
 
-* :py:meth:`lammps.numpy.get_neighlist() <lammps.numpy_wrapper.get_neighlist()>`: Get neighbor list for given index, which uses NumPy arrays for its element neighbor arrays
-* :py:meth:`lammps.numpy.get_neighlist_element_neighbors() <lammps.numpy_wrapper.get_neighlist_element_neighbors()>`: Get element in neighbor list and its neighbors (as numpy array)
+* :py:meth:`lammps.numpy.get_neighlist() <lammps.numpy_wrapper.numpy_wrapper.get_neighlist()>`: Get neighbor list for given index, which uses NumPy arrays for its element neighbor arrays
+* :py:meth:`lammps.numpy.get_neighlist_element_neighbors() <lammps.numpy_wrapper.numpy_wrapper.get_neighlist_element_neighbors()>`: Get element in neighbor list and its neighbors (as numpy array)
diff --git a/doc/src/Python_objects.rst b/doc/src/Python_objects.rst
index ec29863d38..4c8161b8bd 100644
--- a/doc/src/Python_objects.rst
+++ b/doc/src/Python_objects.rst
@@ -36,9 +36,9 @@ computes, fixes, or variables in LAMMPS using the :py:mod:`lammps` module.
       Python subscripting. The values will be zero for atoms not in the
       specified group.
 
-      :py:meth:`lammps.numpy.extract_compute() <lammps.numpy_wrapper.extract_compute()>`,
-      :py:meth:`lammps.numpy.extract_fix() <lammps.numpy_wrapper.extract_fix()>`, and
-      :py:meth:`lammps.numpy.extract_variable() <lammps.numpy_wrapper.extract_variable()>` are
+      :py:meth:`lammps.numpy.extract_compute() <lammps.numpy_wrapper.numpy_wrapper.extract_compute()>`,
+      :py:meth:`lammps.numpy.extract_fix() <lammps.numpy_wrapper.numpy_wrapper.extract_fix()>`, and
+      :py:meth:`lammps.numpy.extract_variable() <lammps.numpy_wrapper.numpy_wrapper.extract_variable()>` are
       equivalent NumPy implementations that return NumPy arrays instead of ``ctypes`` pointers.
 
       The :py:meth:`lammps.set_variable() <lammps.lammps.set_variable()>` method sets an
@@ -54,9 +54,9 @@ computes, fixes, or variables in LAMMPS using the :py:mod:`lammps` module.
 
       **NumPy Methods**:
 
-      * :py:meth:`lammps.numpy.extract_compute() <lammps.numpy_wrapper.extract_compute()>`: extract value(s) from a compute, return arrays as numpy arrays
-      * :py:meth:`lammps.numpy.extract_fix() <lammps.numpy_wrapper.extract_fix()>`: extract value(s) from a fix, return arrays as numpy arrays
-      * :py:meth:`lammps.numpy.extract_variable() <lammps.numpy_wrapper.extract_variable()>`: extract value(s) from a variable, return arrays as numpy arrays
+      * :py:meth:`lammps.numpy.extract_compute() <lammps.numpy_wrapper.numpy_wrapper.extract_compute()>`: extract value(s) from a compute, return arrays as numpy arrays
+      * :py:meth:`lammps.numpy.extract_fix() <lammps.numpy_wrapper.numpy_wrapper.extract_fix()>`: extract value(s) from a fix, return arrays as numpy arrays
+      * :py:meth:`lammps.numpy.extract_variable() <lammps.numpy_wrapper.numpy_wrapper.extract_variable()>`: extract value(s) from a variable, return arrays as numpy arrays
 
 
    .. tab:: PyLammps/IPyLammps API
diff --git a/doc/src/Speed_gpu.rst b/doc/src/Speed_gpu.rst
index 56eb48cd0e..709a3ad3bb 100644
--- a/doc/src/Speed_gpu.rst
+++ b/doc/src/Speed_gpu.rst
@@ -1,11 +1,14 @@
 GPU package
 ===========
 
-The GPU package was developed by Mike Brown while at SNL and ORNL
-and his collaborators, particularly Trung Nguyen (now at Northwestern).
-It provides GPU versions of many pair styles and for parts of the
-:doc:`kspace_style pppm <kspace_style>` for long-range Coulombics.
-It has the following general features:
+The GPU package was developed by Mike Brown while at SNL and ORNL (now
+at Intel Corp.) and his collaborators, particularly Trung Nguyen (now at
+Northwestern).  Support for AMD GPUs via HIP was added by Vsevolod Nikolskiy
+and coworkers at HSE University.
+
+The GPU package provides GPU versions of many pair styles and for
+parts of the :doc:`kspace_style pppm <kspace_style>` for long-range
+Coulombics.  It has the following general features:
 
 * It is designed to exploit common GPU hardware configurations where one
   or more GPUs are coupled to many cores of one or more multi-core CPUs,
@@ -24,8 +27,9 @@ It has the following general features:
   force vectors.
 * LAMMPS-specific code is in the GPU package.  It makes calls to a
   generic GPU library in the lib/gpu directory.  This library provides
-  NVIDIA support as well as more general OpenCL support, so that the
-  same functionality is supported on a variety of hardware.
+  either Nvidia support, AMD support, or more general OpenCL support
+  (for Nvidia GPUs, AMD GPUs, Intel GPUs, and multi-core CPUs).
+  so that the same functionality is supported on a variety of hardware.
 
 **Required hardware/software:**
 
@@ -45,12 +49,23 @@ to have the OpenCL headers and the (vendor neutral) OpenCL library installed.
 In OpenCL mode, the acceleration depends on having an `OpenCL Installable Client Driver (ICD) <https://www.khronos.org/news/permalink/opencl-installable-client-driver-icd-loader>`_
 installed. There can be multiple of them for the same or different hardware
 (GPUs, CPUs, Accelerators) installed at the same time. OpenCL refers to those
-as 'platforms'.  The GPU library will select the **first** suitable platform,
-but this can be overridden using the device option of the :doc:`package <package>`
+as 'platforms'.  The GPU library will try to auto-select the best suitable platform,
+but this can be overridden using the platform option of the :doc:`package <package>`
 command. run lammps/lib/gpu/ocl_get_devices to get a list of available
 platforms and devices with a suitable ICD available.
 
-To compute and use this package in HIP mode, you have to have the AMD ROCm
+To compile and use this package for Intel GPUs, OpenCL or the Intel oneAPI
+HPC Toolkit can be installed using linux package managers. The latter also
+provides optimized C++, MPI, and many other libraries and tools. See:
+
+* https://software.intel.com/content/www/us/en/develop/tools/oneapi/hpc-toolkit/download.html
+
+If you do not have a discrete GPU card installed, this package can still provide
+significant speedups on some CPUs that include integrated GPUs. Additionally, for
+many macs, OpenCL is already included with the OS and Makefiles are available
+in the lib/gpu directory.
+
+To compile and use this package in HIP mode, you have to have the AMD ROCm
 software installed. Versions of ROCm older than 3.5 are currently deprecated
 by AMD.
 
@@ -75,10 +90,20 @@ automatically if you create more MPI tasks/node than there are
 GPUs/mode.  E.g. with 8 MPI tasks/node and 2 GPUs, each GPU will be
 shared by 4 MPI tasks.
 
+The GPU package also has limited support for OpenMP for both
+multi-threading and vectorization of routines that are run on the CPUs.
+This requires that the GPU library and LAMMPS are built with flags to
+enable OpenMP support (e.g. -fopenmp). Some styles for time integration
+are also available in the GPU package. These run completely on the CPUs
+in full double precision, but exploit multi-threading and vectorization
+for faster performance.
+
 Use the "-sf gpu" :doc:`command-line switch <Run_options>`, which will
 automatically append "gpu" to styles that support it.  Use the "-pk
 gpu Ng" :doc:`command-line switch <Run_options>` to set Ng = # of
-GPUs/node to use.
+GPUs/node to use. If Ng is 0, the number is selected automatically as
+the number of matching GPUs that have the highest number of compute
+cores.
 
 .. code-block:: bash
 
@@ -87,8 +112,8 @@ GPUs/node to use.
    mpirun -np 48 -ppn 12 lmp_machine -sf gpu -pk gpu 2 -in in.script   # ditto on 4 16-core nodes
 
 Note that if the "-sf gpu" switch is used, it also issues a default
-:doc:`package gpu 1 <package>` command, which sets the number of
-GPUs/node to 1.
+:doc:`package gpu 0 <package>` command, which will result in
+automatic selection of the number of GPUs to use.
 
 Using the "-pk" switch explicitly allows for setting of the number of
 GPUs/node to use and additional options.  Its syntax is the same as
@@ -138,6 +163,13 @@ Likewise, you should experiment with the precision setting for the GPU
 library to see if single or mixed precision will give accurate
 results, since they will typically be faster.
 
+MPI parallelism typically outperforms OpenMP parallelism, but in some
+cases using fewer MPI tasks and multiple OpenMP threads with the GPU
+package can give better performance. 3-body potentials can often perform
+better with multiple OMP threads because the inter-process communication
+is higher for these styles with the GPU package in order to allow
+deterministic results.
+
 **Guidelines for best performance:**
 
 * Using multiple MPI tasks per GPU will often give the best performance,
@@ -161,6 +193,12 @@ results, since they will typically be faster.
   :doc:`angle <angle_style>`, :doc:`dihedral <dihedral_style>`,
   :doc:`improper <improper_style>`, and :doc:`long-range <kspace_style>`
   calculations will not be included in the "Pair" time.
+* Since only part of the pppm kspace style is GPU accelerated, it
+  may be faster to only use GPU acceleration for Pair styles with
+  long-range electrostatics.  See the "pair/only" keyword of the
+  package command for a shortcut to do that.  The work between kspace
+  on the CPU and non-bonded interactions on the GPU can be balanced
+  through adjusting the coulomb cutoff without loss of accuracy.
 * When the *mode* setting for the package gpu command is force/neigh,
   the time for neighbor list calculations on the GPU will be added into
   the "Pair" time, not the "Neigh" time.  An additional breakdown of the
diff --git a/doc/src/Speed_packages.rst b/doc/src/Speed_packages.rst
index 600c4ac2b4..6210242413 100644
--- a/doc/src/Speed_packages.rst
+++ b/doc/src/Speed_packages.rst
@@ -16,7 +16,7 @@ These are the accelerator packages currently in LAMMPS, either as
 standard or user packages:
 
 +-----------------------------------------+-------------------------------------------------------+
-| :doc:`GPU Package <Speed_gpu>`          | for NVIDIA GPUs as well as OpenCL support             |
+| :doc:`GPU Package <Speed_gpu>`          | for GPUs via CUDA, OpenCL, or ROCm HIP                |
 +-----------------------------------------+-------------------------------------------------------+
 | :doc:`USER-INTEL Package <Speed_intel>` | for Intel CPUs and Intel Xeon Phi                     |
 +-----------------------------------------+-------------------------------------------------------+
@@ -43,7 +43,7 @@ three kinds of hardware, via the listed packages:
 +-----------------+-----------------------------------------------------------------------------------------------------------------------------+
 | Many-core CPUs  | :doc:`USER-INTEL <Speed_intel>`, :doc:`KOKKOS <Speed_kokkos>`, :doc:`USER-OMP <Speed_omp>`, :doc:`OPT <Speed_opt>` packages |
 +-----------------+-----------------------------------------------------------------------------------------------------------------------------+
-| NVIDIA/AMD GPUs | :doc:`GPU <Speed_gpu>`, :doc:`KOKKOS <Speed_kokkos>` packages                                                               |
+| GPUs            | :doc:`GPU <Speed_gpu>`, :doc:`KOKKOS <Speed_kokkos>` packages                                                               |
 +-----------------+-----------------------------------------------------------------------------------------------------------------------------+
 | Intel Phi/AVX   | :doc:`USER-INTEL <Speed_intel>`, :doc:`KOKKOS <Speed_kokkos>` packages                                                      |
 +-----------------+-----------------------------------------------------------------------------------------------------------------------------+
@@ -154,8 +154,8 @@ Here is a brief summary of what the various packages provide.  Details
 are in the individual accelerator sections.
 
 * Styles with a "gpu" suffix are part of the GPU package and can be run
-  on NVIDIA or AMD GPUs.  The speed-up on a GPU depends on a variety of
-  factors, discussed in the accelerator sections.
+  on Intel, NVIDIA, or AMD GPUs.  The speed-up on a GPU depends on a
+  variety of factors, discussed in the accelerator sections.
 * Styles with an "intel" suffix are part of the USER-INTEL
   package. These styles support vectorized single and mixed precision
   calculations, in addition to full double precision.  In extreme cases,
diff --git a/doc/src/Tools.rst b/doc/src/Tools.rst
index 8f0c06adec..376489dcce 100644
--- a/doc/src/Tools.rst
+++ b/doc/src/Tools.rst
@@ -93,6 +93,7 @@ Miscellaneous tools
    * :ref:`i-pi <ipi>`
    * :ref:`kate <kate>`
    * :ref:`LAMMPS shell <lammps_shell>`
+   * :ref:`LAMMPS magic patterns for file(1) <magic>`
    * :ref:`singularity <singularity_tool>`
    * :ref:`SWIG interface <swig>`
    * :ref:`vim <vim>`
@@ -267,7 +268,7 @@ data file in the required format.
 See the header of the polarizer.py file for details.
 
 The tool is authored by Agilio Padua and Alain Dequidt: agilio.padua
-at univ-bpclermont.fr, alain.dequidt at univ-bpclermont.fr
+at ens-lyon.fr, alain.dequidt at uca.fr
 
 ----------
 
@@ -341,8 +342,7 @@ The tools/fep directory contains Python scripts useful for
 post-processing results from performing free-energy perturbation
 simulations using the USER-FEP package.
 
-The scripts were contributed by Agilio Padua (Universite Blaise
-Pascal Clermont-Ferrand), agilio.padua at univ-bpclermont.fr.
+The scripts were contributed by Agilio Padua (ENS de Lyon), agilio.padua at ens-lyon.fr.
 
 See README file in the tools/fep directory.
 
@@ -642,6 +642,39 @@ This tool was written by Ara Kooser at Sandia (askoose at sandia.gov).
 
 ----------
 
+.. _magic:
+
+Magic patterns for the "file" command
+-------------------------------------
+
+.. versionadded:: 10Mar2021
+
+The file ``magic`` contains patterns that are used by the
+`file program <https://en.wikipedia.org/wiki/File_(command)>`_
+available on most Unix-like operating systems which enables it
+to detect various LAMMPS files and print some useful information
+about them.  To enable these patterns, append or copy the contents
+of the file to either the file ``.magic`` in your home directory
+or (as administrator) to ``/etc/magic`` (for a system-wide
+installation).  Afterwards the ``file`` command should be able to
+detect most LAMMPS restarts, dump, data and log files. Examples:
+
+.. code-block:: bash
+
+   $ file *.*
+   dihedral-quadratic.restart:   LAMMPS binary restart file (rev 2), Version 10 Mar 2021, Little Endian
+   mol-pair-wf_cut.restart:      LAMMPS binary restart file (rev 2), Version 24 Dec 2020, Little Endian
+   atom.bin:                     LAMMPS atom style binary dump (rev 2), Little Endian, First time step: 445570
+   custom.bin:                   LAMMPS custom style binary dump (rev 2), Little Endian, First time step: 100
+   bn1.lammpstrj:                LAMMPS text mode dump, First time step: 5000
+   data.fourmol:                 LAMMPS data file written by LAMMPS
+   pnc.data:                     LAMMPS data file written by msi2lmp
+   data.spce:                    LAMMPS data file written by TopoTools
+   B.data:                       LAMMPS data file written by OVITO
+   log.lammps:                   LAMMPS log file written by version 10 Feb 2021
+
+----------
+
 .. _matlab:
 
 matlab tool
diff --git a/doc/src/angle_cosine_periodic.rst b/doc/src/angle_cosine_periodic.rst
index 71c2caa3f0..4983745618 100644
--- a/doc/src/angle_cosine_periodic.rst
+++ b/doc/src/angle_cosine_periodic.rst
@@ -24,20 +24,17 @@ Examples
 Description
 """""""""""
 
-The *cosine/periodic* angle style uses the following potential, which
-is commonly used in the :doc:`DREIDING <Howto_bioFF>` force field,
-particularly for organometallic systems where :math:`n` = 4 might be used
+The *cosine/periodic* angle style uses the following potential, which may be
+particularly used for organometallic systems where :math:`n` = 4 might be used
 for an octahedral complex and :math:`n` = 3 might be used for a trigonal
 center:
 
 .. math::
 
-   E = C \left[ 1 - B(-1)^n\cos\left( n\theta\right) \right]
+   E = \frac{2.0}{n^2} * C \left[ 1 - B(-1)^n\cos\left( n\theta\right) \right]
 
 where :math:`C`, :math:`B` and :math:`n` are coefficients defined for each angle type.
 
-See :ref:`(Mayo) <cosine-Mayo>` for a description of the DREIDING force field
-
 The following coefficients must be defined for each angle type via the
 :doc:`angle_coeff <angle_coeff>` command as in the example above, or in
 the data file or restart files read by the :doc:`read_data <read_data>`
@@ -47,10 +44,9 @@ or :doc:`read_restart <read_restart>` commands:
 * :math:`B` = 1 or -1
 * :math:`n` = 1, 2, 3, 4, 5 or 6 for periodicity
 
-Note that the prefactor :math:`C` is specified and not the overall force
-constant :math:`K = \frac{C}{n^2}`.  When :math:`B = 1`, it leads to a minimum for the
-linear geometry.  When :math:`B = -1`, it leads to a maximum for the linear
-geometry.
+Note that the prefactor :math:`C` is specified as coefficient and not the overall force
+constant :math:`K = \frac{2 C}{n^2}`.  When :math:`B = 1`, it leads to a minimum for the
+linear geometry.  When :math:`B = -1`, it leads to a maximum for the linear geometry.
 
 ----------
 
@@ -75,9 +71,3 @@ Default
 
 none
 
-----------
-
-.. _cosine-Mayo:
-
-**(Mayo)** Mayo, Olfason, Goddard III, J Phys Chem, 94, 8897-8909
-(1990).
diff --git a/doc/src/angle_cosine_squared.rst b/doc/src/angle_cosine_squared.rst
index 4a6a1debe9..d674eb61d8 100644
--- a/doc/src/angle_cosine_squared.rst
+++ b/doc/src/angle_cosine_squared.rst
@@ -30,8 +30,11 @@ The *cosine/squared* angle style uses the potential
 
    E = K [\cos(\theta) - \cos(\theta_0)]^2
 
-where :math:`\theta_0` is the equilibrium value of the angle, and :math:`K` is a
-prefactor.  Note that the usual 1/2 factor is included in :math:`K`.
+, which is commonly used in the :doc:`DREIDING <Howto_bioFF>` force field,
+where :math:`\theta_0` is the equilibrium value of the angle, and :math:`K`
+is a prefactor.  Note that the usual 1/2 factor is included in :math:`K`.
+
+See :ref:`(Mayo) <cosine-Mayo>` for a description of the DREIDING force field.
 
 The following coefficients must be defined for each angle type via the
 :doc:`angle_coeff <angle_coeff>` command as in the example above, or in
@@ -66,3 +69,10 @@ Default
 """""""
 
 none
+
+----------
+
+.. _cosine-Mayo:
+
+**(Mayo)** Mayo, Olfason, Goddard III, J Phys Chem, 94, 8897-8909
+(1990).
diff --git a/doc/src/commands_list.rst b/doc/src/commands_list.rst
index 2ec20ac220..e30d5c52dc 100644
--- a/doc/src/commands_list.rst
+++ b/doc/src/commands_list.rst
@@ -77,6 +77,7 @@ Commands
    pair_style
    pair_write
    partition
+   plugin
    prd
    print
    processors
diff --git a/doc/src/compute_fep.rst b/doc/src/compute_fep.rst
index 0832d6191a..279148a55d 100644
--- a/doc/src/compute_fep.rst
+++ b/doc/src/compute_fep.rst
@@ -163,7 +163,7 @@ the meaning of these parameters:
 +------------------------------------------------------------------------------+-------------------------+------------+
 | :doc:`born <pair_born>`                                                      | a,b,c                   | type pairs |
 +------------------------------------------------------------------------------+-------------------------+------------+
-| :doc:`buck <pair_buck>`                                                      | a,c                     | type pairs |
+| :doc:`buck, buck/coul/cut, buck/coul/long, buck/coul/msm  <pair_buck>`       | a,c                     | type pairs |
 +------------------------------------------------------------------------------+-------------------------+------------+
 | :doc:`buck/mdf <pair_mdf>`                                                   | a,c                     | type pairs |
 +------------------------------------------------------------------------------+-------------------------+------------+
diff --git a/doc/src/compute_pressure.rst b/doc/src/compute_pressure.rst
index f69f70daba..3c98208261 100644
--- a/doc/src/compute_pressure.rst
+++ b/doc/src/compute_pressure.rst
@@ -46,13 +46,14 @@ system volume (or area in 2d).  The second term is the virial, equal to
 -dU/dV, computed for all pairwise as well as 2-body, 3-body, 4-body,
 many-body, and long-range interactions, where :math:`r_i` and
 :math:`f_i` are the position and force vector of atom *i*, and the black
-dot indicates a dot product.  When periodic boundary conditions are
-used, N' necessarily includes periodic image (ghost) atoms outside the
-central box, and the position and force vectors of ghost atoms are thus
-included in the summation.  When periodic boundary conditions are not
-used, N' = N = the number of atoms in the system.  :doc:`Fixes <fix>`
-that impose constraints (e.g. the :doc:`fix shake <fix_shake>` command)
-also contribute to the virial term.
+dot indicates a dot product.  This is computed in parallel for each
+sub-domain and then summed over all parallel processes. Thus N'
+necessarily includes atoms from neighboring sub-domains (so-called ghost
+atoms) and the position and force vectors of ghost atoms are thus
+included in the summation.  Only when running in serial and without
+periodic boundary conditions is N' = N = the number of atoms in the
+system.  :doc:`Fixes <fix>` that impose constraints (e.g. the :doc:`fix
+shake <fix_shake>` command) may also contribute to the virial term.
 
 A symmetric pressure tensor, stored as a 6-element vector, is also
 calculated by this compute.  The 6 components of the vector are
diff --git a/doc/src/compute_temp_chunk.rst b/doc/src/compute_temp_chunk.rst
index 77e2568fce..f1c34b42fa 100644
--- a/doc/src/compute_temp_chunk.rst
+++ b/doc/src/compute_temp_chunk.rst
@@ -153,7 +153,7 @@ temp/chunk calculation to a file is to use the :doc:`fix ave/time <fix_ave_time>
 
    compute cc1 all chunk/atom molecule
    compute myChunk all temp/chunk cc1 temp
-   fix 1 all ave/time 100 1 100 c_myChunk file tmp.out mode vector
+   fix 1 all ave/time 100 1 100 c_myChunk[1] file tmp.out mode vector
 
 ----------
 
diff --git a/doc/src/create_box.rst b/doc/src/create_box.rst
index d179e3f673..9b7b5a1a65 100644
--- a/doc/src/create_box.rst
+++ b/doc/src/create_box.rst
@@ -13,7 +13,7 @@ Syntax
 * N = # of atom types to use in this simulation
 * region-ID = ID of region to use as simulation domain
 * zero or more keyword/value pairs may be appended
-* keyword = *bond/types* or *angle/types* or *dihedral/types* or *improper/types* or *extra/bond/per/atom* or *extra/angle/per/atom* or *extra/dihedral/per/atom* or *extra/improper/per/atom*
+* keyword = *bond/types* or *angle/types* or *dihedral/types* or *improper/types* or *extra/bond/per/atom* or *extra/angle/per/atom* or *extra/dihedral/per/atom* or *extra/improper/per/atom* or *extra/special/per/atom*
 
   .. parsed-literal::
 
diff --git a/doc/src/dihedral_style.rst b/doc/src/dihedral_style.rst
index bf3cf4902a..4301824b40 100644
--- a/doc/src/dihedral_style.rst
+++ b/doc/src/dihedral_style.rst
@@ -113,7 +113,7 @@ more of (g,i,k,o,t) to indicate which accelerated styles exist.
 * :doc:`quadratic <dihedral_quadratic>` - dihedral with quadratic term in angle
 * :doc:`spherical <dihedral_spherical>` - dihedral which includes angle terms to avoid singularities
 * :doc:`table <dihedral_table>` - tabulated dihedral
-* :doc:`table/cut <dihedral_table_cut>` - tabulated dihedral with analytic cutoff
+* :doc:`table/cut <dihedral_table>` - tabulated dihedral with analytic cutoff
 
 ----------
 
diff --git a/doc/src/dihedral_table.rst b/doc/src/dihedral_table.rst
index ff3e61baee..a456fecebd 100644
--- a/doc/src/dihedral_table.rst
+++ b/doc/src/dihedral_table.rst
@@ -1,19 +1,24 @@
 .. index:: dihedral_style table
 .. index:: dihedral_style table/omp
+.. index:: dihedral_style table/cut
 
 dihedral_style table command
 ============================
 
 Accelerator Variants: *table/omp*
 
+dihedral_style table/cut command
+================================
+
 Syntax
 """"""
 
 .. code-block:: LAMMPS
 
-   dihedral_style table style Ntable
+   dihedral_style style interpolation Ntable
 
-* style = *linear* or *spline* = method of interpolation
+* style = *table* or *table/cut*
+* interpolation = *linear* or *spline* = method of interpolation
 * Ntable = size of the internal lookup table
 
 Examples
@@ -26,13 +31,21 @@ Examples
    dihedral_coeff 1 file.table DIH_TABLE1
    dihedral_coeff 2 file.table DIH_TABLE2
 
+   dihedral_style table/cut spline 400
+   dihedral_style table/cut linear 1000
+   dihedral_coeff 1 aat 1.0 177 180 file.table DIH_TABLE1
+   dihedral_coeff 2 aat 0.5 170 180 file.table DIH_TABLE2
+
 Description
 """""""""""
 
-The *table* dihedral style creates interpolation tables of length
-*Ntable* from dihedral potential and derivative values listed in a
-file(s) as a function of the dihedral angle "phi".  The files are read
-by the :doc:`dihedral_coeff <dihedral_coeff>` command.
+The *table* and *table/cut* dihedral styles create interpolation tables
+of length *Ntable* from dihedral potential and derivative values listed
+in a file(s) as a function of the dihedral angle "phi".  The files are
+read by the :doc:`dihedral_coeff <dihedral_coeff>` command.  For
+dihedral style *table/cut* additionally an analytic cutoff that is
+quadratic in the bond-angle (theta) is applied in order to regularize
+the dihedral interaction.
 
 The interpolation tables are created by fitting cubic splines to the
 file values and interpolating energy and derivative values at each of
@@ -51,16 +64,53 @@ interpolated table.  For a given dihedral angle (phi), the appropriate
 coefficients are chosen from this list, and a cubic polynomial is used
 to compute the energy and the derivative at this angle.
 
-The following coefficients must be defined for each dihedral type via
-the :doc:`dihedral_coeff <dihedral_coeff>` command as in the example
-above.
+For dihedral style *table* the following coefficients must be defined
+for each dihedral type via the :doc:`dihedral_coeff <dihedral_coeff>`
+command as in the example above.
 
 * filename
 * keyword
 
-The filename specifies a file containing tabulated energy and
-derivative values. The keyword specifies a section of the file.  The
-format of this file is described below.
+The filename specifies a file containing tabulated energy and derivative
+values. The keyword specifies which section of the file to read.  The
+format of this file is the same for both dihedral styles and described
+below.
+
+For dihedral style *table/cut* the following coefficients must be
+defined for each dihedral type via the :doc:`dihedral_coeff
+<dihedral_coeff>` command as in the example above.
+
+* style (aat)
+* cutoff prefactor
+* cutoff angle1
+* cutoff angle2
+* filename
+* keyword
+
+The cutoff dihedral style uses a tabulated dihedral interaction with a
+cutoff function:
+
+.. math::
+
+   f(\theta) & = K \qquad\qquad\qquad\qquad\qquad\qquad \theta < \theta_1 \\
+   f(\theta) & = K \left(1-\frac{(\theta - \theta_1)^2}{(\theta_2 - \theta_1)^2}\right) \qquad \theta_1 < \theta < \theta_2
+
+The cutoff specifies an prefactor to the cutoff function.  While this
+value would ordinarily equal 1 there may be situations where the value
+should change.
+
+The cutoff :math:`\theta_1` specifies the angle (in degrees) below which
+the dihedral interaction is unmodified, i.e. the cutoff function is 1.
+
+The cutoff function is applied between :math:`\theta_1` and
+:math:`\theta_2`, which is the angle at which the cutoff function drops
+to zero.  The value of zero effectively "turns off" the dihedral
+interaction.
+
+The filename specifies a file containing tabulated energy and derivative
+values. The keyword specifies which section of the file to read.  The
+format of this file is the same for both dihedral styles and described
+below.
 
 ----------
 
@@ -182,18 +232,19 @@ that matches the specified keyword.
 Restart, fix_modify, output, run start/stop, minimize info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-This dihedral style writes the settings for the "dihedral_style table"
-command to :doc:`binary restart files <restart>`, so a dihedral_style
-command does not need to specified in an input script that reads a
-restart file.  However, the coefficient information is not stored in
-the restart file, since it is tabulated in the potential files.  Thus,
+These dihedral styles write the settings for the "dihedral_style table"
+or "dihedral_style table/cut" command to :doc:`binary restart files
+<restart>`, so a dihedral_style command does not need to specified in an
+input script that reads a restart file.  However, the coefficient
+information loaded from the table file(s) is not stored in the restart
+file, since it is tabulated in the potential files.  Thus, suitable
 dihedral_coeff commands do need to be specified in the restart input
-script.
+script after reading the restart file.
 
 Restrictions
 """"""""""""
 
-This dihedral style can only be used if LAMMPS was built with the
+These dihedral styles can only be used if LAMMPS was built with the
 USER-MISC package.  See the :doc:`Build package <Build_package>` doc
 page for more info.
 
diff --git a/doc/src/dihedral_table_cut.rst b/doc/src/dihedral_table_cut.rst
deleted file mode 100644
index a29844da19..0000000000
--- a/doc/src/dihedral_table_cut.rst
+++ /dev/null
@@ -1,229 +0,0 @@
-.. index:: dihedral_style table/cut
-
-dihedral_style table/cut command
-================================
-
-Syntax
-""""""
-
-.. code-block:: LAMMPS
-
-   dihedral_style table/cut style Ntable
-
-* style = *linear* or *spline* = method of interpolation
-* Ntable = size of the internal lookup table
-
-Examples
-""""""""
-
-.. code-block:: LAMMPS
-
-   dihedral_style table/cut spline 400
-   dihedral_style table/cut linear 1000
-   dihedral_coeff 1 aat 1.0 177 180 file.table DIH_TABLE1
-   dihedral_coeff 2 aat 0.5 170 180 file.table DIH_TABLE2
-
-Description
-"""""""""""
-
-The *table/cut* dihedral style creates interpolation tables of length
-*Ntable* from dihedral potential and derivative values listed in a
-file(s) as a function of the dihedral angle "phi".  In addition, an
-analytic cutoff that is quadratic in the bond-angle (theta) is applied
-in order to regularize the dihedral interaction.  The dihedral table
-files are read by the :doc:`dihedral_coeff <dihedral_coeff>` command.
-
-The interpolation tables are created by fitting cubic splines to the
-file values and interpolating energy and derivative values at each of
-*Ntable* dihedral angles. During a simulation, these tables are used
-to interpolate energy and force values on individual atoms as
-needed. The interpolation is done in one of 2 styles: *linear* or
-*spline*\ .
-
-For the *linear* style, the dihedral angle (phi) is used to find 2
-surrounding table values from which an energy or its derivative is
-computed by linear interpolation.
-
-For the *spline* style, cubic spline coefficients are computed and
-stored at each of the *Ntable* evenly-spaced values in the
-interpolated table.  For a given dihedral angle (phi), the appropriate
-coefficients are chosen from this list, and a cubic polynomial is used
-to compute the energy and the derivative at this angle.
-
-The following coefficients must be defined for each dihedral type via
-the :doc:`dihedral_coeff <dihedral_coeff>` command as in the example
-above.
-
-* style (aat)
-* cutoff prefactor
-* cutoff angle1
-* cutoff angle2
-* filename
-* keyword
-
-The cutoff dihedral style uses a tabulated dihedral interaction with a
-cutoff function:
-
-.. math::
-
-   f(\theta) & = K \qquad\qquad\qquad\qquad\qquad\qquad \theta < \theta_1 \\
-   f(\theta) & = K \left(1-\frac{(\theta - \theta_1)^2}{(\theta_2 - \theta_1)^2}\right) \qquad \theta_1 < \theta < \theta_2
-
-The cutoff specifies an prefactor to the cutoff function.  While this value
-would ordinarily equal 1 there may be situations where the value should change.
-
-The cutoff :math:`\theta_1` specifies the angle (in degrees) below which the dihedral
-interaction is unmodified, i.e. the cutoff function is 1.
-
-The cutoff function is applied between :math:`\theta_1` and :math:`\theta_2`, which is
-the angle at which the cutoff function drops to zero.  The value of zero effectively
-"turns off" the dihedral interaction.
-
-The filename specifies a file containing tabulated energy and
-derivative values. The keyword specifies a section of the file.  The
-format of this file is described below.
-
-----------
-
-The format of a tabulated file is as follows (without the
-parenthesized comments).  It can begin with one or more comment
-or blank lines.
-
-.. parsed-literal::
-
-   # Table of the potential and its negative derivative
-
-   DIH_TABLE1                   (keyword is the first text on line)
-   N 30 DEGREES                 (N, NOF, DEGREES, RADIANS, CHECKU/F)
-                                (blank line)
-   1 -168.0 -1.40351172223 0.0423346818422
-   2 -156.0 -1.70447981034 0.00811786522531
-   3 -144.0 -1.62956100432 -0.0184129719987
-   ...
-   30 180.0 -0.707106781187 0.0719306095245
-
-   # Example 2: table of the potential. Forces omitted
-
-   DIH_TABLE2
-   N 30 NOF CHECKU testU.dat CHECKF testF.dat
-
-   1 -168.0 -1.40351172223
-   2 -156.0 -1.70447981034
-   3 -144.0 -1.62956100432
-   ...
-   30 180.0 -0.707106781187
-
-A section begins with a non-blank line whose first character is not a
-"#"; blank lines or lines starting with "#" can be used as comments
-between sections. The first line begins with a keyword which
-identifies the section. The line can contain additional text, but the
-initial text must match the argument specified in the
-:doc:`dihedral_coeff <dihedral_coeff>` command. The next line lists (in
-any order) one or more parameters for the table. Each parameter is a
-keyword followed by one or more numeric values.
-
-Following a blank line, the next N lines list the tabulated values. On
-each line, the first value is the index from 1 to N, the second value is
-the angle value, the third value is the energy (in energy units), and
-the fourth is -dE/d(phi) also in energy units). The third term is the
-energy of the 4-atom configuration for the specified angle.  The fourth
-term (when present) is the negative derivative of the energy with
-respect to the angle (in degrees, or radians depending on whether the
-user selected DEGREES or RADIANS).  Thus the units of the last term
-are still energy, not force. The dihedral angle values must increase
-from one line to the next.
-
-Dihedral table splines are cyclic.  There is no discontinuity at 180
-degrees (or at any other angle).  Although in the examples above, the
-angles range from -180 to 180 degrees, in general, the first angle in
-the list can have any value (positive, zero, or negative).  However
-the *range* of angles represented in the table must be *strictly* less
-than 360 degrees (2pi radians) to avoid angle overlap.  (You may not
-supply entries in the table for both 180 and -180, for example.)  If
-the user's table covers only a narrow range of dihedral angles,
-strange numerical behavior can occur in the large remaining gap.
-
-**Parameters:**
-
-The parameter "N" is required and its value is the number of table
-entries that follow. Note that this may be different than the N
-specified in the :doc:`dihedral_style table <dihedral_style>` command.
-Let *Ntable* is the number of table entries requested dihedral_style
-command, and let *Nfile* be the parameter following "N" in the
-tabulated file ("30" in the sparse example above).  What LAMMPS does
-is a preliminary interpolation by creating splines using the *Nfile*
-tabulated values as nodal points.  It uses these to interpolate as
-needed to generate energy and derivative values at *Ntable* different
-points (which are evenly spaced over a 360 degree range, even if the
-angles in the file are not).  The resulting tables of length *Ntable*
-are then used as described above, when computing energy and force for
-individual dihedral angles and their atoms.  This means that if you
-want the interpolation tables of length *Ntable* to match exactly what
-is in the tabulated file (with effectively nopreliminary
-interpolation), you should set *Ntable* = *Nfile*\ .  To insure the
-nodal points in the user's file are aligned with the interpolated
-table entries, the angles in the table should be integer multiples of
-360/\ *Ntable* degrees, or 2\*PI/\ *Ntable* radians (depending on your
-choice of angle units).
-
-The optional "NOF" keyword allows the user to omit the forces
-(negative energy derivatives) from the table file (normally located in
-the fourth column).  In their place, forces will be calculated
-automatically by differentiating the potential energy function
-indicated by the third column of the table (using either linear or
-spline interpolation).
-
-The optional "DEGREES" keyword allows the user to specify angles in
-degrees instead of radians (default).
-
-The optional "RADIANS" keyword allows the user to specify angles in
-radians instead of degrees.  (Note: This changes the way the forces
-are scaled in the fourth column of the data file.)
-
-The optional "CHECKU" keyword is followed by a filename.  This allows
-the user to save all of the *Ntable* different entries in the
-interpolated energy table to a file to make sure that the interpolated
-function agrees with the user's expectations.  (Note: You can
-temporarily increase the *Ntable* parameter to a high value for this
-purpose.  "\ *Ntable*\ " is explained above.)
-
-The optional "CHECKF" keyword is analogous to the "CHECKU" keyword.
-It is followed by a filename, and it allows the user to check the
-interpolated force table.  This option is available even if the user
-selected the "NOF" option.
-
-Note that one file can contain many sections, each with a tabulated
-potential. LAMMPS reads the file section by section until it finds one
-that matches the specified keyword.
-
-Restart, fix_modify, output, run start/stop, minimize info
-"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
-
-This dihedral style writes the settings for the "dihedral_style table/cut"
-command to :doc:`binary restart files <restart>`, so a dihedral_style
-command does not need to specified in an input script that reads a
-restart file.  However, the coefficient information is not stored in
-the restart file, since it is tabulated in the potential files.  Thus,
-dihedral_coeff commands do need to be specified in the restart input
-script.
-
-Restrictions
-""""""""""""
-
-This dihedral style can only be used if LAMMPS was built with the
-USER-MISC package.  See the :doc:`Build package <Build_package>` doc
-page for more info.
-
-Related commands
-""""""""""""""""
-
-:doc:`dihedral_coeff <dihedral_coeff>`, :doc:`dihedral_style table <dihedral_table>`
-
-Default
-"""""""
-
-none
-
-.. _dihedralcut-Salerno:
-
-**(Salerno)** Salerno, Bernstein, J Chem Theory Comput, --, ---- (2018).
diff --git a/doc/src/dump.rst b/doc/src/dump.rst
index c94d9a8007..a5f11a792a 100644
--- a/doc/src/dump.rst
+++ b/doc/src/dump.rst
@@ -349,7 +349,7 @@ the box size stored with the snapshot.
 
 The *xtc* style writes XTC files, a compressed trajectory format used
 by the GROMACS molecular dynamics package, and described
-`here <http://manual.gromacs.org/current/online/xtc.html>`_.
+`here <https://manual.gromacs.org/current/reference-manual/file-formats.html#xtc>`_.
 The precision used in XTC files can be adjusted via the
 :doc:`dump_modify <dump_modify>` command.  The default value of 1000
 means that coordinates are stored to 1/1000 nanometer accuracy.  XTC
diff --git a/doc/src/fix_adapt.rst b/doc/src/fix_adapt.rst
index 638895ecc9..aa34516d52 100644
--- a/doc/src/fix_adapt.rst
+++ b/doc/src/fix_adapt.rst
@@ -128,9 +128,9 @@ formulas for the meaning of these parameters:
 +------------------------------------------------------------------------------+--------------------------------------------------+-------------+
 | :doc:`born/coul/long, born/coul/msm <pair_born>`                             | coulombic_cutoff                                 | type global |
 +------------------------------------------------------------------------------+--------------------------------------------------+-------------+
-| :doc:`buck <pair_buck>`                                                      | a,c                                              | type pairs  |
+| :doc:`buck, buck/coul/cut  <pair_buck>`                                      | a,c                                              | type pairs  |
 +------------------------------------------------------------------------------+--------------------------------------------------+-------------+
-| :doc:`buck/coul/long, buck/coul/msm <pair_buck>`                             | coulombic_cutoff                                 | type global |
+| :doc:`buck/coul/long, buck/coul/msm <pair_buck>`                             | a,c,coulombic_cutoff                             | type pairs  |
 +------------------------------------------------------------------------------+--------------------------------------------------+-------------+
 | :doc:`buck/mdf <pair_mdf>`                                                   | a,c                                              | type pairs  |
 +------------------------------------------------------------------------------+--------------------------------------------------+-------------+
diff --git a/doc/src/fix_adapt_fep.rst b/doc/src/fix_adapt_fep.rst
index 0666d3965d..b45ac80429 100644
--- a/doc/src/fix_adapt_fep.rst
+++ b/doc/src/fix_adapt_fep.rst
@@ -120,7 +120,7 @@ styles and their energy formulas for the meaning of these parameters:
 +------------------------------------------------------------------------------+-------------------------+------------+
 | :doc:`born <pair_born>`                                                      | a,b,c                   | type pairs |
 +------------------------------------------------------------------------------+-------------------------+------------+
-| :doc:`buck <pair_buck>`                                                      | a,c                     | type pairs |
+| :doc:`buck, buck/coul/cut, buck/coul/long, buck/coul/msm  <pair_buck>`       | a,c                     | type pairs |
 +------------------------------------------------------------------------------+-------------------------+------------+
 | :doc:`buck/mdf <pair_mdf>`                                                   | a,c                     | type pairs |
 +------------------------------------------------------------------------------+-------------------------+------------+
diff --git a/doc/src/fix_ave_chunk.rst b/doc/src/fix_ave_chunk.rst
index d2dbaa320a..ce7fcd1fca 100644
--- a/doc/src/fix_ave_chunk.rst
+++ b/doc/src/fix_ave_chunk.rst
@@ -307,7 +307,9 @@ atoms in the chunk.  The averaged output value for the chunk on the
 average over atoms across the entire *Nfreq* timescale.  For the
 *density/number* and *density/mass* values, the volume (bin volume or
 system volume) used in the final normalization will be the volume at
-the final *Nfreq* timestep.
+the final *Nfreq* timestep. For the *temp* values, degrees of freedom and
+kinetic energy are summed separately across the entire *Nfreq* timescale, and
+the output value is calculated by dividing those two sums.
 
 If the *norm* setting is *sample*\ , the chunk value is summed over
 atoms for each sample, as is the count, and an "average sample value"
diff --git a/doc/src/fix_ave_histo.rst b/doc/src/fix_ave_histo.rst
index d50112ac48..3a2857f383 100644
--- a/doc/src/fix_ave_histo.rst
+++ b/doc/src/fix_ave_histo.rst
@@ -138,8 +138,8 @@ vector or columns of the array had been listed one by one.  E.g. these
 .. code-block:: LAMMPS
 
    compute myCOM all com/chunk
-   fix 1 all ave/histo 100 1 100 c_myCOM[*] file tmp1.com mode vector
-   fix 2 all ave/histo 100 1 100 c_myCOM[1] c_myCOM[2] c_myCOM[3] file tmp2.com mode vector
+   fix 1 all ave/histo 100 1 100 -10.0 10.0 100 c_myCOM[*] file tmp1.com mode vector
+   fix 2 all ave/histo 100 1 100 -10.0 10.0 100 c_myCOM[1] c_myCOM[2] c_myCOM[3] file tmp2.com mode vector
 
 If the fix ave/histo/weight command is used, exactly two values must
 be specified.  If the values are vectors, they must be the same
diff --git a/doc/src/fix_cmap.rst b/doc/src/fix_cmap.rst
index 892fd4ab41..e6e8d0c627 100644
--- a/doc/src/fix_cmap.rst
+++ b/doc/src/fix_cmap.rst
@@ -127,6 +127,11 @@ the :doc:`run <run>` command.
 The forces due to this fix are imposed during an energy minimization,
 invoked by the :doc:`minimize <minimize>` command.
 
+The :doc:`fix_modify <fix_modify>` *respa* option is supported by this
+fix. This allows to set at which level of the :doc:`r-RESPA
+<run_style>` integrator the fix is adding its forces. Default is the
+outermost level.
+
 .. note::
 
    If you want the potential energy associated with the CMAP terms
diff --git a/doc/src/fix_halt.rst b/doc/src/fix_halt.rst
index 964132518d..06f068bb7d 100644
--- a/doc/src/fix_halt.rst
+++ b/doc/src/fix_halt.rst
@@ -115,6 +115,18 @@ The version with "bondmax" will just run somewhat faster, due to less
 overhead in computing bond lengths and not storing them in a separate
 compute.
 
+A variable can be used to implement a large variety of conditions,
+including to stop when a specific file exists.  Example:
+
+.. code-block:: LAMMPS
+
+   variable exit equal is_file(EXIT)
+   fix 10 all halt 100 v_exit != 0 error soft
+
+Will stop the current run command when a file ``EXIT`` is created
+in the current working directory.  The condition can be cleared
+by removing the file through the :doc:`shell <shell>` command.
+
 The choice of operators listed above are the usual comparison
 operators.  The XOR operation (exclusive or) is also included as "\|\^".
 In this context, XOR means that if either the attribute or avalue is
diff --git a/doc/src/fix_nh.rst b/doc/src/fix_nh.rst
index 590211eda7..f40ce0c463 100644
--- a/doc/src/fix_nh.rst
+++ b/doc/src/fix_nh.rst
@@ -1,8 +1,10 @@
 .. index:: fix nvt
+.. index:: fix nvt/gpu
 .. index:: fix nvt/intel
 .. index:: fix nvt/kk
 .. index:: fix nvt/omp
 .. index:: fix npt
+.. index:: fix npt/gpu
 .. index:: fix npt/intel
 .. index:: fix npt/kk
 .. index:: fix npt/omp
@@ -13,12 +15,12 @@
 fix nvt command
 ===============
 
-Accelerator Variants: *nvt/intel*, *nvt/kk*, *nvt/omp*
+Accelerator Variants: *nvt/gpu*, *nvt/intel*, *nvt/kk*, *nvt/omp*
 
 fix npt command
 ===============
 
-Accelerator Variants: *npt/intel*, *npt/kk*, *npt/omp*
+Accelerator Variants: *npt/gpu*, *npt/intel*, *npt/kk*, *npt/omp*
 
 fix nph command
 ===============
diff --git a/doc/src/fix_nve.rst b/doc/src/fix_nve.rst
index 71f8ec300f..ae472b1a38 100644
--- a/doc/src/fix_nve.rst
+++ b/doc/src/fix_nve.rst
@@ -1,4 +1,5 @@
 .. index:: fix nve
+.. index:: fix nve/gpu
 .. index:: fix nve/intel
 .. index:: fix nve/kk
 .. index:: fix nve/omp
@@ -6,7 +7,7 @@
 fix nve command
 ===============
 
-Accelerator Variants: *nve/intel*, *nve/kk*, *nve/omp*
+Accelerator Variants: *nve/gpu*, *nve/intel*, *nve/kk*, *nve/omp*
 
 Syntax
 """"""
diff --git a/doc/src/fix_nve_asphere.rst b/doc/src/fix_nve_asphere.rst
index af80460b32..c49de34d0b 100644
--- a/doc/src/fix_nve_asphere.rst
+++ b/doc/src/fix_nve_asphere.rst
@@ -1,10 +1,11 @@
 .. index:: fix nve/asphere
+.. index:: fix nve/asphere/gpu
 .. index:: fix nve/asphere/intel
 
 fix nve/asphere command
 =======================
 
-Accelerator Variants: *nve/asphere/intel*
+Accelerator Variants: *nve/asphere/gpu*, *nve/asphere/intel*
 
 Syntax
 """"""
diff --git a/doc/src/fix_rigid_meso.rst b/doc/src/fix_rigid_meso.rst
index 2acd81a268..dea2354bad 100644
--- a/doc/src/fix_rigid_meso.rst
+++ b/doc/src/fix_rigid_meso.rst
@@ -48,8 +48,8 @@ Examples
    fix 1 ellipsoid rigid/meso single
    fix 1 rods      rigid/meso molecule
    fix 1 spheres   rigid/meso single force 1 off off on
-   fix 1 particles rigid/meso molecule force 1\*5 off off off force 6\*10 off off on
-   fix 2 spheres   rigid/meso group 3 sphere1 sphere2 sphere3 torque \* off off off
+   fix 1 particles rigid/meso molecule force 1*5 off off off force 6*10 off off on
+   fix 2 spheres   rigid/meso group 3 sphere1 sphere2 sphere3 torque * off off off
 
 Description
 """""""""""
diff --git a/doc/src/fix_wall_body_polygon.rst b/doc/src/fix_wall_body_polygon.rst
index 6430317d43..079bd633ea 100644
--- a/doc/src/fix_wall_body_polygon.rst
+++ b/doc/src/fix_wall_body_polygon.rst
@@ -15,7 +15,7 @@ Syntax
 * k_n = normal repulsion strength (force/distance or pressure units)
 * c_n = normal damping coefficient (force/distance or pressure units)
 * c_t = tangential damping coefficient (force/distance or pressure units)
-* wallstyle = *xplane* or *yplane* or *zplane* or *zcylinder*
+* wallstyle = *xplane* or *yplane* or *zcylinder*
 * args = list of arguments for a particular style
 
   .. parsed-literal::
diff --git a/doc/src/fix_wall_gran.rst b/doc/src/fix_wall_gran.rst
index bc59fd71a7..57bec679e4 100644
--- a/doc/src/fix_wall_gran.rst
+++ b/doc/src/fix_wall_gran.rst
@@ -29,6 +29,7 @@ Syntax
              gamma_t = damping coefficient for collisions in tangential direction (1/time units or 1/time-distance units - see discussion below)
              xmu = static yield criterion (unitless value between 0.0 and 1.0e4)
              dampflag = 0 or 1 if tangential damping force is excluded or included
+             optional keyword = *limit_damping*, limit damping to prevent attractive interaction
 
   .. parsed-literal::
 
@@ -95,7 +96,8 @@ Specifically, delta = radius - r = overlap of particle with wall, m_eff
 = mass of particle, and the effective radius of contact = RiRj/Ri+Rj is
 set to the radius of the particle.
 
-The parameters *Kn*\ , *Kt*\ , *gamma_n*, *gamma_t*, *xmu* and *dampflag*
+The parameters *Kn*\ , *Kt*\ , *gamma_n*, *gamma_t*, *xmu*, *dampflag*,
+and the optional keyword *limit_damping*
 have the same meaning and units as those specified with the
 :doc:`pair_style gran/\* <pair_gran>` commands.  This means a NULL can be
 used for either *Kt* or *gamma_t* as described on that page.  If a
@@ -199,11 +201,11 @@ the following table:
 |     1 | 1.0 if particle is in contact with wall,           |                |
 |       | 0.0 otherwise                                      |                |
 +-------+----------------------------------------------------+----------------+
-|     2 | Force :math:`f_x` exerted on the wall              | force units    |
+|     2 | Force :math:`f_x` exerted by the wall              | force units    |
 +-------+----------------------------------------------------+----------------+
-|     3 | Force :math:`f_y` exerted on the wall              | force units    |
+|     3 | Force :math:`f_y` exerted by the wall              | force units    |
 +-------+----------------------------------------------------+----------------+
-|     4 | Force :math:`f_z` exerted on the wall              | force units    |
+|     4 | Force :math:`f_z` exerted by the wall              | force units    |
 +-------+----------------------------------------------------+----------------+
 |     5 | :math:`x`-coordinate of contact point on wall      | distance units |
 +-------+----------------------------------------------------+----------------+
diff --git a/doc/src/fix_wall_gran_region.rst b/doc/src/fix_wall_gran_region.rst
index bedf1165c1..0a252b162a 100644
--- a/doc/src/fix_wall_gran_region.rst
+++ b/doc/src/fix_wall_gran_region.rst
@@ -181,7 +181,8 @@ radius - r = overlap of particle with wall, m_eff = mass of particle,
 and the effective radius of contact is just the radius of the
 particle.
 
-The parameters *Kn*\ , *Kt*\ , *gamma_n*, *gamma_t*, *xmu* and *dampflag*
+The parameters *Kn*\ , *Kt*\ , *gamma_n*, *gamma_t*, *xmu*, *dampflag*,
+and the optional keyword *limit_damping*
 have the same meaning and units as those specified with the
 :doc:`pair_style gran/\* <pair_gran>` commands.  This means a NULL can be
 used for either *Kt* or *gamma_t* as described on that page.  If a
@@ -240,11 +241,11 @@ the following table:
 |     1 | 1.0 if particle is in contact with wall,           |                |
 |       | 0.0 otherwise                                      |                |
 +-------+----------------------------------------------------+----------------+
-|     2 | Force :math:`f_x` exerted on the wall              | force units    |
+|     2 | Force :math:`f_x` exerted by the wall              | force units    |
 +-------+----------------------------------------------------+----------------+
-|     3 | Force :math:`f_y` exerted on the wall              | force units    |
+|     3 | Force :math:`f_y` exerted by the wall              | force units    |
 +-------+----------------------------------------------------+----------------+
-|     4 | Force :math:`f_z` exerted on the wall              | force units    |
+|     4 | Force :math:`f_z` exerted by the wall              | force units    |
 +-------+----------------------------------------------------+----------------+
 |     5 | :math:`x`-coordinate of contact point on wall      | distance units |
 +-------+----------------------------------------------------+----------------+
diff --git a/doc/src/group.rst b/doc/src/group.rst
index 6371a030ee..3ce885bdc5 100644
--- a/doc/src/group.rst
+++ b/doc/src/group.rst
@@ -120,12 +120,12 @@ specified atom types, atom IDs, or molecule IDs into the group.  These
 The first format is a list of values (types or IDs).  For example, the
 second command in the examples above puts all atoms of type 3 or 4 into
 the group named *water*\ .  Each entry in the list can be a
-colon-separated sequence A:B or A:B:C, as in two of the examples
+colon-separated sequence ``A:B`` or ``A:B:C``, as in two of the examples
 above.  A "sequence" generates a sequence of values (types or IDs),
-with an optional increment.  The first example with 500:1000 has the
+with an optional increment.  The first example with ``500:1000`` has the
 default increment of 1 and would add all atom IDs from 500 to 1000
 (inclusive) to the group sub, along with 10,25,50 since they also
-appear in the list of values.  The second example with 100:10000:10
+appear in the list of values.  The second example with ``100:10000:10``
 uses an increment of 10 and would thus would add atoms IDs
 100,110,120, ... 9990,10000 to the group sub.
 
@@ -269,7 +269,7 @@ group and running further.
 .. code-block:: LAMMPS
 
    variable        nsteps equal 5000
-   variable        rad equal 18-(step/v_nsteps)\*(18-5)
+   variable        rad equal 18-(step/v_nsteps)*(18-5)
    region          ss sphere 20 20 0 v_rad
    group           mobile dynamic all region ss
    fix             1 mobile nve
diff --git a/doc/src/kim_commands.rst b/doc/src/kim_commands.rst
index e9afa48fd5..f116a70922 100644
--- a/doc/src/kim_commands.rst
+++ b/doc/src/kim_commands.rst
@@ -1,146 +1,65 @@
-.. index:: kim_init, kim_interactions, kim_query, kim_param, kim_property
+.. index:: kim_commands
 
-:ref:`kim_init<kim_init command>` command
-=========================================
-
-:ref:`kim_interactions<kim_interactions command>` command
-=========================================================
-
-:ref:`kim_query<kim_query command>` command
-===========================================
-
-:ref:`kim_param<kim_param command>` command
-===========================================
-
-:ref:`kim_property<kim_property command>` command
-=================================================
+kim command
+===========
 
 Syntax
 """"""
 
 .. code-block:: LAMMPS
 
-   kim_init model user_units unitarg
-   kim_interactions typeargs
-   kim_query variable formatarg query_function queryargs
-   kim_param get param_name index_range variables formatarg
-   kim_param set param_name index_range values
-   kim_property create  instance_id property_id
-   kim_property modify  instance_id key key_name key_name_key key_name_value
-   kim_property remove  instance_id key key_name
-   kim_property destroy instance_id
-   kim_property dump    file
+   kim sub-command args
 
-.. _formatarg_options:
+* sub-command = :ref:`init <kim_init>` or :ref:`interactions <interactions>` or
+  :ref:`query <query>` or :ref:`param <param>` or :ref:`property <property>`
 
-* model = name of the KIM interatomic model (the KIM ID for models archived in OpenKIM)
-* user_units = the LAMMPS :doc:`units <units>` style assumed in the LAMMPS input script
-* unitarg = *unit_conversion_mode* (optional)
-* typeargs = atom type to species mapping (one entry per atom type) or *fixed_types* for models with a preset fixed mapping
-* variable(s) = single name or list of names of (string style) LAMMPS variable(s) where a query result or parameter get result is stored. Variables that do not exist will be created by the command.
-* formatarg = *list, split, or explicit* (optional):
-
-  .. parsed-literal::
-
-     *list* = returns a single string with a list of space separated values
-            (e.g. "1.0 2.0 3.0"), which is placed in a LAMMPS variable as
-            defined by the *variable* argument. [default for *kim_query*]
-     *split* = returns the values separately in new variables with names based
-            on the prefix specified in *variable* and a number appended to
-            indicate which element in the list of values is in the variable.
-     *explicit* = returns the values separately in one more more variable names
-            provided as arguments that precede *formatarg*\ . [default for *kim_param*]
-
-* query_function = name of the OpenKIM web API query function to be used
-* queryargs = a series of *keyword=value* pairs that represent the web query; supported keywords depend on the query function
-* param_name = name of a KIM portable model parameter
-* index_range = KIM portable model parameter index range (an integer for a single element, or pair of integers separated by a colon for a range of elements)
-* values = new value(s) to replace the current value(s) of a KIM portable model parameter
-* instance_id = a positive integer identifying the KIM property instance
-* property_id = identifier of a `KIM Property Definition <https://openkim.org/properties>`_, which can be (1) a property short name, (2) the full unique ID of the property (including the contributor and date), (3) a file name corresponding to a local property definition file
-* key_name = one of the keys belonging to the specified KIM property definition
-* key_name_key = a key belonging to a key-value pair (standardized in the `KIM Properties Framework <https://openkim.org/doc/schema/properties-framework>`__)
-* key_name_value = value to be associated with a key_name_key in a key-value pair
-* file = name of a file to write the currently defined set of KIM property instances to
+* args = arguments used by a particular sub-command
 
 Examples
 """"""""
 
 .. code-block:: LAMMPS
 
-   kim_init SW_StillingerWeber_1985_Si__MO_405512056662_005 metal
-   kim_interactions Si
-   kim_init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real
-   kim_init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 metal unit_conversion_mode
-   kim_interactions C H O
-   kim_init Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000 real
-   kim_interactions fixed_types
-   kim_query a0 get_lattice_constant_cubic crystal=["fcc"] species=["Al"] units=["angstrom"]
-   kim_param get gamma 1 varGamma
-   kim_param set gamma 1 3.0
-   kim_property create  1 atomic-mass
-   kim_property modify  1 key mass source-value 26.98154
-   kim_property modify  1 key species source-value Al
-   kim_property remove  1 key species
-   kim_property destroy 1
-   kim_property dump    results.edn
-
-
-.. _kim_description:
+   kim init args
+   kim interactions args
+   kim query args
+   kim param args
+   kim property args
 
 Description
 """""""""""
 
-The set of *kim_commands* provide a high-level wrapper around the
+The *kim command* includes a set of sub-commands that allow LAMMPS users to use
+interatomic models (IM) (potentials and force fields) and their predictions for
+various physical properties archived in the
 `Open Knowledgebase of Interatomic Models (OpenKIM) <https://openkim.org>`_
-repository of interatomic models (IMs) (potentials and force fields),
-so that they can be used by LAMMPS scripts.  These commands do not implement
-any computations directly, but rather generate LAMMPS input commands based
-on the information retrieved from the OpenKIM repository to initialize and
-activate OpenKIM IMs and query their predictions for use in the LAMMPS script.
-All LAMMPS input commands generated and executed by *kim_commands* are
-echoed to the LAMMPS log file.
+repository.
 
-Benefits of Using OpenKIM IMs
------------------------------
-
-Employing OpenKIM IMs provides LAMMPS users with multiple benefits:
-
-Reliability
-^^^^^^^^^^^
-
-* All content archived in OpenKIM is reviewed by the `KIM Editor <https://openkim.org/governance/>`_ for quality.
-* IMs in OpenKIM are archived with full provenance control. Each is associated with a maintainer responsible for the integrity of the content. All changes are tracked and recorded.
-* IMs in OpenKIM are exhaustively tested using `KIM Tests <https://openkim.org/doc/evaluation/kim-tests/>`_ that compute a host of material properties, and `KIM Verification Checks <https://openkim.org/doc/evaluation/kim-verification-checks/>`_ that provide the user with information on various aspects of the IM behavior and coding correctness. This information is displayed on the IM's page accessible through the  `OpenKIM browse interface <https://openkim.org/browse>`_.
-
-Reproducibility
-^^^^^^^^^^^^^^^
-
-* Each IM in OpenKIM is issued a unique identifier (`KIM ID <https://openkim.org/doc/schema/kim-ids/>`_), which includes a version number (last three digits).  Any changes that can result in different numerical values lead to a version increment in the KIM ID. This makes it possible to reproduce simulations since the specific version of a specific IM used can be retrieved using its KIM ID.
-* OpenKIM is a member organization of `DataCite <https://datacite.org/>`_ and issues digital object identifiers (DOIs) to all IMs archived in OpenKIM. This makes it possible to cite the IM code used in a simulation in a publications to give credit to the developers and further facilitate reproducibility.
-
-Convenience
-^^^^^^^^^^^
-
-* IMs in OpenKIM are distributed in binary form along with LAMMPS and can be used in a LAMMPS input script simply by providing their KIM ID in the *kim_init* command documented on this page.
-* The *kim_query* web query tool provides the ability to use the predictions of IMs for supported material properties (computed via `KIM Tests <https://openkim.org/doc/evaluation/kim-tests/>`_) as part of a LAMMPS input script setup and analysis.
-* Support is provided for unit conversion between the :doc:`unit style <units>` used in the LAMMPS input script and the units required by the OpenKIM IM. This makes it possible to use a single input script with IMs using different units without change and minimizes the likelihood of errors due to incompatible units.
+Using OpenKIM provides LAMMPS users with immediate access to a large number of
+verified IMs and their predictions. OpenKIM IMs have multiple benefits including
+`reliability, reproducibility and convenience <https://openkim.org/doc/overview/kim-features/>`_.
 
 .. _IM_types:
 
-Types of IMs in OpenKIM
------------------------
-
 There are two types of IMs archived in OpenKIM:
 
-.. _PM_type:
+1. The first type is called a *KIM Portable Model* (PM).  A KIM PM is an
+   independent computer implementation of an IM written in one of the languages
+   supported by KIM (C, C++, Fortran) that conforms to the KIM Application
+   Programming Interface (`KIM API <https://openkim.org/kim-api/>`_) Portable
+   Model Interface (PMI) standard.  A KIM PM will work seamlessly with any
+   simulation code that supports the KIM API/PMI standard (including LAMMPS; see
+   `complete list of supported codes <https://openkim.org/projects-using-kim/>`_).
+2. The second type is called a *KIM Simulator Model* (SM).  A KIM SM is an IM
+   that is implemented natively within a simulation code (\ *simulator*\ ) that
+   supports the KIM API Simulator Model Interface (SMI); in this case LAMMPS.  A
+   separate SM package is archived in OpenKIM for each parameterization of the
+   IM, which includes all of the necessary parameter files, LAMMPS commands, and
+   metadata (supported species, units, etc.) needed to run the IM in LAMMPS.
 
-1. The first type is called a *KIM Portable Model* (PM). A KIM PM is an independent computer implementation of an IM written in one of the languages supported by KIM (C, C++, Fortran) that conforms to the KIM Application Programming Interface (`KIM API <https://openkim.org/kim-api/>`_) Portable Model Interface (PMI) standard. A KIM PM will work seamlessly with any simulation code that supports the KIM API/PMI standard (including LAMMPS; see `complete list of supported codes <https://openkim.org/projects-using-kim/>`_).
-2. The second type is called a *KIM Simulator Model* (SM). A KIM SM is an IM that is implemented natively within a simulation code (\ *simulator*\ ) that supports the KIM API Simulator Model Interface (SMI); in this case LAMMPS. A separate SM package is archived in OpenKIM for each parameterization of the IM, which includes all of the necessary parameter files, LAMMPS commands, and metadata (supported species, units, etc.) needed to run the IM in LAMMPS.
-
-With these two IM types, OpenKIM can archive and test almost all IMs that
-can be used by LAMMPS. (It is easy to contribute new IMs to OpenKIM, see
-the `upload instructions <https://openkim.org/doc/repository/adding-content/>`_.)
+With these two IM types, OpenKIM can archive and test almost all IMs that can be
+used by LAMMPS. (It is easy to contribute new IMs to OpenKIM, see the
+`upload instructions <https://openkim.org/doc/repository/adding-content/>`_.)
 
 OpenKIM IMs are uniquely identified by a
 `KIM ID <https://openkim.org/doc/schema/kim-ids/>`_.
@@ -155,7 +74,7 @@ By convention SM prefixes begin with *Sim_* to readily identify them.
 .. parsed-literal::
 
    SW_StillingerWeber_1985_Si__MO_405512056662_005
-   Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000
+   Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001
 
 Each OpenKIM IM has a dedicated "Model Page" on `OpenKIM <https://openkim.org>`_
 providing all the information on the IM including a title, description,
@@ -169,16 +88,17 @@ The URL for the Model Page is constructed from the
 
    https://openkim.org/id/extended_KIM_ID
 
-For example, for the Stillinger--Weber potential
-listed above the Model Page is located at:
+For example, for the Stillinger-Weber potential listed above the Model Page is
+located at:
 
 .. parsed-literal::
 
    `https://openkim.org/id/SW_StillingerWeber_1985_Si__MO_405512056662_005 <https://openkim.org/id/SW_StillingerWeber_1985_Si__MO_405512056662_005>`_
 
-See the `current list of KIM PMs and SMs archived in OpenKIM <https://openkim.org/browse/models/by-species>`_.
-This list is sorted by species and can be filtered to display only
-IMs for certain species combinations.
+See the
+`current list of KIM PMs and SMs archived in OpenKIM <https://openkim.org/browse/models/by-species>`_.
+This list is sorted by species and can be filtered to display only IMs for
+certain species combinations.
 
 See `Obtaining KIM Models <https://openkim.org/doc/usage/obtaining-models>`_ to
 learn how to install a pre-built binary of the OpenKIM Repository of Models.
@@ -187,94 +107,128 @@ learn how to install a pre-built binary of the OpenKIM Repository of Models.
    It is also possible to locally install IMs not archived in OpenKIM,
    in which case their names do not have to conform to the KIM ID format.
 
-Using OpenKIM IMs with LAMMPS
------------------------------
+Using OpenKIM IMs with LAMMPS (*kim init*, *kim interactions*)
+""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
+
+Two sub-commands are employed when using OpenKIM IMs in LAMMPS, one to select
+the IM and perform necessary initialization (\ *kim init*\ ), and the second to
+set up the IM for use by executing any necessary LAMMPS commands
+(\ *kim interactions*\ ).  Both are required.
+
+Syntax
+------
+
+.. code-block:: LAMMPS
+
+   kim init model user_units unitarg
+   kim interactions typeargs
+
+.. _typeargs_options:
+
+* model = name of the KIM interatomic model (the KIM ID for models archived in
+  OpenKIM)
+* user_units = the LAMMPS :doc:`units <units>` style assumed in the LAMMPS
+  input script
+* unitarg = *unit_conversion_mode* (optional)
+* typeargs = atom type to species mapping (one entry per atom type) or
+  *fixed_types* for models with a preset fixed mapping
+
+Examples
+--------
+
+.. code-block:: LAMMPS
+
+   kim init SW_StillingerWeber_1985_Si__MO_405512056662_005 metal
+   kim interactions Si
+
+   kim init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 real
+   kim init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_001 metal unit_conversion_mode
+   kim interactions C H O
+
+   kim init Sim_LAMMPS_IFF_PCFF_HeinzMishraLinEmami_2015Ver1v5_FccmetalsMineralsSolventsPolymers__SM_039297821658_000 real
+   kim interactions fixed_types
 
-Two commands are employed when using OpenKIM IMs, one to select the
-IM and perform necessary initialization (\ *kim_init*\ ), and the second
-to set up the IM for use by executing any necessary LAMMPS commands
-(\ *kim_interactions*\ ). Both are required.
 
 See the *examples/kim* directory for example input scripts that use KIM PMs
 and KIM SMs.
 
-.. _kim_init command:
+.. _kim_init:
 
-OpenKIM IM Initialization (*kim_init*)
-^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+OpenKIM IM Initialization (*kim init*)
+--------------------------------------
 
-The *kim_init* mode command must be issued **before**
-the simulation box is created (normally at the top of the file).
-This command sets the OpenKIM IM that will be used and may issue
-additional commands changing LAMMPS default settings that are required
-for using the selected IM (such as :doc:`units <units>` or
-:doc:`atom_style <atom_style>`). If needed, those settings can be overridden,
-however, typically a script containing a *kim_init* command
-would not include *units* and *atom_style* commands.
+The *kim* command followed by *init* sub-command must be issued **before**
+the simulation box is created (normally at the top of the file).  This command
+sets the OpenKIM IM that will be used and may issue additional commands changing
+LAMMPS default settings that are required for using the selected IM (such as
+:doc:`units <units>` or :doc:`atom_style <atom_style>`).  If needed, those
+settings can be overridden, however, typically a script containing a *kim init*
+command would not include *units* and *atom_style* commands.
 
-The required arguments of *kim_init* are the *model* name of the
-IM to be used in the simulation (for an IM archived in OpenKIM this is
-its `extended KIM ID <https://openkim.org/doc/schema/kim-ids/>`_, and
-the *user_units*, which are the LAMMPS :doc:`units style <units>` used
-in the input script.  (Any dimensioned numerical values in the input
-script and values read in from files are expected to be in the
-*user_units* system.)
+The required arguments of *kim init* are the *model* name of the IM to be used
+in the simulation (for an IM archived in OpenKIM this is its
+`extended KIM ID <https://openkim.org/doc/schema/kim-ids/>`_, and the
+*user_units*, which are the LAMMPS :doc:`units style <units>` used in the input
+script. (Any dimensioned numerical values in the input script and values read in
+from files are expected to be in the *user_units* system.)
 
-The selected IM can be either a :ref:`KIM PM or a KIM SM <IM_types>`.
-For a KIM SM, the *kim_init* command verifies that the SM is designed
-to work with LAMMPS (and not another simulation code).
-In addition, the LAMMPS version used for defining
-the SM and the LAMMPS version being currently run are
-printed to help diagnose any incompatible changes to input script or
-command syntax between the two LAMMPS versions.
+The selected IM can be either a :ref:`KIM PM or a KIM SM <IM_types>`.  For a KIM
+SM, the *kim init* command verifies that the SM is designed to work with LAMMPS
+(and not another simulation code).  In addition, the LAMMPS version used for
+defining the SM and the LAMMPS version being currently run are printed to help
+diagnose any incompatible changes to input script or command syntax between the
+two LAMMPS versions.
 
-Based on the selected model *kim_init* may modify the
-:doc:`atom_style <atom_style>`.
-Some SMs have requirements for this setting. If this is the case, then
-*atom_style* will be set to the required style. Otherwise, the value is left
-unchanged (which in the absence of an *atom_style* command in the input script
-is the :doc:`default atom_style value <atom_style>`).
+Based on the selected model *kim init* may modify the
+:doc:`atom_style <atom_style>`.  Some SMs have requirements for this setting.
+If this is the case, then *atom_style* will be set to the required style.
+Otherwise, the value is left unchanged (which in the absence of an *atom_style*
+command in the input script is the
+:doc:`default atom_style value <atom_style>`).
 
-Regarding units, the *kim_init* command behaves in different ways depending
-on whether or not *unit conversion mode* is activated as indicated by the
-optional *unitarg* argument.
-If unit conversion mode is **not** active, then *user_units* must
-either match the required units of the IM or the IM must be able
-to adjust its units to match. (The latter is only possible with some KIM PMs;
-SMs can never adjust their units.) If a match is possible, the LAMMPS
-:doc:`units <units>` command is called to set the units to
-*user_units*\ . If the match fails, the simulation is terminated with
-an error.
+Regarding units, the *kim init* behaves in different ways depending on whether
+or not *unit conversion mode* is activated as indicated by the optional
+*unitarg* argument.
+If unit conversion mode is **not** active, then *user_units* must either match
+the required units of the IM or the IM must be able to adjust its units to
+match. (The latter is only possible with some KIM PMs; SMs can never adjust
+their units.) If a match is possible, the LAMMPS :doc:`units <units>` command is
+called to set the units to *user_units*\ .  If the match fails, the simulation
+is terminated with an error.  The *kim init* command also sets the
+default value for the :doc:`skin <neighbor>` (extra distance beyond force
+cutoff) as 2.0 Angstroms and sets the default value for the
+:doc:`timestep <timestep>` size as 1.0 femtosecond.
+
+Here is an example of a LAMMPS script to compute the cohesive energy of a
+face-centered cubic (fcc) lattice for the MEAM potential by Pascuet and
+Fernandez (2015) for Al.
 
-Here is an example of a LAMMPS script to compute the cohesive energy
-of a face-centered cubic (fcc) lattice for the Ercolessi and Adams (1994)
-potential for Al:
 
 .. code-block:: LAMMPS
 
-   kim_init         EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal
-   boundary         p p p
-   lattice          fcc 4.032
-   region           simbox block 0 1 0 1 0 1 units lattice
-   create_box       1 simbox
-   create_atoms     1 box
-   mass             1 26.981539
-   kim_interactions Al
-   run              0
-   variable         Ec equal (pe/count(all))/${_u_energy}
-   print            "Cohesive Energy = ${EcJ} eV"
+   kim          init Sim_LAMMPS_MEAM_PascuetFernandez_2015_Al__SM_811588957187_000 metal
+   boundary     p p p
+   lattice      fcc 4.049
+   region       simbox block 0 1 0 1 0 1 units lattice
+   create_box   1 simbox
+   create_atoms 1 box
+   mass         1 26.981539
+   kim          interactions Al
+   run          0
+   variable     Ec equal (pe/count(all))
+   print        "Cohesive Energy = ${Ec} eV"
 
-The above script will end with an error in the *kim_init* line if the
-IM is changed to another potential for Al that does not work with *metal*
-units. To address this *kim_init* offers the *unit_conversion_mode*
-as shown below.
-If unit conversion mode *is* active, then *kim_init* calls the LAMMPS
-:doc:`units <units>` command to set the units to the IM's required or
-preferred units. Conversion factors between the IM's units and the *user_units*
-are defined for all :doc:`physical quantities <units>` (mass, distance, etc.).
+The above script will end with an error in the *kim init* line if the IM is
+changed to another potential for Al that does not work with *metal* units.  To
+address this, *kim init* offers the *unit_conversion_mode* as shown below.
+
+If unit conversion mode *is* active, then *kim init* calls the LAMMPS
+:doc:`units <units>` command to set the units to the IM's required or preferred
+units.  Conversion factors between the IM's units and the *user_units* are
+defined for all :doc:`physical quantities <units>` (mass, distance, etc.).
 (Note that converting to or from the "lj" unit style is not supported.)
-These factors are stored as :doc:`internal style variables <variable>` with
-the following standard names:
+These factors are stored as :doc:`internal style variables <variable>` with the
+following standard names:
 
 .. parsed-literal::
 
@@ -297,127 +251,124 @@ If desired, the input script can be designed to work with these conversion
 factors so that the script will work without change with any OpenKIM IM.
 (This approach is used in the
 `OpenKIM Testing Framework <https://openkim.org/doc/evaluation/kim-tests/>`_.)
-For example, the script given above for the cohesive energy of fcc Al
-can be rewritten to work with any IM regardless of units. The following
-script constructs an fcc lattice with a lattice parameter defined in
-meters, computes the total energy, and prints the cohesive energy in
-Joules regardless of the units of the IM.
+
+For example, the script given above for the cohesive energy of fcc Al can be
+rewritten to work with any IM regardless of units.  The following script
+constructs an fcc lattice with a lattice parameter defined in meters, computes
+the total energy, and prints the cohesive energy in Joules regardless of the
+units of the IM.
 
 .. code-block:: LAMMPS
 
-   kim_init         EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 si unit_conversion_mode
-   boundary         p p p
-   lattice          fcc 4.032e-10*${_u_distance}
-   region           simbox block 0 1 0 1 0 1 units lattice
-   create_box       1 simbox
-   create_atoms     1 box
-   mass             1 4.480134e-26*${_u_mass}
-   kim_interactions Al
-   run              0
-   variable         Ec_in_J equal (pe/count(all))/${_u_energy}
-   print            "Cohesive Energy = ${Ec_in_J} J"
+   kim          init Sim_LAMMPS_MEAM_PascuetFernandez_2015_Al__SM_811588957187_000 si unit_conversion_mode
+   boundary     p p p
+   lattice      fcc $(4.049e-10*v__u_distance)
+   region       simbox block 0 1 0 1 0 1 units lattice
+   create_box   1 simbox
+   create_atoms 1 box
+   mass         1 $(4.480134e-26*v__u_mass)
+   kim          interactions Al
+   neighbor     $(2e-10*v__u_distance) bin
+   run          0
+   variable     Ec_in_J equal (pe/count(all))/v__u_energy
+   print        "Cohesive Energy = ${Ec_in_J} J"
 
-Note the multiplication by ${_u_distance} and ${_u_mass} to convert
-from SI units (specified in the *kim_init* command) to whatever units the
-IM uses (metal in this case), and the division by ${_u_energy}
-to convert from the IM's energy units to SI units (Joule). This script
-will work correctly for any IM for Al (KIM PM or SM) selected by the
-*kim_init* command.
+Note the multiplication by `v__u_distance` and `v__u_mass` to convert from SI
+units (specified in the *kim init* command) to whatever units the IM uses (metal
+in this case), and the division by `v__u_energy` to convert from the IM's energy
+units to SI units (Joule).  This script will work correctly for any IM for Al
+(KIM PM or SM) selected by the *kim init* command.
 
 Care must be taken to apply unit conversion to dimensional variables read in
-from a file. For example, if a configuration of atoms is read in from a
-dump file using the :doc:`read_dump <read_dump>` command, the following can
-be done to convert the box and all atomic positions to the correct units:
+from a file.  For example, if a configuration of atoms is read in from a dump
+file using the :doc:`read_dump <read_dump>` command, the following can be done
+to convert the box and all atomic positions to the correct units:
 
 .. code-block:: LAMMPS
 
-   variable xyfinal equal xy*${_u_distance}
-   variable xzfinal equal xz*${_u_distance}
-   variable yzfinal equal yz*${_u_distance}
    change_box all x scale ${_u_distance} &
-                          y scale ${_u_distance} &
-                          z scale ${_u_distance} &
-                          xy final ${xyfinal} &
-                          xz final ${xzfinal} &
-                          yz final ${yzfinal} &
-                          remap
+                  y scale ${_u_distance} &
+                  z scale ${_u_distance} &
+                  xy final $(xy*v__u_distance) &
+                  xz final $(xz*v__u_distance) &
+                  yz final $(yz*v__u_distance) &
+                  remap
 
 .. note::
 
-   Unit conversion will only work if the conversion factors are placed in
-   all appropriate places in the input script. It is up to the user to do this
+   Unit conversion will only work if the conversion factors are placed in all
+   appropriate places in the input script.  It is up to the user to do this
    correctly.
 
-.. _kim_interactions command:
+.. _interactions:
 
-OpenKIM IM Execution (*kim_interactions*)
-^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+OpenKIM IM Execution (*kim interactions*)
+-----------------------------------------
 
 The second and final step in using an OpenKIM IM is to execute the
-*kim_interactions* command. This command must be preceded by a *kim_init*
+*kim interactions* command.  This command must be preceded by a *kim init*
 command and a command that defines the number of atom types *N* (such as
 :doc:`create_box <create_box>`).
-The *kim_interactions* command has one argument *typeargs*\ . This argument
+The *kim interactions* command has one argument *typeargs*\ .  This argument
 contains either a list of *N* chemical species, which defines a mapping between
-atom types in LAMMPS to the available species in the OpenKIM IM, or the
-keyword *fixed_types* for models that have a preset fixed mapping (i.e.
-the mapping between LAMMPS atom types and chemical species is defined by
-the model and cannot be changed). In the latter case, the user must consult
-the model documentation to see how many atom types there are and how they
-map to the chemical species.
+atom types in LAMMPS to the available species in the OpenKIM IM, or the keyword
+*fixed_types* for models that have a preset fixed mapping (i.e.  the mapping
+between LAMMPS atom types and chemical species is defined by the model and
+cannot be changed).  In the latter case, the user must consult the model
+documentation to see how many atom types there are and how they map to the
+chemical species.
 
-For example, consider an OpenKIM IM that supports Si and C species.
-If the LAMMPS simulation has four atom types, where the first three are Si,
-and the fourth is C, the following *kim_interactions* command would be used:
+For example, consider an OpenKIM IM that supports Si and C species.  If the
+LAMMPS simulation has four atom types, where the first three are Si, and the
+fourth is C, the following *kim interactions* command would be used:
 
 .. code-block:: LAMMPS
 
-   kim_interactions Si Si Si C
+   kim interactions Si Si Si C
 
 Alternatively, for a model with a fixed mapping the command would be:
 
 .. code-block:: LAMMPS
 
-   kim_interactions fixed_types
+   kim interactions fixed_types
 
-The *kim_interactions* command performs all the necessary steps to set up
-the OpenKIM IM selected in the *kim_init* command. The specific actions depend
-on whether the IM is a KIM PM or a KIM SM.  For a KIM PM,
-a :doc:`pair_style kim <pair_kim>` command is executed followed by
-the appropriate *pair_coeff* command. For example, for the
-Ercolessi and Adams (1994) KIM PM for Al set by the following commands:
+The *kim interactions* command performs all the necessary steps to set up the
+OpenKIM IM selected in the *kim init* command.  The specific actions depend on
+whether the IM is a KIM PM or a KIM SM.  For a KIM PM, a
+:doc:`pair_style kim <pair_kim>` command is executed followed by the appropriate
+*pair_coeff* command.  For example, for the Ercolessi and Adams (1994) KIM PM
+for Al set by the following commands:
 
 .. code-block:: LAMMPS
 
-   kim_init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal
+   kim init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal
    ...
    ...  box specification lines skipped
    ...
-   kim_interactions Al
+   kim interactions Al
 
-the *kim_interactions* command executes the following LAMMPS input commands:
+the *kim interactions* command executes the following LAMMPS input commands:
 
 .. code-block:: LAMMPS
 
    pair_style kim EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005
    pair_coeff * * Al
 
-For a KIM SM, the generated input commands may be more complex
-and require that LAMMPS is built with the required packages included
-for the type of potential being used. The set of commands to be executed
-is defined in the SM specification file, which is part of the SM package.
-For example, for the Strachan et al. (2003) ReaxFF SM
-set by the following commands:
+For a KIM SM, the generated input commands may be more complex and require that
+LAMMPS is built with the required packages included for the type of potential
+being used.  The set of commands to be executed is defined in the SM
+specification file, which is part of the SM package.  For example, for the
+Strachan et al.  (2003) ReaxFF SM set by the following commands:
 
 .. code-block:: LAMMPS
 
-   kim_init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real
+   kim init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real
    ...
    ...  box specification lines skipped
    ...
-   kim_interactions C H N O
+   kim interactions C H N O
 
-the *kim_interactions* command executes the following LAMMPS input commands:
+the *kim interactions* command executes the following LAMMPS input commands:
 
 .. code-block:: LAMMPS
 
@@ -427,325 +378,416 @@ the *kim_interactions* command executes the following LAMMPS input commands:
 
 .. note::
 
-    The files *lmp_control*, *ffield.reax.rdx* and *param.qeq*
-    are specific to the Strachan et al. (2003) ReaxFF parameterization
-    and are archived as part of the SM package in OpenKIM.
+    The files *lmp_control*, *ffield.reax.rdx* and *param.qeq* are specific to
+    the Strachan et al.  (2003) ReaxFF parameterization and are archived as part
+    of the SM package in OpenKIM.
 
 .. note::
 
-    Parameters like cutoff radii and charge tolerances,
-    which have an effect on IM predictions, are also included in the
-    SM definition ensuring reproducibility.
+    Parameters like cutoff radii and charge tolerances, which have an effect on
+    IM predictions, are also included in the SM definition ensuring
+    reproducibility.
 
 .. note::
 
-   When using *kim_init* and *kim_interactions* to select
-   and set up an OpenKIM IM, other LAMMPS commands
-   for the same functions (such as pair_style, pair_coeff, bond_style,
-   bond_coeff, fixes related to charge equilibration, etc.) should normally
-   not appear in the input script.
+   When using *kim init* and *kim interactions* to select and set up an OpenKIM
+   IM, other LAMMPS commands for the same functions (such as pair_style,
+   pair_coeff, bond_style, bond_coeff, fixes related to charge equilibration,
+   etc.) should normally not appear in the input script.
 
-.. _kim_query command:
+.. note::
 
-Using OpenKIM Web Queries in LAMMPS (*kim_query*)
-^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+   *kim interactions* must be called each time after the
+   :doc:`change_box <change_box>` command to provide the correct settings (it
+   should be called with the same :ref:`typeargs <typeargs_options>` as the
+   first call.)  The reason is that changing a periodic boundary to a
+   non-periodic one, or in general, using the *change_box* command after the
+   interactions are set via *kim interactions* or *pair_coeff* commands might
+   affect some of the settings.  For example, SM models containing Coulombic
+   terms in the interactions require different settings if a periodic boundary
+   changes to a non-periodic one.  In other cases, the second call to
+   *kim interactions* does not affect any other settings.
 
-The *kim_query* command performs a web query to retrieve the predictions
-of an IM set by *kim_init* for material properties archived in
+.. _query:
+
+Using OpenKIM Web Queries in LAMMPS (*kim query*)
+"""""""""""""""""""""""""""""""""""""""""""""""""
+
+The *kim query* command performs a web query to retrieve the predictions of an
+IM set by *kim init* for material properties archived in
 `OpenKIM <https://openkim.org>`_.
 
-.. note::
-
-   The *kim_query* command must be preceded by a *kim_init* command.
-
-The syntax for the *kim_query* command is as follows:
-
+Syntax
+------
 
 .. code-block:: LAMMPS
 
-   kim_query variable formatarg query_function queryargs
+   kim query variable formatarg query_function queryargs
+
+* variable(s) = single name or list of names of (string style) LAMMPS
+  variable(s) where a query result or parameter get result is stored.  Variables
+  that do not exist will be created by the command
+* formatarg = *list, split, or index* (optional):
+
+  .. parsed-literal::
+
+     *list* = returns a single string with a list of space separated values
+            (e.g. "1.0 2.0 3.0"), which is placed in a LAMMPS variable as
+            defined by the *variable* argument. [default]
+     *split* = returns the values separately in new variables with names based
+            on the prefix specified in *variable* and a number appended to
+            indicate which element in the list of values is in the variable
+     *index* = returns a variable style index that can be incremented via the
+            next command.  This enables the construction of simple loops
+
+* query_function = name of the OpenKIM web API query function to be used
+* queryargs = a series of *keyword=value* pairs that represent the web query;
+  supported keywords depend on the query function
+
+Examples
+--------
+
+.. code-block:: LAMMPS
+
+   kim query a0 get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom]
+   kim query model index get_available_models species=[Al] potential_type=[eam]
 
 The result of the query is stored in one or more
-:doc:`string style variables <variable>` as determined by the
-optional *formatarg* argument :ref:`documented above <formatarg_options>`.
-For the "list" setting of *formatarg* (or if *formatarg* is not
-specified), the result is returned as a space-separated list of
-values in *variable*\ .
-The *formatarg* keyword "split" separates the result values into
-individual variables of the form *prefix_I*, where *prefix* is set to the
-*kim_query* *variable* argument and *I* ranges from 1 to the number of
-returned values. The number and order of the returned values is determined
-by the type of query performed.  (Note that the "explicit" setting of
-*formatarg* is not supported by *kim_query*\ .)
+:doc:`string style variables <variable>` as determined by the optional
+*formatarg* argument.  For the "list"
+setting of *formatarg* (or if *formatarg* is not specified), the result is
+returned as a space-separated list of values in *variable*\ .  The *formatarg*
+keyword "split" separates the result values into individual variables of the
+form *prefix_I*, where *prefix* is set to the *kim query* *variable* argument
+and *I* ranges from 1 to the number of returned values.  The number and order of
+the returned values is determined by the type of query performed.  The
+*formatarg* keyword "index" returns a :doc:`variable style index <variable>`
+that can be incremented via the :doc:`next <next>` command.  This enables the
+construction of simple loops over the returned values by the type of query
+performed.
 
 .. note::
 
-   *kim_query* only supports queries that return a single result or
-   an array of values. More complex queries that return a JSON structure
-   are not currently supported. An attempt to use *kim_query* in such
-   cases will generate an error.
+   *kim query* only supports queries that return a single result or an array of
+   values.  More complex queries that return a JSON structure are not currently
+   supported.  An attempt to use *kim query* in such cases will generate an
+   error.
 
-The second required argument *query_function* is the name of the
-query function to be called (e.g. *get_lattice_constant_cubic*\ ).
-All following :doc:`arguments <Commands_parse>` are parameters handed over to
-the web query in the format *keyword=value*\ , where *value* is always
-an array of one or more comma-separated items in brackets.
-The list of supported keywords and the type and format of their values
-depend on the query function used. The current list of query functions
-is available on the OpenKIM webpage at
+The second required argument *query_function* is the name of the query function
+to be called (e.g.  *get_lattice_constant_cubic*\ ).  All following
+:doc:`arguments <Commands_parse>` are parameters handed over to the web query in
+the format *keyword=value*\ , where *value* is always an array of one or more
+comma-separated items in brackets.  The list of supported keywords and the type
+and format of their values depend on the query function used.  The current list
+of query functions is available on the OpenKIM webpage at
 `https://openkim.org/doc/usage/kim-query <https://openkim.org/doc/usage/kim-query>`_.
 
 .. note::
 
-   All query functions require the *model* keyword, which identifies
-   the IM whose predictions are being queried. This keyword is automatically
-   generated by *kim_query* based on the IM set in *kim_init* and must not
-   be specified as an argument to *kim_query*\ .
+   All query functions, except *get_available_models*, require the
+   *model* keyword, which identifies the IM whose predictions are being queried.
+   *kim query* automatically generates the *model* keyword based on the IM set
+   in by *kim init*, and it can be overwritten if specified as an argument to
+   the *kim query*\ .  Where *kim init* is not specified, the *model* keyword
+   must be provided as an argument to the *kim query*\ .
 
 .. note::
 
-   Each *query_function* is associated with a default method (implemented
-   as a `KIM Test <https://openkim.org/doc/evaluation/kim-tests/>`_)
-   used to compute this property. In cases where there are multiple
-   methods in OpenKIM for computing a property, a *method* keyword can
-   be provided to select the method of choice.  See the
-   `query documentation <https://openkim.org/doc/usage/kim-query>`_
-   to see which methods are available for a given *query_function*\ .
+   Each *query_function* is associated with a default method (implemented as a
+   `KIM Test <https://openkim.org/doc/evaluation/kim-tests/>`_) used to compute
+   this property.  In cases where there are multiple methods in OpenKIM for
+   computing a property, a *method* keyword can be provided to select the method
+   of choice.  See the
+   `query documentation <https://openkim.org/doc/usage/kim-query>`_ to see which
+   methods are available for a given *query_function*\ .
 
-*kim_query* Usage Examples and Further Clarifications
-^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+*kim query* Usage Examples and Further Clarifications
+-----------------------------------------------------
 
-The data obtained by *kim_query* commands can be used as part of the setup
-or analysis phases of LAMMPS simulations. Some examples are given below.
+The data obtained by *kim query* commands can be used as part of the setup or
+analysis phases of LAMMPS simulations.  Some examples are given below.
 
 **Define an equilibrium fcc crystal**
 
 .. code-block:: LAMMPS
 
-   kim_init         EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal
-   boundary         p p p
-   kim_query        a0 get_lattice_constant_cubic crystal=["fcc"] species=["Al"] units=["angstrom"]
-   lattice          fcc ${a0}
+   kim      init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal
+   boundary p p p
+   kim      query a0 get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom]
+   lattice  fcc ${a0}
    ...
 
-The *kim_query* command retrieves from `OpenKIM <https://openkim.org>`_
-the equilibrium lattice constant predicted by the Ercolessi and Adams (1994)
-potential for the fcc structure and places it in
-variable *a0*\ . This variable is then used on the next line to set up the
-crystal. By using *kim_query*, the user is saved the trouble and possible
-error of tracking this value down, or of having to perform an energy
-minimization to find the equilibrium lattice constant.
+.. code-block:: LAMMPS
+
+   units   metal
+   kim     query a0 get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005]
+   lattice fcc ${a0}
+   ...
+
+The *kim query* command retrieves from `OpenKIM <https://openkim.org>`_ the
+equilibrium lattice constant predicted by the Ercolessi and Adams (1994)
+potential for the fcc structure and places it in variable *a0*\ .  This variable
+is then used on the next line to set up the crystal.  By using *kim query*, the
+user is saved the trouble and possible error of tracking this value down, or of
+having to perform an energy minimization to find the equilibrium lattice
+constant.
 
 .. note::
 
-    In *unit_conversion_mode* the results obtained from a
-    *kim_query* would need to be converted to the appropriate units system.
-    For example, in the above script, the lattice command would need to be
-    changed to: "lattice fcc ${a0}*${_u_distance}".
+    In *unit_conversion_mode* the results obtained from a *kim query* would need
+    to be converted to the appropriate units system.  For example, in the above
+    script, the lattice command would need to be changed to:
+    "lattice fcc $(v_a0*v__u_distance)".
 
 **Define an equilibrium hcp crystal**
 
 .. code-block:: LAMMPS
 
-   kim_init         EAM_Dynamo_Mendelev_2007_Zr__MO_848899341753_000 metal
-   boundary         p p p
-   kim_query        latconst split get_lattice_constant_hexagonal crystal=["hcp"] species=["Zr"] units=["angstrom"]
-   variable         a0 equal latconst_1
-   variable         c0 equal latconst_2
-   variable         c_to_a equal ${c0}/${a0}
-   lattice          custom ${a0} a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 ${c_to_a} &
-                    basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75
+   kim      init EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000 metal
+   boundary p p p
+   kim      query latconst split get_lattice_constant_hexagonal crystal=[hcp] species=[Zr] units=[angstrom]
+   lattice  custom ${latconst_1} a1 0.5 -0.866025 0 a2 0.5 0.866025 0 a3 0 0 $(latconst_2/latconst_1) &
+            basis 0.333333 0.666666 0.25 basis 0.666666 0.333333 0.75
    ...
 
-In this case the *kim_query* returns two arguments (since the hexagonal
-close packed (hcp) structure has two independent lattice constants).
-The *formatarg* keyword "split" places the two values into
-the variables *latconst_1* and *latconst_2*\ . (These variables are
-created if they do not already exist.) For convenience the variables
-*a0* and *c0* are created in order to make the remainder of the
-input script more readable.
+In this case the *kim query* returns two arguments (since the hexagonal close
+packed (hcp) structure has two independent lattice constants).  The *formatarg*
+keyword "split" places the two values into the variables *latconst_1* and
+*latconst_2*\ .  (These variables are created if they do not already exist.)
 
 **Define a crystal at finite temperature accounting for thermal expansion**
 
 .. code-block:: LAMMPS
 
-   kim_init         EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal
-   boundary         p p p
-   kim_query        a0 get_lattice_constant_cubic crystal=["fcc"] species=["Al"] units=["angstrom"]
-   kim_query        alpha get_linear_thermal_expansion_coefficient_cubic  crystal=["fcc"] species=["Al"] units=["1/K"] temperature=[293.15] temperature_units=["K"]
-   variable         DeltaT equal 300
-   lattice          fcc ${a0}*${alpha}*${DeltaT}
+   kim      init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal
+   boundary p p p
+   kim      query a0 get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom]
+   kim      query alpha get_linear_thermal_expansion_coefficient_cubic crystal=[fcc] species=[Al] units=[1/K] temperature=[293.15] temperature_units=[K]
+   variable DeltaT equal 300
+   lattice  fcc $(v_a0*v_alpha*v_DeltaT)
    ...
 
-As in the previous example, the equilibrium lattice constant is obtained
-for the Ercolessi and Adams (1994) potential. However, in this case the
-crystal is scaled to the appropriate lattice constant at room temperature
-(293.15 K) by using the linear thermal expansion constant predicted by the
-potential.
+As in the previous example, the equilibrium lattice constant is obtained for the
+Ercolessi and Adams (1994) potential.  However, in this case the crystal is
+scaled to the appropriate lattice constant at room temperature (293.15 K) by
+using the linear thermal expansion constant predicted by the potential.
 
 .. note::
 
-   When passing numerical values as arguments (as in the case
-   of the temperature in the above example) it is also possible to pass a
-   tolerance indicating how close to the value is considered a match.
-   If no tolerance is passed a default value is used. If multiple results
-   are returned (indicating that the tolerance is too large), *kim_query*
-   will return an error. See the
-   `query documentation <https://openkim.org/doc/usage/kim-query>`_
-   to see which numerical arguments and tolerances are available for a
-   given *query_function*\ .
+   When passing numerical values as arguments (as in the case of the temperature
+   in the above example) it is also possible to pass a tolerance indicating how
+   close to the value is considered a match.  If no tolerance is passed a default
+   value is used.  If multiple results are returned (indicating that the
+   tolerance is too large), *kim query* will return an error.  See the
+   `query documentation <https://openkim.org/doc/usage/kim-query>`_ to see which
+   numerical arguments and tolerances are available for a given
+   *query_function*\ .
 
 **Compute defect formation energy**
 
 .. code-block:: LAMMPS
 
-   kim_init         EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal
+   kim      init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal
    ...
    ... Build fcc crystal containing some defect and compute the total energy
    ... which is stored in the variable *Etot*
    ...
-   kim_query        Ec get_cohesive_energy_cubic crystal=["fcc"] species=["Al"] units=["eV"]
-   variable         Eform equal ${Etot} - count(all)*${Ec}
+   kim      query Ec get_cohesive_energy_cubic crystal=[fcc] species=[Al] units=[eV]
+   variable Eform equal ${Etot} - count(all)*${Ec}
    ...
 
-The defect formation energy *Eform* is computed by subtracting from *Etot* the
-ideal fcc cohesive energy of the atoms in the system obtained from
+The defect formation energy *Eform* is computed by subtracting the ideal fcc
+cohesive energy of the atoms in the system from *Etot*\ .  The ideal fcc
+cohesive energy of the atoms is obtained from
 `OpenKIM <https://openkim.org>`_ for the Ercolessi and Adams (1994) potential.
 
+**Retrieve equilibrium fcc crystal of all EAM potentials that support a specific species**
+
+.. code-block:: LAMMPS
+
+   kim   query model index get_available_models species=[Al] potential_type=[eam]
+   label model_loop
+   kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+   print "FCC lattice constant (${model} potential) = ${latconst}"
+   ...
+   ...   do something with current value of latconst
+   ...
+   next  model
+   jump  SELF model_loop
+
+In this example, the *index* mode of *formatarg* is used.  The first *kim query*
+returns the list of all available EAM potentials that support the *Al* species
+and archived in `OpenKIM <https://openkim.org>`_.  The result of the query
+operation is stored in the LAMMPS variable *model* as an index *variable*\ .
+This variable is used later to access the values one at a time within a loop as
+shown in the example.  The second *kim query* command retrieves from
+`OpenKIM <https://openkim.org>`_ the equilibrium lattice constant predicted by
+each potential for the fcc structure and places it in variable *latconst*\ .
+
 .. note::
 
-   *kim_query* commands return results archived in
-   `OpenKIM <https://openkim.org>`_. These results are obtained
-   using programs for computing material properties
-   (KIM Tests and KIM Test Drivers) that were contributed to OpenKIM.
-   In order to give credit to Test developers, the number of times results
-   from these programs are queried is tracked. No other information about
-   the nature of the query or its source is recorded.
+   *kim query* commands return results archived in
+   `OpenKIM <https://openkim.org>`_.  These results are obtained using programs
+   for computing material properties (KIM Tests and KIM Test Drivers) that were
+   contributed to OpenKIM.  In order to give credit to Test developers, the
+   number of times results from these programs are queried is tracked.  No other
+   information about the nature of the query or its source is recorded.
 
-.. _kim_param command:
 
-Accessing KIM Model Parameters from LAMMPS (*kim_param*)
-^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+.. _param:
 
-All IMs are functional forms containing a set of
-parameters.  The values of these parameters are typically
-selected to best reproduce a training set of quantum mechanical
-calculations or available experimental data.  For example, a
-Lennard-Jones potential intended to model argon might have the values of
-its two parameters, epsilon and sigma, fit to the
-dimer dissociation energy or thermodynamic properties at a critical point
-of the phase diagram.
+Accessing KIM Model Parameters from LAMMPS (*kim param*)
+""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-Normally a user employing an IM should not modify its parameters since,
-as noted above, these are selected to reproduce material properties.
-However, there are cases where accessing and modifying IM parameters
-is desired, such as for assessing uncertainty, fitting an IM,
-or working with an ensemble of IMs. As explained :ref:`above <IM_types>`,
-IMs archived in OpenKIM are either Portable Models (PMs) or
-Simulator Models (SMs). KIM PMs are complete independent implementations
-of an IM, whereas KIM SMs are wrappers to an IM implemented within LAMMPS.
-Two different mechanisms are provided for accessing IM parameters in these
-two cases:
+All IMs are functional forms containing a set of parameters.  These parameters'
+values are typically selected to best reproduce a training set of quantum
+mechanical calculations or available experimental data.  For example, a
+Lennard-Jones potential intended to model argon might have the values of its two
+parameters, epsilon, and sigma, fit to the dimer dissociation energy or
+thermodynamic properties at a critical point of the phase diagram.
 
-* For a KIM PM, the *kim_param* command can be used to *get* and *set* the values of the PM's parameters as explained below.
-* For a KIM SM, the user should consult the documentation page for the specific IM and follow instructions there for how to modify its parameters (if possible).
+Normally a user employing an IM should not modify its parameters since, as noted
+above, these are selected to reproduce material properties.  However, there are
+cases where accessing and modifying IM parameters is desired, such as for
+assessing uncertainty, fitting an IM, or working with an ensemble of IMs.  As
+explained :ref:`above <IM_types>`, IMs archived in OpenKIM are either Portable
+Models (PMs) or Simulator Models (SMs).  KIM PMs are complete independent
+implementations of an IM, whereas KIM SMs are wrappers to an IM implemented
+within LAMMPS.  Two different mechanisms are provided for accessing IM
+parameters in these two cases:
 
-The *kim_param get* and *kim_param set* commands provide an interface
-to access and change the parameters of a KIM PM that "publishes" its
-parameters and makes them publicly available (see the
+* For a KIM PM, the *kim param* command can be used to *get* and *set* the
+  values of the PM's parameters as explained below.
+* For a KIM SM, the user should consult the documentation page for the specific
+  IM and follow instructions there for how to modify its parameters (if
+  possible).
+
+The *kim param get* and *kim param set* commands provide an interface to access
+and change the parameters of a KIM PM that "publishes" its parameters and makes
+them publicly available (see the
 `KIM API documentation <https://kim-api.readthedocs.io/en/devel/features.html>`_
 for details).
 
 .. note::
 
-   The *kim_param get/set* commands must be preceded by *kim_init*\ .
-   The *kim_param set* command must additionally be preceded by a
-   *kim_interactions* command (or alternatively by a *pair_style kim*
-   and *pair_coeff* commands).  The *kim_param set* command may be used wherever a *pair_coeff* command may occur.
+   The *kim param set/get* command must be preceded by a *kim interactions*
+   command (or alternatively by a *pair_style kim* and *pair_coeff* commands).
+   The *kim param set* command may be used wherever a *pair_coeff* command may
+   occur.
 
-The syntax for the *kim_param* command is as follows:
+Syntax
+------
 
 .. code-block:: LAMMPS
 
-   kim_param get param_name index_range variable formatarg
-   kim_param set param_name index_range values
+   kim param get param_name index_range variable formatarg
+   kim param set param_name index_range values
 
-Here, *param_name* is the name of a KIM PM parameter (which is published
-by the PM and available for access). The specific string used to identify
-a parameter is defined by the PM. For example, for the
-`Stillinger--Weber (SW) potential in OpenKIM <https://openkim.org/id/SW_StillingerWeber_1985_Si__MO_405512056662_005>`_,
-the parameter names are *A, B, p, q, sigma, gamma, cutoff, lambda, costheta0*\ .
+.. _formatarg_options:
+
+* param_name = name of a KIM portable model parameter (which is published by the
+  PM and available for access). The specific string used to identify a parameter
+  is defined by the PM.  For example, for the
+  `Stillinger-Weber (SW) potential in OpenKIM <https://openkim.org/id/SW_StillingerWeber_1985_Si__MO_405512056662_005>`_,
+  the parameter names are *A, B, p, q, sigma, gamma, cutoff, lambda, costheta0*
+* index_range = KIM portable model parameter index range (an integer for a
+  single element, or pair of integers separated by a colon for a range of
+  elements)
+* variable(s) = single name or list of names of (string style) LAMMPS
+  variable(s) where a query result or parameter get result is stored.  Variables
+  that do not exist will be created by the command
+* formatarg = *list, split, or explicit* (optional):
+  .. parsed-literal::
+
+     *list* = returns a single string with a list of space separated values
+            (e.g. "1.0 2.0 3.0"), which is placed in a LAMMPS variable as
+            defined by the *variable* argument.
+     *split* = returns the values separately in new variables with names based
+            on the prefix specified in *variable* and a number appended to
+            indicate which element in the list of values is in the variable
+     *explicit* = returns the values separately in one more more variable names
+            provided as arguments that precede *formatarg*\ . [default]
+* values = new value(s) to replace the current value(s) of a KIM portable model
+  parameter
 
 .. note::
 
    The list of all the parameters that a PM exposes for access/mutation are
-   automatically written to the lammps log file when *kim_init* is called.
+   automatically written to the lammps log file when *kim init* is called.
 
-Each published parameter of a KIM PM takes the form of an array of
-numerical values. The array can contain one element for a single-valued
-parameter, or a set of values. For example, the
+Each published parameter of a KIM PM takes the form of an array of numerical
+values.  The array can contain one element for a single-valued parameter, or a
+set of values.  For example, the
 `multispecies SW potential for the Zn-Cd-Hg-S-Se-Te system <https://openkim.org/id/SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002>`_
 has the same parameter names as the
 `single-species SW potential <https://openkim.org/id/SW_StillingerWeber_1985_Si__MO_405512056662_005>`_,
 but each parameter array contains 21 entries that correspond to the parameter
 values used for each pairwise combination of the model's six supported species
-(this model does not have parameters specific to individual ternary
-combinations of its supported species).
+(this model does not have parameters specific to individual ternary combinations
+of its supported species).
 
-The *index_range* argument may either be an integer referring to
-a specific element within the array associated with the parameter
-specified by *param_name*, or a pair of integers separated by a colon
-that refer to a slice of this array.  In both cases, one-based indexing is
-used to refer to the entries of the array.
+The *index_range* argument may either be an integer referring to a specific
+element within the array associated with the parameter specified by
+*param_name*, or a pair of integers separated by a colon that refer to a slice
+of this array.  In both cases, one-based indexing is used to refer to the
+entries of the array.
 
 The result of a *get* operation for a specific *index_range* is stored in
-one or more :doc:`LAMMPS string style variables <variable>` as determined
-by the optional *formatarg* argument :ref:`documented above. <formatarg_options>`
-If not specified, the default for *formatarg* is "explicit" for the
-*kim_param* command.
+one or more :doc:`LAMMPS string style variables <variable>` as determined by the
+optional *formatarg* argument :ref:`documented above. <formatarg_options>` If
+not specified, the default for *formatarg* is "explicit" for the *kim param*
+command.
 
-For the case where the result is an array with multiple values
-(i.e. *index_range* contains a range), the optional "split" or "explicit"
-*formatarg* keywords can be used to separate the results into multiple
-variables; see the examples below.
-Multiple parameters can be retrieved with a single call to *kim_param get*
-by repeating the argument list following *get*\ .
+For the case where the result is an array with multiple values (i.e.
+*index_range* contains a range), the optional "split" or "explicit" *formatarg*
+keywords can be used to separate the results into multiple variables; see the
+examples below.  Multiple parameters can be retrieved with a single call to
+*kim param get* by repeating the argument list following *get*\ .
 
-For a *set* operation, the *values* argument contains the new value(s)
-for the element(s) of the parameter specified by *index_range*\ . For the case
-where multiple values are being set, *values* contains a set of values
-separated by spaces. Multiple parameters can be set with a single call to
-*kim_param set* by repeating the argument list following *set*\ .
+For a *set* operation, the *values* argument contains the new value(s) for the
+element(s) of the parameter specified by *index_range*\ .  For the case where
+multiple values are being set, *values* contains a set of values separated by
+spaces.  Multiple parameters can be set with a single call to *kim param set* by
+repeating the argument list following *set*\ .
 
-*kim_param* Usage Examples and Further Clarifications
-^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+*kim param* Usage Examples and Further Clarifications
+-----------------------------------------------------
 
-Examples of getting and setting KIM PM parameters with further
-clarifications are provided below.
+Examples of getting and setting KIM PM parameters with further clarifications
+are provided below.
 
 **Getting a scalar parameter**
 
 .. code-block:: LAMMPS
 
-   kim_init         SW_StillingerWeber_1985_Si__MO_405512056662_005 metal
+   kim init SW_StillingerWeber_1985_Si__MO_405512056662_005 metal
    ...
-   kim_param        get A 1 VARA
+   kim interactions Si
+   kim param get A 1 VARA
 
-In this case, the value of the SW *A* parameter is retrieved and placed
-in the LAMMPS variable *VARA*\ . The variable *VARA* can be used
-in the remainder of the input script in the same manner as any other
-LAMMPS variable.
+or
+
+.. code-block:: LAMMPS
+
+   ...
+   pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005
+   pair_coeff * * Si
+   kim param get A 1 VARA
+
+In these cases, the value of the SW *A* parameter is retrieved and placed in the
+LAMMPS variable *VARA*\ .  The variable *VARA* can be used in the remainder of
+the input script in the same manner as any other LAMMPS variable.
 
 **Getting multiple scalar parameters with a single call**
 
 .. code-block:: LAMMPS
 
-   kim_init         SW_StillingerWeber_1985_Si__MO_405512056662_005 metal
    ...
-   kim_param        get A 1 VARA B 1 VARB
+   kim interactions Si
+   kim param get A 1 VARA B 1 VARB
 
-This retrieves the *A* and *B* parameters of the SW potential and stores
-them in the LAMMPS variables *VARA* and *VARB*\ .
+In this example, it is shown how to retrieve the *A* and *B* parameters of the
+SW potential and store them in the LAMMPS variables *VARA* and *VARB*\ .
 
 **Getting a range of values from a parameter**
 
@@ -754,9 +796,10 @@ determined by the *formatarg* argument.
 
 .. code-block:: LAMMPS
 
-   kim_init         SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 metal
+   kim init SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 metal
    ...
-   kim_param        get lambda 7:9 LAM_TeTe LAM_TeZn LAM_TeSe
+   kim interactions Te Zn Se
+   kim param get lambda 7:9 LAM_TeTe LAM_TeZn LAM_TeSe
 
 In this case, *formatarg* is not specified and therefore the default
 "explicit" mode is used. (The behavior would be the same if the word
@@ -766,166 +809,176 @@ lambda retrieved by the *get* operation are placed in the LAMMPS variables
 
 .. note::
 
-   In the above example, elements 7--9 of the lambda parameter correspond
-   to Te-Te, Te-Zm and Te-Se interactions. This can be determined by visiting
-   the `model page for the specified potential <https://openkim.org/id/SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002>`_
-   and looking at its parameter file linked to at the bottom of the page
-   (file with .param ending) and consulting the README documentation
-   provided with the driver for the PM being used. A link to the driver
-   is provided at the top of the model page.
+   In the above example, elements 7-9 of the lambda parameter correspond to
+   Te-Te, Te-Zm and Te-Se interactions.  This can be determined by visiting the
+   `model page for the specified potential <https://openkim.org/id/SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002>`_
+   and looking at its parameter file linked to at the bottom of the page (file
+   with .param ending) and consulting the README documentation provided with the
+   driver for the PM being used.  A link to the driver is provided at the top of
+   the model page.
 
 .. code-block:: LAMMPS
 
-   kim_init         SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 metal
    ...
-   kim_param        get lambda 15:17 LAMS list
-   variable         LAM_VALUE index ${LAMS}
-   label            loop_on_lambda
+   kim      interactions Te Zn Se
+   kim      param get lambda 15:17 LAMS list
+   variable LAM_VALUE index ${LAMS}
+   label    loop_on_lambda
    ...
-   ... do something with current value of lambda
+   ...      do something with the current value of lambda
    ...
-   next             LAM_VALUE
-   jump             SELF loop_on_lambda
+   next     LAM_VALUE
+   jump     SELF loop_on_lambda
 
-In this case, the "list" mode of *formatarg* is used.
-The result of the *get* operation is stored in the LAMMPS variable
-*LAMS* as a string containing the three retrieved values separated
-by spaces, e.g "1.0 2.0 3.0". This can be used in LAMMPS with an
-*index* variable to access the values one at a time within a loop
-as shown in the example. At each iteration of the loop *LAM_VALUE*
+In this case, the "list" mode of *formatarg* is used.  The result of the *get*
+operation is stored in the LAMMPS variable *LAMS* as a string containing the
+three retrieved values separated by spaces, e.g "1.0 2.0 3.0".  This can be used
+in LAMMPS with an *index* variable to access the values one at a time within a
+loop as shown in the example.  At each iteration of the loop *LAM_VALUE*
 contains the current value of lambda.
 
 .. code-block:: LAMMPS
 
-   kim_init         SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 metal
    ...
-   kim_param        get lambda 15:17 LAM split
+   kim interactions Te Zn Se
+   kim param get lambda 15:17 LAM split
 
-In this case, the "split" mode of *formatarg* is used.
-The three values retrieved by the *get* operation are stored in
-the three LAMMPS variables *LAM_15*, *LAM_16* and *LAM_17*\ .
-The provided name "LAM" is used as prefix and the location in
-the lambda array is appended to create the variable names.
+In this case, the "split" mode of *formatarg* is used.  The three values
+retrieved by the *get* operation are stored in the three LAMMPS variables
+*LAM_15*, *LAM_16* and *LAM_17*\ .  The provided name "LAM" is used as prefix
+and the location in the lambda array is appended to create the variable names.
 
 **Setting a scalar parameter**
 
 .. code-block:: LAMMPS
 
-   kim_init         SW_StillingerWeber_1985_Si__MO_405512056662_005 metal
+   kim init SW_StillingerWeber_1985_Si__MO_405512056662_005 metal
    ...
-   kim_interactions Si
-   kim_param        set gamma 1 2.6
+   kim interactions Si
+   kim param set gamma 1 2.6
 
 Here, the SW potential's gamma parameter is set to 2.6.  Note that the *get*
-and *set* commands work together, so that a *get* following a *set*
-operation will return the new value that was set. For example:
+and *set* commands work together, so that a *get* following a *set* operation
+will return the new value that was set.  For example,
 
 .. code-block:: LAMMPS
 
    ...
-   kim_interactions Si
-   kim_param        get gamma 1 ORIG_GAMMA
-   kim_param        set gamma 1 2.6
-   kim_param        get gamma 1 NEW_GAMMA
+   kim interactions Si
+   kim param get gamma 1 ORIG_GAMMA
+   kim param set gamma 1 2.6
+   kim param get gamma 1 NEW_GAMMA
    ...
-   print            "original gamma = ${ORIG_GAMMA}, new gamma = ${NEW_GAMMA}"
+   print "original gamma = ${ORIG_GAMMA}, new gamma = ${NEW_GAMMA}"
 
-Here, *ORIG_GAMMA* will contain the original gamma value for the SW
-potential, while *NEW_GAMMA* will contain the value 2.6.
+Here, *ORIG_GAMMA* will contain the original gamma value for the SW potential,
+while *NEW_GAMMA* will contain the value 2.6.
 
 **Setting multiple scalar parameters with a single call**
 
 .. code-block:: LAMMPS
 
-   kim_init         SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 metal
+   kim      init SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 metal
    ...
-   kim_interactions Cd Te
-   variable        VARG equal 2.6
-   variable        VARS equal 2.0951
-   kim_param       set gamma 1 ${VARG} sigma 3 ${VARS}
+   kim      interactions Cd Te
+   variable VARG equal 2.6
+   variable VARS equal 2.0951
+   kim      param set gamma 1 ${VARG} sigma 3 ${VARS}
 
-In this case, the first element of the *gamma* parameter and
-third element of the *sigma* parameter are set to 2.6 and 2.0951,
-respectively. This example also shows how LAMMPS variables can
-be used when setting parameters.
+In this case, the first element of the *gamma* parameter and third element of
+the *sigma* parameter are set to 2.6 and 2.0951, respectively.  This example
+also shows how LAMMPS variables can be used when setting parameters.
 
 **Setting a range of values of a parameter**
 
 .. code-block:: LAMMPS
 
-   kim_init         SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 metal
+   kim init SW_ZhouWardMartin_2013_CdTeZnSeHgS__MO_503261197030_002 metal
    ...
-   kim_interactions Cd Te Zn Se Hg S
-   kim_param        set sigma 2:6 2.35214 2.23869 2.04516 2.43269 1.80415
+   kim interactions Cd Te Zn Se Hg S
+   kim param set sigma 2:6 2.35214 2.23869 2.04516 2.43269 1.80415
 
-In this case, elements 2 through 6 of the parameter *sigma*
-are set to the values 2.35214, 2.23869, 2.04516, 2.43269 and 1.80415 in
-order.
+In this case, elements 2 through 6 of the parameter *sigma* are set to the
+values 2.35214, 2.23869, 2.04516, 2.43269 and 1.80415 in order.
 
-.. _kim_property command:
+.. _property:
 
-Writing material properties computed in LAMMPS to standard KIM property instance format (*kim_property*)
-^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+Writing material properties in standard KIM Property Instance format (*kim property*)
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
-As explained :ref:`above<kim_description>`,
-The OpenKIM system includes a collection of Tests (material property calculation codes),
-Models (interatomic potentials), Predictions, and Reference Data (DFT or experiments).
-Specifically, a KIM Test is a computation that when coupled with a KIM Model generates
-the prediction of that model for a specific material property rigorously defined
-by a KIM Property Definition (see the
+The OpenKIM system includes a
+collection of Tests (material property calculation codes), Models (interatomic
+potentials), Predictions, and Reference Data (DFT or experiments).
+Specifically, a KIM Test is a computation that when coupled with a KIM Model
+generates the prediction of that model for a specific material property
+rigorously defined by a KIM Property Definition (see the
 `KIM Properties Framework <https://openkim.org/doc/schema/properties-framework/>`__
-for further details). A prediction of a material property for a given model is a specific
-numerical realization of a property definition, referred to as a "Property
-Instance."  The objective of the *kim_property* command is to make it easy to
-output material properties in a standardized, machine readable, format that can be easily
-ingested by other programs.
-Additionally, it aims to make it as easy as possible to convert a LAMMPS script that computes a
-material property into a KIM Test that can then be uploaded to `openkim.org <https://openkim.org>`_
+for further details).  A prediction of a material property for a given model is
+a specific numerical realization of a property definition, referred to as a
+"Property Instance." The objective of the *kim property* command is to make it
+easy to output material properties in a standardized, machine readable, format
+that can be easily ingested by other programs.  Additionally, it aims to make it
+as easy as possible to convert a LAMMPS script that computes a material property
+into a KIM Test that can then be uploaded to
+`openkim.org <https://openkim.org>`_
 
-A developer interested in creating a KIM Test using a LAMMPS script should
-first determine whether a property definition that applies to their calculation
+A developer interested in creating a KIM Test using a LAMMPS script should first
+determine whether a property definition that applies to their calculation
 already exists in OpenKIM by searching the `properties page
 <https://openkim.org/properties>`_.  If none exists, it is possible to use a
 locally defined property definition contained in a file until it can be
 uploaded to the official repository (see below).  Once one or more applicable
-property definitions have been identified, the *kim_property create*,
-*kim_property modify*, *kim_property remove*, and *kim_property destroy*,
+property definitions have been identified, the *kim property create*,
+*kim property modify*, *kim property remove*, and *kim property destroy*,
 commands provide an interface to create, set, modify, remove, and destroy
-instances of them within a LAMMPS script.  Their general syntax is as follows:
+instances of them within a LAMMPS script.
+
+Syntax
+------
 
 .. code-block:: LAMMPS
 
-   kim_property create  instance_id property_id
-   kim_property modify  instance_id key key_name key_name_key key_name_value
-   kim_property remove  instance_id key key_name
-   kim_property destroy instance_id
-   kim_property dump    file
+   kim property create  instance_id property_id
+   kim property modify  instance_id key key_name key_name_key key_name_value
+   kim property remove  instance_id key key_name
+   kim property destroy instance_id
+   kim property dump    file
 
-Here, *instance_id* is a positive integer used to uniquely identify each
-property instance; (note that the results file can contain multiple property
-instances).  A property_id is an identifier of a
-`KIM Property Definition <https://openkim.org/properties>`_,
-which can be (1) a property short name, (2) the full unique ID of the property
-(including the contributor and date), (3) a file name corresponding to a local
-property definition file.  Examples of each of these cases are shown below:
+* instance_id = a positive integer identifying the KIM property instance;
+  (note that the results file can contain multiple property instances)
+* property_id = identifier of a
+  `KIM Property Definition <https://openkim.org/properties>`_, which can be (1)
+  a property short name, (2) the full unique ID of the property (including the
+  contributor and date), (3) a file name corresponding to a local property
+  definition file
+* key_name = one of the keys belonging to the specified KIM property definition
+* key_name_key = a key belonging to a key-value pair (standardized in the
+  `KIM Properties Framework <https://openkim.org/doc/schema/properties-framework>`__)
+* key_name_value = value to be associated with a key_name_key in a key-value
+  pair
+* file = name of a file to write the currently defined set of KIM property
+  instances to
+
+Examples of each of the three *property_id* cases are shown below,
 
 .. code-block:: LAMMPS
 
-   kim_property create 1 atomic-mass
-   kim_property create 2 cohesive-energy-relation-cubic-crystal
+   kim property create 1 atomic-mass
+   kim property create 2 cohesive-energy-relation-cubic-crystal
 
 .. code-block:: LAMMPS
 
-   kim_property create 1 tag:brunnels@noreply.openkim.org,2016-05-11:property/atomic-mass
-   kim_property create 2 tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-energy-relation-cubic-crystal
+   kim property create 1 tag:brunnels@noreply.openkim.org,2016-05-11:property/atomic-mass
+   kim property create 2 tag:staff@noreply.openkim.org,2014-04-15:property/cohesive-energy-relation-cubic-crystal
 
 .. code-block:: LAMMPS
 
-   kim_property create 1 new-property.edn
-   kim_property create 2 /home/mary/marys-kim-properties/dissociation-energy.edn
+   kim property create 1 new-property.edn
+   kim property create 2 /home/mary/marys-kim-properties/dissociation-energy.edn
 
-In the last example, "new-property.edn" and "/home/mary/marys-kim-properties/dissociation-energy.edn" are the
-names of files that contain user-defined (local) property definitions.
+In the last example, "new-property.edn" and
+"/home/mary/marys-kim-properties/dissociation-energy.edn" are the names of files
+that contain user-defined (local) property definitions.
 
 A KIM property instance takes the form of a "map," i.e. a set of key-value
 pairs akin to Perl's hash, Python's dictionary, or Java's Hashtable.  It
@@ -943,14 +996,14 @@ as stipulated in the property definition.
 
     Each map assigned to a *key_name* must contain the *key_name_key*
     "source-value" and an associated *key_name_value* of the appropriate
-    type (as defined in the relevant KIM Property Definition).  For keys that are
-    defined as having physical units, the
-    "source-unit" *key_name_key* must also be given a string value recognized
-    by `GNU units <https://www.gnu.org/software/units/>`_.
+    type (as defined in the relevant KIM Property Definition).  For keys that
+    are defined as having physical units, the "source-unit" *key_name_key* must
+    also be given a string value recognized by
+    `GNU units <https://www.gnu.org/software/units/>`_.
 
-Once a *kim_property create* command has been given to instantiate a property
+Once a *kim property create* command has been given to instantiate a property
 instance, maps associated with the property's keys can be edited using the
-*kim_property modify* command.  In using this command, the special keyword
+*kim property modify* command.  In using this command, the special keyword
 "key" should be given, followed by the property key name and the key-value pair
 in the map associated with the key that is to be set.  For example, the
 `atomic-mass <https://openkim.org/properties/show/2016-05-11/brunnels@noreply.openkim.org/atomic-mass>`_
@@ -959,37 +1012,37 @@ An instance of this property could be created like so:
 
 .. code-block:: LAMMPS
 
-   kim_property create 1 atomic-mass
-   kim_property modify 1 key species source-value Al
-   kim_property modify 1 key mass    source-value 26.98154
-   kim_property modify 1 key mass    source-unit amu
+   kim property create 1 atomic-mass
+   kim property modify 1 key species source-value Al
+   kim property modify 1 key mass    source-value 26.98154
+   kim property modify 1 key mass    source-unit amu
 
 or, equivalently,
 
 .. code-block:: LAMMPS
 
-   kim_property create 1 atomic-mass
-   kim_property modify 1 key species source-value Al       &
+   kim property create 1 atomic-mass
+   kim property modify 1 key species source-value Al       &
                          key mass    source-value 26.98154 &
                                      source-unit  amu
 
-*kim_property* Usage Examples and Further Clarifications
-^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
+*kim property* Usage Examples and Further Clarifications
+--------------------------------------------------------
 
 **Create**
 
 .. code-block:: LAMMPS
 
-   kim_property create instance_id property_id
+   kim property create instance_id property_id
 
-The *kim_property create* command takes as input a property instance ID and the
+The *kim property create* command takes as input a property instance ID and the
 property definition name, and creates an initial empty property instance data
 structure.  For example,
 
 .. code-block:: LAMMPS
 
-   kim_property create 1 atomic-mass
-   kim_property create 2 cohesive-energy-relation-cubic-crystal
+   kim property create 1 atomic-mass
+   kim property create 2 cohesive-energy-relation-cubic-crystal
 
 creates an empty property instance of the "atomic-mass" property definition
 with instance ID 1 and an empty instance of the
@@ -1002,32 +1055,32 @@ path of a file containing a valid property definition.  For example,
 
 .. code-block:: LAMMPS
 
-   kim_property create 1 new-property.edn
+   kim property create 1 new-property.edn
 
 where "new-property.edn" refers to a file name containing a new property
 definition that does not exist in OpenKIM.
 
 If the *property_id* given cannot be found in OpenKIM and no file of this name
 containing a valid property definition can be found, this command will produce
-an error with an appropriate message.  Calling *kim_property create* with the
+an error with an appropriate message.  Calling *kim property create* with the
 same instance ID multiple times will also produce an error.
 
 **Modify**
 
 .. code-block:: LAMMPS
 
-   kim_property modify instance_id key key_name key_name_key key_name_value
+   kim property modify instance_id key key_name key_name_key key_name_value
 
-The *kim_property modify* command incrementally builds the property instance
-by receiving property definition keys along with associated arguments. Each
+The *kim property modify* command incrementally builds the property instance
+by receiving property definition keys along with associated arguments.  Each
 *key_name* is associated with a map containing one or more key-value pairs (in
 the form of *key_name_key*-*key_name_value* pairs).  For example,
 
 .. code-block:: LAMMPS
 
-   kim_property modify 1 key species source-value Al
-   kim_property modify 1 key mass    source-value 26.98154
-   kim_property modify 1 key mass    source-unit  amu
+   kim property modify 1 key species source-value Al
+   kim property modify 1 key mass    source-value 26.98154
+   kim property modify 1 key mass    source-unit  amu
 
 where the special keyword "key" is followed by a *key_name* ("species" or
 "mass" in the above) and one or more key-value pairs.  These key-value pairs
@@ -1036,7 +1089,7 @@ command line is reached.  Thus, the above could equivalently be written as
 
 .. code-block:: LAMMPS
 
-   kim_property modify 1 key species source-value Al       &
+   kim property modify 1 key species source-value Al       &
                          key mass    source-value 26.98154 &
                          key mass    source-unit  amu
 
@@ -1044,19 +1097,18 @@ As an example of modifying multiple key-value pairs belonging to the map of a
 single property key, the following command modifies the map of the
 "cohesive-potential-energy" property key to contain the key "source-unit" which
 is assigned a value of "eV" and the key "digits" which is assigned a value of
-5:
+5,
 
 .. code-block:: LAMMPS
 
-   kim_property modify 2 key cohesive-potential-energy source-unit eV digits 5
+   kim property modify 2 key cohesive-potential-energy source-unit eV digits 5
 
 .. note::
 
-    The relevant data types of the values in the map are handled
-    automatically based on the specification of the key in the
-    KIM Property Definition.  In the example above,
-    this means that the value "eV" will automatically be interpreted as a string
-    while the value 5 will be interpreted as an integer.
+    The relevant data types of the values in the map are handled automatically
+    based on the specification of the key in the KIM Property Definition.  In
+    the example above, this means that the value "eV" will automatically be
+    interpreted as a string while the value 5 will be interpreted as an integer.
 
 The values contained in maps can either be scalars, as in all of the examples
 above, or arrays depending on which is stipulated in the corresponding Property
@@ -1067,7 +1119,7 @@ dimensionality of the array.
 
 .. note::
 
-   All array indexing used by *kim_property modify* is one-based, i.e. the
+   All array indexing used by *kim property modify* is one-based, i.e. the
    indices are enumerated 1, 2, 3, ...
 
 .. note::
@@ -1088,20 +1140,20 @@ of the "species" property key, we can do so by issuing:
 
 .. code-block:: LAMMPS
 
-   kim_property modify 2 key species source-value 1 Al
-   kim_property modify 2 key species source-value 2 Al
-   kim_property modify 2 key species source-value 3 Al
-   kim_property modify 2 key species source-value 4 Al
+   kim property modify 2 key species source-value 1 Al
+   kim property modify 2 key species source-value 2 Al
+   kim property modify 2 key species source-value 3 Al
+   kim property modify 2 key species source-value 4 Al
 
 .. note::
 
     No declaration of the number of elements in this array was given;
-    *kim_property modify* will automatically handle memory management to allow
+    *kim property modify* will automatically handle memory management to allow
     an arbitrary number of elements to be added to the array.
 
 .. note::
 
-   In the event that *kim_property modify* is used to set the value of an
+   In the event that *kim property modify* is used to set the value of an
    array index without having set the values of all lesser indices, they will
    be assigned default values based on the data type associated with the key in
    the map:
@@ -1124,8 +1176,8 @@ of the "species" property key, we can do so by issuing:
 
    .. code-block:: LAMMPS
 
-      kim_property create 2 cohesive-energy-relation-cubic-crystal
-      kim_property modify 2 key species source-value 4 Al
+      kim property create 2 cohesive-energy-relation-cubic-crystal
+      kim property modify 2 key species source-value 4 Al
 
    will result in the "source-value" key in the map for the property key
    "species" being assigned the array ["", "", "", "Al"].
@@ -1137,12 +1189,12 @@ included).  Thus, the snippet above could equivalently be written:
 
 .. code-block:: LAMMPS
 
-   kim_property modify 2 key species source-value 1:4 Al Al Al Al
+   kim property modify 2 key species source-value 1:4 Al Al Al Al
 
 Calling this command with a non-positive index, e.g.
-``kim_property modify 2 key species source-value 0 Al``, or an incorrect
+``kim property modify 2 key species source-value 0 Al``, or an incorrect
 number of input arguments, e.g.
-``kim_property modify 2 key species source-value 1:4 Al Al``, will result in an
+``kim property modify 2 key species source-value 1:4 Al Al``, will result in an
 error.
 
 As an example of modifying multidimensional arrays, consider the "basis-atoms"
@@ -1153,48 +1205,48 @@ coordinates of atoms in the unit cell of the cubic crystal.  In the case of,
 e.g. a conventional fcc unit cell, the "source-value" key in the map associated
 with this key should be assigned the following value:
 
-.. code-block:: LAMMPS
+.. code-block:: text
 
    [[0.0, 0.0, 0.0],
     [0.5, 0.5, 0.0],
     [0.5, 0.0, 0.5],
     [0.0, 0.5, 0.5]]
 
-While each of the twelve components could be set individually, we can instead set
-each row at a time using colon notation:
+While each of the twelve components could be set individually, we can instead
+set each row at a time using colon notation:
 
 .. code-block:: LAMMPS
 
-   kim_property modify 2 key basis-atom-coordinates source-value 1 1:3 0.0 0.0 0.0
-   kim_property modify 2 key basis-atom-coordinates source-value 2 1:3 0.5 0.5 0.0
-   kim_property modify 2 key basis-atom-coordinates source-value 3 1:3 0.5 0.0 0.5
-   kim_property modify 2 key basis-atom-coordinates source-value 4 1:3 0.0 0.5 0.5
+   kim property modify 2 key basis-atom-coordinates source-value 1 1:3 0.0 0.0 0.0
+   kim property modify 2 key basis-atom-coordinates source-value 2 1:3 0.5 0.5 0.0
+   kim property modify 2 key basis-atom-coordinates source-value 3 1:3 0.5 0.0 0.5
+   kim property modify 2 key basis-atom-coordinates source-value 4 1:3 0.0 0.5 0.5
 
 Where the first index given refers to a row and the second index refers to a
 column.  We could, instead, choose to set each column at a time like so:
 
 .. code-block:: LAMMPS
 
-   kim_property modify 2 key basis-atom-coordinates source-value 1:4 1 0.0 0.5 0.5 0.0 &
+   kim property modify 2 key basis-atom-coordinates source-value 1:4 1 0.0 0.5 0.5 0.0 &
                          key basis-atom-coordinates source-value 1:4 2 0.0 0.5 0.0 0.5 &
                          key basis-atom-coordinates source-value 1:4 3 0.0 0.0 0.5 0.5
 
 .. note::
 
-   Multiple calls of *kim_property modify* made for the same instance ID
+   Multiple calls of *kim property modify* made for the same instance ID
    can be combined into a single invocation, meaning the following are
    both valid:
 
    .. code-block:: LAMMPS
 
-      kim_property modify 2 key basis-atom-coordinates source-value 1 1:3 0.0 0.0 0.0 &
+      kim property modify 2 key basis-atom-coordinates source-value 1 1:3 0.0 0.0 0.0 &
                             key basis-atom-coordinates source-value 2 1:3 0.5 0.5 0.0 &
                             key basis-atom-coordinates source-value 3 1:3 0.5 0.0 0.5 &
                             key basis-atom-coordinates source-value 4 1:3 0.0 0.5 0.5
 
    .. code-block:: LAMMPS
 
-      kim_property modify 2 key short-name source-value 1 fcc                         &
+      kim property modify 2 key short-name source-value 1 fcc                         &
                             key species source-value 1:4 Al Al Al Al                  &
                             key a source-value 1:5 3.9149 4.0000 4.032 4.0817 4.1602  &
                                   source-unit angstrom                                &
@@ -1211,46 +1263,46 @@ column.  We could, instead, choose to set each column at a time like so:
 
    .. code-block:: LAMMPS
 
-      kim_property modify 2 key basis-atom-coordinates 1 1:3 0.0 0.0 0.0
+      kim property modify 2 key basis-atom-coordinates 1 1:3 0.0 0.0 0.0
 
    is valid but
 
    .. code-block:: LAMMPS
 
-      kim_property modify 2 key basis-atom-coordinates 1:2 1:3 0.0 0.0 0.0 0.0 0.0 0.0
+      kim property modify 2 key basis-atom-coordinates 1:2 1:3 0.0 0.0 0.0 0.0 0.0 0.0
 
    is not.
 
 .. note::
 
-   After one sets a value in a map with the *kim_property modify* command,
+   After one sets a value in a map with the *kim property modify* command,
    additional calls will overwrite the previous value.
 
 **Remove**
 
 .. code-block:: LAMMPS
 
-   kim_property remove instance_id key key_name
+   kim property remove instance_id key key_name
 
-The *kim_property remove* command can be used to remove a property key from a
+The *kim property remove* command can be used to remove a property key from a
 property instance.  For example,
 
 .. code-block:: LAMMPS
 
-   kim_property remove 2 key basis-atom-coordinates
+   kim property remove 2 key basis-atom-coordinates
 
 **Destroy**
 
 .. code-block:: LAMMPS
 
-   kim_property destroy instance_id
+   kim property destroy instance_id
 
-The *kim_property destroy* command deletes a previously created property
+The *kim property destroy* command deletes a previously created property
 instance ID.  For example,
 
 .. code-block:: LAMMPS
 
-   kim_property destroy 2
+   kim property destroy 2
 
 .. note::
 
@@ -1259,56 +1311,56 @@ instance ID.  For example,
 
 **Dump**
 
-The *kim_property dump*  command can be used to write the content of all
+The *kim property dump*  command can be used to write the content of all
 currently defined property instances to a file:
 
 .. code-block:: LAMMPS
 
-   kim_property dump file
+   kim property dump file
 
 For example,
 
 .. code-block:: LAMMPS
 
-   kim_property dump results.edn
+   kim property dump results.edn
 
 .. note::
 
-    Issuing the *kim_property dump* command clears all existing property
+    Issuing the *kim property dump* command clears all existing property
     instances from memory.
 
 Citation of OpenKIM IMs
------------------------
+"""""""""""""""""""""""
 
 When publishing results obtained using OpenKIM IMs researchers are requested
 to cite the OpenKIM project :ref:`(Tadmor) <kim-mainpaper>`, KIM API
 :ref:`(Elliott) <kim-api>`, and the specific IM codes used in the simulations,
-in addition to the relevant scientific references for the IM.
-The citation format for an IM is displayed on its page on
-`OpenKIM <https://openkim.org>`_ along with the corresponding BibTex file,
-and is automatically added to the LAMMPS citation reminder.
+in addition to the relevant scientific references for the IM. The citation
+format for an IM is displayed on its page on
+`OpenKIM <https://openkim.org>`_ along with the corresponding BibTex file, and
+is automatically added to the LAMMPS citation reminder.
 
-Citing the IM software (KIM infrastructure and specific PM or SM codes)
-used in the simulation gives credit to the researchers who developed them
-and enables open source efforts like OpenKIM to function.
+Citing the IM software (KIM infrastructure and specific PM or SM codes) used in
+the simulation gives credit to the researchers who developed them and enables
+open source efforts like OpenKIM to function.
 
 Restrictions
 """"""""""""
 
-The set of *kim_commands* is part of the KIM package.  It is only enabled if
-LAMMPS is built with that package. A requirement for the KIM package,
-is the KIM API library that must be downloaded from the
-`OpenKIM website <https://openkim.org/kim-api/>`_ and installed before
-LAMMPS is compiled. When installing LAMMPS from binary, the kim-api package
-is a dependency that is automatically downloaded and installed. The *kim_query*
-command requires the *libcurl* library to be installed.  The *kim_property*
+The *kim* command is part of the KIM package.  It is only enabled if LAMMPS is
+built with that package.  A requirement for the KIM package, is the KIM API
+library that must be downloaded from the
+`OpenKIM website <https://openkim.org/kim-api/>`_ and installed before LAMMPS is
+compiled.  When installing LAMMPS from binary, the kim-api package is a
+dependency that is automatically downloaded and installed.  The *kim query*
+command requires the *libcurl* library to be installed.  The *kim property*
 command requires *Python* 3.6 or later and the *kim-property* python package to
-be installed. See the KIM section of the :doc:`Packages details <Packages_details>`
-for details.
+be installed.  See the KIM section of the
+:doc:`Packages details <Packages_details>` for details.
 
-Furthermore, when using *kim_commands* to run KIM SMs, any packages required
-by the native potential being used or other commands or fixes that it invokes
-must be installed.
+Furthermore, when using *kim* command to run KIM SMs, any packages required by
+the native potential being used or other commands or fixes that it invokes must
+be installed.
 
 Related commands
 """"""""""""""""
diff --git a/doc/src/package.rst b/doc/src/package.rst
index 6a5ff44077..1613ff2fae 100644
--- a/doc/src/package.rst
+++ b/doc/src/package.rst
@@ -18,7 +18,7 @@ Syntax
        *gpu* args = Ngpu keyword value ...
          Ngpu = # of GPUs per node
          zero or more keyword/value pairs may be appended
-         keywords = *neigh* or *newton* or *pair/only* or *binsize* or *split* or *gpuID* or *tpa* or *device* or *blocksize*
+         keywords = *neigh* or *newton* or *pair/only* or *binsize* or *split* or *gpuID* or *tpa* or *blocksize* or *platform* or *device_type* or *ocl_args*
            *neigh* value = *yes* or *no*
              yes = neighbor list build on GPU (default)
              no = neighbor list build on CPU
@@ -32,17 +32,20 @@ Syntax
              size = bin size for neighbor list construction (distance units)
            *split* = fraction
              fraction = fraction of atoms assigned to GPU (default = 1.0)
-           *gpuID* values = first last
-             first = ID of first GPU to be used on each node
-             last = ID of last GPU to be used on each node
-           *tpa* value = Nthreads
-             Nthreads = # of GPU threads used per atom
-           *device* value = device_type or platform_id:device_type or platform_id:custom,val1,val2,val3,..,val13
-             platform_id = numerical OpenCL platform id (default: -1)
-             device_type = *kepler* or *fermi* or *cypress* or *intel* or *phi* or *generic* or *custom*
-             val1,val2,... = custom OpenCL tune parameters (see below for details)
+           *tpa* value = Nlanes
+             Nlanes = # of GPU vector lanes (CUDA threads) used per atom
            *blocksize* value = size
              size = thread block size for pair force computation
+           *omp* value = Nthreads
+             Nthreads = number of OpenMP threads to use on CPU (default = 0)
+           *platform* value = id
+             id = For OpenCL, platform ID for the GPU or accelerator
+           *gpuID* values = id
+             id = ID of first GPU to be used on each node
+           *device_type* value = *intelgpu* or *nvidiagpu* or *amdgpu* or *applegpu* or *generic* or *custom,val1,val2,...*
+             val1,val2,... = custom OpenCL accelerator configuration parameters (see below for details)
+           *ocl_args* value = args
+             args = List of additional OpenCL compiler arguments delimited by colons
        *intel* args = NPhi keyword value ...
          Nphi = # of co-processors per node
          zero or more keyword/value pairs may be appended
@@ -100,7 +103,7 @@ Syntax
              off = use device acceleration (e.g. GPU) for all available styles in the KOKKOS package (default)
              on  = use device acceleration only for pair styles (and host acceleration for others)
        *omp* args = Nthreads keyword value ...
-         Nthread = # of OpenMP threads to associate with each MPI process
+         Nthreads = # of OpenMP threads to associate with each MPI process
          zero or more keyword/value pairs may be appended
          keywords = *neigh*
            *neigh* value = *yes* or *no*
@@ -112,12 +115,10 @@ Examples
 
 .. code-block:: LAMMPS
 
-   package gpu 1
+   package gpu 0
    package gpu 1 split 0.75
    package gpu 2 split -1.0
-   package gpu 1 device kepler
-   package gpu 1 device 2:generic
-   package gpu 1 device custom,32,4,8,256,11,128,256,128,32,64,8,128,128
+   package gpu 0 omp 2 device_type intelgpu
    package kokkos neigh half comm device
    package omp 0 neigh no
    package omp 4
@@ -174,10 +175,18 @@ simulations.
 The *gpu* style invokes settings associated with the use of the GPU
 package.
 
-The *Ngpu* argument sets the number of GPUs per node.  There must be
-at least as many MPI tasks per node as GPUs, as set by the mpirun or
-mpiexec command.  If there are more MPI tasks (per node)
-than GPUs, multiple MPI tasks will share each GPU.
+The *Ngpu* argument sets the number of GPUs per node. If *Ngpu* is 0
+and no other keywords are specified, GPU or accelerator devices are
+auto-selected. In this process, all platforms are searched for
+accelerator devices and GPUs are chosen if available. The device with
+the highest number of compute cores is selected. The number of devices
+is increased to be the number of matching accelerators with the same
+number of compute cores. If there are more devices than MPI tasks,
+the additional devices will be unused. The auto-selection of GPUs/
+accelerator devices and platforms can be restricted by specifying
+a non-zero value for *Ngpu* and / or using the *gpuID*, *platform*,
+and *device_type* keywords as described below. If there are more MPI
+tasks (per node) than GPUs, multiple MPI tasks will share each GPU.
 
 Optional keyword/value pairs can also be specified.  Each has a
 default value as listed below.
@@ -212,18 +221,8 @@ overlapped with all other computations on the CPU.
 
 The *binsize* keyword sets the size of bins used to bin atoms in
 neighbor list builds performed on the GPU, if *neigh* = *yes* is set.
-If *binsize* is set to 0.0 (the default), then bins = the size of the
-pairwise cutoff + neighbor skin distance.  This is 2x larger than the
-LAMMPS default used for neighbor list building on the CPU.  This will
-be close to optimal for the GPU, so you do not normally need to use
-this keyword.  Note that if you use a longer-than-usual pairwise
-cutoff, e.g. to allow for a smaller fraction of KSpace work with a
-:doc:`long-range Coulombic solver <kspace_style>` because the GPU is
-faster at performing pairwise interactions, then it may be optimal to
-make the *binsize* smaller than the default.  For example, with a
-cutoff of 20\*sigma in LJ :doc:`units <units>` and a neighbor skin
-distance of sigma, a *binsize* = 5.25\*sigma can be more efficient than
-the default.
+If *binsize* is set to 0.0 (the default), then the binsize is set
+automatically using heuristics in the GPU package.
 
 The *split* keyword can be used for load balancing force calculations
 between CPU and GPU cores in GPU-enabled pair styles. If 0 < *split* <
@@ -257,63 +256,79 @@ cores would perform force calculations for some fraction of the
 particles at the same time the GPUs performed force calculation for
 the other particles.
 
-The *gpuID* keyword allows selection of which GPUs on each node will
-be used for a simulation.  The *first* and *last* values specify the
-GPU IDs to use (from 0 to Ngpu-1).  By default, first = 0 and last =
-Ngpu-1, so that all GPUs are used, assuming Ngpu is set to the number
-of physical GPUs.  If you only wish to use a subset, set Ngpu to a
-smaller number and first/last to a sub-range of the available GPUs.
+The *gpuID* keyword is used to specify the first ID for the GPU or
+other accelerator that LAMMPS will use. For example, if the ID is
+1 and *Ngpu* is 3, GPUs 1-3 will be used. Device IDs should be
+determined from the output of nvc_get_devices, ocl_get_devices,
+or hip_get_devices
+as provided in the lib/gpu directory. When using OpenCL with
+accelerators that have main memory NUMA, the accelerators can be
+split into smaller virtual accelerators for more efficient use
+with MPI.
 
-The *tpa* keyword sets the number of GPU thread per atom used to
+The *tpa* keyword sets the number of GPU vector lanes per atom used to
 perform force calculations.  With a default value of 1, the number of
-threads will be chosen based on the pair style, however, the value can
+lanes will be chosen based on the pair style, however, the value can
 be set explicitly with this keyword to fine-tune performance.  For
 large cutoffs or with a small number of particles per GPU, increasing
-the value can improve performance. The number of threads per atom must
-be a power of 2 and currently cannot be greater than 32.
-
-The *device* keyword can be used to tune parameters optimized for a
-specific accelerator and platform when using OpenCL. OpenCL supports
-the concept of a **platform**\ , which represents one or more devices that
-share the same driver (e.g. there would be a different platform for
-GPUs from different vendors or for CPU based accelerator support).
-In LAMMPS only one platform can be active at a time and by default
-the first platform with an accelerator is selected. This is equivalent
-to using a platform ID of -1. The platform ID is a number corresponding
-to the output of the ocl_get_devices tool. The platform ID is passed
-to the GPU library, by prefixing the *device* keyword with that number
-separated by a colon. For CUDA, the *device* keyword is ignored.
-Currently, the device tuning support is limited to NVIDIA Kepler, NVIDIA
-Fermi, AMD Cypress, Intel x86_64 CPU, Intel Xeon Phi, or a generic device.
-More devices may be added later.  The default device type can be
-specified when building LAMMPS with the GPU library, via setting a
-variable in the lib/gpu/Makefile that is used.
-
-In addition, a device type *custom* is available, which is followed by
-13 comma separated numbers, which allows to set those tweakable parameters
-from the package command. It can be combined with the (colon separated)
-platform id. The individual settings are:
-
-* MEM_THREADS
-* THREADS_PER_ATOM
-* THREADS_PER_CHARGE
-* BLOCK_PAIR
-* MAX_SHARED_TYPES
-* BLOCK_NBOR_BUILD
-* BLOCK_BIO_PAIR
-* BLOCK_ELLIPSE
-* WARP_SIZE
-* PPPM_BLOCK_1D
-* BLOCK_CELL_2D
-* BLOCK_CELL_ID
-* MAX_BIO_SHARED_TYPES
+the value can improve performance. The number of lanes per atom must
+be a power of 2 and currently cannot be greater than the SIMD width
+for the GPU / accelerator. In the case it exceeds the SIMD width, it
+will automatically be decreased to meet the restriction.
 
 The *blocksize* keyword allows you to tweak the number of threads used
 per thread block. This number should be a multiple of 32 (for GPUs)
 and its maximum depends on the specific GPU hardware. Typical choices
 are 64, 128, or 256. A larger block size increases occupancy of
 individual GPU cores, but reduces the total number of thread blocks,
-thus may lead to load imbalance.
+thus may lead to load imbalance. On modern hardware, the sensitivity
+to the blocksize is typically low.
+
+The *Nthreads* value for the *omp* keyword sets the number of OpenMP
+threads allocated for each MPI task. This setting controls OpenMP
+parallelism only for routines run on the CPUs. For more details on
+setting the number of OpenMP threads, see the discussion of the
+*Nthreads* setting on this doc page for the "package omp" command.
+The meaning of *Nthreads* is exactly the same for the GPU, USER-INTEL,
+and GPU packages.
+
+The *platform* keyword is only used with OpenCL to specify the ID for
+an OpenCL platform. See the output from ocl_get_devices in the lib/gpu
+directory. In LAMMPS only one platform can be active at a time and by
+default (id=-1) the platform is auto-selected to find the GPU with the
+most compute cores. When *Ngpu* or other keywords are specified, the
+auto-selection is appropriately restricted. For example, if *Ngpu* is
+3, only platforms with at least 3 accelerators are considered. Similar
+restrictions can be enforced by the *gpuID* and *device_type* keywords.
+
+The *device_type* keyword can be used for OpenCL to specify the type of
+GPU to use or specify a custom configuration for an accelerator. In most
+cases this selection will be automatic and there is no need to use the
+keyword. The *applegpu* type is not specific to a particular GPU vendor,
+but is separate due to the more restrictive Apple OpenCL implementation.
+For expert users, to specify a custom configuration, the *custom* keyword
+followed by the next parameters can be specified:
+
+CONFIG_ID, SIMD_SIZE, MEM_THREADS, SHUFFLE_AVAIL, FAST_MATH,
+THREADS_PER_ATOM, THREADS_PER_CHARGE, THREADS_PER_THREE, BLOCK_PAIR,
+BLOCK_BIO_PAIR, BLOCK_ELLIPSE, PPPM_BLOCK_1D, BLOCK_NBOR_BUILD,
+BLOCK_CELL_2D, BLOCK_CELL_ID, MAX_SHARED_TYPES, MAX_BIO_SHARED_TYPES,
+PPPM_MAX_SPLINE.
+
+CONFIG_ID can be 0. SHUFFLE_AVAIL in {0,1} indicates that inline-PTX
+(NVIDIA) or OpenCL extensions (Intel) should be used for horizontal
+vector operations. FAST_MATH in {0,1} indicates that OpenCL fast math
+optimizations are used during the build and hardware-accelerated
+transcendental functions are used when available. THREADS_PER_* give the
+default *tpa* values for ellipsoidal models, styles using charge, and
+any other styles. The BLOCK_* parameters specify the block sizes for
+various kernel calls and the MAX_*SHARED*_ parameters are used to
+determine the amount of local shared memory to use for storing model
+parameters.
+
+For OpenCL, the routines are compiled at runtime for the specified GPU
+or accelerator architecture. The *ocl_args* keyword can be used to
+specify additional flags for the runtime build.
 
 ----------
 
@@ -331,44 +346,13 @@ built with co-processor support.
 Optional keyword/value pairs can also be specified.  Each has a
 default value as listed below.
 
-The *omp* keyword determines the number of OpenMP threads allocated
-for each MPI task when any portion of the interactions computed by a
-USER-INTEL pair style are run on the CPU.  This can be the case even
-if LAMMPS was built with co-processor support; see the *balance*
-keyword discussion below.  If you are running with less MPI tasks/node
-than there are CPUs, it can be advantageous to use OpenMP threading on
-the CPUs.
-
-.. note::
-
-   The *omp* keyword has nothing to do with co-processor threads on
-   the Xeon Phi; see the *tpc* and *tptask* keywords below for a
-   discussion of co-processor threads.
-
-The *Nthread* value for the *omp* keyword sets the number of OpenMP
-threads allocated for each MPI task.  Setting *Nthread* = 0 (the
-default) instructs LAMMPS to use whatever value is the default for the
-given OpenMP environment. This is usually determined via the
-*OMP_NUM_THREADS* environment variable or the compiler runtime, which
-is usually a value of 1.
-
-For more details, including examples of how to set the OMP_NUM_THREADS
-environment variable, see the discussion of the *Nthreads* setting on
-this doc page for the "package omp" command.  Nthreads is a required
-argument for the USER-OMP package.  Its meaning is exactly the same
-for the USER-INTEL package.
-
-.. note::
-
-   If you build LAMMPS with both the USER-INTEL and USER-OMP
-   packages, be aware that both packages allow setting of the *Nthreads*
-   value via their package commands, but there is only a single global
-   *Nthreads* value used by OpenMP.  Thus if both package commands are
-   invoked, you should insure the two values are consistent.  If they are
-   not, the last one invoked will take precedence, for both packages.
-   Also note that if the :doc:`-sf hybrid intel omp command-line switch <Run_options>` is used, it invokes a "package intel"
-   command, followed by a "package omp" command, both with a setting of
-   *Nthreads* = 0.
+The *Nthreads* value for the *omp* keyword sets the number of OpenMP
+threads allocated for each MPI task. This setting controls OpenMP
+parallelism only for routines run on the CPUs. For more details on
+setting the number of OpenMP threads, see the discussion of the
+*Nthreads* setting on this doc page for the "package omp" command.
+The meaning of *Nthreads* is exactly the same for the GPU, USER-INTEL,
+and GPU packages.
 
 The *mode* keyword determines the precision mode to use for
 computing pair style forces, either on the CPU or on the co-processor,
@@ -574,7 +558,7 @@ result in better performance for certain configurations and system sizes.
 The *omp* style invokes settings associated with the use of the
 USER-OMP package.
 
-The *Nthread* argument sets the number of OpenMP threads allocated for
+The *Nthreads* argument sets the number of OpenMP threads allocated for
 each MPI task.  For example, if your system has nodes with dual
 quad-core processors, it has a total of 8 cores per node.  You could
 use two MPI tasks per node (e.g. using the -ppn option of the mpirun
@@ -583,7 +567,7 @@ This would use all 8 cores on each node.  Note that the product of MPI
 tasks \* threads/task should not exceed the physical number of cores
 (on a node), otherwise performance will suffer.
 
-Setting *Nthread* = 0 instructs LAMMPS to use whatever value is the
+Setting *Nthreads* = 0 instructs LAMMPS to use whatever value is the
 default for the given OpenMP environment. This is usually determined
 via the *OMP_NUM_THREADS* environment variable or the compiler
 runtime.  Note that in most cases the default for OpenMP capable
@@ -614,6 +598,24 @@ input.  Not all features of LAMMPS support OpenMP threading via the
 USER-OMP package and the parallel efficiency can be very different,
 too.
 
+.. note::
+
+   If you build LAMMPS with the GPU, USER-INTEL, and / or USER-OMP
+   packages, be aware these packages all allow setting of the *Nthreads*
+   value via their package commands, but there is only a single global
+   *Nthreads* value used by OpenMP.  Thus if multiple package commands are
+   invoked, you should insure the values are consistent.  If they are
+   not, the last one invoked will take precedence, for all packages.
+   Also note that if the :doc:`-sf hybrid intel omp command-line switch <Run_options>` is used, it invokes a "package intel" command, followed by a
+   "package omp" command, both with a setting of *Nthreads* = 0. Likewise
+   for a hybrid suffix for gpu and omp. Note that KOKKOS also supports
+   setting the number of OpenMP threads from the command line using the
+   "-k on" :doc:`command-line switch <Run_options>`. The default for
+   KOKKOS is 1 thread per MPI task, so any other number of threads should
+   be explicitly set using the "-k on" command-line switch (and this
+   setting should be consistent with settings from any other packages
+   used).
+
 Optional keyword/value pairs can also be specified.  Each has a
 default value as listed below.
 
@@ -658,9 +660,9 @@ Related commands
 Default
 """""""
 
-For the GPU package, the default is Ngpu = 1 and the option defaults
+For the GPU package, the default is Ngpu = 0 and the option defaults
 are neigh = yes, newton = off, binsize = 0.0, split = 1.0, gpuID = 0
-to Ngpu-1, tpa = 1, and device = not used.  These settings are made
+to Ngpu-1, tpa = 1, omp = 0, and platform=-1.  These settings are made
 automatically if the "-sf gpu" :doc:`command-line switch <Run_options>`
 is used.  If it is not used, you must invoke the package gpu command
 in your input script or via the "-pk gpu" :doc:`command-line switch <Run_options>`.
diff --git a/doc/src/pair_adp.rst b/doc/src/pair_adp.rst
index 5eec0004bf..abc8cb3c4c 100644
--- a/doc/src/pair_adp.rst
+++ b/doc/src/pair_adp.rst
@@ -59,7 +59,7 @@ command to specify them.
 * The OpenKIM Project at
   `https://openkim.org/browse/models/by-type <https://openkim.org/browse/models/by-type>`_
   provides ADP potentials that can be used directly in LAMMPS with the
-  :doc:`kim_commands <kim_commands>` interface.
+  :doc:`kim command <kim_commands>` interface.
 
 ----------
 
diff --git a/doc/src/pair_charmm.rst b/doc/src/pair_charmm.rst
index 6d81266a35..b3d2a2b878 100644
--- a/doc/src/pair_charmm.rst
+++ b/doc/src/pair_charmm.rst
@@ -1,4 +1,5 @@
 .. index:: pair_style lj/charmm/coul/charmm
+.. index:: pair_style lj/charmm/coul/charmm/gpu
 .. index:: pair_style lj/charmm/coul/charmm/intel
 .. index:: pair_style lj/charmm/coul/charmm/kk
 .. index:: pair_style lj/charmm/coul/charmm/omp
@@ -19,7 +20,7 @@
 pair_style lj/charmm/coul/charmm command
 ========================================
 
-Accelerator Variants: *lj/charmm/coul/charmm/intel*, *lj/charmm/coul/charmm/kk*, *lj/charmm/coul/charmm/omp*
+Accelerator Variants: *lj/charmm/coul/charmm/gpu*, *lj/charmm/coul/charmm/intel*, *lj/charmm/coul/charmm/kk*, *lj/charmm/coul/charmm/omp*
 
 pair_style lj/charmm/coul/charmm/implicit command
 =================================================
diff --git a/doc/src/pair_dpd.rst b/doc/src/pair_dpd.rst
index d1d84407c4..62cf94786d 100644
--- a/doc/src/pair_dpd.rst
+++ b/doc/src/pair_dpd.rst
@@ -150,7 +150,7 @@ shifted to be 0.0 at the cutoff distance Rc.
 The :doc:`pair_modify <pair_modify>` table option is not relevant
 for these pair styles.
 
-These pair style do not support the :doc:`pair_modify <pair_modify>`
+These pair styles do not support the :doc:`pair_modify <pair_modify>`
 tail option for adding long-range tail corrections to energy and
 pressure.
 
diff --git a/doc/src/pair_eam.rst b/doc/src/pair_eam.rst
index 8ca23773ec..a8b67e7f41 100644
--- a/doc/src/pair_eam.rst
+++ b/doc/src/pair_eam.rst
@@ -141,7 +141,7 @@ interatomic potentials and file formats.
 The OpenKIM Project at
 `https://openkim.org/browse/models/by-type <https://openkim.org/browse/models/by-type>`_
 provides EAM potentials that can be used directly in LAMMPS with the
-:doc:`kim_commands <kim_commands>` interface.
+:doc:`kim command <kim_commands>` interface.
 
 ----------
 
diff --git a/doc/src/pair_fep_soft.rst b/doc/src/pair_fep_soft.rst
index 109ddfdf21..1bb50fad1f 100644
--- a/doc/src/pair_fep_soft.rst
+++ b/doc/src/pair_fep_soft.rst
@@ -363,7 +363,7 @@ Mixing, shift, table, tail correction, restart, rRESPA info
 
 The different versions of the *lj/cut/soft* pair styles support mixing.  For
 atom type pairs I,J and I != J, the :math:`\epsilon` and :math:`\sigma`
-coefficients and cutoff distance for these pair style can be mixed.  The default
+coefficients and cutoff distance for these pair styles can be mixed.  The default
 mix value is *geometric* for 12-6 styles.
 
 The mixing rule for epsilon and sigma for *lj/class2/soft* 9-6 potentials is to
diff --git a/doc/src/pair_gayberne.rst b/doc/src/pair_gayberne.rst
index 19597b9018..448f3a26de 100644
--- a/doc/src/pair_gayberne.rst
+++ b/doc/src/pair_gayberne.rst
@@ -188,7 +188,7 @@ Restrictions
 The *gayberne* style is part of the ASPHERE package.  It is only
 enabled if LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` doc page for more info.
 
-These pair style require that atoms store torque and a quaternion to
+These pair styles require that atoms store torque and a quaternion to
 represent their orientation, as defined by the
 :doc:`atom_style <atom_style>`.  It also require they store a per-type
 :doc:`shape <set>`.  The particles cannot store a per-particle
diff --git a/doc/src/pair_gran.rst b/doc/src/pair_gran.rst
index d3f87839e8..fbcacb5c76 100644
--- a/doc/src/pair_gran.rst
+++ b/doc/src/pair_gran.rst
@@ -26,7 +26,7 @@ Syntax
 
 .. code-block:: LAMMPS
 
-   pair_style style Kn Kt gamma_n gamma_t xmu dampflag
+   pair_style style Kn Kt gamma_n gamma_t xmu dampflag keyword
 
 * style = *gran/hooke* or *gran/hooke/history* or *gran/hertz/history*
 * Kn = elastic constant for normal particle repulsion (force/distance units or pressure units - see discussion below)
@@ -36,6 +36,13 @@ Syntax
 * xmu = static yield criterion (unitless value between 0.0 and 1.0e4)
 * dampflag = 0 or 1 if tangential damping force is excluded or included
 
+* keyword = *limit_damping*
+
+  .. parsed-literal::
+
+      *limit_damping* value = none
+         limit damping to prevent attractive interaction
+
 .. note::
 
    Versions of LAMMPS before 9Jan09 had different style names for
@@ -54,6 +61,8 @@ Examples
 
    pair_style gran/hooke/history 200000.0 NULL 50.0 NULL 0.5 1
    pair_style gran/hooke 200000.0 70000.0 50.0 30.0 0.5 0
+   pair_style gran/hooke 200000.0 70000.0 50.0 30.0 0.5 0 limit_damping
+
 
 Description
 """""""""""
@@ -208,6 +217,12 @@ potential is used as a sub-style of :doc:`pair_style hybrid <pair_hybrid>`, then
 pair_coeff command to determine which atoms interact via a granular
 potential.
 
+If two particles are moving away from each other while in contact, there
+is a possibility that the particles could experience an effective attractive
+force due to damping. If the *limit_damping* keyword is used, this option
+will zero out the normal component of the force if there is an effective
+attractive force.
+
 ----------
 
 .. include:: accel_styles.rst
diff --git a/doc/src/pair_granular.rst b/doc/src/pair_granular.rst
index 80663b7d49..432fd29584 100644
--- a/doc/src/pair_granular.rst
+++ b/doc/src/pair_granular.rst
@@ -24,7 +24,7 @@ Examples
    pair_coeff * * hooke 1000.0 50.0 tangential linear_history 500.0 1.0 0.4 damping mass_velocity
 
    pair_style granular
-   pair_coeff * * hertz 1000.0 50.0 tangential mindlin 1000.0 1.0 0.4
+   pair_coeff * * hertz 1000.0 50.0 tangential mindlin 1000.0 1.0 0.4 limit_damping
 
    pair_style granular
    pair_coeff * * hertz/material 1e8 0.3 0.3 tangential mindlin_rescale NULL 1.0 0.4 damping tsuji
@@ -623,6 +623,14 @@ Finally, the twisting torque on each particle is given by:
 
 ----------
 
+If two particles are moving away from each other while in contact, there
+is a possibility that the particles could experience an effective attractive
+force due to damping. If the optional *limit_damping* keyword is used, this option
+will zero out the normal component of the force if there is an effective
+attractive force. This keyword cannot be used with the JKR or DMT models.
+
+----------
+
 The *granular* pair style can reproduce the behavior of the
 *pair gran/\** styles with the appropriate settings (some very
 minor differences can be expected due to corrections in
@@ -657,6 +665,12 @@ then LAMMPS will use that cutoff for the specified atom type
 combination, and automatically set pairwise cutoffs for the remaining
 atom types.
 
+If two particles are moving away from each other while in contact, there
+is a possibility that the particles could experience an effective attractive
+force due to damping. If the *limit_damping* keyword is used, this option
+will zero out the normal component of the force if there is an effective
+attractive force. This keyword cannot be used with the JKR or DMT models.
+
 ----------
 
 .. include:: accel_styles.rst
diff --git a/doc/src/pair_kim.rst b/doc/src/pair_kim.rst
index 46855b5d9c..551a0bc46e 100644
--- a/doc/src/pair_kim.rst
+++ b/doc/src/pair_kim.rst
@@ -23,29 +23,30 @@ Examples
 Description
 """""""""""
 
-This pair style is a wrapper on the `Open Knowledgebase of Interatomic Models (OpenKIM) <https://openkim.org>`_ repository of interatomic
-potentials to enable their use in LAMMPS scripts.
+This pair style is a wrapper on the
+`Open Knowledgebase of Interatomic Models (OpenKIM) <https://openkim.org>`_
+repository of interatomic potentials to enable their use in LAMMPS scripts.
 
 The preferred interface for using interatomic models archived in
-OpenKIM is the :doc:`kim_commands interface <kim_commands>`. That
+OpenKIM is the :doc:`kim command <kim_commands>` interface. That
 interface supports both "KIM Portable Models" (PMs) that conform to the
 KIM API Portable Model Interface (PMI) and can be used by any
 simulation code that conforms to the KIM API/PMI, and
-"KIM Simulator Models" that are natively implemented within a single
+"KIM Simulator Models" (SMs) that are natively implemented within a single
 simulation code (like LAMMPS) and can only be used with it.
 The *pair_style kim* command is limited to KIM PMs. It is
-used by the :doc:`kim_commands interface <kim_commands>` as needed.
+used by the :doc:`kim command <kim_commands>` interface as needed.
 
 .. note::
 
-   Since *pair_style kim* is called by *kim_interactions* as needed,
-   is not recommended to be directly used in input scripts.
+   Since *pair_style kim* is called by *kim interactions* as needed,
+   it is not recommended to be directly used in input scripts.
 
 ----------
 
 The argument *model* is the name of the KIM PM.
 For potentials archived in OpenKIM
-this is the extended KIM ID (see :doc:`kim_commands <kim_commands>`
+this is the extended KIM ID (see :doc:`kim command <kim_commands>`
 for details). LAMMPS can invoke any KIM PM, however there can
 be incompatibilities (for example due to unit matching issues).
 In the event of an incompatibility, the code will terminate with
@@ -106,7 +107,7 @@ Restrictions
 """"""""""""
 
 This pair style is part of the KIM package. See details on
-restrictions in :doc:`kim_commands <kim_commands>`.
+restrictions in :doc:`kim command <kim_commands>`.
 
 This current version of pair_style kim is compatible with the
 kim-api package version 2.0.0 and higher.
@@ -114,7 +115,7 @@ kim-api package version 2.0.0 and higher.
 Related commands
 """"""""""""""""
 
-:doc:`pair_coeff <pair_coeff>`, :doc:`kim_commands <kim_commands>`
+:doc:`pair_coeff <pair_coeff>`, :doc:`kim command <kim_commands>`
 
 Default
 """""""
diff --git a/doc/src/pair_lj_relres.rst b/doc/src/pair_lj_relres.rst
new file mode 100644
index 0000000000..20a705d876
--- /dev/null
+++ b/doc/src/pair_lj_relres.rst
@@ -0,0 +1,291 @@
+.. index:: pair_style lj/relres
+.. index:: pair_style lj/relres/omp
+
+pair_style lj/relres command
+============================
+
+Accelerator Variants: *lj/relres/omp*
+
+Syntax
+""""""
+
+.. code-block:: LAMMPS
+
+   pair_style lj/relres Rsi Rso Rci Rco
+
+* Rsi = inner switching cutoff between the fine-grained and coarse-grained potentials (distance units)
+* Rso = outer switching cutoff between the fine-grained and coarse-grained potentials (distance units)
+* Rci = inner cutoff beyond which the force smoothing for all interactions is applied (distance units)
+* Rco = outer cutoff for all interactions (distance units)
+
+Examples
+""""""""
+
+.. code-block:: LAMMPS
+
+   pair_style lj/relres 4.0 5.0 8.0 10.0
+   pair_coeff 1 1 0.5 1.0 1.5 1.1
+   pair_coeff 2 2 0.5 1.0 0.0 0.0 3.0 3.5 6.0 7.0
+
+Description
+"""""""""""
+
+Pair style *lj/relres* computes a LJ interaction using the Relative
+Resolution (RelRes) framework which applies a fine-grained (FG)
+potential between near neighbors and a coarse-grained (CG) potential
+between far neighbors :ref:`(Chaimovich1) <Chaimovich1>`. This approach
+can improve the computational efficiency by almost an order of
+magnitude, while maintaining the correct static and dynamic behavior of
+a reference system :ref:`(Chaimovich2) <Chaimovich2>`.
+
+.. math::
+
+   E = \left\{\begin{array}{lr}
+        4 \epsilon^{\scriptscriptstyle FG} \left[ \left(\frac{\sigma^{FG}}{r}\right)^{12} - \left(\frac{\sigma^{FG}}{r}\right)^6 \right]-\Gamma_{si}, & \quad\mathrm{if}\quad  r< r_{si}, \\
+        \sum_{m=0}^{4} \gamma_{sm}\left(r-r_{si}\right)^m-\Gamma_{so} ,   & \quad\mathrm{if}\quad  r_{si}\leq r< r_{so}, \\
+        4 \epsilon^{\scriptscriptstyle CG} \left[ \left(\frac{\sigma^{CG}}{r}\right)^{12} -     \left(\frac{\sigma^{CG}}{r}\right)^6 \right]-\Gamma_c, &  \quad\mathrm{if}\quad  r_{so}\leq r<r_{ci}, \\
+        \sum_{m=0}^{4} \gamma_{cm}\left(r-r_{ci}\right)^m -\Gamma_c, & \quad\mathrm{if}\quad  r_{ci}\leq r< r_{co}, \\
+        0, & \quad\mathrm{if}\quad  r\geq r_{co}.\end{array}\right.
+
+The FG parameters of the LJ potential (:math:`\epsilon^{FG}` and
+:math:`\sigma^{FG}`) are applied up to the inner switching cutoff,
+:math:`r_{si}`, while the CG parameters of the LJ potential
+(:math:`\epsilon^{CG}` and :math:`\sigma^{CG}`) are applied beyond the
+outer switching cutoff, :math:`r_{so}`. Between :math:`r_{si}` and
+:math:`r_{so}` a polynomial smoothing function is applied so that the
+force and its derivative are continuous between the FG and CG
+potentials.  An analogous smoothing function is applied between the
+inner and outer cutoffs (:math:`r_{ci}` and :math:`r_{co}`).
+The offsets :math:`\Gamma_{si}`, :math:`\Gamma_{so}` and
+:math:`\Gamma_{c}` ensure the continuity of the energy over the entire
+domain.  The corresponding polynomial coefficients :math:`\gamma_{sm}`
+and :math:`\gamma_{cm}`, as well as the offsets are automatically
+computed by LAMMPS.
+
+.. note::
+
+   Energy and force resulting from this methodology can be plotted via the
+   :doc:`pair_write <pair_write>` command.
+
+The following coefficients must be defined for each pair of atom types
+via the :doc:`pair_coeff <pair_coeff>` command as in the examples above,
+or in the data file or restart files read by the :doc:`read_data
+<read_data>` or :doc:`read_restart <read_restart>` commands, or by
+mixing as will be described below:
+
+* :math:`\epsilon^{FG}` (energy units)
+* :math:`\sigma^{FG}` (distance units)
+* :math:`\epsilon^{CG}` (energy units)
+* :math:`\sigma^{CG}` (distance units)
+
+Additional parameters can be defined to specify different
+:math:`r_{si}`, :math:`r_{so}`, :math:`r_{ci}`, :math:`r_{co}` for
+a particular set of atom types:
+
+* :math:`r_{si}` (distance units)
+* :math:`r_{so}` (distance units)
+* :math:`r_{ci}` (distance units)
+* :math:`r_{co}` (distance units)
+
+These parameters are optional, and they are used to override the global
+cutoffs as defined in the pair_style command.  If not specified, the
+global values for :math:`r_{si}`, :math:`r_{so}`, :math:`r_{ci}`, and
+:math:`r_{co}` are used.  If this override option is employed, all four
+arguments must be specified.
+
+----------
+
+Here are some guidelines for using the pair_style *lj/relres* command.
+
+In general, RelRes focuses on the speedup of pairwise interactions between
+all LJ sites. Importantly, it works with any settings and flags (e.g.,
+:doc:`special_bonds <special_bonds>` settings and :doc:`newton <newton>`
+flags) that can be used in a molecular simulation with the
+conventional LJ potential. In particular, all intramolecular topology
+with its energetics (i.e., bonds, angles, etc.) remains unaltered.
+
+At the most basic level in the RelRes framework, all sites are mapped into
+clusters. Each cluster is just a collection of sites bonded together (the
+bonds themselves are not part of the cluster). In general, a molecule may
+be comprised of several clusters, and preferably, no two sites in a cluster
+are separated by more than two bonds. There are two categories of sites in
+RelRes: "hybrid" sites embody both FG and CG models, while "ordinary" sites
+embody just FG characteristics with no CG features. A given cluster has
+a single hybrid site (typically its central site) and several ordinary sites
+(typically its peripheral sites). Notice that while clusters are necessary
+for the RelRes parameterization (discussed below), they are not actually
+defined in LAMMPS. Besides, the total number of sites in the cluster are
+called the "mapping ratio", and this substantially impacts the computational
+efficiency of RelRes: For a mapping ratio of 3, the efficiency factor is
+around 4, and for a mapping ratio of 5, the efficiency factor is around 5
+:ref:`(Chaimovich2) <Chaimovich2>`.
+
+The flexibility of LAMMPS allows placing any values for the LJ
+parameters in the input script. However, here are the optimal
+recommendations for the RelRes parameters, which yield the correct
+structural and thermal behavior in a system of interest
+:ref:`(Chaimovich1) <Chaimovich1>`.  One must first assign a complete set of
+parameters for the FG interactions that are applicable to all atom types.
+Regarding the parameters for the CG interactions, the rules rely on the
+site category (if it is a hybrid or an ordinary site). For atom types of
+ordinary sites, :math:`\epsilon^{CG}` must be set to 0 (zero) while the
+specific value of :math:`\sigma^{CG}` is irrelevant. For atom types of
+hybrid sites, the CG parameters should be generally calculated using the
+following equations:
+
+.. math::
+
+   \sigma_I^{CG}=\frac{\left((\sum_{\alpha\in A}\sqrt{\epsilon_\alpha^{FG}\left(\sigma_\alpha^{FG}\right)^{12}}\right)^{1/2}}{\left((\sum_{\alpha\in A}\sqrt{\epsilon_\alpha^{FG}\left(\sigma_\alpha^{FG}\right)^6}\right)^{1/3}}
+   \quad\mathrm{and}\quad
+   \epsilon_I^{CG}=\frac{\left((\sum_{\alpha\in A}\sqrt{\epsilon_\alpha^{FG}\left(\sigma_\alpha^{FG}\right)^6}\right)^4}{\left((\sum_{\alpha\in A}\sqrt{\epsilon_\alpha^{FG}\left(\sigma_\alpha^{FG}\right)^{12}}\right)^2}
+
+where :math:`I` is an atom type of a hybrid site of a particular cluster
+:math:`A`, and corresponding with this cluster, the summation proceeds over
+all of its sites :math:`\alpha`.  These equations are derived from the
+monopole term in the underlying Taylor series, and they are indeed relevant
+only if geometric mixing is applicable for the FG model; if this is not the
+case, Ref. :ref:`(Chaimovich2) <Chaimovich2>` discusses the alternative
+formula, and in such a situation, the pair_coeff command should be explicitly
+used for all combinations of atom types :math:`I\;!=J`.
+
+The switching distance (the midpoint between inner and outer switching
+cutoffs) is another crucial factor in RelRes: decreasing it improves the
+computational efficiency, yet if it is too small, the molecular simulations
+may not capture the system behavior correctly.  As a rule of thumb,
+the switching distance should be approximately :math:`\,\sim\! 1.5\sigma`
+:ref:`(Chaimovich1) <Chaimovich1>`; recommendations can be found in
+Ref. :ref:`(Chaimovich2) <Chaimovich2>`.
+Regarding the switching smoothing zone, :math:`\,\sim\!0.1\sigma` is
+recommended; if desired, smoothing can be eliminated by setting
+the inner switching cutoff, :math:`r_{si}`, equal to the outer
+switching cutoff, :math:`r_{so}` (the same is true for the other cutoffs
+:math:`r_{ci}` and :math:`r_{co}`).
+
+----------
+
+As an example, imagine that in your system, a molecule is comprised just
+of one cluster such that one atom type (#1) is associated with
+its hybrid site, and another atom type (#2) is associated with its ordinary
+sites (in total, there are 2 atom types). If geometric mixing is applicable,
+the following commands should be used:
+
+.. code-block:: LAMMPS
+
+   pair_style lj/relres Rsi Rso Rci Rco
+   pair_coeff 1 1 epsilon_FG1 sigma_FG1 epsilon_CG1 sigma_CG1
+   pair_coeff 2 2 epsilon_FG2 sigma_FG2 0.0         0.0
+   pair_modify shift yes
+
+In a more complex situation, there may be two distinct clusters in a system
+(these two clusters may be on same molecule or on different molecules),
+each with its own switching cutoffs.  If there are still two atom types
+in each cluster as in the earlier example, the commands should be:
+
+.. code-block:: LAMMPS
+
+   pair_style lj/relres Rsi Rso Rci Rco
+   pair_coeff 1 1 epsilon_FG1 sigma_FG1 epsilon_CG1 sigma_CG1 Rsi1 Rso1 Rci Rco
+   pair_coeff 2 2 epsilon_FG2 sigma_FG2 0.0         0.0       Rsi1 Rso1 Rci Rco
+   pair_coeff 3 3 epsilon_FG3 sigma_FG3 epsilon_CG3 sigma_CG3
+   pair_coeff 4 4 epsilon_FG4 sigma_FG4 0.0         0.0
+   pair_modify shift yes
+
+In this example, the switching cutoffs for the first cluster (atom types 1
+and 2) is defined explicitly in the pair_coeff command which overrides the
+global values, while the second cluster (atom types 3 and 4) uses the global
+definition from the pair_style command. The emphasis here is that the atom
+types that belong to a specific cluster should have the same switching/cutoff
+arguments.
+
+In the case that geometric mixing is not applicable, for simulating the
+system from the previous example, we recommend using the following commands:
+
+.. code-block:: LAMMPS
+
+   pair_style lj/relres Rsi Rso Rci Rco
+   pair_coeff 1 1 epsilon_FG1  sigma_FG1  epsilon_CG1  sigma_CG1  Rsi1  Rso1  Rci Rco
+   pair_coeff 1 2 epsilon_FG12 sigma_FG12 0.0          0.0        Rsi1  Rso1  Rci Rco
+   pair_coeff 1 3 epsilon_FG13 sigma_FG13 epsilon_CG13 sigma_CG13 Rsi13 Rso13 Rci Rco
+   pair_coeff 1 4 epsilon_FG14 sigma_FG14 0.0          0.0        Rsi13 Rso13 Rci Rco
+   pair_coeff 2 2 epsilon_FG2  sigma_FG2  0.0          0.0        Rsi1  Rso1  Rci Rco
+   pair_coeff 2 3 epsilon_FG23 sigma_FG23 0.0          0.0        Rsi13 Rso13 Rci Rco
+   pair_coeff 2 4 epsilon_FG24 sigma_FG24 0.0          0.0        Rsi13 Rso13 Rci Rco
+   pair_coeff 3 3 epsilon_FG3  sigma_FG3  epsilon_CG3  sigma_CG3
+   pair_coeff 3 4 epsilon_FG34 sigma_FG34 0.0          0.0
+   pair_coeff 4 4 epsilon_FG4  sigma_FG4  0.0          0.0
+   pair_modify shift yes
+
+Notice that the CG parameters are mixed only for interactions between atom
+types associated with hybrid sites, and that the cutoffs are
+mixed on the cluster basis.
+
+More examples can be found in the *examples/relres* folder.
+
+----------
+
+.. include:: accel_styles.rst
+
+----------
+
+Mixing, shift, table, tail correction, restart, rRESPA info
+"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
+
+For atom type pairs :math:`I,\:J` with :math:`I\;!=J`, the
+:math:`\epsilon^{FG}`, :math:`\sigma^{FG}`, :math:`\epsilon^{CG}`,
+:math:`\sigma^{CG}`, :math:`r_{si}`, :math:`r_{so}`, :math:`r_{ci}`,
+and :math:`r_{co}` parameters for this pair style can be mixed, if
+not defined explicitly. All parameters are mixed according to the
+pair_modify mix option.  The default mix value is *geometric*\ ,
+and it is recommended to use with this *lj/relres* style.  See the
+"pair_modify" command for details.
+
+This pair style supports the :doc:`pair_modify <pair_modify>` shift
+option for the energy of the pair interaction. It is recommended to set
+this option to *yes*\ .  Otherwise, the offset :math:`\Gamma_{c}`
+is set to zero. Constants :math:`\Gamma_{si}` and :math:`\Gamma_{so}` are
+not impacted by this option.
+
+The :doc:`pair_modify <pair_modify>` table option is not relevant
+for this pair style.
+
+This pair style does not support the :doc:`pair_modify <pair_modify>`
+tail option for adding long-range tail corrections to energy and
+pressure, since the energy of the pair interaction is smoothed to 0.0
+at the cutoff.
+
+This pair style writes its information to :doc:`binary restart files
+<restart>`, so pair_style and pair_coeff commands do not need to be
+specified in an input script that reads a restart file.
+
+This pair style can only be used via the *pair* keyword of the
+:doc:`run_style respa <run_style>` command.  It does not support the
+*inner*\ , *middle*\ , *outer* keywords.
+
+----------
+
+Restrictions
+""""""""""""
+none
+
+Related commands
+""""""""""""""""
+
+:doc:`pair_coeff <pair_coeff>`
+
+Default
+"""""""
+
+none
+
+----------
+
+.. _Chaimovich1:
+
+**(Chaimovich1)** A. Chaimovich, C. Peter and K. Kremer, J. Chem. Phys. 143,
+243107 (2015).
+
+.. _Chaimovich2:
+
+**(Chaimovich2)** M. Chaimovich and A. Chaimovich, J. Chem. Theory Comput. 17,
+1045-1059 (2021).
+
diff --git a/doc/src/pair_lj_switch3_coulgauss_long.rst b/doc/src/pair_lj_switch3_coulgauss_long.rst
index f791b9836b..6b918c1071 100644
--- a/doc/src/pair_lj_switch3_coulgauss_long.rst
+++ b/doc/src/pair_lj_switch3_coulgauss_long.rst
@@ -1,8 +1,12 @@
 .. index:: pair_style lj/switch3/coulgauss/long
+.. index:: pair_style mm3/switch3/coulgauss/long
 
 pair_style lj/switch3/coulgauss/long command
 ============================================
 
+pair_style mm3/switch3/coulgauss/long command
+=============================================
+
 Syntax
 """"""
 
@@ -10,7 +14,7 @@ Syntax
 
    pair_style style args
 
-* style = *lj/switch3/coulgauss/long*
+* style = *lj/switch3/coulgauss/long* or *mm3/switch3/coulgauss/long*
 * args = list of arguments for a particular style
 
 .. parsed-literal::
@@ -20,6 +24,11 @@ Syntax
        cutoff2 = global cutoff for Coulombic (optional) (distance units)
        width  = width parameter of the smoothing function (distance units)
 
+     *mm3/switch3/coulgauss/long* args = cutoff (cutoff2) width
+       cutoff  = global cutoff for MM3 (and Coulombic if only 1 arg) (distance units)
+       cutoff2 = global cutoff for Coulombic (optional) (distance units)
+       width  = width parameter of the smoothing function (distance units)
+
 Examples
 """"""""
 
@@ -31,6 +40,12 @@ Examples
    pair_style lj/switch3/coulgauss/long   12.0 10.0 3.0
    pair_coeff 1  0.2 2.5 1.2
 
+   pair_style mm3/switch3/coulgauss/long    12.0 3.0
+   pair_coeff 1  0.2 2.5 1.2
+
+   pair_style mm3/switch3/coulgauss/long   12.0 10.0 3.0
+   pair_coeff 1  0.2 2.5 1.2
+
 Description
 """""""""""
 
@@ -41,8 +56,17 @@ vdW potential
 
    E = 4\epsilon \left[ \left(\frac{\sigma}{r}\right)^{12}-\left(\frac{\sigma}{r}\right)^{6} \right]
 
-, which goes smoothly to zero at the cutoff r_c as defined
-by the switching function
+The *mm3/switch3/coulgauss/long* style evaluates the MM3
+vdW potential :ref:`(Allinger) <mm3-allinger1989>`
+
+.. math::
+
+   E & = \epsilon_{ij} \left[ -2.25 \left(\frac{r_{v,ij}}{r_{ij}}\right)^6 + 1.84(10)^5 \exp\left[-12.0 r_{ij}/r_{v,ij}\right] \right] S_3(r_{ij}) \\
+   r_{v,ij} & =  r_{v,i} + r_{v,j} \\
+   \epsilon_{ij} & = \sqrt{\epsilon_i \epsilon_j}
+
+Both potentials go smoothly to zero at the cutoff r_c as defined by the
+switching function
 
 .. math::
 
@@ -85,14 +109,35 @@ commands:
 Mixing, shift, table, tail correction, restart, rRESPA info
 """""""""""""""""""""""""""""""""""""""""""""""""""""""""""
 
+For atom type pairs I,J and I != J, the epsilon and sigma coefficients
+and cutoff distance for all of the lj/long pair styles can be mixed.
+The default mix value is *geometric*\ .  See the "pair_modify" command
+for details.
+
 Shifting the potential energy is not necessary because the switching
 function ensures that the potential is zero at the cut-off.
 
+These pair styles support the :doc:`pair_modify <pair_modify>` table and
+options since they can tabulate the short-range portion of the
+long-range Coulombic interactions.
+
+Thes pair styles do not support the :doc:`pair_modify <pair_modify>`
+tail option for adding a long-range tail correction to the
+Lennard-Jones portion of the energy and pressure.
+
+These pair styles write their information to :doc:`binary restart files <restart>`, so pair_style and pair_coeff commands do not need
+to be specified in an input script that reads a restart file.
+
+These pair styles can only be used via the *pair* keyword of the
+:doc:`run_style respa <run_style>` command.  They do not support the
+*inner*\ , *middle*\ , *outer* keywords.
+
 Restrictions
 """"""""""""
 
-These styles are part of the USER-YAFF package.  They are only
-enabled if LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` doc page for more info.
+These styles are part of the USER-YAFF package.  They are only enabled
+if LAMMPS was built with that package.  See the :doc:`Build package
+<Build_package>` doc page for more info.
 
 Related commands
 """"""""""""""""
diff --git a/doc/src/pair_mliap.rst b/doc/src/pair_mliap.rst
index af0cc9e855..c40b911087 100644
--- a/doc/src/pair_mliap.rst
+++ b/doc/src/pair_mliap.rst
@@ -16,7 +16,7 @@ Syntax
   .. parsed-literal::
 
        *model* values = style filename
-         style = *linear* or *quadratic* or *mliappy*
+         style = *linear* or *quadratic* or *nn* or *mliappy*
          filename = name of file containing model definitions
        *descriptor* values = style filename
          style = *sna*
@@ -45,7 +45,7 @@ pair style currently supports just one descriptor style, but it is
 is straightforward to add new descriptor styles.
 The SNAP descriptor style *sna* is the same as that used by :doc:`pair_style snap <pair_snap>`,
 including the linear, quadratic, and chem variants.
-The available models are *linear*, *quadratic*, and *mliappy*.
+The available models are *linear*, *quadratic*, *nn*, and *mliappy*.
 The *mliappy* style can be used to couple python models,
 e.g. PyTorch neural network energy models, and requires building
 LAMMPS with the PYTHON package (see below).
@@ -77,13 +77,32 @@ line must contain two integers:
 * nelems  = Number of elements
 * nparams = Number of parameters
 
-This is followed by one block for each of the *nelem* elements.
+When the *model* keyword is *linear* or *quadratic*,
+this is followed by one block for each of the *nelem* elements.
 Each block consists of *nparams* parameters, one per line.
 Note that this format is similar, but not identical to that used
 for the :doc:`pair_style snap <pair_snap>` coefficient file.
 Specifically, the line containing the element weight and radius is omitted,
 since these are handled by the *descriptor*.
 
+When the *model* keyword is *nn* (neural networks), the model file can contain
+blank and comment lines (start with #) anywhere. The second non-blank non-comment
+line must contain the string NET, followed by two integers:
+
+* ndescriptors = Number of descriptors
+* nlayers      = Number of layers (including the hidden layers and the output layer)
+
+and followed by a sequence of a string and an integer for each layer:
+
+* Activation function (linear, sigmoid, tanh or relu)
+* nnodes = Number of nodes
+
+This is followed by one block for each of the *nelem* elements. Each block consists
+of *scale0* minimum value, *scale1* (maximum - minimum) value,
+in order to normalize the descriptors, followed by *nparams* parameters,
+including *bias* and *weights* of the model, starting with the first node of the first layer
+and so on, with a maximum of 30 values per line.
+
 Notes on mliappy models:
 When the *model* keyword is *mliappy*, the filename should end in '.pt',
 '.pth' for pytorch models, or be a pickle file. To load a model from
diff --git a/doc/src/pair_mm3_switch3_coulgauss_long.rst b/doc/src/pair_mm3_switch3_coulgauss_long.rst
deleted file mode 100644
index 798df0bf7a..0000000000
--- a/doc/src/pair_mm3_switch3_coulgauss_long.rst
+++ /dev/null
@@ -1,109 +0,0 @@
-.. index:: pair_style mm3/switch3/coulgauss/long
-
-pair_style mm3/switch3/coulgauss/long command
-=============================================
-
-Syntax
-""""""
-
-.. code-block:: LAMMPS
-
-   pair_style style args
-
-* style = *mm3/switch3/coulgauss/long*
-* args = list of arguments for a particular style
-
-.. parsed-literal::
-
-     *mm3/switch3/coulgauss/long* args = cutoff (cutoff2) width
-       cutoff  = global cutoff for MM3 (and Coulombic if only 1 arg) (distance units)
-       cutoff2 = global cutoff for Coulombic (optional) (distance units)
-       width  = width parameter of the smoothing function (distance units)
-
-Examples
-""""""""
-
-.. code-block:: LAMMPS
-
-   pair_style mm3/switch3/coulgauss/long    12.0 3.0
-   pair_coeff 1  0.2 2.5 1.2
-
-   pair_style mm3/switch3/coulgauss/long   12.0 10.0 3.0
-   pair_coeff 1  0.2 2.5 1.2
-
-Description
-"""""""""""
-
-The *mm3/switch3/coulgauss/long* style evaluates the MM3
-vdW potential :ref:`(Allinger) <mm3-allinger1989>`
-
-.. math::
-
-   E & = \epsilon_{ij} \left[ -2.25 \left(\frac{r_{v,ij}}{r_{ij}}\right)^6 + 1.84(10)^5 \exp\left[-12.0 r_{ij}/r_{v,ij}\right] \right] S_3(r_{ij}) \\
-   r_{v,ij} & =  r_{v,i} + r_{v,j} \\
-   \epsilon_{ij} & = \sqrt{\epsilon_i \epsilon_j}
-
-, which goes smoothly to zero at the cutoff r_c as defined
-by the switching function
-
-.. math::
-
-   S_3(r) = \left\lbrace \begin{array}{ll}
-                       1 & \quad\mathrm{if}\quad r < r_\mathrm{c} - w \\
-                       3x^2 - 2x^3 & \quad\mathrm{if}\quad r < r_\mathrm{c} \quad\mathrm{with\quad} x=\frac{r_\mathrm{c} - r}{w} \\
-                       0 & \quad\mathrm{if}\quad r >= r_\mathrm{c}
-                   \end{array} \right.
-
-where w is the width defined in the arguments. This potential
-is combined with Coulomb interaction between Gaussian charge densities:
-
-.. math::
-
-   E = \frac{q_i q_j \mathrm{erf}\left( r/\sqrt{\gamma_1^2+\gamma_2^2} \right) }{\epsilon r_{ij}}
-
-where :math:`q_i` and :math:`q_j` are the charges on the 2 atoms,
-epsilon is the dielectric constant which can be set by the
-:doc:`dielectric <dielectric>` command, ::math:`\gamma_i` and
-:math:`\gamma_j` are the widths of the Gaussian charge distribution and
-erf() is the error-function.  This style has to be used in conjunction
-with the :doc:`kspace_style <kspace_style>` command
-
-If one cutoff is specified it is used for both the vdW and Coulomb
-terms.  If two cutoffs are specified, the first is used as the cutoff
-for the vdW terms, and the second is the cutoff for the Coulombic term.
-
-The following coefficients must be defined for each pair of atoms
-types via the :doc:`pair_coeff <pair_coeff>` command as in the examples
-above, or in the data file or restart files read by the
-:doc:`read_data <read_data>` or :doc:`read_restart <read_restart>`
-commands:
-
-* :math:`\epsilon` (energy)
-* :math:`r_v` (distance)
-* :math:`\gamma` (distance)
-
-----------
-
-Mixing, shift, table, tail correction, restart, rRESPA info
-"""""""""""""""""""""""""""""""""""""""""""""""""""""""""""
-
-Mixing rules are fixed for this style as defined above.
-
-Shifting the potential energy is not necessary because the switching
-function ensures that the potential is zero at the cut-off.
-
-Restrictions
-""""""""""""
-
-These styles are part of the USER-YAFF package.  They are only
-enabled if LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` doc page for more info.
-
-Related commands
-""""""""""""""""
-
-:doc:`pair_coeff <pair_coeff>`
-
-Default
-"""""""
-
-none
diff --git a/doc/src/pair_polymorphic.rst b/doc/src/pair_polymorphic.rst
index 6abe037581..3df70a017c 100644
--- a/doc/src/pair_polymorphic.rst
+++ b/doc/src/pair_polymorphic.rst
@@ -319,7 +319,7 @@ This pair style is part of the MANYBODY package. It is only enabled if
 LAMMPS was built with that package. See the :doc:`Build package
 <Build_package>` doc page for more info.
 
-This pair potential requires the :doc:`newtion <newton>` setting to be
+This pair potential requires the :doc:`newton <newton>` setting to be
 "on" for pair interactions.
 
 The potential files provided with LAMMPS (see the potentials directory)
diff --git a/doc/src/pair_snap.rst b/doc/src/pair_snap.rst
index a99331345e..22dea8e2fc 100644
--- a/doc/src/pair_snap.rst
+++ b/doc/src/pair_snap.rst
@@ -88,9 +88,12 @@ that will be used with other potentials.
 
 The name of the SNAP coefficient file usually ends in the
 ".snapcoeff" extension. It may contain coefficients
-for many SNAP elements. The only requirement is that it
-contain at least those element names appearing in the
-LAMMPS mapping list.
+for many SNAP elements. The only requirement is that
+each of the unique element names appearing in the
+LAMMPS pair_coeff command appear exactly once in
+the SNAP coefficient file. It is okay if the SNAP coefficient file
+contains additional elements not in the pair_coeff command,
+except when using *chemflag* (see below).
 The name of the SNAP parameter file usually ends in the ".snapparam"
 extension. It contains a small number
 of parameters that define the overall form of the SNAP potential.
@@ -129,7 +132,7 @@ line must contain two integers:
 This is followed by one block for each of the *nelem* elements.
 The first line of each block contains three entries:
 
-* Element symbol (text string)
+* Element name (text string)
 * R = Element radius (distance units)
 * w = Element weight (dimensionless)
 
@@ -166,8 +169,8 @@ where :math:`\mathbf{B}_i` is the *K*-vector of bispectrum components,
 :math:`\boldsymbol{\beta}^{\mu_i}` is the *K*-vector of linear coefficients
 for element :math:`\mu_i`, and :math:`\boldsymbol{\alpha}^{\mu_i}`
 is the symmetric *K* by *K* matrix of quadratic coefficients.
-The SNAP element file should contain *K*\ (\ *K*\ +1)/2 additional coefficients
-for each element, the upper-triangular elements of :math:`\boldsymbol{\alpha}^{\mu_i}`.
+The SNAP coefficient file should contain *K*\ (\ *K*\ +1)/2 additional coefficients
+in each element block, the upper-triangular elements of :math:`\boldsymbol{\alpha}^{\mu_i}`.
 
 If *chemflag* is set to 1, then the energy expression is written in terms of explicit multi-element bispectrum
 components indexed on ordered triplets of elements, which has been shown to increase the ability of the SNAP
@@ -181,8 +184,12 @@ at the expense of a significant increase in computational cost :ref:`(Cusentino)
 where :math:`\mathbf{B}^{\kappa\lambda\mu}_i` is the *K*-vector of bispectrum components
 for neighbors of elements :math:`\kappa`, :math:`\lambda`, and :math:`\mu` and
 :math:`\boldsymbol{\beta}^{\kappa\lambda\mu}_{\mu_i}` is the corresponding *K*-vector
-of linear coefficients for element :math:`\mu_i`. The SNAP element file should contain
-a total of :math:`K N_{elem}^3` coefficients for each of the :math:`N_{elem}` elements.
+of linear coefficients for element :math:`\mu_i`. The SNAP coefficient file should contain
+a total of :math:`K N_{elem}^3` coefficients in each element block,
+where :math:`N_{elem}` is the number of elements in the SNAP coefficient file,
+which must equal the number of unique elements appearing in the
+LAMMPS pair_coeff command, to avoid ambiguity in the
+number of coefficients.
 
 The keyword *chunksize* is only applicable when using the
 pair style *snap* with the KOKKOS package and is ignored otherwise.
diff --git a/doc/src/pair_style.rst b/doc/src/pair_style.rst
index 524581d2c4..89530895c4 100644
--- a/doc/src/pair_style.rst
+++ b/doc/src/pair_style.rst
@@ -227,6 +227,7 @@ accelerated styles exist.
 * :doc:`lj/long/dipole/long <pair_dipole>` - long-range LJ and long-range point dipoles
 * :doc:`lj/long/tip4p/long <pair_lj_long>` - long-range LJ and long-range Coulomb for TIP4P water
 * :doc:`lj/mdf <pair_mdf>` - LJ potential with a taper function
+* :doc:`lj/relres <pair_lj_relres>` - LJ using multiscale Relative Resolution (RelRes) methodology :ref:`(Chaimovich) <Chaimovich2>`.
 * :doc:`lj/sdk <pair_sdk>` - LJ for SDK coarse-graining
 * :doc:`lj/sdk/coul/long <pair_sdk>` - LJ for SDK coarse-graining with long-range Coulomb
 * :doc:`lj/sdk/coul/msm <pair_sdk>` - LJ for SDK coarse-graining with long-range Coulomb via MSM
@@ -249,7 +250,7 @@ accelerated styles exist.
 * :doc:`mgpt <pair_mgpt>` - simplified model generalized pseudopotential theory (MGPT) potential
 * :doc:`mesont/tpm <pair_mesont_tpm>` - nanotubes mesoscopic force field
 * :doc:`mie/cut <pair_mie>` - Mie potential
-* :doc:`mm3/switch3/coulgauss/long <pair_mm3_switch3_coulgauss_long>` - smoothed MM3 vdW potential with Gaussian electrostatics
+* :doc:`mm3/switch3/coulgauss/long <pair_lj_switch3_coulgauss_long>` - smoothed MM3 vdW potential with Gaussian electrostatics
 * :doc:`momb <pair_momb>` - Many-Body Metal-Organic (MOMB) force field
 * :doc:`morse <pair_morse>` - Morse potential
 * :doc:`morse/smooth/linear <pair_morse>` - linear smoothed Morse potential
diff --git a/doc/src/pair_vashishta.rst b/doc/src/pair_vashishta.rst
index aef401ec7c..9edb77ecbe 100644
--- a/doc/src/pair_vashishta.rst
+++ b/doc/src/pair_vashishta.rst
@@ -217,7 +217,7 @@ This pair style can only be used via the *pair* keyword of the
 Restrictions
 """"""""""""
 
-These pair style are part of the MANYBODY package.  They is only
+These pair styles are part of the MANYBODY package.  They are only
 enabled if LAMMPS was built with that package.  See the :doc:`Build package <Build_package>` doc page for more info.
 
 These pair styles requires the :doc:`newton <newton>` setting to be "on"
diff --git a/doc/src/plugin.rst b/doc/src/plugin.rst
new file mode 100644
index 0000000000..02228636bc
--- /dev/null
+++ b/doc/src/plugin.rst
@@ -0,0 +1,90 @@
+.. index:: plugin
+
+plugin command
+==============
+
+Syntax
+""""""
+
+.. parsed-literal::
+
+   plugin command args
+
+* command = *load* or *unload* or *list* or *clear*
+* args = list of arguments for a particular plugin command
+
+  .. parsed-literal::
+
+     *load* file = load plugin(s) from shared object in *file*
+     *unload* style name = unload plugin *name* of style *style*
+         *style* = *pair* or *bond* or *angle* or *dihedral* or *improper* or *compute* or *fix* or *region* or *command*
+     *list* = print a list of currently loaded plugins
+     *clear* = unload all currently loaded plugins
+
+Examples
+""""""""
+
+.. code-block:: LAMMPS
+
+   plugin load morse2plugin.so
+   plugin unload pair morse2/omp
+   plugin unload command hello
+   plugin list
+   plugin clear
+
+Description
+"""""""""""
+
+The plugin command allows to load (and unload) additional styles and
+commands into a LAMMPS binary from so-called dynamic shared object (DSO)
+files.  This enables to add new functionality to an existing LAMMPS
+binary without having to recompile and link the entire executable.
+
+The *load* command will load and initialize all plugins contained in the
+plugin DSO with the given filename.  A message with information the
+plugin style and name and more will be printed.  Individual DSO files
+may contain multiple plugins.  More details about how to write and
+compile the plugin DSO is given in programmer's guide part of the manual
+under :doc:`Developer_plugins`.
+
+The *unload* command will remove the given style or the given name from
+the list of available styles.  If the plugin style is currently in use,
+that style instance will be deleted.
+
+The *list* command will print a list of the loaded plugins and their
+styles and names.
+
+The *clear* command will unload all currently loaded plugins.
+
+
+Restrictions
+""""""""""""
+
+The *plugin* command is part of the PLUGIN package.  It is
+only enabled if LAMMPS was built with that package.
+See the :doc:`Build package <Build_package>` doc page for
+more info. Plugins are not available on Windows.
+
+For the loading of plugins to work the LAMMPS library must be
+:ref:`compiled as a shared library <library>`.  If plugins
+access functions or classes from a package, LAMMPS must have
+been compiled with that package included.
+
+Plugins are dependent on the LAMMPS binary interface (ABI)
+and particularly the MPI library used. So they are not guaranteed
+to work when the plugin was compiled with a different MPI library
+or different compilation settings or a different LAMMPS version.
+There are no checks, so if there is a mismatch the plugin object
+will either not load or data corruption and crashes may happen.
+
+
+Related commands
+""""""""""""""""
+
+none
+
+
+Default
+"""""""
+
+none
diff --git a/doc/src/rerun.rst b/doc/src/rerun.rst
index 7d51fba868..e9e23afba8 100644
--- a/doc/src/rerun.rst
+++ b/doc/src/rerun.rst
@@ -15,7 +15,7 @@ Syntax
 
   .. parsed-literal::
 
-     keyword = *first* or *last* or *every* or *skip* or *start* or *stop* or *dump*
+     keyword = *first* or *last* or *every* or *skip* or *start* or *stop* or *post* or *dump*
       *first* args = Nfirst
         Nfirst = dump timestep to start on
       *last* args = Nlast
@@ -28,6 +28,7 @@ Syntax
         Nstart = timestep on which pseudo run will start
       *stop* args = Nstop
         Nstop = timestep to which pseudo run will end
+      *post* value = *yes* or *no*
       *dump* args = same as :doc:`read_dump <read_dump>` command starting with its field arguments
 
 Examples
@@ -154,6 +155,10 @@ Also note that an error will occur if you read a snapshot from the
 dump file with a timestep value larger than the *stop* setting you
 have specified.
 
+The *post* keyword can be used to minimize the output to the screen that
+happens after a *rerun* command, similar to the post keyword of the
+:doc:`run command <run>`. It is set to *no* by default.
+
 The *dump* keyword is required and must be the last keyword specified.
 Its arguments are passed internally to the :doc:`read_dump <read_dump>`
 command.  The first argument following the *dump* keyword should be
@@ -226,4 +231,4 @@ Default
 
 The option defaults are first = 0, last = a huge value (effectively
 infinity), start = same as first, stop = same as last, every = 0, skip
-= 1;
+= 1, post = no;
diff --git a/doc/src/units.rst b/doc/src/units.rst
index 8ca29f4c49..3c0f4a220a 100644
--- a/doc/src/units.rst
+++ b/doc/src/units.rst
@@ -87,7 +87,7 @@ energy is a derived unit (in SI units you equivalently have the relation
 * charge = reduced LJ charge, where :math:`q^* = q \frac{1}{\sqrt{4 \pi \varepsilon_0 \sigma \epsilon}}`
 * dipole = reduced LJ dipole, moment where :math:`\mu^* = \mu \frac{1}{\sqrt{4 \pi \varepsilon_0 \sigma^3 \epsilon}}`
 * electric field = force/charge, where :math:`E^* = E \frac{\sqrt{4 \pi \varepsilon_0 \sigma \epsilon} \sigma}{\epsilon}`
-* density = mass/volume, where :math:`\rho^* = \rho \sigma^{dim}`
+* density = mass/volume, where :math:`\rho^* = \rho \frac{\sigma^{dim}}{m}`
 
 Note that for LJ units, the default mode of thermodynamic output via
 the :doc:`thermo_style <thermo_style>` command is to normalize all
diff --git a/doc/src/variable.rst b/doc/src/variable.rst
index ea6b7ef8ec..af324c180f 100644
--- a/doc/src/variable.rst
+++ b/doc/src/variable.rst
@@ -65,8 +65,8 @@ Syntax
                            bound(group,dir,region), gyration(group,region), ke(group,reigon),
                            angmom(group,dim,region), torque(group,dim,region),
                            inertia(group,dimdim,region), omega(group,dim,region)
-         special functions = sum(x), min(x), max(x), ave(x), trap(x), slope(x), gmask(x), rmask(x), grmask(x,y), next(x)
-         feature functions = is_active(category,feature,exact), is_defined(category,id,exact)
+         special functions = sum(x), min(x), max(x), ave(x), trap(x), slope(x), gmask(x), rmask(x), grmask(x,y), next(x), is_file(name)
+         feature functions = is_available(category,feature), is_active(category,feature), is_defined(category,id)
          atom value = id[i], mass[i], type[i], mol[i], x[i], y[i], z[i], vx[i], vy[i], vz[i], fx[i], fy[i], fz[i], q[i]
          atom vector = id, mass, type, mol, x, y, z, vx, vy, vz, fx, fy, fz, q
          compute references = c_ID, c_ID[i], c_ID[i][j], C_ID, C_ID[i]
@@ -429,7 +429,7 @@ argument.  For *equal*\ -style variables the formula computes a scalar
 quantity, which becomes the value of the variable whenever it is
 evaluated.  For *vector*\ -style variables the formula must compute a
 vector of quantities, which becomes the value of the variable whenever
-it is evaluated.  The calculated vector can be on length one, but it
+it is evaluated.  The calculated vector can be of length one, but it
 cannot be a simple scalar value like that produced by an equal-style
 compute.  I.e. the formula for a vector-style variable must have at
 least one quantity in it that refers to a global vector produced by a
@@ -821,6 +821,10 @@ Special Functions
 Special functions take specific kinds of arguments, meaning their
 arguments cannot be formulas themselves.
 
+The is_file(x) function is a test whether 'x' is a (readable) file
+and returns 1 in this case, otherwise it returns 0.  For that 'x'
+is taken as a literal string and must not have any blanks in it.
+
 The sum(x), min(x), max(x), ave(x), trap(x), and slope(x) functions
 each take 1 argument which is of the form "c_ID" or "c_ID[N]" or
 "f_ID" or "f_ID[N]" or "v_name".  The first two are computes and the
diff --git a/doc/utils/requirements.txt b/doc/utils/requirements.txt
index e025e23b09..00fa6ecfaf 100644
--- a/doc/utils/requirements.txt
+++ b/doc/utils/requirements.txt
@@ -1,6 +1,6 @@
 Sphinx
 sphinxcontrib-spelling
-git+https://github.com/akohlmey/sphinx-fortran@parallel-read
+git+git://github.com/akohlmey/sphinx-fortran@parallel-read
 sphinx_tabs
 breathe
 Pygments
diff --git a/doc/utils/sphinx-config/LAMMPSLexer.py b/doc/utils/sphinx-config/LAMMPSLexer.py
index 72536d494f..6e611f9f74 100644
--- a/doc/utils/sphinx-config/LAMMPSLexer.py
+++ b/doc/utils/sphinx-config/LAMMPSLexer.py
@@ -8,8 +8,8 @@ LAMMPS_COMMANDS = ("angle_coeff", "angle_style", "atom_modify", "atom_style",
 "delete_bonds", "dielectric", "dihedral_coeff", "dihedral_style", "dimension",
 "displace_atoms", "dump_modify", "dynamical_matrix", "echo",
 "fix_modify", "group2ndx", "hyper", "if", "improper_coeff",
-"improper_style", "include", "info", "jump", "kim_init", "kim_interactions",
-"kim_param", "kim_query", "kspace_modify", "kspace_style", "label", "lattice",
+"improper_style", "include", "info", "jump", "kim",
+"kspace_modify", "kspace_style", "label", "lattice",
 "log", "mass", "message", "minimize", "min_modify", "min_style", "molecule",
 "ndx2group", "neb", "neb/spin", "neighbor", "neigh_modify", "newton", "next",
 "package", "pair_coeff", "pair_modify", "pair_style", "pair_write",
@@ -40,7 +40,7 @@ class LAMMPSLexer(RegexLexer):
             (r'compute\s+', Keyword, 'compute'),
             (r'dump\s+', Keyword, 'dump'),
             (r'region\s+', Keyword, 'region'),
-            (r'variable\s+', Keyword, 'variable'),
+            (r'^\s*variable\s+', Keyword, 'variable_cmd'),
             (r'group\s+', Keyword, 'group'),
             (r'change_box\s+', Keyword, 'change_box'),
             (r'uncompute\s+', Keyword, 'uncompute'),
@@ -51,6 +51,7 @@ class LAMMPSLexer(RegexLexer):
             (r'#.*?\n', Comment),
             ('"', String, 'string'),
             ('\'', String, 'single_quote_string'),
+            (r'[0-9]+:[0-9]+(:[0-9]+)?', Number),
             (r'[0-9]+(\.[0-9]+)?([eE]\-?[0-9]+)?', Number),
             ('\$?\(', Name.Variable, 'expression'),
             ('\$\{', Name.Variable, 'variable'),
@@ -58,6 +59,7 @@ class LAMMPSLexer(RegexLexer):
             (r'\$[\w_]+', Name.Variable),
             (r'\s+', Whitespace),
             (r'[\+\-\*\^\|\/\!%&=<>]', Operator),
+            (r'[\~\.\w_:,@\-\/\\0-9]+', Text),
         ],
         'keywords' : [
             (words(LAMMPS_COMMANDS, suffix=r'\b', prefix=r'^'), Keyword)
@@ -99,7 +101,7 @@ class LAMMPSLexer(RegexLexer):
             (r'[\w_\-\.\[\]]+', Name.Variable.Identifier),
             default('#pop')
         ],
-        'variable' : [
+        'variable_cmd' : [
             (r'[\w_\-\.\[\]]+', Name.Variable.Identifier),
             default('#pop')
         ],
diff --git a/doc/utils/sphinx-config/false_positives.txt b/doc/utils/sphinx-config/false_positives.txt
index 3a3729eefa..bdb7a35be5 100644
--- a/doc/utils/sphinx-config/false_positives.txt
+++ b/doc/utils/sphinx-config/false_positives.txt
@@ -160,6 +160,7 @@ atwt
 augt
 AuO
 automagically
+Auvergne
 Avalos
 avalue
 aveforce
@@ -385,6 +386,7 @@ CGDNA
 cgs
 cgsdk
 CGSDK
+Chaimovich
 Chalopin
 Champaign
 charmm
@@ -1595,6 +1597,7 @@ lammps
 Lammps
 LAMMPS
 lammpsplot
+lammpsplugin
 Lampis
 Lamoureux
 Lanczos
@@ -1752,6 +1755,7 @@ lwsock
 lx
 ly
 Lybrand
+lyon
 Lyulin
 lz
 Maaravi
@@ -1966,6 +1970,7 @@ Monaghan
 Monaghans
 monodisperse
 monodispersity
+monopole
 monovalent
 Montalenti
 Montero
@@ -2111,6 +2116,7 @@ ncol
 ncorr
 ncount
 nd
+ndescriptors
 ndihedrals
 ndihedraltypes
 Ndihedraltype
@@ -2171,6 +2177,7 @@ niu
 Nk
 nktv
 nl
+nlayers
 nlen
 Nlines
 nlo
@@ -2187,6 +2194,7 @@ Nmin
 nmin
 Nmols
 nn
+nnodes
 Nocedal
 nocite
 nocoeff
@@ -2313,6 +2321,7 @@ omegaz
 Omelyan
 omp
 OMP
+oneAPI
 onelevel
 oneway
 onlysalt
@@ -2383,6 +2392,7 @@ parmin
 Parrinello
 Partay
 Particuology
+Pascuet
 pastewka
 Pastewka
 pathangle
@@ -2553,6 +2563,7 @@ ptm
 PTM
 ptol
 ptr
+PTX
 pu
 purdue
 Purohit
@@ -2645,10 +2656,12 @@ Rappe
 Ravelo
 rc
 Rc
+Rci
 Rcm
 rcmax
 Rcmx
 Rcmy
+Rco
 Rcut
 rcutfac
 rdc
@@ -2675,7 +2688,9 @@ Reinders
 reinit
 relaxbox
 relink
+relres
 relTol
+relu
 remappings
 remd
 Ren
@@ -2691,6 +2706,7 @@ representable
 Reproducibility
 reproducibility
 repuls
+reqid
 rescale
 rescaled
 rescales
@@ -2787,6 +2803,8 @@ rozero
 Rperp
 Rr
 rRESPA
+Rsi
+Rso
 Rspace
 rsq
 rst
@@ -2904,6 +2922,7 @@ si
 SiC
 Siepmann
 Sievers
+sigmoid
 Sij
 Sikandar
 Silbert
@@ -3267,6 +3286,7 @@ Tz
 Tzou
 ub
 Uberuaga
+uca
 uChem
 uCond
 uef
diff --git a/examples/ELASTIC_T/displace.mod b/examples/ELASTIC_T/displace.mod
index b121f2f694..4f300b6326 100644
--- a/examples/ELASTIC_T/displace.mod
+++ b/examples/ELASTIC_T/displace.mod
@@ -100,22 +100,12 @@ run ${nrun}
 
 # Obtain new stress tensor
  
-variable tmp equal pe
-variable e1 equal ${tmp}
-variable tmp equal press
-variable p1 equal ${tmp}
-variable tmp equal pxx
-variable pxx1 equal ${tmp}
-variable tmp equal pyy
-variable pyy1 equal ${tmp}
-variable tmp equal pzz
-variable pzz1 equal ${tmp}
-variable tmp equal pxy
-variable pxy1 equal ${tmp}
-variable tmp equal pxz
-variable pxz1 equal ${tmp}
-variable tmp equal pyz
-variable pyz1 equal ${tmp}
+variable pxx1 equal f_avp[1]
+variable pyy1 equal f_avp[2]
+variable pzz1 equal f_avp[3]
+variable pxy1 equal f_avp[4]
+variable pxz1 equal f_avp[5]
+variable pyz1 equal f_avp[6]
 
 # Compute elastic constant from pressure tensor
 
diff --git a/examples/USER/fep/C7inEthanol/fep01/data.init_conf_with_heptane b/examples/USER/fep/C7inEthanol/fep01/data.init_conf_with_heptane
index 6483512de1..c225d11cbc 100644
--- a/examples/USER/fep/C7inEthanol/fep01/data.init_conf_with_heptane
+++ b/examples/USER/fep/C7inEthanol/fep01/data.init_conf_with_heptane
@@ -26,7 +26,7 @@ Masses
 7 12.0112
 8 1.00797
 
-Pair Coeffs # lj/class2/coul/long
+Pair Coeffs # hybrid
 
 1 lj/class2/coul/long 0.054 4.01
 2 lj/class2/coul/long 0.054 4.01
diff --git a/examples/USER/fep/C7inEthanol/fep01/in.insertion b/examples/USER/fep/C7inEthanol/fep01/in.insertion
index 243d837515..ff8ab838ed 100644
--- a/examples/USER/fep/C7inEthanol/fep01/in.insertion
+++ b/examples/USER/fep/C7inEthanol/fep01/in.insertion
@@ -12,7 +12,7 @@ improper_style  class2
 pair_modify     mix sixthpower tail yes
 special_bonds   lj/coul 0 0 1
 
-read_data       data.init_conf_without_heptane
+read_data       data.init_conf_with_heptane
 
 pair_coeff    1    6  lj/class2/coul/long/soft   0.054 4.01 0.0
 pair_coeff    2    6  lj/class2/coul/long/soft   0.054 4.01 0.0
@@ -47,7 +47,7 @@ fix ADAPT all adapt/fep 10 &
   atom charge 8 v_q3 &
   after yes
 
-thermo_style custom step spcpu temp press vol etotal pe v_lambda v_q1 v_q2 v_q3
+thermo_style custom step temp press vol etotal pe v_lambda v_q1 v_q2 v_q3
 thermo_modify line one
 thermo          100
 
diff --git a/examples/USER/fep/C7inEthanol/fep01/log.insertion b/examples/USER/fep/C7inEthanol/fep01/log.insertion
new file mode 100644
index 0000000000..f01ef7ab99
--- /dev/null
+++ b/examples/USER/fep/C7inEthanol/fep01/log.insertion
@@ -0,0 +1,1110 @@
+LAMMPS (10 Feb 2021)
+  using 1 OpenMP thread(s) per MPI task
+# LAMMPS atomistic input script
+
+echo            screen
+Reading data file ...
+  orthogonal box = (-0.50514130 -0.80620338 -0.86275307) to (15.783110 15.482048 15.425498)
+  2 by 1 by 2 MPI processor grid
+  reading atoms ...
+  383 atoms
+  reading velocities ...
+  383 velocities
+  scanning bonds ...
+  4 = max bonds/atom
+  scanning angles ...
+  6 = max angles/atom
+  scanning dihedrals ...
+  9 = max dihedrals/atom
+  scanning impropers ...
+  4 = max impropers/atom
+  reading bonds ...
+  342 bonds
+  reading angles ...
+  562 angles
+  reading dihedrals ...
+  534 dihedrals
+  reading impropers ...
+  348 impropers
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        1       
+  special bond factors coul:  0        0        1       
+     4 = max # of 1-2 neighbors
+     6 = max # of 1-3 neighbors
+    10 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.007 seconds
+PPPM initialization ...
+  using 12-bit tables for long-range coulomb (src/kspace.cpp:339)
+  G vector (1/distance) = 0.28828666
+  grid = 10 10 10
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0027939448
+  estimated relative force accuracy = 8.4138816e-06
+  using double precision FFTW3
+  3d grid and FFT values/proc = 2448 300
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 11.5
+  ghost atom cutoff = 11.5
+  binsize = 5.75, bins = 3 3 3
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair lj/class2/coul/long, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (2) pair lj/class2/coul/long/soft, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (3) neighbor class addition, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 14.61 | 14.61 | 14.61 Mbytes
+Step Temp Press Volume TotEng PotEng v_lambda v_q1 v_q2 v_q3 
+       0    301.82904    579.96898    4321.3892   -66.809665   -410.49317            0           -0           -0            0 
+     100    298.04375    3090.4081    4321.3892   -54.818497   -394.19181        0.001    -0.000159    -0.000106      5.3e-05 
+     200    310.33092   -309.90863    4321.3892   -21.078191   -374.44253        0.002    -0.000318    -0.000212     0.000106 
+     300    315.61088    1525.1481    4321.3892   -18.374238   -377.75071        0.003    -0.000477    -0.000318     0.000159 
+     400    312.54182   -2664.5216    4321.3892   -32.881889   -388.76371        0.004    -0.000636    -0.000424     0.000212 
+     500    286.50403    -1376.585    4321.3892   -50.134034   -376.36742        0.005    -0.000795     -0.00053     0.000265 
+     600    300.60023    284.99213    4321.3892   -47.171677   -389.45598        0.006    -0.000954    -0.000636     0.000318 
+     700    308.29732    1073.8696    4321.3892   -12.684485   -363.73323        0.007    -0.001113    -0.000742     0.000371 
+     800    317.48487   -1462.3237    4321.3892    4.0636226    -357.4467        0.008    -0.001272    -0.000848     0.000424 
+     900    313.72493   -324.87731    4321.3892   -20.580103   -377.80909        0.009    -0.001431    -0.000954     0.000477 
+    1000    302.99504   -677.38297    4321.3892   -38.758301   -383.76949         0.01     -0.00159     -0.00106      0.00053 
+    1100    290.41103    142.78671    4321.3892   -46.421824   -377.10399        0.011    -0.001749    -0.001166     0.000583 
+    1200    298.74012    581.79745    4321.3892   -41.220211   -381.38645        0.012    -0.001908    -0.001272     0.000636 
+    1300    313.23116   -2783.1664    4321.3892   -17.916068   -374.58282        0.013    -0.002067    -0.001378     0.000689 
+    1400    301.70712    2170.0306    4321.3892   -26.458336   -370.00302        0.014    -0.002226    -0.001484     0.000742 
+    1500     300.7174   -349.15537    4321.3892   -56.891329   -399.30904        0.015    -0.002385     -0.00159     0.000795 
+    1600    287.41874   -277.81952    4321.3892   -60.628822   -387.90376        0.016    -0.002544    -0.001696     0.000848 
+    1700    295.56039   -432.98283    4321.3892   -47.370139   -383.91573        0.017    -0.002703    -0.001802     0.000901 
+    1800    315.72043   -1188.9921    4321.3892   -13.937078   -373.43828        0.018    -0.002862    -0.001908     0.000954 
+    1900    313.53863    1643.3549    4321.3892     7.365603   -349.65126        0.019    -0.003021    -0.002014     0.001007 
+    2000    311.18112    2374.3207    4321.3892   -9.7438284   -364.07626         0.02     -0.00318     -0.00212      0.00106 
+    2100    295.24032    466.16796    4321.3892   -35.490821   -371.67195        0.021    -0.003339    -0.002226     0.001113 
+    2200    282.87179    1636.0111    4321.3892   -42.323637    -364.4211        0.022    -0.003498    -0.002332     0.001166 
+    2300    297.18685   -883.97776    4321.3892   -28.787759   -367.18534        0.023    -0.003657    -0.002438     0.001219 
+    2400    318.59775   -2303.6196    4321.3892  -0.72587064   -363.50339        0.024    -0.003816    -0.002544     0.001272 
+    2500    318.14209   -1461.3376    4321.3892    10.908186   -351.35049        0.025    -0.003975     -0.00265     0.001325 
+    2600    287.25603   -415.77214    4321.3892   -24.947283   -352.03694        0.026    -0.004134    -0.002756     0.001378 
+    2700     299.7018    378.58595    4321.3892   -42.796358   -384.05763        0.027    -0.004293    -0.002862     0.001431 
+    2800    295.31255   -659.08579    4321.3892   -32.284662   -368.54804        0.028    -0.004452    -0.002968     0.001484 
+    2900     309.8795   -4375.3467    4321.3892   -17.276945   -370.12726        0.029    -0.004611    -0.003074     0.001537 
+    3000    287.91462   -7149.9948    4321.3892   -20.860314    -348.6999         0.03     -0.00477     -0.00318      0.00159 
+    3100    293.82623   -3141.0831    4321.3892   -58.217371   -392.78832        0.031    -0.004929    -0.003286     0.001643 
+    3200    289.44842    1093.5854    4321.3892   -67.992612   -397.57868        0.032    -0.005088    -0.003392     0.001696 
+    3300    307.05658    1703.2518    4321.3892   -40.261604   -389.89754        0.033    -0.005247    -0.003498     0.001749 
+    3400    299.23166    2098.2994    4321.3892   -25.839494   -366.56544        0.034    -0.005406    -0.003604     0.001802 
+    3500    309.34366   -3314.0796    4321.3892   -22.930693   -375.17086        0.035    -0.005565     -0.00371     0.001855 
+    3600    301.97112   -490.00268    4321.3892    -40.22153   -384.06682        0.036    -0.005724    -0.003816     0.001908 
+    3700    292.86439    878.02723    4321.3892   -69.918206   -403.39394        0.037    -0.005883    -0.003922     0.001961 
+    3800    281.14885   -2891.3546    4321.3892   -95.496901   -415.63251        0.038    -0.006042    -0.004028     0.002014 
+    3900    275.25119   -3419.5961    4321.3892   -91.728484    -405.1486        0.039    -0.006201    -0.004134     0.002067 
+    4000    299.64046   -18.604078    4321.3892   -45.109096   -386.30053         0.04     -0.00636     -0.00424      0.00212 
+    4100    303.20774   -2149.4767    4321.3892   -22.706072   -367.95946        0.041    -0.006519    -0.004346     0.002173 
+    4200      323.557    778.60454    4321.3892   -13.360431    -381.7849        0.042    -0.006678    -0.004452     0.002226 
+    4300    306.93701   -843.67288    4321.3892   -28.429922   -377.92972        0.043    -0.006837    -0.004558     0.002279 
+    4400    287.89062   -1549.2749    4321.3892   -51.085751     -378.898        0.044    -0.006996    -0.004664     0.002332 
+    4500    282.37972   -3495.7993    4321.3892   -54.898155   -376.43531        0.045    -0.007155     -0.00477     0.002385 
+    4600    288.88738   -2975.6583    4321.3892   -23.652516   -352.59975        0.046    -0.007314    -0.004876     0.002438 
+    4700    323.41364   -430.21274    4321.3892    1.4373448   -366.82389        0.047    -0.007473    -0.004982     0.002491 
+    4800     320.2132   -800.62589    4321.3892   -15.785916    -380.4029        0.048    -0.007632    -0.005088     0.002544 
+    4900    285.99636   -1048.0143    4321.3892   -37.750515   -363.40583        0.049    -0.007791    -0.005194     0.002597 
+    5000    287.88435     -714.387    4321.3892    -46.68084   -374.48595         0.05     -0.00795      -0.0053      0.00265 
+    5100    301.98965   -1111.2563    4321.3892   -42.662038   -386.52843        0.051    -0.008109    -0.005406     0.002703 
+    5200    295.24007     206.2696    4321.3892   -26.867836   -363.04868        0.052    -0.008268    -0.005512     0.002756 
+    5300    332.83924    684.28212    4321.3892   -5.4953979   -384.48926        0.053    -0.008427    -0.005618     0.002809 
+    5400    312.95934     688.8947    4321.3892   -19.110192   -375.46743        0.054    -0.008586    -0.005724     0.002862 
+    5500    290.50919    685.04219    4321.3892   -49.889413   -380.68335        0.055    -0.008745     -0.00583     0.002915 
+    5600    290.44519   -1431.0927    4321.3892   -59.978304   -390.69936        0.056    -0.008904    -0.005936     0.002968 
+    5700    296.11392    249.08543    4321.3892   -57.840117   -395.01599        0.057    -0.009063    -0.006042     0.003021 
+    5800     295.2971   -1021.0343    4321.3892   -36.853134   -373.09892        0.058    -0.009222    -0.006148     0.003074 
+    5900    312.99245    2317.6907    4321.3892  -0.92647857   -357.32142        0.059    -0.009381    -0.006254     0.003127 
+    6000    321.80952    1799.1925    4321.3892   -3.8425727   -370.27723         0.06     -0.00954     -0.00636      0.00318 
+    6100    314.13897    583.59526    4321.3892   -26.789549      -384.49        0.061    -0.009699    -0.006466     0.003233 
+    6200    294.59733     1662.628    4321.3892   -41.575968   -377.02495        0.062    -0.009858    -0.006572     0.003286 
+    6300    301.99333   -2820.7307    4321.3892   -40.930251   -384.80082        0.063    -0.010017    -0.006678     0.003339 
+    6400    313.79069    1434.9879    4321.3892   -17.023011   -374.32688        0.064    -0.010176    -0.006784     0.003392 
+    6500    316.68009   -1243.0137    4321.3892    6.9647376    -353.6292        0.065    -0.010335     -0.00689     0.003445 
+    6600    304.67365   -466.84438    4321.3892   -26.876602   -373.79918        0.066    -0.010494    -0.006996     0.003498 
+    6700    298.06799    2670.4379    4321.3892   -48.498678   -387.89959        0.067    -0.010653    -0.007102     0.003551 
+    6800    307.15748   -2091.9852    4321.3892   -44.514363    -394.2652        0.068    -0.010812    -0.007208     0.003604 
+    6900    314.11314    433.94378    4321.3892   -40.445725   -398.11675        0.069    -0.010971    -0.007314     0.003657 
+    7000    290.28512    1932.7129    4321.3892   -43.385828   -373.92462         0.07     -0.01113     -0.00742      0.00371 
+    7100    306.15332    1798.9773    4321.3892   -26.806495   -375.41393        0.071    -0.011289    -0.007526     0.003763 
+    7200    313.84082    1082.8016    4321.3892   -2.1566803   -359.51763        0.072    -0.011448    -0.007632     0.003816 
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+   90100    311.47729    -259.1452    4321.3892   -37.010907   -391.68057        0.901    -0.143259    -0.095506     0.047753 
+   90200    312.81507   -526.68165    4321.3892   -17.971532   -374.16449        0.902    -0.143418    -0.095612     0.047806 
+   90300    303.64417    169.29052    4321.3892   -29.507551   -375.25789        0.903    -0.143577    -0.095718     0.047859 
+   90400     293.1698    -4540.065    4321.3892    -61.85237   -395.67586        0.904    -0.143736    -0.095824     0.047912 
+   90500    279.18004   -1581.7308    4321.3892   -65.332593   -383.22638        0.905    -0.143895     -0.09593     0.047965 
+   90600    297.01787   -450.39125    4321.3892   -55.136899   -393.34207        0.906    -0.144054    -0.096036     0.048018 
+   90700    332.91899   -1138.4241    4321.3892   -26.913739   -405.99842        0.907    -0.144213    -0.096142     0.048071 
+   90800    321.12871    4870.1734    4321.3892   -11.183893   -376.84334        0.908    -0.144372    -0.096248     0.048124 
+   90900    322.04696    2065.3567    4321.3892   -25.441863    -392.1469        0.909    -0.144531    -0.096354     0.048177 
+   91000    312.37509   -3063.9801    4321.3892   -66.133203   -421.82517         0.91     -0.14469     -0.09646      0.04823 
+   91100    270.51866    1777.1343    4321.3892   -79.982696   -388.01403        0.911    -0.144849    -0.096566     0.048283 
+   91200    297.33167   -2660.1009    4321.3892   -63.509959   -402.07244        0.912    -0.145008    -0.096672     0.048336 
+   91300    311.18468    2175.7002    4321.3892   -36.744283   -391.08077        0.913    -0.145167    -0.096778     0.048389 
+   91400    315.91528    2462.1011    4321.3892   -29.491169   -389.21424        0.914    -0.145326    -0.096884     0.048442 
+   91500    305.75347    1726.2085    4321.3892   -47.750134   -395.90226        0.915    -0.145485     -0.09699     0.048495 
+   91600    294.30741    2493.4475    4321.3892   -70.830525   -405.94938        0.916    -0.145644    -0.097096     0.048548 
+   91700    282.53571   -4080.2676    4321.3892   -74.102397   -395.81718        0.917    -0.145803    -0.097202     0.048601 
+   91800    295.04552    2447.2427    4321.3892   -67.761895   -403.72121        0.918    -0.145962    -0.097308     0.048654 
+   91900    294.35693    1813.1997    4321.3892    -55.05898   -390.23422        0.919    -0.146121    -0.097414     0.048707 
+   92000    316.92462    3577.3978    4321.3892   -39.706905   -400.57929         0.92     -0.14628     -0.09752      0.04876 
+   92100    318.93924   -203.67411    4321.3892   -22.808599   -385.97496        0.921    -0.146439    -0.097626     0.048813 
+   92200    303.73332    4642.6756    4321.3892   -23.561783   -369.41363        0.922    -0.146598    -0.097732     0.048866 
+   92300     289.4236   -232.33388    4321.3892   -58.150245   -387.70806        0.923    -0.146757    -0.097838     0.048919 
+   92400     293.7912   -2646.0445    4321.3892    -72.88732   -407.41838        0.924    -0.146916    -0.097944     0.048972 
+   92500    293.41886   -6365.6596    4321.3892    -73.98888   -408.09597        0.925    -0.147075     -0.09805     0.049025 
+   92600    283.00402   -1417.9605    4321.3892   -82.440637   -404.68866        0.926    -0.147234    -0.098156     0.049078 
+   92700    299.94032    319.79233    4321.3892   -70.851835   -412.38471        0.927    -0.147393    -0.098262     0.049131 
+   92800    310.18385    6179.0101    4321.3892   -39.419408   -392.61628        0.928    -0.147552    -0.098368     0.049184 
+   92900    326.65437    5028.8243    4321.3892   -32.995722   -404.94707        0.929    -0.147711    -0.098474     0.049237 
+   93000    293.93044   -1552.1964    4321.3892   -47.049049   -381.73866         0.93     -0.14787     -0.09858      0.04929 
+   93100    300.73599    1066.1966    4321.3892   -82.454241   -424.89312        0.931    -0.148029    -0.098686     0.049343 
+   93200    286.98154   -894.71649    4321.3892    -82.69209    -409.4692        0.932    -0.148188    -0.098792     0.049396 
+   93300     293.0037    3260.1196    4321.3892   -63.109145   -396.74351        0.933    -0.148347    -0.098898     0.049449 
+   93400    294.84285   -1430.9369    4321.3892   -55.808762    -391.5373        0.934    -0.148506    -0.099004     0.049502 
+   93500    300.96929   -660.02356    4321.3892   -52.581842   -395.28637        0.935    -0.148665     -0.09911     0.049555 
+   93600    290.30058    4298.1513    4321.3892   -78.757465   -409.31386        0.936    -0.148824    -0.099216     0.049608 
+   93700    268.30369   -1663.4802    4321.3892   -95.067236   -400.57645        0.937    -0.148983    -0.099322     0.049661 
+   93800    303.87974   -1514.6099    4321.3892   -71.581377   -417.59995        0.938    -0.149142    -0.099428     0.049714 
+   93900    294.50563      4379.58    4321.3892   -58.817316   -394.16188        0.939    -0.149301    -0.099534     0.049767 
+   94000    305.45942    4481.3861    4321.3892   -54.704004   -402.52131         0.94     -0.14946     -0.09964      0.04982 
+   94100    305.66104   -530.53129    4321.3892   -48.141615   -396.18851        0.941    -0.149619    -0.099746     0.049873 
+   94200    311.58386    1478.8392    4321.3892   -50.548765   -405.33978        0.942    -0.149778    -0.099852     0.049926 
+   94300    296.13855   -829.19923    4321.3892   -79.816161   -417.02008        0.943    -0.149937    -0.099958     0.049979 
+   94400    278.29388   -1387.9016    4321.3892   -93.813448   -410.69819        0.944    -0.150096    -0.100064     0.050032 
+   94500    306.41299    1901.8835    4321.3892   -82.203191   -431.10629        0.945    -0.150255     -0.10017     0.050085 
+   94600     293.1661   -4362.3867    4321.3892   -41.991987   -375.81127        0.946    -0.150414    -0.100276     0.050138 
+   94700    314.97407    4143.7956    4321.3892   -42.025379   -400.67673        0.947    -0.150573    -0.100382     0.050191 
+   94800    299.17732   -1770.1303    4321.3892   -61.840316   -402.50438        0.948    -0.150732    -0.100488     0.050244 
+   94900    290.18993   -805.39885    4321.3892   -71.530543   -401.96095        0.949    -0.150891    -0.100594     0.050297 
+   95000    304.11639   -1533.6681    4321.3892   -58.403694   -404.69173         0.95     -0.15105      -0.1007      0.05035 
+   95100    284.36985    391.42797    4321.3892   -54.614473   -378.41773        0.951    -0.151209    -0.100806     0.050403 
+   95200    298.96906     1088.444    4321.3892   -48.207585   -388.63451        0.952    -0.151368    -0.100912     0.050456 
+   95300    287.87078   -4556.2033    4321.3892     -50.4129   -378.20256        0.953    -0.151527    -0.101018     0.050509 
+   95400     295.1622    1166.0821    4321.3892    -58.28941   -394.38158        0.954    -0.151686    -0.101124     0.050562 
+   95500    285.54861    809.60047    4321.3892   -92.644489   -417.78997        0.955    -0.151845     -0.10123     0.050615 
+   95600    277.52622    3072.7499    4321.3892   -113.55607    -429.5667        0.956    -0.152004    -0.101336     0.050668 
+   95700      273.675    321.73646    4321.3892    -98.64193   -410.26729        0.957    -0.152163    -0.101442     0.050721 
+   95800    282.89991    634.04276    4321.3892    -75.98625   -398.11573        0.958    -0.152322    -0.101548     0.050774 
+   95900    304.34878   -6044.3042    4321.3892   -56.152731   -402.70539        0.959    -0.152481    -0.101654     0.050827 
+   96000    301.99915    4149.7159    4321.3892    -53.63834   -397.51554         0.96     -0.15264     -0.10176      0.05088 
+   96100    294.08647   -1112.8062    4321.3892   -60.279324    -395.1466        0.961    -0.152799    -0.101866     0.050933 
+   96200    293.95832    150.93295    4321.3892   -62.637422   -397.35878        0.962    -0.152958    -0.101972     0.050986 
+   96300    315.73881   -520.37135    4321.3892   -55.043325   -414.56546        0.963    -0.153117    -0.102078     0.051039 
+   96400    306.76278   -444.96927    4321.3892   -42.797003   -392.09841        0.964    -0.153276    -0.102184     0.051092 
+   96500    294.56358    978.82456    4321.3892   -39.884041   -375.29458        0.965    -0.153435     -0.10229     0.051145 
+   96600    303.75568   -2308.6686    4321.3892   -41.843024   -387.72033        0.966    -0.153594    -0.102396     0.051198 
+   96700    294.00353    1255.2874    4321.3892   -60.102803   -394.87563        0.967    -0.153753    -0.102502     0.051251 
+   96800    306.66392   -961.55606    4321.3892   -78.526098   -427.71493        0.968    -0.153912    -0.102608     0.051304 
+   96900    297.69299    2357.4422    4321.3892   -75.135153   -414.10906        0.969    -0.154071    -0.102714     0.051357 
+   97000    291.44608    1512.7812    4321.3892   -32.966457   -364.82721         0.97     -0.15423     -0.10282      0.05141 
+   97100    307.57149   -2313.8028    4321.3892   -21.981697   -372.20395        0.971    -0.154389    -0.102926     0.051463 
+   97200    289.17234    3475.2523    4321.3892   -36.322424   -365.59413        0.972    -0.154548    -0.103032     0.051516 
+   97300    296.97277    -870.4964    4321.3892   -56.757719   -394.91154        0.973    -0.154707    -0.103138     0.051569 
+   97400    288.27513    2479.1772    4321.3892   -69.154326   -397.40441        0.974    -0.154866    -0.103244     0.051622 
+   97500     278.9983   -373.53372    4321.3892   -82.735774   -400.42261        0.975    -0.155025     -0.10335     0.051675 
+   97600    296.71083    2174.0801    4321.3892   -68.636625   -406.49218        0.976    -0.155184    -0.103456     0.051728 
+   97700    312.30281    2818.4763    4321.3892   -36.640588   -392.25025        0.977    -0.155343    -0.103562     0.051781 
+   97800     307.1765    1352.1222    4321.3892   -30.079274   -379.85177        0.978    -0.155502    -0.103668     0.051834 
+   97900    304.47574   -1512.4741    4321.3892   -44.827908   -391.52513        0.979    -0.155661    -0.103774     0.051887 
+   98000    279.18112   -2269.0372    4321.3892   -71.315491    -389.2105         0.98     -0.15582     -0.10388      0.05194 
+   98100    288.89516    4930.1679    4321.3892   -71.506083   -400.46218        0.981    -0.155979    -0.103986     0.051993 
+   98200    290.75754   -1873.6777    4321.3892   -26.087238   -357.16397        0.982    -0.156138    -0.104092     0.052046 
+   98300    307.75259    2802.3315    4321.3892   -15.589508   -366.01798        0.983    -0.156297    -0.104198     0.052099 
+   98400    322.67127   -2731.3691    4321.3892   -35.996568   -403.41248        0.984    -0.156456    -0.104304     0.052152 
+   98500    286.52636   -1028.9427    4321.3892   -59.616517   -385.87533        0.985    -0.156615     -0.10441     0.052205 
+   98600    286.35409    176.54022    4321.3892   -64.739724   -390.80238        0.986    -0.156774    -0.104516     0.052258 
+   98700     312.4911    2261.1309    4321.3892   -49.262257   -405.08632        0.987    -0.156933    -0.104622     0.052311 
+   98800    327.47075    5364.8059    4321.3892   -16.473129   -389.35406        0.988    -0.157092    -0.104728     0.052364 
+   98900    316.43528   -6249.9614    4321.3892    1.3152446   -358.99994        0.989    -0.157251    -0.104834     0.052417 
+   99000    303.90155    4361.9762    4321.3892     -38.3024   -384.34581         0.99     -0.15741     -0.10494      0.05247 
+   99100    294.59088   -1929.1339    4321.3892   -56.823405   -392.26504        0.991    -0.157569    -0.105046     0.052523 
+   99200     301.0342    2211.1278    4321.3892   -67.942152    -410.7206        0.992    -0.157728    -0.105152     0.052576 
+   99300     295.1337    4205.5296    4321.3892   -68.848799   -404.90852        0.993    -0.157887    -0.105258     0.052629 
+   99400    303.49339   -1461.6506    4321.3892   -49.503477   -395.08213        0.994    -0.158046    -0.105364     0.052682 
+   99500    290.75095    4755.2981    4321.3892   -30.788834   -361.85806        0.995    -0.158205     -0.10547     0.052735 
+   99600    294.86767   -2615.0053    4321.3892   -32.466953   -368.22376        0.996    -0.158364    -0.105576     0.052788 
+   99700    310.19179     3993.299    4321.3892   -67.550991    -420.7569        0.997    -0.158523    -0.105682     0.052841 
+   99800    295.81008   -3918.2897    4321.3892   -87.924529   -424.75443        0.998    -0.158682    -0.105788     0.052894 
+   99900    282.77917   -3831.5119    4321.3892    -83.36447   -405.35647        0.999    -0.158841    -0.105894     0.052947 
+  100000    317.98276    3771.4424    4321.3892   -56.696144    -418.7734            1       -0.159       -0.106        0.053 
+Loop time of 93.0112 on 4 procs for 100000 steps with 383 atoms
+
+Performance: 92.892 ns/day, 0.258 hours/ns, 1075.139 timesteps/s
+95.8% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 46.179     | 49.095     | 51.598     |  29.6 | 52.78
+Bond    | 7.6472     | 7.9701     | 8.3621     |  10.2 |  8.57
+Kspace  | 24.203     | 27.04      | 30.176     |  43.9 | 29.07
+Neigh   | 3.0042     | 3.0132     | 3.0219     |   0.5 |  3.24
+Comm    | 4.3207     | 4.3772     | 4.4554     |   2.6 |  4.71
+Output  | 0.022658   | 0.0522     | 0.1405     |  22.3 |  0.06
+Modify  | 1.033      | 1.0845     | 1.1318     |   4.2 |  1.17
+Other   |            | 0.3793     |            |       |  0.41
+
+Nlocal:        95.7500 ave         104 max          89 min
+Histogram: 1 0 1 0 0 0 1 0 0 1
+Nghost:        3288.50 ave        3291 max        3283 min
+Histogram: 1 0 0 0 0 0 0 1 0 2
+Neighs:         0.00000 ave           0 max           0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0.0000000
+Ave special neighs/atom = 4.7206266
+Neighbor list builds = 2992
+Dangerous builds = 0
+System init for write_data ...
+PPPM initialization ...
+  using 12-bit tables for long-range coulomb (src/kspace.cpp:339)
+  G vector (1/distance) = 0.28828666
+  grid = 10 10 10
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0027939412
+  estimated relative force accuracy = 8.4138709e-06
+  using double precision FFTW3
+  3d grid and FFT values/proc = 2448 300
+Total wall time: 0:01:33
diff --git a/examples/USER/fep/C7inEthanol/fep01/log.lammps b/examples/USER/fep/C7inEthanol/fep01/log.lammps
deleted file mode 100644
index fbd4a49a3e..0000000000
--- a/examples/USER/fep/C7inEthanol/fep01/log.lammps
+++ /dev/null
@@ -1,1125 +0,0 @@
-LAMMPS (27 Nov 2018)
-# LAMMPS atomistic input script
-
-echo		screen
-  orthogonal box = (-0.505141 -0.806203 -0.862753) to (15.7831 15.482 15.4255)
-  4 by 2 by 2 MPI processor grid
-WARNING: Pair style in data file differs from currently defined pair style (../read_data.cpp:580)
-  reading atoms ...
-  383 atoms
-  reading velocities ...
-  383 velocities
-  scanning bonds ...
-  4 = max bonds/atom
-  scanning angles ...
-  6 = max angles/atom
-  scanning dihedrals ...
-  9 = max dihedrals/atom
-  scanning impropers ...
-  4 = max impropers/atom
-  reading bonds ...
-  342 bonds
-  reading angles ...
-  562 angles
-  reading dihedrals ...
-  534 dihedrals
-  reading impropers ...
-  348 impropers
-  4 = max # of 1-2 neighbors
-  6 = max # of 1-3 neighbors
-  10 = max # of special neighbors
-PPPM initialization ...
-  using 12-bit tables for long-range coulomb (../kspace.cpp:321)
-  G vector (1/distance) = 0.288287
-  grid = 10 10 10
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.00279394
-  estimated relative force accuracy = 8.41388e-06
-  using double precision FFTs
-  3d grid and FFT values/proc = 1296 90
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 11.5
-  ghost atom cutoff = 11.5
-  binsize = 5.75, bins = 3 3 3
-  3 neighbor lists, perpetual/occasional/extra = 3 0 0
-  (1) pair lj/class2/coul/long, perpetual, skip from (3)
-      attributes: half, newton on
-      pair build: skip
-      stencil: none
-      bin: none
-  (2) pair lj/class2/coul/long/soft, perpetual, skip from (3)
-      attributes: half, newton on
-      pair build: skip
-      stencil: none
-      bin: none
-  (3) neighbor class addition, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 13.61 | 13.92 | 14.89 Mbytes
-Step S/CPU Temp Press Volume TotEng PotEng v_lambda v_q1 v_q2 v_q3 
-       0            0    301.82904     533.3184    4321.3892   -79.144423   -422.82793            1       -0.159       -0.106        0.053 
-     100    799.51858    297.06821    2966.9114    4321.3892   -67.550969   -405.81346        0.999    -0.158841    -0.105894     0.052947 
-     200    1111.1841    310.89475   -1076.6004    4321.3892   -32.998901   -387.00525        0.998    -0.158682    -0.105788     0.052894 
-     300    1459.1789    313.65424    320.85082    4321.3892   -29.026776   -386.17527        0.997    -0.158523    -0.105682     0.052841 
-     400    1415.1559    311.37233   -4525.9921    4321.3892   -43.910969   -398.46112        0.996    -0.158364    -0.105576     0.052788 
-     500    1489.9869    288.38744   -1783.6133    4321.3892   -59.978436    -388.3564        0.995    -0.158205     -0.10547     0.052735 
-     600    1372.2162    300.78589    2406.4287    4321.3892   -58.529306     -401.025        0.994    -0.158046    -0.105364     0.052682 
-     700    1273.4802    302.48787    1188.4083    4321.3892   -19.664773   -364.09847        0.993    -0.157887    -0.105258     0.052629 
-     800    1379.5701    324.19685     3525.573    4321.3892   -6.5601902   -375.71324        0.992    -0.157728    -0.105152     0.052576 
-     900    1417.4117    302.20264    580.80929    4321.3892   -31.492626   -375.60153        0.991    -0.157569    -0.105046     0.052523 
-    1000    1423.0943    288.09813   -3390.5518    4321.3892   -50.795041   -378.84358         0.99     -0.15741     -0.10494      0.05247 
-    1100    1339.6567    279.41478   -1585.8135    4321.3892   -65.305421   -383.46649        0.989    -0.157251    -0.104834     0.052417 
-    1200    1283.0804    297.57659   -5628.1846    4321.3892   -61.457533    -400.2989        0.988    -0.157092    -0.104728     0.052364 
-    1300    1374.8154    302.95867    2800.3971    4321.3892   -25.223933   -370.19371        0.987    -0.156933    -0.104622     0.052311 
-    1400    1548.7979    314.63757    169.32405    4321.3892   -9.2461401   -367.51433        0.986    -0.156774    -0.104516     0.052258 
-    1500    1543.4384    302.78598    2667.3171    4321.3892   -28.872419   -373.64556        0.985    -0.156615     -0.10441     0.052205 
-    1600    1505.9924     307.4754   -3144.1719    4321.3892   -42.805804   -392.91864        0.984    -0.156456    -0.104304     0.052152 
-    1700    1519.2347    291.11376   -51.878589    4321.3892   -44.622256    -376.1046        0.983    -0.156297    -0.104198     0.052099 
-    1800    1442.3107    297.91891    1568.4932    4321.3892   -38.314165   -377.54533        0.982    -0.156138    -0.104092     0.052046 
-    1900    1416.7513    299.44141   -3439.0539    4321.3892   -34.396006   -375.36079        0.981    -0.155979    -0.103986     0.051993 
-    2000    1320.1308    311.55135   -4036.9906    4321.3892   -38.635681   -393.38969         0.98     -0.15582     -0.10388      0.05194 
-    2100    1352.1874    294.77184    1722.2251    4321.3892   -52.682147   -388.32983        0.979    -0.155661    -0.103774     0.051887 
-    2200    1398.9382    275.77965   -798.41267    4321.3892   -87.333361   -401.35522        0.978    -0.155502    -0.103668     0.051834 
-    2300    1401.8526    288.31697    1440.4268    4321.3892   -95.443884    -423.7416        0.977    -0.155343    -0.103562     0.051781 
-    2400    1410.2793     300.6133    1047.3407    4321.3892   -67.450573   -409.74975        0.976    -0.155184    -0.103456     0.051728 
-    2500    1342.2665     304.4924    4512.7456    4321.3892   -46.485002   -393.20119        0.975    -0.155025     -0.10335     0.051675 
-    2600    1399.6709    304.59021   -1440.2459    4321.3892   -41.296463   -388.12403        0.974    -0.154866    -0.103244     0.051622 
-    2700    1393.5595    307.63992    1801.3517    4321.3892   -35.974699   -386.27487        0.973    -0.154707    -0.103138     0.051569 
-    2800    1416.1276    301.99824     680.3111    4321.3892   -37.283922   -381.16009        0.972    -0.154548    -0.103032     0.051516 
-    2900     1467.076    290.21584   -655.51621    4321.3892   -55.113989    -385.5739        0.971    -0.154389    -0.102926     0.051463 
-    3000    1507.7721    284.82664    2047.2406    4321.3892   -81.291143   -405.61453         0.97     -0.15423     -0.10282      0.05141 
-    3100    1470.3382    285.07726   -4149.6477    4321.3892   -85.012313   -409.62108        0.969    -0.154071    -0.102714     0.051357 
-    3200    1514.1911    299.64651    1428.5333    4321.3892   -52.958903   -394.15722        0.968    -0.153912    -0.102608     0.051304 
-    3300    1511.3429    311.60785    36.886282    4321.3892   -40.626937   -395.44527        0.967    -0.153753    -0.102502     0.051251 
-    3400    1570.8737    299.11947    3828.1184    4321.3892   -43.612199    -384.2104        0.966    -0.153594    -0.102396     0.051198 
-    3500    1588.4825    297.08441    2021.8438    4321.3892    -52.83333   -391.11427        0.965    -0.153435     -0.10229     0.051145 
-    3600    1514.3641    294.38448    510.47993    4321.3892   -76.148011   -411.35462        0.964    -0.153276    -0.102184     0.051092 
-    3700    1579.6325    267.42535    1976.3472    4321.3892   -92.292608   -396.80168        0.963    -0.153117    -0.102078     0.051039 
-    3800    1579.4417    305.93263   -2594.8587    4321.3892    -60.46367    -408.8198        0.962    -0.152958    -0.101972     0.050986 
-    3900    1556.0604    295.41636   -2413.3469    4321.3892   -39.598538   -375.98011        0.961    -0.152799    -0.101866     0.050933 
-    4000    1480.4195    291.39244     23.97447    4321.3892   -39.171532    -370.9712         0.96     -0.15264     -0.10176      0.05088 
-    4100    1427.5893    302.95007   -136.92129    4321.3892   -61.300632   -406.26062        0.959    -0.152481    -0.101654     0.050827 
-    4200    1507.0531     290.0336   -1924.0805    4321.3892    -78.49136   -408.74376        0.958    -0.152322    -0.101548     0.050774 
-    4300     1530.443    301.52983    1346.5118    4321.3892   -65.981817   -409.32462        0.957    -0.152163    -0.101442     0.050721 
-    4400    1522.4039    296.09695    2033.2832    4321.3892   -38.949103   -376.10565        0.956    -0.152004    -0.101336     0.050668 
-    4500    1469.3288    299.67261   -2870.5264    4321.3892   -36.881907   -378.10995        0.955    -0.151845     -0.10123     0.050615 
-    4600    1476.1078    317.35258   -43.577562    4321.3892   -46.136233   -407.49591        0.954    -0.151686    -0.101124     0.050562 
-    4700    1521.8164    285.69675   -2599.4101    4321.3892    -67.71719   -393.03135        0.953    -0.151527    -0.101018     0.050509 
-    4800    1567.0075    297.89711   -3002.7695    4321.3892   -82.138424   -421.34476        0.952    -0.151368    -0.100912     0.050456 
-    4900    1603.8725    292.54174    392.88991    4321.3892   -77.729344   -410.83769        0.951    -0.151209    -0.100806     0.050403 
-    5000    1596.5842    324.83308    522.49599    4321.3892   -37.736703    -407.6142         0.95     -0.15105      -0.1007      0.05035 
-    5100    1606.1392     312.9193    -878.4909    4321.3892   -35.650262   -391.96191        0.949    -0.150891    -0.100594     0.050297 
-    5200    1596.9711    301.10369    4932.6479    4321.3892    -53.77998   -396.63755        0.948    -0.150732    -0.100488     0.050244 
-    5300      1465.77    299.48781   -279.78852    4321.3892   -74.767934   -415.78555        0.947    -0.150573    -0.100382     0.050191 
-    5400    1373.2951    283.80778   -213.42159    4321.3892   -98.619463   -421.78271        0.946    -0.150414    -0.100276     0.050138 
-    5500    1420.5231    264.12997   -2228.6488    4321.3892   -130.10614   -430.86286        0.945    -0.150255     -0.10017     0.050085 
-    5600    1515.9938    266.04428   -2171.6706    4321.3892   -108.55638   -411.49288        0.944    -0.150096    -0.100064     0.050032 
-    5700      1549.72    276.23021    1058.2904    4321.3892    -77.55162   -392.08652        0.943    -0.149937    -0.099958     0.049979 
-    5800    1522.7747    296.33023    2834.8108    4321.3892   -52.620617    -390.0428        0.942    -0.149778    -0.099852     0.049926 
-    5900    1501.6416    310.56588    2024.1237    4321.3892   -35.466522    -389.0984        0.941    -0.149619    -0.099746     0.049873 
-    6000    1518.1573    305.31866    90.498107    4321.3892   -37.024388   -384.68142         0.94     -0.14946     -0.09964      0.04982 
-    6100    1492.5011    298.08903    1653.7952    4321.3892   -59.680839    -399.1057        0.939    -0.149301    -0.099534     0.049767 
-    6200     1441.766    282.17236   -1566.1626    4321.3892   -77.565829   -398.86687        0.938    -0.149142    -0.099428     0.049714 
-    6300    1425.2832    297.96681   -2194.5697    4321.3892   -58.623811   -397.90951        0.937    -0.148983    -0.099322     0.049661 
-    6400    1555.6883    320.41355    286.39321    4321.3892   -19.662831   -384.50795        0.936    -0.148824    -0.099216     0.049608 
-    6500    1569.0293    301.95644   -1411.1846    4321.3892    -24.09389   -367.92246        0.935    -0.148665     -0.09911     0.049555 
-    6600    1459.2486    303.94603    428.05651    4321.3892   -48.559803   -394.65386        0.934    -0.148506    -0.099004     0.049502 
-    6700    1407.3379    307.53794     1933.383    4321.3892   -65.054887   -415.23894        0.933    -0.148347    -0.098898     0.049449 
-    6800    1396.4378    283.43758   -1552.7689    4321.3892   -67.772351   -390.51406        0.932    -0.148188    -0.098792     0.049396 
-    6900     1312.334    294.20856   -86.309891    4321.3892   -60.748487   -395.75478        0.931    -0.148029    -0.098686     0.049343 
-    7000    1328.9804    309.35057   -1620.5208    4321.3892   -35.894847   -388.14288         0.93     -0.14787     -0.09858      0.04929 
-    7100    1271.3608    307.56399   -1880.8175    4321.3892   -18.413736   -368.62745        0.929    -0.147711    -0.098474     0.049237 
-    7200    1280.4326    306.93914   -851.36608    4321.3892   -46.917022   -396.41924        0.928    -0.147552    -0.098368     0.049184 
-    7300    1365.3317     299.9729    828.31029    4321.3892   -75.239942   -416.80992        0.927    -0.147393    -0.098262     0.049131 
-    7400    1450.2442    315.71577   -2258.2975    4321.3892   -77.889538   -437.38543        0.926    -0.147234    -0.098156     0.049078 
-    7500    1506.8723    300.07141   -1066.1338    4321.3892   -81.309686   -422.99183        0.925    -0.147075     -0.09805     0.049025 
-    7600    1479.5677    300.46763    2522.7745    4321.3892   -59.141607   -401.27491        0.924    -0.146916    -0.097944     0.048972 
-    7700    1486.7071    313.96637    534.54997    4321.3892   -32.408256   -389.91217        0.923    -0.146757    -0.097838     0.048919 
-    7800    1460.0973     321.9645    5106.3828    4321.3892   -36.110275   -402.72141        0.922    -0.146598    -0.097732     0.048866 
-    7900    1473.6768    307.50736   -3942.5615    4321.3892   -65.330897   -415.48013        0.921    -0.146439    -0.097626     0.048813 
-    8000    1504.0498    294.39848   -1832.9535    4321.3892   -70.459732   -405.68229         0.92     -0.14628     -0.09752      0.04876 
-    8100    1468.7781    304.28718   -189.43195    4321.3892   -55.133331   -401.61584        0.919    -0.146121    -0.097414     0.048707 
-    8200    1557.1646    319.02283    4230.5317    4321.3892   -47.629777   -410.89132        0.918    -0.145962    -0.097308     0.048654 
-    8300    1556.6952     293.4999    181.18352    4321.3892   -69.981799   -404.18117        0.917    -0.145803    -0.097202     0.048601 
-    8400    1451.0615    274.30746    1400.9176    4321.3892   -92.417033   -404.76255        0.916    -0.145644    -0.097096     0.048548 
-    8500    1390.1269    299.11094   -1413.3952    4321.3892   -73.457265   -414.04575        0.915    -0.145485     -0.09699     0.048495 
-    8600    1526.8274    293.96637   -966.76211    4321.3892   -62.221729   -396.95226        0.914    -0.145326    -0.096884     0.048442 
-    8700    1502.3239    300.59003    2603.3929    4321.3892   -51.141883   -393.41456        0.913    -0.145167    -0.096778     0.048389 
-    8800    1477.6603    308.15475   -3167.6166    4321.3892   -51.633564   -402.51996        0.912    -0.145008    -0.096672     0.048336 
-    8900    1404.4793    281.16982    486.65033    4321.3892   -84.815835   -404.97531        0.911    -0.144849    -0.096566     0.048283 
-    9000    1424.7846    298.03984   -324.86358    4321.3892   -100.12166   -439.49052         0.91     -0.14469     -0.09646      0.04823 
-    9100    1459.1724    296.61591    2439.8998    4321.3892   -85.458332    -423.2058        0.909    -0.144531    -0.096354     0.048177 
-    9200    1531.9879    285.76254   -703.26192    4321.3892    -70.24585   -395.63492        0.908    -0.144372    -0.096248     0.048124 
-    9300    1531.1159    309.08622    480.80176    4321.3892   -59.014943   -410.96197        0.907    -0.144213    -0.096142     0.048071 
-    9400    1364.9221    302.81366    4047.2007    4321.3892   -46.537085   -391.34175        0.906    -0.144054    -0.096036     0.048018 
-    9500    1319.5761    315.47312   -2178.3733    4321.3892   -40.286299    -399.5059        0.905    -0.143895     -0.09593     0.047965 
-    9600    1391.9897    283.75501    5823.4447    4321.3892   -60.734392   -383.83755        0.904    -0.143736    -0.095824     0.047912 
-    9700    1404.1358    290.17475   -1708.2225    4321.3892   -80.431455   -410.84458        0.903    -0.143577    -0.095718     0.047859 
-    9800    1445.6242    292.05836     44.59996    4321.3892   -62.767593   -395.32553        0.902    -0.143418    -0.095612     0.047806 
-    9900    1365.5774    298.31941   -223.25286    4321.3892   -35.976309    -375.6635        0.901    -0.143259    -0.095506     0.047753 
-   10000    1343.7083    299.18429    1708.9208    4321.3892   -34.382217   -375.05423          0.9      -0.1431      -0.0954       0.0477 
-   10100    1282.9797    308.71854   -652.52818    4321.3892   -46.004329    -397.5327        0.899    -0.142941    -0.095294     0.047647 
-   10200    1278.3479    312.09094    2652.1454    4321.3892    -67.04801   -422.41643        0.898    -0.142782    -0.095188     0.047594 
-   10300    1253.7734    284.06759    4280.0315    4321.3892   -101.02383   -424.48292        0.897    -0.142623    -0.095082     0.047541 
-   10400    1213.7166    279.67797    3325.4782    4321.3892    -118.3233   -436.78406        0.896    -0.142464    -0.094976     0.047488 
-   10500    1328.4058    300.54216     4902.639    4321.3892   -84.105683   -426.32386        0.895    -0.142305     -0.09487     0.047435 
-   10600    1465.8074    301.81404   -2332.3657    4321.3892   -68.683729   -412.35015        0.894    -0.142146    -0.094764     0.047382 
-   10700    1497.7154    299.59422    -974.5001    4321.3892   -48.852191   -389.99098        0.893    -0.141987    -0.094658     0.047329 
-   10800    1508.0315    297.19353   -2907.1175    4321.3892   -32.148071   -370.55326        0.892    -0.141828    -0.094552     0.047276 
-   10900    1506.1204    313.07882    2531.8457    4321.3892    -35.85479   -392.34808        0.891    -0.141669    -0.094446     0.047223 
-   11000       1485.6    299.93491   -671.40624    4321.3892   -69.205125   -410.73184         0.89     -0.14151     -0.09434      0.04717 
-   11100    1508.5851    288.40496    1294.2822    4321.3892   -77.440587    -405.8385        0.889    -0.141351    -0.094234     0.047117 
-   11200    1474.6083    290.25797    2987.3865    4321.3892    -72.14407   -402.65195        0.888    -0.141192    -0.094128     0.047064 
-   11300    1519.2505    289.05307   -2966.9913    4321.3892   -58.245234   -387.38113        0.887    -0.141033    -0.094022     0.047011 
-   11400    1462.5515    311.58023    -276.8416    4321.3892   -42.351822   -397.13871        0.886    -0.140874    -0.093916     0.046958 
-   11500    1475.7244    307.61084    2290.9877    4321.3892   -48.393446    -398.6605        0.885    -0.140715     -0.09381     0.046905 
-   11600    1468.7527    296.95781   -803.58343    4321.3892   -64.065362   -402.20214        0.884    -0.140556    -0.093704     0.046852 
-   11700    1495.5499     272.8082    1850.6135    4321.3892   -78.218691   -388.85705        0.883    -0.140397    -0.093598     0.046799 
-   11800    1476.2318     312.6592     3001.618    4321.3892   -47.892144   -403.90762        0.882    -0.140238    -0.093492     0.046746 
-   11900    1445.4409    313.62658   -1689.0219    4321.3892   -31.056706    -388.1737        0.881    -0.140079    -0.093386     0.046693 
-   12000    1440.4924    302.97275    620.04023    4321.3892    -48.25552   -393.24133         0.88     -0.13992     -0.09328      0.04664 
-   12100    1466.3791    291.42456   -122.21844    4321.3892   -65.244678   -397.08092        0.879    -0.139761    -0.093174     0.046587 
-   12200    1372.8119    295.25634   -468.12311    4321.3892   -74.393155   -410.59253        0.878    -0.139602    -0.093068     0.046534 
-   12300    1463.0819    297.06434    -3829.052    4321.3892   -75.441852   -413.69993        0.877    -0.139443    -0.092962     0.046481 
-   12400    1405.0799    298.62743    4292.7505    4321.3892   -58.637954   -398.67588        0.876    -0.139284    -0.092856     0.046428 
-   12500    1447.8319    325.69871   -1542.3571    4321.3892   -34.894417   -405.75758        0.875    -0.139125     -0.09275     0.046375 
-   12600    1582.0637     314.7589   -145.67134    4321.3892   -38.271649   -396.67799        0.874    -0.138966    -0.092644     0.046322 
-   12700    1522.5446    290.57958   -6210.2061    4321.3892   -69.834003   -400.70809        0.873    -0.138807    -0.092538     0.046269 
-   12800    1422.2014    310.50159   -988.79272    4321.3892   -73.672571   -427.23124        0.872    -0.138648    -0.092432     0.046216 
-   12900    1348.5691    297.20165    2670.8527    4321.3892   -66.793998   -405.20843        0.871    -0.138489    -0.092326     0.046163 
-   13000    1167.9127    297.59296   -5707.7473    4321.3892   -58.116875   -396.97688         0.87     -0.13833     -0.09222      0.04611 
-   13100    1116.8856    303.87235    2720.6474    4321.3892   -53.019804   -399.02996        0.869    -0.138171    -0.092114     0.046057 
-   13200    1093.7912    297.08227     -3447.08    4321.3892   -52.126306   -390.40481        0.868    -0.138012    -0.092008     0.046004 
-   13300    1111.8549    304.87324    837.71201    4321.3892   -56.938878   -404.08873        0.867    -0.137853    -0.091902     0.045951 
-   13400      1185.52    295.71627   -1690.5318    4321.3892   -64.452351   -401.17543        0.866    -0.137694    -0.091796     0.045898 
-   13500    1202.3081    303.17794   -823.49168    4321.3892   -70.380678   -415.60014        0.865    -0.137535     -0.09169     0.045845 
-   13600    1236.2635    297.94265   -4363.6264    4321.3892    -67.89628   -407.15447        0.864    -0.137376    -0.091584     0.045792 
-   13700    1175.5566    297.93837   -858.47349    4321.3892   -65.744991    -404.9983        0.863    -0.137217    -0.091478     0.045739 
-   13800    1114.0434    308.64566    4236.3317    4321.3892   -61.568294   -413.01368        0.862    -0.137058    -0.091372     0.045686 
-   13900    1161.0874    293.79546   -5285.5947    4321.3892   -45.962415   -380.49833        0.861    -0.136899    -0.091266     0.045633 
-   14000    1182.9257     317.3683    5742.7486    4321.3892   -21.262636   -382.64022         0.86     -0.13674     -0.09116      0.04558 
-   14100    1225.0526    308.56488   -5126.5601    4321.3892   -24.543463   -375.89687        0.859    -0.136581    -0.091054     0.045527 
-   14200    1153.1328    312.50717   -2967.7283    4321.3892   -60.266416   -416.10878        0.858    -0.136422    -0.090948     0.045474 
-   14300    1146.2023     280.3445    1161.8108    4321.3892   -69.486462   -388.70617        0.857    -0.136263    -0.090842     0.045421 
-   14400    1048.1464    298.02449     223.2749    4321.3892   -54.587909   -393.93929        0.856    -0.136104    -0.090736     0.045368 
-   14500     1070.075    312.49431    5073.2368    4321.3892   -34.587521   -390.41524        0.855    -0.135945     -0.09063     0.045315 
-   14600    1100.5549    311.79571   -1064.3385    4321.3892   -35.289832   -390.32208        0.854    -0.135786    -0.090524     0.045262 
-   14700    1141.1659    307.51884   -3133.3242    4321.3892   -55.875888    -406.0382        0.853    -0.135627    -0.090418     0.045209 
-   14800    1073.1447    291.30857    1547.0991    4321.3892   -64.340939   -396.04511        0.852    -0.135468    -0.090312     0.045156 
-   14900    1123.2553    291.73711   -2802.8061    4321.3892   -54.421905   -386.61403        0.851    -0.135309    -0.090206     0.045103 
-   15000     1114.115    307.84429   -1364.0879    4321.3892   -33.109336   -383.64222         0.85     -0.13515      -0.0901      0.04505 
-   15100    1164.6567    300.94823    -2069.528    4321.3892   -35.105444   -377.78599        0.849    -0.134991    -0.089994     0.044997 
-   15200    1184.8632     299.9947    2344.5372    4321.3892   -66.859769   -408.45457        0.848    -0.134832    -0.089888     0.044944 
-   15300    1133.0897    284.53436    2090.3525    4321.3892   -79.072232   -403.06281        0.847    -0.134673    -0.089782     0.044891 
-   15400    1145.1322    289.84745   -1971.5776    4321.3892   -68.284194   -398.32463        0.846    -0.134514    -0.089676     0.044838 
-   15500    1222.2926    295.29948    2244.7691    4321.3892   -53.884117   -390.13261        0.845    -0.134355     -0.08957     0.044785 
-   15600    1251.4967    304.81618   -1953.7928    4321.3892   -38.604608   -385.68948        0.844    -0.134196    -0.089464     0.044732 
-   15700    1240.8469    303.46279    826.91683    4321.3892   -30.607525   -376.15133        0.843    -0.134037    -0.089358     0.044679 
-   15800    1219.1611    319.00067   -1882.5451    4321.3892  -0.73884969   -363.97516        0.842    -0.133878    -0.089252     0.044626 
-   15900    1144.2072    335.88205   -2136.2347    4321.3892     2.110362   -380.34827        0.841    -0.133719    -0.089146     0.044573 
-   16000    1240.2659    305.70264    774.86413    4321.3892   -34.125517   -382.21977         0.84     -0.13356     -0.08904      0.04452 
-   16100    1391.7542    287.34396   -1075.3773    4321.3892    -52.59834   -379.78812        0.839    -0.133401    -0.088934     0.044467 
-   16200    1369.7226    290.97976    4455.7316    4321.3892   -63.473331   -394.80309        0.838    -0.133242    -0.088828     0.044414 
-   16300    1316.9074    284.33437   -3479.2716    4321.3892   -72.185243    -395.9481        0.837    -0.133083    -0.088722     0.044361 
-   16400    1259.0753    290.72643    658.74002    4321.3892    -69.16996   -400.21126        0.836    -0.132924    -0.088616     0.044308 
-   16500    1177.4315    298.63425    2602.0401    4321.3892   -40.303268   -380.34896        0.835    -0.132765     -0.08851     0.044255 
-   16600    1189.6838    321.66061   -2924.4672    4321.3892   -27.148933   -393.41403        0.834    -0.132606    -0.088404     0.044202 
-   16700    1208.7035    304.84052    3402.9152    4321.3892   -46.461362   -393.57395        0.833    -0.132447    -0.088298     0.044149 
-   16800     1212.786    279.96838   -31.755067    4321.3892   -71.104128   -389.89556        0.832    -0.132288    -0.088192     0.044096 
-   16900    1209.7139    313.41749   -1457.8898    4321.3892   -69.242419   -426.12134        0.831    -0.132129    -0.088086     0.044043 
-   17000    1238.1275    293.25744    2783.1552    4321.3892   -64.082981   -398.00627         0.83     -0.13197     -0.08798      0.04399 
-   17100    1172.8856    298.05147   -2417.1006    4321.3892   -59.484397    -398.8665        0.829    -0.131811    -0.087874     0.043937 
-   17200    1179.4476    289.85397   -847.04845    4321.3892   -60.792064   -390.83992        0.828    -0.131652    -0.087768     0.043884 
-   17300    1233.4856     292.7474    2406.1463    4321.3892   -55.682432   -389.02495        0.827    -0.131493    -0.087662     0.043831 
-   17400     1213.699    310.39453    4068.6111    4321.3892   -41.927296   -395.36406        0.826    -0.131334    -0.087556     0.043778 
-   17500     1261.096    310.77669   -1741.8794    4321.3892   -39.991758   -393.86368        0.825    -0.131175     -0.08745     0.043725 
-   17600     1304.102    296.18009   -501.91042    4321.3892   -68.374229   -405.62545        0.824    -0.131016    -0.087344     0.043672 
-   17700    1290.1381    284.10525   -3320.2214    4321.3892   -87.315777   -410.81774        0.823    -0.130857    -0.087238     0.043619 
-   17800    1394.2427    294.71923    986.86455    4321.3892   -80.410117    -415.9979        0.822    -0.130698    -0.087132     0.043566 
-   17900    1370.9549    297.02564    4129.2371    4321.3892   -55.220422   -393.43444        0.821    -0.130539    -0.087026     0.043513 
-   18000    1258.6911    307.46081    4318.6981    4321.3892     -50.8644   -400.96063         0.82     -0.13038     -0.08692      0.04346 
-   18100    1359.2081     304.8455    263.08921    4321.3892   -44.474014   -391.59227        0.819    -0.130221    -0.086814     0.043407 
-   18200    1429.6085    295.04443    1256.3628    4321.3892   -33.505885   -369.46397        0.818    -0.130062    -0.086708     0.043354 
-   18300    1366.6088    289.63599     -2161.05    4321.3892   -30.892209   -360.69186        0.817    -0.129903    -0.086602     0.043301 
-   18400    1303.4786    296.36887   -1846.2247    4321.3892   -40.773084   -378.23926        0.816    -0.129744    -0.086496     0.043248 
-   18500    1169.3623    293.93601     1944.684    4321.3892   -60.858162   -395.55411        0.815    -0.129585     -0.08639     0.043195 
-   18600    1161.6407    292.34389    3029.9102    4321.3892   -77.951818   -410.83487        0.814    -0.129426    -0.086284     0.043142 
-   18700    1169.6844    285.76174    3134.5812    4321.3892   -91.447518   -416.83568        0.813    -0.129267    -0.086178     0.043089 
-   18800    1191.1333    286.48252   -1858.9691    4321.3892   -79.472587   -405.68148        0.812    -0.129108    -0.086072     0.043036 
-   18900    1156.0333     296.9935    3536.3454    4321.3892   -43.103317   -381.28073        0.811    -0.128949    -0.085966     0.042983 
-   19000    1103.9581    325.87338   -1431.0285    4321.3892    -35.23606   -406.29812         0.81     -0.12879     -0.08586      0.04293 
-   19100    1116.3523    304.94286     1086.042    4321.3892   -49.673636   -396.90275        0.809    -0.128631    -0.085754     0.042877 
-   19200    1112.7042    276.91079    953.34225    4321.3892   -75.261453   -390.57131        0.808    -0.128472    -0.085648     0.042824 
-   19300    1062.7683    304.21126    246.60379    4321.3892    -84.94467   -431.34074        0.807    -0.128313    -0.085542     0.042771 
-   19400    1060.0931    288.98987   -1586.2189    4321.3892   -77.160065     -406.224        0.806    -0.128154    -0.085436     0.042718 
-   19500    1093.3706    306.09827   -622.62184    4321.3892   -45.071662    -393.6164        0.805    -0.127995     -0.08533     0.042665 
-   19600    1131.8671    312.95674   -962.12615    4321.3892   -27.889216    -384.2435        0.804    -0.127836    -0.085224     0.042612 
-   19700    1082.8301    307.15807    606.37667    4321.3892   -43.610608   -393.36211        0.803    -0.127677    -0.085118     0.042559 
-   19800    1125.3684    290.93294    4747.3332    4321.3892   -73.368119   -404.64457        0.802    -0.127518    -0.085012     0.042506 
-   19900    1157.3181    304.90811   -9.7680339    4321.3892   -70.397459   -417.58701        0.801    -0.127359    -0.084906     0.042453 
-   20000     1226.659    297.36504    267.49004    4321.3892   -53.416817   -392.01731          0.8      -0.1272      -0.0848       0.0424 
-   20100    1187.6033    309.36448   -699.31156    4321.3892    -52.75135   -405.01522        0.799    -0.127041    -0.084694     0.042347 
-   20200    1186.4985    288.79174   -2596.8801    4321.3892   -64.389978    -393.2283        0.798    -0.126882    -0.084588     0.042294 
-   20300    1188.3024    287.06357    1254.6686    4321.3892   -60.836497   -387.70702        0.797    -0.126723    -0.084482     0.042241 
-   20400    1208.7272    306.38942    362.79122    4321.3892   -17.314665   -366.19094        0.796    -0.126564    -0.084376     0.042188 
-   20500    1326.2146    317.17793   -308.85943    4321.3892   -17.684634   -378.84545        0.795    -0.126405     -0.08427     0.042135 
-   20600    1320.3025     298.7281    3540.9569    4321.3892   -47.095036    -387.2476        0.794    -0.126246    -0.084164     0.042082 
-   20700    1452.7124    304.09855    -1055.223    4321.3892   -65.499228   -411.76696        0.793    -0.126087    -0.084058     0.042029 
-   20800    1488.5799    292.85356    5644.6383    4321.3892   -64.552459   -398.01585        0.792    -0.125928    -0.083952     0.041976 
-   20900     1497.926    308.55708   -1163.5757    4321.3892   -46.313545   -397.65806        0.791    -0.125769    -0.083846     0.041923 
-   21000    1502.9589    323.70537    2412.1226    4321.3892   -18.022459   -386.61587         0.79     -0.12561     -0.08374      0.04187 
-   21100    1390.5107    317.13265    62.524255    4321.3892    5.0613693   -356.04788        0.789    -0.125451    -0.083634     0.041817 
-   21200    1412.1218    311.47714   -2977.4167    4321.3892   -35.352091   -390.02159        0.788    -0.125292    -0.083528     0.041764 
-   21300    1421.9294    282.57108    3887.2085    4321.3892   -51.276835   -373.03189        0.787    -0.125133    -0.083422     0.041711 
-   21400    1444.7274     302.0349    2186.2322    4321.3892   -51.509822   -395.42773        0.786    -0.124974    -0.083316     0.041658 
-   21500    1427.3159    304.70461    1837.9402    4321.3892   -43.899246   -390.85707        0.785    -0.124815     -0.08321     0.041605 
-   21600    1360.3787    311.38462     519.1464    4321.3892   -41.841973   -396.40612        0.784    -0.124656    -0.083104     0.041552 
-   21700    1339.7688    309.03045   -2149.5652    4321.3892   -60.078766    -411.9623        0.783    -0.124497    -0.082998     0.041499 
-   21800    1331.2977    281.16231    1283.3741    4321.3892   -82.921144   -403.07208        0.782    -0.124338    -0.082892     0.041446 
-   21900    1289.5255    284.24408   -1374.6307    4321.3892   -69.856777   -393.51683        0.781    -0.124179    -0.082786     0.041393 
-   22000    1229.6526    307.83252     83.65886    4321.3892   -45.078967   -395.59845         0.78     -0.12402     -0.08268      0.04134 
-   22100    1247.7477     290.7094   -2361.7754    4321.3892   -43.135688    -374.1576        0.779    -0.123861    -0.082574     0.041287 
-   22200    1209.5132    312.26215    3660.4257    4321.3892   -49.010815   -404.57418        0.778    -0.123702    -0.082468     0.041234 
-   22300    1196.0989    294.24094   -2791.8484    4321.3892   -60.459176   -395.50234        0.777    -0.123543    -0.082362     0.041181 
-   22400    1333.7362    301.88122     1108.368    4321.3892   -71.185538   -414.92846        0.776    -0.123384    -0.082256     0.041128 
-   22500    1364.4108    292.94974   -1250.9244    4321.3892   -68.309337   -401.88225        0.775    -0.123225     -0.08215     0.041075 
-   22600    1442.2675    300.98285    808.37744    4321.3892   -25.324579   -368.04455        0.774    -0.123066    -0.082044     0.041022 
-   22700    1501.0846    324.69359   -1190.1385    4321.3892   -24.114974   -393.83365        0.773    -0.122907    -0.081938     0.040969 
-   22800    1474.9403    300.33458   -1466.1376    4321.3892   -57.925163   -399.90697        0.772    -0.122748    -0.081832     0.040916 
-   22900    1569.9331    298.79394    644.70397    4321.3892   -70.055371    -410.2829        0.771    -0.122589    -0.081726     0.040863 
-   23000    1465.4553    301.21472    361.82149    4321.3892   -67.429306   -410.41331         0.77     -0.12243     -0.08162      0.04081 
-   23100    1419.6441    290.57376   -587.38256    4321.3892   -50.799621   -381.66708        0.769    -0.122271    -0.081514     0.040757 
-   23200     1368.865    311.70909   -2238.6641    4321.3892   -17.684756   -372.61837        0.768    -0.122112    -0.081408     0.040704 
-   23300    1336.8213    323.14446    93.895987    4321.3892   -16.467863   -384.42258        0.767    -0.121953    -0.081302     0.040651 
-   23400    1360.8315    298.57424    1516.6034    4321.3892   -40.814839    -380.7922        0.766    -0.121794    -0.081196     0.040598 
-   23500     1351.539     303.7375    -404.0141    4321.3892   -61.007777   -406.86438        0.765    -0.121635     -0.08109     0.040545 
-   23600    1363.6881    300.80512     472.8006    4321.3892   -58.927373   -401.44496        0.764    -0.121476    -0.080984     0.040492 
-   23700    1471.6837    284.27265     4524.524    4321.3892   -57.019311   -380.71188        0.763    -0.121317    -0.080878     0.040439 
-   23800    1458.2836    311.35475    2958.1711    4321.3892   -36.757198   -391.28733        0.762    -0.121158    -0.080772     0.040386 
-   23900    1475.3449    314.19056   -5056.1931    4321.3892   -10.631246   -368.39043        0.761    -0.120999    -0.080666     0.040333 
-   24000    1427.5747    320.97357    4016.7518    4321.3892   -12.336437   -377.81924         0.76     -0.12084     -0.08056      0.04028 
-   24100    1253.7445    281.45033   -684.85249    4321.3892   -56.783742   -377.26263        0.759    -0.120681    -0.080454     0.040227 
-   24200    1304.6199    288.86266   -3435.8033    4321.3892   -66.758372   -395.67745        0.758    -0.120522    -0.080348     0.040174 
-   24300    1316.3365    289.94297   -1962.8339    4321.3892   -49.635887   -379.78509        0.757    -0.120363    -0.080242     0.040121 
-   24400     1349.931    303.90991    1167.3818    4321.3892    -27.35888   -373.41181        0.756    -0.120204    -0.080136     0.040068 
-   24500    1311.5021    317.81796   -2853.2683    4321.3892   -28.467155   -390.35676        0.755    -0.120045     -0.08003     0.040015 
-   24600    1301.5314    297.52941   -2636.4547    4321.3892   -41.933373   -380.72102        0.754    -0.119886    -0.079924     0.039962 
-   24700    1274.6876    297.62619    1015.9082    4321.3892   -79.429899   -418.32775        0.753    -0.119727    -0.079818     0.039909 
-   24800    1309.5668     272.1133   -5112.7843    4321.3892   -95.314069   -405.16117        0.752    -0.119568    -0.079712     0.039856 
-   24900    1267.9231    304.24669    2027.0979    4321.3892   -73.446014   -419.88242        0.751    -0.119409    -0.079606     0.039803 
-   25000    1257.2762    304.19748    1297.1305    4321.3892   -49.738555   -396.11893         0.75     -0.11925      -0.0795      0.03975 
-   25100    1173.3986    293.85485   -1475.2161    4321.3892    -43.74911   -378.35265        0.749    -0.119091    -0.079394     0.039697 
-   25200     1173.843     298.1298    2597.8521    4321.3892    -40.67815   -380.14944        0.748    -0.118932    -0.079288     0.039644 
-   25300    1136.7181    293.32335   -853.66595    4321.3892   -66.321484   -400.31982        0.747    -0.118773    -0.079182     0.039591 
-   25400     1141.687    283.44438    4228.0305    4321.3892   -85.802063   -408.55151        0.746    -0.118614    -0.079076     0.039538 
-   25500    1122.8881    277.74514    -276.2015    4321.3892   -67.561071   -383.82098        0.745    -0.118455     -0.07897     0.039485 
-   25600    1209.4385    301.87174    1230.8279    4321.3892   -41.558744   -385.29087        0.744    -0.118296    -0.078864     0.039432 
-   25700    1379.9686    320.34652   -2536.8067    4321.3892   -39.616657   -404.38544        0.743    -0.118137    -0.078758     0.039379 
-   25800    1506.8861     289.8209   -1053.8077    4321.3892   -43.250299   -373.26051        0.742    -0.117978    -0.078652     0.039326 
-   25900    1393.0407    299.45019   -2853.9015    4321.3892   -60.337778   -401.31256        0.741    -0.117819    -0.078546     0.039273 
-   26000     1360.867    274.31128   -4562.0627    4321.3892   -91.584464   -403.93434         0.74     -0.11766     -0.07844      0.03922 
-   26100    1306.3464    274.58682    1939.1072    4321.3892   -89.583065   -402.24668        0.739    -0.117501    -0.078334     0.039167 
-   26200    1325.3433    312.73933    2947.9268    4321.3892   -54.119408   -410.22613        0.738    -0.117342    -0.078228     0.039114 
-   26300    1299.4842    302.43209   -359.01193    4321.3892   -45.019773   -389.38996        0.737    -0.117183    -0.078122     0.039061 
-   26400    1394.3129    308.59768     3228.774    4321.3892   -32.055346    -383.4461        0.736    -0.117024    -0.078016     0.039008 
-   26500    1387.0878    311.28125   -4415.4236    4321.3892   -27.035841   -381.48229        0.735    -0.116865     -0.07791     0.038955 
-   26600    1339.7899    301.05145    1333.2112    4321.3892     -48.6348   -391.43289        0.734    -0.116706    -0.077804     0.038902 
-   26700    1383.2241    289.61019    1545.4903    4321.3892   -75.108734     -404.879        0.733    -0.116547    -0.077698     0.038849 
-   26800    1346.8674    283.59734   -2201.4288    4321.3892   -67.477108   -390.40074        0.732    -0.116388    -0.077592     0.038796 
-   26900    1313.5696    285.38026    2394.8877    4321.3892   -48.025464   -372.97925        0.731    -0.116229    -0.077486     0.038743 
-   27000    1316.6099     296.0431   -1943.8395    4321.3892   -38.724741   -375.81997         0.73     -0.11607     -0.07738      0.03869 
-   27100    1327.3095    312.97748    750.88589    4321.3892   -34.779432   -391.15732        0.729    -0.115911    -0.077274     0.038637 
-   27200     1334.798    293.69275    2740.9447    4321.3892   -39.567954   -373.98692        0.728    -0.115752    -0.077168     0.038584 
-   27300    1294.2636    284.74637   -1613.6352    4321.3892    -64.18333   -388.41531        0.727    -0.115593    -0.077062     0.038531 
-   27400    1307.2397    291.35153   -2801.7693    4321.3892   -79.186599   -410.93968        0.726    -0.115434    -0.076956     0.038478 
-   27500    1385.9648    296.07087    1700.8008    4321.3892    -66.23954   -403.36639        0.725    -0.115275     -0.07685     0.038425 
-   27600    1487.8829    302.35922    92.308839    4321.3892   -28.814634   -373.10184        0.724    -0.115116    -0.076744     0.038372 
-   27700    1534.6253    311.78126    824.32852    4321.3892   -29.900051   -384.91584        0.723    -0.114957    -0.076638     0.038319 
-   27800    1464.2956    313.82787    1050.1162    4321.3892   -44.438164   -401.78437        0.722    -0.114798    -0.076532     0.038266 
-   27900     1508.456    309.38859     4140.299    4321.3892   -55.029286   -407.32062        0.721    -0.114639    -0.076426     0.038213 
-   28000    1430.6249    295.09738   -790.42573    4321.3892   -51.365239    -387.3836         0.72     -0.11448     -0.07632      0.03816 
-   28100    1371.3222     306.6308    7616.3571    4321.3892   -46.265553   -395.41668        0.719    -0.114321    -0.076214     0.038107 
-   28200    1334.7038     302.8113   -2708.2421    4321.3892   -48.329691   -393.13166        0.718    -0.114162    -0.076108     0.038054 
-   28300    1291.1724    295.36563   -297.25687    4321.3892   -48.639957   -384.96378        0.717    -0.114003    -0.076002     0.038001 
-   28400    1297.3452     303.6831    1952.3715    4321.3892   -50.605678   -396.40034        0.716    -0.113844    -0.075896     0.037948 
-   28500    1258.3261    296.57541    3068.4538    4321.3892   -52.238087   -389.93944        0.715    -0.113685     -0.07579     0.037895 
-   28600    1279.5702    291.49088   -653.07362    4321.3892   -51.903738    -383.8155        0.714    -0.113526    -0.075684     0.037842 
-   28700     1270.405    308.30108    4199.4232    4321.3892   -41.702576    -392.7556        0.713    -0.113367    -0.075578     0.037789 
-   28800     1455.209    317.13134    1274.7964    4321.3892   -22.935115   -384.04288        0.712    -0.113208    -0.075472     0.037736 
-   28900     1462.565    300.71664    594.13522    4321.3892   -20.289494   -362.70634        0.711    -0.113049    -0.075366     0.037683 
-   29000    1440.8332    279.18392   -2375.3739    4321.3892   -56.302013    -374.2002         0.71     -0.11289     -0.07526      0.03763 
-   29100    1518.2109    296.28788    -2373.717    4321.3892   -67.978889   -405.35284        0.709    -0.112731    -0.075154     0.037577 
-   29200    1524.1872    311.72881    4381.3624    4321.3892   -59.248333    -414.2044        0.708    -0.112572    -0.075048     0.037524 
-   29300    1516.7328    305.58182    258.26273    4321.3892   -36.326255   -384.28294        0.707    -0.112413    -0.074942     0.037471 
-   29400    1382.9097    322.27487    811.92535    4321.3892   -3.3838752   -370.34842        0.706    -0.112254    -0.074836     0.037418 
-   29500    1418.6401    305.07915   -2307.9186    4321.3892   -13.157852   -360.54216        0.705    -0.112095     -0.07473     0.037365 
-   29600    1535.5521    299.03692    5177.3805    4321.3892   -31.284368   -371.78857        0.704    -0.111936    -0.074624     0.037312 
-   29700    1554.0133    304.93084    511.47368    4321.3892   -39.903694   -387.11912        0.703    -0.111777    -0.074518     0.037259 
-   29800    1599.2432     292.1094    1605.4566    4321.3892   -52.011249   -384.62729        0.702    -0.111618    -0.074412     0.037206 
-   29900     1568.559    274.21711   -184.88682    4321.3892   -73.624417   -385.86706        0.701    -0.111459    -0.074306     0.037153 
-   30000    1510.9643    299.62725   -5460.6129    4321.3892   -73.380504   -414.55689          0.7      -0.1113      -0.0742       0.0371 
-   30100    1433.2969    296.14084    4469.9558    4321.3892   -38.680129   -375.88665        0.699    -0.111141    -0.074094     0.037047 
-   30200    1458.0778    296.32376    2499.9633    4321.3892   -22.710054   -360.12487        0.698    -0.110982    -0.073988     0.036994 
-   30300    1271.8361    318.64203    23.053661    4321.3892    -28.67395   -391.50189        0.697    -0.110823    -0.073882     0.036941 
-   30400    1175.7443    302.48202   -896.57596    4321.3892   -46.752931   -391.17996        0.696    -0.110664    -0.073776     0.036888 
-   30500    1123.7241    277.69182    2321.7586    4321.3892   -82.901596   -399.10078        0.695    -0.110505     -0.07367     0.036835 
-   30600    1081.3683    291.51921    2475.6951    4321.3892   -73.166332   -405.11034        0.694    -0.110346    -0.073564     0.036782 
-   30700    1109.4674    300.10586    2300.2643    4321.3892    -51.61842   -393.33979        0.693    -0.110187    -0.073458     0.036729 
-   30800     1118.124    309.77486   -1662.1034    4321.3892   -33.044949   -385.77612        0.692    -0.110028    -0.073352     0.036676 
-   30900    1081.2615    302.68417   -820.19779    4321.3892   -29.246976   -373.90419        0.691    -0.109869    -0.073246     0.036623 
-   31000    1084.2284    315.18571   -2651.1029    4321.3892   -46.427381   -405.31972         0.69     -0.10971     -0.07314      0.03657 
-   31100    1257.9272    276.74282    2559.4703    4321.3892   -86.876107    -401.9947        0.689    -0.109551    -0.073034     0.036517 
-   31200    1324.3069    282.72034     2113.888    4321.3892   -85.242974   -407.16798        0.688    -0.109392    -0.072928     0.036464 
-   31300    1464.7799    308.22837   -146.22006    4321.3892   -59.105779     -410.076        0.687    -0.109233    -0.072822     0.036411 
-   31400    1644.4309    311.15855   -1893.7217    4321.3892   -43.624577    -397.9313        0.686    -0.109074    -0.072716     0.036358 
-   31500    1535.1833    296.99432   -2524.3084    4321.3892   -48.595982   -386.77434        0.685    -0.108915     -0.07261     0.036305 
-   31600    1651.6326    275.79249    708.28445    4321.3892   -69.497556   -383.53403        0.684    -0.108756    -0.072504     0.036252 
-   31700    1442.7669    282.66929   -935.43524    4321.3892   -84.505423    -406.3723        0.683    -0.108597    -0.072398     0.036199 
-   31800    1450.4155    302.85465    3706.6324    4321.3892   -57.920511   -402.77184        0.682    -0.108438    -0.072292     0.036146 
-   31900    1450.1459    305.81702    3439.4875    4321.3892   -31.383285   -379.60778        0.681    -0.108279    -0.072186     0.036093 
-   32000    1436.2452    315.89275    1649.3115    4321.3892   -26.766052   -386.46347         0.68     -0.10812     -0.07208      0.03604 
-   32100    1434.5962    296.79509    1289.4011    4321.3892   -41.192051   -379.14354        0.679    -0.107961    -0.071974     0.035987 
-   32200     1447.284    281.36822    1.9901924    4321.3892   -67.687285   -388.07268        0.678    -0.107802    -0.071868     0.035934 
-   32300    1392.5737    274.79788   -1677.4095    4321.3892   -73.063916   -385.96787        0.677    -0.107643    -0.071762     0.035881 
-   32400    1322.6851     302.8516    3824.5147    4321.3892   -30.686699   -375.53456        0.676    -0.107484    -0.071656     0.035828 
-   32500    1330.7695    305.99827    1103.8044    4321.3892   -24.616927    -373.0478        0.675    -0.107325     -0.07155     0.035775 
-   32600    1267.1933     293.9869     4383.661    4321.3892   -42.324774   -377.07867        0.674    -0.107166    -0.071444     0.035722 
-   32700    1403.1036    293.13509   -1106.2756    4321.3892   -60.962637   -394.74661        0.673    -0.107007    -0.071338     0.035669 
-   32800    1298.2732    289.72942    -73.97468    4321.3892   -66.543487   -396.44952        0.672    -0.106848    -0.071232     0.035616 
-   32900    1275.4394    295.91508    3799.7627    4321.3892   -46.798127   -383.74759        0.671    -0.106689    -0.071126     0.035563 
-   33000     1336.732    326.27249    -5267.896    4321.3892   -19.008985   -390.52549         0.67     -0.10653     -0.07102      0.03551 
-   33100    1462.9898    322.08752    248.38764    4321.3892   -23.752081    -390.5033        0.669    -0.106371    -0.070914     0.035457 
-   33200    1451.4684    302.91989    354.93608    4321.3892   -50.931724   -395.85735        0.668    -0.106212    -0.070808     0.035404 
-   33300    1387.8514    297.20989    5589.6021    4321.3892   -63.907032   -402.33085        0.667    -0.106053    -0.070702     0.035351 
-   33400    1424.3944    288.94653    -1926.488    4321.3892   -51.932383   -380.94697        0.666    -0.105894    -0.070596     0.035298 
-   33500     1407.517    287.97152    496.10706    4321.3892   -37.525312   -365.42968        0.665    -0.105735     -0.07049     0.035245 
-   33600    1314.7249     305.1325   -2984.3316    4321.3892   -39.949034   -387.39408        0.664    -0.105576    -0.070384     0.035192 
-   33700     1289.445    283.73138    4057.1362    4321.3892    -46.29121   -369.36746        0.663    -0.105417    -0.070278     0.035139 
-   33800    1240.1385    309.18599    -585.3975    4321.3892   -30.773682   -382.83432        0.662    -0.105258    -0.070172     0.035086 
-   33900    1304.6734    311.23188   -28.225178    4321.3892   -9.1509874   -363.54122        0.661    -0.105099    -0.070066     0.035033 
-   34000    1370.6078    318.54843     82.65965    4321.3892   -8.8048808   -371.52624         0.66     -0.10494     -0.06996      0.03498 
-   34100     1431.296    294.76137    1829.4891    4321.3892   -45.830319   -381.46608        0.659    -0.104781    -0.069854     0.034927 
-   34200     1382.959    300.06359   -36.558283    4321.3892   -54.537041   -396.21028        0.658    -0.104622    -0.069748     0.034874 
-   34300    1338.0708    286.20326    1600.4373    4321.3892   -53.601204   -379.49211        0.657    -0.104463    -0.069642     0.034821 
-   34400    1327.0072     297.2517   -2618.2976    4321.3892   -25.815634   -364.28706        0.656    -0.104304    -0.069536     0.034768 
-   34500    1343.4255    310.40908     931.1379    4321.3892   -4.6312592   -358.08459        0.655    -0.104145     -0.06943     0.034715 
-   34600    1466.2176    307.27334     3063.362    4321.3892   -24.705045   -374.58781        0.654    -0.103986    -0.069324     0.034662 
-   34700    1410.7159    307.95168      2770.39    4321.3892   -40.594144   -391.24931        0.653    -0.103827    -0.069218     0.034609 
-   34800    1421.4676    307.08721    2777.3788    4321.3892   -46.564088   -396.23491        0.652    -0.103668    -0.069112     0.034556 
-   34900    1331.9042    292.11065   -3257.2458    4321.3892   -53.168103   -385.78558        0.651    -0.103509    -0.069006     0.034503 
-   35000    1305.8831    282.50756    3533.4189    4321.3892   -76.137534   -397.82026         0.65     -0.10335      -0.0689      0.03445 
-   35100    1359.0262    274.43235    815.92178    4321.3892   -87.380698   -399.86843        0.649    -0.103191    -0.068794     0.034397 
-   35200    1342.3183    293.92769    212.86773    4321.3892   -58.573599   -393.26007        0.648    -0.103032    -0.068688     0.034344 
-   35300    1456.3986    318.27809    2699.2097    4321.3892   -38.778321   -401.19186        0.647    -0.102873    -0.068582     0.034291 
-   35400    1459.8495     292.4782     437.6607    4321.3892   -48.435783   -381.47177        0.646    -0.102714    -0.068476     0.034238 
-   35500    1345.0772    284.77259    3500.9302    4321.3892   -57.156342   -381.41819        0.645    -0.102555     -0.06837     0.034185 
-   35600    1347.8249    295.98286   -2185.0307    4321.3892   -48.268819   -385.29545        0.644    -0.102396    -0.068264     0.034132 
-   35700    1298.7306    321.13184   -447.27462    4321.3892   -20.770093    -386.4331        0.643    -0.102237    -0.068158     0.034079 
-   35800    1287.2757    308.24086   -912.80082    4321.3892   -27.576388   -378.56083        0.642    -0.102078    -0.068052     0.034026 
-   35900    1295.3661    280.97611    2772.4689    4321.3892   -58.771735   -378.71064        0.641    -0.101919    -0.067946     0.033973 
-   36000    1290.0865    289.01741   -2382.5207    4321.3892   -63.061635   -392.15692         0.64     -0.10176     -0.06784      0.03392 
-   36100    1268.5726    308.41415    1773.9206    4321.3892   -48.525365   -399.70713        0.639    -0.101601    -0.067734     0.033867 
-   36200    1260.4874    304.72037    2453.2217    4321.3892   -36.390236   -383.36601        0.638    -0.101442    -0.067628     0.033814 
-   36300     1288.834    285.79803    2915.0765    4321.3892   -32.676813    -358.1063        0.637    -0.101283    -0.067522     0.033761 
-   36400    1249.9441    314.39747    734.79496    4321.3892   -29.713479   -387.70827        0.636    -0.101124    -0.067416     0.033708 
-   36500    1248.1682    290.85894   -2695.8598    4321.3892   -53.021312    -384.2135        0.635    -0.100965     -0.06731     0.033655 
-   36600    1222.6062    268.87634    2125.6375    4321.3892   -85.188029    -391.3493        0.634    -0.100806    -0.067204     0.033602 
-   36700    1203.6881      290.279    1836.4696    4321.3892   -70.713162   -401.24498        0.633    -0.100647    -0.067098     0.033549 
-   36800    1257.6184    303.32568   -1550.8491    4321.3892   -43.320374   -388.70805        0.632    -0.100488    -0.066992     0.033496 
-   36900    1228.8469    309.75117   -4542.8393    4321.3892   -34.226165   -386.93036        0.631    -0.100329    -0.066886     0.033443 
-   37000    1206.5895    318.15136    8616.2657    4321.3892   -43.467821   -405.73705         0.63     -0.10017     -0.06678      0.03339 
-   37100    1217.9125    290.94217   -102.58813    4321.3892   -70.221263   -401.50822        0.629    -0.100011    -0.066674     0.033337 
-   37200    1238.5737    303.92424   -1423.5177    4321.3892   -73.788505   -419.85775        0.628    -0.099852    -0.066568     0.033284 
-   37300    1240.3737    293.48754   -1227.5642    4321.3892   -67.787063   -401.97235        0.627    -0.099693    -0.066462     0.033231 
-   37400    1461.5593    304.48735   -1716.9283    4321.3892   -57.091373   -403.80181        0.626    -0.099534    -0.066356     0.033178 
-   37500     1551.139    306.95581   -1089.8056    4321.3892   -55.998686   -405.51988        0.625    -0.099375     -0.06625     0.033125 
-   37600    1492.3716    306.07047    5340.3839    4321.3892   -49.622301   -398.13539        0.624    -0.099216    -0.066144     0.033072 
-   37700    1446.5335     289.0157    2327.9423    4321.3892   -59.431555    -388.5249        0.623    -0.099057    -0.066038     0.033019 
-   37800    1455.7649     275.1542    1582.1408    4321.3892   -70.163908   -383.47358        0.622    -0.098898    -0.065932     0.032966 
-   37900    1364.5022    280.87671   -2589.5608    4321.3892   -70.032652   -389.85837        0.621    -0.098739    -0.065826     0.032913 
-   38000    1415.2167     308.7834   -4169.7717    4321.3892   -38.840309   -390.44253         0.62     -0.09858     -0.06572      0.03286 
-   38100    1418.9155    313.27023     5170.417    4321.3892   -33.685783   -390.39702        0.619    -0.098421    -0.065614     0.032807 
-   38200     1397.937    300.80122   -393.18816    4321.3892   -52.319897   -394.83305        0.618    -0.098262    -0.065508     0.032754 
-   38300    1443.8421    273.52503   -3230.9154    4321.3892   -88.125809    -399.5804        0.617    -0.098103    -0.065402     0.032701 
-   38400    1437.9548    281.74019   -2078.4452    4321.3892   -90.641305   -411.45025        0.616    -0.097944    -0.065296     0.032648 
-   38500     1403.006    291.71216     1014.791    4321.3892   -54.130659   -386.29438        0.615    -0.097785     -0.06519     0.032595 
-   38600    1294.8311    304.51431   -2847.1344    4321.3892   -47.601764   -394.34291        0.614    -0.097626    -0.065084     0.032542 
-   38700     1314.849    299.64192   -5368.7846    4321.3892   -50.707977   -391.90107        0.613    -0.097467    -0.064978     0.032489 
-   38800     1307.782    298.42816    771.93008    4321.3892   -61.202375    -401.0134        0.612    -0.097308    -0.064872     0.032436 
-   38900    1352.3228    291.55177    2553.5097    4321.3892    -72.72977   -404.71086        0.611    -0.097149    -0.064766     0.032383 
-   39000     1300.919    313.38431    3955.9073    4321.3892   -65.451984   -422.29312         0.61     -0.09699     -0.06466      0.03233 
-   39100    1302.3658    312.45585    1711.5521    4321.3892   -39.317377   -395.10131        0.609    -0.096831    -0.064554     0.032277 
-   39200    1306.3383    312.38477   -1449.4289    4321.3892   -34.653909    -390.3569        0.608    -0.096672    -0.064448     0.032224 
-   39300    1298.9948    293.40597   -2836.7531    4321.3892   -71.580179   -405.67259        0.607    -0.096513    -0.064342     0.032171 
-   39400    1401.8783    309.16956    513.57345    4321.3892   -82.948166   -434.99009        0.606    -0.096354    -0.064236     0.032118 
-   39500     1435.922    296.05887    2424.9908    4321.3892   -76.844095   -413.95729        0.605    -0.096195     -0.06413     0.032065 
-   39600     1318.486    301.19916    1457.0589    4321.3892   -55.683694   -398.64997        0.604    -0.096036    -0.064024     0.032012 
-   39700    1320.7532    300.15413    -53.47307    4321.3892   -19.968056   -361.74439        0.603    -0.095877    -0.063918     0.031959 
-   39800    1323.8759    313.95687   -416.68615    4321.3892   -2.0217671   -359.51486        0.602    -0.095718    -0.063812     0.031906 
-   39900    1416.5587    304.52303   -1523.8964    4321.3892   -7.9252159   -354.67629        0.601    -0.095559    -0.063706     0.031853 
-   40000    1365.2396    304.57435     1275.835    4321.3892   -26.825294   -373.63479          0.6      -0.0954      -0.0636       0.0318 
-   40100    1390.9117    307.41094   -2362.1464    4321.3892   -49.479793   -399.51924        0.599    -0.095241    -0.063494     0.031747 
-   40200    1488.3729    291.15852    510.51633    4321.3892    -71.18817   -402.72148        0.598    -0.095082    -0.063388     0.031694 
-   40300    1551.5563    290.75915    925.94507    4321.3892   -62.224742    -393.3033        0.597    -0.094923    -0.063282     0.031641 
-   40400    1580.2723    314.42438   -1775.2882    4321.3892   -49.801596   -407.82702        0.596    -0.094764    -0.063176     0.031588 
-   40500    1626.2589    311.63924    90.314115    4321.3892    -70.16888   -425.02295        0.595    -0.094605     -0.06307     0.031535 
-   40600    1584.9955    270.47235    1518.0102    4321.3892   -91.116102    -399.0947        0.594    -0.094446    -0.062964     0.031482 
-   40700    1575.2405    297.78499   -1691.9901    4321.3892   -68.555549   -407.63422        0.593    -0.094287    -0.062858     0.031429 
-   40800    1520.0236    303.90401    1447.0998    4321.3892   -47.693781   -393.73999        0.592    -0.094128    -0.062752     0.031376 
-   40900    1543.5468    296.38485    870.36415    4321.3892    -39.96056   -377.44493        0.591    -0.093969    -0.062646     0.031323 
-   41000    1472.4483    300.92504    1232.7828    4321.3892   -36.932052    -379.5862         0.59     -0.09381     -0.06254      0.03127 
-   41100    1458.8335    307.49203   -3689.5463    4321.3892   -42.998331   -393.13011        0.589    -0.093651    -0.062434     0.031217 
-   41200    1452.4132    291.02988    1422.2966    4321.3892   -60.999808   -392.38663        0.588    -0.093492    -0.062328     0.031164 
-   41300    1522.7328    296.48792   -326.59323    4321.3892   -61.636779   -399.23851        0.587    -0.093333    -0.062222     0.031111 
-   41400    1536.5055    308.33193    2749.7146    4321.3892     -33.3708   -384.45895        0.586    -0.093174    -0.062116     0.031058 
-   41500    1462.4138    298.86938   -1399.9568    4321.3892   -19.273137   -359.58656        0.585    -0.093015     -0.06201     0.031005 
-   41600    1441.7603    287.17392    281.18612    4321.3892   -28.389888   -355.38606        0.584    -0.092856    -0.061904     0.030952 
-   41700    1464.4847    279.26611   -2345.4281    4321.3892   -65.697846   -383.68963        0.583    -0.092697    -0.061798     0.030899 
-   41800    1490.5377    293.14116   -1188.9371    4321.3892   -73.947306   -407.73818        0.582    -0.092538    -0.061692     0.030846 
-   41900    1504.9642    272.10943   -2272.6273    4321.3892   -57.712739   -367.55543        0.581    -0.092379    -0.061586     0.030793 
-   42000    1489.5082    301.00925   -924.72127    4321.3892   -40.000735   -382.75076         0.58     -0.09222     -0.06148      0.03074 
-   42100    1537.3206    291.22713   -26.948296    4321.3892   -30.576313   -362.18775        0.579    -0.092061    -0.061374     0.030687 
-   42200     1572.228    305.13945     2034.458    4321.3892   -29.376596   -376.82957        0.578    -0.091902    -0.061268     0.030634 
-   42300    1546.1413    302.42616    523.51717    4321.3892   -34.255716   -378.61914        0.577    -0.091743    -0.061162     0.030581 
-   42400    1507.6177    307.96934   -804.61291    4321.3892    -58.72427   -409.39955        0.576    -0.091584    -0.061056     0.030528 
-   42500    1457.5437    283.82752    2783.0879    4321.3892   -74.943386    -398.1291        0.575    -0.091425     -0.06095     0.030475 
-   42600    1316.0107     295.2907     678.6576    4321.3892    -63.49075   -399.72925        0.574    -0.091266    -0.060844     0.030422 
-   42700    1314.0104    316.05692    4602.3768    4321.3892   -31.176502   -391.06086        0.573    -0.091107    -0.060738     0.030369 
-   42800      1391.75    306.02424   -1903.4121    4321.3892   -34.476527   -382.93697        0.572    -0.090948    -0.060632     0.030316 
-   42900    1469.1372    288.12841     -847.037    4321.3892   -46.176641   -374.25966        0.571    -0.090789    -0.060526     0.030263 
-   43000    1539.9885    296.18669   -429.87397    4321.3892   -61.856471    -399.1152         0.57     -0.09063     -0.06042      0.03021 
-   43100    1475.3732    301.19505   -163.48815    4321.3892   -57.256083   -400.21768        0.569    -0.090471    -0.060314     0.030157 
-   43200    1470.5485    312.59235    2090.8474    4321.3892   -16.005651   -371.94501        0.568    -0.090312    -0.060208     0.030104 
-   43300    1501.1273    306.62729    1244.2693    4321.3892   -15.994652   -365.14177        0.567    -0.090153    -0.060102     0.030051 
-   43400    1495.4023    317.61817     3080.198    4321.3892   -42.313993    -403.9761        0.566    -0.089994    -0.059996     0.029998 
-   43500    1399.8912    282.47464    2232.9874    4321.3892   -61.192974   -382.83821        0.565    -0.089835     -0.05989     0.029945 
-   43600    1384.1983    289.25453   -2125.1686    4321.3892   -59.466332   -388.83163        0.564    -0.089676    -0.059784     0.029892 
-   43700    1439.8422    286.66462    2134.5668    4321.3892   -51.345824   -377.76206        0.563    -0.089517    -0.059678     0.029839 
-   43800    1450.6314    305.63891   -5352.7239    4321.3892   -38.778083   -386.79976        0.562    -0.089358    -0.059572     0.029786 
-   43900     1489.778     289.9485    2336.8494    4321.3892   -40.267367   -370.42286        0.561    -0.089199    -0.059466     0.029733 
-   44000     1547.771    294.95854   -219.42772    4321.3892   -48.083707   -383.94398         0.56     -0.08904     -0.05936      0.02968 
-   44100    1529.3702    304.10834    708.78092    4321.3892   -57.205803   -403.48468        0.559    -0.088881    -0.059254     0.029627 
-   44200    1606.0472     292.8546   -1318.0548    4321.3892   -62.389551   -395.85414        0.558    -0.088722    -0.059148     0.029574 
-   44300    1452.4274    326.10348   -412.85249    4321.3892   -20.848879   -392.17294        0.557    -0.088563    -0.059042     0.029521 
-   44400    1353.4422    318.94383    3423.3413    4321.3892   -12.187511    -375.3591        0.556    -0.088404    -0.058936     0.029468 
-   44500    1325.6097    286.40913   -934.16842    4321.3892   -39.921002   -366.04632        0.555    -0.088245     -0.05883     0.029415 
-   44600    1407.6841    298.30026    1445.0806    4321.3892   -46.054601   -385.71999        0.554    -0.088086    -0.058724     0.029362 
-   44700    1404.0499    298.95503      1753.94    4321.3892   -38.443652   -378.85461        0.553    -0.087927    -0.058618     0.029309 
-   44800    1394.4863    310.71126    3910.0487    4321.3892   -17.879269   -371.67669        0.552    -0.087768    -0.058512     0.029256 
-   44900    1345.2523    341.40145   -3699.2656    4321.3892   -4.1542347   -392.89763        0.551    -0.087609    -0.058406     0.029203 
-   45000    1329.6769    282.37339   -2422.3118    4321.3892   -36.514785   -358.04474         0.55     -0.08745      -0.0583      0.02915 
-   45100    1348.8138    300.37616   -1707.3905    4321.3892   -56.983558   -399.01271        0.549    -0.087291    -0.058194     0.029097 
-   45200    1356.6558    284.73771    982.64971    4321.3892   -64.977973    -389.2001        0.548    -0.087132    -0.058088     0.029044 
-   45300    1350.2786    291.94188    4496.0099    4321.3892   -58.550138   -390.97543        0.547    -0.086973    -0.057982     0.028991 
-   45400    1277.7186    332.60405    137.57061    4321.3892   -20.346937   -399.07301        0.546    -0.086814    -0.057876     0.028938 
-   45500    1355.6798    302.64275    2594.1083    4321.3892   -20.032342   -364.64239        0.545    -0.086655     -0.05777     0.028885 
-   45600    1405.0772    305.62593   -913.84758    4321.3892   -33.945677   -381.95258        0.544    -0.086496    -0.057664     0.028832 
-   45700    1376.3439    289.65462   -1808.7219    4321.3892   -42.754543    -372.5754        0.543    -0.086337    -0.057558     0.028779 
-   45800    1274.1117    307.04603   -3202.6499    4321.3892   -43.738385   -393.36232        0.542    -0.086178    -0.057452     0.028726 
-   45900    1282.5029    288.76213   -2814.9115    4321.3892   -42.855631   -371.66025        0.541    -0.086019    -0.057346     0.028673 
-   46000    1296.9677    310.96482    873.49857    4321.3892   -40.640784   -394.72692         0.54     -0.08586     -0.05724      0.02862 
-   46100    1245.6811    295.19712    2241.1623    4321.3892   -45.344215   -381.47616        0.539    -0.085701    -0.057134     0.028567 
-   46200    1248.8037    317.01461    631.15348    4321.3892   -33.622089   -394.59694        0.538    -0.085542    -0.057028     0.028514 
-   46300    1256.8479    327.94666   -3507.6689    4321.3892   -3.4270184   -376.84986        0.537    -0.085383    -0.056922     0.028461 
-   46400    1208.4947    302.26529   -513.28174    4321.3892   -5.2832124   -349.46346        0.536    -0.085224    -0.056816     0.028408 
-   46500    1191.7738    294.68298    1897.3999    4321.3892    -47.88882   -383.43532        0.535    -0.085065     -0.05671     0.028355 
-   46600    1139.5486    282.33859    4760.1574    4321.3892   -59.558334   -381.04865        0.534    -0.084906    -0.056604     0.028302 
-   46700    1219.2082    298.86418    -1698.214    4321.3892   -58.317852   -398.62537        0.533    -0.084747    -0.056498     0.028249 
-   46800      1166.43    305.33255    3453.6861    4321.3892   -54.420686   -402.09353        0.532    -0.084588    -0.056392     0.028196 
-   46900    1257.5866    307.80606    -1283.719    4321.3892   -44.060842   -394.55019        0.531    -0.084429    -0.056286     0.028143 
-   47000    1338.0146    312.40361   -4832.6306    4321.3892   -26.144146   -381.86859         0.53     -0.08427     -0.05618      0.02809 
-   47100    1393.0878    300.13081   -988.07409    4321.3892    -32.10073   -373.85051        0.529    -0.084111    -0.056074     0.028037 
-   47200    1355.0793    282.85234   -3497.9681    4321.3892   -67.376361   -389.45168        0.528    -0.083952    -0.055968     0.027984 
-   47300    1277.7564    286.74976   -1572.8196    4321.3892   -68.734346   -395.24753        0.527    -0.083793    -0.055862     0.027931 
-   47400    1212.9573    302.78725    3708.0599    4321.3892   -54.562631   -399.33722        0.526    -0.083634    -0.055756     0.027878 
-   47500    1143.6545    304.68415    7.2210624    4321.3892   -40.439064   -387.37359        0.525    -0.083475     -0.05565     0.027825 
-   47600    1056.0748    316.24796   -1834.3081    4321.3892   -14.343662   -374.44555        0.524    -0.083316    -0.055544     0.027772 
-   47700    1005.8817    304.82739    5430.4066    4321.3892   -0.2404699    -347.3381        0.523    -0.083157    -0.055438     0.027719 
-   47800    1010.1191    309.53696   -4056.1769    4321.3892   -33.745321   -386.20559        0.522    -0.082998    -0.055332     0.027666 
-   47900    998.89719    286.60229   -847.28536    4321.3892   -55.336479   -381.68175        0.521    -0.082839    -0.055226     0.027613 
-   48000    988.35363    304.10153   -731.71033    4321.3892   -58.766971   -405.03809         0.52     -0.08268     -0.05512      0.02756 
-   48100    1026.0946    296.74192     972.4579    4321.3892    -53.38939   -391.28035        0.519    -0.082521    -0.055014     0.027507 
-   48200    1062.5241    302.58756    3914.8497    4321.3892   -19.270384   -363.81759        0.518    -0.082362    -0.054908     0.027454 
-   48300    1119.0122    328.35028    1680.1172    4321.3892    -13.01739   -386.89982        0.517    -0.082203    -0.054802     0.027401 
-   48400    1167.1975    297.41335   -1774.2786    4321.3892   -38.047608    -376.7031        0.516    -0.082044    -0.054696     0.027348 
-   48500     1212.565    286.38885    -197.1028    4321.3892   -43.207609   -369.30984        0.515    -0.081885     -0.05459     0.027295 
-   48600    1344.2619    293.72785    2715.5049    4321.3892   -39.697061   -374.15599        0.514    -0.081726    -0.054484     0.027242 
-   48700     1442.108    298.35755   -4447.8745    4321.3892   -29.957377     -369.688        0.513    -0.081567    -0.054378     0.027189 
-   48800    1416.3442     323.8559   -2253.1902    4321.3892    -11.03612   -379.80093        0.512    -0.081408    -0.054272     0.027136 
-   48900    1381.9887    306.31689    316.45629    4321.3892   -13.852066   -362.64575        0.511    -0.081249    -0.054166     0.027083 
-   49000     1281.478    285.97156    2086.6563    4321.3892   -44.447641   -370.07472         0.51     -0.08109     -0.05406      0.02703 
-   49100    1217.4382    303.65269   -2782.4948    4321.3892   -61.526066   -407.28611        0.509    -0.080931    -0.053954     0.026977 
-   49200    1169.8386    285.18287   -812.97183    4321.3892   -65.876321   -390.60534        0.508    -0.080772    -0.053848     0.026924 
-   49300    1172.9374    280.03595    2731.4381    4321.3892   -42.353353   -361.22173        0.507    -0.080613    -0.053742     0.026871 
-   49400    1217.6525    316.24028   -3075.5669    4321.3892   -6.7518297   -366.84497        0.506    -0.080454    -0.053636     0.026818 
-   49500    1189.5347     311.5571   -4698.6036    4321.3892   -22.204856    -376.9654        0.505    -0.080295     -0.05353     0.026765 
-   49600    1248.9112    301.47025   -972.39919    4321.3892   -51.094194   -394.36916        0.504    -0.080136    -0.053424     0.026712 
-   49700    1246.2237    279.64531   -92.941511    4321.3892   -63.544936   -381.96851        0.503    -0.079977    -0.053318     0.026659 
-   49800    1279.9735    291.76697     403.2215    4321.3892   -49.050187   -381.27632        0.502    -0.079818    -0.053212     0.026606 
-   49900    1299.3922    297.75434    3237.1132    4321.3892   -30.946679   -369.99045        0.501    -0.079659    -0.053106     0.026553 
-   50000    1250.4372    313.30168   -5366.5437    4321.3892   -21.297598   -378.04465          0.5      -0.0795       -0.053       0.0265 
-   50100    1222.4991    297.89422    363.82409    4321.3892   -21.509512   -360.71256        0.499    -0.079341    -0.052894     0.026447 
-   50200    1256.6053    313.12394   -867.35918    4321.3892   -27.621185   -384.16584        0.498    -0.079182    -0.052788     0.026394 
-   50300    1249.7246    299.62721   -698.63877    4321.3892   -45.101772   -386.27812        0.497    -0.079023    -0.052682     0.026341 
-   50400    1299.2712    293.02173   -2706.7426    4321.3892    -53.57158   -387.22647        0.496    -0.078864    -0.052576     0.026288 
-   50500     1291.599    300.79887   -2461.2273    4321.3892   -49.882979   -392.39346        0.495    -0.078705     -0.05247     0.026235 
-   50600    1270.1877     308.6236   -710.49562    4321.3892   -42.032294   -393.45256        0.494    -0.078546    -0.052364     0.026182 
-   50700    1299.5238    311.26558    -3110.901    4321.3892   -50.107085   -404.53569        0.493    -0.078387    -0.052258     0.026129 
-   50800    1333.8756    283.35894   -144.06066    4321.3892   -70.701603   -393.35376        0.492    -0.078228    -0.052152     0.026076 
-   50900    1306.6522     287.1069    -2389.756    4321.3892   -65.189002   -392.10886        0.491    -0.078069    -0.052046     0.026023 
-   51000    1358.0063    322.79867   -1469.7462    4321.3892   -28.710554   -396.27153         0.49     -0.07791     -0.05194      0.02597 
-   51100    1329.3825    303.87828    1071.1302    4321.3892   -31.755169   -377.77208        0.489    -0.077751    -0.051834     0.025917 
-   51200    1131.7175    302.60233    348.21877    4321.3892   -48.440632   -393.00466        0.488    -0.077592    -0.051728     0.025864 
-   51300    1053.5358    305.95894   -2878.5662    4321.3892   -60.458575   -408.84467        0.487    -0.077433    -0.051622     0.025811 
-   51400    1127.9715    289.14187   -26.525174    4321.3892   -55.683343   -384.92036        0.486    -0.077274    -0.051516     0.025758 
-   51500    1108.3966    303.27638    2740.9694    4321.3892   -7.2967835   -352.62833        0.485    -0.077115     -0.05141     0.025705 
-   51600    1116.8044    314.74326   -4271.2916    4321.3892     3.165766   -355.22276        0.484    -0.076956    -0.051304     0.025652 
-   51700    1062.5451    302.40618   -5792.8609    4321.3892   -17.340525    -361.6812        0.483    -0.076797    -0.051198     0.025599 
-   51800    1036.4548    306.05133   -3746.8501    4321.3892   -39.242135   -387.73343        0.482    -0.076638    -0.051092     0.025546 
-   51900    1006.3257    293.97918   -1300.8545    4321.3892   -53.443674   -388.18878        0.481    -0.076479    -0.050986     0.025493 
-   52000    961.74092    299.77274   -478.62367    4321.3892   -52.411494   -393.75355         0.48     -0.07632     -0.05088      0.02544 
-   52100     976.8671    311.00208    551.46574    4321.3892    -22.41077   -376.53933        0.479    -0.076161    -0.050774     0.025387 
-   52200    1048.0021    317.99782   -5505.5137    4321.3892    -2.467647   -364.56205        0.478    -0.076002    -0.050668     0.025334 
-   52300    1044.2053     293.7584    2100.8371    4321.3892    -30.81021   -365.30392        0.477    -0.075843    -0.050562     0.025281 
-   52400    1159.0882    305.09705   -1214.3691    4321.3892   -51.100561   -398.50525        0.476    -0.075684    -0.050456     0.025228 
-   52500    1306.1164    307.39233   -2811.7252    4321.3892   -56.418601   -406.43685        0.475    -0.075525     -0.05035     0.025175 
-   52600    1357.3262    281.83697   -937.73463    4321.3892   -59.417403   -380.33655        0.474    -0.075366    -0.050244     0.025122 
-   52700    1436.6584    262.92292   -4366.9499    4321.3892   -66.303388   -365.68568        0.473    -0.075207    -0.050138     0.025069 
-   52800    1451.1601    294.89131    1798.2288    4321.3892   -61.935798   -397.71952        0.472    -0.075048    -0.050032     0.025016 
-   52900    1408.5888    297.28524    583.42943    4321.3892   -43.882057   -382.39168        0.471    -0.074889    -0.049926     0.024963 
-   53000    1393.6318    299.09914    2091.0761    4321.3892   -37.599303   -378.17435         0.47     -0.07473     -0.04982      0.02491 
-   53100    1301.4401     298.3591    874.50137    4321.3892   -36.267669   -376.00006        0.469    -0.074571    -0.049714     0.024857 
-   53200    1194.2299    304.62451    443.09349    4321.3892   -41.406171   -388.27279        0.468    -0.074412    -0.049608     0.024804 
-   53300    1078.5137    289.10101   -1694.3644    4321.3892   -53.462733   -382.65322        0.467    -0.074253    -0.049502     0.024751 
-   53400    975.86977    286.54722   -3539.0069    4321.3892   -71.271015   -397.55358        0.466    -0.074094    -0.049396     0.024698 
-   53500    959.49349    303.20206   -1291.2465    4321.3892   -73.336426   -418.58335        0.465    -0.073935     -0.04929     0.024645 
-   53600     920.7777    290.37014   -2655.2311    4321.3892   -38.807134   -369.44274        0.464    -0.073776    -0.049184     0.024592 
-   53700    976.82157    293.41989   -1399.6079    4321.3892   -19.936491   -354.04476        0.463    -0.073617    -0.049078     0.024539 
-   53800    1030.7161    302.54199   -1025.0449    4321.3892   -19.704238   -364.19955        0.462    -0.073458    -0.048972     0.024486 
-   53900    1136.5003    304.06411    1396.2856    4321.3892   -32.567052   -378.79556        0.461    -0.073299    -0.048866     0.024433 
-   54000    1164.3246    284.16561   -1104.8147    4321.3892   -70.201716   -393.77241         0.46     -0.07314     -0.04876      0.02438 
-   54100    1037.2476    290.11003   -1231.7897    4321.3892   -76.349823   -406.68925        0.459    -0.072981    -0.048654     0.024327 
-   54200    971.58984    285.40123    2236.7873    4321.3892   -58.341316   -383.31897        0.458    -0.072822    -0.048548     0.024274 
-   54300    989.23769    303.25169   -1015.2054    4321.3892   -48.461113   -393.76455        0.457    -0.072663    -0.048442     0.024221 
-   54400    992.82588    292.11178   -29.747045    4321.3892   -47.710554   -380.32931        0.456    -0.072504    -0.048336     0.024168 
-   54500    1063.9186    301.45558     595.2101    4321.3892   -42.907818   -386.16607        0.455    -0.072345     -0.04823     0.024115 
-   54600    1089.3042    295.46265    -230.1276    4321.3892   -37.464118    -373.8984        0.454    -0.072186    -0.048124     0.024062 
-   54700    1049.7681     300.0955   -18.367792    4321.3892   -37.480871   -379.19044        0.453    -0.072027    -0.048018     0.024009 
-   54800    1093.5808    313.40331   -1241.4018    4321.3892   -33.638112   -390.50089        0.452    -0.071868    -0.047912     0.023956 
-   54900    1171.8903    293.09105   -213.51078    4321.3892   -23.466578   -357.20039        0.451    -0.071709    -0.047806     0.023903 
-   55000    1258.9074    315.96584   -2313.2154    4321.3892   -6.8515661   -366.63221         0.45     -0.07155      -0.0477      0.02385 
-   55100    1166.6046    327.76955   -2629.9227    4321.3892    2.1438683    -371.0773        0.449    -0.071391    -0.047594     0.023797 
-   55200    1243.1732    312.73293    2973.9064    4321.3892   -33.381814   -389.48124        0.448    -0.071232    -0.047488     0.023744 
-   55300    1281.8515    287.70856    4225.2657    4321.3892   -52.888086   -380.49303        0.447    -0.071073    -0.047382     0.023691 
-   55400    1286.1122    288.26606    2404.9151    4321.3892   -49.187083   -377.42683        0.446    -0.070914    -0.047276     0.023638 
-   55500    1311.6211    301.71346     2217.534    4321.3892   -22.761237   -366.31314        0.445    -0.070755     -0.04717     0.023585 
-   55600    1315.9703    316.38914    2939.1667    4321.3892   -11.300806   -371.56346        0.444    -0.070596    -0.047064     0.023532 
-   55700    1373.6131    311.36962    2413.2261    4321.3892   -22.316496   -376.86357        0.443    -0.070437    -0.046958     0.023479 
-   55800    1372.8802     292.8036   -1174.9872    4321.3892   -33.051895    -366.4584        0.442    -0.070278    -0.046852     0.023426 
-   55900    1429.5633    291.06415   -3287.2382    4321.3892   -34.579139   -366.00499        0.441    -0.070119    -0.046746     0.023373 
-   56000    1533.7753    290.31222     1227.434    4321.3892   -24.607964   -355.17761         0.44     -0.06996     -0.04664      0.02332 
-   56100    1462.8897     310.5112    1645.9946    4321.3892     9.107986   -344.46163        0.439    -0.069801    -0.046534     0.023267 
-   56200    1386.0847    333.78892    -45.48547    4321.3892    18.064951   -362.01029        0.438    -0.069642    -0.046428     0.023214 
-   56300    1267.4321    286.27138    315.25205    4321.3892   -33.687568   -359.65604        0.437    -0.069483    -0.046322     0.023161 
-   56400    1174.0457    301.97618   -5505.7516    4321.3892   -40.605386   -384.45643        0.436    -0.069324    -0.046216     0.023108 
-   56500    1215.1103    298.66854    156.87361    4321.3892   -41.183298   -381.26804        0.435    -0.069165     -0.04611     0.023055 
-   56600    1202.0416     288.1277   -801.36587    4321.3892   -30.594053   -358.67626        0.434    -0.069006    -0.046004     0.023002 
-   56700    1180.2928    321.74006    3107.0494    4321.3892   -20.240886   -386.59646        0.433    -0.068847    -0.045898     0.022949 
-   56800    1168.2743     322.9639   -59.806772    4321.3892   -18.261563   -386.01069        0.432    -0.068688    -0.045792     0.022896 
-   56900    1159.4937     322.3539    1256.1844    4321.3892   -36.188797   -403.24334        0.431    -0.068529    -0.045686     0.022843 
-   57000    1228.6951    297.61961    1812.3157    4321.3892   -64.184307   -403.07466         0.43     -0.06837     -0.04558      0.02279 
-   57100    1203.0735    279.10586    995.36336    4321.3892   -68.686262   -386.49557        0.429    -0.068211    -0.045474     0.022737 
-   57200    1238.9818    282.50373   -1393.7233    4321.3892   -48.472935    -370.1513        0.428    -0.068052    -0.045368     0.022684 
-   57300    1264.1224    311.34512    922.11223    4321.3892   -16.574847   -371.09402        0.427    -0.067893    -0.045262     0.022631 
-   57400    1354.7339    314.71385   -3324.0067    4321.3892   -25.384992   -383.74004        0.426    -0.067734    -0.045156     0.022578 
-   57500     1342.123    308.00176   -6451.4559    4321.3892   -48.885913   -399.59811        0.425    -0.067575     -0.04505     0.022525 
-   57600    1377.7331    296.16099    1792.0652    4321.3892   -63.371577   -400.60105        0.424    -0.067416    -0.044944     0.022472 
-   57700    1337.6742    285.27516   -230.31536    4321.3892   -53.529597    -378.3637        0.423    -0.067257    -0.044838     0.022419 
-   57800    1253.2986    298.75507    1656.4358    4321.3892   -18.305705   -358.48898        0.422    -0.067098    -0.044732     0.022366 
-   57900    1363.8913    304.02425    517.08144    4321.3892   -12.005002   -358.18812        0.421    -0.066939    -0.044626     0.022313 
-   58000     1343.902    306.10452   -576.15301    4321.3892   -13.661248   -362.21311         0.42     -0.06678     -0.04452      0.02226 
-   58100    1356.9679    290.95889    1579.9655    4321.3892   -28.943896    -360.2499        0.419    -0.066621    -0.044414     0.022207 
-   58200     1331.166    281.14147    1499.0197    4321.3892   -56.025293   -376.15249        0.418    -0.066462    -0.044308     0.022154 
-   58300    1344.5479    290.14369   -3706.6253    4321.3892   -60.432008   -390.80976        0.417    -0.066303    -0.044202     0.022101 
-   58400    1299.2342    303.49285   -3147.7247    4321.3892    -43.42251   -389.00054        0.416    -0.066144    -0.044096     0.022048 
-   58500    1339.0077    301.63037    3582.7238    4321.3892   -34.519612    -377.9769        0.415    -0.065985     -0.04399     0.021995 
-   58600    1250.6207    310.76023    1442.2171    4321.3892   -32.764392   -386.61757        0.414    -0.065826    -0.043884     0.021942 
-   58700    1352.9697    324.47857    321.08163    4321.3892   -36.295491   -405.76932        0.413    -0.065667    -0.043778     0.021889 
-   58800    1320.3383    298.11425    892.48367    4321.3892   -61.085735   -400.53932        0.412    -0.065508    -0.043672     0.021836 
-   58900    1212.8093     285.8841   -4312.7241    4321.3892   -77.686801   -403.21428        0.411    -0.065349    -0.043566     0.021783 
-   59000    1208.6524    281.10058   -1579.3451    4321.3892   -62.300094   -382.38074         0.41     -0.06519     -0.04346      0.02173 
-   59100    1233.7387    311.04415    799.64937    4321.3892   -45.918749   -400.09521        0.409    -0.065031    -0.043354     0.021677 
-   59200    1197.9142    302.19086   -542.97355    4321.3892   -47.741089   -391.83659        0.408    -0.064872    -0.043248     0.021624 
-   59300    1030.0448    312.71323    3170.5168    4321.3892   -49.427435   -405.50443        0.407    -0.064713    -0.043142     0.021571 
-   59400    1094.0101    288.51443   -135.30127    4321.3892   -66.527983   -395.05055        0.406    -0.064554    -0.043036     0.021518 
-   59500    1140.5323    290.07266   -136.97122    4321.3892   -78.896083   -409.19296        0.405    -0.064395     -0.04293     0.021465 
-   59600    1151.8046    298.66285   -1362.6887    4321.3892   -70.445126   -410.52339        0.404    -0.064236    -0.042824     0.021412 
-   59700    1169.1076    302.26559   -2532.3752    4321.3892    -37.29226   -381.47285        0.403    -0.064077    -0.042718     0.021359 
-   59800    1225.9556    299.94443    2046.6484    4321.3892   -26.879028   -368.41659        0.402    -0.063918    -0.042612     0.021306 
-   59900    1203.7598    308.43157   -1718.7106    4321.3892   -29.490568   -380.69217        0.401    -0.063759    -0.042506     0.021253 
-   60000    1339.7778    290.59665    5174.5919    4321.3892    -63.25666   -394.15019          0.4      -0.0636      -0.0424       0.0212 
-   60100    1283.0518      301.006    1072.1125    4321.3892   -76.746632   -419.49296        0.399    -0.063441    -0.042294     0.021147 
-   60200    1266.5788    296.75054    3073.0908    4321.3892   -53.431298   -391.33207        0.398    -0.063282    -0.042188     0.021094 
-   60300    1236.2954     301.3409    2231.5956    4321.3892   -35.158252   -378.28592        0.397    -0.063123    -0.042082     0.021041 
-   60400    1240.1428    298.50171   -2606.4943    4321.3892   -23.187386   -363.08216        0.396    -0.062964    -0.041976     0.020988 
-   60500    1287.4695    298.98638    -4083.109    4321.3892   -19.351805   -359.79845        0.395    -0.062805     -0.04187     0.020935 
-   60600    1256.0799    309.03794    1689.4142    4321.3892   -18.136379   -370.02844        0.394    -0.062646    -0.041764     0.020882 
-   60700    1473.4736    291.31528   -4399.5982    4321.3892   -46.285818   -377.99763        0.393    -0.062487    -0.041658     0.020829 
-   60800    1469.5993    298.09086   -2114.5744    4321.3892   -64.728256   -404.15521        0.392    -0.062328    -0.041552     0.020776 
-   60900    1351.8647    301.82531    1195.9996    4321.3892    -60.54867   -404.22792        0.391    -0.062169    -0.041446     0.020723 
-   61000    1454.3885    326.14951    3230.5616    4321.3892   -29.264127   -400.64061         0.39     -0.06201     -0.04134      0.02067 
-   61100    1413.7299    309.83625    1071.8759    4321.3892   -11.491654   -364.29273        0.389    -0.061851    -0.041234     0.020617 
-   61200    1511.3269    304.03823   -3614.7636    4321.3892     -22.0964   -368.29544        0.388    -0.061692    -0.041128     0.020564 
-   61300    1505.6042    286.81143    2304.6895    4321.3892    -32.03402   -358.61743        0.387    -0.061533    -0.041022     0.020511 
-   61400    1437.6293    296.36687    439.05049    4321.3892    -31.30087   -368.76476        0.386    -0.061374    -0.040916     0.020458 
-   61500    1476.4714    307.37412   -774.59957    4321.3892   -30.968356   -380.96588        0.385    -0.061215     -0.04081     0.020405 
-   61600    1408.3734    302.08828   -3991.1109    4321.3892   -38.471612    -382.4503        0.384    -0.061056    -0.040704     0.020352 
-   61700    1330.1859    290.32821   -146.36699    4321.3892   -53.518431    -384.1063        0.383    -0.060897    -0.040598     0.020299 
-   61800    1339.6471    295.62675    2477.6716    4321.3892   -66.939615   -403.56076        0.382    -0.060738    -0.040492     0.020246 
-   61900    1217.6828    312.21405   -750.60541    4321.3892   -64.480611   -419.98921        0.381    -0.060579    -0.040386     0.020193 
-   62000    1130.7924    307.03705    3799.9385    4321.3892   -31.850693    -381.4644         0.38     -0.06042     -0.04028      0.02014 
-   62100    1041.1524    328.20676   -985.34613    4321.3892   -23.464869   -397.18387        0.379    -0.060261    -0.040174     0.020087 
-   62200    1005.0515    293.19207   -4354.0646    4321.3892   -50.010544    -383.8594        0.378    -0.060102    -0.040068     0.020034 
-   62300    967.82595    290.45302   -1737.2372    4321.3892   -55.010015      -385.74        0.377    -0.059943    -0.039962     0.019981 
-   62400    919.83548    308.17944   -5219.4122    4321.3892   -55.897546   -406.81205        0.376    -0.059784    -0.039856     0.019928 
-   62500    951.69223    296.62641    866.66483    4321.3892   -48.347298   -386.10672        0.375    -0.059625     -0.03975     0.019875 
-   62600    1016.6086    321.30644   -1899.0223    4321.3892   -28.815916   -394.67774        0.374    -0.059466    -0.039644     0.019822 
-   62700    993.59351    321.99269    2077.3824    4321.3892   -26.948954   -393.59219        0.373    -0.059307    -0.039538     0.019769 
-   62800    985.59549    290.97037    1.4073628    4321.3892   -50.859647   -382.17872        0.372    -0.059148    -0.039432     0.019716 
-   62900    986.24975    292.19861      934.748    4321.3892   -74.569072    -407.2867        0.371    -0.058989    -0.039326     0.019663 
-   63000    987.01579    276.65806   -2749.3119    4321.3892   -74.814027    -389.8361         0.37     -0.05883     -0.03922      0.01961 
-   63100    1005.3032    310.06478    4702.1263    4321.3892   -52.483074   -405.54436        0.369    -0.058671    -0.039114     0.019557 
-   63200     987.1861    307.68141    2988.1799    4321.3892   -46.558649   -396.90607        0.368    -0.058512    -0.039008     0.019504 
-   63300    994.75393    308.01069   -578.77914    4321.3892   -44.582813   -395.30518        0.367    -0.058353    -0.038902     0.019451 
-   63400    996.16877    298.88035    1524.9191    4321.3892   -38.913971    -379.2399        0.366    -0.058194    -0.038796     0.019398 
-   63500    1042.0782    292.91131   -5971.8817    4321.3892    -41.66094    -375.1901        0.365    -0.058035     -0.03869     0.019345 
-   63600    1068.8065    306.53129    1976.6532    4321.3892   -41.913961   -390.95178        0.364    -0.057876    -0.038584     0.019292 
-   63700    1044.9852    284.76418    2643.7779    4321.3892   -39.143076   -363.39535        0.363    -0.057717    -0.038478     0.019239 
-   63800    1062.3969    298.75507   -999.27365    4321.3892   -27.592504   -367.77578        0.362    -0.057558    -0.038372     0.019186 
-   63900    1138.9378    306.26797   -1413.4629    4321.3892   -9.3266769   -358.06465        0.361    -0.057399    -0.038266     0.019133 
-   64000    1272.4945    303.78125   -335.35405    4321.3892   -4.3329417   -350.23937         0.36     -0.05724     -0.03816      0.01908 
-   64100    1312.2702    294.15493    3034.6205    4321.3892   -37.694767   -372.63999        0.359    -0.057081    -0.038054     0.019027 
-   64200    1346.6679    307.72819    475.55162    4321.3892   -57.723648   -408.12433        0.358    -0.056922    -0.037948     0.018974 
-   64300     1314.551    290.12066    94.479663    4321.3892   -50.744391   -381.09592        0.357    -0.056763    -0.037842     0.018921 
-   64400    1427.8314    311.02065    495.21527    4321.3892   -28.799889    -382.9496        0.356    -0.056604    -0.037736     0.018868 
-   64500    1509.8776    302.24828   -4630.5057    4321.3892   -7.6322884   -351.79317        0.355    -0.056445     -0.03763     0.018815 
-   64600     1499.974     321.9148    -2187.762    4321.3892   -7.6294882   -374.18403        0.354    -0.056286    -0.037524     0.018762 
-   64700    1325.7415    320.12492   -2393.8425    4321.3892   -22.184668   -386.70113        0.353    -0.056127    -0.037418     0.018709 
-   64800    1270.9779    284.27719    1149.2395    4321.3892   -44.872694   -368.57044        0.352    -0.055968    -0.037312     0.018656 
-   64900    1361.9604    303.11849   -96.173687    4321.3892   -49.807926   -394.95969        0.351    -0.055809    -0.037206     0.018603 
-   65000    1351.7059    317.13352     3621.778    4321.3892   -37.987561   -399.09781         0.35     -0.05565      -0.0371      0.01855 
-   65100     1207.153    308.42341     1285.612    4321.3892   -6.8280691   -358.02038        0.349    -0.055491    -0.036994     0.018497 
-   65200     1103.705    327.67908   -1180.2547    4321.3892    10.467809   -362.65034        0.348    -0.055332    -0.036888     0.018444 
-   65300    1117.9855     283.3309   -5897.7557    4321.3892   -16.347315   -338.96755        0.347    -0.055173    -0.036782     0.018391 
-   65400    1072.0561    297.06415   -3527.5453    4321.3892   -30.100726   -368.35859        0.346    -0.055014    -0.036676     0.018338 
-   65500    1091.1828    289.19574   -263.91647    4321.3892   -36.726619   -366.02497        0.345    -0.054855     -0.03657     0.018285 
-   65600    1056.4773    277.59113    17.826477    4321.3892   -45.444837   -361.52938        0.344    -0.054696    -0.036464     0.018232 
-   65700    1115.3443    295.31791   -325.41511    4321.3892   -45.376366   -381.64584        0.343    -0.054537    -0.036358     0.018179 
-   65800    1102.5791    321.60566    -2693.295    4321.3892   -20.885923   -387.08846        0.342    -0.054378    -0.036252     0.018126 
-   65900    1130.3094    312.08818    1898.3697    4321.3892   -9.3230928   -364.68837        0.341    -0.054219    -0.036146     0.018073 
-   66000    1172.9861    296.70849   -1219.5567    4321.3892   -29.047043   -366.89993         0.34     -0.05406     -0.03604      0.01802 
-   66100     1235.307    275.35421   -2216.7691    4321.3892   -59.969798   -373.50722        0.339    -0.053901    -0.035934     0.017967 
-   66200    1220.9078     280.3656   -2351.0601    4321.3892   -56.667746   -375.91149        0.338    -0.053742    -0.035828     0.017914 
-   66300    1221.7806    294.51732   -237.93786    4321.3892   -38.485349   -373.84322        0.337    -0.053583    -0.035722     0.017861 
-   66400      1200.05    302.11643    -4952.776    4321.3892   -25.358943   -369.36968        0.336    -0.053424    -0.035616     0.017808 
-   66500    1227.2101    298.99218    2712.3452    4321.3892    -29.65904    -370.1123        0.335    -0.053265     -0.03551     0.017755 
-   66600    1110.8849    301.20021   -1043.8099    4321.3892   -31.942166   -374.90964        0.334    -0.053106    -0.035404     0.017702 
-   66700     1068.631    292.78878   -2889.2863    4321.3892   -42.627291   -376.01692        0.333    -0.052947    -0.035298     0.017649 
-   66800    1049.0076    296.92779    1599.3389    4321.3892   -69.991488   -408.09409        0.332    -0.052788    -0.035192     0.017596 
-   66900    1006.4394    291.08935   -2025.7368    4321.3892   -80.016068   -411.47061        0.331    -0.052629    -0.035086     0.017543 
-   67000    933.71361    291.51597   -868.29184    4321.3892   -52.619086   -384.55941         0.33     -0.05247     -0.03498      0.01749 
-   67100    1000.5391    296.09921    -971.3371    4321.3892   -27.959885     -365.119        0.329    -0.052311    -0.034874     0.017437 
-   67200    959.41972    305.39301   -3331.8394    4321.3892   -20.377927   -368.11961        0.328    -0.052152    -0.034768     0.017384 
-   67300    997.11165    308.79236   -1666.5021    4321.3892   -23.447852   -375.06027        0.327    -0.051993    -0.034662     0.017331 
-   67400    1037.7486    288.90783   -2654.1538    4321.3892    -59.15486   -388.12538        0.326    -0.051834    -0.034556     0.017278 
-   67500    1145.6959    292.91423    848.08306    4321.3892   -65.461721    -398.9942        0.325    -0.051675     -0.03445     0.017225 
-   67600    1151.0835    300.89088   -697.10917    4321.3892   -55.618792   -398.23404        0.324    -0.051516    -0.034344     0.017172 
-   67700    1206.6204    302.03496    191.78527    4321.3892   -53.170774   -397.08875        0.323    -0.051357    -0.034238     0.017119 
-   67800    1250.8289    295.73462   -1082.9189    4321.3892    -46.30854   -383.05251        0.322    -0.051198    -0.034132     0.017066 
-   67900    1352.1469    310.33009   -445.87595    4321.3892   -34.347802   -387.71119        0.321    -0.051039    -0.034026     0.017013 
-   68000    1381.7609    316.27373    2347.8519    4321.3892   -35.405925   -395.53716         0.32     -0.05088     -0.03392      0.01696 
-   68100    1409.5061    299.59842    1879.3193    4321.3892   -55.171086   -396.31465        0.319    -0.050721    -0.033814     0.016907 
-   68200    1463.8801    287.18607   -1648.6939    4321.3892   -70.439895    -397.4499        0.318    -0.050562    -0.033708     0.016854 
-   68300    1510.7021    302.46588   -204.86032    4321.3892   -71.941199   -416.34986        0.317    -0.050403    -0.033602     0.016801 
-   68400    1516.7614     310.8348   -2887.9555    4321.3892   -39.832406   -393.77049        0.316    -0.050244    -0.033496     0.016748 
-   68500    1576.2085    306.94666    1623.4611    4321.3892    -21.39458   -370.90537        0.315    -0.050085     -0.03339     0.016695 
-   68600    1543.1116    311.15402   -2393.6751    4321.3892   -36.003281   -390.30486        0.314    -0.049926    -0.033284     0.016642 
-   68700    1493.9099    302.07351    1304.4017    4321.3892   -60.851097   -404.81297        0.313    -0.049767    -0.033178     0.016589 
-   68800    1486.6602    310.17555    2097.0392    4321.3892   -65.380752   -418.56817        0.312    -0.049608    -0.033072     0.016536 
-   68900     1441.925    292.88451    5623.1811    4321.3892   -57.875297   -391.37393        0.311    -0.049449    -0.032966     0.016483 
-   69000    1439.2227    312.23729    1894.2636    4321.3892   -44.357668   -399.89272         0.31     -0.04929     -0.03286      0.01643 
-   69100    1500.8841    294.38941    -4367.628    4321.3892   -46.824353   -382.03658        0.309    -0.049131    -0.032754     0.016377 
-   69200    1498.3127    270.89942   -345.10967    4321.3892   -81.614725   -390.07962        0.308    -0.048972    -0.032648     0.016324 
-   69300    1441.8206    269.87071   -1462.4696    4321.3892   -89.402164    -396.6957        0.307    -0.048813    -0.032542     0.016271 
-   69400    1285.3472    301.87632   -1571.9996    4321.3892   -63.142569    -406.8799        0.306    -0.048654    -0.032436     0.016218 
-   69500    1272.3045    294.83136    1544.4043    4321.3892   -47.557344    -383.2728        0.305    -0.048495     -0.03233     0.016165 
-   69600    1178.5881     309.0537   -1923.9922    4321.3892    -41.98845   -393.89845        0.304    -0.048336    -0.032224     0.016112 
-   69700    1241.3437     291.7546   -1370.2813    4321.3892   -45.335699   -377.54775        0.303    -0.048177    -0.032118     0.016059 
-   69800    1263.2181    295.75641   -3052.8262    4321.3892   -60.446519    -397.2153        0.302    -0.048018    -0.032012     0.016006 
-   69900     1258.607    268.71892    4143.7634    4321.3892   -76.880663   -382.86268        0.301    -0.047859    -0.031906     0.015953 
-   70000    1410.8732    296.48862   -3956.9512    4321.3892   -57.027265    -394.6298          0.3      -0.0477      -0.0318       0.0159 
-   70100    1488.4151    295.96618    1425.6729    4321.3892   -27.739662   -364.74731        0.299    -0.047541    -0.031694     0.015847 
-   70200    1647.6924    292.29923    2227.3415    4321.3892    -29.02516   -361.85736        0.298    -0.047382    -0.031588     0.015794 
-   70300    1624.1748    305.77145   -1136.1434    4321.3892   -35.330855   -383.50346        0.297    -0.047223    -0.031482     0.015741 
-   70400    1542.9265    304.46558    3578.5597    4321.3892   -45.863597   -392.54925        0.296    -0.047064    -0.031376     0.015688 
-   70500    1498.2656    281.94941   -3427.8485    4321.3892   -73.341443   -394.38862        0.295    -0.046905     -0.03127     0.015635 
-   70600    1515.2725    282.52393    853.88912    4321.3892   -77.869347   -399.57071        0.294    -0.046746    -0.031164     0.015582 
-   70700    1586.1705    298.71664   -1204.9247    4321.3892   -45.904617   -386.04413        0.293    -0.046587    -0.031058     0.015529 
-   70800    1514.8218     316.1466    1475.6179    4321.3892   -32.624056   -392.61053        0.292    -0.046428    -0.030952     0.015476 
-   70900    1477.7097    308.50249    1384.3425    4321.3892   -29.957766   -381.24013        0.291    -0.046269    -0.030846     0.015423 
-   71000    1449.0568    294.92703    1642.7682    4321.3892   -46.013937   -381.83833         0.29     -0.04611     -0.03074      0.01537 
-   71100    1493.6782    285.02046   -2167.4471    4321.3892   -75.892348   -400.43643        0.289    -0.045951    -0.030634     0.015317 
-   71200    1544.1097    281.81433   -1217.0994    4321.3892   -85.822154   -406.71552        0.288    -0.045792    -0.030528     0.015264 
-   71300    1469.7208     286.5228     -1539.78    4321.3892   -41.892594   -368.14735        0.287    -0.045633    -0.030422     0.015211 
-   71400    1449.0855    321.61648   -2821.8343    4321.3892   -20.858102   -387.07296        0.286    -0.045474    -0.030316     0.015158 
-   71500    1443.9666    299.67901    870.35935    4321.3892   -22.276837   -363.51216        0.285    -0.045315     -0.03021     0.015105 
-   71600    1603.1264    304.98141   -1015.4745    4321.3892   -35.736247   -383.00926        0.284    -0.045156    -0.030104     0.015052 
-   71700     1537.898    283.01011   -1297.8055    4321.3892   -40.661699   -362.91666        0.283    -0.044997    -0.029998     0.014999 
-   71800    1576.5932    287.64494    979.97727    4321.3892   -38.500366   -366.03287        0.282    -0.044838    -0.029892     0.014946 
-   71900    1573.5724    321.58522     162.3226    4321.3892   -11.438465   -377.61772        0.281    -0.044679    -0.029786     0.014893 
-   72000    1542.4963    321.47604    1342.1483    4321.3892    1.2852737   -364.76967         0.28     -0.04452     -0.02968      0.01484 
-   72100     1546.417    321.54386    3549.0109    4321.3892   -30.268448   -396.40061        0.279    -0.044361    -0.029574     0.014787 
-   72200    1619.1789    282.87694   -953.91106    4321.3892   -48.565885   -370.66921        0.278    -0.044202    -0.029468     0.014734 
-   72300    1547.0743    292.03166   -2872.5111    4321.3892   -42.941711   -375.46924        0.277    -0.044043    -0.029362     0.014681 
-   72400    1521.6066       295.43   -3683.3134    4321.3892   -41.598728   -377.99584        0.276    -0.043884    -0.029256     0.014628 
-   72500    1458.9527    299.95101    975.47477    4321.3892    -65.59785    -407.1429        0.275    -0.043725     -0.02915     0.014575 
-   72600    1370.0501    286.66416    424.17432    4321.3892   -85.627498   -412.04322        0.274    -0.043566    -0.029044     0.014522 
-   72700     1431.744    303.16582    714.70899    4321.3892    -61.83441   -407.04006        0.273    -0.043407    -0.028938     0.014469 
-   72800    1375.3155    322.76311    329.69981    4321.3892    -41.86712   -409.38761        0.272    -0.043248    -0.028832     0.014416 
-   72900    1192.3719    296.98785     6083.297    4321.3892   -44.126405    -382.2974        0.271    -0.043089    -0.028726     0.014363 
-   73000    1097.7242     294.0648   -1766.0181    4321.3892   -51.869743   -386.71235         0.27     -0.04293     -0.02862      0.01431 
-   73100     1076.688    296.68955   -1472.1064    4321.3892    -60.45223   -398.28355        0.269    -0.042771    -0.028514     0.014257 
-   73200    1093.8799    310.19016   -2587.2684    4321.3892   -53.737775   -406.94183        0.268    -0.042612    -0.028408     0.014204 
-   73300     1115.362    312.39904    592.03933    4321.3892   -27.062516   -382.78176        0.267    -0.042453    -0.028302     0.014151 
-   73400    1113.7177    297.08897    3291.3976    4321.3892   -25.709994   -363.99612        0.266    -0.042294    -0.028196     0.014098 
-   73500    1113.2105    294.62582   -3259.6857    4321.3892   -49.445516   -384.92693        0.265    -0.042135     -0.02809     0.014045 
-   73600     1179.918    272.47315    3069.2226    4321.3892   -74.441257    -384.6981        0.264    -0.041976    -0.027984     0.013992 
-   73700    1256.3957    298.29539    2617.7644    4321.3892   -69.195573   -408.85542        0.263    -0.041817    -0.027878     0.013939 
-   73800    1268.3719    295.03664    2607.2444    4321.3892   -44.831698    -380.7809        0.262    -0.041658    -0.027772     0.013886 
-   73900    1463.6979    305.48994   -3625.3868    4321.3892    -40.92813   -388.78018        0.261    -0.041499    -0.027666     0.013833 
-   74000    1465.1193    291.28264    694.64704    4321.3892   -38.157024   -369.83167         0.26     -0.04134     -0.02756      0.01378 
-   74100    1438.2529    296.94609   -731.80093    4321.3892    -45.52034   -383.64377        0.259    -0.041181    -0.027454     0.013727 
-   74200    1516.0104     289.1068    675.96434    4321.3892   -61.598049   -390.79513        0.258    -0.041022    -0.027348     0.013674 
-   74300    1587.1253    277.45284    1637.2241    4321.3892   -78.649351   -394.57642        0.257    -0.040863    -0.027242     0.013621 
-   74400    1753.5361    291.40801   -3090.4182    4321.3892   -67.755875   -399.57327        0.256    -0.040704    -0.027136     0.013568 
-   74500    1677.3722    299.28686   -3313.9786    4321.3892   -30.950068   -371.73887        0.255    -0.040545     -0.02703     0.013515 
-   74600    1434.1064    302.44799   -18.380358    4321.3892   -25.175239   -369.56352        0.254    -0.040386    -0.026924     0.013462 
-   74700     1342.371    297.85134    3771.5147    4321.3892   -33.006212   -372.16043        0.253    -0.040227    -0.026818     0.013409 
-   74800    1178.0811    292.49458    3304.0509    4321.3892   -59.979905   -393.03454        0.252    -0.040068    -0.026712     0.013356 
-   74900    1151.9332    286.17072    2980.6397    4321.3892   -76.124824   -401.97868        0.251    -0.039909    -0.026606     0.013303 
-   75000     1065.945    292.09232    295.41005    4321.3892   -85.069873   -417.66647         0.25     -0.03975      -0.0265      0.01325 
-   75100    1107.4713    284.28788   -2018.5999    4321.3892   -68.485866   -392.19579        0.249    -0.039591    -0.026394     0.013197 
-   75200    1149.9675    306.53166   -2535.3153    4321.3892   -35.049613   -384.08785        0.248    -0.039432    -0.026288     0.013144 
-   75300    1223.1391    296.17638   -365.77175    4321.3892    -19.56728   -356.81427        0.247    -0.039273    -0.026182     0.013091 
-   75400    1229.8157    313.04566    15.836397    4321.3892   -22.673741   -379.12927        0.246    -0.039114    -0.026076     0.013038 
-   75500    1378.2162    289.14986    732.83787    4321.3892   -50.618223   -379.86433        0.245    -0.038955     -0.02597     0.012985 
-   75600    1546.6441    282.64988   -369.02769    4321.3892   -65.458345   -387.30312        0.244    -0.038796    -0.025864     0.012932 
-   75700    1595.9789    297.09886    97.783003    4321.3892   -51.223044   -389.52044        0.243    -0.038637    -0.025758     0.012879 
-   75800    1473.0955    313.69905    1254.6965    4321.3892   -4.4949341   -361.69446        0.242    -0.038478    -0.025652     0.012826 
-   75900    1406.5425    319.65001   -2634.7423    4321.3892   -1.4417459   -365.41745        0.241    -0.038319    -0.025546     0.012773 
-   76000    1233.2098    292.68683   -6206.3357    4321.3892   -19.182302   -352.45585         0.24     -0.03816     -0.02544      0.01272 
-   76100     1235.824    292.54243     1408.022    4321.3892   -31.656051   -364.76518        0.239    -0.038001    -0.025334     0.012667 
-   76200    1254.3835    291.55594    1303.0381    4321.3892   -45.457237   -377.44308        0.238    -0.037842    -0.025228     0.012614 
-   76300    1218.6554    312.57231    3146.9596    4321.3892    -35.14061   -391.05715        0.237    -0.037683    -0.025122     0.012561 
-   76400    1262.9973    307.49295    1169.1755    4321.3892   -1.6615175   -351.79434        0.236    -0.037524    -0.025016     0.012508 
-   76500    1329.3691    305.22345   -1550.3909    4321.3892   -6.1477563   -353.69638        0.235    -0.037365     -0.02491     0.012455 
-   76600    1442.8477    288.94065    2353.5909    4321.3892   -28.021742   -357.02962        0.234    -0.037206    -0.024804     0.012402 
-   76700    1383.4872    277.31061   -627.84895    4321.3892   -39.947239   -355.71236        0.233    -0.037047    -0.024698     0.012349 
-   76800    1358.7224    308.65216     3610.739    4321.3892   -19.894917    -371.3477        0.232    -0.036888    -0.024592     0.012296 
-   76900     1157.235    328.57162   -2543.7663    4321.3892    20.509834   -353.62462        0.231    -0.036729    -0.024486     0.012243 
-   77000    1071.8099    311.71845   -438.57014    4321.3892   -9.8617544   -364.80603         0.23     -0.03657     -0.02438      0.01219 
-   77100    1083.9681    294.79174    3619.1427    4321.3892   -37.407732   -373.07808        0.229    -0.036411    -0.024274     0.012137 
-   77200    1120.8816    299.05605   -3701.5343    4321.3892   -49.201955   -389.72794        0.228    -0.036252    -0.024168     0.012084 
-   77300    1126.4406    280.40556    1886.9032    4321.3892   -59.967853    -379.2571        0.227    -0.036093    -0.024062     0.012031 
-   77400    1157.2003    278.05908   -3071.5018    4321.3892   -59.980944   -376.59832        0.226    -0.035934    -0.023956     0.011978 
-   77500    1255.5051    298.62758    4646.0579    4321.3892   -19.275305   -359.31341        0.225    -0.035775     -0.02385     0.011925 
-   77600    1222.8547    317.47826   -909.33495    4321.3892   -9.6769131   -371.17971        0.224    -0.035616    -0.023744     0.011872 
-   77700    1189.3826     303.6746   -1329.6459    4321.3892   -22.834184   -368.61917        0.223    -0.035457    -0.023638     0.011819 
-   77800    1268.2606    297.80569    1895.5125    4321.3892   -45.705099   -384.80733        0.222    -0.035298    -0.023532     0.011766 
-   77900    1399.7798    282.86783   -1780.6558    4321.3892   -54.197027   -376.28998        0.221    -0.035139    -0.023426     0.011713 
-   78000    1533.4754     316.1688    6048.6481    4321.3892   -19.033456   -379.04521         0.22     -0.03498     -0.02332      0.01166 
-   78100    1586.7205    327.72863   -1861.5675    4321.3892   -6.0317701   -379.20634        0.219    -0.034821    -0.023214     0.011607 
-   78200    1660.5687    317.41389    1565.6924    4321.3892   -33.708357   -395.13785        0.218    -0.034662    -0.023108     0.011554 
-   78300    1465.9171     288.3383   -2174.3094    4321.3892   -54.747338   -383.06935        0.217    -0.034503    -0.023002     0.011501 
-   78400    1493.0227    289.59551   -3186.0506    4321.3892    -45.05081   -374.80436        0.216    -0.034344    -0.022896     0.011448 
-   78500    1246.8585    324.91904    3468.4138    4321.3892   -27.702019    -397.6774        0.215    -0.034185     -0.02279     0.011395 
-   78600    1049.0412    321.59024    -1450.249    4321.3892   -29.611667   -395.79664        0.214    -0.034026    -0.022684     0.011342 
-   78700    1054.8263    303.80137    1640.1282    4321.3892   -74.214364    -420.1437        0.213    -0.033867    -0.022578     0.011289 
-   78800    1022.3183    265.79541    959.40155    4321.3892    -79.62816   -382.28127        0.212    -0.033708    -0.022472     0.011236 
-   78900    1014.2998    288.59556   -2675.1901    4321.3892    -56.51364   -385.12859        0.211    -0.033549    -0.022366     0.011183 
-   79000    920.78868    283.67264    300.13449    4321.3892   -39.391387   -362.40076         0.21     -0.03339     -0.02226      0.01113 
-   79100    909.09246    292.16901   -4130.8787    4321.3892   -30.549585    -363.2335        0.209    -0.033231    -0.022154     0.011077 
-   79200    961.84005    308.03944   -207.53964    4321.3892   -15.889616   -366.64472        0.208    -0.033072    -0.022048     0.011024 
-   79300    1095.2669    324.41484   -2054.4102    4321.3892    11.177762   -358.22351        0.207    -0.032913    -0.021942     0.010971 
-   79400    1208.1187    327.28794    3420.3663    4321.3892   -1.6309289   -374.30371        0.206    -0.032754    -0.021836     0.010918 
-   79500     1200.719    293.72582    572.91398    4321.3892    -37.35439   -371.81101        0.205    -0.032595     -0.02173     0.010865 
-   79600    1372.7816    281.72767    -649.1602    4321.3892   -54.459048   -375.25374        0.204    -0.032436    -0.021624     0.010812 
-   79700    1256.0094    274.07281    1489.0751    4321.3892    -62.53848   -374.61681        0.203    -0.032277    -0.021518     0.010759 
-   79800    1181.8019    307.53163    -3364.599    4321.3892   -45.640224   -395.81709        0.202    -0.032118    -0.021412     0.010706 
-   79900    1192.0064    309.17794    4906.0274    4321.3892   -12.846247   -364.89772        0.201    -0.031959    -0.021306     0.010653 
-   80000    1174.1659    302.26995    1280.3928    4321.3892   -5.1589525    -349.3445          0.2      -0.0318      -0.0212       0.0106 
-   80100    1203.8862    313.94787   -301.77535    4321.3892   -13.687319   -371.17016        0.199    -0.031641    -0.021094     0.010547 
-   80200    1299.7813    307.14057   -2105.4577    4321.3892   -26.789437   -376.52102        0.198    -0.031482    -0.020988     0.010494 
-   80300    1302.7846    291.82399   -1119.5507    4321.3892    -37.36617   -369.65722        0.197    -0.031323    -0.020882     0.010441 
-   80400      1299.29    300.36528   -2252.1836    4321.3892   -52.128162   -394.14493        0.196    -0.031164    -0.020776     0.010388 
-   80500    1280.6377    272.89763   -2299.1563    4321.3892   -67.429921   -378.17011        0.195    -0.031005     -0.02067     0.010335 
-   80600    1215.2532    286.36855    696.19725    4321.3892   -67.944827   -394.02394        0.194    -0.030846    -0.020564     0.010282 
-   80700    1127.4491    295.05295   -3930.2547    4321.3892   -47.199435   -383.16721        0.193    -0.030687    -0.020458     0.010229 
-   80800    999.84018    302.80979    2163.2107    4321.3892   -39.093452   -383.89371        0.192    -0.030528    -0.020352     0.010176 
-   80900    1009.1462    298.41366     2175.264    4321.3892   -59.635045   -399.42956        0.191    -0.030369    -0.020246     0.010123 
-   81000    1024.7819     288.6831    498.89264    4321.3892   -75.570197   -404.28482         0.19     -0.03021     -0.02014      0.01007 
-   81100    1075.7067    304.72563    874.37288    4321.3892   -67.537207   -414.51897        0.189    -0.030051    -0.020034     0.010017 
-   81200    1230.1934     293.5222   -1104.4165    4321.3892   -29.503936    -363.7287        0.188    -0.029892    -0.019928     0.009964 
-   81300    1238.5269     299.1119    -464.4527    4321.3892   -15.936818    -356.5264        0.187    -0.029733    -0.019822     0.009911 
-   81400    1227.6667    305.35892   -4741.4921    4321.3892   -26.795679   -374.49854        0.186    -0.029574    -0.019716     0.009858 
-   81500    1327.6112    291.98101    2389.2229    4321.3892   -48.389193   -380.85905        0.185    -0.029415     -0.01961     0.009805 
-   81600    1304.4693    273.84925   -1534.1727    4321.3892   -76.092684   -387.91645        0.184    -0.029256    -0.019504     0.009752 
-   81700    1249.4855    290.14149   -258.64481    4321.3892   -65.788573   -396.16382        0.183    -0.029097    -0.019398     0.009699 
-   81800    1141.2544    297.00088   -520.73127    4321.3892   -32.268717   -370.45454        0.182    -0.028938    -0.019292     0.009646 
-   81900    1053.5453    305.01995    1180.6357    4321.3892   -30.329782   -377.64667        0.181    -0.028779    -0.019186     0.009593 
-   82000    1138.1993    308.36017    802.25273    4321.3892   -37.346807   -388.46711         0.18     -0.02862     -0.01908      0.00954 
-   82100    1152.0662    286.33579   -59.921271    4321.3892   -54.613276   -380.65509        0.179    -0.028461    -0.018974     0.009487 
-   82200    1144.8307    288.16278   -4116.2412    4321.3892   -67.679015   -395.80117        0.178    -0.028302    -0.018868     0.009434 
-   82300    1184.1184    290.50969     194.8387    4321.3892   -53.980193    -384.7747        0.177    -0.028143    -0.018762     0.009381 
-   82400    1209.9016     309.5781    1006.0036    4321.3892    -17.92937   -370.43649        0.176    -0.027984    -0.018656     0.009328 
-   82500    1296.3849    333.47263     3388.248    4321.3892   -17.636551   -397.35164        0.175    -0.027825     -0.01855     0.009275 
-   82600    1322.1709    315.39545    3616.3083    4321.3892   -41.698965   -400.83012        0.174    -0.027666    -0.018444     0.009222 
-   82700     1348.908    307.91986   -356.15723    4321.3892   -55.386197   -406.00513        0.173    -0.027507    -0.018338     0.009169 
-   82800    1351.3654    301.61449   -304.17021    4321.3892   -54.446675   -397.88588        0.172    -0.027348    -0.018232     0.009116 
-   82900    1449.9021    290.29813   -2641.0954    4321.3892   -42.934199   -373.48781        0.171    -0.027189    -0.018126     0.009063 
-   83000    1429.2569    294.67847   -3161.7341    4321.3892    -18.80341   -354.34478         0.17     -0.02703     -0.01802      0.00901 
-   83100    1248.7522    311.58361   -4581.9709    4321.3892    21.903018   -332.88771        0.169    -0.026871    -0.017914     0.008957 
-   83200    1155.3892    322.80256    397.71129    4321.3892    6.5590406   -361.00637        0.168    -0.026712    -0.017808     0.008904 
-   83300    1042.0166    304.90219     2181.869    4321.3892    -18.00066   -365.18346        0.167    -0.026553    -0.017702     0.008851 
-   83400    1064.3528    319.47346    1804.7948    4321.3892   -36.280319   -400.05498        0.166    -0.026394    -0.017596     0.008798 
-   83500    1036.6416    298.26373     3280.196    4321.3892   -36.980605    -376.6044        0.165    -0.026235     -0.01749     0.008745 
-   83600    1045.3593    306.56836    268.41244    4321.3892   -27.162167   -376.24219        0.164    -0.026076    -0.017384     0.008692 
-   83700    1142.5602    319.17938   -2817.5279    4321.3892    11.519351   -351.92046        0.163    -0.025917    -0.017278     0.008639 
-   83800    1199.0982    304.75227   -248.65011    4321.3892    6.2508562   -340.76124        0.162    -0.025758    -0.017172     0.008586 
-   83900    1274.6935    313.10536    1405.5846    4321.3892   -22.180188   -378.70369        0.161    -0.025599    -0.017066     0.008533 
-   84000    1324.1121    295.11514    574.37298    4321.3892   -42.366417   -378.40501         0.16     -0.02544     -0.01696      0.00848 
-   84100    1318.5861    296.86485    3762.8637    4321.3892   -49.534737   -387.56567        0.159    -0.025281    -0.016854     0.008427 
-   84200    1370.6874    303.75231   -3985.5249    4321.3892   -45.783439   -391.65692        0.158    -0.025122    -0.016748     0.008374 
-   84300    1231.9413    307.50871   -2915.3467    4321.3892   -16.471219   -366.62198        0.157    -0.024963    -0.016642     0.008321 
-   84400    1210.2228    304.69799    513.00909    4321.3892    2.5613936   -344.38889        0.156    -0.024804    -0.016536     0.008268 
-   84500    1237.8785    308.21356   -530.00932    4321.3892   -21.057539    -372.0109        0.155    -0.024645     -0.01643     0.008215 
-   84600    1185.7403    306.06156    3813.0314    4321.3892    -34.31801   -382.82096        0.154    -0.024486    -0.016324     0.008162 
-   84700    1181.1207    311.09699   -2214.7061    4321.3892   -35.971932   -390.20857        0.153    -0.024327    -0.016218     0.008109 
-   84800    1265.9005    285.64748    1543.6173    4321.3892   -50.769407   -376.02746        0.152    -0.024168    -0.016112     0.008056 
-   84900    1329.3557    310.47277    17.278015    4321.3892   -58.796362   -412.32221        0.151    -0.024009    -0.016006     0.008003 
-   85000     1346.325    305.25193   -2304.9574    4321.3892   -36.897222   -384.47827         0.15     -0.02385      -0.0159      0.00795 
-   85100    1209.6081    319.70264   -855.99511    4321.3892   -16.010498   -380.04612        0.149    -0.023691    -0.015794     0.007897 
-   85200    1057.8025    300.39905    747.99994    4321.3892    -29.44641   -371.50163        0.148    -0.023532    -0.015688     0.007844 
-   85300    1093.0852    296.04503   -3796.9657    4321.3892   -56.550803   -393.64823        0.147    -0.023373    -0.015582     0.007791 
-   85400     1114.944     287.9267    5996.0646    4321.3892   -64.625173   -392.47851        0.146    -0.023214    -0.015476     0.007738 
-   85500    1139.7952    302.35447     1424.179    4321.3892   -56.898675   -401.18047        0.145    -0.023055     -0.01537     0.007685 
-   85600    1181.4322    297.16195   -1264.8154    4321.3892   -53.958063    -392.3273        0.144    -0.022896    -0.015264     0.007632 
-   85700    1151.9967    300.06581   -1494.5764    4321.3892   -48.233003   -389.90877        0.143    -0.022737    -0.015158     0.007579 
-   85800    1180.1337    304.71528   -2813.9114    4321.3892   -31.729368   -378.69935        0.142    -0.022578    -0.015052     0.007526 
-   85900    1231.4908    303.81537     679.3065    4321.3892   -1.0618093   -347.00709        0.141    -0.022419    -0.014946     0.007473 
-   86000    1351.3759     323.8439   -4209.0462    4321.3892    8.3430322   -360.40812         0.14     -0.02226     -0.01484      0.00742 
-   86100    1217.4675    297.50019    1900.6948    4321.3892   -37.680704   -376.43508        0.139    -0.022101    -0.014734     0.007367 
-   86200    1097.9254    296.66249   -2259.5846    4321.3892   -46.304419   -384.10493        0.138    -0.021942    -0.014628     0.007314 
-   86300    1046.6395    314.40822    3244.5567    4321.3892   -38.623876   -396.63091        0.137    -0.021783    -0.014522     0.007261 
-   86400    1124.2439    317.14638    1242.8346    4321.3892   -30.586455   -391.71134        0.136    -0.021624    -0.014416     0.007208 
-   86500    1116.2203    301.99864    1986.3313    4321.3892   -29.640585   -373.51721        0.135    -0.021465     -0.01431     0.007155 
-   86600    1151.7662    308.73976    1010.7268    4321.3892   -49.288438   -400.84097        0.134    -0.021306    -0.014204     0.007102 
-   86700    1214.3769    279.82181   -7192.9412    4321.3892   -68.781289   -387.40583        0.133    -0.021147    -0.014098     0.007049 
-   86800    1227.1318    273.74359   -1399.9173    4321.3892   -71.091613   -382.79508        0.132    -0.020988    -0.013992     0.006996 
-   86900    1355.7068    318.09194    1439.1276    4321.3892   -29.481585   -391.68315        0.131    -0.020829    -0.013886     0.006943 
-   87000    1418.3609    304.51687    1405.5514    4321.3892   -27.433918   -374.17797         0.13     -0.02067     -0.01378      0.00689 
-   87100    1543.3996    306.30616    2597.2667    4321.3892   -40.753084   -389.53455        0.129    -0.020511    -0.013674     0.006837 
-   87200    1581.2233     281.4456    1398.4944    4321.3892   -65.401997    -385.8755        0.128    -0.020352    -0.013568     0.006784 
-   87300    1608.4344    288.90307    657.69176    4321.3892   -71.740775   -400.70588        0.127    -0.020193    -0.013462     0.006731 
-   87400    1589.8361    288.80207   -2423.0643    4321.3892   -46.816706   -375.66679        0.126    -0.020034    -0.013356     0.006678 
-   87500    1596.0198    306.43195    797.01551    4321.3892   -10.230327   -359.15503        0.125    -0.019875     -0.01325     0.006625 
-   87600    1450.7093     304.7586    1626.0778    4321.3892   -6.3732385   -353.39254        0.124    -0.019716    -0.013144     0.006572 
-   87700    1415.2106      291.058   -953.75664    4321.3892   -23.216285   -354.63513        0.123    -0.019557    -0.013038     0.006519 
-   87800    1445.3284    285.90679    976.87228    4321.3892   -42.981836   -368.53516        0.122    -0.019398    -0.012932     0.006466 
-   87900    1523.2558     289.8413   -4435.6774    4321.3892   -57.430261   -387.46369        0.121    -0.019239    -0.012826     0.006413 
-   88000    1509.6204    288.59892   -1449.3486    4321.3892   -72.767517   -401.38628         0.12     -0.01908     -0.01272      0.00636 
-   88100    1408.0737    284.61042   -1059.2374    4321.3892   -56.016484   -380.09367        0.119    -0.018921    -0.012614     0.006307 
-   88200    1355.9956    314.43486   -1853.4579    4321.3892   -23.705049   -381.74241        0.118    -0.018762    -0.012508     0.006254 
-   88300    1328.7498    305.56713   -135.24607    4321.3892   -16.524549    -364.4645        0.117    -0.018603    -0.012402     0.006201 
-   88400    1239.3023    315.98318    -186.9089    4321.3892   -28.046787   -387.84718        0.116    -0.018444    -0.012296     0.006148 
-   88500    1243.9561    298.45032    1741.3549    4321.3892   -60.016345   -399.85261        0.115    -0.018285     -0.01219     0.006095 
-   88600    1258.9514    297.61301   -4225.5756    4321.3892   -66.072188   -404.95503        0.114    -0.018126    -0.012084     0.006042 
-   88700    1315.4982    289.00506    1215.6792    4321.3892   -49.522711   -378.60394        0.113    -0.017967    -0.011978     0.005989 
-   88800    1435.7808    293.59719    1698.5992    4321.3892   -38.812003   -373.12215        0.112    -0.017808    -0.011872     0.005936 
-   88900    1470.7317     303.5843    1770.3693    4321.3892   -33.651716   -379.33388        0.111    -0.017649    -0.011766     0.005883 
-   89000    1543.6925    295.31125    1312.9362    4321.3892   -38.556637   -374.81853         0.11     -0.01749     -0.01166      0.00583 
-   89100    1597.4749    296.32166    266.13031    4321.3892   -69.252426   -406.66484        0.109    -0.017331    -0.011554     0.005777 
-   89200    1529.9928    282.70874   -3419.0259    4321.3892   -82.244854   -404.15665        0.108    -0.017172    -0.011448     0.005724 
-   89300    1413.5482    295.32175   -2385.1943    4321.3892   -58.169723   -394.44358        0.107    -0.017013    -0.011342     0.005671 
-   89400    1468.0646    302.66304     1172.214    4321.3892   -51.469847     -396.103        0.106    -0.016854    -0.011236     0.005618 
-   89500    1309.5731    307.60977    1483.3447    4321.3892   -39.603523   -389.86937        0.105    -0.016695     -0.01113     0.005565 
-   89600    1352.0734    319.20595   -1624.0548    4321.3892   -16.860964   -380.33102        0.104    -0.016536    -0.011024     0.005512 
-   89700    1287.7979    313.79943   -8.9568138    4321.3892   -15.221169   -372.53499        0.103    -0.016377    -0.010918     0.005459 
-   89800    1257.6385    305.59004    1285.9128    4321.3892   -61.666783   -409.63282        0.102    -0.016218    -0.010812     0.005406 
-   89900    1132.5849    301.94285    43.825153    4321.3892   -67.546348   -411.35945        0.101    -0.016059    -0.010706     0.005353 
-   90000    984.07686    301.46766   -875.62248    4321.3892    -58.86197   -402.13398          0.1      -0.0159      -0.0106       0.0053 
-   90100    1011.4462    284.56671   -582.90569    4321.3892   -36.466325   -360.49374        0.099    -0.015741    -0.010494     0.005247 
-   90200    1211.5077    301.93537    2401.3671    4321.3892   -13.396189   -357.20077        0.098    -0.015582    -0.010388     0.005194 
-   90300    1216.3882    307.10344   -4904.2343    4321.3892   -16.538657   -366.22796        0.097    -0.015423    -0.010282     0.005141 
-   90400    1377.6512    301.23359   -1847.5685    4321.3892   -58.260523     -401.266        0.096    -0.015264    -0.010176     0.005088 
-   90500    1371.9352     288.8348    1897.7369    4321.3892   -73.433661   -402.32102        0.095    -0.015105     -0.01007     0.005035 
-   90600    1172.8524    294.94948   -1223.4496    4321.3892   -54.747146   -390.59711        0.094    -0.014946    -0.009964     0.004982 
-   90700    1049.6449    304.75869    491.81214    4321.3892   -32.483415   -379.50282        0.093    -0.014787    -0.009858     0.004929 
-   90800    1088.5448    312.11022   -92.527225    4321.3892   -14.727062   -370.11743        0.092    -0.014628    -0.009752     0.004876 
-   90900    1169.7241    314.93574   -2223.9697    4321.3892   -3.1788972    -361.7866        0.091    -0.014469    -0.009646     0.004823 
-   91000    1256.2556     295.5836   -2707.3016    4321.3892   -19.207214   -355.77922         0.09     -0.01431     -0.00954      0.00477 
-   91100    1132.3002    284.14469   -6023.7201    4321.3892   -53.764775   -377.31165        0.089    -0.014151    -0.009434     0.004717 
-   91200    1293.3931    287.66353     6150.766    4321.3892   -43.173588   -370.72726        0.088    -0.013992    -0.009328     0.004664 
-   91300    1336.8356    314.97898    -1327.131    4321.3892   -25.333246   -383.99018        0.087    -0.013833    -0.009222     0.004611 
-   91400    1289.2974    303.31879    3138.2432    4321.3892   -29.501306   -374.88114        0.086    -0.013674    -0.009116     0.004558 
-   91500    1307.7006    282.75736   -1380.4769    4321.3892   -49.448632   -371.41579        0.085    -0.013515     -0.00901     0.004505 
-   91600    1269.0586    283.29722   -1951.6655    4321.3892   -84.343844   -406.92573        0.084    -0.013356    -0.008904     0.004452 
-   91700    1144.9321    289.77029     974.6449    4321.3892   -75.621497   -405.57407        0.083    -0.013197    -0.008798     0.004399 
-   91800    1085.0704    296.98697   -4825.7121    4321.3892   -46.671488   -384.84148        0.082    -0.013038    -0.008692     0.004346 
-   91900    1160.6722    297.70607     323.7418    4321.3892   -37.504047   -376.49285        0.081    -0.012879    -0.008586     0.004293 
-   92000    1168.8859    305.08167   -2096.4485    4321.3892   -43.171767   -390.55894         0.08     -0.01272     -0.00848      0.00424 
-   92100    1228.4777    286.00549   -806.12564    4321.3892    -47.22354   -372.88925        0.079    -0.012561    -0.008374     0.004187 
-   92200    1372.4036     291.3722    43.696211    4321.3892   -39.431795   -371.20841        0.078    -0.012402    -0.008268     0.004134 
-   92300    1455.7939    291.73081   -3739.2048    4321.3892   -13.699651   -345.88461        0.077    -0.012243    -0.008162     0.004081 
-   92400     1424.055    307.65638    3533.0424    4321.3892   -12.784793   -363.10371        0.076    -0.012084    -0.008056     0.004028 
-   92500    1298.4844     294.4471    208.34033    4321.3892   -38.759251   -374.03717        0.075    -0.011925     -0.00795     0.003975 
-   92600    1297.8766     288.8217   -3247.9498    4321.3892   -58.775189   -387.64763        0.074    -0.011766    -0.007844     0.003922 
-   92700    1395.0835    284.70355    2129.8976    4321.3892   -49.160932   -373.34416        0.073    -0.011607    -0.007738     0.003869 
-   92800    1216.7991    289.23676   -1741.3631    4321.3892   -33.817002   -363.16207        0.072    -0.011448    -0.007632     0.003816 
-   92900     1155.206    307.12046    261.50735    4321.3892   -29.923125   -379.63181        0.071    -0.011289    -0.007526     0.003763 
-   93000    1086.6662    286.48532   -2352.5373    4321.3892   -35.507426    -361.7195         0.07     -0.01113     -0.00742      0.00371 
-   93100    1021.7488    288.12336    1643.5186    4321.3892   -50.027452   -378.10471        0.069    -0.010971    -0.007314     0.003657 
-   93200    1055.9022    289.43342    700.04289    4321.3892   -64.633436   -394.20243        0.068    -0.010812    -0.007208     0.003604 
-   93300    1041.2651     292.0048    2394.1531    4321.3892    -51.57702   -384.07396        0.067    -0.010653    -0.007102     0.003551 
-   93400    1053.6668    306.64253    1258.8092    4321.3892   -16.267508   -365.43199        0.066    -0.010494    -0.006996     0.003498 
-   93500    1128.6811    309.42525   -2607.9261    4321.3892   -23.331773   -375.66484        0.065    -0.010335     -0.00689     0.003445 
-   93600     1139.317    292.99169    -774.0168    4321.3892   -37.333014   -370.95369        0.064    -0.010176    -0.006784     0.003392 
-   93700    1370.9087    290.86283     1786.595    4321.3892   -45.640938   -376.83756        0.063    -0.010017    -0.006678     0.003339 
-   93800    1277.8603    318.07879   -422.91954    4321.3892   -46.284829   -408.47143        0.062    -0.009858    -0.006572     0.003286 
-   93900    1121.6075    304.32679    5.9451702    4321.3892   -49.580127   -396.10774        0.061    -0.009699    -0.006466     0.003233 
-   94000    1006.7719    283.12544   -733.87123    4321.3892   -46.292757   -368.67904         0.06     -0.00954     -0.00636      0.00318 
-   94100    935.98726    309.35995   -2763.6937    4321.3892   -16.012954   -368.27167        0.059    -0.009381    -0.006254     0.003127 
-   94200    920.27928    321.35685    4355.0455    4321.3892    9.3724178   -356.54681        0.058    -0.009222    -0.006148     0.003074 
-   94300    967.97595    312.78817    2348.5812    4321.3892    -20.00037    -376.1627        0.057    -0.009063    -0.006042     0.003021 
-   94400     1018.827    296.12119   -3374.9334    4321.3892    -32.84738   -370.03153        0.056    -0.008904    -0.005936     0.002968 
-   94500    1021.8044    296.02242    1733.7546    4321.3892   -42.175723   -379.24741        0.055    -0.008745     -0.00583     0.002915 
-   94600    1061.8865    291.58691   -3637.6907    4321.3892    -49.67462   -381.69572        0.054    -0.008586    -0.005724     0.002862 
-   94700    1117.3251    299.85297    3597.4653    4321.3892   -57.409636   -398.84305        0.053    -0.008427    -0.005618     0.002809 
-   94800    1131.5391    283.00102    3677.9322    4321.3892   -51.928185    -374.1728        0.052    -0.008268    -0.005512     0.002756 
-   94900    1237.6831    305.71843   -1190.4296    4321.3892    -21.13139   -369.24363        0.051    -0.008109    -0.005406     0.002703 
-   95000    1323.5844    308.04416    1255.5563    4321.3892   -7.0314362   -357.79191         0.05     -0.00795      -0.0053      0.00265 
-   95100    1298.9324    314.70594    812.32969    4321.3892   -15.803668    -374.1497        0.049    -0.007791    -0.005194     0.002597 
-   95200    1292.7408    299.68997    4369.0866    4321.3892   -48.802563   -390.05037        0.048    -0.007632    -0.005088     0.002544 
-   95300    1313.8364    307.27814   -2352.9934    4321.3892   -54.373095   -404.26132        0.047    -0.007473    -0.004982     0.002491 
-   95400    1201.8365    298.47877   -2718.7005    4321.3892   -45.986629   -385.85528        0.046    -0.007314    -0.004876     0.002438 
-   95500    1103.6045    306.69668   -741.22716    4321.3892   -37.949989   -387.17613        0.045    -0.007155     -0.00477     0.002385 
-   95600    1035.5871    286.79853   -1438.1728    4321.3892   -27.503416   -354.07213        0.044    -0.006996    -0.004664     0.002332 
-   95700    1013.5068    320.48771    -5332.312    4321.3892    1.4199032   -363.50966        0.043    -0.006837    -0.004558     0.002279 
-   95800    962.97959     304.6672    4340.0573    4321.3892   -20.784782   -367.70001        0.042    -0.006678    -0.004452     0.002226 
-   95900     994.9843    299.96049     1484.318    4321.3892    -52.16709   -393.72294        0.041    -0.006519    -0.004346     0.002173 
-   96000    1050.3279    294.67736    1439.7438    4321.3892   -48.622496    -384.1626         0.04     -0.00636     -0.00424      0.00212 
-   96100    1088.3112    304.24734   -1088.2219    4321.3892   -36.639733   -383.07688        0.039    -0.006201    -0.004134     0.002067 
-   96200    1132.9303    303.40913    326.74855    4321.3892   -18.241844   -363.72455        0.038    -0.006042    -0.004028     0.002014 
-   96300    1230.6357    299.38135   -2205.1375    4321.3892   -14.056249   -354.95264        0.037    -0.005883    -0.003922     0.001961 
-   96400    1209.7709     301.6218    130.93366    4321.3892   -45.370521   -388.81805        0.036    -0.005724    -0.003816     0.001908 
-   96500    1204.9443    292.54592   -682.29661    4321.3892    -62.29541    -395.4085        0.035    -0.005565     -0.00371     0.001855 
-   96600    1289.3438     300.5615    -174.9403    4321.3892   -57.725164   -399.96536        0.034    -0.005406    -0.003604     0.001802 
-   96700     1338.818     308.2797   -1794.2828    4321.3892   -28.915577   -379.94425        0.033    -0.005247    -0.003498     0.001749 
-   96800    1359.4009    305.91475    1486.7387    4321.3892   -8.4642777   -356.80006        0.032    -0.005088    -0.003392     0.001696 
-   96900    1407.6407    306.58372    544.53377    4321.3892   -25.698784   -374.79629        0.031    -0.004929    -0.003286     0.001643 
-   97000    1385.4966    288.17608    2812.0548    4321.3892   -36.040522   -364.17782         0.03     -0.00477     -0.00318      0.00159 
-   97100     1184.017    311.13508    3386.5961    4321.3892   -35.636018   -389.91602        0.029    -0.004611    -0.003074     0.001537 
-   97200    1052.5132    302.83751   -450.40793    4321.3892   -48.013358   -392.84518        0.028    -0.004452    -0.002968     0.001484 
-   97300    936.51847    296.05186    2250.9701    4321.3892    -65.08671   -402.19191        0.027    -0.004293    -0.002862     0.001431 
-   97400    879.09894    281.15562    204.89405    4321.3892   -79.023788    -399.1671        0.026    -0.004134    -0.002756     0.001378 
-   97500    868.33473    269.68695   -3949.5957    4321.3892   -90.496345   -397.58063        0.025    -0.003975     -0.00265     0.001325 
-   97600    915.76128    283.95639    441.03454    4321.3892    -55.42154     -378.754        0.024    -0.003816    -0.002544     0.001272 
-   97700    896.34506    289.78136   -6167.1083    4321.3892   -37.414959   -367.38014        0.023    -0.003657    -0.002438     0.001219 
-   97800    923.57325    298.24796   -2426.5007    4321.3892    -29.79808   -369.40392        0.022    -0.003498    -0.002332     0.001166 
-   97900    939.86442     304.1769   -769.76822    4321.3892   -28.013008   -374.36994        0.021    -0.003339    -0.002226     0.001113 
-   98000    965.49764    315.25564    4166.1952    4321.3892   -55.957081   -414.92904         0.02     -0.00318     -0.00212      0.00106 
-   98100    1078.2676    307.26587   -1181.6991    4321.3892   -78.786952    -428.6612        0.019    -0.003021    -0.002014     0.001007 
-   98200    1247.6092    289.07166    202.07604    4321.3892   -73.395206   -402.55228        0.018    -0.002862    -0.001908     0.000954 
-   98300    1200.7015    285.31381   -2299.6769    4321.3892     -45.2464   -370.12452        0.017    -0.002703    -0.001802     0.000901 
-   98400    1085.8992    311.10198   -3232.7903    4321.3892   -33.607942   -387.85026        0.016    -0.002544    -0.001696     0.000848 
-   98500    1091.9796    292.79852   -1965.1408    4321.3892   -38.555567   -371.95629        0.015    -0.002385     -0.00159     0.000795 
-   98600    1144.6557    290.76805    -4137.567    4321.3892   -50.778851   -381.86754        0.014    -0.002226    -0.001484     0.000742 
-   98700    1170.8695    283.83023    2206.1755    4321.3892   -58.562343   -381.75115        0.013    -0.002067    -0.001378     0.000689 
-   98800    1193.8331    287.40594    1967.1514    4321.3892   -74.339987   -401.60034        0.012    -0.001908    -0.001272     0.000636 
-   98900    1230.3623    289.38887   -1622.2824    4321.3892    -78.82881   -408.34707        0.011    -0.001749    -0.001166     0.000583 
-   99000    1266.8669    310.73931    4085.1571    4321.3892   -53.129655   -406.95901         0.01     -0.00159     -0.00106      0.00053 
-   99100     1251.781    306.15188    1860.7013    4321.3892   -29.112509   -377.71829        0.009    -0.001431    -0.000954     0.000477 
-   99200    1152.1594    314.46538   -138.58309    4321.3892   -26.023578   -384.09569        0.008    -0.001272    -0.000848     0.000424 
-   99300    1195.7914     294.0181    2065.5118    4321.3892   -49.077056   -383.86648        0.007    -0.001113    -0.000742     0.000371 
-   99400    1266.2656    287.47157   -2921.4005    4321.3892   -65.534324   -392.86941        0.006    -0.000954    -0.000636     0.000318 
-   99500    1269.4126    292.64019   -2312.8277    4321.3892   -58.326345   -391.54679        0.005    -0.000795     -0.00053     0.000265 
-   99600    1296.8191    302.22068    2864.3077    4321.3892   -44.992409   -389.12186        0.004    -0.000636    -0.000424     0.000212 
-   99700     1410.231    300.25576    552.56231    4321.3892   -32.773166   -374.66523        0.003    -0.000477    -0.000318     0.000159 
-   99800     1435.524     336.9684   -1254.1072    4321.3892    -4.899367   -388.59499        0.002    -0.000318    -0.000212     0.000106 
-   99900    1433.3697    319.25818    3463.0802    4321.3892    8.0883629   -355.44117        0.001    -0.000159    -0.000106      5.3e-05 
-  100000    1318.7622    291.43698   -2961.7602    4321.3892   -27.295831   -359.14621            0           -0           -0            0 
-Loop time of 78.283 on 16 procs for 100000 steps with 383 atoms
-
-Performance: 110.369 ns/day, 0.217 hours/ns, 1277.417 timesteps/s
-94.1% CPU use with 16 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 15.43      | 19.194     | 29.637     |  81.5 | 24.52
-Bond    | 3.2625     | 3.4917     | 4.0461     |  11.0 |  4.46
-Kspace  | 29.911     | 40.821     | 44.717     |  57.6 | 52.14
-Neigh   | 0.96168    | 0.96819    | 0.97633    |   0.5 |  1.24
-Comm    | 10.348     | 10.581     | 10.846     |   4.3 | 13.52
-Output  | 0.030217   | 0.031298   | 0.040418   |   1.3 |  0.04
-Modify  | 1.8451     | 1.9233     | 1.9863     |   3.6 |  2.46
-Other   |            | 1.273      |            |       |  1.63
-
-Nlocal:    23.9375 ave 37 max 16 min
-Histogram: 3 3 2 2 1 2 0 1 1 1
-Nghost:    2317.44 ave 2369 max 2273 min
-Histogram: 3 3 1 1 0 1 2 1 2 2
-Neighs:    5966.62 ave 8863 max 4086 min
-Histogram: 4 2 2 0 2 1 2 1 0 2
-
-Total # of neighbors = 95466
-Ave neighs/atom = 249.258
-Ave special neighs/atom = 4.72063
-Neighbor list builds = 3058
-Dangerous builds = 0
-PPPM initialization ...
-  using 12-bit tables for long-range coulomb (../kspace.cpp:321)
-  G vector (1/distance) = 0.288285
-  grid = 10 10 10
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.00277417
-  estimated relative force accuracy = 8.35432e-06
-  using double precision FFTs
-  3d grid and FFT values/proc = 1296 90
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 11.5
-  ghost atom cutoff = 11.5
-  binsize = 5.75, bins = 3 3 3
-  3 neighbor lists, perpetual/occasional/extra = 3 0 0
-  (1) pair lj/class2/coul/long, perpetual, skip from (3)
-      attributes: half, newton on
-      pair build: skip
-      stencil: none
-      bin: none
-  (2) pair lj/class2/coul/long/soft, perpetual, skip from (3)
-      attributes: half, newton on
-      pair build: skip
-      stencil: none
-      bin: none
-  (3) neighbor class addition, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-Total wall time: 0:01:18
diff --git a/examples/USER/fep/C7inEthanol/fep10/data.init_conf_with_heptane b/examples/USER/fep/C7inEthanol/fep10/data.init_conf_with_heptane
index 6483512de1..c225d11cbc 100644
--- a/examples/USER/fep/C7inEthanol/fep10/data.init_conf_with_heptane
+++ b/examples/USER/fep/C7inEthanol/fep10/data.init_conf_with_heptane
@@ -26,7 +26,7 @@ Masses
 7 12.0112
 8 1.00797
 
-Pair Coeffs # lj/class2/coul/long
+Pair Coeffs # hybrid
 
 1 lj/class2/coul/long 0.054 4.01
 2 lj/class2/coul/long 0.054 4.01
diff --git a/examples/USER/fep/C7inEthanol/fep10/in.deletion b/examples/USER/fep/C7inEthanol/fep10/in.deletion
index a7f09d09ba..09369932e2 100644
--- a/examples/USER/fep/C7inEthanol/fep10/in.deletion
+++ b/examples/USER/fep/C7inEthanol/fep10/in.deletion
@@ -47,7 +47,7 @@ fix ADAPT all adapt/fep 10 &
   atom charge 8 v_q3 &
   after yes
 
-thermo_style custom step spcpu temp press vol etotal pe v_lambda v_q1 v_q2 v_q3
+thermo_style custom step temp press vol etotal pe v_lambda v_q1 v_q2 v_q3
 thermo_modify line one
 thermo          100
 
diff --git a/examples/USER/fep/C7inEthanol/fep10/log.deletion b/examples/USER/fep/C7inEthanol/fep10/log.deletion
new file mode 100644
index 0000000000..d920fe105d
--- /dev/null
+++ b/examples/USER/fep/C7inEthanol/fep10/log.deletion
@@ -0,0 +1,1110 @@
+LAMMPS (10 Feb 2021)
+  using 1 OpenMP thread(s) per MPI task
+# LAMMPS atomistic input script
+
+echo            screen
+Reading data file ...
+  orthogonal box = (-0.50514130 -0.80620338 -0.86275307) to (15.783110 15.482048 15.425498)
+  2 by 1 by 2 MPI processor grid
+  reading atoms ...
+  383 atoms
+  reading velocities ...
+  383 velocities
+  scanning bonds ...
+  4 = max bonds/atom
+  scanning angles ...
+  6 = max angles/atom
+  scanning dihedrals ...
+  9 = max dihedrals/atom
+  scanning impropers ...
+  4 = max impropers/atom
+  reading bonds ...
+  342 bonds
+  reading angles ...
+  562 angles
+  reading dihedrals ...
+  534 dihedrals
+  reading impropers ...
+  348 impropers
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        1       
+  special bond factors coul:  0        0        1       
+     4 = max # of 1-2 neighbors
+     6 = max # of 1-3 neighbors
+    10 = max # of special neighbors
+  special bonds CPU = 0.000 seconds
+  read_data CPU = 0.017 seconds
+PPPM initialization ...
+  using 12-bit tables for long-range coulomb (src/kspace.cpp:339)
+  G vector (1/distance) = 0.28828666
+  grid = 10 10 10
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0027939448
+  estimated relative force accuracy = 8.4138816e-06
+  using double precision FFTW3
+  3d grid and FFT values/proc = 2448 300
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 11.5
+  ghost atom cutoff = 11.5
+  binsize = 5.75, bins = 3 3 3
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair lj/class2/coul/long, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (2) pair lj/class2/coul/long/soft, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (3) neighbor class addition, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 14.61 | 14.61 | 14.61 Mbytes
+Step Temp Press Volume TotEng PotEng v_lambda v_q1 v_q2 v_q3 
+       0    301.82904     533.3184    4321.3892   -79.144423   -422.82793            1       -0.159       -0.106        0.053 
+     100    297.06821    2966.9114    4321.3892   -67.550969   -405.81346        0.999    -0.158841    -0.105894     0.052947 
+     200    310.89475   -1076.6004    4321.3892   -32.998901   -387.00525        0.998    -0.158682    -0.105788     0.052894 
+     300    313.65424    320.85082    4321.3892   -29.026776   -386.17527        0.997    -0.158523    -0.105682     0.052841 
+     400    311.37233   -4525.9921    4321.3892   -43.910969   -398.46112        0.996    -0.158364    -0.105576     0.052788 
+     500    288.38744   -1783.6133    4321.3892   -59.978436    -388.3564        0.995    -0.158205     -0.10547     0.052735 
+     600    300.78589    2406.4287    4321.3892   -58.529305     -401.025        0.994    -0.158046    -0.105364     0.052682 
+     700    302.48787    1188.4083    4321.3892   -19.664772   -364.09847        0.993    -0.157887    -0.105258     0.052629 
+     800    324.19685     3525.573    4321.3892   -6.5601897   -375.71324        0.992    -0.157728    -0.105152     0.052576 
+     900    302.20264     580.8093    4321.3892   -31.492625   -375.60153        0.991    -0.157569    -0.105046     0.052523 
+    1000    288.09813   -3390.5519    4321.3892   -50.795044   -378.84358         0.99     -0.15741     -0.10494      0.05247 
+    1100    279.41478   -1585.8134    4321.3892   -65.305417   -383.46649        0.989    -0.157251    -0.104834     0.052417 
+    1200    297.57659   -5628.1847    4321.3892   -61.457527   -400.29889        0.988    -0.157092    -0.104728     0.052364 
+    1300    302.95867    2800.3972    4321.3892   -25.223933   -370.19371        0.987    -0.156933    -0.104622     0.052311 
+    1400    314.63758    169.32373    4321.3892   -9.2461327   -367.51433        0.986    -0.156774    -0.104516     0.052258 
+    1500    302.78599     2667.319    4321.3892   -28.872424   -373.64557        0.985    -0.156615     -0.10441     0.052205 
+    1600    307.47536    -3144.171    4321.3892   -42.805812   -392.91861        0.984    -0.156456    -0.104304     0.052152 
+    1700     291.1145   -51.889322    4321.3892   -44.622288   -376.10548        0.983    -0.156297    -0.104198     0.052099 
+    1800     297.9188    1568.5968    4321.3892   -38.314467    -377.5455        0.982    -0.156138    -0.104092     0.052046 
+    1900     299.4426   -3439.0949    4321.3892   -34.396173   -375.36231        0.981    -0.155979    -0.103986     0.051993 
+    2000    311.55218   -4037.3922    4321.3892    -38.63597   -393.39091         0.98     -0.15582     -0.10388      0.05194 
+    2100    294.77902    1722.0828    4321.3892   -52.681227   -388.33709        0.979    -0.155661    -0.103774     0.051887 
+    2200    275.79302   -795.71435    4321.3892   -87.347223   -401.38431        0.978    -0.155502    -0.103668     0.051834 
+    2300    288.35286    1427.2219    4321.3892   -95.451652   -423.79025        0.977    -0.155343    -0.103562     0.051781 
+    2400    300.30726    1054.5678    4321.3892   -67.427513   -409.37822        0.976    -0.155184    -0.103456     0.051728 
+    2500    304.50287    4575.4175    4321.3892   -46.510731   -393.23884        0.975    -0.155025     -0.10335     0.051675 
+    2600    304.68439   -1457.3222    4321.3892   -40.914168   -387.84897        0.974    -0.154866    -0.103244     0.051622 
+    2700     305.9398    1582.0241    4321.3892   -35.224526   -383.58882        0.973    -0.154707    -0.103138     0.051569 
+    2800     305.0626    437.44473    4321.3892   -33.623164   -380.98862        0.972    -0.154548    -0.103032     0.051516 
+    2900    293.18353   -218.30346    4321.3892    -47.07537    -380.9145        0.971    -0.154389    -0.102926     0.051463 
+    3000    292.03953    2067.9393    4321.3892   -75.399936   -407.93642         0.97     -0.15423     -0.10282      0.05141 
+    3100    280.07782   -3498.4129    4321.3892   -83.532645   -402.44869        0.969    -0.154071    -0.102714     0.051357 
+    3200    298.23075   -88.754576    4321.3892   -58.741286   -398.32753        0.968    -0.153912    -0.102608     0.051304 
+    3300    299.06408    1836.1249    4321.3892   -36.649414   -377.18455        0.967    -0.153753    -0.102502     0.051251 
+    3400    316.10976    75.638184    4321.3892   -42.881835   -402.82636        0.966    -0.153594    -0.102396     0.051198 
+    3500    296.36082    4816.9225    4321.3892   -60.893548   -398.35056        0.965    -0.153435     -0.10229     0.051145 
+    3600    289.61327    288.72658    4321.3892   -74.036192   -403.80998        0.964    -0.153276    -0.102184     0.051092 
+    3700    300.65236    775.25922    4321.3892   -69.969438   -412.31309        0.963    -0.153117    -0.102078     0.051039 
+    3800    293.71326    192.82198    4321.3892   -32.690013   -367.13233        0.962    -0.152958    -0.101972     0.050986 
+    3900    304.52095   -4016.4155    4321.3892   -12.068301     -358.817        0.961    -0.152799    -0.101866     0.050933 
+    4000    328.49071   -2771.6267    4321.3892   -11.789862   -385.83219         0.96     -0.15264     -0.10176      0.05088 
+    4100    295.83907   -421.12432    4321.3892   -46.519016   -383.38192        0.959    -0.152481    -0.101654     0.050827 
+    4200    296.48717   -1626.7703    4321.3892   -57.619855   -395.22073        0.958    -0.152322    -0.101548     0.050774 
+    4300    303.01722   -457.36796    4321.3892   -59.390123   -404.42657        0.957    -0.152163    -0.101442     0.050721 
+    4400    296.93633   -1277.7822    4321.3892   -63.741302   -401.85362        0.956    -0.152004    -0.101336     0.050668 
+    4500    293.74234    4305.6087    4321.3892   -64.961788   -399.43721        0.955    -0.151845     -0.10123     0.050615 
+    4600    311.77925   -2848.8855    4321.3892   -43.437236   -398.45074        0.954    -0.151686    -0.101124     0.050562 
+    4700    304.20727    4715.4135    4321.3892   -25.597829   -371.98935        0.953    -0.151527    -0.101018     0.050509 
+    4800      307.069   -6975.1663    4321.3892   -37.495321   -387.14541        0.952    -0.151368    -0.100912     0.050456 
+    4900    284.41861   -3497.4557    4321.3892   -70.723618    -394.5824        0.951    -0.151209    -0.100806     0.050403 
+    5000    290.59049    1392.4584    4321.3892   -70.481157   -401.36767         0.95     -0.15105      -0.1007      0.05035 
+    5100    290.92226   -2223.7617    4321.3892    -62.96879   -394.23308        0.949    -0.150891    -0.100594     0.050297 
+    5200    309.70055    5594.2189    4321.3892   -44.935424   -397.58197        0.948    -0.150732    -0.100488     0.050244 
+    5300    327.40851    3681.7732    4321.3892   -14.083584   -386.89365        0.947    -0.150573    -0.100382     0.050191 
+    5400    317.69896   -5384.1783    4321.3892   -4.0421024    -365.7962        0.946    -0.150414    -0.100276     0.050138 
+    5500    289.60698    1609.6215    4321.3892   -43.601855   -373.36848        0.945    -0.150255     -0.10017     0.050085 
+    5600    302.36522    -1373.839    4321.3892   -64.084718   -408.37876        0.944    -0.150096    -0.100064     0.050032 
+    5700    295.70234   -86.418713    4321.3892    -71.68075   -408.38796        0.943    -0.149937    -0.099958     0.049979 
+    5800    291.20287    1919.9213    4321.3892   -74.023647   -405.60745        0.942    -0.149778    -0.099852     0.049926 
+    5900    298.34946    1851.0948    4321.3892   -72.364608   -412.08602        0.941    -0.149619    -0.099746     0.049873 
+    6000    301.35133    5020.4267    4321.3892   -55.118961   -398.25851         0.94     -0.14946     -0.09964      0.04982 
+    6100    296.54001   -3782.5605    4321.3892   -32.075586   -369.73663        0.939    -0.149301    -0.099534     0.049767 
+    6200    312.29332   -387.46633    4321.3892   -23.466092   -379.06496        0.938    -0.149142    -0.099428     0.049714 
+    6300    308.25368    2077.8375    4321.3892   -61.048467   -412.04751        0.937    -0.148983    -0.099322     0.049661 
+    6400     287.1569    3470.3381    4321.3892   -76.781898   -403.75868        0.936    -0.148824    -0.099216     0.049608 
+    6500     304.0493    972.46052    4321.3892   -66.871487   -413.08313        0.935    -0.148665     -0.09911     0.049555 
+    6600    289.97792    1319.5405    4321.3892   -44.544691   -374.73368        0.934    -0.148506    -0.099004     0.049502 
+    6700    322.42805   -371.04667    4321.3892   -30.952263   -398.09123        0.933    -0.148347    -0.098898     0.049449 
+    6800    307.23608    1297.8847    4321.3892    -52.52094   -402.36127        0.932    -0.148188    -0.098792     0.049396 
+    6900    290.21286   -3055.9835    4321.3892   -93.856988   -424.31351        0.931    -0.148029    -0.098686     0.049343 
+    7000    290.04089    1556.9036    4321.3892   -91.544499    -421.8052         0.93     -0.14787     -0.09858      0.04929 
+    7100    286.57503     526.3431    4321.3892   -67.750745   -394.06497        0.929    -0.147711    -0.098474     0.049237 
+    7200    297.55958   -1211.7891    4321.3892   -47.037704    -385.8597        0.928    -0.147552    -0.098368     0.049184 
+    7300    297.25795    127.32974    4321.3892   -58.025889   -396.50443        0.927    -0.147393    -0.098262     0.049131 
+    7400    290.81963   -1425.1656    4321.3892   -78.048562   -409.19599        0.926    -0.147234    -0.098156     0.049078 
+    7500     280.5028   -217.35974    4321.3892   -106.75138   -426.15134        0.925    -0.147075     -0.09805     0.049025 
+    7600    271.93405     3833.277    4321.3892   -110.49292   -420.13591        0.924    -0.146916    -0.097944     0.048972 
+    7700    301.96739    4227.2078    4321.3892   -66.231006   -410.07204        0.923    -0.146757    -0.097838     0.048919 
+    7800    311.79769   -2458.3745    4321.3892   -52.662558   -407.69706        0.922    -0.146598    -0.097732     0.048866 
+    7900    303.85885    926.09454    4321.3892   -59.962447   -405.95723        0.921    -0.146439    -0.097626     0.048813 
+    8000    286.54243   -1851.1468    4321.3892   -71.427175   -397.70428         0.92     -0.14628     -0.09752      0.04876 
+    8100    292.65845   -228.75953    4321.3892   -72.657274    -405.8985        0.919    -0.146121    -0.097414     0.048707 
+    8200    309.34454    4142.4121    4321.3892   -43.426208   -395.66738        0.918    -0.145962    -0.097308     0.048654 
+    8300    303.26182    1510.5713    4321.3892   -38.094393   -383.40936        0.917    -0.145803    -0.097202     0.048601 
+    8400    289.86159    831.55359    4321.3892   -55.602173   -385.65871        0.916    -0.145644    -0.097096     0.048548 
+    8500     288.0132   -3888.7125    4321.3892    -81.88363   -409.83546        0.915    -0.145485     -0.09699     0.048495 
+    8600    296.53116   -263.16782    4321.3892   -95.114054   -432.76502        0.914    -0.145326    -0.096884     0.048442 
+    8700    291.81064   -645.95043    4321.3892   -82.310496   -414.58635        0.913    -0.145167    -0.096778     0.048389 
+    8800    312.22657    954.25833    4321.3892   -44.246769   -399.76962        0.912    -0.145008    -0.096672     0.048336 
+    8900    311.36962    1278.1956    4321.3892   -39.511302   -394.05837        0.911    -0.144849    -0.096566     0.048283 
+    9000    295.11936    729.15117    4321.3892   -57.124034   -393.16743         0.91     -0.14469     -0.09646      0.04823 
+    9100     285.2875     1731.898    4321.3892   -83.348912   -408.19707        0.909    -0.144531    -0.096354     0.048177 
+    9200     284.7257   -4571.7059    4321.3892   -86.696449    -410.9049        0.908    -0.144372    -0.096248     0.048124 
+    9300    302.31973       70.379    4321.3892   -42.522721   -386.76496        0.907    -0.144213    -0.096142     0.048071 
+    9400    307.01843   -197.19856    4321.3892   -31.896243   -381.48875        0.906    -0.144054    -0.096036     0.048018 
+    9500    308.44995    2595.0372    4321.3892   -50.242053   -401.46458        0.905    -0.143895     -0.09593     0.047965 
+    9600    300.13924    8450.0503    4321.3892   -77.757502   -419.51688        0.904    -0.143736    -0.095824     0.047912 
+    9700    296.08731    905.80281    4321.3892   -83.830556   -420.97613        0.903    -0.143577    -0.095718     0.047859 
+    9800    303.55206    1873.7935    4321.3892   -73.075183   -418.72064        0.902    -0.143418    -0.095612     0.047806 
+    9900    304.51235    2859.2379    4321.3892   -38.243138   -384.98204        0.901    -0.143259    -0.095506     0.047753 
+   10000    312.03832    1714.4102    4321.3892   -15.326741   -370.63524          0.9      -0.1431      -0.0954       0.0477 
+   10100    304.95482    2007.9059    4321.3892   -35.764315   -383.00705        0.899    -0.142941    -0.095294     0.047647 
+   10200    308.79045    1639.3625    4321.3892   -48.669217   -400.27947        0.898    -0.142782    -0.095188     0.047594 
+   10300    302.29675   -1191.6026    4321.3892   -53.335788   -397.55186        0.897    -0.142623    -0.095082     0.047541 
+   10400     293.9473   -4195.0399    4321.3892   -68.241322   -402.95013        0.896    -0.142464    -0.094976     0.047488 
+   10500    277.93167   -71.514884    4321.3892   -92.105494   -408.57779        0.895    -0.142305     -0.09487     0.047435 
+   10600    292.12114    621.27012    4321.3892   -104.66598   -437.29539        0.894    -0.142146    -0.094764     0.047382 
+   10700    297.16225   -965.55431    4321.3892   -78.521837   -416.89141        0.893    -0.141987    -0.094658     0.047329 
+   10800    306.13292    1754.7477    4321.3892   -50.527779   -399.11198        0.892    -0.141828    -0.094552     0.047276 
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+   93500    291.84702    2125.3553    4321.3892   -76.138693   -408.45598        0.065    -0.010335     -0.00689     0.003445 
+   93600    295.74878   -3459.8406    4321.3892   -54.594777   -391.35488        0.064    -0.010176    -0.006784     0.003392 
+   93700    303.29691   -2458.1135    4321.3892   -40.304951   -385.65987        0.063    -0.010017    -0.006678     0.003339 
+   93800    305.95494   -2365.7175    4321.3892   -30.104547   -378.48608        0.062    -0.009858    -0.006572     0.003286 
+   93900     317.9051     436.7834    4321.3892   -27.501894   -389.49072        0.061    -0.009699    -0.006466     0.003233 
+   94000    297.71664   -3008.0783    4321.3892   -54.946551   -393.94739         0.06     -0.00954     -0.00636      0.00318 
+   94100    282.90684   -3787.0174    4321.3892    -76.61778   -398.75515        0.059    -0.009381    -0.006254     0.003127 
+   94200    297.26246    2018.7753    4321.3892   -67.809922    -406.2936        0.058    -0.009222    -0.006148     0.003074 
+   94300    317.43308   -2556.9914    4321.3892   -44.426589   -405.87793        0.057    -0.009063    -0.006042     0.003021 
+   94400    303.71792    3982.9326    4321.3892   -32.849568   -378.68389        0.056    -0.008904    -0.005936     0.002968 
+   94500    293.27767   -3962.7541    4321.3892   -40.859979   -374.80629        0.055    -0.008745     -0.00583     0.002915 
+   94600    288.23877   -3783.2569    4321.3892   -70.851053   -399.05973        0.054    -0.008586    -0.005724     0.002862 
+   94700    306.89558   -2846.1271    4321.3892   -72.954131   -422.40675        0.053    -0.008427    -0.005618     0.002809 
+   94800    305.87907    857.40863    4321.3892   -51.404754    -399.6999        0.052    -0.008268    -0.005512     0.002756 
+   94900     309.5968    687.65746    4321.3892   -41.457454   -393.98587        0.051    -0.008109    -0.005406     0.002703 
+   95000    284.93198   -2143.1896    4321.3892   -67.193817   -391.63715         0.05     -0.00795      -0.0053      0.00265 
+   95100    288.07607   -4516.3692    4321.3892   -87.553651   -415.57707        0.049    -0.007791    -0.005194     0.002597 
+   95200     284.8641    1786.8474    4321.3892   -86.117038   -410.48308        0.048    -0.007632    -0.005088     0.002544 
+   95300    327.07284    -471.9968    4321.3892    -49.90348   -422.33133        0.047    -0.007473    -0.004982     0.002491 
+   95400    289.26538    613.79336    4321.3892   -45.471528   -374.84917        0.046    -0.007314    -0.004876     0.002438 
+   95500    298.64631    300.71138    4321.3892   -41.347092   -381.40652        0.045    -0.007155     -0.00477     0.002385 
+   95600    303.87295   -2247.1259    4321.3892   -41.050016   -387.06086        0.044    -0.006996    -0.004664     0.002332 
+   95700    274.50501    4690.8978    4321.3892   -64.319674   -376.89014        0.043    -0.006837    -0.004558     0.002279 
+   95800    273.28603   -1379.3592    4321.3892   -92.117042   -403.29949        0.042    -0.006678    -0.004452     0.002226 
+   95900    296.32307    2273.4042    4321.3892   -81.030509   -418.44453        0.041    -0.006519    -0.004346     0.002173 
+   96000    295.41029   -1460.4866    4321.3892   -54.045191   -390.41986         0.04     -0.00636     -0.00424      0.00212 
+   96100    311.00858    45.434783    4321.3892   -40.957507   -395.09347        0.039    -0.006201    -0.004134     0.002067 
+   96200    315.13701    312.34103    4321.3892   -46.625605   -405.46249        0.038    -0.006042    -0.004028     0.002014 
+   96300    287.91664   -512.95614    4321.3892   -52.417923    -380.2598        0.037    -0.005883    -0.003922     0.001961 
+   96400    307.00465    1329.0248    4321.3892   -46.452752   -396.02956        0.036    -0.005724    -0.003816     0.001908 
+   96500    323.98914    -3146.425    4321.3892   -29.470009   -398.38654        0.035    -0.005565     -0.00371     0.001855 
+   96600    314.82207   -2176.5174    4321.3892   -10.002756   -368.48102        0.034    -0.005406    -0.003604     0.001802 
+   96700    307.99479    222.66059    4321.3892   -14.296483   -365.00074        0.033    -0.005247    -0.003498     0.001749 
+   96800    299.05144   -2947.2798    4321.3892   -43.070056   -383.59079        0.032    -0.005088    -0.003392     0.001696 
+   96900    284.23144    679.05767    4321.3892   -59.234411   -382.88006        0.031    -0.004929    -0.003286     0.001643 
+   97000    296.21901   -2823.6117    4321.3892   -50.019888   -387.31543         0.03     -0.00477     -0.00318      0.00159 
+   97100    304.25434    77.143348    4321.3892   -10.560494   -357.00562        0.029    -0.004611    -0.003074     0.001537 
+   97200     323.2275   -3660.5369    4321.3892    5.2018909   -362.84738        0.028    -0.004452    -0.002968     0.001484 
+   97300    305.00466   -2866.1609    4321.3892   -29.469917   -376.76941        0.027    -0.004293    -0.002862     0.001431 
+   97400    291.12027   -3832.6195    4321.3892   -52.142724   -383.63248        0.026    -0.004134    -0.002756     0.001378 
+   97500    301.10344   -1550.9583    4321.3892   -53.637019    -396.4943        0.025    -0.003975     -0.00265     0.001325 
+   97600    314.48528    512.93035    4321.3892   -47.054848   -405.14963        0.024    -0.003816    -0.002544     0.001272 
+   97700    316.74577     1829.492    4321.3892   -23.410101   -384.07883        0.023    -0.003657    -0.002438     0.001219 
+   97800    320.97326    849.81425    4321.3892   -14.428174   -379.91062        0.022    -0.003498    -0.002332     0.001166 
+   97900    291.66279   -2658.2783    4321.3892   -46.149348   -378.25686        0.021    -0.003339    -0.002226     0.001113 
+   98000    305.13306    975.13037    4321.3892   -59.105925   -406.55162         0.02     -0.00318     -0.00212      0.00106 
+   98100    293.45053   -75.800798    4321.3892   -47.334662   -381.47781        0.019    -0.003021    -0.002014     0.001007 
+   98200    301.55719   -4012.0608    4321.3892   -30.262969   -373.63693        0.018    -0.002862    -0.001908     0.000954 
+   98300    302.64396    1526.1769    4321.3892    -23.00071   -367.61214        0.017    -0.002703    -0.001802     0.000901 
+   98400    296.42081    1570.2276    4321.3892   -18.983419   -356.50873        0.016    -0.002544    -0.001696     0.000848 
+   98500    307.63213   -6004.0583    4321.3892   -17.045405   -367.33671        0.015    -0.002385     -0.00159     0.000795 
+   98600     281.0333    1741.0404    4321.3892   -40.448841   -360.45287        0.014    -0.002226    -0.001484     0.000742 
+   98700    290.74757   -1234.0685    4321.3892    -49.45008   -380.51545        0.013    -0.002067    -0.001378     0.000689 
+   98800    292.05801   -1858.0218    4321.3892   -53.071532   -385.62907        0.012    -0.001908    -0.001272     0.000636 
+   98900    306.20384   -700.02073    4321.3892   -42.985251    -391.6502        0.011    -0.001749    -0.001166     0.000583 
+   99000    314.17913    2954.6534    4321.3892   -22.598871   -380.34504         0.01     -0.00159     -0.00106      0.00053 
+   99100    320.94419    746.97707    4321.3892   -18.762308   -384.21165        0.009    -0.001431    -0.000954     0.000477 
+   99200      265.642   -1579.7174    4321.3892   -53.239438   -355.71786        0.008    -0.001272    -0.000848     0.000424 
+   99300     298.6932   -2106.5675    4321.3892    -58.34969   -398.46251        0.007    -0.001113    -0.000742     0.000371 
+   99400    282.78533    1351.5762    4321.3892   -50.624242   -372.62325        0.006    -0.000954    -0.000636     0.000318 
+   99500    311.52857    2038.4403    4321.3892   -35.867944   -390.59601        0.005    -0.000795     -0.00053     0.000265 
+   99600     336.3795    1036.3739    4321.3892    8.6247615   -374.40029        0.004    -0.000636    -0.000424     0.000212 
+   99700    323.57215    928.68251    4321.3892    1.9338964   -366.50782        0.003    -0.000477    -0.000318     0.000159 
+   99800    301.88645    575.49013    4321.3892   -27.205116   -370.95399        0.002    -0.000318    -0.000212     0.000106 
+   99900    290.53288   -5298.4044    4321.3892   -39.574872   -370.39578        0.001    -0.000159    -0.000106      5.3e-05 
+  100000    306.30913    5295.5835    4321.3892   -36.782279   -385.56713            0           -0           -0            0 
+Loop time of 94.5351 on 4 procs for 100000 steps with 383 atoms
+
+Performance: 91.395 ns/day, 0.263 hours/ns, 1057.808 timesteps/s
+95.8% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 44.582     | 49.503     | 57.234     |  71.0 | 52.36
+Bond    | 7.4425     | 7.895      | 8.5567     |  15.1 |  8.35
+Kspace  | 20         | 28.183     | 33.406     |  99.9 | 29.81
+Neigh   | 3.0973     | 3.0977     | 3.098      |   0.0 |  3.28
+Comm    | 4.1982     | 4.3504     | 4.473      |   4.7 |  4.60
+Output  | 0.022301   | 0.050729   | 0.13427    |  21.4 |  0.05
+Modify  | 1.0503     | 1.1103     | 1.1634     |   4.6 |  1.17
+Other   |            | 0.3444     |            |       |  0.36
+
+Nlocal:        95.7500 ave         107 max          82 min
+Histogram: 1 0 0 0 0 1 1 0 0 1
+Nghost:        3216.25 ave        3248 max        3173 min
+Histogram: 1 0 0 0 1 0 0 0 1 1
+Neighs:         0.00000 ave           0 max           0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0.0000000
+Ave special neighs/atom = 4.7206266
+Neighbor list builds = 2966
+Dangerous builds = 0
+System init for write_data ...
+PPPM initialization ...
+  using 12-bit tables for long-range coulomb (src/kspace.cpp:339)
+  G vector (1/distance) = 0.28828504
+  grid = 10 10 10
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.002774168
+  estimated relative force accuracy = 8.3543244e-06
+  using double precision FFTW3
+  3d grid and FFT values/proc = 2448 300
+Total wall time: 0:01:34
diff --git a/examples/USER/fep/C7inEthanol/fep10/log.lammps b/examples/USER/fep/C7inEthanol/fep10/log.lammps
deleted file mode 100644
index fbd4a49a3e..0000000000
--- a/examples/USER/fep/C7inEthanol/fep10/log.lammps
+++ /dev/null
@@ -1,1125 +0,0 @@
-LAMMPS (27 Nov 2018)
-# LAMMPS atomistic input script
-
-echo		screen
-  orthogonal box = (-0.505141 -0.806203 -0.862753) to (15.7831 15.482 15.4255)
-  4 by 2 by 2 MPI processor grid
-WARNING: Pair style in data file differs from currently defined pair style (../read_data.cpp:580)
-  reading atoms ...
-  383 atoms
-  reading velocities ...
-  383 velocities
-  scanning bonds ...
-  4 = max bonds/atom
-  scanning angles ...
-  6 = max angles/atom
-  scanning dihedrals ...
-  9 = max dihedrals/atom
-  scanning impropers ...
-  4 = max impropers/atom
-  reading bonds ...
-  342 bonds
-  reading angles ...
-  562 angles
-  reading dihedrals ...
-  534 dihedrals
-  reading impropers ...
-  348 impropers
-  4 = max # of 1-2 neighbors
-  6 = max # of 1-3 neighbors
-  10 = max # of special neighbors
-PPPM initialization ...
-  using 12-bit tables for long-range coulomb (../kspace.cpp:321)
-  G vector (1/distance) = 0.288287
-  grid = 10 10 10
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.00279394
-  estimated relative force accuracy = 8.41388e-06
-  using double precision FFTs
-  3d grid and FFT values/proc = 1296 90
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 11.5
-  ghost atom cutoff = 11.5
-  binsize = 5.75, bins = 3 3 3
-  3 neighbor lists, perpetual/occasional/extra = 3 0 0
-  (1) pair lj/class2/coul/long, perpetual, skip from (3)
-      attributes: half, newton on
-      pair build: skip
-      stencil: none
-      bin: none
-  (2) pair lj/class2/coul/long/soft, perpetual, skip from (3)
-      attributes: half, newton on
-      pair build: skip
-      stencil: none
-      bin: none
-  (3) neighbor class addition, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 13.61 | 13.92 | 14.89 Mbytes
-Step S/CPU Temp Press Volume TotEng PotEng v_lambda v_q1 v_q2 v_q3 
-       0            0    301.82904     533.3184    4321.3892   -79.144423   -422.82793            1       -0.159       -0.106        0.053 
-     100    799.51858    297.06821    2966.9114    4321.3892   -67.550969   -405.81346        0.999    -0.158841    -0.105894     0.052947 
-     200    1111.1841    310.89475   -1076.6004    4321.3892   -32.998901   -387.00525        0.998    -0.158682    -0.105788     0.052894 
-     300    1459.1789    313.65424    320.85082    4321.3892   -29.026776   -386.17527        0.997    -0.158523    -0.105682     0.052841 
-     400    1415.1559    311.37233   -4525.9921    4321.3892   -43.910969   -398.46112        0.996    -0.158364    -0.105576     0.052788 
-     500    1489.9869    288.38744   -1783.6133    4321.3892   -59.978436    -388.3564        0.995    -0.158205     -0.10547     0.052735 
-     600    1372.2162    300.78589    2406.4287    4321.3892   -58.529306     -401.025        0.994    -0.158046    -0.105364     0.052682 
-     700    1273.4802    302.48787    1188.4083    4321.3892   -19.664773   -364.09847        0.993    -0.157887    -0.105258     0.052629 
-     800    1379.5701    324.19685     3525.573    4321.3892   -6.5601902   -375.71324        0.992    -0.157728    -0.105152     0.052576 
-     900    1417.4117    302.20264    580.80929    4321.3892   -31.492626   -375.60153        0.991    -0.157569    -0.105046     0.052523 
-    1000    1423.0943    288.09813   -3390.5518    4321.3892   -50.795041   -378.84358         0.99     -0.15741     -0.10494      0.05247 
-    1100    1339.6567    279.41478   -1585.8135    4321.3892   -65.305421   -383.46649        0.989    -0.157251    -0.104834     0.052417 
-    1200    1283.0804    297.57659   -5628.1846    4321.3892   -61.457533    -400.2989        0.988    -0.157092    -0.104728     0.052364 
-    1300    1374.8154    302.95867    2800.3971    4321.3892   -25.223933   -370.19371        0.987    -0.156933    -0.104622     0.052311 
-    1400    1548.7979    314.63757    169.32405    4321.3892   -9.2461401   -367.51433        0.986    -0.156774    -0.104516     0.052258 
-    1500    1543.4384    302.78598    2667.3171    4321.3892   -28.872419   -373.64556        0.985    -0.156615     -0.10441     0.052205 
-    1600    1505.9924     307.4754   -3144.1719    4321.3892   -42.805804   -392.91864        0.984    -0.156456    -0.104304     0.052152 
-    1700    1519.2347    291.11376   -51.878589    4321.3892   -44.622256    -376.1046        0.983    -0.156297    -0.104198     0.052099 
-    1800    1442.3107    297.91891    1568.4932    4321.3892   -38.314165   -377.54533        0.982    -0.156138    -0.104092     0.052046 
-    1900    1416.7513    299.44141   -3439.0539    4321.3892   -34.396006   -375.36079        0.981    -0.155979    -0.103986     0.051993 
-    2000    1320.1308    311.55135   -4036.9906    4321.3892   -38.635681   -393.38969         0.98     -0.15582     -0.10388      0.05194 
-    2100    1352.1874    294.77184    1722.2251    4321.3892   -52.682147   -388.32983        0.979    -0.155661    -0.103774     0.051887 
-    2200    1398.9382    275.77965   -798.41267    4321.3892   -87.333361   -401.35522        0.978    -0.155502    -0.103668     0.051834 
-    2300    1401.8526    288.31697    1440.4268    4321.3892   -95.443884    -423.7416        0.977    -0.155343    -0.103562     0.051781 
-    2400    1410.2793     300.6133    1047.3407    4321.3892   -67.450573   -409.74975        0.976    -0.155184    -0.103456     0.051728 
-    2500    1342.2665     304.4924    4512.7456    4321.3892   -46.485002   -393.20119        0.975    -0.155025     -0.10335     0.051675 
-    2600    1399.6709    304.59021   -1440.2459    4321.3892   -41.296463   -388.12403        0.974    -0.154866    -0.103244     0.051622 
-    2700    1393.5595    307.63992    1801.3517    4321.3892   -35.974699   -386.27487        0.973    -0.154707    -0.103138     0.051569 
-    2800    1416.1276    301.99824     680.3111    4321.3892   -37.283922   -381.16009        0.972    -0.154548    -0.103032     0.051516 
-    2900     1467.076    290.21584   -655.51621    4321.3892   -55.113989    -385.5739        0.971    -0.154389    -0.102926     0.051463 
-    3000    1507.7721    284.82664    2047.2406    4321.3892   -81.291143   -405.61453         0.97     -0.15423     -0.10282      0.05141 
-    3100    1470.3382    285.07726   -4149.6477    4321.3892   -85.012313   -409.62108        0.969    -0.154071    -0.102714     0.051357 
-    3200    1514.1911    299.64651    1428.5333    4321.3892   -52.958903   -394.15722        0.968    -0.153912    -0.102608     0.051304 
-    3300    1511.3429    311.60785    36.886282    4321.3892   -40.626937   -395.44527        0.967    -0.153753    -0.102502     0.051251 
-    3400    1570.8737    299.11947    3828.1184    4321.3892   -43.612199    -384.2104        0.966    -0.153594    -0.102396     0.051198 
-    3500    1588.4825    297.08441    2021.8438    4321.3892    -52.83333   -391.11427        0.965    -0.153435     -0.10229     0.051145 
-    3600    1514.3641    294.38448    510.47993    4321.3892   -76.148011   -411.35462        0.964    -0.153276    -0.102184     0.051092 
-    3700    1579.6325    267.42535    1976.3472    4321.3892   -92.292608   -396.80168        0.963    -0.153117    -0.102078     0.051039 
-    3800    1579.4417    305.93263   -2594.8587    4321.3892    -60.46367    -408.8198        0.962    -0.152958    -0.101972     0.050986 
-    3900    1556.0604    295.41636   -2413.3469    4321.3892   -39.598538   -375.98011        0.961    -0.152799    -0.101866     0.050933 
-    4000    1480.4195    291.39244     23.97447    4321.3892   -39.171532    -370.9712         0.96     -0.15264     -0.10176      0.05088 
-    4100    1427.5893    302.95007   -136.92129    4321.3892   -61.300632   -406.26062        0.959    -0.152481    -0.101654     0.050827 
-    4200    1507.0531     290.0336   -1924.0805    4321.3892    -78.49136   -408.74376        0.958    -0.152322    -0.101548     0.050774 
-    4300     1530.443    301.52983    1346.5118    4321.3892   -65.981817   -409.32462        0.957    -0.152163    -0.101442     0.050721 
-    4400    1522.4039    296.09695    2033.2832    4321.3892   -38.949103   -376.10565        0.956    -0.152004    -0.101336     0.050668 
-    4500    1469.3288    299.67261   -2870.5264    4321.3892   -36.881907   -378.10995        0.955    -0.151845     -0.10123     0.050615 
-    4600    1476.1078    317.35258   -43.577562    4321.3892   -46.136233   -407.49591        0.954    -0.151686    -0.101124     0.050562 
-    4700    1521.8164    285.69675   -2599.4101    4321.3892    -67.71719   -393.03135        0.953    -0.151527    -0.101018     0.050509 
-    4800    1567.0075    297.89711   -3002.7695    4321.3892   -82.138424   -421.34476        0.952    -0.151368    -0.100912     0.050456 
-    4900    1603.8725    292.54174    392.88991    4321.3892   -77.729344   -410.83769        0.951    -0.151209    -0.100806     0.050403 
-    5000    1596.5842    324.83308    522.49599    4321.3892   -37.736703    -407.6142         0.95     -0.15105      -0.1007      0.05035 
-    5100    1606.1392     312.9193    -878.4909    4321.3892   -35.650262   -391.96191        0.949    -0.150891    -0.100594     0.050297 
-    5200    1596.9711    301.10369    4932.6479    4321.3892    -53.77998   -396.63755        0.948    -0.150732    -0.100488     0.050244 
-    5300      1465.77    299.48781   -279.78852    4321.3892   -74.767934   -415.78555        0.947    -0.150573    -0.100382     0.050191 
-    5400    1373.2951    283.80778   -213.42159    4321.3892   -98.619463   -421.78271        0.946    -0.150414    -0.100276     0.050138 
-    5500    1420.5231    264.12997   -2228.6488    4321.3892   -130.10614   -430.86286        0.945    -0.150255     -0.10017     0.050085 
-    5600    1515.9938    266.04428   -2171.6706    4321.3892   -108.55638   -411.49288        0.944    -0.150096    -0.100064     0.050032 
-    5700      1549.72    276.23021    1058.2904    4321.3892    -77.55162   -392.08652        0.943    -0.149937    -0.099958     0.049979 
-    5800    1522.7747    296.33023    2834.8108    4321.3892   -52.620617    -390.0428        0.942    -0.149778    -0.099852     0.049926 
-    5900    1501.6416    310.56588    2024.1237    4321.3892   -35.466522    -389.0984        0.941    -0.149619    -0.099746     0.049873 
-    6000    1518.1573    305.31866    90.498107    4321.3892   -37.024388   -384.68142         0.94     -0.14946     -0.09964      0.04982 
-    6100    1492.5011    298.08903    1653.7952    4321.3892   -59.680839    -399.1057        0.939    -0.149301    -0.099534     0.049767 
-    6200     1441.766    282.17236   -1566.1626    4321.3892   -77.565829   -398.86687        0.938    -0.149142    -0.099428     0.049714 
-    6300    1425.2832    297.96681   -2194.5697    4321.3892   -58.623811   -397.90951        0.937    -0.148983    -0.099322     0.049661 
-    6400    1555.6883    320.41355    286.39321    4321.3892   -19.662831   -384.50795        0.936    -0.148824    -0.099216     0.049608 
-    6500    1569.0293    301.95644   -1411.1846    4321.3892    -24.09389   -367.92246        0.935    -0.148665     -0.09911     0.049555 
-    6600    1459.2486    303.94603    428.05651    4321.3892   -48.559803   -394.65386        0.934    -0.148506    -0.099004     0.049502 
-    6700    1407.3379    307.53794     1933.383    4321.3892   -65.054887   -415.23894        0.933    -0.148347    -0.098898     0.049449 
-    6800    1396.4378    283.43758   -1552.7689    4321.3892   -67.772351   -390.51406        0.932    -0.148188    -0.098792     0.049396 
-    6900     1312.334    294.20856   -86.309891    4321.3892   -60.748487   -395.75478        0.931    -0.148029    -0.098686     0.049343 
-    7000    1328.9804    309.35057   -1620.5208    4321.3892   -35.894847   -388.14288         0.93     -0.14787     -0.09858      0.04929 
-    7100    1271.3608    307.56399   -1880.8175    4321.3892   -18.413736   -368.62745        0.929    -0.147711    -0.098474     0.049237 
-    7200    1280.4326    306.93914   -851.36608    4321.3892   -46.917022   -396.41924        0.928    -0.147552    -0.098368     0.049184 
-    7300    1365.3317     299.9729    828.31029    4321.3892   -75.239942   -416.80992        0.927    -0.147393    -0.098262     0.049131 
-    7400    1450.2442    315.71577   -2258.2975    4321.3892   -77.889538   -437.38543        0.926    -0.147234    -0.098156     0.049078 
-    7500    1506.8723    300.07141   -1066.1338    4321.3892   -81.309686   -422.99183        0.925    -0.147075     -0.09805     0.049025 
-    7600    1479.5677    300.46763    2522.7745    4321.3892   -59.141607   -401.27491        0.924    -0.146916    -0.097944     0.048972 
-    7700    1486.7071    313.96637    534.54997    4321.3892   -32.408256   -389.91217        0.923    -0.146757    -0.097838     0.048919 
-    7800    1460.0973     321.9645    5106.3828    4321.3892   -36.110275   -402.72141        0.922    -0.146598    -0.097732     0.048866 
-    7900    1473.6768    307.50736   -3942.5615    4321.3892   -65.330897   -415.48013        0.921    -0.146439    -0.097626     0.048813 
-    8000    1504.0498    294.39848   -1832.9535    4321.3892   -70.459732   -405.68229         0.92     -0.14628     -0.09752      0.04876 
-    8100    1468.7781    304.28718   -189.43195    4321.3892   -55.133331   -401.61584        0.919    -0.146121    -0.097414     0.048707 
-    8200    1557.1646    319.02283    4230.5317    4321.3892   -47.629777   -410.89132        0.918    -0.145962    -0.097308     0.048654 
-    8300    1556.6952     293.4999    181.18352    4321.3892   -69.981799   -404.18117        0.917    -0.145803    -0.097202     0.048601 
-    8400    1451.0615    274.30746    1400.9176    4321.3892   -92.417033   -404.76255        0.916    -0.145644    -0.097096     0.048548 
-    8500    1390.1269    299.11094   -1413.3952    4321.3892   -73.457265   -414.04575        0.915    -0.145485     -0.09699     0.048495 
-    8600    1526.8274    293.96637   -966.76211    4321.3892   -62.221729   -396.95226        0.914    -0.145326    -0.096884     0.048442 
-    8700    1502.3239    300.59003    2603.3929    4321.3892   -51.141883   -393.41456        0.913    -0.145167    -0.096778     0.048389 
-    8800    1477.6603    308.15475   -3167.6166    4321.3892   -51.633564   -402.51996        0.912    -0.145008    -0.096672     0.048336 
-    8900    1404.4793    281.16982    486.65033    4321.3892   -84.815835   -404.97531        0.911    -0.144849    -0.096566     0.048283 
-    9000    1424.7846    298.03984   -324.86358    4321.3892   -100.12166   -439.49052         0.91     -0.14469     -0.09646      0.04823 
-    9100    1459.1724    296.61591    2439.8998    4321.3892   -85.458332    -423.2058        0.909    -0.144531    -0.096354     0.048177 
-    9200    1531.9879    285.76254   -703.26192    4321.3892    -70.24585   -395.63492        0.908    -0.144372    -0.096248     0.048124 
-    9300    1531.1159    309.08622    480.80176    4321.3892   -59.014943   -410.96197        0.907    -0.144213    -0.096142     0.048071 
-    9400    1364.9221    302.81366    4047.2007    4321.3892   -46.537085   -391.34175        0.906    -0.144054    -0.096036     0.048018 
-    9500    1319.5761    315.47312   -2178.3733    4321.3892   -40.286299    -399.5059        0.905    -0.143895     -0.09593     0.047965 
-    9600    1391.9897    283.75501    5823.4447    4321.3892   -60.734392   -383.83755        0.904    -0.143736    -0.095824     0.047912 
-    9700    1404.1358    290.17475   -1708.2225    4321.3892   -80.431455   -410.84458        0.903    -0.143577    -0.095718     0.047859 
-    9800    1445.6242    292.05836     44.59996    4321.3892   -62.767593   -395.32553        0.902    -0.143418    -0.095612     0.047806 
-    9900    1365.5774    298.31941   -223.25286    4321.3892   -35.976309    -375.6635        0.901    -0.143259    -0.095506     0.047753 
-   10000    1343.7083    299.18429    1708.9208    4321.3892   -34.382217   -375.05423          0.9      -0.1431      -0.0954       0.0477 
-   10100    1282.9797    308.71854   -652.52818    4321.3892   -46.004329    -397.5327        0.899    -0.142941    -0.095294     0.047647 
-   10200    1278.3479    312.09094    2652.1454    4321.3892    -67.04801   -422.41643        0.898    -0.142782    -0.095188     0.047594 
-   10300    1253.7734    284.06759    4280.0315    4321.3892   -101.02383   -424.48292        0.897    -0.142623    -0.095082     0.047541 
-   10400    1213.7166    279.67797    3325.4782    4321.3892    -118.3233   -436.78406        0.896    -0.142464    -0.094976     0.047488 
-   10500    1328.4058    300.54216     4902.639    4321.3892   -84.105683   -426.32386        0.895    -0.142305     -0.09487     0.047435 
-   10600    1465.8074    301.81404   -2332.3657    4321.3892   -68.683729   -412.35015        0.894    -0.142146    -0.094764     0.047382 
-   10700    1497.7154    299.59422    -974.5001    4321.3892   -48.852191   -389.99098        0.893    -0.141987    -0.094658     0.047329 
-   10800    1508.0315    297.19353   -2907.1175    4321.3892   -32.148071   -370.55326        0.892    -0.141828    -0.094552     0.047276 
-   10900    1506.1204    313.07882    2531.8457    4321.3892    -35.85479   -392.34808        0.891    -0.141669    -0.094446     0.047223 
-   11000       1485.6    299.93491   -671.40624    4321.3892   -69.205125   -410.73184         0.89     -0.14151     -0.09434      0.04717 
-   11100    1508.5851    288.40496    1294.2822    4321.3892   -77.440587    -405.8385        0.889    -0.141351    -0.094234     0.047117 
-   11200    1474.6083    290.25797    2987.3865    4321.3892    -72.14407   -402.65195        0.888    -0.141192    -0.094128     0.047064 
-   11300    1519.2505    289.05307   -2966.9913    4321.3892   -58.245234   -387.38113        0.887    -0.141033    -0.094022     0.047011 
-   11400    1462.5515    311.58023    -276.8416    4321.3892   -42.351822   -397.13871        0.886    -0.140874    -0.093916     0.046958 
-   11500    1475.7244    307.61084    2290.9877    4321.3892   -48.393446    -398.6605        0.885    -0.140715     -0.09381     0.046905 
-   11600    1468.7527    296.95781   -803.58343    4321.3892   -64.065362   -402.20214        0.884    -0.140556    -0.093704     0.046852 
-   11700    1495.5499     272.8082    1850.6135    4321.3892   -78.218691   -388.85705        0.883    -0.140397    -0.093598     0.046799 
-   11800    1476.2318     312.6592     3001.618    4321.3892   -47.892144   -403.90762        0.882    -0.140238    -0.093492     0.046746 
-   11900    1445.4409    313.62658   -1689.0219    4321.3892   -31.056706    -388.1737        0.881    -0.140079    -0.093386     0.046693 
-   12000    1440.4924    302.97275    620.04023    4321.3892    -48.25552   -393.24133         0.88     -0.13992     -0.09328      0.04664 
-   12100    1466.3791    291.42456   -122.21844    4321.3892   -65.244678   -397.08092        0.879    -0.139761    -0.093174     0.046587 
-   12200    1372.8119    295.25634   -468.12311    4321.3892   -74.393155   -410.59253        0.878    -0.139602    -0.093068     0.046534 
-   12300    1463.0819    297.06434    -3829.052    4321.3892   -75.441852   -413.69993        0.877    -0.139443    -0.092962     0.046481 
-   12400    1405.0799    298.62743    4292.7505    4321.3892   -58.637954   -398.67588        0.876    -0.139284    -0.092856     0.046428 
-   12500    1447.8319    325.69871   -1542.3571    4321.3892   -34.894417   -405.75758        0.875    -0.139125     -0.09275     0.046375 
-   12600    1582.0637     314.7589   -145.67134    4321.3892   -38.271649   -396.67799        0.874    -0.138966    -0.092644     0.046322 
-   12700    1522.5446    290.57958   -6210.2061    4321.3892   -69.834003   -400.70809        0.873    -0.138807    -0.092538     0.046269 
-   12800    1422.2014    310.50159   -988.79272    4321.3892   -73.672571   -427.23124        0.872    -0.138648    -0.092432     0.046216 
-   12900    1348.5691    297.20165    2670.8527    4321.3892   -66.793998   -405.20843        0.871    -0.138489    -0.092326     0.046163 
-   13000    1167.9127    297.59296   -5707.7473    4321.3892   -58.116875   -396.97688         0.87     -0.13833     -0.09222      0.04611 
-   13100    1116.8856    303.87235    2720.6474    4321.3892   -53.019804   -399.02996        0.869    -0.138171    -0.092114     0.046057 
-   13200    1093.7912    297.08227     -3447.08    4321.3892   -52.126306   -390.40481        0.868    -0.138012    -0.092008     0.046004 
-   13300    1111.8549    304.87324    837.71201    4321.3892   -56.938878   -404.08873        0.867    -0.137853    -0.091902     0.045951 
-   13400      1185.52    295.71627   -1690.5318    4321.3892   -64.452351   -401.17543        0.866    -0.137694    -0.091796     0.045898 
-   13500    1202.3081    303.17794   -823.49168    4321.3892   -70.380678   -415.60014        0.865    -0.137535     -0.09169     0.045845 
-   13600    1236.2635    297.94265   -4363.6264    4321.3892    -67.89628   -407.15447        0.864    -0.137376    -0.091584     0.045792 
-   13700    1175.5566    297.93837   -858.47349    4321.3892   -65.744991    -404.9983        0.863    -0.137217    -0.091478     0.045739 
-   13800    1114.0434    308.64566    4236.3317    4321.3892   -61.568294   -413.01368        0.862    -0.137058    -0.091372     0.045686 
-   13900    1161.0874    293.79546   -5285.5947    4321.3892   -45.962415   -380.49833        0.861    -0.136899    -0.091266     0.045633 
-   14000    1182.9257     317.3683    5742.7486    4321.3892   -21.262636   -382.64022         0.86     -0.13674     -0.09116      0.04558 
-   14100    1225.0526    308.56488   -5126.5601    4321.3892   -24.543463   -375.89687        0.859    -0.136581    -0.091054     0.045527 
-   14200    1153.1328    312.50717   -2967.7283    4321.3892   -60.266416   -416.10878        0.858    -0.136422    -0.090948     0.045474 
-   14300    1146.2023     280.3445    1161.8108    4321.3892   -69.486462   -388.70617        0.857    -0.136263    -0.090842     0.045421 
-   14400    1048.1464    298.02449     223.2749    4321.3892   -54.587909   -393.93929        0.856    -0.136104    -0.090736     0.045368 
-   14500     1070.075    312.49431    5073.2368    4321.3892   -34.587521   -390.41524        0.855    -0.135945     -0.09063     0.045315 
-   14600    1100.5549    311.79571   -1064.3385    4321.3892   -35.289832   -390.32208        0.854    -0.135786    -0.090524     0.045262 
-   14700    1141.1659    307.51884   -3133.3242    4321.3892   -55.875888    -406.0382        0.853    -0.135627    -0.090418     0.045209 
-   14800    1073.1447    291.30857    1547.0991    4321.3892   -64.340939   -396.04511        0.852    -0.135468    -0.090312     0.045156 
-   14900    1123.2553    291.73711   -2802.8061    4321.3892   -54.421905   -386.61403        0.851    -0.135309    -0.090206     0.045103 
-   15000     1114.115    307.84429   -1364.0879    4321.3892   -33.109336   -383.64222         0.85     -0.13515      -0.0901      0.04505 
-   15100    1164.6567    300.94823    -2069.528    4321.3892   -35.105444   -377.78599        0.849    -0.134991    -0.089994     0.044997 
-   15200    1184.8632     299.9947    2344.5372    4321.3892   -66.859769   -408.45457        0.848    -0.134832    -0.089888     0.044944 
-   15300    1133.0897    284.53436    2090.3525    4321.3892   -79.072232   -403.06281        0.847    -0.134673    -0.089782     0.044891 
-   15400    1145.1322    289.84745   -1971.5776    4321.3892   -68.284194   -398.32463        0.846    -0.134514    -0.089676     0.044838 
-   15500    1222.2926    295.29948    2244.7691    4321.3892   -53.884117   -390.13261        0.845    -0.134355     -0.08957     0.044785 
-   15600    1251.4967    304.81618   -1953.7928    4321.3892   -38.604608   -385.68948        0.844    -0.134196    -0.089464     0.044732 
-   15700    1240.8469    303.46279    826.91683    4321.3892   -30.607525   -376.15133        0.843    -0.134037    -0.089358     0.044679 
-   15800    1219.1611    319.00067   -1882.5451    4321.3892  -0.73884969   -363.97516        0.842    -0.133878    -0.089252     0.044626 
-   15900    1144.2072    335.88205   -2136.2347    4321.3892     2.110362   -380.34827        0.841    -0.133719    -0.089146     0.044573 
-   16000    1240.2659    305.70264    774.86413    4321.3892   -34.125517   -382.21977         0.84     -0.13356     -0.08904      0.04452 
-   16100    1391.7542    287.34396   -1075.3773    4321.3892    -52.59834   -379.78812        0.839    -0.133401    -0.088934     0.044467 
-   16200    1369.7226    290.97976    4455.7316    4321.3892   -63.473331   -394.80309        0.838    -0.133242    -0.088828     0.044414 
-   16300    1316.9074    284.33437   -3479.2716    4321.3892   -72.185243    -395.9481        0.837    -0.133083    -0.088722     0.044361 
-   16400    1259.0753    290.72643    658.74002    4321.3892    -69.16996   -400.21126        0.836    -0.132924    -0.088616     0.044308 
-   16500    1177.4315    298.63425    2602.0401    4321.3892   -40.303268   -380.34896        0.835    -0.132765     -0.08851     0.044255 
-   16600    1189.6838    321.66061   -2924.4672    4321.3892   -27.148933   -393.41403        0.834    -0.132606    -0.088404     0.044202 
-   16700    1208.7035    304.84052    3402.9152    4321.3892   -46.461362   -393.57395        0.833    -0.132447    -0.088298     0.044149 
-   16800     1212.786    279.96838   -31.755067    4321.3892   -71.104128   -389.89556        0.832    -0.132288    -0.088192     0.044096 
-   16900    1209.7139    313.41749   -1457.8898    4321.3892   -69.242419   -426.12134        0.831    -0.132129    -0.088086     0.044043 
-   17000    1238.1275    293.25744    2783.1552    4321.3892   -64.082981   -398.00627         0.83     -0.13197     -0.08798      0.04399 
-   17100    1172.8856    298.05147   -2417.1006    4321.3892   -59.484397    -398.8665        0.829    -0.131811    -0.087874     0.043937 
-   17200    1179.4476    289.85397   -847.04845    4321.3892   -60.792064   -390.83992        0.828    -0.131652    -0.087768     0.043884 
-   17300    1233.4856     292.7474    2406.1463    4321.3892   -55.682432   -389.02495        0.827    -0.131493    -0.087662     0.043831 
-   17400     1213.699    310.39453    4068.6111    4321.3892   -41.927296   -395.36406        0.826    -0.131334    -0.087556     0.043778 
-   17500     1261.096    310.77669   -1741.8794    4321.3892   -39.991758   -393.86368        0.825    -0.131175     -0.08745     0.043725 
-   17600     1304.102    296.18009   -501.91042    4321.3892   -68.374229   -405.62545        0.824    -0.131016    -0.087344     0.043672 
-   17700    1290.1381    284.10525   -3320.2214    4321.3892   -87.315777   -410.81774        0.823    -0.130857    -0.087238     0.043619 
-   17800    1394.2427    294.71923    986.86455    4321.3892   -80.410117    -415.9979        0.822    -0.130698    -0.087132     0.043566 
-   17900    1370.9549    297.02564    4129.2371    4321.3892   -55.220422   -393.43444        0.821    -0.130539    -0.087026     0.043513 
-   18000    1258.6911    307.46081    4318.6981    4321.3892     -50.8644   -400.96063         0.82     -0.13038     -0.08692      0.04346 
-   18100    1359.2081     304.8455    263.08921    4321.3892   -44.474014   -391.59227        0.819    -0.130221    -0.086814     0.043407 
-   18200    1429.6085    295.04443    1256.3628    4321.3892   -33.505885   -369.46397        0.818    -0.130062    -0.086708     0.043354 
-   18300    1366.6088    289.63599     -2161.05    4321.3892   -30.892209   -360.69186        0.817    -0.129903    -0.086602     0.043301 
-   18400    1303.4786    296.36887   -1846.2247    4321.3892   -40.773084   -378.23926        0.816    -0.129744    -0.086496     0.043248 
-   18500    1169.3623    293.93601     1944.684    4321.3892   -60.858162   -395.55411        0.815    -0.129585     -0.08639     0.043195 
-   18600    1161.6407    292.34389    3029.9102    4321.3892   -77.951818   -410.83487        0.814    -0.129426    -0.086284     0.043142 
-   18700    1169.6844    285.76174    3134.5812    4321.3892   -91.447518   -416.83568        0.813    -0.129267    -0.086178     0.043089 
-   18800    1191.1333    286.48252   -1858.9691    4321.3892   -79.472587   -405.68148        0.812    -0.129108    -0.086072     0.043036 
-   18900    1156.0333     296.9935    3536.3454    4321.3892   -43.103317   -381.28073        0.811    -0.128949    -0.085966     0.042983 
-   19000    1103.9581    325.87338   -1431.0285    4321.3892    -35.23606   -406.29812         0.81     -0.12879     -0.08586      0.04293 
-   19100    1116.3523    304.94286     1086.042    4321.3892   -49.673636   -396.90275        0.809    -0.128631    -0.085754     0.042877 
-   19200    1112.7042    276.91079    953.34225    4321.3892   -75.261453   -390.57131        0.808    -0.128472    -0.085648     0.042824 
-   19300    1062.7683    304.21126    246.60379    4321.3892    -84.94467   -431.34074        0.807    -0.128313    -0.085542     0.042771 
-   19400    1060.0931    288.98987   -1586.2189    4321.3892   -77.160065     -406.224        0.806    -0.128154    -0.085436     0.042718 
-   19500    1093.3706    306.09827   -622.62184    4321.3892   -45.071662    -393.6164        0.805    -0.127995     -0.08533     0.042665 
-   19600    1131.8671    312.95674   -962.12615    4321.3892   -27.889216    -384.2435        0.804    -0.127836    -0.085224     0.042612 
-   19700    1082.8301    307.15807    606.37667    4321.3892   -43.610608   -393.36211        0.803    -0.127677    -0.085118     0.042559 
-   19800    1125.3684    290.93294    4747.3332    4321.3892   -73.368119   -404.64457        0.802    -0.127518    -0.085012     0.042506 
-   19900    1157.3181    304.90811   -9.7680339    4321.3892   -70.397459   -417.58701        0.801    -0.127359    -0.084906     0.042453 
-   20000     1226.659    297.36504    267.49004    4321.3892   -53.416817   -392.01731          0.8      -0.1272      -0.0848       0.0424 
-   20100    1187.6033    309.36448   -699.31156    4321.3892    -52.75135   -405.01522        0.799    -0.127041    -0.084694     0.042347 
-   20200    1186.4985    288.79174   -2596.8801    4321.3892   -64.389978    -393.2283        0.798    -0.126882    -0.084588     0.042294 
-   20300    1188.3024    287.06357    1254.6686    4321.3892   -60.836497   -387.70702        0.797    -0.126723    -0.084482     0.042241 
-   20400    1208.7272    306.38942    362.79122    4321.3892   -17.314665   -366.19094        0.796    -0.126564    -0.084376     0.042188 
-   20500    1326.2146    317.17793   -308.85943    4321.3892   -17.684634   -378.84545        0.795    -0.126405     -0.08427     0.042135 
-   20600    1320.3025     298.7281    3540.9569    4321.3892   -47.095036    -387.2476        0.794    -0.126246    -0.084164     0.042082 
-   20700    1452.7124    304.09855    -1055.223    4321.3892   -65.499228   -411.76696        0.793    -0.126087    -0.084058     0.042029 
-   20800    1488.5799    292.85356    5644.6383    4321.3892   -64.552459   -398.01585        0.792    -0.125928    -0.083952     0.041976 
-   20900     1497.926    308.55708   -1163.5757    4321.3892   -46.313545   -397.65806        0.791    -0.125769    -0.083846     0.041923 
-   21000    1502.9589    323.70537    2412.1226    4321.3892   -18.022459   -386.61587         0.79     -0.12561     -0.08374      0.04187 
-   21100    1390.5107    317.13265    62.524255    4321.3892    5.0613693   -356.04788        0.789    -0.125451    -0.083634     0.041817 
-   21200    1412.1218    311.47714   -2977.4167    4321.3892   -35.352091   -390.02159        0.788    -0.125292    -0.083528     0.041764 
-   21300    1421.9294    282.57108    3887.2085    4321.3892   -51.276835   -373.03189        0.787    -0.125133    -0.083422     0.041711 
-   21400    1444.7274     302.0349    2186.2322    4321.3892   -51.509822   -395.42773        0.786    -0.124974    -0.083316     0.041658 
-   21500    1427.3159    304.70461    1837.9402    4321.3892   -43.899246   -390.85707        0.785    -0.124815     -0.08321     0.041605 
-   21600    1360.3787    311.38462     519.1464    4321.3892   -41.841973   -396.40612        0.784    -0.124656    -0.083104     0.041552 
-   21700    1339.7688    309.03045   -2149.5652    4321.3892   -60.078766    -411.9623        0.783    -0.124497    -0.082998     0.041499 
-   21800    1331.2977    281.16231    1283.3741    4321.3892   -82.921144   -403.07208        0.782    -0.124338    -0.082892     0.041446 
-   21900    1289.5255    284.24408   -1374.6307    4321.3892   -69.856777   -393.51683        0.781    -0.124179    -0.082786     0.041393 
-   22000    1229.6526    307.83252     83.65886    4321.3892   -45.078967   -395.59845         0.78     -0.12402     -0.08268      0.04134 
-   22100    1247.7477     290.7094   -2361.7754    4321.3892   -43.135688    -374.1576        0.779    -0.123861    -0.082574     0.041287 
-   22200    1209.5132    312.26215    3660.4257    4321.3892   -49.010815   -404.57418        0.778    -0.123702    -0.082468     0.041234 
-   22300    1196.0989    294.24094   -2791.8484    4321.3892   -60.459176   -395.50234        0.777    -0.123543    -0.082362     0.041181 
-   22400    1333.7362    301.88122     1108.368    4321.3892   -71.185538   -414.92846        0.776    -0.123384    -0.082256     0.041128 
-   22500    1364.4108    292.94974   -1250.9244    4321.3892   -68.309337   -401.88225        0.775    -0.123225     -0.08215     0.041075 
-   22600    1442.2675    300.98285    808.37744    4321.3892   -25.324579   -368.04455        0.774    -0.123066    -0.082044     0.041022 
-   22700    1501.0846    324.69359   -1190.1385    4321.3892   -24.114974   -393.83365        0.773    -0.122907    -0.081938     0.040969 
-   22800    1474.9403    300.33458   -1466.1376    4321.3892   -57.925163   -399.90697        0.772    -0.122748    -0.081832     0.040916 
-   22900    1569.9331    298.79394    644.70397    4321.3892   -70.055371    -410.2829        0.771    -0.122589    -0.081726     0.040863 
-   23000    1465.4553    301.21472    361.82149    4321.3892   -67.429306   -410.41331         0.77     -0.12243     -0.08162      0.04081 
-   23100    1419.6441    290.57376   -587.38256    4321.3892   -50.799621   -381.66708        0.769    -0.122271    -0.081514     0.040757 
-   23200     1368.865    311.70909   -2238.6641    4321.3892   -17.684756   -372.61837        0.768    -0.122112    -0.081408     0.040704 
-   23300    1336.8213    323.14446    93.895987    4321.3892   -16.467863   -384.42258        0.767    -0.121953    -0.081302     0.040651 
-   23400    1360.8315    298.57424    1516.6034    4321.3892   -40.814839    -380.7922        0.766    -0.121794    -0.081196     0.040598 
-   23500     1351.539     303.7375    -404.0141    4321.3892   -61.007777   -406.86438        0.765    -0.121635     -0.08109     0.040545 
-   23600    1363.6881    300.80512     472.8006    4321.3892   -58.927373   -401.44496        0.764    -0.121476    -0.080984     0.040492 
-   23700    1471.6837    284.27265     4524.524    4321.3892   -57.019311   -380.71188        0.763    -0.121317    -0.080878     0.040439 
-   23800    1458.2836    311.35475    2958.1711    4321.3892   -36.757198   -391.28733        0.762    -0.121158    -0.080772     0.040386 
-   23900    1475.3449    314.19056   -5056.1931    4321.3892   -10.631246   -368.39043        0.761    -0.120999    -0.080666     0.040333 
-   24000    1427.5747    320.97357    4016.7518    4321.3892   -12.336437   -377.81924         0.76     -0.12084     -0.08056      0.04028 
-   24100    1253.7445    281.45033   -684.85249    4321.3892   -56.783742   -377.26263        0.759    -0.120681    -0.080454     0.040227 
-   24200    1304.6199    288.86266   -3435.8033    4321.3892   -66.758372   -395.67745        0.758    -0.120522    -0.080348     0.040174 
-   24300    1316.3365    289.94297   -1962.8339    4321.3892   -49.635887   -379.78509        0.757    -0.120363    -0.080242     0.040121 
-   24400     1349.931    303.90991    1167.3818    4321.3892    -27.35888   -373.41181        0.756    -0.120204    -0.080136     0.040068 
-   24500    1311.5021    317.81796   -2853.2683    4321.3892   -28.467155   -390.35676        0.755    -0.120045     -0.08003     0.040015 
-   24600    1301.5314    297.52941   -2636.4547    4321.3892   -41.933373   -380.72102        0.754    -0.119886    -0.079924     0.039962 
-   24700    1274.6876    297.62619    1015.9082    4321.3892   -79.429899   -418.32775        0.753    -0.119727    -0.079818     0.039909 
-   24800    1309.5668     272.1133   -5112.7843    4321.3892   -95.314069   -405.16117        0.752    -0.119568    -0.079712     0.039856 
-   24900    1267.9231    304.24669    2027.0979    4321.3892   -73.446014   -419.88242        0.751    -0.119409    -0.079606     0.039803 
-   25000    1257.2762    304.19748    1297.1305    4321.3892   -49.738555   -396.11893         0.75     -0.11925      -0.0795      0.03975 
-   25100    1173.3986    293.85485   -1475.2161    4321.3892    -43.74911   -378.35265        0.749    -0.119091    -0.079394     0.039697 
-   25200     1173.843     298.1298    2597.8521    4321.3892    -40.67815   -380.14944        0.748    -0.118932    -0.079288     0.039644 
-   25300    1136.7181    293.32335   -853.66595    4321.3892   -66.321484   -400.31982        0.747    -0.118773    -0.079182     0.039591 
-   25400     1141.687    283.44438    4228.0305    4321.3892   -85.802063   -408.55151        0.746    -0.118614    -0.079076     0.039538 
-   25500    1122.8881    277.74514    -276.2015    4321.3892   -67.561071   -383.82098        0.745    -0.118455     -0.07897     0.039485 
-   25600    1209.4385    301.87174    1230.8279    4321.3892   -41.558744   -385.29087        0.744    -0.118296    -0.078864     0.039432 
-   25700    1379.9686    320.34652   -2536.8067    4321.3892   -39.616657   -404.38544        0.743    -0.118137    -0.078758     0.039379 
-   25800    1506.8861     289.8209   -1053.8077    4321.3892   -43.250299   -373.26051        0.742    -0.117978    -0.078652     0.039326 
-   25900    1393.0407    299.45019   -2853.9015    4321.3892   -60.337778   -401.31256        0.741    -0.117819    -0.078546     0.039273 
-   26000     1360.867    274.31128   -4562.0627    4321.3892   -91.584464   -403.93434         0.74     -0.11766     -0.07844      0.03922 
-   26100    1306.3464    274.58682    1939.1072    4321.3892   -89.583065   -402.24668        0.739    -0.117501    -0.078334     0.039167 
-   26200    1325.3433    312.73933    2947.9268    4321.3892   -54.119408   -410.22613        0.738    -0.117342    -0.078228     0.039114 
-   26300    1299.4842    302.43209   -359.01193    4321.3892   -45.019773   -389.38996        0.737    -0.117183    -0.078122     0.039061 
-   26400    1394.3129    308.59768     3228.774    4321.3892   -32.055346    -383.4461        0.736    -0.117024    -0.078016     0.039008 
-   26500    1387.0878    311.28125   -4415.4236    4321.3892   -27.035841   -381.48229        0.735    -0.116865     -0.07791     0.038955 
-   26600    1339.7899    301.05145    1333.2112    4321.3892     -48.6348   -391.43289        0.734    -0.116706    -0.077804     0.038902 
-   26700    1383.2241    289.61019    1545.4903    4321.3892   -75.108734     -404.879        0.733    -0.116547    -0.077698     0.038849 
-   26800    1346.8674    283.59734   -2201.4288    4321.3892   -67.477108   -390.40074        0.732    -0.116388    -0.077592     0.038796 
-   26900    1313.5696    285.38026    2394.8877    4321.3892   -48.025464   -372.97925        0.731    -0.116229    -0.077486     0.038743 
-   27000    1316.6099     296.0431   -1943.8395    4321.3892   -38.724741   -375.81997         0.73     -0.11607     -0.07738      0.03869 
-   27100    1327.3095    312.97748    750.88589    4321.3892   -34.779432   -391.15732        0.729    -0.115911    -0.077274     0.038637 
-   27200     1334.798    293.69275    2740.9447    4321.3892   -39.567954   -373.98692        0.728    -0.115752    -0.077168     0.038584 
-   27300    1294.2636    284.74637   -1613.6352    4321.3892    -64.18333   -388.41531        0.727    -0.115593    -0.077062     0.038531 
-   27400    1307.2397    291.35153   -2801.7693    4321.3892   -79.186599   -410.93968        0.726    -0.115434    -0.076956     0.038478 
-   27500    1385.9648    296.07087    1700.8008    4321.3892    -66.23954   -403.36639        0.725    -0.115275     -0.07685     0.038425 
-   27600    1487.8829    302.35922    92.308839    4321.3892   -28.814634   -373.10184        0.724    -0.115116    -0.076744     0.038372 
-   27700    1534.6253    311.78126    824.32852    4321.3892   -29.900051   -384.91584        0.723    -0.114957    -0.076638     0.038319 
-   27800    1464.2956    313.82787    1050.1162    4321.3892   -44.438164   -401.78437        0.722    -0.114798    -0.076532     0.038266 
-   27900     1508.456    309.38859     4140.299    4321.3892   -55.029286   -407.32062        0.721    -0.114639    -0.076426     0.038213 
-   28000    1430.6249    295.09738   -790.42573    4321.3892   -51.365239    -387.3836         0.72     -0.11448     -0.07632      0.03816 
-   28100    1371.3222     306.6308    7616.3571    4321.3892   -46.265553   -395.41668        0.719    -0.114321    -0.076214     0.038107 
-   28200    1334.7038     302.8113   -2708.2421    4321.3892   -48.329691   -393.13166        0.718    -0.114162    -0.076108     0.038054 
-   28300    1291.1724    295.36563   -297.25687    4321.3892   -48.639957   -384.96378        0.717    -0.114003    -0.076002     0.038001 
-   28400    1297.3452     303.6831    1952.3715    4321.3892   -50.605678   -396.40034        0.716    -0.113844    -0.075896     0.037948 
-   28500    1258.3261    296.57541    3068.4538    4321.3892   -52.238087   -389.93944        0.715    -0.113685     -0.07579     0.037895 
-   28600    1279.5702    291.49088   -653.07362    4321.3892   -51.903738    -383.8155        0.714    -0.113526    -0.075684     0.037842 
-   28700     1270.405    308.30108    4199.4232    4321.3892   -41.702576    -392.7556        0.713    -0.113367    -0.075578     0.037789 
-   28800     1455.209    317.13134    1274.7964    4321.3892   -22.935115   -384.04288        0.712    -0.113208    -0.075472     0.037736 
-   28900     1462.565    300.71664    594.13522    4321.3892   -20.289494   -362.70634        0.711    -0.113049    -0.075366     0.037683 
-   29000    1440.8332    279.18392   -2375.3739    4321.3892   -56.302013    -374.2002         0.71     -0.11289     -0.07526      0.03763 
-   29100    1518.2109    296.28788    -2373.717    4321.3892   -67.978889   -405.35284        0.709    -0.112731    -0.075154     0.037577 
-   29200    1524.1872    311.72881    4381.3624    4321.3892   -59.248333    -414.2044        0.708    -0.112572    -0.075048     0.037524 
-   29300    1516.7328    305.58182    258.26273    4321.3892   -36.326255   -384.28294        0.707    -0.112413    -0.074942     0.037471 
-   29400    1382.9097    322.27487    811.92535    4321.3892   -3.3838752   -370.34842        0.706    -0.112254    -0.074836     0.037418 
-   29500    1418.6401    305.07915   -2307.9186    4321.3892   -13.157852   -360.54216        0.705    -0.112095     -0.07473     0.037365 
-   29600    1535.5521    299.03692    5177.3805    4321.3892   -31.284368   -371.78857        0.704    -0.111936    -0.074624     0.037312 
-   29700    1554.0133    304.93084    511.47368    4321.3892   -39.903694   -387.11912        0.703    -0.111777    -0.074518     0.037259 
-   29800    1599.2432     292.1094    1605.4566    4321.3892   -52.011249   -384.62729        0.702    -0.111618    -0.074412     0.037206 
-   29900     1568.559    274.21711   -184.88682    4321.3892   -73.624417   -385.86706        0.701    -0.111459    -0.074306     0.037153 
-   30000    1510.9643    299.62725   -5460.6129    4321.3892   -73.380504   -414.55689          0.7      -0.1113      -0.0742       0.0371 
-   30100    1433.2969    296.14084    4469.9558    4321.3892   -38.680129   -375.88665        0.699    -0.111141    -0.074094     0.037047 
-   30200    1458.0778    296.32376    2499.9633    4321.3892   -22.710054   -360.12487        0.698    -0.110982    -0.073988     0.036994 
-   30300    1271.8361    318.64203    23.053661    4321.3892    -28.67395   -391.50189        0.697    -0.110823    -0.073882     0.036941 
-   30400    1175.7443    302.48202   -896.57596    4321.3892   -46.752931   -391.17996        0.696    -0.110664    -0.073776     0.036888 
-   30500    1123.7241    277.69182    2321.7586    4321.3892   -82.901596   -399.10078        0.695    -0.110505     -0.07367     0.036835 
-   30600    1081.3683    291.51921    2475.6951    4321.3892   -73.166332   -405.11034        0.694    -0.110346    -0.073564     0.036782 
-   30700    1109.4674    300.10586    2300.2643    4321.3892    -51.61842   -393.33979        0.693    -0.110187    -0.073458     0.036729 
-   30800     1118.124    309.77486   -1662.1034    4321.3892   -33.044949   -385.77612        0.692    -0.110028    -0.073352     0.036676 
-   30900    1081.2615    302.68417   -820.19779    4321.3892   -29.246976   -373.90419        0.691    -0.109869    -0.073246     0.036623 
-   31000    1084.2284    315.18571   -2651.1029    4321.3892   -46.427381   -405.31972         0.69     -0.10971     -0.07314      0.03657 
-   31100    1257.9272    276.74282    2559.4703    4321.3892   -86.876107    -401.9947        0.689    -0.109551    -0.073034     0.036517 
-   31200    1324.3069    282.72034     2113.888    4321.3892   -85.242974   -407.16798        0.688    -0.109392    -0.072928     0.036464 
-   31300    1464.7799    308.22837   -146.22006    4321.3892   -59.105779     -410.076        0.687    -0.109233    -0.072822     0.036411 
-   31400    1644.4309    311.15855   -1893.7217    4321.3892   -43.624577    -397.9313        0.686    -0.109074    -0.072716     0.036358 
-   31500    1535.1833    296.99432   -2524.3084    4321.3892   -48.595982   -386.77434        0.685    -0.108915     -0.07261     0.036305 
-   31600    1651.6326    275.79249    708.28445    4321.3892   -69.497556   -383.53403        0.684    -0.108756    -0.072504     0.036252 
-   31700    1442.7669    282.66929   -935.43524    4321.3892   -84.505423    -406.3723        0.683    -0.108597    -0.072398     0.036199 
-   31800    1450.4155    302.85465    3706.6324    4321.3892   -57.920511   -402.77184        0.682    -0.108438    -0.072292     0.036146 
-   31900    1450.1459    305.81702    3439.4875    4321.3892   -31.383285   -379.60778        0.681    -0.108279    -0.072186     0.036093 
-   32000    1436.2452    315.89275    1649.3115    4321.3892   -26.766052   -386.46347         0.68     -0.10812     -0.07208      0.03604 
-   32100    1434.5962    296.79509    1289.4011    4321.3892   -41.192051   -379.14354        0.679    -0.107961    -0.071974     0.035987 
-   32200     1447.284    281.36822    1.9901924    4321.3892   -67.687285   -388.07268        0.678    -0.107802    -0.071868     0.035934 
-   32300    1392.5737    274.79788   -1677.4095    4321.3892   -73.063916   -385.96787        0.677    -0.107643    -0.071762     0.035881 
-   32400    1322.6851     302.8516    3824.5147    4321.3892   -30.686699   -375.53456        0.676    -0.107484    -0.071656     0.035828 
-   32500    1330.7695    305.99827    1103.8044    4321.3892   -24.616927    -373.0478        0.675    -0.107325     -0.07155     0.035775 
-   32600    1267.1933     293.9869     4383.661    4321.3892   -42.324774   -377.07867        0.674    -0.107166    -0.071444     0.035722 
-   32700    1403.1036    293.13509   -1106.2756    4321.3892   -60.962637   -394.74661        0.673    -0.107007    -0.071338     0.035669 
-   32800    1298.2732    289.72942    -73.97468    4321.3892   -66.543487   -396.44952        0.672    -0.106848    -0.071232     0.035616 
-   32900    1275.4394    295.91508    3799.7627    4321.3892   -46.798127   -383.74759        0.671    -0.106689    -0.071126     0.035563 
-   33000     1336.732    326.27249    -5267.896    4321.3892   -19.008985   -390.52549         0.67     -0.10653     -0.07102      0.03551 
-   33100    1462.9898    322.08752    248.38764    4321.3892   -23.752081    -390.5033        0.669    -0.106371    -0.070914     0.035457 
-   33200    1451.4684    302.91989    354.93608    4321.3892   -50.931724   -395.85735        0.668    -0.106212    -0.070808     0.035404 
-   33300    1387.8514    297.20989    5589.6021    4321.3892   -63.907032   -402.33085        0.667    -0.106053    -0.070702     0.035351 
-   33400    1424.3944    288.94653    -1926.488    4321.3892   -51.932383   -380.94697        0.666    -0.105894    -0.070596     0.035298 
-   33500     1407.517    287.97152    496.10706    4321.3892   -37.525312   -365.42968        0.665    -0.105735     -0.07049     0.035245 
-   33600    1314.7249     305.1325   -2984.3316    4321.3892   -39.949034   -387.39408        0.664    -0.105576    -0.070384     0.035192 
-   33700     1289.445    283.73138    4057.1362    4321.3892    -46.29121   -369.36746        0.663    -0.105417    -0.070278     0.035139 
-   33800    1240.1385    309.18599    -585.3975    4321.3892   -30.773682   -382.83432        0.662    -0.105258    -0.070172     0.035086 
-   33900    1304.6734    311.23188   -28.225178    4321.3892   -9.1509874   -363.54122        0.661    -0.105099    -0.070066     0.035033 
-   34000    1370.6078    318.54843     82.65965    4321.3892   -8.8048808   -371.52624         0.66     -0.10494     -0.06996      0.03498 
-   34100     1431.296    294.76137    1829.4891    4321.3892   -45.830319   -381.46608        0.659    -0.104781    -0.069854     0.034927 
-   34200     1382.959    300.06359   -36.558283    4321.3892   -54.537041   -396.21028        0.658    -0.104622    -0.069748     0.034874 
-   34300    1338.0708    286.20326    1600.4373    4321.3892   -53.601204   -379.49211        0.657    -0.104463    -0.069642     0.034821 
-   34400    1327.0072     297.2517   -2618.2976    4321.3892   -25.815634   -364.28706        0.656    -0.104304    -0.069536     0.034768 
-   34500    1343.4255    310.40908     931.1379    4321.3892   -4.6312592   -358.08459        0.655    -0.104145     -0.06943     0.034715 
-   34600    1466.2176    307.27334     3063.362    4321.3892   -24.705045   -374.58781        0.654    -0.103986    -0.069324     0.034662 
-   34700    1410.7159    307.95168      2770.39    4321.3892   -40.594144   -391.24931        0.653    -0.103827    -0.069218     0.034609 
-   34800    1421.4676    307.08721    2777.3788    4321.3892   -46.564088   -396.23491        0.652    -0.103668    -0.069112     0.034556 
-   34900    1331.9042    292.11065   -3257.2458    4321.3892   -53.168103   -385.78558        0.651    -0.103509    -0.069006     0.034503 
-   35000    1305.8831    282.50756    3533.4189    4321.3892   -76.137534   -397.82026         0.65     -0.10335      -0.0689      0.03445 
-   35100    1359.0262    274.43235    815.92178    4321.3892   -87.380698   -399.86843        0.649    -0.103191    -0.068794     0.034397 
-   35200    1342.3183    293.92769    212.86773    4321.3892   -58.573599   -393.26007        0.648    -0.103032    -0.068688     0.034344 
-   35300    1456.3986    318.27809    2699.2097    4321.3892   -38.778321   -401.19186        0.647    -0.102873    -0.068582     0.034291 
-   35400    1459.8495     292.4782     437.6607    4321.3892   -48.435783   -381.47177        0.646    -0.102714    -0.068476     0.034238 
-   35500    1345.0772    284.77259    3500.9302    4321.3892   -57.156342   -381.41819        0.645    -0.102555     -0.06837     0.034185 
-   35600    1347.8249    295.98286   -2185.0307    4321.3892   -48.268819   -385.29545        0.644    -0.102396    -0.068264     0.034132 
-   35700    1298.7306    321.13184   -447.27462    4321.3892   -20.770093    -386.4331        0.643    -0.102237    -0.068158     0.034079 
-   35800    1287.2757    308.24086   -912.80082    4321.3892   -27.576388   -378.56083        0.642    -0.102078    -0.068052     0.034026 
-   35900    1295.3661    280.97611    2772.4689    4321.3892   -58.771735   -378.71064        0.641    -0.101919    -0.067946     0.033973 
-   36000    1290.0865    289.01741   -2382.5207    4321.3892   -63.061635   -392.15692         0.64     -0.10176     -0.06784      0.03392 
-   36100    1268.5726    308.41415    1773.9206    4321.3892   -48.525365   -399.70713        0.639    -0.101601    -0.067734     0.033867 
-   36200    1260.4874    304.72037    2453.2217    4321.3892   -36.390236   -383.36601        0.638    -0.101442    -0.067628     0.033814 
-   36300     1288.834    285.79803    2915.0765    4321.3892   -32.676813    -358.1063        0.637    -0.101283    -0.067522     0.033761 
-   36400    1249.9441    314.39747    734.79496    4321.3892   -29.713479   -387.70827        0.636    -0.101124    -0.067416     0.033708 
-   36500    1248.1682    290.85894   -2695.8598    4321.3892   -53.021312    -384.2135        0.635    -0.100965     -0.06731     0.033655 
-   36600    1222.6062    268.87634    2125.6375    4321.3892   -85.188029    -391.3493        0.634    -0.100806    -0.067204     0.033602 
-   36700    1203.6881      290.279    1836.4696    4321.3892   -70.713162   -401.24498        0.633    -0.100647    -0.067098     0.033549 
-   36800    1257.6184    303.32568   -1550.8491    4321.3892   -43.320374   -388.70805        0.632    -0.100488    -0.066992     0.033496 
-   36900    1228.8469    309.75117   -4542.8393    4321.3892   -34.226165   -386.93036        0.631    -0.100329    -0.066886     0.033443 
-   37000    1206.5895    318.15136    8616.2657    4321.3892   -43.467821   -405.73705         0.63     -0.10017     -0.06678      0.03339 
-   37100    1217.9125    290.94217   -102.58813    4321.3892   -70.221263   -401.50822        0.629    -0.100011    -0.066674     0.033337 
-   37200    1238.5737    303.92424   -1423.5177    4321.3892   -73.788505   -419.85775        0.628    -0.099852    -0.066568     0.033284 
-   37300    1240.3737    293.48754   -1227.5642    4321.3892   -67.787063   -401.97235        0.627    -0.099693    -0.066462     0.033231 
-   37400    1461.5593    304.48735   -1716.9283    4321.3892   -57.091373   -403.80181        0.626    -0.099534    -0.066356     0.033178 
-   37500     1551.139    306.95581   -1089.8056    4321.3892   -55.998686   -405.51988        0.625    -0.099375     -0.06625     0.033125 
-   37600    1492.3716    306.07047    5340.3839    4321.3892   -49.622301   -398.13539        0.624    -0.099216    -0.066144     0.033072 
-   37700    1446.5335     289.0157    2327.9423    4321.3892   -59.431555    -388.5249        0.623    -0.099057    -0.066038     0.033019 
-   37800    1455.7649     275.1542    1582.1408    4321.3892   -70.163908   -383.47358        0.622    -0.098898    -0.065932     0.032966 
-   37900    1364.5022    280.87671   -2589.5608    4321.3892   -70.032652   -389.85837        0.621    -0.098739    -0.065826     0.032913 
-   38000    1415.2167     308.7834   -4169.7717    4321.3892   -38.840309   -390.44253         0.62     -0.09858     -0.06572      0.03286 
-   38100    1418.9155    313.27023     5170.417    4321.3892   -33.685783   -390.39702        0.619    -0.098421    -0.065614     0.032807 
-   38200     1397.937    300.80122   -393.18816    4321.3892   -52.319897   -394.83305        0.618    -0.098262    -0.065508     0.032754 
-   38300    1443.8421    273.52503   -3230.9154    4321.3892   -88.125809    -399.5804        0.617    -0.098103    -0.065402     0.032701 
-   38400    1437.9548    281.74019   -2078.4452    4321.3892   -90.641305   -411.45025        0.616    -0.097944    -0.065296     0.032648 
-   38500     1403.006    291.71216     1014.791    4321.3892   -54.130659   -386.29438        0.615    -0.097785     -0.06519     0.032595 
-   38600    1294.8311    304.51431   -2847.1344    4321.3892   -47.601764   -394.34291        0.614    -0.097626    -0.065084     0.032542 
-   38700     1314.849    299.64192   -5368.7846    4321.3892   -50.707977   -391.90107        0.613    -0.097467    -0.064978     0.032489 
-   38800     1307.782    298.42816    771.93008    4321.3892   -61.202375    -401.0134        0.612    -0.097308    -0.064872     0.032436 
-   38900    1352.3228    291.55177    2553.5097    4321.3892    -72.72977   -404.71086        0.611    -0.097149    -0.064766     0.032383 
-   39000     1300.919    313.38431    3955.9073    4321.3892   -65.451984   -422.29312         0.61     -0.09699     -0.06466      0.03233 
-   39100    1302.3658    312.45585    1711.5521    4321.3892   -39.317377   -395.10131        0.609    -0.096831    -0.064554     0.032277 
-   39200    1306.3383    312.38477   -1449.4289    4321.3892   -34.653909    -390.3569        0.608    -0.096672    -0.064448     0.032224 
-   39300    1298.9948    293.40597   -2836.7531    4321.3892   -71.580179   -405.67259        0.607    -0.096513    -0.064342     0.032171 
-   39400    1401.8783    309.16956    513.57345    4321.3892   -82.948166   -434.99009        0.606    -0.096354    -0.064236     0.032118 
-   39500     1435.922    296.05887    2424.9908    4321.3892   -76.844095   -413.95729        0.605    -0.096195     -0.06413     0.032065 
-   39600     1318.486    301.19916    1457.0589    4321.3892   -55.683694   -398.64997        0.604    -0.096036    -0.064024     0.032012 
-   39700    1320.7532    300.15413    -53.47307    4321.3892   -19.968056   -361.74439        0.603    -0.095877    -0.063918     0.031959 
-   39800    1323.8759    313.95687   -416.68615    4321.3892   -2.0217671   -359.51486        0.602    -0.095718    -0.063812     0.031906 
-   39900    1416.5587    304.52303   -1523.8964    4321.3892   -7.9252159   -354.67629        0.601    -0.095559    -0.063706     0.031853 
-   40000    1365.2396    304.57435     1275.835    4321.3892   -26.825294   -373.63479          0.6      -0.0954      -0.0636       0.0318 
-   40100    1390.9117    307.41094   -2362.1464    4321.3892   -49.479793   -399.51924        0.599    -0.095241    -0.063494     0.031747 
-   40200    1488.3729    291.15852    510.51633    4321.3892    -71.18817   -402.72148        0.598    -0.095082    -0.063388     0.031694 
-   40300    1551.5563    290.75915    925.94507    4321.3892   -62.224742    -393.3033        0.597    -0.094923    -0.063282     0.031641 
-   40400    1580.2723    314.42438   -1775.2882    4321.3892   -49.801596   -407.82702        0.596    -0.094764    -0.063176     0.031588 
-   40500    1626.2589    311.63924    90.314115    4321.3892    -70.16888   -425.02295        0.595    -0.094605     -0.06307     0.031535 
-   40600    1584.9955    270.47235    1518.0102    4321.3892   -91.116102    -399.0947        0.594    -0.094446    -0.062964     0.031482 
-   40700    1575.2405    297.78499   -1691.9901    4321.3892   -68.555549   -407.63422        0.593    -0.094287    -0.062858     0.031429 
-   40800    1520.0236    303.90401    1447.0998    4321.3892   -47.693781   -393.73999        0.592    -0.094128    -0.062752     0.031376 
-   40900    1543.5468    296.38485    870.36415    4321.3892    -39.96056   -377.44493        0.591    -0.093969    -0.062646     0.031323 
-   41000    1472.4483    300.92504    1232.7828    4321.3892   -36.932052    -379.5862         0.59     -0.09381     -0.06254      0.03127 
-   41100    1458.8335    307.49203   -3689.5463    4321.3892   -42.998331   -393.13011        0.589    -0.093651    -0.062434     0.031217 
-   41200    1452.4132    291.02988    1422.2966    4321.3892   -60.999808   -392.38663        0.588    -0.093492    -0.062328     0.031164 
-   41300    1522.7328    296.48792   -326.59323    4321.3892   -61.636779   -399.23851        0.587    -0.093333    -0.062222     0.031111 
-   41400    1536.5055    308.33193    2749.7146    4321.3892     -33.3708   -384.45895        0.586    -0.093174    -0.062116     0.031058 
-   41500    1462.4138    298.86938   -1399.9568    4321.3892   -19.273137   -359.58656        0.585    -0.093015     -0.06201     0.031005 
-   41600    1441.7603    287.17392    281.18612    4321.3892   -28.389888   -355.38606        0.584    -0.092856    -0.061904     0.030952 
-   41700    1464.4847    279.26611   -2345.4281    4321.3892   -65.697846   -383.68963        0.583    -0.092697    -0.061798     0.030899 
-   41800    1490.5377    293.14116   -1188.9371    4321.3892   -73.947306   -407.73818        0.582    -0.092538    -0.061692     0.030846 
-   41900    1504.9642    272.10943   -2272.6273    4321.3892   -57.712739   -367.55543        0.581    -0.092379    -0.061586     0.030793 
-   42000    1489.5082    301.00925   -924.72127    4321.3892   -40.000735   -382.75076         0.58     -0.09222     -0.06148      0.03074 
-   42100    1537.3206    291.22713   -26.948296    4321.3892   -30.576313   -362.18775        0.579    -0.092061    -0.061374     0.030687 
-   42200     1572.228    305.13945     2034.458    4321.3892   -29.376596   -376.82957        0.578    -0.091902    -0.061268     0.030634 
-   42300    1546.1413    302.42616    523.51717    4321.3892   -34.255716   -378.61914        0.577    -0.091743    -0.061162     0.030581 
-   42400    1507.6177    307.96934   -804.61291    4321.3892    -58.72427   -409.39955        0.576    -0.091584    -0.061056     0.030528 
-   42500    1457.5437    283.82752    2783.0879    4321.3892   -74.943386    -398.1291        0.575    -0.091425     -0.06095     0.030475 
-   42600    1316.0107     295.2907     678.6576    4321.3892    -63.49075   -399.72925        0.574    -0.091266    -0.060844     0.030422 
-   42700    1314.0104    316.05692    4602.3768    4321.3892   -31.176502   -391.06086        0.573    -0.091107    -0.060738     0.030369 
-   42800      1391.75    306.02424   -1903.4121    4321.3892   -34.476527   -382.93697        0.572    -0.090948    -0.060632     0.030316 
-   42900    1469.1372    288.12841     -847.037    4321.3892   -46.176641   -374.25966        0.571    -0.090789    -0.060526     0.030263 
-   43000    1539.9885    296.18669   -429.87397    4321.3892   -61.856471    -399.1152         0.57     -0.09063     -0.06042      0.03021 
-   43100    1475.3732    301.19505   -163.48815    4321.3892   -57.256083   -400.21768        0.569    -0.090471    -0.060314     0.030157 
-   43200    1470.5485    312.59235    2090.8474    4321.3892   -16.005651   -371.94501        0.568    -0.090312    -0.060208     0.030104 
-   43300    1501.1273    306.62729    1244.2693    4321.3892   -15.994652   -365.14177        0.567    -0.090153    -0.060102     0.030051 
-   43400    1495.4023    317.61817     3080.198    4321.3892   -42.313993    -403.9761        0.566    -0.089994    -0.059996     0.029998 
-   43500    1399.8912    282.47464    2232.9874    4321.3892   -61.192974   -382.83821        0.565    -0.089835     -0.05989     0.029945 
-   43600    1384.1983    289.25453   -2125.1686    4321.3892   -59.466332   -388.83163        0.564    -0.089676    -0.059784     0.029892 
-   43700    1439.8422    286.66462    2134.5668    4321.3892   -51.345824   -377.76206        0.563    -0.089517    -0.059678     0.029839 
-   43800    1450.6314    305.63891   -5352.7239    4321.3892   -38.778083   -386.79976        0.562    -0.089358    -0.059572     0.029786 
-   43900     1489.778     289.9485    2336.8494    4321.3892   -40.267367   -370.42286        0.561    -0.089199    -0.059466     0.029733 
-   44000     1547.771    294.95854   -219.42772    4321.3892   -48.083707   -383.94398         0.56     -0.08904     -0.05936      0.02968 
-   44100    1529.3702    304.10834    708.78092    4321.3892   -57.205803   -403.48468        0.559    -0.088881    -0.059254     0.029627 
-   44200    1606.0472     292.8546   -1318.0548    4321.3892   -62.389551   -395.85414        0.558    -0.088722    -0.059148     0.029574 
-   44300    1452.4274    326.10348   -412.85249    4321.3892   -20.848879   -392.17294        0.557    -0.088563    -0.059042     0.029521 
-   44400    1353.4422    318.94383    3423.3413    4321.3892   -12.187511    -375.3591        0.556    -0.088404    -0.058936     0.029468 
-   44500    1325.6097    286.40913   -934.16842    4321.3892   -39.921002   -366.04632        0.555    -0.088245     -0.05883     0.029415 
-   44600    1407.6841    298.30026    1445.0806    4321.3892   -46.054601   -385.71999        0.554    -0.088086    -0.058724     0.029362 
-   44700    1404.0499    298.95503      1753.94    4321.3892   -38.443652   -378.85461        0.553    -0.087927    -0.058618     0.029309 
-   44800    1394.4863    310.71126    3910.0487    4321.3892   -17.879269   -371.67669        0.552    -0.087768    -0.058512     0.029256 
-   44900    1345.2523    341.40145   -3699.2656    4321.3892   -4.1542347   -392.89763        0.551    -0.087609    -0.058406     0.029203 
-   45000    1329.6769    282.37339   -2422.3118    4321.3892   -36.514785   -358.04474         0.55     -0.08745      -0.0583      0.02915 
-   45100    1348.8138    300.37616   -1707.3905    4321.3892   -56.983558   -399.01271        0.549    -0.087291    -0.058194     0.029097 
-   45200    1356.6558    284.73771    982.64971    4321.3892   -64.977973    -389.2001        0.548    -0.087132    -0.058088     0.029044 
-   45300    1350.2786    291.94188    4496.0099    4321.3892   -58.550138   -390.97543        0.547    -0.086973    -0.057982     0.028991 
-   45400    1277.7186    332.60405    137.57061    4321.3892   -20.346937   -399.07301        0.546    -0.086814    -0.057876     0.028938 
-   45500    1355.6798    302.64275    2594.1083    4321.3892   -20.032342   -364.64239        0.545    -0.086655     -0.05777     0.028885 
-   45600    1405.0772    305.62593   -913.84758    4321.3892   -33.945677   -381.95258        0.544    -0.086496    -0.057664     0.028832 
-   45700    1376.3439    289.65462   -1808.7219    4321.3892   -42.754543    -372.5754        0.543    -0.086337    -0.057558     0.028779 
-   45800    1274.1117    307.04603   -3202.6499    4321.3892   -43.738385   -393.36232        0.542    -0.086178    -0.057452     0.028726 
-   45900    1282.5029    288.76213   -2814.9115    4321.3892   -42.855631   -371.66025        0.541    -0.086019    -0.057346     0.028673 
-   46000    1296.9677    310.96482    873.49857    4321.3892   -40.640784   -394.72692         0.54     -0.08586     -0.05724      0.02862 
-   46100    1245.6811    295.19712    2241.1623    4321.3892   -45.344215   -381.47616        0.539    -0.085701    -0.057134     0.028567 
-   46200    1248.8037    317.01461    631.15348    4321.3892   -33.622089   -394.59694        0.538    -0.085542    -0.057028     0.028514 
-   46300    1256.8479    327.94666   -3507.6689    4321.3892   -3.4270184   -376.84986        0.537    -0.085383    -0.056922     0.028461 
-   46400    1208.4947    302.26529   -513.28174    4321.3892   -5.2832124   -349.46346        0.536    -0.085224    -0.056816     0.028408 
-   46500    1191.7738    294.68298    1897.3999    4321.3892    -47.88882   -383.43532        0.535    -0.085065     -0.05671     0.028355 
-   46600    1139.5486    282.33859    4760.1574    4321.3892   -59.558334   -381.04865        0.534    -0.084906    -0.056604     0.028302 
-   46700    1219.2082    298.86418    -1698.214    4321.3892   -58.317852   -398.62537        0.533    -0.084747    -0.056498     0.028249 
-   46800      1166.43    305.33255    3453.6861    4321.3892   -54.420686   -402.09353        0.532    -0.084588    -0.056392     0.028196 
-   46900    1257.5866    307.80606    -1283.719    4321.3892   -44.060842   -394.55019        0.531    -0.084429    -0.056286     0.028143 
-   47000    1338.0146    312.40361   -4832.6306    4321.3892   -26.144146   -381.86859         0.53     -0.08427     -0.05618      0.02809 
-   47100    1393.0878    300.13081   -988.07409    4321.3892    -32.10073   -373.85051        0.529    -0.084111    -0.056074     0.028037 
-   47200    1355.0793    282.85234   -3497.9681    4321.3892   -67.376361   -389.45168        0.528    -0.083952    -0.055968     0.027984 
-   47300    1277.7564    286.74976   -1572.8196    4321.3892   -68.734346   -395.24753        0.527    -0.083793    -0.055862     0.027931 
-   47400    1212.9573    302.78725    3708.0599    4321.3892   -54.562631   -399.33722        0.526    -0.083634    -0.055756     0.027878 
-   47500    1143.6545    304.68415    7.2210624    4321.3892   -40.439064   -387.37359        0.525    -0.083475     -0.05565     0.027825 
-   47600    1056.0748    316.24796   -1834.3081    4321.3892   -14.343662   -374.44555        0.524    -0.083316    -0.055544     0.027772 
-   47700    1005.8817    304.82739    5430.4066    4321.3892   -0.2404699    -347.3381        0.523    -0.083157    -0.055438     0.027719 
-   47800    1010.1191    309.53696   -4056.1769    4321.3892   -33.745321   -386.20559        0.522    -0.082998    -0.055332     0.027666 
-   47900    998.89719    286.60229   -847.28536    4321.3892   -55.336479   -381.68175        0.521    -0.082839    -0.055226     0.027613 
-   48000    988.35363    304.10153   -731.71033    4321.3892   -58.766971   -405.03809         0.52     -0.08268     -0.05512      0.02756 
-   48100    1026.0946    296.74192     972.4579    4321.3892    -53.38939   -391.28035        0.519    -0.082521    -0.055014     0.027507 
-   48200    1062.5241    302.58756    3914.8497    4321.3892   -19.270384   -363.81759        0.518    -0.082362    -0.054908     0.027454 
-   48300    1119.0122    328.35028    1680.1172    4321.3892    -13.01739   -386.89982        0.517    -0.082203    -0.054802     0.027401 
-   48400    1167.1975    297.41335   -1774.2786    4321.3892   -38.047608    -376.7031        0.516    -0.082044    -0.054696     0.027348 
-   48500     1212.565    286.38885    -197.1028    4321.3892   -43.207609   -369.30984        0.515    -0.081885     -0.05459     0.027295 
-   48600    1344.2619    293.72785    2715.5049    4321.3892   -39.697061   -374.15599        0.514    -0.081726    -0.054484     0.027242 
-   48700     1442.108    298.35755   -4447.8745    4321.3892   -29.957377     -369.688        0.513    -0.081567    -0.054378     0.027189 
-   48800    1416.3442     323.8559   -2253.1902    4321.3892    -11.03612   -379.80093        0.512    -0.081408    -0.054272     0.027136 
-   48900    1381.9887    306.31689    316.45629    4321.3892   -13.852066   -362.64575        0.511    -0.081249    -0.054166     0.027083 
-   49000     1281.478    285.97156    2086.6563    4321.3892   -44.447641   -370.07472         0.51     -0.08109     -0.05406      0.02703 
-   49100    1217.4382    303.65269   -2782.4948    4321.3892   -61.526066   -407.28611        0.509    -0.080931    -0.053954     0.026977 
-   49200    1169.8386    285.18287   -812.97183    4321.3892   -65.876321   -390.60534        0.508    -0.080772    -0.053848     0.026924 
-   49300    1172.9374    280.03595    2731.4381    4321.3892   -42.353353   -361.22173        0.507    -0.080613    -0.053742     0.026871 
-   49400    1217.6525    316.24028   -3075.5669    4321.3892   -6.7518297   -366.84497        0.506    -0.080454    -0.053636     0.026818 
-   49500    1189.5347     311.5571   -4698.6036    4321.3892   -22.204856    -376.9654        0.505    -0.080295     -0.05353     0.026765 
-   49600    1248.9112    301.47025   -972.39919    4321.3892   -51.094194   -394.36916        0.504    -0.080136    -0.053424     0.026712 
-   49700    1246.2237    279.64531   -92.941511    4321.3892   -63.544936   -381.96851        0.503    -0.079977    -0.053318     0.026659 
-   49800    1279.9735    291.76697     403.2215    4321.3892   -49.050187   -381.27632        0.502    -0.079818    -0.053212     0.026606 
-   49900    1299.3922    297.75434    3237.1132    4321.3892   -30.946679   -369.99045        0.501    -0.079659    -0.053106     0.026553 
-   50000    1250.4372    313.30168   -5366.5437    4321.3892   -21.297598   -378.04465          0.5      -0.0795       -0.053       0.0265 
-   50100    1222.4991    297.89422    363.82409    4321.3892   -21.509512   -360.71256        0.499    -0.079341    -0.052894     0.026447 
-   50200    1256.6053    313.12394   -867.35918    4321.3892   -27.621185   -384.16584        0.498    -0.079182    -0.052788     0.026394 
-   50300    1249.7246    299.62721   -698.63877    4321.3892   -45.101772   -386.27812        0.497    -0.079023    -0.052682     0.026341 
-   50400    1299.2712    293.02173   -2706.7426    4321.3892    -53.57158   -387.22647        0.496    -0.078864    -0.052576     0.026288 
-   50500     1291.599    300.79887   -2461.2273    4321.3892   -49.882979   -392.39346        0.495    -0.078705     -0.05247     0.026235 
-   50600    1270.1877     308.6236   -710.49562    4321.3892   -42.032294   -393.45256        0.494    -0.078546    -0.052364     0.026182 
-   50700    1299.5238    311.26558    -3110.901    4321.3892   -50.107085   -404.53569        0.493    -0.078387    -0.052258     0.026129 
-   50800    1333.8756    283.35894   -144.06066    4321.3892   -70.701603   -393.35376        0.492    -0.078228    -0.052152     0.026076 
-   50900    1306.6522     287.1069    -2389.756    4321.3892   -65.189002   -392.10886        0.491    -0.078069    -0.052046     0.026023 
-   51000    1358.0063    322.79867   -1469.7462    4321.3892   -28.710554   -396.27153         0.49     -0.07791     -0.05194      0.02597 
-   51100    1329.3825    303.87828    1071.1302    4321.3892   -31.755169   -377.77208        0.489    -0.077751    -0.051834     0.025917 
-   51200    1131.7175    302.60233    348.21877    4321.3892   -48.440632   -393.00466        0.488    -0.077592    -0.051728     0.025864 
-   51300    1053.5358    305.95894   -2878.5662    4321.3892   -60.458575   -408.84467        0.487    -0.077433    -0.051622     0.025811 
-   51400    1127.9715    289.14187   -26.525174    4321.3892   -55.683343   -384.92036        0.486    -0.077274    -0.051516     0.025758 
-   51500    1108.3966    303.27638    2740.9694    4321.3892   -7.2967835   -352.62833        0.485    -0.077115     -0.05141     0.025705 
-   51600    1116.8044    314.74326   -4271.2916    4321.3892     3.165766   -355.22276        0.484    -0.076956    -0.051304     0.025652 
-   51700    1062.5451    302.40618   -5792.8609    4321.3892   -17.340525    -361.6812        0.483    -0.076797    -0.051198     0.025599 
-   51800    1036.4548    306.05133   -3746.8501    4321.3892   -39.242135   -387.73343        0.482    -0.076638    -0.051092     0.025546 
-   51900    1006.3257    293.97918   -1300.8545    4321.3892   -53.443674   -388.18878        0.481    -0.076479    -0.050986     0.025493 
-   52000    961.74092    299.77274   -478.62367    4321.3892   -52.411494   -393.75355         0.48     -0.07632     -0.05088      0.02544 
-   52100     976.8671    311.00208    551.46574    4321.3892    -22.41077   -376.53933        0.479    -0.076161    -0.050774     0.025387 
-   52200    1048.0021    317.99782   -5505.5137    4321.3892    -2.467647   -364.56205        0.478    -0.076002    -0.050668     0.025334 
-   52300    1044.2053     293.7584    2100.8371    4321.3892    -30.81021   -365.30392        0.477    -0.075843    -0.050562     0.025281 
-   52400    1159.0882    305.09705   -1214.3691    4321.3892   -51.100561   -398.50525        0.476    -0.075684    -0.050456     0.025228 
-   52500    1306.1164    307.39233   -2811.7252    4321.3892   -56.418601   -406.43685        0.475    -0.075525     -0.05035     0.025175 
-   52600    1357.3262    281.83697   -937.73463    4321.3892   -59.417403   -380.33655        0.474    -0.075366    -0.050244     0.025122 
-   52700    1436.6584    262.92292   -4366.9499    4321.3892   -66.303388   -365.68568        0.473    -0.075207    -0.050138     0.025069 
-   52800    1451.1601    294.89131    1798.2288    4321.3892   -61.935798   -397.71952        0.472    -0.075048    -0.050032     0.025016 
-   52900    1408.5888    297.28524    583.42943    4321.3892   -43.882057   -382.39168        0.471    -0.074889    -0.049926     0.024963 
-   53000    1393.6318    299.09914    2091.0761    4321.3892   -37.599303   -378.17435         0.47     -0.07473     -0.04982      0.02491 
-   53100    1301.4401     298.3591    874.50137    4321.3892   -36.267669   -376.00006        0.469    -0.074571    -0.049714     0.024857 
-   53200    1194.2299    304.62451    443.09349    4321.3892   -41.406171   -388.27279        0.468    -0.074412    -0.049608     0.024804 
-   53300    1078.5137    289.10101   -1694.3644    4321.3892   -53.462733   -382.65322        0.467    -0.074253    -0.049502     0.024751 
-   53400    975.86977    286.54722   -3539.0069    4321.3892   -71.271015   -397.55358        0.466    -0.074094    -0.049396     0.024698 
-   53500    959.49349    303.20206   -1291.2465    4321.3892   -73.336426   -418.58335        0.465    -0.073935     -0.04929     0.024645 
-   53600     920.7777    290.37014   -2655.2311    4321.3892   -38.807134   -369.44274        0.464    -0.073776    -0.049184     0.024592 
-   53700    976.82157    293.41989   -1399.6079    4321.3892   -19.936491   -354.04476        0.463    -0.073617    -0.049078     0.024539 
-   53800    1030.7161    302.54199   -1025.0449    4321.3892   -19.704238   -364.19955        0.462    -0.073458    -0.048972     0.024486 
-   53900    1136.5003    304.06411    1396.2856    4321.3892   -32.567052   -378.79556        0.461    -0.073299    -0.048866     0.024433 
-   54000    1164.3246    284.16561   -1104.8147    4321.3892   -70.201716   -393.77241         0.46     -0.07314     -0.04876      0.02438 
-   54100    1037.2476    290.11003   -1231.7897    4321.3892   -76.349823   -406.68925        0.459    -0.072981    -0.048654     0.024327 
-   54200    971.58984    285.40123    2236.7873    4321.3892   -58.341316   -383.31897        0.458    -0.072822    -0.048548     0.024274 
-   54300    989.23769    303.25169   -1015.2054    4321.3892   -48.461113   -393.76455        0.457    -0.072663    -0.048442     0.024221 
-   54400    992.82588    292.11178   -29.747045    4321.3892   -47.710554   -380.32931        0.456    -0.072504    -0.048336     0.024168 
-   54500    1063.9186    301.45558     595.2101    4321.3892   -42.907818   -386.16607        0.455    -0.072345     -0.04823     0.024115 
-   54600    1089.3042    295.46265    -230.1276    4321.3892   -37.464118    -373.8984        0.454    -0.072186    -0.048124     0.024062 
-   54700    1049.7681     300.0955   -18.367792    4321.3892   -37.480871   -379.19044        0.453    -0.072027    -0.048018     0.024009 
-   54800    1093.5808    313.40331   -1241.4018    4321.3892   -33.638112   -390.50089        0.452    -0.071868    -0.047912     0.023956 
-   54900    1171.8903    293.09105   -213.51078    4321.3892   -23.466578   -357.20039        0.451    -0.071709    -0.047806     0.023903 
-   55000    1258.9074    315.96584   -2313.2154    4321.3892   -6.8515661   -366.63221         0.45     -0.07155      -0.0477      0.02385 
-   55100    1166.6046    327.76955   -2629.9227    4321.3892    2.1438683    -371.0773        0.449    -0.071391    -0.047594     0.023797 
-   55200    1243.1732    312.73293    2973.9064    4321.3892   -33.381814   -389.48124        0.448    -0.071232    -0.047488     0.023744 
-   55300    1281.8515    287.70856    4225.2657    4321.3892   -52.888086   -380.49303        0.447    -0.071073    -0.047382     0.023691 
-   55400    1286.1122    288.26606    2404.9151    4321.3892   -49.187083   -377.42683        0.446    -0.070914    -0.047276     0.023638 
-   55500    1311.6211    301.71346     2217.534    4321.3892   -22.761237   -366.31314        0.445    -0.070755     -0.04717     0.023585 
-   55600    1315.9703    316.38914    2939.1667    4321.3892   -11.300806   -371.56346        0.444    -0.070596    -0.047064     0.023532 
-   55700    1373.6131    311.36962    2413.2261    4321.3892   -22.316496   -376.86357        0.443    -0.070437    -0.046958     0.023479 
-   55800    1372.8802     292.8036   -1174.9872    4321.3892   -33.051895    -366.4584        0.442    -0.070278    -0.046852     0.023426 
-   55900    1429.5633    291.06415   -3287.2382    4321.3892   -34.579139   -366.00499        0.441    -0.070119    -0.046746     0.023373 
-   56000    1533.7753    290.31222     1227.434    4321.3892   -24.607964   -355.17761         0.44     -0.06996     -0.04664      0.02332 
-   56100    1462.8897     310.5112    1645.9946    4321.3892     9.107986   -344.46163        0.439    -0.069801    -0.046534     0.023267 
-   56200    1386.0847    333.78892    -45.48547    4321.3892    18.064951   -362.01029        0.438    -0.069642    -0.046428     0.023214 
-   56300    1267.4321    286.27138    315.25205    4321.3892   -33.687568   -359.65604        0.437    -0.069483    -0.046322     0.023161 
-   56400    1174.0457    301.97618   -5505.7516    4321.3892   -40.605386   -384.45643        0.436    -0.069324    -0.046216     0.023108 
-   56500    1215.1103    298.66854    156.87361    4321.3892   -41.183298   -381.26804        0.435    -0.069165     -0.04611     0.023055 
-   56600    1202.0416     288.1277   -801.36587    4321.3892   -30.594053   -358.67626        0.434    -0.069006    -0.046004     0.023002 
-   56700    1180.2928    321.74006    3107.0494    4321.3892   -20.240886   -386.59646        0.433    -0.068847    -0.045898     0.022949 
-   56800    1168.2743     322.9639   -59.806772    4321.3892   -18.261563   -386.01069        0.432    -0.068688    -0.045792     0.022896 
-   56900    1159.4937     322.3539    1256.1844    4321.3892   -36.188797   -403.24334        0.431    -0.068529    -0.045686     0.022843 
-   57000    1228.6951    297.61961    1812.3157    4321.3892   -64.184307   -403.07466         0.43     -0.06837     -0.04558      0.02279 
-   57100    1203.0735    279.10586    995.36336    4321.3892   -68.686262   -386.49557        0.429    -0.068211    -0.045474     0.022737 
-   57200    1238.9818    282.50373   -1393.7233    4321.3892   -48.472935    -370.1513        0.428    -0.068052    -0.045368     0.022684 
-   57300    1264.1224    311.34512    922.11223    4321.3892   -16.574847   -371.09402        0.427    -0.067893    -0.045262     0.022631 
-   57400    1354.7339    314.71385   -3324.0067    4321.3892   -25.384992   -383.74004        0.426    -0.067734    -0.045156     0.022578 
-   57500     1342.123    308.00176   -6451.4559    4321.3892   -48.885913   -399.59811        0.425    -0.067575     -0.04505     0.022525 
-   57600    1377.7331    296.16099    1792.0652    4321.3892   -63.371577   -400.60105        0.424    -0.067416    -0.044944     0.022472 
-   57700    1337.6742    285.27516   -230.31536    4321.3892   -53.529597    -378.3637        0.423    -0.067257    -0.044838     0.022419 
-   57800    1253.2986    298.75507    1656.4358    4321.3892   -18.305705   -358.48898        0.422    -0.067098    -0.044732     0.022366 
-   57900    1363.8913    304.02425    517.08144    4321.3892   -12.005002   -358.18812        0.421    -0.066939    -0.044626     0.022313 
-   58000     1343.902    306.10452   -576.15301    4321.3892   -13.661248   -362.21311         0.42     -0.06678     -0.04452      0.02226 
-   58100    1356.9679    290.95889    1579.9655    4321.3892   -28.943896    -360.2499        0.419    -0.066621    -0.044414     0.022207 
-   58200     1331.166    281.14147    1499.0197    4321.3892   -56.025293   -376.15249        0.418    -0.066462    -0.044308     0.022154 
-   58300    1344.5479    290.14369   -3706.6253    4321.3892   -60.432008   -390.80976        0.417    -0.066303    -0.044202     0.022101 
-   58400    1299.2342    303.49285   -3147.7247    4321.3892    -43.42251   -389.00054        0.416    -0.066144    -0.044096     0.022048 
-   58500    1339.0077    301.63037    3582.7238    4321.3892   -34.519612    -377.9769        0.415    -0.065985     -0.04399     0.021995 
-   58600    1250.6207    310.76023    1442.2171    4321.3892   -32.764392   -386.61757        0.414    -0.065826    -0.043884     0.021942 
-   58700    1352.9697    324.47857    321.08163    4321.3892   -36.295491   -405.76932        0.413    -0.065667    -0.043778     0.021889 
-   58800    1320.3383    298.11425    892.48367    4321.3892   -61.085735   -400.53932        0.412    -0.065508    -0.043672     0.021836 
-   58900    1212.8093     285.8841   -4312.7241    4321.3892   -77.686801   -403.21428        0.411    -0.065349    -0.043566     0.021783 
-   59000    1208.6524    281.10058   -1579.3451    4321.3892   -62.300094   -382.38074         0.41     -0.06519     -0.04346      0.02173 
-   59100    1233.7387    311.04415    799.64937    4321.3892   -45.918749   -400.09521        0.409    -0.065031    -0.043354     0.021677 
-   59200    1197.9142    302.19086   -542.97355    4321.3892   -47.741089   -391.83659        0.408    -0.064872    -0.043248     0.021624 
-   59300    1030.0448    312.71323    3170.5168    4321.3892   -49.427435   -405.50443        0.407    -0.064713    -0.043142     0.021571 
-   59400    1094.0101    288.51443   -135.30127    4321.3892   -66.527983   -395.05055        0.406    -0.064554    -0.043036     0.021518 
-   59500    1140.5323    290.07266   -136.97122    4321.3892   -78.896083   -409.19296        0.405    -0.064395     -0.04293     0.021465 
-   59600    1151.8046    298.66285   -1362.6887    4321.3892   -70.445126   -410.52339        0.404    -0.064236    -0.042824     0.021412 
-   59700    1169.1076    302.26559   -2532.3752    4321.3892    -37.29226   -381.47285        0.403    -0.064077    -0.042718     0.021359 
-   59800    1225.9556    299.94443    2046.6484    4321.3892   -26.879028   -368.41659        0.402    -0.063918    -0.042612     0.021306 
-   59900    1203.7598    308.43157   -1718.7106    4321.3892   -29.490568   -380.69217        0.401    -0.063759    -0.042506     0.021253 
-   60000    1339.7778    290.59665    5174.5919    4321.3892    -63.25666   -394.15019          0.4      -0.0636      -0.0424       0.0212 
-   60100    1283.0518      301.006    1072.1125    4321.3892   -76.746632   -419.49296        0.399    -0.063441    -0.042294     0.021147 
-   60200    1266.5788    296.75054    3073.0908    4321.3892   -53.431298   -391.33207        0.398    -0.063282    -0.042188     0.021094 
-   60300    1236.2954     301.3409    2231.5956    4321.3892   -35.158252   -378.28592        0.397    -0.063123    -0.042082     0.021041 
-   60400    1240.1428    298.50171   -2606.4943    4321.3892   -23.187386   -363.08216        0.396    -0.062964    -0.041976     0.020988 
-   60500    1287.4695    298.98638    -4083.109    4321.3892   -19.351805   -359.79845        0.395    -0.062805     -0.04187     0.020935 
-   60600    1256.0799    309.03794    1689.4142    4321.3892   -18.136379   -370.02844        0.394    -0.062646    -0.041764     0.020882 
-   60700    1473.4736    291.31528   -4399.5982    4321.3892   -46.285818   -377.99763        0.393    -0.062487    -0.041658     0.020829 
-   60800    1469.5993    298.09086   -2114.5744    4321.3892   -64.728256   -404.15521        0.392    -0.062328    -0.041552     0.020776 
-   60900    1351.8647    301.82531    1195.9996    4321.3892    -60.54867   -404.22792        0.391    -0.062169    -0.041446     0.020723 
-   61000    1454.3885    326.14951    3230.5616    4321.3892   -29.264127   -400.64061         0.39     -0.06201     -0.04134      0.02067 
-   61100    1413.7299    309.83625    1071.8759    4321.3892   -11.491654   -364.29273        0.389    -0.061851    -0.041234     0.020617 
-   61200    1511.3269    304.03823   -3614.7636    4321.3892     -22.0964   -368.29544        0.388    -0.061692    -0.041128     0.020564 
-   61300    1505.6042    286.81143    2304.6895    4321.3892    -32.03402   -358.61743        0.387    -0.061533    -0.041022     0.020511 
-   61400    1437.6293    296.36687    439.05049    4321.3892    -31.30087   -368.76476        0.386    -0.061374    -0.040916     0.020458 
-   61500    1476.4714    307.37412   -774.59957    4321.3892   -30.968356   -380.96588        0.385    -0.061215     -0.04081     0.020405 
-   61600    1408.3734    302.08828   -3991.1109    4321.3892   -38.471612    -382.4503        0.384    -0.061056    -0.040704     0.020352 
-   61700    1330.1859    290.32821   -146.36699    4321.3892   -53.518431    -384.1063        0.383    -0.060897    -0.040598     0.020299 
-   61800    1339.6471    295.62675    2477.6716    4321.3892   -66.939615   -403.56076        0.382    -0.060738    -0.040492     0.020246 
-   61900    1217.6828    312.21405   -750.60541    4321.3892   -64.480611   -419.98921        0.381    -0.060579    -0.040386     0.020193 
-   62000    1130.7924    307.03705    3799.9385    4321.3892   -31.850693    -381.4644         0.38     -0.06042     -0.04028      0.02014 
-   62100    1041.1524    328.20676   -985.34613    4321.3892   -23.464869   -397.18387        0.379    -0.060261    -0.040174     0.020087 
-   62200    1005.0515    293.19207   -4354.0646    4321.3892   -50.010544    -383.8594        0.378    -0.060102    -0.040068     0.020034 
-   62300    967.82595    290.45302   -1737.2372    4321.3892   -55.010015      -385.74        0.377    -0.059943    -0.039962     0.019981 
-   62400    919.83548    308.17944   -5219.4122    4321.3892   -55.897546   -406.81205        0.376    -0.059784    -0.039856     0.019928 
-   62500    951.69223    296.62641    866.66483    4321.3892   -48.347298   -386.10672        0.375    -0.059625     -0.03975     0.019875 
-   62600    1016.6086    321.30644   -1899.0223    4321.3892   -28.815916   -394.67774        0.374    -0.059466    -0.039644     0.019822 
-   62700    993.59351    321.99269    2077.3824    4321.3892   -26.948954   -393.59219        0.373    -0.059307    -0.039538     0.019769 
-   62800    985.59549    290.97037    1.4073628    4321.3892   -50.859647   -382.17872        0.372    -0.059148    -0.039432     0.019716 
-   62900    986.24975    292.19861      934.748    4321.3892   -74.569072    -407.2867        0.371    -0.058989    -0.039326     0.019663 
-   63000    987.01579    276.65806   -2749.3119    4321.3892   -74.814027    -389.8361         0.37     -0.05883     -0.03922      0.01961 
-   63100    1005.3032    310.06478    4702.1263    4321.3892   -52.483074   -405.54436        0.369    -0.058671    -0.039114     0.019557 
-   63200     987.1861    307.68141    2988.1799    4321.3892   -46.558649   -396.90607        0.368    -0.058512    -0.039008     0.019504 
-   63300    994.75393    308.01069   -578.77914    4321.3892   -44.582813   -395.30518        0.367    -0.058353    -0.038902     0.019451 
-   63400    996.16877    298.88035    1524.9191    4321.3892   -38.913971    -379.2399        0.366    -0.058194    -0.038796     0.019398 
-   63500    1042.0782    292.91131   -5971.8817    4321.3892    -41.66094    -375.1901        0.365    -0.058035     -0.03869     0.019345 
-   63600    1068.8065    306.53129    1976.6532    4321.3892   -41.913961   -390.95178        0.364    -0.057876    -0.038584     0.019292 
-   63700    1044.9852    284.76418    2643.7779    4321.3892   -39.143076   -363.39535        0.363    -0.057717    -0.038478     0.019239 
-   63800    1062.3969    298.75507   -999.27365    4321.3892   -27.592504   -367.77578        0.362    -0.057558    -0.038372     0.019186 
-   63900    1138.9378    306.26797   -1413.4629    4321.3892   -9.3266769   -358.06465        0.361    -0.057399    -0.038266     0.019133 
-   64000    1272.4945    303.78125   -335.35405    4321.3892   -4.3329417   -350.23937         0.36     -0.05724     -0.03816      0.01908 
-   64100    1312.2702    294.15493    3034.6205    4321.3892   -37.694767   -372.63999        0.359    -0.057081    -0.038054     0.019027 
-   64200    1346.6679    307.72819    475.55162    4321.3892   -57.723648   -408.12433        0.358    -0.056922    -0.037948     0.018974 
-   64300     1314.551    290.12066    94.479663    4321.3892   -50.744391   -381.09592        0.357    -0.056763    -0.037842     0.018921 
-   64400    1427.8314    311.02065    495.21527    4321.3892   -28.799889    -382.9496        0.356    -0.056604    -0.037736     0.018868 
-   64500    1509.8776    302.24828   -4630.5057    4321.3892   -7.6322884   -351.79317        0.355    -0.056445     -0.03763     0.018815 
-   64600     1499.974     321.9148    -2187.762    4321.3892   -7.6294882   -374.18403        0.354    -0.056286    -0.037524     0.018762 
-   64700    1325.7415    320.12492   -2393.8425    4321.3892   -22.184668   -386.70113        0.353    -0.056127    -0.037418     0.018709 
-   64800    1270.9779    284.27719    1149.2395    4321.3892   -44.872694   -368.57044        0.352    -0.055968    -0.037312     0.018656 
-   64900    1361.9604    303.11849   -96.173687    4321.3892   -49.807926   -394.95969        0.351    -0.055809    -0.037206     0.018603 
-   65000    1351.7059    317.13352     3621.778    4321.3892   -37.987561   -399.09781         0.35     -0.05565      -0.0371      0.01855 
-   65100     1207.153    308.42341     1285.612    4321.3892   -6.8280691   -358.02038        0.349    -0.055491    -0.036994     0.018497 
-   65200     1103.705    327.67908   -1180.2547    4321.3892    10.467809   -362.65034        0.348    -0.055332    -0.036888     0.018444 
-   65300    1117.9855     283.3309   -5897.7557    4321.3892   -16.347315   -338.96755        0.347    -0.055173    -0.036782     0.018391 
-   65400    1072.0561    297.06415   -3527.5453    4321.3892   -30.100726   -368.35859        0.346    -0.055014    -0.036676     0.018338 
-   65500    1091.1828    289.19574   -263.91647    4321.3892   -36.726619   -366.02497        0.345    -0.054855     -0.03657     0.018285 
-   65600    1056.4773    277.59113    17.826477    4321.3892   -45.444837   -361.52938        0.344    -0.054696    -0.036464     0.018232 
-   65700    1115.3443    295.31791   -325.41511    4321.3892   -45.376366   -381.64584        0.343    -0.054537    -0.036358     0.018179 
-   65800    1102.5791    321.60566    -2693.295    4321.3892   -20.885923   -387.08846        0.342    -0.054378    -0.036252     0.018126 
-   65900    1130.3094    312.08818    1898.3697    4321.3892   -9.3230928   -364.68837        0.341    -0.054219    -0.036146     0.018073 
-   66000    1172.9861    296.70849   -1219.5567    4321.3892   -29.047043   -366.89993         0.34     -0.05406     -0.03604      0.01802 
-   66100     1235.307    275.35421   -2216.7691    4321.3892   -59.969798   -373.50722        0.339    -0.053901    -0.035934     0.017967 
-   66200    1220.9078     280.3656   -2351.0601    4321.3892   -56.667746   -375.91149        0.338    -0.053742    -0.035828     0.017914 
-   66300    1221.7806    294.51732   -237.93786    4321.3892   -38.485349   -373.84322        0.337    -0.053583    -0.035722     0.017861 
-   66400      1200.05    302.11643    -4952.776    4321.3892   -25.358943   -369.36968        0.336    -0.053424    -0.035616     0.017808 
-   66500    1227.2101    298.99218    2712.3452    4321.3892    -29.65904    -370.1123        0.335    -0.053265     -0.03551     0.017755 
-   66600    1110.8849    301.20021   -1043.8099    4321.3892   -31.942166   -374.90964        0.334    -0.053106    -0.035404     0.017702 
-   66700     1068.631    292.78878   -2889.2863    4321.3892   -42.627291   -376.01692        0.333    -0.052947    -0.035298     0.017649 
-   66800    1049.0076    296.92779    1599.3389    4321.3892   -69.991488   -408.09409        0.332    -0.052788    -0.035192     0.017596 
-   66900    1006.4394    291.08935   -2025.7368    4321.3892   -80.016068   -411.47061        0.331    -0.052629    -0.035086     0.017543 
-   67000    933.71361    291.51597   -868.29184    4321.3892   -52.619086   -384.55941         0.33     -0.05247     -0.03498      0.01749 
-   67100    1000.5391    296.09921    -971.3371    4321.3892   -27.959885     -365.119        0.329    -0.052311    -0.034874     0.017437 
-   67200    959.41972    305.39301   -3331.8394    4321.3892   -20.377927   -368.11961        0.328    -0.052152    -0.034768     0.017384 
-   67300    997.11165    308.79236   -1666.5021    4321.3892   -23.447852   -375.06027        0.327    -0.051993    -0.034662     0.017331 
-   67400    1037.7486    288.90783   -2654.1538    4321.3892    -59.15486   -388.12538        0.326    -0.051834    -0.034556     0.017278 
-   67500    1145.6959    292.91423    848.08306    4321.3892   -65.461721    -398.9942        0.325    -0.051675     -0.03445     0.017225 
-   67600    1151.0835    300.89088   -697.10917    4321.3892   -55.618792   -398.23404        0.324    -0.051516    -0.034344     0.017172 
-   67700    1206.6204    302.03496    191.78527    4321.3892   -53.170774   -397.08875        0.323    -0.051357    -0.034238     0.017119 
-   67800    1250.8289    295.73462   -1082.9189    4321.3892    -46.30854   -383.05251        0.322    -0.051198    -0.034132     0.017066 
-   67900    1352.1469    310.33009   -445.87595    4321.3892   -34.347802   -387.71119        0.321    -0.051039    -0.034026     0.017013 
-   68000    1381.7609    316.27373    2347.8519    4321.3892   -35.405925   -395.53716         0.32     -0.05088     -0.03392      0.01696 
-   68100    1409.5061    299.59842    1879.3193    4321.3892   -55.171086   -396.31465        0.319    -0.050721    -0.033814     0.016907 
-   68200    1463.8801    287.18607   -1648.6939    4321.3892   -70.439895    -397.4499        0.318    -0.050562    -0.033708     0.016854 
-   68300    1510.7021    302.46588   -204.86032    4321.3892   -71.941199   -416.34986        0.317    -0.050403    -0.033602     0.016801 
-   68400    1516.7614     310.8348   -2887.9555    4321.3892   -39.832406   -393.77049        0.316    -0.050244    -0.033496     0.016748 
-   68500    1576.2085    306.94666    1623.4611    4321.3892    -21.39458   -370.90537        0.315    -0.050085     -0.03339     0.016695 
-   68600    1543.1116    311.15402   -2393.6751    4321.3892   -36.003281   -390.30486        0.314    -0.049926    -0.033284     0.016642 
-   68700    1493.9099    302.07351    1304.4017    4321.3892   -60.851097   -404.81297        0.313    -0.049767    -0.033178     0.016589 
-   68800    1486.6602    310.17555    2097.0392    4321.3892   -65.380752   -418.56817        0.312    -0.049608    -0.033072     0.016536 
-   68900     1441.925    292.88451    5623.1811    4321.3892   -57.875297   -391.37393        0.311    -0.049449    -0.032966     0.016483 
-   69000    1439.2227    312.23729    1894.2636    4321.3892   -44.357668   -399.89272         0.31     -0.04929     -0.03286      0.01643 
-   69100    1500.8841    294.38941    -4367.628    4321.3892   -46.824353   -382.03658        0.309    -0.049131    -0.032754     0.016377 
-   69200    1498.3127    270.89942   -345.10967    4321.3892   -81.614725   -390.07962        0.308    -0.048972    -0.032648     0.016324 
-   69300    1441.8206    269.87071   -1462.4696    4321.3892   -89.402164    -396.6957        0.307    -0.048813    -0.032542     0.016271 
-   69400    1285.3472    301.87632   -1571.9996    4321.3892   -63.142569    -406.8799        0.306    -0.048654    -0.032436     0.016218 
-   69500    1272.3045    294.83136    1544.4043    4321.3892   -47.557344    -383.2728        0.305    -0.048495     -0.03233     0.016165 
-   69600    1178.5881     309.0537   -1923.9922    4321.3892    -41.98845   -393.89845        0.304    -0.048336    -0.032224     0.016112 
-   69700    1241.3437     291.7546   -1370.2813    4321.3892   -45.335699   -377.54775        0.303    -0.048177    -0.032118     0.016059 
-   69800    1263.2181    295.75641   -3052.8262    4321.3892   -60.446519    -397.2153        0.302    -0.048018    -0.032012     0.016006 
-   69900     1258.607    268.71892    4143.7634    4321.3892   -76.880663   -382.86268        0.301    -0.047859    -0.031906     0.015953 
-   70000    1410.8732    296.48862   -3956.9512    4321.3892   -57.027265    -394.6298          0.3      -0.0477      -0.0318       0.0159 
-   70100    1488.4151    295.96618    1425.6729    4321.3892   -27.739662   -364.74731        0.299    -0.047541    -0.031694     0.015847 
-   70200    1647.6924    292.29923    2227.3415    4321.3892    -29.02516   -361.85736        0.298    -0.047382    -0.031588     0.015794 
-   70300    1624.1748    305.77145   -1136.1434    4321.3892   -35.330855   -383.50346        0.297    -0.047223    -0.031482     0.015741 
-   70400    1542.9265    304.46558    3578.5597    4321.3892   -45.863597   -392.54925        0.296    -0.047064    -0.031376     0.015688 
-   70500    1498.2656    281.94941   -3427.8485    4321.3892   -73.341443   -394.38862        0.295    -0.046905     -0.03127     0.015635 
-   70600    1515.2725    282.52393    853.88912    4321.3892   -77.869347   -399.57071        0.294    -0.046746    -0.031164     0.015582 
-   70700    1586.1705    298.71664   -1204.9247    4321.3892   -45.904617   -386.04413        0.293    -0.046587    -0.031058     0.015529 
-   70800    1514.8218     316.1466    1475.6179    4321.3892   -32.624056   -392.61053        0.292    -0.046428    -0.030952     0.015476 
-   70900    1477.7097    308.50249    1384.3425    4321.3892   -29.957766   -381.24013        0.291    -0.046269    -0.030846     0.015423 
-   71000    1449.0568    294.92703    1642.7682    4321.3892   -46.013937   -381.83833         0.29     -0.04611     -0.03074      0.01537 
-   71100    1493.6782    285.02046   -2167.4471    4321.3892   -75.892348   -400.43643        0.289    -0.045951    -0.030634     0.015317 
-   71200    1544.1097    281.81433   -1217.0994    4321.3892   -85.822154   -406.71552        0.288    -0.045792    -0.030528     0.015264 
-   71300    1469.7208     286.5228     -1539.78    4321.3892   -41.892594   -368.14735        0.287    -0.045633    -0.030422     0.015211 
-   71400    1449.0855    321.61648   -2821.8343    4321.3892   -20.858102   -387.07296        0.286    -0.045474    -0.030316     0.015158 
-   71500    1443.9666    299.67901    870.35935    4321.3892   -22.276837   -363.51216        0.285    -0.045315     -0.03021     0.015105 
-   71600    1603.1264    304.98141   -1015.4745    4321.3892   -35.736247   -383.00926        0.284    -0.045156    -0.030104     0.015052 
-   71700     1537.898    283.01011   -1297.8055    4321.3892   -40.661699   -362.91666        0.283    -0.044997    -0.029998     0.014999 
-   71800    1576.5932    287.64494    979.97727    4321.3892   -38.500366   -366.03287        0.282    -0.044838    -0.029892     0.014946 
-   71900    1573.5724    321.58522     162.3226    4321.3892   -11.438465   -377.61772        0.281    -0.044679    -0.029786     0.014893 
-   72000    1542.4963    321.47604    1342.1483    4321.3892    1.2852737   -364.76967         0.28     -0.04452     -0.02968      0.01484 
-   72100     1546.417    321.54386    3549.0109    4321.3892   -30.268448   -396.40061        0.279    -0.044361    -0.029574     0.014787 
-   72200    1619.1789    282.87694   -953.91106    4321.3892   -48.565885   -370.66921        0.278    -0.044202    -0.029468     0.014734 
-   72300    1547.0743    292.03166   -2872.5111    4321.3892   -42.941711   -375.46924        0.277    -0.044043    -0.029362     0.014681 
-   72400    1521.6066       295.43   -3683.3134    4321.3892   -41.598728   -377.99584        0.276    -0.043884    -0.029256     0.014628 
-   72500    1458.9527    299.95101    975.47477    4321.3892    -65.59785    -407.1429        0.275    -0.043725     -0.02915     0.014575 
-   72600    1370.0501    286.66416    424.17432    4321.3892   -85.627498   -412.04322        0.274    -0.043566    -0.029044     0.014522 
-   72700     1431.744    303.16582    714.70899    4321.3892    -61.83441   -407.04006        0.273    -0.043407    -0.028938     0.014469 
-   72800    1375.3155    322.76311    329.69981    4321.3892    -41.86712   -409.38761        0.272    -0.043248    -0.028832     0.014416 
-   72900    1192.3719    296.98785     6083.297    4321.3892   -44.126405    -382.2974        0.271    -0.043089    -0.028726     0.014363 
-   73000    1097.7242     294.0648   -1766.0181    4321.3892   -51.869743   -386.71235         0.27     -0.04293     -0.02862      0.01431 
-   73100     1076.688    296.68955   -1472.1064    4321.3892    -60.45223   -398.28355        0.269    -0.042771    -0.028514     0.014257 
-   73200    1093.8799    310.19016   -2587.2684    4321.3892   -53.737775   -406.94183        0.268    -0.042612    -0.028408     0.014204 
-   73300     1115.362    312.39904    592.03933    4321.3892   -27.062516   -382.78176        0.267    -0.042453    -0.028302     0.014151 
-   73400    1113.7177    297.08897    3291.3976    4321.3892   -25.709994   -363.99612        0.266    -0.042294    -0.028196     0.014098 
-   73500    1113.2105    294.62582   -3259.6857    4321.3892   -49.445516   -384.92693        0.265    -0.042135     -0.02809     0.014045 
-   73600     1179.918    272.47315    3069.2226    4321.3892   -74.441257    -384.6981        0.264    -0.041976    -0.027984     0.013992 
-   73700    1256.3957    298.29539    2617.7644    4321.3892   -69.195573   -408.85542        0.263    -0.041817    -0.027878     0.013939 
-   73800    1268.3719    295.03664    2607.2444    4321.3892   -44.831698    -380.7809        0.262    -0.041658    -0.027772     0.013886 
-   73900    1463.6979    305.48994   -3625.3868    4321.3892    -40.92813   -388.78018        0.261    -0.041499    -0.027666     0.013833 
-   74000    1465.1193    291.28264    694.64704    4321.3892   -38.157024   -369.83167         0.26     -0.04134     -0.02756      0.01378 
-   74100    1438.2529    296.94609   -731.80093    4321.3892    -45.52034   -383.64377        0.259    -0.041181    -0.027454     0.013727 
-   74200    1516.0104     289.1068    675.96434    4321.3892   -61.598049   -390.79513        0.258    -0.041022    -0.027348     0.013674 
-   74300    1587.1253    277.45284    1637.2241    4321.3892   -78.649351   -394.57642        0.257    -0.040863    -0.027242     0.013621 
-   74400    1753.5361    291.40801   -3090.4182    4321.3892   -67.755875   -399.57327        0.256    -0.040704    -0.027136     0.013568 
-   74500    1677.3722    299.28686   -3313.9786    4321.3892   -30.950068   -371.73887        0.255    -0.040545     -0.02703     0.013515 
-   74600    1434.1064    302.44799   -18.380358    4321.3892   -25.175239   -369.56352        0.254    -0.040386    -0.026924     0.013462 
-   74700     1342.371    297.85134    3771.5147    4321.3892   -33.006212   -372.16043        0.253    -0.040227    -0.026818     0.013409 
-   74800    1178.0811    292.49458    3304.0509    4321.3892   -59.979905   -393.03454        0.252    -0.040068    -0.026712     0.013356 
-   74900    1151.9332    286.17072    2980.6397    4321.3892   -76.124824   -401.97868        0.251    -0.039909    -0.026606     0.013303 
-   75000     1065.945    292.09232    295.41005    4321.3892   -85.069873   -417.66647         0.25     -0.03975      -0.0265      0.01325 
-   75100    1107.4713    284.28788   -2018.5999    4321.3892   -68.485866   -392.19579        0.249    -0.039591    -0.026394     0.013197 
-   75200    1149.9675    306.53166   -2535.3153    4321.3892   -35.049613   -384.08785        0.248    -0.039432    -0.026288     0.013144 
-   75300    1223.1391    296.17638   -365.77175    4321.3892    -19.56728   -356.81427        0.247    -0.039273    -0.026182     0.013091 
-   75400    1229.8157    313.04566    15.836397    4321.3892   -22.673741   -379.12927        0.246    -0.039114    -0.026076     0.013038 
-   75500    1378.2162    289.14986    732.83787    4321.3892   -50.618223   -379.86433        0.245    -0.038955     -0.02597     0.012985 
-   75600    1546.6441    282.64988   -369.02769    4321.3892   -65.458345   -387.30312        0.244    -0.038796    -0.025864     0.012932 
-   75700    1595.9789    297.09886    97.783003    4321.3892   -51.223044   -389.52044        0.243    -0.038637    -0.025758     0.012879 
-   75800    1473.0955    313.69905    1254.6965    4321.3892   -4.4949341   -361.69446        0.242    -0.038478    -0.025652     0.012826 
-   75900    1406.5425    319.65001   -2634.7423    4321.3892   -1.4417459   -365.41745        0.241    -0.038319    -0.025546     0.012773 
-   76000    1233.2098    292.68683   -6206.3357    4321.3892   -19.182302   -352.45585         0.24     -0.03816     -0.02544      0.01272 
-   76100     1235.824    292.54243     1408.022    4321.3892   -31.656051   -364.76518        0.239    -0.038001    -0.025334     0.012667 
-   76200    1254.3835    291.55594    1303.0381    4321.3892   -45.457237   -377.44308        0.238    -0.037842    -0.025228     0.012614 
-   76300    1218.6554    312.57231    3146.9596    4321.3892    -35.14061   -391.05715        0.237    -0.037683    -0.025122     0.012561 
-   76400    1262.9973    307.49295    1169.1755    4321.3892   -1.6615175   -351.79434        0.236    -0.037524    -0.025016     0.012508 
-   76500    1329.3691    305.22345   -1550.3909    4321.3892   -6.1477563   -353.69638        0.235    -0.037365     -0.02491     0.012455 
-   76600    1442.8477    288.94065    2353.5909    4321.3892   -28.021742   -357.02962        0.234    -0.037206    -0.024804     0.012402 
-   76700    1383.4872    277.31061   -627.84895    4321.3892   -39.947239   -355.71236        0.233    -0.037047    -0.024698     0.012349 
-   76800    1358.7224    308.65216     3610.739    4321.3892   -19.894917    -371.3477        0.232    -0.036888    -0.024592     0.012296 
-   76900     1157.235    328.57162   -2543.7663    4321.3892    20.509834   -353.62462        0.231    -0.036729    -0.024486     0.012243 
-   77000    1071.8099    311.71845   -438.57014    4321.3892   -9.8617544   -364.80603         0.23     -0.03657     -0.02438      0.01219 
-   77100    1083.9681    294.79174    3619.1427    4321.3892   -37.407732   -373.07808        0.229    -0.036411    -0.024274     0.012137 
-   77200    1120.8816    299.05605   -3701.5343    4321.3892   -49.201955   -389.72794        0.228    -0.036252    -0.024168     0.012084 
-   77300    1126.4406    280.40556    1886.9032    4321.3892   -59.967853    -379.2571        0.227    -0.036093    -0.024062     0.012031 
-   77400    1157.2003    278.05908   -3071.5018    4321.3892   -59.980944   -376.59832        0.226    -0.035934    -0.023956     0.011978 
-   77500    1255.5051    298.62758    4646.0579    4321.3892   -19.275305   -359.31341        0.225    -0.035775     -0.02385     0.011925 
-   77600    1222.8547    317.47826   -909.33495    4321.3892   -9.6769131   -371.17971        0.224    -0.035616    -0.023744     0.011872 
-   77700    1189.3826     303.6746   -1329.6459    4321.3892   -22.834184   -368.61917        0.223    -0.035457    -0.023638     0.011819 
-   77800    1268.2606    297.80569    1895.5125    4321.3892   -45.705099   -384.80733        0.222    -0.035298    -0.023532     0.011766 
-   77900    1399.7798    282.86783   -1780.6558    4321.3892   -54.197027   -376.28998        0.221    -0.035139    -0.023426     0.011713 
-   78000    1533.4754     316.1688    6048.6481    4321.3892   -19.033456   -379.04521         0.22     -0.03498     -0.02332      0.01166 
-   78100    1586.7205    327.72863   -1861.5675    4321.3892   -6.0317701   -379.20634        0.219    -0.034821    -0.023214     0.011607 
-   78200    1660.5687    317.41389    1565.6924    4321.3892   -33.708357   -395.13785        0.218    -0.034662    -0.023108     0.011554 
-   78300    1465.9171     288.3383   -2174.3094    4321.3892   -54.747338   -383.06935        0.217    -0.034503    -0.023002     0.011501 
-   78400    1493.0227    289.59551   -3186.0506    4321.3892    -45.05081   -374.80436        0.216    -0.034344    -0.022896     0.011448 
-   78500    1246.8585    324.91904    3468.4138    4321.3892   -27.702019    -397.6774        0.215    -0.034185     -0.02279     0.011395 
-   78600    1049.0412    321.59024    -1450.249    4321.3892   -29.611667   -395.79664        0.214    -0.034026    -0.022684     0.011342 
-   78700    1054.8263    303.80137    1640.1282    4321.3892   -74.214364    -420.1437        0.213    -0.033867    -0.022578     0.011289 
-   78800    1022.3183    265.79541    959.40155    4321.3892    -79.62816   -382.28127        0.212    -0.033708    -0.022472     0.011236 
-   78900    1014.2998    288.59556   -2675.1901    4321.3892    -56.51364   -385.12859        0.211    -0.033549    -0.022366     0.011183 
-   79000    920.78868    283.67264    300.13449    4321.3892   -39.391387   -362.40076         0.21     -0.03339     -0.02226      0.01113 
-   79100    909.09246    292.16901   -4130.8787    4321.3892   -30.549585    -363.2335        0.209    -0.033231    -0.022154     0.011077 
-   79200    961.84005    308.03944   -207.53964    4321.3892   -15.889616   -366.64472        0.208    -0.033072    -0.022048     0.011024 
-   79300    1095.2669    324.41484   -2054.4102    4321.3892    11.177762   -358.22351        0.207    -0.032913    -0.021942     0.010971 
-   79400    1208.1187    327.28794    3420.3663    4321.3892   -1.6309289   -374.30371        0.206    -0.032754    -0.021836     0.010918 
-   79500     1200.719    293.72582    572.91398    4321.3892    -37.35439   -371.81101        0.205    -0.032595     -0.02173     0.010865 
-   79600    1372.7816    281.72767    -649.1602    4321.3892   -54.459048   -375.25374        0.204    -0.032436    -0.021624     0.010812 
-   79700    1256.0094    274.07281    1489.0751    4321.3892    -62.53848   -374.61681        0.203    -0.032277    -0.021518     0.010759 
-   79800    1181.8019    307.53163    -3364.599    4321.3892   -45.640224   -395.81709        0.202    -0.032118    -0.021412     0.010706 
-   79900    1192.0064    309.17794    4906.0274    4321.3892   -12.846247   -364.89772        0.201    -0.031959    -0.021306     0.010653 
-   80000    1174.1659    302.26995    1280.3928    4321.3892   -5.1589525    -349.3445          0.2      -0.0318      -0.0212       0.0106 
-   80100    1203.8862    313.94787   -301.77535    4321.3892   -13.687319   -371.17016        0.199    -0.031641    -0.021094     0.010547 
-   80200    1299.7813    307.14057   -2105.4577    4321.3892   -26.789437   -376.52102        0.198    -0.031482    -0.020988     0.010494 
-   80300    1302.7846    291.82399   -1119.5507    4321.3892    -37.36617   -369.65722        0.197    -0.031323    -0.020882     0.010441 
-   80400      1299.29    300.36528   -2252.1836    4321.3892   -52.128162   -394.14493        0.196    -0.031164    -0.020776     0.010388 
-   80500    1280.6377    272.89763   -2299.1563    4321.3892   -67.429921   -378.17011        0.195    -0.031005     -0.02067     0.010335 
-   80600    1215.2532    286.36855    696.19725    4321.3892   -67.944827   -394.02394        0.194    -0.030846    -0.020564     0.010282 
-   80700    1127.4491    295.05295   -3930.2547    4321.3892   -47.199435   -383.16721        0.193    -0.030687    -0.020458     0.010229 
-   80800    999.84018    302.80979    2163.2107    4321.3892   -39.093452   -383.89371        0.192    -0.030528    -0.020352     0.010176 
-   80900    1009.1462    298.41366     2175.264    4321.3892   -59.635045   -399.42956        0.191    -0.030369    -0.020246     0.010123 
-   81000    1024.7819     288.6831    498.89264    4321.3892   -75.570197   -404.28482         0.19     -0.03021     -0.02014      0.01007 
-   81100    1075.7067    304.72563    874.37288    4321.3892   -67.537207   -414.51897        0.189    -0.030051    -0.020034     0.010017 
-   81200    1230.1934     293.5222   -1104.4165    4321.3892   -29.503936    -363.7287        0.188    -0.029892    -0.019928     0.009964 
-   81300    1238.5269     299.1119    -464.4527    4321.3892   -15.936818    -356.5264        0.187    -0.029733    -0.019822     0.009911 
-   81400    1227.6667    305.35892   -4741.4921    4321.3892   -26.795679   -374.49854        0.186    -0.029574    -0.019716     0.009858 
-   81500    1327.6112    291.98101    2389.2229    4321.3892   -48.389193   -380.85905        0.185    -0.029415     -0.01961     0.009805 
-   81600    1304.4693    273.84925   -1534.1727    4321.3892   -76.092684   -387.91645        0.184    -0.029256    -0.019504     0.009752 
-   81700    1249.4855    290.14149   -258.64481    4321.3892   -65.788573   -396.16382        0.183    -0.029097    -0.019398     0.009699 
-   81800    1141.2544    297.00088   -520.73127    4321.3892   -32.268717   -370.45454        0.182    -0.028938    -0.019292     0.009646 
-   81900    1053.5453    305.01995    1180.6357    4321.3892   -30.329782   -377.64667        0.181    -0.028779    -0.019186     0.009593 
-   82000    1138.1993    308.36017    802.25273    4321.3892   -37.346807   -388.46711         0.18     -0.02862     -0.01908      0.00954 
-   82100    1152.0662    286.33579   -59.921271    4321.3892   -54.613276   -380.65509        0.179    -0.028461    -0.018974     0.009487 
-   82200    1144.8307    288.16278   -4116.2412    4321.3892   -67.679015   -395.80117        0.178    -0.028302    -0.018868     0.009434 
-   82300    1184.1184    290.50969     194.8387    4321.3892   -53.980193    -384.7747        0.177    -0.028143    -0.018762     0.009381 
-   82400    1209.9016     309.5781    1006.0036    4321.3892    -17.92937   -370.43649        0.176    -0.027984    -0.018656     0.009328 
-   82500    1296.3849    333.47263     3388.248    4321.3892   -17.636551   -397.35164        0.175    -0.027825     -0.01855     0.009275 
-   82600    1322.1709    315.39545    3616.3083    4321.3892   -41.698965   -400.83012        0.174    -0.027666    -0.018444     0.009222 
-   82700     1348.908    307.91986   -356.15723    4321.3892   -55.386197   -406.00513        0.173    -0.027507    -0.018338     0.009169 
-   82800    1351.3654    301.61449   -304.17021    4321.3892   -54.446675   -397.88588        0.172    -0.027348    -0.018232     0.009116 
-   82900    1449.9021    290.29813   -2641.0954    4321.3892   -42.934199   -373.48781        0.171    -0.027189    -0.018126     0.009063 
-   83000    1429.2569    294.67847   -3161.7341    4321.3892    -18.80341   -354.34478         0.17     -0.02703     -0.01802      0.00901 
-   83100    1248.7522    311.58361   -4581.9709    4321.3892    21.903018   -332.88771        0.169    -0.026871    -0.017914     0.008957 
-   83200    1155.3892    322.80256    397.71129    4321.3892    6.5590406   -361.00637        0.168    -0.026712    -0.017808     0.008904 
-   83300    1042.0166    304.90219     2181.869    4321.3892    -18.00066   -365.18346        0.167    -0.026553    -0.017702     0.008851 
-   83400    1064.3528    319.47346    1804.7948    4321.3892   -36.280319   -400.05498        0.166    -0.026394    -0.017596     0.008798 
-   83500    1036.6416    298.26373     3280.196    4321.3892   -36.980605    -376.6044        0.165    -0.026235     -0.01749     0.008745 
-   83600    1045.3593    306.56836    268.41244    4321.3892   -27.162167   -376.24219        0.164    -0.026076    -0.017384     0.008692 
-   83700    1142.5602    319.17938   -2817.5279    4321.3892    11.519351   -351.92046        0.163    -0.025917    -0.017278     0.008639 
-   83800    1199.0982    304.75227   -248.65011    4321.3892    6.2508562   -340.76124        0.162    -0.025758    -0.017172     0.008586 
-   83900    1274.6935    313.10536    1405.5846    4321.3892   -22.180188   -378.70369        0.161    -0.025599    -0.017066     0.008533 
-   84000    1324.1121    295.11514    574.37298    4321.3892   -42.366417   -378.40501         0.16     -0.02544     -0.01696      0.00848 
-   84100    1318.5861    296.86485    3762.8637    4321.3892   -49.534737   -387.56567        0.159    -0.025281    -0.016854     0.008427 
-   84200    1370.6874    303.75231   -3985.5249    4321.3892   -45.783439   -391.65692        0.158    -0.025122    -0.016748     0.008374 
-   84300    1231.9413    307.50871   -2915.3467    4321.3892   -16.471219   -366.62198        0.157    -0.024963    -0.016642     0.008321 
-   84400    1210.2228    304.69799    513.00909    4321.3892    2.5613936   -344.38889        0.156    -0.024804    -0.016536     0.008268 
-   84500    1237.8785    308.21356   -530.00932    4321.3892   -21.057539    -372.0109        0.155    -0.024645     -0.01643     0.008215 
-   84600    1185.7403    306.06156    3813.0314    4321.3892    -34.31801   -382.82096        0.154    -0.024486    -0.016324     0.008162 
-   84700    1181.1207    311.09699   -2214.7061    4321.3892   -35.971932   -390.20857        0.153    -0.024327    -0.016218     0.008109 
-   84800    1265.9005    285.64748    1543.6173    4321.3892   -50.769407   -376.02746        0.152    -0.024168    -0.016112     0.008056 
-   84900    1329.3557    310.47277    17.278015    4321.3892   -58.796362   -412.32221        0.151    -0.024009    -0.016006     0.008003 
-   85000     1346.325    305.25193   -2304.9574    4321.3892   -36.897222   -384.47827         0.15     -0.02385      -0.0159      0.00795 
-   85100    1209.6081    319.70264   -855.99511    4321.3892   -16.010498   -380.04612        0.149    -0.023691    -0.015794     0.007897 
-   85200    1057.8025    300.39905    747.99994    4321.3892    -29.44641   -371.50163        0.148    -0.023532    -0.015688     0.007844 
-   85300    1093.0852    296.04503   -3796.9657    4321.3892   -56.550803   -393.64823        0.147    -0.023373    -0.015582     0.007791 
-   85400     1114.944     287.9267    5996.0646    4321.3892   -64.625173   -392.47851        0.146    -0.023214    -0.015476     0.007738 
-   85500    1139.7952    302.35447     1424.179    4321.3892   -56.898675   -401.18047        0.145    -0.023055     -0.01537     0.007685 
-   85600    1181.4322    297.16195   -1264.8154    4321.3892   -53.958063    -392.3273        0.144    -0.022896    -0.015264     0.007632 
-   85700    1151.9967    300.06581   -1494.5764    4321.3892   -48.233003   -389.90877        0.143    -0.022737    -0.015158     0.007579 
-   85800    1180.1337    304.71528   -2813.9114    4321.3892   -31.729368   -378.69935        0.142    -0.022578    -0.015052     0.007526 
-   85900    1231.4908    303.81537     679.3065    4321.3892   -1.0618093   -347.00709        0.141    -0.022419    -0.014946     0.007473 
-   86000    1351.3759     323.8439   -4209.0462    4321.3892    8.3430322   -360.40812         0.14     -0.02226     -0.01484      0.00742 
-   86100    1217.4675    297.50019    1900.6948    4321.3892   -37.680704   -376.43508        0.139    -0.022101    -0.014734     0.007367 
-   86200    1097.9254    296.66249   -2259.5846    4321.3892   -46.304419   -384.10493        0.138    -0.021942    -0.014628     0.007314 
-   86300    1046.6395    314.40822    3244.5567    4321.3892   -38.623876   -396.63091        0.137    -0.021783    -0.014522     0.007261 
-   86400    1124.2439    317.14638    1242.8346    4321.3892   -30.586455   -391.71134        0.136    -0.021624    -0.014416     0.007208 
-   86500    1116.2203    301.99864    1986.3313    4321.3892   -29.640585   -373.51721        0.135    -0.021465     -0.01431     0.007155 
-   86600    1151.7662    308.73976    1010.7268    4321.3892   -49.288438   -400.84097        0.134    -0.021306    -0.014204     0.007102 
-   86700    1214.3769    279.82181   -7192.9412    4321.3892   -68.781289   -387.40583        0.133    -0.021147    -0.014098     0.007049 
-   86800    1227.1318    273.74359   -1399.9173    4321.3892   -71.091613   -382.79508        0.132    -0.020988    -0.013992     0.006996 
-   86900    1355.7068    318.09194    1439.1276    4321.3892   -29.481585   -391.68315        0.131    -0.020829    -0.013886     0.006943 
-   87000    1418.3609    304.51687    1405.5514    4321.3892   -27.433918   -374.17797         0.13     -0.02067     -0.01378      0.00689 
-   87100    1543.3996    306.30616    2597.2667    4321.3892   -40.753084   -389.53455        0.129    -0.020511    -0.013674     0.006837 
-   87200    1581.2233     281.4456    1398.4944    4321.3892   -65.401997    -385.8755        0.128    -0.020352    -0.013568     0.006784 
-   87300    1608.4344    288.90307    657.69176    4321.3892   -71.740775   -400.70588        0.127    -0.020193    -0.013462     0.006731 
-   87400    1589.8361    288.80207   -2423.0643    4321.3892   -46.816706   -375.66679        0.126    -0.020034    -0.013356     0.006678 
-   87500    1596.0198    306.43195    797.01551    4321.3892   -10.230327   -359.15503        0.125    -0.019875     -0.01325     0.006625 
-   87600    1450.7093     304.7586    1626.0778    4321.3892   -6.3732385   -353.39254        0.124    -0.019716    -0.013144     0.006572 
-   87700    1415.2106      291.058   -953.75664    4321.3892   -23.216285   -354.63513        0.123    -0.019557    -0.013038     0.006519 
-   87800    1445.3284    285.90679    976.87228    4321.3892   -42.981836   -368.53516        0.122    -0.019398    -0.012932     0.006466 
-   87900    1523.2558     289.8413   -4435.6774    4321.3892   -57.430261   -387.46369        0.121    -0.019239    -0.012826     0.006413 
-   88000    1509.6204    288.59892   -1449.3486    4321.3892   -72.767517   -401.38628         0.12     -0.01908     -0.01272      0.00636 
-   88100    1408.0737    284.61042   -1059.2374    4321.3892   -56.016484   -380.09367        0.119    -0.018921    -0.012614     0.006307 
-   88200    1355.9956    314.43486   -1853.4579    4321.3892   -23.705049   -381.74241        0.118    -0.018762    -0.012508     0.006254 
-   88300    1328.7498    305.56713   -135.24607    4321.3892   -16.524549    -364.4645        0.117    -0.018603    -0.012402     0.006201 
-   88400    1239.3023    315.98318    -186.9089    4321.3892   -28.046787   -387.84718        0.116    -0.018444    -0.012296     0.006148 
-   88500    1243.9561    298.45032    1741.3549    4321.3892   -60.016345   -399.85261        0.115    -0.018285     -0.01219     0.006095 
-   88600    1258.9514    297.61301   -4225.5756    4321.3892   -66.072188   -404.95503        0.114    -0.018126    -0.012084     0.006042 
-   88700    1315.4982    289.00506    1215.6792    4321.3892   -49.522711   -378.60394        0.113    -0.017967    -0.011978     0.005989 
-   88800    1435.7808    293.59719    1698.5992    4321.3892   -38.812003   -373.12215        0.112    -0.017808    -0.011872     0.005936 
-   88900    1470.7317     303.5843    1770.3693    4321.3892   -33.651716   -379.33388        0.111    -0.017649    -0.011766     0.005883 
-   89000    1543.6925    295.31125    1312.9362    4321.3892   -38.556637   -374.81853         0.11     -0.01749     -0.01166      0.00583 
-   89100    1597.4749    296.32166    266.13031    4321.3892   -69.252426   -406.66484        0.109    -0.017331    -0.011554     0.005777 
-   89200    1529.9928    282.70874   -3419.0259    4321.3892   -82.244854   -404.15665        0.108    -0.017172    -0.011448     0.005724 
-   89300    1413.5482    295.32175   -2385.1943    4321.3892   -58.169723   -394.44358        0.107    -0.017013    -0.011342     0.005671 
-   89400    1468.0646    302.66304     1172.214    4321.3892   -51.469847     -396.103        0.106    -0.016854    -0.011236     0.005618 
-   89500    1309.5731    307.60977    1483.3447    4321.3892   -39.603523   -389.86937        0.105    -0.016695     -0.01113     0.005565 
-   89600    1352.0734    319.20595   -1624.0548    4321.3892   -16.860964   -380.33102        0.104    -0.016536    -0.011024     0.005512 
-   89700    1287.7979    313.79943   -8.9568138    4321.3892   -15.221169   -372.53499        0.103    -0.016377    -0.010918     0.005459 
-   89800    1257.6385    305.59004    1285.9128    4321.3892   -61.666783   -409.63282        0.102    -0.016218    -0.010812     0.005406 
-   89900    1132.5849    301.94285    43.825153    4321.3892   -67.546348   -411.35945        0.101    -0.016059    -0.010706     0.005353 
-   90000    984.07686    301.46766   -875.62248    4321.3892    -58.86197   -402.13398          0.1      -0.0159      -0.0106       0.0053 
-   90100    1011.4462    284.56671   -582.90569    4321.3892   -36.466325   -360.49374        0.099    -0.015741    -0.010494     0.005247 
-   90200    1211.5077    301.93537    2401.3671    4321.3892   -13.396189   -357.20077        0.098    -0.015582    -0.010388     0.005194 
-   90300    1216.3882    307.10344   -4904.2343    4321.3892   -16.538657   -366.22796        0.097    -0.015423    -0.010282     0.005141 
-   90400    1377.6512    301.23359   -1847.5685    4321.3892   -58.260523     -401.266        0.096    -0.015264    -0.010176     0.005088 
-   90500    1371.9352     288.8348    1897.7369    4321.3892   -73.433661   -402.32102        0.095    -0.015105     -0.01007     0.005035 
-   90600    1172.8524    294.94948   -1223.4496    4321.3892   -54.747146   -390.59711        0.094    -0.014946    -0.009964     0.004982 
-   90700    1049.6449    304.75869    491.81214    4321.3892   -32.483415   -379.50282        0.093    -0.014787    -0.009858     0.004929 
-   90800    1088.5448    312.11022   -92.527225    4321.3892   -14.727062   -370.11743        0.092    -0.014628    -0.009752     0.004876 
-   90900    1169.7241    314.93574   -2223.9697    4321.3892   -3.1788972    -361.7866        0.091    -0.014469    -0.009646     0.004823 
-   91000    1256.2556     295.5836   -2707.3016    4321.3892   -19.207214   -355.77922         0.09     -0.01431     -0.00954      0.00477 
-   91100    1132.3002    284.14469   -6023.7201    4321.3892   -53.764775   -377.31165        0.089    -0.014151    -0.009434     0.004717 
-   91200    1293.3931    287.66353     6150.766    4321.3892   -43.173588   -370.72726        0.088    -0.013992    -0.009328     0.004664 
-   91300    1336.8356    314.97898    -1327.131    4321.3892   -25.333246   -383.99018        0.087    -0.013833    -0.009222     0.004611 
-   91400    1289.2974    303.31879    3138.2432    4321.3892   -29.501306   -374.88114        0.086    -0.013674    -0.009116     0.004558 
-   91500    1307.7006    282.75736   -1380.4769    4321.3892   -49.448632   -371.41579        0.085    -0.013515     -0.00901     0.004505 
-   91600    1269.0586    283.29722   -1951.6655    4321.3892   -84.343844   -406.92573        0.084    -0.013356    -0.008904     0.004452 
-   91700    1144.9321    289.77029     974.6449    4321.3892   -75.621497   -405.57407        0.083    -0.013197    -0.008798     0.004399 
-   91800    1085.0704    296.98697   -4825.7121    4321.3892   -46.671488   -384.84148        0.082    -0.013038    -0.008692     0.004346 
-   91900    1160.6722    297.70607     323.7418    4321.3892   -37.504047   -376.49285        0.081    -0.012879    -0.008586     0.004293 
-   92000    1168.8859    305.08167   -2096.4485    4321.3892   -43.171767   -390.55894         0.08     -0.01272     -0.00848      0.00424 
-   92100    1228.4777    286.00549   -806.12564    4321.3892    -47.22354   -372.88925        0.079    -0.012561    -0.008374     0.004187 
-   92200    1372.4036     291.3722    43.696211    4321.3892   -39.431795   -371.20841        0.078    -0.012402    -0.008268     0.004134 
-   92300    1455.7939    291.73081   -3739.2048    4321.3892   -13.699651   -345.88461        0.077    -0.012243    -0.008162     0.004081 
-   92400     1424.055    307.65638    3533.0424    4321.3892   -12.784793   -363.10371        0.076    -0.012084    -0.008056     0.004028 
-   92500    1298.4844     294.4471    208.34033    4321.3892   -38.759251   -374.03717        0.075    -0.011925     -0.00795     0.003975 
-   92600    1297.8766     288.8217   -3247.9498    4321.3892   -58.775189   -387.64763        0.074    -0.011766    -0.007844     0.003922 
-   92700    1395.0835    284.70355    2129.8976    4321.3892   -49.160932   -373.34416        0.073    -0.011607    -0.007738     0.003869 
-   92800    1216.7991    289.23676   -1741.3631    4321.3892   -33.817002   -363.16207        0.072    -0.011448    -0.007632     0.003816 
-   92900     1155.206    307.12046    261.50735    4321.3892   -29.923125   -379.63181        0.071    -0.011289    -0.007526     0.003763 
-   93000    1086.6662    286.48532   -2352.5373    4321.3892   -35.507426    -361.7195         0.07     -0.01113     -0.00742      0.00371 
-   93100    1021.7488    288.12336    1643.5186    4321.3892   -50.027452   -378.10471        0.069    -0.010971    -0.007314     0.003657 
-   93200    1055.9022    289.43342    700.04289    4321.3892   -64.633436   -394.20243        0.068    -0.010812    -0.007208     0.003604 
-   93300    1041.2651     292.0048    2394.1531    4321.3892    -51.57702   -384.07396        0.067    -0.010653    -0.007102     0.003551 
-   93400    1053.6668    306.64253    1258.8092    4321.3892   -16.267508   -365.43199        0.066    -0.010494    -0.006996     0.003498 
-   93500    1128.6811    309.42525   -2607.9261    4321.3892   -23.331773   -375.66484        0.065    -0.010335     -0.00689     0.003445 
-   93600     1139.317    292.99169    -774.0168    4321.3892   -37.333014   -370.95369        0.064    -0.010176    -0.006784     0.003392 
-   93700    1370.9087    290.86283     1786.595    4321.3892   -45.640938   -376.83756        0.063    -0.010017    -0.006678     0.003339 
-   93800    1277.8603    318.07879   -422.91954    4321.3892   -46.284829   -408.47143        0.062    -0.009858    -0.006572     0.003286 
-   93900    1121.6075    304.32679    5.9451702    4321.3892   -49.580127   -396.10774        0.061    -0.009699    -0.006466     0.003233 
-   94000    1006.7719    283.12544   -733.87123    4321.3892   -46.292757   -368.67904         0.06     -0.00954     -0.00636      0.00318 
-   94100    935.98726    309.35995   -2763.6937    4321.3892   -16.012954   -368.27167        0.059    -0.009381    -0.006254     0.003127 
-   94200    920.27928    321.35685    4355.0455    4321.3892    9.3724178   -356.54681        0.058    -0.009222    -0.006148     0.003074 
-   94300    967.97595    312.78817    2348.5812    4321.3892    -20.00037    -376.1627        0.057    -0.009063    -0.006042     0.003021 
-   94400     1018.827    296.12119   -3374.9334    4321.3892    -32.84738   -370.03153        0.056    -0.008904    -0.005936     0.002968 
-   94500    1021.8044    296.02242    1733.7546    4321.3892   -42.175723   -379.24741        0.055    -0.008745     -0.00583     0.002915 
-   94600    1061.8865    291.58691   -3637.6907    4321.3892    -49.67462   -381.69572        0.054    -0.008586    -0.005724     0.002862 
-   94700    1117.3251    299.85297    3597.4653    4321.3892   -57.409636   -398.84305        0.053    -0.008427    -0.005618     0.002809 
-   94800    1131.5391    283.00102    3677.9322    4321.3892   -51.928185    -374.1728        0.052    -0.008268    -0.005512     0.002756 
-   94900    1237.6831    305.71843   -1190.4296    4321.3892    -21.13139   -369.24363        0.051    -0.008109    -0.005406     0.002703 
-   95000    1323.5844    308.04416    1255.5563    4321.3892   -7.0314362   -357.79191         0.05     -0.00795      -0.0053      0.00265 
-   95100    1298.9324    314.70594    812.32969    4321.3892   -15.803668    -374.1497        0.049    -0.007791    -0.005194     0.002597 
-   95200    1292.7408    299.68997    4369.0866    4321.3892   -48.802563   -390.05037        0.048    -0.007632    -0.005088     0.002544 
-   95300    1313.8364    307.27814   -2352.9934    4321.3892   -54.373095   -404.26132        0.047    -0.007473    -0.004982     0.002491 
-   95400    1201.8365    298.47877   -2718.7005    4321.3892   -45.986629   -385.85528        0.046    -0.007314    -0.004876     0.002438 
-   95500    1103.6045    306.69668   -741.22716    4321.3892   -37.949989   -387.17613        0.045    -0.007155     -0.00477     0.002385 
-   95600    1035.5871    286.79853   -1438.1728    4321.3892   -27.503416   -354.07213        0.044    -0.006996    -0.004664     0.002332 
-   95700    1013.5068    320.48771    -5332.312    4321.3892    1.4199032   -363.50966        0.043    -0.006837    -0.004558     0.002279 
-   95800    962.97959     304.6672    4340.0573    4321.3892   -20.784782   -367.70001        0.042    -0.006678    -0.004452     0.002226 
-   95900     994.9843    299.96049     1484.318    4321.3892    -52.16709   -393.72294        0.041    -0.006519    -0.004346     0.002173 
-   96000    1050.3279    294.67736    1439.7438    4321.3892   -48.622496    -384.1626         0.04     -0.00636     -0.00424      0.00212 
-   96100    1088.3112    304.24734   -1088.2219    4321.3892   -36.639733   -383.07688        0.039    -0.006201    -0.004134     0.002067 
-   96200    1132.9303    303.40913    326.74855    4321.3892   -18.241844   -363.72455        0.038    -0.006042    -0.004028     0.002014 
-   96300    1230.6357    299.38135   -2205.1375    4321.3892   -14.056249   -354.95264        0.037    -0.005883    -0.003922     0.001961 
-   96400    1209.7709     301.6218    130.93366    4321.3892   -45.370521   -388.81805        0.036    -0.005724    -0.003816     0.001908 
-   96500    1204.9443    292.54592   -682.29661    4321.3892    -62.29541    -395.4085        0.035    -0.005565     -0.00371     0.001855 
-   96600    1289.3438     300.5615    -174.9403    4321.3892   -57.725164   -399.96536        0.034    -0.005406    -0.003604     0.001802 
-   96700     1338.818     308.2797   -1794.2828    4321.3892   -28.915577   -379.94425        0.033    -0.005247    -0.003498     0.001749 
-   96800    1359.4009    305.91475    1486.7387    4321.3892   -8.4642777   -356.80006        0.032    -0.005088    -0.003392     0.001696 
-   96900    1407.6407    306.58372    544.53377    4321.3892   -25.698784   -374.79629        0.031    -0.004929    -0.003286     0.001643 
-   97000    1385.4966    288.17608    2812.0548    4321.3892   -36.040522   -364.17782         0.03     -0.00477     -0.00318      0.00159 
-   97100     1184.017    311.13508    3386.5961    4321.3892   -35.636018   -389.91602        0.029    -0.004611    -0.003074     0.001537 
-   97200    1052.5132    302.83751   -450.40793    4321.3892   -48.013358   -392.84518        0.028    -0.004452    -0.002968     0.001484 
-   97300    936.51847    296.05186    2250.9701    4321.3892    -65.08671   -402.19191        0.027    -0.004293    -0.002862     0.001431 
-   97400    879.09894    281.15562    204.89405    4321.3892   -79.023788    -399.1671        0.026    -0.004134    -0.002756     0.001378 
-   97500    868.33473    269.68695   -3949.5957    4321.3892   -90.496345   -397.58063        0.025    -0.003975     -0.00265     0.001325 
-   97600    915.76128    283.95639    441.03454    4321.3892    -55.42154     -378.754        0.024    -0.003816    -0.002544     0.001272 
-   97700    896.34506    289.78136   -6167.1083    4321.3892   -37.414959   -367.38014        0.023    -0.003657    -0.002438     0.001219 
-   97800    923.57325    298.24796   -2426.5007    4321.3892    -29.79808   -369.40392        0.022    -0.003498    -0.002332     0.001166 
-   97900    939.86442     304.1769   -769.76822    4321.3892   -28.013008   -374.36994        0.021    -0.003339    -0.002226     0.001113 
-   98000    965.49764    315.25564    4166.1952    4321.3892   -55.957081   -414.92904         0.02     -0.00318     -0.00212      0.00106 
-   98100    1078.2676    307.26587   -1181.6991    4321.3892   -78.786952    -428.6612        0.019    -0.003021    -0.002014     0.001007 
-   98200    1247.6092    289.07166    202.07604    4321.3892   -73.395206   -402.55228        0.018    -0.002862    -0.001908     0.000954 
-   98300    1200.7015    285.31381   -2299.6769    4321.3892     -45.2464   -370.12452        0.017    -0.002703    -0.001802     0.000901 
-   98400    1085.8992    311.10198   -3232.7903    4321.3892   -33.607942   -387.85026        0.016    -0.002544    -0.001696     0.000848 
-   98500    1091.9796    292.79852   -1965.1408    4321.3892   -38.555567   -371.95629        0.015    -0.002385     -0.00159     0.000795 
-   98600    1144.6557    290.76805    -4137.567    4321.3892   -50.778851   -381.86754        0.014    -0.002226    -0.001484     0.000742 
-   98700    1170.8695    283.83023    2206.1755    4321.3892   -58.562343   -381.75115        0.013    -0.002067    -0.001378     0.000689 
-   98800    1193.8331    287.40594    1967.1514    4321.3892   -74.339987   -401.60034        0.012    -0.001908    -0.001272     0.000636 
-   98900    1230.3623    289.38887   -1622.2824    4321.3892    -78.82881   -408.34707        0.011    -0.001749    -0.001166     0.000583 
-   99000    1266.8669    310.73931    4085.1571    4321.3892   -53.129655   -406.95901         0.01     -0.00159     -0.00106      0.00053 
-   99100     1251.781    306.15188    1860.7013    4321.3892   -29.112509   -377.71829        0.009    -0.001431    -0.000954     0.000477 
-   99200    1152.1594    314.46538   -138.58309    4321.3892   -26.023578   -384.09569        0.008    -0.001272    -0.000848     0.000424 
-   99300    1195.7914     294.0181    2065.5118    4321.3892   -49.077056   -383.86648        0.007    -0.001113    -0.000742     0.000371 
-   99400    1266.2656    287.47157   -2921.4005    4321.3892   -65.534324   -392.86941        0.006    -0.000954    -0.000636     0.000318 
-   99500    1269.4126    292.64019   -2312.8277    4321.3892   -58.326345   -391.54679        0.005    -0.000795     -0.00053     0.000265 
-   99600    1296.8191    302.22068    2864.3077    4321.3892   -44.992409   -389.12186        0.004    -0.000636    -0.000424     0.000212 
-   99700     1410.231    300.25576    552.56231    4321.3892   -32.773166   -374.66523        0.003    -0.000477    -0.000318     0.000159 
-   99800     1435.524     336.9684   -1254.1072    4321.3892    -4.899367   -388.59499        0.002    -0.000318    -0.000212     0.000106 
-   99900    1433.3697    319.25818    3463.0802    4321.3892    8.0883629   -355.44117        0.001    -0.000159    -0.000106      5.3e-05 
-  100000    1318.7622    291.43698   -2961.7602    4321.3892   -27.295831   -359.14621            0           -0           -0            0 
-Loop time of 78.283 on 16 procs for 100000 steps with 383 atoms
-
-Performance: 110.369 ns/day, 0.217 hours/ns, 1277.417 timesteps/s
-94.1% CPU use with 16 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 15.43      | 19.194     | 29.637     |  81.5 | 24.52
-Bond    | 3.2625     | 3.4917     | 4.0461     |  11.0 |  4.46
-Kspace  | 29.911     | 40.821     | 44.717     |  57.6 | 52.14
-Neigh   | 0.96168    | 0.96819    | 0.97633    |   0.5 |  1.24
-Comm    | 10.348     | 10.581     | 10.846     |   4.3 | 13.52
-Output  | 0.030217   | 0.031298   | 0.040418   |   1.3 |  0.04
-Modify  | 1.8451     | 1.9233     | 1.9863     |   3.6 |  2.46
-Other   |            | 1.273      |            |       |  1.63
-
-Nlocal:    23.9375 ave 37 max 16 min
-Histogram: 3 3 2 2 1 2 0 1 1 1
-Nghost:    2317.44 ave 2369 max 2273 min
-Histogram: 3 3 1 1 0 1 2 1 2 2
-Neighs:    5966.62 ave 8863 max 4086 min
-Histogram: 4 2 2 0 2 1 2 1 0 2
-
-Total # of neighbors = 95466
-Ave neighs/atom = 249.258
-Ave special neighs/atom = 4.72063
-Neighbor list builds = 3058
-Dangerous builds = 0
-PPPM initialization ...
-  using 12-bit tables for long-range coulomb (../kspace.cpp:321)
-  G vector (1/distance) = 0.288285
-  grid = 10 10 10
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.00277417
-  estimated relative force accuracy = 8.35432e-06
-  using double precision FFTs
-  3d grid and FFT values/proc = 1296 90
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 11.5
-  ghost atom cutoff = 11.5
-  binsize = 5.75, bins = 3 3 3
-  3 neighbor lists, perpetual/occasional/extra = 3 0 0
-  (1) pair lj/class2/coul/long, perpetual, skip from (3)
-      attributes: half, newton on
-      pair build: skip
-      stencil: none
-      bin: none
-  (2) pair lj/class2/coul/long/soft, perpetual, skip from (3)
-      attributes: half, newton on
-      pair build: skip
-      stencil: none
-      bin: none
-  (3) neighbor class addition, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-Total wall time: 0:01:18
diff --git a/examples/USER/fep/CC-CO/README b/examples/USER/fep/CC-CO/README.md
similarity index 68%
rename from examples/USER/fep/CC-CO/README
rename to examples/USER/fep/CC-CO/README.md
index 9291f40197..d36622d7f9 100644
--- a/examples/USER/fep/CC-CO/README
+++ b/examples/USER/fep/CC-CO/README.md
@@ -2,14 +2,14 @@ Ethane to Methanol in Water
 ===========================
 
 Example calculation of the difference in free energy of hydration upon
-transforming ethane into methanol with LAMMPS using *compute fep* and
-*fix adapt/fep*.
+transforming ethane into methanol with LAMMPS using *compute fep*,
+*fix adapt/fep* and *pair lj/cut/coul/long/soft*.
 
 Ethane and methanol are represented by the OPLS-AA force field (1
 molecule). Water is represented by the 3-site SPC/E model (360
 molecules).
 
-The strategy used to perform the alchemical transformation is the
+The procedure used to perform the alchemical transformation is the
 following:
 
 * The dual topology approach is used, therefore all the atoms of
@@ -18,13 +18,20 @@ following:
   transformation. Masses and intramolecular terms (bond lengths,
   angles, dihedrals) are not changed.
 
-* Interactions of sites that are being created (from dummy sites) or
-  deleted (to become dummy sites) are treated using soft-core verions
+* Interactions of sites that are being created (from dummy sites, XD-) or
+  deleted (to become dummy sites, X-D) are treated using soft-core verions
   of the Lennard-Jones and Coulomb potentials (*pair
   lj/cut/coul/long/soft*) in order to avoid singularities. The
   exponent of the coupling parameter lambda in the soft-core pair
   potentials was in this example n = 1.
 
+* In order to avoid catastrophic overlaps between the fragments being created
+  and being deleted, interactions between certain atoms need to be zeroed.
+  In this case this concerns the H atoms of the methyl group and the O atom
+  of the OH group involved in the transformation. Other pairs of atoms
+  belonging to these fragments are either within the 1-2 and 1-3 neighbor
+  relations, or are H atoms with no LJ site (H of the OH group).
+
 * Eletrostatic charges that are modified are varied linearly from the
   initial to the final values. This keeps the overall charge of the
   molecule constant, which is good for the long range electrostatics
@@ -44,42 +51,20 @@ integration (TI/FDTI) and Bennet's acceptance ratio methods:
 * `fep10` -- Calculation using FEP, multi-stage transformation of a
   methanol molecule into ethane. Results in `fep10.lmp`
 
-* `fdti01` -- Calculation using FDTI, transformation of an
-  ethane molecule into methanol. Results in `fdti01.lmp`
-
-* `fdti10` -- Calculation using FDTI, transformation of a
-  methanol molecule into ethane. Results in `fdti10.lmp`
-
-* `bar01` -- Calculation using BAR, 1-step transformation of an
-  ethane molecule into methanol. Results in `bar01.lmp`
-
-* `bar10` -- Calculation using BAR, 1-step transformation of a
-  methanol molecule into ethane. Results in `bar10.lmp`
-
 The free-energy profiles can be observed by plotting the values in the
-third column of the results files. The Python scripts `fep.py`,
-`nti.py`, `fdti.py`, and `bar.py` found in the `tools` directory can
-be used to calculate the free-energy differences corresponding to the
-above transformations:
+third column of the results files. The Python script `fep.py`, found in
+the `tools` directory, can be used to calculate the free-energy differences
+corresponding to the above transformations:
 
     fep.py 300 < fep01.lmp
 
     fep.py 300 < fep10.lmp
 
-    nti.py 300 0.002 < fdti01.lmp
-
-    nti.py 300 0.002 < fdti10.lmp
-
-    fdti.py 300 0.002 < fdti01.lmp
-
-    fdti.py 300 0.002 < fdti10.lmp
-
-    bar.py 300 bar01.lmp bar10.lmp
-
 The outputs are in kcal/mol and can be compared with the experimental
-value of -6.93 kcal/mol and with simulation value from the literature:
--6.7 kcal/mol [Jorgensen, Ravimohan, J Chem Phys 83 (1985) 3050], -6.8
-kcal/mol [Goette, Grubmüller, J Comp Chem 30 (2007) 447].
+value of -6.93 kcal/mol and with simulation value from the literature
+(obtained with different force field parameters):
+-6.7 kcal/mol [Jorgensen, Ravimohan, J Chem Phys 83 (1985) 3050](https://doi.org/10.1063/1.449208),
+-6.8 kcal/mol [Goette, Grubmüller, J Comp Chem 30 (2007) 447](https://doi.org/10.1002/jcc.21073).
 
 These example calculations are for tutorial purposes only. The results
 may not be of research quality (not enough sampling, size of the step
diff --git a/examples/USER/fep/CC-CO/bar01/bar01.lmp b/examples/USER/fep/CC-CO/bar01/bar01.lmp
deleted file mode 100644
index 2c1a0e40fa..0000000000
--- a/examples/USER/fep/CC-CO/bar01/bar01.lmp
+++ /dev/null
@@ -1,5003 +0,0 @@
-# Time-averaged data for fix fFEP
-# TimeStep c_cFEP[1] c_cFEP[2]
-0 0.938693 0.207099
-100 -0.178953 1.3501
-200 0.76509 0.277105
-300 0.432922 0.483752
-400 0.044264 0.928441
-500 2.80644 0.00902721
-600 -0.92932 4.75329
-700 0.110929 0.830214
-800 2.83915 0.00854523
-900 -0.253089 1.52887
-1000 1.38009 0.0987711
-1100 2.36253 0.0190079
-1200 0.566658 0.386544
-1300 -0.0379162 1.06567
-1400 -0.846811 4.13893
-1500 0.64972 0.336271
-1600 0.995736 0.188201
-1700 1.56154 0.0728526
-1800 4.58512 0.000456893
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-473900 1.38259 0.0983574
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diff --git a/examples/USER/fep/CC-CO/bar01/in.bar01.lmp b/examples/USER/fep/CC-CO/bar01/in.bar01.lmp
deleted file mode 100644
index 3915f85a21..0000000000
--- a/examples/USER/fep/CC-CO/bar01/in.bar01.lmp
+++ /dev/null
@@ -1,120 +0,0 @@
-# created by fftool
-
-units real
-boundary p p p
-
-atom_style full
-bond_style harmonic
-angle_style harmonic
-dihedral_style opls
-special_bonds lj/coul 0.0 0.0 0.5
-
-read_data data.0.lmp
-# read_restart restart.*.lmp
-# reset_timestep 0
-
-pair_style hybrid lj/cut/coul/long 10.0 10.0 &
-  lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
-pair_modify tail no
-kspace_style pppm 1.0e-4
-
-pair_coeff    1    1  none  # C-CO C-CO
-pair_coeff    1    2  none  # C-CO C-D
-pair_coeff    1    3  none  # C-CO H-D
-pair_coeff    1    4  none  # C-CO H-H1
-pair_coeff    1    5  none  # C-CO OHD-
-pair_coeff    1    6  none  # C-CO HOD-
-pair_coeff    1    7  lj/cut/coul/long    0.0000   1.0000  # C-CO Hw
-pair_coeff    1    8  lj/cut/coul/long    0.1013   3.3286  # C-CO Ow
-pair_coeff    2    2  none  # C-D C-D
-pair_coeff    2    3  none  # C-D H-D
-pair_coeff    2    4  none  # C-D H-H1
-pair_coeff    2    5  none  # C-D OHD-
-pair_coeff    2    6  none  # C-D HOD-
-pair_coeff    2    7  lj/cut/coul/long/soft    0.0000   1.0000  1.0  # C-D Hw
-pair_coeff    2    8  lj/cut/coul/long/soft    0.1013   3.3286  1.0  # C-D Ow
-pair_coeff    3    3  none  # H-D H-D
-pair_coeff    3    4  lj/cut/coul/long/soft    0.0300   2.5000  1.0  # H-D H-H1
-pair_coeff    3    5  none  # H-D OHD-
-pair_coeff    3    6  none  # H-D HOD-
-pair_coeff    3    7  lj/cut/coul/long/soft    0.0000   1.0000  1.0  # H-D Hw
-pair_coeff    3    8  lj/cut/coul/long/soft    0.0683   2.8131  1.0  # H-D Ow
-pair_coeff    4    4  none  # H-H1 H-H1
-pair_coeff    4    5  none  # H-H1 OHD-
-pair_coeff    4    6  lj/cut/coul/long/soft    0.0000   1.0000  0.0 # H-H1 HOD-
-pair_coeff    4    7  lj/cut/coul/long    0.0000   1.0000  # H-H1 Hw
-pair_coeff    4    8  lj/cut/coul/long    0.0683   2.8131  # H-H1 Ow
-pair_coeff    5    5  none  # OHD- OHD-
-pair_coeff    5    6  none  # OHD- HOD-
-pair_coeff    5    7  lj/cut/coul/long/soft    0.0000   1.0000  0.0  # OHD- Hw
-pair_coeff    5    8  lj/cut/coul/long/soft    0.1625   3.1427  0.0  # OHD- Ow
-pair_coeff    6    6  none  # HOD- HOD-
-pair_coeff    6    7  lj/cut/coul/long/soft    0.0000   1.0000  0.0  # HOD- Hw
-pair_coeff    6    8  lj/cut/coul/long/soft    0.0000   1.7792  0.0  # HOD- Ow
-pair_coeff    7    7  lj/cut/coul/long    0.0000   1.0000  # Hw Hw
-pair_coeff    7    8  lj/cut/coul/long    0.0000   1.0000  # Hw Ow
-pair_coeff    8    8  lj/cut/coul/long    0.1554   3.1655  # Ow Ow
-
-variable nsteps equal 500000
-variable nprint equal ${nsteps}/500
-variable ndump equal ${nsteps}/100
-# variable nrestart equal ${nsteps}/10
-
-variable temp equal 300.0
-variable press equal 1.0
-
-neighbor 2.0 bin
-
-timestep 2.0
-
-# velocity all create ${temp} 12345
-
-thermo_style multi
-thermo ${nprint}
-
-fix fSHAKE all shake 0.0001 20 ${nprint} b 2 4 5 a 6
-
-fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500
-
-run 100000
-reset_timestep 0
-
-
-variable dlambda equal 1.0
-variable minusdl equal -1.0
-variable dq1 equal  0.145*v_dlambda+0.180*v_dlambda
-variable dq2 equal  0.180*v_dlambda
-variable dq3 equal -0.060*v_dlambda
-variable dq4 equal  0.040*v_dlambda-0.060*v_dlambda
-variable dq5 equal -0.683*v_dlambda
-variable dq6 equal  0.418*v_dlambda
-
-compute cFEP all fep ${temp} &
-    pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusdl &
-    pair lj/cut/coul/long/soft lambda 3 4 v_minusdl &
-    pair lj/cut/coul/long/soft lambda 4 6 v_dlambda &
-    pair lj/cut/coul/long/soft lambda 5*6 7*8 v_dlambda &
-    atom charge 1 v_dq1 &
-    atom charge 2 v_dq2 &
-    atom charge 3 v_dq3 &
-    atom charge 4 v_dq4 &
-    atom charge 5 v_dq5 &
-    atom charge 6 v_dq6
-
-fix fFEP all ave/time 1 1 100 c_cFEP[1] c_cFEP[2] file bar01.lmp
-
-# compute cRDF all rdf 100 1 1
-# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector
-
-# compute cMSD all msd
-# fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
-
-dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
-dump_modify dCONF element C C H H O H H O
-
-# restart ${nrestart} restart.*.lmp
-
-run ${nsteps}
-
-write_restart restart.*.lmp
-write_data data.*.lmp
diff --git a/examples/USER/fep/CC-CO/bar01/log.lammps b/examples/USER/fep/CC-CO/bar01/log.lammps
deleted file mode 100644
index 0eb301b600..0000000000
--- a/examples/USER/fep/CC-CO/bar01/log.lammps
+++ /dev/null
@@ -1,6857 +0,0 @@
-LAMMPS (11 Nov 2013)
-# created by fftool
-
-units real
-boundary p p p
-
-atom_style full
-bond_style harmonic
-angle_style harmonic
-dihedral_style opls
-special_bonds lj/coul 0.0 0.0 0.5
-
-read_data data.0.lmp
-  1 = max bonds/atom
-  10 = max angles/atom
-  12 = max dihedrals/atom
-  orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438)
-  2 by 2 by 2 MPI processor grid
-  1090 atoms
-  729 bonds
-  377 angles
-  16 dihedrals
-  5 = max # of 1-2 neighbors
-  4 = max # of 1-3 neighbors
-  8 = max # of 1-4 neighbors
-  9 = max # of special neighbors
-# read_restart restart.*.lmp
-# reset_timestep 0
-
-pair_style hybrid lj/cut/coul/long 10.0 10.0   lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
-pair_modify tail no
-kspace_style pppm 1.0e-4
-
-pair_coeff    1    1  none  # C-CO C-CO
-pair_coeff    1    2  none  # C-CO C-D
-pair_coeff    1    3  none  # C-CO H-D
-pair_coeff    1    4  none  # C-CO H-H1
-pair_coeff    1    5  none  # C-CO OHD-
-pair_coeff    1    6  none  # C-CO HOD-
-pair_coeff    1    7  lj/cut/coul/long    0.0000   1.0000  # C-CO Hw
-pair_coeff    1    8  lj/cut/coul/long    0.1013   3.3286  # C-CO Ow
-pair_coeff    2    2  none  # C-D C-D
-pair_coeff    2    3  none  # C-D H-D
-pair_coeff    2    4  none  # C-D H-H1
-pair_coeff    2    5  none  # C-D OHD-
-pair_coeff    2    6  none  # C-D HOD-
-pair_coeff    2    7  lj/cut/coul/long/soft    0.0000   1.0000  1.0  # C-D Hw
-pair_coeff    2    8  lj/cut/coul/long/soft    0.1013   3.3286  1.0  # C-D Ow
-pair_coeff    3    3  none  # H-D H-D
-pair_coeff    3    4  lj/cut/coul/long/soft    0.0300   2.5000  1.0  # H-D H-H1
-pair_coeff    3    5  none  # H-D OHD-
-pair_coeff    3    6  none  # H-D HOD-
-pair_coeff    3    7  lj/cut/coul/long/soft    0.0000   1.0000  1.0  # H-D Hw
-pair_coeff    3    8  lj/cut/coul/long/soft    0.0683   2.8131  1.0  # H-D Ow
-pair_coeff    4    4  none  # H-H1 H-H1
-pair_coeff    4    5  none  # H-H1 OHD-
-pair_coeff    4    6  lj/cut/coul/long/soft    0.0000   1.0000  0.0 # H-H1 HOD-
-pair_coeff    4    7  lj/cut/coul/long    0.0000   1.0000  # H-H1 Hw
-pair_coeff    4    8  lj/cut/coul/long    0.0683   2.8131  # H-H1 Ow
-pair_coeff    5    5  none  # OHD- OHD-
-pair_coeff    5    6  none  # OHD- HOD-
-pair_coeff    5    7  lj/cut/coul/long/soft    0.0000   1.0000  0.0  # OHD- Hw
-pair_coeff    5    8  lj/cut/coul/long/soft    0.1625   3.1427  0.0  # OHD- Ow
-pair_coeff    6    6  none  # HOD- HOD-
-pair_coeff    6    7  lj/cut/coul/long/soft    0.0000   1.0000  0.0  # HOD- Hw
-pair_coeff    6    8  lj/cut/coul/long/soft    0.0000   1.7792  0.0  # HOD- Ow
-pair_coeff    7    7  lj/cut/coul/long    0.0000   1.0000  # Hw Hw
-pair_coeff    7    8  lj/cut/coul/long    0.0000   1.0000  # Hw Ow
-pair_coeff    8    8  lj/cut/coul/long    0.1554   3.1655  # Ow Ow
-
-variable nsteps equal 500000
-variable nprint equal ${nsteps}/500
-variable nprint equal 500000/500
-variable ndump equal ${nsteps}/100
-variable ndump equal 500000/100
-# variable nrestart equal ${nsteps}/10
-
-variable temp equal 300.0
-variable press equal 1.0
-
-neighbor 2.0 bin
-
-timestep 2.0
-
-# velocity all create ${temp} 12345
-
-thermo_style multi
-thermo ${nprint}
-thermo 1000
-
-fix fSHAKE all shake 0.0001 20 ${nprint} b 2 4 5 a 6
-fix fSHAKE all shake 0.0001 20 1000 b 2 4 5 a 6
-  1 = # of size 2 clusters
-  0 = # of size 3 clusters
-  2 = # of size 4 clusters
-  360 = # of frozen angles
-
-fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500
-fix fNPT all npt temp 300 ${temp} 100 iso ${press} ${press} 500
-fix fNPT all npt temp 300 300 100 iso ${press} ${press} 500
-fix fNPT all npt temp 300 300 100 iso 1 ${press} 500
-fix fNPT all npt temp 300 300 100 iso 1 1 500
-
-run 100000
-PPPM initialization ...
-  G vector (1/distance) = 0.270213
-  grid = 15 15 15
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.0169033
-  estimated relative force accuracy = 5.09037e-05
-  using double precision FFTs
-  3d grid and FFT values/proc = 2744 512
-SHAKE stats (type/ave/delta) on step 0
-  2 1.09 4.99625e-06
-  4 0.945001 0
-  5 1 1.58341e-05
-  6 109.47 0.0012593
-Memory usage per processor = 9.53747 Mbytes
----------------- Step        0 ----- CPU =      0.0000 (sec) ----------------
-TotEng   =      -236.7999 KinEng   =         0.0000 Temp     =         0.0000 
-PotEng   =      -236.7999 E_bond   =         0.0000 E_angle  =         0.3094 
-E_dihed  =         0.0001 E_impro  =         0.0000 E_vdwl   =      -192.9285 
-E_coul   =     19402.7702 E_long   =    -19446.9511 Press    =       406.6448 
-Volume   =     19438.0383 
-SHAKE stats (type/ave/delta) on step 1000
-  2 1.08999 1.15002e-08
-  4 0.944994 0
-  5 0.999995 4.80929e-06
-  6 109.47 0.000491039
----------------- Step     1000 ----- CPU =      2.4078 (sec) ----------------
-TotEng   =     -3217.9123 KinEng   =       652.5200 Temp     =       301.2481 
-PotEng   =     -3870.4323 E_bond   =         0.0078 E_angle  =         0.3221 
-E_dihed  =         0.0150 E_impro  =         0.0000 E_vdwl   =       783.1596 
-E_coul   =     14994.7334 E_long   =    -19648.6702 Press    =       549.1741 
-Volume   =     12042.4531 
-SHAKE stats (type/ave/delta) on step 2000
-  2 1.08988 1.67967e-07
-  4 0.944898 0
-  5 0.999894 4.93373e-06
-  6 109.47 0.000452483
----------------- Step     2000 ----- CPU =      4.9568 (sec) ----------------
-TotEng   =     -3332.7672 KinEng   =       636.0068 Temp     =       293.6245 
-PotEng   =     -3968.7740 E_bond   =         0.0180 E_angle  =         1.1327 
-E_dihed  =         0.0508 E_impro  =         0.0000 E_vdwl   =       750.6768 
-E_coul   =     14928.0558 E_long   =    -19648.7081 Press    =      -354.5979 
-Volume   =     11260.1480 
-SHAKE stats (type/ave/delta) on step 3000
-  2 1.0899 1.40781e-07
-  4 0.944912 0
-  5 0.999908 5.24581e-06
-  6 109.47 0.000425396
----------------- Step     3000 ----- CPU =      7.5873 (sec) ----------------
-TotEng   =     -3353.9381 KinEng   =       623.5220 Temp     =       287.8606 
-PotEng   =     -3977.4601 E_bond   =         0.0813 E_angle  =         0.8822 
-E_dihed  =         1.1778 E_impro  =         0.0000 E_vdwl   =       754.5693 
-E_coul   =     14913.5131 E_long   =    -19647.6839 Press    =      -605.9009 
-Volume   =     11277.8637 
-SHAKE stats (type/ave/delta) on step 4000
-  2 1.08995 3.09747e-07
-  4 0.944953 0
-  5 0.999951 5.0402e-06
-  6 109.47 0.00052059
----------------- Step     4000 ----- CPU =     10.2962 (sec) ----------------
-TotEng   =     -3344.1961 KinEng   =       657.3739 Temp     =       303.4890 
-PotEng   =     -4001.5700 E_bond   =         0.3067 E_angle  =         1.0566 
-E_dihed  =         0.0662 E_impro  =         0.0000 E_vdwl   =       799.6622 
-E_coul   =     14849.7418 E_long   =    -19652.4036 Press    =       415.6542 
-Volume   =     11042.5299 
-SHAKE stats (type/ave/delta) on step 5000
-  2 1.09002 1.88652e-07
-  4 0.945017 1.11022e-16
-  5 1.00002 7.5027e-06
-  6 109.47 0.000605716
----------------- Step     5000 ----- CPU =     13.0506 (sec) ----------------
-TotEng   =     -3329.4020 KinEng   =       668.8162 Temp     =       308.7715 
-PotEng   =     -3998.2182 E_bond   =         0.6560 E_angle  =         0.6876 
-E_dihed  =         0.1921 E_impro  =         0.0000 E_vdwl   =       762.8239 
-E_coul   =     14887.4371 E_long   =    -19650.0149 Press    =      -266.3436 
-Volume   =     11070.5412 
-SHAKE stats (type/ave/delta) on step 6000
-  2 1.09 3.62941e-07
-  4 0.945001 0
-  5 1 4.5458e-06
-  6 109.47 0.000427657
----------------- Step     6000 ----- CPU =     15.8118 (sec) ----------------
-TotEng   =     -3399.7604 KinEng   =       627.3639 Temp     =       289.6343 
-PotEng   =     -4027.1243 E_bond   =         1.0917 E_angle  =         1.5339 
-E_dihed  =         1.6562 E_impro  =         0.0000 E_vdwl   =       737.5998 
-E_coul   =     14882.5116 E_long   =    -19651.5175 Press    =      -700.5427 
-Volume   =     10927.8549 
-SHAKE stats (type/ave/delta) on step 7000
-  2 1.09004 3.49321e-07
-  4 0.945038 0
-  5 1.00004 3.85608e-06
-  6 109.47 0.000367893
----------------- Step     7000 ----- CPU =     18.5292 (sec) ----------------
-TotEng   =     -3277.7424 KinEng   =       701.4521 Temp     =       323.8385 
-PotEng   =     -3979.1946 E_bond   =         1.3566 E_angle  =         1.2862 
-E_dihed  =         1.4763 E_impro  =         0.0000 E_vdwl   =       782.5368 
-E_coul   =     14884.4580 E_long   =    -19650.3085 Press    =       618.9891 
-Volume   =     10922.0887 
-SHAKE stats (type/ave/delta) on step 8000
-  2 1.09 1.09982e-06
-  4 0.945 0
-  5 1 8.88099e-06
-  6 109.47 0.000771179
----------------- Step     8000 ----- CPU =     21.2993 (sec) ----------------
-TotEng   =     -3275.6623 KinEng   =       682.2747 Temp     =       314.9849 
-PotEng   =     -3957.9370 E_bond   =         0.5256 E_angle  =         1.3297 
-E_dihed  =         0.5502 E_impro  =         0.0000 E_vdwl   =       764.4418 
-E_coul   =     14925.9387 E_long   =    -19650.7230 Press    =       267.6285 
-Volume   =     11144.5971 
-SHAKE stats (type/ave/delta) on step 9000
-  2 1.09013 8.30916e-07
-  4 0.945116 0
-  5 1.00012 3.9234e-06
-  6 109.47 0.000400096
----------------- Step     9000 ----- CPU =     24.0954 (sec) ----------------
-TotEng   =     -3253.4290 KinEng   =       687.1937 Temp     =       317.2558 
-PotEng   =     -3940.6227 E_bond   =         0.1820 E_angle  =         1.9554 
-E_dihed  =         0.3348 E_impro  =         0.0000 E_vdwl   =       745.2296 
-E_coul   =     14961.6400 E_long   =    -19649.9645 Press    =       106.0587 
-Volume   =     10978.0177 
-SHAKE stats (type/ave/delta) on step 10000
-  2 1.09 2.03614e-07
-  4 0.944997 0
-  5 0.999998 3.67878e-06
-  6 109.47 0.000368998
----------------- Step    10000 ----- CPU =     26.8270 (sec) ----------------
-TotEng   =     -3338.0512 KinEng   =       657.2942 Temp     =       303.4522 
-PotEng   =     -3995.3454 E_bond   =         1.1957 E_angle  =         0.5646 
-E_dihed  =         1.1543 E_impro  =         0.0000 E_vdwl   =       695.8693 
-E_coul   =     14955.4315 E_long   =    -19649.5608 Press    =     -1133.7227 
-Volume   =     10852.5093 
-SHAKE stats (type/ave/delta) on step 11000
-  2 1.08995 2.6884e-07
-  4 0.944955 1.22125e-15
-  5 0.999954 5.0581e-06
-  6 109.47 0.000475887
----------------- Step    11000 ----- CPU =     29.6983 (sec) ----------------
-TotEng   =     -3343.6505 KinEng   =       635.5980 Temp     =       293.4357 
-PotEng   =     -3979.2485 E_bond   =         1.2138 E_angle  =         2.0145 
-E_dihed  =         0.0838 E_impro  =         0.0000 E_vdwl   =       787.6886 
-E_coul   =     14878.3322 E_long   =    -19648.5814 Press    =       584.7587 
-Volume   =     11041.9176 
-SHAKE stats (type/ave/delta) on step 12000
-  2 1.08999 3.22975e-07
-  4 0.944989 0
-  5 0.99999 4.62125e-06
-  6 109.47 0.000472431
----------------- Step    12000 ----- CPU =     32.6082 (sec) ----------------
-TotEng   =     -3408.9593 KinEng   =       632.9036 Temp     =       292.1918 
-PotEng   =     -4041.8629 E_bond   =         0.1483 E_angle  =         4.0967 
-E_dihed  =         1.7820 E_impro  =         0.0000 E_vdwl   =       780.4196 
-E_coul   =     14822.3902 E_long   =    -19650.6997 Press    =      -264.3819 
-Volume   =     11044.2865 
-SHAKE stats (type/ave/delta) on step 13000
-  2 1.08993 3.75872e-06
-  4 0.944936 0
-  5 0.999932 1.13396e-05
-  6 109.47 0.0012135
----------------- Step    13000 ----- CPU =     35.5989 (sec) ----------------
-TotEng   =     -3358.7575 KinEng   =       649.9023 Temp     =       300.0395 
-PotEng   =     -4008.6597 E_bond   =         0.2769 E_angle  =         1.6738 
-E_dihed  =         0.9313 E_impro  =         0.0000 E_vdwl   =       782.3699 
-E_coul   =     14853.8677 E_long   =    -19647.7794 Press    =       109.8816 
-Volume   =     11042.7551 
-SHAKE stats (type/ave/delta) on step 14000
-  2 1.09001 1.91694e-06
-  4 0.945012 0
-  5 1.00001 1.37869e-05
-  6 109.47 0.00113667
----------------- Step    14000 ----- CPU =     38.5543 (sec) ----------------
-TotEng   =     -3341.6791 KinEng   =       656.2381 Temp     =       302.9646 
-PotEng   =     -3997.9172 E_bond   =         0.1703 E_angle  =         3.5813 
-E_dihed  =         0.1498 E_impro  =         0.0000 E_vdwl   =       773.3285 
-E_coul   =     14873.8705 E_long   =    -19649.0177 Press    =       113.0673 
-Volume   =     10977.8483 
-SHAKE stats (type/ave/delta) on step 15000
-  2 1.09002 8.74147e-07
-  4 0.945015 0
-  5 1.00002 7.53763e-06
-  6 109.47 0.000719878
----------------- Step    15000 ----- CPU =     41.4642 (sec) ----------------
-TotEng   =     -3355.0683 KinEng   =       644.8247 Temp     =       297.6954 
-PotEng   =     -3999.8930 E_bond   =         0.0112 E_angle  =         2.2050 
-E_dihed  =         0.0885 E_impro  =         0.0000 E_vdwl   =       744.0030 
-E_coul   =     14905.3339 E_long   =    -19651.5346 Press    =      -412.3518 
-Volume   =     10967.7501 
-SHAKE stats (type/ave/delta) on step 16000
-  2 1.09004 8.49066e-07
-  4 0.945035 0
-  5 1.00004 6.77636e-06
-  6 109.47 0.000563811
----------------- Step    16000 ----- CPU =     44.3274 (sec) ----------------
-TotEng   =     -3333.4172 KinEng   =       659.7653 Temp     =       304.5930 
-PotEng   =     -3993.1825 E_bond   =         0.0368 E_angle  =         4.5594 
-E_dihed  =         0.3091 E_impro  =         0.0000 E_vdwl   =       733.0931 
-E_coul   =     14919.8756 E_long   =    -19651.0565 Press    =      -476.9490 
-Volume   =     10842.3618 
-SHAKE stats (type/ave/delta) on step 17000
-  2 1.09007 4.02556e-07
-  4 0.94506 0
-  5 1.00006 6.28564e-06
-  6 109.47 0.000483654
----------------- Step    17000 ----- CPU =     47.2279 (sec) ----------------
-TotEng   =     -3342.0915 KinEng   =       671.3960 Temp     =       309.9625 
-PotEng   =     -4013.4875 E_bond   =         0.1839 E_angle  =         1.9810 
-E_dihed  =         0.3354 E_impro  =         0.0000 E_vdwl   =       808.8125 
-E_coul   =     14825.0393 E_long   =    -19649.8395 Press    =       816.7787 
-Volume   =     10882.2536 
-SHAKE stats (type/ave/delta) on step 18000
-  2 1.09013 4.96135e-07
-  4 0.945111 1.55431e-15
-  5 1.00012 5.26621e-06
-  6 109.47 0.000441323
----------------- Step    18000 ----- CPU =     50.0967 (sec) ----------------
-TotEng   =     -3323.1081 KinEng   =       632.8776 Temp     =       292.1798 
-PotEng   =     -3955.9858 E_bond   =         0.0809 E_angle  =         0.9757 
-E_dihed  =         1.1387 E_impro  =         0.0000 E_vdwl   =       765.6506 
-E_coul   =     14924.9728 E_long   =    -19648.8044 Press    =       219.3952 
-Volume   =     11091.2723 
-SHAKE stats (type/ave/delta) on step 19000
-  2 1.0901 2.89551e-06
-  4 0.94509 0
-  5 1.0001 1.19025e-05
-  6 109.47 0.000853968
----------------- Step    19000 ----- CPU =     52.9821 (sec) ----------------
-TotEng   =     -3379.6348 KinEng   =       657.4941 Temp     =       303.5445 
-PotEng   =     -4037.1288 E_bond   =         0.3501 E_angle  =         2.6780 
-E_dihed  =         0.4627 E_impro  =         0.0000 E_vdwl   =       836.3367 
-E_coul   =     14771.3574 E_long   =    -19648.3137 Press    =      1099.0038 
-Volume   =     10858.3356 
-SHAKE stats (type/ave/delta) on step 20000
-  2 1.08991 1.14671e-06
-  4 0.944924 5.55112e-16
-  5 0.999921 5.53079e-06
-  6 109.47 0.000464729
----------------- Step    20000 ----- CPU =     55.8639 (sec) ----------------
-TotEng   =     -3323.6005 KinEng   =       667.1655 Temp     =       308.0094 
-PotEng   =     -3990.7660 E_bond   =         0.4638 E_angle  =         3.0360 
-E_dihed  =         1.1158 E_impro  =         0.0000 E_vdwl   =       753.4071 
-E_coul   =     14901.5474 E_long   =    -19650.3362 Press    =      -152.1080 
-Volume   =     10939.9242 
-SHAKE stats (type/ave/delta) on step 21000
-  2 1.08999 4.99356e-07
-  4 0.944987 0
-  5 0.999987 4.43594e-06
-  6 109.47 0.000455897
----------------- Step    21000 ----- CPU =     58.7526 (sec) ----------------
-TotEng   =     -3311.4700 KinEng   =       671.1729 Temp     =       309.8595 
-PotEng   =     -3982.6428 E_bond   =         0.0436 E_angle  =         2.7489 
-E_dihed  =         0.9616 E_impro  =         0.0000 E_vdwl   =       814.6897 
-E_coul   =     14850.1843 E_long   =    -19651.2708 Press    =      1537.8657 
-Volume   =     10752.9291 
-SHAKE stats (type/ave/delta) on step 22000
-  2 1.09005 9.96198e-07
-  4 0.94504 0
-  5 1.00004 7.8567e-06
-  6 109.47 0.00127517
----------------- Step    22000 ----- CPU =     61.6361 (sec) ----------------
-TotEng   =     -3322.1196 KinEng   =       642.4856 Temp     =       296.6155 
-PotEng   =     -3964.6052 E_bond   =         0.4329 E_angle  =         3.1230 
-E_dihed  =         0.4583 E_impro  =         0.0000 E_vdwl   =       760.4664 
-E_coul   =     14922.3869 E_long   =    -19651.4727 Press    =      -232.1732 
-Volume   =     11279.8369 
-SHAKE stats (type/ave/delta) on step 23000
-  2 1.09004 1.76487e-06
-  4 0.945035 0
-  5 1.00004 6.14797e-06
-  6 109.47 0.000594824
----------------- Step    23000 ----- CPU =     64.4384 (sec) ----------------
-TotEng   =     -3320.6909 KinEng   =       672.4120 Temp     =       310.4316 
-PotEng   =     -3993.1029 E_bond   =         0.2273 E_angle  =         2.9497 
-E_dihed  =         0.7470 E_impro  =         0.0000 E_vdwl   =       777.3663 
-E_coul   =     14875.4508 E_long   =    -19649.8441 Press    =       693.2605 
-Volume   =     10755.5734 
-SHAKE stats (type/ave/delta) on step 24000
-  2 1.0901 2.27798e-06
-  4 0.945093 0
-  5 1.0001 1.18431e-05
-  6 109.47 0.00102309
----------------- Step    24000 ----- CPU =     67.2307 (sec) ----------------
-TotEng   =     -3345.0045 KinEng   =       638.4695 Temp     =       294.7614 
-PotEng   =     -3983.4739 E_bond   =         0.0878 E_angle  =         3.8329 
-E_dihed  =         0.1459 E_impro  =         0.0000 E_vdwl   =       769.4060 
-E_coul   =     14893.2221 E_long   =    -19650.1686 Press    =       387.7248 
-Volume   =     10764.7144 
-SHAKE stats (type/ave/delta) on step 25000
-  2 1.09002 3.46079e-07
-  4 0.94502 0
-  5 1.00002 3.92959e-06
-  6 109.47 0.000357799
----------------- Step    25000 ----- CPU =     69.9819 (sec) ----------------
-TotEng   =     -3400.8492 KinEng   =       653.1481 Temp     =       301.5380 
-PotEng   =     -4053.9973 E_bond   =         0.0765 E_angle  =         1.1034 
-E_dihed  =         2.1173 E_impro  =         0.0000 E_vdwl   =       754.7374 
-E_coul   =     14839.6671 E_long   =    -19651.6990 Press    =      -686.0974 
-Volume   =     10943.1181 
-SHAKE stats (type/ave/delta) on step 26000
-  2 1.08982 3.52324e-06
-  4 0.944843 0
-  5 0.999832 8.69253e-06
-  6 109.47 0.000811171
----------------- Step    26000 ----- CPU =     72.7935 (sec) ----------------
-TotEng   =     -3343.9100 KinEng   =       636.5672 Temp     =       293.8832 
-PotEng   =     -3980.4773 E_bond   =         0.6973 E_angle  =         2.0124 
-E_dihed  =         0.3292 E_impro  =         0.0000 E_vdwl   =       786.6682 
-E_coul   =     14878.6484 E_long   =    -19648.8327 Press    =       738.0781 
-Volume   =     10799.3732 
-SHAKE stats (type/ave/delta) on step 27000
-  2 1.09 4.49165e-07
-  4 0.944996 0
-  5 0.999997 5.18712e-06
-  6 109.47 0.000414716
----------------- Step    27000 ----- CPU =     75.6099 (sec) ----------------
-TotEng   =     -3308.2354 KinEng   =       667.8030 Temp     =       308.3038 
-PotEng   =     -3976.0384 E_bond   =         0.6901 E_angle  =         2.8404 
-E_dihed  =         2.5171 E_impro  =         0.0000 E_vdwl   =       684.8857 
-E_coul   =     14984.4501 E_long   =    -19651.4219 Press    =     -1511.8262 
-Volume   =     11145.2058 
-SHAKE stats (type/ave/delta) on step 28000
-  2 1.09006 1.18592e-06
-  4 0.94505 0
-  5 1.00005 5.59568e-06
-  6 109.47 0.00056615
----------------- Step    28000 ----- CPU =     78.3705 (sec) ----------------
-TotEng   =     -3357.4735 KinEng   =       632.7497 Temp     =       292.1207 
-PotEng   =     -3990.2232 E_bond   =         0.9005 E_angle  =         3.2025 
-E_dihed  =         0.4364 E_impro  =         0.0000 E_vdwl   =       733.1482 
-E_coul   =     14921.4433 E_long   =    -19649.3540 Press    =      -530.0229 
-Volume   =     10897.7357 
-SHAKE stats (type/ave/delta) on step 29000
-  2 1.09001 8.02182e-07
-  4 0.945011 0
-  5 1.00001 4.08009e-06
-  6 109.47 0.000421482
----------------- Step    29000 ----- CPU =     81.1462 (sec) ----------------
-TotEng   =     -3316.6148 KinEng   =       646.0184 Temp     =       298.2465 
-PotEng   =     -3962.6332 E_bond   =         0.3347 E_angle  =         2.2213 
-E_dihed  =         2.0474 E_impro  =         0.0000 E_vdwl   =       777.2786 
-E_coul   =     14905.4452 E_long   =    -19649.9604 Press    =       442.6397 
-Volume   =     11051.7613 
-SHAKE stats (type/ave/delta) on step 30000
-  2 1.08995 1.58859e-06
-  4 0.944959 0
-  5 0.999958 5.28533e-06
-  6 109.47 0.000482186
----------------- Step    30000 ----- CPU =     83.9011 (sec) ----------------
-TotEng   =     -3326.6443 KinEng   =       666.1477 Temp     =       307.5395 
-PotEng   =     -3992.7920 E_bond   =         0.1304 E_angle  =         4.1951 
-E_dihed  =         1.6753 E_impro  =         0.0000 E_vdwl   =       765.3654 
-E_coul   =     14884.9052 E_long   =    -19649.0635 Press    =      -320.6762 
-Volume   =     11139.0340 
-SHAKE stats (type/ave/delta) on step 31000
-  2 1.08992 1.22153e-06
-  4 0.944933 0
-  5 0.99993 4.15258e-06
-  6 109.47 0.000401312
----------------- Step    31000 ----- CPU =     86.6145 (sec) ----------------
-TotEng   =     -3286.8069 KinEng   =       642.4821 Temp     =       296.6139 
-PotEng   =     -3929.2890 E_bond   =         0.2603 E_angle  =         2.5284 
-E_dihed  =         0.7550 E_impro  =         0.0000 E_vdwl   =       693.5106 
-E_coul   =     15023.5707 E_long   =    -19649.9140 Press    =     -1162.7936 
-Volume   =     11292.8658 
-SHAKE stats (type/ave/delta) on step 32000
-  2 1.08985 1.85508e-06
-  4 0.944866 0
-  5 0.999859 7.48776e-06
-  6 109.47 0.000721311
----------------- Step    32000 ----- CPU =     89.3949 (sec) ----------------
-TotEng   =     -3320.5533 KinEng   =       643.5355 Temp     =       297.1002 
-PotEng   =     -3964.0888 E_bond   =         1.0796 E_angle  =         2.4685 
-E_dihed  =         0.7515 E_impro  =         0.0000 E_vdwl   =       753.0999 
-E_coul   =     14928.8024 E_long   =    -19650.2906 Press    =      -150.5866 
-Volume   =     10979.9120 
-SHAKE stats (type/ave/delta) on step 33000
-  2 1.09005 9.58567e-07
-  4 0.945042 0
-  5 1.00005 1.01902e-05
-  6 109.47 0.00066764
----------------- Step    33000 ----- CPU =     92.1397 (sec) ----------------
-TotEng   =     -3326.0919 KinEng   =       655.4132 Temp     =       302.5838 
-PotEng   =     -3981.5051 E_bond   =         0.6341 E_angle  =         2.2089 
-E_dihed  =         0.1787 E_impro  =         0.0000 E_vdwl   =       747.7887 
-E_coul   =     14917.8028 E_long   =    -19650.1183 Press    =      -552.4992 
-Volume   =     11325.5626 
-SHAKE stats (type/ave/delta) on step 34000
-  2 1.08994 1.25145e-06
-  4 0.944951 0
-  5 0.999949 6.8338e-06
-  6 109.47 0.000761199
----------------- Step    34000 ----- CPU =     95.0195 (sec) ----------------
-TotEng   =     -3347.9625 KinEng   =       633.4703 Temp     =       292.4534 
-PotEng   =     -3981.4328 E_bond   =         0.1431 E_angle  =         4.0331 
-E_dihed  =         0.3496 E_impro  =         0.0000 E_vdwl   =       832.2229 
-E_coul   =     14827.0415 E_long   =    -19645.2229 Press    =      1542.8300 
-Volume   =     10949.1060 
-SHAKE stats (type/ave/delta) on step 35000
-  2 1.09002 1.78235e-06
-  4 0.945019 0
-  5 1.00002 8.9064e-06
-  6 109.47 0.000789419
----------------- Step    35000 ----- CPU =     97.7046 (sec) ----------------
-TotEng   =     -3297.7620 KinEng   =       673.6980 Temp     =       311.0253 
-PotEng   =     -3971.4600 E_bond   =         0.8471 E_angle  =         2.1768 
-E_dihed  =         0.0894 E_impro  =         0.0000 E_vdwl   =       731.5289 
-E_coul   =     14944.6770 E_long   =    -19650.7793 Press    =      -502.4334 
-Volume   =     11076.9061 
-SHAKE stats (type/ave/delta) on step 36000
-  2 1.08997 3.95346e-06
-  4 0.944973 0
-  5 0.999972 8.12969e-06
-  6 109.47 0.000675075
----------------- Step    36000 ----- CPU =    100.4789 (sec) ----------------
-TotEng   =     -3328.2729 KinEng   =       648.4538 Temp     =       299.3708 
-PotEng   =     -3976.7267 E_bond   =         0.6243 E_angle  =         3.2058 
-E_dihed  =         0.3869 E_impro  =         0.0000 E_vdwl   =       781.9091 
-E_coul   =     14886.7658 E_long   =    -19649.6186 Press    =       436.4975 
-Volume   =     10969.4431 
-SHAKE stats (type/ave/delta) on step 37000
-  2 1.09013 2.03767e-06
-  4 0.945111 0
-  5 1.00012 1.32046e-05
-  6 109.47 0.00144946
----------------- Step    37000 ----- CPU =    103.2527 (sec) ----------------
-TotEng   =     -3254.3336 KinEng   =       659.1419 Temp     =       304.3052 
-PotEng   =     -3913.4755 E_bond   =         0.4454 E_angle  =         3.0213 
-E_dihed  =         1.3350 E_impro  =         0.0000 E_vdwl   =       804.7771 
-E_coul   =     14926.4498 E_long   =    -19649.5041 Press    =      1465.6736 
-Volume   =     10904.8642 
-SHAKE stats (type/ave/delta) on step 38000
-  2 1.08992 3.27256e-06
-  4 0.944934 0
-  5 0.999931 9.94233e-06
-  6 109.47 0.000916478
----------------- Step    38000 ----- CPU =    105.9819 (sec) ----------------
-TotEng   =     -3346.7288 KinEng   =       679.0574 Temp     =       313.4996 
-PotEng   =     -4025.7861 E_bond   =         0.9557 E_angle  =         2.9194 
-E_dihed  =         0.3538 E_impro  =         0.0000 E_vdwl   =       763.9194 
-E_coul   =     14856.9512 E_long   =    -19650.8856 Press    =        15.9118 
-Volume   =     10894.5920 
-SHAKE stats (type/ave/delta) on step 39000
-  2 1.08991 1.70912e-06
-  4 0.944928 0
-  5 0.999919 8.44267e-06
-  6 109.47 0.000643911
----------------- Step    39000 ----- CPU =    108.7624 (sec) ----------------
-TotEng   =     -3390.9837 KinEng   =       627.6793 Temp     =       289.7799 
-PotEng   =     -4018.6631 E_bond   =         0.1727 E_angle  =         4.4610 
-E_dihed  =         0.6430 E_impro  =         0.0000 E_vdwl   =       767.6392 
-E_coul   =     14860.7058 E_long   =    -19652.2848 Press    =      -100.7552 
-Volume   =     10944.5402 
-SHAKE stats (type/ave/delta) on step 40000
-  2 1.09003 1.26924e-06
-  4 0.945028 0
-  5 1.00003 1.47204e-05
-  6 109.47 0.00114625
----------------- Step    40000 ----- CPU =    111.5463 (sec) ----------------
-TotEng   =     -3303.3352 KinEng   =       676.0197 Temp     =       312.0972 
-PotEng   =     -3979.3549 E_bond   =         0.0436 E_angle  =         4.2183 
-E_dihed  =         2.9994 E_impro  =         0.0000 E_vdwl   =       733.6119 
-E_coul   =     14930.1106 E_long   =    -19650.3388 Press    =      -578.3384 
-Volume   =     11047.6607 
-SHAKE stats (type/ave/delta) on step 41000
-  2 1.08992 1.11256e-06
-  4 0.944933 0
-  5 0.99993 7.27512e-06
-  6 109.47 0.000690934
----------------- Step    41000 ----- CPU =    114.3167 (sec) ----------------
-TotEng   =     -3384.2211 KinEng   =       631.1231 Temp     =       291.3698 
-PotEng   =     -4015.3442 E_bond   =         0.6045 E_angle  =         1.1257 
-E_dihed  =         1.4672 E_impro  =         0.0000 E_vdwl   =       752.6557 
-E_coul   =     14878.4934 E_long   =    -19649.6908 Press    =      -317.1641 
-Volume   =     10800.2602 
-SHAKE stats (type/ave/delta) on step 42000
-  2 1.08993 6.81004e-07
-  4 0.944936 0
-  5 0.999933 7.76801e-06
-  6 109.47 0.000556266
----------------- Step    42000 ----- CPU =    117.0391 (sec) ----------------
-TotEng   =     -3358.6852 KinEng   =       626.8848 Temp     =       289.4131 
-PotEng   =     -3985.5700 E_bond   =         0.2024 E_angle  =         4.4950 
-E_dihed  =         0.3259 E_impro  =         0.0000 E_vdwl   =       764.3603 
-E_coul   =     14894.1019 E_long   =    -19649.0555 Press    =        78.7524 
-Volume   =     11004.1719 
-SHAKE stats (type/ave/delta) on step 43000
-  2 1.09008 3.08005e-07
-  4 0.945073 0
-  5 1.00008 4.52546e-06
-  6 109.47 0.000434336
----------------- Step    43000 ----- CPU =    119.8131 (sec) ----------------
-TotEng   =     -3345.7249 KinEng   =       654.7836 Temp     =       302.2931 
-PotEng   =     -4000.5085 E_bond   =         0.0409 E_angle  =         2.4010 
-E_dihed  =         2.1471 E_impro  =         0.0000 E_vdwl   =       796.6377 
-E_coul   =     14847.6065 E_long   =    -19649.3416 Press    =       537.6770 
-Volume   =     10913.0090 
-SHAKE stats (type/ave/delta) on step 44000
-  2 1.09008 1.36584e-06
-  4 0.945066 0
-  5 1.00007 1.18073e-05
-  6 109.47 0.000969058
----------------- Step    44000 ----- CPU =    122.5705 (sec) ----------------
-TotEng   =     -3399.1599 KinEng   =       619.0868 Temp     =       285.8130 
-PotEng   =     -4018.2467 E_bond   =         0.2303 E_angle  =         4.2294 
-E_dihed  =         1.1526 E_impro  =         0.0000 E_vdwl   =       828.3768 
-E_coul   =     14799.1394 E_long   =    -19651.3753 Press    =      1196.3314 
-Volume   =     10780.7881 
-SHAKE stats (type/ave/delta) on step 45000
-  2 1.09001 6.26693e-07
-  4 0.945006 0
-  5 1.00001 5.25906e-06
-  6 109.47 0.000520095
----------------- Step    45000 ----- CPU =    125.4078 (sec) ----------------
-TotEng   =     -3304.3671 KinEng   =       649.1222 Temp     =       299.6794 
-PotEng   =     -3953.4893 E_bond   =         0.6637 E_angle  =         4.4704 
-E_dihed  =         1.4889 E_impro  =         0.0000 E_vdwl   =       721.9330 
-E_coul   =     14967.6276 E_long   =    -19649.6729 Press    =      -562.2744 
-Volume   =     11029.3559 
-SHAKE stats (type/ave/delta) on step 46000
-  2 1.08993 2.05517e-06
-  4 0.944941 1.66533e-15
-  5 0.999938 4.82683e-06
-  6 109.47 0.000478335
----------------- Step    46000 ----- CPU =    128.1250 (sec) ----------------
-TotEng   =     -3353.1232 KinEng   =       611.0273 Temp     =       282.0922 
-PotEng   =     -3964.1506 E_bond   =         0.1752 E_angle  =         4.1814 
-E_dihed  =         0.1173 E_impro  =         0.0000 E_vdwl   =       759.9704 
-E_coul   =     14920.1018 E_long   =    -19648.6967 Press    =      -219.0682 
-Volume   =     11239.7337 
-SHAKE stats (type/ave/delta) on step 47000
-  2 1.08999 5.68544e-07
-  4 0.944993 0
-  5 0.999994 6.47624e-06
-  6 109.47 0.000533807
----------------- Step    47000 ----- CPU =    130.9137 (sec) ----------------
-TotEng   =     -3349.4226 KinEng   =       641.2903 Temp     =       296.0637 
-PotEng   =     -3990.7129 E_bond   =         0.3184 E_angle  =         5.4203 
-E_dihed  =         0.0335 E_impro  =         0.0000 E_vdwl   =       824.6761 
-E_coul   =     14829.0748 E_long   =    -19650.2360 Press    =      1236.0102 
-Volume   =     10795.1706 
-SHAKE stats (type/ave/delta) on step 48000
-  2 1.09006 4.03585e-06
-  4 0.945049 0
-  5 1.00005 6.80503e-06
-  6 109.47 0.000542252
----------------- Step    48000 ----- CPU =    133.6645 (sec) ----------------
-TotEng   =     -3341.1105 KinEng   =       633.7689 Temp     =       292.5913 
-PotEng   =     -3974.8793 E_bond   =         0.1186 E_angle  =         2.3109 
-E_dihed  =         0.3743 E_impro  =         0.0000 E_vdwl   =       779.4490 
-E_coul   =     14893.7042 E_long   =    -19650.8364 Press    =      -111.4783 
-Volume   =     11123.6991 
-SHAKE stats (type/ave/delta) on step 49000
-  2 1.09006 2.40959e-07
-  4 0.945052 0
-  5 1.00006 4.69122e-06
-  6 109.47 0.000358664
----------------- Step    49000 ----- CPU =    136.4141 (sec) ----------------
-TotEng   =     -3411.4197 KinEng   =       640.8757 Temp     =       295.8722 
-PotEng   =     -4052.2953 E_bond   =         0.7926 E_angle  =         3.3549 
-E_dihed  =         0.0558 E_impro  =         0.0000 E_vdwl   =       790.6068 
-E_coul   =     14803.5629 E_long   =    -19650.6684 Press    =      -275.9105 
-Volume   =     11093.5370 
-SHAKE stats (type/ave/delta) on step 50000
-  2 1.08998 1.05948e-05
-  4 0.944986 0
-  5 0.999986 1.33278e-05
-  6 109.47 0.00114061
----------------- Step    50000 ----- CPU =    139.1352 (sec) ----------------
-TotEng   =     -3312.1277 KinEng   =       675.6043 Temp     =       311.9054 
-PotEng   =     -3987.7320 E_bond   =         0.9279 E_angle  =         1.9885 
-E_dihed  =         0.2728 E_impro  =         0.0000 E_vdwl   =       774.2190 
-E_coul   =     14884.8654 E_long   =    -19650.0055 Press    =       343.0839 
-Volume   =     11049.2536 
-SHAKE stats (type/ave/delta) on step 51000
-  2 1.09007 2.22981e-06
-  4 0.945063 0
-  5 1.00007 7.85451e-06
-  6 109.47 0.000500539
----------------- Step    51000 ----- CPU =    141.8967 (sec) ----------------
-TotEng   =     -3365.2623 KinEng   =       638.5262 Temp     =       294.7876 
-PotEng   =     -4003.7884 E_bond   =         0.4405 E_angle  =         3.5182 
-E_dihed  =         0.2514 E_impro  =         0.0000 E_vdwl   =       749.3703 
-E_coul   =     14893.2972 E_long   =    -19650.6660 Press    =      -531.0686 
-Volume   =     11057.3657 
-SHAKE stats (type/ave/delta) on step 52000
-  2 1.09001 1.22166e-06
-  4 0.945009 0
-  5 1.00001 5.0169e-06
-  6 109.47 0.000412033
----------------- Step    52000 ----- CPU =    144.6637 (sec) ----------------
-TotEng   =     -3335.9061 KinEng   =       652.6648 Temp     =       301.3149 
-PotEng   =     -3988.5709 E_bond   =         0.7313 E_angle  =         3.8341 
-E_dihed  =         0.3489 E_impro  =         0.0000 E_vdwl   =       768.7203 
-E_coul   =     14889.7335 E_long   =    -19651.9390 Press    =      -369.7171 
-Volume   =     11212.7909 
-SHAKE stats (type/ave/delta) on step 53000
-  2 1.08998 1.85176e-06
-  4 0.944979 0
-  5 0.999978 7.26929e-06
-  6 109.47 0.0007596
----------------- Step    53000 ----- CPU =    147.4599 (sec) ----------------
-TotEng   =     -3336.3387 KinEng   =       640.4052 Temp     =       295.6550 
-PotEng   =     -3976.7439 E_bond   =         0.4760 E_angle  =         3.9729 
-E_dihed  =         0.3578 E_impro  =         0.0000 E_vdwl   =       765.1925 
-E_coul   =     14903.4203 E_long   =    -19650.1635 Press    =        91.8856 
-Volume   =     10971.4456 
-SHAKE stats (type/ave/delta) on step 54000
-  2 1.09 9.9329e-08
-  4 0.944996 0
-  5 0.999997 3.49847e-06
-  6 109.47 0.00037444
----------------- Step    54000 ----- CPU =    150.2394 (sec) ----------------
-TotEng   =     -3340.5054 KinEng   =       645.4296 Temp     =       297.9747 
-PotEng   =     -3985.9351 E_bond   =         0.5807 E_angle  =         6.2144 
-E_dihed  =         0.3612 E_impro  =         0.0000 E_vdwl   =       723.1469 
-E_coul   =     14930.8272 E_long   =    -19647.0655 Press    =      -457.8876 
-Volume   =     10887.7486 
-SHAKE stats (type/ave/delta) on step 55000
-  2 1.08998 1.81723e-07
-  4 0.944983 0
-  5 0.999983 4.02764e-06
-  6 109.47 0.000381373
----------------- Step    55000 ----- CPU =    153.1333 (sec) ----------------
-TotEng   =     -3405.6299 KinEng   =       643.1156 Temp     =       296.9064 
-PotEng   =     -4048.7455 E_bond   =         0.3215 E_angle  =         2.8723 
-E_dihed  =         0.7979 E_impro  =         0.0000 E_vdwl   =       786.0754 
-E_coul   =     14807.6695 E_long   =    -19646.4821 Press    =       300.6264 
-Volume   =     10693.8232 
-SHAKE stats (type/ave/delta) on step 56000
-  2 1.09009 2.33037e-06
-  4 0.945081 0
-  5 1.00009 5.51821e-06
-  6 109.47 0.000527244
----------------- Step    56000 ----- CPU =    155.9854 (sec) ----------------
-TotEng   =     -3369.4841 KinEng   =       672.6676 Temp     =       310.5496 
-PotEng   =     -4042.1517 E_bond   =         0.3457 E_angle  =         6.6238 
-E_dihed  =         0.3432 E_impro  =         0.0000 E_vdwl   =       799.6607 
-E_coul   =     14803.3686 E_long   =    -19652.4937 Press    =       260.4162 
-Volume   =     10882.8504 
-SHAKE stats (type/ave/delta) on step 57000
-  2 1.09003 7.08907e-06
-  4 0.945022 0
-  5 1.00003 1.07341e-05
-  6 109.47 0.000961811
----------------- Step    57000 ----- CPU =    158.7541 (sec) ----------------
-TotEng   =     -3401.9455 KinEng   =       613.8195 Temp     =       283.3813 
-PotEng   =     -4015.7649 E_bond   =         0.0560 E_angle  =         4.5455 
-E_dihed  =         1.0017 E_impro  =         0.0000 E_vdwl   =       759.1824 
-E_coul   =     14866.4698 E_long   =    -19647.0204 Press    =      -414.7567 
-Volume   =     10868.2134 
-SHAKE stats (type/ave/delta) on step 58000
-  2 1.09001 1.34464e-06
-  4 0.945011 0
-  5 1.00001 4.5353e-06
-  6 109.47 0.000419393
----------------- Step    58000 ----- CPU =    161.4828 (sec) ----------------
-TotEng   =     -3334.6523 KinEng   =       657.2159 Temp     =       303.4160 
-PotEng   =     -3991.8682 E_bond   =         0.3683 E_angle  =         5.0603 
-E_dihed  =         0.4007 E_impro  =         0.0000 E_vdwl   =       766.1305 
-E_coul   =     14885.4475 E_long   =    -19649.2755 Press    =       264.8077 
-Volume   =     10801.7494 
-SHAKE stats (type/ave/delta) on step 59000
-  2 1.08998 2.6371e-06
-  4 0.944984 0
-  5 0.999984 8.61913e-06
-  6 109.47 0.000711849
----------------- Step    59000 ----- CPU =    164.1886 (sec) ----------------
-TotEng   =     -3352.1514 KinEng   =       673.3442 Temp     =       310.8620 
-PotEng   =     -4025.4956 E_bond   =         1.1187 E_angle  =         4.4134 
-E_dihed  =         0.1274 E_impro  =         0.0000 E_vdwl   =       757.5208 
-E_coul   =     14860.2975 E_long   =    -19648.9733 Press    =      -352.2329 
-Volume   =     10919.8886 
-SHAKE stats (type/ave/delta) on step 60000
-  2 1.08994 1.11807e-06
-  4 0.944946 0
-  5 0.999944 6.34293e-06
-  6 109.47 0.000482486
----------------- Step    60000 ----- CPU =    166.9628 (sec) ----------------
-TotEng   =     -3403.4621 KinEng   =       656.6099 Temp     =       303.1363 
-PotEng   =     -4060.0720 E_bond   =         0.7644 E_angle  =         6.4483 
-E_dihed  =         0.1281 E_impro  =         0.0000 E_vdwl   =       730.5979 
-E_coul   =     14850.1487 E_long   =    -19648.1594 Press    =     -1326.5799 
-Volume   =     10861.1991 
-SHAKE stats (type/ave/delta) on step 61000
-  2 1.08999 1.3739e-06
-  4 0.944995 0
-  5 0.999996 4.37125e-06
-  6 109.47 0.000495802
----------------- Step    61000 ----- CPU =    169.7070 (sec) ----------------
-TotEng   =     -3339.5824 KinEng   =       676.1225 Temp     =       312.1446 
-PotEng   =     -4015.7049 E_bond   =         1.7776 E_angle  =         3.9823 
-E_dihed  =         1.5628 E_impro  =         0.0000 E_vdwl   =       738.7802 
-E_coul   =     14887.0257 E_long   =    -19648.8335 Press    =      -803.2902 
-Volume   =     11166.0920 
-SHAKE stats (type/ave/delta) on step 62000
-  2 1.08998 8.63545e-06
-  4 0.944986 0
-  5 0.999988 1.17201e-05
-  6 109.47 0.000802742
----------------- Step    62000 ----- CPU =    172.4633 (sec) ----------------
-TotEng   =     -3329.7173 KinEng   =       625.9720 Temp     =       288.9917 
-PotEng   =     -3955.6893 E_bond   =         1.0235 E_angle  =         4.6517 
-E_dihed  =         2.3090 E_impro  =         0.0000 E_vdwl   =       760.1917 
-E_coul   =     14926.1870 E_long   =    -19650.0522 Press    =       343.9202 
-Volume   =     10843.6940 
-SHAKE stats (type/ave/delta) on step 63000
-  2 1.09006 1.01378e-06
-  4 0.945052 0
-  5 1.00006 5.68299e-06
-  6 109.47 0.000482124
----------------- Step    63000 ----- CPU =    175.2352 (sec) ----------------
-TotEng   =     -3351.7897 KinEng   =       627.7098 Temp     =       289.7940 
-PotEng   =     -3979.4995 E_bond   =         0.0689 E_angle  =         6.7832 
-E_dihed  =         1.4130 E_impro  =         0.0000 E_vdwl   =       735.1621 
-E_coul   =     14925.8926 E_long   =    -19648.8192 Press    =      -573.5825 
-Volume   =     11120.8863 
-SHAKE stats (type/ave/delta) on step 64000
-  2 1.08985 2.47878e-06
-  4 0.944868 0
-  5 0.999859 7.35009e-06
-  6 109.47 0.000583056
----------------- Step    64000 ----- CPU =    178.0067 (sec) ----------------
-TotEng   =     -3422.1245 KinEng   =       617.6704 Temp     =       285.1591 
-PotEng   =     -4039.7948 E_bond   =         0.7751 E_angle  =         5.5551 
-E_dihed  =         0.3788 E_impro  =         0.0000 E_vdwl   =       783.9118 
-E_coul   =     14819.0933 E_long   =    -19649.5089 Press    =      -134.0516 
-Volume   =     10931.4492 
-SHAKE stats (type/ave/delta) on step 65000
-  2 1.0901 2.0292e-06
-  4 0.945082 0
-  5 1.00009 4.9816e-06
-  6 109.47 0.000444053
----------------- Step    65000 ----- CPU =    180.7697 (sec) ----------------
-TotEng   =     -3352.2905 KinEng   =       664.5268 Temp     =       306.7913 
-PotEng   =     -4016.8173 E_bond   =         0.1004 E_angle  =         6.0405 
-E_dihed  =         1.7117 E_impro  =         0.0000 E_vdwl   =       799.6023 
-E_coul   =     14826.6807 E_long   =    -19650.9529 Press    =       382.5095 
-Volume   =     10978.6672 
-SHAKE stats (type/ave/delta) on step 66000
-  2 1.09002 1.35008e-06
-  4 0.945014 0
-  5 1.00002 5.79912e-06
-  6 109.47 0.000428684
----------------- Step    66000 ----- CPU =    183.5686 (sec) ----------------
-TotEng   =     -3337.3416 KinEng   =       644.3466 Temp     =       297.4747 
-PotEng   =     -3981.6882 E_bond   =         1.6365 E_angle  =         5.3221 
-E_dihed  =         0.3346 E_impro  =         0.0000 E_vdwl   =       738.0531 
-E_coul   =     14923.2956 E_long   =    -19650.3300 Press    =      -440.9620 
-Volume   =     10960.1140 
-SHAKE stats (type/ave/delta) on step 67000
-  2 1.0901 1.84866e-06
-  4 0.945092 1.11022e-15
-  5 1.0001 6.80596e-06
-  6 109.47 0.000709576
----------------- Step    67000 ----- CPU =    186.2815 (sec) ----------------
-TotEng   =     -3326.2489 KinEng   =       651.5706 Temp     =       300.8098 
-PotEng   =     -3977.8195 E_bond   =         0.3425 E_angle  =         4.5305 
-E_dihed  =         0.4101 E_impro  =         0.0000 E_vdwl   =       721.2772 
-E_coul   =     14944.4772 E_long   =    -19648.8569 Press    =     -1172.6034 
-Volume   =     11265.5303 
-SHAKE stats (type/ave/delta) on step 68000
-  2 1.08995 1.20486e-05
-  4 0.944957 0
-  5 0.999955 1.74881e-05
-  6 109.47 0.00133745
----------------- Step    68000 ----- CPU =    188.9173 (sec) ----------------
-TotEng   =     -3322.2759 KinEng   =       664.1246 Temp     =       306.6056 
-PotEng   =     -3986.4005 E_bond   =         0.8314 E_angle  =         5.7108 
-E_dihed  =         0.1868 E_impro  =         0.0000 E_vdwl   =       759.2311 
-E_coul   =     14896.7283 E_long   =    -19649.0889 Press    =      -413.7660 
-Volume   =     11161.3038 
-SHAKE stats (type/ave/delta) on step 69000
-  2 1.0901 1.12229e-06
-  4 0.945083 0
-  5 1.00009 6.05895e-06
-  6 109.47 0.000461528
----------------- Step    69000 ----- CPU =    191.5029 (sec) ----------------
-TotEng   =     -3310.2635 KinEng   =       658.5356 Temp     =       304.0253 
-PotEng   =     -3968.7991 E_bond   =         0.3995 E_angle  =         3.1216 
-E_dihed  =         0.9594 E_impro  =         0.0000 E_vdwl   =       831.1497 
-E_coul   =     14842.7730 E_long   =    -19647.2024 Press    =      1103.4980 
-Volume   =     11258.0019 
-SHAKE stats (type/ave/delta) on step 70000
-  2 1.08994 3.30997e-07
-  4 0.94495 0
-  5 0.999948 5.20316e-06
-  6 109.47 0.00041032
----------------- Step    70000 ----- CPU =    194.0753 (sec) ----------------
-TotEng   =     -3346.2031 KinEng   =       632.0275 Temp     =       291.7874 
-PotEng   =     -3978.2307 E_bond   =         0.7190 E_angle  =         7.8441 
-E_dihed  =         0.9343 E_impro  =         0.0000 E_vdwl   =       832.8158 
-E_coul   =     14828.0626 E_long   =    -19648.6064 Press    =      1377.4062 
-Volume   =     10967.4799 
-SHAKE stats (type/ave/delta) on step 71000
-  2 1.09001 1.9046e-06
-  4 0.945013 0
-  5 1.00001 5.54404e-06
-  6 109.47 0.000522249
----------------- Step    71000 ----- CPU =    196.6935 (sec) ----------------
-TotEng   =     -3331.1336 KinEng   =       644.6519 Temp     =       297.6156 
-PotEng   =     -3975.7855 E_bond   =         1.3393 E_angle  =         2.6629 
-E_dihed  =         2.5579 E_impro  =         0.0000 E_vdwl   =       793.6739 
-E_coul   =     14875.4199 E_long   =    -19651.4394 Press    =       615.0489 
-Volume   =     11104.5557 
-SHAKE stats (type/ave/delta) on step 72000
-  2 1.08995 4.70208e-07
-  4 0.944958 1.77636e-15
-  5 0.999956 4.59573e-06
-  6 109.47 0.000397022
----------------- Step    72000 ----- CPU =    199.2674 (sec) ----------------
-TotEng   =     -3395.6234 KinEng   =       624.2617 Temp     =       288.2021 
-PotEng   =     -4019.8851 E_bond   =         2.2306 E_angle  =         4.8013 
-E_dihed  =         0.5081 E_impro  =         0.0000 E_vdwl   =       804.5618 
-E_coul   =     14819.5932 E_long   =    -19651.5803 Press    =       110.9540 
-Volume   =     11048.2380 
-SHAKE stats (type/ave/delta) on step 73000
-  2 1.09006 5.74123e-07
-  4 0.94505 0
-  5 1.00005 4.59157e-06
-  6 109.47 0.000442897
----------------- Step    73000 ----- CPU =    201.8455 (sec) ----------------
-TotEng   =     -3375.3976 KinEng   =       635.0681 Temp     =       293.1911 
-PotEng   =     -4010.4657 E_bond   =         1.2603 E_angle  =         3.9601 
-E_dihed  =         0.9362 E_impro  =         0.0000 E_vdwl   =       773.1403 
-E_coul   =     14862.5740 E_long   =    -19652.3366 Press    =        15.7788 
-Volume   =     10978.3906 
-SHAKE stats (type/ave/delta) on step 74000
-  2 1.09001 1.58169e-06
-  4 0.945007 0
-  5 1.00001 5.56244e-06
-  6 109.47 0.000403264
----------------- Step    74000 ----- CPU =    204.4546 (sec) ----------------
-TotEng   =     -3404.9056 KinEng   =       619.0375 Temp     =       285.7903 
-PotEng   =     -4023.9430 E_bond   =         1.1623 E_angle  =         5.0523 
-E_dihed  =         0.9719 E_impro  =         0.0000 E_vdwl   =       727.4856 
-E_coul   =     14892.1703 E_long   =    -19650.7855 Press    =     -1111.3466 
-Volume   =     10820.6651 
-SHAKE stats (type/ave/delta) on step 75000
-  2 1.08997 1.11843e-06
-  4 0.944974 0
-  5 0.999973 6.46982e-06
-  6 109.47 0.000561426
----------------- Step    75000 ----- CPU =    207.1075 (sec) ----------------
-TotEng   =     -3375.5149 KinEng   =       651.0587 Temp     =       300.5735 
-PotEng   =     -4026.5736 E_bond   =         0.7324 E_angle  =         4.5549 
-E_dihed  =         0.3556 E_impro  =         0.0000 E_vdwl   =       777.4752 
-E_coul   =     14839.6107 E_long   =    -19649.3024 Press    =      -169.1232 
-Volume   =     11046.7181 
-SHAKE stats (type/ave/delta) on step 76000
-  2 1.09004 2.96396e-06
-  4 0.945035 0
-  5 1.00004 7.14486e-06
-  6 109.47 0.00054432
----------------- Step    76000 ----- CPU =    209.7646 (sec) ----------------
-TotEng   =     -3320.7692 KinEng   =       646.2858 Temp     =       298.3700 
-PotEng   =     -3967.0550 E_bond   =         0.0978 E_angle  =         3.1155 
-E_dihed  =         3.8959 E_impro  =         0.0000 E_vdwl   =       791.5810 
-E_coul   =     14883.8214 E_long   =    -19649.5667 Press    =       789.3415 
-Volume   =     10871.3775 
-SHAKE stats (type/ave/delta) on step 77000
-  2 1.09013 3.49364e-06
-  4 0.945114 0
-  5 1.00012 1.01726e-05
-  6 109.47 0.00107162
----------------- Step    77000 ----- CPU =    212.3838 (sec) ----------------
-TotEng   =     -3399.0750 KinEng   =       644.7276 Temp     =       297.6506 
-PotEng   =     -4043.8026 E_bond   =         0.2817 E_angle  =         4.7573 
-E_dihed  =         0.7254 E_impro  =         0.0000 E_vdwl   =       764.9989 
-E_coul   =     14834.5958 E_long   =    -19649.1617 Press    =      -489.4142 
-Volume   =     10976.1488 
-SHAKE stats (type/ave/delta) on step 78000
-  2 1.09007 2.33229e-07
-  4 0.94506 0
-  5 1.00006 3.86704e-06
-  6 109.47 0.000371707
----------------- Step    78000 ----- CPU =    215.1532 (sec) ----------------
-TotEng   =     -3341.8635 KinEng   =       654.6427 Temp     =       302.2281 
-PotEng   =     -3996.5062 E_bond   =         0.2525 E_angle  =         4.2641 
-E_dihed  =         0.2330 E_impro  =         0.0000 E_vdwl   =       719.1003 
-E_coul   =     14930.2472 E_long   =    -19650.6034 Press    =     -1131.7823 
-Volume   =     11084.6477 
-SHAKE stats (type/ave/delta) on step 79000
-  2 1.08986 3.0857e-06
-  4 0.944876 0
-  5 0.999869 6.614e-06
-  6 109.47 0.000929532
----------------- Step    79000 ----- CPU =    217.8673 (sec) ----------------
-TotEng   =     -3327.4969 KinEng   =       659.0076 Temp     =       304.2432 
-PotEng   =     -3986.5046 E_bond   =         0.1078 E_angle  =         3.7164 
-E_dihed  =         0.8828 E_impro  =         0.0000 E_vdwl   =       748.1390 
-E_coul   =     14909.8828 E_long   =    -19649.2334 Press    =      -161.5742 
-Volume   =     10868.5843 
-SHAKE stats (type/ave/delta) on step 80000
-  2 1.09003 1.55905e-06
-  4 0.94503 0
-  5 1.00003 1.00091e-05
-  6 109.47 0.00123386
----------------- Step    80000 ----- CPU =    220.4571 (sec) ----------------
-TotEng   =     -3390.1904 KinEng   =       641.6400 Temp     =       296.2251 
-PotEng   =     -4031.8304 E_bond   =         0.1823 E_angle  =         5.3298 
-E_dihed  =         0.3127 E_impro  =         0.0000 E_vdwl   =       783.4052 
-E_coul   =     14830.6922 E_long   =    -19651.7525 Press    =       164.4978 
-Volume   =     10824.6903 
-SHAKE stats (type/ave/delta) on step 81000
-  2 1.08985 5.32828e-06
-  4 0.944867 1.66533e-15
-  5 0.999861 1.30183e-05
-  6 109.47 0.00131354
----------------- Step    81000 ----- CPU =    223.0517 (sec) ----------------
-TotEng   =     -3344.8185 KinEng   =       682.1917 Temp     =       314.9466 
-PotEng   =     -4027.0103 E_bond   =         0.2841 E_angle  =         5.8990 
-E_dihed  =         0.5632 E_impro  =         0.0000 E_vdwl   =       749.3817 
-E_coul   =     14866.9352 E_long   =    -19650.0734 Press    =      -703.7376 
-Volume   =     11061.5178 
-SHAKE stats (type/ave/delta) on step 82000
-  2 1.08991 1.66531e-06
-  4 0.944923 0
-  5 0.99992 8.10245e-06
-  6 109.47 0.000739285
----------------- Step    82000 ----- CPU =    225.6077 (sec) ----------------
-TotEng   =     -3413.7572 KinEng   =       623.9480 Temp     =       288.0573 
-PotEng   =     -4037.7052 E_bond   =         0.5788 E_angle  =         3.9834 
-E_dihed  =         0.7769 E_impro  =         0.0000 E_vdwl   =       802.8181 
-E_coul   =     14802.1581 E_long   =    -19648.0205 Press    =       336.9323 
-Volume   =     11014.8279 
-SHAKE stats (type/ave/delta) on step 83000
-  2 1.08996 1.99787e-06
-  4 0.944965 0
-  5 0.999964 7.61539e-06
-  6 109.47 0.00077911
----------------- Step    83000 ----- CPU =    228.2373 (sec) ----------------
-TotEng   =     -3385.7105 KinEng   =       640.4014 Temp     =       295.6533 
-PotEng   =     -4026.1119 E_bond   =         0.5074 E_angle  =         3.5262 
-E_dihed  =         0.2209 E_impro  =         0.0000 E_vdwl   =       776.0897 
-E_coul   =     14843.9253 E_long   =    -19650.3814 Press    =      -187.7853 
-Volume   =     11014.5107 
-SHAKE stats (type/ave/delta) on step 84000
-  2 1.08999 3.41691e-06
-  4 0.944988 0
-  5 0.999988 5.45616e-06
-  6 109.47 0.000673308
----------------- Step    84000 ----- CPU =    230.8249 (sec) ----------------
-TotEng   =     -3333.7005 KinEng   =       675.1701 Temp     =       311.7049 
-PotEng   =     -4008.8706 E_bond   =         0.3270 E_angle  =         5.7415 
-E_dihed  =         0.2927 E_impro  =         0.0000 E_vdwl   =       824.3487 
-E_coul   =     14810.7696 E_long   =    -19650.3501 Press    =      1431.1758 
-Volume   =     10850.6458 
-SHAKE stats (type/ave/delta) on step 85000
-  2 1.09007 2.08285e-06
-  4 0.945057 0
-  5 1.00006 7.79973e-06
-  6 109.47 0.000814066
----------------- Step    85000 ----- CPU =    233.4651 (sec) ----------------
-TotEng   =     -3339.4384 KinEng   =       637.0556 Temp     =       294.1087 
-PotEng   =     -3976.4941 E_bond   =         0.2638 E_angle  =         6.7693 
-E_dihed  =         1.8531 E_impro  =         0.0000 E_vdwl   =       737.7235 
-E_coul   =     14928.4301 E_long   =    -19651.5338 Press    =      -458.3754 
-Volume   =     10955.5653 
-SHAKE stats (type/ave/delta) on step 86000
-  2 1.08989 2.25145e-06
-  4 0.944908 0
-  5 0.999903 8.92488e-06
-  6 109.47 0.000742735
----------------- Step    86000 ----- CPU =    236.1279 (sec) ----------------
-TotEng   =     -3334.2700 KinEng   =       676.7507 Temp     =       312.4346 
-PotEng   =     -4011.0207 E_bond   =         0.1767 E_angle  =         7.3768 
-E_dihed  =         0.3681 E_impro  =         0.0000 E_vdwl   =       769.9712 
-E_coul   =     14860.7620 E_long   =    -19649.6755 Press    =       320.1893 
-Volume   =     10738.9411 
-SHAKE stats (type/ave/delta) on step 87000
-  2 1.09009 7.97396e-07
-  4 0.945075 0
-  5 1.00008 4.45234e-06
-  6 109.47 0.000486962
----------------- Step    87000 ----- CPU =    238.7525 (sec) ----------------
-TotEng   =     -3366.4988 KinEng   =       657.8408 Temp     =       303.7045 
-PotEng   =     -4024.3396 E_bond   =         0.2016 E_angle  =         8.3934 
-E_dihed  =         0.5279 E_impro  =         0.0000 E_vdwl   =       795.6235 
-E_coul   =     14821.3625 E_long   =    -19650.4485 Press    =       416.8731 
-Volume   =     10881.0791 
-SHAKE stats (type/ave/delta) on step 88000
-  2 1.08994 2.87012e-07
-  4 0.94495 1.66533e-15
-  5 0.999948 4.52961e-06
-  6 109.47 0.000379924
----------------- Step    88000 ----- CPU =    241.4091 (sec) ----------------
-TotEng   =     -3316.4283 KinEng   =       658.6530 Temp     =       304.0795 
-PotEng   =     -3975.0813 E_bond   =         1.0821 E_angle  =         4.1528 
-E_dihed  =         1.3078 E_impro  =         0.0000 E_vdwl   =       796.2316 
-E_coul   =     14872.9922 E_long   =    -19650.8477 Press    =       816.6010 
-Volume   =     10909.9825 
-SHAKE stats (type/ave/delta) on step 89000
-  2 1.09 1.31621e-07
-  4 0.944998 0
-  5 0.999999 4.45821e-06
-  6 109.47 0.000369389
----------------- Step    89000 ----- CPU =    244.2451 (sec) ----------------
-TotEng   =     -3362.4462 KinEng   =       670.9896 Temp     =       309.7749 
-PotEng   =     -4033.4358 E_bond   =         0.0998 E_angle  =         5.1461 
-E_dihed  =         1.0669 E_impro  =         0.0000 E_vdwl   =       812.5294 
-E_coul   =     14800.3927 E_long   =    -19652.6706 Press    =       588.5420 
-Volume   =     10922.7440 
-SHAKE stats (type/ave/delta) on step 90000
-  2 1.09015 1.23839e-06
-  4 0.945141 0
-  5 1.00014 1.55069e-05
-  6 109.47 0.00125161
----------------- Step    90000 ----- CPU =    247.0551 (sec) ----------------
-TotEng   =     -3289.4824 KinEng   =       687.4961 Temp     =       317.3955 
-PotEng   =     -3976.9785 E_bond   =         0.6402 E_angle  =         4.2373 
-E_dihed  =         0.2454 E_impro  =         0.0000 E_vdwl   =       761.4551 
-E_coul   =     14904.3831 E_long   =    -19647.9396 Press    =       439.9040 
-Volume   =     10702.9545 
-SHAKE stats (type/ave/delta) on step 91000
-  2 1.08996 1.3343e-06
-  4 0.944965 0
-  5 0.999965 7.71497e-06
-  6 109.47 0.000729887
----------------- Step    91000 ----- CPU =    249.7563 (sec) ----------------
-TotEng   =     -3292.3758 KinEng   =       650.5939 Temp     =       300.3589 
-PotEng   =     -3942.9697 E_bond   =         0.5233 E_angle  =         3.1626 
-E_dihed  =         0.6410 E_impro  =         0.0000 E_vdwl   =       718.5632 
-E_coul   =     14984.2545 E_long   =    -19650.1144 Press    =      -797.2293 
-Volume   =     11139.1372 
-SHAKE stats (type/ave/delta) on step 92000
-  2 1.09017 1.8182e-07
-  4 0.945147 0
-  5 1.00016 3.689e-06
-  6 109.47 0.000360009
----------------- Step    92000 ----- CPU =    252.4948 (sec) ----------------
-TotEng   =     -3309.5845 KinEng   =       654.1142 Temp     =       301.9841 
-PotEng   =     -3963.6987 E_bond   =         2.6298 E_angle  =         3.8662 
-E_dihed  =         1.3945 E_impro  =         0.0000 E_vdwl   =       728.0678 
-E_coul   =     14947.5399 E_long   =    -19647.1968 Press    =      -530.6426 
-Volume   =     11011.2537 
-SHAKE stats (type/ave/delta) on step 93000
-  2 1.08996 2.07673e-06
-  4 0.94497 0
-  5 0.999967 8.42403e-06
-  6 109.47 0.000675949
----------------- Step    93000 ----- CPU =    255.2491 (sec) ----------------
-TotEng   =     -3307.9933 KinEng   =       666.4253 Temp     =       307.6677 
-PotEng   =     -3974.4187 E_bond   =         2.8808 E_angle  =         5.8976 
-E_dihed  =         0.3081 E_impro  =         0.0000 E_vdwl   =       773.0455 
-E_coul   =     14893.8828 E_long   =    -19650.4335 Press    =       543.5310 
-Volume   =     10819.5070 
-SHAKE stats (type/ave/delta) on step 94000
-  2 1.08993 2.81052e-08
-  4 0.944942 0
-  5 0.999939 3.58911e-06
-  6 109.47 0.000403773
----------------- Step    94000 ----- CPU =    257.9866 (sec) ----------------
-TotEng   =     -3331.2867 KinEng   =       666.2858 Temp     =       307.6033 
-PotEng   =     -3997.5726 E_bond   =         1.3063 E_angle  =         3.5352 
-E_dihed  =         0.5311 E_impro  =         0.0000 E_vdwl   =       780.0856 
-E_coul   =     14868.5061 E_long   =    -19651.5369 Press    =       187.2597 
-Volume   =     10967.0267 
-SHAKE stats (type/ave/delta) on step 95000
-  2 1.08995 2.33126e-06
-  4 0.944958 0
-  5 0.999956 5.38984e-06
-  6 109.47 0.000727539
----------------- Step    95000 ----- CPU =    260.7930 (sec) ----------------
-TotEng   =     -3366.8314 KinEng   =       619.6494 Temp     =       286.0727 
-PotEng   =     -3986.4808 E_bond   =         0.1195 E_angle  =         5.1707 
-E_dihed  =         0.3213 E_impro  =         0.0000 E_vdwl   =       777.8304 
-E_coul   =     14878.7924 E_long   =    -19648.7152 Press    =        75.4756 
-Volume   =     11017.5955 
-SHAKE stats (type/ave/delta) on step 96000
-  2 1.08995 1.59182e-06
-  4 0.944955 0
-  5 0.999953 7.74825e-06
-  6 109.47 0.000509144
----------------- Step    96000 ----- CPU =    263.5767 (sec) ----------------
-TotEng   =     -3317.6784 KinEng   =       655.7333 Temp     =       302.7316 
-PotEng   =     -3973.4117 E_bond   =         0.3252 E_angle  =         3.9222 
-E_dihed  =         0.4805 E_impro  =         0.0000 E_vdwl   =       753.3976 
-E_coul   =     14917.1777 E_long   =    -19648.7149 Press    =        77.4415 
-Volume   =     10772.0672 
-SHAKE stats (type/ave/delta) on step 97000
-  2 1.08996 1.7617e-06
-  4 0.944965 0
-  5 0.999964 6.20556e-06
-  6 109.47 0.000553485
----------------- Step    97000 ----- CPU =    266.4116 (sec) ----------------
-TotEng   =     -3415.0372 KinEng   =       612.6950 Temp     =       282.8621 
-PotEng   =     -4027.7322 E_bond   =         0.1009 E_angle  =         5.0481 
-E_dihed  =         0.3800 E_impro  =         0.0000 E_vdwl   =       756.8370 
-E_coul   =     14862.2928 E_long   =    -19652.3910 Press    =      -349.4189 
-Volume   =     10846.4670 
-SHAKE stats (type/ave/delta) on step 98000
-  2 1.09004 1.84167e-06
-  4 0.945036 0
-  5 1.00004 1.00141e-05
-  6 109.47 0.000739308
----------------- Step    98000 ----- CPU =    269.1871 (sec) ----------------
-TotEng   =     -3323.7702 KinEng   =       672.8329 Temp     =       310.6259 
-PotEng   =     -3996.6031 E_bond   =         0.0655 E_angle  =         5.3906 
-E_dihed  =         0.4552 E_impro  =         0.0000 E_vdwl   =       809.5441 
-E_coul   =     14835.7894 E_long   =    -19647.8480 Press    =       810.1216 
-Volume   =     10944.0980 
-SHAKE stats (type/ave/delta) on step 99000
-  2 1.09009 7.99975e-06
-  4 0.945075 0
-  5 1.00008 9.28958e-06
-  6 109.47 0.000968628
----------------- Step    99000 ----- CPU =    272.0649 (sec) ----------------
-TotEng   =     -3367.8679 KinEng   =       642.1935 Temp     =       296.4807 
-PotEng   =     -4010.0614 E_bond   =         0.0741 E_angle  =         3.8724 
-E_dihed  =         0.8687 E_impro  =         0.0000 E_vdwl   =       830.1128 
-E_coul   =     14808.3920 E_long   =    -19653.3814 Press    =      1691.8501 
-Volume   =     10695.4048 
-SHAKE stats (type/ave/delta) on step 100000
-  2 1.09002 2.5552e-06
-  4 0.945017 0
-  5 1.00002 9.85104e-06
-  6 109.47 0.000677927
----------------- Step   100000 ----- CPU =    275.1335 (sec) ----------------
-TotEng   =     -3347.2113 KinEng   =       638.4597 Temp     =       294.7569 
-PotEng   =     -3985.6710 E_bond   =         0.1907 E_angle  =         3.8699 
-E_dihed  =         0.5415 E_impro  =         0.0000 E_vdwl   =       786.1456 
-E_coul   =     14873.1907 E_long   =    -19649.6095 Press    =       542.5511 
-Volume   =     10891.0239 
-Loop time of 275.134 on 8 procs for 100000 steps with 1090 atoms
-
-Pair  time (%) = 133.072 (48.3664)
-Bond  time (%) = 0.376777 (0.136943)
-Kspce time (%) = 51.7461 (18.8076)
-Neigh time (%) = 19.3587 (7.03613)
-Comm  time (%) = 22.9204 (8.33065)
-Outpt time (%) = 0.00563866 (0.00204943)
-Other time (%) = 47.6536 (17.3202)
-
-FFT time (% of Kspce) = 11.4655 (22.1572)
-FFT Gflps 3d (1d only) = 4.78288 35.047
-
-Nlocal:    136.25 ave 144 max 127 min
-Histogram: 1 1 1 0 0 1 0 1 1 2
-Nghost:    4191.38 ave 4250 max 4155 min
-Histogram: 3 1 0 0 0 1 2 0 0 1
-Neighs:    49289.1 ave 56714 max 43866 min
-Histogram: 3 0 0 1 1 0 1 0 1 1
-
-Total # of neighbors = 394313
-Ave neighs/atom = 361.755
-Ave special neighs/atom = 2.05872
-Neighbor list builds = 8278
-Dangerous builds = 1394
-reset_timestep 0
-
-
-variable dlambda equal 1.0
-variable minusdl equal -1.0
-variable dq1 equal  0.145*v_dlambda+0.180*v_dlambda
-variable dq2 equal  0.180*v_dlambda
-variable dq3 equal -0.060*v_dlambda
-variable dq4 equal  0.040*v_dlambda-0.060*v_dlambda
-variable dq5 equal -0.683*v_dlambda
-variable dq6 equal  0.418*v_dlambda
-
-compute cFEP all fep ${temp}     pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusdl     pair lj/cut/coul/long/soft lambda 3 4 v_minusdl     pair lj/cut/coul/long/soft lambda 4 6 v_dlambda     pair lj/cut/coul/long/soft lambda 5*6 7*8 v_dlambda     atom charge 1 v_dq1     atom charge 2 v_dq2     atom charge 3 v_dq3     atom charge 4 v_dq4     atom charge 5 v_dq5     atom charge 6 v_dq6
-compute cFEP all fep 300     pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusdl     pair lj/cut/coul/long/soft lambda 3 4 v_minusdl     pair lj/cut/coul/long/soft lambda 4 6 v_dlambda     pair lj/cut/coul/long/soft lambda 5*6 7*8 v_dlambda     atom charge 1 v_dq1     atom charge 2 v_dq2     atom charge 3 v_dq3     atom charge 4 v_dq4     atom charge 5 v_dq5     atom charge 6 v_dq6
-
-fix fFEP all ave/time 1 1 100 c_cFEP[1] c_cFEP[2] file bar01.lmp
-
-# compute cRDF all rdf 100 1 1
-# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector
-
-# compute cMSD all msd
-# fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
-
-dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
-dump dCONF all custom 5000 dump.lammpstrj id mol type element x y z ix iy iz
-dump_modify dCONF element C C H H O H H O
-
-# restart ${nrestart} restart.*.lmp
-
-run ${nsteps}
-run 500000
-PPPM initialization ...
-  G vector (1/distance) = 0.2677
-  grid = 12 12 12
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.0258522
-  estimated relative force accuracy = 7.78532e-05
-  using double precision FFTs
-  3d grid and FFT values/proc = 2197 288
-FEP settings ...
-  temperature = 300.000000
-  tail no
-  lj/cut/coul/long/soft lambda 2-3 7-8
-  lj/cut/coul/long/soft lambda 3-3 4-4
-  lj/cut/coul/long/soft lambda 4-4 6-6
-  lj/cut/coul/long/soft lambda 5-6 7-8
-  1-1 charge
-  2-2 charge
-  3-3 charge
-  4-4 charge
-  5-5 charge
-  6-6 charge
-SHAKE stats (type/ave/delta) on step 0
-  2 1.09002 2.5552e-06
-  4 0.945017 0
-  5 1.00002 9.85104e-06
-  6 109.47 0.000677927
-Memory usage per processor = 10.4655 Mbytes
----------------- Step        0 ----- CPU =      0.0000 (sec) ----------------
-TotEng   =     -3347.1044 KinEng   =       638.4597 Temp     =       294.7569 
-PotEng   =     -3985.5641 E_bond   =         0.1907 E_angle  =         3.8699 
-E_dihed  =         0.5415 E_impro  =         0.0000 E_vdwl   =       786.1456 
-E_coul   =     14690.7837 E_long   =    -19467.0955 Press    =       540.1765 
-Volume   =     10891.0239 
-SHAKE stats (type/ave/delta) on step 1000
-  2 1.08996 4.17833e-06
-  4 0.944968 0
-  5 0.999966 1.49347e-05
-  6 109.47 0.00108615
----------------- Step     1000 ----- CPU =      2.6616 (sec) ----------------
-TotEng   =     -3333.3328 KinEng   =       658.0990 Temp     =       303.8237 
-PotEng   =     -3991.4318 E_bond   =         0.0586 E_angle  =         4.0632 
-E_dihed  =         0.9054 E_impro  =         0.0000 E_vdwl   =       739.0662 
-E_coul   =     14731.6591 E_long   =    -19467.1844 Press    =      -491.0754 
-Volume   =     11053.6188 
-SHAKE stats (type/ave/delta) on step 2000
-  2 1.08994 1.7168e-06
-  4 0.944944 0
-  5 0.99995 1.00847e-05
-  6 109.47 0.00132452
----------------- Step     2000 ----- CPU =      5.3043 (sec) ----------------
-TotEng   =     -3408.6666 KinEng   =       637.0695 Temp     =       294.1150 
-PotEng   =     -4045.7360 E_bond   =         0.5079 E_angle  =         2.1967 
-E_dihed  =         0.2680 E_impro  =         0.0000 E_vdwl   =       780.0197 
-E_coul   =     14639.6319 E_long   =    -19468.3603 Press    =        59.9064 
-Volume   =     10931.2309 
-SHAKE stats (type/ave/delta) on step 3000
-  2 1.08995 6.42201e-07
-  4 0.944953 0
-  5 0.999951 4.53807e-06
-  6 109.47 0.000428823
----------------- Step     3000 ----- CPU =      7.9941 (sec) ----------------
-TotEng   =     -3339.8082 KinEng   =       630.4185 Temp     =       291.0445 
-PotEng   =     -3970.2267 E_bond   =         0.9415 E_angle  =         7.0859 
-E_dihed  =         0.4424 E_impro  =         0.0000 E_vdwl   =       746.4116 
-E_coul   =     14742.7163 E_long   =    -19467.8244 Press    =      -522.7457 
-Volume   =     11203.1614 
-SHAKE stats (type/ave/delta) on step 4000
-  2 1.09002 3.57073e-07
-  4 0.945015 3.33067e-16
-  5 1.00002 5.11725e-06
-  6 109.47 0.000387503
----------------- Step     4000 ----- CPU =     10.6396 (sec) ----------------
-TotEng   =     -3344.6150 KinEng   =       671.4723 Temp     =       309.9978 
-PotEng   =     -4016.0873 E_bond   =         0.0330 E_angle  =         4.4860 
-E_dihed  =         1.3391 E_impro  =         0.0000 E_vdwl   =       798.3579 
-E_coul   =     14647.4858 E_long   =    -19467.7891 Press    =       539.9110 
-Volume   =     10936.2614 
-SHAKE stats (type/ave/delta) on step 5000
-  2 1.09007 1.46788e-07
-  4 0.945058 0
-  5 1.00006 3.83097e-06
-  6 109.47 0.000381859
----------------- Step     5000 ----- CPU =     13.3728 (sec) ----------------
-TotEng   =     -3318.8039 KinEng   =       669.4403 Temp     =       309.0597 
-PotEng   =     -3988.2442 E_bond   =         0.6967 E_angle  =         4.2543 
-E_dihed  =         1.7272 E_impro  =         0.0000 E_vdwl   =       792.1349 
-E_coul   =     14678.4375 E_long   =    -19465.4948 Press    =       492.5567 
-Volume   =     11149.7506 
-SHAKE stats (type/ave/delta) on step 6000
-  2 1.09001 1.6642e-06
-  4 0.945009 0
-  5 1.00001 7.60085e-06
-  6 109.47 0.000613536
----------------- Step     6000 ----- CPU =     16.1250 (sec) ----------------
-TotEng   =     -3334.6235 KinEng   =       648.9107 Temp     =       299.5818 
-PotEng   =     -3983.5342 E_bond   =         0.5719 E_angle  =         2.9442 
-E_dihed  =         0.2222 E_impro  =         0.0000 E_vdwl   =       788.0379 
-E_coul   =     14693.0670 E_long   =    -19468.3775 Press    =       334.7159 
-Volume   =     11121.9733 
-SHAKE stats (type/ave/delta) on step 7000
-  2 1.08992 5.90452e-07
-  4 0.944931 0
-  5 0.999927 4.84936e-06
-  6 109.47 0.000515367
----------------- Step     7000 ----- CPU =     18.7826 (sec) ----------------
-TotEng   =     -3416.4739 KinEng   =       627.4760 Temp     =       289.6860 
-PotEng   =     -4043.9498 E_bond   =         0.4944 E_angle  =         3.5052 
-E_dihed  =         0.3046 E_impro  =         0.0000 E_vdwl   =       835.2107 
-E_coul   =     14586.3203 E_long   =    -19469.7849 Press    =       997.5855 
-Volume   =     11011.6804 
-SHAKE stats (type/ave/delta) on step 8000
-  2 1.08997 9.38795e-07
-  4 0.944976 0
-  5 0.999974 5.93401e-06
-  6 109.47 0.000509424
----------------- Step     8000 ----- CPU =     21.4559 (sec) ----------------
-TotEng   =     -3257.3740 KinEng   =       699.3154 Temp     =       322.8521 
-PotEng   =     -3956.6894 E_bond   =         0.9604 E_angle  =         2.5130 
-E_dihed  =         0.3877 E_impro  =         0.0000 E_vdwl   =       747.9582 
-E_coul   =     14757.1957 E_long   =    -19465.7044 Press    =      -163.5635 
-Volume   =     10959.3823 
-SHAKE stats (type/ave/delta) on step 9000
-  2 1.0901 4.73148e-06
-  4 0.945085 0
-  5 1.00009 6.7244e-06
-  6 109.47 0.00076448
----------------- Step     9000 ----- CPU =     24.1876 (sec) ----------------
-TotEng   =     -3418.4553 KinEng   =       633.1322 Temp     =       292.2974 
-PotEng   =     -4051.5876 E_bond   =         0.1606 E_angle  =         3.1003 
-E_dihed  =         0.3689 E_impro  =         0.0000 E_vdwl   =       769.3989 
-E_coul   =     14642.4800 E_long   =    -19467.0962 Press    =      -233.9585 
-Volume   =     10834.9989 
-SHAKE stats (type/ave/delta) on step 10000
-  2 1.08997 4.43772e-07
-  4 0.944971 0
-  5 0.99997 3.95396e-06
-  6 109.47 0.000426788
----------------- Step    10000 ----- CPU =     26.8651 (sec) ----------------
-TotEng   =     -3337.3720 KinEng   =       651.2491 Temp     =       300.6613 
-PotEng   =     -3988.6211 E_bond   =         0.3819 E_angle  =         5.6391 
-E_dihed  =         0.4007 E_impro  =         0.0000 E_vdwl   =       760.4030 
-E_coul   =     14714.3564 E_long   =    -19469.8023 Press    =       253.7864 
-Volume   =     10859.4989 
-SHAKE stats (type/ave/delta) on step 11000
-  2 1.08996 1.5143e-07
-  4 0.944965 0
-  5 0.999963 4.35425e-06
-  6 109.47 0.000487019
----------------- Step    11000 ----- CPU =     29.5945 (sec) ----------------
-TotEng   =     -3319.6507 KinEng   =       650.4522 Temp     =       300.2934 
-PotEng   =     -3970.1030 E_bond   =         0.6229 E_angle  =         3.5882 
-E_dihed  =         0.3410 E_impro  =         0.0000 E_vdwl   =       725.6599 
-E_coul   =     14766.3040 E_long   =    -19466.6189 Press    =      -117.8539 
-Volume   =     10745.0260 
-SHAKE stats (type/ave/delta) on step 12000
-  2 1.08998 7.41303e-07
-  4 0.944985 0
-  5 0.999985 4.38141e-06
-  6 109.47 0.000400657
----------------- Step    12000 ----- CPU =     32.3074 (sec) ----------------
-TotEng   =     -3360.6614 KinEng   =       650.2117 Temp     =       300.1824 
-PotEng   =     -4010.8731 E_bond   =         0.8591 E_angle  =         3.7622 
-E_dihed  =         0.4334 E_impro  =         0.0000 E_vdwl   =       837.7098 
-E_coul   =     14615.1237 E_long   =    -19468.7613 Press    =      1558.2345 
-Volume   =     10773.5486 
-SHAKE stats (type/ave/delta) on step 13000
-  2 1.08989 1.15678e-06
-  4 0.944908 0
-  5 0.999904 5.56325e-06
-  6 109.47 0.000714433
----------------- Step    13000 ----- CPU =     35.0199 (sec) ----------------
-TotEng   =     -3305.3199 KinEng   =       660.6855 Temp     =       305.0178 
-PotEng   =     -3966.0054 E_bond   =         0.3570 E_angle  =         4.3822 
-E_dihed  =         0.6976 E_impro  =         0.0000 E_vdwl   =       814.8253 
-E_coul   =     14681.5942 E_long   =    -19467.8615 Press    =      1479.1713 
-Volume   =     10829.6416 
-SHAKE stats (type/ave/delta) on step 14000
-  2 1.08995 4.57514e-07
-  4 0.944956 0
-  5 0.999954 4.41603e-06
-  6 109.47 0.000402377
----------------- Step    14000 ----- CPU =     37.6948 (sec) ----------------
-TotEng   =     -3397.3991 KinEng   =       627.1184 Temp     =       289.5210 
-PotEng   =     -4024.5176 E_bond   =         0.2043 E_angle  =         3.6394 
-E_dihed  =         1.1479 E_impro  =         0.0000 E_vdwl   =       750.5943 
-E_coul   =     14690.1816 E_long   =    -19470.2851 Press    =      -248.3074 
-Volume   =     10849.2601 
-SHAKE stats (type/ave/delta) on step 15000
-  2 1.08994 3.75738e-06
-  4 0.944952 0
-  5 0.999949 8.89803e-06
-  6 109.47 0.00110454
----------------- Step    15000 ----- CPU =     40.3968 (sec) ----------------
-TotEng   =     -3371.5951 KinEng   =       607.1921 Temp     =       280.3216 
-PotEng   =     -3978.7872 E_bond   =         0.0184 E_angle  =         2.5236 
-E_dihed  =         0.4471 E_impro  =         0.0000 E_vdwl   =       745.9602 
-E_coul   =     14739.2193 E_long   =    -19466.9558 Press    =      -547.3040 
-Volume   =     11059.5767 
-SHAKE stats (type/ave/delta) on step 16000
-  2 1.08997 1.17381e-06
-  4 0.944972 0
-  5 0.99997 6.28347e-06
-  6 109.47 0.000641107
----------------- Step    16000 ----- CPU =     43.0371 (sec) ----------------
-TotEng   =     -3328.6510 KinEng   =       629.9130 Temp     =       290.8111 
-PotEng   =     -3958.5640 E_bond   =         0.2301 E_angle  =         2.3199 
-E_dihed  =         0.2523 E_impro  =         0.0000 E_vdwl   =       707.2252 
-E_coul   =     14797.5166 E_long   =    -19466.1081 Press    =     -1187.9463 
-Volume   =     11126.3926 
-SHAKE stats (type/ave/delta) on step 17000
-  2 1.08989 3.97525e-06
-  4 0.944906 0
-  5 0.999901 1.25889e-05
-  6 109.47 0.000878991
----------------- Step    17000 ----- CPU =     45.7408 (sec) ----------------
-TotEng   =     -3282.5126 KinEng   =       683.0839 Temp     =       315.3585 
-PotEng   =     -3965.5965 E_bond   =         0.0934 E_angle  =         5.1201 
-E_dihed  =         0.2600 E_impro  =         0.0000 E_vdwl   =       759.2408 
-E_coul   =     14735.7690 E_long   =    -19466.0797 Press    =       -38.8633 
-Volume   =     11102.3458 
-SHAKE stats (type/ave/delta) on step 18000
-  2 1.09011 7.33957e-07
-  4 0.945098 0
-  5 1.00011 5.05354e-06
-  6 109.47 0.000461917
----------------- Step    18000 ----- CPU =     48.4103 (sec) ----------------
-TotEng   =     -3369.1481 KinEng   =       651.2038 Temp     =       300.6404 
-PotEng   =     -4020.3520 E_bond   =         0.2955 E_angle  =         3.6930 
-E_dihed  =         2.5290 E_impro  =         0.0000 E_vdwl   =       751.4669 
-E_coul   =     14689.0667 E_long   =    -19467.4031 Press    =      -668.4977 
-Volume   =     10901.0378 
-SHAKE stats (type/ave/delta) on step 19000
-  2 1.08997 1.10404e-06
-  4 0.944971 0
-  5 0.999971 6.31372e-06
-  6 109.47 0.000758817
----------------- Step    19000 ----- CPU =     51.1368 (sec) ----------------
-TotEng   =     -3345.8332 KinEng   =       671.2726 Temp     =       309.9056 
-PotEng   =     -4017.1058 E_bond   =         0.3114 E_angle  =         3.8965 
-E_dihed  =         1.1155 E_impro  =         0.0000 E_vdwl   =       838.9919 
-E_coul   =     14607.3903 E_long   =    -19468.8114 Press    =      1286.5530 
-Volume   =     10976.7972 
-SHAKE stats (type/ave/delta) on step 20000
-  2 1.08998 8.31555e-08
-  4 0.944984 0
-  5 0.999984 3.85456e-06
-  6 109.47 0.000359958
----------------- Step    20000 ----- CPU =     53.8231 (sec) ----------------
-TotEng   =     -3278.4897 KinEng   =       653.7613 Temp     =       301.8211 
-PotEng   =     -3932.2510 E_bond   =         0.1302 E_angle  =         4.0546 
-E_dihed  =         1.0817 E_impro  =         0.0000 E_vdwl   =       729.0384 
-E_coul   =     14802.6324 E_long   =    -19469.1883 Press    =      -181.2854 
-Volume   =     10846.4462 
-SHAKE stats (type/ave/delta) on step 21000
-  2 1.09007 1.54561e-06
-  4 0.945062 0
-  5 1.00007 9.72835e-06
-  6 109.47 0.000812954
----------------- Step    21000 ----- CPU =     56.4920 (sec) ----------------
-TotEng   =     -3319.2352 KinEng   =       639.9744 Temp     =       295.4562 
-PotEng   =     -3959.2096 E_bond   =         0.3592 E_angle  =         3.9243 
-E_dihed  =         0.1287 E_impro  =         0.0000 E_vdwl   =       798.5519 
-E_coul   =     14707.9942 E_long   =    -19470.1679 Press    =       799.2692 
-Volume   =     11022.3235 
-SHAKE stats (type/ave/delta) on step 22000
-  2 1.09007 1.35333e-06
-  4 0.94506 0
-  5 1.00006 7.73188e-06
-  6 109.47 0.000629508
----------------- Step    22000 ----- CPU =     59.3793 (sec) ----------------
-TotEng   =     -3385.3871 KinEng   =       635.3718 Temp     =       293.3313 
-PotEng   =     -4020.7590 E_bond   =         0.4780 E_angle  =         4.6058 
-E_dihed  =         1.0912 E_impro  =         0.0000 E_vdwl   =       767.3914 
-E_coul   =     14672.9656 E_long   =    -19467.2910 Press    =      -245.2907 
-Volume   =     11051.0998 
-SHAKE stats (type/ave/delta) on step 23000
-  2 1.09 7.39074e-07
-  4 0.944996 0
-  5 0.999997 7.59339e-06
-  6 109.47 0.000604577
----------------- Step    23000 ----- CPU =     62.0648 (sec) ----------------
-TotEng   =     -3417.5297 KinEng   =       653.5984 Temp     =       301.7459 
-PotEng   =     -4071.1281 E_bond   =         0.5626 E_angle  =         4.0055 
-E_dihed  =         0.4118 E_impro  =         0.0000 E_vdwl   =       766.5426 
-E_coul   =     14624.7038 E_long   =    -19467.3545 Press    =      -477.8638 
-Volume   =     10851.8841 
-SHAKE stats (type/ave/delta) on step 24000
-  2 1.08999 1.71103e-06
-  4 0.944991 0
-  5 0.999991 6.13128e-06
-  6 109.47 0.000512132
----------------- Step    24000 ----- CPU =     64.7279 (sec) ----------------
-TotEng   =     -3388.8943 KinEng   =       619.3425 Temp     =       285.9311 
-PotEng   =     -4008.2368 E_bond   =         0.0520 E_angle  =         3.3100 
-E_dihed  =         0.6593 E_impro  =         0.0000 E_vdwl   =       798.9989 
-E_coul   =     14655.3759 E_long   =    -19466.6330 Press    =       351.0888 
-Volume   =     11130.5141 
-SHAKE stats (type/ave/delta) on step 25000
-  2 1.08986 6.80742e-07
-  4 0.944877 0
-  5 0.99987 3.98089e-06
-  6 109.47 0.000406274
----------------- Step    25000 ----- CPU =     67.3356 (sec) ----------------
-TotEng   =     -3311.8925 KinEng   =       636.1078 Temp     =       293.6711 
-PotEng   =     -3948.0002 E_bond   =         0.2287 E_angle  =         4.9885 
-E_dihed  =         0.2487 E_impro  =         0.0000 E_vdwl   =       834.2968 
-E_coul   =     14680.0046 E_long   =    -19467.7675 Press    =      1600.8754 
-Volume   =     11032.6204 
-SHAKE stats (type/ave/delta) on step 26000
-  2 1.08987 5.49331e-06
-  4 0.944883 0
-  5 0.999876 1.28406e-05
-  6 109.47 0.00129301
----------------- Step    26000 ----- CPU =     69.9335 (sec) ----------------
-TotEng   =     -3313.0617 KinEng   =       649.7700 Temp     =       299.9785 
-PotEng   =     -3962.8317 E_bond   =         1.9325 E_angle  =         3.0340 
-E_dihed  =         1.1129 E_impro  =         0.0000 E_vdwl   =       735.4267 
-E_coul   =     14763.2097 E_long   =    -19467.5475 Press    =      -833.3538 
-Volume   =     11219.8522 
-SHAKE stats (type/ave/delta) on step 27000
-  2 1.09013 2.03223e-06
-  4 0.945109 0
-  5 1.00012 7.76613e-06
-  6 109.47 0.000535541
----------------- Step    27000 ----- CPU =     72.5549 (sec) ----------------
-TotEng   =     -3346.3030 KinEng   =       658.9048 Temp     =       304.1957 
-PotEng   =     -4005.2078 E_bond   =         0.4883 E_angle  =         3.6912 
-E_dihed  =         0.4943 E_impro  =         0.0000 E_vdwl   =       713.6484 
-E_coul   =     14746.2166 E_long   =    -19469.7466 Press    =      -650.6406 
-Volume   =     10822.9401 
-SHAKE stats (type/ave/delta) on step 28000
-  2 1.09006 2.77846e-07
-  4 0.945053 0
-  5 1.00006 3.57973e-06
-  6 109.47 0.000394731
----------------- Step    28000 ----- CPU =     75.1967 (sec) ----------------
-TotEng   =     -3305.6619 KinEng   =       652.5671 Temp     =       301.2698 
-PotEng   =     -3958.2290 E_bond   =         0.2264 E_angle  =         4.2285 
-E_dihed  =         0.2886 E_impro  =         0.0000 E_vdwl   =       760.9543 
-E_coul   =     14742.4069 E_long   =    -19466.3338 Press    =       504.2935 
-Volume   =     10973.5995 
-SHAKE stats (type/ave/delta) on step 29000
-  2 1.08999 6.48076e-08
-  4 0.944993 0
-  5 0.999994 3.99532e-06
-  6 109.47 0.000371042
----------------- Step    29000 ----- CPU =     77.8295 (sec) ----------------
-TotEng   =     -3383.3987 KinEng   =       639.0423 Temp     =       295.0258 
-PotEng   =     -4022.4409 E_bond   =         0.5957 E_angle  =         5.4298 
-E_dihed  =         1.2138 E_impro  =         0.0000 E_vdwl   =       843.8100 
-E_coul   =     14595.9603 E_long   =    -19469.4506 Press    =       890.9319 
-Volume   =     11064.7409 
-SHAKE stats (type/ave/delta) on step 30000
-  2 1.08996 2.84532e-06
-  4 0.94497 0
-  5 0.999968 1.16175e-05
-  6 109.47 0.00112954
----------------- Step    30000 ----- CPU =     80.5076 (sec) ----------------
-TotEng   =     -3322.9077 KinEng   =       650.7714 Temp     =       300.4408 
-PotEng   =     -3973.6791 E_bond   =         0.7597 E_angle  =         3.4202 
-E_dihed  =         0.5600 E_impro  =         0.0000 E_vdwl   =       769.7582 
-E_coul   =     14718.7971 E_long   =    -19466.9744 Press    =       501.3334 
-Volume   =     10934.4778 
-SHAKE stats (type/ave/delta) on step 31000
-  2 1.09001 2.29871e-07
-  4 0.945007 0
-  5 1.00001 3.48561e-06
-  6 109.47 0.000401062
----------------- Step    31000 ----- CPU =     83.1628 (sec) ----------------
-TotEng   =     -3356.8302 KinEng   =       649.0243 Temp     =       299.6342 
-PotEng   =     -4005.8545 E_bond   =         1.0410 E_angle  =         2.3641 
-E_dihed  =         0.5190 E_impro  =         0.0000 E_vdwl   =       771.9340 
-E_coul   =     14685.3129 E_long   =    -19467.0254 Press    =       163.5447 
-Volume   =     10960.4253 
-SHAKE stats (type/ave/delta) on step 32000
-  2 1.08986 4.18682e-06
-  4 0.944878 0
-  5 0.999871 8.46552e-06
-  6 109.47 0.000754642
----------------- Step    32000 ----- CPU =     85.7801 (sec) ----------------
-TotEng   =     -3309.2959 KinEng   =       683.7976 Temp     =       315.6880 
-PotEng   =     -3993.0936 E_bond   =         0.9329 E_angle  =         5.1083 
-E_dihed  =         0.1224 E_impro  =         0.0000 E_vdwl   =       740.0170 
-E_coul   =     14727.4314 E_long   =    -19466.7055 Press    =      -704.3878 
-Volume   =     11061.3822 
-SHAKE stats (type/ave/delta) on step 33000
-  2 1.09004 1.45051e-06
-  4 0.945033 0
-  5 1.00004 5.55881e-06
-  6 109.47 0.000734917
----------------- Step    33000 ----- CPU =     88.6687 (sec) ----------------
-TotEng   =     -3347.1779 KinEng   =       668.8967 Temp     =       308.8087 
-PotEng   =     -4016.0746 E_bond   =         0.7400 E_angle  =         4.5515 
-E_dihed  =         1.0725 E_impro  =         0.0000 E_vdwl   =       785.4177 
-E_coul   =     14656.1675 E_long   =    -19464.0238 Press    =       121.8015 
-Volume   =     11154.6745 
-SHAKE stats (type/ave/delta) on step 34000
-  2 1.08991 2.04008e-06
-  4 0.944927 0
-  5 0.999923 7.63907e-06
-  6 109.47 0.000477405
----------------- Step    34000 ----- CPU =     91.3314 (sec) ----------------
-TotEng   =     -3335.2971 KinEng   =       655.5210 Temp     =       302.6335 
-PotEng   =     -3990.8181 E_bond   =         0.1148 E_angle  =         6.7155 
-E_dihed  =         0.5498 E_impro  =         0.0000 E_vdwl   =       783.3992 
-E_coul   =     14684.3846 E_long   =    -19465.9820 Press    =       444.2484 
-Volume   =     10919.5716 
-SHAKE stats (type/ave/delta) on step 35000
-  2 1.09001 2.97061e-06
-  4 0.94501 0
-  5 1.00001 8.93062e-06
-  6 109.47 0.000803981
----------------- Step    35000 ----- CPU =     93.9693 (sec) ----------------
-TotEng   =     -3385.5134 KinEng   =       648.3792 Temp     =       299.3364 
-PotEng   =     -4033.8925 E_bond   =         0.3343 E_angle  =         3.6902 
-E_dihed  =         0.5324 E_impro  =         0.0000 E_vdwl   =       787.3261 
-E_coul   =     14642.8450 E_long   =    -19468.6205 Press    =      -131.7784 
-Volume   =     11122.8934 
-SHAKE stats (type/ave/delta) on step 36000
-  2 1.09005 1.68659e-06
-  4 0.94504 0
-  5 1.00004 5.07966e-06
-  6 109.47 0.000543082
----------------- Step    36000 ----- CPU =     96.6587 (sec) ----------------
-TotEng   =     -3278.6039 KinEng   =       679.6563 Temp     =       313.7761 
-PotEng   =     -3958.2602 E_bond   =         0.3696 E_angle  =         4.5928 
-E_dihed  =         1.3865 E_impro  =         0.0000 E_vdwl   =       704.3725 
-E_coul   =     14798.2499 E_long   =    -19467.2315 Press    =      -973.0577 
-Volume   =     11214.6214 
-SHAKE stats (type/ave/delta) on step 37000
-  2 1.09009 2.27926e-07
-  4 0.94508 0
-  5 1.00009 4.18232e-06
-  6 109.47 0.000383006
----------------- Step    37000 ----- CPU =     99.3557 (sec) ----------------
-TotEng   =     -3313.7086 KinEng   =       650.1550 Temp     =       300.1562 
-PotEng   =     -3963.8636 E_bond   =         0.0714 E_angle  =         5.1025 
-E_dihed  =         0.2518 E_impro  =         0.0000 E_vdwl   =       717.0201 
-E_coul   =     14781.6003 E_long   =    -19467.9096 Press    =      -839.1949 
-Volume   =     11201.3523 
-SHAKE stats (type/ave/delta) on step 38000
-  2 1.09001 2.53528e-06
-  4 0.945001 0
-  5 1.00001 1.07234e-05
-  6 109.47 0.000879577
----------------- Step    38000 ----- CPU =    101.9632 (sec) ----------------
-TotEng   =     -3291.9565 KinEng   =       649.0797 Temp     =       299.6598 
-PotEng   =     -3941.0362 E_bond   =         0.3513 E_angle  =         3.8138 
-E_dihed  =         0.0468 E_impro  =         0.0000 E_vdwl   =       712.5884 
-E_coul   =     14810.2548 E_long   =    -19468.0914 Press    =     -1075.7184 
-Volume   =     11310.5151 
-SHAKE stats (type/ave/delta) on step 39000
-  2 1.08992 2.67794e-07
-  4 0.944927 0
-  5 0.999924 4.40324e-06
-  6 109.47 0.000396182
----------------- Step    39000 ----- CPU =    104.6194 (sec) ----------------
-TotEng   =     -3366.7565 KinEng   =       656.2199 Temp     =       302.9562 
-PotEng   =     -4022.9764 E_bond   =         1.6141 E_angle  =         4.6056 
-E_dihed  =         1.3537 E_impro  =         0.0000 E_vdwl   =       758.4372 
-E_coul   =     14681.4173 E_long   =    -19470.4043 Press    =      -817.0517 
-Volume   =     11097.2739 
-SHAKE stats (type/ave/delta) on step 40000
-  2 1.08994 1.04565e-06
-  4 0.944952 0
-  5 0.99995 6.72495e-06
-  6 109.47 0.000484263
----------------- Step    40000 ----- CPU =    107.2979 (sec) ----------------
-TotEng   =     -3299.1286 KinEng   =       654.7312 Temp     =       302.2689 
-PotEng   =     -3953.8598 E_bond   =         1.3723 E_angle  =         3.4525 
-E_dihed  =         0.9567 E_impro  =         0.0000 E_vdwl   =       774.8534 
-E_coul   =     14729.4297 E_long   =    -19463.9243 Press    =       476.4376 
-Volume   =     11066.5125 
-SHAKE stats (type/ave/delta) on step 41000
-  2 1.08979 1.34534e-06
-  4 0.944821 0
-  5 0.99981 5.66899e-06
-  6 109.47 0.000598412
----------------- Step    41000 ----- CPU =    109.9133 (sec) ----------------
-TotEng   =     -3353.3099 KinEng   =       671.4143 Temp     =       309.9710 
-PotEng   =     -4024.7242 E_bond   =         0.3415 E_angle  =         4.6260 
-E_dihed  =         0.5313 E_impro  =         0.0000 E_vdwl   =       741.6890 
-E_coul   =     14694.6382 E_long   =    -19466.5501 Press    =      -909.0749 
-Volume   =     10942.5344 
-SHAKE stats (type/ave/delta) on step 42000
-  2 1.09007 5.21328e-06
-  4 0.945058 0
-  5 1.00006 8.81396e-06
-  6 109.47 0.000775244
----------------- Step    42000 ----- CPU =    112.5579 (sec) ----------------
-TotEng   =     -3341.7714 KinEng   =       646.3949 Temp     =       298.4203 
-PotEng   =     -3988.1664 E_bond   =         0.3852 E_angle  =         4.6978 
-E_dihed  =         0.5456 E_impro  =         0.0000 E_vdwl   =       717.8134 
-E_coul   =     14753.9987 E_long   =    -19465.6072 Press    =      -819.8245 
-Volume   =     10921.0501 
-SHAKE stats (type/ave/delta) on step 43000
-  2 1.08997 8.21462e-07
-  4 0.944974 0
-  5 0.999974 8.57021e-06
-  6 109.47 0.000484412
----------------- Step    43000 ----- CPU =    115.2032 (sec) ----------------
-TotEng   =     -3371.4040 KinEng   =       629.2382 Temp     =       290.4996 
-PotEng   =     -4000.6421 E_bond   =         0.2599 E_angle  =         2.6505 
-E_dihed  =         0.0878 E_impro  =         0.0000 E_vdwl   =       702.3098 
-E_coul   =     14763.1899 E_long   =    -19469.1399 Press    =     -1602.5263 
-Volume   =     11252.5548 
-SHAKE stats (type/ave/delta) on step 44000
-  2 1.08987 4.94068e-07
-  4 0.944884 0
-  5 0.999878 3.57259e-06
-  6 109.47 0.000364453
----------------- Step    44000 ----- CPU =    117.8393 (sec) ----------------
-TotEng   =     -3342.8710 KinEng   =       671.9294 Temp     =       310.2088 
-PotEng   =     -4014.8004 E_bond   =         0.2678 E_angle  =         4.8476 
-E_dihed  =         0.8516 E_impro  =         0.0000 E_vdwl   =       807.2595 
-E_coul   =     14640.4241 E_long   =    -19468.4509 Press    =       601.8665 
-Volume   =     10988.3999 
-SHAKE stats (type/ave/delta) on step 45000
-  2 1.08997 1.41104e-06
-  4 0.944977 0
-  5 0.999975 5.62313e-06
-  6 109.47 0.000540471
----------------- Step    45000 ----- CPU =    120.4485 (sec) ----------------
-TotEng   =     -3311.9833 KinEng   =       637.7697 Temp     =       294.4383 
-PotEng   =     -3949.7530 E_bond   =         0.2961 E_angle  =         5.3537 
-E_dihed  =         0.0861 E_impro  =         0.0000 E_vdwl   =       738.1642 
-E_coul   =     14774.6555 E_long   =    -19468.3087 Press    =      -560.2776 
-Volume   =     11204.4246 
-SHAKE stats (type/ave/delta) on step 46000
-  2 1.09014 1.22154e-06
-  4 0.945123 0
-  5 1.00013 1.10912e-05
-  6 109.47 0.000811679
----------------- Step    46000 ----- CPU =    123.4125 (sec) ----------------
-TotEng   =     -3293.3596 KinEng   =       669.5434 Temp     =       309.1073 
-PotEng   =     -3962.9031 E_bond   =         0.0608 E_angle  =         4.9054 
-E_dihed  =         0.3131 E_impro  =         0.0000 E_vdwl   =       729.4096 
-E_coul   =     14772.2121 E_long   =    -19469.8040 Press    =      -598.2187 
-Volume   =     11161.0138 
-SHAKE stats (type/ave/delta) on step 47000
-  2 1.09002 1.15774e-06
-  4 0.945014 0
-  5 1.00002 6.1212e-06
-  6 109.47 0.000475479
----------------- Step    47000 ----- CPU =    126.0488 (sec) ----------------
-TotEng   =     -3365.0771 KinEng   =       651.5773 Temp     =       300.8129 
-PotEng   =     -4016.6545 E_bond   =         0.0233 E_angle  =         2.9878 
-E_dihed  =         0.7003 E_impro  =         0.0000 E_vdwl   =       777.3780 
-E_coul   =     14671.6825 E_long   =    -19469.4262 Press    =        52.1320 
-Volume   =     10969.7986 
-SHAKE stats (type/ave/delta) on step 48000
-  2 1.09008 7.48787e-07
-  4 0.945068 0
-  5 1.00007 5.47373e-06
-  6 109.47 0.000466227
----------------- Step    48000 ----- CPU =    128.6932 (sec) ----------------
-TotEng   =     -3290.0474 KinEng   =       653.1737 Temp     =       301.5499 
-PotEng   =     -3943.2211 E_bond   =         2.3377 E_angle  =         4.4434 
-E_dihed  =         0.1361 E_impro  =         0.0000 E_vdwl   =       771.2562 
-E_coul   =     14746.6133 E_long   =    -19468.0078 Press    =      -106.4709 
-Volume   =     11204.8677 
-SHAKE stats (type/ave/delta) on step 49000
-  2 1.09002 4.24004e-07
-  4 0.945016 0
-  5 1.00002 4.38892e-06
-  6 109.47 0.000410014
----------------- Step    49000 ----- CPU =    131.3889 (sec) ----------------
-TotEng   =     -3283.1335 KinEng   =       692.1792 Temp     =       319.5575 
-PotEng   =     -3975.3127 E_bond   =         1.6687 E_angle  =         6.6556 
-E_dihed  =         0.7038 E_impro  =         0.0000 E_vdwl   =       791.8139 
-E_coul   =     14690.1876 E_long   =    -19466.3423 Press    =       894.7987 
-Volume   =     10978.5237 
-SHAKE stats (type/ave/delta) on step 50000
-  2 1.08998 2.28074e-06
-  4 0.944985 0
-  5 0.999985 7.14085e-06
-  6 109.47 0.000636262
----------------- Step    50000 ----- CPU =    134.0693 (sec) ----------------
-TotEng   =     -3349.1129 KinEng   =       655.7099 Temp     =       302.7207 
-PotEng   =     -4004.8227 E_bond   =         0.0309 E_angle  =         4.4655 
-E_dihed  =         0.3300 E_impro  =         0.0000 E_vdwl   =       788.6132 
-E_coul   =     14668.9707 E_long   =    -19467.2331 Press    =       438.7813 
-Volume   =     10940.9165 
-SHAKE stats (type/ave/delta) on step 51000
-  2 1.09 4.05223e-06
-  4 0.944998 0
-  5 0.999999 6.60578e-06
-  6 109.47 0.000852112
----------------- Step    51000 ----- CPU =    136.6955 (sec) ----------------
-TotEng   =     -3353.8645 KinEng   =       647.4491 Temp     =       298.9070 
-PotEng   =     -4001.3136 E_bond   =         0.5081 E_angle  =         3.4773 
-E_dihed  =         0.3670 E_impro  =         0.0000 E_vdwl   =       776.3064 
-E_coul   =     14683.4044 E_long   =    -19465.3767 Press    =        61.0101 
-Volume   =     11102.4964 
-SHAKE stats (type/ave/delta) on step 52000
-  2 1.08999 1.95634e-07
-  4 0.944989 0
-  5 0.999989 3.9019e-06
-  6 109.47 0.000379043
----------------- Step    52000 ----- CPU =    139.3043 (sec) ----------------
-TotEng   =     -3323.1723 KinEng   =       672.6263 Temp     =       310.5305 
-PotEng   =     -3995.7986 E_bond   =         0.6066 E_angle  =         2.3546 
-E_dihed  =         0.1840 E_impro  =         0.0000 E_vdwl   =       741.5191 
-E_coul   =     14727.5800 E_long   =    -19468.0429 Press    =       177.6584 
-Volume   =     10785.5946 
-SHAKE stats (type/ave/delta) on step 53000
-  2 1.09002 9.98439e-07
-  4 0.94502 0
-  5 1.00002 8.49473e-06
-  6 109.47 0.000749746
----------------- Step    53000 ----- CPU =    142.0414 (sec) ----------------
-TotEng   =     -3326.7256 KinEng   =       647.0999 Temp     =       298.7458 
-PotEng   =     -3973.8255 E_bond   =         0.9329 E_angle  =         2.9252 
-E_dihed  =         1.0488 E_impro  =         0.0000 E_vdwl   =       749.6935 
-E_coul   =     14738.0014 E_long   =    -19466.4274 Press    =      -108.4978 
-Volume   =     10927.7005 
-SHAKE stats (type/ave/delta) on step 54000
-  2 1.08998 1.13196e-06
-  4 0.944986 0
-  5 0.999985 7.77528e-06
-  6 109.47 0.000679968
----------------- Step    54000 ----- CPU =    144.7309 (sec) ----------------
-TotEng   =     -3269.7525 KinEng   =       680.3422 Temp     =       314.0927 
-PotEng   =     -3950.0947 E_bond   =         0.5646 E_angle  =         3.5165 
-E_dihed  =         1.3577 E_impro  =         0.0000 E_vdwl   =       760.1519 
-E_coul   =     14750.3171 E_long   =    -19466.0025 Press    =      -265.0612 
-Volume   =     11127.3254 
-SHAKE stats (type/ave/delta) on step 55000
-  2 1.08993 4.18923e-06
-  4 0.944936 0
-  5 0.999934 1.13797e-05
-  6 109.47 0.000996254
----------------- Step    55000 ----- CPU =    147.4423 (sec) ----------------
-TotEng   =     -3348.8505 KinEng   =       656.9435 Temp     =       303.2903 
-PotEng   =     -4005.7940 E_bond   =         0.7064 E_angle  =         3.6059 
-E_dihed  =         0.1141 E_impro  =         0.0000 E_vdwl   =       717.1446 
-E_coul   =     14739.9907 E_long   =    -19467.3556 Press    =     -1331.8610 
-Volume   =     11181.7783 
-SHAKE stats (type/ave/delta) on step 56000
-  2 1.09004 6.22585e-08
-  4 0.945039 0
-  5 1.00004 4.00729e-06
-  6 109.47 0.000366303
----------------- Step    56000 ----- CPU =    150.1181 (sec) ----------------
-TotEng   =     -3376.8487 KinEng   =       654.5098 Temp     =       302.1667 
-PotEng   =     -4031.3584 E_bond   =         0.0960 E_angle  =         4.9161 
-E_dihed  =         0.3173 E_impro  =         0.0000 E_vdwl   =       770.0157 
-E_coul   =     14658.8350 E_long   =    -19465.5386 Press    =      -288.4518 
-Volume   =     11125.4193 
-SHAKE stats (type/ave/delta) on step 57000
-  2 1.08987 2.96453e-07
-  4 0.944884 0
-  5 0.999879 5.41551e-06
-  6 109.47 0.000450271
----------------- Step    57000 ----- CPU =    152.9262 (sec) ----------------
-TotEng   =     -3355.9728 KinEng   =       626.0908 Temp     =       289.0465 
-PotEng   =     -3982.0636 E_bond   =         0.2984 E_angle  =         3.3779 
-E_dihed  =         0.3360 E_impro  =         0.0000 E_vdwl   =       761.8526 
-E_coul   =     14719.0721 E_long   =    -19467.0005 Press    =      -224.4578 
-Volume   =     11108.2363 
-SHAKE stats (type/ave/delta) on step 58000
-  2 1.08995 5.34256e-06
-  4 0.944953 0
-  5 0.999952 1.00112e-05
-  6 109.47 0.00108844
----------------- Step    58000 ----- CPU =    155.7317 (sec) ----------------
-TotEng   =     -3338.7296 KinEng   =       629.0859 Temp     =       290.4293 
-PotEng   =     -3967.8155 E_bond   =         0.3105 E_angle  =         4.9102 
-E_dihed  =         0.9012 E_impro  =         0.0000 E_vdwl   =       723.2533 
-E_coul   =     14766.9161 E_long   =    -19464.1069 Press    =      -538.5280 
-Volume   =     10993.3778 
-SHAKE stats (type/ave/delta) on step 59000
-  2 1.08988 1.71309e-06
-  4 0.9449 0
-  5 0.999895 8.74885e-06
-  6 109.47 0.000775251
----------------- Step    59000 ----- CPU =    158.5555 (sec) ----------------
-TotEng   =     -3360.5629 KinEng   =       658.7175 Temp     =       304.1093 
-PotEng   =     -4019.2804 E_bond   =         0.6519 E_angle  =         4.7859 
-E_dihed  =         0.1653 E_impro  =         0.0000 E_vdwl   =       826.5240 
-E_coul   =     14612.2921 E_long   =    -19463.6996 Press    =      1286.8181 
-Volume   =     10725.0209 
-SHAKE stats (type/ave/delta) on step 60000
-  2 1.09008 2.35796e-06
-  4 0.945072 0
-  5 1.00008 8.99204e-06
-  6 109.47 0.000902702
----------------- Step    60000 ----- CPU =    161.3793 (sec) ----------------
-TotEng   =     -3371.9654 KinEng   =       627.7034 Temp     =       289.7910 
-PotEng   =     -3999.6688 E_bond   =         0.3671 E_angle  =         9.7901 
-E_dihed  =         0.4176 E_impro  =         0.0000 E_vdwl   =       713.3835 
-E_coul   =     14744.9557 E_long   =    -19468.5828 Press    =     -1194.5364 
-Volume   =     10990.0534 
-SHAKE stats (type/ave/delta) on step 61000
-  2 1.09007 3.19658e-06
-  4 0.945064 0
-  5 1.00007 8.00619e-06
-  6 109.47 0.000901153
----------------- Step    61000 ----- CPU =    164.2106 (sec) ----------------
-TotEng   =     -3385.9921 KinEng   =       661.9379 Temp     =       305.5960 
-PotEng   =     -4047.9300 E_bond   =         0.2411 E_angle  =         4.7542 
-E_dihed  =         0.3741 E_impro  =         0.0000 E_vdwl   =       760.4726 
-E_coul   =     14654.2759 E_long   =    -19468.0479 Press    =      -188.6126 
-Volume   =     10773.0180 
-SHAKE stats (type/ave/delta) on step 62000
-  2 1.09005 2.79068e-06
-  4 0.945042 0
-  5 1.00005 5.53583e-06
-  6 109.47 0.000503567
----------------- Step    62000 ----- CPU =    167.0180 (sec) ----------------
-TotEng   =     -3289.9208 KinEng   =       658.5029 Temp     =       304.0102 
-PotEng   =     -3948.4237 E_bond   =         0.0741 E_angle  =         6.4867 
-E_dihed  =         0.1733 E_impro  =         0.0000 E_vdwl   =       770.3305 
-E_coul   =     14743.3121 E_long   =    -19468.8003 Press    =       204.0757 
-Volume   =     11048.9043 
-SHAKE stats (type/ave/delta) on step 63000
-  2 1.09001 3.84331e-06
-  4 0.945008 0
-  5 1.00001 5.17813e-06
-  6 109.47 0.000715232
----------------- Step    63000 ----- CPU =    169.7440 (sec) ----------------
-TotEng   =     -3311.1560 KinEng   =       665.0711 Temp     =       307.0425 
-PotEng   =     -3976.2271 E_bond   =         0.6976 E_angle  =         1.8389 
-E_dihed  =         0.5806 E_impro  =         0.0000 E_vdwl   =       717.2266 
-E_coul   =     14770.2510 E_long   =    -19466.8217 Press    =      -734.4883 
-Volume   =     11014.9412 
-SHAKE stats (type/ave/delta) on step 64000
-  2 1.09008 1.04898e-06
-  4 0.945066 0
-  5 1.00007 3.837e-06
-  6 109.47 0.00046659
----------------- Step    64000 ----- CPU =    172.5497 (sec) ----------------
-TotEng   =     -3364.2986 KinEng   =       658.1719 Temp     =       303.8574 
-PotEng   =     -4022.4706 E_bond   =         0.0900 E_angle  =         2.5869 
-E_dihed  =         0.2379 E_impro  =         0.0000 E_vdwl   =       779.2329 
-E_coul   =     14663.1117 E_long   =    -19467.7300 Press    =       694.5515 
-Volume   =     10615.3380 
-SHAKE stats (type/ave/delta) on step 65000
-  2 1.08995 1.83542e-06
-  4 0.944955 0
-  5 0.999953 7.54875e-06
-  6 109.47 0.000599801
----------------- Step    65000 ----- CPU =    175.3155 (sec) ----------------
-TotEng   =     -3349.3635 KinEng   =       672.7219 Temp     =       310.5747 
-PotEng   =     -4022.0855 E_bond   =         1.7203 E_angle  =         5.1260 
-E_dihed  =         0.3093 E_impro  =         0.0000 E_vdwl   =       828.0330 
-E_coul   =     14610.9018 E_long   =    -19468.1759 Press    =      1583.8139 
-Volume   =     10684.3932 
-SHAKE stats (type/ave/delta) on step 66000
-  2 1.09001 1.7089e-06
-  4 0.945004 1.55431e-15
-  5 1.00001 9.68645e-06
-  6 109.47 0.000871488
----------------- Step    66000 ----- CPU =    178.0226 (sec) ----------------
-TotEng   =     -3437.1045 KinEng   =       622.3474 Temp     =       287.3183 
-PotEng   =     -4059.4519 E_bond   =         0.4805 E_angle  =         2.8485 
-E_dihed  =         0.6551 E_impro  =         0.0000 E_vdwl   =       763.1839 
-E_coul   =     14642.3282 E_long   =    -19468.9482 Press    =      -411.0867 
-Volume   =     10820.3556 
-SHAKE stats (type/ave/delta) on step 67000
-  2 1.09012 4.32687e-06
-  4 0.945102 0
-  5 1.00011 1.51377e-05
-  6 109.47 0.0012455
----------------- Step    67000 ----- CPU =    180.7051 (sec) ----------------
-TotEng   =     -3376.0893 KinEng   =       670.2240 Temp     =       309.4215 
-PotEng   =     -4046.3133 E_bond   =         0.9710 E_angle  =         5.5850 
-E_dihed  =         0.6008 E_impro  =         0.0000 E_vdwl   =       813.9156 
-E_coul   =     14601.9869 E_long   =    -19469.3725 Press    =       813.7442 
-Volume   =     10889.5676 
-SHAKE stats (type/ave/delta) on step 68000
-  2 1.08999 3.48695e-07
-  4 0.944992 0
-  5 0.999993 4.20105e-06
-  6 109.47 0.000385452
----------------- Step    68000 ----- CPU =    183.6146 (sec) ----------------
-TotEng   =     -3324.9064 KinEng   =       666.0791 Temp     =       307.5079 
-PotEng   =     -3990.9855 E_bond   =         2.1499 E_angle  =         2.0999 
-E_dihed  =         1.1361 E_impro  =         0.0000 E_vdwl   =       777.6078 
-E_coul   =     14692.6421 E_long   =    -19466.6213 Press    =       788.4761 
-Volume   =     10598.6464 
-SHAKE stats (type/ave/delta) on step 69000
-  2 1.08985 2.12902e-06
-  4 0.94487 0
-  5 0.999863 5.20238e-06
-  6 109.47 0.000481835
----------------- Step    69000 ----- CPU =    186.2669 (sec) ----------------
-TotEng   =     -3388.1690 KinEng   =       625.6902 Temp     =       288.8616 
-PotEng   =     -4013.8592 E_bond   =         0.3702 E_angle  =         3.6957 
-E_dihed  =         0.3013 E_impro  =         0.0000 E_vdwl   =       779.6749 
-E_coul   =     14671.1009 E_long   =    -19469.0021 Press    =       160.6687 
-Volume   =     10873.4131 
-SHAKE stats (type/ave/delta) on step 70000
-  2 1.09 5.02998e-06
-  4 0.945003 0
-  5 1.00001 1.37432e-05
-  6 109.47 0.00147968
----------------- Step    70000 ----- CPU =    188.9318 (sec) ----------------
-TotEng   =     -3342.7636 KinEng   =       670.9452 Temp     =       309.7544 
-PotEng   =     -4013.7088 E_bond   =         2.6721 E_angle  =         4.3672 
-E_dihed  =         0.3530 E_impro  =         0.0000 E_vdwl   =       768.4613 
-E_coul   =     14679.7710 E_long   =    -19469.3335 Press    =        -0.5387 
-Volume   =     10886.7643 
-SHAKE stats (type/ave/delta) on step 71000
-  2 1.08986 1.17007e-06
-  4 0.944876 0
-  5 0.999868 4.25115e-06
-  6 109.47 0.000497896
----------------- Step    71000 ----- CPU =    191.6382 (sec) ----------------
-TotEng   =     -3387.5703 KinEng   =       646.9640 Temp     =       298.6830 
-PotEng   =     -4034.5343 E_bond   =         0.5150 E_angle  =         4.3990 
-E_dihed  =         0.9424 E_impro  =         0.0000 E_vdwl   =       781.2482 
-E_coul   =     14646.5111 E_long   =    -19468.1499 Press    =        34.9053 
-Volume   =     11001.0295 
-SHAKE stats (type/ave/delta) on step 72000
-  2 1.08998 1.11911e-05
-  4 0.944981 0
-  5 0.999981 1.66395e-05
-  6 109.47 0.0011954
----------------- Step    72000 ----- CPU =    194.3371 (sec) ----------------
-TotEng   =     -3339.9905 KinEng   =       623.8591 Temp     =       288.0163 
-PotEng   =     -3963.8497 E_bond   =         1.4426 E_angle  =         3.7478 
-E_dihed  =         1.5694 E_impro  =         0.0000 E_vdwl   =       810.9714 
-E_coul   =     14685.6319 E_long   =    -19467.2129 Press    =      1261.1267 
-Volume   =     10795.4514 
-SHAKE stats (type/ave/delta) on step 73000
-  2 1.09005 3.00894e-06
-  4 0.945041 0
-  5 1.00004 1.96801e-05
-  6 109.47 0.00076064
----------------- Step    73000 ----- CPU =    197.0540 (sec) ----------------
-TotEng   =     -3338.2055 KinEng   =       641.4564 Temp     =       296.1403 
-PotEng   =     -3979.6619 E_bond   =         0.9090 E_angle  =         5.5254 
-E_dihed  =         1.7673 E_impro  =         0.0000 E_vdwl   =       755.3781 
-E_coul   =     14726.3759 E_long   =    -19469.6175 Press    =      -124.9174 
-Volume   =     11045.6580 
-SHAKE stats (type/ave/delta) on step 74000
-  2 1.09002 2.23388e-06
-  4 0.945018 0
-  5 1.00002 7.22275e-06
-  6 109.47 0.000641335
----------------- Step    74000 ----- CPU =    199.7193 (sec) ----------------
-TotEng   =     -3361.0997 KinEng   =       652.3694 Temp     =       301.1785 
-PotEng   =     -4013.4691 E_bond   =         1.5514 E_angle  =         4.7491 
-E_dihed  =         1.0184 E_impro  =         0.0000 E_vdwl   =       781.4180 
-E_coul   =     14666.5860 E_long   =    -19468.7919 Press    =       228.1466 
-Volume   =     10792.9366 
-SHAKE stats (type/ave/delta) on step 75000
-  2 1.09009 1.9572e-06
-  4 0.945075 0
-  5 1.00008 4.74794e-06
-  6 109.47 0.000573138
----------------- Step    75000 ----- CPU =    202.3938 (sec) ----------------
-TotEng   =     -3299.5754 KinEng   =       659.7586 Temp     =       304.5899 
-PotEng   =     -3959.3339 E_bond   =         2.1062 E_angle  =         5.6213 
-E_dihed  =         0.4163 E_impro  =         0.0000 E_vdwl   =       738.9683 
-E_coul   =     14759.1803 E_long   =    -19465.6263 Press    =        69.1001 
-Volume   =     11018.5269 
-SHAKE stats (type/ave/delta) on step 76000
-  2 1.09 6.51528e-07
-  4 0.945002 0
-  5 1 5.92998e-06
-  6 109.47 0.000485288
----------------- Step    76000 ----- CPU =    205.0922 (sec) ----------------
-TotEng   =     -3315.5647 KinEng   =       657.8986 Temp     =       303.7312 
-PotEng   =     -3973.4633 E_bond   =         0.1632 E_angle  =         3.2033 
-E_dihed  =         1.3679 E_impro  =         0.0000 E_vdwl   =       770.7585 
-E_coul   =     14718.9750 E_long   =    -19467.9312 Press    =       405.8016 
-Volume   =     10986.9165 
-SHAKE stats (type/ave/delta) on step 77000
-  2 1.09 3.16151e-06
-  4 0.945 0
-  5 1 1.01978e-05
-  6 109.47 0.000648201
----------------- Step    77000 ----- CPU =    207.7414 (sec) ----------------
-TotEng   =     -3328.0449 KinEng   =       642.9644 Temp     =       296.8366 
-PotEng   =     -3971.0094 E_bond   =         0.3608 E_angle  =         5.3751 
-E_dihed  =         0.7027 E_impro  =         0.0000 E_vdwl   =       738.0978 
-E_coul   =     14751.8674 E_long   =    -19467.4132 Press    =      -417.9357 
-Volume   =     10915.2153 
-SHAKE stats (type/ave/delta) on step 78000
-  2 1.08996 2.84756e-07
-  4 0.944967 0
-  5 0.999967 6.21809e-06
-  6 109.47 0.000606256
----------------- Step    78000 ----- CPU =    210.4436 (sec) ----------------
-TotEng   =     -3342.0408 KinEng   =       646.6345 Temp     =       298.5309 
-PotEng   =     -3988.6752 E_bond   =         0.3036 E_angle  =         3.1514 
-E_dihed  =         0.1592 E_impro  =         0.0000 E_vdwl   =       766.8445 
-E_coul   =     14709.3721 E_long   =    -19468.5061 Press    =        35.2297 
-Volume   =     10920.8731 
-SHAKE stats (type/ave/delta) on step 79000
-  2 1.0899 4.34772e-07
-  4 0.944914 0
-  5 0.99991 3.85886e-06
-  6 109.47 0.000381521
----------------- Step    79000 ----- CPU =    213.3732 (sec) ----------------
-TotEng   =     -3368.8028 KinEng   =       661.5752 Temp     =       305.4286 
-PotEng   =     -4030.3780 E_bond   =         1.8897 E_angle  =         4.9363 
-E_dihed  =         1.7662 E_impro  =         0.0000 E_vdwl   =       814.6253 
-E_coul   =     14614.2587 E_long   =    -19467.8543 Press    =      1135.9595 
-Volume   =     10723.0725 
-SHAKE stats (type/ave/delta) on step 80000
-  2 1.09005 1.05646e-06
-  4 0.945046 0
-  5 1.00005 5.97807e-06
-  6 109.47 0.000568111
----------------- Step    80000 ----- CPU =    216.3275 (sec) ----------------
-TotEng   =     -3356.0295 KinEng   =       658.5346 Temp     =       304.0248 
-PotEng   =     -4014.5641 E_bond   =         0.4540 E_angle  =         4.8933 
-E_dihed  =         1.3115 E_impro  =         0.0000 E_vdwl   =       781.9625 
-E_coul   =     14664.3037 E_long   =    -19467.4890 Press    =       703.1242 
-Volume   =     10689.0609 
-SHAKE stats (type/ave/delta) on step 81000
-  2 1.08995 7.73064e-07
-  4 0.944958 0
-  5 0.999956 8.70983e-06
-  6 109.47 0.000473007
----------------- Step    81000 ----- CPU =    219.2066 (sec) ----------------
-TotEng   =     -3396.5145 KinEng   =       624.5440 Temp     =       288.3324 
-PotEng   =     -4021.0585 E_bond   =         2.1256 E_angle  =         5.4978 
-E_dihed  =         1.2380 E_impro  =         0.0000 E_vdwl   =       849.7073 
-E_coul   =     14587.0620 E_long   =    -19466.6893 Press    =      1105.3538 
-Volume   =     10969.0733 
-SHAKE stats (type/ave/delta) on step 82000
-  2 1.09006 7.79876e-07
-  4 0.945053 0
-  5 1.00006 7.06246e-06
-  6 109.47 0.000501733
----------------- Step    82000 ----- CPU =    222.1029 (sec) ----------------
-TotEng   =     -3328.7738 KinEng   =       652.9103 Temp     =       301.4283 
-PotEng   =     -3981.6841 E_bond   =         0.4218 E_angle  =         5.7127 
-E_dihed  =         0.6023 E_impro  =         0.0000 E_vdwl   =       749.0050 
-E_coul   =     14726.9181 E_long   =    -19464.3440 Press    =      -180.9109 
-Volume   =     11004.2252 
-SHAKE stats (type/ave/delta) on step 83000
-  2 1.08988 3.11238e-07
-  4 0.944898 0
-  5 0.999893 3.69704e-06
-  6 109.47 0.000375364
----------------- Step    83000 ----- CPU =    224.9448 (sec) ----------------
-TotEng   =     -3415.3286 KinEng   =       624.4684 Temp     =       288.2975 
-PotEng   =     -4039.7970 E_bond   =         1.3176 E_angle  =         5.5204 
-E_dihed  =         0.2824 E_impro  =         0.0000 E_vdwl   =       768.5008 
-E_coul   =     14653.5801 E_long   =    -19468.9983 Press    =      -581.7612 
-Volume   =     11022.0131 
-SHAKE stats (type/ave/delta) on step 84000
-  2 1.08997 1.20298e-06
-  4 0.944975 0
-  5 0.999974 1.01209e-05
-  6 109.47 0.000706167
----------------- Step    84000 ----- CPU =    227.7841 (sec) ----------------
-TotEng   =     -3328.7508 KinEng   =       671.6642 Temp     =       310.0864 
-PotEng   =     -4000.4150 E_bond   =         0.2192 E_angle  =         7.5923 
-E_dihed  =         1.4432 E_impro  =         0.0000 E_vdwl   =       721.3688 
-E_coul   =     14738.3229 E_long   =    -19469.3613 Press    =      -515.2051 
-Volume   =     10744.9344 
-SHAKE stats (type/ave/delta) on step 85000
-  2 1.09012 1.22473e-06
-  4 0.9451 0
-  5 1.00011 6.30883e-06
-  6 109.47 0.000486079
----------------- Step    85000 ----- CPU =    230.7029 (sec) ----------------
-TotEng   =     -3345.1052 KinEng   =       640.0823 Temp     =       295.5060 
-PotEng   =     -3985.1875 E_bond   =         1.3572 E_angle  =         4.4170 
-E_dihed  =         0.1855 E_impro  =         0.0000 E_vdwl   =       764.9216 
-E_coul   =     14711.3845 E_long   =    -19467.4534 Press    =       -19.4074 
-Volume   =     10933.0969 
-SHAKE stats (type/ave/delta) on step 86000
-  2 1.08991 5.63087e-07
-  4 0.944924 0
-  5 0.99992 3.78314e-06
-  6 109.47 0.000359459
----------------- Step    86000 ----- CPU =    233.5721 (sec) ----------------
-TotEng   =     -3341.1381 KinEng   =       688.8305 Temp     =       318.0115 
-PotEng   =     -4029.9686 E_bond   =         0.9221 E_angle  =         5.1473 
-E_dihed  =         0.1516 E_impro  =         0.0000 E_vdwl   =       792.4934 
-E_coul   =     14638.8437 E_long   =    -19467.5267 Press    =       430.8865 
-Volume   =     10877.1116 
-SHAKE stats (type/ave/delta) on step 87000
-  2 1.09002 4.56406e-06
-  4 0.945016 0
-  5 1.00002 1.66264e-05
-  6 109.47 0.00164323
----------------- Step    87000 ----- CPU =    236.4873 (sec) ----------------
-TotEng   =     -3327.8901 KinEng   =       667.8406 Temp     =       308.3211 
-PotEng   =     -3995.7307 E_bond   =         0.3258 E_angle  =         5.5396 
-E_dihed  =         1.3766 E_impro  =         0.0000 E_vdwl   =       791.4810 
-E_coul   =     14671.8210 E_long   =    -19466.2747 Press    =       469.0083 
-Volume   =     10783.5575 
-SHAKE stats (type/ave/delta) on step 88000
-  2 1.08991 1.2105e-06
-  4 0.944924 0
-  5 0.99992 4.49269e-06
-  6 109.47 0.000471401
----------------- Step    88000 ----- CPU =    239.4003 (sec) ----------------
-TotEng   =     -3363.6774 KinEng   =       680.7744 Temp     =       314.2923 
-PotEng   =     -4044.4519 E_bond   =         0.2033 E_angle  =         3.9625 
-E_dihed  =         0.2146 E_impro  =         0.0000 E_vdwl   =       851.5916 
-E_coul   =     14568.4961 E_long   =    -19468.9200 Press    =      1743.6223 
-Volume   =     10767.7437 
-SHAKE stats (type/ave/delta) on step 89000
-  2 1.09007 8.40268e-07
-  4 0.945062 0
-  5 1.00007 5.93218e-06
-  6 109.47 0.000415848
----------------- Step    89000 ----- CPU =    242.3586 (sec) ----------------
-TotEng   =     -3339.0865 KinEng   =       652.8498 Temp     =       301.4003 
-PotEng   =     -3991.9363 E_bond   =         0.1066 E_angle  =         6.0586 
-E_dihed  =         0.7771 E_impro  =         0.0000 E_vdwl   =       746.7341 
-E_coul   =     14720.8312 E_long   =    -19466.4439 Press    =      -309.8026 
-Volume   =     10946.8030 
-SHAKE stats (type/ave/delta) on step 90000
-  2 1.08986 8.30713e-07
-  4 0.944881 0
-  5 0.999875 4.06927e-06
-  6 109.47 0.000386756
----------------- Step    90000 ----- CPU =    245.3735 (sec) ----------------
-TotEng   =     -3366.2899 KinEng   =       654.0678 Temp     =       301.9627 
-PotEng   =     -4020.3577 E_bond   =         0.0240 E_angle  =         2.4628 
-E_dihed  =         0.1158 E_impro  =         0.0000 E_vdwl   =       803.1804 
-E_coul   =     14641.8660 E_long   =    -19468.0068 Press    =       501.7104 
-Volume   =     10961.4127 
-SHAKE stats (type/ave/delta) on step 91000
-  2 1.08987 2.3305e-06
-  4 0.944885 0
-  5 0.999879 1.17816e-05
-  6 109.47 0.00134569
----------------- Step    91000 ----- CPU =    248.2933 (sec) ----------------
-TotEng   =     -3308.1302 KinEng   =       660.0768 Temp     =       304.7368 
-PotEng   =     -3968.2069 E_bond   =         0.2579 E_angle  =         6.5184 
-E_dihed  =         2.5546 E_impro  =         0.0000 E_vdwl   =       789.4584 
-E_coul   =     14700.1900 E_long   =    -19467.1861 Press    =      1075.5170 
-Volume   =     10782.0924 
-SHAKE stats (type/ave/delta) on step 92000
-  2 1.08992 2.35595e-06
-  4 0.944931 0
-  5 0.999927 4.27736e-06
-  6 109.47 0.00040412
----------------- Step    92000 ----- CPU =    251.1679 (sec) ----------------
-TotEng   =     -3415.2221 KinEng   =       614.9437 Temp     =       283.9003 
-PotEng   =     -4030.1658 E_bond   =         0.4764 E_angle  =         4.7470 
-E_dihed  =         0.1716 E_impro  =         0.0000 E_vdwl   =       757.0817 
-E_coul   =     14675.3921 E_long   =    -19468.0346 Press    =      -647.3325 
-Volume   =     10960.3452 
-SHAKE stats (type/ave/delta) on step 93000
-  2 1.08993 1.53777e-06
-  4 0.94494 0
-  5 0.999938 6.345e-06
-  6 109.47 0.000609949
----------------- Step    93000 ----- CPU =    254.0292 (sec) ----------------
-TotEng   =     -3379.3244 KinEng   =       631.9370 Temp     =       291.7455 
-PotEng   =     -4011.2613 E_bond   =         0.4975 E_angle  =         2.6836 
-E_dihed  =         0.1584 E_impro  =         0.0000 E_vdwl   =       777.1141 
-E_coul   =     14676.1925 E_long   =    -19467.9074 Press    =        49.0157 
-Volume   =     11018.1031 
-SHAKE stats (type/ave/delta) on step 94000
-  2 1.08999 5.5191e-06
-  4 0.944993 0
-  5 0.999993 1.47202e-05
-  6 109.47 0.000929401
----------------- Step    94000 ----- CPU =    256.7886 (sec) ----------------
-TotEng   =     -3403.6578 KinEng   =       630.3359 Temp     =       291.0064 
-PotEng   =     -4033.9937 E_bond   =         0.3855 E_angle  =         2.2140 
-E_dihed  =         0.3971 E_impro  =         0.0000 E_vdwl   =       800.8735 
-E_coul   =     14624.9552 E_long   =    -19462.8190 Press    =       462.3543 
-Volume   =     10894.9591 
-SHAKE stats (type/ave/delta) on step 95000
-  2 1.09012 3.19611e-06
-  4 0.945101 0
-  5 1.00011 1.02421e-05
-  6 109.47 0.00113467
----------------- Step    95000 ----- CPU =    259.6227 (sec) ----------------
-TotEng   =     -3348.4030 KinEng   =       664.9245 Temp     =       306.9748 
-PotEng   =     -4013.3274 E_bond   =         0.0674 E_angle  =         4.3694 
-E_dihed  =         1.4519 E_impro  =         0.0000 E_vdwl   =       726.5571 
-E_coul   =     14722.6898 E_long   =    -19468.4631 Press    =      -806.1091 
-Volume   =     11007.2728 
-SHAKE stats (type/ave/delta) on step 96000
-  2 1.09024 3.05038e-06
-  4 0.945205 0
-  5 1.00022 2.52883e-05
-  6 109.47 0.00127523
----------------- Step    96000 ----- CPU =    262.3580 (sec) ----------------
-TotEng   =     -3401.9073 KinEng   =       665.8107 Temp     =       307.3840 
-PotEng   =     -4067.7181 E_bond   =         1.7478 E_angle  =         3.7719 
-E_dihed  =         0.3966 E_impro  =         0.0000 E_vdwl   =       763.6555 
-E_coul   =     14630.0683 E_long   =    -19467.3581 Press    =      -491.5693 
-Volume   =     10807.0424 
-SHAKE stats (type/ave/delta) on step 97000
-  2 1.09017 3.50809e-06
-  4 0.945142 0
-  5 1.00015 1.4387e-05
-  6 109.47 0.00111234
----------------- Step    97000 ----- CPU =    265.1620 (sec) ----------------
-TotEng   =     -3304.0103 KinEng   =       666.0295 Temp     =       307.4850 
-PotEng   =     -3970.0398 E_bond   =         2.4255 E_angle  =         1.7295 
-E_dihed  =         0.6177 E_impro  =         0.0000 E_vdwl   =       833.7938 
-E_coul   =     14661.7880 E_long   =    -19470.3944 Press    =      1586.4706 
-Volume   =     11030.2417 
-SHAKE stats (type/ave/delta) on step 98000
-  2 1.09001 7.8684e-07
-  4 0.945008 0
-  5 1.00001 5.51546e-06
-  6 109.47 0.000416966
----------------- Step    98000 ----- CPU =    268.0409 (sec) ----------------
-TotEng   =     -3371.8505 KinEng   =       636.6231 Temp     =       293.9090 
-PotEng   =     -4008.4736 E_bond   =         1.8752 E_angle  =         3.0137 
-E_dihed  =         1.1616 E_impro  =         0.0000 E_vdwl   =       766.6791 
-E_coul   =     14686.1805 E_long   =    -19467.3835 Press    =      -238.4276 
-Volume   =     10840.9286 
-SHAKE stats (type/ave/delta) on step 99000
-  2 1.0899 1.39563e-07
-  4 0.944911 0
-  5 0.999907 4.83072e-06
-  6 109.47 0.000362119
----------------- Step    99000 ----- CPU =    270.9480 (sec) ----------------
-TotEng   =     -3343.6716 KinEng   =       656.3760 Temp     =       303.0283 
-PotEng   =     -4000.0476 E_bond   =         0.6452 E_angle  =         2.0171 
-E_dihed  =         0.2254 E_impro  =         0.0000 E_vdwl   =       826.0163 
-E_coul   =     14638.4362 E_long   =    -19467.3877 Press    =      1672.5913 
-Volume   =     10677.0189 
-SHAKE stats (type/ave/delta) on step 100000
-  2 1.0901 4.51445e-07
-  4 0.945084 0
-  5 1.00009 6.85729e-06
-  6 109.47 0.000528157
----------------- Step   100000 ----- CPU =    273.9112 (sec) ----------------
-TotEng   =     -3389.7940 KinEng   =       649.2736 Temp     =       299.7493 
-PotEng   =     -4039.0676 E_bond   =         0.3358 E_angle  =         2.5070 
-E_dihed  =         1.0060 E_impro  =         0.0000 E_vdwl   =       820.4854 
-E_coul   =     14605.6379 E_long   =    -19469.0396 Press    =      1156.8853 
-Volume   =     10746.2693 
-SHAKE stats (type/ave/delta) on step 101000
-  2 1.09004 2.66179e-06
-  4 0.945033 0
-  5 1.00004 8.98932e-06
-  6 109.47 0.00077165
----------------- Step   101000 ----- CPU =    276.4784 (sec) ----------------
-TotEng   =     -3307.1690 KinEng   =       657.5809 Temp     =       303.5845 
-PotEng   =     -3964.7499 E_bond   =         1.1839 E_angle  =         2.1545 
-E_dihed  =         0.8210 E_impro  =         0.0000 E_vdwl   =       701.4179 
-E_coul   =     14796.7632 E_long   =    -19467.0905 Press    =     -1373.2884 
-Volume   =     11215.6005 
-SHAKE stats (type/ave/delta) on step 102000
-  2 1.0901 2.24427e-07
-  4 0.94509 0
-  5 1.0001 4.87668e-06
-  6 109.47 0.000379566
----------------- Step   102000 ----- CPU =    279.1084 (sec) ----------------
-TotEng   =     -3333.3907 KinEng   =       660.0838 Temp     =       304.7401 
-PotEng   =     -3993.4745 E_bond   =         0.3241 E_angle  =         5.9752 
-E_dihed  =         0.5344 E_impro  =         0.0000 E_vdwl   =       727.1736 
-E_coul   =     14741.6286 E_long   =    -19469.1104 Press    =      -530.7284 
-Volume   =     10840.1930 
-SHAKE stats (type/ave/delta) on step 103000
-  2 1.08993 3.01496e-07
-  4 0.94494 0
-  5 0.999938 5.49424e-06
-  6 109.47 0.000411057
----------------- Step   103000 ----- CPU =    281.7132 (sec) ----------------
-TotEng   =     -3356.8274 KinEng   =       626.5458 Temp     =       289.2566 
-PotEng   =     -3983.3733 E_bond   =         1.7912 E_angle  =         2.8723 
-E_dihed  =         2.2958 E_impro  =         0.0000 E_vdwl   =       775.2751 
-E_coul   =     14699.9392 E_long   =    -19465.5469 Press    =       132.6693 
-Volume   =     11117.3934 
-SHAKE stats (type/ave/delta) on step 104000
-  2 1.09003 6.30151e-06
-  4 0.945022 0
-  5 1.00002 9.98684e-06
-  6 109.47 0.000780708
----------------- Step   104000 ----- CPU =    284.4019 (sec) ----------------
-TotEng   =     -3354.4325 KinEng   =       628.1715 Temp     =       290.0072 
-PotEng   =     -3982.6041 E_bond   =         0.9530 E_angle  =         3.4061 
-E_dihed  =         0.5069 E_impro  =         0.0000 E_vdwl   =       792.1426 
-E_coul   =     14683.7641 E_long   =    -19463.3768 Press    =       493.1815 
-Volume   =     10896.9862 
-SHAKE stats (type/ave/delta) on step 105000
-  2 1.08992 3.73856e-06
-  4 0.94493 0
-  5 0.999931 1.35437e-05
-  6 109.47 0.000956383
----------------- Step   105000 ----- CPU =    287.0595 (sec) ----------------
-TotEng   =     -3366.5876 KinEng   =       638.3160 Temp     =       294.6906 
-PotEng   =     -4004.9036 E_bond   =         0.4535 E_angle  =         5.0581 
-E_dihed  =         0.2140 E_impro  =         0.0000 E_vdwl   =       766.3865 
-E_coul   =     14690.4555 E_long   =    -19467.4712 Press    =      -193.3055 
-Volume   =     10970.0532 
-SHAKE stats (type/ave/delta) on step 106000
-  2 1.09008 6.09771e-07
-  4 0.945074 0
-  5 1.00008 4.15294e-06
-  6 109.47 0.000405163
----------------- Step   106000 ----- CPU =    289.6403 (sec) ----------------
-TotEng   =     -3388.1841 KinEng   =       649.4525 Temp     =       299.8319 
-PotEng   =     -4037.6366 E_bond   =         0.2248 E_angle  =         5.5524 
-E_dihed  =         1.2484 E_impro  =         0.0000 E_vdwl   =       782.8512 
-E_coul   =     14638.2079 E_long   =    -19465.7213 Press    =       369.0404 
-Volume   =     10766.8855 
-SHAKE stats (type/ave/delta) on step 107000
-  2 1.08992 1.8171e-06
-  4 0.944934 0
-  5 0.999927 7.06684e-06
-  6 109.47 0.000532539
----------------- Step   107000 ----- CPU =    292.1896 (sec) ----------------
-TotEng   =     -3291.3677 KinEng   =       684.6964 Temp     =       316.1029 
-PotEng   =     -3976.0641 E_bond   =         0.0434 E_angle  =         4.5279 
-E_dihed  =         2.2284 E_impro  =         0.0000 E_vdwl   =       744.8243 
-E_coul   =     14738.2152 E_long   =    -19465.9033 Press    =      -237.4255 
-Volume   =     10983.2832 
-SHAKE stats (type/ave/delta) on step 108000
-  2 1.09004 1.38032e-06
-  4 0.945035 0
-  5 1.00004 6.4748e-06
-  6 109.47 0.000556798
----------------- Step   108000 ----- CPU =    294.7867 (sec) ----------------
-TotEng   =     -3365.4670 KinEng   =       628.5006 Temp     =       290.1591 
-PotEng   =     -3993.9677 E_bond   =         0.5284 E_angle  =         5.9165 
-E_dihed  =         0.1461 E_impro  =         0.0000 E_vdwl   =       764.4066 
-E_coul   =     14703.1377 E_long   =    -19468.1031 Press    =      -150.0971 
-Volume   =     10916.6688 
-SHAKE stats (type/ave/delta) on step 109000
-  2 1.08988 9.6451e-08
-  4 0.944898 0
-  5 0.999892 3.73045e-06
-  6 109.47 0.000398668
----------------- Step   109000 ----- CPU =    297.3985 (sec) ----------------
-TotEng   =     -3354.3392 KinEng   =       655.4263 Temp     =       302.5898 
-PotEng   =     -4009.7654 E_bond   =         0.0876 E_angle  =         4.2688 
-E_dihed  =         0.3898 E_impro  =         0.0000 E_vdwl   =       777.5573 
-E_coul   =     14675.3019 E_long   =    -19467.3708 Press    =       196.6382 
-Volume   =     10998.6147 
-SHAKE stats (type/ave/delta) on step 110000
-  2 1.09018 3.31737e-07
-  4 0.945157 0
-  5 1.00017 3.67248e-06
-  6 109.47 0.000393584
----------------- Step   110000 ----- CPU =    300.0546 (sec) ----------------
-TotEng   =     -3418.6836 KinEng   =       657.6137 Temp     =       303.5997 
-PotEng   =     -4076.2972 E_bond   =         1.7201 E_angle  =         5.0168 
-E_dihed  =         0.7118 E_impro  =         0.0000 E_vdwl   =       813.2257 
-E_coul   =     14572.1523 E_long   =    -19469.1240 Press    =       -95.9629 
-Volume   =     11068.7413 
-SHAKE stats (type/ave/delta) on step 111000
-  2 1.08998 5.09143e-06
-  4 0.944982 0
-  5 0.999982 6.61293e-06
-  6 109.47 0.000577279
----------------- Step   111000 ----- CPU =    302.8163 (sec) ----------------
-TotEng   =     -3325.9022 KinEng   =       665.4308 Temp     =       307.2086 
-PotEng   =     -3991.3330 E_bond   =         0.7036 E_angle  =         3.0446 
-E_dihed  =         0.9875 E_impro  =         0.0000 E_vdwl   =       740.8878 
-E_coul   =     14732.1224 E_long   =    -19469.0789 Press    =      -153.8876 
-Volume   =     10790.5909 
-SHAKE stats (type/ave/delta) on step 112000
-  2 1.09006 1.44276e-06
-  4 0.945051 0
-  5 1.00005 5.64751e-06
-  6 109.47 0.000463678
----------------- Step   112000 ----- CPU =    305.5404 (sec) ----------------
-TotEng   =     -3343.8729 KinEng   =       662.4407 Temp     =       305.8281 
-PotEng   =     -4006.3135 E_bond   =         1.5799 E_angle  =         3.0919 
-E_dihed  =         0.4830 E_impro  =         0.0000 E_vdwl   =       776.4849 
-E_coul   =     14677.9009 E_long   =    -19465.8542 Press    =       297.0395 
-Volume   =     10967.4822 
-SHAKE stats (type/ave/delta) on step 113000
-  2 1.08985 2.19746e-06
-  4 0.944872 0
-  5 0.999866 7.2644e-06
-  6 109.47 0.000853318
----------------- Step   113000 ----- CPU =    308.1850 (sec) ----------------
-TotEng   =     -3299.0627 KinEng   =       694.6425 Temp     =       320.6947 
-PotEng   =     -3993.7052 E_bond   =         0.5487 E_angle  =         3.0256 
-E_dihed  =         0.4221 E_impro  =         0.0000 E_vdwl   =       791.6172 
-E_coul   =     14675.3467 E_long   =    -19464.6655 Press    =       395.5464 
-Volume   =     11039.3696 
-SHAKE stats (type/ave/delta) on step 114000
-  2 1.09008 7.43311e-07
-  4 0.945073 0
-  5 1.00008 4.63448e-06
-  6 109.47 0.000422636
----------------- Step   114000 ----- CPU =    310.8870 (sec) ----------------
-TotEng   =     -3241.8739 KinEng   =       673.9468 Temp     =       311.1402 
-PotEng   =     -3915.8207 E_bond   =         0.0006 E_angle  =         3.7187 
-E_dihed  =         1.7179 E_impro  =         0.0000 E_vdwl   =       764.8937 
-E_coul   =     14779.4517 E_long   =    -19465.6034 Press    =      1023.8468 
-Volume   =     10829.7139 
-SHAKE stats (type/ave/delta) on step 115000
-  2 1.08996 5.37905e-06
-  4 0.944969 1.11022e-16
-  5 0.999968 9.28819e-06
-  6 109.47 0.000757581
----------------- Step   115000 ----- CPU =    313.6397 (sec) ----------------
-TotEng   =     -3289.5429 KinEng   =       655.3932 Temp     =       302.5745 
-PotEng   =     -3944.9361 E_bond   =         0.0274 E_angle  =         2.9130 
-E_dihed  =         0.4341 E_impro  =         0.0000 E_vdwl   =       815.1585 
-E_coul   =     14704.3922 E_long   =    -19467.8612 Press    =      1597.2738 
-Volume   =     10927.0722 
-SHAKE stats (type/ave/delta) on step 116000
-  2 1.09001 3.42551e-07
-  4 0.945005 0
-  5 1.00001 5.01286e-06
-  6 109.47 0.000423705
----------------- Step   116000 ----- CPU =    316.4416 (sec) ----------------
-TotEng   =     -3356.8057 KinEng   =       631.8870 Temp     =       291.7225 
-PotEng   =     -3988.6927 E_bond   =         0.5497 E_angle  =         3.6405 
-E_dihed  =         0.0762 E_impro  =         0.0000 E_vdwl   =       734.2371 
-E_coul   =     14737.4687 E_long   =    -19464.6649 Press    =       -89.8776 
-Volume   =     10741.9989 
-SHAKE stats (type/ave/delta) on step 117000
-  2 1.09001 1.71393e-07
-  4 0.94501 0
-  5 1.00001 4.50769e-06
-  6 109.47 0.000415554
----------------- Step   117000 ----- CPU =    319.2157 (sec) ----------------
-TotEng   =     -3296.2167 KinEng   =       660.3376 Temp     =       304.8572 
-PotEng   =     -3956.5543 E_bond   =         0.1197 E_angle  =         2.6918 
-E_dihed  =         4.1364 E_impro  =         0.0000 E_vdwl   =       735.1451 
-E_coul   =     14767.9025 E_long   =    -19466.5497 Press    =       -79.0131 
-Volume   =     10826.7761 
-SHAKE stats (type/ave/delta) on step 118000
-  2 1.08992 8.63866e-07
-  4 0.944927 0
-  5 0.999923 4.72607e-06
-  6 109.47 0.000490442
----------------- Step   118000 ----- CPU =    321.9721 (sec) ----------------
-TotEng   =     -3362.9174 KinEng   =       656.0859 Temp     =       302.8943 
-PotEng   =     -4019.0033 E_bond   =         0.1373 E_angle  =         3.5308 
-E_dihed  =         0.7808 E_impro  =         0.0000 E_vdwl   =       770.8368 
-E_coul   =     14673.1291 E_long   =    -19467.4181 Press    =       -86.0888 
-Volume   =     10916.8307 
-SHAKE stats (type/ave/delta) on step 119000
-  2 1.0901 8.07656e-07
-  4 0.945089 0
-  5 1.00009 6.69302e-06
-  6 109.47 0.000503963
----------------- Step   119000 ----- CPU =    324.6926 (sec) ----------------
-TotEng   =     -3370.1742 KinEng   =       658.5837 Temp     =       304.0475 
-PotEng   =     -4028.7580 E_bond   =         0.1832 E_angle  =         5.3503 
-E_dihed  =         0.4692 E_impro  =         0.0000 E_vdwl   =       791.7644 
-E_coul   =     14641.4963 E_long   =    -19468.0213 Press    =       621.2812 
-Volume   =     10659.8619 
-SHAKE stats (type/ave/delta) on step 120000
-  2 1.09007 6.34247e-07
-  4 0.94506 0
-  5 1.00006 4.38968e-06
-  6 109.47 0.00049337
----------------- Step   120000 ----- CPU =    327.4115 (sec) ----------------
-TotEng   =     -3317.3173 KinEng   =       667.2592 Temp     =       308.0527 
-PotEng   =     -3984.5765 E_bond   =         0.6076 E_angle  =         3.2271 
-E_dihed  =         0.9316 E_impro  =         0.0000 E_vdwl   =       770.6874 
-E_coul   =     14706.1217 E_long   =    -19466.1519 Press    =       225.6103 
-Volume   =     10915.8918 
-SHAKE stats (type/ave/delta) on step 121000
-  2 1.08995 2.09453e-06
-  4 0.944958 0
-  5 0.999956 7.96788e-06
-  6 109.47 0.000601453
----------------- Step   121000 ----- CPU =    330.0733 (sec) ----------------
-TotEng   =     -3309.0050 KinEng   =       648.0082 Temp     =       299.1651 
-PotEng   =     -3957.0133 E_bond   =         0.5113 E_angle  =         3.4044 
-E_dihed  =         0.3352 E_impro  =         0.0000 E_vdwl   =       740.0671 
-E_coul   =     14764.2543 E_long   =    -19465.5856 Press    =      -157.2629 
-Volume   =     11117.1087 
-SHAKE stats (type/ave/delta) on step 122000
-  2 1.09008 6.21531e-07
-  4 0.945071 0
-  5 1.00008 4.83276e-06
-  6 109.47 0.000555353
----------------- Step   122000 ----- CPU =    332.8122 (sec) ----------------
-TotEng   =     -3301.6194 KinEng   =       656.0675 Temp     =       302.8858 
-PotEng   =     -3957.6869 E_bond   =         1.1585 E_angle  =         3.3908 
-E_dihed  =         0.1060 E_impro  =         0.0000 E_vdwl   =       753.8634 
-E_coul   =     14749.7620 E_long   =    -19465.9676 Press    =       -53.2272 
-Volume   =     10955.6159 
-SHAKE stats (type/ave/delta) on step 123000
-  2 1.09001 3.87328e-06
-  4 0.945006 0
-  5 1.00001 7.7079e-06
-  6 109.47 0.00077967
----------------- Step   123000 ----- CPU =    335.6202 (sec) ----------------
-TotEng   =     -3357.7804 KinEng   =       651.8523 Temp     =       300.9398 
-PotEng   =     -4009.6327 E_bond   =         0.0011 E_angle  =         4.7208 
-E_dihed  =         0.5692 E_impro  =         0.0000 E_vdwl   =       797.1154 
-E_coul   =     14654.0106 E_long   =    -19466.0499 Press    =       570.0381 
-Volume   =     10931.3191 
-SHAKE stats (type/ave/delta) on step 124000
-  2 1.08991 2.32725e-06
-  4 0.944921 0
-  5 0.99992 1.04721e-05
-  6 109.47 0.000947762
----------------- Step   124000 ----- CPU =    338.2954 (sec) ----------------
-TotEng   =     -3421.3920 KinEng   =       631.4891 Temp     =       291.5388 
-PotEng   =     -4052.8810 E_bond   =         0.3580 E_angle  =         6.2627 
-E_dihed  =         0.5000 E_impro  =         0.0000 E_vdwl   =       800.3886 
-E_coul   =     14608.5718 E_long   =    -19468.9622 Press    =       433.0036 
-Volume   =     10746.8755 
-SHAKE stats (type/ave/delta) on step 125000
-  2 1.08993 4.97715e-06
-  4 0.944937 0
-  5 0.999935 1.22967e-05
-  6 109.47 0.00121269
----------------- Step   125000 ----- CPU =    340.9956 (sec) ----------------
-TotEng   =     -3394.0879 KinEng   =       627.0591 Temp     =       289.4936 
-PotEng   =     -4021.1470 E_bond   =         0.7200 E_angle  =         4.9893 
-E_dihed  =         0.6825 E_impro  =         0.0000 E_vdwl   =       779.6225 
-E_coul   =     14661.3533 E_long   =    -19468.5147 Press    =       265.0139 
-Volume   =     10892.1352 
-SHAKE stats (type/ave/delta) on step 126000
-  2 1.08994 3.76213e-07
-  4 0.944949 0
-  5 0.999947 4.32588e-06
-  6 109.47 0.000361708
----------------- Step   126000 ----- CPU =    343.6330 (sec) ----------------
-TotEng   =     -3317.6696 KinEng   =       642.6830 Temp     =       296.7066 
-PotEng   =     -3960.3526 E_bond   =         0.0256 E_angle  =         7.0477 
-E_dihed  =         0.4887 E_impro  =         0.0000 E_vdwl   =       712.0954 
-E_coul   =     14787.7248 E_long   =    -19467.7347 Press    =      -864.6200 
-Volume   =     11036.8488 
-SHAKE stats (type/ave/delta) on step 127000
-  2 1.08994 3.49472e-06
-  4 0.944948 0
-  5 0.999946 5.96578e-06
-  6 109.47 0.000564727
----------------- Step   127000 ----- CPU =    346.2783 (sec) ----------------
-TotEng   =     -3322.1903 KinEng   =       664.8342 Temp     =       306.9332 
-PotEng   =     -3987.0246 E_bond   =         0.4682 E_angle  =         3.4996 
-E_dihed  =         0.2360 E_impro  =         0.0000 E_vdwl   =       799.1491 
-E_coul   =     14677.9798 E_long   =    -19468.3574 Press    =       787.6001 
-Volume   =     10908.8519 
-SHAKE stats (type/ave/delta) on step 128000
-  2 1.09006 1.81595e-06
-  4 0.945049 0
-  5 1.00005 7.46242e-06
-  6 109.47 0.000538402
----------------- Step   128000 ----- CPU =    348.9922 (sec) ----------------
-TotEng   =     -3284.9604 KinEng   =       632.7461 Temp     =       292.1191 
-PotEng   =     -3917.7065 E_bond   =         0.3688 E_angle  =         5.9880 
-E_dihed  =         1.2646 E_impro  =         0.0000 E_vdwl   =       738.5715 
-E_coul   =     14804.3190 E_long   =    -19468.2185 Press    =      -266.1534 
-Volume   =     11268.4275 
-SHAKE stats (type/ave/delta) on step 129000
-  2 1.09002 4.24566e-06
-  4 0.945014 0
-  5 1.00002 1.04116e-05
-  6 109.47 0.00104747
----------------- Step   129000 ----- CPU =    351.7323 (sec) ----------------
-TotEng   =     -3372.0230 KinEng   =       637.1018 Temp     =       294.1300 
-PotEng   =     -4009.1248 E_bond   =         0.6482 E_angle  =         2.7364 
-E_dihed  =         0.5902 E_impro  =         0.0000 E_vdwl   =       805.0290 
-E_coul   =     14652.2779 E_long   =    -19470.4065 Press    =       872.5875 
-Volume   =     10881.3160 
-SHAKE stats (type/ave/delta) on step 130000
-  2 1.09008 1.85892e-06
-  4 0.945071 0
-  5 1.00008 8.46826e-06
-  6 109.47 0.000903545
----------------- Step   130000 ----- CPU =    354.3943 (sec) ----------------
-TotEng   =     -3393.1773 KinEng   =       628.3757 Temp     =       290.1014 
-PotEng   =     -4021.5529 E_bond   =         0.2165 E_angle  =         5.8155 
-E_dihed  =         0.6162 E_impro  =         0.0000 E_vdwl   =       789.0642 
-E_coul   =     14650.7043 E_long   =    -19467.9696 Press    =       169.6118 
-Volume   =     10919.9395 
-SHAKE stats (type/ave/delta) on step 131000
-  2 1.08995 1.84144e-07
-  4 0.94496 0
-  5 0.999959 3.69547e-06
-  6 109.47 0.000381394
----------------- Step   131000 ----- CPU =    357.0615 (sec) ----------------
-TotEng   =     -3383.6117 KinEng   =       643.6916 Temp     =       297.1723 
-PotEng   =     -4027.3033 E_bond   =         0.3196 E_angle  =         4.5483 
-E_dihed  =         1.2246 E_impro  =         0.0000 E_vdwl   =       781.9624 
-E_coul   =     14650.8257 E_long   =    -19466.1838 Press    =       -76.5693 
-Volume   =     11005.5193 
-SHAKE stats (type/ave/delta) on step 132000
-  2 1.08993 1.96042e-06
-  4 0.944935 0
-  5 0.999934 1.20308e-05
-  6 109.47 0.000840687
----------------- Step   132000 ----- CPU =    359.7502 (sec) ----------------
-TotEng   =     -3344.1802 KinEng   =       648.6811 Temp     =       299.4758 
-PotEng   =     -3992.8613 E_bond   =         0.4064 E_angle  =         3.7298 
-E_dihed  =         0.2111 E_impro  =         0.0000 E_vdwl   =       775.7385 
-E_coul   =     14693.3249 E_long   =    -19466.2720 Press    =       117.3356 
-Volume   =     11122.9611 
-SHAKE stats (type/ave/delta) on step 133000
-  2 1.08996 3.0607e-06
-  4 0.944965 0
-  5 0.999964 9.07967e-06
-  6 109.47 0.000739855
----------------- Step   133000 ----- CPU =    362.4128 (sec) ----------------
-TotEng   =     -3392.7811 KinEng   =       626.5670 Temp     =       289.2664 
-PotEng   =     -4019.3481 E_bond   =         0.2269 E_angle  =         3.7344 
-E_dihed  =         1.3041 E_impro  =         0.0000 E_vdwl   =       737.1463 
-E_coul   =     14706.5228 E_long   =    -19468.2826 Press    =      -886.5306 
-Volume   =     10913.4143 
-SHAKE stats (type/ave/delta) on step 134000
-  2 1.08991 1.08074e-06
-  4 0.944922 0
-  5 0.999918 5.76762e-06
-  6 109.47 0.00055975
----------------- Step   134000 ----- CPU =    365.1652 (sec) ----------------
-TotEng   =     -3341.2928 KinEng   =       677.9594 Temp     =       312.9927 
-PotEng   =     -4019.2522 E_bond   =         0.1843 E_angle  =         4.1314 
-E_dihed  =         0.8976 E_impro  =         0.0000 E_vdwl   =       836.5513 
-E_coul   =     14605.3353 E_long   =    -19466.3521 Press    =      1309.6646 
-Volume   =     10965.9776 
-SHAKE stats (type/ave/delta) on step 135000
-  2 1.09 9.79873e-07
-  4 0.945004 1.11022e-15
-  5 1 6.67806e-06
-  6 109.47 0.000538829
----------------- Step   135000 ----- CPU =    367.9059 (sec) ----------------
-TotEng   =     -3349.7465 KinEng   =       612.8783 Temp     =       282.9468 
-PotEng   =     -3962.6248 E_bond   =         0.3907 E_angle  =         2.7805 
-E_dihed  =         0.1471 E_impro  =         0.0000 E_vdwl   =       787.4579 
-E_coul   =     14715.1174 E_long   =    -19468.5184 Press    =       754.5679 
-Volume   =     10861.6036 
-SHAKE stats (type/ave/delta) on step 136000
-  2 1.09002 7.66712e-07
-  4 0.945021 0
-  5 1.00002 4.67199e-06
-  6 109.47 0.000428222
----------------- Step   136000 ----- CPU =    370.5525 (sec) ----------------
-TotEng   =     -3372.8921 KinEng   =       643.0789 Temp     =       296.8894 
-PotEng   =     -4015.9710 E_bond   =         0.4618 E_angle  =         5.7084 
-E_dihed  =         0.1361 E_impro  =         0.0000 E_vdwl   =       785.4987 
-E_coul   =     14659.1966 E_long   =    -19466.9727 Press    =        -6.1473 
-Volume   =     11127.4014 
-SHAKE stats (type/ave/delta) on step 137000
-  2 1.09008 1.21269e-06
-  4 0.94507 0
-  5 1.00007 7.16294e-06
-  6 109.47 0.000653261
----------------- Step   137000 ----- CPU =    373.2244 (sec) ----------------
-TotEng   =     -3358.6774 KinEng   =       634.7807 Temp     =       293.0584 
-PotEng   =     -3993.4580 E_bond   =         0.4677 E_angle  =         4.7103 
-E_dihed  =         0.7811 E_impro  =         0.0000 E_vdwl   =       755.5333 
-E_coul   =     14713.2431 E_long   =    -19468.1936 Press    =      -789.9444 
-Volume   =     11164.6411 
-SHAKE stats (type/ave/delta) on step 138000
-  2 1.0901 8.79822e-07
-  4 0.945082 0
-  5 1.00009 6.08389e-06
-  6 109.47 0.000512809
----------------- Step   138000 ----- CPU =    375.9034 (sec) ----------------
-TotEng   =     -3372.2599 KinEng   =       664.3140 Temp     =       306.6930 
-PotEng   =     -4036.5740 E_bond   =         0.0520 E_angle  =         4.6445 
-E_dihed  =         0.5576 E_impro  =         0.0000 E_vdwl   =       795.5929 
-E_coul   =     14629.8305 E_long   =    -19467.2515 Press    =        55.0593 
-Volume   =     11127.7613 
-SHAKE stats (type/ave/delta) on step 139000
-  2 1.08996 8.50041e-07
-  4 0.944963 0
-  5 0.999961 3.87236e-06
-  6 109.47 0.000411364
----------------- Step   139000 ----- CPU =    378.5519 (sec) ----------------
-TotEng   =     -3343.4409 KinEng   =       662.1791 Temp     =       305.7074 
-PotEng   =     -4005.6199 E_bond   =         0.3752 E_angle  =         4.0296 
-E_dihed  =         0.1420 E_impro  =         0.0000 E_vdwl   =       759.3660 
-E_coul   =     14698.1497 E_long   =    -19467.6825 Press    =      -411.9999 
-Volume   =     11115.1343 
-SHAKE stats (type/ave/delta) on step 140000
-  2 1.09001 1.40698e-06
-  4 0.945009 0
-  5 1.00001 5.9067e-06
-  6 109.47 0.000541115
----------------- Step   140000 ----- CPU =    381.3261 (sec) ----------------
-TotEng   =     -3339.2517 KinEng   =       645.1978 Temp     =       297.8676 
-PotEng   =     -3984.4494 E_bond   =         0.6827 E_angle  =         4.1743 
-E_dihed  =         0.4564 E_impro  =         0.0000 E_vdwl   =       808.8761 
-E_coul   =     14663.6218 E_long   =    -19462.2609 Press    =       710.9484 
-Volume   =     11043.4803 
-SHAKE stats (type/ave/delta) on step 141000
-  2 1.08997 9.20828e-07
-  4 0.944971 0
-  5 0.99997 4.91576e-06
-  6 109.47 0.000422008
----------------- Step   141000 ----- CPU =    384.0384 (sec) ----------------
-TotEng   =     -3316.9844 KinEng   =       637.6272 Temp     =       294.3725 
-PotEng   =     -3954.6115 E_bond   =         0.2668 E_angle  =         3.7342 
-E_dihed  =         1.4423 E_impro  =         0.0000 E_vdwl   =       698.9844 
-E_coul   =     14807.4848 E_long   =    -19466.5240 Press    =     -1170.8668 
-Volume   =     11048.4904 
-SHAKE stats (type/ave/delta) on step 142000
-  2 1.09 6.71265e-07
-  4 0.944998 0
-  5 0.999998 4.32618e-06
-  6 109.47 0.000373274
----------------- Step   142000 ----- CPU =    386.6953 (sec) ----------------
-TotEng   =     -3354.4286 KinEng   =       652.1910 Temp     =       301.0962 
-PotEng   =     -4006.6196 E_bond   =         0.3200 E_angle  =         5.1831 
-E_dihed  =         0.8423 E_impro  =         0.0000 E_vdwl   =       755.7026 
-E_coul   =     14700.7673 E_long   =    -19469.4349 Press    =        18.1784 
-Volume   =     10711.3198 
-SHAKE stats (type/ave/delta) on step 143000
-  2 1.08999 1.07309e-06
-  4 0.94499 0
-  5 0.99999 5.2979e-06
-  6 109.47 0.000450954
----------------- Step   143000 ----- CPU =    389.3679 (sec) ----------------
-TotEng   =     -3262.5889 KinEng   =       670.0293 Temp     =       309.3316 
-PotEng   =     -3932.6181 E_bond   =         0.5472 E_angle  =         3.8074 
-E_dihed  =         0.3035 E_impro  =         0.0000 E_vdwl   =       720.3449 
-E_coul   =     14803.9532 E_long   =    -19461.5743 Press    =      -453.8097 
-Volume   =     11044.1738 
-SHAKE stats (type/ave/delta) on step 144000
-  2 1.08996 1.88047e-06
-  4 0.944962 0
-  5 0.999961 3.80971e-06
-  6 109.47 0.000433559
----------------- Step   144000 ----- CPU =    391.9484 (sec) ----------------
-TotEng   =     -3394.2979 KinEng   =       638.8030 Temp     =       294.9154 
-PotEng   =     -4033.1009 E_bond   =         0.0011 E_angle  =         4.8868 
-E_dihed  =         0.6515 E_impro  =         0.0000 E_vdwl   =       825.1568 
-E_coul   =     14605.4804 E_long   =    -19469.2774 Press    =       758.5328 
-Volume   =     11056.9124 
-SHAKE stats (type/ave/delta) on step 145000
-  2 1.08992 1.01604e-06
-  4 0.944929 0
-  5 0.999927 8.23651e-06
-  6 109.47 0.000496128
----------------- Step   145000 ----- CPU =    394.5535 (sec) ----------------
-TotEng   =     -3349.2951 KinEng   =       659.4889 Temp     =       304.4654 
-PotEng   =     -4008.7840 E_bond   =         0.4618 E_angle  =         6.3985 
-E_dihed  =         0.4459 E_impro  =         0.0000 E_vdwl   =       752.2785 
-E_coul   =     14696.2609 E_long   =    -19464.6295 Press    =      -384.3586 
-Volume   =     11029.9272 
-SHAKE stats (type/ave/delta) on step 146000
-  2 1.09003 1.62727e-06
-  4 0.945022 0
-  5 1.00002 1.02979e-05
-  6 109.47 0.0010659
----------------- Step   146000 ----- CPU =    397.2260 (sec) ----------------
-TotEng   =     -3330.8977 KinEng   =       675.0511 Temp     =       311.6500 
-PotEng   =     -4005.9488 E_bond   =         0.0016 E_angle  =         3.1603 
-E_dihed  =         0.0792 E_impro  =         0.0000 E_vdwl   =       792.9179 
-E_coul   =     14665.4187 E_long   =    -19467.5264 Press    =       814.1827 
-Volume   =     10789.0478 
-SHAKE stats (type/ave/delta) on step 147000
-  2 1.09007 5.97226e-07
-  4 0.945061 0
-  5 1.00007 5.44772e-06
-  6 109.47 0.00048524
----------------- Step   147000 ----- CPU =    400.0362 (sec) ----------------
-TotEng   =     -3400.4516 KinEng   =       633.9127 Temp     =       292.6577 
-PotEng   =     -4034.3643 E_bond   =         0.1293 E_angle  =         3.8242 
-E_dihed  =         0.2593 E_impro  =         0.0000 E_vdwl   =       777.5712 
-E_coul   =     14651.7848 E_long   =    -19467.9331 Press    =        39.4876 
-Volume   =     10853.0261 
-SHAKE stats (type/ave/delta) on step 148000
-  2 1.08998 1.24115e-06
-  4 0.944979 0
-  5 0.999979 7.31678e-06
-  6 109.47 0.000618159
----------------- Step   148000 ----- CPU =    402.6717 (sec) ----------------
-TotEng   =     -3351.8389 KinEng   =       638.8544 Temp     =       294.9391 
-PotEng   =     -3990.6933 E_bond   =         0.3459 E_angle  =         2.6360 
-E_dihed  =         0.1900 E_impro  =         0.0000 E_vdwl   =       801.0882 
-E_coul   =     14672.6685 E_long   =    -19467.6219 Press    =       818.4220 
-Volume   =     10848.4612 
-SHAKE stats (type/ave/delta) on step 149000
-  2 1.09002 2.06912e-06
-  4 0.945016 0
-  5 1.00002 6.96177e-06
-  6 109.47 0.000648038
----------------- Step   149000 ----- CPU =    405.3109 (sec) ----------------
-TotEng   =     -3284.3625 KinEng   =       655.8788 Temp     =       302.7987 
-PotEng   =     -3940.2413 E_bond   =         0.7887 E_angle  =         3.0462 
-E_dihed  =         0.8382 E_impro  =         0.0000 E_vdwl   =       757.7753 
-E_coul   =     14765.1834 E_long   =    -19467.8731 Press    =       381.8246 
-Volume   =     10920.3573 
-SHAKE stats (type/ave/delta) on step 150000
-  2 1.08991 5.79569e-07
-  4 0.944923 0
-  5 0.999919 3.69051e-06
-  6 109.47 0.00037559
----------------- Step   150000 ----- CPU =    407.9340 (sec) ----------------
-TotEng   =     -3383.8401 KinEng   =       605.2900 Temp     =       279.4435 
-PotEng   =     -3989.1301 E_bond   =         0.3301 E_angle  =         4.7596 
-E_dihed  =         1.5049 E_impro  =         0.0000 E_vdwl   =       787.1663 
-E_coul   =     14679.3194 E_long   =    -19462.2103 Press    =       342.6851 
-Volume   =     11006.7192 
-SHAKE stats (type/ave/delta) on step 151000
-  2 1.09008 1.24457e-06
-  4 0.945067 0
-  5 1.00007 9.64418e-06
-  6 109.47 0.000680386
----------------- Step   151000 ----- CPU =    410.5489 (sec) ----------------
-TotEng   =     -3347.2214 KinEng   =       621.9024 Temp     =       287.1129 
-PotEng   =     -3969.1239 E_bond   =         0.0257 E_angle  =         5.5078 
-E_dihed  =         0.0323 E_impro  =         0.0000 E_vdwl   =       795.3123 
-E_coul   =     14696.2279 E_long   =    -19466.2299 Press    =       748.8950 
-Volume   =     10980.6894 
-SHAKE stats (type/ave/delta) on step 152000
-  2 1.0901 1.05048e-05
-  4 0.945084 0
-  5 1.0001 2.10799e-05
-  6 109.47 0.00134894
----------------- Step   152000 ----- CPU =    413.1481 (sec) ----------------
-TotEng   =     -3331.6633 KinEng   =       633.3104 Temp     =       292.3796 
-PotEng   =     -3964.9738 E_bond   =         0.6627 E_angle  =         2.8360 
-E_dihed  =         0.5619 E_impro  =         0.0000 E_vdwl   =       783.1411 
-E_coul   =     14714.7547 E_long   =    -19466.9301 Press    =       408.7655 
-Volume   =     11080.5285 
-SHAKE stats (type/ave/delta) on step 153000
-  2 1.09007 1.1142e-06
-  4 0.945057 0
-  5 1.00006 7.82388e-06
-  6 109.47 0.000591738
----------------- Step   153000 ----- CPU =    415.8201 (sec) ----------------
-TotEng   =     -3324.9614 KinEng   =       635.3640 Temp     =       293.3277 
-PotEng   =     -3960.3255 E_bond   =         0.0646 E_angle  =         4.5448 
-E_dihed  =         0.1132 E_impro  =         0.0000 E_vdwl   =       749.8125 
-E_coul   =     14750.0399 E_long   =    -19464.9004 Press    =      -277.9092 
-Volume   =     11165.3264 
-SHAKE stats (type/ave/delta) on step 154000
-  2 1.08989 2.18074e-06
-  4 0.944903 0
-  5 0.999899 7.52339e-06
-  6 109.47 0.000750695
----------------- Step   154000 ----- CPU =    418.4196 (sec) ----------------
-TotEng   =     -3398.7814 KinEng   =       614.7416 Temp     =       283.8070 
-PotEng   =     -4013.5230 E_bond   =         0.5768 E_angle  =         1.7789 
-E_dihed  =         0.8205 E_impro  =         0.0000 E_vdwl   =       823.0194 
-E_coul   =     14627.5243 E_long   =    -19467.2428 Press    =      1062.5784 
-Volume   =     10804.4388 
-SHAKE stats (type/ave/delta) on step 155000
-  2 1.09006 4.24218e-06
-  4 0.945049 0
-  5 1.00005 1.17547e-05
-  6 109.47 0.00155381
----------------- Step   155000 ----- CPU =    421.0745 (sec) ----------------
-TotEng   =     -3333.2752 KinEng   =       629.4450 Temp     =       290.5951 
-PotEng   =     -3962.7202 E_bond   =         0.9678 E_angle  =         6.5539 
-E_dihed  =         0.0933 E_impro  =         0.0000 E_vdwl   =       800.8601 
-E_coul   =     14694.4592 E_long   =    -19465.6546 Press    =       941.4387 
-Volume   =     11106.1334 
-SHAKE stats (type/ave/delta) on step 156000
-  2 1.09001 7.69808e-07
-  4 0.945006 0
-  5 1.00001 7.30657e-06
-  6 109.47 0.000567761
----------------- Step   156000 ----- CPU =    423.7192 (sec) ----------------
-TotEng   =     -3315.7806 KinEng   =       639.5218 Temp     =       295.2472 
-PotEng   =     -3955.3024 E_bond   =         1.1646 E_angle  =         2.2351 
-E_dihed  =         0.2297 E_impro  =         0.0000 E_vdwl   =       730.0661 
-E_coul   =     14777.4718 E_long   =    -19466.4697 Press    =      -507.9674 
-Volume   =     10922.2932 
-SHAKE stats (type/ave/delta) on step 157000
-  2 1.08991 9.14549e-07
-  4 0.944922 0
-  5 0.999919 8.66146e-06
-  6 109.47 0.00068768
----------------- Step   157000 ----- CPU =    426.3379 (sec) ----------------
-TotEng   =     -3377.8995 KinEng   =       636.9329 Temp     =       294.0520 
-PotEng   =     -4014.8324 E_bond   =         0.7331 E_angle  =         3.5199 
-E_dihed  =         0.3414 E_impro  =         0.0000 E_vdwl   =       819.9510 
-E_coul   =     14628.1289 E_long   =    -19467.5068 Press    =      1000.3256 
-Volume   =     11066.3129 
-SHAKE stats (type/ave/delta) on step 158000
-  2 1.09005 9.17854e-07
-  4 0.945043 0
-  5 1.00005 6.11804e-06
-  6 109.47 0.000500877
----------------- Step   158000 ----- CPU =    428.9547 (sec) ----------------
-TotEng   =     -3344.4440 KinEng   =       636.0057 Temp     =       293.6239 
-PotEng   =     -3980.4497 E_bond   =         0.0303 E_angle  =         4.6599 
-E_dihed  =         0.5569 E_impro  =         0.0000 E_vdwl   =       793.4546 
-E_coul   =     14690.9089 E_long   =    -19470.0603 Press    =       751.4277 
-Volume   =     10973.7789 
-SHAKE stats (type/ave/delta) on step 159000
-  2 1.08987 6.97527e-07
-  4 0.944884 0
-  5 0.99988 7.03581e-06
-  6 109.47 0.000545737
----------------- Step   159000 ----- CPU =    431.5264 (sec) ----------------
-TotEng   =     -3277.5717 KinEng   =       649.7750 Temp     =       299.9808 
-PotEng   =     -3927.3467 E_bond   =         0.4770 E_angle  =         3.5075 
-E_dihed  =         0.2010 E_impro  =         0.0000 E_vdwl   =       703.7501 
-E_coul   =     14831.1662 E_long   =    -19466.4485 Press    =      -684.9851 
-Volume   =     11110.9804 
-SHAKE stats (type/ave/delta) on step 160000
-  2 1.08989 3.35715e-06
-  4 0.944901 0
-  5 0.999896 1.96688e-05
-  6 109.47 0.00101077
----------------- Step   160000 ----- CPU =    434.3612 (sec) ----------------
-TotEng   =     -3352.5814 KinEng   =       672.9155 Temp     =       310.6640 
-PotEng   =     -4025.4969 E_bond   =         0.6118 E_angle  =         2.4114 
-E_dihed  =         1.0319 E_impro  =         0.0000 E_vdwl   =       778.2143 
-E_coul   =     14660.8600 E_long   =    -19468.6264 Press    =       112.5546 
-Volume   =     10936.7599 
-SHAKE stats (type/ave/delta) on step 161000
-  2 1.08991 8.59166e-07
-  4 0.944922 0
-  5 0.999919 5.53085e-06
-  6 109.47 0.00044043
----------------- Step   161000 ----- CPU =    436.9500 (sec) ----------------
-TotEng   =     -3334.5253 KinEng   =       638.0220 Temp     =       294.5548 
-PotEng   =     -3972.5474 E_bond   =         0.6785 E_angle  =         2.0565 
-E_dihed  =         0.3054 E_impro  =         0.0000 E_vdwl   =       718.4459 
-E_coul   =     14774.2575 E_long   =    -19468.2912 Press    =      -744.1864 
-Volume   =     10970.8341 
-SHAKE stats (type/ave/delta) on step 162000
-  2 1.08991 1.16442e-06
-  4 0.944921 0
-  5 0.999918 7.05557e-06
-  6 109.47 0.000610141
----------------- Step   162000 ----- CPU =    439.5090 (sec) ----------------
-TotEng   =     -3394.9141 KinEng   =       649.2346 Temp     =       299.7313 
-PotEng   =     -4044.1488 E_bond   =         0.5699 E_angle  =         3.6824 
-E_dihed  =         0.5932 E_impro  =         0.0000 E_vdwl   =       835.6613 
-E_coul   =     14582.6431 E_long   =    -19467.2986 Press    =      1193.9232 
-Volume   =     10713.4502 
-SHAKE stats (type/ave/delta) on step 163000
-  2 1.0901 3.2733e-06
-  4 0.945087 0
-  5 1.00009 7.99668e-06
-  6 109.47 0.000782618
----------------- Step   163000 ----- CPU =    442.0996 (sec) ----------------
-TotEng   =     -3366.4453 KinEng   =       658.6842 Temp     =       304.0939 
-PotEng   =     -4025.1295 E_bond   =         1.7434 E_angle  =         3.3284 
-E_dihed  =         1.0634 E_impro  =         0.0000 E_vdwl   =       740.0737 
-E_coul   =     14696.0041 E_long   =    -19467.3424 Press    =      -358.2293 
-Volume   =     10834.6854 
-SHAKE stats (type/ave/delta) on step 164000
-  2 1.09009 1.28295e-06
-  4 0.945082 0
-  5 1.00009 8.31422e-06
-  6 109.47 0.000703444
----------------- Step   164000 ----- CPU =    444.7043 (sec) ----------------
-TotEng   =     -3343.8594 KinEng   =       643.6519 Temp     =       297.1539 
-PotEng   =     -3987.5112 E_bond   =         1.6216 E_angle  =         5.5031 
-E_dihed  =         1.0227 E_impro  =         0.0000 E_vdwl   =       685.5941 
-E_coul   =     14785.6050 E_long   =    -19466.8578 Press    =     -1979.0551 
-Volume   =     11148.5500 
-SHAKE stats (type/ave/delta) on step 165000
-  2 1.08996 2.71435e-07
-  4 0.944965 0
-  5 0.999963 3.91681e-06
-  6 109.47 0.000366358
----------------- Step   165000 ----- CPU =    447.2721 (sec) ----------------
-TotEng   =     -3361.6933 KinEng   =       627.8732 Temp     =       289.8694 
-PotEng   =     -3989.5664 E_bond   =         0.6715 E_angle  =         4.8929 
-E_dihed  =         0.3694 E_impro  =         0.0000 E_vdwl   =       800.4957 
-E_coul   =     14675.0523 E_long   =    -19471.0482 Press    =       912.7221 
-Volume   =     10949.2036 
-SHAKE stats (type/ave/delta) on step 166000
-  2 1.08995 3.02519e-07
-  4 0.944955 0
-  5 0.999953 4.86369e-06
-  6 109.47 0.000378002
----------------- Step   166000 ----- CPU =    449.8791 (sec) ----------------
-TotEng   =     -3371.1606 KinEng   =       628.8206 Temp     =       290.3068 
-PotEng   =     -3999.9812 E_bond   =         0.0611 E_angle  =         4.6073 
-E_dihed  =         1.1143 E_impro  =         0.0000 E_vdwl   =       736.0958 
-E_coul   =     14727.1374 E_long   =    -19468.9972 Press    =      -807.9682 
-Volume   =     11077.1712 
-SHAKE stats (type/ave/delta) on step 167000
-  2 1.08997 3.35018e-07
-  4 0.944971 0
-  5 0.99997 4.43229e-06
-  6 109.47 0.000380947
----------------- Step   167000 ----- CPU =    452.4697 (sec) ----------------
-TotEng   =     -3355.0452 KinEng   =       634.2988 Temp     =       292.8359 
-PotEng   =     -3989.3440 E_bond   =         1.1827 E_angle  =         4.5638 
-E_dihed  =         0.9274 E_impro  =         0.0000 E_vdwl   =       750.7536 
-E_coul   =     14721.3084 E_long   =    -19468.0798 Press    =        22.4121 
-Volume   =     10811.4120 
-SHAKE stats (type/ave/delta) on step 168000
-  2 1.09004 7.56756e-08
-  4 0.945035 0
-  5 1.00004 4.0842e-06
-  6 109.47 0.000365758
----------------- Step   168000 ----- CPU =    455.0521 (sec) ----------------
-TotEng   =     -3395.1164 KinEng   =       656.3020 Temp     =       302.9941 
-PotEng   =     -4051.4184 E_bond   =         0.8173 E_angle  =         6.7775 
-E_dihed  =         0.4888 E_impro  =         0.0000 E_vdwl   =       781.1169 
-E_coul   =     14629.2477 E_long   =    -19469.8665 Press    =      -350.9503 
-Volume   =     10917.2481 
-SHAKE stats (type/ave/delta) on step 169000
-  2 1.09006 1.97689e-06
-  4 0.945057 0
-  5 1.00006 6.61546e-06
-  6 109.47 0.000585321
----------------- Step   169000 ----- CPU =    457.6615 (sec) ----------------
-TotEng   =     -3348.7838 KinEng   =       673.5730 Temp     =       310.9676 
-PotEng   =     -4022.3569 E_bond   =         0.5188 E_angle  =         4.9250 
-E_dihed  =         1.0086 E_impro  =         0.0000 E_vdwl   =       748.0401 
-E_coul   =     14691.2128 E_long   =    -19468.0622 Press    =      -448.2288 
-Volume   =     11005.8634 
-SHAKE stats (type/ave/delta) on step 170000
-  2 1.09008 8.05806e-06
-  4 0.94507 0
-  5 1.00007 1.12227e-05
-  6 109.47 0.00107723
----------------- Step   170000 ----- CPU =    460.2211 (sec) ----------------
-TotEng   =     -3330.9472 KinEng   =       668.9302 Temp     =       308.8242 
-PotEng   =     -3999.8774 E_bond   =         0.5479 E_angle  =         6.4377 
-E_dihed  =         1.3334 E_impro  =         0.0000 E_vdwl   =       723.1688 
-E_coul   =     14734.9501 E_long   =    -19466.3154 Press    =     -1353.2387 
-Volume   =     11247.9325 
-SHAKE stats (type/ave/delta) on step 171000
-  2 1.09008 1.31819e-06
-  4 0.945068 0
-  5 1.00007 3.63718e-06
-  6 109.47 0.000468383
----------------- Step   171000 ----- CPU =    462.9263 (sec) ----------------
-TotEng   =     -3368.1139 KinEng   =       630.3634 Temp     =       291.0191 
-PotEng   =     -3998.4772 E_bond   =         0.4419 E_angle  =         7.0811 
-E_dihed  =         0.3819 E_impro  =         0.0000 E_vdwl   =       807.8433 
-E_coul   =     14652.3270 E_long   =    -19466.5524 Press    =       853.8223 
-Volume   =     10886.4744 
-SHAKE stats (type/ave/delta) on step 172000
-  2 1.08998 4.82368e-07
-  4 0.944986 0
-  5 0.999987 4.4605e-06
-  6 109.47 0.000412466
----------------- Step   172000 ----- CPU =    465.7232 (sec) ----------------
-TotEng   =     -3370.5126 KinEng   =       621.2147 Temp     =       286.7954 
-PotEng   =     -3991.7273 E_bond   =         0.6522 E_angle  =         5.2413 
-E_dihed  =         0.9159 E_impro  =         0.0000 E_vdwl   =       755.0616 
-E_coul   =     14710.9986 E_long   =    -19464.5970 Press    =      -720.5764 
-Volume   =     11075.7161 
-SHAKE stats (type/ave/delta) on step 173000
-  2 1.08998 3.50172e-07
-  4 0.944983 0
-  5 0.999982 4.85204e-06
-  6 109.47 0.000435205
----------------- Step   173000 ----- CPU =    468.4712 (sec) ----------------
-TotEng   =     -3357.9758 KinEng   =       637.8831 Temp     =       294.4907 
-PotEng   =     -3995.8589 E_bond   =         0.4427 E_angle  =         7.6093 
-E_dihed  =         1.3633 E_impro  =         0.0000 E_vdwl   =       805.8437 
-E_coul   =     14658.1683 E_long   =    -19469.2862 Press    =       619.4223 
-Volume   =     11079.9728 
-SHAKE stats (type/ave/delta) on step 174000
-  2 1.09005 5.44819e-06
-  4 0.945044 0
-  5 1.00005 9.85346e-06
-  6 109.47 0.0010422
----------------- Step   174000 ----- CPU =    471.1766 (sec) ----------------
-TotEng   =     -3387.5918 KinEng   =       644.8088 Temp     =       297.6880 
-PotEng   =     -4032.4006 E_bond   =         0.2005 E_angle  =         1.9634 
-E_dihed  =         0.2617 E_impro  =         0.0000 E_vdwl   =       737.7401 
-E_coul   =     14695.6870 E_long   =    -19468.2532 Press    =      -900.2342 
-Volume   =     10997.5873 
-SHAKE stats (type/ave/delta) on step 175000
-  2 1.08996 2.10427e-06
-  4 0.944968 0
-  5 0.999968 7.29538e-06
-  6 109.47 0.000542703
----------------- Step   175000 ----- CPU =    473.8916 (sec) ----------------
-TotEng   =     -3369.3254 KinEng   =       630.3327 Temp     =       291.0049 
-PotEng   =     -3999.6581 E_bond   =         0.0366 E_angle  =         5.8899 
-E_dihed  =         2.7434 E_impro  =         0.0000 E_vdwl   =       807.9292 
-E_coul   =     14650.4284 E_long   =    -19466.6857 Press    =       705.3009 
-Volume   =     10984.4979 
-SHAKE stats (type/ave/delta) on step 176000
-  2 1.08981 3.91928e-07
-  4 0.944837 0
-  5 0.999828 3.75324e-06
-  6 109.47 0.000382352
----------------- Step   176000 ----- CPU =    476.6482 (sec) ----------------
-TotEng   =     -3306.9013 KinEng   =       651.4411 Temp     =       300.7500 
-PotEng   =     -3958.3424 E_bond   =         0.3759 E_angle  =         4.5923 
-E_dihed  =         0.7095 E_impro  =         0.0000 E_vdwl   =       778.9882 
-E_coul   =     14724.9603 E_long   =    -19467.9686 Press    =       323.6854 
-Volume   =     11097.3959 
-SHAKE stats (type/ave/delta) on step 177000
-  2 1.09002 1.14131e-06
-  4 0.945018 0
-  5 1.00002 6.02642e-06
-  6 109.47 0.000661599
----------------- Step   177000 ----- CPU =    479.4206 (sec) ----------------
-TotEng   =     -3287.2102 KinEng   =       658.5424 Temp     =       304.0284 
-PotEng   =     -3945.7525 E_bond   =         1.8284 E_angle  =         3.6414 
-E_dihed  =         0.0923 E_impro  =         0.0000 E_vdwl   =       797.4843 
-E_coul   =     14719.6776 E_long   =    -19468.4766 Press    =       913.4211 
-Volume   =     11139.2792 
-SHAKE stats (type/ave/delta) on step 178000
-  2 1.09006 2.29879e-06
-  4 0.945052 0
-  5 1.00006 7.94628e-06
-  6 109.47 0.000953023
----------------- Step   178000 ----- CPU =    482.1972 (sec) ----------------
-TotEng   =     -3371.0131 KinEng   =       637.5123 Temp     =       294.3195 
-PotEng   =     -4008.5254 E_bond   =         0.2498 E_angle  =         5.3079 
-E_dihed  =         0.0362 E_impro  =         0.0000 E_vdwl   =       799.5352 
-E_coul   =     14650.6038 E_long   =    -19464.2582 Press    =       278.2771 
-Volume   =     11139.2014 
-SHAKE stats (type/ave/delta) on step 179000
-  2 1.08997 2.08049e-06
-  4 0.944976 0
-  5 0.999975 1.01886e-05
-  6 109.47 0.00092991
----------------- Step   179000 ----- CPU =    484.8945 (sec) ----------------
-TotEng   =     -3352.4448 KinEng   =       651.3476 Temp     =       300.7068 
-PotEng   =     -4003.7924 E_bond   =         0.9277 E_angle  =         2.8799 
-E_dihed  =         1.0022 E_impro  =         0.0000 E_vdwl   =       793.9468 
-E_coul   =     14662.5712 E_long   =    -19465.1202 Press    =       527.9295 
-Volume   =     10782.7750 
-SHAKE stats (type/ave/delta) on step 180000
-  2 1.09009 5.78698e-07
-  4 0.945078 0
-  5 1.00008 4.58279e-06
-  6 109.47 0.00046825
----------------- Step   180000 ----- CPU =    487.6166 (sec) ----------------
-TotEng   =     -3359.6161 KinEng   =       638.8152 Temp     =       294.9210 
-PotEng   =     -3998.4313 E_bond   =         1.6234 E_angle  =         4.2536 
-E_dihed  =         0.0644 E_impro  =         0.0000 E_vdwl   =       763.2143 
-E_coul   =     14700.4544 E_long   =    -19468.0414 Press    =       -12.1727 
-Volume   =     10898.2342 
-SHAKE stats (type/ave/delta) on step 181000
-  2 1.09012 3.93674e-07
-  4 0.945108 0
-  5 1.00012 4.27272e-06
-  6 109.47 0.000406433
----------------- Step   181000 ----- CPU =    490.3822 (sec) ----------------
-TotEng   =     -3316.6627 KinEng   =       668.3666 Temp     =       308.5639 
-PotEng   =     -3985.0293 E_bond   =         0.5758 E_angle  =         3.7053 
-E_dihed  =         1.3990 E_impro  =         0.0000 E_vdwl   =       772.1002 
-E_coul   =     14706.9627 E_long   =    -19469.7723 Press    =       483.0047 
-Volume   =     10785.5671 
-SHAKE stats (type/ave/delta) on step 182000
-  2 1.09002 5.50921e-07
-  4 0.945019 0
-  5 1.00002 4.93425e-06
-  6 109.47 0.000375438
----------------- Step   182000 ----- CPU =    493.1194 (sec) ----------------
-TotEng   =     -3323.1182 KinEng   =       667.4383 Temp     =       308.1354 
-PotEng   =     -3990.5565 E_bond   =         0.5546 E_angle  =         4.5788 
-E_dihed  =         0.3153 E_impro  =         0.0000 E_vdwl   =       780.3800 
-E_coul   =     14693.0325 E_long   =    -19469.4176 Press    =       599.6151 
-Volume   =     10738.4155 
-SHAKE stats (type/ave/delta) on step 183000
-  2 1.08987 1.62348e-06
-  4 0.944888 0
-  5 0.999881 1.10391e-05
-  6 109.47 0.000769253
----------------- Step   183000 ----- CPU =    495.9197 (sec) ----------------
-TotEng   =     -3327.1363 KinEng   =       654.3763 Temp     =       302.1051 
-PotEng   =     -3981.5126 E_bond   =         0.8074 E_angle  =         5.1172 
-E_dihed  =         0.1519 E_impro  =         0.0000 E_vdwl   =       787.3785 
-E_coul   =     14690.4521 E_long   =    -19465.4197 Press    =       497.9520 
-Volume   =     11090.1227 
-SHAKE stats (type/ave/delta) on step 184000
-  2 1.08999 1.21682e-06
-  4 0.944992 0
-  5 0.999992 6.49871e-06
-  6 109.47 0.000583317
----------------- Step   184000 ----- CPU =    498.6955 (sec) ----------------
-TotEng   =     -3363.0121 KinEng   =       679.7408 Temp     =       313.8151 
-PotEng   =     -4042.7529 E_bond   =         0.1823 E_angle  =         3.9500 
-E_dihed  =         1.1600 E_impro  =         0.0000 E_vdwl   =       790.0513 
-E_coul   =     14630.1418 E_long   =    -19468.2383 Press    =        83.7173 
-Volume   =     11048.2247 
-SHAKE stats (type/ave/delta) on step 185000
-  2 1.08995 3.04098e-06
-  4 0.944954 0
-  5 0.999953 9.00507e-06
-  6 109.47 0.000928568
----------------- Step   185000 ----- CPU =    501.2562 (sec) ----------------
-TotEng   =     -3370.6097 KinEng   =       635.3102 Temp     =       293.3029 
-PotEng   =     -4005.9199 E_bond   =         0.8065 E_angle  =         1.8021 
-E_dihed  =         1.2224 E_impro  =         0.0000 E_vdwl   =       787.4327 
-E_coul   =     14669.3492 E_long   =    -19466.5329 Press    =       620.9410 
-Volume   =     10900.8974 
-SHAKE stats (type/ave/delta) on step 186000
-  2 1.09009 1.80505e-06
-  4 0.945077 0
-  5 1.00009 7.07594e-06
-  6 109.47 0.000569213
----------------- Step   186000 ----- CPU =    503.8107 (sec) ----------------
-TotEng   =     -3340.7476 KinEng   =       645.3232 Temp     =       297.9255 
-PotEng   =     -3986.0708 E_bond   =         1.8147 E_angle  =         4.1740 
-E_dihed  =         0.1949 E_impro  =         0.0000 E_vdwl   =       781.9817 
-E_coul   =     14692.2288 E_long   =    -19466.4649 Press    =        92.1714 
-Volume   =     10981.4691 
-SHAKE stats (type/ave/delta) on step 187000
-  2 1.09 6.50212e-06
-  4 0.945003 0
-  5 1 1.73553e-05
-  6 109.47 0.00171061
----------------- Step   187000 ----- CPU =    506.3790 (sec) ----------------
-TotEng   =     -3351.8642 KinEng   =       669.4843 Temp     =       309.0800 
-PotEng   =     -4021.3485 E_bond   =         0.4434 E_angle  =         3.9580 
-E_dihed  =         0.4699 E_impro  =         0.0000 E_vdwl   =       754.1880 
-E_coul   =     14687.5455 E_long   =    -19467.9534 Press    =      -486.3771 
-Volume   =     11104.0138 
-SHAKE stats (type/ave/delta) on step 188000
-  2 1.08995 2.23564e-06
-  4 0.944955 0
-  5 0.999954 5.82241e-06
-  6 109.47 0.000498712
----------------- Step   188000 ----- CPU =    509.0169 (sec) ----------------
-TotEng   =     -3340.2278 KinEng   =       656.8189 Temp     =       303.2328 
-PotEng   =     -3997.0467 E_bond   =         0.0867 E_angle  =         3.4669 
-E_dihed  =         0.3518 E_impro  =         0.0000 E_vdwl   =       736.6889 
-E_coul   =     14731.4378 E_long   =    -19469.0788 Press    =      -753.2866 
-Volume   =     11067.1700 
-SHAKE stats (type/ave/delta) on step 189000
-  2 1.09002 9.70211e-07
-  4 0.945017 0
-  5 1.00002 4.45178e-06
-  6 109.47 0.000476598
----------------- Step   189000 ----- CPU =    511.6445 (sec) ----------------
-TotEng   =     -3399.8007 KinEng   =       647.4445 Temp     =       298.9049 
-PotEng   =     -4047.2452 E_bond   =         0.1897 E_angle  =         4.8712 
-E_dihed  =         0.3938 E_impro  =         0.0000 E_vdwl   =       747.8475 
-E_coul   =     14668.4340 E_long   =    -19468.9814 Press    =      -511.3856 
-Volume   =     10760.7149 
-SHAKE stats (type/ave/delta) on step 190000
-  2 1.08997 3.93408e-07
-  4 0.944972 0
-  5 0.999971 4.73714e-06
-  6 109.47 0.000391916
----------------- Step   190000 ----- CPU =    514.2642 (sec) ----------------
-TotEng   =     -3352.1398 KinEng   =       612.0349 Temp     =       282.5574 
-PotEng   =     -3964.1747 E_bond   =         0.1352 E_angle  =         3.4566 
-E_dihed  =         0.1413 E_impro  =         0.0000 E_vdwl   =       761.4965 
-E_coul   =     14740.3650 E_long   =    -19469.7694 Press    =       278.9532 
-Volume   =     10828.6986 
-SHAKE stats (type/ave/delta) on step 191000
-  2 1.08999 1.48537e-06
-  4 0.944989 0
-  5 0.999989 4.80323e-06
-  6 109.47 0.000375708
----------------- Step   191000 ----- CPU =    516.9010 (sec) ----------------
-TotEng   =     -3287.8264 KinEng   =       691.0689 Temp     =       319.0449 
-PotEng   =     -3978.8953 E_bond   =         0.4637 E_angle  =         3.0558 
-E_dihed  =         2.4047 E_impro  =         0.0000 E_vdwl   =       779.9782 
-E_coul   =     14698.6750 E_long   =    -19463.4728 Press    =       604.9507 
-Volume   =     10908.5669 
-SHAKE stats (type/ave/delta) on step 192000
-  2 1.09 1.15686e-06
-  4 0.945001 0
-  5 1 6.90693e-06
-  6 109.47 0.000655293
----------------- Step   192000 ----- CPU =    519.5537 (sec) ----------------
-TotEng   =     -3380.1855 KinEng   =       626.0736 Temp     =       289.0386 
-PotEng   =     -4006.2591 E_bond   =         1.0730 E_angle  =         3.2569 
-E_dihed  =         1.2277 E_impro  =         0.0000 E_vdwl   =       744.5572 
-E_coul   =     14711.6221 E_long   =    -19467.9960 Press    =      -965.9761 
-Volume   =     11064.8599 
-SHAKE stats (type/ave/delta) on step 193000
-  2 1.08999 9.14393e-07
-  4 0.944991 0
-  5 0.999991 5.33625e-06
-  6 109.47 0.000471685
----------------- Step   193000 ----- CPU =    522.1376 (sec) ----------------
-TotEng   =     -3326.6986 KinEng   =       658.7854 Temp     =       304.1406 
-PotEng   =     -3985.4840 E_bond   =         0.5943 E_angle  =         3.2995 
-E_dihed  =         0.1497 E_impro  =         0.0000 E_vdwl   =       728.1501 
-E_coul   =     14751.0049 E_long   =    -19468.6825 Press    =      -445.8709 
-Volume   =     10863.8903 
-SHAKE stats (type/ave/delta) on step 194000
-  2 1.09003 2.90293e-07
-  4 0.945026 8.88178e-16
-  5 1.00003 3.55452e-06
-  6 109.47 0.000359772
----------------- Step   194000 ----- CPU =    524.6985 (sec) ----------------
-TotEng   =     -3296.6211 KinEng   =       644.5407 Temp     =       297.5643 
-PotEng   =     -3941.1618 E_bond   =         1.3572 E_angle  =         6.0486 
-E_dihed  =         0.2236 E_impro  =         0.0000 E_vdwl   =       722.1996 
-E_coul   =     14797.7771 E_long   =    -19468.7678 Press    =      -805.3909 
-Volume   =     10990.0846 
-SHAKE stats (type/ave/delta) on step 195000
-  2 1.08999 7.79673e-06
-  4 0.944994 1.11022e-15
-  5 0.999995 9.62799e-06
-  6 109.47 0.00138031
----------------- Step   195000 ----- CPU =    527.4014 (sec) ----------------
-TotEng   =     -3295.3684 KinEng   =       671.7202 Temp     =       310.1122 
-PotEng   =     -3967.0886 E_bond   =         0.2136 E_angle  =         5.7340 
-E_dihed  =         0.7120 E_impro  =         0.0000 E_vdwl   =       755.4655 
-E_coul   =     14737.8900 E_long   =    -19467.1037 Press    =       427.5999 
-Volume   =     10792.8869 
-SHAKE stats (type/ave/delta) on step 196000
-  2 1.08997 2.92503e-07
-  4 0.944978 0
-  5 0.999978 4.21251e-06
-  6 109.47 0.000425553
----------------- Step   196000 ----- CPU =    530.0856 (sec) ----------------
-TotEng   =     -3330.3788 KinEng   =       633.8492 Temp     =       292.6284 
-PotEng   =     -3964.2281 E_bond   =         0.0138 E_angle  =         5.7193 
-E_dihed  =         0.1116 E_impro  =         0.0000 E_vdwl   =       759.3937 
-E_coul   =     14737.9173 E_long   =    -19467.3837 Press    =       291.4282 
-Volume   =     10868.5553 
-SHAKE stats (type/ave/delta) on step 197000
-  2 1.08993 1.74008e-06
-  4 0.944936 4.44089e-16
-  5 0.999933 6.11847e-06
-  6 109.47 0.00058512
----------------- Step   197000 ----- CPU =    532.6158 (sec) ----------------
-TotEng   =     -3349.5188 KinEng   =       667.8858 Temp     =       308.3420 
-PotEng   =     -4017.4046 E_bond   =         0.1091 E_angle  =         3.9496 
-E_dihed  =         1.4112 E_impro  =         0.0000 E_vdwl   =       765.0366 
-E_coul   =     14680.7549 E_long   =    -19468.6661 Press    =      -187.6319 
-Volume   =     10913.1175 
-SHAKE stats (type/ave/delta) on step 198000
-  2 1.09011 3.20793e-06
-  4 0.945098 0
-  5 1.0001 7.5559e-06
-  6 109.47 0.000584845
----------------- Step   198000 ----- CPU =    535.1923 (sec) ----------------
-TotEng   =     -3388.1982 KinEng   =       638.9168 Temp     =       294.9679 
-PotEng   =     -4027.1150 E_bond   =         0.4803 E_angle  =         3.7784 
-E_dihed  =         0.9069 E_impro  =         0.0000 E_vdwl   =       781.8275 
-E_coul   =     14651.5792 E_long   =    -19465.6874 Press    =      -110.1877 
-Volume   =     10977.0119 
-SHAKE stats (type/ave/delta) on step 199000
-  2 1.08996 1.38947e-06
-  4 0.944963 0
-  5 0.999963 6.9237e-06
-  6 109.47 0.000600577
----------------- Step   199000 ----- CPU =    537.7683 (sec) ----------------
-TotEng   =     -3324.0719 KinEng   =       671.8436 Temp     =       310.1692 
-PotEng   =     -3995.9155 E_bond   =         1.3414 E_angle  =         2.8567 
-E_dihed  =         0.0780 E_impro  =         0.0000 E_vdwl   =       749.6426 
-E_coul   =     14716.9307 E_long   =    -19466.7650 Press    =      -100.2795 
-Volume   =     10995.5636 
-SHAKE stats (type/ave/delta) on step 200000
-  2 1.09012 2.45647e-06
-  4 0.9451 0
-  5 1.00011 5.95714e-06
-  6 109.47 0.000702212
----------------- Step   200000 ----- CPU =    540.3052 (sec) ----------------
-TotEng   =     -3301.2766 KinEng   =       660.4171 Temp     =       304.8939 
-PotEng   =     -3961.6937 E_bond   =         0.5171 E_angle  =         2.4239 
-E_dihed  =         0.6752 E_impro  =         0.0000 E_vdwl   =       765.2388 
-E_coul   =     14737.2100 E_long   =    -19467.7587 Press    =        77.0552 
-Volume   =     11162.9141 
-SHAKE stats (type/ave/delta) on step 201000
-  2 1.08993 1.89992e-07
-  4 0.944939 1.22125e-15
-  5 0.999936 4.77878e-06
-  6 109.47 0.000384642
----------------- Step   201000 ----- CPU =    542.8806 (sec) ----------------
-TotEng   =     -3325.4135 KinEng   =       660.1922 Temp     =       304.7901 
-PotEng   =     -3985.6057 E_bond   =         0.8368 E_angle  =         4.6355 
-E_dihed  =         1.4061 E_impro  =         0.0000 E_vdwl   =       708.5240 
-E_coul   =     14767.5491 E_long   =    -19468.5571 Press    =     -1419.7356 
-Volume   =     11119.8425 
-SHAKE stats (type/ave/delta) on step 202000
-  2 1.08995 6.08133e-07
-  4 0.944956 0
-  5 0.999955 5.02108e-06
-  6 109.47 0.000545433
----------------- Step   202000 ----- CPU =    545.4875 (sec) ----------------
-TotEng   =     -3414.9763 KinEng   =       599.5154 Temp     =       276.7775 
-PotEng   =     -4014.4917 E_bond   =         0.2866 E_angle  =         6.3552 
-E_dihed  =         0.7234 E_impro  =         0.0000 E_vdwl   =       771.3376 
-E_coul   =     14673.4594 E_long   =    -19466.6539 Press    =      -193.3142 
-Volume   =     10944.2681 
-SHAKE stats (type/ave/delta) on step 203000
-  2 1.08986 1.19528e-06
-  4 0.944877 0
-  5 0.999872 5.188e-06
-  6 109.47 0.000453558
----------------- Step   203000 ----- CPU =    548.1019 (sec) ----------------
-TotEng   =     -3383.6051 KinEng   =       614.2715 Temp     =       283.5899 
-PotEng   =     -3997.8766 E_bond   =         0.0328 E_angle  =         4.6199 
-E_dihed  =         0.1368 E_impro  =         0.0000 E_vdwl   =       755.4775 
-E_coul   =     14710.3215 E_long   =    -19468.4650 Press    =      -489.1301 
-Volume   =     11169.2527 
-SHAKE stats (type/ave/delta) on step 204000
-  2 1.09 5.02066e-07
-  4 0.944998 1.66533e-15
-  5 0.999999 5.04701e-06
-  6 109.47 0.000457224
----------------- Step   204000 ----- CPU =    550.7077 (sec) ----------------
-TotEng   =     -3340.9796 KinEng   =       665.8052 Temp     =       307.3814 
-PotEng   =     -4006.7848 E_bond   =         0.1217 E_angle  =         4.2936 
-E_dihed  =         0.1298 E_impro  =         0.0000 E_vdwl   =       759.4053 
-E_coul   =     14695.0222 E_long   =    -19465.7574 Press    =      -311.3645 
-Volume   =     10950.2978 
-SHAKE stats (type/ave/delta) on step 205000
-  2 1.08999 7.36143e-07
-  4 0.94499 0
-  5 0.99999 5.36998e-06
-  6 109.47 0.00040172
----------------- Step   205000 ----- CPU =    553.3378 (sec) ----------------
-TotEng   =     -3318.9274 KinEng   =       683.7987 Temp     =       315.6885 
-PotEng   =     -4002.7261 E_bond   =         0.3373 E_angle  =         4.4262 
-E_dihed  =         0.3150 E_impro  =         0.0000 E_vdwl   =       731.1751 
-E_coul   =     14727.6764 E_long   =    -19466.6561 Press    =      -742.4814 
-Volume   =     10983.9439 
-SHAKE stats (type/ave/delta) on step 206000
-  2 1.08995 9.78589e-08
-  4 0.944958 0
-  5 0.999956 4.01265e-06
-  6 109.47 0.000360185
----------------- Step   206000 ----- CPU =    555.9615 (sec) ----------------
-TotEng   =     -3340.3151 KinEng   =       676.3638 Temp     =       312.2560 
-PotEng   =     -4016.6789 E_bond   =         0.0505 E_angle  =         3.4225 
-E_dihed  =         0.8394 E_impro  =         0.0000 E_vdwl   =       773.9504 
-E_coul   =     14674.5250 E_long   =    -19469.4666 Press    =       158.4170 
-Volume   =     10882.6932 
-SHAKE stats (type/ave/delta) on step 207000
-  2 1.08987 1.30444e-06
-  4 0.944886 0
-  5 0.99988 8.4874e-06
-  6 109.47 0.000784171
----------------- Step   207000 ----- CPU =    558.6760 (sec) ----------------
-TotEng   =     -3385.6268 KinEng   =       667.3599 Temp     =       308.0992 
-PotEng   =     -4052.9866 E_bond   =         0.0803 E_angle  =         2.8023 
-E_dihed  =         0.0902 E_impro  =         0.0000 E_vdwl   =       782.0867 
-E_coul   =     14632.2204 E_long   =    -19470.2666 Press    =       -55.8022 
-Volume   =     10828.0432 
-SHAKE stats (type/ave/delta) on step 208000
-  2 1.09022 4.78701e-07
-  4 0.945192 0
-  5 1.0002 4.68933e-06
-  6 109.47 0.000421555
----------------- Step   208000 ----- CPU =    561.4038 (sec) ----------------
-TotEng   =     -3300.2228 KinEng   =       663.7378 Temp     =       306.4270 
-PotEng   =     -3963.9606 E_bond   =         1.0022 E_angle  =         4.9517 
-E_dihed  =         0.7535 E_impro  =         0.0000 E_vdwl   =       744.4662 
-E_coul   =     14751.6489 E_long   =    -19466.7831 Press    =      -451.0670 
-Volume   =     11221.0643 
-SHAKE stats (type/ave/delta) on step 209000
-  2 1.08998 1.67111e-06
-  4 0.944985 0
-  5 0.999985 5.43484e-06
-  6 109.47 0.000548126
----------------- Step   209000 ----- CPU =    564.1892 (sec) ----------------
-TotEng   =     -3355.0104 KinEng   =       674.1548 Temp     =       311.2362 
-PotEng   =     -4029.1652 E_bond   =         0.0108 E_angle  =         5.8620 
-E_dihed  =         0.2052 E_impro  =         0.0000 E_vdwl   =       742.8127 
-E_coul   =     14688.9822 E_long   =    -19467.0382 Press    =      -876.1161 
-Volume   =     11122.9451 
-SHAKE stats (type/ave/delta) on step 210000
-  2 1.09005 2.6027e-06
-  4 0.945037 0
-  5 1.00004 8.90301e-06
-  6 109.47 0.00069641
----------------- Step   210000 ----- CPU =    566.7904 (sec) ----------------
-TotEng   =     -3392.5047 KinEng   =       662.4850 Temp     =       305.8486 
-PotEng   =     -4054.9897 E_bond   =         0.4681 E_angle  =         3.8991 
-E_dihed  =         0.6640 E_impro  =         0.0000 E_vdwl   =       794.3286 
-E_coul   =     14613.7045 E_long   =    -19468.0540 Press    =       151.8181 
-Volume   =     10867.2638 
-SHAKE stats (type/ave/delta) on step 211000
-  2 1.09001 3.26688e-06
-  4 0.945007 0
-  5 1.00001 1.11682e-05
-  6 109.47 0.000873083
----------------- Step   211000 ----- CPU =    569.3469 (sec) ----------------
-TotEng   =     -3333.9689 KinEng   =       617.6160 Temp     =       285.1340 
-PotEng   =     -3951.5848 E_bond   =         0.3891 E_angle  =         2.9628 
-E_dihed  =         2.2515 E_impro  =         0.0000 E_vdwl   =       744.6285 
-E_coul   =     14764.7593 E_long   =    -19466.5761 Press    =      -239.2894 
-Volume   =     11091.4866 
-SHAKE stats (type/ave/delta) on step 212000
-  2 1.08991 2.00029e-06
-  4 0.944925 0
-  5 0.999921 5.21372e-06
-  6 109.47 0.000502033
----------------- Step   212000 ----- CPU =    571.9107 (sec) ----------------
-TotEng   =     -3327.7270 KinEng   =       640.0165 Temp     =       295.4756 
-PotEng   =     -3967.7435 E_bond   =         0.0547 E_angle  =         3.3604 
-E_dihed  =         1.2082 E_impro  =         0.0000 E_vdwl   =       747.8360 
-E_coul   =     14745.6621 E_long   =    -19465.8649 Press    =       -90.1140 
-Volume   =     10962.4210 
-SHAKE stats (type/ave/delta) on step 213000
-  2 1.09 1.35404e-06
-  4 0.944997 0
-  5 0.999998 5.41965e-06
-  6 109.47 0.000474842
----------------- Step   213000 ----- CPU =    574.5061 (sec) ----------------
-TotEng   =     -3372.5884 KinEng   =       635.9294 Temp     =       293.5887 
-PotEng   =     -4008.5178 E_bond   =         0.0320 E_angle  =         4.4452 
-E_dihed  =         0.1545 E_impro  =         0.0000 E_vdwl   =       769.7395 
-E_coul   =     14684.5559 E_long   =    -19467.4450 Press    =       -43.8197 
-Volume   =     10795.5207 
-SHAKE stats (type/ave/delta) on step 214000
-  2 1.09003 8.277e-07
-  4 0.945028 0
-  5 1.00003 6.97454e-06
-  6 109.47 0.00067898
----------------- Step   214000 ----- CPU =    577.0929 (sec) ----------------
-TotEng   =     -3335.5077 KinEng   =       631.0336 Temp     =       291.3285 
-PotEng   =     -3966.5413 E_bond   =         1.0530 E_angle  =         2.1259 
-E_dihed  =         1.8941 E_impro  =         0.0000 E_vdwl   =       719.2294 
-E_coul   =     14776.0898 E_long   =    -19466.9336 Press    =     -1027.2892 
-Volume   =     11063.1561 
-SHAKE stats (type/ave/delta) on step 215000
-  2 1.08995 3.09374e-06
-  4 0.944953 0
-  5 0.999953 1.47687e-05
-  6 109.47 0.00118314
----------------- Step   215000 ----- CPU =    579.6211 (sec) ----------------
-TotEng   =     -3391.7045 KinEng   =       628.0303 Temp     =       289.9420 
-PotEng   =     -4019.7349 E_bond   =         0.3162 E_angle  =         3.6984 
-E_dihed  =         0.8990 E_impro  =         0.0000 E_vdwl   =       799.6206 
-E_coul   =     14642.2320 E_long   =    -19466.5010 Press    =       678.0803 
-Volume   =     10876.6034 
-SHAKE stats (type/ave/delta) on step 216000
-  2 1.09003 3.63907e-06
-  4 0.945029 0
-  5 1.00003 6.72335e-06
-  6 109.47 0.000587571
----------------- Step   216000 ----- CPU =    582.2553 (sec) ----------------
-TotEng   =     -3360.6418 KinEng   =       658.4893 Temp     =       304.0039 
-PotEng   =     -4019.1311 E_bond   =         0.2866 E_angle  =         2.9542 
-E_dihed  =         0.3711 E_impro  =         0.0000 E_vdwl   =       792.9854 
-E_coul   =     14652.0647 E_long   =    -19467.7931 Press    =       667.1445 
-Volume   =     10738.2135 
-SHAKE stats (type/ave/delta) on step 217000
-  2 1.08999 2.62442e-06
-  4 0.944996 0
-  5 0.999988 1.13634e-05
-  6 109.47 0.000956814
----------------- Step   217000 ----- CPU =    584.9120 (sec) ----------------
-TotEng   =     -3289.5984 KinEng   =       668.5429 Temp     =       308.6454 
-PotEng   =     -3958.1413 E_bond   =         0.7109 E_angle  =         3.5370 
-E_dihed  =         1.3235 E_impro  =         0.0000 E_vdwl   =       803.2187 
-E_coul   =     14695.6964 E_long   =    -19462.6278 Press    =      1459.1622 
-Volume   =     10756.0685 
-SHAKE stats (type/ave/delta) on step 218000
-  2 1.0899 3.10678e-07
-  4 0.944915 0
-  5 0.999911 4.53013e-06
-  6 109.47 0.000383825
----------------- Step   218000 ----- CPU =    587.5041 (sec) ----------------
-TotEng   =     -3327.8408 KinEng   =       668.6075 Temp     =       308.6752 
-PotEng   =     -3996.4483 E_bond   =         0.5970 E_angle  =         5.1698 
-E_dihed  =         1.9458 E_impro  =         0.0000 E_vdwl   =       762.6979 
-E_coul   =     14698.9966 E_long   =    -19465.8554 Press    =      -307.5346 
-Volume   =     11059.1611 
-SHAKE stats (type/ave/delta) on step 219000
-  2 1.09001 1.7043e-07
-  4 0.945009 0
-  5 1.00001 6.54797e-06
-  6 109.47 0.000439674
----------------- Step   219000 ----- CPU =    590.0600 (sec) ----------------
-TotEng   =     -3328.0471 KinEng   =       665.0211 Temp     =       307.0194 
-PotEng   =     -3993.0681 E_bond   =         0.8838 E_angle  =         3.2472 
-E_dihed  =         2.5755 E_impro  =         0.0000 E_vdwl   =       768.6676 
-E_coul   =     14698.6956 E_long   =    -19467.1378 Press    =       -11.6029 
-Volume   =     11130.4433 
-SHAKE stats (type/ave/delta) on step 220000
-  2 1.08997 2.47285e-06
-  4 0.944976 0
-  5 0.999976 8.229e-06
-  6 109.47 0.000681989
----------------- Step   220000 ----- CPU =    592.6618 (sec) ----------------
-TotEng   =     -3251.4202 KinEng   =       662.4564 Temp     =       305.8354 
-PotEng   =     -3913.8766 E_bond   =         0.2420 E_angle  =         4.4942 
-E_dihed  =         0.4594 E_impro  =         0.0000 E_vdwl   =       744.0358 
-E_coul   =     14805.6422 E_long   =    -19468.7501 Press    =       -64.4136 
-Volume   =     11288.4436 
-SHAKE stats (type/ave/delta) on step 221000
-  2 1.09002 8.31272e-07
-  4 0.945015 0
-  5 1.00002 4.66699e-06
-  6 109.47 0.000569755
----------------- Step   221000 ----- CPU =    595.3370 (sec) ----------------
-TotEng   =     -3340.0109 KinEng   =       631.6552 Temp     =       291.6154 
-PotEng   =     -3971.6661 E_bond   =         0.4817 E_angle  =         4.0235 
-E_dihed  =         0.1882 E_impro  =         0.0000 E_vdwl   =       740.6619 
-E_coul   =     14751.0294 E_long   =    -19468.0508 Press    =      -191.7220 
-Volume   =     10911.8829 
-SHAKE stats (type/ave/delta) on step 222000
-  2 1.09009 1.18154e-07
-  4 0.945074 0
-  5 1.00008 3.97785e-06
-  6 109.47 0.0003608
----------------- Step   222000 ----- CPU =    597.9666 (sec) ----------------
-TotEng   =     -3337.0153 KinEng   =       655.8506 Temp     =       302.7857 
-PotEng   =     -3992.8659 E_bond   =         0.9175 E_angle  =         3.5632 
-E_dihed  =         0.1645 E_impro  =         0.0000 E_vdwl   =       735.8995 
-E_coul   =     14732.1477 E_long   =    -19465.5583 Press    =      -971.1274 
-Volume   =     11252.1268 
-SHAKE stats (type/ave/delta) on step 223000
-  2 1.09009 2.26004e-06
-  4 0.945077 1.55431e-15
-  5 1.00008 1.04477e-05
-  6 109.47 0.00102258
----------------- Step   223000 ----- CPU =    600.5176 (sec) ----------------
-TotEng   =     -3321.5751 KinEng   =       673.9106 Temp     =       311.1234 
-PotEng   =     -3995.4857 E_bond   =         0.0898 E_angle  =         3.1790 
-E_dihed  =         1.1557 E_impro  =         0.0000 E_vdwl   =       774.7689 
-E_coul   =     14690.3081 E_long   =    -19464.9871 Press    =       258.8460 
-Volume   =     10949.4011 
-SHAKE stats (type/ave/delta) on step 224000
-  2 1.09 1.26366e-06
-  4 0.945003 1.44329e-15
-  5 1 6.92207e-06
-  6 109.47 0.000636909
----------------- Step   224000 ----- CPU =    603.0786 (sec) ----------------
-TotEng   =     -3363.2971 KinEng   =       649.9380 Temp     =       300.0560 
-PotEng   =     -4013.2350 E_bond   =         0.6058 E_angle  =         3.5212 
-E_dihed  =         0.4760 E_impro  =         0.0000 E_vdwl   =       793.2134 
-E_coul   =     14657.4047 E_long   =    -19468.4562 Press    =       118.7336 
-Volume   =     11124.0145 
-SHAKE stats (type/ave/delta) on step 225000
-  2 1.08996 1.85392e-06
-  4 0.944965 0
-  5 0.999964 1.00933e-05
-  6 109.47 0.000840426
----------------- Step   225000 ----- CPU =    605.6912 (sec) ----------------
-TotEng   =     -3272.7013 KinEng   =       678.6554 Temp     =       313.3140 
-PotEng   =     -3951.3567 E_bond   =         0.1533 E_angle  =         3.7801 
-E_dihed  =         0.7113 E_impro  =         0.0000 E_vdwl   =       735.5786 
-E_coul   =     14773.8636 E_long   =    -19465.4435 Press    =      -394.4152 
-Volume   =     11062.6524 
-SHAKE stats (type/ave/delta) on step 226000
-  2 1.09006 1.61208e-06
-  4 0.945054 0
-  5 1.00006 8.5005e-06
-  6 109.47 0.000804029
----------------- Step   226000 ----- CPU =    608.2359 (sec) ----------------
-TotEng   =     -3379.2003 KinEng   =       647.9112 Temp     =       299.1203 
-PotEng   =     -4027.1115 E_bond   =         0.5859 E_angle  =         1.3081 
-E_dihed  =         0.2138 E_impro  =         0.0000 E_vdwl   =       799.1307 
-E_coul   =     14637.1208 E_long   =    -19465.4708 Press    =       625.6524 
-Volume   =     10884.2884 
-SHAKE stats (type/ave/delta) on step 227000
-  2 1.09002 7.42497e-07
-  4 0.945023 0
-  5 1.00002 5.85243e-06
-  6 109.47 0.000636306
----------------- Step   227000 ----- CPU =    610.8222 (sec) ----------------
-TotEng   =     -3361.0629 KinEng   =       659.4287 Temp     =       304.4376 
-PotEng   =     -4020.4915 E_bond   =         0.1069 E_angle  =         6.1410 
-E_dihed  =         0.6938 E_impro  =         0.0000 E_vdwl   =       813.6684 
-E_coul   =     14627.7624 E_long   =    -19468.8640 Press    =       705.9980 
-Volume   =     10982.2379 
-SHAKE stats (type/ave/delta) on step 228000
-  2 1.08995 2.1788e-06
-  4 0.944957 0
-  5 0.999958 1.04112e-05
-  6 109.47 0.000911313
----------------- Step   228000 ----- CPU =    613.3966 (sec) ----------------
-TotEng   =     -3332.1044 KinEng   =       665.0487 Temp     =       307.0322 
-PotEng   =     -3997.1531 E_bond   =         0.0710 E_angle  =         5.0156 
-E_dihed  =         1.5297 E_impro  =         0.0000 E_vdwl   =       816.5673 
-E_coul   =     14647.7900 E_long   =    -19468.1268 Press    =      1095.2505 
-Volume   =     10923.0665 
-SHAKE stats (type/ave/delta) on step 229000
-  2 1.09006 3.31691e-06
-  4 0.945054 0
-  5 1.00006 8.41467e-06
-  6 109.47 0.000989102
----------------- Step   229000 ----- CPU =    615.9443 (sec) ----------------
-TotEng   =     -3370.0647 KinEng   =       660.1971 Temp     =       304.7923 
-PotEng   =     -4030.2618 E_bond   =         0.5455 E_angle  =         4.4006 
-E_dihed  =         1.5216 E_impro  =         0.0000 E_vdwl   =       769.9516 
-E_coul   =     14660.7883 E_long   =    -19467.4694 Press    =      -317.4343 
-Volume   =     11194.0484 
-SHAKE stats (type/ave/delta) on step 230000
-  2 1.09008 1.11228e-07
-  4 0.945072 0
-  5 1.00008 4.76482e-06
-  6 109.47 0.000356967
----------------- Step   230000 ----- CPU =    618.4952 (sec) ----------------
-TotEng   =     -3341.7831 KinEng   =       648.8817 Temp     =       299.5684 
-PotEng   =     -3990.6648 E_bond   =         0.6141 E_angle  =         3.9122 
-E_dihed  =         0.1521 E_impro  =         0.0000 E_vdwl   =       763.3805 
-E_coul   =     14708.9253 E_long   =    -19467.6491 Press    =      -209.5786 
-Volume   =     10991.0733 
-SHAKE stats (type/ave/delta) on step 231000
-  2 1.08997 5.38916e-07
-  4 0.944974 0
-  5 0.999973 6.02476e-06
-  6 109.47 0.000382779
----------------- Step   231000 ----- CPU =    621.1029 (sec) ----------------
-TotEng   =     -3327.1757 KinEng   =       681.5885 Temp     =       314.6681 
-PotEng   =     -4008.7642 E_bond   =         0.1636 E_angle  =         3.9880 
-E_dihed  =         1.7365 E_impro  =         0.0000 E_vdwl   =       755.6183 
-E_coul   =     14698.9400 E_long   =    -19469.2106 Press    =      -134.2515 
-Volume   =     10896.3068 
-SHAKE stats (type/ave/delta) on step 232000
-  2 1.09015 4.98292e-07
-  4 0.945133 0
-  5 1.00014 8.00365e-06
-  6 109.47 0.000598587
----------------- Step   232000 ----- CPU =    623.6889 (sec) ----------------
-TotEng   =     -3348.4940 KinEng   =       654.5935 Temp     =       302.2054 
-PotEng   =     -4003.0875 E_bond   =         1.1424 E_angle  =         3.6183 
-E_dihed  =         0.9453 E_impro  =         0.0000 E_vdwl   =       765.0590 
-E_coul   =     14694.4828 E_long   =    -19468.3353 Press    =      -446.1057 
-Volume   =     11104.2667 
-SHAKE stats (type/ave/delta) on step 233000
-  2 1.08994 2.35655e-07
-  4 0.944949 0
-  5 0.999947 5.68154e-06
-  6 109.47 0.000425296
----------------- Step   233000 ----- CPU =    626.2694 (sec) ----------------
-TotEng   =     -3394.9963 KinEng   =       642.5222 Temp     =       296.6324 
-PotEng   =     -4037.5185 E_bond   =         0.4295 E_angle  =         4.5633 
-E_dihed  =         1.2591 E_impro  =         0.0000 E_vdwl   =       781.1761 
-E_coul   =     14642.8513 E_long   =    -19467.7979 Press    =        83.2103 
-Volume   =     10886.6012 
-SHAKE stats (type/ave/delta) on step 234000
-  2 1.09 2.05343e-07
-  4 0.944999 0
-  5 1 4.25239e-06
-  6 109.47 0.000433306
----------------- Step   234000 ----- CPU =    629.0445 (sec) ----------------
-TotEng   =     -3330.5043 KinEng   =       664.9481 Temp     =       306.9857 
-PotEng   =     -3995.4524 E_bond   =         0.5346 E_angle  =         3.4311 
-E_dihed  =         1.7601 E_impro  =         0.0000 E_vdwl   =       703.8232 
-E_coul   =     14765.2862 E_long   =    -19470.2876 Press    =     -1197.9928 
-Volume   =     11042.0246 
-SHAKE stats (type/ave/delta) on step 235000
-  2 1.09006 1.28514e-07
-  4 0.945055 0
-  5 1.00006 5.03206e-06
-  6 109.47 0.000401537
----------------- Step   235000 ----- CPU =    631.5995 (sec) ----------------
-TotEng   =     -3393.6019 KinEng   =       652.9632 Temp     =       301.4527 
-PotEng   =     -4046.5651 E_bond   =         0.3885 E_angle  =         0.8629 
-E_dihed  =         0.7350 E_impro  =         0.0000 E_vdwl   =       759.1928 
-E_coul   =     14659.9409 E_long   =    -19467.6853 Press    =      -583.0797 
-Volume   =     10884.1334 
-SHAKE stats (type/ave/delta) on step 236000
-  2 1.08999 3.67245e-06
-  4 0.944994 0
-  5 0.999994 1.16107e-05
-  6 109.47 0.000709662
----------------- Step   236000 ----- CPU =    634.2369 (sec) ----------------
-TotEng   =     -3292.0675 KinEng   =       721.7627 Temp     =       333.2153 
-PotEng   =     -4013.8301 E_bond   =         0.1058 E_angle  =         4.2041 
-E_dihed  =         0.2253 E_impro  =         0.0000 E_vdwl   =       773.4186 
-E_coul   =     14675.3028 E_long   =    -19467.0868 Press    =       387.0705 
-Volume   =     10777.7717 
-SHAKE stats (type/ave/delta) on step 237000
-  2 1.08992 8.39902e-07
-  4 0.944933 1.44329e-15
-  5 0.999928 5.00199e-06
-  6 109.47 0.000557915
----------------- Step   237000 ----- CPU =    636.8423 (sec) ----------------
-TotEng   =     -3337.1127 KinEng   =       658.6866 Temp     =       304.0950 
-PotEng   =     -3995.7994 E_bond   =         0.5649 E_angle  =         3.1222 
-E_dihed  =         0.7044 E_impro  =         0.0000 E_vdwl   =       726.0077 
-E_coul   =     14738.5814 E_long   =    -19464.7799 Press    =     -1078.7694 
-Volume   =     11223.4574 
-SHAKE stats (type/ave/delta) on step 238000
-  2 1.09019 1.92606e-06
-  4 0.945169 0
-  5 1.00018 1.24342e-05
-  6 109.47 0.000894452
----------------- Step   238000 ----- CPU =    639.4780 (sec) ----------------
-TotEng   =     -3315.1279 KinEng   =       647.9838 Temp     =       299.1539 
-PotEng   =     -3963.1117 E_bond   =         0.0873 E_angle  =         5.5372 
-E_dihed  =         0.1828 E_impro  =         0.0000 E_vdwl   =       666.3467 
-E_coul   =     14828.8604 E_long   =    -19464.1261 Press    =     -1882.9145 
-Volume   =     11101.2374 
-SHAKE stats (type/ave/delta) on step 239000
-  2 1.08996 5.1579e-07
-  4 0.944965 0
-  5 0.999963 4.2785e-06
-  6 109.47 0.000405786
----------------- Step   239000 ----- CPU =    642.0577 (sec) ----------------
-TotEng   =     -3302.9767 KinEng   =       664.2812 Temp     =       306.6779 
-PotEng   =     -3967.2580 E_bond   =         0.5352 E_angle  =         2.3681 
-E_dihed  =         0.1870 E_impro  =         0.0000 E_vdwl   =       759.8247 
-E_coul   =     14736.9833 E_long   =    -19467.1562 Press    =       -95.0582 
-Volume   =     11183.9912 
-SHAKE stats (type/ave/delta) on step 240000
-  2 1.09002 5.20709e-07
-  4 0.945015 0
-  5 1.00002 9.81621e-06
-  6 109.47 0.000646743
----------------- Step   240000 ----- CPU =    644.6315 (sec) ----------------
-TotEng   =     -3236.6109 KinEng   =       676.8426 Temp     =       312.4771 
-PotEng   =     -3913.4535 E_bond   =         0.1872 E_angle  =         3.3439 
-E_dihed  =         0.9595 E_impro  =         0.0000 E_vdwl   =       735.4912 
-E_coul   =     14812.8095 E_long   =    -19466.2449 Press    =       -47.3121 
-Volume   =     11143.6595 
-SHAKE stats (type/ave/delta) on step 241000
-  2 1.08999 8.97565e-07
-  4 0.944989 0
-  5 0.999989 3.57566e-06
-  6 109.47 0.000421577
----------------- Step   241000 ----- CPU =    647.2723 (sec) ----------------
-TotEng   =     -3314.9450 KinEng   =       620.5925 Temp     =       286.5082 
-PotEng   =     -3935.5375 E_bond   =         1.0349 E_angle  =         2.7084 
-E_dihed  =         0.2621 E_impro  =         0.0000 E_vdwl   =       722.4434 
-E_coul   =     14804.5475 E_long   =    -19466.5338 Press    =      -672.8406 
-Volume   =     11029.3971 
-SHAKE stats (type/ave/delta) on step 242000
-  2 1.08991 6.20046e-07
-  4 0.944925 0
-  5 0.999921 6.81959e-06
-  6 109.47 0.000741078
----------------- Step   242000 ----- CPU =    649.8752 (sec) ----------------
-TotEng   =     -3294.1399 KinEng   =       691.9425 Temp     =       319.4482 
-PotEng   =     -3986.0824 E_bond   =         0.3558 E_angle  =         4.1903 
-E_dihed  =         0.3568 E_impro  =         0.0000 E_vdwl   =       757.7153 
-E_coul   =     14719.7490 E_long   =    -19468.4496 Press    =      -176.8720 
-Volume   =     11080.3086 
-SHAKE stats (type/ave/delta) on step 243000
-  2 1.08995 1.03365e-07
-  4 0.944956 0
-  5 0.999955 5.29986e-06
-  6 109.47 0.000400854
----------------- Step   243000 ----- CPU =    652.5116 (sec) ----------------
-TotEng   =     -3323.6879 KinEng   =       657.7494 Temp     =       303.6623 
-PotEng   =     -3981.4373 E_bond   =         0.9351 E_angle  =         3.3501 
-E_dihed  =         0.2409 E_impro  =         0.0000 E_vdwl   =       782.4130 
-E_coul   =     14698.8124 E_long   =    -19467.1889 Press    =       297.0195 
-Volume   =     11097.9072 
-SHAKE stats (type/ave/delta) on step 244000
-  2 1.09007 8.13689e-08
-  4 0.945063 0
-  5 1.00007 3.58346e-06
-  6 109.47 0.000359596
----------------- Step   244000 ----- CPU =    655.2148 (sec) ----------------
-TotEng   =     -3363.6602 KinEng   =       647.4303 Temp     =       298.8983 
-PotEng   =     -4011.0905 E_bond   =         0.3205 E_angle  =         5.2295 
-E_dihed  =         0.8540 E_impro  =         0.0000 E_vdwl   =       737.9973 
-E_coul   =     14710.1913 E_long   =    -19465.6832 Press    =     -1044.6856 
-Volume   =     11121.9214 
-SHAKE stats (type/ave/delta) on step 245000
-  2 1.09005 8.7997e-07
-  4 0.94504 0
-  5 1.00004 4.02903e-06
-  6 109.47 0.000420061
----------------- Step   245000 ----- CPU =    657.9671 (sec) ----------------
-TotEng   =     -3323.5984 KinEng   =       690.3678 Temp     =       318.7212 
-PotEng   =     -4013.9661 E_bond   =         1.4334 E_angle  =         3.9299 
-E_dihed  =         0.3294 E_impro  =         0.0000 E_vdwl   =       734.5591 
-E_coul   =     14713.5063 E_long   =    -19467.7243 Press    =      -681.5480 
-Volume   =     10973.8017 
-SHAKE stats (type/ave/delta) on step 246000
-  2 1.09004 5.01637e-06
-  4 0.945037 0
-  5 1.00004 1.0806e-05
-  6 109.47 0.00096104
----------------- Step   246000 ----- CPU =    660.7127 (sec) ----------------
-TotEng   =     -3363.3360 KinEng   =       595.5272 Temp     =       274.9363 
-PotEng   =     -3958.8632 E_bond   =         0.1780 E_angle  =         1.7397 
-E_dihed  =         0.0813 E_impro  =         0.0000 E_vdwl   =       769.1726 
-E_coul   =     14737.3987 E_long   =    -19467.4335 Press    =       -34.5614 
-Volume   =     11053.9710 
-SHAKE stats (type/ave/delta) on step 247000
-  2 1.09008 1.91627e-06
-  4 0.945069 0
-  5 1.00007 6.39887e-06
-  6 109.47 0.000549178
----------------- Step   247000 ----- CPU =    663.4438 (sec) ----------------
-TotEng   =     -3370.1830 KinEng   =       654.0768 Temp     =       301.9668 
-PotEng   =     -4024.2598 E_bond   =         0.1506 E_angle  =         1.8656 
-E_dihed  =         0.4139 E_impro  =         0.0000 E_vdwl   =       765.1249 
-E_coul   =     14673.4586 E_long   =    -19465.2734 Press    =       219.7281 
-Volume   =     10698.8275 
-SHAKE stats (type/ave/delta) on step 248000
-  2 1.09003 1.75292e-06
-  4 0.945024 0
-  5 1.00002 5.13932e-06
-  6 109.47 0.0005829
----------------- Step   248000 ----- CPU =    666.0632 (sec) ----------------
-TotEng   =     -3348.7753 KinEng   =       668.5599 Temp     =       308.6532 
-PotEng   =     -4017.3352 E_bond   =         0.3661 E_angle  =         5.1019 
-E_dihed  =         0.7517 E_impro  =         0.0000 E_vdwl   =       724.0487 
-E_coul   =     14718.0526 E_long   =    -19465.6562 Press    =      -887.0027 
-Volume   =     10950.9882 
-SHAKE stats (type/ave/delta) on step 249000
-  2 1.08983 1.90224e-06
-  4 0.944851 0
-  5 0.999843 5.42007e-06
-  6 109.47 0.00040812
----------------- Step   249000 ----- CPU =    668.7296 (sec) ----------------
-TotEng   =     -3295.5055 KinEng   =       637.3664 Temp     =       294.2521 
-PotEng   =     -3932.8718 E_bond   =         0.0865 E_angle  =         3.1933 
-E_dihed  =         1.6969 E_impro  =         0.0000 E_vdwl   =       768.0015 
-E_coul   =     14761.0147 E_long   =    -19466.8647 Press    =       617.2856 
-Volume   =     11013.6990 
-SHAKE stats (type/ave/delta) on step 250000
-  2 1.09003 4.07105e-06
-  4 0.945021 0
-  5 1.00002 7.27306e-06
-  6 109.47 0.000738645
----------------- Step   250000 ----- CPU =    671.4016 (sec) ----------------
-TotEng   =     -3347.0875 KinEng   =       643.9324 Temp     =       297.2834 
-PotEng   =     -3991.0199 E_bond   =         0.4459 E_angle  =         3.9489 
-E_dihed  =         1.1038 E_impro  =         0.0000 E_vdwl   =       724.4420 
-E_coul   =     14745.9949 E_long   =    -19466.9554 Press    =      -776.0568 
-Volume   =     10899.5911 
-SHAKE stats (type/ave/delta) on step 251000
-  2 1.09004 1.31721e-07
-  4 0.945039 0
-  5 1.00004 3.74222e-06
-  6 109.47 0.000378259
----------------- Step   251000 ----- CPU =    674.0620 (sec) ----------------
-TotEng   =     -3299.5434 KinEng   =       681.1716 Temp     =       314.4756 
-PotEng   =     -3980.7150 E_bond   =         0.2574 E_angle  =         3.6882 
-E_dihed  =         1.3034 E_impro  =         0.0000 E_vdwl   =       758.0551 
-E_coul   =     14723.0306 E_long   =    -19467.0497 Press    =       314.0372 
-Volume   =     10843.2929 
-SHAKE stats (type/ave/delta) on step 252000
-  2 1.08998 1.75428e-06
-  4 0.944979 0
-  5 0.999979 5.82222e-06
-  6 109.47 0.000468242
----------------- Step   252000 ----- CPU =    676.7347 (sec) ----------------
-TotEng   =     -3393.4966 KinEng   =       625.8838 Temp     =       288.9510 
-PotEng   =     -4019.3804 E_bond   =         0.9510 E_angle  =         4.3565 
-E_dihed  =         0.7283 E_impro  =         0.0000 E_vdwl   =       765.6357 
-E_coul   =     14676.6379 E_long   =    -19467.6898 Press    =      -146.7503 
-Volume   =     10808.9560 
-SHAKE stats (type/ave/delta) on step 253000
-  2 1.09008 1.1738e-06
-  4 0.945068 0
-  5 1.00007 6.50896e-06
-  6 109.47 0.000504597
----------------- Step   253000 ----- CPU =    679.4404 (sec) ----------------
-TotEng   =     -3325.8870 KinEng   =       646.1893 Temp     =       298.3254 
-PotEng   =     -3972.0763 E_bond   =         1.1996 E_angle  =         2.6083 
-E_dihed  =         0.0628 E_impro  =         0.0000 E_vdwl   =       794.3319 
-E_coul   =     14695.7824 E_long   =    -19466.0612 Press    =       993.0766 
-Volume   =     10845.0208 
-SHAKE stats (type/ave/delta) on step 254000
-  2 1.09007 1.55759e-06
-  4 0.945062 0
-  5 1.00007 5.89268e-06
-  6 109.47 0.000501876
----------------- Step   254000 ----- CPU =    682.2364 (sec) ----------------
-TotEng   =     -3304.4248 KinEng   =       669.6445 Temp     =       309.1539 
-PotEng   =     -3974.0693 E_bond   =         0.1702 E_angle  =         3.2362 
-E_dihed  =         0.7609 E_impro  =         0.0000 E_vdwl   =       739.7158 
-E_coul   =     14745.2310 E_long   =    -19463.1833 Press    =      -306.1799 
-Volume   =     11004.1649 
-SHAKE stats (type/ave/delta) on step 255000
-  2 1.08994 5.86126e-07
-  4 0.944949 0
-  5 0.999949 1.07951e-05
-  6 109.47 0.000725639
----------------- Step   255000 ----- CPU =    684.9757 (sec) ----------------
-TotEng   =     -3340.6187 KinEng   =       674.6312 Temp     =       311.4561 
-PotEng   =     -4015.2499 E_bond   =         0.4071 E_angle  =         2.5710 
-E_dihed  =         0.3564 E_impro  =         0.0000 E_vdwl   =       787.1352 
-E_coul   =     14657.7338 E_long   =    -19463.4534 Press    =       553.0146 
-Volume   =     10874.3146 
-SHAKE stats (type/ave/delta) on step 256000
-  2 1.09013 9.17367e-07
-  4 0.945115 0
-  5 1.00012 5.98639e-06
-  6 109.47 0.000513153
----------------- Step   256000 ----- CPU =    687.8070 (sec) ----------------
-TotEng   =     -3391.4493 KinEng   =       629.2004 Temp     =       290.4821 
-PotEng   =     -4020.6497 E_bond   =         0.2760 E_angle  =         4.6743 
-E_dihed  =         0.4471 E_impro  =         0.0000 E_vdwl   =       792.3695 
-E_coul   =     14649.6403 E_long   =    -19468.0568 Press    =       -30.9467 
-Volume   =     11084.4227 
-SHAKE stats (type/ave/delta) on step 257000
-  2 1.08988 9.72828e-07
-  4 0.944899 7.77156e-16
-  5 0.999895 7.04297e-06
-  6 109.47 0.000674256
----------------- Step   257000 ----- CPU =    690.5688 (sec) ----------------
-TotEng   =     -3381.6644 KinEng   =       643.9354 Temp     =       297.2848 
-PotEng   =     -4025.5998 E_bond   =         0.2290 E_angle  =         3.8255 
-E_dihed  =         0.3087 E_impro  =         0.0000 E_vdwl   =       763.8284 
-E_coul   =     14673.0214 E_long   =    -19466.8128 Press    =       124.4765 
-Volume   =     10739.9137 
-SHAKE stats (type/ave/delta) on step 258000
-  2 1.09004 3.61449e-06
-  4 0.945034 0
-  5 1.00004 1.03392e-05
-  6 109.47 0.000992653
----------------- Step   258000 ----- CPU =    693.2343 (sec) ----------------
-TotEng   =     -3290.1162 KinEng   =       636.9455 Temp     =       294.0578 
-PotEng   =     -3927.0616 E_bond   =         0.1724 E_angle  =         3.9196 
-E_dihed  =         1.0013 E_impro  =         0.0000 E_vdwl   =       778.0845 
-E_coul   =     14756.4775 E_long   =    -19466.7169 Press    =       793.6230 
-Volume   =     10834.2903 
-SHAKE stats (type/ave/delta) on step 259000
-  2 1.08999 1.76537e-06
-  4 0.944994 0
-  5 0.999995 7.22404e-06
-  6 109.47 0.000622219
----------------- Step   259000 ----- CPU =    695.8607 (sec) ----------------
-TotEng   =     -3400.7785 KinEng   =       622.4970 Temp     =       287.3874 
-PotEng   =     -4023.2755 E_bond   =         0.3374 E_angle  =         3.7111 
-E_dihed  =         0.4277 E_impro  =         0.0000 E_vdwl   =       766.0976 
-E_coul   =     14671.8199 E_long   =    -19465.6691 Press    =      -355.0966 
-Volume   =     11104.9770 
-SHAKE stats (type/ave/delta) on step 260000
-  2 1.09006 4.17278e-07
-  4 0.945052 0
-  5 1.00005 4.23791e-06
-  6 109.47 0.000388617
----------------- Step   260000 ----- CPU =    698.4893 (sec) ----------------
-TotEng   =     -3331.8772 KinEng   =       648.1879 Temp     =       299.2481 
-PotEng   =     -3980.0651 E_bond   =         0.3913 E_angle  =         1.7957 
-E_dihed  =         1.1693 E_impro  =         0.0000 E_vdwl   =       808.4979 
-E_coul   =     14676.8647 E_long   =    -19468.7841 Press    =       508.7380 
-Volume   =     11248.9891 
-SHAKE stats (type/ave/delta) on step 261000
-  2 1.08996 2.23005e-06
-  4 0.944967 0
-  5 0.999963 7.86543e-06
-  6 109.47 0.000846253
----------------- Step   261000 ----- CPU =    701.1432 (sec) ----------------
-TotEng   =     -3329.4825 KinEng   =       620.7113 Temp     =       286.5630 
-PotEng   =     -3950.1937 E_bond   =         0.1841 E_angle  =         3.6333 
-E_dihed  =         0.2652 E_impro  =         0.0000 E_vdwl   =       793.4995 
-E_coul   =     14716.1843 E_long   =    -19463.9600 Press    =       978.7435 
-Volume   =     10892.9312 
-SHAKE stats (type/ave/delta) on step 262000
-  2 1.09014 1.61345e-06
-  4 0.945125 0
-  5 1.00013 9.80124e-06
-  6 109.47 0.000948671
----------------- Step   262000 ----- CPU =    703.9044 (sec) ----------------
-TotEng   =     -3335.0580 KinEng   =       643.8550 Temp     =       297.2477 
-PotEng   =     -3978.9129 E_bond   =         0.6034 E_angle  =         3.6562 
-E_dihed  =         1.0251 E_impro  =         0.0000 E_vdwl   =       756.0415 
-E_coul   =     14726.6528 E_long   =    -19466.8920 Press    =       119.7351 
-Volume   =     10770.8871 
-SHAKE stats (type/ave/delta) on step 263000
-  2 1.09006 8.3565e-07
-  4 0.945054 0
-  5 1.00006 6.99356e-06
-  6 109.47 0.00065543
----------------- Step   263000 ----- CPU =    706.6707 (sec) ----------------
-TotEng   =     -3364.4177 KinEng   =       658.1202 Temp     =       303.8335 
-PotEng   =     -4022.5379 E_bond   =         0.7456 E_angle  =         3.5351 
-E_dihed  =         0.5190 E_impro  =         0.0000 E_vdwl   =       809.7308 
-E_coul   =     14631.0712 E_long   =    -19468.1396 Press    =      1243.1136 
-Volume   =     10736.7386 
-SHAKE stats (type/ave/delta) on step 264000
-  2 1.09005 8.77001e-07
-  4 0.945042 0
-  5 1.00004 4.02922e-06
-  6 109.47 0.000493662
----------------- Step   264000 ----- CPU =    709.4249 (sec) ----------------
-TotEng   =     -3345.6580 KinEng   =       658.1149 Temp     =       303.8310 
-PotEng   =     -4003.7728 E_bond   =         1.0694 E_angle  =         2.0251 
-E_dihed  =         1.2478 E_impro  =         0.0000 E_vdwl   =       780.3704 
-E_coul   =     14679.0417 E_long   =    -19467.5272 Press    =       454.3975 
-Volume   =     10731.5711 
-SHAKE stats (type/ave/delta) on step 265000
-  2 1.08994 2.01408e-07
-  4 0.944945 0
-  5 0.999942 4.97941e-06
-  6 109.47 0.000462758
----------------- Step   265000 ----- CPU =    712.0435 (sec) ----------------
-TotEng   =     -3340.5422 KinEng   =       667.7759 Temp     =       308.2912 
-PotEng   =     -4008.3181 E_bond   =         0.7588 E_angle  =         4.1427 
-E_dihed  =         0.4741 E_impro  =         0.0000 E_vdwl   =       728.1360 
-E_coul   =     14726.0913 E_long   =    -19467.9210 Press    =      -990.7442 
-Volume   =     11092.9105 
-SHAKE stats (type/ave/delta) on step 266000
-  2 1.09013 1.87664e-06
-  4 0.945115 0
-  5 1.00012 1.34499e-05
-  6 109.47 0.00122751
----------------- Step   266000 ----- CPU =    714.6722 (sec) ----------------
-TotEng   =     -3361.1450 KinEng   =       636.4886 Temp     =       293.8469 
-PotEng   =     -3997.6336 E_bond   =         0.9045 E_angle  =         3.8035 
-E_dihed  =         1.5311 E_impro  =         0.0000 E_vdwl   =       766.1247 
-E_coul   =     14697.9197 E_long   =    -19467.9171 Press    =      -386.4924 
-Volume   =     11010.5414 
-SHAKE stats (type/ave/delta) on step 267000
-  2 1.09002 2.5709e-06
-  4 0.945018 0
-  5 1.00002 8.47409e-06
-  6 109.47 0.000924714
----------------- Step   267000 ----- CPU =    717.3856 (sec) ----------------
-TotEng   =     -3352.3445 KinEng   =       625.4022 Temp     =       288.7286 
-PotEng   =     -3977.7467 E_bond   =         0.2339 E_angle  =         4.3636 
-E_dihed  =         0.2207 E_impro  =         0.0000 E_vdwl   =       736.9602 
-E_coul   =     14744.8822 E_long   =    -19464.4074 Press    =      -437.3863 
-Volume   =     10972.7592 
-SHAKE stats (type/ave/delta) on step 268000
-  2 1.09017 9.09467e-07
-  4 0.945144 0
-  5 1.00015 7.15373e-06
-  6 109.47 0.000602618
----------------- Step   268000 ----- CPU =    720.2942 (sec) ----------------
-TotEng   =     -3373.0781 KinEng   =       638.4938 Temp     =       294.7726 
-PotEng   =     -4011.5719 E_bond   =         0.1123 E_angle  =         3.6663 
-E_dihed  =         0.1072 E_impro  =         0.0000 E_vdwl   =       761.4509 
-E_coul   =     14688.1721 E_long   =    -19465.0808 Press    =      -140.2000 
-Volume   =     10947.1092 
-SHAKE stats (type/ave/delta) on step 269000
-  2 1.08984 2.52939e-06
-  4 0.944857 0
-  5 0.99985 9.00628e-06
-  6 109.47 0.000691991
----------------- Step   269000 ----- CPU =    723.0684 (sec) ----------------
-TotEng   =     -3359.4191 KinEng   =       660.6600 Temp     =       305.0061 
-PotEng   =     -4020.0791 E_bond   =         0.1997 E_angle  =         5.5705 
-E_dihed  =         0.8705 E_impro  =         0.0000 E_vdwl   =       749.8439 
-E_coul   =     14692.1354 E_long   =    -19468.6991 Press    =      -605.3184 
-Volume   =     11079.0607 
-SHAKE stats (type/ave/delta) on step 270000
-  2 1.08985 1.79225e-06
-  4 0.94487 0
-  5 0.999864 9.15837e-06
-  6 109.47 0.00125048
----------------- Step   270000 ----- CPU =    725.8850 (sec) ----------------
-TotEng   =     -3343.6828 KinEng   =       615.8837 Temp     =       284.3342 
-PotEng   =     -3959.5665 E_bond   =         0.2107 E_angle  =         9.1305 
-E_dihed  =         1.4668 E_impro  =         0.0000 E_vdwl   =       731.0990 
-E_coul   =     14766.4182 E_long   =    -19467.8916 Press    =      -262.5691 
-Volume   =     10825.6242 
-SHAKE stats (type/ave/delta) on step 271000
-  2 1.09005 1.1363e-06
-  4 0.945041 0
-  5 1.00005 5.10002e-06
-  6 109.47 0.000604025
----------------- Step   271000 ----- CPU =    728.6556 (sec) ----------------
-TotEng   =     -3357.3520 KinEng   =       656.9789 Temp     =       303.3066 
-PotEng   =     -4014.3309 E_bond   =         0.1789 E_angle  =         5.8188 
-E_dihed  =         1.1268 E_impro  =         0.0000 E_vdwl   =       748.6881 
-E_coul   =     14694.5345 E_long   =    -19464.6780 Press    =      -118.6830 
-Volume   =     10737.8059 
-SHAKE stats (type/ave/delta) on step 272000
-  2 1.08997 9.02854e-07
-  4 0.944974 0
-  5 0.999973 5.15674e-06
-  6 109.47 0.000454581
----------------- Step   272000 ----- CPU =    731.4234 (sec) ----------------
-TotEng   =     -3360.3831 KinEng   =       650.6625 Temp     =       300.3905 
-PotEng   =     -4011.0456 E_bond   =         1.1133 E_angle  =         5.3289 
-E_dihed  =         2.3765 E_impro  =         0.0000 E_vdwl   =       778.0800 
-E_coul   =     14672.2455 E_long   =    -19470.1898 Press    =        32.7682 
-Volume   =     10966.5117 
-SHAKE stats (type/ave/delta) on step 273000
-  2 1.09018 2.81664e-06
-  4 0.945152 0
-  5 1.00016 1.30507e-05
-  6 109.47 0.00097847
----------------- Step   273000 ----- CPU =    734.2500 (sec) ----------------
-TotEng   =     -3342.4875 KinEng   =       629.4562 Temp     =       290.6002 
-PotEng   =     -3971.9437 E_bond   =         0.7579 E_angle  =         5.5805 
-E_dihed  =         1.5364 E_impro  =         0.0000 E_vdwl   =       758.0389 
-E_coul   =     14728.0880 E_long   =    -19465.9454 Press    =       -17.2498 
-Volume   =     10918.5848 
-SHAKE stats (type/ave/delta) on step 274000
-  2 1.09001 8.60735e-07
-  4 0.945011 0
-  5 1.00001 4.64399e-06
-  6 109.47 0.00039836
----------------- Step   274000 ----- CPU =    737.0115 (sec) ----------------
-TotEng   =     -3361.8040 KinEng   =       638.5526 Temp     =       294.7998 
-PotEng   =     -4000.3566 E_bond   =         0.8739 E_angle  =         2.9806 
-E_dihed  =         0.4789 E_impro  =         0.0000 E_vdwl   =       761.9475 
-E_coul   =     14700.6897 E_long   =    -19467.3272 Press    =      -252.2517 
-Volume   =     11061.8522 
-SHAKE stats (type/ave/delta) on step 275000
-  2 1.08994 3.36243e-07
-  4 0.944951 0
-  5 0.999949 3.6803e-06
-  6 109.47 0.000347073
----------------- Step   275000 ----- CPU =    739.7768 (sec) ----------------
-TotEng   =     -3373.5809 KinEng   =       641.9660 Temp     =       296.3756 
-PotEng   =     -4015.5468 E_bond   =         0.3754 E_angle  =         4.9309 
-E_dihed  =         0.4374 E_impro  =         0.0000 E_vdwl   =       772.0659 
-E_coul   =     14674.7980 E_long   =    -19468.1544 Press    =       167.4853 
-Volume   =     10932.5194 
-SHAKE stats (type/ave/delta) on step 276000
-  2 1.09017 1.36317e-06
-  4 0.945147 0
-  5 1.00016 8.92831e-06
-  6 109.47 0.000727203
----------------- Step   276000 ----- CPU =    742.5612 (sec) ----------------
-TotEng   =     -3358.3586 KinEng   =       623.4885 Temp     =       287.8451 
-PotEng   =     -3981.8471 E_bond   =         0.0590 E_angle  =         1.6262 
-E_dihed  =         0.0564 E_impro  =         0.0000 E_vdwl   =       718.6967 
-E_coul   =     14765.5492 E_long   =    -19467.8345 Press    =      -811.1634 
-Volume   =     10900.3638 
-SHAKE stats (type/ave/delta) on step 277000
-  2 1.08997 2.3169e-07
-  4 0.944975 0
-  5 0.999974 4.60995e-06
-  6 109.47 0.000359521
----------------- Step   277000 ----- CPU =    745.3822 (sec) ----------------
-TotEng   =     -3363.4324 KinEng   =       669.9738 Temp     =       309.3060 
-PotEng   =     -4033.4062 E_bond   =         0.0075 E_angle  =         5.3172 
-E_dihed  =         0.4104 E_impro  =         0.0000 E_vdwl   =       831.7558 
-E_coul   =     14599.6473 E_long   =    -19470.5444 Press    =      1048.5948 
-Volume   =     10847.9912 
-SHAKE stats (type/ave/delta) on step 278000
-  2 1.09007 6.14701e-07
-  4 0.945058 0
-  5 1.00006 5.43171e-06
-  6 109.47 0.000426332
----------------- Step   278000 ----- CPU =    748.3060 (sec) ----------------
-TotEng   =     -3397.0947 KinEng   =       631.5074 Temp     =       291.5472 
-PotEng   =     -4028.6021 E_bond   =         0.3787 E_angle  =         4.1999 
-E_dihed  =         1.8026 E_impro  =         0.0000 E_vdwl   =       795.7018 
-E_coul   =     14634.1917 E_long   =    -19464.8768 Press    =       143.0297 
-Volume   =     11041.0544 
-SHAKE stats (type/ave/delta) on step 279000
-  2 1.08997 6.21618e-07
-  4 0.944973 0
-  5 0.999973 4.68705e-06
-  6 109.47 0.000398472
----------------- Step   279000 ----- CPU =    751.1415 (sec) ----------------
-TotEng   =     -3353.3999 KinEng   =       644.4440 Temp     =       297.5196 
-PotEng   =     -3997.8439 E_bond   =         1.0036 E_angle  =         3.1846 
-E_dihed  =         0.3872 E_impro  =         0.0000 E_vdwl   =       770.1691 
-E_coul   =     14695.1140 E_long   =    -19467.7025 Press    =      -348.9467 
-Volume   =     11096.6993 
-SHAKE stats (type/ave/delta) on step 280000
-  2 1.09009 1.30851e-06
-  4 0.945075 0
-  5 1.00008 4.4823e-06
-  6 109.47 0.000399817
----------------- Step   280000 ----- CPU =    753.8649 (sec) ----------------
-TotEng   =     -3371.3134 KinEng   =       662.2553 Temp     =       305.7426 
-PotEng   =     -4033.5687 E_bond   =         0.3611 E_angle  =         3.1290 
-E_dihed  =         1.0872 E_impro  =         0.0000 E_vdwl   =       731.9330 
-E_coul   =     14698.7568 E_long   =    -19468.8357 Press    =      -675.8870 
-Volume   =     10842.0508 
-SHAKE stats (type/ave/delta) on step 281000
-  2 1.09001 3.705e-06
-  4 0.945007 0
-  5 1.00001 1.21085e-05
-  6 109.47 0.000861213
----------------- Step   281000 ----- CPU =    756.5798 (sec) ----------------
-TotEng   =     -3318.3606 KinEng   =       640.4917 Temp     =       295.6950 
-PotEng   =     -3958.8523 E_bond   =         0.9266 E_angle  =         2.9606 
-E_dihed  =         1.2167 E_impro  =         0.0000 E_vdwl   =       741.4757 
-E_coul   =     14761.3046 E_long   =    -19466.7366 Press    =      -345.4065 
-Volume   =     11165.2432 
-SHAKE stats (type/ave/delta) on step 282000
-  2 1.08995 4.29463e-06
-  4 0.944959 0
-  5 0.999958 1.0555e-05
-  6 109.47 0.000732631
----------------- Step   282000 ----- CPU =    759.2620 (sec) ----------------
-TotEng   =     -3310.2978 KinEng   =       654.4669 Temp     =       302.1469 
-PotEng   =     -3964.7647 E_bond   =         0.1232 E_angle  =         2.9271 
-E_dihed  =         0.3445 E_impro  =         0.0000 E_vdwl   =       735.2245 
-E_coul   =     14764.3511 E_long   =    -19467.7351 Press    =      -487.0142 
-Volume   =     11212.6749 
-SHAKE stats (type/ave/delta) on step 283000
-  2 1.0901 1.29645e-06
-  4 0.945085 0
-  5 1.00009 6.89305e-06
-  6 109.47 0.000600097
----------------- Step   283000 ----- CPU =    761.8724 (sec) ----------------
-TotEng   =     -3393.9934 KinEng   =       653.5070 Temp     =       301.7038 
-PotEng   =     -4047.5005 E_bond   =         0.8398 E_angle  =         3.3526 
-E_dihed  =         0.1376 E_impro  =         0.0000 E_vdwl   =       769.2138 
-E_coul   =     14645.2356 E_long   =    -19466.2798 Press    =      -372.5620 
-Volume   =     10977.4505 
-SHAKE stats (type/ave/delta) on step 284000
-  2 1.08995 2.36362e-06
-  4 0.944957 0
-  5 0.999955 8.85618e-06
-  6 109.47 0.000890807
----------------- Step   284000 ----- CPU =    764.4926 (sec) ----------------
-TotEng   =     -3392.2245 KinEng   =       630.8394 Temp     =       291.2388 
-PotEng   =     -4023.0639 E_bond   =         0.6194 E_angle  =         3.0037 
-E_dihed  =         0.2411 E_impro  =         0.0000 E_vdwl   =       827.0365 
-E_coul   =     14611.1794 E_long   =    -19465.1440 Press    =       557.7695 
-Volume   =     11146.7392 
-SHAKE stats (type/ave/delta) on step 285000
-  2 1.09005 4.24467e-07
-  4 0.945046 6.66134e-16
-  5 1.00005 3.38401e-06
-  6 109.47 0.000361416
----------------- Step   285000 ----- CPU =    767.1444 (sec) ----------------
-TotEng   =     -3301.4914 KinEng   =       670.3312 Temp     =       309.4709 
-PotEng   =     -3971.8226 E_bond   =         0.2513 E_angle  =         1.8412 
-E_dihed  =         0.1133 E_impro  =         0.0000 E_vdwl   =       738.1484 
-E_coul   =     14753.6945 E_long   =    -19465.8713 Press    =      -649.9298 
-Volume   =     11119.7265 
-SHAKE stats (type/ave/delta) on step 286000
-  2 1.08997 1.65473e-06
-  4 0.944972 0
-  5 0.999973 9.76038e-06
-  6 109.47 0.00100574
----------------- Step   286000 ----- CPU =    769.7576 (sec) ----------------
-TotEng   =     -3344.0196 KinEng   =       637.5536 Temp     =       294.3385 
-PotEng   =     -3981.5731 E_bond   =         1.1717 E_angle  =         4.0124 
-E_dihed  =         0.4956 E_impro  =         0.0000 E_vdwl   =       787.7389 
-E_coul   =     14692.6952 E_long   =    -19467.6869 Press    =        49.3439 
-Volume   =     11365.8506 
-SHAKE stats (type/ave/delta) on step 287000
-  2 1.08998 1.22002e-06
-  4 0.94498 0
-  5 0.999979 4.55363e-06
-  6 109.47 0.000455535
----------------- Step   287000 ----- CPU =    772.3861 (sec) ----------------
-TotEng   =     -3344.9420 KinEng   =       635.3856 Temp     =       293.3376 
-PotEng   =     -3980.3276 E_bond   =         0.9294 E_angle  =         4.3169 
-E_dihed  =         0.7955 E_impro  =         0.0000 E_vdwl   =       746.0947 
-E_coul   =     14733.6368 E_long   =    -19466.1010 Press    =      -763.8749 
-Volume   =     11215.7402 
-SHAKE stats (type/ave/delta) on step 288000
-  2 1.09012 4.32156e-06
-  4 0.945105 0
-  5 1.00011 1.10271e-05
-  6 109.47 0.000972008
----------------- Step   288000 ----- CPU =    775.0555 (sec) ----------------
-TotEng   =     -3323.0235 KinEng   =       654.6329 Temp     =       302.2235 
-PotEng   =     -3977.6564 E_bond   =         0.2770 E_angle  =         3.9297 
-E_dihed  =         1.9235 E_impro  =         0.0000 E_vdwl   =       729.7368 
-E_coul   =     14754.3965 E_long   =    -19467.9198 Press    =      -362.9016 
-Volume   =     10969.7055 
-SHAKE stats (type/ave/delta) on step 289000
-  2 1.08998 3.14188e-06
-  4 0.944978 0
-  5 0.999979 1.28959e-05
-  6 109.47 0.000860573
----------------- Step   289000 ----- CPU =    777.7498 (sec) ----------------
-TotEng   =     -3314.0940 KinEng   =       684.2477 Temp     =       315.8958 
-PotEng   =     -3998.3418 E_bond   =         0.3556 E_angle  =         4.3175 
-E_dihed  =         0.6498 E_impro  =         0.0000 E_vdwl   =       779.0146 
-E_coul   =     14685.6107 E_long   =    -19468.2899 Press    =       -45.3518 
-Volume   =     11185.5029 
-SHAKE stats (type/ave/delta) on step 290000
-  2 1.08984 1.98984e-06
-  4 0.944862 0
-  5 0.999855 7.68486e-06
-  6 109.47 0.000548664
----------------- Step   290000 ----- CPU =    780.4802 (sec) ----------------
-TotEng   =     -3312.1311 KinEng   =       683.9020 Temp     =       315.7362 
-PotEng   =     -3996.0331 E_bond   =         1.2764 E_angle  =         2.7639 
-E_dihed  =         0.3200 E_impro  =         0.0000 E_vdwl   =       737.9018 
-E_coul   =     14731.2834 E_long   =    -19469.5786 Press    =      -593.3444 
-Volume   =     11025.5012 
-SHAKE stats (type/ave/delta) on step 291000
-  2 1.09005 1.83644e-06
-  4 0.945043 0
-  5 1.00005 1.19333e-05
-  6 109.47 0.00106626
----------------- Step   291000 ----- CPU =    783.1570 (sec) ----------------
-TotEng   =     -3382.3212 KinEng   =       643.2466 Temp     =       296.9668 
-PotEng   =     -4025.5678 E_bond   =         0.0182 E_angle  =         5.2493 
-E_dihed  =         0.2140 E_impro  =         0.0000 E_vdwl   =       804.4825 
-E_coul   =     14631.2001 E_long   =    -19466.7320 Press    =       515.1207 
-Volume   =     10947.7656 
-SHAKE stats (type/ave/delta) on step 292000
-  2 1.08998 9.83475e-07
-  4 0.944981 1.66533e-15
-  5 0.999981 5.59351e-06
-  6 109.47 0.000503541
----------------- Step   292000 ----- CPU =    785.7856 (sec) ----------------
-TotEng   =     -3306.9800 KinEng   =       671.7979 Temp     =       310.1481 
-PotEng   =     -3978.7779 E_bond   =         1.4680 E_angle  =         4.0246 
-E_dihed  =         0.1022 E_impro  =         0.0000 E_vdwl   =       718.3704 
-E_coul   =     14763.7233 E_long   =    -19466.4663 Press    =      -931.4953 
-Volume   =     11110.0906 
-SHAKE stats (type/ave/delta) on step 293000
-  2 1.08998 1.04797e-06
-  4 0.944983 0
-  5 0.999982 5.02468e-06
-  6 109.47 0.000443758
----------------- Step   293000 ----- CPU =    788.4501 (sec) ----------------
-TotEng   =     -3353.8929 KinEng   =       622.4895 Temp     =       287.3840 
-PotEng   =     -3976.3824 E_bond   =         1.3442 E_angle  =         3.8652 
-E_dihed  =         0.2222 E_impro  =         0.0000 E_vdwl   =       780.0892 
-E_coul   =     14707.0796 E_long   =    -19468.9829 Press    =       126.9393 
-Volume   =     11148.2153 
-SHAKE stats (type/ave/delta) on step 294000
-  2 1.09001 2.18592e-06
-  4 0.945013 0
-  5 1.00001 5.97579e-06
-  6 109.47 0.000514392
----------------- Step   294000 ----- CPU =    791.1680 (sec) ----------------
-TotEng   =     -3387.9983 KinEng   =       635.3425 Temp     =       293.3178 
-PotEng   =     -4023.3407 E_bond   =         0.2836 E_angle  =         3.0965 
-E_dihed  =         0.4065 E_impro  =         0.0000 E_vdwl   =       746.5758 
-E_coul   =     14692.9385 E_long   =    -19466.6416 Press    =      -565.1921 
-Volume   =     10798.9917 
-SHAKE stats (type/ave/delta) on step 295000
-  2 1.08987 6.1372e-07
-  4 0.944889 0
-  5 0.999883 5.38779e-06
-  6 109.47 0.000542795
----------------- Step   295000 ----- CPU =    793.8342 (sec) ----------------
-TotEng   =     -3319.0698 KinEng   =       683.8399 Temp     =       315.7075 
-PotEng   =     -4002.9097 E_bond   =         0.7392 E_angle  =         4.7685 
-E_dihed  =         0.1363 E_impro  =         0.0000 E_vdwl   =       790.1564 
-E_coul   =     14667.8856 E_long   =    -19466.5957 Press    =       387.6460 
-Volume   =     11088.1227 
-SHAKE stats (type/ave/delta) on step 296000
-  2 1.09008 1.89928e-06
-  4 0.945068 0
-  5 1.00007 7.47172e-06
-  6 109.47 0.000767214
----------------- Step   296000 ----- CPU =    796.4908 (sec) ----------------
-TotEng   =     -3372.4949 KinEng   =       634.9089 Temp     =       293.1176 
-PotEng   =     -4007.4038 E_bond   =         0.3766 E_angle  =         5.1532 
-E_dihed  =         1.3527 E_impro  =         0.0000 E_vdwl   =       776.3438 
-E_coul   =     14678.9871 E_long   =    -19469.6173 Press    =       221.1397 
-Volume   =     10880.7130 
-SHAKE stats (type/ave/delta) on step 297000
-  2 1.09008 6.45924e-08
-  4 0.945069 0
-  5 1.00007 3.97239e-06
-  6 109.47 0.000394147
----------------- Step   297000 ----- CPU =    799.1810 (sec) ----------------
-TotEng   =     -3348.7502 KinEng   =       684.0773 Temp     =       315.8171 
-PotEng   =     -4032.8275 E_bond   =         1.2460 E_angle  =         2.1495 
-E_dihed  =         2.6071 E_impro  =         0.0000 E_vdwl   =       790.0992 
-E_coul   =     14639.2673 E_long   =    -19468.1966 Press    =       382.6661 
-Volume   =     10727.7255 
-SHAKE stats (type/ave/delta) on step 298000
-  2 1.09013 8.07614e-07
-  4 0.945117 0
-  5 1.00012 4.4562e-06
-  6 109.47 0.000452125
----------------- Step   298000 ----- CPU =    801.9306 (sec) ----------------
-TotEng   =     -3292.7168 KinEng   =       685.0707 Temp     =       316.2757 
-PotEng   =     -3977.7875 E_bond   =         0.6519 E_angle  =         4.8536 
-E_dihed  =         0.5445 E_impro  =         0.0000 E_vdwl   =       805.0959 
-E_coul   =     14679.6370 E_long   =    -19468.5703 Press    =       985.7489 
-Volume   =     10922.5480 
-SHAKE stats (type/ave/delta) on step 299000
-  2 1.09002 3.28502e-07
-  4 0.945015 0
-  5 1.00002 5.37414e-06
-  6 109.47 0.000469684
----------------- Step   299000 ----- CPU =    804.6426 (sec) ----------------
-TotEng   =     -3368.2734 KinEng   =       651.7153 Temp     =       300.8766 
-PotEng   =     -4019.9887 E_bond   =         1.0926 E_angle  =         3.9306 
-E_dihed  =         0.8368 E_impro  =         0.0000 E_vdwl   =       753.0281 
-E_coul   =     14690.9918 E_long   =    -19469.8688 Press    =      -755.5908 
-Volume   =     11019.2643 
-SHAKE stats (type/ave/delta) on step 300000
-  2 1.09002 1.62211e-06
-  4 0.945017 0
-  5 1.00002 6.66676e-06
-  6 109.47 0.000568417
----------------- Step   300000 ----- CPU =    807.3841 (sec) ----------------
-TotEng   =     -3307.7839 KinEng   =       676.5439 Temp     =       312.3392 
-PotEng   =     -3984.3278 E_bond   =         0.0792 E_angle  =         2.8471 
-E_dihed  =         0.5942 E_impro  =         0.0000 E_vdwl   =       736.4172 
-E_coul   =     14744.4561 E_long   =    -19468.7215 Press    =      -421.0051 
-Volume   =     11035.3745 
-SHAKE stats (type/ave/delta) on step 301000
-  2 1.09001 3.37521e-06
-  4 0.945006 0
-  5 1.00001 8.17617e-06
-  6 109.47 0.000984395
----------------- Step   301000 ----- CPU =    810.2504 (sec) ----------------
-TotEng   =     -3327.2571 KinEng   =       659.2565 Temp     =       304.3581 
-PotEng   =     -3986.5136 E_bond   =         0.0195 E_angle  =         1.6427 
-E_dihed  =         0.7339 E_impro  =         0.0000 E_vdwl   =       787.2934 
-E_coul   =     14693.5170 E_long   =    -19469.7201 Press    =       835.0346 
-Volume   =     10792.8193 
-SHAKE stats (type/ave/delta) on step 302000
-  2 1.08995 1.43362e-06
-  4 0.94496 0
-  5 0.999958 3.99097e-06
-  6 109.47 0.000430628
----------------- Step   302000 ----- CPU =    812.9106 (sec) ----------------
-TotEng   =     -3302.0072 KinEng   =       651.5938 Temp     =       300.8205 
-PotEng   =     -3953.6010 E_bond   =         0.0834 E_angle  =         1.6976 
-E_dihed  =         1.0289 E_impro  =         0.0000 E_vdwl   =       670.1350 
-E_coul   =     14840.4653 E_long   =    -19467.0113 Press    =     -1893.5524 
-Volume   =     11308.5514 
-SHAKE stats (type/ave/delta) on step 303000
-  2 1.08993 3.32048e-07
-  4 0.94494 0
-  5 0.999937 3.48224e-06
-  6 109.47 0.000388202
----------------- Step   303000 ----- CPU =    815.5539 (sec) ----------------
-TotEng   =     -3362.6668 KinEng   =       627.3573 Temp     =       289.6313 
-PotEng   =     -3990.0242 E_bond   =         0.3630 E_angle  =         3.1402 
-E_dihed  =         0.4769 E_impro  =         0.0000 E_vdwl   =       788.4520 
-E_coul   =     14683.6753 E_long   =    -19466.1316 Press    =       539.7196 
-Volume   =     10959.8168 
-SHAKE stats (type/ave/delta) on step 304000
-  2 1.08994 1.19641e-06
-  4 0.944952 0
-  5 0.99995 7.15536e-06
-  6 109.47 0.000567863
----------------- Step   304000 ----- CPU =    818.3011 (sec) ----------------
-TotEng   =     -3371.4921 KinEng   =       686.0066 Temp     =       316.7078 
-PotEng   =     -4057.4986 E_bond   =         0.2272 E_angle  =         2.6730 
-E_dihed  =         0.4107 E_impro  =         0.0000 E_vdwl   =       750.1754 
-E_coul   =     14656.1609 E_long   =    -19467.1459 Press    =      -511.7191 
-Volume   =     10866.0056 
-SHAKE stats (type/ave/delta) on step 305000
-  2 1.09008 4.96087e-07
-  4 0.945067 9.99201e-16
-  5 1.00007 4.87303e-06
-  6 109.47 0.0004138
----------------- Step   305000 ----- CPU =    820.9867 (sec) ----------------
-TotEng   =     -3350.2515 KinEng   =       659.0216 Temp     =       304.2497 
-PotEng   =     -4009.2731 E_bond   =         0.4383 E_angle  =         2.9344 
-E_dihed  =         0.5780 E_impro  =         0.0000 E_vdwl   =       779.2303 
-E_coul   =     14675.1998 E_long   =    -19467.6540 Press    =       230.7772 
-Volume   =     10909.1484 
-SHAKE stats (type/ave/delta) on step 306000
-  2 1.08992 1.72935e-07
-  4 0.944927 0
-  5 0.999923 5.57929e-06
-  6 109.47 0.00036968
----------------- Step   306000 ----- CPU =    823.6379 (sec) ----------------
-TotEng   =     -3336.0617 KinEng   =       662.2002 Temp     =       305.7171 
-PotEng   =     -3998.2618 E_bond   =         0.4705 E_angle  =         5.3900 
-E_dihed  =         0.4297 E_impro  =         0.0000 E_vdwl   =       782.4458 
-E_coul   =     14680.2232 E_long   =    -19467.2210 Press    =       276.1429 
-Volume   =     11011.9643 
-SHAKE stats (type/ave/delta) on step 307000
-  2 1.09004 2.22033e-07
-  4 0.945038 8.88178e-16
-  5 1.00004 3.89689e-06
-  6 109.47 0.000374356
----------------- Step   307000 ----- CPU =    826.3415 (sec) ----------------
-TotEng   =     -3370.1073 KinEng   =       661.0103 Temp     =       305.1678 
-PotEng   =     -4031.1176 E_bond   =         0.0548 E_angle  =         2.9694 
-E_dihed  =         0.1537 E_impro  =         0.0000 E_vdwl   =       744.3513 
-E_coul   =     14689.6566 E_long   =    -19468.3035 Press    =      -678.5327 
-Volume   =     11015.7414 
-SHAKE stats (type/ave/delta) on step 308000
-  2 1.09009 8.46171e-07
-  4 0.945076 0
-  5 1.00008 5.20229e-06
-  6 109.47 0.00051733
----------------- Step   308000 ----- CPU =    829.0506 (sec) ----------------
-TotEng   =     -3339.1724 KinEng   =       649.0444 Temp     =       299.6435 
-PotEng   =     -3988.2167 E_bond   =         0.2130 E_angle  =         3.9533 
-E_dihed  =         1.4051 E_impro  =         0.0000 E_vdwl   =       690.3720 
-E_coul   =     14782.3584 E_long   =    -19466.5186 Press    =     -1709.2824 
-Volume   =     11087.4815 
-SHAKE stats (type/ave/delta) on step 309000
-  2 1.0901 3.03918e-06
-  4 0.945085 0
-  5 1.00009 1.04804e-05
-  6 109.47 0.00124299
----------------- Step   309000 ----- CPU =    831.8166 (sec) ----------------
-TotEng   =     -3347.8116 KinEng   =       643.5655 Temp     =       297.1141 
-PotEng   =     -3991.3771 E_bond   =         0.0247 E_angle  =         0.8386 
-E_dihed  =         0.0180 E_impro  =         0.0000 E_vdwl   =       774.4011 
-E_coul   =     14699.6422 E_long   =    -19466.3019 Press    =       524.7021 
-Volume   =     10862.9612 
-SHAKE stats (type/ave/delta) on step 310000
-  2 1.09008 8.8738e-07
-  4 0.945069 1.66533e-15
-  5 1.00007 4.86655e-06
-  6 109.47 0.000429464
----------------- Step   310000 ----- CPU =    834.4939 (sec) ----------------
-TotEng   =     -3359.8391 KinEng   =       627.9363 Temp     =       289.8986 
-PotEng   =     -3987.7754 E_bond   =         1.4535 E_angle  =         4.8431 
-E_dihed  =         0.6048 E_impro  =         0.0000 E_vdwl   =       705.8632 
-E_coul   =     14764.8514 E_long   =    -19465.3915 Press    =     -1202.2498 
-Volume   =     10840.0179 
-SHAKE stats (type/ave/delta) on step 311000
-  2 1.09009 2.94651e-06
-  4 0.945077 0
-  5 1.00008 8.89279e-06
-  6 109.47 0.000759973
----------------- Step   311000 ----- CPU =    837.2449 (sec) ----------------
-TotEng   =     -3393.9643 KinEng   =       624.1493 Temp     =       288.1502 
-PotEng   =     -4018.1136 E_bond   =         0.8475 E_angle  =         4.0460 
-E_dihed  =         1.5520 E_impro  =         0.0000 E_vdwl   =       816.5665 
-E_coul   =     14627.1336 E_long   =    -19468.2591 Press    =      1244.4788 
-Volume   =     10830.0222 
-SHAKE stats (type/ave/delta) on step 312000
-  2 1.08993 3.58489e-06
-  4 0.944939 0
-  5 0.999933 7.02838e-06
-  6 109.47 0.000758213
----------------- Step   312000 ----- CPU =    840.1112 (sec) ----------------
-TotEng   =     -3347.2128 KinEng   =       631.6893 Temp     =       291.6312 
-PotEng   =     -3978.9021 E_bond   =         0.4415 E_angle  =         4.6482 
-E_dihed  =         0.2582 E_impro  =         0.0000 E_vdwl   =       733.7794 
-E_coul   =     14749.1545 E_long   =    -19467.1838 Press    =      -747.4031 
-Volume   =     11027.7905 
-SHAKE stats (type/ave/delta) on step 313000
-  2 1.09001 1.1189e-06
-  4 0.945012 0
-  5 1.00001 6.56693e-06
-  6 109.47 0.000547749
----------------- Step   313000 ----- CPU =    842.8262 (sec) ----------------
-TotEng   =     -3382.7399 KinEng   =       655.1756 Temp     =       302.4741 
-PotEng   =     -4037.9155 E_bond   =         0.0098 E_angle  =         1.8822 
-E_dihed  =         0.6633 E_impro  =         0.0000 E_vdwl   =       782.0920 
-E_coul   =     14645.9912 E_long   =    -19468.5539 Press    =      -100.3081 
-Volume   =     10980.3708 
-SHAKE stats (type/ave/delta) on step 314000
-  2 1.09006 1.00275e-07
-  4 0.945056 0
-  5 1.00006 3.93127e-06
-  6 109.47 0.000346472
----------------- Step   314000 ----- CPU =    845.4892 (sec) ----------------
-TotEng   =     -3339.7085 KinEng   =       659.2235 Temp     =       304.3429 
-PotEng   =     -3998.9320 E_bond   =         0.5373 E_angle  =         3.4894 
-E_dihed  =         0.0484 E_impro  =         0.0000 E_vdwl   =       856.6379 
-E_coul   =     14609.0108 E_long   =    -19468.6557 Press    =      1859.3808 
-Volume   =     10928.2108 
-SHAKE stats (type/ave/delta) on step 315000
-  2 1.09001 1.23519e-06
-  4 0.945008 0
-  5 1.00001 7.54571e-06
-  6 109.47 0.000468049
----------------- Step   315000 ----- CPU =    848.1574 (sec) ----------------
-TotEng   =     -3337.3464 KinEng   =       666.8561 Temp     =       307.8666 
-PotEng   =     -4004.2025 E_bond   =         1.1244 E_angle  =         2.9882 
-E_dihed  =         0.6750 E_impro  =         0.0000 E_vdwl   =       783.5940 
-E_coul   =     14676.2205 E_long   =    -19468.8047 Press    =       341.8010 
-Volume   =     11024.7663 
-SHAKE stats (type/ave/delta) on step 316000
-  2 1.08992 3.02022e-07
-  4 0.944934 0
-  5 0.999931 4.91792e-06
-  6 109.47 0.000385445
----------------- Step   316000 ----- CPU =    850.8477 (sec) ----------------
-TotEng   =     -3301.3974 KinEng   =       631.4497 Temp     =       291.5206 
-PotEng   =     -3932.8471 E_bond   =         2.1027 E_angle  =         2.7767 
-E_dihed  =         2.9773 E_impro  =         0.0000 E_vdwl   =       718.1711 
-E_coul   =     14810.5046 E_long   =    -19469.3795 Press    =      -704.7816 
-Volume   =     11031.9591 
-SHAKE stats (type/ave/delta) on step 317000
-  2 1.08996 6.50741e-07
-  4 0.944961 0
-  5 0.99996 5.52138e-06
-  6 109.47 0.000465085
----------------- Step   317000 ----- CPU =    853.4856 (sec) ----------------
-TotEng   =     -3295.2918 KinEng   =       670.1980 Temp     =       309.4095 
-PotEng   =     -3965.4898 E_bond   =         0.4550 E_angle  =         3.7425 
-E_dihed  =         1.3566 E_impro  =         0.0000 E_vdwl   =       723.0434 
-E_coul   =     14771.7609 E_long   =    -19465.8482 Press    =      -248.1459 
-Volume   =     10873.2715 
-SHAKE stats (type/ave/delta) on step 318000
-  2 1.08991 9.09897e-07
-  4 0.94492 0
-  5 0.999915 3.77558e-06
-  6 109.47 0.000427755
----------------- Step   318000 ----- CPU =    856.2933 (sec) ----------------
-TotEng   =     -3314.1130 KinEng   =       635.1546 Temp     =       293.2310 
-PotEng   =     -3949.2676 E_bond   =         0.2033 E_angle  =         3.9089 
-E_dihed  =         0.1072 E_impro  =         0.0000 E_vdwl   =       782.1918 
-E_coul   =     14727.1040 E_long   =    -19462.7829 Press    =       559.7512 
-Volume   =     10950.5976 
-SHAKE stats (type/ave/delta) on step 319000
-  2 1.08994 3.48913e-07
-  4 0.944944 0
-  5 0.999942 4.92522e-06
-  6 109.47 0.000426964
----------------- Step   319000 ----- CPU =    859.0142 (sec) ----------------
-TotEng   =     -3409.9322 KinEng   =       629.2908 Temp     =       290.5239 
-PotEng   =     -4039.2230 E_bond   =         2.6556 E_angle  =         5.8600 
-E_dihed  =         0.7086 E_impro  =         0.0000 E_vdwl   =       772.3380 
-E_coul   =     14647.8161 E_long   =    -19468.6014 Press    =      -471.5164 
-Volume   =     10851.3500 
-SHAKE stats (type/ave/delta) on step 320000
-  2 1.08999 1.20733e-06
-  4 0.944988 0
-  5 0.999988 5.81439e-06
-  6 109.47 0.000458582
----------------- Step   320000 ----- CPU =    861.7420 (sec) ----------------
-TotEng   =     -3364.0797 KinEng   =       632.3560 Temp     =       291.9390 
-PotEng   =     -3996.4357 E_bond   =         2.7160 E_angle  =         2.3350 
-E_dihed  =         0.2265 E_impro  =         0.0000 E_vdwl   =       762.6013 
-E_coul   =     14703.8006 E_long   =    -19468.1150 Press    =        53.1252 
-Volume   =     10937.4441 
-SHAKE stats (type/ave/delta) on step 321000
-  2 1.09005 5.68752e-07
-  4 0.945046 0
-  5 1.00005 5.5802e-06
-  6 109.47 0.000405248
----------------- Step   321000 ----- CPU =    864.4111 (sec) ----------------
-TotEng   =     -3382.0678 KinEng   =       612.7043 Temp     =       282.8664 
-PotEng   =     -3994.7722 E_bond   =         2.1613 E_angle  =         3.5267 
-E_dihed  =         0.2040 E_impro  =         0.0000 E_vdwl   =       787.0258 
-E_coul   =     14679.4143 E_long   =    -19467.1042 Press    =       475.9052 
-Volume   =     10714.2459 
-SHAKE stats (type/ave/delta) on step 322000
-  2 1.08996 3.36462e-06
-  4 0.944969 0
-  5 0.999967 9.23062e-06
-  6 109.47 0.000799187
----------------- Step   322000 ----- CPU =    867.1016 (sec) ----------------
-TotEng   =     -3318.2463 KinEng   =       656.6986 Temp     =       303.1772 
-PotEng   =     -3974.9449 E_bond   =         0.8437 E_angle  =         3.9985 
-E_dihed  =         0.2637 E_impro  =         0.0000 E_vdwl   =       765.0970 
-E_coul   =     14719.4217 E_long   =    -19464.5695 Press    =       357.7179 
-Volume   =     10888.9177 
-SHAKE stats (type/ave/delta) on step 323000
-  2 1.09008 2.63303e-06
-  4 0.94507 0
-  5 1.00007 8.31715e-06
-  6 109.47 0.00066973
----------------- Step   323000 ----- CPU =    869.8939 (sec) ----------------
-TotEng   =     -3297.2709 KinEng   =       674.5421 Temp     =       311.4150 
-PotEng   =     -3971.8129 E_bond   =         0.4381 E_angle  =         1.8033 
-E_dihed  =         0.1979 E_impro  =         0.0000 E_vdwl   =       764.9343 
-E_coul   =     14727.2247 E_long   =    -19466.4113 Press    =      -194.4735 
-Volume   =     11113.4891 
-SHAKE stats (type/ave/delta) on step 324000
-  2 1.08984 2.59142e-06
-  4 0.944865 0
-  5 0.999858 9.57395e-06
-  6 109.47 0.000634773
----------------- Step   324000 ----- CPU =    872.5437 (sec) ----------------
-TotEng   =     -3365.0566 KinEng   =       665.0258 Temp     =       307.0216 
-PotEng   =     -4030.0825 E_bond   =         0.9129 E_angle  =         1.4886 
-E_dihed  =         0.4827 E_impro  =         0.0000 E_vdwl   =       770.1345 
-E_coul   =     14663.7342 E_long   =    -19466.8353 Press    =      -171.3378 
-Volume   =     10892.4675 
-SHAKE stats (type/ave/delta) on step 325000
-  2 1.08992 5.63258e-06
-  4 0.944928 0
-  5 0.999926 1.2685e-05
-  6 109.47 0.00116575
----------------- Step   325000 ----- CPU =    875.1643 (sec) ----------------
-TotEng   =     -3339.6480 KinEng   =       648.5574 Temp     =       299.4187 
-PotEng   =     -3988.2054 E_bond   =         0.0425 E_angle  =         4.2225 
-E_dihed  =         0.5124 E_impro  =         0.0000 E_vdwl   =       715.2559 
-E_coul   =     14761.0683 E_long   =    -19469.3069 Press    =      -681.4365 
-Volume   =     10797.2782 
-SHAKE stats (type/ave/delta) on step 326000
-  2 1.09001 1.13942e-06
-  4 0.945013 0
-  5 1.00001 4.37748e-06
-  6 109.47 0.000439175
----------------- Step   326000 ----- CPU =    877.8556 (sec) ----------------
-TotEng   =     -3368.1890 KinEng   =       645.9943 Temp     =       298.2354 
-PotEng   =     -4014.1834 E_bond   =         0.2408 E_angle  =         4.0643 
-E_dihed  =         0.3215 E_impro  =         0.0000 E_vdwl   =       794.8233 
-E_coul   =     14655.0705 E_long   =    -19468.7037 Press    =       746.1915 
-Volume   =     10778.7408 
-SHAKE stats (type/ave/delta) on step 327000
-  2 1.09012 1.82628e-06
-  4 0.945104 0
-  5 1.00011 7.50842e-06
-  6 109.47 0.000720465
----------------- Step   327000 ----- CPU =    880.5608 (sec) ----------------
-TotEng   =     -3366.3607 KinEng   =       651.1725 Temp     =       300.6260 
-PotEng   =     -4017.5332 E_bond   =         0.1140 E_angle  =         4.6278 
-E_dihed  =         1.4439 E_impro  =         0.0000 E_vdwl   =       837.9077 
-E_coul   =     14608.1386 E_long   =    -19469.7652 Press    =      1158.4486 
-Volume   =     10874.3343 
-SHAKE stats (type/ave/delta) on step 328000
-  2 1.0901 1.11109e-06
-  4 0.945083 0
-  5 1.00009 8.19341e-06
-  6 109.47 0.000775388
----------------- Step   328000 ----- CPU =    883.1807 (sec) ----------------
-TotEng   =     -3355.1893 KinEng   =       635.8091 Temp     =       293.5332 
-PotEng   =     -3990.9984 E_bond   =         0.5332 E_angle  =         6.9000 
-E_dihed  =         1.9586 E_impro  =         0.0000 E_vdwl   =       748.3618 
-E_coul   =     14716.6398 E_long   =    -19465.3918 Press    =      -417.9874 
-Volume   =     10928.5897 
-SHAKE stats (type/ave/delta) on step 329000
-  2 1.08999 6.8227e-07
-  4 0.944993 0
-  5 0.999993 5.54533e-06
-  6 109.47 0.000430147
----------------- Step   329000 ----- CPU =    885.9196 (sec) ----------------
-TotEng   =     -3212.1171 KinEng   =       673.8949 Temp     =       311.1162 
-PotEng   =     -3886.0120 E_bond   =         0.1316 E_angle  =         5.5436 
-E_dihed  =         0.2441 E_impro  =         0.0000 E_vdwl   =       754.4220 
-E_coul   =     14821.1348 E_long   =    -19467.4881 Press    =       650.8562 
-Volume   =     10996.8655 
-SHAKE stats (type/ave/delta) on step 330000
-  2 1.09005 6.8893e-06
-  4 0.945049 0
-  5 1.00005 1.83176e-05
-  6 109.47 0.0012439
----------------- Step   330000 ----- CPU =    888.6273 (sec) ----------------
-TotEng   =     -3328.6077 KinEng   =       668.0282 Temp     =       308.4077 
-PotEng   =     -3996.6359 E_bond   =         0.4530 E_angle  =         4.7329 
-E_dihed  =         1.7721 E_impro  =         0.0000 E_vdwl   =       779.5085 
-E_coul   =     14681.9081 E_long   =    -19465.0105 Press    =        70.7555 
-Volume   =     11129.2155 
-SHAKE stats (type/ave/delta) on step 331000
-  2 1.09002 1.33389e-06
-  4 0.94502 0
-  5 1.00002 8.94663e-06
-  6 109.47 0.000800509
----------------- Step   331000 ----- CPU =    891.3281 (sec) ----------------
-TotEng   =     -3310.3199 KinEng   =       646.2573 Temp     =       298.3568 
-PotEng   =     -3956.5772 E_bond   =         0.7640 E_angle  =         5.6218 
-E_dihed  =         1.6543 E_impro  =         0.0000 E_vdwl   =       779.6108 
-E_coul   =     14721.8089 E_long   =    -19466.0369 Press    =       797.4301 
-Volume   =     10902.3427 
-SHAKE stats (type/ave/delta) on step 332000
-  2 1.09006 2.9743e-06
-  4 0.945057 0
-  5 1.00006 1.02494e-05
-  6 109.47 0.000663706
----------------- Step   332000 ----- CPU =    894.0282 (sec) ----------------
-TotEng   =     -3344.3766 KinEng   =       658.7485 Temp     =       304.1236 
-PotEng   =     -4003.1251 E_bond   =         0.3109 E_angle  =         3.1440 
-E_dihed  =         0.1905 E_impro  =         0.0000 E_vdwl   =       737.7783 
-E_coul   =     14722.2867 E_long   =    -19466.8355 Press    =      -792.4808 
-Volume   =     11089.6206 
-SHAKE stats (type/ave/delta) on step 333000
-  2 1.09002 1.32964e-06
-  4 0.945014 0
-  5 1.00001 5.50274e-06
-  6 109.47 0.000565781
----------------- Step   333000 ----- CPU =    896.6079 (sec) ----------------
-TotEng   =     -3361.6523 KinEng   =       650.1274 Temp     =       300.1435 
-PotEng   =     -4011.7796 E_bond   =         1.0175 E_angle  =         3.2741 
-E_dihed  =         0.5347 E_impro  =         0.0000 E_vdwl   =       768.7568 
-E_coul   =     14680.2494 E_long   =    -19465.6123 Press    =       182.5483 
-Volume   =     10959.6291 
-SHAKE stats (type/ave/delta) on step 334000
-  2 1.08995 6.04976e-06
-  4 0.944956 0
-  5 0.999952 1.35853e-05
-  6 109.47 0.00141198
----------------- Step   334000 ----- CPU =    899.4131 (sec) ----------------
-TotEng   =     -3306.5196 KinEng   =       688.8709 Temp     =       318.0301 
-PotEng   =     -3995.3904 E_bond   =         0.7042 E_angle  =         2.4117 
-E_dihed  =         0.8965 E_impro  =         0.0000 E_vdwl   =       715.0234 
-E_coul   =     14751.8456 E_long   =    -19466.2718 Press    =     -1199.3276 
-Volume   =     11184.4973 
-SHAKE stats (type/ave/delta) on step 335000
-  2 1.08996 2.24982e-06
-  4 0.944964 0
-  5 0.999962 1.17783e-05
-  6 109.47 0.000816638
----------------- Step   335000 ----- CPU =    902.0645 (sec) ----------------
-TotEng   =     -3390.0542 KinEng   =       646.4390 Temp     =       298.4407 
-PotEng   =     -4036.4932 E_bond   =         1.2502 E_angle  =         7.1747 
-E_dihed  =         0.4934 E_impro  =         0.0000 E_vdwl   =       778.1924 
-E_coul   =     14642.3823 E_long   =    -19465.9862 Press    =       146.1029 
-Volume   =     10835.0168 
-SHAKE stats (type/ave/delta) on step 336000
-  2 1.08996 1.92055e-07
-  4 0.944963 0
-  5 0.999962 3.44357e-06
-  6 109.47 0.000371298
----------------- Step   336000 ----- CPU =    904.7581 (sec) ----------------
-TotEng   =     -3302.5971 KinEng   =       664.3781 Temp     =       306.7226 
-PotEng   =     -3966.9751 E_bond   =         2.9298 E_angle  =         2.3411 
-E_dihed  =         0.3699 E_impro  =         0.0000 E_vdwl   =       707.9574 
-E_coul   =     14787.1757 E_long   =    -19467.7490 Press    =      -856.4859 
-Volume   =     10946.0098 
-SHAKE stats (type/ave/delta) on step 337000
-  2 1.09008 1.06432e-06
-  4 0.945071 0
-  5 1.00007 7.10141e-06
-  6 109.47 0.000555308
----------------- Step   337000 ----- CPU =    907.4461 (sec) ----------------
-TotEng   =     -3343.4487 KinEng   =       624.5172 Temp     =       288.3201 
-PotEng   =     -3967.9659 E_bond   =         2.0826 E_angle  =         3.6104 
-E_dihed  =         0.8057 E_impro  =         0.0000 E_vdwl   =       748.1957 
-E_coul   =     14741.5579 E_long   =    -19464.2183 Press    =      -359.1988 
-Volume   =     11032.8947 
-SHAKE stats (type/ave/delta) on step 338000
-  2 1.08992 5.84899e-07
-  4 0.944932 0
-  5 0.999928 4.25645e-06
-  6 109.47 0.000356175
----------------- Step   338000 ----- CPU =    910.1824 (sec) ----------------
-TotEng   =     -3374.3234 KinEng   =       638.3469 Temp     =       294.7048 
-PotEng   =     -4012.6703 E_bond   =         2.0527 E_angle  =         4.7614 
-E_dihed  =         0.2649 E_impro  =         0.0000 E_vdwl   =       784.9482 
-E_coul   =     14662.6229 E_long   =    -19467.3204 Press    =      -491.6234 
-Volume   =     11222.1889 
-SHAKE stats (type/ave/delta) on step 339000
-  2 1.08995 2.27162e-06
-  4 0.944958 0
-  5 0.999956 4.36446e-06
-  6 109.47 0.000431321
----------------- Step   339000 ----- CPU =    912.9015 (sec) ----------------
-TotEng   =     -3410.6410 KinEng   =       632.9738 Temp     =       292.2242 
-PotEng   =     -4043.6147 E_bond   =         1.0067 E_angle  =         6.6249 
-E_dihed  =         1.1912 E_impro  =         0.0000 E_vdwl   =       753.8529 
-E_coul   =     14663.6740 E_long   =    -19469.9644 Press    =      -565.1022 
-Volume   =     10961.7174 
-SHAKE stats (type/ave/delta) on step 340000
-  2 1.09014 2.68229e-06
-  4 0.945126 0
-  5 1.00013 8.09358e-06
-  6 109.47 0.000720221
----------------- Step   340000 ----- CPU =    915.6470 (sec) ----------------
-TotEng   =     -3317.6632 KinEng   =       647.2916 Temp     =       298.8343 
-PotEng   =     -3964.9547 E_bond   =         0.0788 E_angle  =         4.2920 
-E_dihed  =         0.2514 E_impro  =         0.0000 E_vdwl   =       792.3375 
-E_coul   =     14705.3361 E_long   =    -19467.2506 Press    =       298.7582 
-Volume   =     11291.9944 
-SHAKE stats (type/ave/delta) on step 341000
-  2 1.09003 4.79101e-07
-  4 0.945024 0
-  5 1.00003 3.91826e-06
-  6 109.47 0.000406863
----------------- Step   341000 ----- CPU =    918.4071 (sec) ----------------
-TotEng   =     -3327.2010 KinEng   =       654.1997 Temp     =       302.0236 
-PotEng   =     -3981.4007 E_bond   =         0.3149 E_angle  =         3.9957 
-E_dihed  =         0.8049 E_impro  =         0.0000 E_vdwl   =       705.1602 
-E_coul   =     14775.1317 E_long   =    -19466.8081 Press    =     -1342.4835 
-Volume   =     11109.1943 
-SHAKE stats (type/ave/delta) on step 342000
-  2 1.09 1.4809e-06
-  4 0.945003 0
-  5 1 8.06942e-06
-  6 109.47 0.000771178
----------------- Step   342000 ----- CPU =    921.0956 (sec) ----------------
-TotEng   =     -3366.8393 KinEng   =       624.7555 Temp     =       288.4301 
-PotEng   =     -3991.5948 E_bond   =         0.0866 E_angle  =         3.9148 
-E_dihed  =         0.3721 E_impro  =         0.0000 E_vdwl   =       767.6593 
-E_coul   =     14702.2531 E_long   =    -19465.8807 Press    =        99.4372 
-Volume   =     11018.1098 
-SHAKE stats (type/ave/delta) on step 343000
-  2 1.09001 2.83625e-07
-  4 0.945007 0
-  5 1.00001 3.78773e-06
-  6 109.47 0.000391508
----------------- Step   343000 ----- CPU =    923.7925 (sec) ----------------
-TotEng   =     -3341.3425 KinEng   =       681.9519 Temp     =       314.8359 
-PotEng   =     -4023.2945 E_bond   =         0.6903 E_angle  =         3.2758 
-E_dihed  =         0.1916 E_impro  =         0.0000 E_vdwl   =       763.6369 
-E_coul   =     14677.2597 E_long   =    -19468.3486 Press    =        92.4013 
-Volume   =     10835.4442 
-SHAKE stats (type/ave/delta) on step 344000
-  2 1.09014 2.27267e-06
-  4 0.945124 0
-  5 1.00013 1.53733e-05
-  6 109.47 0.00136366
----------------- Step   344000 ----- CPU =    926.4078 (sec) ----------------
-TotEng   =     -3415.0028 KinEng   =       632.9716 Temp     =       292.2232 
-PotEng   =     -4047.9744 E_bond   =         2.5531 E_angle  =         5.0313 
-E_dihed  =         1.3133 E_impro  =         0.0000 E_vdwl   =       777.7455 
-E_coul   =     14634.6437 E_long   =    -19469.2613 Press    =       -47.0369 
-Volume   =     10885.6198 
-SHAKE stats (type/ave/delta) on step 345000
-  2 1.09002 1.9288e-06
-  4 0.945016 0
-  5 1.00002 8.22253e-06
-  6 109.47 0.000713849
----------------- Step   345000 ----- CPU =    929.1431 (sec) ----------------
-TotEng   =     -3387.2634 KinEng   =       632.7788 Temp     =       292.1342 
-PotEng   =     -4020.0423 E_bond   =         1.1985 E_angle  =         6.8877 
-E_dihed  =         1.0649 E_impro  =         0.0000 E_vdwl   =       776.4534 
-E_coul   =     14659.9323 E_long   =    -19465.5789 Press    =       108.3804 
-Volume   =     10701.2064 
-SHAKE stats (type/ave/delta) on step 346000
-  2 1.09001 1.45875e-06
-  4 0.945005 0
-  5 1.00001 4.68878e-06
-  6 109.47 0.000479483
----------------- Step   346000 ----- CPU =    931.8356 (sec) ----------------
-TotEng   =     -3312.9680 KinEng   =       638.4123 Temp     =       294.7350 
-PotEng   =     -3951.3803 E_bond   =         2.2900 E_angle  =         4.4279 
-E_dihed  =         0.2658 E_impro  =         0.0000 E_vdwl   =       739.1053 
-E_coul   =     14768.0294 E_long   =    -19465.4986 Press    =       -82.3632 
-Volume   =     11036.1163 
-SHAKE stats (type/ave/delta) on step 347000
-  2 1.09002 5.46221e-07
-  4 0.945014 0
-  5 1.00002 4.41488e-06
-  6 109.47 0.000396851
----------------- Step   347000 ----- CPU =    934.4948 (sec) ----------------
-TotEng   =     -3287.3818 KinEng   =       654.3915 Temp     =       302.1121 
-PotEng   =     -3941.7733 E_bond   =         1.4609 E_angle  =         6.0002 
-E_dihed  =         1.2050 E_impro  =         0.0000 E_vdwl   =       697.3132 
-E_coul   =     14818.9522 E_long   =    -19466.7049 Press    =     -1246.4872 
-Volume   =     11414.1756 
-SHAKE stats (type/ave/delta) on step 348000
-  2 1.09007 4.17791e-06
-  4 0.945058 0
-  5 1.00006 7.32436e-06
-  6 109.47 0.000674281
----------------- Step   348000 ----- CPU =    937.2127 (sec) ----------------
-TotEng   =     -3317.3458 KinEng   =       650.4552 Temp     =       300.2948 
-PotEng   =     -3967.8010 E_bond   =         0.5315 E_angle  =         3.4056 
-E_dihed  =         0.5273 E_impro  =         0.0000 E_vdwl   =       775.6981 
-E_coul   =     14717.5822 E_long   =    -19465.5459 Press    =       510.9560 
-Volume   =     10918.0736 
-SHAKE stats (type/ave/delta) on step 349000
-  2 1.09017 7.72317e-07
-  4 0.945144 0
-  5 1.00015 6.19883e-06
-  6 109.47 0.000433121
----------------- Step   349000 ----- CPU =    939.9092 (sec) ----------------
-TotEng   =     -3274.9018 KinEng   =       655.1956 Temp     =       302.4833 
-PotEng   =     -3930.0974 E_bond   =         0.9236 E_angle  =         4.3456 
-E_dihed  =         0.4731 E_impro  =         0.0000 E_vdwl   =       702.8285 
-E_coul   =     14827.0199 E_long   =    -19465.6881 Press    =      -738.4779 
-Volume   =     11167.7562 
-SHAKE stats (type/ave/delta) on step 350000
-  2 1.09003 1.11766e-06
-  4 0.945026 0
-  5 1.00003 6.00672e-06
-  6 109.47 0.000613129
----------------- Step   350000 ----- CPU =    942.5079 (sec) ----------------
-TotEng   =     -3399.7428 KinEng   =       637.9580 Temp     =       294.5252 
-PotEng   =     -4037.7008 E_bond   =         0.1702 E_angle  =         6.4291 
-E_dihed  =         0.5683 E_impro  =         0.0000 E_vdwl   =       755.6784 
-E_coul   =     14665.5633 E_long   =    -19466.1100 Press    =      -617.8122 
-Volume   =     11079.0008 
-SHAKE stats (type/ave/delta) on step 351000
-  2 1.08996 1.88426e-06
-  4 0.944967 0
-  5 0.999966 7.4132e-06
-  6 109.47 0.000585267
----------------- Step   351000 ----- CPU =    945.1251 (sec) ----------------
-TotEng   =     -3385.9427 KinEng   =       636.1024 Temp     =       293.6686 
-PotEng   =     -4022.0451 E_bond   =         0.9314 E_angle  =         3.7371 
-E_dihed  =         0.1216 E_impro  =         0.0000 E_vdwl   =       771.5525 
-E_coul   =     14670.5585 E_long   =    -19468.9462 Press    =       139.6987 
-Volume   =     10892.0622 
-SHAKE stats (type/ave/delta) on step 352000
-  2 1.09006 2.44218e-06
-  4 0.945052 0
-  5 1.00006 1.2263e-05
-  6 109.47 0.00119858
----------------- Step   352000 ----- CPU =    947.8395 (sec) ----------------
-TotEng   =     -3371.4335 KinEng   =       639.1210 Temp     =       295.0622 
-PotEng   =     -4010.5545 E_bond   =         0.6856 E_angle  =         5.6113 
-E_dihed  =         0.7708 E_impro  =         0.0000 E_vdwl   =       694.9808 
-E_coul   =     14753.6905 E_long   =    -19466.2935 Press    =     -1454.4848 
-Volume   =     10929.1259 
-SHAKE stats (type/ave/delta) on step 353000
-  2 1.09011 9.46468e-07
-  4 0.945095 0
-  5 1.0001 4.82313e-06
-  6 109.47 0.000432768
----------------- Step   353000 ----- CPU =    950.4860 (sec) ----------------
-TotEng   =     -3314.8368 KinEng   =       650.8404 Temp     =       300.4727 
-PotEng   =     -3965.6773 E_bond   =         1.6977 E_angle  =         4.8760 
-E_dihed  =         0.1757 E_impro  =         0.0000 E_vdwl   =       831.4176 
-E_coul   =     14662.6648 E_long   =    -19466.5090 Press    =      1432.5463 
-Volume   =     11049.7969 
-SHAKE stats (type/ave/delta) on step 354000
-  2 1.09004 2.12099e-06
-  4 0.945035 0
-  5 1.00004 1.05706e-05
-  6 109.47 0.000965548
----------------- Step   354000 ----- CPU =    953.0883 (sec) ----------------
-TotEng   =     -3401.5083 KinEng   =       637.0487 Temp     =       294.1055 
-PotEng   =     -4038.5570 E_bond   =         2.6128 E_angle  =         6.1221 
-E_dihed  =         0.3254 E_impro  =         0.0000 E_vdwl   =       750.1738 
-E_coul   =     14668.4753 E_long   =    -19466.2664 Press    =     -1023.1951 
-Volume   =     10986.5158 
-SHAKE stats (type/ave/delta) on step 355000
-  2 1.09 6.14829e-07
-  4 0.945003 0
-  5 1 3.98214e-06
-  6 109.47 0.000383299
----------------- Step   355000 ----- CPU =    955.7809 (sec) ----------------
-TotEng   =     -3369.8659 KinEng   =       623.3221 Temp     =       287.7683 
-PotEng   =     -3993.1880 E_bond   =         0.7477 E_angle  =         6.9271 
-E_dihed  =         0.2348 E_impro  =         0.0000 E_vdwl   =       726.7350 
-E_coul   =     14740.5220 E_long   =    -19468.3548 Press    =      -801.1192 
-Volume   =     11016.4246 
-SHAKE stats (type/ave/delta) on step 356000
-  2 1.0899 3.78999e-06
-  4 0.944916 0
-  5 0.999913 8.90211e-06
-  6 109.47 0.000980277
----------------- Step   356000 ----- CPU =    958.4295 (sec) ----------------
-TotEng   =     -3334.1636 KinEng   =       655.2523 Temp     =       302.5095 
-PotEng   =     -3989.4159 E_bond   =         0.0437 E_angle  =         7.7556 
-E_dihed  =         0.3596 E_impro  =         0.0000 E_vdwl   =       776.1393 
-E_coul   =     14693.3559 E_long   =    -19467.0699 Press    =       129.2618 
-Volume   =     11059.9174 
-SHAKE stats (type/ave/delta) on step 357000
-  2 1.09002 3.6738e-06
-  4 0.94502 0
-  5 1.00002 9.23262e-06
-  6 109.47 0.000792968
----------------- Step   357000 ----- CPU =    961.1164 (sec) ----------------
-TotEng   =     -3339.7960 KinEng   =       641.0265 Temp     =       295.9419 
-PotEng   =     -3980.8225 E_bond   =         0.1237 E_angle  =         3.4086 
-E_dihed  =         0.1114 E_impro  =         0.0000 E_vdwl   =       745.2744 
-E_coul   =     14739.4441 E_long   =    -19469.1848 Press    =       -12.9842 
-Volume   =     10745.7417 
-SHAKE stats (type/ave/delta) on step 358000
-  2 1.09006 2.08559e-06
-  4 0.945044 0
-  5 1.00005 1.84419e-05
-  6 109.47 0.0011913
----------------- Step   358000 ----- CPU =    963.8939 (sec) ----------------
-TotEng   =     -3327.3999 KinEng   =       660.0971 Temp     =       304.7462 
-PotEng   =     -3987.4970 E_bond   =         0.3376 E_angle  =         4.8419 
-E_dihed  =         0.5609 E_impro  =         0.0000 E_vdwl   =       760.3477 
-E_coul   =     14710.3844 E_long   =    -19463.9695 Press    =       -44.2625 
-Volume   =     10944.0891 
-SHAKE stats (type/ave/delta) on step 359000
-  2 1.09006 1.83317e-06
-  4 0.94505 0
-  5 1.00005 8.33848e-06
-  6 109.47 0.000553512
----------------- Step   359000 ----- CPU =    966.6707 (sec) ----------------
-TotEng   =     -3357.2860 KinEng   =       655.9088 Temp     =       302.8126 
-PotEng   =     -4013.1948 E_bond   =         0.2150 E_angle  =         2.8234 
-E_dihed  =         0.3255 E_impro  =         0.0000 E_vdwl   =       763.6680 
-E_coul   =     14689.1459 E_long   =    -19469.3726 Press    =       -93.1801 
-Volume   =     11074.4136 
-SHAKE stats (type/ave/delta) on step 360000
-  2 1.09002 2.25526e-07
-  4 0.945015 0
-  5 1.00002 3.77303e-06
-  6 109.47 0.00042438
----------------- Step   360000 ----- CPU =    969.4070 (sec) ----------------
-TotEng   =     -3369.1698 KinEng   =       637.2091 Temp     =       294.1795 
-PotEng   =     -4006.3789 E_bond   =         0.0923 E_angle  =         5.7442 
-E_dihed  =         0.3668 E_impro  =         0.0000 E_vdwl   =       849.3863 
-E_coul   =     14607.5070 E_long   =    -19469.4756 Press    =      1774.0683 
-Volume   =     10904.1404 
-SHAKE stats (type/ave/delta) on step 361000
-  2 1.08996 4.67041e-07
-  4 0.944969 0
-  5 0.999968 4.39502e-06
-  6 109.47 0.000354391
----------------- Step   361000 ----- CPU =    972.2221 (sec) ----------------
-TotEng   =     -3296.4424 KinEng   =       659.7387 Temp     =       304.5807 
-PotEng   =     -3956.1811 E_bond   =         0.9153 E_angle  =         4.1237 
-E_dihed  =         0.4240 E_impro  =         0.0000 E_vdwl   =       774.8146 
-E_coul   =     14731.2038 E_long   =    -19467.6625 Press    =       287.3061 
-Volume   =     10995.6161 
-SHAKE stats (type/ave/delta) on step 362000
-  2 1.08998 1.46499e-06
-  4 0.944984 0
-  5 0.999984 9.90818e-06
-  6 109.47 0.00103998
----------------- Step   362000 ----- CPU =    975.0414 (sec) ----------------
-TotEng   =     -3347.5368 KinEng   =       654.9870 Temp     =       302.3870 
-PotEng   =     -4002.5237 E_bond   =         3.9537 E_angle  =         8.0625 
-E_dihed  =         0.2905 E_impro  =         0.0000 E_vdwl   =       774.4319 
-E_coul   =     14676.0365 E_long   =    -19465.2988 Press    =       166.1616 
-Volume   =     11028.2270 
-SHAKE stats (type/ave/delta) on step 363000
-  2 1.08998 3.45225e-07
-  4 0.944984 0
-  5 0.999984 5.0977e-06
-  6 109.47 0.000475043
----------------- Step   363000 ----- CPU =    977.8132 (sec) ----------------
-TotEng   =     -3352.9671 KinEng   =       650.0242 Temp     =       300.0959 
-PotEng   =     -4002.9914 E_bond   =         0.1663 E_angle  =         4.7504 
-E_dihed  =         0.7902 E_impro  =         0.0000 E_vdwl   =       783.6214 
-E_coul   =     14677.7374 E_long   =    -19470.0570 Press    =       711.4342 
-Volume   =     10803.7555 
-SHAKE stats (type/ave/delta) on step 364000
-  2 1.08989 2.53983e-06
-  4 0.944907 0
-  5 0.999903 5.41797e-06
-  6 109.47 0.000492059
----------------- Step   364000 ----- CPU =    980.5652 (sec) ----------------
-TotEng   =     -3357.3967 KinEng   =       653.9766 Temp     =       301.9206 
-PotEng   =     -4011.3733 E_bond   =         0.4003 E_angle  =         5.7410 
-E_dihed  =         0.1519 E_impro  =         0.0000 E_vdwl   =       718.0518 
-E_coul   =     14734.5478 E_long   =    -19470.2661 Press    =     -1265.9203 
-Volume   =     11156.2090 
-SHAKE stats (type/ave/delta) on step 365000
-  2 1.09004 1.27812e-06
-  4 0.945032 0
-  5 1.00003 1.08206e-05
-  6 109.47 0.000794156
----------------- Step   365000 ----- CPU =    983.2964 (sec) ----------------
-TotEng   =     -3419.2398 KinEng   =       644.0601 Temp     =       297.3424 
-PotEng   =     -4063.2999 E_bond   =         1.5633 E_angle  =         6.8155 
-E_dihed  =         1.2229 E_impro  =         0.0000 E_vdwl   =       781.6738 
-E_coul   =     14613.1076 E_long   =    -19467.6830 Press    =       159.9916 
-Volume   =     10753.4193 
-SHAKE stats (type/ave/delta) on step 366000
-  2 1.08995 2.1569e-06
-  4 0.94496 0
-  5 0.999958 8.32702e-06
-  6 109.47 0.000554719
----------------- Step   366000 ----- CPU =    986.1308 (sec) ----------------
-TotEng   =     -3378.4771 KinEng   =       637.5595 Temp     =       294.3413 
-PotEng   =     -4016.0366 E_bond   =         0.8834 E_angle  =         1.9541 
-E_dihed  =         0.2897 E_impro  =         0.0000 E_vdwl   =       738.5970 
-E_coul   =     14707.7320 E_long   =    -19465.4928 Press    =      -736.1266 
-Volume   =     10857.8953 
-SHAKE stats (type/ave/delta) on step 367000
-  2 1.08994 7.58843e-07
-  4 0.944951 0
-  5 0.999949 8.09858e-06
-  6 109.47 0.000593692
----------------- Step   367000 ----- CPU =    988.9282 (sec) ----------------
-TotEng   =     -3342.7823 KinEng   =       654.9919 Temp     =       302.3893 
-PotEng   =     -3997.7742 E_bond   =         0.8719 E_angle  =         7.1767 
-E_dihed  =         0.6044 E_impro  =         0.0000 E_vdwl   =       772.0873 
-E_coul   =     14690.9189 E_long   =    -19469.4334 Press    =      -218.7313 
-Volume   =     10997.9969 
-SHAKE stats (type/ave/delta) on step 368000
-  2 1.09005 1.52079e-06
-  4 0.945038 0
-  5 1.00004 8.41766e-06
-  6 109.47 0.000848848
----------------- Step   368000 ----- CPU =    991.7272 (sec) ----------------
-TotEng   =     -3345.9219 KinEng   =       648.2436 Temp     =       299.2738 
-PotEng   =     -3994.1654 E_bond   =         0.5672 E_angle  =         5.5836 
-E_dihed  =         0.6511 E_impro  =         0.0000 E_vdwl   =       750.3478 
-E_coul   =     14717.2067 E_long   =    -19468.5218 Press    =      -235.9083 
-Volume   =     11045.7896 
-SHAKE stats (type/ave/delta) on step 369000
-  2 1.08994 8.43201e-07
-  4 0.944946 0
-  5 0.999944 3.98124e-06
-  6 109.47 0.000445112
----------------- Step   369000 ----- CPU =    994.6177 (sec) ----------------
-TotEng   =     -3335.5344 KinEng   =       662.9092 Temp     =       306.0445 
-PotEng   =     -3998.4436 E_bond   =         0.9808 E_angle  =         6.9282 
-E_dihed  =         0.3194 E_impro  =         0.0000 E_vdwl   =       740.7515 
-E_coul   =     14723.0208 E_long   =    -19470.4442 Press    =      -436.9377 
-Volume   =     10847.2616 
-SHAKE stats (type/ave/delta) on step 370000
-  2 1.09006 1.01103e-06
-  4 0.945056 0
-  5 1.00006 6.21558e-06
-  6 109.47 0.00063718
----------------- Step   370000 ----- CPU =    997.3175 (sec) ----------------
-TotEng   =     -3254.6400 KinEng   =       675.7185 Temp     =       311.9581 
-PotEng   =     -3930.3585 E_bond   =         0.1022 E_angle  =         9.1161 
-E_dihed  =         0.5203 E_impro  =         0.0000 E_vdwl   =       730.4330 
-E_coul   =     14796.0322 E_long   =    -19466.5623 Press    =        80.5384 
-Volume   =     10763.5452 
-SHAKE stats (type/ave/delta) on step 371000
-  2 1.08994 2.83379e-07
-  4 0.944951 0
-  5 0.999949 3.5764e-06
-  6 109.47 0.000361228
----------------- Step   371000 ----- CPU =   1000.0326 (sec) ----------------
-TotEng   =     -3352.0316 KinEng   =       632.9920 Temp     =       292.2326 
-PotEng   =     -3985.0236 E_bond   =         0.1805 E_angle  =         4.9569 
-E_dihed  =         0.0853 E_impro  =         0.0000 E_vdwl   =       742.0166 
-E_coul   =     14736.5036 E_long   =    -19468.7665 Press    =      -712.1643 
-Volume   =     11082.2073 
-SHAKE stats (type/ave/delta) on step 372000
-  2 1.0901 6.25951e-07
-  4 0.945085 0
-  5 1.00009 4.47357e-06
-  6 109.47 0.000420809
----------------- Step   372000 ----- CPU =   1002.8004 (sec) ----------------
-TotEng   =     -3306.7504 KinEng   =       671.4664 Temp     =       309.9950 
-PotEng   =     -3978.2168 E_bond   =         1.9042 E_angle  =         5.2215 
-E_dihed  =         0.5874 E_impro  =         0.0000 E_vdwl   =       713.4409 
-E_coul   =     14767.6183 E_long   =    -19466.9892 Press    =      -845.9743 
-Volume   =     11214.4186 
-SHAKE stats (type/ave/delta) on step 373000
-  2 1.09 3.24827e-06
-  4 0.944998 0
-  5 0.999998 6.92606e-06
-  6 109.47 0.00069472
----------------- Step   373000 ----- CPU =   1005.5416 (sec) ----------------
-TotEng   =     -3361.6838 KinEng   =       631.3349 Temp     =       291.4676 
-PotEng   =     -3993.0187 E_bond   =         0.1134 E_angle  =         6.9139 
-E_dihed  =         1.1393 E_impro  =         0.0000 E_vdwl   =       739.7107 
-E_coul   =     14726.9502 E_long   =    -19467.8462 Press    =      -513.7889 
-Volume   =     10953.0287 
-SHAKE stats (type/ave/delta) on step 374000
-  2 1.0901 4.97158e-06
-  4 0.945091 0
-  5 1.0001 1.20657e-05
-  6 109.47 0.000925909
----------------- Step   374000 ----- CPU =   1008.2630 (sec) ----------------
-TotEng   =     -3354.1355 KinEng   =       657.7620 Temp     =       303.6681 
-PotEng   =     -4011.8974 E_bond   =         0.2963 E_angle  =         6.1474 
-E_dihed  =         0.1327 E_impro  =         0.0000 E_vdwl   =       785.3664 
-E_coul   =     14663.1365 E_long   =    -19466.9767 Press    =       481.1739 
-Volume   =     10852.3280 
-SHAKE stats (type/ave/delta) on step 375000
-  2 1.08984 2.20793e-06
-  4 0.944866 0
-  5 0.999856 6.63647e-06
-  6 109.47 0.000610522
----------------- Step   375000 ----- CPU =   1010.8709 (sec) ----------------
-TotEng   =     -3323.3378 KinEng   =       647.4630 Temp     =       298.9134 
-PotEng   =     -3970.8009 E_bond   =         0.4915 E_angle  =         3.6430 
-E_dihed  =         0.6862 E_impro  =         0.0000 E_vdwl   =       739.7075 
-E_coul   =     14753.9152 E_long   =    -19469.2443 Press    =      -359.6297 
-Volume   =     11044.3397 
-SHAKE stats (type/ave/delta) on step 376000
-  2 1.08998 2.67018e-06
-  4 0.944983 0
-  5 0.999982 4.7455e-06
-  6 109.47 0.000507345
----------------- Step   376000 ----- CPU =   1013.6062 (sec) ----------------
-TotEng   =     -3355.6747 KinEng   =       640.5737 Temp     =       295.7329 
-PotEng   =     -3996.2484 E_bond   =         0.2034 E_angle  =         6.4986 
-E_dihed  =         0.1744 E_impro  =         0.0000 E_vdwl   =       818.2827 
-E_coul   =     14646.1260 E_long   =    -19467.5335 Press    =       897.0821 
-Volume   =     11033.0926 
-SHAKE stats (type/ave/delta) on step 377000
-  2 1.09009 3.4382e-06
-  4 0.945078 0
-  5 1.00008 5.65684e-06
-  6 109.47 0.000690743
----------------- Step   377000 ----- CPU =   1016.3549 (sec) ----------------
-TotEng   =     -3311.5661 KinEng   =       671.7704 Temp     =       310.1354 
-PotEng   =     -3983.3366 E_bond   =         0.0429 E_angle  =         2.5615 
-E_dihed  =         0.1957 E_impro  =         0.0000 E_vdwl   =       765.2706 
-E_coul   =     14718.3239 E_long   =    -19469.7312 Press    =       378.9042 
-Volume   =     10850.6341 
-SHAKE stats (type/ave/delta) on step 378000
-  2 1.0899 5.58615e-06
-  4 0.944913 0
-  5 0.999908 9.6901e-06
-  6 109.47 0.000936437
----------------- Step   378000 ----- CPU =   1019.0798 (sec) ----------------
-TotEng   =     -3307.4371 KinEng   =       656.0142 Temp     =       302.8612 
-PotEng   =     -3963.4514 E_bond   =         1.2372 E_angle  =         5.0619 
-E_dihed  =         0.7882 E_impro  =         0.0000 E_vdwl   =       712.6151 
-E_coul   =     14785.5952 E_long   =    -19468.7489 Press    =      -909.5326 
-Volume   =     10925.5505 
-SHAKE stats (type/ave/delta) on step 379000
-  2 1.08988 2.82144e-06
-  4 0.944899 0
-  5 0.999894 7.67595e-06
-  6 109.47 0.00067951
----------------- Step   379000 ----- CPU =   1021.7277 (sec) ----------------
-TotEng   =     -3395.0167 KinEng   =       627.1669 Temp     =       289.5433 
-PotEng   =     -4022.1835 E_bond   =         0.5225 E_angle  =         2.7655 
-E_dihed  =         0.5499 E_impro  =         0.0000 E_vdwl   =       850.1697 
-E_coul   =     14590.3795 E_long   =    -19466.5707 Press    =      1098.4625 
-Volume   =     11266.3926 
-SHAKE stats (type/ave/delta) on step 380000
-  2 1.09002 2.93379e-06
-  4 0.945016 0
-  5 1.00002 6.61528e-06
-  6 109.47 0.000586396
----------------- Step   380000 ----- CPU =   1024.7526 (sec) ----------------
-TotEng   =     -3359.1662 KinEng   =       642.2444 Temp     =       296.5041 
-PotEng   =     -4001.4105 E_bond   =         0.1653 E_angle  =         5.7402 
-E_dihed  =         0.3007 E_impro  =         0.0000 E_vdwl   =       724.0612 
-E_coul   =     14736.4037 E_long   =    -19468.0816 Press    =      -985.8713 
-Volume   =     10963.3736 
-SHAKE stats (type/ave/delta) on step 381000
-  2 1.08992 3.67613e-07
-  4 0.944933 0
-  5 0.99993 4.54638e-06
-  6 109.47 0.000391485
----------------- Step   381000 ----- CPU =   1027.5603 (sec) ----------------
-TotEng   =     -3366.4849 KinEng   =       681.6867 Temp     =       314.7135 
-PotEng   =     -4048.1717 E_bond   =         0.1146 E_angle  =         5.0600 
-E_dihed  =         0.2369 E_impro  =         0.0000 E_vdwl   =       815.5695 
-E_coul   =     14598.4551 E_long   =    -19467.6078 Press    =       786.2504 
-Volume   =     10895.9995 
-SHAKE stats (type/ave/delta) on step 382000
-  2 1.08993 1.40971e-06
-  4 0.944941 0
-  5 0.999938 4.29895e-06
-  6 109.47 0.000451043
----------------- Step   382000 ----- CPU =   1030.3375 (sec) ----------------
-TotEng   =     -3396.7842 KinEng   =       662.3224 Temp     =       305.7735 
-PotEng   =     -4059.1066 E_bond   =         0.8090 E_angle  =         3.1769 
-E_dihed  =         0.1702 E_impro  =         0.0000 E_vdwl   =       836.3264 
-E_coul   =     14568.7059 E_long   =    -19468.2949 Press    =      1187.8626 
-Volume   =     10748.8605 
-SHAKE stats (type/ave/delta) on step 383000
-  2 1.0901 4.08827e-07
-  4 0.945086 0
-  5 1.00009 4.01155e-06
-  6 109.47 0.00046301
----------------- Step   383000 ----- CPU =   1033.1165 (sec) ----------------
-TotEng   =     -3333.5133 KinEng   =       658.4780 Temp     =       303.9987 
-PotEng   =     -3991.9913 E_bond   =         0.0081 E_angle  =         6.7968 
-E_dihed  =         0.4309 E_impro  =         0.0000 E_vdwl   =       774.8483 
-E_coul   =     14692.7298 E_long   =    -19466.8053 Press    =       319.4516 
-Volume   =     10744.5985 
-SHAKE stats (type/ave/delta) on step 384000
-  2 1.0901 6.10269e-07
-  4 0.945082 0
-  5 1.00009 7.67429e-06
-  6 109.47 0.000582836
----------------- Step   384000 ----- CPU =   1035.8121 (sec) ----------------
-TotEng   =     -3353.1061 KinEng   =       640.3603 Temp     =       295.6343 
-PotEng   =     -3993.4665 E_bond   =         1.9021 E_angle  =         3.8751 
-E_dihed  =         0.1433 E_impro  =         0.0000 E_vdwl   =       759.1271 
-E_coul   =     14709.9223 E_long   =    -19468.4364 Press    =        50.1852 
-Volume   =     10851.4714 
-SHAKE stats (type/ave/delta) on step 385000
-  2 1.08997 1.84507e-06
-  4 0.944973 0
-  5 0.999973 6.68223e-06
-  6 109.47 0.000608411
----------------- Step   385000 ----- CPU =   1038.4750 (sec) ----------------
-TotEng   =     -3358.0773 KinEng   =       665.6114 Temp     =       307.2920 
-PotEng   =     -4023.6887 E_bond   =         0.6816 E_angle  =         3.9919 
-E_dihed  =         1.8308 E_impro  =         0.0000 E_vdwl   =       771.2540 
-E_coul   =     14665.4233 E_long   =    -19466.8703 Press    =       135.9163 
-Volume   =     10689.6085 
-SHAKE stats (type/ave/delta) on step 386000
-  2 1.09001 1.80604e-06
-  4 0.945009 0
-  5 1.00001 1.11772e-05
-  6 109.47 0.00072565
----------------- Step   386000 ----- CPU =   1041.1789 (sec) ----------------
-TotEng   =     -3453.9079 KinEng   =       661.1340 Temp     =       305.2249 
-PotEng   =     -4115.0419 E_bond   =         0.6110 E_angle  =         2.5991 
-E_dihed  =         0.3327 E_impro  =         0.0000 E_vdwl   =       834.1338 
-E_coul   =     14516.6086 E_long   =    -19469.3272 Press    =      1009.0988 
-Volume   =     10642.1304 
-SHAKE stats (type/ave/delta) on step 387000
-  2 1.09002 2.80532e-06
-  4 0.945016 0
-  5 1.00002 4.21154e-06
-  6 109.47 0.000405078
----------------- Step   387000 ----- CPU =   1043.9185 (sec) ----------------
-TotEng   =     -3338.2507 KinEng   =       649.3317 Temp     =       299.7761 
-PotEng   =     -3987.5824 E_bond   =         0.0419 E_angle  =         3.6314 
-E_dihed  =         0.6421 E_impro  =         0.0000 E_vdwl   =       774.1178 
-E_coul   =     14701.3414 E_long   =    -19467.3569 Press    =       580.4443 
-Volume   =     10876.5807 
-SHAKE stats (type/ave/delta) on step 388000
-  2 1.09005 2.67656e-06
-  4 0.945046 0
-  5 1.00005 6.99381e-06
-  6 109.47 0.000661692
----------------- Step   388000 ----- CPU =   1046.6162 (sec) ----------------
-TotEng   =     -3323.0227 KinEng   =       634.8203 Temp     =       293.0767 
-PotEng   =     -3957.8430 E_bond   =         0.2222 E_angle  =         2.8775 
-E_dihed  =         0.7762 E_impro  =         0.0000 E_vdwl   =       751.0661 
-E_coul   =     14751.5549 E_long   =    -19464.3398 Press    =      -470.3075 
-Volume   =     11187.0604 
-SHAKE stats (type/ave/delta) on step 389000
-  2 1.08997 1.15907e-06
-  4 0.944971 0
-  5 0.99997 4.78579e-06
-  6 109.47 0.000617693
----------------- Step   389000 ----- CPU =   1049.2453 (sec) ----------------
-TotEng   =     -3367.7086 KinEng   =       663.0693 Temp     =       306.1184 
-PotEng   =     -4030.7779 E_bond   =         1.8509 E_angle  =         1.5693 
-E_dihed  =         0.4526 E_impro  =         0.0000 E_vdwl   =       770.1620 
-E_coul   =     14664.9044 E_long   =    -19469.7171 Press    =      -383.2699 
-Volume   =     11302.8644 
-SHAKE stats (type/ave/delta) on step 390000
-  2 1.09001 8.50957e-07
-  4 0.945008 0
-  5 1.00001 5.26864e-06
-  6 109.47 0.000412528
----------------- Step   390000 ----- CPU =   1051.9765 (sec) ----------------
-TotEng   =     -3344.4021 KinEng   =       651.9234 Temp     =       300.9726 
-PotEng   =     -3996.3255 E_bond   =         1.1606 E_angle  =         3.8259 
-E_dihed  =         0.3641 E_impro  =         0.0000 E_vdwl   =       741.6892 
-E_coul   =     14721.8798 E_long   =    -19465.2451 Press    =      -368.2255 
-Volume   =     10847.3234 
-SHAKE stats (type/ave/delta) on step 391000
-  2 1.08996 4.35698e-07
-  4 0.944969 0
-  5 0.999968 4.32958e-06
-  6 109.47 0.000390082
----------------- Step   391000 ----- CPU =   1054.7244 (sec) ----------------
-TotEng   =     -3340.6247 KinEng   =       608.9585 Temp     =       281.1371 
-PotEng   =     -3949.5832 E_bond   =         0.0031 E_angle  =         3.9582 
-E_dihed  =         0.4820 E_impro  =         0.0000 E_vdwl   =       794.8868 
-E_coul   =     14718.7259 E_long   =    -19467.6392 Press    =       850.6120 
-Volume   =     11058.8247 
-SHAKE stats (type/ave/delta) on step 392000
-  2 1.09007 7.80533e-07
-  4 0.945059 0
-  5 1.00006 5.99555e-06
-  6 109.47 0.000413232
----------------- Step   392000 ----- CPU =   1057.5765 (sec) ----------------
-TotEng   =     -3304.5772 KinEng   =       663.4243 Temp     =       306.2823 
-PotEng   =     -3968.0015 E_bond   =         0.0404 E_angle  =         5.5147 
-E_dihed  =         0.1631 E_impro  =         0.0000 E_vdwl   =       786.5231 
-E_coul   =     14701.7625 E_long   =    -19462.0054 Press    =       725.6875 
-Volume   =     10897.1907 
-SHAKE stats (type/ave/delta) on step 393000
-  2 1.09009 1.20312e-07
-  4 0.94508 0
-  5 1.00009 3.84461e-06
-  6 109.47 0.000349939
----------------- Step   393000 ----- CPU =   1060.4660 (sec) ----------------
-TotEng   =     -3374.9141 KinEng   =       636.5046 Temp     =       293.8543 
-PotEng   =     -4011.4186 E_bond   =         0.0830 E_angle  =         7.3141 
-E_dihed  =         0.3956 E_impro  =         0.0000 E_vdwl   =       793.9377 
-E_coul   =     14654.1032 E_long   =    -19467.2524 Press    =       271.6532 
-Volume   =     10994.0964 
-SHAKE stats (type/ave/delta) on step 394000
-  2 1.08998 1.86673e-07
-  4 0.944986 0
-  5 0.999986 4.50632e-06
-  6 109.47 0.00053924
----------------- Step   394000 ----- CPU =   1063.1236 (sec) ----------------
-TotEng   =     -3360.4873 KinEng   =       644.2450 Temp     =       297.4278 
-PotEng   =     -4004.7322 E_bond   =         0.5524 E_angle  =         3.7583 
-E_dihed  =         1.4512 E_impro  =         0.0000 E_vdwl   =       768.3615 
-E_coul   =     14688.7147 E_long   =    -19467.5704 Press    =       204.8606 
-Volume   =     10906.5697 
-SHAKE stats (type/ave/delta) on step 395000
-  2 1.09007 3.13895e-07
-  4 0.945063 0
-  5 1.00007 4.66893e-06
-  6 109.47 0.000428501
----------------- Step   395000 ----- CPU =   1065.8455 (sec) ----------------
-TotEng   =     -3358.9170 KinEng   =       653.0337 Temp     =       301.4853 
-PotEng   =     -4011.9508 E_bond   =         1.1647 E_angle  =         2.7395 
-E_dihed  =         0.1549 E_impro  =         0.0000 E_vdwl   =       738.0979 
-E_coul   =     14712.8522 E_long   =    -19466.9600 Press    =     -1006.5173 
-Volume   =     11105.2147 
-SHAKE stats (type/ave/delta) on step 396000
-  2 1.08993 6.19104e-07
-  4 0.944937 0
-  5 0.999935 8.04634e-06
-  6 109.47 0.000757567
----------------- Step   396000 ----- CPU =   1068.6091 (sec) ----------------
-TotEng   =     -3371.0621 KinEng   =       611.6417 Temp     =       282.3758 
-PotEng   =     -3982.7038 E_bond   =         1.4065 E_angle  =         2.0928 
-E_dihed  =         0.4131 E_impro  =         0.0000 E_vdwl   =       785.9027 
-E_coul   =     14696.6018 E_long   =    -19469.1207 Press    =       400.4635 
-Volume   =     11053.6667 
-SHAKE stats (type/ave/delta) on step 397000
-  2 1.09003 2.05471e-07
-  4 0.945026 0
-  5 1.00003 4.58891e-06
-  6 109.47 0.000435376
----------------- Step   397000 ----- CPU =   1071.4089 (sec) ----------------
-TotEng   =     -3345.2979 KinEng   =       646.5622 Temp     =       298.4975 
-PotEng   =     -3991.8601 E_bond   =         0.6473 E_angle  =         2.0189 
-E_dihed  =         0.3368 E_impro  =         0.0000 E_vdwl   =       792.7090 
-E_coul   =     14680.6709 E_long   =    -19468.2430 Press    =       685.8862 
-Volume   =     10919.2767 
-SHAKE stats (type/ave/delta) on step 398000
-  2 1.09004 2.56491e-06
-  4 0.945039 0
-  5 1.00004 8.6889e-06
-  6 109.47 0.000656668
----------------- Step   398000 ----- CPU =   1074.1484 (sec) ----------------
-TotEng   =     -3331.8239 KinEng   =       663.5304 Temp     =       306.3312 
-PotEng   =     -3995.3543 E_bond   =         1.1706 E_angle  =         1.8711 
-E_dihed  =         1.5871 E_impro  =         0.0000 E_vdwl   =       752.2502 
-E_coul   =     14716.0163 E_long   =    -19468.2496 Press    =      -273.1750 
-Volume   =     10993.8816 
-SHAKE stats (type/ave/delta) on step 399000
-  2 1.08993 1.86936e-06
-  4 0.944936 0
-  5 0.999933 1.04432e-05
-  6 109.47 0.00079552
----------------- Step   399000 ----- CPU =   1077.0218 (sec) ----------------
-TotEng   =     -3404.7175 KinEng   =       664.3190 Temp     =       306.6953 
-PotEng   =     -4069.0364 E_bond   =         1.2655 E_angle  =         1.8630 
-E_dihed  =         0.7375 E_impro  =         0.0000 E_vdwl   =       782.0782 
-E_coul   =     14611.0049 E_long   =    -19465.9857 Press    =      -372.8763 
-Volume   =     10851.0053 
-SHAKE stats (type/ave/delta) on step 400000
-  2 1.08996 4.62497e-07
-  4 0.944968 0
-  5 0.999966 3.75563e-06
-  6 109.47 0.000384511
----------------- Step   400000 ----- CPU =   1079.9175 (sec) ----------------
-TotEng   =     -3330.5050 KinEng   =       672.1142 Temp     =       310.2941 
-PotEng   =     -4002.6192 E_bond   =         0.6005 E_angle  =         2.5054 
-E_dihed  =         0.2595 E_impro  =         0.0000 E_vdwl   =       705.3278 
-E_coul   =     14757.5157 E_long   =    -19468.8281 Press    =     -1229.9938 
-Volume   =     10939.5752 
-SHAKE stats (type/ave/delta) on step 401000
-  2 1.09009 3.65709e-07
-  4 0.945078 0
-  5 1.00008 6.06357e-06
-  6 109.47 0.000562156
----------------- Step   401000 ----- CPU =   1082.7424 (sec) ----------------
-TotEng   =     -3296.2647 KinEng   =       629.3001 Temp     =       290.5282 
-PotEng   =     -3925.5647 E_bond   =         0.6016 E_angle  =         2.6029 
-E_dihed  =         1.4459 E_impro  =         0.0000 E_vdwl   =       747.1780 
-E_coul   =     14790.5297 E_long   =    -19467.9228 Press    =        51.3444 
-Volume   =     10983.7146 
-SHAKE stats (type/ave/delta) on step 402000
-  2 1.08993 3.2627e-06
-  4 0.944939 0
-  5 0.999938 1.41447e-05
-  6 109.47 0.00127295
----------------- Step   402000 ----- CPU =   1085.5867 (sec) ----------------
-TotEng   =     -3274.0812 KinEng   =       667.8035 Temp     =       308.3040 
-PotEng   =     -3941.8847 E_bond   =         0.0361 E_angle  =         2.3255 
-E_dihed  =         0.1432 E_impro  =         0.0000 E_vdwl   =       738.5201 
-E_coul   =     14782.8140 E_long   =    -19465.7235 Press    =      -226.5926 
-Volume   =     11072.8050 
-SHAKE stats (type/ave/delta) on step 403000
-  2 1.08995 4.80582e-07
-  4 0.944956 0
-  5 0.999953 3.87848e-06
-  6 109.47 0.000398812
----------------- Step   403000 ----- CPU =   1088.6283 (sec) ----------------
-TotEng   =     -3364.5155 KinEng   =       637.0188 Temp     =       294.0917 
-PotEng   =     -4001.5343 E_bond   =         0.0798 E_angle  =         3.0208 
-E_dihed  =         0.3013 E_impro  =         0.0000 E_vdwl   =       855.8729 
-E_coul   =     14606.9609 E_long   =    -19467.7702 Press    =      1840.8511 
-Volume   =     10889.9687 
-SHAKE stats (type/ave/delta) on step 404000
-  2 1.09005 1.31227e-06
-  4 0.945043 3.33067e-16
-  5 1.00005 6.04735e-06
-  6 109.47 0.000501087
----------------- Step   404000 ----- CPU =   1091.4296 (sec) ----------------
-TotEng   =     -3418.4582 KinEng   =       619.7748 Temp     =       286.1307 
-PotEng   =     -4038.2330 E_bond   =         0.0134 E_angle  =         2.9824 
-E_dihed  =         1.1724 E_impro  =         0.0000 E_vdwl   =       714.9597 
-E_coul   =     14708.9030 E_long   =    -19466.2639 Press    =     -1615.9735 
-Volume   =     11192.8840 
-SHAKE stats (type/ave/delta) on step 405000
-  2 1.09001 2.71511e-06
-  4 0.945006 0
-  5 1.00001 8.49347e-06
-  6 109.47 0.00149071
----------------- Step   405000 ----- CPU =   1094.0552 (sec) ----------------
-TotEng   =     -3303.6288 KinEng   =       651.5407 Temp     =       300.7960 
-PotEng   =     -3955.1695 E_bond   =         0.2410 E_angle  =         2.3866 
-E_dihed  =         0.1089 E_impro  =         0.0000 E_vdwl   =       749.2179 
-E_coul   =     14763.2874 E_long   =    -19470.4114 Press    =      -400.7945 
-Volume   =     11198.5869 
-SHAKE stats (type/ave/delta) on step 406000
-  2 1.09005 8.64992e-08
-  4 0.945039 0
-  5 1.00004 4.60018e-06
-  6 109.47 0.000374196
----------------- Step   406000 ----- CPU =   1096.7230 (sec) ----------------
-TotEng   =     -3353.0392 KinEng   =       650.0547 Temp     =       300.1099 
-PotEng   =     -4003.0939 E_bond   =         0.2557 E_angle  =         3.4043 
-E_dihed  =         0.4497 E_impro  =         0.0000 E_vdwl   =       724.3362 
-E_coul   =     14735.9380 E_long   =    -19467.4777 Press    =      -553.4780 
-Volume   =     10807.2960 
-SHAKE stats (type/ave/delta) on step 407000
-  2 1.09003 4.03683e-07
-  4 0.945029 0
-  5 1.00003 5.65845e-06
-  6 109.47 0.000549996
----------------- Step   407000 ----- CPU =   1099.4476 (sec) ----------------
-TotEng   =     -3349.2205 KinEng   =       644.9797 Temp     =       297.7670 
-PotEng   =     -3994.2002 E_bond   =         0.0319 E_angle  =         2.4888 
-E_dihed  =         1.3903 E_impro  =         0.0000 E_vdwl   =       801.3109 
-E_coul   =     14667.6784 E_long   =    -19467.1006 Press    =       613.9124 
-Volume   =     11041.8608 
-SHAKE stats (type/ave/delta) on step 408000
-  2 1.09002 1.75145e-06
-  4 0.945016 0
-  5 1.00002 5.63928e-06
-  6 109.47 0.000565805
----------------- Step   408000 ----- CPU =   1102.1015 (sec) ----------------
-TotEng   =     -3316.7394 KinEng   =       657.3775 Temp     =       303.4907 
-PotEng   =     -3974.1169 E_bond   =         0.4136 E_angle  =         4.4176 
-E_dihed  =         0.0598 E_impro  =         0.0000 E_vdwl   =       741.6063 
-E_coul   =     14747.4960 E_long   =    -19468.1103 Press    =      -185.8585 
-Volume   =     10836.5111 
-SHAKE stats (type/ave/delta) on step 409000
-  2 1.09001 3.29102e-07
-  4 0.945011 0
-  5 1.00001 4.29883e-06
-  6 109.47 0.000463452
----------------- Step   409000 ----- CPU =   1104.7455 (sec) ----------------
-TotEng   =     -3328.2954 KinEng   =       675.9424 Temp     =       312.0615 
-PotEng   =     -4004.2378 E_bond   =         0.1825 E_angle  =         1.8551 
-E_dihed  =         1.0115 E_impro  =         0.0000 E_vdwl   =       823.1354 
-E_coul   =     14637.1820 E_long   =    -19467.6043 Press    =      1053.4138 
-Volume   =     11157.7508 
-SHAKE stats (type/ave/delta) on step 410000
-  2 1.09008 4.61171e-07
-  4 0.945067 0
-  5 1.00007 4.25911e-06
-  6 109.47 0.000376824
----------------- Step   410000 ----- CPU =   1107.3411 (sec) ----------------
-TotEng   =     -3350.7400 KinEng   =       648.6339 Temp     =       299.4540 
-PotEng   =     -3999.3740 E_bond   =         0.1569 E_angle  =         2.3470 
-E_dihed  =         0.0454 E_impro  =         0.0000 E_vdwl   =       759.6253 
-E_coul   =     14699.0178 E_long   =    -19460.5663 Press    =      -290.5335 
-Volume   =     10954.3062 
-SHAKE stats (type/ave/delta) on step 411000
-  2 1.09008 6.42357e-07
-  4 0.945067 0
-  5 1.00007 9.22809e-06
-  6 109.47 0.000630561
----------------- Step   411000 ----- CPU =   1109.9462 (sec) ----------------
-TotEng   =     -3338.5990 KinEng   =       666.3844 Temp     =       307.6488 
-PotEng   =     -4004.9834 E_bond   =         0.3372 E_angle  =         3.6283 
-E_dihed  =         0.3258 E_impro  =         0.0000 E_vdwl   =       810.5416 
-E_coul   =     14645.9086 E_long   =    -19465.7249 Press    =       489.5764 
-Volume   =     11144.6114 
-SHAKE stats (type/ave/delta) on step 412000
-  2 1.09008 1.94546e-06
-  4 0.945074 7.77156e-16
-  5 1.00008 7.9485e-06
-  6 109.47 0.000833642
----------------- Step   412000 ----- CPU =   1112.5467 (sec) ----------------
-TotEng   =     -3386.5192 KinEng   =       655.5448 Temp     =       302.6445 
-PotEng   =     -4042.0640 E_bond   =         0.1291 E_angle  =         2.1516 
-E_dihed  =         0.8867 E_impro  =         0.0000 E_vdwl   =       829.7003 
-E_coul   =     14591.7661 E_long   =    -19466.6978 Press    =      1006.7008 
-Volume   =     10954.8027 
-SHAKE stats (type/ave/delta) on step 413000
-  2 1.08999 1.44801e-07
-  4 0.944988 0
-  5 0.999988 3.85156e-06
-  6 109.47 0.000356166
----------------- Step   413000 ----- CPU =   1115.1670 (sec) ----------------
-TotEng   =     -3314.8019 KinEng   =       639.0727 Temp     =       295.0399 
-PotEng   =     -3953.8746 E_bond   =         0.7427 E_angle  =         5.4049 
-E_dihed  =         1.1125 E_impro  =         0.0000 E_vdwl   =       746.7819 
-E_coul   =     14758.1290 E_long   =    -19466.0456 Press    =       168.6228 
-Volume   =     10779.3310 
-SHAKE stats (type/ave/delta) on step 414000
-  2 1.08997 4.17424e-08
-  4 0.944977 0
-  5 0.999976 3.69924e-06
-  6 109.47 0.000380041
----------------- Step   414000 ----- CPU =   1118.0548 (sec) ----------------
-TotEng   =     -3329.3244 KinEng   =       654.5145 Temp     =       302.1689 
-PotEng   =     -3983.8388 E_bond   =         1.0814 E_angle  =         3.2358 
-E_dihed  =         0.1673 E_impro  =         0.0000 E_vdwl   =       753.9130 
-E_coul   =     14725.4478 E_long   =    -19467.6843 Press    =        -3.3285 
-Volume   =     10965.1171 
-SHAKE stats (type/ave/delta) on step 415000
-  2 1.08999 3.69487e-06
-  4 0.944995 0
-  5 0.999994 1.01629e-05
-  6 109.47 0.000728664
----------------- Step   415000 ----- CPU =   1120.9624 (sec) ----------------
-TotEng   =     -3314.0398 KinEng   =       651.3369 Temp     =       300.7019 
-PotEng   =     -3965.3767 E_bond   =         0.6642 E_angle  =         4.6339 
-E_dihed  =         0.1856 E_impro  =         0.0000 E_vdwl   =       773.7589 
-E_coul   =     14721.0009 E_long   =    -19465.6202 Press    =       158.3642 
-Volume   =     11122.7161 
-SHAKE stats (type/ave/delta) on step 416000
-  2 1.09011 1.579e-07
-  4 0.945093 0
-  5 1.0001 3.97706e-06
-  6 109.47 0.000361759
----------------- Step   416000 ----- CPU =   1123.7754 (sec) ----------------
-TotEng   =     -3341.9031 KinEng   =       666.7358 Temp     =       307.8111 
-PotEng   =     -4008.6390 E_bond   =         0.7251 E_angle  =         2.0620 
-E_dihed  =         1.0052 E_impro  =         0.0000 E_vdwl   =       793.7229 
-E_coul   =     14656.8850 E_long   =    -19463.0393 Press    =       649.8119 
-Volume   =     10863.3521 
-SHAKE stats (type/ave/delta) on step 417000
-  2 1.08992 8.43386e-07
-  4 0.944931 0
-  5 0.999928 6.1739e-06
-  6 109.47 0.00050335
----------------- Step   417000 ----- CPU =   1126.6018 (sec) ----------------
-TotEng   =     -3332.7021 KinEng   =       643.8301 Temp     =       297.2362 
-PotEng   =     -3976.5322 E_bond   =         0.1569 E_angle  =         4.5009 
-E_dihed  =         0.1283 E_impro  =         0.0000 E_vdwl   =       743.2484 
-E_coul   =     14743.9695 E_long   =    -19468.5362 Press    =       -17.0576 
-Volume   =     10761.2019 
-SHAKE stats (type/ave/delta) on step 418000
-  2 1.09015 1.23953e-06
-  4 0.945131 0
-  5 1.00014 7.20429e-06
-  6 109.47 0.000613162
----------------- Step   418000 ----- CPU =   1129.4901 (sec) ----------------
-TotEng   =     -3403.3609 KinEng   =       648.6419 Temp     =       299.4577 
-PotEng   =     -4052.0028 E_bond   =         0.5200 E_angle  =         3.2037 
-E_dihed  =         0.1039 E_impro  =         0.0000 E_vdwl   =       801.7412 
-E_coul   =     14611.8903 E_long   =    -19469.4619 Press    =       209.8749 
-Volume   =     10999.9469 
-SHAKE stats (type/ave/delta) on step 419000
-  2 1.09008 1.07044e-06
-  4 0.94507 0
-  5 1.00007 7.68457e-06
-  6 109.47 0.000871315
----------------- Step   419000 ----- CPU =   1132.3686 (sec) ----------------
-TotEng   =     -3315.7679 KinEng   =       660.5836 Temp     =       304.9708 
-PotEng   =     -3976.3515 E_bond   =         0.7827 E_angle  =         2.1148 
-E_dihed  =         1.3124 E_impro  =         0.0000 E_vdwl   =       718.6323 
-E_coul   =     14768.6904 E_long   =    -19467.8841 Press    =      -913.3280 
-Volume   =     11119.1610 
-SHAKE stats (type/ave/delta) on step 420000
-  2 1.09 2.5839e-06
-  4 0.944999 0
-  5 1 8.64956e-06
-  6 109.47 0.000799514
----------------- Step   420000 ----- CPU =   1135.2346 (sec) ----------------
-TotEng   =     -3391.3425 KinEng   =       638.6592 Temp     =       294.8490 
-PotEng   =     -4030.0017 E_bond   =         0.0657 E_angle  =         4.7094 
-E_dihed  =         0.2368 E_impro  =         0.0000 E_vdwl   =       752.0139 
-E_coul   =     14678.3174 E_long   =    -19465.3449 Press    =      -261.8039 
-Volume   =     10912.9038 
-SHAKE stats (type/ave/delta) on step 421000
-  2 1.09003 2.11799e-06
-  4 0.945022 0
-  5 1.00002 8.30311e-06
-  6 109.47 0.000707228
----------------- Step   421000 ----- CPU =   1138.1573 (sec) ----------------
-TotEng   =     -3314.0822 KinEng   =       657.0660 Temp     =       303.3468 
-PotEng   =     -3971.1482 E_bond   =         0.0206 E_angle  =         2.7622 
-E_dihed  =         0.1096 E_impro  =         0.0000 E_vdwl   =       769.6054 
-E_coul   =     14723.7551 E_long   =    -19467.4011 Press    =       388.5466 
-Volume   =     10827.0551 
-SHAKE stats (type/ave/delta) on step 422000
-  2 1.08994 9.08788e-07
-  4 0.944946 0
-  5 0.999944 6.07638e-06
-  6 109.47 0.000603916
----------------- Step   422000 ----- CPU =   1140.9669 (sec) ----------------
-TotEng   =     -3307.4582 KinEng   =       650.6940 Temp     =       300.4051 
-PotEng   =     -3958.1522 E_bond   =         0.4039 E_angle  =         2.9363 
-E_dihed  =         0.8416 E_impro  =         0.0000 E_vdwl   =       777.0922 
-E_coul   =     14723.7141 E_long   =    -19463.1404 Press    =       309.4273 
-Volume   =     11240.9271 
-SHAKE stats (type/ave/delta) on step 423000
-  2 1.09006 3.85531e-07
-  4 0.945056 0
-  5 1.00006 7.08519e-06
-  6 109.47 0.00061013
----------------- Step   423000 ----- CPU =   1143.7841 (sec) ----------------
-TotEng   =     -3380.3023 KinEng   =       636.0920 Temp     =       293.6638 
-PotEng   =     -4016.3943 E_bond   =         1.3046 E_angle  =         1.8665 
-E_dihed  =         0.8397 E_impro  =         0.0000 E_vdwl   =       800.6107 
-E_coul   =     14644.1222 E_long   =    -19465.1381 Press    =       810.3793 
-Volume   =     10951.1166 
-SHAKE stats (type/ave/delta) on step 424000
-  2 1.08995 1.13837e-06
-  4 0.944956 0
-  5 0.999954 6.32373e-06
-  6 109.47 0.000499148
----------------- Step   424000 ----- CPU =   1146.7430 (sec) ----------------
-TotEng   =     -3341.6561 KinEng   =       655.0988 Temp     =       302.4386 
-PotEng   =     -3996.7548 E_bond   =         0.1821 E_angle  =         2.8917 
-E_dihed  =         0.8285 E_impro  =         0.0000 E_vdwl   =       792.6268 
-E_coul   =     14675.8514 E_long   =    -19469.1353 Press    =       485.0505 
-Volume   =     10924.0108 
-SHAKE stats (type/ave/delta) on step 425000
-  2 1.09001 2.15442e-07
-  4 0.945005 0
-  5 1.00001 4.97561e-06
-  6 109.47 0.000416984
----------------- Step   425000 ----- CPU =   1149.5945 (sec) ----------------
-TotEng   =     -3396.9108 KinEng   =       649.6842 Temp     =       299.9389 
-PotEng   =     -4046.5950 E_bond   =         0.2652 E_angle  =         3.6777 
-E_dihed  =         1.3824 E_impro  =         0.0000 E_vdwl   =       827.4301 
-E_coul   =     14587.5754 E_long   =    -19466.9258 Press    =      1037.6102 
-Volume   =     10833.5339 
-SHAKE stats (type/ave/delta) on step 426000
-  2 1.09002 1.12093e-07
-  4 0.94502 0
-  5 1.00002 3.82271e-06
-  6 109.47 0.000356432
----------------- Step   426000 ----- CPU =   1152.2111 (sec) ----------------
-TotEng   =     -3367.6051 KinEng   =       648.6733 Temp     =       299.4722 
-PotEng   =     -4016.2784 E_bond   =         0.1614 E_angle  =         2.7677 
-E_dihed  =         0.5350 E_impro  =         0.0000 E_vdwl   =       777.3123 
-E_coul   =     14669.5935 E_long   =    -19466.6484 Press    =      -151.5499 
-Volume   =     11093.0204 
-SHAKE stats (type/ave/delta) on step 427000
-  2 1.09005 8.18981e-08
-  4 0.94504 0
-  5 1.00004 4.21547e-06
-  6 109.47 0.000382573
----------------- Step   427000 ----- CPU =   1154.8863 (sec) ----------------
-TotEng   =     -3310.2855 KinEng   =       686.0633 Temp     =       316.7340 
-PotEng   =     -3996.3488 E_bond   =         1.1569 E_angle  =         2.9977 
-E_dihed  =         0.5794 E_impro  =         0.0000 E_vdwl   =       730.8883 
-E_coul   =     14734.4545 E_long   =    -19466.4256 Press    =      -745.1493 
-Volume   =     11035.7610 
-SHAKE stats (type/ave/delta) on step 428000
-  2 1.08998 3.85911e-06
-  4 0.944987 0
-  5 0.999986 7.36772e-06
-  6 109.47 0.000766733
----------------- Step   428000 ----- CPU =   1157.5173 (sec) ----------------
-TotEng   =     -3312.3528 KinEng   =       667.2694 Temp     =       308.0574 
-PotEng   =     -3979.6222 E_bond   =         0.1477 E_angle  =         1.4403 
-E_dihed  =         0.7794 E_impro  =         0.0000 E_vdwl   =       758.8933 
-E_coul   =     14724.7002 E_long   =    -19465.5832 Press    =        20.6517 
-Volume   =     10991.1008 
-SHAKE stats (type/ave/delta) on step 429000
-  2 1.09006 1.09622e-06
-  4 0.945056 5.55112e-16
-  5 1.00006 5.73172e-06
-  6 109.47 0.000650669
----------------- Step   429000 ----- CPU =   1160.1371 (sec) ----------------
-TotEng   =     -3398.1920 KinEng   =       655.7454 Temp     =       302.7371 
-PotEng   =     -4053.9373 E_bond   =         0.1533 E_angle  =         2.3783 
-E_dihed  =         0.2422 E_impro  =         0.0000 E_vdwl   =       778.2662 
-E_coul   =     14632.6663 E_long   =    -19467.6436 Press    =      -180.0069 
-Volume   =     10882.2268 
-SHAKE stats (type/ave/delta) on step 430000
-  2 1.08992 4.18988e-07
-  4 0.944933 0
-  5 0.999931 5.14724e-06
-  6 109.47 0.000428544
----------------- Step   430000 ----- CPU =   1162.7794 (sec) ----------------
-TotEng   =     -3377.0390 KinEng   =       640.2883 Temp     =       295.6011 
-PotEng   =     -4017.3273 E_bond   =         0.5547 E_angle  =         1.8380 
-E_dihed  =         0.2782 E_impro  =         0.0000 E_vdwl   =       742.1870 
-E_coul   =     14706.2524 E_long   =    -19468.4376 Press    =     -1006.2710 
-Volume   =     11177.5186 
-SHAKE stats (type/ave/delta) on step 431000
-  2 1.08991 7.88793e-07
-  4 0.944921 0
-  5 0.999917 3.69503e-06
-  6 109.47 0.000382438
----------------- Step   431000 ----- CPU =   1165.4242 (sec) ----------------
-TotEng   =     -3360.2363 KinEng   =       651.0535 Temp     =       300.5710 
-PotEng   =     -4011.2898 E_bond   =         0.0524 E_angle  =         4.6391 
-E_dihed  =         0.3979 E_impro  =         0.0000 E_vdwl   =       734.5556 
-E_coul   =     14717.6817 E_long   =    -19468.6164 Press    =      -487.8752 
-Volume   =     10776.7491 
-SHAKE stats (type/ave/delta) on step 432000
-  2 1.09 5.99793e-07
-  4 0.944999 1.44329e-15
-  5 0.999999 5.9579e-06
-  6 109.47 0.00045814
----------------- Step   432000 ----- CPU =   1168.0215 (sec) ----------------
-TotEng   =     -3356.7514 KinEng   =       659.0129 Temp     =       304.2456 
-PotEng   =     -4015.7643 E_bond   =         0.2769 E_angle  =         4.4145 
-E_dihed  =         0.9473 E_impro  =         0.0000 E_vdwl   =       740.0009 
-E_coul   =     14706.1084 E_long   =    -19467.5122 Press    =      -401.4557 
-Volume   =     10820.7360 
-SHAKE stats (type/ave/delta) on step 433000
-  2 1.09005 2.57043e-07
-  4 0.945043 0
-  5 1.00005 4.19752e-06
-  6 109.47 0.000436636
----------------- Step   433000 ----- CPU =   1170.6308 (sec) ----------------
-TotEng   =     -3374.3361 KinEng   =       669.1234 Temp     =       308.9134 
-PotEng   =     -4043.4595 E_bond   =         1.3763 E_angle  =         4.7963 
-E_dihed  =         1.1594 E_impro  =         0.0000 E_vdwl   =       784.1410 
-E_coul   =     14634.0828 E_long   =    -19469.0153 Press    =        94.3268 
-Volume   =     10793.9365 
-SHAKE stats (type/ave/delta) on step 434000
-  2 1.09001 2.36582e-06
-  4 0.945008 0
-  5 1.00001 6.66783e-06
-  6 109.47 0.000593592
----------------- Step   434000 ----- CPU =   1173.2302 (sec) ----------------
-TotEng   =     -3372.0547 KinEng   =       634.3231 Temp     =       292.8471 
-PotEng   =     -4006.3778 E_bond   =         0.8974 E_angle  =         4.9557 
-E_dihed  =         0.0618 E_impro  =         0.0000 E_vdwl   =       770.6288 
-E_coul   =     14684.5235 E_long   =    -19467.4450 Press    =       -12.6286 
-Volume   =     10670.7440 
-SHAKE stats (type/ave/delta) on step 435000
-  2 1.09011 7.3566e-07
-  4 0.945091 0
-  5 1.0001 9.34062e-06
-  6 109.47 0.000865106
----------------- Step   435000 ----- CPU =   1175.8924 (sec) ----------------
-TotEng   =     -3409.6422 KinEng   =       652.7023 Temp     =       301.3323 
-PotEng   =     -4062.3445 E_bond   =         0.5660 E_angle  =         5.4738 
-E_dihed  =         0.1030 E_impro  =         0.0000 E_vdwl   =       784.9160 
-E_coul   =     14610.7149 E_long   =    -19464.1180 Press    =       113.0003 
-Volume   =     10677.8638 
-SHAKE stats (type/ave/delta) on step 436000
-  2 1.08993 2.48648e-06
-  4 0.944936 0
-  5 0.999934 5.95521e-06
-  6 109.47 0.00055313
----------------- Step   436000 ----- CPU =   1178.6552 (sec) ----------------
-TotEng   =     -3372.8786 KinEng   =       641.8354 Temp     =       296.3153 
-PotEng   =     -4014.7141 E_bond   =         2.0492 E_angle  =         3.4245 
-E_dihed  =         0.5097 E_impro  =         0.0000 E_vdwl   =       750.4101 
-E_coul   =     14695.5619 E_long   =    -19466.6695 Press    =      -470.9076 
-Volume   =     11022.8067 
-SHAKE stats (type/ave/delta) on step 437000
-  2 1.09002 2.99729e-06
-  4 0.945015 0
-  5 1.00002 5.20105e-06
-  6 109.47 0.000510732
----------------- Step   437000 ----- CPU =   1181.2157 (sec) ----------------
-TotEng   =     -3354.8412 KinEng   =       693.3641 Temp     =       320.1045 
-PotEng   =     -4048.2054 E_bond   =         1.6495 E_angle  =         4.8827 
-E_dihed  =         1.8663 E_impro  =         0.0000 E_vdwl   =       843.2874 
-E_coul   =     14568.9322 E_long   =    -19468.8234 Press    =      1019.1185 
-Volume   =     11035.6379 
-SHAKE stats (type/ave/delta) on step 438000
-  2 1.08991 2.66563e-06
-  4 0.944922 0
-  5 0.999919 7.15845e-06
-  6 109.47 0.000668446
----------------- Step   438000 ----- CPU =   1183.7550 (sec) ----------------
-TotEng   =     -3373.3152 KinEng   =       635.7357 Temp     =       293.4993 
-PotEng   =     -4009.0510 E_bond   =         1.5388 E_angle  =         3.0041 
-E_dihed  =         0.0957 E_impro  =         0.0000 E_vdwl   =       721.1686 
-E_coul   =     14733.8436 E_long   =    -19468.7018 Press    =      -981.0972 
-Volume   =     11029.7856 
-SHAKE stats (type/ave/delta) on step 439000
-  2 1.08985 2.52233e-06
-  4 0.944872 0
-  5 0.999862 6.78158e-06
-  6 109.47 0.000789159
----------------- Step   439000 ----- CPU =   1186.3425 (sec) ----------------
-TotEng   =     -3345.4673 KinEng   =       661.5874 Temp     =       305.4342 
-PotEng   =     -4007.0547 E_bond   =         1.8064 E_angle  =         4.1545 
-E_dihed  =         0.2321 E_impro  =         0.0000 E_vdwl   =       786.9248 
-E_coul   =     14669.5788 E_long   =    -19469.7511 Press    =       805.4880 
-Volume   =     10711.9585 
-SHAKE stats (type/ave/delta) on step 440000
-  2 1.08999 4.544e-06
-  4 0.944993 0
-  5 0.999993 1.47642e-05
-  6 109.47 0.0010107
----------------- Step   440000 ----- CPU =   1188.9125 (sec) ----------------
-TotEng   =     -3310.5886 KinEng   =       663.9857 Temp     =       306.5414 
-PotEng   =     -3974.5743 E_bond   =         1.8042 E_angle  =         4.6140 
-E_dihed  =         0.5635 E_impro  =         0.0000 E_vdwl   =       733.8489 
-E_coul   =     14753.0864 E_long   =    -19468.4914 Press    =      -532.8759 
-Volume   =     11067.5186 
-SHAKE stats (type/ave/delta) on step 441000
-  2 1.09006 2.26761e-06
-  4 0.945058 0
-  5 1.00006 8.91272e-06
-  6 109.47 0.00115465
----------------- Step   441000 ----- CPU =   1191.5047 (sec) ----------------
-TotEng   =     -3384.4051 KinEng   =       635.3953 Temp     =       293.3421 
-PotEng   =     -4019.8004 E_bond   =         1.4262 E_angle  =         5.6960 
-E_dihed  =         0.2955 E_impro  =         0.0000 E_vdwl   =       799.5853 
-E_coul   =     14640.6399 E_long   =    -19467.4433 Press    =       636.6490 
-Volume   =     10832.6727 
-SHAKE stats (type/ave/delta) on step 442000
-  2 1.0899 9.11588e-07
-  4 0.944909 0
-  5 0.999904 3.63223e-06
-  6 109.47 0.000396427
----------------- Step   442000 ----- CPU =   1194.0711 (sec) ----------------
-TotEng   =     -3323.9623 KinEng   =       664.9273 Temp     =       306.9762 
-PotEng   =     -3988.8896 E_bond   =         1.6703 E_angle  =         5.1864 
-E_dihed  =         1.8878 E_impro  =         0.0000 E_vdwl   =       760.5443 
-E_coul   =     14712.0623 E_long   =    -19470.2406 Press    =      -312.5707 
-Volume   =     11177.9659 
-SHAKE stats (type/ave/delta) on step 443000
-  2 1.0899 3.01349e-07
-  4 0.94491 0
-  5 0.999906 4.75449e-06
-  6 109.47 0.000370019
----------------- Step   443000 ----- CPU =   1196.6901 (sec) ----------------
-TotEng   =     -3439.5887 KinEng   =       612.0818 Temp     =       282.5790 
-PotEng   =     -4051.6705 E_bond   =         1.4399 E_angle  =         5.8163 
-E_dihed  =         0.5051 E_impro  =         0.0000 E_vdwl   =       751.7592 
-E_coul   =     14656.1699 E_long   =    -19467.3609 Press    =      -595.6263 
-Volume   =     10861.9590 
-SHAKE stats (type/ave/delta) on step 444000
-  2 1.08994 1.23639e-06
-  4 0.944948 0
-  5 0.999946 4.8313e-06
-  6 109.47 0.0005523
----------------- Step   444000 ----- CPU =   1199.2751 (sec) ----------------
-TotEng   =     -3330.3978 KinEng   =       638.8552 Temp     =       294.9395 
-PotEng   =     -3969.2530 E_bond   =         3.9552 E_angle  =         3.0935 
-E_dihed  =         0.6125 E_impro  =         0.0000 E_vdwl   =       724.4889 
-E_coul   =     14766.0047 E_long   =    -19467.4078 Press    =      -576.2201 
-Volume   =     10717.0335 
-SHAKE stats (type/ave/delta) on step 445000
-  2 1.08996 3.02262e-06
-  4 0.944963 0
-  5 0.999961 8.7832e-06
-  6 109.47 0.000726096
----------------- Step   445000 ----- CPU =   1201.9147 (sec) ----------------
-TotEng   =     -3315.2391 KinEng   =       652.2345 Temp     =       301.1163 
-PotEng   =     -3967.4736 E_bond   =         0.9438 E_angle  =         3.8878 
-E_dihed  =         0.0703 E_impro  =         0.0000 E_vdwl   =       719.6493 
-E_coul   =     14778.5866 E_long   =    -19470.6113 Press    =      -870.1699 
-Volume   =     11061.3843 
-SHAKE stats (type/ave/delta) on step 446000
-  2 1.09008 2.99724e-06
-  4 0.945073 0
-  5 1.00008 1.22925e-05
-  6 109.47 0.000895912
----------------- Step   446000 ----- CPU =   1204.4231 (sec) ----------------
-TotEng   =     -3408.9747 KinEng   =       634.6900 Temp     =       293.0165 
-PotEng   =     -4043.6647 E_bond   =         1.7994 E_angle  =         2.6226 
-E_dihed  =         0.2130 E_impro  =         0.0000 E_vdwl   =       766.4188 
-E_coul   =     14654.1358 E_long   =    -19468.8544 Press    =      -288.3443 
-Volume   =     11164.5667 
-SHAKE stats (type/ave/delta) on step 447000
-  2 1.09006 1.19703e-06
-  4 0.945054 0
-  5 1.00006 6.68032e-06
-  6 109.47 0.000698104
----------------- Step   447000 ----- CPU =   1206.9320 (sec) ----------------
-TotEng   =     -3420.4664 KinEng   =       609.5668 Temp     =       281.4179 
-PotEng   =     -4030.0333 E_bond   =         1.6178 E_angle  =         3.3250 
-E_dihed  =         0.1643 E_impro  =         0.0000 E_vdwl   =       793.0920 
-E_coul   =     14638.6161 E_long   =    -19466.8484 Press    =      -204.7980 
-Volume   =     11201.4858 
-SHAKE stats (type/ave/delta) on step 448000
-  2 1.08996 8.99613e-07
-  4 0.944962 0
-  5 0.99996 5.82134e-06
-  6 109.47 0.000431786
----------------- Step   448000 ----- CPU =   1209.4803 (sec) ----------------
-TotEng   =     -3338.8331 KinEng   =       671.0701 Temp     =       309.8121 
-PotEng   =     -4009.9031 E_bond   =         0.1359 E_angle  =         2.4039 
-E_dihed  =         1.2107 E_impro  =         0.0000 E_vdwl   =       780.0115 
-E_coul   =     14673.6392 E_long   =    -19467.3043 Press    =       356.1278 
-Volume   =     10908.0739 
-SHAKE stats (type/ave/delta) on step 449000
-  2 1.08986 2.13761e-07
-  4 0.944881 2.66454e-15
-  5 0.999875 5.67006e-06
-  6 109.47 0.000395408
----------------- Step   449000 ----- CPU =   1212.0095 (sec) ----------------
-TotEng   =     -3421.9590 KinEng   =       615.7887 Temp     =       284.2904 
-PotEng   =     -4037.7477 E_bond   =         0.8332 E_angle  =         3.5458 
-E_dihed  =         0.3097 E_impro  =         0.0000 E_vdwl   =       766.2296 
-E_coul   =     14659.6954 E_long   =    -19468.3616 Press    =      -397.5488 
-Volume   =     10802.0569 
-SHAKE stats (type/ave/delta) on step 450000
-  2 1.08992 7.29499e-07
-  4 0.944932 0
-  5 0.999928 5.04619e-06
-  6 109.47 0.000428145
----------------- Step   450000 ----- CPU =   1214.8477 (sec) ----------------
-TotEng   =     -3345.1680 KinEng   =       655.6015 Temp     =       302.6707 
-PotEng   =     -4000.7694 E_bond   =         0.6693 E_angle  =         3.9286 
-E_dihed  =         0.2035 E_impro  =         0.0000 E_vdwl   =       805.7874 
-E_coul   =     14657.2399 E_long   =    -19468.5982 Press    =      1520.2477 
-Volume   =     10543.6148 
-SHAKE stats (type/ave/delta) on step 451000
-  2 1.08998 1.23885e-07
-  4 0.944983 0
-  5 0.999982 3.9996e-06
-  6 109.47 0.000346938
----------------- Step   451000 ----- CPU =   1217.5173 (sec) ----------------
-TotEng   =     -3347.1018 KinEng   =       621.3187 Temp     =       286.8434 
-PotEng   =     -3968.4205 E_bond   =         0.4903 E_angle  =         3.9434 
-E_dihed  =         0.5783 E_impro  =         0.0000 E_vdwl   =       741.9620 
-E_coul   =     14748.1301 E_long   =    -19463.5246 Press    =      -751.6611 
-Volume   =     11178.3681 
-SHAKE stats (type/ave/delta) on step 452000
-  2 1.09005 2.93597e-06
-  4 0.945045 6.66134e-16
-  5 1.00005 6.27392e-06
-  6 109.47 0.000798205
----------------- Step   452000 ----- CPU =   1220.1499 (sec) ----------------
-TotEng   =     -3293.8863 KinEng   =       655.0957 Temp     =       302.4372 
-PotEng   =     -3948.9820 E_bond   =         1.4989 E_angle  =         3.4881 
-E_dihed  =         1.4455 E_impro  =         0.0000 E_vdwl   =       786.9720 
-E_coul   =     14720.6065 E_long   =    -19462.9929 Press    =       558.9432 
-Volume   =     11079.7720 
-SHAKE stats (type/ave/delta) on step 453000
-  2 1.08999 9.1779e-07
-  4 0.944991 1.11022e-15
-  5 0.999992 6.18295e-06
-  6 109.47 0.000444998
----------------- Step   453000 ----- CPU =   1222.7825 (sec) ----------------
-TotEng   =     -3360.6769 KinEng   =       658.3429 Temp     =       303.9363 
-PotEng   =     -4019.0198 E_bond   =         0.1573 E_angle  =         7.1020 
-E_dihed  =         0.4396 E_impro  =         0.0000 E_vdwl   =       799.5422 
-E_coul   =     14642.8631 E_long   =    -19469.1240 Press    =       586.6360 
-Volume   =     10831.7772 
-SHAKE stats (type/ave/delta) on step 454000
-  2 1.09001 3.7514e-06
-  4 0.945011 0
-  5 1.00001 4.4186e-06
-  6 109.47 0.000516405
----------------- Step   454000 ----- CPU =   1225.4476 (sec) ----------------
-TotEng   =     -3370.6874 KinEng   =       647.5605 Temp     =       298.9584 
-PotEng   =     -4018.2479 E_bond   =         0.8583 E_angle  =         2.6025 
-E_dihed  =         0.4948 E_impro  =         0.0000 E_vdwl   =       765.4836 
-E_coul   =     14679.8602 E_long   =    -19467.5473 Press    =      -124.7778 
-Volume   =     10825.4362 
-SHAKE stats (type/ave/delta) on step 455000
-  2 1.09 2.06709e-06
-  4 0.945 1.55431e-15
-  5 1 6.99437e-06
-  6 109.47 0.000767804
----------------- Step   455000 ----- CPU =   1228.1374 (sec) ----------------
-TotEng   =     -3340.2564 KinEng   =       638.8229 Temp     =       294.9246 
-PotEng   =     -3979.0794 E_bond   =         0.5014 E_angle  =         5.7367 
-E_dihed  =         0.5053 E_impro  =         0.0000 E_vdwl   =       767.3838 
-E_coul   =     14713.4359 E_long   =    -19466.6424 Press    =        70.3053 
-Volume   =     11080.0234 
-SHAKE stats (type/ave/delta) on step 456000
-  2 1.08995 1.59482e-06
-  4 0.944958 0
-  5 0.999956 7.22158e-06
-  6 109.47 0.000639708
----------------- Step   456000 ----- CPU =   1230.7838 (sec) ----------------
-TotEng   =     -3322.2912 KinEng   =       656.8700 Temp     =       303.2563 
-PotEng   =     -3979.1612 E_bond   =         0.0809 E_angle  =         6.2984 
-E_dihed  =         1.0438 E_impro  =         0.0000 E_vdwl   =       731.0592 
-E_coul   =     14748.1198 E_long   =    -19465.7633 Press    =      -912.8845 
-Volume   =     11194.8110 
-SHAKE stats (type/ave/delta) on step 457000
-  2 1.08991 3.27979e-07
-  4 0.944923 0
-  5 0.999919 4.355e-06
-  6 109.47 0.000406848
----------------- Step   457000 ----- CPU =   1233.4526 (sec) ----------------
-TotEng   =     -3334.0917 KinEng   =       644.9017 Temp     =       297.7309 
-PotEng   =     -3978.9934 E_bond   =         0.5806 E_angle  =         6.8471 
-E_dihed  =         1.0941 E_impro  =         0.0000 E_vdwl   =       743.4524 
-E_coul   =     14737.0807 E_long   =    -19468.0484 Press    =      -628.8360 
-Volume   =     11162.6563 
-SHAKE stats (type/ave/delta) on step 458000
-  2 1.09001 1.54861e-06
-  4 0.94501 0
-  5 1.00001 3.83402e-06
-  6 109.47 0.000378019
----------------- Step   458000 ----- CPU =   1236.0681 (sec) ----------------
-TotEng   =     -3375.0137 KinEng   =       640.3970 Temp     =       295.6513 
-PotEng   =     -4015.4107 E_bond   =         0.2652 E_angle  =         5.6324 
-E_dihed  =         0.4994 E_impro  =         0.0000 E_vdwl   =       831.4706 
-E_coul   =     14613.8644 E_long   =    -19467.1426 Press    =       993.2600 
-Volume   =     11028.8514 
-SHAKE stats (type/ave/delta) on step 459000
-  2 1.09001 3.84457e-07
-  4 0.945013 0
-  5 1.00001 4.35378e-06
-  6 109.47 0.000454379
----------------- Step   459000 ----- CPU =   1238.6848 (sec) ----------------
-TotEng   =     -3414.4579 KinEng   =       639.6043 Temp     =       295.2853 
-PotEng   =     -4054.0621 E_bond   =         0.3406 E_angle  =         3.3302 
-E_dihed  =         1.3583 E_impro  =         0.0000 E_vdwl   =       801.2787 
-E_coul   =     14610.2999 E_long   =    -19470.6699 Press    =       428.7730 
-Volume   =     10781.8768 
-SHAKE stats (type/ave/delta) on step 460000
-  2 1.08998 1.52662e-06
-  4 0.944987 0
-  5 0.999987 1.00966e-05
-  6 109.47 0.000616873
----------------- Step   460000 ----- CPU =   1241.3320 (sec) ----------------
-TotEng   =     -3305.5132 KinEng   =       650.2126 Temp     =       300.1828 
-PotEng   =     -3955.7257 E_bond   =         1.8850 E_angle  =         4.8529 
-E_dihed  =         0.3186 E_impro  =         0.0000 E_vdwl   =       801.3220 
-E_coul   =     14702.2570 E_long   =    -19466.3613 Press    =       838.7476 
-Volume   =     10985.2881 
-SHAKE stats (type/ave/delta) on step 461000
-  2 1.08996 2.87511e-06
-  4 0.944968 0
-  5 0.999967 8.58862e-06
-  6 109.47 0.000791753
----------------- Step   461000 ----- CPU =   1243.9824 (sec) ----------------
-TotEng   =     -3346.8680 KinEng   =       636.5991 Temp     =       293.8979 
-PotEng   =     -3983.4671 E_bond   =         0.8957 E_angle  =         4.6776 
-E_dihed  =         0.6231 E_impro  =         0.0000 E_vdwl   =       721.3599 
-E_coul   =     14759.0363 E_long   =    -19470.0598 Press    =     -1045.5545 
-Volume   =     11000.6160 
-SHAKE stats (type/ave/delta) on step 462000
-  2 1.09002 2.12777e-07
-  4 0.94502 0
-  5 1.00002 4.28993e-06
-  6 109.47 0.000418122
----------------- Step   462000 ----- CPU =   1246.6422 (sec) ----------------
-TotEng   =     -3359.1795 KinEng   =       632.2173 Temp     =       291.8749 
-PotEng   =     -3991.3968 E_bond   =         0.2140 E_angle  =         3.7194 
-E_dihed  =         1.0402 E_impro  =         0.0000 E_vdwl   =       771.4396 
-E_coul   =     14698.4438 E_long   =    -19466.2539 Press    =       160.4773 
-Volume   =     10975.4928 
-SHAKE stats (type/ave/delta) on step 463000
-  2 1.0901 1.09773e-06
-  4 0.945088 0
-  5 1.00009 6.36878e-06
-  6 109.47 0.000572807
----------------- Step   463000 ----- CPU =   1249.6638 (sec) ----------------
-TotEng   =     -3372.7184 KinEng   =       612.9934 Temp     =       282.9999 
-PotEng   =     -3985.7117 E_bond   =         0.0530 E_angle  =         5.3491 
-E_dihed  =         0.2455 E_impro  =         0.0000 E_vdwl   =       749.0976 
-E_coul   =     14726.8905 E_long   =    -19467.3474 Press    =      -568.3287 
-Volume   =     11221.9343 
-SHAKE stats (type/ave/delta) on step 464000
-  2 1.09001 2.41183e-06
-  4 0.945014 0
-  5 1.00001 8.70219e-06
-  6 109.47 0.000779894
----------------- Step   464000 ----- CPU =   1252.4009 (sec) ----------------
-TotEng   =     -3352.4129 KinEng   =       662.6910 Temp     =       305.9437 
-PotEng   =     -4015.1038 E_bond   =         0.3505 E_angle  =         4.7078 
-E_dihed  =         0.1985 E_impro  =         0.0000 E_vdwl   =       777.4651 
-E_coul   =     14665.6409 E_long   =    -19463.4667 Press    =       224.4900 
-Volume   =     10970.8999 
-SHAKE stats (type/ave/delta) on step 465000
-  2 1.0901 1.08235e-06
-  4 0.945084 0
-  5 1.00009 6.21445e-06
-  6 109.47 0.000493818
----------------- Step   465000 ----- CPU =   1255.2326 (sec) ----------------
-TotEng   =     -3378.2933 KinEng   =       649.4761 Temp     =       299.8428 
-PotEng   =     -4027.7694 E_bond   =         0.6832 E_angle  =         1.5745 
-E_dihed  =         0.3677 E_impro  =         0.0000 E_vdwl   =       763.5389 
-E_coul   =     14675.0328 E_long   =    -19468.9666 Press    =        48.3177 
-Volume   =     10853.3379 
-SHAKE stats (type/ave/delta) on step 466000
-  2 1.08988 2.17128e-06
-  4 0.9449 0
-  5 0.999895 5.87831e-06
-  6 109.47 0.000650432
----------------- Step   466000 ----- CPU =   1258.0482 (sec) ----------------
-TotEng   =     -3377.4966 KinEng   =       653.3921 Temp     =       301.6507 
-PotEng   =     -4030.8888 E_bond   =         0.0390 E_angle  =         5.3458 
-E_dihed  =         1.6962 E_impro  =         0.0000 E_vdwl   =       791.1787 
-E_coul   =     14637.6834 E_long   =    -19466.8318 Press    =       922.7651 
-Volume   =     10492.0647 
-SHAKE stats (type/ave/delta) on step 467000
-  2 1.09007 2.25406e-07
-  4 0.945064 0
-  5 1.00007 4.21822e-06
-  6 109.47 0.000372805
----------------- Step   467000 ----- CPU =   1260.8570 (sec) ----------------
-TotEng   =     -3383.0840 KinEng   =       644.9923 Temp     =       297.7728 
-PotEng   =     -4028.0763 E_bond   =         1.0490 E_angle  =         2.5025 
-E_dihed  =         2.0767 E_impro  =         0.0000 E_vdwl   =       699.1517 
-E_coul   =     14736.0568 E_long   =    -19468.9130 Press    =     -1439.1008 
-Volume   =     10793.5064 
-SHAKE stats (type/ave/delta) on step 468000
-  2 1.09002 1.10058e-06
-  4 0.945022 0
-  5 1.00002 6.19963e-06
-  6 109.47 0.000791669
----------------- Step   468000 ----- CPU =   1263.7230 (sec) ----------------
-TotEng   =     -3393.5777 KinEng   =       614.8442 Temp     =       283.8544 
-PotEng   =     -4008.4219 E_bond   =         0.8910 E_angle  =         4.4620 
-E_dihed  =         0.0304 E_impro  =         0.0000 E_vdwl   =       792.9610 
-E_coul   =     14659.1699 E_long   =    -19465.9362 Press    =       542.9014 
-Volume   =     10944.5469 
-SHAKE stats (type/ave/delta) on step 469000
-  2 1.09002 6.62383e-07
-  4 0.945014 0
-  5 1.00002 5.33693e-06
-  6 109.47 0.000463904
----------------- Step   469000 ----- CPU =   1266.4952 (sec) ----------------
-TotEng   =     -3364.8393 KinEng   =       642.7696 Temp     =       296.7466 
-PotEng   =     -4007.6088 E_bond   =         2.1943 E_angle  =         3.2014 
-E_dihed  =         0.2136 E_impro  =         0.0000 E_vdwl   =       780.0427 
-E_coul   =     14674.1003 E_long   =    -19467.3611 Press    =        25.9530 
-Volume   =     11116.6341 
-SHAKE stats (type/ave/delta) on step 470000
-  2 1.09014 6.87679e-07
-  4 0.945121 0
-  5 1.00013 5.3371e-06
-  6 109.47 0.000501379
----------------- Step   470000 ----- CPU =   1269.3149 (sec) ----------------
-TotEng   =     -3296.8045 KinEng   =       692.5568 Temp     =       319.7318 
-PotEng   =     -3989.3614 E_bond   =         2.2655 E_angle  =         6.8212 
-E_dihed  =         0.2935 E_impro  =         0.0000 E_vdwl   =       727.0677 
-E_coul   =     14740.4421 E_long   =    -19466.2513 Press    =      -906.3629 
-Volume   =     10913.6972 
-SHAKE stats (type/ave/delta) on step 471000
-  2 1.09017 3.87841e-07
-  4 0.945143 0
-  5 1.00015 3.99946e-06
-  6 109.47 0.00035536
----------------- Step   471000 ----- CPU =   1272.1836 (sec) ----------------
-TotEng   =     -3354.5095 KinEng   =       671.6471 Temp     =       310.0785 
-PotEng   =     -4026.1566 E_bond   =         0.0551 E_angle  =         3.8819 
-E_dihed  =         0.2896 E_impro  =         0.0000 E_vdwl   =       778.0326 
-E_coul   =     14660.1459 E_long   =    -19468.5616 Press    =       446.9443 
-Volume   =     10618.2484 
-SHAKE stats (type/ave/delta) on step 472000
-  2 1.09004 1.3656e-06
-  4 0.945034 0
-  5 1.00004 6.78843e-06
-  6 109.47 0.000632264
----------------- Step   472000 ----- CPU =   1275.0313 (sec) ----------------
-TotEng   =     -3360.5815 KinEng   =       648.6035 Temp     =       299.4399 
-PotEng   =     -4009.1850 E_bond   =         0.3710 E_angle  =         4.6000 
-E_dihed  =         0.4691 E_impro  =         0.0000 E_vdwl   =       731.4705 
-E_coul   =     14720.7217 E_long   =    -19466.8173 Press    =      -472.5935 
-Volume   =     10809.3410 
-SHAKE stats (type/ave/delta) on step 473000
-  2 1.09014 2.77885e-06
-  4 0.945121 0
-  5 1.00013 7.95276e-06
-  6 109.47 0.000704654
----------------- Step   473000 ----- CPU =   1277.8597 (sec) ----------------
-TotEng   =     -3398.1276 KinEng   =       636.0882 Temp     =       293.6620 
-PotEng   =     -4034.2159 E_bond   =         0.0592 E_angle  =         5.8897 
-E_dihed  =         1.3305 E_impro  =         0.0000 E_vdwl   =       768.5121 
-E_coul   =     14656.3889 E_long   =    -19466.3963 Press    =      -183.6109 
-Volume   =     10822.7810 
-SHAKE stats (type/ave/delta) on step 474000
-  2 1.08995 2.87712e-07
-  4 0.944956 1.66533e-15
-  5 0.999954 4.75886e-06
-  6 109.47 0.000410867
----------------- Step   474000 ----- CPU =   1280.4737 (sec) ----------------
-TotEng   =     -3317.9731 KinEng   =       658.9441 Temp     =       304.2139 
-PotEng   =     -3976.9171 E_bond   =         0.4656 E_angle  =         4.4910 
-E_dihed  =         1.3499 E_impro  =         0.0000 E_vdwl   =       757.9884 
-E_coul   =     14724.3655 E_long   =    -19465.5775 Press    =      -224.3660 
-Volume   =     11074.1895 
-SHAKE stats (type/ave/delta) on step 475000
-  2 1.08992 2.57742e-06
-  4 0.944935 0
-  5 0.999931 7.54501e-06
-  6 109.47 0.000873307
----------------- Step   475000 ----- CPU =   1283.0517 (sec) ----------------
-TotEng   =     -3352.6069 KinEng   =       636.6397 Temp     =       293.9166 
-PotEng   =     -3989.2466 E_bond   =         1.9348 E_angle  =         7.0623 
-E_dihed  =         0.7912 E_impro  =         0.0000 E_vdwl   =       728.9420 
-E_coul   =     14739.0873 E_long   =    -19467.0643 Press    =      -784.6717 
-Volume   =     10952.8915 
-SHAKE stats (type/ave/delta) on step 476000
-  2 1.09001 1.38208e-06
-  4 0.945012 6.66134e-16
-  5 1.00001 4.23192e-06
-  6 109.47 0.000377121
----------------- Step   476000 ----- CPU =   1285.6772 (sec) ----------------
-TotEng   =     -3437.1038 KinEng   =       630.7160 Temp     =       291.1818 
-PotEng   =     -4067.8198 E_bond   =         0.6723 E_angle  =         6.3923 
-E_dihed  =         0.2963 E_impro  =         0.0000 E_vdwl   =       839.6058 
-E_coul   =     14553.0279 E_long   =    -19467.8144 Press    =       911.6495 
-Volume   =     10902.7062 
-SHAKE stats (type/ave/delta) on step 477000
-  2 1.09007 3.36681e-06
-  4 0.945061 0
-  5 1.00007 9.5262e-06
-  6 109.47 0.000870316
----------------- Step   477000 ----- CPU =   1288.2625 (sec) ----------------
-TotEng   =     -3343.6273 KinEng   =       662.1093 Temp     =       305.6752 
-PotEng   =     -4005.7366 E_bond   =         1.0965 E_angle  =         9.1189 
-E_dihed  =         0.5688 E_impro  =         0.0000 E_vdwl   =       895.7729 
-E_coul   =     14555.2463 E_long   =    -19467.5402 Press    =      2917.8633 
-Volume   =     10616.6332 
-SHAKE stats (type/ave/delta) on step 478000
-  2 1.08999 1.0963e-06
-  4 0.944991 0
-  5 0.999992 5.68222e-06
-  6 109.47 0.000449156
----------------- Step   478000 ----- CPU =   1290.9283 (sec) ----------------
-TotEng   =     -3287.7864 KinEng   =       682.3232 Temp     =       315.0073 
-PotEng   =     -3970.1096 E_bond   =         0.1875 E_angle  =        10.9549 
-E_dihed  =         0.4619 E_impro  =         0.0000 E_vdwl   =       694.5695 
-E_coul   =     14790.4859 E_long   =    -19466.7693 Press    =     -1621.2723 
-Volume   =     11241.0847 
-SHAKE stats (type/ave/delta) on step 479000
-  2 1.08996 7.53261e-07
-  4 0.944966 0
-  5 0.999965 4.72724e-06
-  6 109.47 0.000477466
----------------- Step   479000 ----- CPU =   1293.5446 (sec) ----------------
-TotEng   =     -3356.8676 KinEng   =       652.7503 Temp     =       301.3544 
-PotEng   =     -4009.6180 E_bond   =         0.8709 E_angle  =         5.3351 
-E_dihed  =         1.1422 E_impro  =         0.0000 E_vdwl   =       765.9653 
-E_coul   =     14684.9581 E_long   =    -19467.8896 Press    =       169.0484 
-Volume   =     10977.2599 
-SHAKE stats (type/ave/delta) on step 480000
-  2 1.08993 1.10879e-05
-  4 0.944937 0
-  5 0.999935 9.45567e-06
-  6 109.47 0.000776292
----------------- Step   480000 ----- CPU =   1296.1357 (sec) ----------------
-TotEng   =     -3362.3691 KinEng   =       649.9252 Temp     =       300.0501 
-PotEng   =     -4012.2943 E_bond   =         0.0533 E_angle  =         8.0225 
-E_dihed  =         0.3254 E_impro  =         0.0000 E_vdwl   =       790.3673 
-E_coul   =     14655.6262 E_long   =    -19466.6890 Press    =       378.6665 
-Volume   =     10932.5670 
-SHAKE stats (type/ave/delta) on step 481000
-  2 1.09003 5.30896e-07
-  4 0.945025 0
-  5 1.00003 3.89466e-06
-  6 109.47 0.000400751
----------------- Step   481000 ----- CPU =   1298.7135 (sec) ----------------
-TotEng   =     -3406.5408 KinEng   =       636.9290 Temp     =       294.0502 
-PotEng   =     -4043.4698 E_bond   =         0.2278 E_angle  =         5.9197 
-E_dihed  =         1.0196 E_impro  =         0.0000 E_vdwl   =       761.2233 
-E_coul   =     14656.0329 E_long   =    -19467.8931 Press    =      -627.3314 
-Volume   =     10895.6982 
-SHAKE stats (type/ave/delta) on step 482000
-  2 1.09 2.30189e-07
-  4 0.945003 0
-  5 1 4.40949e-06
-  6 109.47 0.00039626
----------------- Step   482000 ----- CPU =   1301.3342 (sec) ----------------
-TotEng   =     -3328.2765 KinEng   =       663.1841 Temp     =       306.1714 
-PotEng   =     -3991.4606 E_bond   =         0.5038 E_angle  =         6.4889 
-E_dihed  =         1.5250 E_impro  =         0.0000 E_vdwl   =       810.5681 
-E_coul   =     14657.5608 E_long   =    -19468.1072 Press    =      1001.5778 
-Volume   =     10846.9119 
-SHAKE stats (type/ave/delta) on step 483000
-  2 1.09 1.65104e-06
-  4 0.945003 0
-  5 1 7.13623e-06
-  6 109.47 0.000795704
----------------- Step   483000 ----- CPU =   1303.9048 (sec) ----------------
-TotEng   =     -3358.3631 KinEng   =       663.2735 Temp     =       306.2127 
-PotEng   =     -4021.6366 E_bond   =         0.3285 E_angle  =         7.3496 
-E_dihed  =         0.7963 E_impro  =         0.0000 E_vdwl   =       771.2280 
-E_coul   =     14668.5867 E_long   =    -19469.9257 Press    =      -249.7850 
-Volume   =     10943.6187 
-SHAKE stats (type/ave/delta) on step 484000
-  2 1.09011 2.07297e-06
-  4 0.945099 0
-  5 1.00011 5.83592e-06
-  6 109.47 0.000446327
----------------- Step   484000 ----- CPU =   1306.4499 (sec) ----------------
-TotEng   =     -3415.2574 KinEng   =       657.6067 Temp     =       303.5964 
-PotEng   =     -4072.8641 E_bond   =         1.2613 E_angle  =         5.8607 
-E_dihed  =         1.0205 E_impro  =         0.0000 E_vdwl   =       836.3788 
-E_coul   =     14551.5167 E_long   =    -19468.9020 Press    =       822.6496 
-Volume   =     10965.1890 
-SHAKE stats (type/ave/delta) on step 485000
-  2 1.08989 2.41604e-06
-  4 0.94491 0
-  5 0.999904 6.08119e-06
-  6 109.47 0.000641156
----------------- Step   485000 ----- CPU =   1309.0316 (sec) ----------------
-TotEng   =     -3299.6454 KinEng   =       661.3803 Temp     =       305.3386 
-PotEng   =     -3961.0257 E_bond   =         0.5000 E_angle  =         4.3762 
-E_dihed  =         0.3947 E_impro  =         0.0000 E_vdwl   =       766.3602 
-E_coul   =     14733.9368 E_long   =    -19466.5936 Press    =      -101.7526 
-Volume   =     11157.4083 
-SHAKE stats (type/ave/delta) on step 486000
-  2 1.08985 2.81085e-07
-  4 0.944872 0
-  5 0.999866 4.28759e-06
-  6 109.47 0.000356112
----------------- Step   486000 ----- CPU =   1311.6477 (sec) ----------------
-TotEng   =     -3328.2517 KinEng   =       650.2640 Temp     =       300.2066 
-PotEng   =     -3978.5157 E_bond   =         0.0009 E_angle  =         5.2911 
-E_dihed  =         0.6022 E_impro  =         0.0000 E_vdwl   =       812.1149 
-E_coul   =     14671.0535 E_long   =    -19467.5783 Press    =      1206.6929 
-Volume   =     10858.9518 
-SHAKE stats (type/ave/delta) on step 487000
-  2 1.08993 8.95983e-07
-  4 0.944939 0
-  5 0.999936 3.99423e-06
-  6 109.47 0.000366417
----------------- Step   487000 ----- CPU =   1314.4685 (sec) ----------------
-TotEng   =     -3303.4974 KinEng   =       666.6719 Temp     =       307.7816 
-PotEng   =     -3970.1693 E_bond   =         0.4258 E_angle  =         7.4373 
-E_dihed  =         1.5720 E_impro  =         0.0000 E_vdwl   =       821.8159 
-E_coul   =     14666.0049 E_long   =    -19467.4253 Press    =      1252.1819 
-Volume   =     11066.1125 
-SHAKE stats (type/ave/delta) on step 488000
-  2 1.08991 3.5569e-06
-  4 0.94492 0
-  5 0.999917 5.72918e-06
-  6 109.47 0.000716199
----------------- Step   488000 ----- CPU =   1317.2156 (sec) ----------------
-TotEng   =     -3399.0349 KinEng   =       610.4586 Temp     =       281.8296 
-PotEng   =     -4009.4935 E_bond   =         0.6457 E_angle  =         8.7645 
-E_dihed  =         1.2898 E_impro  =         0.0000 E_vdwl   =       805.2802 
-E_coul   =     14643.4437 E_long   =    -19468.9174 Press    =       287.0118 
-Volume   =     11032.1757 
-SHAKE stats (type/ave/delta) on step 489000
-  2 1.09006 4.74145e-07
-  4 0.94505 0
-  5 1.00005 4.64767e-06
-  6 109.47 0.000379773
----------------- Step   489000 ----- CPU =   1320.0311 (sec) ----------------
-TotEng   =     -3351.9188 KinEng   =       672.2737 Temp     =       310.3678 
-PotEng   =     -4024.1925 E_bond   =         0.3619 E_angle  =         5.9551 
-E_dihed  =         0.2385 E_impro  =         0.0000 E_vdwl   =       783.8059 
-E_coul   =     14650.6481 E_long   =    -19465.2021 Press    =       522.2406 
-Volume   =     10741.9230 
-SHAKE stats (type/ave/delta) on step 490000
-  2 1.09005 4.01635e-06
-  4 0.945043 0
-  5 1.00005 6.82212e-06
-  6 109.47 0.000616457
----------------- Step   490000 ----- CPU =   1322.7725 (sec) ----------------
-TotEng   =     -3333.2386 KinEng   =       676.1339 Temp     =       312.1499 
-PotEng   =     -4009.3725 E_bond   =         0.9566 E_angle  =         7.0540 
-E_dihed  =         1.1702 E_impro  =         0.0000 E_vdwl   =       794.3384 
-E_coul   =     14657.2045 E_long   =    -19470.0962 Press    =       381.8691 
-Volume   =     10969.9841 
-SHAKE stats (type/ave/delta) on step 491000
-  2 1.09006 2.24938e-07
-  4 0.945055 0
-  5 1.00006 5.81242e-06
-  6 109.47 0.000634616
----------------- Step   491000 ----- CPU =   1325.5058 (sec) ----------------
-TotEng   =     -3402.6360 KinEng   =       628.0644 Temp     =       289.9577 
-PotEng   =     -4030.7005 E_bond   =         0.1170 E_angle  =         8.0709 
-E_dihed  =         0.3513 E_impro  =         0.0000 E_vdwl   =       790.4669 
-E_coul   =     14638.8602 E_long   =    -19468.5668 Press    =       317.4831 
-Volume   =     10918.9032 
-SHAKE stats (type/ave/delta) on step 492000
-  2 1.09008 5.94327e-06
-  4 0.945073 0
-  5 1.00008 9.86988e-06
-  6 109.47 0.000839516
----------------- Step   492000 ----- CPU =   1328.2147 (sec) ----------------
-TotEng   =     -3348.4831 KinEng   =       649.7102 Temp     =       299.9509 
-PotEng   =     -3998.1932 E_bond   =         0.5851 E_angle  =         8.1569 
-E_dihed  =         1.6250 E_impro  =         0.0000 E_vdwl   =       769.1682 
-E_coul   =     14689.5144 E_long   =    -19467.2429 Press    =       334.5475 
-Volume   =     10704.1742 
-SHAKE stats (type/ave/delta) on step 493000
-  2 1.09 3.65294e-06
-  4 0.944997 0
-  5 0.999998 1.29867e-05
-  6 109.47 0.00106877
----------------- Step   493000 ----- CPU =   1330.9196 (sec) ----------------
-TotEng   =     -3395.2685 KinEng   =       640.6747 Temp     =       295.7795 
-PotEng   =     -4035.9432 E_bond   =         0.1570 E_angle  =         6.5839 
-E_dihed  =         0.5507 E_impro  =         0.0000 E_vdwl   =       752.9747 
-E_coul   =     14673.6670 E_long   =    -19469.8764 Press    =      -726.4643 
-Volume   =     10938.1999 
-SHAKE stats (type/ave/delta) on step 494000
-  2 1.08991 1.31556e-05
-  4 0.944924 0
-  5 0.999918 9.33406e-06
-  6 109.47 0.000877392
----------------- Step   494000 ----- CPU =   1333.6591 (sec) ----------------
-TotEng   =     -3365.9718 KinEng   =       639.6167 Temp     =       295.2910 
-PotEng   =     -4005.5885 E_bond   =         1.4420 E_angle  =         5.8077 
-E_dihed  =         1.7430 E_impro  =         0.0000 E_vdwl   =       759.0194 
-E_coul   =     14690.2773 E_long   =    -19463.8779 Press    =      -442.5672 
-Volume   =     11060.5666 
-SHAKE stats (type/ave/delta) on step 495000
-  2 1.08994 1.16998e-06
-  4 0.944952 0
-  5 0.99995 7.37022e-06
-  6 109.47 0.000571396
----------------- Step   495000 ----- CPU =   1336.3984 (sec) ----------------
-TotEng   =     -3335.0892 KinEng   =       677.0327 Temp     =       312.5648 
-PotEng   =     -4012.1219 E_bond   =         3.1718 E_angle  =         7.6625 
-E_dihed  =         0.2930 E_impro  =         0.0000 E_vdwl   =       852.2374 
-E_coul   =     14594.5814 E_long   =    -19470.0678 Press    =      1735.0266 
-Volume   =     10708.3651 
-SHAKE stats (type/ave/delta) on step 496000
-  2 1.08997 1.63468e-06
-  4 0.94497 0
-  5 0.99997 8.5352e-06
-  6 109.47 0.000732409
----------------- Step   496000 ----- CPU =   1339.0835 (sec) ----------------
-TotEng   =     -3315.5874 KinEng   =       684.0168 Temp     =       315.7891 
-PotEng   =     -3999.6042 E_bond   =         1.2805 E_angle  =         6.2996 
-E_dihed  =         2.1640 E_impro  =         0.0000 E_vdwl   =       782.2912 
-E_coul   =     14677.4740 E_long   =    -19469.1136 Press    =       954.1167 
-Volume   =     10722.6780 
-SHAKE stats (type/ave/delta) on step 497000
-  2 1.08998 9.8098e-07
-  4 0.944977 0
-  5 0.999978 6.39855e-06
-  6 109.47 0.000613386
----------------- Step   497000 ----- CPU =   1341.7736 (sec) ----------------
-TotEng   =     -3308.4699 KinEng   =       674.6713 Temp     =       311.4747 
-PotEng   =     -3983.1413 E_bond   =         0.6520 E_angle  =         4.2565 
-E_dihed  =         0.4553 E_impro  =         0.0000 E_vdwl   =       745.9303 
-E_coul   =     14736.6469 E_long   =    -19471.0822 Press    =        38.3195 
-Volume   =     10828.4373 
-SHAKE stats (type/ave/delta) on step 498000
-  2 1.08997 4.41143e-07
-  4 0.944973 0
-  5 0.999972 4.93963e-06
-  6 109.47 0.000386632
----------------- Step   498000 ----- CPU =   1344.6330 (sec) ----------------
-TotEng   =     -3394.7912 KinEng   =       629.6455 Temp     =       290.6877 
-PotEng   =     -4024.4367 E_bond   =         1.1545 E_angle  =         8.1298 
-E_dihed  =         1.1057 E_impro  =         0.0000 E_vdwl   =       816.2350 
-E_coul   =     14614.6815 E_long   =    -19465.7433 Press    =       613.6710 
-Volume   =     10945.8587 
-SHAKE stats (type/ave/delta) on step 499000
-  2 1.09002 2.20651e-07
-  4 0.945014 0
-  5 1.00002 4.40852e-06
-  6 109.47 0.00037939
----------------- Step   499000 ----- CPU =   1347.2388 (sec) ----------------
-TotEng   =     -3411.3922 KinEng   =       652.3167 Temp     =       301.1542 
-PotEng   =     -4063.7089 E_bond   =         0.7696 E_angle  =         8.2586 
-E_dihed  =         0.4352 E_impro  =         0.0000 E_vdwl   =       744.5267 
-E_coul   =     14650.5006 E_long   =    -19468.1994 Press    =     -1217.7466 
-Volume   =     11035.6920 
-SHAKE stats (type/ave/delta) on step 500000
-  2 1.08996 8.00553e-06
-  4 0.944962 0
-  5 0.999961 8.97479e-06
-  6 109.47 0.00112418
----------------- Step   500000 ----- CPU =   1349.8561 (sec) ----------------
-TotEng   =     -3327.7593 KinEng   =       651.3332 Temp     =       300.7002 
-PotEng   =     -3979.0925 E_bond   =         0.7296 E_angle  =         6.6801 
-E_dihed  =         0.4886 E_impro  =         0.0000 E_vdwl   =       731.9529 
-E_coul   =     14748.7008 E_long   =    -19467.6445 Press    =      -719.7057 
-Volume   =     11038.5394 
-Loop time of 1349.86 on 8 procs for 500000 steps with 1090 atoms
-
-Pair  time (%) = 679.473 (50.3367)
-Bond  time (%) = 1.86707 (0.138316)
-Kspce time (%) = 261.02 (19.3369)
-Neigh time (%) = 96.8519 (7.17498)
-Comm  time (%) = 135.06 (10.0055)
-Outpt time (%) = 0.260919 (0.0193294)
-Other time (%) = 175.324 (12.9883)
-
-FFT time (% of Kspce) = 33.6965 (12.9096)
-FFT Gflps 3d (1d only) = 3.82287 52.8159
-
-Nlocal:    136.25 ave 151 max 121 min
-Histogram: 2 0 1 0 0 1 0 3 0 1
-Nghost:    4178.38 ave 4222 max 4147 min
-Histogram: 2 0 2 0 2 0 0 0 0 2
-Neighs:    48626.9 ave 54888 max 40261 min
-Histogram: 2 0 0 0 2 0 0 1 1 2
-
-Total # of neighbors = 389015
-Ave neighs/atom = 356.894
-Ave special neighs/atom = 2.05872
-Neighbor list builds = 41260
-Dangerous builds = 6647
-
-write_restart restart.*.lmp
-PPPM initialization ...
-  G vector (1/distance) = 0.267323
-  grid = 12 12 12
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.0262023
-  estimated relative force accuracy = 7.89074e-05
-  using double precision FFTs
-  3d grid and FFT values/proc = 2197 288
-write_data data.*.lmp
-PPPM initialization ...
-  G vector (1/distance) = 0.267323
-  grid = 12 12 12
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.0262023
-  estimated relative force accuracy = 7.89074e-05
-  using double precision FFTs
-  3d grid and FFT values/proc = 2197 288
diff --git a/examples/USER/fep/CC-CO/bar10/bar10.lmp b/examples/USER/fep/CC-CO/bar10/bar10.lmp
deleted file mode 100644
index 74bc591405..0000000000
--- a/examples/USER/fep/CC-CO/bar10/bar10.lmp
+++ /dev/null
@@ -1,5003 +0,0 @@
-# Time-averaged data for fix fFEP
-# TimeStep c_cFEP[1] c_cFEP[2]
-0 79.3392 1.59471e-58
-100 72.0026 3.52574e-53
-200 188.213 7.75865e-138
-300 37.752 3.1495e-28
-400 215.408 1.19825e-157
-500 199.067 9.61895e-146
-600 23.1311 1.41052e-17
-700 690.535 0
-800 116.954 6.31797e-86
-900 115.407 8.47504e-85
-1000 42.1854 1.85606e-31
-1100 32.41 2.45375e-24
-1200 31.2118 1.83092e-23
-1300 100.167 1.07086e-73
-1400 116.999 5.8615e-86
-1500 138.119 2.41187e-101
-1600 177.535 4.65968e-130
-1700 39.2049 2.7533e-29
-1800 738.776 0
-1900 60.2067 1.38168e-44
-2000 207.587 5.96879e-152
-2100 14.8658 1.48073e-11
-2200 48.491 4.7323e-36
-2300 211.133 1.55983e-154
-2400 130.648 6.68383e-96
-2500 75.5862 8.64231e-56
-2600 40.8842 1.64637e-30
-2700 167.691 6.91789e-123
-2800 55.8613 2.02285e-41
-2900 169.157 5.91541e-124
-3000 188.288 6.84427e-138
-3100 335.841 2.21488e-245
-3200 67.0617 1.4016e-49
-3300 32.4461 2.30959e-24
-3400 64.7877 6.35666e-48
-3500 103.877 2.12437e-76
-3600 125.78 2.35179e-92
-3700 148.503 6.57469e-109
-3800 209.447 2.63693e-153
-3900 87.7961 1.10136e-64
-4000 84.1692 4.83177e-62
-4100 11.2613 6.25666e-09
-4200 66.0455 7.70685e-49
-4300 34.384 8.94931e-26
-4400 50.5103 1.59987e-37
-4500 177.183 8.41805e-130
-4600 65.9034 9.7818e-49
-4700 39.9155 8.35957e-30
-4800 140.935 2.14348e-103
-4900 562.769 0
-5000 66.2635 5.34647e-49
-5100 41.7281 3.99693e-31
-5200 36.075 5.24744e-27
-5300 43.6358 1.62938e-32
-5400 117.079 5.1229e-86
-5500 120.692 1.19615e-88
-5600 31.4966 1.1357e-23
-5700 53.0652 2.20214e-39
-5800 118.764 3.0346e-87
-5900 210.838 2.55877e-154
-6000 76.0186 4.18479e-56
-6100 157.025 4.0737e-115
-6200 32.6636 1.60347e-24
-6300 55.0813 7.48442e-41
-6400 20.7406 7.77734e-16
-6500 137.954 3.18015e-101
-6600 254.429 4.48973e-186
-6700 63.3049 7.64573e-47
-6800 166.731 3.46261e-122
-6900 136.335 4.81059e-100
-7000 30.888 3.15207e-23
-7100 519.642 0
-7200 145.081 2.04699e-106
-7300 44.4777 3.96928e-33
-7400 157.961 8.47521e-116
-7500 268.818 1.48144e-196
-7600 229.411 7.55041e-168
-7700 326.218 2.26753e-238
-7800 356.308 2.72389e-260
-7900 124.372 2.49272e-91
-8000 46.2368 2.07588e-34
-8100 68.053 2.65761e-50
-8200 38.5277 8.57391e-29
-8300 31.1604 1.99579e-23
-8400 42.4545 1.18192e-31
-8500 29.2126 5.23711e-22
-8600 197.278 1.93271e-144
-8700 78.9917 2.85632e-58
-8800 45.5204 6.90376e-34
-8900 89.4602 6.75635e-66
-9000 80.3111 3.12375e-59
-9100 81.2306 6.68086e-60
-9200 52.7307 3.85921e-39
-9300 17.7396 1.19396e-13
-9400 98.767 1.12158e-72
-9500 405.766 2.54499e-296
-9600 33.8601 2.15507e-25
-9700 125.343 4.89737e-92
-9800 48.5268 4.45678e-36
-9900 144.277 7.8849e-106
-10000 12.3707 9.73082e-10
-10100 210.169 7.85592e-154
-10200 203.781 3.53545e-149
-10300 316.001 6.28855e-231
-10400 477.644 0
-10500 73.3891 3.44499e-54
-10600 47.8418 1.40618e-35
-10700 368.47 3.76109e-269
-10800 45.4664 7.55932e-34
-10900 35.8553 7.58494e-27
-11000 157.481 1.89563e-115
-11100 207.108 1.33418e-151
-11200 63.8154 3.24725e-47
-11300 145.516 9.86882e-107
-11400 285.656 8.01964e-209
-11500 72.5637 1.37562e-53
-11600 136.432 4.08738e-100
-11700 38.675 6.69745e-29
-11800 91.7611 1.42399e-67
-11900 174.61 6.30065e-128
-12000 28.06 3.62019e-21
-12100 51.9222 1.49802e-38
-12200 66.8559 1.97954e-49
-12300 965.289 0
-12400 83.4415 1.63762e-61
-12500 133.563 5.02824e-98
-12600 9.63906 9.50819e-08
-12700 14.6444 2.14697e-11
-12800 50.4103 1.89186e-37
-12900 465.085 0
-13000 144.931 2.62927e-106
-13100 24.4149 1.63746e-18
-13200 74.7346 3.60639e-55
-13300 163.881 4.12701e-120
-13400 83.9753 6.68857e-62
-13500 154.508 2.77547e-113
-13600 91.1659 3.86428e-67
-13700 404.16 3.76455e-295
-13800 25.7126 1.85676e-19
-13900 514.932 0
-14000 61.4072 1.84428e-45
-14100 518.229 0
-14200 89.8532 3.49475e-66
-14300 148.15 1.18964e-108
-14400 27.0684 1.91028e-20
-14500 144.03 1.19323e-105
-14600 48.5564 4.24079e-36
-14700 972.489 0
-14800 883.97 0
-14900 54.0569 4.17249e-40
-15000 79.7869 7.52507e-59
-15100 393.643 1.72639e-287
-15200 36.8312 1.4758e-27
-15300 73.4038 3.36102e-54
-15400 96.0243 1.11651e-70
-15500 202.455 3.27341e-148
-15600 345.906 1.03107e-252
-15700 1518.79 0
-15800 121.562 2.78025e-89
-15900 27.8687 4.98985e-21
-16000 386.051 5.85888e-282
-16100 137.238 1.05837e-100
-16200 157.948 8.65591e-116
-16300 18.4145 3.849e-14
-16400 26.9102 2.49099e-20
-16500 259.79 5.59071e-190
-16600 261.957 1.47356e-191
-16700 47.2184 4.00067e-35
-16800 84.0683 5.7222e-62
-16900 152.976 3.62783e-112
-17000 318.53 9.03906e-233
-17100 49.1756 1.50095e-36
-17200 205.558 1.79521e-150
-17300 72.8487 8.52823e-54
-17400 24.4038 1.66803e-18
-17500 434.999 1.28819e-317
-17600 110.731 2.15854e-81
-17700 86.1744 1.67238e-63
-17800 53.5081 1.04757e-39
-17900 44.9362 1.83935e-33
-18000 42.9303 5.32092e-32
-18100 127.746 8.69225e-94
-18200 326.85 7.85659e-239
-18300 251.592 5.23969e-184
-18400 110.377 3.91001e-81
-18500 260.858 9.31949e-191
-18600 233.098 1.55565e-170
-18700 118.004 1.08589e-86
-18800 108.122 1.71876e-79
-18900 41.8509 3.2533e-31
-19000 56.2436 1.06513e-41
-19100 166 1.17881e-121
-19200 281.374 1.05555e-205
-19300 413.606 4.95178e-302
-19400 20.9938 5.08609e-16
-19500 152.963 3.70551e-112
-19600 155.978 2.359e-114
-19700 93.2656 1.14155e-68
-19800 94.6508 1.11796e-69
-19900 45.5124 6.99754e-34
-20000 154.676 2.09528e-113
-20100 284.646 4.365e-208
-20200 46.5946 1.13908e-34
-20300 344.837 6.19181e-252
-20400 468.738 0
-20500 39.8549 9.25505e-30
-20600 33.0486 8.40628e-25
-20700 164.632 1.1699e-120
-20800 47.7177 1.73134e-35
-20900 58.4591 2.59096e-43
-21000 58.7939 1.47758e-43
-21100 229.43 7.30942e-168
-21200 117.52 2.44648e-86
-21300 42.6875 7.99498e-32
-21400 23.2764 1.10539e-17
-21500 79.2398 1.88387e-58
-21600 149.702 8.8071e-110
-21700 108.335 1.20136e-79
-21800 135.436 2.17467e-99
-21900 62.973 1.33397e-46
-22000 916.607 0
-22100 48.8777 2.47388e-36
-22200 703.274 0
-22300 108.492 9.23064e-80
-22400 46.956 6.21263e-35
-22500 156.162 1.73064e-114
-22600 20.2538 1.75972e-15
-22700 284.774 3.5225e-208
-22800 27.4209 1.05754e-20
-22900 323.679 1.60268e-236
-23000 225.917 2.64749e-165
-23100 23.7572 4.93436e-18
-23200 140.909 2.23949e-103
-23300 22.27 5.97978e-17
-23400 30.7395 4.04376e-23
-23500 34.9432 3.50279e-26
-23600 36.4092 2.99575e-27
-23700 75.2235 1.58806e-55
-23800 24.739 9.507e-19
-23900 428.489 7.12778e-313
-24000 58.9743 1.0919e-43
-24100 38.6144 7.41329e-29
-24200 64.6587 7.89126e-48
-24300 58.3102 3.32596e-43
-24400 28.306 2.39614e-21
-24500 333.473 1.17513e-243
-24600 168.161 3.14396e-123
-24700 89.7175 4.38798e-66
-24800 47.8391 1.41249e-35
-24900 49.3657 1.09108e-36
-25000 76.5592 1.68979e-56
-25100 427.449 4.07932e-312
-25200 37.2467 7.35186e-28
-25300 76.1539 3.33478e-56
-25400 359.294 1.81999e-262
-25500 128.575 2.16316e-94
-25600 89.1665 1.1056e-65
-25700 70.0697 9.02215e-52
-25800 96.6906 3.65108e-71
-25900 172.405 2.54455e-126
-26000 34.2006 1.21725e-25
-26100 70.6037 3.68386e-52
-26200 32.8019 1.27154e-24
-26300 60.0913 1.67671e-44
-26400 43.2809 2.95475e-32
-26500 15.9144 2.55029e-12
-26600 159.38 7.84282e-117
-26700 47.0949 4.92173e-35
-26800 63.5209 5.32158e-47
-26900 541.075 0
-27000 556.535 0
-27100 350.239 7.18938e-256
-27200 423.948 1.44842e-309
-27300 80.5598 2.05827e-59
-27400 63.7794 3.44942e-47
-27500 83.0749 3.0287e-61
-27600 145.715 7.06784e-107
-27700 114.921 1.91407e-84
-27800 220.696 1.6833e-161
-27900 98.7274 1.19851e-72
-28000 81.8886 2.2154e-60
-28100 64.229 1.62259e-47
-28200 28.0982 3.39548e-21
-28300 397.645 2.09877e-290
-28400 105.726 9.55377e-78
-28500 111.269 8.74969e-82
-28600 40.8653 1.69931e-30
-28700 94.8536 7.95505e-70
-28800 401.344 4.24245e-293
-28900 219.38 1.53123e-160
-29000 99.2866 4.69121e-73
-29100 35.9466 6.50852e-27
-29200 41.664 4.4509e-31
-29300 54.2321 3.11021e-40
-29400 35.5785 1.20676e-26
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diff --git a/examples/USER/fep/CC-CO/bar10/in.bar10.lmp b/examples/USER/fep/CC-CO/bar10/in.bar10.lmp
deleted file mode 100644
index 628c583ae3..0000000000
--- a/examples/USER/fep/CC-CO/bar10/in.bar10.lmp
+++ /dev/null
@@ -1,120 +0,0 @@
-# created by fftool
-
-units real
-boundary p p p
-
-atom_style full
-bond_style harmonic
-angle_style harmonic
-dihedral_style opls
-special_bonds lj/coul 0.0 0.0 0.5
-
-read_data data.1.lmp
-# read_restart restart.*.lmp
-# reset_timestep 0
-
-pair_style hybrid lj/cut/coul/long 10.0 10.0 &
-  lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
-pair_modify tail no
-kspace_style pppm 1.0e-4
-
-pair_coeff    1    1  none  # CO-C CO-C
-pair_coeff    1    2  none  # CO-C CD-
-pair_coeff    1    3  none  # CO-C HD-
-pair_coeff    1    4  none  # CO-C H1-H
-pair_coeff    1    5  none  # CO-C OH-D
-pair_coeff    1    6  none  # CO-C HO-D
-pair_coeff    1    7  lj/cut/coul/long    0.0000   1.0000  # CO-C Hw
-pair_coeff    1    8  lj/cut/coul/long    0.1013   3.3286  # CO-C Ow
-pair_coeff    2    2  none  # CD- CD-
-pair_coeff    2    3  none  # CD- HD-
-pair_coeff    2    4  none  # CD- H1-H
-pair_coeff    2    5  none  # CD- OH-D
-pair_coeff    2    6  none  # CD- HO-D
-pair_coeff    2    7  lj/cut/coul/long/soft    0.0000   1.0000  0.0  # CD- Hw
-pair_coeff    2    8  lj/cut/coul/long/soft    0.1013   3.3286  0.0  # CD- Ow
-pair_coeff    3    3  none  # HD- HD-
-pair_coeff    3    4  lj/cut/coul/long/soft    0.0300   2.5000  0.0  # HD- H1-H
-pair_coeff    3    5  none  # HD- OH-D
-pair_coeff    3    6  none  # HD- HO-D
-pair_coeff    3    7  lj/cut/coul/long/soft    0.0000   1.0000  0.0  # HD- Hw
-pair_coeff    3    8  lj/cut/coul/long/soft    0.0683   2.8131  0.0  # HD- Ow
-pair_coeff    4    4  none  # H1-H H1-H
-pair_coeff    4    5  none  # H1-H OH-D
-pair_coeff    4    6  lj/cut/coul/long/soft    0.0000   1.0000  1.0 # H1-H HO-D
-pair_coeff    4    7  lj/cut/coul/long    0.0000   1.0000  # H1-H Hw
-pair_coeff    4    8  lj/cut/coul/long    0.0683   2.8131  # H1-H Ow
-pair_coeff    5    5  none  # OH-D OH-D
-pair_coeff    5    6  none  # OH-D HO-D
-pair_coeff    5    7  lj/cut/coul/long/soft    0.0000   1.0000  1.0  # OH-D Hw
-pair_coeff    5    8  lj/cut/coul/long/soft    0.1625   3.1427  1.0  # OH-D Ow
-pair_coeff    6    6  none  # HO-D HO-D
-pair_coeff    6    7  lj/cut/coul/long/soft    0.0000   1.0000  1.0  # HO-D Hw
-pair_coeff    6    8  lj/cut/coul/long/soft    0.0000   1.7792  1.0  # HO-D Ow
-pair_coeff    7    7  lj/cut/coul/long    0.0000   1.0000  # Hw Hw
-pair_coeff    7    8  lj/cut/coul/long    0.0000   1.0000  # Hw Ow
-pair_coeff    8    8  lj/cut/coul/long    0.1554   3.1655  # Ow Ow
-
-variable nsteps equal 500000
-variable nprint equal ${nsteps}/500
-variable ndump equal ${nsteps}/100
-# variable nrestart equal ${nsteps}/10
-
-variable temp equal 300.0
-variable press equal 1.0
-
-neighbor 2.0 bin
-
-timestep 2.0
-
-# velocity all create ${temp} 12345
-
-thermo_style multi
-thermo ${nprint}
-
-fix fSHAKE all shake 0.0001 20 ${nprint} b 2 4 5 a 6
-
-fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500
-
-run 100000
-reset_timestep 0
-
-
-variable dlambda equal -1.0
-variable minusdl equal 1.0
-variable dq1 equal  0.145*v_dlambda+0.180*v_dlambda
-variable dq2 equal  0.180*v_dlambda
-variable dq3 equal -0.060*v_dlambda
-variable dq4 equal  0.040*v_dlambda-0.060*v_dlambda
-variable dq5 equal -0.683*v_dlambda
-variable dq6 equal  0.418*v_dlambda
-
-compute cFEP all fep ${temp} &
-    pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusdl &
-    pair lj/cut/coul/long/soft lambda 3 4 v_minusdl &
-    pair lj/cut/coul/long/soft lambda 4 6 v_dlambda &
-    pair lj/cut/coul/long/soft lambda 5*6 7*8 v_dlambda &
-    atom charge 1 v_dq1 &
-    atom charge 2 v_dq2 &
-    atom charge 3 v_dq3 &
-    atom charge 4 v_dq4 &
-    atom charge 5 v_dq5 &
-    atom charge 6 v_dq6
-
-fix fFEP all ave/time 1 1 100 c_cFEP[1] c_cFEP[2] file bar10.lmp
-
-# compute cRDF all rdf 100 1 1
-# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector
-
-# compute cMSD all msd
-# fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
-
-dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
-dump_modify dCONF element C C H H O H H O
-
-# restart ${nrestart} restart.*.lmp
-
-run ${nsteps}
-
-write_restart restart.*.lmp
-write_data data.*.lmp
diff --git a/examples/USER/fep/CC-CO/bar10/log.lammps b/examples/USER/fep/CC-CO/bar10/log.lammps
deleted file mode 100644
index 1136b5d521..0000000000
--- a/examples/USER/fep/CC-CO/bar10/log.lammps
+++ /dev/null
@@ -1,6857 +0,0 @@
-LAMMPS (11 Nov 2013)
-# created by fftool
-
-units real
-boundary p p p
-
-atom_style full
-bond_style harmonic
-angle_style harmonic
-dihedral_style opls
-special_bonds lj/coul 0.0 0.0 0.5
-
-read_data data.1.lmp
-  1 = max bonds/atom
-  10 = max angles/atom
-  12 = max dihedrals/atom
-  orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438)
-  2 by 2 by 2 MPI processor grid
-  1090 atoms
-  729 bonds
-  377 angles
-  16 dihedrals
-  5 = max # of 1-2 neighbors
-  4 = max # of 1-3 neighbors
-  8 = max # of 1-4 neighbors
-  9 = max # of special neighbors
-# read_restart restart.*.lmp
-# reset_timestep 0
-
-pair_style hybrid lj/cut/coul/long 10.0 10.0   lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
-pair_modify tail no
-kspace_style pppm 1.0e-4
-
-pair_coeff    1    1  none  # CO-C CO-C
-pair_coeff    1    2  none  # CO-C CD-
-pair_coeff    1    3  none  # CO-C HD-
-pair_coeff    1    4  none  # CO-C H1-H
-pair_coeff    1    5  none  # CO-C OH-D
-pair_coeff    1    6  none  # CO-C HO-D
-pair_coeff    1    7  lj/cut/coul/long    0.0000   1.0000  # CO-C Hw
-pair_coeff    1    8  lj/cut/coul/long    0.1013   3.3286  # CO-C Ow
-pair_coeff    2    2  none  # CD- CD-
-pair_coeff    2    3  none  # CD- HD-
-pair_coeff    2    4  none  # CD- H1-H
-pair_coeff    2    5  none  # CD- OH-D
-pair_coeff    2    6  none  # CD- HO-D
-pair_coeff    2    7  lj/cut/coul/long/soft    0.0000   1.0000  0.0  # CD- Hw
-pair_coeff    2    8  lj/cut/coul/long/soft    0.1013   3.3286  0.0  # CD- Ow
-pair_coeff    3    3  none  # HD- HD-
-pair_coeff    3    4  lj/cut/coul/long/soft    0.0300   2.5000  0.0  # HD- H1-H
-pair_coeff    3    5  none  # HD- OH-D
-pair_coeff    3    6  none  # HD- HO-D
-pair_coeff    3    7  lj/cut/coul/long/soft    0.0000   1.0000  0.0  # HD- Hw
-pair_coeff    3    8  lj/cut/coul/long/soft    0.0683   2.8131  0.0  # HD- Ow
-pair_coeff    4    4  none  # H1-H H1-H
-pair_coeff    4    5  none  # H1-H OH-D
-pair_coeff    4    6  lj/cut/coul/long/soft    0.0000   1.0000  1.0 # H1-H HO-D
-pair_coeff    4    7  lj/cut/coul/long    0.0000   1.0000  # H1-H Hw
-pair_coeff    4    8  lj/cut/coul/long    0.0683   2.8131  # H1-H Ow
-pair_coeff    5    5  none  # OH-D OH-D
-pair_coeff    5    6  none  # OH-D HO-D
-pair_coeff    5    7  lj/cut/coul/long/soft    0.0000   1.0000  1.0  # OH-D Hw
-pair_coeff    5    8  lj/cut/coul/long/soft    0.1625   3.1427  1.0  # OH-D Ow
-pair_coeff    6    6  none  # HO-D HO-D
-pair_coeff    6    7  lj/cut/coul/long/soft    0.0000   1.0000  1.0  # HO-D Hw
-pair_coeff    6    8  lj/cut/coul/long/soft    0.0000   1.7792  1.0  # HO-D Ow
-pair_coeff    7    7  lj/cut/coul/long    0.0000   1.0000  # Hw Hw
-pair_coeff    7    8  lj/cut/coul/long    0.0000   1.0000  # Hw Ow
-pair_coeff    8    8  lj/cut/coul/long    0.1554   3.1655  # Ow Ow
-
-variable nsteps equal 500000
-variable nprint equal ${nsteps}/500
-variable nprint equal 500000/500
-variable ndump equal ${nsteps}/100
-variable ndump equal 500000/100
-# variable nrestart equal ${nsteps}/10
-
-variable temp equal 300.0
-variable press equal 1.0
-
-neighbor 2.0 bin
-
-timestep 2.0
-
-# velocity all create ${temp} 12345
-
-thermo_style multi
-thermo ${nprint}
-thermo 1000
-
-fix fSHAKE all shake 0.0001 20 ${nprint} b 2 4 5 a 6
-fix fSHAKE all shake 0.0001 20 1000 b 2 4 5 a 6
-  1 = # of size 2 clusters
-  0 = # of size 3 clusters
-  2 = # of size 4 clusters
-  360 = # of frozen angles
-
-fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500
-fix fNPT all npt temp 300 ${temp} 100 iso ${press} ${press} 500
-fix fNPT all npt temp 300 300 100 iso ${press} ${press} 500
-fix fNPT all npt temp 300 300 100 iso 1 ${press} 500
-fix fNPT all npt temp 300 300 100 iso 1 1 500
-
-run 100000
-PPPM initialization ...
-  G vector (1/distance) = 0.270213
-  grid = 15 15 15
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.0169285
-  estimated relative force accuracy = 5.09797e-05
-  using double precision FFTs
-  3d grid and FFT values/proc = 2744 512
-SHAKE stats (type/ave/delta) on step 0
-  2 1.09 4.99625e-06
-  4 0.945001 0
-  5 1 1.58341e-05
-  6 109.47 0.0012593
-Memory usage per processor = 9.53747 Mbytes
----------------- Step        0 ----- CPU =      0.0000 (sec) ----------------
-TotEng   =      -266.5942 KinEng   =         0.0000 Temp     =         0.0000 
-PotEng   =      -266.5942 E_bond   =         0.0000 E_angle  =         0.3094 
-E_dihed  =         0.0001 E_impro  =         0.0000 E_vdwl   =      -192.3381 
-E_coul   =     19401.7505 E_long   =    -19476.3160 Press    =       407.3990 
-Volume   =     19438.0383 
-SHAKE stats (type/ave/delta) on step 1000
-  2 1.08999 1.10103e-07
-  4 0.944991 0
-  5 0.999991 4.44135e-06
-  6 109.47 0.000373678
----------------- Step     1000 ----- CPU =      2.4112 (sec) ----------------
-TotEng   =     -3303.1697 KinEng   =       660.4825 Temp     =       304.9241 
-PotEng   =     -3963.6522 E_bond   =         0.2441 E_angle  =         0.3964 
-E_dihed  =         0.4423 E_impro  =         0.0000 E_vdwl   =       734.2357 
-E_coul   =     14979.8524 E_long   =    -19678.8231 Press    =      -980.3627 
-Volume   =     12324.5850 
-SHAKE stats (type/ave/delta) on step 2000
-  2 1.08999 1.07296e-06
-  4 0.944996 0
-  5 0.999996 5.88425e-06
-  6 109.47 0.000490378
----------------- Step     2000 ----- CPU =      5.0144 (sec) ----------------
-TotEng   =     -3341.5204 KinEng   =       666.5316 Temp     =       307.7168 
-PotEng   =     -4008.0521 E_bond   =         0.3361 E_angle  =         1.6404 
-E_dihed  =         0.3679 E_impro  =         0.0000 E_vdwl   =       793.9706 
-E_coul   =     14873.7898 E_long   =    -19678.1568 Press    =       789.0396 
-Volume   =     10983.0857 
-SHAKE stats (type/ave/delta) on step 3000
-  2 1.08998 1.1042e-06
-  4 0.944982 0
-  5 0.999982 1.25732e-05
-  6 109.47 0.000883506
----------------- Step     3000 ----- CPU =      7.7232 (sec) ----------------
-TotEng   =     -3406.7096 KinEng   =       625.0543 Temp     =       288.5680 
-PotEng   =     -4031.7639 E_bond   =         0.2351 E_angle  =         1.4423 
-E_dihed  =         0.2326 E_impro  =         0.0000 E_vdwl   =       772.1143 
-E_coul   =     14872.7462 E_long   =    -19678.5345 Press    =       118.7315 
-Volume   =     10948.6823 
-SHAKE stats (type/ave/delta) on step 4000
-  2 1.09011 4.96123e-07
-  4 0.945091 0
-  5 1.0001 5.33706e-06
-  6 109.47 0.00050637
----------------- Step     4000 ----- CPU =     10.4414 (sec) ----------------
-TotEng   =     -3335.7671 KinEng   =       681.2374 Temp     =       314.5060 
-PotEng   =     -4017.0045 E_bond   =         0.0155 E_angle  =         1.5275 
-E_dihed  =         1.4850 E_impro  =         0.0000 E_vdwl   =       742.1514 
-E_coul   =     14915.6117 E_long   =    -19677.7956 Press    =      -351.8085 
-Volume   =     10996.7196 
-SHAKE stats (type/ave/delta) on step 5000
-  2 1.08998 1.55203e-07
-  4 0.944979 0
-  5 0.999978 4.89533e-06
-  6 109.47 0.000421376
----------------- Step     5000 ----- CPU =     13.1791 (sec) ----------------
-TotEng   =     -3383.4942 KinEng   =       634.9394 Temp     =       293.1317 
-PotEng   =     -4018.4336 E_bond   =         0.0365 E_angle  =         3.5699 
-E_dihed  =         0.7006 E_impro  =         0.0000 E_vdwl   =       748.4963 
-E_coul   =     14906.7004 E_long   =    -19677.9374 Press    =      -406.3960 
-Volume   =     11087.1286 
-SHAKE stats (type/ave/delta) on step 6000
-  2 1.09009 9.07935e-08
-  4 0.945077 1.44329e-15
-  5 1.00008 3.68378e-06
-  6 109.47 0.000359816
----------------- Step     6000 ----- CPU =     16.0017 (sec) ----------------
-TotEng   =     -3402.0685 KinEng   =       625.2229 Temp     =       288.6459 
-PotEng   =     -4027.2914 E_bond   =         0.0881 E_angle  =         2.2759 
-E_dihed  =         0.1921 E_impro  =         0.0000 E_vdwl   =       732.1991 
-E_coul   =     14916.9136 E_long   =    -19678.9603 Press    =      -871.6354 
-Volume   =     10931.1529 
-SHAKE stats (type/ave/delta) on step 7000
-  2 1.09011 9.96988e-07
-  4 0.945094 1.66533e-15
-  5 1.0001 5.61544e-06
-  6 109.47 0.000650241
----------------- Step     7000 ----- CPU =     18.7094 (sec) ----------------
-TotEng   =     -3331.4792 KinEng   =       669.1110 Temp     =       308.9076 
-PotEng   =     -4000.5902 E_bond   =         0.3861 E_angle  =         4.1179 
-E_dihed  =         0.8850 E_impro  =         0.0000 E_vdwl   =       741.7857 
-E_coul   =     14933.0593 E_long   =    -19680.8243 Press    =      -409.9871 
-Volume   =     11138.1024 
-SHAKE stats (type/ave/delta) on step 8000
-  2 1.08996 1.58371e-06
-  4 0.944966 9.99201e-16
-  5 0.999964 9.50035e-06
-  6 109.47 0.000918659
----------------- Step     8000 ----- CPU =     21.3972 (sec) ----------------
-TotEng   =     -3372.7918 KinEng   =       667.1058 Temp     =       307.9819 
-PotEng   =     -4039.8976 E_bond   =         0.0395 E_angle  =         3.3772 
-E_dihed  =         0.0834 E_impro  =         0.0000 E_vdwl   =       787.4533 
-E_coul   =     14848.7508 E_long   =    -19679.6019 Press    =       374.9525 
-Volume   =     10960.9940 
-SHAKE stats (type/ave/delta) on step 9000
-  2 1.09004 4.03615e-07
-  4 0.945034 0
-  5 1.00004 4.28704e-06
-  6 109.47 0.000439576
----------------- Step     9000 ----- CPU =     24.1341 (sec) ----------------
-TotEng   =     -3428.9446 KinEng   =       620.6590 Temp     =       286.5388 
-PotEng   =     -4049.6036 E_bond   =         0.3509 E_angle  =         2.5469 
-E_dihed  =         0.3688 E_impro  =         0.0000 E_vdwl   =       741.2021 
-E_coul   =     14886.2793 E_long   =    -19680.3516 Press    =     -1020.5267 
-Volume   =     11103.0910 
-SHAKE stats (type/ave/delta) on step 10000
-  2 1.09003 1.53239e-06
-  4 0.945028 0
-  5 1.00003 5.36239e-06
-  6 109.47 0.000435909
----------------- Step    10000 ----- CPU =     26.9340 (sec) ----------------
-TotEng   =     -3345.7009 KinEng   =       642.2332 Temp     =       296.4990 
-PotEng   =     -3987.9341 E_bond   =         0.6767 E_angle  =         4.4609 
-E_dihed  =         0.2467 E_impro  =         0.0000 E_vdwl   =       799.8138 
-E_coul   =     14887.3334 E_long   =    -19680.4656 Press    =       552.5857 
-Volume   =     11122.4632 
-SHAKE stats (type/ave/delta) on step 11000
-  2 1.09014 1.04519e-06
-  4 0.945125 0
-  5 1.00013 6.82617e-06
-  6 109.47 0.000566221
----------------- Step    11000 ----- CPU =     29.7386 (sec) ----------------
-TotEng   =     -3393.0811 KinEng   =       662.5529 Temp     =       305.8799 
-PotEng   =     -4055.6340 E_bond   =         0.2193 E_angle  =         2.1175 
-E_dihed  =         0.1791 E_impro  =         0.0000 E_vdwl   =       757.6784 
-E_coul   =     14861.6923 E_long   =    -19677.5207 Press    =      -393.8690 
-Volume   =     10964.4337 
-SHAKE stats (type/ave/delta) on step 12000
-  2 1.08995 5.38282e-07
-  4 0.944955 0
-  5 0.999954 6.71269e-06
-  6 109.47 0.000643943
----------------- Step    12000 ----- CPU =     32.6484 (sec) ----------------
-TotEng   =     -3385.3878 KinEng   =       640.9087 Temp     =       295.8875 
-PotEng   =     -4026.2965 E_bond   =         0.1452 E_angle  =         3.1068 
-E_dihed  =         0.2896 E_impro  =         0.0000 E_vdwl   =       778.4295 
-E_coul   =     14869.8648 E_long   =    -19678.1325 Press    =       236.7818 
-Volume   =     10979.1585 
-SHAKE stats (type/ave/delta) on step 13000
-  2 1.08999 2.16801e-07
-  4 0.944992 0
-  5 0.999993 4.35613e-06
-  6 109.47 0.000364023
----------------- Step    13000 ----- CPU =     35.6021 (sec) ----------------
-TotEng   =     -3393.6474 KinEng   =       650.9537 Temp     =       300.5250 
-PotEng   =     -4044.6010 E_bond   =         0.7323 E_angle  =         1.5422 
-E_dihed  =         0.1669 E_impro  =         0.0000 E_vdwl   =       797.1713 
-E_coul   =     14835.4618 E_long   =    -19679.6756 Press    =        75.3759 
-Volume   =     11129.2129 
-SHAKE stats (type/ave/delta) on step 14000
-  2 1.09009 1.68792e-06
-  4 0.945083 0
-  5 1.00009 6.70611e-06
-  6 109.47 0.000547693
----------------- Step    14000 ----- CPU =     38.4016 (sec) ----------------
-TotEng   =     -3339.1696 KinEng   =       649.0668 Temp     =       299.6538 
-PotEng   =     -3988.2364 E_bond   =         0.9474 E_angle  =         3.2512 
-E_dihed  =         1.1635 E_impro  =         0.0000 E_vdwl   =       717.7949 
-E_coul   =     14965.3467 E_long   =    -19676.7403 Press    =      -675.9189 
-Volume   =     11052.2855 
-SHAKE stats (type/ave/delta) on step 15000
-  2 1.09013 6.02464e-07
-  4 0.945114 0
-  5 1.00012 6.10861e-06
-  6 109.47 0.000626799
----------------- Step    15000 ----- CPU =     41.1298 (sec) ----------------
-TotEng   =     -3382.4670 KinEng   =       647.2520 Temp     =       298.8160 
-PotEng   =     -4029.7190 E_bond   =         0.0095 E_angle  =         3.0781 
-E_dihed  =         0.3451 E_impro  =         0.0000 E_vdwl   =       699.4619 
-E_coul   =     14946.7340 E_long   =    -19679.3476 Press    =     -1383.0799 
-Volume   =     11017.9983 
-SHAKE stats (type/ave/delta) on step 16000
-  2 1.09005 1.75634e-06
-  4 0.945044 0
-  5 1.00005 4.64989e-06
-  6 109.47 0.00036895
----------------- Step    16000 ----- CPU =     43.7495 (sec) ----------------
-TotEng   =     -3369.7582 KinEng   =       673.9031 Temp     =       311.1200 
-PotEng   =     -4043.6613 E_bond   =         0.7410 E_angle  =         1.7222 
-E_dihed  =         0.3348 E_impro  =         0.0000 E_vdwl   =       794.8558 
-E_coul   =     14838.6137 E_long   =    -19679.9288 Press    =       751.3887 
-Volume   =     10739.0138 
-SHAKE stats (type/ave/delta) on step 17000
-  2 1.08997 1.54594e-07
-  4 0.944974 0
-  5 0.999974 3.87984e-06
-  6 109.47 0.000380709
----------------- Step    17000 ----- CPU =     46.4072 (sec) ----------------
-TotEng   =     -3396.8745 KinEng   =       620.2512 Temp     =       286.3506 
-PotEng   =     -4017.1257 E_bond   =         1.6099 E_angle  =         1.5518 
-E_dihed  =         1.0383 E_impro  =         0.0000 E_vdwl   =       747.3976 
-E_coul   =     14912.5509 E_long   =    -19681.2743 Press    =       -43.5431 
-Volume   =     10840.0854 
-SHAKE stats (type/ave/delta) on step 18000
-  2 1.08993 1.60556e-07
-  4 0.944936 1.33227e-15
-  5 0.999933 4.94772e-06
-  6 109.47 0.000430461
----------------- Step    18000 ----- CPU =     49.0814 (sec) ----------------
-TotEng   =     -3340.1414 KinEng   =       665.7458 Temp     =       307.3540 
-PotEng   =     -4005.8872 E_bond   =         0.0020 E_angle  =         2.1455 
-E_dihed  =         0.3112 E_impro  =         0.0000 E_vdwl   =       755.3260 
-E_coul   =     14915.0479 E_long   =    -19678.7198 Press    =       532.0763 
-Volume   =     10687.7465 
-SHAKE stats (type/ave/delta) on step 19000
-  2 1.09011 2.35804e-06
-  4 0.945094 0
-  5 1.0001 1.32348e-05
-  6 109.47 0.00106697
----------------- Step    19000 ----- CPU =     51.6915 (sec) ----------------
-TotEng   =     -3353.7535 KinEng   =       648.9163 Temp     =       299.5844 
-PotEng   =     -4002.6698 E_bond   =         1.8186 E_angle  =         1.8294 
-E_dihed  =         0.9112 E_impro  =         0.0000 E_vdwl   =       762.1402 
-E_coul   =     14908.3935 E_long   =    -19677.7627 Press    =      -163.5781 
-Volume   =     11045.4665 
-SHAKE stats (type/ave/delta) on step 20000
-  2 1.08996 6.9901e-07
-  4 0.944969 0
-  5 0.999968 5.19639e-06
-  6 109.47 0.000464438
----------------- Step    20000 ----- CPU =     54.3330 (sec) ----------------
-TotEng   =     -3340.1098 KinEng   =       653.7106 Temp     =       301.7978 
-PotEng   =     -3993.8204 E_bond   =         0.5980 E_angle  =         3.4706 
-E_dihed  =         0.6126 E_impro  =         0.0000 E_vdwl   =       761.2447 
-E_coul   =     14918.6014 E_long   =    -19678.3477 Press    =       103.8673 
-Volume   =     10905.2641 
-SHAKE stats (type/ave/delta) on step 21000
-  2 1.09001 1.65536e-06
-  4 0.945006 0
-  5 1.00001 1.29223e-05
-  6 109.47 0.00136332
----------------- Step    21000 ----- CPU =     57.0044 (sec) ----------------
-TotEng   =     -3339.9131 KinEng   =       674.2932 Temp     =       311.3001 
-PotEng   =     -4014.2063 E_bond   =         0.4895 E_angle  =         3.6656 
-E_dihed  =         0.6822 E_impro  =         0.0000 E_vdwl   =       762.3321 
-E_coul   =     14896.6313 E_long   =    -19678.0069 Press    =      -154.6789 
-Volume   =     10939.7700 
-SHAKE stats (type/ave/delta) on step 22000
-  2 1.09016 7.46059e-07
-  4 0.945138 0
-  5 1.00015 4.54329e-06
-  6 109.47 0.000408611
----------------- Step    22000 ----- CPU =     59.6742 (sec) ----------------
-TotEng   =     -3426.9604 KinEng   =       594.6823 Temp     =       274.5462 
-PotEng   =     -4021.6427 E_bond   =         0.0614 E_angle  =         5.7209 
-E_dihed  =         0.6029 E_impro  =         0.0000 E_vdwl   =       752.5868 
-E_coul   =     14893.9079 E_long   =    -19674.5227 Press    =      -409.7651 
-Volume   =     10872.0299 
-SHAKE stats (type/ave/delta) on step 23000
-  2 1.0899 1.50761e-06
-  4 0.944913 0
-  5 0.999909 5.78516e-06
-  6 109.47 0.000644465
----------------- Step    23000 ----- CPU =     62.3574 (sec) ----------------
-TotEng   =     -3335.7262 KinEng   =       671.3140 Temp     =       309.9247 
-PotEng   =     -4007.0403 E_bond   =         0.1497 E_angle  =         4.3126 
-E_dihed  =         0.3225 E_impro  =         0.0000 E_vdwl   =       727.0474 
-E_coul   =     14939.7298 E_long   =    -19678.6023 Press    =      -493.1028 
-Volume   =     10860.3587 
-SHAKE stats (type/ave/delta) on step 24000
-  2 1.09004 3.05443e-07
-  4 0.945034 0
-  5 1.00004 4.21843e-06
-  6 109.47 0.000373417
----------------- Step    24000 ----- CPU =     65.2448 (sec) ----------------
-TotEng   =     -3457.5933 KinEng   =       634.9715 Temp     =       293.1465 
-PotEng   =     -4092.5647 E_bond   =         0.5400 E_angle  =         5.7600 
-E_dihed  =         1.3312 E_impro  =         0.0000 E_vdwl   =       746.1367 
-E_coul   =     14834.7788 E_long   =    -19681.1116 Press    =      -886.8165 
-Volume   =     10953.2210 
-SHAKE stats (type/ave/delta) on step 25000
-  2 1.08999 8.31898e-07
-  4 0.944994 0
-  5 0.999995 5.24414e-06
-  6 109.47 0.000505141
----------------- Step    25000 ----- CPU =     68.0029 (sec) ----------------
-TotEng   =     -3426.4304 KinEng   =       606.3649 Temp     =       279.9397 
-PotEng   =     -4032.7954 E_bond   =         0.0443 E_angle  =         5.5551 
-E_dihed  =         0.5483 E_impro  =         0.0000 E_vdwl   =       727.2570 
-E_coul   =     14914.7425 E_long   =    -19680.9425 Press    =      -784.4818 
-Volume   =     10858.5036 
-SHAKE stats (type/ave/delta) on step 26000
-  2 1.08987 1.42105e-06
-  4 0.94489 0
-  5 0.999884 6.76328e-06
-  6 109.47 0.000557988
----------------- Step    26000 ----- CPU =     70.8198 (sec) ----------------
-TotEng   =     -3339.5251 KinEng   =       669.0064 Temp     =       308.8593 
-PotEng   =     -4008.5315 E_bond   =         0.1136 E_angle  =         6.7965 
-E_dihed  =         1.1547 E_impro  =         0.0000 E_vdwl   =       750.5496 
-E_coul   =     14910.1713 E_long   =    -19677.3171 Press    =       296.2097 
-Volume   =     10680.5916 
-SHAKE stats (type/ave/delta) on step 27000
-  2 1.09004 1.00146e-06
-  4 0.945031 0
-  5 1.00003 5.55775e-06
-  6 109.47 0.000473434
----------------- Step    27000 ----- CPU =     73.5898 (sec) ----------------
-TotEng   =     -3342.3576 KinEng   =       661.0774 Temp     =       305.1988 
-PotEng   =     -4003.4350 E_bond   =         0.3372 E_angle  =         7.7607 
-E_dihed  =         0.3030 E_impro  =         0.0000 E_vdwl   =       720.5425 
-E_coul   =     14946.2695 E_long   =    -19678.6479 Press    =      -626.8159 
-Volume   =     10880.9577 
-SHAKE stats (type/ave/delta) on step 28000
-  2 1.08987 1.59806e-05
-  4 0.944883 0
-  5 0.999875 1.66861e-05
-  6 109.47 0.00171729
----------------- Step    28000 ----- CPU =     76.3416 (sec) ----------------
-TotEng   =     -3408.0102 KinEng   =       611.6069 Temp     =       282.3598 
-PotEng   =     -4019.6171 E_bond   =         1.9091 E_angle  =         5.9333 
-E_dihed  =         0.4539 E_impro  =         0.0000 E_vdwl   =       809.8744 
-E_coul   =     14843.5148 E_long   =    -19681.3026 Press    =       373.4667 
-Volume   =     11157.5537 
-SHAKE stats (type/ave/delta) on step 29000
-  2 1.08999 3.0557e-06
-  4 0.944988 0
-  5 0.999987 5.87012e-06
-  6 109.47 0.000759448
----------------- Step    29000 ----- CPU =     79.0752 (sec) ----------------
-TotEng   =     -3381.5602 KinEng   =       633.9880 Temp     =       292.6924 
-PotEng   =     -4015.5482 E_bond   =         0.7158 E_angle  =         4.6176 
-E_dihed  =         0.3048 E_impro  =         0.0000 E_vdwl   =       823.7924 
-E_coul   =     14832.8590 E_long   =    -19677.8378 Press    =       854.4527 
-Volume   =     11007.2093 
-SHAKE stats (type/ave/delta) on step 30000
-  2 1.0901 1.15058e-06
-  4 0.945085 0
-  5 1.00009 9.92902e-06
-  6 109.47 0.000580593
----------------- Step    30000 ----- CPU =     81.8160 (sec) ----------------
-TotEng   =     -3381.5229 KinEng   =       645.5075 Temp     =       298.0106 
-PotEng   =     -4027.0303 E_bond   =         1.0147 E_angle  =         4.5064 
-E_dihed  =         0.7444 E_impro  =         0.0000 E_vdwl   =       731.0098 
-E_coul   =     14916.9920 E_long   =    -19681.2976 Press    =     -1326.4168 
-Volume   =     11257.3218 
-SHAKE stats (type/ave/delta) on step 31000
-  2 1.08994 2.12512e-06
-  4 0.944949 0
-  5 0.999946 9.44676e-06
-  6 109.47 0.000689422
----------------- Step    31000 ----- CPU =     84.5566 (sec) ----------------
-TotEng   =     -3369.1951 KinEng   =       666.4612 Temp     =       307.6843 
-PotEng   =     -4035.6563 E_bond   =         0.5663 E_angle  =         5.1457 
-E_dihed  =         1.1935 E_impro  =         0.0000 E_vdwl   =       767.2329 
-E_coul   =     14868.2820 E_long   =    -19678.0767 Press    =       121.6372 
-Volume   =     10892.1862 
-SHAKE stats (type/ave/delta) on step 32000
-  2 1.08998 2.69686e-07
-  4 0.94498 0
-  5 0.999979 3.75615e-06
-  6 109.47 0.000375347
----------------- Step    32000 ----- CPU =     87.3452 (sec) ----------------
-TotEng   =     -3409.5298 KinEng   =       629.1645 Temp     =       290.4656 
-PotEng   =     -4038.6943 E_bond   =         0.3748 E_angle  =         4.0448 
-E_dihed  =         0.2592 E_impro  =         0.0000 E_vdwl   =       829.0547 
-E_coul   =     14809.9990 E_long   =    -19682.4268 Press    =      1564.5621 
-Volume   =     10611.6296 
-SHAKE stats (type/ave/delta) on step 33000
-  2 1.09002 3.81374e-07
-  4 0.945017 0
-  5 1.00002 3.99039e-06
-  6 109.47 0.000395502
----------------- Step    33000 ----- CPU =     90.1378 (sec) ----------------
-TotEng   =     -3371.2813 KinEng   =       651.9469 Temp     =       300.9835 
-PotEng   =     -4023.2282 E_bond   =         1.0407 E_angle  =         2.8895 
-E_dihed  =         0.3957 E_impro  =         0.0000 E_vdwl   =       765.7980 
-E_coul   =     14883.3608 E_long   =    -19676.7129 Press    =       425.1656 
-Volume   =     10773.7733 
-SHAKE stats (type/ave/delta) on step 34000
-  2 1.08996 1.74878e-06
-  4 0.944967 0
-  5 0.999967 6.66009e-06
-  6 109.47 0.000584154
----------------- Step    34000 ----- CPU =     92.9382 (sec) ----------------
-TotEng   =     -3411.1858 KinEng   =       636.5141 Temp     =       293.8587 
-PotEng   =     -4047.7000 E_bond   =         0.3932 E_angle  =         2.1184 
-E_dihed  =         0.2350 E_impro  =         0.0000 E_vdwl   =       751.2701 
-E_coul   =     14877.8863 E_long   =    -19679.6031 Press    =      -349.0593 
-Volume   =     10905.2905 
-SHAKE stats (type/ave/delta) on step 35000
-  2 1.08993 3.95473e-07
-  4 0.944942 1.66533e-15
-  5 0.999939 4.14112e-06
-  6 109.47 0.000451673
----------------- Step    35000 ----- CPU =     95.7464 (sec) ----------------
-TotEng   =     -3409.2922 KinEng   =       649.3395 Temp     =       299.7797 
-PotEng   =     -4058.6317 E_bond   =         0.7021 E_angle  =         2.6661 
-E_dihed  =         1.2541 E_impro  =         0.0000 E_vdwl   =       792.3219 
-E_coul   =     14825.9423 E_long   =    -19681.5182 Press    =       100.5285 
-Volume   =     10906.6112 
-SHAKE stats (type/ave/delta) on step 36000
-  2 1.09009 2.59176e-07
-  4 0.945075 0
-  5 1.00008 4.45199e-06
-  6 109.47 0.000350956
----------------- Step    36000 ----- CPU =     98.6962 (sec) ----------------
-TotEng   =     -3420.9351 KinEng   =       647.9183 Temp     =       299.1236 
-PotEng   =     -4068.8534 E_bond   =         0.8845 E_angle  =         7.4615 
-E_dihed  =         1.2366 E_impro  =         0.0000 E_vdwl   =       762.0066 
-E_coul   =     14838.6836 E_long   =    -19679.1261 Press    =      -327.8314 
-Volume   =     10879.5010 
-SHAKE stats (type/ave/delta) on step 37000
-  2 1.08993 1.83624e-06
-  4 0.944942 0
-  5 0.999939 8.55284e-06
-  6 109.47 0.000721845
----------------- Step    37000 ----- CPU =    101.5434 (sec) ----------------
-TotEng   =     -3430.7020 KinEng   =       634.7723 Temp     =       293.0545 
-PotEng   =     -4065.4743 E_bond   =         0.8749 E_angle  =         6.0607 
-E_dihed  =         0.2068 E_impro  =         0.0000 E_vdwl   =       829.7693 
-E_coul   =     14778.7635 E_long   =    -19681.1494 Press    =       505.9226 
-Volume   =     11268.7200 
-SHAKE stats (type/ave/delta) on step 38000
-  2 1.08991 3.74678e-07
-  4 0.944921 0
-  5 0.999917 4.05204e-06
-  6 109.47 0.000375484
----------------- Step    38000 ----- CPU =    104.4455 (sec) ----------------
-TotEng   =     -3406.1027 KinEng   =       643.7027 Temp     =       297.1774 
-PotEng   =     -4049.8054 E_bond   =         0.7577 E_angle  =         3.8063 
-E_dihed  =         0.4806 E_impro  =         0.0000 E_vdwl   =       849.7122 
-E_coul   =     14775.5549 E_long   =    -19680.1171 Press    =      1803.0283 
-Volume   =     10819.7012 
-SHAKE stats (type/ave/delta) on step 39000
-  2 1.08992 1.5651e-06
-  4 0.944929 0
-  5 0.999926 8.76513e-06
-  6 109.47 0.000964892
----------------- Step    39000 ----- CPU =    107.3282 (sec) ----------------
-TotEng   =     -3431.0283 KinEng   =       641.2073 Temp     =       296.0253 
-PotEng   =     -4072.2355 E_bond   =         0.7867 E_angle  =         1.4074 
-E_dihed  =         1.0994 E_impro  =         0.0000 E_vdwl   =       802.1329 
-E_coul   =     14803.3416 E_long   =    -19681.0035 Press    =       130.5087 
-Volume   =     10952.3455 
-SHAKE stats (type/ave/delta) on step 40000
-  2 1.08995 1.6058e-06
-  4 0.944957 0
-  5 0.999956 1.07313e-05
-  6 109.47 0.00115931
----------------- Step    40000 ----- CPU =    110.2142 (sec) ----------------
-TotEng   =     -3441.9406 KinEng   =       642.0275 Temp     =       296.4040 
-PotEng   =     -4083.9681 E_bond   =         0.6100 E_angle  =         3.0456 
-E_dihed  =         0.7014 E_impro  =         0.0000 E_vdwl   =       792.6662 
-E_coul   =     14801.0926 E_long   =    -19682.0840 Press    =       118.3098 
-Volume   =     10963.8694 
-SHAKE stats (type/ave/delta) on step 41000
-  2 1.09018 1.31528e-06
-  4 0.945152 1.33227e-15
-  5 1.00016 6.52356e-06
-  6 109.47 0.000661254
----------------- Step    41000 ----- CPU =    113.0489 (sec) ----------------
-TotEng   =     -3389.8614 KinEng   =       668.3664 Temp     =       308.5639 
-PotEng   =     -4058.2278 E_bond   =         0.1453 E_angle  =         3.7814 
-E_dihed  =         0.2615 E_impro  =         0.0000 E_vdwl   =       724.5150 
-E_coul   =     14892.9746 E_long   =    -19679.9056 Press    =      -636.4875 
-Volume   =     10770.3534 
-SHAKE stats (type/ave/delta) on step 42000
-  2 1.08998 1.74747e-07
-  4 0.94498 0
-  5 0.999979 4.46809e-06
-  6 109.47 0.000367757
----------------- Step    42000 ----- CPU =    115.8770 (sec) ----------------
-TotEng   =     -3444.2274 KinEng   =       624.8571 Temp     =       288.4770 
-PotEng   =     -4069.0846 E_bond   =         0.8127 E_angle  =         2.9581 
-E_dihed  =         0.8191 E_impro  =         0.0000 E_vdwl   =       733.1419 
-E_coul   =     14873.9655 E_long   =    -19680.7819 Press    =     -1358.2322 
-Volume   =     11164.2992 
-SHAKE stats (type/ave/delta) on step 43000
-  2 1.09002 7.96991e-07
-  4 0.945014 0
-  5 1.00002 7.82254e-06
-  6 109.47 0.00070211
----------------- Step    43000 ----- CPU =    118.6743 (sec) ----------------
-TotEng   =     -3355.4434 KinEng   =       662.7940 Temp     =       305.9912 
-PotEng   =     -4018.2374 E_bond   =         1.3176 E_angle  =         3.8555 
-E_dihed  =         0.1603 E_impro  =         0.0000 E_vdwl   =       748.1739 
-E_coul   =     14906.5191 E_long   =    -19678.2638 Press    =      -597.4913 
-Volume   =     11183.1800 
-SHAKE stats (type/ave/delta) on step 44000
-  2 1.08996 6.6126e-07
-  4 0.944961 0
-  5 0.99996 6.28195e-06
-  6 109.47 0.000596592
----------------- Step    44000 ----- CPU =    121.4690 (sec) ----------------
-TotEng   =     -3393.1844 KinEng   =       654.3579 Temp     =       302.0966 
-PotEng   =     -4047.5423 E_bond   =         0.7486 E_angle  =         4.7832 
-E_dihed  =         0.3448 E_impro  =         0.0000 E_vdwl   =       795.4875 
-E_coul   =     14833.1298 E_long   =    -19682.0361 Press    =       155.1464 
-Volume   =     11071.2402 
-SHAKE stats (type/ave/delta) on step 45000
-  2 1.08998 1.04599e-06
-  4 0.944986 0
-  5 0.999986 5.35186e-06
-  6 109.47 0.000627756
----------------- Step    45000 ----- CPU =    124.2933 (sec) ----------------
-TotEng   =     -3356.3747 KinEng   =       623.6826 Temp     =       287.9348 
-PotEng   =     -3980.0573 E_bond   =         0.3499 E_angle  =         4.3720 
-E_dihed  =         0.9749 E_impro  =         0.0000 E_vdwl   =       778.6759 
-E_coul   =     14913.3521 E_long   =    -19677.7821 Press    =       125.1045 
-Volume   =     11142.7284 
-SHAKE stats (type/ave/delta) on step 46000
-  2 1.08993 4.80612e-07
-  4 0.944943 0
-  5 0.999941 4.64454e-06
-  6 109.47 0.000399085
----------------- Step    46000 ----- CPU =    127.0285 (sec) ----------------
-TotEng   =     -3412.6116 KinEng   =       636.0010 Temp     =       293.6218 
-PotEng   =     -4048.6126 E_bond   =         0.2616 E_angle  =         4.0229 
-E_dihed  =         0.0748 E_impro  =         0.0000 E_vdwl   =       755.4316 
-E_coul   =     14871.7439 E_long   =    -19680.1474 Press    =      -511.9628 
-Volume   =     11151.2130 
-SHAKE stats (type/ave/delta) on step 47000
-  2 1.08983 9.22631e-07
-  4 0.944855 0
-  5 0.999847 4.92712e-06
-  6 109.47 0.000424044
----------------- Step    47000 ----- CPU =    130.1643 (sec) ----------------
-TotEng   =     -3375.7162 KinEng   =       614.6678 Temp     =       283.7729 
-PotEng   =     -3990.3839 E_bond   =         0.9016 E_angle  =         3.7548 
-E_dihed  =         1.2074 E_impro  =         0.0000 E_vdwl   =       783.6313 
-E_coul   =     14899.6225 E_long   =    -19679.5016 Press    =       415.3471 
-Volume   =     11121.3591 
-SHAKE stats (type/ave/delta) on step 48000
-  2 1.09006 5.41036e-07
-  4 0.945053 0
-  5 1.00006 3.90829e-06
-  6 109.47 0.000382034
----------------- Step    48000 ----- CPU =    133.1315 (sec) ----------------
-TotEng   =     -3398.6495 KinEng   =       625.4964 Temp     =       288.7721 
-PotEng   =     -4024.1459 E_bond   =         0.7980 E_angle  =         3.9447 
-E_dihed  =         0.3433 E_impro  =         0.0000 E_vdwl   =       786.7382 
-E_coul   =     14861.4979 E_long   =    -19677.4679 Press    =       624.1278 
-Volume   =     10793.7985 
-SHAKE stats (type/ave/delta) on step 49000
-  2 1.08994 1.62129e-07
-  4 0.944944 0
-  5 0.999942 4.26869e-06
-  6 109.47 0.000459138
----------------- Step    49000 ----- CPU =    136.1500 (sec) ----------------
-TotEng   =     -3383.8900 KinEng   =       647.7099 Temp     =       299.0274 
-PotEng   =     -4031.5998 E_bond   =         0.5414 E_angle  =         2.0025 
-E_dihed  =         0.4255 E_impro  =         0.0000 E_vdwl   =       789.9802 
-E_coul   =     14853.0097 E_long   =    -19677.5592 Press    =       811.6117 
-Volume   =     10822.5842 
-SHAKE stats (type/ave/delta) on step 50000
-  2 1.08996 9.49036e-07
-  4 0.944964 0
-  5 0.999963 4.65203e-06
-  6 109.47 0.000428836
----------------- Step    50000 ----- CPU =    139.1001 (sec) ----------------
-TotEng   =     -3415.6154 KinEng   =       642.8721 Temp     =       296.7939 
-PotEng   =     -4058.4874 E_bond   =         0.4910 E_angle  =         3.3165 
-E_dihed  =         1.1549 E_impro  =         0.0000 E_vdwl   =       787.4621 
-E_coul   =     14827.4355 E_long   =    -19678.3475 Press    =        85.2153 
-Volume   =     10850.9887 
-SHAKE stats (type/ave/delta) on step 51000
-  2 1.08998 1.02162e-06
-  4 0.944985 0
-  5 0.999985 5.88901e-06
-  6 109.47 0.000765856
----------------- Step    51000 ----- CPU =    142.0880 (sec) ----------------
-TotEng   =     -3384.8127 KinEng   =       642.7196 Temp     =       296.7236 
-PotEng   =     -4027.5323 E_bond   =         0.9664 E_angle  =         3.1544 
-E_dihed  =         1.0627 E_impro  =         0.0000 E_vdwl   =       724.2366 
-E_coul   =     14917.7744 E_long   =    -19674.7270 Press    =      -799.7614 
-Volume   =     11062.5392 
-SHAKE stats (type/ave/delta) on step 52000
-  2 1.08984 1.28809e-06
-  4 0.944861 0
-  5 0.999854 8.35244e-06
-  6 109.47 0.00087726
----------------- Step    52000 ----- CPU =    145.1097 (sec) ----------------
-TotEng   =     -3361.1140 KinEng   =       665.3404 Temp     =       307.1669 
-PotEng   =     -4026.4544 E_bond   =         0.4558 E_angle  =         4.4723 
-E_dihed  =         0.4941 E_impro  =         0.0000 E_vdwl   =       770.2828 
-E_coul   =     14875.5908 E_long   =    -19677.7502 Press    =       815.8256 
-Volume   =     10609.5201 
-SHAKE stats (type/ave/delta) on step 53000
-  2 1.09002 3.05303e-07
-  4 0.945021 0
-  5 1.00002 3.79137e-06
-  6 109.47 0.000371277
----------------- Step    53000 ----- CPU =    148.1544 (sec) ----------------
-TotEng   =     -3343.3954 KinEng   =       632.5038 Temp     =       292.0072 
-PotEng   =     -3975.8992 E_bond   =         0.0451 E_angle  =         3.6340 
-E_dihed  =         0.8550 E_impro  =         0.0000 E_vdwl   =       770.9170 
-E_coul   =     14930.3334 E_long   =    -19681.6837 Press    =       597.1836 
-Volume   =     10928.5650 
-SHAKE stats (type/ave/delta) on step 54000
-  2 1.08999 6.92803e-07
-  4 0.94499 0
-  5 0.999989 5.68474e-06
-  6 109.47 0.000482426
----------------- Step    54000 ----- CPU =    151.1475 (sec) ----------------
-TotEng   =     -3352.9551 KinEng   =       673.7749 Temp     =       311.0608 
-PotEng   =     -4026.7300 E_bond   =         0.0848 E_angle  =         4.1190 
-E_dihed  =         1.9986 E_impro  =         0.0000 E_vdwl   =       756.2076 
-E_coul   =     14888.8566 E_long   =    -19677.9966 Press    =      -156.5580 
-Volume   =     11014.1540 
-SHAKE stats (type/ave/delta) on step 55000
-  2 1.09014 2.6851e-06
-  4 0.945122 0
-  5 1.00013 8.49848e-06
-  6 109.47 0.000741435
----------------- Step    55000 ----- CPU =    154.0602 (sec) ----------------
-TotEng   =     -3357.3893 KinEng   =       684.0642 Temp     =       315.8110 
-PotEng   =     -4041.4534 E_bond   =         0.4871 E_angle  =         3.7468 
-E_dihed  =         0.0439 E_impro  =         0.0000 E_vdwl   =       750.0611 
-E_coul   =     14882.0813 E_long   =    -19677.8737 Press    =      -363.1159 
-Volume   =     11019.5048 
-SHAKE stats (type/ave/delta) on step 56000
-  2 1.08987 9.88148e-07
-  4 0.944883 0
-  5 0.999878 7.26611e-06
-  6 109.47 0.000591558
----------------- Step    56000 ----- CPU =    156.9770 (sec) ----------------
-TotEng   =     -3418.2274 KinEng   =       652.4630 Temp     =       301.2218 
-PotEng   =     -4070.6904 E_bond   =         0.3461 E_angle  =         1.2923 
-E_dihed  =         1.4222 E_impro  =         0.0000 E_vdwl   =       728.2763 
-E_coul   =     14877.1999 E_long   =    -19679.2272 Press    =     -1074.7490 
-Volume   =     11079.8409 
-SHAKE stats (type/ave/delta) on step 57000
-  2 1.09012 2.19104e-06
-  4 0.945104 0
-  5 1.00011 6.22803e-06
-  6 109.47 0.000460739
----------------- Step    57000 ----- CPU =    159.8947 (sec) ----------------
-TotEng   =     -3436.7177 KinEng   =       642.7669 Temp     =       296.7454 
-PotEng   =     -4079.4846 E_bond   =         0.1202 E_angle  =         0.9438 
-E_dihed  =         0.2992 E_impro  =         0.0000 E_vdwl   =       766.5567 
-E_coul   =     14834.0714 E_long   =    -19681.4760 Press    =      -331.0330 
-Volume   =     10842.5593 
-SHAKE stats (type/ave/delta) on step 58000
-  2 1.08995 3.06981e-06
-  4 0.94496 0
-  5 0.999959 9.09558e-06
-  6 109.47 0.000800179
----------------- Step    58000 ----- CPU =    162.9656 (sec) ----------------
-TotEng   =     -3368.4332 KinEng   =       638.6881 Temp     =       294.8623 
-PotEng   =     -4007.1213 E_bond   =         0.1054 E_angle  =         2.9950 
-E_dihed  =         1.2136 E_impro  =         0.0000 E_vdwl   =       752.6091 
-E_coul   =     14915.6547 E_long   =    -19679.6990 Press    =       208.2454 
-Volume   =     10648.1435 
-SHAKE stats (type/ave/delta) on step 59000
-  2 1.09001 9.80895e-07
-  4 0.945007 1.66533e-15
-  5 1.00001 9.17969e-06
-  6 109.47 0.000588588
----------------- Step    59000 ----- CPU =    165.9965 (sec) ----------------
-TotEng   =     -3448.5414 KinEng   =       620.2960 Temp     =       286.3712 
-PotEng   =     -4068.8373 E_bond   =         0.2934 E_angle  =         1.7096 
-E_dihed  =         0.0715 E_impro  =         0.0000 E_vdwl   =       774.2589 
-E_coul   =     14833.1108 E_long   =    -19678.2816 Press    =       -93.1884 
-Volume   =     10808.3630 
-SHAKE stats (type/ave/delta) on step 60000
-  2 1.0901 3.53394e-07
-  4 0.945086 0
-  5 1.00009 5.60606e-06
-  6 109.47 0.000348753
----------------- Step    60000 ----- CPU =    168.9335 (sec) ----------------
-TotEng   =     -3383.9519 KinEng   =       626.2951 Temp     =       289.1409 
-PotEng   =     -4010.2471 E_bond   =         0.1148 E_angle  =         3.5210 
-E_dihed  =         1.6876 E_impro  =         0.0000 E_vdwl   =       756.3407 
-E_coul   =     14909.3413 E_long   =    -19681.2525 Press    =      -476.4276 
-Volume   =     11203.8238 
-SHAKE stats (type/ave/delta) on step 61000
-  2 1.08999 4.48185e-06
-  4 0.94499 1.22125e-15
-  5 0.99999 1.11423e-05
-  6 109.47 0.000736546
----------------- Step    61000 ----- CPU =    171.8627 (sec) ----------------
-TotEng   =     -3377.5650 KinEng   =       632.9968 Temp     =       292.2348 
-PotEng   =     -4010.5618 E_bond   =         0.5615 E_angle  =         5.2303 
-E_dihed  =         0.2629 E_impro  =         0.0000 E_vdwl   =       763.5471 
-E_coul   =     14898.2297 E_long   =    -19678.3933 Press    =       -98.7099 
-Volume   =     10907.9733 
-SHAKE stats (type/ave/delta) on step 62000
-  2 1.08987 1.97253e-06
-  4 0.944887 0
-  5 0.999881 1.48004e-05
-  6 109.47 0.00147741
----------------- Step    62000 ----- CPU =    174.7914 (sec) ----------------
-TotEng   =     -3366.1105 KinEng   =       660.6923 Temp     =       305.0210 
-PotEng   =     -4026.8028 E_bond   =         0.5935 E_angle  =         4.7017 
-E_dihed  =         1.1584 E_impro  =         0.0000 E_vdwl   =       785.0699 
-E_coul   =     14859.9622 E_long   =    -19678.2885 Press    =       359.2835 
-Volume   =     11013.0058 
-SHAKE stats (type/ave/delta) on step 63000
-  2 1.08991 3.09838e-06
-  4 0.944926 2.33147e-15
-  5 0.999923 1.63413e-05
-  6 109.47 0.000898167
----------------- Step    63000 ----- CPU =    177.7319 (sec) ----------------
-TotEng   =     -3348.9272 KinEng   =       662.4583 Temp     =       305.8363 
-PotEng   =     -4011.3854 E_bond   =         0.0887 E_angle  =         7.3033 
-E_dihed  =         0.1942 E_impro  =         0.0000 E_vdwl   =       717.9288 
-E_coul   =     14941.5093 E_long   =    -19678.4097 Press    =     -1113.4854 
-Volume   =     11300.6892 
-SHAKE stats (type/ave/delta) on step 64000
-  2 1.09004 3.25163e-06
-  4 0.945033 0
-  5 1.00004 6.03591e-06
-  6 109.47 0.000438344
----------------- Step    64000 ----- CPU =    180.6418 (sec) ----------------
-TotEng   =     -3353.3064 KinEng   =       619.0558 Temp     =       285.7987 
-PotEng   =     -3972.3622 E_bond   =         0.3831 E_angle  =         4.5449 
-E_dihed  =         2.2061 E_impro  =         0.0000 E_vdwl   =       854.9882 
-E_coul   =     14845.0203 E_long   =    -19679.5048 Press    =      1995.0736 
-Volume   =     10942.6646 
-SHAKE stats (type/ave/delta) on step 65000
-  2 1.09004 1.91312e-07
-  4 0.945031 0
-  5 1.00003 3.90185e-06
-  6 109.47 0.000373418
----------------- Step    65000 ----- CPU =    183.5995 (sec) ----------------
-TotEng   =     -3356.8472 KinEng   =       648.8496 Temp     =       299.5536 
-PotEng   =     -4005.6968 E_bond   =         0.3377 E_angle  =         4.0560 
-E_dihed  =         0.3289 E_impro  =         0.0000 E_vdwl   =       645.4054 
-E_coul   =     15022.9356 E_long   =    -19678.7603 Press    =     -2539.1267 
-Volume   =     11255.0718 
-SHAKE stats (type/ave/delta) on step 66000
-  2 1.08993 3.47528e-07
-  4 0.944936 0
-  5 0.999934 4.42791e-06
-  6 109.47 0.000526102
----------------- Step    66000 ----- CPU =    186.4781 (sec) ----------------
-TotEng   =     -3319.7465 KinEng   =       669.8440 Temp     =       309.2460 
-PotEng   =     -3989.5905 E_bond   =         0.5369 E_angle  =         4.8614 
-E_dihed  =         0.6778 E_impro  =         0.0000 E_vdwl   =       700.6951 
-E_coul   =     14980.3388 E_long   =    -19676.7006 Press    =     -1360.4024 
-Volume   =     11107.4911 
-SHAKE stats (type/ave/delta) on step 67000
-  2 1.09004 6.89046e-07
-  4 0.945031 0
-  5 1.00003 8.18492e-06
-  6 109.47 0.000547323
----------------- Step    67000 ----- CPU =    189.4377 (sec) ----------------
-TotEng   =     -3344.7422 KinEng   =       642.2355 Temp     =       296.5001 
-PotEng   =     -3986.9777 E_bond   =         1.6789 E_angle  =         3.5742 
-E_dihed  =         0.6014 E_impro  =         0.0000 E_vdwl   =       739.5142 
-E_coul   =     14945.1863 E_long   =    -19677.5327 Press    =      -359.2487 
-Volume   =     10900.6123 
-SHAKE stats (type/ave/delta) on step 68000
-  2 1.08994 7.21759e-07
-  4 0.94495 0
-  5 0.999947 5.0693e-06
-  6 109.47 0.000552288
----------------- Step    68000 ----- CPU =    192.4911 (sec) ----------------
-TotEng   =     -3364.1454 KinEng   =       660.4439 Temp     =       304.9063 
-PotEng   =     -4024.5893 E_bond   =         0.2211 E_angle  =         4.2246 
-E_dihed  =         0.3588 E_impro  =         0.0000 E_vdwl   =       770.5484 
-E_coul   =     14879.8620 E_long   =    -19679.8043 Press    =        37.6207 
-Volume   =     11198.7088 
-SHAKE stats (type/ave/delta) on step 69000
-  2 1.09015 2.10064e-07
-  4 0.945127 0
-  5 1.00013 3.63256e-06
-  6 109.47 0.000390281
----------------- Step    69000 ----- CPU =    195.6779 (sec) ----------------
-TotEng   =     -3370.3579 KinEng   =       633.7210 Temp     =       292.5692 
-PotEng   =     -4004.0789 E_bond   =         0.5977 E_angle  =         2.8673 
-E_dihed  =         1.3852 E_impro  =         0.0000 E_vdwl   =       778.4129 
-E_coul   =     14891.3995 E_long   =    -19678.7415 Press    =       587.2081 
-Volume   =     10918.4819 
-SHAKE stats (type/ave/delta) on step 70000
-  2 1.09003 2.44728e-07
-  4 0.945027 0
-  5 1.00003 3.86439e-06
-  6 109.47 0.000372428
----------------- Step    70000 ----- CPU =    198.8007 (sec) ----------------
-TotEng   =     -3363.2180 KinEng   =       642.0859 Temp     =       296.4310 
-PotEng   =     -4005.3040 E_bond   =         0.0973 E_angle  =         5.9860 
-E_dihed  =         3.4479 E_impro  =         0.0000 E_vdwl   =       767.4301 
-E_coul   =     14894.4859 E_long   =    -19676.7511 Press    =       227.0095 
-Volume   =     10768.9279 
-SHAKE stats (type/ave/delta) on step 71000
-  2 1.09017 2.01374e-06
-  4 0.945147 0
-  5 1.00016 3.81472e-06
-  6 109.47 0.000399523
----------------- Step    71000 ----- CPU =    201.8970 (sec) ----------------
-TotEng   =     -3396.0092 KinEng   =       659.3112 Temp     =       304.3834 
-PotEng   =     -4055.3204 E_bond   =         0.3167 E_angle  =         5.2745 
-E_dihed  =         1.3582 E_impro  =         0.0000 E_vdwl   =       779.5043 
-E_coul   =     14836.9217 E_long   =    -19678.6958 Press    =       144.7705 
-Volume   =     10937.0011 
-SHAKE stats (type/ave/delta) on step 72000
-  2 1.08992 6.39509e-07
-  4 0.944934 0
-  5 0.999931 4.17067e-06
-  6 109.47 0.000404307
----------------- Step    72000 ----- CPU =    204.9642 (sec) ----------------
-TotEng   =     -3333.0654 KinEng   =       654.0942 Temp     =       301.9748 
-PotEng   =     -3987.1596 E_bond   =         0.2011 E_angle  =         2.9060 
-E_dihed  =         0.8802 E_impro  =         0.0000 E_vdwl   =       790.8248 
-E_coul   =     14893.6691 E_long   =    -19675.6408 Press    =       743.7649 
-Volume   =     10925.5779 
-SHAKE stats (type/ave/delta) on step 73000
-  2 1.08993 3.06826e-07
-  4 0.944942 0
-  5 0.999939 4.73178e-06
-  6 109.47 0.000403197
----------------- Step    73000 ----- CPU =    208.0884 (sec) ----------------
-TotEng   =     -3439.7143 KinEng   =       650.1938 Temp     =       300.1742 
-PotEng   =     -4089.9081 E_bond   =         0.3327 E_angle  =         3.5105 
-E_dihed  =         0.9058 E_impro  =         0.0000 E_vdwl   =       810.7853 
-E_coul   =     14775.4252 E_long   =    -19680.8677 Press    =       544.8166 
-Volume   =     10686.4469 
-SHAKE stats (type/ave/delta) on step 74000
-  2 1.08987 1.59551e-07
-  4 0.944889 0
-  5 0.999883 3.79878e-06
-  6 109.47 0.000372543
----------------- Step    74000 ----- CPU =    211.2409 (sec) ----------------
-TotEng   =     -3425.7317 KinEng   =       649.5288 Temp     =       299.8671 
-PotEng   =     -4075.2604 E_bond   =         0.3535 E_angle  =         7.4789 
-E_dihed  =         0.2312 E_impro  =         0.0000 E_vdwl   =       810.1909 
-E_coul   =     14786.0526 E_long   =    -19679.5676 Press    =       848.4506 
-Volume   =     10621.8082 
-SHAKE stats (type/ave/delta) on step 75000
-  2 1.08992 3.81983e-06
-  4 0.944928 0
-  5 0.999925 8.58495e-06
-  6 109.47 0.000927398
----------------- Step    75000 ----- CPU =    214.3744 (sec) ----------------
-TotEng   =     -3335.4314 KinEng   =       655.6464 Temp     =       302.6914 
-PotEng   =     -3991.0778 E_bond   =         1.3033 E_angle  =         2.6595 
-E_dihed  =         3.1758 E_impro  =         0.0000 E_vdwl   =       764.1239 
-E_coul   =     14919.5029 E_long   =    -19681.8432 Press    =        35.7110 
-Volume   =     11091.0593 
-SHAKE stats (type/ave/delta) on step 76000
-  2 1.09005 1.16782e-06
-  4 0.945041 0
-  5 1.00004 6.28378e-06
-  6 109.47 0.000591559
----------------- Step    76000 ----- CPU =    217.4746 (sec) ----------------
-TotEng   =     -3375.1952 KinEng   =       671.8850 Temp     =       310.1883 
-PotEng   =     -4047.0802 E_bond   =         0.4226 E_angle  =         5.0698 
-E_dihed  =         0.6315 E_impro  =         0.0000 E_vdwl   =       749.8800 
-E_coul   =     14875.3225 E_long   =    -19678.4065 Press    =      -832.6904 
-Volume   =     11029.9917 
-SHAKE stats (type/ave/delta) on step 77000
-  2 1.09003 3.56229e-06
-  4 0.945026 0
-  5 1.00003 1.07537e-05
-  6 109.47 0.000809768
----------------- Step    77000 ----- CPU =    220.5482 (sec) ----------------
-TotEng   =     -3313.0722 KinEng   =       689.7413 Temp     =       318.4320 
-PotEng   =     -4002.8136 E_bond   =         0.0166 E_angle  =         4.2280 
-E_dihed  =         0.5474 E_impro  =         0.0000 E_vdwl   =       729.3328 
-E_coul   =     14943.9966 E_long   =    -19680.9351 Press    =      -547.0545 
-Volume   =     11056.3699 
-SHAKE stats (type/ave/delta) on step 78000
-  2 1.09001 3.23664e-06
-  4 0.94501 0
-  5 1.00001 6.57715e-06
-  6 109.47 0.000569162
----------------- Step    78000 ----- CPU =    223.6490 (sec) ----------------
-TotEng   =     -3327.4938 KinEng   =       679.1101 Temp     =       313.5239 
-PotEng   =     -4006.6040 E_bond   =         0.0713 E_angle  =         2.9595 
-E_dihed  =         0.4261 E_impro  =         0.0000 E_vdwl   =       729.7803 
-E_coul   =     14939.0188 E_long   =    -19678.8599 Press    =      -830.8195 
-Volume   =     11200.4503 
-SHAKE stats (type/ave/delta) on step 79000
-  2 1.0901 1.05902e-06
-  4 0.945089 0
-  5 1.00009 1.39591e-05
-  6 109.47 0.000865289
----------------- Step    79000 ----- CPU =    226.7268 (sec) ----------------
-TotEng   =     -3372.0899 KinEng   =       660.9826 Temp     =       305.1550 
-PotEng   =     -4033.0725 E_bond   =         0.1391 E_angle  =         7.0922 
-E_dihed  =         1.1883 E_impro  =         0.0000 E_vdwl   =       786.7583 
-E_coul   =     14851.7000 E_long   =    -19679.9504 Press    =       901.5281 
-Volume   =     10694.1932 
-SHAKE stats (type/ave/delta) on step 80000
-  2 1.09 3.71654e-07
-  4 0.945001 0
-  5 1 4.7633e-06
-  6 109.47 0.00047909
----------------- Step    80000 ----- CPU =    229.7647 (sec) ----------------
-TotEng   =     -3416.4359 KinEng   =       631.4332 Temp     =       291.5129 
-PotEng   =     -4047.8691 E_bond   =         0.3253 E_angle  =         5.1730 
-E_dihed  =         3.0343 E_impro  =         0.0000 E_vdwl   =       789.9565 
-E_coul   =     14832.7447 E_long   =    -19679.1029 Press    =       159.5114 
-Volume   =     10967.2255 
-SHAKE stats (type/ave/delta) on step 81000
-  2 1.08986 1.92921e-06
-  4 0.944881 0
-  5 0.999875 5.49974e-06
-  6 109.47 0.000552069
----------------- Step    81000 ----- CPU =    232.7683 (sec) ----------------
-TotEng   =     -3347.1026 KinEng   =       654.5416 Temp     =       302.1814 
-PotEng   =     -4001.6442 E_bond   =         0.9912 E_angle  =         4.0317 
-E_dihed  =         0.7464 E_impro  =         0.0000 E_vdwl   =       780.4591 
-E_coul   =     14892.1285 E_long   =    -19680.0011 Press    =       -11.5548 
-Volume   =     11179.6093 
-SHAKE stats (type/ave/delta) on step 82000
-  2 1.08993 2.79832e-06
-  4 0.944939 0
-  5 0.999936 1.22851e-05
-  6 109.47 0.000986247
----------------- Step    82000 ----- CPU =    235.7572 (sec) ----------------
-TotEng   =     -3329.6827 KinEng   =       679.7888 Temp     =       313.8373 
-PotEng   =     -4009.4716 E_bond   =         0.3019 E_angle  =         2.7053 
-E_dihed  =         0.5390 E_impro  =         0.0000 E_vdwl   =       772.2841 
-E_coul   =     14893.9951 E_long   =    -19679.2969 Press    =       305.5694 
-Volume   =     10946.0359 
-SHAKE stats (type/ave/delta) on step 83000
-  2 1.08989 1.57291e-06
-  4 0.944902 0
-  5 0.999898 8.75851e-06
-  6 109.47 0.000667642
----------------- Step    83000 ----- CPU =    238.7747 (sec) ----------------
-TotEng   =     -3443.8952 KinEng   =       630.8670 Temp     =       291.2516 
-PotEng   =     -4074.7622 E_bond   =         2.2261 E_angle  =         2.2923 
-E_dihed  =         1.2968 E_impro  =         0.0000 E_vdwl   =       769.0550 
-E_coul   =     14831.4506 E_long   =    -19681.0829 Press    =      -433.1403 
-Volume   =     10988.3793 
-SHAKE stats (type/ave/delta) on step 84000
-  2 1.09006 6.06198e-07
-  4 0.945049 0
-  5 1.00005 4.49178e-06
-  6 109.47 0.000441934
----------------- Step    84000 ----- CPU =    241.8343 (sec) ----------------
-TotEng   =     -3318.8799 KinEng   =       640.7312 Temp     =       295.8056 
-PotEng   =     -3959.6111 E_bond   =         0.0463 E_angle  =         4.6734 
-E_dihed  =         1.7195 E_impro  =         0.0000 E_vdwl   =       708.5928 
-E_coul   =     15003.9089 E_long   =    -19678.5521 Press    =      -180.6424 
-Volume   =     10805.4578 
-SHAKE stats (type/ave/delta) on step 85000
-  2 1.09003 9.89465e-07
-  4 0.945024 0
-  5 1.00003 1.18475e-05
-  6 109.47 0.000665894
----------------- Step    85000 ----- CPU =    244.8560 (sec) ----------------
-TotEng   =     -3324.8249 KinEng   =       650.8993 Temp     =       300.4999 
-PotEng   =     -3975.7243 E_bond   =         0.0711 E_angle  =         2.4652 
-E_dihed  =         0.2260 E_impro  =         0.0000 E_vdwl   =       715.4945 
-E_coul   =     14983.0746 E_long   =    -19677.0556 Press    =      -774.7945 
-Volume   =     11070.6600 
-SHAKE stats (type/ave/delta) on step 86000
-  2 1.09005 1.80712e-06
-  4 0.945045 0
-  5 1.00005 8.41261e-06
-  6 109.47 0.000635339
----------------- Step    86000 ----- CPU =    247.8130 (sec) ----------------
-TotEng   =     -3382.7083 KinEng   =       654.6003 Temp     =       302.2085 
-PotEng   =     -4037.3087 E_bond   =         0.3105 E_angle  =         2.2122 
-E_dihed  =         0.4363 E_impro  =         0.0000 E_vdwl   =       726.2105 
-E_coul   =     14911.6063 E_long   =    -19678.0845 Press    =      -851.6932 
-Volume   =     10959.7631 
-SHAKE stats (type/ave/delta) on step 87000
-  2 1.08992 2.23588e-06
-  4 0.944928 0
-  5 0.999926 1.13892e-05
-  6 109.47 0.00121587
----------------- Step    87000 ----- CPU =    250.7565 (sec) ----------------
-TotEng   =     -3418.1243 KinEng   =       649.3786 Temp     =       299.7978 
-PotEng   =     -4067.5028 E_bond   =         0.3286 E_angle  =         2.6234 
-E_dihed  =         2.1268 E_impro  =         0.0000 E_vdwl   =       799.2231 
-E_coul   =     14805.3578 E_long   =    -19677.1624 Press    =       157.1942 
-Volume   =     11085.9007 
-SHAKE stats (type/ave/delta) on step 88000
-  2 1.09005 3.98154e-06
-  4 0.945041 0
-  5 1.00005 9.96635e-06
-  6 109.47 0.000991843
----------------- Step    88000 ----- CPU =    253.7826 (sec) ----------------
-TotEng   =     -3370.5905 KinEng   =       643.0476 Temp     =       296.8750 
-PotEng   =     -4013.6380 E_bond   =         0.1068 E_angle  =         2.4880 
-E_dihed  =         0.3408 E_impro  =         0.0000 E_vdwl   =       710.5301 
-E_coul   =     14952.1528 E_long   =    -19679.2566 Press    =      -988.6690 
-Volume   =     11016.0790 
-SHAKE stats (type/ave/delta) on step 89000
-  2 1.09011 1.11038e-06
-  4 0.945092 0
-  5 1.0001 4.8048e-06
-  6 109.47 0.000489517
----------------- Step    89000 ----- CPU =    256.8258 (sec) ----------------
-TotEng   =     -3302.1876 KinEng   =       709.8284 Temp     =       327.7056 
-PotEng   =     -4012.0160 E_bond   =         0.9365 E_angle  =         2.8769 
-E_dihed  =         0.1861 E_impro  =         0.0000 E_vdwl   =       739.6039 
-E_coul   =     14922.6844 E_long   =    -19678.3039 Press    =      -223.5914 
-Volume   =     10763.8434 
-SHAKE stats (type/ave/delta) on step 90000
-  2 1.09002 1.89812e-06
-  4 0.945017 0
-  5 1.00002 9.78569e-06
-  6 109.47 0.000775207
----------------- Step    90000 ----- CPU =    259.7494 (sec) ----------------
-TotEng   =     -3328.6386 KinEng   =       651.6756 Temp     =       300.8582 
-PotEng   =     -3980.3142 E_bond   =         1.2369 E_angle  =         5.4758 
-E_dihed  =         1.0874 E_impro  =         0.0000 E_vdwl   =       741.1274 
-E_coul   =     14949.8713 E_long   =    -19679.1130 Press    =      -474.6910 
-Volume   =     11173.9158 
-SHAKE stats (type/ave/delta) on step 91000
-  2 1.08999 1.652e-06
-  4 0.944988 0
-  5 0.999988 5.22439e-06
-  6 109.47 0.000490139
----------------- Step    91000 ----- CPU =    262.6958 (sec) ----------------
-TotEng   =     -3429.9826 KinEng   =       610.7874 Temp     =       281.9814 
-PotEng   =     -4040.7700 E_bond   =         0.3281 E_angle  =         2.0697 
-E_dihed  =         0.5012 E_impro  =         0.0000 E_vdwl   =       745.4361 
-E_coul   =     14891.3524 E_long   =    -19680.4575 Press    =      -290.0401 
-Volume   =     10822.7783 
-SHAKE stats (type/ave/delta) on step 92000
-  2 1.08992 3.77102e-06
-  4 0.944935 0
-  5 0.999931 9.68531e-06
-  6 109.47 0.00084647
----------------- Step    92000 ----- CPU =    265.6517 (sec) ----------------
-TotEng   =     -3382.1581 KinEng   =       644.7492 Temp     =       297.6606 
-PotEng   =     -4026.9073 E_bond   =         1.0238 E_angle  =         5.8733 
-E_dihed  =         2.7375 E_impro  =         0.0000 E_vdwl   =       753.6762 
-E_coul   =     14886.5722 E_long   =    -19676.7902 Press    =      -604.9844 
-Volume   =     11019.5662 
-SHAKE stats (type/ave/delta) on step 93000
-  2 1.09 1.3473e-06
-  4 0.945001 0
-  5 1 7.71025e-06
-  6 109.47 0.000644922
----------------- Step    93000 ----- CPU =    268.5894 (sec) ----------------
-TotEng   =     -3420.7784 KinEng   =       661.9272 Temp     =       305.5911 
-PotEng   =     -4082.7056 E_bond   =         0.9045 E_angle  =         4.1315 
-E_dihed  =         1.0381 E_impro  =         0.0000 E_vdwl   =       829.2145 
-E_coul   =     14762.1199 E_long   =    -19680.1141 Press    =       940.5116 
-Volume   =     11016.8081 
-SHAKE stats (type/ave/delta) on step 94000
-  2 1.09002 1.79815e-06
-  4 0.945018 0
-  5 1.00002 5.33201e-06
-  6 109.47 0.000476968
----------------- Step    94000 ----- CPU =    271.5746 (sec) ----------------
-TotEng   =     -3412.5170 KinEng   =       647.4332 Temp     =       298.8997 
-PotEng   =     -4059.9501 E_bond   =         0.1945 E_angle  =         2.7228 
-E_dihed  =         0.2839 E_impro  =         0.0000 E_vdwl   =       810.0743 
-E_coul   =     14804.4551 E_long   =    -19677.6808 Press    =       365.7137 
-Volume   =     11098.6935 
-SHAKE stats (type/ave/delta) on step 95000
-  2 1.08993 1.01037e-06
-  4 0.944943 0
-  5 0.999941 4.12993e-06
-  6 109.47 0.000378564
----------------- Step    95000 ----- CPU =    274.4468 (sec) ----------------
-TotEng   =     -3354.4992 KinEng   =       636.4184 Temp     =       293.8145 
-PotEng   =     -3990.9176 E_bond   =         0.2295 E_angle  =         4.3092 
-E_dihed  =         0.6261 E_impro  =         0.0000 E_vdwl   =       759.3081 
-E_coul   =     14922.1164 E_long   =    -19677.5069 Press    =        23.1500 
-Volume   =     11102.5199 
-SHAKE stats (type/ave/delta) on step 96000
-  2 1.09008 1.01167e-06
-  4 0.945072 0
-  5 1.00008 4.93322e-06
-  6 109.47 0.000440272
----------------- Step    96000 ----- CPU =    277.3217 (sec) ----------------
-TotEng   =     -3348.4792 KinEng   =       676.0427 Temp     =       312.1078 
-PotEng   =     -4024.5219 E_bond   =         0.8585 E_angle  =         3.5835 
-E_dihed  =         0.7186 E_impro  =         0.0000 E_vdwl   =       773.0317 
-E_coul   =     14875.7395 E_long   =    -19678.4538 Press    =       445.7100 
-Volume   =     10791.7290 
-SHAKE stats (type/ave/delta) on step 97000
-  2 1.08998 1.05054e-07
-  4 0.944982 0
-  5 0.999982 3.66225e-06
-  6 109.47 0.000401338
----------------- Step    97000 ----- CPU =    280.1605 (sec) ----------------
-TotEng   =     -3328.8212 KinEng   =       639.7520 Temp     =       295.3535 
-PotEng   =     -3968.5732 E_bond   =         0.8510 E_angle  =         3.2067 
-E_dihed  =         0.7074 E_impro  =         0.0000 E_vdwl   =       751.0631 
-E_coul   =     14957.3239 E_long   =    -19681.7253 Press    =       161.0313 
-Volume   =     11027.0073 
-SHAKE stats (type/ave/delta) on step 98000
-  2 1.08994 1.67952e-07
-  4 0.944946 0
-  5 0.999943 3.78697e-06
-  6 109.47 0.00041778
----------------- Step    98000 ----- CPU =    283.0201 (sec) ----------------
-TotEng   =     -3415.9242 KinEng   =       615.4725 Temp     =       284.1444 
-PotEng   =     -4031.3966 E_bond   =         0.0212 E_angle  =         2.5029 
-E_dihed  =         0.3566 E_impro  =         0.0000 E_vdwl   =       750.4847 
-E_coul   =     14892.0053 E_long   =    -19676.7674 Press    =      -688.2221 
-Volume   =     11028.7906 
-SHAKE stats (type/ave/delta) on step 99000
-  2 1.09006 1.3602e-06
-  4 0.94505 0
-  5 1.00005 1.05938e-05
-  6 109.47 0.000925092
----------------- Step    99000 ----- CPU =    285.6842 (sec) ----------------
-TotEng   =     -3375.8433 KinEng   =       622.1832 Temp     =       287.2425 
-PotEng   =     -3998.0265 E_bond   =         0.2948 E_angle  =         3.5949 
-E_dihed  =         0.8847 E_impro  =         0.0000 E_vdwl   =       717.8269 
-E_coul   =     14957.5577 E_long   =    -19678.1854 Press    =      -561.1277 
-Volume   =     10878.7141 
-SHAKE stats (type/ave/delta) on step 100000
-  2 1.08996 2.69869e-06
-  4 0.944969 0
-  5 0.999967 6.19999e-06
-  6 109.47 0.000807005
----------------- Step   100000 ----- CPU =    288.3450 (sec) ----------------
-TotEng   =     -3407.8985 KinEng   =       653.2829 Temp     =       301.6003 
-PotEng   =     -4061.1814 E_bond   =         0.5919 E_angle  =         1.3075 
-E_dihed  =         0.4663 E_impro  =         0.0000 E_vdwl   =       797.0183 
-E_coul   =     14817.1160 E_long   =    -19677.6815 Press    =       -42.8806 
-Volume   =     11094.0219 
-Loop time of 288.345 on 8 procs for 100000 steps with 1090 atoms
-
-Pair  time (%) = 132.56 (45.9726)
-Bond  time (%) = 0.371695 (0.128906)
-Kspce time (%) = 56.8942 (19.7313)
-Neigh time (%) = 19.3274 (6.70287)
-Comm  time (%) = 29.0317 (10.0684)
-Outpt time (%) = 0.005382 (0.00186651)
-Other time (%) = 50.1551 (17.3941)
-
-FFT time (% of Kspce) = 10.4211 (18.3166)
-FFT Gflps 3d (1d only) = 5.26221 34.9488
-
-Nlocal:    136.25 ave 149 max 128 min
-Histogram: 3 0 1 1 0 0 1 0 1 1
-Nghost:    4108.62 ave 4165 max 4069 min
-Histogram: 2 1 0 2 0 1 0 0 1 1
-Neighs:    48338.6 ave 54228 max 42652 min
-Histogram: 1 1 1 0 0 1 2 1 0 1
-
-Total # of neighbors = 386709
-Ave neighs/atom = 354.779
-Ave special neighs/atom = 2.05872
-Neighbor list builds = 8245
-Dangerous builds = 1259
-reset_timestep 0
-
-
-variable dlambda equal -1.0
-variable minusdl equal 1.0
-variable dq1 equal  0.145*v_dlambda+0.180*v_dlambda
-variable dq2 equal  0.180*v_dlambda
-variable dq3 equal -0.060*v_dlambda
-variable dq4 equal  0.040*v_dlambda-0.060*v_dlambda
-variable dq5 equal -0.683*v_dlambda
-variable dq6 equal  0.418*v_dlambda
-
-compute cFEP all fep ${temp}     pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusdl     pair lj/cut/coul/long/soft lambda 3 4 v_minusdl     pair lj/cut/coul/long/soft lambda 4 6 v_dlambda     pair lj/cut/coul/long/soft lambda 5*6 7*8 v_dlambda     atom charge 1 v_dq1     atom charge 2 v_dq2     atom charge 3 v_dq3     atom charge 4 v_dq4     atom charge 5 v_dq5     atom charge 6 v_dq6
-compute cFEP all fep 300     pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusdl     pair lj/cut/coul/long/soft lambda 3 4 v_minusdl     pair lj/cut/coul/long/soft lambda 4 6 v_dlambda     pair lj/cut/coul/long/soft lambda 5*6 7*8 v_dlambda     atom charge 1 v_dq1     atom charge 2 v_dq2     atom charge 3 v_dq3     atom charge 4 v_dq4     atom charge 5 v_dq5     atom charge 6 v_dq6
-
-fix fFEP all ave/time 1 1 100 c_cFEP[1] c_cFEP[2] file bar10.lmp
-
-# compute cRDF all rdf 100 1 1
-# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector
-
-# compute cMSD all msd
-# fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
-
-dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
-dump dCONF all custom 5000 dump.lammpstrj id mol type element x y z ix iy iz
-dump_modify dCONF element C C H H O H H O
-
-# restart ${nrestart} restart.*.lmp
-
-run ${nsteps}
-run 500000
-PPPM initialization ...
-  G vector (1/distance) = 0.267182
-  grid = 12 12 12
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.0263733
-  estimated relative force accuracy = 7.94223e-05
-  using double precision FFTs
-  3d grid and FFT values/proc = 2197 288
-FEP settings ...
-  temperature = 300.000000
-  tail no
-  lj/cut/coul/long/soft lambda 2-3 7-8
-  lj/cut/coul/long/soft lambda 3-3 4-4
-  lj/cut/coul/long/soft lambda 4-4 6-6
-  lj/cut/coul/long/soft lambda 5-6 7-8
-  1-1 charge
-  2-2 charge
-  3-3 charge
-  4-4 charge
-  5-5 charge
-  6-6 charge
-SHAKE stats (type/ave/delta) on step 0
-  2 1.08996 2.69869e-06
-  4 0.944969 0
-  5 0.999967 6.19999e-06
-  6 109.47 0.000807005
-Memory usage per processor = 10.7327 Mbytes
----------------- Step        0 ----- CPU =      0.0000 (sec) ----------------
-TotEng   =     -3407.5113 KinEng   =       653.2829 Temp     =       301.6003 
-PotEng   =     -4060.7942 E_bond   =         0.5919 E_angle  =         1.3075 
-E_dihed  =         0.4663 E_impro  =         0.0000 E_vdwl   =       797.0183 
-E_coul   =     14597.1521 E_long   =    -19457.3304 Press    =       -46.0787 
-Volume   =     11094.0219 
-SHAKE stats (type/ave/delta) on step 1000
-  2 1.08991 2.86034e-06
-  4 0.944923 0
-  5 0.99992 5.27508e-06
-  6 109.47 0.000727396
----------------- Step     1000 ----- CPU =      2.5025 (sec) ----------------
-TotEng   =     -3318.9244 KinEng   =       642.0233 Temp     =       296.4021 
-PotEng   =     -3960.9477 E_bond   =         0.2731 E_angle  =         3.5021 
-E_dihed  =         0.0483 E_impro  =         0.0000 E_vdwl   =       779.1123 
-E_coul   =     14713.8064 E_long   =    -19457.6900 Press    =       889.8975 
-Volume   =     10997.4875 
-SHAKE stats (type/ave/delta) on step 2000
-  2 1.08996 4.43431e-08
-  4 0.944966 0
-  5 0.999964 4.07137e-06
-  6 109.47 0.000378421
----------------- Step     2000 ----- CPU =      5.0189 (sec) ----------------
-TotEng   =     -3406.6187 KinEng   =       633.0691 Temp     =       292.2682 
-PotEng   =     -4039.6877 E_bond   =         0.5340 E_angle  =         2.0809 
-E_dihed  =         1.2988 E_impro  =         0.0000 E_vdwl   =       725.6150 
-E_coul   =     14686.8452 E_long   =    -19456.0616 Press    =     -1154.9849 
-Volume   =     10930.8493 
-SHAKE stats (type/ave/delta) on step 3000
-  2 1.08985 8.07375e-07
-  4 0.944872 0
-  5 0.999865 4.82875e-06
-  6 109.47 0.000417307
----------------- Step     3000 ----- CPU =      7.5118 (sec) ----------------
-TotEng   =     -3417.8095 KinEng   =       615.9509 Temp     =       284.3653 
-PotEng   =     -4033.7603 E_bond   =         0.3690 E_angle  =         2.4896 
-E_dihed  =         0.1996 E_impro  =         0.0000 E_vdwl   =       789.3834 
-E_coul   =     14630.7433 E_long   =    -19456.9452 Press    =      -299.2154 
-Volume   =     11192.0050 
-SHAKE stats (type/ave/delta) on step 4000
-  2 1.08997 4.01996e-07
-  4 0.944971 0
-  5 0.99997 5.46017e-06
-  6 109.47 0.000472908
----------------- Step     4000 ----- CPU =     10.0685 (sec) ----------------
-TotEng   =     -3315.9587 KinEng   =       687.1923 Temp     =       317.2552 
-PotEng   =     -4003.1510 E_bond   =         0.7548 E_angle  =         3.7963 
-E_dihed  =         1.9326 E_impro  =         0.0000 E_vdwl   =       789.5297 
-E_coul   =     14656.1580 E_long   =    -19455.3224 Press    =       886.9940 
-Volume   =     10885.2231 
-SHAKE stats (type/ave/delta) on step 5000
-  2 1.09005 2.35102e-07
-  4 0.945039 0
-  5 1.00004 4.94195e-06
-  6 109.47 0.000468196
----------------- Step     5000 ----- CPU =     12.6148 (sec) ----------------
-TotEng   =     -3368.8098 KinEng   =       642.7022 Temp     =       296.7155 
-PotEng   =     -4011.5120 E_bond   =         0.2283 E_angle  =         2.4538 
-E_dihed  =         0.7299 E_impro  =         0.0000 E_vdwl   =       735.4340 
-E_coul   =     14710.3111 E_long   =    -19460.6690 Press    =      -349.7898 
-Volume   =     10788.7886 
-SHAKE stats (type/ave/delta) on step 6000
-  2 1.09001 9.37939e-07
-  4 0.945012 0
-  5 1.00001 4.32904e-06
-  6 109.47 0.000493244
----------------- Step     6000 ----- CPU =     15.2085 (sec) ----------------
-TotEng   =     -3451.4131 KinEng   =       638.6037 Temp     =       294.8234 
-PotEng   =     -4090.0168 E_bond   =         1.3692 E_angle  =         4.1702 
-E_dihed  =         0.2448 E_impro  =         0.0000 E_vdwl   =       772.1334 
-E_coul   =     14590.5309 E_long   =    -19458.4653 Press    =      -584.2322 
-Volume   =     10954.6249 
-SHAKE stats (type/ave/delta) on step 7000
-  2 1.08991 1.83687e-06
-  4 0.944922 0
-  5 0.999918 8.36035e-06
-  6 109.47 0.000516186
----------------- Step     7000 ----- CPU =     17.7916 (sec) ----------------
-TotEng   =     -3376.1023 KinEng   =       639.3765 Temp     =       295.1801 
-PotEng   =     -4015.4789 E_bond   =         0.2985 E_angle  =         4.1197 
-E_dihed  =         0.8725 E_impro  =         0.0000 E_vdwl   =       793.7104 
-E_coul   =     14643.4914 E_long   =    -19457.9712 Press    =       383.3434 
-Volume   =     11110.5967 
-SHAKE stats (type/ave/delta) on step 8000
-  2 1.09002 4.36628e-06
-  4 0.945019 0
-  5 1.00002 1.24097e-05
-  6 109.47 0.00156843
----------------- Step     8000 ----- CPU =     20.6105 (sec) ----------------
-TotEng   =     -3396.4642 KinEng   =       658.1756 Temp     =       303.8591 
-PotEng   =     -4054.6399 E_bond   =         0.4159 E_angle  =         3.2277 
-E_dihed  =         0.6385 E_impro  =         0.0000 E_vdwl   =       732.2328 
-E_coul   =     14668.7169 E_long   =    -19459.8718 Press    =      -853.0950 
-Volume   =     10848.6232 
-SHAKE stats (type/ave/delta) on step 9000
-  2 1.09004 3.76703e-07
-  4 0.945033 0
-  5 1.00004 4.42284e-06
-  6 109.47 0.000463924
----------------- Step     9000 ----- CPU =     23.3869 (sec) ----------------
-TotEng   =     -3405.4257 KinEng   =       658.1784 Temp     =       303.8604 
-PotEng   =     -4063.6041 E_bond   =         0.2683 E_angle  =         4.5446 
-E_dihed  =         1.3993 E_impro  =         0.0000 E_vdwl   =       769.2478 
-E_coul   =     14621.1022 E_long   =    -19460.1663 Press    =       531.0024 
-Volume   =     10555.4218 
-SHAKE stats (type/ave/delta) on step 10000
-  2 1.09002 7.32086e-07
-  4 0.945018 0
-  5 1.00002 5.22938e-06
-  6 109.47 0.000484547
----------------- Step    10000 ----- CPU =     26.2266 (sec) ----------------
-TotEng   =     -3304.6518 KinEng   =       636.5059 Temp     =       293.8549 
-PotEng   =     -3941.1577 E_bond   =         1.0165 E_angle  =         2.1563 
-E_dihed  =         0.4514 E_impro  =         0.0000 E_vdwl   =       749.2879 
-E_coul   =     14762.4681 E_long   =    -19456.5380 Press    =      -255.3020 
-Volume   =     11296.1924 
-SHAKE stats (type/ave/delta) on step 11000
-  2 1.09005 7.39059e-06
-  4 0.945043 0
-  5 1.00005 1.07999e-05
-  6 109.47 0.00129422
----------------- Step    11000 ----- CPU =     28.9520 (sec) ----------------
-TotEng   =     -3368.3580 KinEng   =       634.6226 Temp     =       292.9854 
-PotEng   =     -4002.9806 E_bond   =         0.1065 E_angle  =         2.6623 
-E_dihed  =         2.8316 E_impro  =         0.0000 E_vdwl   =       723.8381 
-E_coul   =     14725.2279 E_long   =    -19457.6470 Press    =      -804.9535 
-Volume   =     11163.4213 
-SHAKE stats (type/ave/delta) on step 12000
-  2 1.09011 2.59958e-06
-  4 0.945099 0
-  5 1.00011 9.08006e-06
-  6 109.47 0.000664601
----------------- Step    12000 ----- CPU =     31.7106 (sec) ----------------
-TotEng   =     -3431.7311 KinEng   =       647.9695 Temp     =       299.1473 
-PotEng   =     -4079.7006 E_bond   =         0.0273 E_angle  =         1.9433 
-E_dihed  =         1.8367 E_impro  =         0.0000 E_vdwl   =       788.9009 
-E_coul   =     14587.4785 E_long   =    -19459.8873 Press    =        28.1376 
-Volume   =     10980.8138 
-SHAKE stats (type/ave/delta) on step 13000
-  2 1.09 1.83421e-06
-  4 0.944997 0
-  5 0.999997 8.18028e-06
-  6 109.47 0.000775306
----------------- Step    13000 ----- CPU =     34.4953 (sec) ----------------
-TotEng   =     -3387.7585 KinEng   =       658.0676 Temp     =       303.8092 
-PotEng   =     -4045.8261 E_bond   =         0.2250 E_angle  =         3.6494 
-E_dihed  =         1.0396 E_impro  =         0.0000 E_vdwl   =       743.6230 
-E_coul   =     14668.0665 E_long   =    -19462.4296 Press    =      -382.7643 
-Volume   =     10730.4027 
-SHAKE stats (type/ave/delta) on step 14000
-  2 1.08985 1.77394e-07
-  4 0.944873 0
-  5 0.999867 4.49842e-06
-  6 109.47 0.000362089
----------------- Step    14000 ----- CPU =     37.2845 (sec) ----------------
-TotEng   =     -3354.6105 KinEng   =       678.4798 Temp     =       313.2329 
-PotEng   =     -4033.0903 E_bond   =         1.4436 E_angle  =         3.6907 
-E_dihed  =         0.0652 E_impro  =         0.0000 E_vdwl   =       800.9310 
-E_coul   =     14622.2069 E_long   =    -19461.4278 Press    =       499.2205 
-Volume   =     10981.1511 
-SHAKE stats (type/ave/delta) on step 15000
-  2 1.08996 8.43306e-07
-  4 0.944969 0
-  5 0.999968 4.46159e-06
-  6 109.47 0.000390196
----------------- Step    15000 ----- CPU =     40.1189 (sec) ----------------
-TotEng   =     -3335.1763 KinEng   =       641.2657 Temp     =       296.0523 
-PotEng   =     -3976.4420 E_bond   =         0.4430 E_angle  =         3.6310 
-E_dihed  =         1.2825 E_impro  =         0.0000 E_vdwl   =       758.7197 
-E_coul   =     14716.9384 E_long   =    -19457.4566 Press    =       149.4820 
-Volume   =     11056.6272 
-SHAKE stats (type/ave/delta) on step 16000
-  2 1.08994 2.59424e-06
-  4 0.944953 0
-  5 0.999948 6.368e-06
-  6 109.47 0.000443174
----------------- Step    16000 ----- CPU =     42.9367 (sec) ----------------
-TotEng   =     -3348.5365 KinEng   =       645.7195 Temp     =       298.1085 
-PotEng   =     -3994.2560 E_bond   =         1.0574 E_angle  =         5.3601 
-E_dihed  =         0.3283 E_impro  =         0.0000 E_vdwl   =       712.9934 
-E_coul   =     14742.8813 E_long   =    -19456.8765 Press    =      -971.6709 
-Volume   =     11031.0894 
-SHAKE stats (type/ave/delta) on step 17000
-  2 1.08992 1.3692e-06
-  4 0.944928 0
-  5 0.999925 5.49742e-06
-  6 109.47 0.000432455
----------------- Step    17000 ----- CPU =     45.6226 (sec) ----------------
-TotEng   =     -3356.9063 KinEng   =       651.5455 Temp     =       300.7982 
-PotEng   =     -4008.4518 E_bond   =         0.0111 E_angle  =         3.7515 
-E_dihed  =         1.3631 E_impro  =         0.0000 E_vdwl   =       769.2681 
-E_coul   =     14675.8479 E_long   =    -19458.6935 Press    =       156.0789 
-Volume   =     10978.2236 
-SHAKE stats (type/ave/delta) on step 18000
-  2 1.08997 1.10148e-06
-  4 0.944976 0
-  5 0.999974 6.53282e-06
-  6 109.47 0.000616405
----------------- Step    18000 ----- CPU =     48.3258 (sec) ----------------
-TotEng   =     -3468.6444 KinEng   =       613.0648 Temp     =       283.0329 
-PotEng   =     -4081.7092 E_bond   =         0.2618 E_angle  =         5.3484 
-E_dihed  =         0.3582 E_impro  =         0.0000 E_vdwl   =       770.3022 
-E_coul   =     14601.1964 E_long   =    -19459.1762 Press    =       -95.2168 
-Volume   =     10755.8585 
-SHAKE stats (type/ave/delta) on step 19000
-  2 1.09003 5.11003e-06
-  4 0.94503 0
-  5 1.00003 1.36426e-05
-  6 109.47 0.00101638
----------------- Step    19000 ----- CPU =     51.1740 (sec) ----------------
-TotEng   =     -3343.3280 KinEng   =       686.3657 Temp     =       316.8736 
-PotEng   =     -4029.6936 E_bond   =         0.8336 E_angle  =         4.5757 
-E_dihed  =         0.1716 E_impro  =         0.0000 E_vdwl   =       803.4159 
-E_coul   =     14619.6202 E_long   =    -19458.3107 Press    =       574.2245 
-Volume   =     10972.2012 
-SHAKE stats (type/ave/delta) on step 20000
-  2 1.0901 2.58693e-06
-  4 0.945083 0
-  5 1.00009 1.01775e-05
-  6 109.47 0.000815342
----------------- Step    20000 ----- CPU =     53.8900 (sec) ----------------
-TotEng   =     -3365.7533 KinEng   =       667.7507 Temp     =       308.2796 
-PotEng   =     -4033.5039 E_bond   =         0.8223 E_angle  =         5.9010 
-E_dihed  =         2.2739 E_impro  =         0.0000 E_vdwl   =       790.6769 
-E_coul   =     14626.7007 E_long   =    -19459.8788 Press    =       703.1253 
-Volume   =     10869.2032 
-SHAKE stats (type/ave/delta) on step 21000
-  2 1.08996 1.20591e-06
-  4 0.944965 0
-  5 0.999964 5.3852e-06
-  6 109.47 0.000500488
----------------- Step    21000 ----- CPU =     56.5754 (sec) ----------------
-TotEng   =     -3366.7092 KinEng   =       638.1340 Temp     =       294.6065 
-PotEng   =     -4004.8433 E_bond   =         1.0000 E_angle  =         3.5280 
-E_dihed  =         0.3870 E_impro  =         0.0000 E_vdwl   =       778.7685 
-E_coul   =     14671.6730 E_long   =    -19460.1996 Press    =       441.9289 
-Volume   =     10928.7605 
-SHAKE stats (type/ave/delta) on step 22000
-  2 1.08998 2.80205e-06
-  4 0.944982 0
-  5 0.999982 4.48465e-06
-  6 109.47 0.000507136
----------------- Step    22000 ----- CPU =     59.2703 (sec) ----------------
-TotEng   =     -3468.4374 KinEng   =       638.2890 Temp     =       294.6781 
-PotEng   =     -4106.7264 E_bond   =         0.4968 E_angle  =         4.4275 
-E_dihed  =         2.5980 E_impro  =         0.0000 E_vdwl   =       797.1141 
-E_coul   =     14550.3392 E_long   =    -19461.7020 Press    =        59.3523 
-Volume   =     10752.7457 
-SHAKE stats (type/ave/delta) on step 23000
-  2 1.09013 2.52278e-06
-  4 0.945107 0
-  5 1.00012 8.91879e-06
-  6 109.47 0.00077015
----------------- Step    23000 ----- CPU =     61.9889 (sec) ----------------
-TotEng   =     -3435.7592 KinEng   =       631.5626 Temp     =       291.5727 
-PotEng   =     -4067.3218 E_bond   =         0.7214 E_angle  =         4.3701 
-E_dihed  =         0.6844 E_impro  =         0.0000 E_vdwl   =       805.8244 
-E_coul   =     14578.6922 E_long   =    -19457.6142 Press    =       572.5981 
-Volume   =     10783.4538 
-SHAKE stats (type/ave/delta) on step 24000
-  2 1.09003 2.58117e-06
-  4 0.94503 0
-  5 1.00003 6.56793e-06
-  6 109.47 0.000549671
----------------- Step    24000 ----- CPU =     64.6486 (sec) ----------------
-TotEng   =     -3372.2991 KinEng   =       645.6266 Temp     =       298.0656 
-PotEng   =     -4017.9257 E_bond   =         1.2082 E_angle  =         7.4418 
-E_dihed  =         0.3331 E_impro  =         0.0000 E_vdwl   =       771.2964 
-E_coul   =     14662.2438 E_long   =    -19460.4489 Press    =       -21.5564 
-Volume   =     11072.4599 
-SHAKE stats (type/ave/delta) on step 25000
-  2 1.09012 2.09489e-06
-  4 0.945098 0
-  5 1.00011 1.18377e-05
-  6 109.47 0.00143318
----------------- Step    25000 ----- CPU =     67.2037 (sec) ----------------
-TotEng   =     -3335.8979 KinEng   =       669.7432 Temp     =       309.1995 
-PotEng   =     -4005.6411 E_bond   =         0.1217 E_angle  =         4.0858 
-E_dihed  =         0.1767 E_impro  =         0.0000 E_vdwl   =       712.5505 
-E_coul   =     14733.0772 E_long   =    -19455.6530 Press    =      -987.8143 
-Volume   =     11074.0277 
-SHAKE stats (type/ave/delta) on step 26000
-  2 1.09003 1.3376e-06
-  4 0.94503 1.11022e-15
-  5 1.00003 4.65522e-06
-  6 109.47 0.000418445
----------------- Step    26000 ----- CPU =     69.8037 (sec) ----------------
-TotEng   =     -3347.9772 KinEng   =       647.2756 Temp     =       298.8269 
-PotEng   =     -3995.2528 E_bond   =         4.1809 E_angle  =         4.6999 
-E_dihed  =         1.1877 E_impro  =         0.0000 E_vdwl   =       768.8518 
-E_coul   =     14684.4898 E_long   =    -19458.6628 Press    =      -562.6427 
-Volume   =     11312.8216 
-SHAKE stats (type/ave/delta) on step 27000
-  2 1.08985 1.34596e-06
-  4 0.944873 1.22125e-15
-  5 0.999866 4.9645e-06
-  6 109.47 0.000493273
----------------- Step    27000 ----- CPU =     72.4560 (sec) ----------------
-TotEng   =     -3442.1071 KinEng   =       642.7423 Temp     =       296.7340 
-PotEng   =     -4084.8494 E_bond   =         0.7242 E_angle  =         3.7015 
-E_dihed  =         2.4393 E_impro  =         0.0000 E_vdwl   =       767.3056 
-E_coul   =     14600.7542 E_long   =    -19459.7742 Press    =      -353.9820 
-Volume   =     10945.7686 
-SHAKE stats (type/ave/delta) on step 28000
-  2 1.09001 4.50414e-06
-  4 0.945007 0
-  5 1.00001 1.09243e-05
-  6 109.47 0.000935067
----------------- Step    28000 ----- CPU =     75.1069 (sec) ----------------
-TotEng   =     -3407.1561 KinEng   =       630.3013 Temp     =       290.9904 
-PotEng   =     -4037.4574 E_bond   =         0.9591 E_angle  =         3.8930 
-E_dihed  =         0.1873 E_impro  =         0.0000 E_vdwl   =       799.5770 
-E_coul   =     14617.6712 E_long   =    -19459.7449 Press    =       718.5693 
-Volume   =     10775.9052 
-SHAKE stats (type/ave/delta) on step 29000
-  2 1.09011 3.62794e-06
-  4 0.94509 0
-  5 1.0001 9.33571e-06
-  6 109.47 0.000677831
----------------- Step    29000 ----- CPU =     77.8751 (sec) ----------------
-TotEng   =     -3338.0746 KinEng   =       662.0759 Temp     =       305.6597 
-PotEng   =     -4000.1504 E_bond   =         1.0800 E_angle  =         4.9436 
-E_dihed  =         0.1952 E_impro  =         0.0000 E_vdwl   =       701.4060 
-E_coul   =     14752.3177 E_long   =    -19460.0929 Press    =     -1077.7726 
-Volume   =     10953.5820 
-SHAKE stats (type/ave/delta) on step 30000
-  2 1.08992 2.17608e-06
-  4 0.94493 0
-  5 0.999925 8.28655e-06
-  6 109.47 0.000828979
----------------- Step    30000 ----- CPU =     80.6369 (sec) ----------------
-TotEng   =     -3377.6715 KinEng   =       664.7482 Temp     =       306.8934 
-PotEng   =     -4042.4197 E_bond   =         1.0688 E_angle  =         6.1364 
-E_dihed  =         1.6290 E_impro  =         0.0000 E_vdwl   =       739.8880 
-E_coul   =     14667.9889 E_long   =    -19459.1308 Press    =      -686.8925 
-Volume   =     11020.7940 
-SHAKE stats (type/ave/delta) on step 31000
-  2 1.08994 4.06887e-07
-  4 0.944945 0
-  5 0.999942 4.97605e-06
-  6 109.47 0.000482166
----------------- Step    31000 ----- CPU =     83.3350 (sec) ----------------
-TotEng   =     -3402.6346 KinEng   =       655.3352 Temp     =       302.5478 
-PotEng   =     -4057.9698 E_bond   =         0.3119 E_angle  =         5.6852 
-E_dihed  =         0.7224 E_impro  =         0.0000 E_vdwl   =       728.0504 
-E_coul   =     14665.6667 E_long   =    -19458.4064 Press    =     -1572.0479 
-Volume   =     11236.6005 
-SHAKE stats (type/ave/delta) on step 32000
-  2 1.09016 1.44671e-06
-  4 0.945137 0
-  5 1.00015 4.70134e-06
-  6 109.47 0.00045678
----------------- Step    32000 ----- CPU =     85.9629 (sec) ----------------
-TotEng   =     -3428.1818 KinEng   =       648.1793 Temp     =       299.2441 
-PotEng   =     -4076.3611 E_bond   =         0.9152 E_angle  =         2.6053 
-E_dihed  =         0.2064 E_impro  =         0.0000 E_vdwl   =       800.1271 
-E_coul   =     14578.4717 E_long   =    -19458.6868 Press    =      -176.9094 
-Volume   =     11058.5461 
-SHAKE stats (type/ave/delta) on step 33000
-  2 1.09005 1.26356e-06
-  4 0.945048 0
-  5 1.00005 5.44693e-06
-  6 109.47 0.000528968
----------------- Step    33000 ----- CPU =     88.6726 (sec) ----------------
-TotEng   =     -3431.2781 KinEng   =       653.6342 Temp     =       301.7625 
-PotEng   =     -4084.9122 E_bond   =         0.8547 E_angle  =         3.5956 
-E_dihed  =         0.6765 E_impro  =         0.0000 E_vdwl   =       842.5959 
-E_coul   =     14527.2755 E_long   =    -19459.9105 Press    =      1516.7569 
-Volume   =     10662.7269 
-SHAKE stats (type/ave/delta) on step 34000
-  2 1.08996 6.12058e-06
-  4 0.944966 0
-  5 0.999966 1.08947e-05
-  6 109.47 0.00103035
----------------- Step    34000 ----- CPU =     91.4547 (sec) ----------------
-TotEng   =     -3383.3754 KinEng   =       661.4804 Temp     =       305.3848 
-PotEng   =     -4044.8558 E_bond   =         0.1509 E_angle  =         4.8309 
-E_dihed  =         1.0020 E_impro  =         0.0000 E_vdwl   =       757.3784 
-E_coul   =     14653.7528 E_long   =    -19461.9708 Press    =       -56.3195 
-Volume   =     10882.2022 
-SHAKE stats (type/ave/delta) on step 35000
-  2 1.08995 1.23618e-06
-  4 0.944955 0
-  5 0.999953 4.99932e-06
-  6 109.47 0.000415634
----------------- Step    35000 ----- CPU =     94.0986 (sec) ----------------
-TotEng   =     -3370.2061 KinEng   =       655.0090 Temp     =       302.3972 
-PotEng   =     -4025.2151 E_bond   =         0.6891 E_angle  =         6.9487 
-E_dihed  =         0.6480 E_impro  =         0.0000 E_vdwl   =       778.2936 
-E_coul   =     14648.5235 E_long   =    -19460.3180 Press    =       314.5170 
-Volume   =     10969.0317 
-SHAKE stats (type/ave/delta) on step 36000
-  2 1.09006 2.37901e-06
-  4 0.94505 0
-  5 1.00005 9.26398e-06
-  6 109.47 0.00111314
----------------- Step    36000 ----- CPU =     96.7416 (sec) ----------------
-TotEng   =     -3370.8913 KinEng   =       634.7677 Temp     =       293.0524 
-PotEng   =     -4005.6590 E_bond   =         0.1077 E_angle  =         8.8680 
-E_dihed  =         0.4974 E_impro  =         0.0000 E_vdwl   =       734.7716 
-E_coul   =     14707.3179 E_long   =    -19457.2216 Press    =      -896.1274 
-Volume   =     11159.3180 
-SHAKE stats (type/ave/delta) on step 37000
-  2 1.08999 5.02833e-06
-  4 0.944993 0
-  5 0.999993 8.35116e-06
-  6 109.47 0.000701332
----------------- Step    37000 ----- CPU =     99.3614 (sec) ----------------
-TotEng   =     -3352.2945 KinEng   =       635.1651 Temp     =       293.2359 
-PotEng   =     -3987.4595 E_bond   =         0.0403 E_angle  =         5.2808 
-E_dihed  =         0.5921 E_impro  =         0.0000 E_vdwl   =       789.3409 
-E_coul   =     14677.6801 E_long   =    -19460.3938 Press    =      1057.3684 
-Volume   =     10664.9370 
-SHAKE stats (type/ave/delta) on step 38000
-  2 1.09003 3.94995e-06
-  4 0.945028 0
-  5 1.00003 1.51754e-05
-  6 109.47 0.00102413
----------------- Step    38000 ----- CPU =    102.1049 (sec) ----------------
-TotEng   =     -3385.3221 KinEng   =       664.8906 Temp     =       306.9592 
-PotEng   =     -4050.2127 E_bond   =         0.1848 E_angle  =         6.0440 
-E_dihed  =         0.7307 E_impro  =         0.0000 E_vdwl   =       813.5776 
-E_coul   =     14587.8381 E_long   =    -19458.5878 Press    =       783.2826 
-Volume   =     10880.3770 
-SHAKE stats (type/ave/delta) on step 39000
-  2 1.09 1.47559e-06
-  4 0.945 0
-  5 1 6.65762e-06
-  6 109.47 0.000622746
----------------- Step    39000 ----- CPU =    104.7857 (sec) ----------------
-TotEng   =     -3432.9995 KinEng   =       658.8085 Temp     =       304.1513 
-PotEng   =     -4091.8080 E_bond   =         0.0859 E_angle  =         3.4368 
-E_dihed  =         1.2156 E_impro  =         0.0000 E_vdwl   =       767.5992 
-E_coul   =     14595.8603 E_long   =    -19460.0058 Press    =      -401.9304 
-Volume   =     10909.1133 
-SHAKE stats (type/ave/delta) on step 40000
-  2 1.08998 1.14431e-05
-  4 0.944981 0
-  5 0.99998 1.80032e-05
-  6 109.47 0.00189557
----------------- Step    40000 ----- CPU =    107.4176 (sec) ----------------
-TotEng   =     -3390.6367 KinEng   =       619.4983 Temp     =       286.0030 
-PotEng   =     -4010.1350 E_bond   =         0.1729 E_angle  =         6.5083 
-E_dihed  =         1.5484 E_impro  =         0.0000 E_vdwl   =       750.3972 
-E_coul   =     14689.9483 E_long   =    -19458.7101 Press    =      -386.5781 
-Volume   =     11021.6682 
-SHAKE stats (type/ave/delta) on step 41000
-  2 1.0901 1.45817e-06
-  4 0.94509 0
-  5 1.0001 4.08037e-06
-  6 109.47 0.000465284
----------------- Step    41000 ----- CPU =    110.3193 (sec) ----------------
-TotEng   =     -3382.5589 KinEng   =       673.4930 Temp     =       310.9306 
-PotEng   =     -4056.0519 E_bond   =         1.5141 E_angle  =         8.2441 
-E_dihed  =         0.3465 E_impro  =         0.0000 E_vdwl   =       787.7267 
-E_coul   =     14603.5744 E_long   =    -19457.4577 Press    =       138.3198 
-Volume   =     10825.3092 
-SHAKE stats (type/ave/delta) on step 42000
-  2 1.09007 2.34079e-06
-  4 0.945064 0
-  5 1.00007 8.13794e-06
-  6 109.47 0.000540887
----------------- Step    42000 ----- CPU =    113.0254 (sec) ----------------
-TotEng   =     -3430.9403 KinEng   =       623.3308 Temp     =       287.7724 
-PotEng   =     -4054.2711 E_bond   =         0.0667 E_angle  =         5.2219 
-E_dihed  =         0.2314 E_impro  =         0.0000 E_vdwl   =       722.1525 
-E_coul   =     14677.1788 E_long   =    -19459.1224 Press    =     -1390.0730 
-Volume   =     11122.5268 
-SHAKE stats (type/ave/delta) on step 43000
-  2 1.09006 1.20007e-06
-  4 0.94505 0
-  5 1.00005 5.43429e-06
-  6 109.47 0.000423773
----------------- Step    43000 ----- CPU =    115.6519 (sec) ----------------
-TotEng   =     -3377.3897 KinEng   =       672.9942 Temp     =       310.7004 
-PotEng   =     -4050.3839 E_bond   =         0.6672 E_angle  =         3.5586 
-E_dihed  =         0.3698 E_impro  =         0.0000 E_vdwl   =       793.2172 
-E_coul   =     14608.8140 E_long   =    -19457.0108 Press    =       583.0815 
-Volume   =     10689.8141 
-SHAKE stats (type/ave/delta) on step 44000
-  2 1.08989 3.56915e-07
-  4 0.944901 0
-  5 0.999896 3.74347e-06
-  6 109.47 0.000349304
----------------- Step    44000 ----- CPU =    118.3158 (sec) ----------------
-TotEng   =     -3439.8148 KinEng   =       622.0235 Temp     =       287.1688 
-PotEng   =     -4061.8383 E_bond   =         2.6072 E_angle  =         3.6429 
-E_dihed  =         0.1781 E_impro  =         0.0000 E_vdwl   =       782.4489 
-E_coul   =     14608.1907 E_long   =    -19458.9060 Press    =      -507.8767 
-Volume   =     10997.8569 
-SHAKE stats (type/ave/delta) on step 45000
-  2 1.09006 6.58358e-07
-  4 0.94505 0
-  5 1.00005 5.23162e-06
-  6 109.47 0.000426945
----------------- Step    45000 ----- CPU =    121.0589 (sec) ----------------
-TotEng   =     -3338.9585 KinEng   =       673.5168 Temp     =       310.9417 
-PotEng   =     -4012.4753 E_bond   =         0.9605 E_angle  =         5.7651 
-E_dihed  =         0.3545 E_impro  =         0.0000 E_vdwl   =       733.2167 
-E_coul   =     14705.4500 E_long   =    -19458.2221 Press    =      -673.3425 
-Volume   =     10959.0180 
-SHAKE stats (type/ave/delta) on step 46000
-  2 1.09 1.35911e-06
-  4 0.945004 0
-  5 1 5.67245e-06
-  6 109.47 0.000500321
----------------- Step    46000 ----- CPU =    123.7550 (sec) ----------------
-TotEng   =     -3349.9303 KinEng   =       654.1372 Temp     =       301.9947 
-PotEng   =     -4004.0675 E_bond   =         0.0150 E_angle  =         8.3109 
-E_dihed  =         0.3168 E_impro  =         0.0000 E_vdwl   =       698.6464 
-E_coul   =     14745.8759 E_long   =    -19457.2325 Press    =      -985.1000 
-Volume   =     10832.9233 
-SHAKE stats (type/ave/delta) on step 47000
-  2 1.08993 1.91408e-06
-  4 0.944937 0
-  5 0.999935 8.50142e-06
-  6 109.47 0.000954052
----------------- Step    47000 ----- CPU =    126.4448 (sec) ----------------
-TotEng   =     -3420.9982 KinEng   =       630.0723 Temp     =       290.8847 
-PotEng   =     -4051.0704 E_bond   =         0.5397 E_angle  =         5.1748 
-E_dihed  =         0.6167 E_impro  =         0.0000 E_vdwl   =       777.1187 
-E_coul   =     14625.3807 E_long   =    -19459.9009 Press    =      -157.9330 
-Volume   =     10986.8962 
-SHAKE stats (type/ave/delta) on step 48000
-  2 1.08996 8.81428e-08
-  4 0.944965 0
-  5 0.999963 4.51948e-06
-  6 109.47 0.000355078
----------------- Step    48000 ----- CPU =    129.0937 (sec) ----------------
-TotEng   =     -3427.8287 KinEng   =       644.9928 Temp     =       297.7730 
-PotEng   =     -4072.8215 E_bond   =         0.7322 E_angle  =         3.9814 
-E_dihed  =         0.3030 E_impro  =         0.0000 E_vdwl   =       808.0235 
-E_coul   =     14572.3507 E_long   =    -19458.2123 Press    =       237.0890 
-Volume   =     11089.5102 
-SHAKE stats (type/ave/delta) on step 49000
-  2 1.09004 2.11432e-06
-  4 0.945034 0
-  5 1.00004 1.21115e-05
-  6 109.47 0.00154346
----------------- Step    49000 ----- CPU =    131.7597 (sec) ----------------
-TotEng   =     -3390.6116 KinEng   =       653.1301 Temp     =       301.5297 
-PotEng   =     -4043.7416 E_bond   =         1.0047 E_angle  =         3.4289 
-E_dihed  =         0.0804 E_impro  =         0.0000 E_vdwl   =       810.3710 
-E_coul   =     14599.4281 E_long   =    -19458.0548 Press    =       651.7026 
-Volume   =     11014.2427 
-SHAKE stats (type/ave/delta) on step 50000
-  2 1.09003 1.25268e-06
-  4 0.945024 0
-  5 1.00003 5.04659e-06
-  6 109.47 0.000502674
----------------- Step    50000 ----- CPU =    134.3767 (sec) ----------------
-TotEng   =     -3422.3507 KinEng   =       666.6946 Temp     =       307.7920 
-PotEng   =     -4089.0453 E_bond   =         0.7877 E_angle  =         3.1649 
-E_dihed  =         0.2278 E_impro  =         0.0000 E_vdwl   =       811.9928 
-E_coul   =     14556.0996 E_long   =    -19461.3180 Press    =       662.6054 
-Volume   =     10699.2273 
-SHAKE stats (type/ave/delta) on step 51000
-  2 1.09007 1.52039e-06
-  4 0.945064 0
-  5 1.00007 4.79124e-06
-  6 109.47 0.000504073
----------------- Step    51000 ----- CPU =    137.1281 (sec) ----------------
-TotEng   =     -3408.4805 KinEng   =       674.9501 Temp     =       311.6033 
-PotEng   =     -4083.4306 E_bond   =         0.3330 E_angle  =         1.9537 
-E_dihed  =         1.6797 E_impro  =         0.0000 E_vdwl   =       770.8063 
-E_coul   =     14601.9025 E_long   =    -19460.1059 Press    =         6.0304 
-Volume   =     10691.4561 
-SHAKE stats (type/ave/delta) on step 52000
-  2 1.08982 3.82363e-06
-  4 0.944848 0
-  5 0.999838 1.13329e-05
-  6 109.47 0.00107426
----------------- Step    52000 ----- CPU =    139.8759 (sec) ----------------
-TotEng   =     -3405.8461 KinEng   =       661.0572 Temp     =       305.1895 
-PotEng   =     -4066.9033 E_bond   =         0.1311 E_angle  =         2.1691 
-E_dihed  =         1.1920 E_impro  =         0.0000 E_vdwl   =       876.6274 
-E_coul   =     14507.6850 E_long   =    -19454.7079 Press    =      1672.1512 
-Volume   =     10969.8614 
-SHAKE stats (type/ave/delta) on step 53000
-  2 1.08992 3.06617e-07
-  4 0.944928 0
-  5 0.999925 5.61004e-06
-  6 109.47 0.000452829
----------------- Step    53000 ----- CPU =    142.7074 (sec) ----------------
-TotEng   =     -3390.9950 KinEng   =       655.9904 Temp     =       302.8502 
-PotEng   =     -4046.9853 E_bond   =         1.9612 E_angle  =         2.4054 
-E_dihed  =         0.3962 E_impro  =         0.0000 E_vdwl   =       765.8929 
-E_coul   =     14641.8036 E_long   =    -19459.4446 Press    =      -103.0180 
-Volume   =     10961.2734 
-SHAKE stats (type/ave/delta) on step 54000
-  2 1.0899 7.5935e-07
-  4 0.944914 2.44249e-15
-  5 0.999911 8.47221e-06
-  6 109.47 0.000562613
----------------- Step    54000 ----- CPU =    145.4623 (sec) ----------------
-TotEng   =     -3432.3089 KinEng   =       637.8781 Temp     =       294.4884 
-PotEng   =     -4070.1870 E_bond   =         0.3845 E_angle  =         2.6992 
-E_dihed  =         1.0127 E_impro  =         0.0000 E_vdwl   =       768.1502 
-E_coul   =     14620.0334 E_long   =    -19462.4671 Press    =      -126.7462 
-Volume   =     10847.6506 
-SHAKE stats (type/ave/delta) on step 55000
-  2 1.09009 9.18221e-07
-  4 0.945081 0
-  5 1.00009 6.38751e-06
-  6 109.47 0.00060746
----------------- Step    55000 ----- CPU =    148.2248 (sec) ----------------
-TotEng   =     -3391.2283 KinEng   =       647.2591 Temp     =       298.8193 
-PotEng   =     -4038.4874 E_bond   =         0.6519 E_angle  =         2.4592 
-E_dihed  =         0.6368 E_impro  =         0.0000 E_vdwl   =       771.0200 
-E_coul   =     14642.4995 E_long   =    -19455.7549 Press    =       -97.3754 
-Volume   =     10997.7122 
-SHAKE stats (type/ave/delta) on step 56000
-  2 1.0899 1.06346e-06
-  4 0.94491 1.11022e-15
-  5 0.999905 8.88047e-06
-  6 109.47 0.000867692
----------------- Step    56000 ----- CPU =    151.0550 (sec) ----------------
-TotEng   =     -3350.5277 KinEng   =       641.3803 Temp     =       296.1052 
-PotEng   =     -3991.9080 E_bond   =         0.6943 E_angle  =         3.4655 
-E_dihed  =         1.3776 E_impro  =         0.0000 E_vdwl   =       695.4608 
-E_coul   =     14764.7437 E_long   =    -19457.6499 Press    =     -1075.3121 
-Volume   =     10911.1866 
-SHAKE stats (type/ave/delta) on step 57000
-  2 1.09011 2.96633e-07
-  4 0.945099 0
-  5 1.0001 5.89082e-06
-  6 109.47 0.000502075
----------------- Step    57000 ----- CPU =    153.8729 (sec) ----------------
-TotEng   =     -3412.6143 KinEng   =       649.0586 Temp     =       299.6501 
-PotEng   =     -4061.6730 E_bond   =         1.0119 E_angle  =         3.3596 
-E_dihed  =         1.2256 E_impro  =         0.0000 E_vdwl   =       818.4621 
-E_coul   =     14573.5635 E_long   =    -19459.2957 Press    =      1320.7006 
-Volume   =     10710.1229 
-SHAKE stats (type/ave/delta) on step 58000
-  2 1.09 8.99961e-07
-  4 0.945 0
-  5 1 7.93646e-06
-  6 109.47 0.00077287
----------------- Step    58000 ----- CPU =    156.5758 (sec) ----------------
-TotEng   =     -3407.9070 KinEng   =       646.2329 Temp     =       298.3455 
-PotEng   =     -4054.1399 E_bond   =         0.4798 E_angle  =         2.0903 
-E_dihed  =         1.1573 E_impro  =         0.0000 E_vdwl   =       820.7654 
-E_coul   =     14576.9985 E_long   =    -19455.6312 Press    =       444.7515 
-Volume   =     11102.8814 
-SHAKE stats (type/ave/delta) on step 59000
-  2 1.08992 7.62551e-07
-  4 0.944928 0
-  5 0.999924 5.98249e-06
-  6 109.47 0.000445307
----------------- Step    59000 ----- CPU =    159.2558 (sec) ----------------
-TotEng   =     -3360.8839 KinEng   =       666.8346 Temp     =       307.8567 
-PotEng   =     -4027.7185 E_bond   =         0.2559 E_angle  =         3.5862 
-E_dihed  =         0.5527 E_impro  =         0.0000 E_vdwl   =       768.4241 
-E_coul   =     14659.4381 E_long   =    -19459.9756 Press    =       248.9997 
-Volume   =     10859.5926 
-SHAKE stats (type/ave/delta) on step 60000
-  2 1.09007 1.49404e-06
-  4 0.945061 0
-  5 1.00007 7.89032e-06
-  6 109.47 0.000614331
----------------- Step    60000 ----- CPU =    161.9499 (sec) ----------------
-TotEng   =     -3397.4792 KinEng   =       636.6237 Temp     =       293.9093 
-PotEng   =     -4034.1029 E_bond   =         0.9713 E_angle  =         2.5410 
-E_dihed  =         0.9201 E_impro  =         0.0000 E_vdwl   =       750.4538 
-E_coul   =     14668.7225 E_long   =    -19457.7116 Press    =      -482.6223 
-Volume   =     10960.8867 
-SHAKE stats (type/ave/delta) on step 61000
-  2 1.09003 7.34045e-07
-  4 0.945023 0
-  5 1.00002 9.29722e-06
-  6 109.47 0.000808691
----------------- Step    61000 ----- CPU =    164.6756 (sec) ----------------
-TotEng   =     -3444.3066 KinEng   =       660.1305 Temp     =       304.7616 
-PotEng   =     -4104.4371 E_bond   =         0.5102 E_angle  =         4.7757 
-E_dihed  =         0.7222 E_impro  =         0.0000 E_vdwl   =       814.6256 
-E_coul   =     14535.0836 E_long   =    -19460.1543 Press    =       275.1103 
-Volume   =     10856.0220 
-SHAKE stats (type/ave/delta) on step 62000
-  2 1.08997 3.50849e-07
-  4 0.94497 0
-  5 0.999969 3.94895e-06
-  6 109.47 0.000394698
----------------- Step    62000 ----- CPU =    167.3177 (sec) ----------------
-TotEng   =     -3437.5324 KinEng   =       659.2253 Temp     =       304.3437 
-PotEng   =     -4096.7577 E_bond   =         0.1073 E_angle  =         2.6928 
-E_dihed  =         0.1589 E_impro  =         0.0000 E_vdwl   =       771.0818 
-E_coul   =     14587.9480 E_long   =    -19458.7464 Press    =      -504.2616 
-Volume   =     10980.0594 
-SHAKE stats (type/ave/delta) on step 63000
-  2 1.09014 8.77807e-07
-  4 0.945117 0
-  5 1.00012 4.53017e-06
-  6 109.47 0.000453072
----------------- Step    63000 ----- CPU =    170.1821 (sec) ----------------
-TotEng   =     -3379.8386 KinEng   =       663.3049 Temp     =       306.2271 
-PotEng   =     -4043.1435 E_bond   =         0.4330 E_angle  =         3.4575 
-E_dihed  =         0.4394 E_impro  =         0.0000 E_vdwl   =       764.4932 
-E_coul   =     14646.0429 E_long   =    -19458.0094 Press    =        39.6192 
-Volume   =     10966.6727 
-SHAKE stats (type/ave/delta) on step 64000
-  2 1.09 1.02016e-06
-  4 0.945001 0
-  5 1 7.40375e-06
-  6 109.47 0.000605011
----------------- Step    64000 ----- CPU =    172.8170 (sec) ----------------
-TotEng   =     -3468.7329 KinEng   =       626.8375 Temp     =       289.3913 
-PotEng   =     -4095.5704 E_bond   =         0.6248 E_angle  =         3.1303 
-E_dihed  =         0.5752 E_impro  =         0.0000 E_vdwl   =       792.8131 
-E_coul   =     14567.9861 E_long   =    -19460.7000 Press    =      -130.7402 
-Volume   =     11016.2562 
-SHAKE stats (type/ave/delta) on step 65000
-  2 1.08995 4.82807e-07
-  4 0.94496 0
-  5 0.999958 4.49315e-06
-  6 109.47 0.000372128
----------------- Step    65000 ----- CPU =    175.4389 (sec) ----------------
-TotEng   =     -3351.0960 KinEng   =       645.4367 Temp     =       297.9780 
-PotEng   =     -3996.5327 E_bond   =         0.7917 E_angle  =         3.2885 
-E_dihed  =         0.1440 E_impro  =         0.0000 E_vdwl   =       754.7785 
-E_coul   =     14703.2534 E_long   =    -19458.7889 Press    =      -481.2550 
-Volume   =     11309.6533 
-SHAKE stats (type/ave/delta) on step 66000
-  2 1.08995 2.82592e-07
-  4 0.94496 0
-  5 0.999958 4.03856e-06
-  6 109.47 0.000384605
----------------- Step    66000 ----- CPU =    178.0649 (sec) ----------------
-TotEng   =     -3411.8153 KinEng   =       635.0405 Temp     =       293.1783 
-PotEng   =     -4046.8558 E_bond   =         0.6266 E_angle  =         2.2871 
-E_dihed  =         1.0378 E_impro  =         0.0000 E_vdwl   =       733.2316 
-E_coul   =     14676.3512 E_long   =    -19460.3902 Press    =      -753.8360 
-Volume   =     10944.8827 
-SHAKE stats (type/ave/delta) on step 67000
-  2 1.09 1.41721e-06
-  4 0.945004 0
-  5 1.00001 9.4284e-06
-  6 109.47 0.000966218
----------------- Step    67000 ----- CPU =    180.7168 (sec) ----------------
-TotEng   =     -3393.9355 KinEng   =       631.7179 Temp     =       291.6444 
-PotEng   =     -4025.6534 E_bond   =         0.5230 E_angle  =         4.2285 
-E_dihed  =         0.0916 E_impro  =         0.0000 E_vdwl   =       734.5885 
-E_coul   =     14690.5741 E_long   =    -19455.6591 Press    =      -710.2930 
-Volume   =     11108.1851 
-SHAKE stats (type/ave/delta) on step 68000
-  2 1.08999 2.23116e-07
-  4 0.944994 0
-  5 0.999994 4.31343e-06
-  6 109.47 0.000380755
----------------- Step    68000 ----- CPU =    183.3590 (sec) ----------------
-TotEng   =     -3433.4486 KinEng   =       648.4864 Temp     =       299.3859 
-PotEng   =     -4081.9349 E_bond   =         0.4837 E_angle  =         5.0039 
-E_dihed  =         1.4502 E_impro  =         0.0000 E_vdwl   =       818.4898 
-E_coul   =     14551.0334 E_long   =    -19458.3958 Press    =       786.2582 
-Volume   =     10830.4148 
-SHAKE stats (type/ave/delta) on step 69000
-  2 1.0901 3.32442e-07
-  4 0.945088 0
-  5 1.00009 5.06329e-06
-  6 109.47 0.000424088
----------------- Step    69000 ----- CPU =    186.0169 (sec) ----------------
-TotEng   =     -3342.4247 KinEng   =       683.9938 Temp     =       315.7785 
-PotEng   =     -4026.4185 E_bond   =         0.2021 E_angle  =         2.4549 
-E_dihed  =         0.3790 E_impro  =         0.0000 E_vdwl   =       741.3106 
-E_coul   =     14690.8929 E_long   =    -19461.6579 Press    =      -577.7237 
-Volume   =     11100.3001 
-SHAKE stats (type/ave/delta) on step 70000
-  2 1.08997 1.02612e-06
-  4 0.944972 0
-  5 0.999971 1.27622e-05
-  6 109.47 0.000636854
----------------- Step    70000 ----- CPU =    188.6958 (sec) ----------------
-TotEng   =     -3427.2452 KinEng   =       630.9745 Temp     =       291.3012 
-PotEng   =     -4058.2198 E_bond   =         0.2236 E_angle  =         2.6014 
-E_dihed  =         2.4355 E_impro  =         0.0000 E_vdwl   =       755.7102 
-E_coul   =     14640.0891 E_long   =    -19459.2795 Press    =      -399.5381 
-Volume   =     10969.6348 
-SHAKE stats (type/ave/delta) on step 71000
-  2 1.09003 5.98818e-06
-  4 0.94503 0
-  5 1.00003 1.28871e-05
-  6 109.47 0.0011747
----------------- Step    71000 ----- CPU =    191.3351 (sec) ----------------
-TotEng   =     -3330.0140 KinEng   =       674.1532 Temp     =       311.2354 
-PotEng   =     -4004.1671 E_bond   =         1.2779 E_angle  =         4.3010 
-E_dihed  =         0.4260 E_impro  =         0.0000 E_vdwl   =       806.0558 
-E_coul   =     14643.4697 E_long   =    -19459.6974 Press    =       972.0568 
-Volume   =     10890.4047 
-SHAKE stats (type/ave/delta) on step 72000
-  2 1.0899 1.25745e-06
-  4 0.944918 0
-  5 0.999912 1.18243e-05
-  6 109.47 0.000854952
----------------- Step    72000 ----- CPU =    194.0049 (sec) ----------------
-TotEng   =     -3334.4208 KinEng   =       671.4631 Temp     =       309.9935 
-PotEng   =     -4005.8839 E_bond   =         1.0561 E_angle  =         2.1611 
-E_dihed  =         0.7649 E_impro  =         0.0000 E_vdwl   =       768.7029 
-E_coul   =     14680.4182 E_long   =    -19458.9871 Press    =       210.0814 
-Volume   =     11020.5229 
-SHAKE stats (type/ave/delta) on step 73000
-  2 1.09 1.15413e-06
-  4 0.944998 0
-  5 0.999998 6.78534e-06
-  6 109.47 0.000625042
----------------- Step    73000 ----- CPU =    196.7493 (sec) ----------------
-TotEng   =     -3306.2477 KinEng   =       661.0633 Temp     =       305.1923 
-PotEng   =     -3967.3110 E_bond   =         0.6998 E_angle  =         2.9930 
-E_dihed  =         0.1954 E_impro  =         0.0000 E_vdwl   =       788.3523 
-E_coul   =     14698.2799 E_long   =    -19457.8314 Press    =       680.6216 
-Volume   =     11101.0239 
-SHAKE stats (type/ave/delta) on step 74000
-  2 1.09002 3.5375e-08
-  4 0.945015 0
-  5 1.00002 3.8774e-06
-  6 109.47 0.000374386
----------------- Step    74000 ----- CPU =    199.4110 (sec) ----------------
-TotEng   =     -3351.8701 KinEng   =       641.5273 Temp     =       296.1731 
-PotEng   =     -3993.3974 E_bond   =         1.2601 E_angle  =         3.1981 
-E_dihed  =         1.7429 E_impro  =         0.0000 E_vdwl   =       788.0484 
-E_coul   =     14670.8639 E_long   =    -19458.5107 Press    =       606.6842 
-Volume   =     11002.2059 
-SHAKE stats (type/ave/delta) on step 75000
-  2 1.08986 1.56406e-07
-  4 0.944883 0
-  5 0.999877 4.14398e-06
-  6 109.47 0.000422007
----------------- Step    75000 ----- CPU =    202.0696 (sec) ----------------
-TotEng   =     -3383.4974 KinEng   =       651.2223 Temp     =       300.6490 
-PotEng   =     -4034.7197 E_bond   =         0.3986 E_angle  =         3.5474 
-E_dihed  =         0.3780 E_impro  =         0.0000 E_vdwl   =       819.7544 
-E_coul   =     14600.6155 E_long   =    -19459.4136 Press    =       893.8374 
-Volume   =     11010.5254 
-SHAKE stats (type/ave/delta) on step 76000
-  2 1.08989 2.2109e-07
-  4 0.944907 0
-  5 0.999902 4.29654e-06
-  6 109.47 0.000369592
----------------- Step    76000 ----- CPU =    204.8585 (sec) ----------------
-TotEng   =     -3372.2179 KinEng   =       659.7366 Temp     =       304.5798 
-PotEng   =     -4031.9545 E_bond   =         0.2062 E_angle  =         2.9332 
-E_dihed  =         1.6814 E_impro  =         0.0000 E_vdwl   =       820.2720 
-E_coul   =     14601.9910 E_long   =    -19459.0383 Press    =      1191.3049 
-Volume   =     10854.5495 
-SHAKE stats (type/ave/delta) on step 77000
-  2 1.09 8.68376e-07
-  4 0.944998 0
-  5 0.999998 5.12669e-06
-  6 109.47 0.000387082
----------------- Step    77000 ----- CPU =    207.5451 (sec) ----------------
-TotEng   =     -3390.1550 KinEng   =       658.7502 Temp     =       304.1244 
-PotEng   =     -4048.9053 E_bond   =         0.2839 E_angle  =         2.9879 
-E_dihed  =         0.0872 E_impro  =         0.0000 E_vdwl   =       804.7621 
-E_coul   =     14605.0167 E_long   =    -19462.0430 Press    =       485.1156 
-Volume   =     11038.3380 
-SHAKE stats (type/ave/delta) on step 78000
-  2 1.09005 5.76131e-07
-  4 0.945044 0
-  5 1.00005 5.22773e-06
-  6 109.47 0.000582824
----------------- Step    78000 ----- CPU =    210.1990 (sec) ----------------
-TotEng   =     -3400.3956 KinEng   =       650.8763 Temp     =       300.4892 
-PotEng   =     -4051.2719 E_bond   =         2.1443 E_angle  =         6.1000 
-E_dihed  =         0.6808 E_impro  =         0.0000 E_vdwl   =       747.3531 
-E_coul   =     14652.1032 E_long   =    -19459.6534 Press    =      -432.6491 
-Volume   =     10915.0422 
-SHAKE stats (type/ave/delta) on step 79000
-  2 1.09012 2.76873e-06
-  4 0.945101 0
-  5 1.00011 1.44355e-05
-  6 109.47 0.00140685
----------------- Step    79000 ----- CPU =    212.8608 (sec) ----------------
-TotEng   =     -3385.3193 KinEng   =       648.8217 Temp     =       299.5407 
-PotEng   =     -4034.1409 E_bond   =         0.8001 E_angle  =         3.2470 
-E_dihed  =         1.2009 E_impro  =         0.0000 E_vdwl   =       795.0486 
-E_coul   =     14622.6704 E_long   =    -19457.1080 Press    =       672.2626 
-Volume   =     10894.1284 
-SHAKE stats (type/ave/delta) on step 80000
-  2 1.08996 9.47757e-07
-  4 0.944966 0
-  5 0.999964 5.81651e-06
-  6 109.47 0.000417011
----------------- Step    80000 ----- CPU =    215.5819 (sec) ----------------
-TotEng   =     -3352.5966 KinEng   =       660.0670 Temp     =       304.7323 
-PotEng   =     -4012.6636 E_bond   =         0.1156 E_angle  =         1.8494 
-E_dihed  =         0.7007 E_impro  =         0.0000 E_vdwl   =       724.7923 
-E_coul   =     14719.7266 E_long   =    -19459.8482 Press    =      -820.5153 
-Volume   =     10988.1483 
-SHAKE stats (type/ave/delta) on step 81000
-  2 1.08998 2.51352e-06
-  4 0.944982 0
-  5 0.999983 6.7146e-06
-  6 109.47 0.00054238
----------------- Step    81000 ----- CPU =    218.3090 (sec) ----------------
-TotEng   =     -3382.1626 KinEng   =       633.1172 Temp     =       292.2904 
-PotEng   =     -4015.2798 E_bond   =         0.1496 E_angle  =         2.0971 
-E_dihed  =         0.2748 E_impro  =         0.0000 E_vdwl   =       801.3182 
-E_coul   =     14640.1855 E_long   =    -19459.3051 Press    =       631.0751 
-Volume   =     11044.2476 
-SHAKE stats (type/ave/delta) on step 82000
-  2 1.09005 1.75833e-07
-  4 0.945041 0
-  5 1.00004 4.20412e-06
-  6 109.47 0.000360406
----------------- Step    82000 ----- CPU =    220.9510 (sec) ----------------
-TotEng   =     -3354.6354 KinEng   =       671.5599 Temp     =       310.0382 
-PotEng   =     -4026.1953 E_bond   =         0.4854 E_angle  =         5.4299 
-E_dihed  =         0.5604 E_impro  =         0.0000 E_vdwl   =       758.1366 
-E_coul   =     14667.7921 E_long   =    -19458.5998 Press    =      -350.2884 
-Volume   =     11247.1248 
-SHAKE stats (type/ave/delta) on step 83000
-  2 1.09018 8.35149e-07
-  4 0.945159 2.33147e-15
-  5 1.00017 4.12197e-06
-  6 109.47 0.000428901
----------------- Step    83000 ----- CPU =    223.5227 (sec) ----------------
-TotEng   =     -3409.2696 KinEng   =       641.4836 Temp     =       296.1529 
-PotEng   =     -4050.7532 E_bond   =         0.4115 E_angle  =         3.0654 
-E_dihed  =         0.3626 E_impro  =         0.0000 E_vdwl   =       754.7370 
-E_coul   =     14650.7852 E_long   =    -19460.1149 Press    =      -931.3614 
-Volume   =     11186.7812 
-SHAKE stats (type/ave/delta) on step 84000
-  2 1.08992 1.78273e-06
-  4 0.944932 0
-  5 0.999928 5.88712e-06
-  6 109.47 0.000589398
----------------- Step    84000 ----- CPU =    226.1677 (sec) ----------------
-TotEng   =     -3400.6432 KinEng   =       643.6042 Temp     =       297.1320 
-PotEng   =     -4044.2474 E_bond   =         0.1173 E_angle  =         5.1334 
-E_dihed  =         1.2061 E_impro  =         0.0000 E_vdwl   =       748.8783 
-E_coul   =     14661.9528 E_long   =    -19461.5354 Press    =      -397.0811 
-Volume   =     10797.2751 
-SHAKE stats (type/ave/delta) on step 85000
-  2 1.09011 2.07758e-06
-  4 0.945097 0
-  5 1.0001 6.99979e-06
-  6 109.47 0.000528163
----------------- Step    85000 ----- CPU =    228.8691 (sec) ----------------
-TotEng   =     -3397.3435 KinEng   =       627.4385 Temp     =       289.6688 
-PotEng   =     -4024.7820 E_bond   =         1.0007 E_angle  =         2.5632 
-E_dihed  =         0.8095 E_impro  =         0.0000 E_vdwl   =       752.1320 
-E_coul   =     14676.7232 E_long   =    -19458.0105 Press    =      -308.1860 
-Volume   =     10874.5205 
-SHAKE stats (type/ave/delta) on step 86000
-  2 1.08999 6.86466e-07
-  4 0.944992 0
-  5 0.999992 4.89594e-06
-  6 109.47 0.000637897
----------------- Step    86000 ----- CPU =    231.5039 (sec) ----------------
-TotEng   =     -3340.9111 KinEng   =       643.0067 Temp     =       296.8561 
-PotEng   =     -3983.9178 E_bond   =         0.3843 E_angle  =         5.0017 
-E_dihed  =         0.5706 E_impro  =         0.0000 E_vdwl   =       771.5701 
-E_coul   =     14695.6945 E_long   =    -19457.1390 Press    =       488.5656 
-Volume   =     10849.3867 
-SHAKE stats (type/ave/delta) on step 87000
-  2 1.08992 1.84716e-06
-  4 0.944933 0
-  5 0.999931 7.00366e-06
-  6 109.47 0.000623848
----------------- Step    87000 ----- CPU =    234.1951 (sec) ----------------
-TotEng   =     -3388.3122 KinEng   =       646.6694 Temp     =       298.5471 
-PotEng   =     -4034.9817 E_bond   =         0.7043 E_angle  =         2.9359 
-E_dihed  =         0.2915 E_impro  =         0.0000 E_vdwl   =       796.3090 
-E_coul   =     14622.3208 E_long   =    -19457.5432 Press    =       624.8967 
-Volume   =     10979.1965 
-SHAKE stats (type/ave/delta) on step 88000
-  2 1.08997 8.901e-08
-  4 0.944974 0
-  5 0.999973 3.76645e-06
-  6 109.47 0.000370753
----------------- Step    88000 ----- CPU =    236.8751 (sec) ----------------
-TotEng   =     -3357.4349 KinEng   =       635.9321 Temp     =       293.5900 
-PotEng   =     -3993.3670 E_bond   =         1.4956 E_angle  =         3.1459 
-E_dihed  =         1.9238 E_impro  =         0.0000 E_vdwl   =       761.2929 
-E_coul   =     14698.1584 E_long   =    -19459.3837 Press    =      -208.6697 
-Volume   =     10992.0765 
-SHAKE stats (type/ave/delta) on step 89000
-  2 1.09003 4.33444e-06
-  4 0.945022 0
-  5 1.00002 9.02222e-06
-  6 109.47 0.00093863
----------------- Step    89000 ----- CPU =    239.5176 (sec) ----------------
-TotEng   =     -3363.5437 KinEng   =       651.9460 Temp     =       300.9831 
-PotEng   =     -4015.4896 E_bond   =         0.4192 E_angle  =         2.2791 
-E_dihed  =         0.2850 E_impro  =         0.0000 E_vdwl   =       736.5022 
-E_coul   =     14702.1455 E_long   =    -19457.1206 Press    =      -352.4994 
-Volume   =     10922.0425 
-SHAKE stats (type/ave/delta) on step 90000
-  2 1.08993 1.82984e-06
-  4 0.944937 0
-  5 0.999934 1.14582e-05
-  6 109.47 0.00114014
----------------- Step    90000 ----- CPU =    242.2460 (sec) ----------------
-TotEng   =     -3407.3286 KinEng   =       639.0187 Temp     =       295.0150 
-PotEng   =     -4046.3473 E_bond   =         0.1394 E_angle  =         3.5215 
-E_dihed  =         0.4281 E_impro  =         0.0000 E_vdwl   =       836.0406 
-E_coul   =     14572.6727 E_long   =    -19459.1496 Press    =      1995.9053 
-Volume   =     10565.9989 
-SHAKE stats (type/ave/delta) on step 91000
-  2 1.09006 3.99475e-07
-  4 0.945054 0
-  5 1.00006 4.4237e-06
-  6 109.47 0.000418158
----------------- Step    91000 ----- CPU =    244.9495 (sec) ----------------
-TotEng   =     -3416.7834 KinEng   =       642.9396 Temp     =       296.8251 
-PotEng   =     -4059.7229 E_bond   =         1.6590 E_angle  =         3.9954 
-E_dihed  =         0.2413 E_impro  =         0.0000 E_vdwl   =       805.0444 
-E_coul   =     14590.5546 E_long   =    -19461.2176 Press    =       410.8849 
-Volume   =     10878.4369 
-SHAKE stats (type/ave/delta) on step 92000
-  2 1.08999 1.43964e-06
-  4 0.944993 0
-  5 0.999993 7.70602e-06
-  6 109.47 0.000590585
----------------- Step    92000 ----- CPU =    247.7159 (sec) ----------------
-TotEng   =     -3372.8090 KinEng   =       646.8434 Temp     =       298.6274 
-PotEng   =     -4019.6524 E_bond   =         1.1124 E_angle  =         2.5724 
-E_dihed  =         1.4890 E_impro  =         0.0000 E_vdwl   =       808.6531 
-E_coul   =     14628.0120 E_long   =    -19461.4913 Press    =       903.3814 
-Volume   =     11113.1600 
-SHAKE stats (type/ave/delta) on step 93000
-  2 1.08997 7.05683e-07
-  4 0.944974 0
-  5 0.999974 6.889e-06
-  6 109.47 0.000529787
----------------- Step    93000 ----- CPU =    250.5396 (sec) ----------------
-TotEng   =     -3382.1931 KinEng   =       641.9298 Temp     =       296.3589 
-PotEng   =     -4024.1229 E_bond   =         0.5621 E_angle  =         4.1437 
-E_dihed  =         0.5000 E_impro  =         0.0000 E_vdwl   =       811.9742 
-E_coul   =     14614.1168 E_long   =    -19455.4196 Press    =       660.8569 
-Volume   =     10940.6454 
-SHAKE stats (type/ave/delta) on step 94000
-  2 1.08993 1.58565e-06
-  4 0.944946 0
-  5 0.999936 1.68846e-05
-  6 109.47 0.00117823
----------------- Step    94000 ----- CPU =    253.2515 (sec) ----------------
-TotEng   =     -3350.3774 KinEng   =       684.5751 Temp     =       316.0469 
-PotEng   =     -4034.9525 E_bond   =         1.5105 E_angle  =         3.1544 
-E_dihed  =         0.7669 E_impro  =         0.0000 E_vdwl   =       813.7610 
-E_coul   =     14605.6210 E_long   =    -19459.7664 Press    =       553.8008 
-Volume   =     11098.2558 
-SHAKE stats (type/ave/delta) on step 95000
-  2 1.08993 1.023e-06
-  4 0.944943 0
-  5 0.999941 1.125e-05
-  6 109.47 0.00130157
----------------- Step    95000 ----- CPU =    255.9437 (sec) ----------------
-TotEng   =     -3390.8736 KinEng   =       636.9807 Temp     =       294.0741 
-PotEng   =     -4027.8542 E_bond   =         0.1348 E_angle  =         3.8582 
-E_dihed  =         0.9355 E_impro  =         0.0000 E_vdwl   =       770.3385 
-E_coul   =     14656.7614 E_long   =    -19459.8827 Press    =      -192.4756 
-Volume   =     11148.6567 
-SHAKE stats (type/ave/delta) on step 96000
-  2 1.09006 2.69336e-06
-  4 0.945048 0
-  5 1.00005 1.16803e-05
-  6 109.47 0.00107048
----------------- Step    96000 ----- CPU =    258.6277 (sec) ----------------
-TotEng   =     -3430.5265 KinEng   =       635.4599 Temp     =       293.3720 
-PotEng   =     -4065.9864 E_bond   =         0.6636 E_angle  =         3.7259 
-E_dihed  =         0.5726 E_impro  =         0.0000 E_vdwl   =       825.5118 
-E_coul   =     14560.8744 E_long   =    -19457.3346 Press    =       803.3679 
-Volume   =     10937.1651 
-SHAKE stats (type/ave/delta) on step 97000
-  2 1.08994 1.40207e-06
-  4 0.944945 0
-  5 0.999943 6.60081e-06
-  6 109.47 0.00053716
----------------- Step    97000 ----- CPU =    261.2790 (sec) ----------------
-TotEng   =     -3322.9378 KinEng   =       670.1688 Temp     =       309.3960 
-PotEng   =     -3993.1066 E_bond   =         0.6228 E_angle  =         4.2132 
-E_dihed  =         0.1356 E_impro  =         0.0000 E_vdwl   =       683.1191 
-E_coul   =     14776.2274 E_long   =    -19457.4247 Press    =     -1556.0648 
-Volume   =     11193.1724 
-SHAKE stats (type/ave/delta) on step 98000
-  2 1.09 2.80558e-07
-  4 0.945001 0
-  5 1 3.53286e-06
-  6 109.47 0.000386602
----------------- Step    98000 ----- CPU =    263.9737 (sec) ----------------
-TotEng   =     -3393.2096 KinEng   =       680.1584 Temp     =       314.0079 
-PotEng   =     -4073.3680 E_bond   =         0.9035 E_angle  =         3.1388 
-E_dihed  =         0.0990 E_impro  =         0.0000 E_vdwl   =       779.2871 
-E_coul   =     14603.1994 E_long   =    -19459.9958 Press    =        43.9244 
-Volume   =     10896.3924 
-SHAKE stats (type/ave/delta) on step 99000
-  2 1.09008 2.24304e-07
-  4 0.94507 0
-  5 1.00007 4.24092e-06
-  6 109.47 0.000395783
----------------- Step    99000 ----- CPU =    266.6480 (sec) ----------------
-TotEng   =     -3388.2609 KinEng   =       641.6700 Temp     =       296.2390 
-PotEng   =     -4029.9309 E_bond   =         0.2664 E_angle  =         4.3336 
-E_dihed  =         0.4604 E_impro  =         0.0000 E_vdwl   =       722.3805 
-E_coul   =     14701.1088 E_long   =    -19458.4807 Press    =      -883.6865 
-Volume   =     10805.5423 
-SHAKE stats (type/ave/delta) on step 100000
-  2 1.09001 2.48577e-07
-  4 0.945011 0
-  5 1.00001 5.65146e-06
-  6 109.47 0.000473199
----------------- Step   100000 ----- CPU =    269.4257 (sec) ----------------
-TotEng   =     -3342.0874 KinEng   =       676.1439 Temp     =       312.1545 
-PotEng   =     -4018.2313 E_bond   =         0.6968 E_angle  =         2.6706 
-E_dihed  =         0.2007 E_impro  =         0.0000 E_vdwl   =       779.1729 
-E_coul   =     14657.3566 E_long   =    -19458.3289 Press    =       430.1553 
-Volume   =     11120.6785 
-SHAKE stats (type/ave/delta) on step 101000
-  2 1.08994 3.49214e-07
-  4 0.94495 0
-  5 0.999948 5.45799e-06
-  6 109.47 0.000523778
----------------- Step   101000 ----- CPU =    272.1794 (sec) ----------------
-TotEng   =     -3382.8502 KinEng   =       641.1255 Temp     =       295.9876 
-PotEng   =     -4023.9757 E_bond   =         1.1115 E_angle  =         2.7848 
-E_dihed  =         0.2348 E_impro  =         0.0000 E_vdwl   =       768.3984 
-E_coul   =     14663.1470 E_long   =    -19459.6522 Press    =      -228.1806 
-Volume   =     11039.4582 
-SHAKE stats (type/ave/delta) on step 102000
-  2 1.09003 2.72015e-07
-  4 0.945023 0
-  5 1.00003 4.52392e-06
-  6 109.47 0.000491247
----------------- Step   102000 ----- CPU =    274.9010 (sec) ----------------
-TotEng   =     -3375.7390 KinEng   =       650.6504 Temp     =       300.3850 
-PotEng   =     -4026.3894 E_bond   =         0.0732 E_angle  =         1.7219 
-E_dihed  =         0.3176 E_impro  =         0.0000 E_vdwl   =       766.6819 
-E_coul   =     14662.6416 E_long   =    -19457.8256 Press    =        43.1220 
-Volume   =     10860.2715 
-SHAKE stats (type/ave/delta) on step 103000
-  2 1.08998 1.38013e-07
-  4 0.944986 0
-  5 0.999986 3.98444e-06
-  6 109.47 0.000372788
----------------- Step   103000 ----- CPU =    277.5930 (sec) ----------------
-TotEng   =     -3396.6864 KinEng   =       649.4761 Temp     =       299.8428 
-PotEng   =     -4046.1625 E_bond   =         1.2908 E_angle  =         2.3961 
-E_dihed  =         1.4649 E_impro  =         0.0000 E_vdwl   =       731.0842 
-E_coul   =     14676.8204 E_long   =    -19459.2189 Press    =      -978.2131 
-Volume   =     11021.8325 
-SHAKE stats (type/ave/delta) on step 104000
-  2 1.08987 3.16048e-07
-  4 0.94489 0
-  5 0.999884 4.97495e-06
-  6 109.47 0.00058088
----------------- Step   104000 ----- CPU =    280.3173 (sec) ----------------
-TotEng   =     -3387.7639 KinEng   =       612.4330 Temp     =       282.7412 
-PotEng   =     -4000.1969 E_bond   =         0.2417 E_angle  =         2.9555 
-E_dihed  =         0.1615 E_impro  =         0.0000 E_vdwl   =       757.1758 
-E_coul   =     14700.8846 E_long   =    -19461.6160 Press    =       -51.0610 
-Volume   =     10939.0980 
-SHAKE stats (type/ave/delta) on step 105000
-  2 1.09 7.15002e-07
-  4 0.945003 0
-  5 1 6.80783e-06
-  6 109.47 0.000481881
----------------- Step   105000 ----- CPU =    282.9612 (sec) ----------------
-TotEng   =     -3377.2738 KinEng   =       669.2582 Temp     =       308.9756 
-PotEng   =     -4046.5320 E_bond   =         0.1482 E_angle  =         1.7731 
-E_dihed  =         0.6869 E_impro  =         0.0000 E_vdwl   =       830.4312 
-E_coul   =     14581.2061 E_long   =    -19460.7774 Press    =      1285.2270 
-Volume   =     10888.8149 
-SHAKE stats (type/ave/delta) on step 106000
-  2 1.09017 2.4705e-07
-  4 0.94515 0
-  5 1.00016 4.13142e-06
-  6 109.47 0.00040804
----------------- Step   106000 ----- CPU =    285.6458 (sec) ----------------
-TotEng   =     -3387.5668 KinEng   =       648.1004 Temp     =       299.2077 
-PotEng   =     -4035.6672 E_bond   =         0.1638 E_angle  =         3.9035 
-E_dihed  =         1.1432 E_impro  =         0.0000 E_vdwl   =       773.3105 
-E_coul   =     14644.5060 E_long   =    -19458.6942 Press    =      -205.8787 
-Volume   =     11050.0450 
-SHAKE stats (type/ave/delta) on step 107000
-  2 1.08989 1.74804e-06
-  4 0.944907 0
-  5 0.999903 9.45577e-06
-  6 109.47 0.000834531
----------------- Step   107000 ----- CPU =    288.2728 (sec) ----------------
-TotEng   =     -3404.3535 KinEng   =       662.6435 Temp     =       305.9218 
-PotEng   =     -4066.9970 E_bond   =         0.9478 E_angle  =         3.5716 
-E_dihed  =         0.1998 E_impro  =         0.0000 E_vdwl   =       768.2123 
-E_coul   =     14621.7035 E_long   =    -19461.6320 Press    =      -280.0879 
-Volume   =     10950.8794 
-SHAKE stats (type/ave/delta) on step 108000
-  2 1.09006 3.40379e-06
-  4 0.945053 0
-  5 1.00006 7.58364e-06
-  6 109.47 0.000742164
----------------- Step   108000 ----- CPU =    290.9834 (sec) ----------------
-TotEng   =     -3337.8546 KinEng   =       677.5247 Temp     =       312.7919 
-PotEng   =     -4015.3793 E_bond   =         0.1383 E_angle  =         2.6934 
-E_dihed  =         1.0789 E_impro  =         0.0000 E_vdwl   =       760.3282 
-E_coul   =     14679.4006 E_long   =    -19459.0186 Press    =       -63.3167 
-Volume   =     10991.8609 
-SHAKE stats (type/ave/delta) on step 109000
-  2 1.09 2.94842e-06
-  4 0.945001 0
-  5 1 9.2168e-06
-  6 109.47 0.000949124
----------------- Step   109000 ----- CPU =    293.6804 (sec) ----------------
-TotEng   =     -3370.2726 KinEng   =       649.2431 Temp     =       299.7353 
-PotEng   =     -4019.5157 E_bond   =         0.5870 E_angle  =         1.9128 
-E_dihed  =         0.5243 E_impro  =         0.0000 E_vdwl   =       752.3536 
-E_coul   =     14683.6377 E_long   =    -19458.5311 Press    =      -338.4672 
-Volume   =     11050.2544 
-SHAKE stats (type/ave/delta) on step 110000
-  2 1.09008 2.684e-07
-  4 0.945067 0
-  5 1.00007 3.65668e-06
-  6 109.47 0.000416271
----------------- Step   110000 ----- CPU =    296.5334 (sec) ----------------
-TotEng   =     -3350.2380 KinEng   =       664.3774 Temp     =       306.7223 
-PotEng   =     -4014.6154 E_bond   =         0.3705 E_angle  =         5.5868 
-E_dihed  =         0.6617 E_impro  =         0.0000 E_vdwl   =       721.3803 
-E_coul   =     14716.2454 E_long   =    -19458.8601 Press    =      -768.1043 
-Volume   =     10929.0967 
-SHAKE stats (type/ave/delta) on step 111000
-  2 1.09001 2.953e-07
-  4 0.945004 0
-  5 1.00001 5.57191e-06
-  6 109.47 0.000466352
----------------- Step   111000 ----- CPU =    299.2767 (sec) ----------------
-TotEng   =     -3373.3008 KinEng   =       672.7260 Temp     =       310.5766 
-PotEng   =     -4046.0268 E_bond   =         0.5872 E_angle  =         4.9092 
-E_dihed  =         1.6408 E_impro  =         0.0000 E_vdwl   =       777.3672 
-E_coul   =     14628.6728 E_long   =    -19459.2039 Press    =       214.7583 
-Volume   =     10808.4913 
-SHAKE stats (type/ave/delta) on step 112000
-  2 1.08998 5.14079e-08
-  4 0.94498 0
-  5 0.99998 3.97845e-06
-  6 109.47 0.000391286
----------------- Step   112000 ----- CPU =    302.0245 (sec) ----------------
-TotEng   =     -3353.1443 KinEng   =       647.9948 Temp     =       299.1589 
-PotEng   =     -4001.1391 E_bond   =         0.1412 E_angle  =         2.8650 
-E_dihed  =         0.6991 E_impro  =         0.0000 E_vdwl   =       779.3885 
-E_coul   =     14673.3104 E_long   =    -19457.5432 Press    =       771.8792 
-Volume   =     10789.4714 
-SHAKE stats (type/ave/delta) on step 113000
-  2 1.08988 4.66202e-07
-  4 0.944897 0
-  5 0.999892 4.80611e-06
-  6 109.47 0.000419357
----------------- Step   113000 ----- CPU =    304.7485 (sec) ----------------
-TotEng   =     -3379.6066 KinEng   =       647.1493 Temp     =       298.7686 
-PotEng   =     -4026.7559 E_bond   =         0.8789 E_angle  =         4.4299 
-E_dihed  =         0.1943 E_impro  =         0.0000 E_vdwl   =       775.9757 
-E_coul   =     14648.5686 E_long   =    -19456.8033 Press    =        93.8339 
-Volume   =     10967.1002 
-SHAKE stats (type/ave/delta) on step 114000
-  2 1.09015 2.73637e-06
-  4 0.945128 0
-  5 1.00014 8.48339e-06
-  6 109.47 0.000584898
----------------- Step   114000 ----- CPU =    307.4853 (sec) ----------------
-TotEng   =     -3372.1883 KinEng   =       653.6836 Temp     =       301.7853 
-PotEng   =     -4025.8719 E_bond   =         0.2756 E_angle  =         3.5196 
-E_dihed  =         0.7090 E_impro  =         0.0000 E_vdwl   =       761.5368 
-E_coul   =     14666.5697 E_long   =    -19458.4827 Press    =       -66.7238 
-Volume   =     10990.6729 
-SHAKE stats (type/ave/delta) on step 115000
-  2 1.09 4.30807e-07
-  4 0.945002 7.77156e-16
-  5 1 3.73414e-06
-  6 109.47 0.000449034
----------------- Step   115000 ----- CPU =    310.2100 (sec) ----------------
-TotEng   =     -3344.1738 KinEng   =       666.9824 Temp     =       307.9249 
-PotEng   =     -4011.1562 E_bond   =         0.1132 E_angle  =         5.2994 
-E_dihed  =         0.7231 E_impro  =         0.0000 E_vdwl   =       738.4636 
-E_coul   =     14702.6501 E_long   =    -19458.4055 Press    =      -419.7484 
-Volume   =     11003.2918 
-SHAKE stats (type/ave/delta) on step 116000
-  2 1.0899 1.58526e-07
-  4 0.944915 0
-  5 0.999911 4.64403e-06
-  6 109.47 0.000415576
----------------- Step   116000 ----- CPU =    312.8243 (sec) ----------------
-TotEng   =     -3399.0659 KinEng   =       638.0927 Temp     =       294.5874 
-PotEng   =     -4037.1586 E_bond   =         1.0032 E_angle  =         3.3102 
-E_dihed  =         0.3477 E_impro  =         0.0000 E_vdwl   =       785.3888 
-E_coul   =     14629.4982 E_long   =    -19456.7068 Press    =        85.2050 
-Volume   =     11151.2894 
-SHAKE stats (type/ave/delta) on step 117000
-  2 1.08982 1.20648e-07
-  4 0.944845 0
-  5 0.999837 3.77241e-06
-  6 109.47 0.000354083
----------------- Step   117000 ----- CPU =    315.4816 (sec) ----------------
-TotEng   =     -3406.8772 KinEng   =       624.2526 Temp     =       288.1979 
-PotEng   =     -4031.1298 E_bond   =         0.3764 E_angle  =         4.9018 
-E_dihed  =         0.1170 E_impro  =         0.0000 E_vdwl   =       773.1246 
-E_coul   =     14649.3963 E_long   =    -19459.0460 Press    =        24.0655 
-Volume   =     10991.3859 
-SHAKE stats (type/ave/delta) on step 118000
-  2 1.08994 1.73539e-06
-  4 0.944944 0
-  5 0.999942 8.13029e-06
-  6 109.47 0.000800703
----------------- Step   118000 ----- CPU =    318.2152 (sec) ----------------
-TotEng   =     -3384.5658 KinEng   =       656.2669 Temp     =       302.9779 
-PotEng   =     -4040.8328 E_bond   =         0.9040 E_angle  =         1.5903 
-E_dihed  =         1.4757 E_impro  =         0.0000 E_vdwl   =       805.7170 
-E_coul   =     14608.9370 E_long   =    -19459.4568 Press    =       773.1138 
-Volume   =     10872.8001 
-SHAKE stats (type/ave/delta) on step 119000
-  2 1.09006 6.82567e-07
-  4 0.945055 0
-  5 1.00006 5.04488e-06
-  6 109.47 0.00043611
----------------- Step   119000 ----- CPU =    320.8444 (sec) ----------------
-TotEng   =     -3453.2034 KinEng   =       627.5297 Temp     =       289.7108 
-PotEng   =     -4080.7331 E_bond   =         0.0130 E_angle  =         5.1331 
-E_dihed  =         0.4402 E_impro  =         0.0000 E_vdwl   =       844.0998 
-E_coul   =     14527.8375 E_long   =    -19458.2565 Press    =       814.9620 
-Volume   =     11106.5001 
-SHAKE stats (type/ave/delta) on step 120000
-  2 1.09006 4.05709e-06
-  4 0.945049 0
-  5 1.00005 2.20338e-05
-  6 109.47 0.00100083
----------------- Step   120000 ----- CPU =    323.5120 (sec) ----------------
-TotEng   =     -3403.9584 KinEng   =       655.5888 Temp     =       302.6649 
-PotEng   =     -4059.5472 E_bond   =         0.6254 E_angle  =         2.4019 
-E_dihed  =         0.6494 E_impro  =         0.0000 E_vdwl   =       742.3221 
-E_coul   =     14652.4044 E_long   =    -19457.9504 Press    =      -460.7781 
-Volume   =     10952.4173 
-SHAKE stats (type/ave/delta) on step 121000
-  2 1.09012 1.43058e-06
-  4 0.945108 0
-  5 1.00012 5.59825e-06
-  6 109.47 0.000523341
----------------- Step   121000 ----- CPU =    326.5071 (sec) ----------------
-TotEng   =     -3391.7522 KinEng   =       644.3883 Temp     =       297.4939 
-PotEng   =     -4036.1405 E_bond   =         0.1632 E_angle  =         3.3988 
-E_dihed  =         0.4228 E_impro  =         0.0000 E_vdwl   =       777.6903 
-E_coul   =     14641.7088 E_long   =    -19459.5244 Press    =        -8.4037 
-Volume   =     10937.0188 
-SHAKE stats (type/ave/delta) on step 122000
-  2 1.08996 2.56753e-06
-  4 0.944965 0
-  5 0.999964 1.15456e-05
-  6 109.47 0.00136723
----------------- Step   122000 ----- CPU =    329.2124 (sec) ----------------
-TotEng   =     -3382.9984 KinEng   =       657.8745 Temp     =       303.7201 
-PotEng   =     -4040.8729 E_bond   =         1.1106 E_angle  =         3.0676 
-E_dihed  =         0.1998 E_impro  =         0.0000 E_vdwl   =       759.0117 
-E_coul   =     14654.2207 E_long   =    -19458.4833 Press    =      -640.0530 
-Volume   =     11167.4858 
-SHAKE stats (type/ave/delta) on step 123000
-  2 1.09 5.85862e-07
-  4 0.945 0
-  5 1 5.72324e-06
-  6 109.47 0.000584125
----------------- Step   123000 ----- CPU =    331.9613 (sec) ----------------
-TotEng   =     -3368.5841 KinEng   =       665.4646 Temp     =       307.2242 
-PotEng   =     -4034.0487 E_bond   =         0.1838 E_angle  =         1.6633 
-E_dihed  =         1.1946 E_impro  =         0.0000 E_vdwl   =       802.2692 
-E_coul   =     14620.2440 E_long   =    -19459.6036 Press    =      1244.9772 
-Volume   =     10565.3977 
-SHAKE stats (type/ave/delta) on step 124000
-  2 1.08998 4.7365e-08
-  4 0.944984 0
-  5 0.999984 4.00629e-06
-  6 109.47 0.000399118
----------------- Step   124000 ----- CPU =    334.7032 (sec) ----------------
-TotEng   =     -3400.8220 KinEng   =       633.7763 Temp     =       292.5947 
-PotEng   =     -4034.5983 E_bond   =         1.6988 E_angle  =         2.6119 
-E_dihed  =         1.1487 E_impro  =         0.0000 E_vdwl   =       721.7141 
-E_coul   =     14695.7511 E_long   =    -19457.5228 Press    =     -1217.1121 
-Volume   =     11157.8698 
-SHAKE stats (type/ave/delta) on step 125000
-  2 1.08983 4.11851e-06
-  4 0.94485 0
-  5 0.999845 1.29367e-05
-  6 109.47 0.000681367
----------------- Step   125000 ----- CPU =    337.4060 (sec) ----------------
-TotEng   =     -3421.4301 KinEng   =       640.9824 Temp     =       295.9215 
-PotEng   =     -4062.4125 E_bond   =         0.4665 E_angle  =         1.8713 
-E_dihed  =         0.6393 E_impro  =         0.0000 E_vdwl   =       803.8121 
-E_coul   =     14588.4039 E_long   =    -19457.6056 Press    =       237.7784 
-Volume   =     11020.4908 
-SHAKE stats (type/ave/delta) on step 126000
-  2 1.08992 3.37183e-07
-  4 0.944931 0
-  5 0.999929 6.13906e-06
-  6 109.47 0.000505845
----------------- Step   126000 ----- CPU =    340.0536 (sec) ----------------
-TotEng   =     -3379.1501 KinEng   =       633.0586 Temp     =       292.2634 
-PotEng   =     -4012.2087 E_bond   =         0.3263 E_angle  =         5.8470 
-E_dihed  =         0.9060 E_impro  =         0.0000 E_vdwl   =       705.5275 
-E_coul   =     14733.6660 E_long   =    -19458.4814 Press    =     -1036.0558 
-Volume   =     10906.0377 
-SHAKE stats (type/ave/delta) on step 127000
-  2 1.08991 1.83326e-06
-  4 0.944921 0
-  5 0.999918 6.06791e-06
-  6 109.47 0.000783525
----------------- Step   127000 ----- CPU =    342.6832 (sec) ----------------
-TotEng   =     -3369.8804 KinEng   =       652.6684 Temp     =       301.3166 
-PotEng   =     -4022.5487 E_bond   =         0.9307 E_angle  =         2.2130 
-E_dihed  =         1.2207 E_impro  =         0.0000 E_vdwl   =       760.8242 
-E_coul   =     14665.6822 E_long   =    -19453.4195 Press    =       216.7207 
-Volume   =     10847.4594 
-SHAKE stats (type/ave/delta) on step 128000
-  2 1.08998 9.63997e-07
-  4 0.944986 0
-  5 0.999982 1.0593e-05
-  6 109.47 0.0011486
----------------- Step   128000 ----- CPU =    345.3568 (sec) ----------------
-TotEng   =     -3398.2665 KinEng   =       666.9967 Temp     =       307.9315 
-PotEng   =     -4065.2632 E_bond   =         0.8930 E_angle  =         2.7063 
-E_dihed  =         0.6143 E_impro  =         0.0000 E_vdwl   =       777.6706 
-E_coul   =     14613.6729 E_long   =    -19460.8203 Press    =      -291.7052 
-Volume   =     10869.7730 
-SHAKE stats (type/ave/delta) on step 129000
-  2 1.09005 3.85039e-07
-  4 0.945045 0
-  5 1.00005 3.90066e-06
-  6 109.47 0.000416021
----------------- Step   129000 ----- CPU =    348.0213 (sec) ----------------
-TotEng   =     -3380.2764 KinEng   =       646.6621 Temp     =       298.5437 
-PotEng   =     -4026.9386 E_bond   =         0.3497 E_angle  =         4.0346 
-E_dihed  =         1.7982 E_impro  =         0.0000 E_vdwl   =       797.6238 
-E_coul   =     14627.9709 E_long   =    -19458.7157 Press    =       399.7235 
-Volume   =     11034.4272 
-SHAKE stats (type/ave/delta) on step 130000
-  2 1.08992 1.7822e-06
-  4 0.944934 0
-  5 0.99993 8.76522e-06
-  6 109.47 0.000806064
----------------- Step   130000 ----- CPU =    350.6802 (sec) ----------------
-TotEng   =     -3389.8602 KinEng   =       608.9535 Temp     =       281.1348 
-PotEng   =     -3998.8137 E_bond   =         0.2327 E_angle  =         4.6451 
-E_dihed  =         0.8754 E_impro  =         0.0000 E_vdwl   =       801.3137 
-E_coul   =     14651.3738 E_long   =    -19457.2544 Press    =       310.7772 
-Volume   =     11176.9079 
-SHAKE stats (type/ave/delta) on step 131000
-  2 1.0901 2.77189e-07
-  4 0.945083 0
-  5 1.00009 4.92359e-06
-  6 109.47 0.000383177
----------------- Step   131000 ----- CPU =    353.3988 (sec) ----------------
-TotEng   =     -3371.6151 KinEng   =       646.6352 Temp     =       298.5312 
-PotEng   =     -4018.2503 E_bond   =         0.2467 E_angle  =         5.0598 
-E_dihed  =         0.7774 E_impro  =         0.0000 E_vdwl   =       780.1677 
-E_coul   =     14653.8975 E_long   =    -19458.3993 Press    =       240.8096 
-Volume   =     10999.0598 
-SHAKE stats (type/ave/delta) on step 132000
-  2 1.09004 2.45091e-08
-  4 0.945031 0
-  5 1.00003 4.35714e-06
-  6 109.47 0.000358103
----------------- Step   132000 ----- CPU =    356.1936 (sec) ----------------
-TotEng   =     -3405.2226 KinEng   =       616.4726 Temp     =       284.6061 
-PotEng   =     -4021.6952 E_bond   =         0.4545 E_angle  =         2.9114 
-E_dihed  =         0.1491 E_impro  =         0.0000 E_vdwl   =       773.2643 
-E_coul   =     14662.6322 E_long   =    -19461.1067 Press    =       473.8752 
-Volume   =     10696.9131 
-SHAKE stats (type/ave/delta) on step 133000
-  2 1.08998 1.30083e-06
-  4 0.944984 0
-  5 0.999984 5.82928e-06
-  6 109.47 0.000551852
----------------- Step   133000 ----- CPU =    358.8502 (sec) ----------------
-TotEng   =     -3392.9246 KinEng   =       652.7137 Temp     =       301.3375 
-PotEng   =     -4045.6383 E_bond   =         0.7298 E_angle  =         1.6438 
-E_dihed  =         0.0994 E_impro  =         0.0000 E_vdwl   =       813.7436 
-E_coul   =     14596.6750 E_long   =    -19458.5300 Press    =       762.6738 
-Volume   =     10940.4839 
-SHAKE stats (type/ave/delta) on step 134000
-  2 1.08998 3.33065e-07
-  4 0.944982 0
-  5 0.999981 5.02479e-06
-  6 109.47 0.000418207
----------------- Step   134000 ----- CPU =    361.4324 (sec) ----------------
-TotEng   =     -3416.2813 KinEng   =       671.6981 Temp     =       310.1020 
-PotEng   =     -4087.9794 E_bond   =         0.2944 E_angle  =         2.8136 
-E_dihed  =         0.3771 E_impro  =         0.0000 E_vdwl   =       779.0696 
-E_coul   =     14591.0051 E_long   =    -19461.5392 Press    =      -353.2410 
-Volume   =     10938.0466 
-SHAKE stats (type/ave/delta) on step 135000
-  2 1.08992 2.42979e-06
-  4 0.944927 0
-  5 0.999925 1.12557e-05
-  6 109.47 0.00144362
----------------- Step   135000 ----- CPU =    364.0255 (sec) ----------------
-TotEng   =     -3348.9797 KinEng   =       653.4732 Temp     =       301.6881 
-PotEng   =     -4002.4529 E_bond   =         0.2391 E_angle  =         3.4740 
-E_dihed  =         1.6108 E_impro  =         0.0000 E_vdwl   =       724.7899 
-E_coul   =     14726.2085 E_long   =    -19458.7752 Press    =      -774.8301 
-Volume   =     11134.1562 
-SHAKE stats (type/ave/delta) on step 136000
-  2 1.08997 5.78406e-08
-  4 0.944971 0
-  5 0.99997 3.59298e-06
-  6 109.47 0.000370703
----------------- Step   136000 ----- CPU =    366.6304 (sec) ----------------
-TotEng   =     -3360.4256 KinEng   =       634.2988 Temp     =       292.8359 
-PotEng   =     -3994.7244 E_bond   =         0.0879 E_angle  =         1.8263 
-E_dihed  =         1.0077 E_impro  =         0.0000 E_vdwl   =       748.8315 
-E_coul   =     14712.7466 E_long   =    -19459.2245 Press    =      -237.9556 
-Volume   =     11067.9820 
-SHAKE stats (type/ave/delta) on step 137000
-  2 1.09 2.12231e-06
-  4 0.945003 0
-  5 1 6.83108e-06
-  6 109.47 0.0006627
----------------- Step   137000 ----- CPU =    369.2325 (sec) ----------------
-TotEng   =     -3426.4383 KinEng   =       618.1989 Temp     =       285.4031 
-PotEng   =     -4044.6372 E_bond   =         0.1681 E_angle  =         2.0725 
-E_dihed  =         1.3110 E_impro  =         0.0000 E_vdwl   =       817.6580 
-E_coul   =     14592.3415 E_long   =    -19458.1882 Press    =       932.5760 
-Volume   =     10822.0683 
-SHAKE stats (type/ave/delta) on step 138000
-  2 1.09007 5.08049e-07
-  4 0.945061 1.44329e-15
-  5 1.00007 7.21251e-06
-  6 109.47 0.000772884
----------------- Step   138000 ----- CPU =    371.8696 (sec) ----------------
-TotEng   =     -3340.7424 KinEng   =       631.9979 Temp     =       291.7737 
-PotEng   =     -3972.7402 E_bond   =         1.3530 E_angle  =         3.1338 
-E_dihed  =         0.5820 E_impro  =         0.0000 E_vdwl   =       750.6709 
-E_coul   =     14726.4981 E_long   =    -19454.9780 Press    =        97.1124 
-Volume   =     11071.6969 
-SHAKE stats (type/ave/delta) on step 139000
-  2 1.0901 5.70822e-07
-  4 0.945086 1.77636e-15
-  5 1.00009 5.92292e-06
-  6 109.47 0.000458215
----------------- Step   139000 ----- CPU =    374.5129 (sec) ----------------
-TotEng   =     -3388.4367 KinEng   =       632.2978 Temp     =       291.9121 
-PotEng   =     -4020.7345 E_bond   =         1.6257 E_angle  =         3.0940 
-E_dihed  =         0.7842 E_impro  =         0.0000 E_vdwl   =       766.1579 
-E_coul   =     14667.6816 E_long   =    -19460.0779 Press    =       459.7389 
-Volume   =     10651.6322 
-SHAKE stats (type/ave/delta) on step 140000
-  2 1.08984 9.15445e-07
-  4 0.944861 0
-  5 0.999853 4.0985e-06
-  6 109.47 0.000414272
----------------- Step   140000 ----- CPU =    377.2043 (sec) ----------------
-TotEng   =     -3390.3286 KinEng   =       644.2965 Temp     =       297.4516 
-PotEng   =     -4034.6251 E_bond   =         0.0244 E_angle  =         3.5431 
-E_dihed  =         1.4444 E_impro  =         0.0000 E_vdwl   =       743.8407 
-E_coul   =     14675.5914 E_long   =    -19459.0691 Press    =      -680.8468 
-Volume   =     10940.8623 
-SHAKE stats (type/ave/delta) on step 141000
-  2 1.08987 8.46808e-07
-  4 0.944892 0
-  5 0.999886 6.38968e-06
-  6 109.47 0.000594598
----------------- Step   141000 ----- CPU =    379.8575 (sec) ----------------
-TotEng   =     -3414.6525 KinEng   =       618.4048 Temp     =       285.4982 
-PotEng   =     -4033.0573 E_bond   =         0.1170 E_angle  =         3.9576 
-E_dihed  =         0.1154 E_impro  =         0.0000 E_vdwl   =       737.1935 
-E_coul   =     14683.3454 E_long   =    -19457.7863 Press    =      -477.6329 
-Volume   =     10928.3121 
-SHAKE stats (type/ave/delta) on step 142000
-  2 1.08997 5.44939e-06
-  4 0.944975 0
-  5 0.999975 1.18387e-05
-  6 109.47 0.000813081
----------------- Step   142000 ----- CPU =    382.5648 (sec) ----------------
-TotEng   =     -3450.7286 KinEng   =       621.6585 Temp     =       287.0003 
-PotEng   =     -4072.3871 E_bond   =         0.6444 E_angle  =         2.7032 
-E_dihed  =         0.9286 E_impro  =         0.0000 E_vdwl   =       871.7883 
-E_coul   =     14511.3038 E_long   =    -19459.7554 Press    =      1776.0699 
-Volume   =     10755.2468 
-SHAKE stats (type/ave/delta) on step 143000
-  2 1.09012 1.86876e-07
-  4 0.945105 0
-  5 1.00011 3.87387e-06
-  6 109.47 0.000365974
----------------- Step   143000 ----- CPU =    385.2215 (sec) ----------------
-TotEng   =     -3317.7021 KinEng   =       672.3480 Temp     =       310.4020 
-PotEng   =     -3990.0501 E_bond   =         0.5345 E_angle  =         2.8940 
-E_dihed  =         0.7402 E_impro  =         0.0000 E_vdwl   =       795.2842 
-E_coul   =     14670.4196 E_long   =    -19459.9227 Press    =       522.5836 
-Volume   =     11206.5603 
-SHAKE stats (type/ave/delta) on step 144000
-  2 1.08998 2.07055e-06
-  4 0.94498 0
-  5 0.999979 1.00373e-05
-  6 109.47 0.000677441
----------------- Step   144000 ----- CPU =    387.8426 (sec) ----------------
-TotEng   =     -3324.4959 KinEng   =       668.4990 Temp     =       308.6251 
-PotEng   =     -3992.9950 E_bond   =         0.9171 E_angle  =         5.8481 
-E_dihed  =         1.4913 E_impro  =         0.0000 E_vdwl   =       723.8053 
-E_coul   =     14732.0971 E_long   =    -19457.1538 Press    =      -682.2744 
-Volume   =     11034.8280 
-SHAKE stats (type/ave/delta) on step 145000
-  2 1.09003 2.09642e-06
-  4 0.945024 0
-  5 1.00003 5.89547e-06
-  6 109.47 0.000749423
----------------- Step   145000 ----- CPU =    390.6750 (sec) ----------------
-TotEng   =     -3360.9984 KinEng   =       650.1703 Temp     =       300.1633 
-PotEng   =     -4011.1687 E_bond   =         0.4221 E_angle  =         4.7440 
-E_dihed  =         0.1364 E_impro  =         0.0000 E_vdwl   =       777.6670 
-E_coul   =     14665.9350 E_long   =    -19460.0732 Press    =       236.3034 
-Volume   =     10977.2443 
-SHAKE stats (type/ave/delta) on step 146000
-  2 1.08999 1.79345e-06
-  4 0.944991 0
-  5 0.999991 4.88312e-06
-  6 109.47 0.000466271
----------------- Step   146000 ----- CPU =    393.2800 (sec) ----------------
-TotEng   =     -3363.8585 KinEng   =       652.2335 Temp     =       301.1158 
-PotEng   =     -4016.0920 E_bond   =         0.4481 E_angle  =         6.9286 
-E_dihed  =         0.2691 E_impro  =         0.0000 E_vdwl   =       798.6986 
-E_coul   =     14636.2957 E_long   =    -19458.7320 Press    =       385.3284 
-Volume   =     11134.8763 
-SHAKE stats (type/ave/delta) on step 147000
-  2 1.09001 4.43735e-07
-  4 0.94501 0
-  5 1.00001 4.23285e-06
-  6 109.47 0.000397437
----------------- Step   147000 ----- CPU =    395.8574 (sec) ----------------
-TotEng   =     -3391.3248 KinEng   =       649.2168 Temp     =       299.7231 
-PotEng   =     -4040.5416 E_bond   =         1.1981 E_angle  =         4.2781 
-E_dihed  =         1.1350 E_impro  =         0.0000 E_vdwl   =       811.6085 
-E_coul   =     14597.3352 E_long   =    -19456.0967 Press    =       414.5724 
-Volume   =     10969.4680 
-SHAKE stats (type/ave/delta) on step 148000
-  2 1.08996 1.38551e-06
-  4 0.944964 0
-  5 0.999962 3.72398e-06
-  6 109.47 0.00040757
----------------- Step   148000 ----- CPU =    398.4911 (sec) ----------------
-TotEng   =     -3338.5261 KinEng   =       680.0864 Temp     =       313.9746 
-PotEng   =     -4018.6125 E_bond   =         0.9862 E_angle  =         2.5006 
-E_dihed  =         2.0004 E_impro  =         0.0000 E_vdwl   =       761.2831 
-E_coul   =     14674.7987 E_long   =    -19460.1815 Press    =       114.7004 
-Volume   =     10829.5178 
-SHAKE stats (type/ave/delta) on step 149000
-  2 1.09002 1.73463e-06
-  4 0.945014 0
-  5 1.00002 7.76685e-06
-  6 109.47 0.000578892
----------------- Step   149000 ----- CPU =    401.0849 (sec) ----------------
-TotEng   =     -3438.0137 KinEng   =       597.9381 Temp     =       276.0493 
-PotEng   =     -4035.9519 E_bond   =         0.6325 E_angle  =         3.2185 
-E_dihed  =         1.2601 E_impro  =         0.0000 E_vdwl   =       802.4093 
-E_coul   =     14616.0938 E_long   =    -19459.5661 Press    =       344.5974 
-Volume   =     11078.4302 
-SHAKE stats (type/ave/delta) on step 150000
-  2 1.08999 3.65977e-07
-  4 0.944989 0
-  5 0.999989 3.96955e-06
-  6 109.47 0.00036033
----------------- Step   150000 ----- CPU =    403.6757 (sec) ----------------
-TotEng   =     -3367.6493 KinEng   =       686.1077 Temp     =       316.7545 
-PotEng   =     -4053.7570 E_bond   =         0.5076 E_angle  =         6.5103 
-E_dihed  =         0.7923 E_impro  =         0.0000 E_vdwl   =       809.0694 
-E_coul   =     14588.8689 E_long   =    -19459.5055 Press    =       252.8708 
-Volume   =     11030.1351 
-SHAKE stats (type/ave/delta) on step 151000
-  2 1.08994 1.03884e-06
-  4 0.944944 0
-  5 0.999942 4.08398e-06
-  6 109.47 0.000403444
----------------- Step   151000 ----- CPU =    406.2697 (sec) ----------------
-TotEng   =     -3409.7030 KinEng   =       654.4674 Temp     =       302.1471 
-PotEng   =     -4064.1704 E_bond   =         0.2638 E_angle  =         3.1592 
-E_dihed  =         0.0959 E_impro  =         0.0000 E_vdwl   =       814.8078 
-E_coul   =     14579.5928 E_long   =    -19462.0899 Press    =       854.6638 
-Volume   =     10744.6814 
-SHAKE stats (type/ave/delta) on step 152000
-  2 1.08997 2.41076e-06
-  4 0.94497 0
-  5 0.999973 1.12165e-05
-  6 109.47 0.000982904
----------------- Step   152000 ----- CPU =    408.9230 (sec) ----------------
-TotEng   =     -3363.4593 KinEng   =       645.0549 Temp     =       297.8017 
-PotEng   =     -4008.5142 E_bond   =         0.2779 E_angle  =         2.6203 
-E_dihed  =         0.5049 E_impro  =         0.0000 E_vdwl   =       767.9006 
-E_coul   =     14679.9715 E_long   =    -19459.7893 Press    =        17.4809 
-Volume   =     10938.3548 
-SHAKE stats (type/ave/delta) on step 153000
-  2 1.08996 2.02113e-06
-  4 0.944961 0
-  5 0.999964 9.43177e-06
-  6 109.47 0.00112788
----------------- Step   153000 ----- CPU =    411.5986 (sec) ----------------
-TotEng   =     -3358.9164 KinEng   =       666.2565 Temp     =       307.5898 
-PotEng   =     -4025.1729 E_bond   =         0.1638 E_angle  =         5.0841 
-E_dihed  =         0.1994 E_impro  =         0.0000 E_vdwl   =       763.8507 
-E_coul   =     14666.0322 E_long   =    -19460.5030 Press    =       -52.1848 
-Volume   =     10938.4671 
-SHAKE stats (type/ave/delta) on step 154000
-  2 1.09001 6.99532e-08
-  4 0.945007 0
-  5 1.00001 3.3608e-06
-  6 109.47 0.000348835
----------------- Step   154000 ----- CPU =    414.1978 (sec) ----------------
-TotEng   =     -3455.6325 KinEng   =       632.7683 Temp     =       292.1293 
-PotEng   =     -4088.4008 E_bond   =         0.0463 E_angle  =         3.9983 
-E_dihed  =         0.7236 E_impro  =         0.0000 E_vdwl   =       757.7438 
-E_coul   =     14607.7110 E_long   =    -19458.6238 Press    =     -1011.6845 
-Volume   =     11121.2163 
-SHAKE stats (type/ave/delta) on step 155000
-  2 1.08998 1.77614e-07
-  4 0.944986 0
-  5 0.999986 3.82419e-06
-  6 109.47 0.000364391
----------------- Step   155000 ----- CPU =    416.8884 (sec) ----------------
-TotEng   =     -3363.4175 KinEng   =       655.6873 Temp     =       302.7103 
-PotEng   =     -4019.1048 E_bond   =         0.5445 E_angle  =         3.1508 
-E_dihed  =         1.7492 E_impro  =         0.0000 E_vdwl   =       774.8011 
-E_coul   =     14658.4294 E_long   =    -19457.7796 Press    =       240.8293 
-Volume   =     10874.3026 
-SHAKE stats (type/ave/delta) on step 156000
-  2 1.09004 6.18912e-07
-  4 0.945037 0
-  5 1.00004 5.33013e-06
-  6 109.47 0.000419394
----------------- Step   156000 ----- CPU =    419.5803 (sec) ----------------
-TotEng   =     -3401.5392 KinEng   =       605.8364 Temp     =       279.6957 
-PotEng   =     -4007.3756 E_bond   =         1.0203 E_angle  =         1.9873 
-E_dihed  =         1.4243 E_impro  =         0.0000 E_vdwl   =       743.9619 
-E_coul   =     14703.0652 E_long   =    -19458.8346 Press    =      -134.2477 
-Volume   =     10933.6834 
-SHAKE stats (type/ave/delta) on step 157000
-  2 1.08997 1.26294e-07
-  4 0.944974 0
-  5 0.999973 3.68923e-06
-  6 109.47 0.000354925
----------------- Step   157000 ----- CPU =    422.2433 (sec) ----------------
-TotEng   =     -3451.4028 KinEng   =       645.1618 Temp     =       297.8510 
-PotEng   =     -4096.5647 E_bond   =         0.1887 E_angle  =         2.3483 
-E_dihed  =         0.4555 E_impro  =         0.0000 E_vdwl   =       781.3483 
-E_coul   =     14577.1347 E_long   =    -19458.0400 Press    =      -444.8829 
-Volume   =     11019.7801 
-SHAKE stats (type/ave/delta) on step 158000
-  2 1.09007 1.14321e-06
-  4 0.945066 0
-  5 1.00007 7.70244e-06
-  6 109.47 0.000725511
----------------- Step   158000 ----- CPU =    425.0133 (sec) ----------------
-TotEng   =     -3394.0512 KinEng   =       641.8616 Temp     =       296.3274 
-PotEng   =     -4035.9127 E_bond   =         1.4153 E_angle  =         1.9973 
-E_dihed  =         0.1594 E_impro  =         0.0000 E_vdwl   =       790.5261 
-E_coul   =     14629.4455 E_long   =    -19459.4562 Press    =       208.6590 
-Volume   =     11176.0010 
-SHAKE stats (type/ave/delta) on step 159000
-  2 1.08994 5.82959e-07
-  4 0.944948 0
-  5 0.999945 6.57773e-06
-  6 109.47 0.000593057
----------------- Step   159000 ----- CPU =    427.9515 (sec) ----------------
-TotEng   =     -3385.5779 KinEng   =       643.7314 Temp     =       297.1906 
-PotEng   =     -4029.3093 E_bond   =         1.3828 E_angle  =         3.1112 
-E_dihed  =         0.2153 E_impro  =         0.0000 E_vdwl   =       724.6444 
-E_coul   =     14700.8130 E_long   =    -19459.4759 Press    =     -1202.8265 
-Volume   =     10980.4406 
-SHAKE stats (type/ave/delta) on step 160000
-  2 1.08999 5.19324e-06
-  4 0.944993 1.66533e-15
-  5 0.999996 2.15618e-05
-  6 109.47 0.00133458
----------------- Step   160000 ----- CPU =    430.9138 (sec) ----------------
-TotEng   =     -3388.7564 KinEng   =       652.1920 Temp     =       301.0967 
-PotEng   =     -4040.9484 E_bond   =         0.2761 E_angle  =         2.9631 
-E_dihed  =         0.2548 E_impro  =         0.0000 E_vdwl   =       766.1469 
-E_coul   =     14650.6146 E_long   =    -19461.2039 Press    =      -248.0523 
-Volume   =     10899.5153 
-SHAKE stats (type/ave/delta) on step 161000
-  2 1.09009 3.81231e-07
-  4 0.945082 0
-  5 1.00009 6.57664e-06
-  6 109.47 0.000514343
----------------- Step   161000 ----- CPU =    433.8431 (sec) ----------------
-TotEng   =     -3390.7662 KinEng   =       663.8358 Temp     =       306.4722 
-PotEng   =     -4054.6020 E_bond   =         0.2406 E_angle  =         4.4300 
-E_dihed  =         0.3522 E_impro  =         0.0000 E_vdwl   =       773.3629 
-E_coul   =     14627.6192 E_long   =    -19460.6069 Press    =       199.9377 
-Volume   =     10908.0638 
-SHAKE stats (type/ave/delta) on step 162000
-  2 1.08996 3.01288e-07
-  4 0.944962 1.22125e-15
-  5 0.99996 4.3598e-06
-  6 109.47 0.000389502
----------------- Step   162000 ----- CPU =    436.7282 (sec) ----------------
-TotEng   =     -3351.2550 KinEng   =       654.5839 Temp     =       302.2009 
-PotEng   =     -4005.8388 E_bond   =         0.2319 E_angle  =         3.1917 
-E_dihed  =         0.7008 E_impro  =         0.0000 E_vdwl   =       785.4763 
-E_coul   =     14663.1441 E_long   =    -19458.5836 Press    =       456.7480 
-Volume   =     10917.5353 
-SHAKE stats (type/ave/delta) on step 163000
-  2 1.09004 1.90203e-06
-  4 0.945032 0
-  5 1.00003 1.14565e-05
-  6 109.47 0.00116019
----------------- Step   163000 ----- CPU =    439.6049 (sec) ----------------
-TotEng   =     -3327.4852 KinEng   =       659.0673 Temp     =       304.2707 
-PotEng   =     -3986.5525 E_bond   =         1.6611 E_angle  =         3.6879 
-E_dihed  =         1.3903 E_impro  =         0.0000 E_vdwl   =       737.1142 
-E_coul   =     14728.5082 E_long   =    -19458.9141 Press    =       -57.6768 
-Volume   =     10887.0321 
-SHAKE stats (type/ave/delta) on step 164000
-  2 1.09005 2.3947e-06
-  4 0.945041 0
-  5 1.00004 8.70464e-06
-  6 109.47 0.00077297
----------------- Step   164000 ----- CPU =    442.4622 (sec) ----------------
-TotEng   =     -3424.4305 KinEng   =       640.6958 Temp     =       295.7892 
-PotEng   =     -4065.1262 E_bond   =         0.5796 E_angle  =         2.9402 
-E_dihed  =         1.1215 E_impro  =         0.0000 E_vdwl   =       752.8541 
-E_coul   =     14640.0501 E_long   =    -19462.6717 Press    =      -766.6607 
-Volume   =     11059.1988 
-SHAKE stats (type/ave/delta) on step 165000
-  2 1.09007 5.37149e-07
-  4 0.945058 0
-  5 1.00006 3.80805e-06
-  6 109.47 0.000378641
----------------- Step   165000 ----- CPU =    445.3198 (sec) ----------------
-TotEng   =     -3355.8163 KinEng   =       673.4387 Temp     =       310.9056 
-PotEng   =     -4029.2551 E_bond   =         1.3718 E_angle  =         3.6509 
-E_dihed  =         0.7111 E_impro  =         0.0000 E_vdwl   =       730.1570 
-E_coul   =     14694.9926 E_long   =    -19460.1384 Press    =      -809.3116 
-Volume   =     10980.8913 
-SHAKE stats (type/ave/delta) on step 166000
-  2 1.08993 6.21995e-07
-  4 0.944938 0
-  5 0.999936 9.43919e-06
-  6 109.47 0.00061006
----------------- Step   166000 ----- CPU =    448.1663 (sec) ----------------
-TotEng   =     -3371.6102 KinEng   =       650.4437 Temp     =       300.2895 
-PotEng   =     -4022.0539 E_bond   =         4.5286 E_angle  =         2.5242 
-E_dihed  =         0.8844 E_impro  =         0.0000 E_vdwl   =       780.4198 
-E_coul   =     14646.6524 E_long   =    -19457.0633 Press    =      1116.5241 
-Volume   =     10673.7806 
-SHAKE stats (type/ave/delta) on step 167000
-  2 1.08997 4.17079e-07
-  4 0.944972 0
-  5 0.999972 7.05037e-06
-  6 109.47 0.000491988
----------------- Step   167000 ----- CPU =    451.0647 (sec) ----------------
-TotEng   =     -3376.2873 KinEng   =       615.4615 Temp     =       284.1393 
-PotEng   =     -3991.7488 E_bond   =         3.8257 E_angle  =         3.4686 
-E_dihed  =         2.1380 E_impro  =         0.0000 E_vdwl   =       666.6348 
-E_coul   =     14791.4817 E_long   =    -19459.2976 Press    =     -1746.3081 
-Volume   =     10835.6677 
-SHAKE stats (type/ave/delta) on step 168000
-  2 1.09004 2.31928e-07
-  4 0.945039 0
-  5 1.00004 4.00589e-06
-  6 109.47 0.000364571
----------------- Step   168000 ----- CPU =    453.8091 (sec) ----------------
-TotEng   =     -3371.0782 KinEng   =       632.8431 Temp     =       292.1639 
-PotEng   =     -4003.9213 E_bond   =         0.1699 E_angle  =         3.8397 
-E_dihed  =         0.6907 E_impro  =         0.0000 E_vdwl   =       779.2611 
-E_coul   =     14672.2825 E_long   =    -19460.1653 Press    =       332.6559 
-Volume   =     11004.1529 
-SHAKE stats (type/ave/delta) on step 169000
-  2 1.08998 1.85787e-07
-  4 0.944983 0
-  5 0.999983 4.13461e-06
-  6 109.47 0.000377473
----------------- Step   169000 ----- CPU =    456.8774 (sec) ----------------
-TotEng   =     -3408.4666 KinEng   =       637.1579 Temp     =       294.1559 
-PotEng   =     -4045.6245 E_bond   =         0.0731 E_angle  =         5.8102 
-E_dihed  =         0.4116 E_impro  =         0.0000 E_vdwl   =       782.4717 
-E_coul   =     14624.9582 E_long   =    -19459.3491 Press    =       209.6424 
-Volume   =     11006.3771 
-SHAKE stats (type/ave/delta) on step 170000
-  2 1.09002 1.57341e-06
-  4 0.945021 0
-  5 1.00002 8.10826e-06
-  6 109.47 0.000784012
----------------- Step   170000 ----- CPU =    459.8168 (sec) ----------------
-TotEng   =     -3386.6373 KinEng   =       610.0571 Temp     =       281.6443 
-PotEng   =     -3996.6944 E_bond   =         0.5232 E_angle  =         3.4709 
-E_dihed  =         2.2041 E_impro  =         0.0000 E_vdwl   =       801.4342 
-E_coul   =     14653.3715 E_long   =    -19457.6982 Press    =      1117.6011 
-Volume   =     10703.4712 
-SHAKE stats (type/ave/delta) on step 171000
-  2 1.09002 2.58166e-06
-  4 0.945017 0
-  5 1.00002 1.55481e-05
-  6 109.47 0.00172545
----------------- Step   171000 ----- CPU =    462.7481 (sec) ----------------
-TotEng   =     -3331.0566 KinEng   =       652.0840 Temp     =       301.0468 
-PotEng   =     -3983.1406 E_bond   =         0.3526 E_angle  =         6.3720 
-E_dihed  =         0.1703 E_impro  =         0.0000 E_vdwl   =       722.5216 
-E_coul   =     14745.2748 E_long   =    -19457.8318 Press    =      -307.1629 
-Volume   =     10798.4726 
-SHAKE stats (type/ave/delta) on step 172000
-  2 1.08991 2.33209e-06
-  4 0.944922 0
-  5 0.999918 9.77983e-06
-  6 109.47 0.00088632
----------------- Step   172000 ----- CPU =    465.6360 (sec) ----------------
-TotEng   =     -3366.1652 KinEng   =       639.7355 Temp     =       295.3459 
-PotEng   =     -4005.9007 E_bond   =         0.5510 E_angle  =         5.0328 
-E_dihed  =         1.8717 E_impro  =         0.0000 E_vdwl   =       787.9534 
-E_coul   =     14657.9953 E_long   =    -19459.3049 Press    =       220.0978 
-Volume   =     11041.1164 
-SHAKE stats (type/ave/delta) on step 173000
-  2 1.09009 7.2045e-07
-  4 0.945079 7.77156e-16
-  5 1.00008 5.09407e-06
-  6 109.47 0.000474912
----------------- Step   173000 ----- CPU =    468.5763 (sec) ----------------
-TotEng   =     -3296.3137 KinEng   =       658.6801 Temp     =       304.0920 
-PotEng   =     -3954.9939 E_bond   =         0.6691 E_angle  =         3.3740 
-E_dihed  =         0.2303 E_impro  =         0.0000 E_vdwl   =       720.7941 
-E_coul   =     14778.0459 E_long   =    -19458.1073 Press    =      -147.1790 
-Volume   =     10843.6575 
-SHAKE stats (type/ave/delta) on step 174000
-  2 1.08995 9.69369e-07
-  4 0.944958 0
-  5 0.999955 8.37924e-06
-  6 109.47 0.000692531
----------------- Step   174000 ----- CPU =    471.5023 (sec) ----------------
-TotEng   =     -3391.5964 KinEng   =       640.4043 Temp     =       295.6546 
-PotEng   =     -4032.0007 E_bond   =         1.1433 E_angle  =         2.7749 
-E_dihed  =         0.9863 E_impro  =         0.0000 E_vdwl   =       739.0087 
-E_coul   =     14681.2929 E_long   =    -19457.2067 Press    =      -484.5558 
-Volume   =     10974.3788 
-SHAKE stats (type/ave/delta) on step 175000
-  2 1.08985 3.78535e-06
-  4 0.944872 0
-  5 0.999867 1.07889e-05
-  6 109.47 0.000923077
----------------- Step   175000 ----- CPU =    474.3484 (sec) ----------------
-TotEng   =     -3369.9114 KinEng   =       656.3962 Temp     =       303.0376 
-PotEng   =     -4026.3076 E_bond   =         0.2575 E_angle  =         2.7235 
-E_dihed  =         0.0299 E_impro  =         0.0000 E_vdwl   =       795.8323 
-E_coul   =     14634.0235 E_long   =    -19459.1743 Press    =       637.6820 
-Volume   =     10947.5504 
-SHAKE stats (type/ave/delta) on step 176000
-  2 1.09001 1.46084e-06
-  4 0.945008 0
-  5 1.00001 9.73483e-06
-  6 109.47 0.00113736
----------------- Step   176000 ----- CPU =    477.2655 (sec) ----------------
-TotEng   =     -3393.1620 KinEng   =       660.1761 Temp     =       304.7827 
-PotEng   =     -4053.3381 E_bond   =         0.4591 E_angle  =         2.2683 
-E_dihed  =         0.2591 E_impro  =         0.0000 E_vdwl   =       767.7547 
-E_coul   =     14634.0881 E_long   =    -19458.1673 Press    =      -518.9488 
-Volume   =     11065.8628 
-SHAKE stats (type/ave/delta) on step 177000
-  2 1.09005 6.18789e-08
-  4 0.945041 0
-  5 1.00004 3.68972e-06
-  6 109.47 0.000355252
----------------- Step   177000 ----- CPU =    480.2023 (sec) ----------------
-TotEng   =     -3414.7977 KinEng   =       623.6280 Temp     =       287.9095 
-PotEng   =     -4038.4257 E_bond   =         0.2688 E_angle  =         3.2856 
-E_dihed  =         2.3537 E_impro  =         0.0000 E_vdwl   =       800.1642 
-E_coul   =     14615.3010 E_long   =    -19459.7990 Press    =       274.0742 
-Volume   =     11176.5361 
-SHAKE stats (type/ave/delta) on step 178000
-  2 1.08999 1.92941e-06
-  4 0.944994 0
-  5 0.999995 4.84827e-06
-  6 109.47 0.000488907
----------------- Step   178000 ----- CPU =    483.0960 (sec) ----------------
-TotEng   =     -3362.4030 KinEng   =       639.0824 Temp     =       295.0443 
-PotEng   =     -4001.4854 E_bond   =         0.3230 E_angle  =         3.7547 
-E_dihed  =         0.5351 E_impro  =         0.0000 E_vdwl   =       722.1814 
-E_coul   =     14730.1628 E_long   =    -19458.4424 Press    =      -846.2395 
-Volume   =     11041.5422 
-SHAKE stats (type/ave/delta) on step 179000
-  2 1.09013 5.80762e-08
-  4 0.94511 0
-  5 1.00012 3.58809e-06
-  6 109.47 0.000339472
----------------- Step   179000 ----- CPU =    486.0960 (sec) ----------------
-TotEng   =     -3387.6000 KinEng   =       640.7062 Temp     =       295.7940 
-PotEng   =     -4028.3063 E_bond   =         0.8249 E_angle  =         3.1503 
-E_dihed  =         1.7322 E_impro  =         0.0000 E_vdwl   =       770.1569 
-E_coul   =     14654.4759 E_long   =    -19458.6465 Press    =       -70.2032 
-Volume   =     10967.1974 
-SHAKE stats (type/ave/delta) on step 180000
-  2 1.08997 1.7081e-06
-  4 0.944978 0
-  5 0.999977 9.59305e-06
-  6 109.47 0.000773202
----------------- Step   180000 ----- CPU =    488.9662 (sec) ----------------
-TotEng   =     -3390.1795 KinEng   =       652.2288 Temp     =       301.1136 
-PotEng   =     -4042.4082 E_bond   =         0.8166 E_angle  =         4.4020 
-E_dihed  =         0.3680 E_impro  =         0.0000 E_vdwl   =       800.0310 
-E_coul   =     14612.0365 E_long   =    -19460.0623 Press    =       809.1873 
-Volume   =     10871.4382 
-SHAKE stats (type/ave/delta) on step 181000
-  2 1.08997 1.91639e-07
-  4 0.944976 0
-  5 0.999976 4.8419e-06
-  6 109.47 0.000388041
----------------- Step   181000 ----- CPU =    491.8353 (sec) ----------------
-TotEng   =     -3403.2000 KinEng   =       644.6851 Temp     =       297.6310 
-PotEng   =     -4047.8852 E_bond   =         0.3166 E_angle  =         3.1032 
-E_dihed  =         0.8693 E_impro  =         0.0000 E_vdwl   =       796.7703 
-E_coul   =     14609.3837 E_long   =    -19458.3283 Press    =       219.2020 
-Volume   =     11160.7988 
-SHAKE stats (type/ave/delta) on step 182000
-  2 1.09001 7.58619e-08
-  4 0.945008 0
-  5 1.00001 3.81807e-06
-  6 109.47 0.000383771
----------------- Step   182000 ----- CPU =    494.7437 (sec) ----------------
-TotEng   =     -3393.3734 KinEng   =       634.5455 Temp     =       292.9498 
-PotEng   =     -4027.9190 E_bond   =         1.6727 E_angle  =         1.8484 
-E_dihed  =         0.9728 E_impro  =         0.0000 E_vdwl   =       789.2256 
-E_coul   =     14636.9799 E_long   =    -19458.6183 Press    =       640.8374 
-Volume   =     10833.9048 
-SHAKE stats (type/ave/delta) on step 183000
-  2 1.09019 1.38671e-06
-  4 0.945168 0
-  5 1.00018 6.6883e-06
-  6 109.47 0.000682941
----------------- Step   183000 ----- CPU =    497.5807 (sec) ----------------
-TotEng   =     -3379.8031 KinEng   =       676.1199 Temp     =       312.1434 
-PotEng   =     -4055.9230 E_bond   =         0.1525 E_angle  =         2.1917 
-E_dihed  =         0.6853 E_impro  =         0.0000 E_vdwl   =       738.1735 
-E_coul   =     14662.2298 E_long   =    -19459.3559 Press    =      -675.0467 
-Volume   =     11017.9663 
-SHAKE stats (type/ave/delta) on step 184000
-  2 1.08998 5.61132e-07
-  4 0.944986 0
-  5 0.999985 5.1441e-06
-  6 109.47 0.000488081
----------------- Step   184000 ----- CPU =    500.5051 (sec) ----------------
-TotEng   =     -3428.0262 KinEng   =       656.0106 Temp     =       302.8596 
-PotEng   =     -4084.0368 E_bond   =         0.1507 E_angle  =         1.1329 
-E_dihed  =         0.9198 E_impro  =         0.0000 E_vdwl   =       759.3011 
-E_coul   =     14615.3648 E_long   =    -19460.9062 Press    =      -329.7866 
-Volume   =     10755.2620 
-SHAKE stats (type/ave/delta) on step 185000
-  2 1.09004 1.23635e-06
-  4 0.945037 0
-  5 1.00004 9.03294e-06
-  6 109.47 0.000924685
----------------- Step   185000 ----- CPU =    503.3533 (sec) ----------------
-TotEng   =     -3386.1549 KinEng   =       625.7773 Temp     =       288.9018 
-PotEng   =     -4011.9322 E_bond   =         0.0663 E_angle  =         2.4660 
-E_dihed  =         0.1391 E_impro  =         0.0000 E_vdwl   =       790.1772 
-E_coul   =     14652.6469 E_long   =    -19457.4278 Press    =       519.2247 
-Volume   =     10902.5193 
-SHAKE stats (type/ave/delta) on step 186000
-  2 1.0901 1.69927e-07
-  4 0.94509 0
-  5 1.0001 3.51708e-06
-  6 109.47 0.000384607
----------------- Step   186000 ----- CPU =    506.1682 (sec) ----------------
-TotEng   =     -3292.5670 KinEng   =       659.1161 Temp     =       304.2933 
-PotEng   =     -3951.6831 E_bond   =         0.5038 E_angle  =         2.7354 
-E_dihed  =         1.9774 E_impro  =         0.0000 E_vdwl   =       679.5818 
-E_coul   =     14822.9657 E_long   =    -19459.4471 Press    =     -1235.6294 
-Volume   =     11188.8695 
-SHAKE stats (type/ave/delta) on step 187000
-  2 1.08984 1.5263e-06
-  4 0.944858 6.66134e-16
-  5 0.999852 1.06847e-05
-  6 109.47 0.00103209
----------------- Step   187000 ----- CPU =    509.0191 (sec) ----------------
-TotEng   =     -3392.7115 KinEng   =       659.3216 Temp     =       304.3882 
-PotEng   =     -4052.0330 E_bond   =         0.4303 E_angle  =         4.7803 
-E_dihed  =         3.4023 E_impro  =         0.0000 E_vdwl   =       819.1488 
-E_coul   =     14578.7802 E_long   =    -19458.5749 Press    =       662.8410 
-Volume   =     10991.1529 
-SHAKE stats (type/ave/delta) on step 188000
-  2 1.09006 2.42696e-06
-  4 0.945048 0
-  5 1.00005 8.85107e-06
-  6 109.47 0.00091456
----------------- Step   188000 ----- CPU =    511.9809 (sec) ----------------
-TotEng   =     -3346.7194 KinEng   =       636.7620 Temp     =       293.9731 
-PotEng   =     -3983.4814 E_bond   =         0.4150 E_angle  =         2.6654 
-E_dihed  =         1.8234 E_impro  =         0.0000 E_vdwl   =       765.6696 
-E_coul   =     14705.4106 E_long   =    -19459.4655 Press    =       601.0924 
-Volume   =     10916.9613 
-SHAKE stats (type/ave/delta) on step 189000
-  2 1.09002 1.40774e-07
-  4 0.945021 0
-  5 1.00002 5.30675e-06
-  6 109.47 0.000430727
----------------- Step   189000 ----- CPU =    514.9147 (sec) ----------------
-TotEng   =     -3412.6425 KinEng   =       620.6166 Temp     =       286.5193 
-PotEng   =     -4033.2590 E_bond   =         1.1649 E_angle  =         3.5453 
-E_dihed  =         0.5162 E_impro  =         0.0000 E_vdwl   =       746.1472 
-E_coul   =     14673.8993 E_long   =    -19458.5321 Press    =      -438.2713 
-Volume   =     10845.5740 
-SHAKE stats (type/ave/delta) on step 190000
-  2 1.08994 1.69763e-06
-  4 0.944945 0
-  5 0.999943 7.82275e-06
-  6 109.47 0.000865487
----------------- Step   190000 ----- CPU =    517.7559 (sec) ----------------
-TotEng   =     -3417.8160 KinEng   =       630.0876 Temp     =       290.8917 
-PotEng   =     -4047.9036 E_bond   =         0.1633 E_angle  =         3.0480 
-E_dihed  =         0.0980 E_impro  =         0.0000 E_vdwl   =       773.7939 
-E_coul   =     14634.8538 E_long   =    -19459.8606 Press    =       -40.3336 
-Volume   =     10860.7767 
-SHAKE stats (type/ave/delta) on step 191000
-  2 1.09002 1.02061e-06
-  4 0.945016 0
-  5 1.00002 5.12875e-06
-  6 109.47 0.000527182
----------------- Step   191000 ----- CPU =    520.7277 (sec) ----------------
-TotEng   =     -3395.2827 KinEng   =       653.8014 Temp     =       301.8396 
-PotEng   =     -4049.0841 E_bond   =         0.0274 E_angle  =         3.4096 
-E_dihed  =         1.4733 E_impro  =         0.0000 E_vdwl   =       709.1326 
-E_coul   =     14698.0104 E_long   =    -19461.1374 Press    =     -1441.6131 
-Volume   =     10959.4672 
-SHAKE stats (type/ave/delta) on step 192000
-  2 1.09006 1.25225e-06
-  4 0.945053 0
-  5 1.00006 7.49549e-06
-  6 109.47 0.000534165
----------------- Step   192000 ----- CPU =    523.5951 (sec) ----------------
-TotEng   =     -3387.2793 KinEng   =       657.8198 Temp     =       303.6948 
-PotEng   =     -4045.0991 E_bond   =         1.5448 E_angle  =         2.0383 
-E_dihed  =         0.6696 E_impro  =         0.0000 E_vdwl   =       766.0695 
-E_coul   =     14644.6857 E_long   =    -19460.1070 Press    =       152.2151 
-Volume   =     10837.9514 
-SHAKE stats (type/ave/delta) on step 193000
-  2 1.09009 1.63778e-06
-  4 0.94508 0
-  5 1.00009 6.25176e-06
-  6 109.47 0.000489956
----------------- Step   193000 ----- CPU =    526.5141 (sec) ----------------
-TotEng   =     -3387.9505 KinEng   =       653.3738 Temp     =       301.6422 
-PotEng   =     -4041.3242 E_bond   =         0.2545 E_angle  =         2.2588 
-E_dihed  =         1.1720 E_impro  =         0.0000 E_vdwl   =       728.7280 
-E_coul   =     14682.9233 E_long   =    -19456.6609 Press    =      -291.9944 
-Volume   =     10749.6380 
-SHAKE stats (type/ave/delta) on step 194000
-  2 1.09007 3.05483e-06
-  4 0.94506 0
-  5 1.00006 7.74286e-06
-  6 109.47 0.000623055
----------------- Step   194000 ----- CPU =    529.4024 (sec) ----------------
-TotEng   =     -3302.3436 KinEng   =       658.2621 Temp     =       303.8990 
-PotEng   =     -3960.6057 E_bond   =         0.6391 E_angle  =         3.3090 
-E_dihed  =         0.1508 E_impro  =         0.0000 E_vdwl   =       696.9199 
-E_coul   =     14796.4695 E_long   =    -19458.0940 Press    =      -667.9391 
-Volume   =     10815.4288 
-SHAKE stats (type/ave/delta) on step 195000
-  2 1.08999 7.02981e-07
-  4 0.944991 0
-  5 0.999991 4.21187e-06
-  6 109.47 0.000461249
----------------- Step   195000 ----- CPU =    532.2690 (sec) ----------------
-TotEng   =     -3290.1191 KinEng   =       656.8624 Temp     =       303.2528 
-PotEng   =     -3946.9815 E_bond   =         0.6619 E_angle  =         2.8609 
-E_dihed  =         0.8783 E_impro  =         0.0000 E_vdwl   =       698.6491 
-E_coul   =     14810.0406 E_long   =    -19460.0723 Press    =     -1011.4882 
-Volume   =     11344.5619 
-SHAKE stats (type/ave/delta) on step 196000
-  2 1.09009 3.37905e-07
-  4 0.945079 0
-  5 1.00008 4.30135e-06
-  6 109.47 0.000399243
----------------- Step   196000 ----- CPU =    535.1300 (sec) ----------------
-TotEng   =     -3418.9473 KinEng   =       632.5817 Temp     =       292.0432 
-PotEng   =     -4051.5290 E_bond   =         1.0356 E_angle  =         3.2413 
-E_dihed  =         0.1203 E_impro  =         0.0000 E_vdwl   =       807.5582 
-E_coul   =     14595.5128 E_long   =    -19458.9972 Press    =       648.0350 
-Volume   =     10798.1933 
-SHAKE stats (type/ave/delta) on step 197000
-  2 1.09009 1.05928e-07
-  4 0.945077 0
-  5 1.00008 3.44408e-06
-  6 109.47 0.000360129
----------------- Step   197000 ----- CPU =    538.0433 (sec) ----------------
-TotEng   =     -3344.0022 KinEng   =       681.7051 Temp     =       314.7219 
-PotEng   =     -4025.7072 E_bond   =         0.0858 E_angle  =         2.7816 
-E_dihed  =         0.5267 E_impro  =         0.0000 E_vdwl   =       788.3437 
-E_coul   =     14642.2164 E_long   =    -19459.6614 Press    =       284.1911 
-Volume   =     11124.7803 
-SHAKE stats (type/ave/delta) on step 198000
-  2 1.08995 9.66334e-07
-  4 0.944955 0
-  5 0.999952 7.10471e-06
-  6 109.47 0.000697761
----------------- Step   198000 ----- CPU =    540.9814 (sec) ----------------
-TotEng   =     -3362.6360 KinEng   =       660.0432 Temp     =       304.7213 
-PotEng   =     -4022.6792 E_bond   =         0.6091 E_angle  =         1.7618 
-E_dihed  =         0.3758 E_impro  =         0.0000 E_vdwl   =       741.9640 
-E_coul   =     14690.9194 E_long   =    -19458.3092 Press    =      -408.4661 
-Volume   =     10912.4019 
-SHAKE stats (type/ave/delta) on step 199000
-  2 1.09006 5.10502e-07
-  4 0.94505 0
-  5 1.00005 5.69278e-06
-  6 109.47 0.000507024
----------------- Step   199000 ----- CPU =    543.8190 (sec) ----------------
-TotEng   =     -3400.4143 KinEng   =       629.2157 Temp     =       290.4892 
-PotEng   =     -4029.6301 E_bond   =         0.0620 E_angle  =         3.1092 
-E_dihed  =         0.9791 E_impro  =         0.0000 E_vdwl   =       800.3738 
-E_coul   =     14625.7561 E_long   =    -19459.9103 Press    =       256.1492 
-Volume   =     11151.6821 
-SHAKE stats (type/ave/delta) on step 200000
-  2 1.08997 2.92252e-06
-  4 0.944975 0
-  5 0.999975 1.64273e-05
-  6 109.47 0.00168473
----------------- Step   200000 ----- CPU =    546.7019 (sec) ----------------
-TotEng   =     -3385.6784 KinEng   =       649.4002 Temp     =       299.8077 
-PotEng   =     -4035.0785 E_bond   =         1.0174 E_angle  =         2.2324 
-E_dihed  =         0.3367 E_impro  =         0.0000 E_vdwl   =       769.1386 
-E_coul   =     14653.2430 E_long   =    -19461.0466 Press    =        94.3847 
-Volume   =     10898.4988 
-SHAKE stats (type/ave/delta) on step 201000
-  2 1.09004 7.53478e-07
-  4 0.945035 0
-  5 1.00004 5.14294e-06
-  6 109.47 0.000371104
----------------- Step   201000 ----- CPU =    549.7059 (sec) ----------------
-TotEng   =     -3404.6124 KinEng   =       645.1091 Temp     =       297.8267 
-PotEng   =     -4049.7215 E_bond   =         0.0101 E_angle  =         3.7739 
-E_dihed  =         1.3747 E_impro  =         0.0000 E_vdwl   =       781.5914 
-E_coul   =     14622.9965 E_long   =    -19459.4682 Press    =       124.8549 
-Volume   =     10876.5839 
-SHAKE stats (type/ave/delta) on step 202000
-  2 1.09003 3.75903e-07
-  4 0.945025 0
-  5 1.00003 4.32677e-06
-  6 109.47 0.000421092
----------------- Step   202000 ----- CPU =    552.7276 (sec) ----------------
-TotEng   =     -3407.3310 KinEng   =       636.2218 Temp     =       293.7237 
-PotEng   =     -4043.5528 E_bond   =         0.0400 E_angle  =         2.3229 
-E_dihed  =         0.3705 E_impro  =         0.0000 E_vdwl   =       740.7393 
-E_coul   =     14673.4714 E_long   =    -19460.4970 Press    =      -747.7678 
-Volume   =     10947.2159 
-SHAKE stats (type/ave/delta) on step 203000
-  2 1.08999 3.4359e-07
-  4 0.944991 0
-  5 0.999992 4.89384e-06
-  6 109.47 0.000358298
----------------- Step   203000 ----- CPU =    555.5628 (sec) ----------------
-TotEng   =     -3343.0954 KinEng   =       664.2807 Temp     =       306.6776 
-PotEng   =     -4007.3761 E_bond   =         0.1939 E_angle  =         2.7949 
-E_dihed  =         0.1248 E_impro  =         0.0000 E_vdwl   =       774.3552 
-E_coul   =     14675.9417 E_long   =    -19460.7866 Press    =       294.7674 
-Volume   =     10984.8229 
-SHAKE stats (type/ave/delta) on step 204000
-  2 1.09 1.99923e-07
-  4 0.944998 0
-  5 0.999999 4.52082e-06
-  6 109.47 0.000380895
----------------- Step   204000 ----- CPU =    558.4328 (sec) ----------------
-TotEng   =     -3397.5580 KinEng   =       663.7265 Temp     =       306.4218 
-PotEng   =     -4061.2845 E_bond   =         0.2672 E_angle  =         4.6545 
-E_dihed  =         0.8573 E_impro  =         0.0000 E_vdwl   =       799.7168 
-E_coul   =     14588.0090 E_long   =    -19454.7893 Press    =       234.9510 
-Volume   =     11051.1062 
-SHAKE stats (type/ave/delta) on step 205000
-  2 1.08995 1.77426e-07
-  4 0.944957 0
-  5 0.999955 4.19462e-06
-  6 109.47 0.000378392
----------------- Step   205000 ----- CPU =    561.3302 (sec) ----------------
-TotEng   =     -3394.1000 KinEng   =       634.1772 Temp     =       292.7798 
-PotEng   =     -4028.2772 E_bond   =         0.2967 E_angle  =         2.0040 
-E_dihed  =         0.1705 E_impro  =         0.0000 E_vdwl   =       802.0532 
-E_coul   =     14624.3435 E_long   =    -19457.1451 Press    =       662.6146 
-Volume   =     10900.3056 
-SHAKE stats (type/ave/delta) on step 206000
-  2 1.08992 6.0567e-07
-  4 0.944929 0
-  5 0.999925 8.54573e-06
-  6 109.47 0.000695662
----------------- Step   206000 ----- CPU =    564.1806 (sec) ----------------
-TotEng   =     -3415.7989 KinEng   =       640.4835 Temp     =       295.6912 
-PotEng   =     -4056.2824 E_bond   =         0.7549 E_angle  =         5.2896 
-E_dihed  =         0.2585 E_impro  =         0.0000 E_vdwl   =       744.2845 
-E_coul   =     14654.2329 E_long   =    -19461.1028 Press    =     -1015.8758 
-Volume   =     11168.7788 
-SHAKE stats (type/ave/delta) on step 207000
-  2 1.09001 2.86681e-06
-  4 0.945011 0
-  5 1.00001 1.14407e-05
-  6 109.47 0.000886968
----------------- Step   207000 ----- CPU =    567.1293 (sec) ----------------
-TotEng   =     -3363.3976 KinEng   =       668.1823 Temp     =       308.4789 
-PotEng   =     -4031.5799 E_bond   =         0.0876 E_angle  =         1.3337 
-E_dihed  =         1.3494 E_impro  =         0.0000 E_vdwl   =       778.9117 
-E_coul   =     14645.0143 E_long   =    -19458.2766 Press    =       385.8809 
-Volume   =     10993.2517 
-SHAKE stats (type/ave/delta) on step 208000
-  2 1.08995 9.17371e-07
-  4 0.944953 0
-  5 0.999952 4.94714e-06
-  6 109.47 0.000465036
----------------- Step   208000 ----- CPU =    570.0705 (sec) ----------------
-TotEng   =     -3353.9873 KinEng   =       643.5489 Temp     =       297.1064 
-PotEng   =     -3997.5361 E_bond   =         0.4835 E_angle  =         5.3239 
-E_dihed  =         0.2264 E_impro  =         0.0000 E_vdwl   =       746.2455 
-E_coul   =     14709.9435 E_long   =    -19459.7589 Press    =      -467.3970 
-Volume   =     11118.2220 
-SHAKE stats (type/ave/delta) on step 209000
-  2 1.08994 2.27645e-07
-  4 0.944947 0
-  5 0.999945 4.56632e-06
-  6 109.47 0.00043758
----------------- Step   209000 ----- CPU =    572.9830 (sec) ----------------
-TotEng   =     -3425.8821 KinEng   =       628.5473 Temp     =       290.1806 
-PotEng   =     -4054.4294 E_bond   =         1.2541 E_angle  =         3.1635 
-E_dihed  =         0.2162 E_impro  =         0.0000 E_vdwl   =       821.3646 
-E_coul   =     14578.1084 E_long   =    -19458.5362 Press    =      1400.6956 
-Volume   =     10532.3028 
-SHAKE stats (type/ave/delta) on step 210000
-  2 1.09004 1.98475e-06
-  4 0.945036 0
-  5 1.00004 1.31373e-05
-  6 109.47 0.00103721
----------------- Step   210000 ----- CPU =    575.8512 (sec) ----------------
-TotEng   =     -3394.2950 KinEng   =       689.1300 Temp     =       318.1498 
-PotEng   =     -4083.4250 E_bond   =         0.2987 E_angle  =         4.0463 
-E_dihed  =         0.1167 E_impro  =         0.0000 E_vdwl   =       786.7796 
-E_coul   =     14585.9331 E_long   =    -19460.5994 Press    =       422.4955 
-Volume   =     10732.6754 
-SHAKE stats (type/ave/delta) on step 211000
-  2 1.08994 3.30614e-07
-  4 0.94495 0
-  5 0.999947 4.2767e-06
-  6 109.47 0.000358131
----------------- Step   211000 ----- CPU =    578.7337 (sec) ----------------
-TotEng   =     -3350.3318 KinEng   =       661.2270 Temp     =       305.2678 
-PotEng   =     -4011.5589 E_bond   =         0.4606 E_angle  =         2.8306 
-E_dihed  =         1.0930 E_impro  =         0.0000 E_vdwl   =       778.3254 
-E_coul   =     14667.2987 E_long   =    -19461.5673 Press    =       140.6661 
-Volume   =     10947.0062 
-SHAKE stats (type/ave/delta) on step 212000
-  2 1.08997 2.65038e-06
-  4 0.944972 0
-  5 0.999971 8.06909e-06
-  6 109.47 0.000795902
----------------- Step   212000 ----- CPU =    581.7227 (sec) ----------------
-TotEng   =     -3414.7018 KinEng   =       640.9378 Temp     =       295.9009 
-PotEng   =     -4055.6396 E_bond   =         0.5656 E_angle  =         1.3222 
-E_dihed  =         0.4939 E_impro  =         0.0000 E_vdwl   =       835.4211 
-E_coul   =     14566.1170 E_long   =    -19459.5594 Press    =      1255.1825 
-Volume   =     10905.0925 
-SHAKE stats (type/ave/delta) on step 213000
-  2 1.09005 8.43159e-07
-  4 0.945045 0
-  5 1.00005 1.00085e-05
-  6 109.47 0.000631758
----------------- Step   213000 ----- CPU =    584.5095 (sec) ----------------
-TotEng   =     -3385.7545 KinEng   =       648.6643 Temp     =       299.4680 
-PotEng   =     -4034.4188 E_bond   =         0.0891 E_angle  =         6.6945 
-E_dihed  =         0.1547 E_impro  =         0.0000 E_vdwl   =       779.9288 
-E_coul   =     14635.9489 E_long   =    -19457.2347 Press    =       113.7676 
-Volume   =     10965.0923 
-SHAKE stats (type/ave/delta) on step 214000
-  2 1.09007 6.72246e-07
-  4 0.945062 0
-  5 1.00007 8.31148e-06
-  6 109.47 0.000726065
----------------- Step   214000 ----- CPU =    587.2099 (sec) ----------------
-TotEng   =     -3425.1897 KinEng   =       659.4864 Temp     =       304.4642 
-PotEng   =     -4084.6761 E_bond   =         0.1088 E_angle  =         4.0652 
-E_dihed  =         0.2455 E_impro  =         0.0000 E_vdwl   =       851.0412 
-E_coul   =     14518.8620 E_long   =    -19458.9987 Press    =      1145.7078 
-Volume   =     11032.8647 
-SHAKE stats (type/ave/delta) on step 215000
-  2 1.08999 4.24432e-07
-  4 0.944987 0
-  5 0.999987 4.10508e-06
-  6 109.47 0.000392625
----------------- Step   215000 ----- CPU =    589.9800 (sec) ----------------
-TotEng   =     -3327.7673 KinEng   =       659.9487 Temp     =       304.6777 
-PotEng   =     -3987.7161 E_bond   =         0.2190 E_angle  =         4.1732 
-E_dihed  =         0.5265 E_impro  =         0.0000 E_vdwl   =       756.9385 
-E_coul   =     14707.8511 E_long   =    -19457.4244 Press    =       176.1796 
-Volume   =     10991.7868 
-SHAKE stats (type/ave/delta) on step 216000
-  2 1.09005 3.45156e-06
-  4 0.945047 0
-  5 1.00005 9.01241e-06
-  6 109.47 0.00100723
----------------- Step   216000 ----- CPU =    592.6591 (sec) ----------------
-TotEng   =     -3425.6797 KinEng   =       625.7368 Temp     =       288.8831 
-PotEng   =     -4051.4165 E_bond   =         0.3513 E_angle  =         3.2554 
-E_dihed  =         0.1150 E_impro  =         0.0000 E_vdwl   =       793.0894 
-E_coul   =     14611.4728 E_long   =    -19459.7005 Press    =       130.6747 
-Volume   =     10963.1356 
-SHAKE stats (type/ave/delta) on step 217000
-  2 1.0899 3.12046e-07
-  4 0.944914 0
-  5 0.99991 5.35406e-06
-  6 109.47 0.00046295
----------------- Step   217000 ----- CPU =    595.3590 (sec) ----------------
-TotEng   =     -3394.3192 KinEng   =       659.9097 Temp     =       304.6597 
-PotEng   =     -4054.2289 E_bond   =         0.1880 E_angle  =         3.0353 
-E_dihed  =         0.9759 E_impro  =         0.0000 E_vdwl   =       799.8853 
-E_coul   =     14599.7759 E_long   =    -19458.0893 Press    =       364.1367 
-Volume   =     11021.5138 
-SHAKE stats (type/ave/delta) on step 218000
-  2 1.08997 2.35709e-07
-  4 0.944976 0
-  5 0.999975 4.85283e-06
-  6 109.47 0.000418276
----------------- Step   218000 ----- CPU =    598.0469 (sec) ----------------
-TotEng   =     -3329.2265 KinEng   =       649.8518 Temp     =       300.0163 
-PotEng   =     -3979.0782 E_bond   =         0.3751 E_angle  =         3.3746 
-E_dihed  =         0.3020 E_impro  =         0.0000 E_vdwl   =       750.5984 
-E_coul   =     14723.8907 E_long   =    -19457.6191 Press    =       331.6604 
-Volume   =     10870.8296 
-SHAKE stats (type/ave/delta) on step 219000
-  2 1.09002 2.75258e-07
-  4 0.945013 0
-  5 1.00002 4.36587e-06
-  6 109.47 0.000430968
----------------- Step   219000 ----- CPU =    600.8047 (sec) ----------------
-TotEng   =     -3419.8841 KinEng   =       647.6225 Temp     =       298.9871 
-PotEng   =     -4067.5066 E_bond   =         0.4614 E_angle  =         4.5907 
-E_dihed  =         0.5066 E_impro  =         0.0000 E_vdwl   =       817.0505 
-E_coul   =     14568.7111 E_long   =    -19458.8269 Press    =       634.0428 
-Volume   =     11005.0530 
-SHAKE stats (type/ave/delta) on step 220000
-  2 1.08999 1.94386e-07
-  4 0.944994 0
-  5 0.999995 3.88209e-06
-  6 109.47 0.000351109
----------------- Step   220000 ----- CPU =    603.5019 (sec) ----------------
-TotEng   =     -3428.4133 KinEng   =       591.6126 Temp     =       273.1290 
-PotEng   =     -4020.0259 E_bond   =         0.6257 E_angle  =         1.8848 
-E_dihed  =         0.7423 E_impro  =         0.0000 E_vdwl   =       715.8227 
-E_coul   =     14718.6594 E_long   =    -19457.7607 Press    =     -1123.2735 
-Volume   =     11066.9072 
-SHAKE stats (type/ave/delta) on step 221000
-  2 1.09008 1.68589e-06
-  4 0.945069 0
-  5 1.00007 7.44279e-06
-  6 109.47 0.000667545
----------------- Step   221000 ----- CPU =    606.3943 (sec) ----------------
-TotEng   =     -3392.8155 KinEng   =       638.5007 Temp     =       294.7758 
-PotEng   =     -4031.3161 E_bond   =         2.1748 E_angle  =         2.6676 
-E_dihed  =         0.0605 E_impro  =         0.0000 E_vdwl   =       774.8507 
-E_coul   =     14649.5929 E_long   =    -19460.6626 Press    =        66.0962 
-Volume   =     10962.3029 
-SHAKE stats (type/ave/delta) on step 222000
-  2 1.08992 1.5137e-06
-  4 0.944932 0
-  5 0.999929 5.38712e-06
-  6 109.47 0.000576722
----------------- Step   222000 ----- CPU =    609.2516 (sec) ----------------
-TotEng   =     -3425.3465 KinEng   =       589.9124 Temp     =       272.3441 
-PotEng   =     -4015.2589 E_bond   =         0.4724 E_angle  =         2.0539 
-E_dihed  =         3.2460 E_impro  =         0.0000 E_vdwl   =       731.4686 
-E_coul   =     14707.9588 E_long   =    -19460.4586 Press    =     -1129.3419 
-Volume   =     11297.0481 
-SHAKE stats (type/ave/delta) on step 223000
-  2 1.08996 1.41118e-06
-  4 0.944967 0
-  5 0.999966 5.35511e-06
-  6 109.47 0.000439631
----------------- Step   223000 ----- CPU =    612.0323 (sec) ----------------
-TotEng   =     -3402.6147 KinEng   =       628.4854 Temp     =       290.1521 
-PotEng   =     -4031.1001 E_bond   =         0.0451 E_angle  =         3.9913 
-E_dihed  =         0.2312 E_impro  =         0.0000 E_vdwl   =       781.3813 
-E_coul   =     14642.4901 E_long   =    -19459.2393 Press    =       291.9202 
-Volume   =     10901.7019 
-SHAKE stats (type/ave/delta) on step 224000
-  2 1.08991 1.88858e-07
-  4 0.944922 0
-  5 0.999919 3.87877e-06
-  6 109.47 0.000367156
----------------- Step   224000 ----- CPU =    614.7583 (sec) ----------------
-TotEng   =     -3345.0349 KinEng   =       661.8292 Temp     =       305.5458 
-PotEng   =     -4006.8641 E_bond   =         0.6157 E_angle  =         5.2709 
-E_dihed  =         0.8887 E_impro  =         0.0000 E_vdwl   =       795.7278 
-E_coul   =     14647.9570 E_long   =    -19457.3243 Press    =       426.8377 
-Volume   =     11050.7751 
-SHAKE stats (type/ave/delta) on step 225000
-  2 1.08996 2.78683e-06
-  4 0.944967 0
-  5 0.999964 8.78687e-06
-  6 109.47 0.00100823
----------------- Step   225000 ----- CPU =    617.4566 (sec) ----------------
-TotEng   =     -3313.6906 KinEng   =       660.8554 Temp     =       305.0963 
-PotEng   =     -3974.5460 E_bond   =         0.6002 E_angle  =         5.5074 
-E_dihed  =         0.6081 E_impro  =         0.0000 E_vdwl   =       720.2693 
-E_coul   =     14758.2814 E_long   =    -19459.8125 Press    =      -874.7626 
-Volume   =     11310.3686 
-SHAKE stats (type/ave/delta) on step 226000
-  2 1.09003 4.47219e-07
-  4 0.945028 0
-  5 1.00003 5.63504e-06
-  6 109.47 0.000373029
----------------- Step   226000 ----- CPU =    620.2104 (sec) ----------------
-TotEng   =     -3350.0834 KinEng   =       651.5946 Temp     =       300.8209 
-PotEng   =     -4001.6781 E_bond   =         0.0685 E_angle  =         2.3123 
-E_dihed  =         0.4132 E_impro  =         0.0000 E_vdwl   =       780.6503 
-E_coul   =     14672.4664 E_long   =    -19457.5888 Press    =       558.0139 
-Volume   =     10896.4138 
-SHAKE stats (type/ave/delta) on step 227000
-  2 1.08997 1.21699e-06
-  4 0.944972 0
-  5 0.999975 1.07225e-05
-  6 109.47 0.000891917
----------------- Step   227000 ----- CPU =    622.8756 (sec) ----------------
-TotEng   =     -3333.9053 KinEng   =       661.5838 Temp     =       305.4325 
-PotEng   =     -3995.4891 E_bond   =         1.2020 E_angle  =         2.9656 
-E_dihed  =         0.9499 E_impro  =         0.0000 E_vdwl   =       757.4512 
-E_coul   =     14699.4147 E_long   =    -19457.4724 Press    =       -13.7284 
-Volume   =     10945.4042 
-SHAKE stats (type/ave/delta) on step 228000
-  2 1.08991 1.37767e-07
-  4 0.944922 0
-  5 0.999919 3.91663e-06
-  6 109.47 0.000413399
----------------- Step   228000 ----- CPU =    625.5748 (sec) ----------------
-TotEng   =     -3319.0296 KinEng   =       670.5377 Temp     =       309.5663 
-PotEng   =     -3989.5673 E_bond   =         0.0309 E_angle  =         3.8988 
-E_dihed  =         1.5185 E_impro  =         0.0000 E_vdwl   =       774.2813 
-E_coul   =     14690.1791 E_long   =    -19459.4758 Press    =       296.6350 
-Volume   =     11136.5404 
-SHAKE stats (type/ave/delta) on step 229000
-  2 1.09002 4.00388e-07
-  4 0.945021 0
-  5 1.00002 3.77824e-06
-  6 109.47 0.000363677
----------------- Step   229000 ----- CPU =    628.2215 (sec) ----------------
-TotEng   =     -3319.2303 KinEng   =       698.0292 Temp     =       322.2582 
-PotEng   =     -4017.2595 E_bond   =         0.5689 E_angle  =         3.3897 
-E_dihed  =         0.9797 E_impro  =         0.0000 E_vdwl   =       780.2166 
-E_coul   =     14652.6294 E_long   =    -19455.0439 Press    =       573.4829 
-Volume   =     10861.9965 
-SHAKE stats (type/ave/delta) on step 230000
-  2 1.08989 4.00756e-07
-  4 0.944901 0
-  5 0.999896 5.67354e-06
-  6 109.47 0.000480169
----------------- Step   230000 ----- CPU =    630.8173 (sec) ----------------
-TotEng   =     -3313.8361 KinEng   =       642.6588 Temp     =       296.6955 
-PotEng   =     -3956.4950 E_bond   =         0.0134 E_angle  =         4.2249 
-E_dihed  =         1.6297 E_impro  =         0.0000 E_vdwl   =       789.2967 
-E_coul   =     14707.1138 E_long   =    -19458.7735 Press    =      1090.4813 
-Volume   =     10885.8648 
-SHAKE stats (type/ave/delta) on step 231000
-  2 1.09016 3.64265e-06
-  4 0.945135 0
-  5 1.00014 7.41487e-06
-  6 109.47 0.000641479
----------------- Step   231000 ----- CPU =    633.4727 (sec) ----------------
-TotEng   =     -3410.1807 KinEng   =       635.0095 Temp     =       293.1640 
-PotEng   =     -4045.1902 E_bond   =         0.3167 E_angle  =         2.3168 
-E_dihed  =         0.6046 E_impro  =         0.0000 E_vdwl   =       785.4627 
-E_coul   =     14626.7381 E_long   =    -19460.6291 Press    =        87.7270 
-Volume   =     11075.6237 
-SHAKE stats (type/ave/delta) on step 232000
-  2 1.08993 1.84166e-06
-  4 0.944937 0
-  5 0.999934 1.07087e-05
-  6 109.47 0.000838934
----------------- Step   232000 ----- CPU =    636.1405 (sec) ----------------
-TotEng   =     -3355.2711 KinEng   =       675.2598 Temp     =       311.7464 
-PotEng   =     -4030.5309 E_bond   =         0.8352 E_angle  =         3.2486 
-E_dihed  =         0.3975 E_impro  =         0.0000 E_vdwl   =       792.7358 
-E_coul   =     14630.1990 E_long   =    -19457.9470 Press    =         0.8895 
-Volume   =     11068.9556 
-SHAKE stats (type/ave/delta) on step 233000
-  2 1.09003 4.44425e-07
-  4 0.945029 0
-  5 1.00003 5.12947e-06
-  6 109.47 0.000553892
----------------- Step   233000 ----- CPU =    638.7905 (sec) ----------------
-TotEng   =     -3382.1316 KinEng   =       652.1796 Temp     =       301.0909 
-PotEng   =     -4034.3113 E_bond   =         0.0342 E_angle  =         5.7132 
-E_dihed  =         0.0939 E_impro  =         0.0000 E_vdwl   =       838.0254 
-E_coul   =     14582.4158 E_long   =    -19460.5937 Press    =      1395.7755 
-Volume   =     10959.6791 
-SHAKE stats (type/ave/delta) on step 234000
-  2 1.09003 1.40298e-06
-  4 0.945027 0
-  5 1.00003 7.13525e-06
-  6 109.47 0.000628362
----------------- Step   234000 ----- CPU =    641.4985 (sec) ----------------
-TotEng   =     -3253.4114 KinEng   =       686.8365 Temp     =       317.0909 
-PotEng   =     -3940.2479 E_bond   =         0.9292 E_angle  =         2.7204 
-E_dihed  =         0.1628 E_impro  =         0.0000 E_vdwl   =       732.8132 
-E_coul   =     14781.5216 E_long   =    -19458.3950 Press    =      -278.7853 
-Volume   =     11339.1638 
-SHAKE stats (type/ave/delta) on step 235000
-  2 1.08999 3.15258e-08
-  4 0.944992 0
-  5 0.999993 4.06474e-06
-  6 109.47 0.000339754
----------------- Step   235000 ----- CPU =    644.4482 (sec) ----------------
-TotEng   =     -3372.4055 KinEng   =       645.4599 Temp     =       297.9887 
-PotEng   =     -4017.8654 E_bond   =         0.2317 E_angle  =         2.5506 
-E_dihed  =         0.1655 E_impro  =         0.0000 E_vdwl   =       721.1417 
-E_coul   =     14717.9721 E_long   =    -19459.9271 Press    =      -704.5003 
-Volume   =     11077.5201 
-SHAKE stats (type/ave/delta) on step 236000
-  2 1.09003 7.18171e-07
-  4 0.945025 0
-  5 1.00003 4.56384e-06
-  6 109.47 0.000455633
----------------- Step   236000 ----- CPU =    647.2209 (sec) ----------------
-TotEng   =     -3416.4741 KinEng   =       638.5219 Temp     =       294.7856 
-PotEng   =     -4054.9959 E_bond   =         1.2990 E_angle  =         2.9402 
-E_dihed  =         0.9785 E_impro  =         0.0000 E_vdwl   =       754.8601 
-E_coul   =     14643.8536 E_long   =    -19458.9274 Press    =      -682.7986 
-Volume   =     11076.7645 
-SHAKE stats (type/ave/delta) on step 237000
-  2 1.09005 5.1642e-07
-  4 0.945046 0
-  5 1.00005 6.52795e-06
-  6 109.47 0.000537292
----------------- Step   237000 ----- CPU =    649.9715 (sec) ----------------
-TotEng   =     -3369.2735 KinEng   =       640.6519 Temp     =       295.7690 
-PotEng   =     -4009.9254 E_bond   =         0.1865 E_angle  =         3.8510 
-E_dihed  =         0.1135 E_impro  =         0.0000 E_vdwl   =       762.0140 
-E_coul   =     14684.5307 E_long   =    -19460.6210 Press    =       365.1973 
-Volume   =     10811.3826 
-SHAKE stats (type/ave/delta) on step 238000
-  2 1.09004 1.20895e-06
-  4 0.945031 0
-  5 1.00003 8.33991e-06
-  6 109.47 0.000506633
----------------- Step   238000 ----- CPU =    652.6410 (sec) ----------------
-TotEng   =     -3392.5222 KinEng   =       629.1903 Temp     =       290.4775 
-PotEng   =     -4021.7124 E_bond   =         0.2936 E_angle  =         5.0635 
-E_dihed  =         0.2429 E_impro  =         0.0000 E_vdwl   =       741.4023 
-E_coul   =     14690.6447 E_long   =    -19459.3594 Press    =      -799.6196 
-Volume   =     11010.2537 
-SHAKE stats (type/ave/delta) on step 239000
-  2 1.08992 7.49274e-07
-  4 0.944926 0
-  5 0.999924 5.63412e-06
-  6 109.47 0.000497183
----------------- Step   239000 ----- CPU =    655.2737 (sec) ----------------
-TotEng   =     -3440.6373 KinEng   =       628.2293 Temp     =       290.0338 
-PotEng   =     -4068.8666 E_bond   =         0.9220 E_angle  =         4.7351 
-E_dihed  =         0.3994 E_impro  =         0.0000 E_vdwl   =       788.8089 
-E_coul   =     14596.8611 E_long   =    -19460.5931 Press    =       256.6902 
-Volume   =     10740.8982 
-SHAKE stats (type/ave/delta) on step 240000
-  2 1.09006 1.66353e-06
-  4 0.945048 0
-  5 1.00005 1.0931e-05
-  6 109.47 0.000706268
----------------- Step   240000 ----- CPU =    657.9987 (sec) ----------------
-TotEng   =     -3410.9459 KinEng   =       662.0914 Temp     =       305.6669 
-PotEng   =     -4073.0373 E_bond   =         0.7397 E_angle  =         3.6099 
-E_dihed  =         0.1642 E_impro  =         0.0000 E_vdwl   =       761.9954 
-E_coul   =     14619.1071 E_long   =    -19458.6535 Press    =      -259.4679 
-Volume   =     10768.9917 
-SHAKE stats (type/ave/delta) on step 241000
-  2 1.09004 2.38557e-07
-  4 0.945032 2.77556e-15
-  5 1.00003 4.5982e-06
-  6 109.47 0.000385598
----------------- Step   241000 ----- CPU =    660.6457 (sec) ----------------
-TotEng   =     -3425.5892 KinEng   =       617.8241 Temp     =       285.2301 
-PotEng   =     -4043.4134 E_bond   =         0.7122 E_angle  =         3.0630 
-E_dihed  =         0.8897 E_impro  =         0.0000 E_vdwl   =       745.5112 
-E_coul   =     14665.4112 E_long   =    -19459.0009 Press    =      -650.1808 
-Volume   =     10969.9379 
-SHAKE stats (type/ave/delta) on step 242000
-  2 1.09005 1.61165e-06
-  4 0.945044 0
-  5 1.00005 1.2155e-05
-  6 109.47 0.000759791
----------------- Step   242000 ----- CPU =    663.3413 (sec) ----------------
-TotEng   =     -3391.2075 KinEng   =       632.9609 Temp     =       292.2182 
-PotEng   =     -4024.1684 E_bond   =         0.6165 E_angle  =         1.8742 
-E_dihed  =         2.7135 E_impro  =         0.0000 E_vdwl   =       799.4851 
-E_coul   =     14631.7998 E_long   =    -19460.6575 Press    =       687.3678 
-Volume   =     10966.6901 
-SHAKE stats (type/ave/delta) on step 243000
-  2 1.09006 2.00745e-07
-  4 0.945053 0
-  5 1.00006 4.41261e-06
-  6 109.47 0.000418287
----------------- Step   243000 ----- CPU =    666.0788 (sec) ----------------
-TotEng   =     -3366.4774 KinEng   =       673.5065 Temp     =       310.9369 
-PotEng   =     -4039.9839 E_bond   =         0.4415 E_angle  =         4.4638 
-E_dihed  =         0.0769 E_impro  =         0.0000 E_vdwl   =       795.3913 
-E_coul   =     14619.1563 E_long   =    -19459.5137 Press    =       529.6850 
-Volume   =     10902.1669 
-SHAKE stats (type/ave/delta) on step 244000
-  2 1.08994 3.23183e-07
-  4 0.944946 0
-  5 0.999943 5.07132e-06
-  6 109.47 0.000525865
----------------- Step   244000 ----- CPU =    668.8868 (sec) ----------------
-TotEng   =     -3391.6723 KinEng   =       653.8859 Temp     =       301.8787 
-PotEng   =     -4045.5582 E_bond   =         0.2428 E_angle  =         5.9370 
-E_dihed  =         0.3528 E_impro  =         0.0000 E_vdwl   =       727.5799 
-E_coul   =     14680.8564 E_long   =    -19460.5271 Press    =     -1135.4131 
-Volume   =     11001.8153 
-SHAKE stats (type/ave/delta) on step 245000
-  2 1.08998 2.11476e-06
-  4 0.944983 0
-  5 0.999983 7.90204e-06
-  6 109.47 0.000604389
----------------- Step   245000 ----- CPU =    671.7857 (sec) ----------------
-TotEng   =     -3320.1309 KinEng   =       680.1181 Temp     =       313.9893 
-PotEng   =     -4000.2490 E_bond   =         0.4469 E_angle  =         6.3338 
-E_dihed  =         0.2135 E_impro  =         0.0000 E_vdwl   =       751.1321 
-E_coul   =     14701.3774 E_long   =    -19459.7526 Press    =       189.3832 
-Volume   =     10884.8358 
-SHAKE stats (type/ave/delta) on step 246000
-  2 1.09006 1.13475e-06
-  4 0.945051 0
-  5 1.00006 5.51381e-06
-  6 109.47 0.000512036
----------------- Step   246000 ----- CPU =    674.5452 (sec) ----------------
-TotEng   =     -3405.5556 KinEng   =       611.6712 Temp     =       282.3895 
-PotEng   =     -4017.2268 E_bond   =         0.7985 E_angle  =         3.3254 
-E_dihed  =         2.8394 E_impro  =         0.0000 E_vdwl   =       730.6751 
-E_coul   =     14703.0378 E_long   =    -19457.9030 Press    =      -581.1984 
-Volume   =     10902.7769 
-SHAKE stats (type/ave/delta) on step 247000
-  2 1.08996 2.45147e-06
-  4 0.944964 0
-  5 0.999963 1.06365e-05
-  6 109.47 0.00108375
----------------- Step   247000 ----- CPU =    677.2383 (sec) ----------------
-TotEng   =     -3387.5931 KinEng   =       689.1481 Temp     =       318.1581 
-PotEng   =     -4076.7411 E_bond   =         0.1297 E_angle  =         6.0561 
-E_dihed  =         0.1136 E_impro  =         0.0000 E_vdwl   =       787.4016 
-E_coul   =     14589.3818 E_long   =    -19459.8240 Press    =       311.6778 
-Volume   =     10770.9015 
-SHAKE stats (type/ave/delta) on step 248000
-  2 1.08989 3.5302e-06
-  4 0.944903 0
-  5 0.9999 8.0517e-06
-  6 109.47 0.00106354
----------------- Step   248000 ----- CPU =    679.9525 (sec) ----------------
-TotEng   =     -3421.6741 KinEng   =       663.5821 Temp     =       306.3551 
-PotEng   =     -4085.2563 E_bond   =         0.1242 E_angle  =         4.0430 
-E_dihed  =         0.2229 E_impro  =         0.0000 E_vdwl   =       784.0216 
-E_coul   =     14587.2795 E_long   =    -19460.9474 Press    =       182.5574 
-Volume   =     10937.1163 
-SHAKE stats (type/ave/delta) on step 249000
-  2 1.09006 6.97571e-08
-  4 0.945055 0
-  5 1.00006 4.55139e-06
-  6 109.47 0.000373083
----------------- Step   249000 ----- CPU =    682.7971 (sec) ----------------
-TotEng   =     -3394.4979 KinEng   =       672.3943 Temp     =       310.4234 
-PotEng   =     -4066.8922 E_bond   =         0.2496 E_angle  =         3.5670 
-E_dihed  =         0.7256 E_impro  =         0.0000 E_vdwl   =       863.4303 
-E_coul   =     14525.6798 E_long   =    -19460.5444 Press    =      1412.9657 
-Volume   =     11013.7107 
-SHAKE stats (type/ave/delta) on step 250000
-  2 1.09004 1.89467e-06
-  4 0.945033 0
-  5 1.00003 1.6844e-05
-  6 109.47 0.000973375
----------------- Step   250000 ----- CPU =    685.5122 (sec) ----------------
-TotEng   =     -3406.1787 KinEng   =       637.8225 Temp     =       294.4627 
-PotEng   =     -4044.0012 E_bond   =         0.0389 E_angle  =         6.8117 
-E_dihed  =         0.3051 E_impro  =         0.0000 E_vdwl   =       850.4605 
-E_coul   =     14556.1984 E_long   =    -19457.8157 Press    =      1436.0627 
-Volume   =     10902.4003 
-SHAKE stats (type/ave/delta) on step 251000
-  2 1.08991 5.85416e-07
-  4 0.944926 0
-  5 0.999922 3.74543e-06
-  6 109.47 0.000445251
----------------- Step   251000 ----- CPU =    688.2553 (sec) ----------------
-TotEng   =     -3354.0060 KinEng   =       667.2649 Temp     =       308.0553 
-PotEng   =     -4021.2708 E_bond   =         1.0188 E_angle  =         4.8111 
-E_dihed  =         2.0690 E_impro  =         0.0000 E_vdwl   =       794.5417 
-E_coul   =     14632.5471 E_long   =    -19456.2586 Press    =       105.8067 
-Volume   =     11089.6702 
-SHAKE stats (type/ave/delta) on step 252000
-  2 1.08995 5.41259e-07
-  4 0.944952 0
-  5 0.999952 7.62649e-06
-  6 109.47 0.000638073
----------------- Step   252000 ----- CPU =    690.9949 (sec) ----------------
-TotEng   =     -3468.5999 KinEng   =       623.6818 Temp     =       287.9344 
-PotEng   =     -4092.2817 E_bond   =         0.4074 E_angle  =         3.1976 
-E_dihed  =         0.1323 E_impro  =         0.0000 E_vdwl   =       769.8542 
-E_coul   =     14592.7480 E_long   =    -19458.6210 Press    =      -769.4629 
-Volume   =     10995.1570 
-SHAKE stats (type/ave/delta) on step 253000
-  2 1.09003 1.71647e-06
-  4 0.945027 0
-  5 1.00003 1.08077e-05
-  6 109.47 0.000932189
----------------- Step   253000 ----- CPU =    693.7045 (sec) ----------------
-TotEng   =     -3373.8910 KinEng   =       669.5575 Temp     =       309.1138 
-PotEng   =     -4043.4485 E_bond   =         0.3600 E_angle  =         2.1832 
-E_dihed  =         0.9620 E_impro  =         0.0000 E_vdwl   =       765.4563 
-E_coul   =     14643.0608 E_long   =    -19455.4708 Press    =       570.6629 
-Volume   =     10637.8862 
-SHAKE stats (type/ave/delta) on step 254000
-  2 1.0901 5.22336e-07
-  4 0.945086 0
-  5 1.00009 5.38521e-06
-  6 109.47 0.000433969
----------------- Step   254000 ----- CPU =    696.4824 (sec) ----------------
-TotEng   =     -3434.3999 KinEng   =       629.3958 Temp     =       290.5724 
-PotEng   =     -4063.7957 E_bond   =         0.3641 E_angle  =         3.1558 
-E_dihed  =         0.8449 E_impro  =         0.0000 E_vdwl   =       813.3705 
-E_coul   =     14578.5092 E_long   =    -19460.0402 Press    =      1067.8783 
-Volume   =     10732.0181 
-SHAKE stats (type/ave/delta) on step 255000
-  2 1.09002 1.6299e-06
-  4 0.945016 0
-  5 1.00002 8.17884e-06
-  6 109.47 0.000610206
----------------- Step   255000 ----- CPU =    699.2320 (sec) ----------------
-TotEng   =     -3384.0085 KinEng   =       646.3798 Temp     =       298.4133 
-PotEng   =     -4030.3883 E_bond   =         0.7503 E_angle  =         1.3277 
-E_dihed  =         0.1999 E_impro  =         0.0000 E_vdwl   =       733.2418 
-E_coul   =     14693.4806 E_long   =    -19459.3886 Press    =      -629.5547 
-Volume   =     10928.8598 
-SHAKE stats (type/ave/delta) on step 256000
-  2 1.09008 8.82661e-07
-  4 0.945066 0
-  5 1.00007 5.35494e-06
-  6 109.47 0.000448801
----------------- Step   256000 ----- CPU =    702.1157 (sec) ----------------
-TotEng   =     -3373.2011 KinEng   =       635.6046 Temp     =       293.4388 
-PotEng   =     -4008.8057 E_bond   =         0.3340 E_angle  =         2.7816 
-E_dihed  =         0.3271 E_impro  =         0.0000 E_vdwl   =       775.8748 
-E_coul   =     14672.5604 E_long   =    -19460.6836 Press    =       769.3708 
-Volume   =     10739.3904 
-SHAKE stats (type/ave/delta) on step 257000
-  2 1.09008 2.18126e-06
-  4 0.945065 0
-  5 1.00007 7.74572e-06
-  6 109.47 0.000572262
----------------- Step   257000 ----- CPU =    704.8282 (sec) ----------------
-TotEng   =     -3405.4883 KinEng   =       603.4115 Temp     =       278.5762 
-PotEng   =     -4008.8998 E_bond   =         0.3846 E_angle  =         3.0658 
-E_dihed  =         0.1150 E_impro  =         0.0000 E_vdwl   =       753.7651 
-E_coul   =     14695.4379 E_long   =    -19461.6683 Press    =      -177.3576 
-Volume   =     11053.4643 
-SHAKE stats (type/ave/delta) on step 258000
-  2 1.08998 7.34369e-08
-  4 0.944985 0
-  5 0.999985 3.70548e-06
-  6 109.47 0.000361951
----------------- Step   258000 ----- CPU =    707.4789 (sec) ----------------
-TotEng   =     -3368.3783 KinEng   =       635.3495 Temp     =       293.3210 
-PotEng   =     -4003.7278 E_bond   =         0.0939 E_angle  =         2.9305 
-E_dihed  =         0.5731 E_impro  =         0.0000 E_vdwl   =       764.8577 
-E_coul   =     14687.0730 E_long   =    -19459.2560 Press    =       293.0016 
-Volume   =     10860.0646 
-SHAKE stats (type/ave/delta) on step 259000
-  2 1.08999 9.51242e-07
-  4 0.944987 0
-  5 0.999988 5.01088e-06
-  6 109.47 0.000516716
----------------- Step   259000 ----- CPU =    710.1930 (sec) ----------------
-TotEng   =     -3365.9235 KinEng   =       658.7482 Temp     =       304.1234 
-PotEng   =     -4024.6717 E_bond   =         0.5355 E_angle  =         7.2285 
-E_dihed  =         0.5865 E_impro  =         0.0000 E_vdwl   =       754.1738 
-E_coul   =     14671.1150 E_long   =    -19458.3110 Press    =      -259.0998 
-Volume   =     10907.3840 
-SHAKE stats (type/ave/delta) on step 260000
-  2 1.09007 1.37568e-06
-  4 0.945061 0
-  5 1.00007 6.19846e-06
-  6 109.47 0.000644795
----------------- Step   260000 ----- CPU =    712.9280 (sec) ----------------
-TotEng   =     -3391.4831 KinEng   =       642.0633 Temp     =       296.4205 
-PotEng   =     -4033.5464 E_bond   =         1.4526 E_angle  =         4.4375 
-E_dihed  =         0.7670 E_impro  =         0.0000 E_vdwl   =       729.8153 
-E_coul   =     14688.9942 E_long   =    -19459.0130 Press    =      -817.0178 
-Volume   =     11070.7700 
-SHAKE stats (type/ave/delta) on step 261000
-  2 1.09006 1.87996e-06
-  4 0.945048 0
-  5 1.00005 6.27897e-06
-  6 109.47 0.000474913
----------------- Step   261000 ----- CPU =    715.6639 (sec) ----------------
-TotEng   =     -3400.2397 KinEng   =       644.5798 Temp     =       297.5823 
-PotEng   =     -4044.8195 E_bond   =         1.4340 E_angle  =         4.4692 
-E_dihed  =         1.4525 E_impro  =         0.0000 E_vdwl   =       699.7307 
-E_coul   =     14705.4304 E_long   =    -19457.3363 Press    =     -1893.4713 
-Volume   =     10987.3002 
-SHAKE stats (type/ave/delta) on step 262000
-  2 1.09013 1.52433e-06
-  4 0.945111 0
-  5 1.00012 5.76001e-06
-  6 109.47 0.00042995
----------------- Step   262000 ----- CPU =    718.3514 (sec) ----------------
-TotEng   =     -3367.5006 KinEng   =       657.7404 Temp     =       303.6582 
-PotEng   =     -4025.2410 E_bond   =         0.0879 E_angle  =         3.2659 
-E_dihed  =         0.1621 E_impro  =         0.0000 E_vdwl   =       766.6542 
-E_coul   =     14661.1115 E_long   =    -19456.5226 Press    =      -199.4323 
-Volume   =     11035.8796 
-SHAKE stats (type/ave/delta) on step 263000
-  2 1.09008 5.51231e-07
-  4 0.945067 0
-  5 1.00007 6.34323e-06
-  6 109.47 0.000421767
----------------- Step   263000 ----- CPU =    721.0054 (sec) ----------------
-TotEng   =     -3416.1065 KinEng   =       639.2698 Temp     =       295.1309 
-PotEng   =     -4055.3763 E_bond   =         1.0262 E_angle  =         2.5249 
-E_dihed  =         0.3394 E_impro  =         0.0000 E_vdwl   =       804.5635 
-E_coul   =     14594.9616 E_long   =    -19458.7919 Press    =       457.3549 
-Volume   =     10877.5611 
-SHAKE stats (type/ave/delta) on step 264000
-  2 1.08998 4.19854e-07
-  4 0.944981 0
-  5 0.999981 4.83445e-06
-  6 109.47 0.000485139
----------------- Step   264000 ----- CPU =    723.6713 (sec) ----------------
-TotEng   =     -3358.0471 KinEng   =       631.0561 Temp     =       291.3389 
-PotEng   =     -3989.1032 E_bond   =         0.0870 E_angle  =         6.2324 
-E_dihed  =         0.5299 E_impro  =         0.0000 E_vdwl   =       789.3495 
-E_coul   =     14672.9213 E_long   =    -19458.2232 Press    =       594.1221 
-Volume   =     10969.8479 
-SHAKE stats (type/ave/delta) on step 265000
-  2 1.0901 2.18347e-06
-  4 0.945088 0
-  5 1.00009 8.96644e-06
-  6 109.47 0.000842572
----------------- Step   265000 ----- CPU =    726.3761 (sec) ----------------
-TotEng   =     -3394.7241 KinEng   =       656.8841 Temp     =       303.2628 
-PotEng   =     -4051.6082 E_bond   =         0.2474 E_angle  =         5.3309 
-E_dihed  =         0.0685 E_impro  =         0.0000 E_vdwl   =       760.3444 
-E_coul   =     14642.4769 E_long   =    -19460.0763 Press    =      -183.5198 
-Volume   =     10906.8742 
-SHAKE stats (type/ave/delta) on step 266000
-  2 1.0899 4.55175e-08
-  4 0.944913 0
-  5 0.999909 3.67167e-06
-  6 109.47 0.00037315
----------------- Step   266000 ----- CPU =    729.0222 (sec) ----------------
-TotEng   =     -3333.3613 KinEng   =       633.7103 Temp     =       292.5642 
-PotEng   =     -3967.0716 E_bond   =         1.0740 E_angle  =         7.4869 
-E_dihed  =         0.8775 E_impro  =         0.0000 E_vdwl   =       775.1731 
-E_coul   =     14708.9502 E_long   =    -19460.6333 Press    =       364.8842 
-Volume   =     11187.7601 
-SHAKE stats (type/ave/delta) on step 267000
-  2 1.09009 1.75081e-06
-  4 0.945078 0
-  5 1.00008 6.01867e-06
-  6 109.47 0.000480231
----------------- Step   267000 ----- CPU =    731.6918 (sec) ----------------
-TotEng   =     -3392.6117 KinEng   =       655.4003 Temp     =       302.5778 
-PotEng   =     -4048.0120 E_bond   =         1.2027 E_angle  =         4.6582 
-E_dihed  =         0.3049 E_impro  =         0.0000 E_vdwl   =       779.5929 
-E_coul   =     14623.1722 E_long   =    -19456.9430 Press    =       330.3494 
-Volume   =     10890.0670 
-SHAKE stats (type/ave/delta) on step 268000
-  2 1.08995 9.61541e-07
-  4 0.94496 0
-  5 0.999959 6.12268e-06
-  6 109.47 0.000468264
----------------- Step   268000 ----- CPU =    734.4204 (sec) ----------------
-TotEng   =     -3373.0359 KinEng   =       644.9586 Temp     =       297.7572 
-PotEng   =     -4017.9944 E_bond   =         0.8937 E_angle  =         8.0046 
-E_dihed  =         0.8016 E_impro  =         0.0000 E_vdwl   =       764.2187 
-E_coul   =     14664.5839 E_long   =    -19456.4969 Press    =       -39.7606 
-Volume   =     10903.7429 
-SHAKE stats (type/ave/delta) on step 269000
-  2 1.09 8.12834e-06
-  4 0.945003 0
-  5 1 1.39063e-05
-  6 109.47 0.00113534
----------------- Step   269000 ----- CPU =    737.2421 (sec) ----------------
-TotEng   =     -3397.9476 KinEng   =       656.7137 Temp     =       303.1842 
-PotEng   =     -4054.6613 E_bond   =         3.2798 E_angle  =         4.5788 
-E_dihed  =         1.9343 E_impro  =         0.0000 E_vdwl   =       797.4057 
-E_coul   =     14597.3423 E_long   =    -19459.2023 Press    =       117.4567 
-Volume   =     11142.3899 
-SHAKE stats (type/ave/delta) on step 270000
-  2 1.09009 1.93963e-06
-  4 0.945079 0
-  5 1.00008 7.87199e-06
-  6 109.47 0.000581557
----------------- Step   270000 ----- CPU =    739.9388 (sec) ----------------
-TotEng   =     -3357.3157 KinEng   =       655.9395 Temp     =       302.8267 
-PotEng   =     -4013.2552 E_bond   =         0.0945 E_angle  =         3.6426 
-E_dihed  =         1.1174 E_impro  =         0.0000 E_vdwl   =       730.5759 
-E_coul   =     14710.1126 E_long   =    -19458.7983 Press    =     -1271.4872 
-Volume   =     11426.7483 
-SHAKE stats (type/ave/delta) on step 271000
-  2 1.08998 3.34414e-07
-  4 0.944984 0
-  5 0.999984 8.15689e-06
-  6 109.47 0.000571738
----------------- Step   271000 ----- CPU =    742.6295 (sec) ----------------
-TotEng   =     -3378.2875 KinEng   =       679.1094 Temp     =       313.5236 
-PotEng   =     -4057.3970 E_bond   =         0.6569 E_angle  =         6.5447 
-E_dihed  =         0.9366 E_impro  =         0.0000 E_vdwl   =       755.2557 
-E_coul   =     14637.8541 E_long   =    -19458.6450 Press    =      -312.8776 
-Volume   =     10854.4944 
-SHAKE stats (type/ave/delta) on step 272000
-  2 1.09 2.15236e-06
-  4 0.945001 0
-  5 1 1.01015e-05
-  6 109.47 0.00090001
----------------- Step   272000 ----- CPU =    745.4068 (sec) ----------------
-TotEng   =     -3348.2646 KinEng   =       668.5297 Temp     =       308.6392 
-PotEng   =     -4016.7942 E_bond   =         0.0870 E_angle  =         6.0233 
-E_dihed  =         1.5090 E_impro  =         0.0000 E_vdwl   =       764.2330 
-E_coul   =     14670.8739 E_long   =    -19459.5204 Press    =        28.1039 
-Volume   =     10943.9906 
-SHAKE stats (type/ave/delta) on step 273000
-  2 1.09007 5.05659e-07
-  4 0.945064 0
-  5 1.00007 5.3684e-06
-  6 109.47 0.000456366
----------------- Step   273000 ----- CPU =    748.1037 (sec) ----------------
-TotEng   =     -3342.0649 KinEng   =       667.3440 Temp     =       308.0918 
-PotEng   =     -4009.4089 E_bond   =         1.3469 E_angle  =         3.9584 
-E_dihed  =         0.3226 E_impro  =         0.0000 E_vdwl   =       773.0892 
-E_coul   =     14672.2407 E_long   =    -19460.3668 Press    =       273.6637 
-Volume   =     10874.4000 
-SHAKE stats (type/ave/delta) on step 274000
-  2 1.08997 4.51544e-07
-  4 0.944977 0
-  5 0.999977 4.11357e-06
-  6 109.47 0.000440114
----------------- Step   274000 ----- CPU =    750.7779 (sec) ----------------
-TotEng   =     -3313.1803 KinEng   =       663.0370 Temp     =       306.1034 
-PotEng   =     -3976.2172 E_bond   =         0.1709 E_angle  =         3.8293 
-E_dihed  =         0.0627 E_impro  =         0.0000 E_vdwl   =       787.4882 
-E_coul   =     14690.0066 E_long   =    -19457.7749 Press    =       940.9285 
-Volume   =     10836.4761 
-SHAKE stats (type/ave/delta) on step 275000
-  2 1.08992 1.13512e-06
-  4 0.944929 0
-  5 0.999929 1.02175e-05
-  6 109.47 0.000626767
----------------- Step   275000 ----- CPU =    753.4238 (sec) ----------------
-TotEng   =     -3417.0986 KinEng   =       635.5311 Temp     =       293.4048 
-PotEng   =     -4052.6297 E_bond   =         0.1739 E_angle  =         3.6071 
-E_dihed  =         0.5660 E_impro  =         0.0000 E_vdwl   =       781.6380 
-E_coul   =     14617.9325 E_long   =    -19456.5473 Press    =      -419.9569 
-Volume   =     11144.4531 
-SHAKE stats (type/ave/delta) on step 276000
-  2 1.08996 1.72628e-07
-  4 0.944965 0
-  5 0.999964 3.76229e-06
-  6 109.47 0.000398532
----------------- Step   276000 ----- CPU =    756.1202 (sec) ----------------
-TotEng   =     -3399.7383 KinEng   =       651.8832 Temp     =       300.9541 
-PotEng   =     -4051.6215 E_bond   =         0.0115 E_angle  =         3.5538 
-E_dihed  =         1.4369 E_impro  =         0.0000 E_vdwl   =       792.3160 
-E_coul   =     14613.0333 E_long   =    -19461.9729 Press    =       228.6239 
-Volume   =     11015.8892 
-SHAKE stats (type/ave/delta) on step 277000
-  2 1.09009 1.1939e-06
-  4 0.945078 0
-  5 1.00008 9.68407e-06
-  6 109.47 0.000813124
----------------- Step   277000 ----- CPU =    758.9140 (sec) ----------------
-TotEng   =     -3372.3289 KinEng   =       650.9887 Temp     =       300.5411 
-PotEng   =     -4023.3176 E_bond   =         1.7132 E_angle  =         2.4581 
-E_dihed  =         0.2953 E_impro  =         0.0000 E_vdwl   =       807.4012 
-E_coul   =     14622.6293 E_long   =    -19457.8148 Press    =       998.4560 
-Volume   =     10845.7038 
-SHAKE stats (type/ave/delta) on step 278000
-  2 1.09011 7.3587e-07
-  4 0.945092 0
-  5 1.0001 5.34829e-06
-  6 109.47 0.000586967
----------------- Step   278000 ----- CPU =    761.6509 (sec) ----------------
-TotEng   =     -3399.3993 KinEng   =       651.1448 Temp     =       300.6132 
-PotEng   =     -4050.5441 E_bond   =         2.2984 E_angle  =         2.6625 
-E_dihed  =         0.7041 E_impro  =         0.0000 E_vdwl   =       757.2630 
-E_coul   =     14642.6988 E_long   =    -19456.1708 Press    =      -656.0811 
-Volume   =     11132.4278 
-SHAKE stats (type/ave/delta) on step 279000
-  2 1.09009 5.36004e-07
-  4 0.945079 0
-  5 1.00008 4.22305e-06
-  6 109.47 0.000364156
----------------- Step   279000 ----- CPU =    764.4313 (sec) ----------------
-TotEng   =     -3340.9240 KinEng   =       645.0675 Temp     =       297.8075 
-PotEng   =     -3985.9915 E_bond   =         0.7858 E_angle  =         2.6078 
-E_dihed  =         0.6594 E_impro  =         0.0000 E_vdwl   =       681.4563 
-E_coul   =     14790.1820 E_long   =    -19461.6828 Press    =     -1491.8494 
-Volume   =     11132.1179 
-SHAKE stats (type/ave/delta) on step 280000
-  2 1.09012 3.66388e-07
-  4 0.9451 0
-  5 1.00011 4.3415e-06
-  6 109.47 0.000344948
----------------- Step   280000 ----- CPU =    767.1444 (sec) ----------------
-TotEng   =     -3382.4982 KinEng   =       649.9898 Temp     =       300.0800 
-PotEng   =     -4032.4880 E_bond   =         0.3318 E_angle  =         2.3104 
-E_dihed  =         0.4605 E_impro  =         0.0000 E_vdwl   =       769.0531 
-E_coul   =     14656.1860 E_long   =    -19460.8298 Press    =       281.7258 
-Volume   =     10800.6198 
-SHAKE stats (type/ave/delta) on step 281000
-  2 1.0901 1.25777e-06
-  4 0.945084 0
-  5 1.00009 6.65026e-06
-  6 109.47 0.00056601
----------------- Step   281000 ----- CPU =    770.0529 (sec) ----------------
-TotEng   =     -3322.4006 KinEng   =       672.3244 Temp     =       310.3912 
-PotEng   =     -3994.7250 E_bond   =         0.1218 E_angle  =         2.6177 
-E_dihed  =         0.4096 E_impro  =         0.0000 E_vdwl   =       712.4890 
-E_coul   =     14747.3266 E_long   =    -19457.6896 Press    =      -726.5478 
-Volume   =     10903.0652 
-SHAKE stats (type/ave/delta) on step 282000
-  2 1.08996 7.13282e-07
-  4 0.944961 0
-  5 0.999962 6.79139e-06
-  6 109.47 0.000518594
----------------- Step   282000 ----- CPU =    772.8552 (sec) ----------------
-TotEng   =     -3443.7869 KinEng   =       617.2765 Temp     =       284.9773 
-PotEng   =     -4061.0635 E_bond   =         0.1735 E_angle  =         1.3380 
-E_dihed  =         0.0331 E_impro  =         0.0000 E_vdwl   =       791.5543 
-E_coul   =     14604.0197 E_long   =    -19458.1820 Press    =       510.8485 
-Volume   =     10643.0267 
-SHAKE stats (type/ave/delta) on step 283000
-  2 1.09008 4.18757e-07
-  4 0.945069 0
-  5 1.00007 4.30104e-06
-  6 109.47 0.000394961
----------------- Step   283000 ----- CPU =    775.5953 (sec) ----------------
-TotEng   =     -3399.4869 KinEng   =       647.6289 Temp     =       298.9900 
-PotEng   =     -4047.1158 E_bond   =         0.4431 E_angle  =         3.1047 
-E_dihed  =         0.0280 E_impro  =         0.0000 E_vdwl   =       719.0285 
-E_coul   =     14690.7321 E_long   =    -19460.4522 Press    =      -778.9115 
-Volume   =     10775.3182 
-SHAKE stats (type/ave/delta) on step 284000
-  2 1.08993 4.00977e-07
-  4 0.944935 0
-  5 0.999932 5.19264e-06
-  6 109.47 0.000395087
----------------- Step   284000 ----- CPU =    778.2543 (sec) ----------------
-TotEng   =     -3405.6529 KinEng   =       637.8140 Temp     =       294.4588 
-PotEng   =     -4043.4669 E_bond   =         0.1092 E_angle  =         3.4220 
-E_dihed  =         0.1717 E_impro  =         0.0000 E_vdwl   =       801.0801 
-E_coul   =     14611.6450 E_long   =    -19459.8950 Press    =       249.7687 
-Volume   =     11005.3842 
-SHAKE stats (type/ave/delta) on step 285000
-  2 1.08981 1.56405e-06
-  4 0.944837 0
-  5 0.999824 7.49873e-06
-  6 109.47 0.000633945
----------------- Step   285000 ----- CPU =    780.9084 (sec) ----------------
-TotEng   =     -3447.1341 KinEng   =       619.3990 Temp     =       285.9572 
-PotEng   =     -4066.5331 E_bond   =         0.0760 E_angle  =         7.6510 
-E_dihed  =         1.2321 E_impro  =         0.0000 E_vdwl   =       782.6474 
-E_coul   =     14601.0680 E_long   =    -19459.2077 Press    =      -121.6236 
-Volume   =     11004.2754 
-SHAKE stats (type/ave/delta) on step 286000
-  2 1.08988 4.17185e-06
-  4 0.944895 0
-  5 0.99989 7.41632e-06
-  6 109.47 0.000816585
----------------- Step   286000 ----- CPU =    783.5389 (sec) ----------------
-TotEng   =     -3400.9151 KinEng   =       655.1171 Temp     =       302.4471 
-PotEng   =     -4056.0322 E_bond   =         0.1158 E_angle  =         2.5933 
-E_dihed  =         0.4542 E_impro  =         0.0000 E_vdwl   =       769.4979 
-E_coul   =     14629.9907 E_long   =    -19458.6842 Press    =      -188.0086 
-Volume   =     10953.8725 
-SHAKE stats (type/ave/delta) on step 287000
-  2 1.08998 4.09474e-06
-  4 0.944986 0
-  5 0.999985 1.10665e-05
-  6 109.47 0.000860855
----------------- Step   287000 ----- CPU =    786.2365 (sec) ----------------
-TotEng   =     -3382.5100 KinEng   =       654.0304 Temp     =       301.9454 
-PotEng   =     -4036.5404 E_bond   =         1.2664 E_angle  =         2.6021 
-E_dihed  =         0.7760 E_impro  =         0.0000 E_vdwl   =       788.6176 
-E_coul   =     14627.5201 E_long   =    -19457.3226 Press    =       818.9660 
-Volume   =     10721.0599 
-SHAKE stats (type/ave/delta) on step 288000
-  2 1.08994 3.04687e-06
-  4 0.944951 0
-  5 0.999949 8.7509e-06
-  6 109.47 0.000707398
----------------- Step   288000 ----- CPU =    788.9862 (sec) ----------------
-TotEng   =     -3394.4656 KinEng   =       650.0997 Temp     =       300.1307 
-PotEng   =     -4044.5652 E_bond   =         1.9376 E_angle  =         2.2471 
-E_dihed  =         2.1140 E_impro  =         0.0000 E_vdwl   =       760.1812 
-E_coul   =     14647.9978 E_long   =    -19459.0428 Press    =      -483.7443 
-Volume   =     10998.8352 
-SHAKE stats (type/ave/delta) on step 289000
-  2 1.08993 9.00577e-07
-  4 0.944942 0
-  5 0.99994 5.84933e-06
-  6 109.47 0.000544915
----------------- Step   289000 ----- CPU =    791.6388 (sec) ----------------
-TotEng   =     -3411.4834 KinEng   =       647.3865 Temp     =       298.8781 
-PotEng   =     -4058.8699 E_bond   =         0.8559 E_angle  =         3.5882 
-E_dihed  =         0.8179 E_impro  =         0.0000 E_vdwl   =       748.2539 
-E_coul   =     14644.9992 E_long   =    -19457.3850 Press    =      -502.3280 
-Volume   =     10897.5389 
-SHAKE stats (type/ave/delta) on step 290000
-  2 1.08993 2.34594e-07
-  4 0.94494 0
-  5 0.999937 3.87949e-06
-  6 109.47 0.000374565
----------------- Step   290000 ----- CPU =    794.4878 (sec) ----------------
-TotEng   =     -3336.9137 KinEng   =       641.1700 Temp     =       296.0081 
-PotEng   =     -3978.0837 E_bond   =         1.5064 E_angle  =         2.7201 
-E_dihed  =         0.1753 E_impro  =         0.0000 E_vdwl   =       753.6379 
-E_coul   =     14722.7165 E_long   =    -19458.8398 Press    =      -117.3828 
-Volume   =     11013.1862 
-SHAKE stats (type/ave/delta) on step 291000
-  2 1.08988 6.40292e-07
-  4 0.944899 0
-  5 0.999893 5.37072e-06
-  6 109.47 0.000614545
----------------- Step   291000 ----- CPU =    797.2985 (sec) ----------------
-TotEng   =     -3399.6540 KinEng   =       675.6944 Temp     =       311.9470 
-PotEng   =     -4075.3484 E_bond   =         0.3500 E_angle  =         3.2874 
-E_dihed  =         0.5371 E_impro  =         0.0000 E_vdwl   =       834.7867 
-E_coul   =     14547.0749 E_long   =    -19461.3846 Press    =      1021.2137 
-Volume   =     10823.2568 
-SHAKE stats (type/ave/delta) on step 292000
-  2 1.09002 3.85735e-07
-  4 0.945017 0
-  5 1.00002 4.42854e-06
-  6 109.47 0.000371569
----------------- Step   292000 ----- CPU =    800.0190 (sec) ----------------
-TotEng   =     -3397.4475 KinEng   =       666.4219 Temp     =       307.6662 
-PotEng   =     -4063.8695 E_bond   =         0.1527 E_angle  =         3.2152 
-E_dihed  =         0.3677 E_impro  =         0.0000 E_vdwl   =       797.9768 
-E_coul   =     14593.3469 E_long   =    -19458.9287 Press    =       171.3797 
-Volume   =     11033.2286 
-SHAKE stats (type/ave/delta) on step 293000
-  2 1.09005 2.31894e-06
-  4 0.945045 0
-  5 1.00005 8.93225e-06
-  6 109.47 0.000914123
----------------- Step   293000 ----- CPU =    802.7851 (sec) ----------------
-TotEng   =     -3305.6344 KinEng   =       694.3866 Temp     =       320.5766 
-PotEng   =     -4000.0211 E_bond   =         0.6698 E_angle  =         3.6452 
-E_dihed  =         0.5574 E_impro  =         0.0000 E_vdwl   =       769.1923 
-E_coul   =     14685.7791 E_long   =    -19459.8648 Press    =       856.1293 
-Volume   =     10722.4208 
-SHAKE stats (type/ave/delta) on step 294000
-  2 1.08994 9.29821e-07
-  4 0.944952 0
-  5 0.999949 7.36665e-06
-  6 109.47 0.000674239
----------------- Step   294000 ----- CPU =    805.4625 (sec) ----------------
-TotEng   =     -3363.7573 KinEng   =       667.3232 Temp     =       308.0822 
-PotEng   =     -4031.0805 E_bond   =         0.5347 E_angle  =         3.0093 
-E_dihed  =         0.8114 E_impro  =         0.0000 E_vdwl   =       724.7120 
-E_coul   =     14698.2014 E_long   =    -19458.3493 Press    =     -1229.2482 
-Volume   =     11333.3167 
-SHAKE stats (type/ave/delta) on step 295000
-  2 1.09 1.74038e-06
-  4 0.944997 0
-  5 0.999997 1.45464e-05
-  6 109.47 0.00108602
----------------- Step   295000 ----- CPU =    808.1998 (sec) ----------------
-TotEng   =     -3364.6397 KinEng   =       678.4915 Temp     =       313.2383 
-PotEng   =     -4043.1311 E_bond   =         0.4038 E_angle  =         3.8199 
-E_dihed  =         1.4424 E_impro  =         0.0000 E_vdwl   =       790.3521 
-E_coul   =     14621.5584 E_long   =    -19460.7077 Press    =       422.6034 
-Volume   =     10983.7080 
-SHAKE stats (type/ave/delta) on step 296000
-  2 1.09007 1.84856e-06
-  4 0.945058 0
-  5 1.00006 7.79666e-06
-  6 109.47 0.000719211
----------------- Step   296000 ----- CPU =    810.9463 (sec) ----------------
-TotEng   =     -3368.7188 KinEng   =       660.1171 Temp     =       304.7554 
-PotEng   =     -4028.8358 E_bond   =         0.5630 E_angle  =         2.6188 
-E_dihed  =         1.0157 E_impro  =         0.0000 E_vdwl   =       785.4304 
-E_coul   =     14640.2967 E_long   =    -19458.7606 Press    =       774.9868 
-Volume   =     10643.5526 
-SHAKE stats (type/ave/delta) on step 297000
-  2 1.08982 4.88836e-07
-  4 0.944845 1.22125e-15
-  5 0.999836 5.75886e-06
-  6 109.47 0.000479507
----------------- Step   297000 ----- CPU =    813.6696 (sec) ----------------
-TotEng   =     -3352.9323 KinEng   =       628.0110 Temp     =       289.9331 
-PotEng   =     -3980.9433 E_bond   =         0.0707 E_angle  =         4.3023 
-E_dihed  =         0.6244 E_impro  =         0.0000 E_vdwl   =       746.8336 
-E_coul   =     14727.7983 E_long   =    -19460.5726 Press    =       -29.0576 
-Volume   =     10904.2940 
-SHAKE stats (type/ave/delta) on step 298000
-  2 1.09008 6.5859e-07
-  4 0.945069 0
-  5 1.00007 5.00598e-06
-  6 109.47 0.000495512
----------------- Step   298000 ----- CPU =    816.4010 (sec) ----------------
-TotEng   =     -3379.5915 KinEng   =       643.3893 Temp     =       297.0327 
-PotEng   =     -4022.9808 E_bond   =         0.1002 E_angle  =         2.5029 
-E_dihed  =         0.3905 E_impro  =         0.0000 E_vdwl   =       735.1088 
-E_coul   =     14699.2624 E_long   =    -19460.3456 Press    =      -900.5879 
-Volume   =     11114.0573 
-SHAKE stats (type/ave/delta) on step 299000
-  2 1.08999 1.82432e-06
-  4 0.944995 0
-  5 0.999995 9.34534e-06
-  6 109.47 0.000783612
----------------- Step   299000 ----- CPU =    819.1838 (sec) ----------------
-TotEng   =     -3409.4673 KinEng   =       621.9643 Temp     =       287.1414 
-PotEng   =     -4031.4315 E_bond   =         0.1910 E_angle  =         3.4359 
-E_dihed  =         1.8155 E_impro  =         0.0000 E_vdwl   =       801.2924 
-E_coul   =     14622.3015 E_long   =    -19460.4678 Press    =       498.3468 
-Volume   =     10947.9583 
-SHAKE stats (type/ave/delta) on step 300000
-  2 1.08999 4.07786e-07
-  4 0.944994 0
-  5 0.999994 3.47724e-06
-  6 109.47 0.000377924
----------------- Step   300000 ----- CPU =    821.8745 (sec) ----------------
-TotEng   =     -3387.9286 KinEng   =       643.0909 Temp     =       296.8950 
-PotEng   =     -4031.0196 E_bond   =         0.0451 E_angle  =         3.3696 
-E_dihed  =         0.9458 E_impro  =         0.0000 E_vdwl   =       811.6730 
-E_coul   =     14613.6111 E_long   =    -19460.6642 Press    =       727.1407 
-Volume   =     10939.7684 
-SHAKE stats (type/ave/delta) on step 301000
-  2 1.09007 2.26365e-06
-  4 0.945061 1.33227e-15
-  5 1.00006 1.33498e-05
-  6 109.47 0.00111997
----------------- Step   301000 ----- CPU =    824.4923 (sec) ----------------
-TotEng   =     -3409.8776 KinEng   =       651.4841 Temp     =       300.7698 
-PotEng   =     -4061.3617 E_bond   =         0.8365 E_angle  =         4.9445 
-E_dihed  =         0.4367 E_impro  =         0.0000 E_vdwl   =       748.6436 
-E_coul   =     14643.9835 E_long   =    -19460.2065 Press    =      -985.6681 
-Volume   =     11014.9273 
-SHAKE stats (type/ave/delta) on step 302000
-  2 1.09004 2.10906e-06
-  4 0.945033 0
-  5 1.00004 1.27161e-05
-  6 109.47 0.00104188
----------------- Step   302000 ----- CPU =    827.1120 (sec) ----------------
-TotEng   =     -3306.8840 KinEng   =       670.4489 Temp     =       309.5253 
-PotEng   =     -3977.3330 E_bond   =         1.2373 E_angle  =         4.3851 
-E_dihed  =         2.4266 E_impro  =         0.0000 E_vdwl   =       748.2403 
-E_coul   =     14727.4132 E_long   =    -19461.0355 Press    =        56.7350 
-Volume   =     10954.0460 
-SHAKE stats (type/ave/delta) on step 303000
-  2 1.08992 1.0116e-06
-  4 0.944926 0
-  5 0.999923 1.22678e-05
-  6 109.47 0.00126824
----------------- Step   303000 ----- CPU =    829.8666 (sec) ----------------
-TotEng   =     -3376.4694 KinEng   =       668.0928 Temp     =       308.4376 
-PotEng   =     -4044.5622 E_bond   =         0.0849 E_angle  =         3.7083 
-E_dihed  =         0.4439 E_impro  =         0.0000 E_vdwl   =       813.9959 
-E_coul   =     14595.5024 E_long   =    -19458.2976 Press    =      1264.8085 
-Volume   =     10813.1924 
-SHAKE stats (type/ave/delta) on step 304000
-  2 1.08999 1.40561e-06
-  4 0.944988 0
-  5 0.999988 6.02128e-06
-  6 109.47 0.000627895
----------------- Step   304000 ----- CPU =    832.6810 (sec) ----------------
-TotEng   =     -3305.1743 KinEng   =       663.0758 Temp     =       306.1214 
-PotEng   =     -3968.2501 E_bond   =         0.0185 E_angle  =         4.4246 
-E_dihed  =         1.2823 E_impro  =         0.0000 E_vdwl   =       724.7498 
-E_coul   =     14760.5919 E_long   =    -19459.3172 Press    =      -773.1618 
-Volume   =     11173.4274 
-SHAKE stats (type/ave/delta) on step 305000
-  2 1.09008 1.97067e-06
-  4 0.945068 0
-  5 1.00007 7.50519e-06
-  6 109.47 0.000917618
----------------- Step   305000 ----- CPU =    835.3906 (sec) ----------------
-TotEng   =     -3384.9773 KinEng   =       634.8077 Temp     =       293.0708 
-PotEng   =     -4019.7849 E_bond   =         1.7266 E_angle  =         3.9186 
-E_dihed  =         1.6109 E_impro  =         0.0000 E_vdwl   =       735.1219 
-E_coul   =     14692.8229 E_long   =    -19454.9858 Press    =      -616.0692 
-Volume   =     10967.2167 
-SHAKE stats (type/ave/delta) on step 306000
-  2 1.09011 1.12311e-07
-  4 0.945093 0
-  5 1.0001 3.99791e-06
-  6 109.47 0.000342129
----------------- Step   306000 ----- CPU =    838.1647 (sec) ----------------
-TotEng   =     -3337.1774 KinEng   =       672.5006 Temp     =       310.4725 
-PotEng   =     -4009.6780 E_bond   =         0.7331 E_angle  =         1.6257 
-E_dihed  =         0.8793 E_impro  =         0.0000 E_vdwl   =       731.2677 
-E_coul   =     14716.5547 E_long   =    -19460.7386 Press    =      -402.6824 
-Volume   =     10936.9698 
-SHAKE stats (type/ave/delta) on step 307000
-  2 1.0899 1.75669e-06
-  4 0.944917 0
-  5 0.999912 1.19503e-05
-  6 109.47 0.000925485
----------------- Step   307000 ----- CPU =    840.8190 (sec) ----------------
-TotEng   =     -3392.8955 KinEng   =       645.5752 Temp     =       298.0419 
-PotEng   =     -4038.4707 E_bond   =         0.6741 E_angle  =         3.0474 
-E_dihed  =         0.7109 E_impro  =         0.0000 E_vdwl   =       803.0770 
-E_coul   =     14610.2784 E_long   =    -19456.2585 Press    =       703.0178 
-Volume   =     10760.5743 
-SHAKE stats (type/ave/delta) on step 308000
-  2 1.08995 2.27523e-06
-  4 0.944959 0
-  5 0.999958 9.80006e-06
-  6 109.47 0.000849336
----------------- Step   308000 ----- CPU =    843.4606 (sec) ----------------
-TotEng   =     -3395.7706 KinEng   =       639.6799 Temp     =       295.3202 
-PotEng   =     -4035.4505 E_bond   =         2.1561 E_angle  =         5.9431 
-E_dihed  =         1.5960 E_impro  =         0.0000 E_vdwl   =       816.0352 
-E_coul   =     14599.1972 E_long   =    -19460.3781 Press    =      1239.3597 
-Volume   =     10771.9984 
-SHAKE stats (type/ave/delta) on step 309000
-  2 1.09006 5.86925e-08
-  4 0.945054 0
-  5 1.00006 3.91097e-06
-  6 109.47 0.00032501
----------------- Step   309000 ----- CPU =    846.1264 (sec) ----------------
-TotEng   =     -3394.8109 KinEng   =       632.4635 Temp     =       291.9886 
-PotEng   =     -4027.2744 E_bond   =         0.8947 E_angle  =         2.9972 
-E_dihed  =         0.4290 E_impro  =         0.0000 E_vdwl   =       734.9097 
-E_coul   =     14691.8007 E_long   =    -19458.3057 Press    =      -870.0984 
-Volume   =     11131.3297 
-SHAKE stats (type/ave/delta) on step 310000
-  2 1.09008 6.19001e-07
-  4 0.945066 0
-  5 1.00007 6.11776e-06
-  6 109.47 0.00047187
----------------- Step   310000 ----- CPU =    848.8409 (sec) ----------------
-TotEng   =     -3382.2622 KinEng   =       666.8901 Temp     =       307.8823 
-PotEng   =     -4049.1523 E_bond   =         0.0582 E_angle  =         2.7926 
-E_dihed  =         0.0647 E_impro  =         0.0000 E_vdwl   =       774.2110 
-E_coul   =     14631.7183 E_long   =    -19457.9970 Press    =      -446.9782 
-Volume   =     11239.2204 
-SHAKE stats (type/ave/delta) on step 311000
-  2 1.08996 2.88003e-06
-  4 0.944966 0
-  5 0.999965 1.25505e-05
-  6 109.47 0.00108506
----------------- Step   311000 ----- CPU =    851.5443 (sec) ----------------
-TotEng   =     -3364.5499 KinEng   =       640.7106 Temp     =       295.7961 
-PotEng   =     -4005.2605 E_bond   =         0.1817 E_angle  =         2.8579 
-E_dihed  =         0.1696 E_impro  =         0.0000 E_vdwl   =       788.2382 
-E_coul   =     14662.9819 E_long   =    -19459.6898 Press    =       801.8040 
-Volume   =     10942.9831 
-SHAKE stats (type/ave/delta) on step 312000
-  2 1.09004 2.72032e-07
-  4 0.945032 0
-  5 1.00003 3.49053e-06
-  6 109.47 0.000389237
----------------- Step   312000 ----- CPU =    854.2011 (sec) ----------------
-TotEng   =     -3394.1098 KinEng   =       655.4192 Temp     =       302.5865 
-PotEng   =     -4049.5290 E_bond   =         2.6170 E_angle  =         2.6508 
-E_dihed  =         0.6024 E_impro  =         0.0000 E_vdwl   =       830.6093 
-E_coul   =     14573.5135 E_long   =    -19459.5219 Press    =      1027.2409 
-Volume   =     10794.7900 
-SHAKE stats (type/ave/delta) on step 313000
-  2 1.08984 1.64516e-06
-  4 0.94486 0
-  5 0.999853 1.30158e-05
-  6 109.47 0.00137434
----------------- Step   313000 ----- CPU =    856.8257 (sec) ----------------
-TotEng   =     -3362.4886 KinEng   =       666.4998 Temp     =       307.7021 
-PotEng   =     -4028.9884 E_bond   =         2.7970 E_angle  =         0.9498 
-E_dihed  =         0.2775 E_impro  =         0.0000 E_vdwl   =       807.6043 
-E_coul   =     14616.6365 E_long   =    -19457.2535 Press    =      1249.5521 
-Volume   =     10822.2335 
-SHAKE stats (type/ave/delta) on step 314000
-  2 1.09004 3.87696e-07
-  4 0.945032 0
-  5 1.00003 5.0432e-06
-  6 109.47 0.000434759
----------------- Step   314000 ----- CPU =    859.5350 (sec) ----------------
-TotEng   =     -3399.5753 KinEng   =       639.4675 Temp     =       295.2222 
-PotEng   =     -4039.0429 E_bond   =         0.9044 E_angle  =         3.4024 
-E_dihed  =         0.9068 E_impro  =         0.0000 E_vdwl   =       752.6165 
-E_coul   =     14659.2512 E_long   =    -19456.1242 Press    =      -432.5615 
-Volume   =     10906.3778 
-SHAKE stats (type/ave/delta) on step 315000
-  2 1.08999 1.49095e-06
-  4 0.944989 0
-  5 0.999989 4.80813e-06
-  6 109.47 0.000417241
----------------- Step   315000 ----- CPU =    862.3175 (sec) ----------------
-TotEng   =     -3286.4631 KinEng   =       678.9039 Temp     =       313.4287 
-PotEng   =     -3965.3671 E_bond   =         1.2845 E_angle  =         3.0464 
-E_dihed  =         1.3319 E_impro  =         0.0000 E_vdwl   =       766.6737 
-E_coul   =     14721.1707 E_long   =    -19458.8742 Press    =       353.2487 
-Volume   =     10997.7452 
-SHAKE stats (type/ave/delta) on step 316000
-  2 1.09004 2.5399e-07
-  4 0.945031 0
-  5 1.00003 4.34281e-06
-  6 109.47 0.000389984
----------------- Step   316000 ----- CPU =    864.8829 (sec) ----------------
-TotEng   =     -3401.1882 KinEng   =       654.3448 Temp     =       302.0905 
-PotEng   =     -4055.5330 E_bond   =         1.9349 E_angle  =         4.5982 
-E_dihed  =         0.7978 E_impro  =         0.0000 E_vdwl   =       817.4147 
-E_coul   =     14578.1432 E_long   =    -19458.4219 Press    =       845.1147 
-Volume   =     10931.6924 
-SHAKE stats (type/ave/delta) on step 317000
-  2 1.08993 6.66936e-07
-  4 0.944942 0
-  5 0.99994 3.71076e-06
-  6 109.47 0.000384954
----------------- Step   317000 ----- CPU =    867.4970 (sec) ----------------
-TotEng   =     -3347.2609 KinEng   =       634.9293 Temp     =       293.1270 
-PotEng   =     -3982.1902 E_bond   =         0.4026 E_angle  =         4.5893 
-E_dihed  =         0.3850 E_impro  =         0.0000 E_vdwl   =       770.6338 
-E_coul   =     14701.1862 E_long   =    -19459.3872 Press    =       411.2702 
-Volume   =     10929.8884 
-SHAKE stats (type/ave/delta) on step 318000
-  2 1.09 1.0021e-06
-  4 0.945 0
-  5 1 6.12235e-06
-  6 109.47 0.000503559
----------------- Step   318000 ----- CPU =    870.1229 (sec) ----------------
-TotEng   =     -3429.8174 KinEng   =       625.4134 Temp     =       288.7338 
-PotEng   =     -4055.2308 E_bond   =         0.8646 E_angle  =         2.4974 
-E_dihed  =         0.8178 E_impro  =         0.0000 E_vdwl   =       796.7740 
-E_coul   =     14600.5676 E_long   =    -19456.7523 Press    =       385.2928 
-Volume   =     10961.9915 
-SHAKE stats (type/ave/delta) on step 319000
-  2 1.08992 7.83063e-07
-  4 0.944928 6.66134e-16
-  5 0.999924 6.75393e-06
-  6 109.47 0.000533578
----------------- Step   319000 ----- CPU =    872.7427 (sec) ----------------
-TotEng   =     -3382.8203 KinEng   =       683.2997 Temp     =       315.4581 
-PotEng   =     -4066.1200 E_bond   =         0.4545 E_angle  =         5.0030 
-E_dihed  =         0.7839 E_impro  =         0.0000 E_vdwl   =       787.4957 
-E_coul   =     14600.6520 E_long   =    -19460.5091 Press    =       249.0596 
-Volume   =     10845.8336 
-SHAKE stats (type/ave/delta) on step 320000
-  2 1.08996 4.57425e-07
-  4 0.944967 0
-  5 0.999966 4.46427e-06
-  6 109.47 0.000426059
----------------- Step   320000 ----- CPU =    875.5264 (sec) ----------------
-TotEng   =     -3363.8405 KinEng   =       677.7198 Temp     =       312.8820 
-PotEng   =     -4041.5603 E_bond   =         1.8050 E_angle  =         2.8554 
-E_dihed  =         0.5999 E_impro  =         0.0000 E_vdwl   =       749.5164 
-E_coul   =     14660.0938 E_long   =    -19456.4307 Press    =      -273.9780 
-Volume   =     10734.6734 
-SHAKE stats (type/ave/delta) on step 321000
-  2 1.08994 8.12186e-07
-  4 0.944948 0
-  5 0.999945 5.13826e-06
-  6 109.47 0.000603586
----------------- Step   321000 ----- CPU =    878.2598 (sec) ----------------
-TotEng   =     -3368.9453 KinEng   =       651.8495 Temp     =       300.9385 
-PotEng   =     -4020.7948 E_bond   =         0.9232 E_angle  =         4.3843 
-E_dihed  =         0.7821 E_impro  =         0.0000 E_vdwl   =       739.6800 
-E_coul   =     14691.5642 E_long   =    -19458.1288 Press    =      -543.1224 
-Volume   =     10935.1465 
-SHAKE stats (type/ave/delta) on step 322000
-  2 1.09003 5.0199e-07
-  4 0.945022 1.55431e-15
-  5 1.00002 4.15835e-06
-  6 109.47 0.000427757
----------------- Step   322000 ----- CPU =    880.9789 (sec) ----------------
-TotEng   =     -3358.1350 KinEng   =       684.0708 Temp     =       315.8141 
-PotEng   =     -4042.2059 E_bond   =         0.6030 E_angle  =         2.8247 
-E_dihed  =         0.0857 E_impro  =         0.0000 E_vdwl   =       728.3916 
-E_coul   =     14683.3824 E_long   =    -19457.4932 Press    =      -476.2461 
-Volume   =     10867.0430 
-SHAKE stats (type/ave/delta) on step 323000
-  2 1.08993 7.15453e-07
-  4 0.944943 0
-  5 0.99994 4.02149e-06
-  6 109.47 0.000426702
----------------- Step   323000 ----- CPU =    883.6817 (sec) ----------------
-TotEng   =     -3430.1871 KinEng   =       642.7689 Temp     =       296.7463 
-PotEng   =     -4072.9560 E_bond   =         0.3374 E_angle  =         1.5095 
-E_dihed  =         0.6553 E_impro  =         0.0000 E_vdwl   =       811.4246 
-E_coul   =     14572.4459 E_long   =    -19459.3288 Press    =       497.1566 
-Volume   =     10875.7702 
-SHAKE stats (type/ave/delta) on step 324000
-  2 1.09001 5.14604e-06
-  4 0.945012 0
-  5 1.00001 7.83668e-06
-  6 109.47 0.000729861
----------------- Step   324000 ----- CPU =    886.5148 (sec) ----------------
-TotEng   =     -3380.0807 KinEng   =       657.0706 Temp     =       303.3489 
-PotEng   =     -4037.1513 E_bond   =         0.5134 E_angle  =         4.8095 
-E_dihed  =         0.4507 E_impro  =         0.0000 E_vdwl   =       771.3838 
-E_coul   =     14646.8734 E_long   =    -19461.1822 Press    =       299.3958 
-Volume   =     10825.8534 
-SHAKE stats (type/ave/delta) on step 325000
-  2 1.08988 1.91514e-06
-  4 0.944896 0
-  5 0.999892 9.78828e-06
-  6 109.47 0.000905074
----------------- Step   325000 ----- CPU =    889.3490 (sec) ----------------
-TotEng   =     -3414.9902 KinEng   =       647.2421 Temp     =       298.8114 
-PotEng   =     -4062.2324 E_bond   =         0.3615 E_angle  =         4.5550 
-E_dihed  =         0.4001 E_impro  =         0.0000 E_vdwl   =       730.3936 
-E_coul   =     14664.1352 E_long   =    -19462.0778 Press    =      -692.6022 
-Volume   =     10734.5333 
-SHAKE stats (type/ave/delta) on step 326000
-  2 1.09001 2.53967e-08
-  4 0.945013 0
-  5 1.00001 3.74208e-06
-  6 109.47 0.000368604
----------------- Step   326000 ----- CPU =    892.1655 (sec) ----------------
-TotEng   =     -3426.4655 KinEng   =       629.9001 Temp     =       290.8052 
-PotEng   =     -4056.3656 E_bond   =         0.2607 E_angle  =         6.6159 
-E_dihed  =         0.3312 E_impro  =         0.0000 E_vdwl   =       735.7414 
-E_coul   =     14661.4199 E_long   =    -19460.7347 Press    =      -560.1259 
-Volume   =     10736.2143 
-SHAKE stats (type/ave/delta) on step 327000
-  2 1.08997 4.32311e-06
-  4 0.944976 0
-  5 0.999976 7.69105e-06
-  6 109.47 0.00058955
----------------- Step   327000 ----- CPU =    894.8856 (sec) ----------------
-TotEng   =     -3310.0297 KinEng   =       682.4679 Temp     =       315.0741 
-PotEng   =     -3992.4975 E_bond   =         0.1687 E_angle  =         3.1733 
-E_dihed  =         0.5733 E_impro  =         0.0000 E_vdwl   =       783.2022 
-E_coul   =     14677.1752 E_long   =    -19456.7904 Press    =       172.0272 
-Volume   =     11232.9309 
-SHAKE stats (type/ave/delta) on step 328000
-  2 1.09 1.39123e-06
-  4 0.945001 0
-  5 1 1.14127e-05
-  6 109.47 0.00104493
----------------- Step   328000 ----- CPU =    897.5650 (sec) ----------------
-TotEng   =     -3401.1455 KinEng   =       681.4605 Temp     =       314.6090 
-PotEng   =     -4082.6059 E_bond   =         0.2747 E_angle  =         3.8686 
-E_dihed  =         0.7877 E_impro  =         0.0000 E_vdwl   =       822.4151 
-E_coul   =     14548.2260 E_long   =    -19458.1780 Press    =       715.4688 
-Volume   =     10913.9695 
-SHAKE stats (type/ave/delta) on step 329000
-  2 1.08996 3.80782e-07
-  4 0.944967 0
-  5 0.999966 4.31537e-06
-  6 109.47 0.000437721
----------------- Step   329000 ----- CPU =    900.2759 (sec) ----------------
-TotEng   =     -3367.4942 KinEng   =       630.5321 Temp     =       291.0970 
-PotEng   =     -3998.0263 E_bond   =         0.0935 E_angle  =         2.7400 
-E_dihed  =         0.9432 E_impro  =         0.0000 E_vdwl   =       788.4552 
-E_coul   =     14666.6799 E_long   =    -19456.9381 Press    =       568.2580 
-Volume   =     10958.4224 
-SHAKE stats (type/ave/delta) on step 330000
-  2 1.09001 2.62668e-07
-  4 0.945006 0
-  5 1.00001 4.01952e-06
-  6 109.47 0.000358296
----------------- Step   330000 ----- CPU =    902.9617 (sec) ----------------
-TotEng   =     -3342.1532 KinEng   =       635.3915 Temp     =       293.3404 
-PotEng   =     -3977.5447 E_bond   =         0.3012 E_angle  =         4.2931 
-E_dihed  =         0.3225 E_impro  =         0.0000 E_vdwl   =       719.2061 
-E_coul   =     14757.8225 E_long   =    -19459.4902 Press    =      -539.2355 
-Volume   =     11052.4566 
-SHAKE stats (type/ave/delta) on step 331000
-  2 1.08988 8.13527e-07
-  4 0.944894 0
-  5 0.999889 4.12287e-06
-  6 109.47 0.000412461
----------------- Step   331000 ----- CPU =    905.7692 (sec) ----------------
-TotEng   =     -3373.9710 KinEng   =       661.5446 Temp     =       305.4145 
-PotEng   =     -4035.5156 E_bond   =         0.6654 E_angle  =         4.2530 
-E_dihed  =         0.2205 E_impro  =         0.0000 E_vdwl   =       798.2950 
-E_coul   =     14619.9217 E_long   =    -19458.8711 Press    =       533.7313 
-Volume   =     10781.2232 
-SHAKE stats (type/ave/delta) on step 332000
-  2 1.09014 3.15288e-07
-  4 0.945125 0
-  5 1.00013 6.87876e-06
-  6 109.47 0.000563734
----------------- Step   332000 ----- CPU =    908.4572 (sec) ----------------
-TotEng   =     -3366.2379 KinEng   =       680.1991 Temp     =       314.0267 
-PotEng   =     -4046.4371 E_bond   =         0.6656 E_angle  =         3.5884 
-E_dihed  =         1.3524 E_impro  =         0.0000 E_vdwl   =       753.1515 
-E_coul   =     14654.5895 E_long   =    -19459.7845 Press    =      -210.9190 
-Volume   =     10743.5260 
-SHAKE stats (type/ave/delta) on step 333000
-  2 1.08986 1.95121e-06
-  4 0.944877 0
-  5 0.999871 5.25454e-06
-  6 109.47 0.00067777
----------------- Step   333000 ----- CPU =    911.0697 (sec) ----------------
-TotEng   =     -3344.6460 KinEng   =       662.4352 Temp     =       305.8256 
-PotEng   =     -4007.0812 E_bond   =         0.9184 E_angle  =         6.5388 
-E_dihed  =         2.4628 E_impro  =         0.0000 E_vdwl   =       746.8249 
-E_coul   =     14692.5031 E_long   =    -19456.3292 Press    =      -295.6007 
-Volume   =     10999.0309 
-SHAKE stats (type/ave/delta) on step 334000
-  2 1.09002 1.31248e-06
-  4 0.945017 0
-  5 1.00002 5.96962e-06
-  6 109.47 0.000454915
----------------- Step   334000 ----- CPU =    913.7069 (sec) ----------------
-TotEng   =     -3378.0506 KinEng   =       626.0119 Temp     =       289.0101 
-PotEng   =     -4004.0625 E_bond   =         1.0715 E_angle  =         4.3660 
-E_dihed  =         0.2740 E_impro  =         0.0000 E_vdwl   =       760.0816 
-E_coul   =     14687.8166 E_long   =    -19457.6723 Press    =       284.2986 
-Volume   =     10834.2573 
-SHAKE stats (type/ave/delta) on step 335000
-  2 1.09 5.2978e-06
-  4 0.945 0
-  5 1 1.15395e-05
-  6 109.47 0.00105717
----------------- Step   335000 ----- CPU =    916.3942 (sec) ----------------
-TotEng   =     -3406.7794 KinEng   =       620.2934 Temp     =       286.3701 
-PotEng   =     -4027.0728 E_bond   =         1.1091 E_angle  =         3.3054 
-E_dihed  =         0.4159 E_impro  =         0.0000 E_vdwl   =       738.0044 
-E_coul   =     14689.9048 E_long   =    -19459.8124 Press    =      -366.2258 
-Volume   =     10731.4829 
-SHAKE stats (type/ave/delta) on step 336000
-  2 1.09004 1.44218e-06
-  4 0.945035 0
-  5 1.00004 5.75422e-06
-  6 109.47 0.000528956
----------------- Step   336000 ----- CPU =    919.0307 (sec) ----------------
-TotEng   =     -3406.3504 KinEng   =       621.1637 Temp     =       286.7719 
-PotEng   =     -4027.5141 E_bond   =         0.3062 E_angle  =         4.2795 
-E_dihed  =         0.4732 E_impro  =         0.0000 E_vdwl   =       745.9082 
-E_coul   =     14679.7785 E_long   =    -19458.2596 Press    =      -742.5464 
-Volume   =     10983.8651 
-SHAKE stats (type/ave/delta) on step 337000
-  2 1.09003 2.39331e-07
-  4 0.945022 0
-  5 1.00002 4.55591e-06
-  6 109.47 0.000425081
----------------- Step   337000 ----- CPU =    921.6134 (sec) ----------------
-TotEng   =     -3436.7626 KinEng   =       624.6742 Temp     =       288.3926 
-PotEng   =     -4061.4368 E_bond   =         0.1061 E_angle  =         4.3888 
-E_dihed  =         0.0701 E_impro  =         0.0000 E_vdwl   =       812.8678 
-E_coul   =     14581.9508 E_long   =    -19460.8204 Press    =       533.1557 
-Volume   =     10925.2325 
-SHAKE stats (type/ave/delta) on step 338000
-  2 1.09006 8.52443e-07
-  4 0.945048 0
-  5 1.00005 6.69775e-06
-  6 109.47 0.000568633
----------------- Step   338000 ----- CPU =    924.1921 (sec) ----------------
-TotEng   =     -3379.2109 KinEng   =       602.5934 Temp     =       278.1985 
-PotEng   =     -3981.8043 E_bond   =         0.4121 E_angle  =         5.6946 
-E_dihed  =         0.1828 E_impro  =         0.0000 E_vdwl   =       750.6288 
-E_coul   =     14718.7744 E_long   =    -19457.4970 Press    =       -65.6540 
-Volume   =     11054.4738 
-SHAKE stats (type/ave/delta) on step 339000
-  2 1.09011 9.51012e-07
-  4 0.945094 1.66533e-15
-  5 1.0001 8.23448e-06
-  6 109.47 0.000764942
----------------- Step   339000 ----- CPU =    926.8014 (sec) ----------------
-TotEng   =     -3414.2719 KinEng   =       641.7558 Temp     =       296.2786 
-PotEng   =     -4056.0277 E_bond   =         0.1620 E_angle  =         2.3486 
-E_dihed  =         1.2024 E_impro  =         0.0000 E_vdwl   =       778.8560 
-E_coul   =     14620.9752 E_long   =    -19459.5719 Press    =       343.9042 
-Volume   =     10800.1570 
-SHAKE stats (type/ave/delta) on step 340000
-  2 1.08996 1.43333e-06
-  4 0.944969 0
-  5 0.999968 6.50568e-06
-  6 109.47 0.000555453
----------------- Step   340000 ----- CPU =    929.4352 (sec) ----------------
-TotEng   =     -3402.4441 KinEng   =       627.0532 Temp     =       289.4909 
-PotEng   =     -4029.4974 E_bond   =         0.1335 E_angle  =         3.0058 
-E_dihed  =         0.8838 E_impro  =         0.0000 E_vdwl   =       809.7949 
-E_coul   =     14614.9564 E_long   =    -19458.2717 Press    =       546.9773 
-Volume   =     11204.1889 
-SHAKE stats (type/ave/delta) on step 341000
-  2 1.08996 1.61253e-06
-  4 0.944968 0
-  5 0.999967 8.04491e-06
-  6 109.47 0.000611314
----------------- Step   341000 ----- CPU =    932.0774 (sec) ----------------
-TotEng   =     -3368.3962 KinEng   =       645.3994 Temp     =       297.9607 
-PotEng   =     -4013.7956 E_bond   =         0.5749 E_angle  =         3.7369 
-E_dihed  =         1.3186 E_impro  =         0.0000 E_vdwl   =       725.9970 
-E_coul   =     14714.2026 E_long   =    -19459.6256 Press    =     -1126.7207 
-Volume   =     11126.5158 
-SHAKE stats (type/ave/delta) on step 342000
-  2 1.08993 4.35882e-07
-  4 0.944943 0
-  5 0.999941 6.8718e-06
-  6 109.47 0.000550902
----------------- Step   342000 ----- CPU =    934.8137 (sec) ----------------
-TotEng   =     -3407.4868 KinEng   =       640.7403 Temp     =       295.8097 
-PotEng   =     -4048.2271 E_bond   =         0.0479 E_angle  =         3.4542 
-E_dihed  =         0.0420 E_impro  =         0.0000 E_vdwl   =       805.0908 
-E_coul   =     14603.6328 E_long   =    -19460.4949 Press    =       708.4637 
-Volume   =     10959.4563 
-SHAKE stats (type/ave/delta) on step 343000
-  2 1.09 9.00996e-08
-  4 0.945002 0
-  5 1 4.78201e-06
-  6 109.47 0.000359249
----------------- Step   343000 ----- CPU =    937.4802 (sec) ----------------
-TotEng   =     -3390.2379 KinEng   =       660.9922 Temp     =       305.1594 
-PotEng   =     -4051.2301 E_bond   =         0.2408 E_angle  =         4.8843 
-E_dihed  =         0.3645 E_impro  =         0.0000 E_vdwl   =       794.3666 
-E_coul   =     14607.7555 E_long   =    -19458.8418 Press    =       620.3117 
-Volume   =     10899.8890 
-SHAKE stats (type/ave/delta) on step 344000
-  2 1.09002 4.60169e-06
-  4 0.945026 0
-  5 1.00002 2.09864e-05
-  6 109.47 0.00112701
----------------- Step   344000 ----- CPU =    940.0816 (sec) ----------------
-TotEng   =     -3433.6593 KinEng   =       638.7803 Temp     =       294.9049 
-PotEng   =     -4072.4396 E_bond   =         0.2277 E_angle  =         3.7734 
-E_dihed  =         0.0254 E_impro  =         0.0000 E_vdwl   =       789.4103 
-E_coul   =     14592.0533 E_long   =    -19457.9295 Press    =      -143.1524 
-Volume   =     11031.1269 
-SHAKE stats (type/ave/delta) on step 345000
-  2 1.08988 2.17492e-07
-  4 0.9449 0
-  5 0.999895 4.48671e-06
-  6 109.47 0.000367342
----------------- Step   345000 ----- CPU =    942.6749 (sec) ----------------
-TotEng   =     -3432.4564 KinEng   =       621.5058 Temp     =       286.9298 
-PotEng   =     -4053.9622 E_bond   =         0.4170 E_angle  =         2.1207 
-E_dihed  =         0.0592 E_impro  =         0.0000 E_vdwl   =       770.8199 
-E_coul   =     14629.9017 E_long   =    -19457.2806 Press    =      -232.6881 
-Volume   =     10960.5556 
-SHAKE stats (type/ave/delta) on step 346000
-  2 1.09019 3.00699e-07
-  4 0.945161 0
-  5 1.00017 5.25883e-06
-  6 109.47 0.000463024
----------------- Step   346000 ----- CPU =    945.2273 (sec) ----------------
-TotEng   =     -3402.3683 KinEng   =       609.8599 Temp     =       281.5532 
-PotEng   =     -4012.2282 E_bond   =         0.7999 E_angle  =         5.5666 
-E_dihed  =         0.7129 E_impro  =         0.0000 E_vdwl   =       723.1678 
-E_coul   =     14713.2038 E_long   =    -19455.6793 Press    =     -1274.6491 
-Volume   =     11080.0489 
-SHAKE stats (type/ave/delta) on step 347000
-  2 1.08995 3.93435e-07
-  4 0.944958 0
-  5 0.999956 5.05908e-06
-  6 109.47 0.000379553
----------------- Step   347000 ----- CPU =    947.7858 (sec) ----------------
-TotEng   =     -3368.4728 KinEng   =       642.3292 Temp     =       296.5433 
-PotEng   =     -4010.8020 E_bond   =         0.3404 E_angle  =         6.5240 
-E_dihed  =         0.8610 E_impro  =         0.0000 E_vdwl   =       737.0592 
-E_coul   =     14704.7753 E_long   =    -19460.3619 Press    =      -541.0762 
-Volume   =     10914.4871 
-SHAKE stats (type/ave/delta) on step 348000
-  2 1.0899 1.16577e-06
-  4 0.944914 0
-  5 0.999911 7.08438e-06
-  6 109.47 0.000543422
----------------- Step   348000 ----- CPU =    950.3552 (sec) ----------------
-TotEng   =     -3419.5342 KinEng   =       629.3282 Temp     =       290.5411 
-PotEng   =     -4048.8624 E_bond   =         0.3850 E_angle  =         4.3314 
-E_dihed  =         2.9590 E_impro  =         0.0000 E_vdwl   =       765.3857 
-E_coul   =     14637.4249 E_long   =    -19459.3484 Press    =      -499.0893 
-Volume   =     11051.4424 
-SHAKE stats (type/ave/delta) on step 349000
-  2 1.09 8.60693e-07
-  4 0.945004 0
-  5 1.00001 5.41843e-06
-  6 109.47 0.0004383
----------------- Step   349000 ----- CPU =    952.9103 (sec) ----------------
-TotEng   =     -3361.7471 KinEng   =       684.1125 Temp     =       315.8333 
-PotEng   =     -4045.8596 E_bond   =         0.4315 E_angle  =         5.3871 
-E_dihed  =         0.3069 E_impro  =         0.0000 E_vdwl   =       751.4561 
-E_coul   =     14655.6644 E_long   =    -19459.1056 Press    =      -173.6263 
-Volume   =     10939.6350 
-SHAKE stats (type/ave/delta) on step 350000
-  2 1.08999 6.24712e-07
-  4 0.94499 0
-  5 0.999991 5.4768e-06
-  6 109.47 0.000475316
----------------- Step   350000 ----- CPU =    955.4543 (sec) ----------------
-TotEng   =     -3369.8031 KinEng   =       671.5835 Temp     =       310.0491 
-PotEng   =     -4041.3865 E_bond   =         1.8783 E_angle  =         3.4726 
-E_dihed  =         0.6788 E_impro  =         0.0000 E_vdwl   =       813.6621 
-E_coul   =     14600.5253 E_long   =    -19461.6036 Press    =       236.9787 
-Volume   =     11161.6677 
-SHAKE stats (type/ave/delta) on step 351000
-  2 1.09005 9.11108e-08
-  4 0.945041 0
-  5 1.00004 3.34255e-06
-  6 109.47 0.000394922
----------------- Step   351000 ----- CPU =    958.0332 (sec) ----------------
-TotEng   =     -3343.8507 KinEng   =       664.4537 Temp     =       306.7575 
-PotEng   =     -4008.3044 E_bond   =         1.3011 E_angle  =         4.5428 
-E_dihed  =         0.6040 E_impro  =         0.0000 E_vdwl   =       720.4954 
-E_coul   =     14724.5049 E_long   =    -19459.7524 Press    =       -43.0571 
-Volume   =     10708.5891 
-SHAKE stats (type/ave/delta) on step 352000
-  2 1.09003 1.43683e-06
-  4 0.945025 1.11022e-15
-  5 1.00003 5.31661e-06
-  6 109.47 0.000489608
----------------- Step   352000 ----- CPU =    960.6190 (sec) ----------------
-TotEng   =     -3370.0836 KinEng   =       664.7002 Temp     =       306.8713 
-PotEng   =     -4034.7838 E_bond   =         0.3075 E_angle  =         6.3900 
-E_dihed  =         1.0351 E_impro  =         0.0000 E_vdwl   =       820.5710 
-E_coul   =     14597.9605 E_long   =    -19461.0479 Press    =      1201.1505 
-Volume   =     11014.4115 
-SHAKE stats (type/ave/delta) on step 353000
-  2 1.09005 2.90281e-07
-  4 0.94504 0
-  5 1.00004 4.24389e-06
-  6 109.47 0.00041671
----------------- Step   353000 ----- CPU =    963.2151 (sec) ----------------
-TotEng   =     -3396.7370 KinEng   =       680.5985 Temp     =       314.2111 
-PotEng   =     -4077.3355 E_bond   =         1.3754 E_angle  =         4.5795 
-E_dihed  =         0.1629 E_impro  =         0.0000 E_vdwl   =       829.4198 
-E_coul   =     14545.5968 E_long   =    -19458.4699 Press    =       783.1188 
-Volume   =     11003.2725 
-SHAKE stats (type/ave/delta) on step 354000
-  2 1.0901 1.34589e-07
-  4 0.94509 0
-  5 1.0001 4.20555e-06
-  6 109.47 0.000331448
----------------- Step   354000 ----- CPU =    965.7793 (sec) ----------------
-TotEng   =     -3363.3057 KinEng   =       633.5304 Temp     =       292.4812 
-PotEng   =     -3996.8360 E_bond   =         0.6211 E_angle  =         4.6341 
-E_dihed  =         0.1333 E_impro  =         0.0000 E_vdwl   =       777.3822 
-E_coul   =     14678.7878 E_long   =    -19458.3945 Press    =       104.7424 
-Volume   =     11076.4353 
-SHAKE stats (type/ave/delta) on step 355000
-  2 1.08999 5.22554e-07
-  4 0.944988 0
-  5 0.999989 4.66601e-06
-  6 109.47 0.000406799
----------------- Step   355000 ----- CPU =    968.3429 (sec) ----------------
-TotEng   =     -3389.0771 KinEng   =       617.7445 Temp     =       285.1933 
-PotEng   =     -4006.8216 E_bond   =         1.2407 E_angle  =         3.0106 
-E_dihed  =         0.3951 E_impro  =         0.0000 E_vdwl   =       788.2347 
-E_coul   =     14656.8155 E_long   =    -19456.5182 Press    =       581.3961 
-Volume   =     11075.6731 
-SHAKE stats (type/ave/delta) on step 356000
-  2 1.08991 1.44655e-06
-  4 0.944918 0
-  5 0.999915 7.47986e-06
-  6 109.47 0.00081469
----------------- Step   356000 ----- CPU =    971.0252 (sec) ----------------
-TotEng   =     -3439.9410 KinEng   =       630.9304 Temp     =       291.2808 
-PotEng   =     -4070.8714 E_bond   =         0.9479 E_angle  =         3.3827 
-E_dihed  =         1.3911 E_impro  =         0.0000 E_vdwl   =       779.0181 
-E_coul   =     14602.8708 E_long   =    -19458.4819 Press    =      -189.6904 
-Volume   =     10905.5340 
-SHAKE stats (type/ave/delta) on step 357000
-  2 1.08996 8.08719e-07
-  4 0.944964 0
-  5 0.999962 6.32656e-06
-  6 109.47 0.000432077
----------------- Step   357000 ----- CPU =    973.6083 (sec) ----------------
-TotEng   =     -3416.6677 KinEng   =       639.9816 Temp     =       295.4595 
-PotEng   =     -4056.6493 E_bond   =         1.0875 E_angle  =         3.9305 
-E_dihed  =         1.2202 E_impro  =         0.0000 E_vdwl   =       779.5587 
-E_coul   =     14613.6168 E_long   =    -19456.0630 Press    =       -80.7426 
-Volume   =     10884.8900 
-SHAKE stats (type/ave/delta) on step 358000
-  2 1.09002 1.54457e-06
-  4 0.945021 0
-  5 1.00002 6.91059e-06
-  6 109.47 0.000485108
----------------- Step   358000 ----- CPU =    976.1441 (sec) ----------------
-TotEng   =     -3389.3905 KinEng   =       629.9358 Temp     =       290.8217 
-PotEng   =     -4019.3263 E_bond   =         2.1975 E_angle  =         5.0902 
-E_dihed  =         0.1288 E_impro  =         0.0000 E_vdwl   =       816.8391 
-E_coul   =     14613.7045 E_long   =    -19457.2863 Press    =      1048.6951 
-Volume   =     10960.5374 
-SHAKE stats (type/ave/delta) on step 359000
-  2 1.08998 4.03038e-07
-  4 0.944983 0
-  5 0.999983 3.95081e-06
-  6 109.47 0.0003599
----------------- Step   359000 ----- CPU =    978.6960 (sec) ----------------
-TotEng   =     -3369.1842 KinEng   =       659.5520 Temp     =       304.4945 
-PotEng   =     -4028.7362 E_bond   =         0.0430 E_angle  =         3.5922 
-E_dihed  =         0.6689 E_impro  =         0.0000 E_vdwl   =       795.6515 
-E_coul   =     14629.1354 E_long   =    -19457.8272 Press    =       661.8428 
-Volume   =     10964.2370 
-SHAKE stats (type/ave/delta) on step 360000
-  2 1.08991 1.54276e-07
-  4 0.944925 0
-  5 0.999921 4.40322e-06
-  6 109.47 0.000348594
----------------- Step   360000 ----- CPU =    981.2532 (sec) ----------------
-TotEng   =     -3414.3253 KinEng   =       634.8342 Temp     =       293.0831 
-PotEng   =     -4049.1595 E_bond   =         0.8910 E_angle  =         4.4229 
-E_dihed  =         1.4270 E_impro  =         0.0000 E_vdwl   =       803.8843 
-E_coul   =     14597.6928 E_long   =    -19457.4775 Press    =       740.6672 
-Volume   =     10833.1146 
-SHAKE stats (type/ave/delta) on step 361000
-  2 1.09007 1.53298e-07
-  4 0.945062 0
-  5 1.00007 6.3236e-06
-  6 109.47 0.000555088
----------------- Step   361000 ----- CPU =    983.8123 (sec) ----------------
-TotEng   =     -3419.6168 KinEng   =       633.9539 Temp     =       292.6767 
-PotEng   =     -4053.5707 E_bond   =         0.3851 E_angle  =         8.3523 
-E_dihed  =         1.0677 E_impro  =         0.0000 E_vdwl   =       777.4639 
-E_coul   =     14615.1205 E_long   =    -19455.9601 Press    =      -545.3135 
-Volume   =     11143.4937 
-SHAKE stats (type/ave/delta) on step 362000
-  2 1.09017 4.82497e-07
-  4 0.945147 0
-  5 1.00016 3.50385e-06
-  6 109.47 0.000380458
----------------- Step   362000 ----- CPU =    986.3649 (sec) ----------------
-TotEng   =     -3415.9050 KinEng   =       651.7951 Temp     =       300.9134 
-PotEng   =     -4067.7001 E_bond   =         0.6467 E_angle  =         3.3454 
-E_dihed  =         0.1347 E_impro  =         0.0000 E_vdwl   =       794.3847 
-E_coul   =     14593.9831 E_long   =    -19460.1947 Press    =       356.4142 
-Volume   =     10825.8633 
-SHAKE stats (type/ave/delta) on step 363000
-  2 1.09 1.02327e-06
-  4 0.944998 0
-  5 0.999998 5.35776e-06
-  6 109.47 0.000587195
----------------- Step   363000 ----- CPU =    988.9445 (sec) ----------------
-TotEng   =     -3415.4008 KinEng   =       664.4238 Temp     =       306.7437 
-PotEng   =     -4079.8246 E_bond   =         1.1244 E_angle  =         2.7894 
-E_dihed  =         2.5023 E_impro  =         0.0000 E_vdwl   =       791.0246 
-E_coul   =     14582.4747 E_long   =    -19459.7400 Press    =       528.4221 
-Volume   =     10644.1118 
-SHAKE stats (type/ave/delta) on step 364000
-  2 1.0901 1.83027e-07
-  4 0.945089 0
-  5 1.0001 4.48008e-06
-  6 109.47 0.000417011
----------------- Step   364000 ----- CPU =    991.5169 (sec) ----------------
-TotEng   =     -3397.6315 KinEng   =       643.4983 Temp     =       297.0830 
-PotEng   =     -4041.1297 E_bond   =         0.3241 E_angle  =         4.3982 
-E_dihed  =         0.8817 E_impro  =         0.0000 E_vdwl   =       800.1708 
-E_coul   =     14610.8548 E_long   =    -19457.7594 Press    =       688.3496 
-Volume   =     10741.2142 
-SHAKE stats (type/ave/delta) on step 365000
-  2 1.08996 1.21689e-06
-  4 0.944962 0
-  5 0.999961 7.01407e-06
-  6 109.47 0.00094857
----------------- Step   365000 ----- CPU =    994.0930 (sec) ----------------
-TotEng   =     -3369.7137 KinEng   =       663.3529 Temp     =       306.2493 
-PotEng   =     -4033.0666 E_bond   =         0.1600 E_angle  =         5.1755 
-E_dihed  =         2.5894 E_impro  =         0.0000 E_vdwl   =       796.8338 
-E_coul   =     14619.3628 E_long   =    -19457.1882 Press    =       518.5631 
-Volume   =     10904.6449 
-SHAKE stats (type/ave/delta) on step 366000
-  2 1.09004 2.53743e-06
-  4 0.945032 0
-  5 1.00003 5.82528e-06
-  6 109.47 0.000556876
----------------- Step   366000 ----- CPU =    996.6629 (sec) ----------------
-TotEng   =     -3418.2107 KinEng   =       630.1748 Temp     =       290.9320 
-PotEng   =     -4048.3855 E_bond   =         0.1612 E_angle  =         5.1763 
-E_dihed  =         0.6315 E_impro  =         0.0000 E_vdwl   =       778.4455 
-E_coul   =     14628.2042 E_long   =    -19461.0043 Press    =        93.6552 
-Volume   =     10896.8046 
-SHAKE stats (type/ave/delta) on step 367000
-  2 1.09003 1.65445e-07
-  4 0.945024 0
-  5 1.00003 4.23119e-06
-  6 109.47 0.000376421
----------------- Step   367000 ----- CPU =    999.2038 (sec) ----------------
-TotEng   =     -3327.3348 KinEng   =       644.1312 Temp     =       297.3752 
-PotEng   =     -3971.4660 E_bond   =         0.2433 E_angle  =         6.7369 
-E_dihed  =         1.1141 E_impro  =         0.0000 E_vdwl   =       759.7460 
-E_coul   =     14718.5460 E_long   =    -19457.8524 Press    =       391.2113 
-Volume   =     10779.0334 
-SHAKE stats (type/ave/delta) on step 368000
-  2 1.09019 5.58898e-07
-  4 0.945168 0
-  5 1.00018 4.92156e-06
-  6 109.47 0.000421761
----------------- Step   368000 ----- CPU =   1001.9007 (sec) ----------------
-TotEng   =     -3360.9713 KinEng   =       656.4727 Temp     =       303.0729 
-PotEng   =     -4017.4440 E_bond   =         1.5383 E_angle  =         3.2507 
-E_dihed  =         0.1113 E_impro  =         0.0000 E_vdwl   =       772.9457 
-E_coul   =     14663.5058 E_long   =    -19458.7959 Press    =      -241.1797 
-Volume   =     11238.7651 
-SHAKE stats (type/ave/delta) on step 369000
-  2 1.09001 1.26109e-06
-  4 0.945007 0
-  5 1.00001 5.75203e-06
-  6 109.47 0.000437532
----------------- Step   369000 ----- CPU =   1004.4431 (sec) ----------------
-TotEng   =     -3420.9689 KinEng   =       651.4918 Temp     =       300.7734 
-PotEng   =     -4072.4607 E_bond   =         0.5657 E_angle  =         6.3313 
-E_dihed  =         0.2001 E_impro  =         0.0000 E_vdwl   =       789.0680 
-E_coul   =     14590.8670 E_long   =    -19459.4929 Press    =       -81.3844 
-Volume   =     11068.5286 
-SHAKE stats (type/ave/delta) on step 370000
-  2 1.09004 1.67595e-06
-  4 0.945035 0
-  5 1.00004 6.42861e-06
-  6 109.47 0.000588166
----------------- Step   370000 ----- CPU =   1007.0292 (sec) ----------------
-TotEng   =     -3327.5610 KinEng   =       640.2018 Temp     =       295.5612 
-PotEng   =     -3967.7628 E_bond   =         0.0276 E_angle  =         8.0188 
-E_dihed  =         1.3706 E_impro  =         0.0000 E_vdwl   =       748.9866 
-E_coul   =     14733.2884 E_long   =    -19459.4549 Press    =       -21.9904 
-Volume   =     11018.1724 
-SHAKE stats (type/ave/delta) on step 371000
-  2 1.08994 2.87188e-06
-  4 0.944948 0
-  5 0.999947 8.12409e-06
-  6 109.47 0.000595365
----------------- Step   371000 ----- CPU =   1009.5918 (sec) ----------------
-TotEng   =     -3403.5032 KinEng   =       646.5914 Temp     =       298.5110 
-PotEng   =     -4050.0946 E_bond   =         0.2666 E_angle  =         5.9907 
-E_dihed  =         2.9927 E_impro  =         0.0000 E_vdwl   =       771.1343 
-E_coul   =     14631.2421 E_long   =    -19461.7210 Press    =       284.1823 
-Volume   =     10746.0394 
-SHAKE stats (type/ave/delta) on step 372000
-  2 1.08989 1.90111e-06
-  4 0.944907 0
-  5 0.999903 5.75999e-06
-  6 109.47 0.000962623
----------------- Step   372000 ----- CPU =   1012.2348 (sec) ----------------
-TotEng   =     -3409.2717 KinEng   =       641.9015 Temp     =       296.3458 
-PotEng   =     -4051.1732 E_bond   =         0.5124 E_angle  =         1.4811 
-E_dihed  =         0.7488 E_impro  =         0.0000 E_vdwl   =       782.1144 
-E_coul   =     14626.5192 E_long   =    -19462.5491 Press    =       144.0395 
-Volume   =     10782.9578 
-SHAKE stats (type/ave/delta) on step 373000
-  2 1.09003 4.84916e-06
-  4 0.945026 0
-  5 1.00003 1.085e-05
-  6 109.47 0.00074435
----------------- Step   373000 ----- CPU =   1014.8741 (sec) ----------------
-TotEng   =     -3452.1102 KinEng   =       617.6343 Temp     =       285.1425 
-PotEng   =     -4069.7446 E_bond   =         0.6402 E_angle  =         4.1360 
-E_dihed  =         0.6942 E_impro  =         0.0000 E_vdwl   =       769.5586 
-E_coul   =     14617.3530 E_long   =    -19462.1265 Press    =      -536.3621 
-Volume   =     10891.1409 
-SHAKE stats (type/ave/delta) on step 374000
-  2 1.09008 4.25934e-07
-  4 0.94507 0
-  5 1.00007 3.82848e-06
-  6 109.47 0.000337267
----------------- Step   374000 ----- CPU =   1017.4545 (sec) ----------------
-TotEng   =     -3325.3306 KinEng   =       673.1241 Temp     =       310.7604 
-PotEng   =     -3998.4547 E_bond   =         0.1821 E_angle  =         4.7404 
-E_dihed  =         0.3110 E_impro  =         0.0000 E_vdwl   =       797.8248 
-E_coul   =     14657.6551 E_long   =    -19459.1681 Press    =      1115.9730 
-Volume   =     10785.4750 
-SHAKE stats (type/ave/delta) on step 375000
-  2 1.09001 5.95238e-07
-  4 0.945011 0
-  5 1.00001 5.36711e-06
-  6 109.47 0.00043397
----------------- Step   375000 ----- CPU =   1020.0041 (sec) ----------------
-TotEng   =     -3453.5139 KinEng   =       624.9600 Temp     =       288.5245 
-PotEng   =     -4078.4739 E_bond   =         0.2786 E_angle  =         6.7064 
-E_dihed  =         1.0338 E_impro  =         0.0000 E_vdwl   =       809.7123 
-E_coul   =     14563.3937 E_long   =    -19459.5988 Press    =       591.1202 
-Volume   =     10833.7424 
-SHAKE stats (type/ave/delta) on step 376000
-  2 1.09001 1.68851e-06
-  4 0.945009 0
-  5 1.00001 5.89973e-06
-  6 109.47 0.000456067
----------------- Step   376000 ----- CPU =   1022.5732 (sec) ----------------
-TotEng   =     -3367.3986 KinEng   =       661.0696 Temp     =       305.1951 
-PotEng   =     -4028.4682 E_bond   =         0.0468 E_angle  =         4.7086 
-E_dihed  =         1.0113 E_impro  =         0.0000 E_vdwl   =       757.5725 
-E_coul   =     14668.4916 E_long   =    -19460.2990 Press    =      -317.5986 
-Volume   =     11039.4056 
-SHAKE stats (type/ave/delta) on step 377000
-  2 1.08997 1.06029e-06
-  4 0.944978 0
-  5 0.999978 3.82015e-06
-  6 109.47 0.000386119
----------------- Step   377000 ----- CPU =   1025.1648 (sec) ----------------
-TotEng   =     -3365.0239 KinEng   =       665.4695 Temp     =       307.2264 
-PotEng   =     -4030.4933 E_bond   =         0.9304 E_angle  =         6.4477 
-E_dihed  =         0.7580 E_impro  =         0.0000 E_vdwl   =       745.6478 
-E_coul   =     14673.2106 E_long   =    -19457.4879 Press    =      -662.5103 
-Volume   =     11075.8040 
-SHAKE stats (type/ave/delta) on step 378000
-  2 1.09006 1.44769e-06
-  4 0.945051 0
-  5 1.00005 5.12361e-06
-  6 109.47 0.000455111
----------------- Step   378000 ----- CPU =   1027.7772 (sec) ----------------
-TotEng   =     -3365.8753 KinEng   =       623.5587 Temp     =       287.8775 
-PotEng   =     -3989.4340 E_bond   =         1.1487 E_angle  =         7.0157 
-E_dihed  =         0.1033 E_impro  =         0.0000 E_vdwl   =       798.0333 
-E_coul   =     14663.2095 E_long   =    -19458.9445 Press    =       699.8443 
-Volume   =     11160.8866 
-SHAKE stats (type/ave/delta) on step 379000
-  2 1.0899 2.64303e-07
-  4 0.94491 0
-  5 0.999906 3.95684e-06
-  6 109.47 0.000343596
----------------- Step   379000 ----- CPU =   1030.4947 (sec) ----------------
-TotEng   =     -3296.6981 KinEng   =       683.1723 Temp     =       315.3993 
-PotEng   =     -3979.8704 E_bond   =         1.5848 E_angle  =         8.3017 
-E_dihed  =         0.8620 E_impro  =         0.0000 E_vdwl   =       759.4307 
-E_coul   =     14708.7622 E_long   =    -19458.8117 Press    =       -21.0789 
-Volume   =     11273.9167 
-SHAKE stats (type/ave/delta) on step 380000
-  2 1.09005 1.66664e-05
-  4 0.94505 0
-  5 1.00005 1.1356e-05
-  6 109.47 0.000798083
----------------- Step   380000 ----- CPU =   1033.1414 (sec) ----------------
-TotEng   =     -3362.1202 KinEng   =       666.9848 Temp     =       307.9260 
-PotEng   =     -4029.1050 E_bond   =         1.5648 E_angle  =         7.6256 
-E_dihed  =         0.1034 E_impro  =         0.0000 E_vdwl   =       793.3390 
-E_coul   =     14624.2263 E_long   =    -19455.9643 Press    =       192.0930 
-Volume   =     10972.4588 
-SHAKE stats (type/ave/delta) on step 381000
-  2 1.08992 3.46615e-07
-  4 0.944927 0
-  5 0.999923 3.89103e-06
-  6 109.47 0.000365789
----------------- Step   381000 ----- CPU =   1035.7199 (sec) ----------------
-TotEng   =     -3409.6707 KinEng   =       641.8198 Temp     =       296.3081 
-PotEng   =     -4051.4904 E_bond   =         0.2160 E_angle  =         9.8292 
-E_dihed  =         1.0151 E_impro  =         0.0000 E_vdwl   =       759.0872 
-E_coul   =     14638.4008 E_long   =    -19460.0387 Press    =      -551.5938 
-Volume   =     11029.5949 
-SHAKE stats (type/ave/delta) on step 382000
-  2 1.08999 1.9823e-06
-  4 0.944995 1.33227e-15
-  5 0.999995 4.96934e-06
-  6 109.47 0.00050789
----------------- Step   382000 ----- CPU =   1038.3048 (sec) ----------------
-TotEng   =     -3377.4998 KinEng   =       659.2296 Temp     =       304.3457 
-PotEng   =     -4036.7294 E_bond   =         1.4601 E_angle  =         5.4320 
-E_dihed  =         0.3212 E_impro  =         0.0000 E_vdwl   =       798.1926 
-E_coul   =     14615.5075 E_long   =    -19457.6428 Press    =       534.0706 
-Volume   =     11135.5734 
-SHAKE stats (type/ave/delta) on step 383000
-  2 1.0899 2.28044e-06
-  4 0.944911 0
-  5 0.999906 7.77522e-06
-  6 109.47 0.000633106
----------------- Step   383000 ----- CPU =   1040.9349 (sec) ----------------
-TotEng   =     -3417.7270 KinEng   =       618.3049 Temp     =       285.4520 
-PotEng   =     -4036.0319 E_bond   =         0.0761 E_angle  =         9.1176 
-E_dihed  =         0.1611 E_impro  =         0.0000 E_vdwl   =       753.6281 
-E_coul   =     14660.7560 E_long   =    -19459.7707 Press    =      -425.0776 
-Volume   =     10987.7702 
-SHAKE stats (type/ave/delta) on step 384000
-  2 1.08998 4.51689e-06
-  4 0.944981 0
-  5 0.999979 9.35285e-06
-  6 109.47 0.000814375
----------------- Step   384000 ----- CPU =   1043.5534 (sec) ----------------
-TotEng   =     -3371.6520 KinEng   =       663.0271 Temp     =       306.0989 
-PotEng   =     -4034.6791 E_bond   =         0.4326 E_angle  =         5.5704 
-E_dihed  =         0.7258 E_impro  =         0.0000 E_vdwl   =       795.7150 
-E_coul   =     14621.6011 E_long   =    -19458.7239 Press    =       622.4496 
-Volume   =     10900.2691 
-SHAKE stats (type/ave/delta) on step 385000
-  2 1.08997 9.95225e-07
-  4 0.944978 0
-  5 0.999977 3.94902e-06
-  6 109.47 0.000371919
----------------- Step   385000 ----- CPU =   1046.2193 (sec) ----------------
-TotEng   =     -3372.3405 KinEng   =       652.4245 Temp     =       301.2040 
-PotEng   =     -4024.7651 E_bond   =         2.0847 E_angle  =         6.4831 
-E_dihed  =         0.8084 E_impro  =         0.0000 E_vdwl   =       735.4204 
-E_coul   =     14687.6707 E_long   =    -19457.2324 Press    =      -415.2459 
-Volume   =     10717.5274 
-SHAKE stats (type/ave/delta) on step 386000
-  2 1.09008 9.48672e-07
-  4 0.945069 0
-  5 1.00007 7.4369e-06
-  6 109.47 0.000638701
----------------- Step   386000 ----- CPU =   1048.8721 (sec) ----------------
-TotEng   =     -3396.6582 KinEng   =       662.0665 Temp     =       305.6554 
-PotEng   =     -4058.7247 E_bond   =         0.5985 E_angle  =         7.2228 
-E_dihed  =         0.4633 E_impro  =         0.0000 E_vdwl   =       796.4731 
-E_coul   =     14597.4985 E_long   =    -19460.9809 Press    =       795.8012 
-Volume   =     10665.8854 
-SHAKE stats (type/ave/delta) on step 387000
-  2 1.09004 2.11221e-06
-  4 0.945031 0
-  5 1.00003 6.48732e-06
-  6 109.47 0.000512434
----------------- Step   387000 ----- CPU =   1051.5388 (sec) ----------------
-TotEng   =     -3362.9528 KinEng   =       666.7547 Temp     =       307.8198 
-PotEng   =     -4029.7075 E_bond   =         0.8760 E_angle  =         3.7303 
-E_dihed  =         1.0262 E_impro  =         0.0000 E_vdwl   =       754.0699 
-E_coul   =     14671.7883 E_long   =    -19461.1982 Press    =       103.4223 
-Volume   =     10730.3675 
-SHAKE stats (type/ave/delta) on step 388000
-  2 1.09002 8.76618e-07
-  4 0.945017 0
-  5 1.00002 3.90192e-06
-  6 109.47 0.000405256
----------------- Step   388000 ----- CPU =   1054.1748 (sec) ----------------
-TotEng   =     -3384.0895 KinEng   =       631.0467 Temp     =       291.3345 
-PotEng   =     -4015.1362 E_bond   =         1.1047 E_angle  =         6.7802 
-E_dihed  =         0.9865 E_impro  =         0.0000 E_vdwl   =       794.3548 
-E_coul   =     14641.7277 E_long   =    -19460.0900 Press    =       351.8763 
-Volume   =     10963.1140 
-SHAKE stats (type/ave/delta) on step 389000
-  2 1.09013 3.87097e-06
-  4 0.945111 0
-  5 1.00012 7.91888e-06
-  6 109.47 0.000629833
----------------- Step   389000 ----- CPU =   1056.8591 (sec) ----------------
-TotEng   =     -3362.3573 KinEng   =       670.0350 Temp     =       309.3342 
-PotEng   =     -4032.3924 E_bond   =         0.2203 E_angle  =         2.6360 
-E_dihed  =         0.9301 E_impro  =         0.0000 E_vdwl   =       796.6525 
-E_coul   =     14625.4994 E_long   =    -19458.3307 Press    =       624.9402 
-Volume   =     10869.5334 
-SHAKE stats (type/ave/delta) on step 390000
-  2 1.0899 2.73641e-07
-  4 0.944916 0
-  5 0.999912 3.74705e-06
-  6 109.47 0.000346959
----------------- Step   390000 ----- CPU =   1059.5962 (sec) ----------------
-TotEng   =     -3402.9172 KinEng   =       647.7452 Temp     =       299.0437 
-PotEng   =     -4050.6624 E_bond   =         0.2310 E_angle  =         5.7070 
-E_dihed  =         1.3889 E_impro  =         0.0000 E_vdwl   =       748.8665 
-E_coul   =     14651.8797 E_long   =    -19458.7354 Press    =      -592.7639 
-Volume   =     10936.9368 
-SHAKE stats (type/ave/delta) on step 391000
-  2 1.09009 2.83994e-06
-  4 0.945078 0
-  5 1.00008 7.02932e-06
-  6 109.47 0.000648133
----------------- Step   391000 ----- CPU =   1062.3482 (sec) ----------------
-TotEng   =     -3428.8963 KinEng   =       637.2429 Temp     =       294.1951 
-PotEng   =     -4066.1392 E_bond   =         0.9567 E_angle  =        10.9847 
-E_dihed  =         0.3936 E_impro  =         0.0000 E_vdwl   =       800.8501 
-E_coul   =     14581.9769 E_long   =    -19461.3011 Press    =       476.5676 
-Volume   =     10867.7017 
-SHAKE stats (type/ave/delta) on step 392000
-  2 1.08997 1.55454e-06
-  4 0.944976 0
-  5 0.999976 3.6703e-06
-  6 109.47 0.000374294
----------------- Step   392000 ----- CPU =   1065.0321 (sec) ----------------
-TotEng   =     -3377.1154 KinEng   =       655.2900 Temp     =       302.5269 
-PotEng   =     -4032.4054 E_bond   =         1.7029 E_angle  =         5.3765 
-E_dihed  =         0.3152 E_impro  =         0.0000 E_vdwl   =       775.2355 
-E_coul   =     14646.3785 E_long   =    -19461.4139 Press    =        39.0223 
-Volume   =     10913.4675 
-SHAKE stats (type/ave/delta) on step 393000
-  2 1.09011 7.40786e-07
-  4 0.945096 0
-  5 1.0001 5.20537e-06
-  6 109.47 0.000465373
----------------- Step   393000 ----- CPU =   1067.8039 (sec) ----------------
-TotEng   =     -3358.7712 KinEng   =       635.8920 Temp     =       293.5714 
-PotEng   =     -3994.6632 E_bond   =         1.5201 E_angle  =         4.6910 
-E_dihed  =         0.5711 E_impro  =         0.0000 E_vdwl   =       779.3491 
-E_coul   =     14676.5807 E_long   =    -19457.3751 Press    =       342.5736 
-Volume   =     11146.9534 
-SHAKE stats (type/ave/delta) on step 394000
-  2 1.09004 6.32115e-06
-  4 0.945035 0
-  5 1.00004 7.22076e-06
-  6 109.47 0.000775351
----------------- Step   394000 ----- CPU =   1070.5550 (sec) ----------------
-TotEng   =     -3429.1750 KinEng   =       649.1682 Temp     =       299.7007 
-PotEng   =     -4078.3433 E_bond   =         0.3161 E_angle  =         4.6339 
-E_dihed  =         0.1315 E_impro  =         0.0000 E_vdwl   =       808.1884 
-E_coul   =     14567.6979 E_long   =    -19459.3111 Press    =       186.4112 
-Volume   =     11031.2754 
-SHAKE stats (type/ave/delta) on step 395000
-  2 1.08997 2.28565e-06
-  4 0.944976 0
-  5 0.999974 6.93838e-06
-  6 109.47 0.000578049
----------------- Step   395000 ----- CPU =   1073.2961 (sec) ----------------
-TotEng   =     -3291.8963 KinEng   =       664.6987 Temp     =       306.8706 
-PotEng   =     -3956.5951 E_bond   =         0.5199 E_angle  =         6.3359 
-E_dihed  =         1.4793 E_impro  =         0.0000 E_vdwl   =       771.5608 
-E_coul   =     14719.7121 E_long   =    -19456.2030 Press    =       450.5856 
-Volume   =     11095.2181 
-SHAKE stats (type/ave/delta) on step 396000
-  2 1.09012 4.04309e-06
-  4 0.945104 0
-  5 1.00011 1.42169e-05
-  6 109.47 0.00104096
----------------- Step   396000 ----- CPU =   1076.0487 (sec) ----------------
-TotEng   =     -3399.3454 KinEng   =       630.2841 Temp     =       290.9825 
-PotEng   =     -4029.6295 E_bond   =         1.7920 E_angle  =         3.7241 
-E_dihed  =         0.6917 E_impro  =         0.0000 E_vdwl   =       766.3331 
-E_coul   =     14658.0205 E_long   =    -19460.1910 Press    =        69.3557 
-Volume   =     11049.1607 
-SHAKE stats (type/ave/delta) on step 397000
-  2 1.08997 4.2805e-06
-  4 0.944972 0
-  5 0.99997 1.10277e-05
-  6 109.47 0.00107137
----------------- Step   397000 ----- CPU =   1078.6930 (sec) ----------------
-TotEng   =     -3353.5410 KinEng   =       653.9818 Temp     =       301.9230 
-PotEng   =     -4007.5228 E_bond   =         0.4617 E_angle  =         5.1694 
-E_dihed  =         0.5122 E_impro  =         0.0000 E_vdwl   =       738.3011 
-E_coul   =     14702.7693 E_long   =    -19454.7365 Press    =      -677.0815 
-Volume   =     11126.5118 
-SHAKE stats (type/ave/delta) on step 398000
-  2 1.09006 3.09703e-07
-  4 0.945051 0
-  5 1.00005 4.60507e-06
-  6 109.47 0.000428017
----------------- Step   398000 ----- CPU =   1081.3813 (sec) ----------------
-TotEng   =     -3408.2025 KinEng   =       637.7904 Temp     =       294.4479 
-PotEng   =     -4045.9929 E_bond   =         0.3944 E_angle  =         4.7186 
-E_dihed  =         0.2104 E_impro  =         0.0000 E_vdwl   =       767.3423 
-E_coul   =     14640.1409 E_long   =    -19458.7995 Press    =      -317.2515 
-Volume   =     10980.3878 
-SHAKE stats (type/ave/delta) on step 399000
-  2 1.08997 3.18875e-06
-  4 0.944973 1.44329e-15
-  5 0.999972 1.15364e-05
-  6 109.47 0.000800911
----------------- Step   399000 ----- CPU =   1084.0652 (sec) ----------------
-TotEng   =     -3409.7969 KinEng   =       663.3407 Temp     =       306.2437 
-PotEng   =     -4073.1376 E_bond   =         0.8821 E_angle  =         5.1955 
-E_dihed  =         0.9556 E_impro  =         0.0000 E_vdwl   =       792.6708 
-E_coul   =     14586.0640 E_long   =    -19458.9055 Press    =        23.5345 
-Volume   =     10888.8666 
-SHAKE stats (type/ave/delta) on step 400000
-  2 1.09003 3.96262e-07
-  4 0.945024 0
-  5 1.00003 4.01749e-06
-  6 109.47 0.000462641
----------------- Step   400000 ----- CPU =   1086.6418 (sec) ----------------
-TotEng   =     -3386.4765 KinEng   =       663.1678 Temp     =       306.1639 
-PotEng   =     -4049.6443 E_bond   =         0.3180 E_angle  =         4.0703 
-E_dihed  =         0.8474 E_impro  =         0.0000 E_vdwl   =       789.0827 
-E_coul   =     14613.3357 E_long   =    -19457.2984 Press    =      -204.7675 
-Volume   =     11188.8484 
-SHAKE stats (type/ave/delta) on step 401000
-  2 1.08999 6.65662e-07
-  4 0.944988 0
-  5 0.999989 4.68013e-06
-  6 109.47 0.000451386
----------------- Step   401000 ----- CPU =   1089.2502 (sec) ----------------
-TotEng   =     -3411.5984 KinEng   =       650.9343 Temp     =       300.5160 
-PotEng   =     -4062.5327 E_bond   =         0.3558 E_angle  =         3.7416 
-E_dihed  =         0.4767 E_impro  =         0.0000 E_vdwl   =       867.0204 
-E_coul   =     14524.0751 E_long   =    -19458.2023 Press    =      1454.2794 
-Volume   =     10980.5364 
-SHAKE stats (type/ave/delta) on step 402000
-  2 1.0899 6.11727e-07
-  4 0.944917 0
-  5 0.999913 4.56067e-06
-  6 109.47 0.000394276
----------------- Step   402000 ----- CPU =   1092.0698 (sec) ----------------
-TotEng   =     -3365.1367 KinEng   =       647.4896 Temp     =       298.9257 
-PotEng   =     -4012.6263 E_bond   =         0.6777 E_angle  =         4.5882 
-E_dihed  =         0.1242 E_impro  =         0.0000 E_vdwl   =       791.5296 
-E_coul   =     14648.3188 E_long   =    -19457.8647 Press    =       624.4851 
-Volume   =     10780.9556 
-SHAKE stats (type/ave/delta) on step 403000
-  2 1.08994 1.47382e-06
-  4 0.944945 0
-  5 0.999944 6.86875e-06
-  6 109.47 0.000740697
----------------- Step   403000 ----- CPU =   1094.7553 (sec) ----------------
-TotEng   =     -3401.2591 KinEng   =       639.2374 Temp     =       295.1159 
-PotEng   =     -4040.4965 E_bond   =         0.4185 E_angle  =         5.0699 
-E_dihed  =         0.6322 E_impro  =         0.0000 E_vdwl   =       751.6828 
-E_coul   =     14661.3032 E_long   =    -19459.6032 Press    =      -540.9287 
-Volume   =     10955.6094 
-SHAKE stats (type/ave/delta) on step 404000
-  2 1.09002 6.32069e-07
-  4 0.945016 0
-  5 1.00002 6.31584e-06
-  6 109.47 0.000550777
----------------- Step   404000 ----- CPU =   1097.4292 (sec) ----------------
-TotEng   =     -3363.7142 KinEng   =       659.5637 Temp     =       304.4999 
-PotEng   =     -4023.2778 E_bond   =         0.0442 E_angle  =         3.8407 
-E_dihed  =         0.4261 E_impro  =         0.0000 E_vdwl   =       766.2439 
-E_coul   =     14663.5670 E_long   =    -19457.3998 Press    =        -9.3863 
-Volume   =     10992.4457 
-SHAKE stats (type/ave/delta) on step 405000
-  2 1.09009 3.04236e-07
-  4 0.945079 0
-  5 1.00008 3.77345e-06
-  6 109.47 0.000359307
----------------- Step   405000 ----- CPU =   1100.0572 (sec) ----------------
-TotEng   =     -3403.2517 KinEng   =       635.3275 Temp     =       293.3108 
-PotEng   =     -4038.5792 E_bond   =         1.4154 E_angle  =         3.7594 
-E_dihed  =         0.1595 E_impro  =         0.0000 E_vdwl   =       764.8157 
-E_coul   =     14648.9440 E_long   =    -19457.6732 Press    =      -442.5040 
-Volume   =     11033.3848 
-SHAKE stats (type/ave/delta) on step 406000
-  2 1.09005 1.7731e-06
-  4 0.945041 0
-  5 1.00004 4.40919e-06
-  6 109.47 0.000599236
----------------- Step   406000 ----- CPU =   1102.6852 (sec) ----------------
-TotEng   =     -3383.6161 KinEng   =       649.9418 Temp     =       300.0578 
-PotEng   =     -4033.5579 E_bond   =         0.4743 E_angle  =         3.6868 
-E_dihed  =         0.4624 E_impro  =         0.0000 E_vdwl   =       817.9267 
-E_coul   =     14602.7139 E_long   =    -19458.8221 Press    =      1081.9330 
-Volume   =     10815.2195 
-SHAKE stats (type/ave/delta) on step 407000
-  2 1.09008 1.01657e-08
-  4 0.945065 0
-  5 1.00007 3.76444e-06
-  6 109.47 0.000372816
----------------- Step   407000 ----- CPU =   1105.3764 (sec) ----------------
-TotEng   =     -3413.2125 KinEng   =       655.8914 Temp     =       302.8045 
-PotEng   =     -4069.1039 E_bond   =         0.4518 E_angle  =         2.9189 
-E_dihed  =         0.1990 E_impro  =         0.0000 E_vdwl   =       783.3186 
-E_coul   =     14602.3829 E_long   =    -19458.3750 Press    =       348.2437 
-Volume   =     10866.4416 
-SHAKE stats (type/ave/delta) on step 408000
-  2 1.09008 4.57226e-08
-  4 0.945067 0
-  5 1.00007 3.95424e-06
-  6 109.47 0.000369218
----------------- Step   408000 ----- CPU =   1107.9937 (sec) ----------------
-TotEng   =     -3419.0252 KinEng   =       617.6376 Temp     =       285.1440 
-PotEng   =     -4036.6629 E_bond   =         0.1338 E_angle  =         5.6320 
-E_dihed  =         0.9862 E_impro  =         0.0000 E_vdwl   =       727.4111 
-E_coul   =     14688.5222 E_long   =    -19459.3482 Press    =     -1443.4192 
-Volume   =     11245.2527 
-SHAKE stats (type/ave/delta) on step 409000
-  2 1.09011 1.13241e-06
-  4 0.945094 0
-  5 1.0001 6.20234e-06
-  6 109.47 0.000603942
----------------- Step   409000 ----- CPU =   1110.6242 (sec) ----------------
-TotEng   =     -3396.2407 KinEng   =       627.3505 Temp     =       289.6281 
-PotEng   =     -4023.5912 E_bond   =         0.1506 E_angle  =         4.5930 
-E_dihed  =         1.5274 E_impro  =         0.0000 E_vdwl   =       723.8981 
-E_coul   =     14708.1429 E_long   =    -19461.9031 Press    =     -1248.6783 
-Volume   =     11244.2678 
-SHAKE stats (type/ave/delta) on step 410000
-  2 1.09005 2.74878e-07
-  4 0.945044 1.55431e-15
-  5 1.00005 4.09312e-06
-  6 109.47 0.00042162
----------------- Step   410000 ----- CPU =   1113.2526 (sec) ----------------
-TotEng   =     -3338.1463 KinEng   =       667.6865 Temp     =       308.2500 
-PotEng   =     -4005.8328 E_bond   =         0.5701 E_angle  =         5.8969 
-E_dihed  =         1.4542 E_impro  =         0.0000 E_vdwl   =       753.5213 
-E_coul   =     14692.1362 E_long   =    -19459.4116 Press    =       446.1777 
-Volume   =     10726.8920 
-SHAKE stats (type/ave/delta) on step 411000
-  2 1.09006 3.1532e-06
-  4 0.945054 0
-  5 1.00006 8.26356e-06
-  6 109.47 0.000614803
----------------- Step   411000 ----- CPU =   1115.9058 (sec) ----------------
-TotEng   =     -3347.4607 KinEng   =       617.1957 Temp     =       284.9400 
-PotEng   =     -3964.6564 E_bond   =         1.3773 E_angle  =         6.6315 
-E_dihed  =         0.5039 E_impro  =         0.0000 E_vdwl   =       767.5996 
-E_coul   =     14716.2154 E_long   =    -19456.9840 Press    =       768.8275 
-Volume   =     10885.1250 
-SHAKE stats (type/ave/delta) on step 412000
-  2 1.08996 7.0283e-06
-  4 0.944972 0
-  5 0.999968 1.47897e-05
-  6 109.47 0.00101222
----------------- Step   412000 ----- CPU =   1118.5552 (sec) ----------------
-TotEng   =     -3358.0157 KinEng   =       659.6362 Temp     =       304.5334 
-PotEng   =     -4017.6519 E_bond   =         0.8774 E_angle  =         9.1682 
-E_dihed  =         0.3545 E_impro  =         0.0000 E_vdwl   =       754.6942 
-E_coul   =     14675.8318 E_long   =    -19458.5781 Press    =      -311.1462 
-Volume   =     10999.4064 
-SHAKE stats (type/ave/delta) on step 413000
-  2 1.08993 1.96395e-06
-  4 0.944938 0
-  5 0.999939 6.87463e-06
-  6 109.47 0.000754879
----------------- Step   413000 ----- CPU =   1121.4588 (sec) ----------------
-TotEng   =     -3434.1085 KinEng   =       654.2670 Temp     =       302.0546 
-PotEng   =     -4088.3755 E_bond   =         0.1557 E_angle  =         1.9165 
-E_dihed  =         1.6546 E_impro  =         0.0000 E_vdwl   =       762.4224 
-E_coul   =     14606.8211 E_long   =    -19461.3457 Press    =      -326.5846 
-Volume   =     10892.2093 
-SHAKE stats (type/ave/delta) on step 414000
-  2 1.09012 2.13626e-07
-  4 0.945104 0
-  5 1.00011 3.92204e-06
-  6 109.47 0.000394333
----------------- Step   414000 ----- CPU =   1124.2456 (sec) ----------------
-TotEng   =     -3412.7716 KinEng   =       670.7685 Temp     =       309.6728 
-PotEng   =     -4083.5400 E_bond   =         0.1406 E_angle  =         5.4945 
-E_dihed  =         0.7024 E_impro  =         0.0000 E_vdwl   =       768.8777 
-E_coul   =     14598.5111 E_long   =    -19457.2664 Press    =      -384.3654 
-Volume   =     10882.2471 
-SHAKE stats (type/ave/delta) on step 415000
-  2 1.08999 2.35123e-07
-  4 0.944995 0
-  5 0.999995 4.14209e-06
-  6 109.47 0.000377726
----------------- Step   415000 ----- CPU =   1127.0083 (sec) ----------------
-TotEng   =     -3357.8094 KinEng   =       684.2102 Temp     =       315.8784 
-PotEng   =     -4042.0195 E_bond   =         0.0922 E_angle  =         8.4607 
-E_dihed  =         0.9494 E_impro  =         0.0000 E_vdwl   =       753.1601 
-E_coul   =     14652.6815 E_long   =    -19457.3635 Press    =      -773.1809 
-Volume   =     11318.6144 
-SHAKE stats (type/ave/delta) on step 416000
-  2 1.09006 1.95921e-07
-  4 0.945053 0
-  5 1.00006 4.22833e-06
-  6 109.47 0.000400053
----------------- Step   416000 ----- CPU =   1129.7663 (sec) ----------------
-TotEng   =     -3346.6121 KinEng   =       661.6817 Temp     =       305.4777 
-PotEng   =     -4008.2938 E_bond   =         0.0745 E_angle  =         8.2730 
-E_dihed  =         0.9406 E_impro  =         0.0000 E_vdwl   =       759.5602 
-E_coul   =     14683.0969 E_long   =    -19460.2390 Press    =      -315.8560 
-Volume   =     11019.2115 
-SHAKE stats (type/ave/delta) on step 417000
-  2 1.09004 7.98e-07
-  4 0.945038 0
-  5 1.00004 5.31259e-06
-  6 109.47 0.000495063
----------------- Step   417000 ----- CPU =   1132.5517 (sec) ----------------
-TotEng   =     -3349.7992 KinEng   =       647.2841 Temp     =       298.8308 
-PotEng   =     -3997.0833 E_bond   =         0.3352 E_angle  =         4.7582 
-E_dihed  =         0.9635 E_impro  =         0.0000 E_vdwl   =       753.9050 
-E_coul   =     14699.7212 E_long   =    -19456.7663 Press    =      -155.5025 
-Volume   =     10923.1130 
-SHAKE stats (type/ave/delta) on step 418000
-  2 1.0899 3.8179e-06
-  4 0.944909 0
-  5 0.999905 6.95091e-06
-  6 109.47 0.000666797
----------------- Step   418000 ----- CPU =   1135.3270 (sec) ----------------
-TotEng   =     -3358.7201 KinEng   =       687.5910 Temp     =       317.4392 
-PotEng   =     -4046.3111 E_bond   =         0.5418 E_angle  =         3.3756 
-E_dihed  =         1.0006 E_impro  =         0.0000 E_vdwl   =       770.7116 
-E_coul   =     14636.5600 E_long   =    -19458.5006 Press    =      -122.4488 
-Volume   =     11004.8363 
-SHAKE stats (type/ave/delta) on step 419000
-  2 1.08997 3.83501e-07
-  4 0.944978 0
-  5 0.999977 3.60045e-06
-  6 109.47 0.000347866
----------------- Step   419000 ----- CPU =   1138.1282 (sec) ----------------
-TotEng   =     -3394.6608 KinEng   =       635.7885 Temp     =       293.5237 
-PotEng   =     -4030.4493 E_bond   =         0.4858 E_angle  =         2.5102 
-E_dihed  =         0.2930 E_impro  =         0.0000 E_vdwl   =       729.6375 
-E_coul   =     14694.4116 E_long   =    -19457.7874 Press    =      -667.6348 
-Volume   =     10907.8248 
-SHAKE stats (type/ave/delta) on step 420000
-  2 1.08995 9.70391e-07
-  4 0.944955 0
-  5 0.999953 3.79536e-06
-  6 109.47 0.000395728
----------------- Step   420000 ----- CPU =   1140.9746 (sec) ----------------
-TotEng   =     -3409.4399 KinEng   =       632.5371 Temp     =       292.0226 
-PotEng   =     -4041.9771 E_bond   =         0.2162 E_angle  =         5.3683 
-E_dihed  =         0.6659 E_impro  =         0.0000 E_vdwl   =       752.3713 
-E_coul   =     14656.4590 E_long   =    -19457.0577 Press    =      -417.4324 
-Volume   =     10940.6840 
-SHAKE stats (type/ave/delta) on step 421000
-  2 1.08989 9.16843e-07
-  4 0.944902 0
-  5 0.999897 5.68113e-06
-  6 109.47 0.00051764
----------------- Step   421000 ----- CPU =   1143.8261 (sec) ----------------
-TotEng   =     -3368.2470 KinEng   =       635.5205 Temp     =       293.3999 
-PotEng   =     -4003.7674 E_bond   =         1.8027 E_angle  =         6.6889 
-E_dihed  =         0.9689 E_impro  =         0.0000 E_vdwl   =       773.0844 
-E_coul   =     14672.2452 E_long   =    -19458.5575 Press    =        36.9390 
-Volume   =     11016.6261 
-SHAKE stats (type/ave/delta) on step 422000
-  2 1.09007 1.87967e-06
-  4 0.945058 0
-  5 1.00006 5.63699e-06
-  6 109.47 0.000547836
----------------- Step   422000 ----- CPU =   1146.6190 (sec) ----------------
-TotEng   =     -3426.7759 KinEng   =       643.0945 Temp     =       296.8966 
-PotEng   =     -4069.8704 E_bond   =         0.6819 E_angle  =         4.4639 
-E_dihed  =         0.3602 E_impro  =         0.0000 E_vdwl   =       801.4092 
-E_coul   =     14583.2129 E_long   =    -19459.9984 Press    =       290.2475 
-Volume   =     10875.2260 
-SHAKE stats (type/ave/delta) on step 423000
-  2 1.09003 5.68879e-07
-  4 0.945026 0
-  5 1.00003 4.59781e-06
-  6 109.47 0.00038672
----------------- Step   423000 ----- CPU =   1149.3512 (sec) ----------------
-TotEng   =     -3337.7637 KinEng   =       658.7169 Temp     =       304.1090 
-PotEng   =     -3996.4806 E_bond   =         0.0124 E_angle  =         3.5720 
-E_dihed  =         0.3731 E_impro  =         0.0000 E_vdwl   =       786.7212 
-E_coul   =     14670.9302 E_long   =    -19458.0895 Press    =      1409.6223 
-Volume   =     10557.7105 
-SHAKE stats (type/ave/delta) on step 424000
-  2 1.09002 8.98396e-07
-  4 0.945016 0
-  5 1.00002 4.17903e-06
-  6 109.47 0.000352218
----------------- Step   424000 ----- CPU =   1152.1371 (sec) ----------------
-TotEng   =     -3346.1548 KinEng   =       659.0755 Temp     =       304.2746 
-PotEng   =     -4005.2303 E_bond   =         0.3083 E_angle  =         8.1901 
-E_dihed  =         0.2654 E_impro  =         0.0000 E_vdwl   =       697.8789 
-E_coul   =     14746.5595 E_long   =    -19458.4326 Press    =      -909.9834 
-Volume   =     10713.2172 
-SHAKE stats (type/ave/delta) on step 425000
-  2 1.09011 2.01757e-06
-  4 0.945096 0
-  5 1.0001 7.4121e-06
-  6 109.47 0.000536225
----------------- Step   425000 ----- CPU =   1154.7223 (sec) ----------------
-TotEng   =     -3362.7479 KinEng   =       663.1007 Temp     =       306.1328 
-PotEng   =     -4025.8486 E_bond   =         0.5431 E_angle  =         5.1892 
-E_dihed  =         0.6941 E_impro  =         0.0000 E_vdwl   =       799.3012 
-E_coul   =     14628.5048 E_long   =    -19460.0810 Press    =       970.4581 
-Volume   =     10744.2655 
-SHAKE stats (type/ave/delta) on step 426000
-  2 1.09002 1.30037e-06
-  4 0.945015 0
-  5 1.00002 4.697e-06
-  6 109.47 0.000504904
----------------- Step   426000 ----- CPU =   1157.3760 (sec) ----------------
-TotEng   =     -3369.7765 KinEng   =       640.4485 Temp     =       295.6751 
-PotEng   =     -4010.2250 E_bond   =         0.7308 E_angle  =         2.8217 
-E_dihed  =         1.3827 E_impro  =         0.0000 E_vdwl   =       755.6706 
-E_coul   =     14687.2377 E_long   =    -19458.0685 Press    =        -5.3070 
-Volume   =     10835.8989 
-SHAKE stats (type/ave/delta) on step 427000
-  2 1.08997 3.32e-06
-  4 0.944981 0
-  5 0.999977 1.32413e-05
-  6 109.47 0.000710895
----------------- Step   427000 ----- CPU =   1160.1278 (sec) ----------------
-TotEng   =     -3402.5297 KinEng   =       654.8192 Temp     =       302.3095 
-PotEng   =     -4057.3489 E_bond   =         0.3584 E_angle  =         5.1313 
-E_dihed  =         0.2814 E_impro  =         0.0000 E_vdwl   =       745.0826 
-E_coul   =     14649.9261 E_long   =    -19458.1286 Press    =      -543.2477 
-Volume   =     11081.4530 
-SHAKE stats (type/ave/delta) on step 428000
-  2 1.09005 2.19344e-06
-  4 0.945043 0
-  5 1.00005 3.72689e-06
-  6 109.47 0.000421869
----------------- Step   428000 ----- CPU =   1162.7488 (sec) ----------------
-TotEng   =     -3379.7260 KinEng   =       646.5081 Temp     =       298.4726 
-PotEng   =     -4026.2341 E_bond   =         2.0723 E_angle  =         5.0026 
-E_dihed  =         0.6770 E_impro  =         0.0000 E_vdwl   =       784.1064 
-E_coul   =     14643.5401 E_long   =    -19461.6326 Press    =        31.2548 
-Volume   =     11086.0849 
-SHAKE stats (type/ave/delta) on step 429000
-  2 1.08999 1.00115e-06
-  4 0.944993 0
-  5 0.999994 4.51792e-06
-  6 109.47 0.000449182
----------------- Step   429000 ----- CPU =   1165.2680 (sec) ----------------
-TotEng   =     -3347.3037 KinEng   =       689.7331 Temp     =       318.4282 
-PotEng   =     -4037.0368 E_bond   =         0.1234 E_angle  =         3.8176 
-E_dihed  =         1.2110 E_impro  =         0.0000 E_vdwl   =       792.3384 
-E_coul   =     14623.9150 E_long   =    -19458.4422 Press    =       760.0805 
-Volume   =     10855.3384 
-SHAKE stats (type/ave/delta) on step 430000
-  2 1.09007 2.22526e-06
-  4 0.94506 1.44329e-15
-  5 1.00006 5.71232e-06
-  6 109.47 0.000472323
----------------- Step   430000 ----- CPU =   1167.8347 (sec) ----------------
-TotEng   =     -3429.7990 KinEng   =       653.1941 Temp     =       301.5593 
-PotEng   =     -4082.9931 E_bond   =         0.5855 E_angle  =         3.0434 
-E_dihed  =         0.6418 E_impro  =         0.0000 E_vdwl   =       819.7652 
-E_coul   =     14551.1632 E_long   =    -19458.1922 Press    =      1251.4494 
-Volume   =     10685.1289 
-SHAKE stats (type/ave/delta) on step 431000
-  2 1.09008 4.58636e-07
-  4 0.945067 0
-  5 1.00007 5.55172e-06
-  6 109.47 0.000398438
----------------- Step   431000 ----- CPU =   1170.5716 (sec) ----------------
-TotEng   =     -3407.4942 KinEng   =       636.6666 Temp     =       293.9291 
-PotEng   =     -4044.1607 E_bond   =         0.2337 E_angle  =         3.4206 
-E_dihed  =         1.4497 E_impro  =         0.0000 E_vdwl   =       742.9550 
-E_coul   =     14666.6654 E_long   =    -19458.8851 Press    =      -489.1202 
-Volume   =     10811.8701 
-SHAKE stats (type/ave/delta) on step 432000
-  2 1.08998 1.54172e-06
-  4 0.944984 0
-  5 0.999984 5.71877e-06
-  6 109.47 0.000440987
----------------- Step   432000 ----- CPU =   1173.4963 (sec) ----------------
-TotEng   =     -3462.2685 KinEng   =       652.7596 Temp     =       301.3587 
-PotEng   =     -4115.0282 E_bond   =         0.2753 E_angle  =         5.3179 
-E_dihed  =         0.4216 E_impro  =         0.0000 E_vdwl   =       812.7212 
-E_coul   =     14526.5083 E_long   =    -19460.2725 Press    =       -13.3747 
-Volume   =     10873.2488 
-SHAKE stats (type/ave/delta) on step 433000
-  2 1.09006 7.67791e-06
-  4 0.94505 0
-  5 1.00005 1.3114e-05
-  6 109.47 0.00105674
----------------- Step   433000 ----- CPU =   1176.3721 (sec) ----------------
-TotEng   =     -3367.6504 KinEng   =       650.4053 Temp     =       300.2718 
-PotEng   =     -4018.0557 E_bond   =         0.6557 E_angle  =         4.2830 
-E_dihed  =         1.2185 E_impro  =         0.0000 E_vdwl   =       746.0900 
-E_coul   =     14689.3014 E_long   =    -19459.6043 Press    =      -333.7766 
-Volume   =     11001.1692 
-SHAKE stats (type/ave/delta) on step 434000
-  2 1.09003 1.35175e-07
-  4 0.945024 0
-  5 1.00003 4.08948e-06
-  6 109.47 0.000369835
----------------- Step   434000 ----- CPU =   1179.1742 (sec) ----------------
-TotEng   =     -3384.4933 KinEng   =       662.6811 Temp     =       305.9391 
-PotEng   =     -4047.1744 E_bond   =         0.2795 E_angle  =         5.3325 
-E_dihed  =         1.8358 E_impro  =         0.0000 E_vdwl   =       735.1222 
-E_coul   =     14672.5063 E_long   =    -19462.2508 Press    =      -775.3986 
-Volume   =     10999.0288 
-SHAKE stats (type/ave/delta) on step 435000
-  2 1.08996 5.22698e-07
-  4 0.944965 0
-  5 0.999963 3.51602e-06
-  6 109.47 0.000396736
----------------- Step   435000 ----- CPU =   1181.9649 (sec) ----------------
-TotEng   =     -3410.0235 KinEng   =       635.5645 Temp     =       293.4203 
-PotEng   =     -4045.5880 E_bond   =         1.7883 E_angle  =         2.6592 
-E_dihed  =         2.7509 E_impro  =         0.0000 E_vdwl   =       759.3429 
-E_coul   =     14645.4234 E_long   =    -19457.5528 Press    =      -260.5230 
-Volume   =     10905.0237 
-SHAKE stats (type/ave/delta) on step 436000
-  2 1.09002 1.63665e-06
-  4 0.945014 0
-  5 1.00002 7.18971e-06
-  6 109.47 0.000649989
----------------- Step   436000 ----- CPU =   1185.2927 (sec) ----------------
-TotEng   =     -3383.0342 KinEng   =       666.6192 Temp     =       307.7572 
-PotEng   =     -4049.6534 E_bond   =         0.9445 E_angle  =         4.4432 
-E_dihed  =         0.5544 E_impro  =         0.0000 E_vdwl   =       776.4047 
-E_coul   =     14628.2223 E_long   =    -19460.2224 Press    =      -144.8310 
-Volume   =     11013.6671 
-SHAKE stats (type/ave/delta) on step 437000
-  2 1.08995 2.74811e-06
-  4 0.944954 0
-  5 0.999952 7.32318e-06
-  6 109.47 0.000597924
----------------- Step   437000 ----- CPU =   1188.0084 (sec) ----------------
-TotEng   =     -3294.2612 KinEng   =       666.1091 Temp     =       307.5217 
-PotEng   =     -3960.3703 E_bond   =         0.1402 E_angle  =         4.9751 
-E_dihed  =         2.0260 E_impro  =         0.0000 E_vdwl   =       730.1162 
-E_coul   =     14759.2709 E_long   =    -19456.8987 Press    =      -191.7882 
-Volume   =     11036.9744 
-SHAKE stats (type/ave/delta) on step 438000
-  2 1.08995 7.15719e-07
-  4 0.944954 0
-  5 0.999953 5.30154e-06
-  6 109.47 0.000455377
----------------- Step   438000 ----- CPU =   1190.8613 (sec) ----------------
-TotEng   =     -3327.3318 KinEng   =       669.4435 Temp     =       309.0611 
-PotEng   =     -3996.7753 E_bond   =         0.4829 E_angle  =         2.1460 
-E_dihed  =         0.6303 E_impro  =         0.0000 E_vdwl   =       741.2882 
-E_coul   =     14716.1061 E_long   =    -19457.4289 Press    =      -537.6350 
-Volume   =     11231.1710 
-SHAKE stats (type/ave/delta) on step 439000
-  2 1.08989 3.20333e-06
-  4 0.944906 0
-  5 0.999901 1.06276e-05
-  6 109.47 0.000744584
----------------- Step   439000 ----- CPU =   1193.6254 (sec) ----------------
-TotEng   =     -3435.1601 KinEng   =       626.7005 Temp     =       289.3280 
-PotEng   =     -4061.8606 E_bond   =         0.4492 E_angle  =         2.9259 
-E_dihed  =         0.1034 E_impro  =         0.0000 E_vdwl   =       811.9487 
-E_coul   =     14582.3744 E_long   =    -19459.6621 Press    =       562.9680 
-Volume   =     10965.9692 
-SHAKE stats (type/ave/delta) on step 440000
-  2 1.08987 1.38776e-06
-  4 0.944888 0
-  5 0.999882 6.94175e-06
-  6 109.47 0.000665238
----------------- Step   440000 ----- CPU =   1196.3125 (sec) ----------------
-TotEng   =     -3364.6929 KinEng   =       653.4037 Temp     =       301.6561 
-PotEng   =     -4018.0966 E_bond   =         0.4125 E_angle  =         1.9423 
-E_dihed  =         0.2938 E_impro  =         0.0000 E_vdwl   =       725.5070 
-E_coul   =     14714.8929 E_long   =    -19461.1450 Press    =      -761.9617 
-Volume   =     10966.3408 
-SHAKE stats (type/ave/delta) on step 441000
-  2 1.08991 4.96811e-08
-  4 0.944921 0
-  5 0.999918 4.14525e-06
-  6 109.47 0.00036723
----------------- Step   441000 ----- CPU =   1198.9282 (sec) ----------------
-TotEng   =     -3383.0814 KinEng   =       660.3351 Temp     =       304.8561 
-PotEng   =     -4043.4164 E_bond   =         0.0008 E_angle  =         3.3211 
-E_dihed  =         0.8650 E_impro  =         0.0000 E_vdwl   =       801.0714 
-E_coul   =     14610.2101 E_long   =    -19458.8848 Press    =       631.4095 
-Volume   =     10951.7769 
-SHAKE stats (type/ave/delta) on step 442000
-  2 1.08998 3.84753e-07
-  4 0.944983 0
-  5 0.999983 3.74263e-06
-  6 109.47 0.00034108
----------------- Step   442000 ----- CPU =   1201.6213 (sec) ----------------
-TotEng   =     -3359.8665 KinEng   =       660.0445 Temp     =       304.7219 
-PotEng   =     -4019.9111 E_bond   =         0.6170 E_angle  =         3.8743 
-E_dihed  =         0.4275 E_impro  =         0.0000 E_vdwl   =       747.1068 
-E_coul   =     14686.8204 E_long   =    -19458.7570 Press    =      -684.0001 
-Volume   =     11109.7803 
-SHAKE stats (type/ave/delta) on step 443000
-  2 1.08999 2.01454e-06
-  4 0.944993 0
-  5 0.999993 9.80418e-06
-  6 109.47 0.000896054
----------------- Step   443000 ----- CPU =   1204.2062 (sec) ----------------
-TotEng   =     -3408.2223 KinEng   =       643.4471 Temp     =       297.0594 
-PotEng   =     -4051.6694 E_bond   =         1.5996 E_angle  =         4.0234 
-E_dihed  =         0.6121 E_impro  =         0.0000 E_vdwl   =       799.5321 
-E_coul   =     14602.0788 E_long   =    -19459.5154 Press    =       533.4707 
-Volume   =     10931.9411 
-SHAKE stats (type/ave/delta) on step 444000
-  2 1.09004 1.06358e-07
-  4 0.945033 0
-  5 1.00004 3.78231e-06
-  6 109.47 0.00033963
----------------- Step   444000 ----- CPU =   1206.8596 (sec) ----------------
-TotEng   =     -3418.7043 KinEng   =       632.2371 Temp     =       291.8841 
-PotEng   =     -4050.9414 E_bond   =         0.0877 E_angle  =         3.2631 
-E_dihed  =         0.9191 E_impro  =         0.0000 E_vdwl   =       796.9118 
-E_coul   =     14608.2839 E_long   =    -19460.4071 Press    =       382.6701 
-Volume   =     10959.4594 
-SHAKE stats (type/ave/delta) on step 445000
-  2 1.08994 4.89421e-07
-  4 0.944948 1.66533e-15
-  5 0.999946 3.60527e-06
-  6 109.47 0.000364557
----------------- Step   445000 ----- CPU =   1209.5601 (sec) ----------------
-TotEng   =     -3352.7209 KinEng   =       650.2416 Temp     =       300.1962 
-PotEng   =     -4002.9625 E_bond   =         0.0892 E_angle  =         2.5222 
-E_dihed  =         0.5126 E_impro  =         0.0000 E_vdwl   =       759.1185 
-E_coul   =     14693.3211 E_long   =    -19458.5262 Press    =       106.1140 
-Volume   =     10943.4026 
-SHAKE stats (type/ave/delta) on step 446000
-  2 1.08989 2.48053e-06
-  4 0.944905 7.77156e-16
-  5 0.999902 1.07776e-05
-  6 109.47 0.000705305
----------------- Step   446000 ----- CPU =   1212.1395 (sec) ----------------
-TotEng   =     -3357.0404 KinEng   =       661.9981 Temp     =       305.6238 
-PotEng   =     -4019.0384 E_bond   =         0.0046 E_angle  =         2.6171 
-E_dihed  =         0.1944 E_impro  =         0.0000 E_vdwl   =       775.1609 
-E_coul   =     14661.8668 E_long   =    -19458.8822 Press    =       601.7381 
-Volume   =     10834.4311 
-SHAKE stats (type/ave/delta) on step 447000
-  2 1.09003 2.52669e-06
-  4 0.945024 0
-  5 1.00003 9.75669e-06
-  6 109.47 0.0010525
----------------- Step   447000 ----- CPU =   1214.8442 (sec) ----------------
-TotEng   =     -3452.5027 KinEng   =       622.1051 Temp     =       287.2065 
-PotEng   =     -4074.6078 E_bond   =         0.0182 E_angle  =         3.5599 
-E_dihed  =         0.5266 E_impro  =         0.0000 E_vdwl   =       764.6120 
-E_coul   =     14612.3554 E_long   =    -19455.6799 Press    =      -336.0035 
-Volume   =     10881.2491 
-SHAKE stats (type/ave/delta) on step 448000
-  2 1.08996 3.73408e-07
-  4 0.944964 0
-  5 0.999963 4.43707e-06
-  6 109.47 0.000436113
----------------- Step   448000 ----- CPU =   1217.4746 (sec) ----------------
-TotEng   =     -3394.0654 KinEng   =       645.7602 Temp     =       298.1273 
-PotEng   =     -4039.8256 E_bond   =         0.2524 E_angle  =         4.3417 
-E_dihed  =         0.6002 E_impro  =         0.0000 E_vdwl   =       782.6699 
-E_coul   =     14629.4728 E_long   =    -19457.1626 Press    =       249.9868 
-Volume   =     11028.9848 
-SHAKE stats (type/ave/delta) on step 449000
-  2 1.08994 3.40964e-07
-  4 0.944947 0
-  5 0.999945 4.58061e-06
-  6 109.47 0.000370051
----------------- Step   449000 ----- CPU =   1220.1093 (sec) ----------------
-TotEng   =     -3336.8255 KinEng   =       669.1605 Temp     =       308.9305 
-PotEng   =     -4005.9860 E_bond   =         0.0910 E_angle  =         8.0224 
-E_dihed  =         0.1500 E_impro  =         0.0000 E_vdwl   =       828.5524 
-E_coul   =     14616.3456 E_long   =    -19459.1474 Press    =      1434.0300 
-Volume   =     11045.0259 
-SHAKE stats (type/ave/delta) on step 450000
-  2 1.08995 1.4629e-07
-  4 0.944959 1.77636e-15
-  5 0.999958 4.32454e-06
-  6 109.47 0.000376421
----------------- Step   450000 ----- CPU =   1222.8465 (sec) ----------------
-TotEng   =     -3387.9945 KinEng   =       650.8266 Temp     =       300.4663 
-PotEng   =     -4038.8211 E_bond   =         0.0366 E_angle  =         2.2741 
-E_dihed  =         0.2590 E_impro  =         0.0000 E_vdwl   =       827.9461 
-E_coul   =     14589.3444 E_long   =    -19458.6813 Press    =      1309.6437 
-Volume   =     10865.5476 
-SHAKE stats (type/ave/delta) on step 451000
-  2 1.08998 1.41527e-07
-  4 0.944981 0
-  5 0.99998 3.7726e-06
-  6 109.47 0.000383149
----------------- Step   451000 ----- CPU =   1225.4922 (sec) ----------------
-TotEng   =     -3477.3053 KinEng   =       586.8939 Temp     =       270.9505 
-PotEng   =     -4064.1992 E_bond   =         0.2428 E_angle  =         2.9268 
-E_dihed  =         0.2820 E_impro  =         0.0000 E_vdwl   =       774.2161 
-E_coul   =     14616.3249 E_long   =    -19458.1918 Press    =       320.1110 
-Volume   =     10693.5453 
-SHAKE stats (type/ave/delta) on step 452000
-  2 1.09005 3.15049e-07
-  4 0.945045 0
-  5 1.00005 4.7188e-06
-  6 109.47 0.000417458
----------------- Step   452000 ----- CPU =   1228.1858 (sec) ----------------
-TotEng   =     -3373.6226 KinEng   =       632.5254 Temp     =       292.0172 
-PotEng   =     -4006.1479 E_bond   =         0.0964 E_angle  =         2.8805 
-E_dihed  =         0.6342 E_impro  =         0.0000 E_vdwl   =       714.6494 
-E_coul   =     14734.8094 E_long   =    -19459.2178 Press    =      -904.3991 
-Volume   =     10991.9880 
-SHAKE stats (type/ave/delta) on step 453000
-  2 1.09 4.51617e-06
-  4 0.945006 0
-  5 1 1.2267e-05
-  6 109.47 0.00123322
----------------- Step   453000 ----- CPU =   1231.2821 (sec) ----------------
-TotEng   =     -3377.6592 KinEng   =       635.6697 Temp     =       293.4688 
-PotEng   =     -4013.3290 E_bond   =         0.2096 E_angle  =         3.5852 
-E_dihed  =         0.5617 E_impro  =         0.0000 E_vdwl   =       788.2272 
-E_coul   =     14650.7115 E_long   =    -19456.6241 Press    =       207.9111 
-Volume   =     11146.1286 
-SHAKE stats (type/ave/delta) on step 454000
-  2 1.09004 1.29093e-07
-  4 0.945034 0
-  5 1.00004 3.91664e-06
-  6 109.47 0.000353134
----------------- Step   454000 ----- CPU =   1233.9149 (sec) ----------------
-TotEng   =     -3396.3362 KinEng   =       657.8228 Temp     =       303.6962 
-PotEng   =     -4054.1590 E_bond   =         0.4223 E_angle  =         1.2415 
-E_dihed  =         1.1120 E_impro  =         0.0000 E_vdwl   =       803.8953 
-E_coul   =     14596.6336 E_long   =    -19457.4637 Press    =      1011.7078 
-Volume   =     10650.6620 
-SHAKE stats (type/ave/delta) on step 455000
-  2 1.08992 7.02371e-08
-  4 0.944931 7.77156e-16
-  5 0.999928 3.62972e-06
-  6 109.47 0.000373205
----------------- Step   455000 ----- CPU =   1236.5892 (sec) ----------------
-TotEng   =     -3410.8027 KinEng   =       649.1833 Temp     =       299.7076 
-PotEng   =     -4059.9860 E_bond   =         0.0446 E_angle  =         3.1208 
-E_dihed  =         0.0634 E_impro  =         0.0000 E_vdwl   =       749.1595 
-E_coul   =     14647.0003 E_long   =    -19459.3746 Press    =      -357.1928 
-Volume   =     10756.9102 
-SHAKE stats (type/ave/delta) on step 456000
-  2 1.09008 5.36515e-07
-  4 0.945067 0
-  5 1.00007 4.25219e-06
-  6 109.47 0.000384712
----------------- Step   456000 ----- CPU =   1239.2006 (sec) ----------------
-TotEng   =     -3381.8394 KinEng   =       650.6222 Temp     =       300.3719 
-PotEng   =     -4032.4616 E_bond   =         0.0650 E_angle  =         3.7599 
-E_dihed  =         0.1815 E_impro  =         0.0000 E_vdwl   =       729.4820 
-E_coul   =     14692.5239 E_long   =    -19458.4738 Press    =     -1100.9095 
-Volume   =     11198.8966 
-SHAKE stats (type/ave/delta) on step 457000
-  2 1.08994 2.27569e-06
-  4 0.944952 0
-  5 0.999949 7.27064e-06
-  6 109.47 0.000804433
----------------- Step   457000 ----- CPU =   1241.7722 (sec) ----------------
-TotEng   =     -3394.2711 KinEng   =       647.8864 Temp     =       299.1089 
-PotEng   =     -4042.1575 E_bond   =         0.1827 E_angle  =         3.1316 
-E_dihed  =         0.1572 E_impro  =         0.0000 E_vdwl   =       813.2536 
-E_coul   =     14598.2845 E_long   =    -19457.1672 Press    =      1123.5813 
-Volume   =     10864.7642 
-SHAKE stats (type/ave/delta) on step 458000
-  2 1.09002 1.90434e-06
-  4 0.945016 0
-  5 1.00002 6.92106e-06
-  6 109.47 0.00062438
----------------- Step   458000 ----- CPU =   1244.4044 (sec) ----------------
-TotEng   =     -3345.8682 KinEng   =       680.7326 Temp     =       314.2730 
-PotEng   =     -4026.6008 E_bond   =         0.6723 E_angle  =         3.3275 
-E_dihed  =         0.1020 E_impro  =         0.0000 E_vdwl   =       823.5218 
-E_coul   =     14604.6608 E_long   =    -19458.8853 Press    =      1036.0914 
-Volume   =     11059.7687 
-SHAKE stats (type/ave/delta) on step 459000
-  2 1.08996 2.02006e-07
-  4 0.944969 0
-  5 0.999968 3.80421e-06
-  6 109.47 0.000377562
----------------- Step   459000 ----- CPU =   1247.0134 (sec) ----------------
-TotEng   =     -3388.8241 KinEng   =       643.6274 Temp     =       297.1426 
-PotEng   =     -4032.4515 E_bond   =         0.0465 E_angle  =         3.5268 
-E_dihed  =         0.1276 E_impro  =         0.0000 E_vdwl   =       736.1788 
-E_coul   =     14685.6812 E_long   =    -19458.0125 Press    =      -400.0675 
-Volume   =     10908.6392 
-SHAKE stats (type/ave/delta) on step 460000
-  2 1.08997 1.76928e-06
-  4 0.944977 0
-  5 0.999975 1.44486e-05
-  6 109.47 0.000763044
----------------- Step   460000 ----- CPU =   1249.6659 (sec) ----------------
-TotEng   =     -3357.6842 KinEng   =       641.8051 Temp     =       296.3014 
-PotEng   =     -3999.4894 E_bond   =         0.3432 E_angle  =         5.4498 
-E_dihed  =         0.6445 E_impro  =         0.0000 E_vdwl   =       728.9168 
-E_coul   =     14722.3234 E_long   =    -19457.1672 Press    =      -824.4034 
-Volume   =     11140.1383 
-SHAKE stats (type/ave/delta) on step 461000
-  2 1.09 1.66566e-06
-  4 0.944998 0
-  5 0.999999 1.01108e-05
-  6 109.47 0.000808825
----------------- Step   461000 ----- CPU =   1252.6170 (sec) ----------------
-TotEng   =     -3404.0710 KinEng   =       650.9741 Temp     =       300.5344 
-PotEng   =     -4055.0451 E_bond   =         0.6398 E_angle  =         3.8030 
-E_dihed  =         0.9943 E_impro  =         0.0000 E_vdwl   =       753.2035 
-E_coul   =     14642.3018 E_long   =    -19455.9875 Press    =      -517.8657 
-Volume   =     10812.6454 
-SHAKE stats (type/ave/delta) on step 462000
-  2 1.09001 2.93383e-06
-  4 0.945006 0
-  5 1.00001 6.59573e-06
-  6 109.47 0.000609487
----------------- Step   462000 ----- CPU =   1255.5392 (sec) ----------------
-TotEng   =     -3380.0868 KinEng   =       634.8309 Temp     =       293.0816 
-PotEng   =     -4014.9177 E_bond   =         0.0967 E_angle  =         5.0823 
-E_dihed  =         0.8161 E_impro  =         0.0000 E_vdwl   =       714.5846 
-E_coul   =     14723.6455 E_long   =    -19459.1429 Press    =     -1167.9378 
-Volume   =     11029.8446 
-SHAKE stats (type/ave/delta) on step 463000
-  2 1.0901 4.74124e-07
-  4 0.945086 0
-  5 1.00009 5.03771e-06
-  6 109.47 0.000499501
----------------- Step   463000 ----- CPU =   1258.4109 (sec) ----------------
-TotEng   =     -3418.9329 KinEng   =       627.1032 Temp     =       289.5140 
-PotEng   =     -4046.0361 E_bond   =         0.5425 E_angle  =         4.4723 
-E_dihed  =         0.1142 E_impro  =         0.0000 E_vdwl   =       721.6032 
-E_coul   =     14687.0097 E_long   =    -19459.7780 Press    =      -886.5356 
-Volume   =     10893.3274 
-SHAKE stats (type/ave/delta) on step 464000
-  2 1.09008 4.38819e-07
-  4 0.945066 0
-  5 1.00007 4.19447e-06
-  6 109.47 0.000460456
----------------- Step   464000 ----- CPU =   1261.3341 (sec) ----------------
-TotEng   =     -3425.0903 KinEng   =       631.1807 Temp     =       291.3964 
-PotEng   =     -4056.2710 E_bond   =         0.6455 E_angle  =         5.6756 
-E_dihed  =         0.8117 E_impro  =         0.0000 E_vdwl   =       791.8043 
-E_coul   =     14602.6621 E_long   =    -19457.8701 Press    =       458.4465 
-Volume   =     10881.0495 
-SHAKE stats (type/ave/delta) on step 465000
-  2 1.09021 4.71e-06
-  4 0.945187 0
-  5 1.0002 1.51984e-05
-  6 109.47 0.00101599
----------------- Step   465000 ----- CPU =   1264.0633 (sec) ----------------
-TotEng   =     -3347.7456 KinEng   =       675.7116 Temp     =       311.9549 
-PotEng   =     -4023.4571 E_bond   =         0.0891 E_angle  =         2.9214 
-E_dihed  =         0.2519 E_impro  =         0.0000 E_vdwl   =       838.2887 
-E_coul   =     14597.0239 E_long   =    -19462.0322 Press    =      1736.1747 
-Volume   =     10756.6692 
-SHAKE stats (type/ave/delta) on step 466000
-  2 1.09002 2.17465e-07
-  4 0.945018 0
-  5 1.00002 4.59823e-06
-  6 109.47 0.000400327
----------------- Step   466000 ----- CPU =   1266.6962 (sec) ----------------
-TotEng   =     -3382.7215 KinEng   =       703.8485 Temp     =       324.9448 
-PotEng   =     -4086.5701 E_bond   =         1.0095 E_angle  =         3.5461 
-E_dihed  =         0.3059 E_impro  =         0.0000 E_vdwl   =       785.5922 
-E_coul   =     14581.1449 E_long   =    -19458.1687 Press    =      -248.5744 
-Volume   =     11022.2643 
-SHAKE stats (type/ave/delta) on step 467000
-  2 1.09001 2.18971e-06
-  4 0.945005 0
-  5 1.00001 7.06001e-06
-  6 109.47 0.000609543
----------------- Step   467000 ----- CPU =   1269.3240 (sec) ----------------
-TotEng   =     -3367.3199 KinEng   =       641.4358 Temp     =       296.1308 
-PotEng   =     -4008.7556 E_bond   =         0.2479 E_angle  =         6.5557 
-E_dihed  =         0.1341 E_impro  =         0.0000 E_vdwl   =       840.2852 
-E_coul   =     14602.4789 E_long   =    -19458.4575 Press    =      1761.5268 
-Volume   =     10861.0844 
-SHAKE stats (type/ave/delta) on step 468000
-  2 1.08998 1.89661e-06
-  4 0.944982 0
-  5 0.999982 7.99075e-06
-  6 109.47 0.000622624
----------------- Step   468000 ----- CPU =   1272.0493 (sec) ----------------
-TotEng   =     -3376.4906 KinEng   =       661.0403 Temp     =       305.1816 
-PotEng   =     -4037.5309 E_bond   =         0.0250 E_angle  =         4.4876 
-E_dihed  =         0.1321 E_impro  =         0.0000 E_vdwl   =       708.8755 
-E_coul   =     14705.4284 E_long   =    -19456.4795 Press    =     -1191.0888 
-Volume   =     10962.4160 
-SHAKE stats (type/ave/delta) on step 469000
-  2 1.08995 8.40535e-07
-  4 0.944957 0
-  5 0.999956 4.5678e-06
-  6 109.47 0.000423607
----------------- Step   469000 ----- CPU =   1274.7780 (sec) ----------------
-TotEng   =     -3426.5148 KinEng   =       621.2707 Temp     =       286.8213 
-PotEng   =     -4047.7855 E_bond   =         1.6715 E_angle  =         5.5156 
-E_dihed  =         0.5079 E_impro  =         0.0000 E_vdwl   =       808.0633 
-E_coul   =     14594.3359 E_long   =    -19457.8796 Press    =       375.2119 
-Volume   =     10856.8793 
-SHAKE stats (type/ave/delta) on step 470000
-  2 1.09013 5.9698e-07
-  4 0.945114 0
-  5 1.00012 4.67048e-06
-  6 109.47 0.000411456
----------------- Step   470000 ----- CPU =   1277.4362 (sec) ----------------
-TotEng   =     -3424.0450 KinEng   =       668.1154 Temp     =       308.4480 
-PotEng   =     -4092.1604 E_bond   =         0.0856 E_angle  =         5.5003 
-E_dihed  =         0.2270 E_impro  =         0.0000 E_vdwl   =       854.0121 
-E_coul   =     14507.2509 E_long   =    -19459.2362 Press    =      1527.2344 
-Volume   =     10758.0520 
-SHAKE stats (type/ave/delta) on step 471000
-  2 1.09008 3.17708e-06
-  4 0.945067 0
-  5 1.00007 1.23824e-05
-  6 109.47 0.00116005
----------------- Step   471000 ----- CPU =   1280.0511 (sec) ----------------
-TotEng   =     -3377.3067 KinEng   =       632.1262 Temp     =       291.8329 
-PotEng   =     -4009.4330 E_bond   =         0.3566 E_angle  =         3.1397 
-E_dihed  =         0.6799 E_impro  =         0.0000 E_vdwl   =       761.2219 
-E_coul   =     14684.8623 E_long   =    -19459.6933 Press    =      -365.3549 
-Volume   =     11247.5575 
-SHAKE stats (type/ave/delta) on step 472000
-  2 1.08985 3.8551e-07
-  4 0.944871 0
-  5 0.999865 7.99294e-06
-  6 109.47 0.000752458
----------------- Step   472000 ----- CPU =   1282.6899 (sec) ----------------
-TotEng   =     -3366.5745 KinEng   =       646.8495 Temp     =       298.6302 
-PotEng   =     -4013.4240 E_bond   =         0.1045 E_angle  =         5.6653 
-E_dihed  =         0.0705 E_impro  =         0.0000 E_vdwl   =       812.2844 
-E_coul   =     14624.4398 E_long   =    -19455.9886 Press    =       801.0393 
-Volume   =     11069.9500 
-SHAKE stats (type/ave/delta) on step 473000
-  2 1.09007 1.40661e-06
-  4 0.945064 0
-  5 1.00007 5.40404e-06
-  6 109.47 0.00047422
----------------- Step   473000 ----- CPU =   1285.3487 (sec) ----------------
-TotEng   =     -3486.6236 KinEng   =       628.8096 Temp     =       290.3017 
-PotEng   =     -4115.4332 E_bond   =         0.1282 E_angle  =         2.9754 
-E_dihed  =         0.5022 E_impro  =         0.0000 E_vdwl   =       806.6082 
-E_coul   =     14533.8169 E_long   =    -19459.4640 Press    =       182.6232 
-Volume   =     10748.3733 
-SHAKE stats (type/ave/delta) on step 474000
-  2 1.08993 2.25817e-07
-  4 0.944942 0
-  5 0.999939 4.75382e-06
-  6 109.47 0.000373985
----------------- Step   474000 ----- CPU =   1288.2613 (sec) ----------------
-TotEng   =     -3408.9179 KinEng   =       632.9867 Temp     =       292.2302 
-PotEng   =     -4041.9046 E_bond   =         0.3515 E_angle  =         2.1044 
-E_dihed  =         1.0598 E_impro  =         0.0000 E_vdwl   =       749.0678 
-E_coul   =     14666.3251 E_long   =    -19460.8131 Press    =      -548.2297 
-Volume   =     10965.2213 
-SHAKE stats (type/ave/delta) on step 475000
-  2 1.09001 7.21494e-07
-  4 0.945013 0
-  5 1.00001 5.00312e-06
-  6 109.47 0.000521878
----------------- Step   475000 ----- CPU =   1291.2013 (sec) ----------------
-TotEng   =     -3407.8933 KinEng   =       620.0320 Temp     =       286.2494 
-PotEng   =     -4027.9252 E_bond   =         1.3197 E_angle  =         1.6549 
-E_dihed  =         0.1956 E_impro  =         0.0000 E_vdwl   =       778.7577 
-E_coul   =     14646.3237 E_long   =    -19456.1769 Press    =       107.1615 
-Volume   =     11003.1760 
-SHAKE stats (type/ave/delta) on step 476000
-  2 1.09 2.27364e-07
-  4 0.944999 0
-  5 1 4.04566e-06
-  6 109.47 0.000367349
----------------- Step   476000 ----- CPU =   1294.1040 (sec) ----------------
-TotEng   =     -3395.3953 KinEng   =       665.7902 Temp     =       307.3745 
-PotEng   =     -4061.1855 E_bond   =         0.2120 E_angle  =         2.5212 
-E_dihed  =         0.0818 E_impro  =         0.0000 E_vdwl   =       803.3487 
-E_coul   =     14593.0926 E_long   =    -19460.4419 Press    =       730.3839 
-Volume   =     10911.7699 
-SHAKE stats (type/ave/delta) on step 477000
-  2 1.09001 6.20459e-07
-  4 0.945004 0
-  5 1.00001 5.40572e-06
-  6 109.47 0.000430564
----------------- Step   477000 ----- CPU =   1296.9012 (sec) ----------------
-TotEng   =     -3404.0355 KinEng   =       648.8282 Temp     =       299.5437 
-PotEng   =     -4052.8637 E_bond   =         1.1324 E_angle  =         2.9730 
-E_dihed  =         0.0780 E_impro  =         0.0000 E_vdwl   =       795.0600 
-E_coul   =     14607.3696 E_long   =    -19459.4767 Press    =       161.3105 
-Volume   =     10957.5894 
-SHAKE stats (type/ave/delta) on step 478000
-  2 1.0901 1.03734e-06
-  4 0.945091 0
-  5 1.0001 9.17707e-06
-  6 109.47 0.000610001
----------------- Step   478000 ----- CPU =   1299.7444 (sec) ----------------
-TotEng   =     -3332.8766 KinEng   =       655.8442 Temp     =       302.7827 
-PotEng   =     -3988.7207 E_bond   =         0.3343 E_angle  =         3.2798 
-E_dihed  =         0.4635 E_impro  =         0.0000 E_vdwl   =       766.0003 
-E_coul   =     14697.0674 E_long   =    -19455.8661 Press    =       188.3262 
-Volume   =     11000.1528 
-SHAKE stats (type/ave/delta) on step 479000
-  2 1.09005 4.46066e-07
-  4 0.945044 0
-  5 1.00005 4.95686e-06
-  6 109.47 0.000467355
----------------- Step   479000 ----- CPU =   1302.6530 (sec) ----------------
-TotEng   =     -3380.9023 KinEng   =       658.5677 Temp     =       304.0401 
-PotEng   =     -4039.4700 E_bond   =         0.3007 E_angle  =         4.2251 
-E_dihed  =         0.1183 E_impro  =         0.0000 E_vdwl   =       777.5939 
-E_coul   =     14635.5193 E_long   =    -19457.2272 Press    =       602.2745 
-Volume   =     10852.9647 
-SHAKE stats (type/ave/delta) on step 480000
-  2 1.0899 1.56761e-06
-  4 0.944915 0
-  5 0.999911 9.55401e-06
-  6 109.47 0.00103391
----------------- Step   480000 ----- CPU =   1305.4841 (sec) ----------------
-TotEng   =     -3388.0584 KinEng   =       631.5022 Temp     =       291.5448 
-PotEng   =     -4019.5605 E_bond   =         0.4833 E_angle  =         3.0972 
-E_dihed  =         1.7811 E_impro  =         0.0000 E_vdwl   =       733.3199 
-E_coul   =     14700.0661 E_long   =    -19458.3082 Press    =      -764.1088 
-Volume   =     11089.1736 
-SHAKE stats (type/ave/delta) on step 481000
-  2 1.09023 1.07067e-06
-  4 0.945201 0
-  5 1.00021 5.98747e-06
-  6 109.47 0.000562398
----------------- Step   481000 ----- CPU =   1308.2929 (sec) ----------------
-TotEng   =     -3383.7807 KinEng   =       671.1908 Temp     =       309.8678 
-PotEng   =     -4054.9715 E_bond   =         0.9066 E_angle  =         4.2442 
-E_dihed  =         0.5626 E_impro  =         0.0000 E_vdwl   =       752.7099 
-E_coul   =     14645.6273 E_long   =    -19459.0222 Press    =      -624.1054 
-Volume   =     10926.0467 
-SHAKE stats (type/ave/delta) on step 482000
-  2 1.08999 1.53172e-06
-  4 0.94499 0
-  5 0.999989 1.09812e-05
-  6 109.47 0.00119373
----------------- Step   482000 ----- CPU =   1311.1451 (sec) ----------------
-TotEng   =     -3359.8641 KinEng   =       669.4589 Temp     =       309.0683 
-PotEng   =     -4029.3231 E_bond   =         1.3058 E_angle  =         5.4971 
-E_dihed  =         0.6515 E_impro  =         0.0000 E_vdwl   =       750.7767 
-E_coul   =     14672.7629 E_long   =    -19460.3171 Press    =       -87.6230 
-Volume   =     10772.0525 
-SHAKE stats (type/ave/delta) on step 483000
-  2 1.08994 3.17153e-08
-  4 0.944947 0
-  5 0.999945 3.84823e-06
-  6 109.47 0.000365172
----------------- Step   483000 ----- CPU =   1313.9526 (sec) ----------------
-TotEng   =     -3372.3235 KinEng   =       625.0502 Temp     =       288.5661 
-PotEng   =     -3997.3737 E_bond   =         0.2959 E_angle  =         4.4184 
-E_dihed  =         0.9120 E_impro  =         0.0000 E_vdwl   =       736.8504 
-E_coul   =     14719.2540 E_long   =    -19459.1044 Press    =      -753.7574 
-Volume   =     11192.3332 
-SHAKE stats (type/ave/delta) on step 484000
-  2 1.09001 7.21532e-07
-  4 0.945007 0
-  5 1.00001 4.99613e-06
-  6 109.47 0.000430517
----------------- Step   484000 ----- CPU =   1316.7361 (sec) ----------------
-TotEng   =     -3439.7989 KinEng   =       624.7146 Temp     =       288.4112 
-PotEng   =     -4064.5136 E_bond   =         0.0734 E_angle  =         2.3521 
-E_dihed  =         0.0507 E_impro  =         0.0000 E_vdwl   =       807.7449 
-E_coul   =     14586.6661 E_long   =    -19461.4007 Press    =       326.1997 
-Volume   =     11011.6582 
-SHAKE stats (type/ave/delta) on step 485000
-  2 1.08998 7.40059e-07
-  4 0.944984 0
-  5 0.999983 6.90623e-06
-  6 109.47 0.000440605
----------------- Step   485000 ----- CPU =   1319.5975 (sec) ----------------
-TotEng   =     -3358.4370 KinEng   =       687.4667 Temp     =       317.3819 
-PotEng   =     -4045.9037 E_bond   =         0.7910 E_angle  =         3.1244 
-E_dihed  =         0.1485 E_impro  =         0.0000 E_vdwl   =       771.4321 
-E_coul   =     14636.7802 E_long   =    -19458.1799 Press    =       277.9502 
-Volume   =     10824.0000 
-SHAKE stats (type/ave/delta) on step 486000
-  2 1.09002 1.08041e-06
-  4 0.945011 0
-  5 1.00001 9.70631e-06
-  6 109.47 0.00103794
----------------- Step   486000 ----- CPU =   1322.5256 (sec) ----------------
-TotEng   =     -3330.2650 KinEng   =       647.9994 Temp     =       299.1611 
-PotEng   =     -3978.2644 E_bond   =         1.4469 E_angle  =         3.1656 
-E_dihed  =         0.1045 E_impro  =         0.0000 E_vdwl   =       779.9865 
-E_coul   =     14691.4314 E_long   =    -19454.3992 Press    =       653.2350 
-Volume   =     11075.1375 
-SHAKE stats (type/ave/delta) on step 487000
-  2 1.09011 7.01064e-07
-  4 0.945094 0
-  5 1.0001 7.92511e-06
-  6 109.47 0.000624848
----------------- Step   487000 ----- CPU =   1325.3486 (sec) ----------------
-TotEng   =     -3455.6944 KinEng   =       652.9689 Temp     =       301.4553 
-PotEng   =     -4108.6634 E_bond   =         0.4770 E_angle  =         2.4852 
-E_dihed  =         0.1566 E_impro  =         0.0000 E_vdwl   =       778.4746 
-E_coul   =     14570.8939 E_long   =    -19461.1507 Press    =      -460.2364 
-Volume   =     10952.8766 
-SHAKE stats (type/ave/delta) on step 488000
-  2 1.08997 3.96954e-07
-  4 0.944978 0
-  5 0.999978 4.79336e-06
-  6 109.47 0.000440234
----------------- Step   488000 ----- CPU =   1328.1232 (sec) ----------------
-TotEng   =     -3432.8627 KinEng   =       669.2495 Temp     =       308.9716 
-PotEng   =     -4102.1121 E_bond   =         0.0670 E_angle  =         2.2724 
-E_dihed  =         0.5854 E_impro  =         0.0000 E_vdwl   =       774.4215 
-E_coul   =     14580.1724 E_long   =    -19459.6309 Press    =      -365.3757 
-Volume   =     11011.0350 
-SHAKE stats (type/ave/delta) on step 489000
-  2 1.09001 1.04059e-06
-  4 0.945006 0
-  5 1.00001 5.475e-06
-  6 109.47 0.000726336
----------------- Step   489000 ----- CPU =   1330.8264 (sec) ----------------
-TotEng   =     -3420.3886 KinEng   =       643.3953 Temp     =       297.0355 
-PotEng   =     -4063.7839 E_bond   =         0.2868 E_angle  =         4.9836 
-E_dihed  =         0.6709 E_impro  =         0.0000 E_vdwl   =       757.3263 
-E_coul   =     14632.5695 E_long   =    -19459.6210 Press    =      -741.3865 
-Volume   =     11040.0834 
-SHAKE stats (type/ave/delta) on step 490000
-  2 1.09002 4.40373e-07
-  4 0.945018 0
-  5 1.00002 4.30502e-06
-  6 109.47 0.000365395
----------------- Step   490000 ----- CPU =   1333.4336 (sec) ----------------
-TotEng   =     -3370.1352 KinEng   =       660.5565 Temp     =       304.9583 
-PotEng   =     -4030.6917 E_bond   =         0.7820 E_angle  =         2.5368 
-E_dihed  =         1.2703 E_impro  =         0.0000 E_vdwl   =       780.2931 
-E_coul   =     14641.1842 E_long   =    -19456.7581 Press    =        79.4304 
-Volume   =     10923.7800 
-SHAKE stats (type/ave/delta) on step 491000
-  2 1.09001 2.18052e-07
-  4 0.945013 0
-  5 1.00001 5.8573e-06
-  6 109.47 0.00040447
----------------- Step   491000 ----- CPU =   1336.0843 (sec) ----------------
-TotEng   =     -3343.8232 KinEng   =       677.8022 Temp     =       312.9201 
-PotEng   =     -4021.6254 E_bond   =         0.3569 E_angle  =         1.1740 
-E_dihed  =         0.5112 E_impro  =         0.0000 E_vdwl   =       837.1107 
-E_coul   =     14598.5101 E_long   =    -19459.2884 Press    =      2010.3972 
-Volume   =     10770.0882 
-SHAKE stats (type/ave/delta) on step 492000
-  2 1.08997 4.28913e-07
-  4 0.944977 1.33227e-15
-  5 0.999976 6.11991e-06
-  6 109.47 0.000494838
----------------- Step   492000 ----- CPU =   1338.6490 (sec) ----------------
-TotEng   =     -3435.8234 KinEng   =       662.2883 Temp     =       305.7578 
-PotEng   =     -4098.1117 E_bond   =         0.3071 E_angle  =         3.1902 
-E_dihed  =         0.0185 E_impro  =         0.0000 E_vdwl   =       831.8077 
-E_coul   =     14524.9146 E_long   =    -19458.3499 Press    =       778.4974 
-Volume   =     10964.8776 
-SHAKE stats (type/ave/delta) on step 493000
-  2 1.09004 8.679e-07
-  4 0.945031 0
-  5 1.00003 9.22359e-06
-  6 109.47 0.00111649
----------------- Step   493000 ----- CPU =   1341.2645 (sec) ----------------
-TotEng   =     -3394.0454 KinEng   =       642.6944 Temp     =       296.7119 
-PotEng   =     -4036.7398 E_bond   =         0.2029 E_angle  =         2.1416 
-E_dihed  =         1.2312 E_impro  =         0.0000 E_vdwl   =       753.0131 
-E_coul   =     14666.5529 E_long   =    -19459.8815 Press    =      -453.3439 
-Volume   =     10999.9498 
-SHAKE stats (type/ave/delta) on step 494000
-  2 1.08995 2.42726e-07
-  4 0.944957 0
-  5 0.999956 4.34148e-06
-  6 109.47 0.00037799
----------------- Step   494000 ----- CPU =   1343.8809 (sec) ----------------
-TotEng   =     -3374.6452 KinEng   =       661.0176 Temp     =       305.1712 
-PotEng   =     -4035.6628 E_bond   =         0.1154 E_angle  =         3.9323 
-E_dihed  =         0.4296 E_impro  =         0.0000 E_vdwl   =       774.4050 
-E_coul   =     14645.3995 E_long   =    -19459.9445 Press    =       -23.8719 
-Volume   =     11229.2780 
-SHAKE stats (type/ave/delta) on step 495000
-  2 1.08997 2.92247e-06
-  4 0.944971 0
-  5 0.999971 8.47625e-06
-  6 109.47 0.000915156
----------------- Step   495000 ----- CPU =   1346.5029 (sec) ----------------
-TotEng   =     -3349.9162 KinEng   =       666.6233 Temp     =       307.7592 
-PotEng   =     -4016.5395 E_bond   =         0.5773 E_angle  =         2.9022 
-E_dihed  =         1.3104 E_impro  =         0.0000 E_vdwl   =       713.0553 
-E_coul   =     14720.8812 E_long   =    -19455.2660 Press    =     -1184.0834 
-Volume   =     11065.8492 
-SHAKE stats (type/ave/delta) on step 496000
-  2 1.08996 1.12395e-07
-  4 0.944962 0
-  5 0.99996 3.74595e-06
-  6 109.47 0.000384433
----------------- Step   496000 ----- CPU =   1349.1295 (sec) ----------------
-TotEng   =     -3376.1720 KinEng   =       656.5108 Temp     =       303.0905 
-PotEng   =     -4032.6828 E_bond   =         0.0004 E_angle  =         3.4005 
-E_dihed  =         0.3524 E_impro  =         0.0000 E_vdwl   =       766.1867 
-E_coul   =     14656.8543 E_long   =    -19459.4772 Press    =       151.5220 
-Volume   =     10885.5286 
-SHAKE stats (type/ave/delta) on step 497000
-  2 1.08994 3.58552e-06
-  4 0.944945 0
-  5 0.999942 1.38608e-05
-  6 109.47 0.00127006
----------------- Step   497000 ----- CPU =   1351.7379 (sec) ----------------
-TotEng   =     -3342.5763 KinEng   =       659.5124 Temp     =       304.4763 
-PotEng   =     -4002.0887 E_bond   =         0.2786 E_angle  =         4.2905 
-E_dihed  =         0.1310 E_impro  =         0.0000 E_vdwl   =       767.0533 
-E_coul   =     14684.3979 E_long   =    -19458.2400 Press    =        70.9962 
-Volume   =     11020.8267 
-SHAKE stats (type/ave/delta) on step 498000
-  2 1.08985 1.31595e-06
-  4 0.944866 0
-  5 0.999859 6.79046e-06
-  6 109.47 0.000630395
----------------- Step   498000 ----- CPU =   1354.3347 (sec) ----------------
-TotEng   =     -3389.7086 KinEng   =       657.8647 Temp     =       303.7156 
-PotEng   =     -4047.5733 E_bond   =         0.0709 E_angle  =         5.1215 
-E_dihed  =         1.1798 E_impro  =         0.0000 E_vdwl   =       761.7822 
-E_coul   =     14641.8891 E_long   =    -19457.6170 Press    =       -31.1690 
-Volume   =     10771.6594 
-SHAKE stats (type/ave/delta) on step 499000
-  2 1.09004 1.41114e-07
-  4 0.945036 0
-  5 1.00004 3.34228e-06
-  6 109.47 0.000383879
----------------- Step   499000 ----- CPU =   1356.9690 (sec) ----------------
-TotEng   =     -3368.5970 KinEng   =       668.9065 Temp     =       308.8132 
-PotEng   =     -4037.5035 E_bond   =         0.3189 E_angle  =         5.0207 
-E_dihed  =         0.2133 E_impro  =         0.0000 E_vdwl   =       804.9945 
-E_coul   =     14610.9865 E_long   =    -19459.0374 Press    =       977.0668 
-Volume   =     10807.4750 
-SHAKE stats (type/ave/delta) on step 500000
-  2 1.09017 1.1296e-06
-  4 0.945145 0
-  5 1.00015 7.22137e-06
-  6 109.47 0.000594243
----------------- Step   500000 ----- CPU =   1359.5842 (sec) ----------------
-TotEng   =     -3403.0124 KinEng   =       657.6143 Temp     =       303.6000 
-PotEng   =     -4060.6267 E_bond   =         0.3784 E_angle  =         4.6177 
-E_dihed  =         0.9344 E_impro  =         0.0000 E_vdwl   =       804.8185 
-E_coul   =     14588.5608 E_long   =    -19459.9365 Press    =       700.1716 
-Volume   =     10763.9561 
-Loop time of 1359.58 on 8 procs for 500000 steps with 1090 atoms
-
-Pair  time (%) = 680.508 (50.0526)
-Bond  time (%) = 1.84077 (0.135392)
-Kspce time (%) = 266.496 (19.6013)
-Neigh time (%) = 97.057 (7.13872)
-Comm  time (%) = 138.393 (10.1791)
-Outpt time (%) = 0.256223 (0.0188457)
-Other time (%) = 175.034 (12.8741)
-
-FFT time (% of Kspce) = 33.45 (12.5518)
-FFT Gflps 3d (1d only) = 3.85105 53.1149
-
-Nlocal:    136.25 ave 144 max 128 min
-Histogram: 1 1 0 1 1 1 0 1 0 2
-Nghost:    4190.62 ave 4215 max 4157 min
-Histogram: 1 0 0 1 2 1 0 0 0 3
-Neighs:    49911 ave 58217 max 44721 min
-Histogram: 2 1 2 0 0 0 1 1 0 1
-
-Total # of neighbors = 399288
-Ave neighs/atom = 366.319
-Ave special neighs/atom = 2.05872
-Neighbor list builds = 41270
-Dangerous builds = 6635
-
-write_restart restart.*.lmp
-PPPM initialization ...
-  G vector (1/distance) = 0.268029
-  grid = 12 12 12
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.0255888
-  estimated relative force accuracy = 7.706e-05
-  using double precision FFTs
-  3d grid and FFT values/proc = 2197 288
-write_data data.*.lmp
-PPPM initialization ...
-  G vector (1/distance) = 0.268029
-  grid = 12 12 12
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.0255888
-  estimated relative force accuracy = 7.706e-05
-  using double precision FFTs
-  3d grid and FFT values/proc = 2197 288
diff --git a/examples/USER/fep/CC-CO/fdti01/fdti01.lmp b/examples/USER/fep/CC-CO/fdti01/fdti01.lmp
deleted file mode 100644
index 6dcce77bc7..0000000000
--- a/examples/USER/fep/CC-CO/fdti01/fdti01.lmp
+++ /dev/null
@@ -1,22 +0,0 @@
-# Time-averaged data for fix fFEP
-# TimeStep c_cFEP[1] c_cFEP[2]
-125000 0.00871763 0.985497
-250000 0.00705519 0.98825
-375000 0.00568771 0.99052
-500000 0.00429336 0.992842
-625000 0.00308675 0.994856
-750000 0.00169928 0.997181
-875000 0.000144366 0.999789
-1000000 -0.00112539 1.00193
-1125000 -0.0026842 1.00456
-1250000 -0.00474318 1.00805
-1375000 -0.00571651 1.0097
-1500000 -0.0073978 1.01256
-1625000 -0.00966334 1.01644
-1750000 -0.011584 1.01972
-1875000 -0.0148498 1.02535
-2000000 -0.0192874 1.03307
-2125000 -0.0257123 1.04433
-2250000 -0.035944 1.06249
-2375000 -0.046465 1.08144
-2500000 -0.0558595 1.09863
diff --git a/examples/USER/fep/CC-CO/fdti01/in.fdti01.lmp b/examples/USER/fep/CC-CO/fdti01/in.fdti01.lmp
deleted file mode 100644
index c27c8d170a..0000000000
--- a/examples/USER/fep/CC-CO/fdti01/in.fdti01.lmp
+++ /dev/null
@@ -1,142 +0,0 @@
-# created by fftool
-
-units real
-boundary p p p
-
-atom_style full
-bond_style harmonic
-angle_style harmonic
-dihedral_style opls
-special_bonds lj/coul 0.0 0.0 0.5
-
-read_data data.0.lmp
-# read_restart restart.*.lmp
-# reset_timestep 0
-
-pair_style hybrid lj/cut/coul/long 10.0 10.0 &
-  lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
-pair_modify tail no
-kspace_style pppm 1.0e-4
-
-pair_coeff    1    1  none  # C-CO C-CO
-pair_coeff    1    2  none  # C-CO C-D
-pair_coeff    1    3  none  # C-CO H-D
-pair_coeff    1    4  none  # C-CO H-H1
-pair_coeff    1    5  none  # C-CO OHD-
-pair_coeff    1    6  none  # C-CO HOD-
-pair_coeff    1    7  lj/cut/coul/long    0.0000   1.0000  # C-CO Hw
-pair_coeff    1    8  lj/cut/coul/long    0.1013   3.3286  # C-CO Ow
-pair_coeff    2    2  none  # C-D C-D
-pair_coeff    2    3  none  # C-D H-D
-pair_coeff    2    4  none  # C-D H-H1
-pair_coeff    2    5  none  # C-D OHD-
-pair_coeff    2    6  none  # C-D HOD-
-pair_coeff    2    7  lj/cut/coul/long/soft    0.0000   1.0000  1.0  # C-D Hw
-pair_coeff    2    8  lj/cut/coul/long/soft    0.1013   3.3286  1.0  # C-D Ow
-pair_coeff    3    3  none  # H-D H-D
-pair_coeff    3    4  lj/cut/coul/long/soft    0.0300   2.5000  1.0  # H-D H-H1
-pair_coeff    3    5  none  # H-D OHD-
-pair_coeff    3    6  none  # H-D HOD-
-pair_coeff    3    7  lj/cut/coul/long/soft    0.0000   1.0000  1.0  # H-D Hw
-pair_coeff    3    8  lj/cut/coul/long/soft    0.0683   2.8131  1.0  # H-D Ow
-pair_coeff    4    4  none  # H-H1 H-H1
-pair_coeff    4    5  none  # H-H1 OHD-
-pair_coeff    4    6  lj/cut/coul/long/soft    0.0000   1.0000  0.0 # H-H1 HOD-
-pair_coeff    4    7  lj/cut/coul/long    0.0000   1.0000  # H-H1 Hw
-pair_coeff    4    8  lj/cut/coul/long    0.0683   2.8131  # H-H1 Ow
-pair_coeff    5    5  none  # OHD- OHD-
-pair_coeff    5    6  none  # OHD- HOD-
-pair_coeff    5    7  lj/cut/coul/long/soft    0.0000   1.0000  0.0  # OHD- Hw
-pair_coeff    5    8  lj/cut/coul/long/soft    0.1625   3.1427  0.0  # OHD- Ow
-pair_coeff    6    6  none  # HOD- HOD-
-pair_coeff    6    7  lj/cut/coul/long/soft    0.0000   1.0000  0.0  # HOD- Hw
-pair_coeff    6    8  lj/cut/coul/long/soft    0.0000   1.7792  0.0  # HOD- Ow
-pair_coeff    7    7  lj/cut/coul/long    0.0000   1.0000  # Hw Hw
-pair_coeff    7    8  lj/cut/coul/long    0.0000   1.0000  # Hw Ow
-pair_coeff    8    8  lj/cut/coul/long    0.1554   3.1655  # Ow Ow
-
-variable nsteps equal 2500000
-variable nprint equal ${nsteps}/500
-variable ndump equal ${nsteps}/100
-# variable nrestart equal ${nsteps}/10
-
-variable temp equal 300.0
-variable press equal 1.0
-
-neighbor 2.0 bin
-
-timestep 2.0
-
-velocity all create ${temp} 12345
-
-thermo_style multi
-thermo ${nprint}
-
-fix fSHAKE all shake 0.0001 20 ${nprint} b 2 4 5 a 6
-
-fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500
-
-run 250000
-reset_timestep 0
-
-
-variable lambda equal ramp(0.0,1.0)
-variable minusl equal 1.0-v_lambda
-variable q1 equal  0.145*v_lambda-0.180*(1.0-v_lambda)
-variable q2 equal -0.180*(1.0-v_lambda)
-variable q3 equal  0.060*(1.0-v_lambda)
-variable q4 equal  0.040*v_lambda+0.060*(1.0-v_lambda)
-variable q5 equal -0.683*v_lambda
-variable q6 equal  0.418*v_lambda
-
-fix fADAPT all adapt/fep 125000 &
-    pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusl &
-    pair lj/cut/coul/long/soft lambda 3 4 v_minusl &
-    pair lj/cut/coul/long/soft lambda 4 6 v_lambda &
-    pair lj/cut/coul/long/soft lambda 5*6 7*8 v_lambda &
-    atom charge 1 v_q1 &
-    atom charge 2 v_q2 &
-    atom charge 3 v_q3 &
-    atom charge 4 v_q4 &
-    atom charge 5 v_q5 &
-    atom charge 6 v_q6 &
-    after yes
-
-variable dlambda equal 0.002
-variable minusdl equal -0.002
-variable dq1 equal  0.145*v_dlambda+0.180*v_dlambda
-variable dq2 equal  0.180*v_dlambda
-variable dq3 equal -0.060*v_dlambda
-variable dq4 equal  0.040*v_dlambda-0.060*v_dlambda
-variable dq5 equal -0.683*v_dlambda
-variable dq6 equal  0.418*v_dlambda
-
-compute cFEP all fep ${temp} &
-    pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusdl &
-    pair lj/cut/coul/long/soft lambda 3 4 v_minusdl &
-    pair lj/cut/coul/long/soft lambda 4 6 v_dlambda &
-    pair lj/cut/coul/long/soft lambda 5*6 7*8 v_dlambda &
-    atom charge 1 v_dq1 &
-    atom charge 2 v_dq2 &
-    atom charge 3 v_dq3 &
-    atom charge 4 v_dq4 &
-    atom charge 5 v_dq5 &
-    atom charge 6 v_dq6
-
-fix fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fdti01.lmp
-
-# compute cRDF all rdf 100 1 1
-# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector
-
-compute cMSD all msd
-fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
-
-dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
-dump_modify dCONF element C C H H O H H O
-
-# restart ${nrestart} restart.*.lmp
-
-run ${nsteps}
-
-write_restart restart.*.lmp
-write_data data.*.lmp
diff --git a/examples/USER/fep/CC-CO/fdti01/log.lammps b/examples/USER/fep/CC-CO/fdti01/log.lammps
deleted file mode 100644
index 0813697cd6..0000000000
--- a/examples/USER/fep/CC-CO/fdti01/log.lammps
+++ /dev/null
@@ -1,6321 +0,0 @@
-LAMMPS (12 Apr 2014)
-# created by fftool
-
-units real
-boundary p p p
-
-atom_style full
-bond_style harmonic
-angle_style harmonic
-dihedral_style opls
-special_bonds lj/coul 0.0 0.0 0.5
-
-read_data data.0.lmp
-  orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438)
-  1 by 2 by 3 MPI processor grid
-  reading atoms ...
-  1090 atoms
-  scanning bonds ...
-  1 = max bonds/atom
-  scanning angles ...
-  10 = max angles/atom
-  scanning dihedrals ...
-  12 = max dihedrals/atom
-  reading bonds ...
-  729 bonds
-  reading angles ...
-  377 angles
-  reading dihedrals ...
-  16 dihedrals
-  5 = max # of 1-2 neighbors
-  4 = max # of 1-3 neighbors
-  8 = max # of 1-4 neighbors
-  9 = max # of special neighbors
-# read_restart restart.*.lmp
-# reset_timestep 0
-
-pair_style hybrid lj/cut/coul/long 10.0 10.0   lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
-pair_modify tail no
-kspace_style pppm 1.0e-4
-
-pair_coeff    1    1  none  # C-CO C-CO
-pair_coeff    1    2  none  # C-CO C-D
-pair_coeff    1    3  none  # C-CO H-D
-pair_coeff    1    4  none  # C-CO H-H1
-pair_coeff    1    5  none  # C-CO OHD-
-pair_coeff    1    6  none  # C-CO HOD-
-pair_coeff    1    7  lj/cut/coul/long    0.0000   1.0000  # C-CO Hw
-pair_coeff    1    8  lj/cut/coul/long    0.1013   3.3286  # C-CO Ow
-pair_coeff    2    2  none  # C-D C-D
-pair_coeff    2    3  none  # C-D H-D
-pair_coeff    2    4  none  # C-D H-H1
-pair_coeff    2    5  none  # C-D OHD-
-pair_coeff    2    6  none  # C-D HOD-
-pair_coeff    2    7  lj/cut/coul/long/soft    0.0000   1.0000  1.0  # C-D Hw
-pair_coeff    2    8  lj/cut/coul/long/soft    0.1013   3.3286  1.0  # C-D Ow
-pair_coeff    3    3  none  # H-D H-D
-pair_coeff    3    4  lj/cut/coul/long/soft    0.0300   2.5000  1.0  # H-D H-H1
-pair_coeff    3    5  none  # H-D OHD-
-pair_coeff    3    6  none  # H-D HOD-
-pair_coeff    3    7  lj/cut/coul/long/soft    0.0000   1.0000  1.0  # H-D Hw
-pair_coeff    3    8  lj/cut/coul/long/soft    0.0683   2.8131  1.0  # H-D Ow
-pair_coeff    4    4  none  # H-H1 H-H1
-pair_coeff    4    5  none  # H-H1 OHD-
-pair_coeff    4    6  lj/cut/coul/long/soft    0.0000   1.0000  0.0 # H-H1 HOD-
-pair_coeff    4    7  lj/cut/coul/long    0.0000   1.0000  # H-H1 Hw
-pair_coeff    4    8  lj/cut/coul/long    0.0683   2.8131  # H-H1 Ow
-pair_coeff    5    5  none  # OHD- OHD-
-pair_coeff    5    6  none  # OHD- HOD-
-pair_coeff    5    7  lj/cut/coul/long/soft    0.0000   1.0000  0.0  # OHD- Hw
-pair_coeff    5    8  lj/cut/coul/long/soft    0.1625   3.1427  0.0  # OHD- Ow
-pair_coeff    6    6  none  # HOD- HOD-
-pair_coeff    6    7  lj/cut/coul/long/soft    0.0000   1.0000  0.0  # HOD- Hw
-pair_coeff    6    8  lj/cut/coul/long/soft    0.0000   1.7792  0.0  # HOD- Ow
-pair_coeff    7    7  lj/cut/coul/long    0.0000   1.0000  # Hw Hw
-pair_coeff    7    8  lj/cut/coul/long    0.0000   1.0000  # Hw Ow
-pair_coeff    8    8  lj/cut/coul/long    0.1554   3.1655  # Ow Ow
-
-variable nsteps equal 2500000
-variable nprint equal ${nsteps}/500
-variable nprint equal 2500000/500
-variable ndump equal ${nsteps}/100
-variable ndump equal 2500000/100
-# variable nrestart equal ${nsteps}/10
-
-variable temp equal 300.0
-variable press equal 1.0
-
-neighbor 2.0 bin
-
-timestep 2.0
-
-velocity all create ${temp} 12345
-velocity all create 300 12345
-
-thermo_style multi
-thermo ${nprint}
-thermo 5000
-
-fix fSHAKE all shake 0.0001 20 ${nprint} b 2 4 5 a 6
-fix fSHAKE all shake 0.0001 20 5000 b 2 4 5 a 6
-  1 = # of size 2 clusters
-  0 = # of size 3 clusters
-  2 = # of size 4 clusters
-  360 = # of frozen angles
-
-fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500
-fix fNPT all npt temp 300 ${temp} 100 iso ${press} ${press} 500
-fix fNPT all npt temp 300 300 100 iso ${press} ${press} 500
-fix fNPT all npt temp 300 300 100 iso 1 ${press} 500
-fix fNPT all npt temp 300 300 100 iso 1 1 500
-
-run 250000
-PPPM initialization ...
-  G vector (1/distance) = 0.270213
-  grid = 15 15 15
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.0169033
-  estimated relative force accuracy = 5.09037e-05
-  using double precision FFTs
-  3d grid and FFT values/proc = 3696 675
-SHAKE stats (type/ave/delta) on step 0
-  2 1.09 4.99625e-06
-  4 0.945001 0
-  5 1 1.58341e-05
-  6 109.47 0.0012593
-Memory usage per processor = 8.7571 Mbytes
----------------- Step        0 ----- CPU =      0.0000 (sec) ----------------
-TotEng   =       737.0308 KinEng   =       973.8306 Temp     =       449.5872 
-PotEng   =      -236.7999 E_bond   =         0.0000 E_angle  =         0.3094 
-E_dihed  =         0.0001 E_impro  =         0.0000 E_vdwl   =      -192.9285 
-E_coul   =     19402.7702 E_long   =    -19446.9511 Press    =      2835.8188 
-Volume   =     19438.0383 
-SHAKE stats (type/ave/delta) on step 5000
-  2 1.09001 8.28191e-07
-  4 0.94501 0
-  5 1.00001 5.40714e-06
-  6 109.47 0.000464832
----------------- Step     5000 ----- CPU =     16.4861 (sec) ----------------
-TotEng   =     -3354.0459 KinEng   =       683.6080 Temp     =       315.6004 
-PotEng   =     -4037.6540 E_bond   =         0.4799 E_angle  =         0.9780 
-E_dihed  =         1.8376 E_impro  =         0.0000 E_vdwl   =       766.7181 
-E_coul   =     14841.7016 E_long   =    -19649.3692 Press    =         9.7323 
-Volume   =     10704.4524 
-SHAKE stats (type/ave/delta) on step 10000
-  2 1.09008 1.00811e-06
-  4 0.945072 0
-  5 1.00008 5.35231e-06
-  6 109.47 0.000475573
----------------- Step    10000 ----- CPU =     34.3281 (sec) ----------------
-TotEng   =     -3362.8232 KinEng   =       659.6212 Temp     =       304.5265 
-PotEng   =     -4022.4444 E_bond   =         0.3631 E_angle  =         3.0795 
-E_dihed  =         0.7941 E_impro  =         0.0000 E_vdwl   =       759.8344 
-E_coul   =     14864.4785 E_long   =    -19650.9941 Press    =      -297.7004 
-Volume   =     11001.9028 
-SHAKE stats (type/ave/delta) on step 15000
-  2 1.09005 2.02188e-07
-  4 0.945043 0
-  5 1.00005 3.72393e-06
-  6 109.47 0.000357467
----------------- Step    15000 ----- CPU =     52.0563 (sec) ----------------
-TotEng   =     -3344.4972 KinEng   =       644.0539 Temp     =       297.3395 
-PotEng   =     -3988.5510 E_bond   =         0.1152 E_angle  =         5.4517 
-E_dihed  =         0.1351 E_impro  =         0.0000 E_vdwl   =       752.1006 
-E_coul   =     14903.2874 E_long   =    -19649.6410 Press    =       104.9043 
-Volume   =     10717.3651 
-SHAKE stats (type/ave/delta) on step 20000
-  2 1.09001 3.43197e-07
-  4 0.94501 0
-  5 1.00001 5.12419e-06
-  6 109.47 0.000411278
----------------- Step    20000 ----- CPU =     70.2822 (sec) ----------------
-TotEng   =     -3309.9311 KinEng   =       634.0117 Temp     =       292.7034 
-PotEng   =     -3943.9428 E_bond   =         0.6549 E_angle  =         1.2339 
-E_dihed  =         1.4649 E_impro  =         0.0000 E_vdwl   =       766.6046 
-E_coul   =     14936.4086 E_long   =    -19650.3097 Press    =       214.5901 
-Volume   =     11091.3747 
-SHAKE stats (type/ave/delta) on step 25000
-  2 1.09004 9.44767e-07
-  4 0.945034 0
-  5 1.00004 7.71601e-06
-  6 109.47 0.000758835
----------------- Step    25000 ----- CPU =     88.1768 (sec) ----------------
-TotEng   =     -3338.0595 KinEng   =       640.1397 Temp     =       295.5325 
-PotEng   =     -3978.1992 E_bond   =         0.0661 E_angle  =         3.7442 
-E_dihed  =         0.8700 E_impro  =         0.0000 E_vdwl   =       775.9187 
-E_coul   =     14890.8203 E_long   =    -19649.6185 Press    =       423.7909 
-Volume   =     10944.7617 
-SHAKE stats (type/ave/delta) on step 30000
-  2 1.09007 4.21852e-07
-  4 0.945056 0
-  5 1.00006 9.44963e-06
-  6 109.47 0.000665256
----------------- Step    30000 ----- CPU =    105.7526 (sec) ----------------
-TotEng   =     -3391.5598 KinEng   =       616.2131 Temp     =       284.4863 
-PotEng   =     -4007.7729 E_bond   =         0.3056 E_angle  =         2.1883 
-E_dihed  =         0.7246 E_impro  =         0.0000 E_vdwl   =       754.9919 
-E_coul   =     14885.3389 E_long   =    -19651.3222 Press    =      -662.2072 
-Volume   =     11061.7817 
-SHAKE stats (type/ave/delta) on step 35000
-  2 1.08996 3.26781e-07
-  4 0.944964 0
-  5 0.999963 3.9358e-06
-  6 109.47 0.000373719
----------------- Step    35000 ----- CPU =    123.7341 (sec) ----------------
-TotEng   =     -3358.6341 KinEng   =       631.8835 Temp     =       291.7208 
-PotEng   =     -3990.5175 E_bond   =         0.2743 E_angle  =         4.7829 
-E_dihed  =         0.9861 E_impro  =         0.0000 E_vdwl   =       789.7555 
-E_coul   =     14864.3189 E_long   =    -19650.6352 Press    =        41.6126 
-Volume   =     11256.4284 
-SHAKE stats (type/ave/delta) on step 40000
-  2 1.08994 1.46769e-07
-  4 0.944945 0
-  5 0.999942 7.93499e-06
-  6 109.47 0.0007454
----------------- Step    40000 ----- CPU =    141.4525 (sec) ----------------
-TotEng   =     -3351.1067 KinEng   =       639.0888 Temp     =       295.0473 
-PotEng   =     -3990.1954 E_bond   =         0.3839 E_angle  =         1.7442 
-E_dihed  =         0.0891 E_impro  =         0.0000 E_vdwl   =       725.4727 
-E_coul   =     14934.0757 E_long   =    -19651.9610 Press    =      -526.9546 
-Volume   =     10908.5939 
-SHAKE stats (type/ave/delta) on step 45000
-  2 1.09003 3.51262e-07
-  4 0.945027 0
-  5 1.00003 5.21681e-06
-  6 109.47 0.000455042
----------------- Step    45000 ----- CPU =    159.1290 (sec) ----------------
-TotEng   =     -3311.0759 KinEng   =       650.4957 Temp     =       300.3135 
-PotEng   =     -3961.5715 E_bond   =         0.0533 E_angle  =         2.2809 
-E_dihed  =         1.0644 E_impro  =         0.0000 E_vdwl   =       787.3174 
-E_coul   =     14898.9505 E_long   =    -19651.2380 Press    =       780.4593 
-Volume   =     10928.0661 
-SHAKE stats (type/ave/delta) on step 50000
-  2 1.09003 1.55424e-06
-  4 0.945026 0
-  5 1.00003 5.91747e-06
-  6 109.47 0.000496714
----------------- Step    50000 ----- CPU =    176.9750 (sec) ----------------
-TotEng   =     -3405.5296 KinEng   =       605.1197 Temp     =       279.3649 
-PotEng   =     -4010.6493 E_bond   =         0.1066 E_angle  =         3.1506 
-E_dihed  =         0.8105 E_impro  =         0.0000 E_vdwl   =       713.9830 
-E_coul   =     14920.1399 E_long   =    -19648.8399 Press    =      -986.0807 
-Volume   =     10836.7154 
-SHAKE stats (type/ave/delta) on step 55000
-  2 1.08984 2.70595e-07
-  4 0.944865 0
-  5 0.999858 4.88512e-06
-  6 109.47 0.000381783
----------------- Step    55000 ----- CPU =    195.0021 (sec) ----------------
-TotEng   =     -3335.7217 KinEng   =       661.9364 Temp     =       305.5954 
-PotEng   =     -3997.6581 E_bond   =         0.0220 E_angle  =         4.3308 
-E_dihed  =         0.9005 E_impro  =         0.0000 E_vdwl   =       779.9565 
-E_coul   =     14868.1627 E_long   =    -19651.0306 Press    =       413.5567 
-Volume   =     10844.9303 
-SHAKE stats (type/ave/delta) on step 60000
-  2 1.08999 5.97122e-07
-  4 0.944996 0
-  5 0.999997 6.03831e-06
-  6 109.47 0.000686328
----------------- Step    60000 ----- CPU =    212.3697 (sec) ----------------
-TotEng   =     -3327.0969 KinEng   =       660.0552 Temp     =       304.7269 
-PotEng   =     -3987.1521 E_bond   =         0.8225 E_angle  =         5.6257 
-E_dihed  =         0.5016 E_impro  =         0.0000 E_vdwl   =       740.6608 
-E_coul   =     14912.5846 E_long   =    -19647.3472 Press    =      -473.2737 
-Volume   =     11096.9871 
-SHAKE stats (type/ave/delta) on step 65000
-  2 1.09007 8.25332e-07
-  4 0.94506 0
-  5 1.00006 7.0045e-06
-  6 109.47 0.000583107
----------------- Step    65000 ----- CPU =    229.9318 (sec) ----------------
-TotEng   =     -3408.2167 KinEng   =       612.6880 Temp     =       282.8589 
-PotEng   =     -4020.9047 E_bond   =         0.8594 E_angle  =         6.5944 
-E_dihed  =         1.6574 E_impro  =         0.0000 E_vdwl   =       768.4024 
-E_coul   =     14852.1041 E_long   =    -19650.5225 Press    =      -188.4155 
-Volume   =     10978.7646 
-SHAKE stats (type/ave/delta) on step 70000
-  2 1.09009 8.5687e-07
-  4 0.945078 0
-  5 1.00008 7.76019e-06
-  6 109.47 0.000550077
----------------- Step    70000 ----- CPU =    247.2927 (sec) ----------------
-TotEng   =     -3390.7158 KinEng   =       668.6482 Temp     =       308.6940 
-PotEng   =     -4059.3640 E_bond   =         2.0285 E_angle  =         3.5723 
-E_dihed  =         0.1116 E_impro  =         0.0000 E_vdwl   =       824.1538 
-E_coul   =     14760.0387 E_long   =    -19649.2689 Press    =       638.7814 
-Volume   =     10909.0596 
-SHAKE stats (type/ave/delta) on step 75000
-  2 1.08992 3.92282e-06
-  4 0.944932 0
-  5 0.999928 9.85224e-06
-  6 109.47 0.000806091
----------------- Step    75000 ----- CPU =    264.6733 (sec) ----------------
-TotEng   =     -3326.3563 KinEng   =       660.6461 Temp     =       304.9996 
-PotEng   =     -3987.0023 E_bond   =         0.4199 E_angle  =         4.3101 
-E_dihed  =         0.9664 E_impro  =         0.0000 E_vdwl   =       709.1912 
-E_coul   =     14943.2447 E_long   =    -19645.1346 Press    =     -1045.4865 
-Volume   =     11010.7935 
-SHAKE stats (type/ave/delta) on step 80000
-  2 1.08989 1.41585e-06
-  4 0.944904 0
-  5 0.9999 7.51051e-06
-  6 109.47 0.000612755
----------------- Step    80000 ----- CPU =    282.0190 (sec) ----------------
-TotEng   =     -3309.1676 KinEng   =       659.4792 Temp     =       304.4609 
-PotEng   =     -3968.6468 E_bond   =         2.0108 E_angle  =         5.7642 
-E_dihed  =         0.3411 E_impro  =         0.0000 E_vdwl   =       777.5091 
-E_coul   =     14895.8826 E_long   =    -19650.1546 Press    =       242.6489 
-Volume   =     11001.1983 
-SHAKE stats (type/ave/delta) on step 85000
-  2 1.08996 2.96327e-06
-  4 0.944961 0
-  5 0.99996 8.41247e-06
-  6 109.47 0.000701393
----------------- Step    85000 ----- CPU =    299.3496 (sec) ----------------
-TotEng   =     -3384.0361 KinEng   =       618.2097 Temp     =       285.4081 
-PotEng   =     -4002.2458 E_bond   =         1.3690 E_angle  =         5.1838 
-E_dihed  =         0.4598 E_impro  =         0.0000 E_vdwl   =       747.0303 
-E_coul   =     14893.7266 E_long   =    -19650.0153 Press    =      -353.8847 
-Volume   =     10934.6493 
-SHAKE stats (type/ave/delta) on step 90000
-  2 1.09002 1.24769e-06
-  4 0.945015 0
-  5 1.00002 6.08765e-06
-  6 109.47 0.000520392
----------------- Step    90000 ----- CPU =    316.4494 (sec) ----------------
-TotEng   =     -3382.1917 KinEng   =       651.2562 Temp     =       300.6646 
-PotEng   =     -4033.4479 E_bond   =         0.6709 E_angle  =         6.8962 
-E_dihed  =         0.1998 E_impro  =         0.0000 E_vdwl   =       780.5830 
-E_coul   =     14827.2431 E_long   =    -19649.0409 Press    =        16.2704 
-Volume   =     11043.7827 
-SHAKE stats (type/ave/delta) on step 95000
-  2 1.08994 7.76933e-07
-  4 0.944947 0
-  5 0.999945 5.97197e-06
-  6 109.47 0.000487747
----------------- Step    95000 ----- CPU =    333.3476 (sec) ----------------
-TotEng   =     -3354.6839 KinEng   =       629.3995 Temp     =       290.5741 
-PotEng   =     -3984.0834 E_bond   =         1.5087 E_angle  =         4.0078 
-E_dihed  =         1.3620 E_impro  =         0.0000 E_vdwl   =       771.4224 
-E_coul   =     14887.2213 E_long   =    -19649.6055 Press    =        43.3436 
-Volume   =     10885.3772 
-SHAKE stats (type/ave/delta) on step 100000
-  2 1.08993 2.38655e-06
-  4 0.944939 0
-  5 0.999936 8.40877e-06
-  6 109.47 0.000774383
----------------- Step   100000 ----- CPU =    350.3976 (sec) ----------------
-TotEng   =     -3368.4117 KinEng   =       634.6483 Temp     =       292.9973 
-PotEng   =     -4003.0599 E_bond   =         3.5802 E_angle  =         4.0412 
-E_dihed  =         1.5829 E_impro  =         0.0000 E_vdwl   =       808.6192 
-E_coul   =     14826.3345 E_long   =    -19647.2178 Press    =      1077.8095 
-Volume   =     10993.9730 
-SHAKE stats (type/ave/delta) on step 105000
-  2 1.08989 1.07731e-06
-  4 0.944904 0
-  5 0.999899 3.53588e-06
-  6 109.47 0.000363903
----------------- Step   105000 ----- CPU =    367.4755 (sec) ----------------
-TotEng   =     -3347.7531 KinEng   =       645.0285 Temp     =       297.7895 
-PotEng   =     -3992.7815 E_bond   =         0.1983 E_angle  =         2.0272 
-E_dihed  =         1.4923 E_impro  =         0.0000 E_vdwl   =       762.4437 
-E_coul   =     14890.3386 E_long   =    -19649.2816 Press    =       -61.7665 
-Volume   =     11123.6463 
-SHAKE stats (type/ave/delta) on step 110000
-  2 1.08991 6.82986e-07
-  4 0.944919 0
-  5 0.999915 3.9066e-06
-  6 109.47 0.00040522
----------------- Step   110000 ----- CPU =    384.4230 (sec) ----------------
-TotEng   =     -3316.4516 KinEng   =       648.9796 Temp     =       299.6136 
-PotEng   =     -3965.4312 E_bond   =         0.3206 E_angle  =         3.0437 
-E_dihed  =         0.7646 E_impro  =         0.0000 E_vdwl   =       783.9336 
-E_coul   =     14897.9694 E_long   =    -19651.4631 Press    =       383.9889 
-Volume   =     11111.1625 
-SHAKE stats (type/ave/delta) on step 115000
-  2 1.09002 2.02903e-06
-  4 0.945013 0
-  5 1.00001 6.82439e-06
-  6 109.47 0.000650583
----------------- Step   115000 ----- CPU =    401.6128 (sec) ----------------
-TotEng   =     -3293.3012 KinEng   =       690.5597 Temp     =       318.8098 
-PotEng   =     -3983.8610 E_bond   =         0.1719 E_angle  =         5.9061 
-E_dihed  =         0.0690 E_impro  =         0.0000 E_vdwl   =       764.2629 
-E_coul   =     14896.0334 E_long   =    -19650.3043 Press    =       381.4598 
-Volume   =     10797.4638 
-SHAKE stats (type/ave/delta) on step 120000
-  2 1.09004 6.77706e-07
-  4 0.945036 0
-  5 1.00004 4.74544e-06
-  6 109.47 0.000427904
----------------- Step   120000 ----- CPU =    418.6131 (sec) ----------------
-TotEng   =     -3369.6446 KinEng   =       651.4555 Temp     =       300.7566 
-PotEng   =     -4021.1001 E_bond   =         1.6510 E_angle  =         5.3099 
-E_dihed  =         0.6253 E_impro  =         0.0000 E_vdwl   =       751.0759 
-E_coul   =     14870.9262 E_long   =    -19650.6884 Press    =      -428.2295 
-Volume   =     11043.9712 
-SHAKE stats (type/ave/delta) on step 125000
-  2 1.09 3.83817e-06
-  4 0.945 0
-  5 1 6.45836e-06
-  6 109.47 0.000698506
----------------- Step   125000 ----- CPU =    435.7319 (sec) ----------------
-TotEng   =     -3301.3982 KinEng   =       646.4921 Temp     =       298.4652 
-PotEng   =     -3947.8903 E_bond   =         0.6267 E_angle  =         6.0742 
-E_dihed  =         0.4229 E_impro  =         0.0000 E_vdwl   =       714.0721 
-E_coul   =     14982.2247 E_long   =    -19651.3109 Press    =      -490.0232 
-Volume   =     10941.1052 
-SHAKE stats (type/ave/delta) on step 130000
-  2 1.09006 1.6549e-06
-  4 0.945053 0
-  5 1.00006 6.21817e-06
-  6 109.47 0.000533381
----------------- Step   130000 ----- CPU =    452.7258 (sec) ----------------
-TotEng   =     -3420.6850 KinEng   =       599.3010 Temp     =       276.6785 
-PotEng   =     -4019.9860 E_bond   =         2.2410 E_angle  =         3.3364 
-E_dihed  =         0.4715 E_impro  =         0.0000 E_vdwl   =       735.6483 
-E_coul   =     14887.0377 E_long   =    -19648.7210 Press    =      -741.5765 
-Volume   =     10837.9588 
-SHAKE stats (type/ave/delta) on step 135000
-  2 1.08991 3.15978e-06
-  4 0.944916 0
-  5 0.999915 9.78139e-06
-  6 109.47 0.000801012
----------------- Step   135000 ----- CPU =    469.8922 (sec) ----------------
-TotEng   =     -3392.1878 KinEng   =       641.7313 Temp     =       296.2673 
-PotEng   =     -4033.9192 E_bond   =         1.4786 E_angle  =         4.7596 
-E_dihed  =         0.1500 E_impro  =         0.0000 E_vdwl   =       807.6927 
-E_coul   =     14800.7139 E_long   =    -19648.7140 Press    =       980.1387 
-Volume   =     10767.9524 
-SHAKE stats (type/ave/delta) on step 140000
-  2 1.08994 1.74402e-07
-  4 0.944949 0
-  5 0.999947 4.43585e-06
-  6 109.47 0.000406818
----------------- Step   140000 ----- CPU =    486.8755 (sec) ----------------
-TotEng   =     -3273.9320 KinEng   =       662.9852 Temp     =       306.0795 
-PotEng   =     -3936.9172 E_bond   =         0.8083 E_angle  =         3.9908 
-E_dihed  =         0.2723 E_impro  =         0.0000 E_vdwl   =       713.2497 
-E_coul   =     14994.4545 E_long   =    -19649.6927 Press    =      -830.5314 
-Volume   =     11001.1616 
-SHAKE stats (type/ave/delta) on step 145000
-  2 1.09002 2.43032e-06
-  4 0.945017 0
-  5 1.00002 8.24299e-06
-  6 109.47 0.000529566
----------------- Step   145000 ----- CPU =    504.6737 (sec) ----------------
-TotEng   =     -3340.6528 KinEng   =       659.9184 Temp     =       304.6637 
-PotEng   =     -4000.5713 E_bond   =         2.4279 E_angle  =         3.3008 
-E_dihed  =         0.2371 E_impro  =         0.0000 E_vdwl   =       729.5639 
-E_coul   =     14913.5256 E_long   =    -19649.6266 Press    =     -1026.7070 
-Volume   =     10960.0590 
-SHAKE stats (type/ave/delta) on step 150000
-  2 1.0899 4.57602e-08
-  4 0.944911 0
-  5 0.999907 4.07138e-06
-  6 109.47 0.000325138
----------------- Step   150000 ----- CPU =    522.3080 (sec) ----------------
-TotEng   =     -3341.6702 KinEng   =       657.1387 Temp     =       303.3804 
-PotEng   =     -3998.8089 E_bond   =         0.7359 E_angle  =         1.7851 
-E_dihed  =         1.3124 E_impro  =         0.0000 E_vdwl   =       777.8366 
-E_coul   =     14870.1765 E_long   =    -19650.6554 Press    =       412.0281 
-Volume   =     10688.6866 
-SHAKE stats (type/ave/delta) on step 155000
-  2 1.09007 4.01621e-06
-  4 0.945063 0
-  5 1.00007 9.4019e-06
-  6 109.47 0.000988707
----------------- Step   155000 ----- CPU =    539.6349 (sec) ----------------
-TotEng   =     -3268.1824 KinEng   =       685.9467 Temp     =       316.6801 
-PotEng   =     -3954.1291 E_bond   =         0.1634 E_angle  =         4.2250 
-E_dihed  =         0.5435 E_impro  =         0.0000 E_vdwl   =       804.9119 
-E_coul   =     14885.2183 E_long   =    -19649.1912 Press    =      1106.1563 
-Volume   =     10881.4114 
-SHAKE stats (type/ave/delta) on step 160000
-  2 1.08999 2.40679e-07
-  4 0.944989 1.66533e-15
-  5 0.999989 3.64342e-06
-  6 109.47 0.000393227
----------------- Step   160000 ----- CPU =    557.0349 (sec) ----------------
-TotEng   =     -3344.2221 KinEng   =       649.9582 Temp     =       300.0654 
-PotEng   =     -3994.1803 E_bond   =         0.1200 E_angle  =         2.9921 
-E_dihed  =         0.7391 E_impro  =         0.0000 E_vdwl   =       732.8519 
-E_coul   =     14919.1011 E_long   =    -19649.9845 Press    =     -1094.8825 
-Volume   =     11217.2060 
-SHAKE stats (type/ave/delta) on step 165000
-  2 1.08996 3.09856e-07
-  4 0.944963 0
-  5 0.999962 4.81445e-06
-  6 109.47 0.000430668
----------------- Step   165000 ----- CPU =    574.8094 (sec) ----------------
-TotEng   =     -3372.7946 KinEng   =       634.9163 Temp     =       293.1210 
-PotEng   =     -4007.7109 E_bond   =         0.0183 E_angle  =         2.5214 
-E_dihed  =         0.2068 E_impro  =         0.0000 E_vdwl   =       795.1565 
-E_coul   =     14844.9702 E_long   =    -19650.5841 Press    =       772.6463 
-Volume   =     10815.0042 
-SHAKE stats (type/ave/delta) on step 170000
-  2 1.09014 8.41431e-06
-  4 0.945123 0
-  5 1.00013 1.75283e-05
-  6 109.47 0.00194594
----------------- Step   170000 ----- CPU =    592.6729 (sec) ----------------
-TotEng   =     -3293.0110 KinEng   =       674.3151 Temp     =       311.3102 
-PotEng   =     -3967.3261 E_bond   =         1.1090 E_angle  =         1.5340 
-E_dihed  =         0.0839 E_impro  =         0.0000 E_vdwl   =       755.1740 
-E_coul   =     14924.5198 E_long   =    -19649.7467 Press    =       -12.4336 
-Volume   =     11042.2954 
-SHAKE stats (type/ave/delta) on step 175000
-  2 1.09005 2.8015e-07
-  4 0.945044 0
-  5 1.00005 4.1323e-06
-  6 109.47 0.00037117
----------------- Step   175000 ----- CPU =    610.1957 (sec) ----------------
-TotEng   =     -3354.9597 KinEng   =       658.8993 Temp     =       304.1932 
-PotEng   =     -4013.8590 E_bond   =         0.0548 E_angle  =         4.1504 
-E_dihed  =         1.7996 E_impro  =         0.0000 E_vdwl   =       778.6539 
-E_coul   =     14850.5151 E_long   =    -19649.0328 Press    =        85.1879 
-Volume   =     10887.5972 
-SHAKE stats (type/ave/delta) on step 180000
-  2 1.0899 3.43169e-07
-  4 0.944911 0
-  5 0.999907 4.10871e-06
-  6 109.47 0.00039223
----------------- Step   180000 ----- CPU =    627.4370 (sec) ----------------
-TotEng   =     -3388.2749 KinEng   =       627.9050 Temp     =       289.8841 
-PotEng   =     -4016.1799 E_bond   =         0.1967 E_angle  =         4.0101 
-E_dihed  =         0.2173 E_impro  =         0.0000 E_vdwl   =       826.4748 
-E_coul   =     14803.9250 E_long   =    -19651.0038 Press    =       732.6438 
-Volume   =     11096.3903 
-SHAKE stats (type/ave/delta) on step 185000
-  2 1.08995 1.11857e-06
-  4 0.944959 0
-  5 0.999957 7.67936e-06
-  6 109.47 0.00074596
----------------- Step   185000 ----- CPU =    644.5506 (sec) ----------------
-TotEng   =     -3303.4276 KinEng   =       689.2313 Temp     =       318.1965 
-PotEng   =     -3992.6589 E_bond   =         0.0279 E_angle  =         4.4099 
-E_dihed  =         0.1738 E_impro  =         0.0000 E_vdwl   =       768.3534 
-E_coul   =     14883.1164 E_long   =    -19648.7403 Press    =       421.9794 
-Volume   =     10698.9744 
-SHAKE stats (type/ave/delta) on step 190000
-  2 1.08998 2.00377e-07
-  4 0.944979 0
-  5 0.999979 5.65583e-06
-  6 109.47 0.000413439
----------------- Step   190000 ----- CPU =    661.9382 (sec) ----------------
-TotEng   =     -3395.0549 KinEng   =       655.7597 Temp     =       302.7437 
-PotEng   =     -4050.8145 E_bond   =         0.3446 E_angle  =         0.9518 
-E_dihed  =         1.1669 E_impro  =         0.0000 E_vdwl   =       757.1329 
-E_coul   =     14840.5175 E_long   =    -19650.9282 Press    =      -394.6404 
-Volume   =     10945.8486 
-SHAKE stats (type/ave/delta) on step 195000
-  2 1.08988 1.81693e-07
-  4 0.944896 0
-  5 0.999891 4.43252e-06
-  6 109.47 0.000479856
----------------- Step   195000 ----- CPU =    679.5140 (sec) ----------------
-TotEng   =     -3293.3679 KinEng   =       648.5055 Temp     =       299.3947 
-PotEng   =     -3941.8734 E_bond   =         0.0128 E_angle  =         3.4588 
-E_dihed  =         0.2560 E_impro  =         0.0000 E_vdwl   =       757.1539 
-E_coul   =     14946.9551 E_long   =    -19649.7102 Press    =       229.8832 
-Volume   =     11079.8726 
-SHAKE stats (type/ave/delta) on step 200000
-  2 1.08993 1.66399e-06
-  4 0.944939 0
-  5 0.999936 1.72712e-05
-  6 109.47 0.00141545
----------------- Step   200000 ----- CPU =    696.8840 (sec) ----------------
-TotEng   =     -3307.7067 KinEng   =       675.3858 Temp     =       311.8045 
-PotEng   =     -3983.0924 E_bond   =         0.7590 E_angle  =         3.1780 
-E_dihed  =         1.1897 E_impro  =         0.0000 E_vdwl   =       736.7625 
-E_coul   =     14925.2654 E_long   =    -19650.2470 Press    =      -824.5920 
-Volume   =     11244.9094 
-SHAKE stats (type/ave/delta) on step 205000
-  2 1.0899 1.73113e-07
-  4 0.944912 0
-  5 0.999909 4.50848e-06
-  6 109.47 0.000407986
----------------- Step   205000 ----- CPU =    714.3914 (sec) ----------------
-TotEng   =     -3365.3500 KinEng   =       642.9188 Temp     =       296.8155 
-PotEng   =     -4008.2687 E_bond   =         0.3066 E_angle  =         3.2040 
-E_dihed  =         1.5316 E_impro  =         0.0000 E_vdwl   =       729.2433 
-E_coul   =     14907.7453 E_long   =    -19650.2995 Press    =     -1006.1199 
-Volume   =     11051.4361 
-SHAKE stats (type/ave/delta) on step 210000
-  2 1.09011 1.03048e-06
-  4 0.945095 0
-  5 1.0001 5.9152e-06
-  6 109.47 0.000527031
----------------- Step   210000 ----- CPU =    731.8478 (sec) ----------------
-TotEng   =     -3356.7102 KinEng   =       623.0210 Temp     =       287.6293 
-PotEng   =     -3979.7312 E_bond   =         1.1008 E_angle  =         3.0091 
-E_dihed  =         1.8701 E_impro  =         0.0000 E_vdwl   =       789.1019 
-E_coul   =     14872.4863 E_long   =    -19647.2994 Press    =        42.8426 
-Volume   =     11288.2512 
-SHAKE stats (type/ave/delta) on step 215000
-  2 1.08997 7.37669e-07
-  4 0.944973 0
-  5 0.999972 6.22719e-06
-  6 109.47 0.00057019
----------------- Step   215000 ----- CPU =    749.2805 (sec) ----------------
-TotEng   =     -3373.5417 KinEng   =       630.8001 Temp     =       291.2207 
-PotEng   =     -4004.3418 E_bond   =         1.2056 E_angle  =         2.8841 
-E_dihed  =         0.2994 E_impro  =         0.0000 E_vdwl   =       780.6936 
-E_coul   =     14859.8421 E_long   =    -19649.2666 Press    =        97.5072 
-Volume   =     10874.8490 
-SHAKE stats (type/ave/delta) on step 220000
-  2 1.09001 1.13377e-06
-  4 0.945005 0
-  5 1.00001 4.91932e-06
-  6 109.47 0.000467838
----------------- Step   220000 ----- CPU =    767.1633 (sec) ----------------
-TotEng   =     -3294.0388 KinEng   =       633.5485 Temp     =       292.4895 
-PotEng   =     -3927.5872 E_bond   =         0.8088 E_angle  =         3.2398 
-E_dihed  =         1.1405 E_impro  =         0.0000 E_vdwl   =       756.2711 
-E_coul   =     14961.1384 E_long   =    -19650.1858 Press    =       491.8207 
-Volume   =     10920.5141 
-SHAKE stats (type/ave/delta) on step 225000
-  2 1.09006 8.37672e-07
-  4 0.945049 0
-  5 1.00005 7.41365e-06
-  6 109.47 0.000525007
----------------- Step   225000 ----- CPU =    784.8188 (sec) ----------------
-TotEng   =     -3323.9482 KinEng   =       659.5207 Temp     =       304.4801 
-PotEng   =     -3983.4689 E_bond   =         1.0264 E_angle  =         3.1200 
-E_dihed  =         0.0867 E_impro  =         0.0000 E_vdwl   =       769.4208 
-E_coul   =     14891.8960 E_long   =    -19649.0188 Press    =       287.4650 
-Volume   =     10942.1884 
-SHAKE stats (type/ave/delta) on step 230000
-  2 1.08994 2.92846e-06
-  4 0.944949 0
-  5 0.999949 6.90733e-06
-  6 109.47 0.000672505
----------------- Step   230000 ----- CPU =    802.1736 (sec) ----------------
-TotEng   =     -3386.2074 KinEng   =       632.9638 Temp     =       292.2196 
-PotEng   =     -4019.1712 E_bond   =         0.5513 E_angle  =         3.2446 
-E_dihed  =         0.7565 E_impro  =         0.0000 E_vdwl   =       755.4762 
-E_coul   =     14869.4456 E_long   =    -19648.6455 Press    =      -401.1553 
-Volume   =     10881.5598 
-SHAKE stats (type/ave/delta) on step 235000
-  2 1.09005 8.74549e-07
-  4 0.945039 0
-  5 1.00004 4.94114e-06
-  6 109.47 0.000437547
----------------- Step   235000 ----- CPU =    819.8329 (sec) ----------------
-TotEng   =     -3325.2761 KinEng   =       660.6420 Temp     =       304.9978 
-PotEng   =     -3985.9182 E_bond   =         0.9090 E_angle  =         5.4092 
-E_dihed  =         0.2258 E_impro  =         0.0000 E_vdwl   =       796.4323 
-E_coul   =     14860.0439 E_long   =    -19648.9384 Press    =       528.8893 
-Volume   =     11130.2898 
-SHAKE stats (type/ave/delta) on step 240000
-  2 1.08995 9.41274e-07
-  4 0.944956 0
-  5 0.999954 4.07025e-06
-  6 109.47 0.000443571
----------------- Step   240000 ----- CPU =    837.2756 (sec) ----------------
-TotEng   =     -3389.8405 KinEng   =       604.2296 Temp     =       278.9539 
-PotEng   =     -3994.0701 E_bond   =         0.1129 E_angle  =         2.9940 
-E_dihed  =         0.5267 E_impro  =         0.0000 E_vdwl   =       758.6451 
-E_coul   =     14892.3272 E_long   =    -19648.6759 Press    =      -112.5666 
-Volume   =     10888.7557 
-SHAKE stats (type/ave/delta) on step 245000
-  2 1.08996 7.21929e-07
-  4 0.944965 0
-  5 0.999964 9.01051e-06
-  6 109.47 0.0010099
----------------- Step   245000 ----- CPU =    854.8076 (sec) ----------------
-TotEng   =     -3356.6324 KinEng   =       649.4467 Temp     =       299.8292 
-PotEng   =     -4006.0791 E_bond   =         0.3144 E_angle  =         3.5791 
-E_dihed  =         1.1641 E_impro  =         0.0000 E_vdwl   =       747.2695 
-E_coul   =     14891.0073 E_long   =    -19649.4134 Press    =      -568.8098 
-Volume   =     11074.3666 
-SHAKE stats (type/ave/delta) on step 250000
-  2 1.08997 9.29215e-07
-  4 0.944974 0
-  5 0.999973 4.8169e-06
-  6 109.47 0.000437315
----------------- Step   250000 ----- CPU =    872.2774 (sec) ----------------
-TotEng   =     -3371.0686 KinEng   =       655.6766 Temp     =       302.7054 
-PotEng   =     -4026.7451 E_bond   =         0.6724 E_angle  =         0.9161 
-E_dihed  =         0.2479 E_impro  =         0.0000 E_vdwl   =       808.3090 
-E_coul   =     14813.4853 E_long   =    -19650.3758 Press    =      1081.5254 
-Volume   =     10656.4564 
-Loop time of 872.277 on 6 procs for 250000 steps with 1090 atoms
-
-Pair  time (%) = 426.087 (48.8476)
-Bond  time (%) = 1.39551 (0.159984)
-Kspce time (%) = 142.59 (16.3469)
-Neigh time (%) = 68.3275 (7.83323)
-Comm  time (%) = 75.956 (8.70778)
-Outpt time (%) = 0.00318527 (0.000365167)
-Other time (%) = 157.918 (18.1041)
-
-Nlocal:    181.667 ave 198 max 165 min
-Histogram: 1 1 0 1 0 0 1 0 1 1
-Nghost:    4980.33 ave 5018 max 4934 min
-Histogram: 1 0 0 1 0 0 3 0 0 1
-Neighs:    67120.2 ave 77161 max 60922 min
-Histogram: 2 0 1 0 1 1 0 0 0 1
-
-Total # of neighbors = 402721
-Ave neighs/atom = 369.469
-Ave special neighs/atom = 2.05872
-Neighbor list builds = 20601
-Dangerous builds = 3238
-reset_timestep 0
-
-
-variable lambda equal ramp(0.0,1.0)
-variable minusl equal 1.0-v_lambda
-variable q1 equal  0.145*v_lambda-0.180*(1.0-v_lambda)
-variable q2 equal -0.180*(1.0-v_lambda)
-variable q3 equal  0.060*(1.0-v_lambda)
-variable q4 equal  0.040*v_lambda+0.060*(1.0-v_lambda)
-variable q5 equal -0.683*v_lambda
-variable q6 equal  0.418*v_lambda
-
-fix fADAPT all adapt/fep 125000     pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusl     pair lj/cut/coul/long/soft lambda 3 4 v_minusl     pair lj/cut/coul/long/soft lambda 4 6 v_lambda     pair lj/cut/coul/long/soft lambda 5*6 7*8 v_lambda     atom charge 1 v_q1     atom charge 2 v_q2     atom charge 3 v_q3     atom charge 4 v_q4     atom charge 5 v_q5     atom charge 6 v_q6     after yes
-
-variable dlambda equal 0.002
-variable minusdl equal -0.002
-variable dq1 equal  0.145*v_dlambda+0.180*v_dlambda
-variable dq2 equal  0.180*v_dlambda
-variable dq3 equal -0.060*v_dlambda
-variable dq4 equal  0.040*v_dlambda-0.060*v_dlambda
-variable dq5 equal -0.683*v_dlambda
-variable dq6 equal  0.418*v_dlambda
-
-compute cFEP all fep ${temp}     pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusdl     pair lj/cut/coul/long/soft lambda 3 4 v_minusdl     pair lj/cut/coul/long/soft lambda 4 6 v_dlambda     pair lj/cut/coul/long/soft lambda 5*6 7*8 v_dlambda     atom charge 1 v_dq1     atom charge 2 v_dq2     atom charge 3 v_dq3     atom charge 4 v_dq4     atom charge 5 v_dq5     atom charge 6 v_dq6
-compute cFEP all fep 300     pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusdl     pair lj/cut/coul/long/soft lambda 3 4 v_minusdl     pair lj/cut/coul/long/soft lambda 4 6 v_dlambda     pair lj/cut/coul/long/soft lambda 5*6 7*8 v_dlambda     atom charge 1 v_dq1     atom charge 2 v_dq2     atom charge 3 v_dq3     atom charge 4 v_dq4     atom charge 5 v_dq5     atom charge 6 v_dq6
-
-fix fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fdti01.lmp
-
-# compute cRDF all rdf 100 1 1
-# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector
-
-compute cMSD all msd
-fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
-fix fMSD all ave/time 1 1 25000 c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
-
-dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
-dump dCONF all custom 25000 dump.lammpstrj id mol type element x y z ix iy iz
-dump_modify dCONF element C C H H O H H O
-
-# restart ${nrestart} restart.*.lmp
-
-run ${nsteps}
-run 2500000
-PPPM initialization ...
-  G vector (1/distance) = 0.26831
-  grid = 12 12 12
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.0252954
-  estimated relative force accuracy = 7.61763e-05
-  using double precision FFTs
-  3d grid and FFT values/proc = 2717 288
-FEP settings ...
-  temperature = 300.000000
-  tail no
-  lj/cut/coul/long/soft lambda 2-3 7-8
-  lj/cut/coul/long/soft lambda 3-3 4-4
-  lj/cut/coul/long/soft lambda 4-4 6-6
-  lj/cut/coul/long/soft lambda 5-6 7-8
-  1-1 charge
-  2-2 charge
-  3-3 charge
-  4-4 charge
-  5-5 charge
-  6-6 charge
-SHAKE stats (type/ave/delta) on step 0
-  2 1.08997 9.29215e-07
-  4 0.944974 0
-  5 0.999973 4.8169e-06
-  6 109.47 0.000437315
-Memory usage per processor = 10.4991 Mbytes
----------------- Step        0 ----- CPU =      0.0000 (sec) ----------------
-TotEng   =     -3371.0135 KinEng   =       655.6766 Temp     =       302.7054 
-PotEng   =     -4026.6900 E_bond   =         0.6724 E_angle  =         0.9161 
-E_dihed  =         0.2479 E_impro  =         0.0000 E_vdwl   =       808.3090 
-E_coul   =     14675.3252 E_long   =    -19512.1606 Press    =      1080.5991 
-Volume   =     10656.4564 
-SHAKE stats (type/ave/delta) on step 5000
-  2 1.09 1.16691e-07
-  4 0.945002 0
-  5 1 4.05557e-06
-  6 109.47 0.000387944
----------------- Step     5000 ----- CPU =     15.9317 (sec) ----------------
-TotEng   =     -3397.2891 KinEng   =       620.6703 Temp     =       286.5441 
-PotEng   =     -4017.9594 E_bond   =         0.3173 E_angle  =         2.4182 
-E_dihed  =         0.5160 E_impro  =         0.0000 E_vdwl   =       785.9697 
-E_coul   =     14704.1222 E_long   =    -19511.3029 Press    =       273.1344 
-Volume   =     10905.7013 
-SHAKE stats (type/ave/delta) on step 10000
-  2 1.08994 1.64381e-06
-  4 0.94495 0
-  5 0.999949 1.06989e-05
-  6 109.47 0.000910004
----------------- Step    10000 ----- CPU =     31.6143 (sec) ----------------
-TotEng   =     -3353.2012 KinEng   =       647.0957 Temp     =       298.7438 
-PotEng   =     -4000.2969 E_bond   =         0.0882 E_angle  =         3.9950 
-E_dihed  =         0.2601 E_impro  =         0.0000 E_vdwl   =       711.6234 
-E_coul   =     14794.2911 E_long   =    -19510.5548 Press    =      -975.6212 
-Volume   =     10962.9108 
-SHAKE stats (type/ave/delta) on step 15000
-  2 1.09008 1.86073e-06
-  4 0.945068 0
-  5 1.00007 8.89863e-06
-  6 109.47 0.000816047
----------------- Step    15000 ----- CPU =     47.4599 (sec) ----------------
-TotEng   =     -3375.0022 KinEng   =       634.7394 Temp     =       293.0393 
-PotEng   =     -4009.7416 E_bond   =         0.1649 E_angle  =         3.9474 
-E_dihed  =         0.5600 E_impro  =         0.0000 E_vdwl   =       770.5225 
-E_coul   =     14727.6263 E_long   =    -19512.5628 Press    =      -190.2936 
-Volume   =     11012.7669 
-SHAKE stats (type/ave/delta) on step 20000
-  2 1.09004 3.16251e-06
-  4 0.945038 0
-  5 1.00004 1.08834e-05
-  6 109.47 0.000869397
----------------- Step    20000 ----- CPU =     62.9682 (sec) ----------------
-TotEng   =     -3305.3239 KinEng   =       637.3817 Temp     =       294.2592 
-PotEng   =     -3942.7057 E_bond   =         0.9438 E_angle  =         3.1662 
-E_dihed  =         1.2728 E_impro  =         0.0000 E_vdwl   =       746.2285 
-E_coul   =     14815.0488 E_long   =    -19509.3657 Press    =       -61.2623 
-Volume   =     10938.2476 
-SHAKE stats (type/ave/delta) on step 25000
-  2 1.08998 1.75947e-06
-  4 0.944984 0
-  5 0.999983 1.04349e-05
-  6 109.47 0.00100037
----------------- Step    25000 ----- CPU =     78.4144 (sec) ----------------
-TotEng   =     -3378.8569 KinEng   =       637.2787 Temp     =       294.2116 
-PotEng   =     -4016.1356 E_bond   =         1.2232 E_angle  =         2.3117 
-E_dihed  =         1.0807 E_impro  =         0.0000 E_vdwl   =       776.1811 
-E_coul   =     14713.5032 E_long   =    -19510.4355 Press    =      -445.7392 
-Volume   =     11251.0246 
-SHAKE stats (type/ave/delta) on step 30000
-  2 1.08997 1.00059e-06
-  4 0.944971 0
-  5 0.99997 6.25831e-06
-  6 109.47 0.000500862
----------------- Step    30000 ----- CPU =     95.4705 (sec) ----------------
-TotEng   =     -3328.5389 KinEng   =       635.0403 Temp     =       293.1783 
-PotEng   =     -3963.5792 E_bond   =         0.1137 E_angle  =         5.3151 
-E_dihed  =         0.7802 E_impro  =         0.0000 E_vdwl   =       770.6840 
-E_coul   =     14768.6674 E_long   =    -19509.1395 Press    =       -23.5172 
-Volume   =     11283.1327 
-SHAKE stats (type/ave/delta) on step 35000
-  2 1.09005 6.61995e-07
-  4 0.945039 0
-  5 1.00004 4.25046e-06
-  6 109.47 0.000356489
----------------- Step    35000 ----- CPU =    112.2878 (sec) ----------------
-TotEng   =     -3368.4411 KinEng   =       649.6135 Temp     =       299.9062 
-PotEng   =     -4018.0546 E_bond   =         1.1349 E_angle  =         3.6812 
-E_dihed  =         0.1828 E_impro  =         0.0000 E_vdwl   =       787.3432 
-E_coul   =     14701.5667 E_long   =    -19511.9634 Press    =       257.7123 
-Volume   =     10988.2184 
-SHAKE stats (type/ave/delta) on step 40000
-  2 1.09001 3.49842e-06
-  4 0.945004 0
-  5 1.00001 1.45157e-05
-  6 109.47 0.000787296
----------------- Step    40000 ----- CPU =    129.1415 (sec) ----------------
-TotEng   =     -3364.5836 KinEng   =       658.3412 Temp     =       303.9355 
-PotEng   =     -4022.9247 E_bond   =         0.5020 E_angle  =         3.7303 
-E_dihed  =         1.4728 E_impro  =         0.0000 E_vdwl   =       778.2012 
-E_coul   =     14705.7570 E_long   =    -19512.5882 Press    =       533.1673 
-Volume   =     10677.3422 
-SHAKE stats (type/ave/delta) on step 45000
-  2 1.09002 1.30825e-06
-  4 0.94502 0
-  5 1.00002 6.40943e-06
-  6 109.47 0.00058672
----------------- Step    45000 ----- CPU =    146.4496 (sec) ----------------
-TotEng   =     -3340.3859 KinEng   =       652.0009 Temp     =       301.0084 
-PotEng   =     -3992.3869 E_bond   =         1.2376 E_angle  =         2.8734 
-E_dihed  =         0.1264 E_impro  =         0.0000 E_vdwl   =       754.6586 
-E_coul   =     14761.1078 E_long   =    -19512.3907 Press    =       -73.9869 
-Volume   =     10785.6085 
-SHAKE stats (type/ave/delta) on step 50000
-  2 1.09001 8.84108e-07
-  4 0.945007 0
-  5 1.00001 6.02348e-06
-  6 109.47 0.000473291
----------------- Step    50000 ----- CPU =    163.5312 (sec) ----------------
-TotEng   =     -3328.9077 KinEng   =       655.4982 Temp     =       302.6230 
-PotEng   =     -3984.4059 E_bond   =         0.9214 E_angle  =         5.8033 
-E_dihed  =         0.1574 E_impro  =         0.0000 E_vdwl   =       819.8576 
-E_coul   =     14702.3622 E_long   =    -19513.5077 Press    =      1438.4696 
-Volume   =     10885.5741 
-SHAKE stats (type/ave/delta) on step 55000
-  2 1.08997 2.96419e-06
-  4 0.944975 0
-  5 0.999973 5.95482e-06
-  6 109.47 0.000621854
----------------- Step    55000 ----- CPU =    180.7398 (sec) ----------------
-TotEng   =     -3378.2283 KinEng   =       663.0962 Temp     =       306.1308 
-PotEng   =     -4041.3244 E_bond   =         0.4524 E_angle  =         0.8487 
-E_dihed  =         0.4312 E_impro  =         0.0000 E_vdwl   =       753.6032 
-E_coul   =     14715.6582 E_long   =    -19512.3180 Press    =      -530.5626 
-Volume   =     10851.4543 
-SHAKE stats (type/ave/delta) on step 60000
-  2 1.0899 8.72362e-07
-  4 0.944911 0
-  5 0.999907 3.77517e-06
-  6 109.47 0.000384255
----------------- Step    60000 ----- CPU =    197.6926 (sec) ----------------
-TotEng   =     -3383.4320 KinEng   =       652.8343 Temp     =       301.3932 
-PotEng   =     -4036.2664 E_bond   =         0.8477 E_angle  =         4.2891 
-E_dihed  =         0.2475 E_impro  =         0.0000 E_vdwl   =       796.4487 
-E_coul   =     14674.7215 E_long   =    -19512.8208 Press    =       249.3436 
-Volume   =     10968.1202 
-SHAKE stats (type/ave/delta) on step 65000
-  2 1.08989 3.59017e-06
-  4 0.944904 0
-  5 0.999896 9.65934e-06
-  6 109.47 0.000982048
----------------- Step    65000 ----- CPU =    214.7049 (sec) ----------------
-TotEng   =     -3371.3817 KinEng   =       638.9704 Temp     =       294.9927 
-PotEng   =     -4010.3521 E_bond   =         0.5107 E_angle  =         2.9775 
-E_dihed  =         0.4888 E_impro  =         0.0000 E_vdwl   =       783.6030 
-E_coul   =     14712.0976 E_long   =    -19510.0297 Press    =       176.2623 
-Volume   =     11031.5386 
-SHAKE stats (type/ave/delta) on step 70000
-  2 1.08993 6.01376e-07
-  4 0.944935 0
-  5 0.999932 3.83762e-06
-  6 109.47 0.000456032
----------------- Step    70000 ----- CPU =    231.8896 (sec) ----------------
-TotEng   =     -3431.4339 KinEng   =       639.5764 Temp     =       295.2724 
-PotEng   =     -4071.0103 E_bond   =         0.4670 E_angle  =         4.7290 
-E_dihed  =         0.2452 E_impro  =         0.0000 E_vdwl   =       776.1376 
-E_coul   =     14660.0248 E_long   =    -19512.6139 Press    =      -210.5534 
-Volume   =     10912.7477 
-SHAKE stats (type/ave/delta) on step 75000
-  2 1.08989 6.11709e-07
-  4 0.944901 0
-  5 0.999896 3.89425e-06
-  6 109.47 0.000438982
----------------- Step    75000 ----- CPU =    248.8577 (sec) ----------------
-TotEng   =     -3400.8257 KinEng   =       635.1926 Temp     =       293.2486 
-PotEng   =     -4036.0183 E_bond   =         0.6852 E_angle  =         4.4556 
-E_dihed  =         1.3601 E_impro  =         0.0000 E_vdwl   =       787.5797 
-E_coul   =     14682.8947 E_long   =    -19512.9936 Press    =        97.7090 
-Volume   =     11096.5196 
-SHAKE stats (type/ave/delta) on step 80000
-  2 1.09016 4.7194e-06
-  4 0.945139 0
-  5 1.00015 8.41451e-06
-  6 109.47 0.000796936
----------------- Step    80000 ----- CPU =    265.9435 (sec) ----------------
-TotEng   =     -3353.2894 KinEng   =       646.5855 Temp     =       298.5083 
-PotEng   =     -3999.8748 E_bond   =         1.9573 E_angle  =         4.2704 
-E_dihed  =         1.2505 E_impro  =         0.0000 E_vdwl   =       720.1205 
-E_coul   =     14783.4796 E_long   =    -19510.9531 Press    =      -932.9852 
-Volume   =     10962.8642 
-SHAKE stats (type/ave/delta) on step 85000
-  2 1.08993 6.70224e-07
-  4 0.944942 0
-  5 0.999939 5.56685e-06
-  6 109.47 0.00040591
----------------- Step    85000 ----- CPU =    282.8263 (sec) ----------------
-TotEng   =     -3382.4529 KinEng   =       630.1106 Temp     =       290.9024 
-PotEng   =     -4012.5635 E_bond   =         0.1977 E_angle  =         3.7242 
-E_dihed  =         0.3789 E_impro  =         0.0000 E_vdwl   =       724.5138 
-E_coul   =     14768.5916 E_long   =    -19509.9696 Press    =     -1443.1402 
-Volume   =     11185.6646 
-SHAKE stats (type/ave/delta) on step 90000
-  2 1.09006 2.06574e-06
-  4 0.945058 0
-  5 1.00006 6.66194e-06
-  6 109.47 0.000609314
----------------- Step    90000 ----- CPU =    299.3655 (sec) ----------------
-TotEng   =     -3404.7912 KinEng   =       652.9085 Temp     =       301.4274 
-PotEng   =     -4057.6997 E_bond   =         0.0976 E_angle  =         3.6948 
-E_dihed  =         0.3424 E_impro  =         0.0000 E_vdwl   =       797.6886 
-E_coul   =     14652.1613 E_long   =    -19511.6845 Press    =       336.1002 
-Volume   =     10932.8638 
-SHAKE stats (type/ave/delta) on step 95000
-  2 1.09001 4.63326e-07
-  4 0.945007 0
-  5 1.00001 4.53606e-06
-  6 109.47 0.000359815
----------------- Step    95000 ----- CPU =    316.1121 (sec) ----------------
-TotEng   =     -3369.7267 KinEng   =       628.6288 Temp     =       290.2182 
-PotEng   =     -3998.3554 E_bond   =         0.0167 E_angle  =         2.7403 
-E_dihed  =         0.0450 E_impro  =         0.0000 E_vdwl   =       788.2342 
-E_coul   =     14724.6480 E_long   =    -19514.0396 Press    =       241.0936 
-Volume   =     11052.1964 
-SHAKE stats (type/ave/delta) on step 100000
-  2 1.09013 2.57947e-06
-  4 0.945117 0
-  5 1.00012 6.34093e-06
-  6 109.47 0.000508259
----------------- Step   100000 ----- CPU =    332.6555 (sec) ----------------
-TotEng   =     -3373.5686 KinEng   =       640.2886 Temp     =       295.6012 
-PotEng   =     -4013.8572 E_bond   =         0.1762 E_angle  =         3.2351 
-E_dihed  =         1.9328 E_impro  =         0.0000 E_vdwl   =       738.1254 
-E_coul   =     14752.5030 E_long   =    -19509.8298 Press    =      -819.2435 
-Volume   =     11000.2126 
-SHAKE stats (type/ave/delta) on step 105000
-  2 1.08998 5.04982e-07
-  4 0.944985 0
-  5 0.999985 4.71999e-06
-  6 109.47 0.000385072
----------------- Step   105000 ----- CPU =    349.4388 (sec) ----------------
-TotEng   =     -3329.8698 KinEng   =       671.5793 Temp     =       310.0471 
-PotEng   =     -4001.4491 E_bond   =         0.2036 E_angle  =         1.7652 
-E_dihed  =         1.0761 E_impro  =         0.0000 E_vdwl   =       741.7362 
-E_coul   =     14764.4901 E_long   =    -19510.7202 Press    =      -367.4487 
-Volume   =     10914.2346 
-SHAKE stats (type/ave/delta) on step 110000
-  2 1.09022 7.64171e-06
-  4 0.945194 0
-  5 1.0002 1.50723e-05
-  6 109.47 0.00112379
----------------- Step   110000 ----- CPU =    366.3498 (sec) ----------------
-TotEng   =     -3343.6953 KinEng   =       684.5343 Temp     =       316.0281 
-PotEng   =     -4028.2295 E_bond   =         0.2815 E_angle  =         5.3275 
-E_dihed  =         0.2886 E_impro  =         0.0000 E_vdwl   =       754.6691 
-E_coul   =     14722.3530 E_long   =    -19511.1492 Press    =      -745.4725 
-Volume   =     10941.4517 
-SHAKE stats (type/ave/delta) on step 115000
-  2 1.09004 1.68656e-06
-  4 0.945035 0
-  5 1.00004 9.69742e-06
-  6 109.47 0.000552822
----------------- Step   115000 ----- CPU =    383.1183 (sec) ----------------
-TotEng   =     -3284.5221 KinEng   =       628.9685 Temp     =       290.3751 
-PotEng   =     -3913.4906 E_bond   =         0.8680 E_angle  =         8.0183 
-E_dihed  =         1.2967 E_impro  =         0.0000 E_vdwl   =       717.9661 
-E_coul   =     14871.1382 E_long   =    -19512.7779 Press    =      -871.5790 
-Volume   =     11262.8944 
-SHAKE stats (type/ave/delta) on step 120000
-  2 1.09002 2.51126e-07
-  4 0.945018 0
-  5 1.00002 3.97181e-06
-  6 109.47 0.000372215
----------------- Step   120000 ----- CPU =    400.0715 (sec) ----------------
-TotEng   =     -3420.0976 KinEng   =       629.6622 Temp     =       290.6954 
-PotEng   =     -4049.7598 E_bond   =         0.7673 E_angle  =         4.0931 
-E_dihed  =         1.3341 E_impro  =         0.0000 E_vdwl   =       793.2688 
-E_coul   =     14661.3432 E_long   =    -19510.5664 Press    =        54.1763 
-Volume   =     10898.1399 
-SHAKE stats (type/ave/delta) on step 125000
-  2 1.08992 1.9666e-06
-  4 0.944933 0
-  5 0.99993 1.14579e-05
-  6 109.47 0.00112649
----------------- Step   125000 ----- CPU =    416.7375 (sec) ----------------
-TotEng   =     -3344.8601 KinEng   =       664.9613 Temp     =       306.9918 
-PotEng   =     -4009.8214 E_bond   =         0.2687 E_angle  =         3.9016 
-E_dihed  =         0.3025 E_impro  =         0.0000 E_vdwl   =       821.2973 
-E_coul   =     14675.5203 E_long   =    -19511.1117 Press    =       851.1867 
-Volume   =     11032.9837 
-SHAKE stats (type/ave/delta) on step 130000
-  2 1.09 4.31605e-07
-  4 0.944999 0
-  5 1 4.10334e-06
-  6 109.47 0.000360378
----------------- Step   130000 ----- CPU =    432.0258 (sec) ----------------
-TotEng   =     -3317.0472 KinEng   =       666.8142 Temp     =       307.8473 
-PotEng   =     -3983.8613 E_bond   =         0.5737 E_angle  =         2.2814 
-E_dihed  =         1.4423 E_impro  =         0.0000 E_vdwl   =       785.5579 
-E_coul   =     14737.9620 E_long   =    -19511.6786 Press    =       275.7891 
-Volume   =     11050.2582 
-SHAKE stats (type/ave/delta) on step 135000
-  2 1.08993 1.0324e-07
-  4 0.944938 0
-  5 0.999936 4.00168e-06
-  6 109.47 0.000381482
----------------- Step   135000 ----- CPU =    447.2150 (sec) ----------------
-TotEng   =     -3356.9234 KinEng   =       639.7787 Temp     =       295.3658 
-PotEng   =     -3996.7021 E_bond   =         0.1589 E_angle  =         3.6455 
-E_dihed  =         1.5565 E_impro  =         0.0000 E_vdwl   =       768.0773 
-E_coul   =     14743.8738 E_long   =    -19514.0141 Press    =       334.2211 
-Volume   =     10812.5171 
-SHAKE stats (type/ave/delta) on step 140000
-  2 1.08996 3.54364e-06
-  4 0.944971 0
-  5 0.999968 8.45291e-06
-  6 109.47 0.000834713
----------------- Step   140000 ----- CPU =    462.6304 (sec) ----------------
-TotEng   =     -3417.3886 KinEng   =       625.0661 Temp     =       288.5735 
-PotEng   =     -4042.4547 E_bond   =         0.1323 E_angle  =         5.9527 
-E_dihed  =         0.1083 E_impro  =         0.0000 E_vdwl   =       833.3873 
-E_coul   =     14632.6978 E_long   =    -19514.7331 Press    =       638.0896 
-Volume   =     11001.0612 
-SHAKE stats (type/ave/delta) on step 145000
-  2 1.08987 2.52369e-06
-  4 0.944889 0
-  5 0.999883 7.64735e-06
-  6 109.47 0.000540758
----------------- Step   145000 ----- CPU =    477.8022 (sec) ----------------
-TotEng   =     -3401.1257 KinEng   =       647.8002 Temp     =       299.0691 
-PotEng   =     -4048.9260 E_bond   =         0.0038 E_angle  =         3.9682 
-E_dihed  =         0.0784 E_impro  =         0.0000 E_vdwl   =       839.2913 
-E_coul   =     14619.3126 E_long   =    -19511.5804 Press    =       942.3687 
-Volume   =     10959.3654 
-SHAKE stats (type/ave/delta) on step 150000
-  2 1.09006 5.05664e-06
-  4 0.945052 0
-  5 1.00006 1.293e-05
-  6 109.47 0.0010291
----------------- Step   150000 ----- CPU =    493.2629 (sec) ----------------
-TotEng   =     -3355.8660 KinEng   =       632.9666 Temp     =       292.2209 
-PotEng   =     -3988.8325 E_bond   =         1.1202 E_angle  =         5.4144 
-E_dihed  =         0.5518 E_impro  =         0.0000 E_vdwl   =       768.2961 
-E_coul   =     14746.7920 E_long   =    -19511.0070 Press    =      -213.0377 
-Volume   =     11016.1851 
-SHAKE stats (type/ave/delta) on step 155000
-  2 1.08998 7.34001e-07
-  4 0.944981 0
-  5 0.999981 4.89451e-06
-  6 109.47 0.000459302
----------------- Step   155000 ----- CPU =    510.2190 (sec) ----------------
-TotEng   =     -3381.8726 KinEng   =       616.5167 Temp     =       284.6265 
-PotEng   =     -3998.3894 E_bond   =         0.8030 E_angle  =         4.3553 
-E_dihed  =         0.0863 E_impro  =         0.0000 E_vdwl   =       767.7159 
-E_coul   =     14739.1812 E_long   =    -19510.5310 Press    =        87.2769 
-Volume   =     10919.4180 
-SHAKE stats (type/ave/delta) on step 160000
-  2 1.08994 3.32403e-06
-  4 0.944948 0
-  5 0.999945 1.50659e-05
-  6 109.47 0.00111724
----------------- Step   160000 ----- CPU =    526.9492 (sec) ----------------
-TotEng   =     -3296.9420 KinEng   =       696.4698 Temp     =       321.5383 
-PotEng   =     -3993.4118 E_bond   =         0.7596 E_angle  =         4.0995 
-E_dihed  =         1.7638 E_impro  =         0.0000 E_vdwl   =       727.1386 
-E_coul   =     14784.8983 E_long   =    -19512.0717 Press    =      -622.7612 
-Volume   =     10918.5435 
-SHAKE stats (type/ave/delta) on step 165000
-  2 1.09017 8.56109e-07
-  4 0.945145 0
-  5 1.00015 8.97022e-06
-  6 109.47 0.000828983
----------------- Step   165000 ----- CPU =    543.8915 (sec) ----------------
-TotEng   =     -3353.1062 KinEng   =       653.1302 Temp     =       301.5298 
-PotEng   =     -4006.2364 E_bond   =         0.9080 E_angle  =         4.2412 
-E_dihed  =         0.8002 E_impro  =         0.0000 E_vdwl   =       773.2348 
-E_coul   =     14726.0121 E_long   =    -19511.4327 Press    =      -221.5327 
-Volume   =     11089.0012 
-SHAKE stats (type/ave/delta) on step 170000
-  2 1.09012 7.76656e-08
-  4 0.9451 0
-  5 1.00011 3.52511e-06
-  6 109.47 0.00035189
----------------- Step   170000 ----- CPU =    560.8976 (sec) ----------------
-TotEng   =     -3437.9764 KinEng   =       618.9946 Temp     =       285.7704 
-PotEng   =     -4056.9710 E_bond   =         0.2887 E_angle  =         3.1143 
-E_dihed  =         1.4985 E_impro  =         0.0000 E_vdwl   =       717.4619 
-E_coul   =     14731.0049 E_long   =    -19510.3393 Press    =     -1613.7841 
-Volume   =     10949.8432 
-SHAKE stats (type/ave/delta) on step 175000
-  2 1.09 3.78958e-06
-  4 0.945002 0
-  5 1 7.0714e-06
-  6 109.47 0.000609983
----------------- Step   175000 ----- CPU =    577.8933 (sec) ----------------
-TotEng   =     -3358.8415 KinEng   =       664.5103 Temp     =       306.7836 
-PotEng   =     -4023.3518 E_bond   =         1.7314 E_angle  =         4.8238 
-E_dihed  =         2.6318 E_impro  =         0.0000 E_vdwl   =       775.2502 
-E_coul   =     14698.3433 E_long   =    -19506.1323 Press    =      -313.4391 
-Volume   =     11078.6247 
-SHAKE stats (type/ave/delta) on step 180000
-  2 1.08995 8.72771e-07
-  4 0.944957 0
-  5 0.999955 6.65685e-06
-  6 109.47 0.000439247
----------------- Step   180000 ----- CPU =    594.8071 (sec) ----------------
-TotEng   =     -3333.1916 KinEng   =       643.5697 Temp     =       297.1160 
-PotEng   =     -3976.7613 E_bond   =         1.9385 E_angle  =         3.0059 
-E_dihed  =         1.0222 E_impro  =         0.0000 E_vdwl   =       771.5606 
-E_coul   =     14758.8353 E_long   =    -19513.1237 Press    =        55.1479 
-Volume   =     11197.4867 
-SHAKE stats (type/ave/delta) on step 185000
-  2 1.08989 2.0052e-06
-  4 0.944909 0
-  5 0.999904 7.59828e-06
-  6 109.47 0.000628969
----------------- Step   185000 ----- CPU =    611.8546 (sec) ----------------
-TotEng   =     -3357.8358 KinEng   =       643.1984 Temp     =       296.9446 
-PotEng   =     -4001.0342 E_bond   =         0.0168 E_angle  =         3.6566 
-E_dihed  =         0.6860 E_impro  =         0.0000 E_vdwl   =       806.7641 
-E_coul   =     14698.3534 E_long   =    -19510.5111 Press    =       838.8344 
-Volume   =     10950.1690 
-SHAKE stats (type/ave/delta) on step 190000
-  2 1.08991 9.32209e-07
-  4 0.94492 0
-  5 0.999916 5.60512e-06
-  6 109.47 0.000508052
----------------- Step   190000 ----- CPU =    628.9127 (sec) ----------------
-TotEng   =     -3419.1495 KinEng   =       612.8269 Temp     =       282.9230 
-PotEng   =     -4031.9763 E_bond   =         0.3588 E_angle  =         3.6487 
-E_dihed  =         0.2641 E_impro  =         0.0000 E_vdwl   =       756.5502 
-E_coul   =     14718.7316 E_long   =    -19511.5298 Press    =      -890.2534 
-Volume   =     11103.7764 
-SHAKE stats (type/ave/delta) on step 195000
-  2 1.08991 3.07379e-07
-  4 0.944918 0
-  5 0.999914 4.13258e-06
-  6 109.47 0.000400219
----------------- Step   195000 ----- CPU =    645.9005 (sec) ----------------
-TotEng   =     -3335.5009 KinEng   =       675.3413 Temp     =       311.7840 
-PotEng   =     -4010.8422 E_bond   =         0.0666 E_angle  =         5.9266 
-E_dihed  =         2.0243 E_impro  =         0.0000 E_vdwl   =       815.0282 
-E_coul   =     14677.9432 E_long   =    -19511.8312 Press    =      1196.1663 
-Volume   =     10726.2703 
-SHAKE stats (type/ave/delta) on step 200000
-  2 1.08999 3.3115e-06
-  4 0.94499 0
-  5 0.999991 7.32347e-06
-  6 109.47 0.000647549
----------------- Step   200000 ----- CPU =    662.9468 (sec) ----------------
-TotEng   =     -3300.6847 KinEng   =       668.3190 Temp     =       308.5420 
-PotEng   =     -3969.0037 E_bond   =         0.4844 E_angle  =         5.5956 
-E_dihed  =         0.7765 E_impro  =         0.0000 E_vdwl   =       719.7492 
-E_coul   =     14815.9534 E_long   =    -19511.5628 Press    =      -596.0286 
-Volume   =     10919.5678 
-SHAKE stats (type/ave/delta) on step 205000
-  2 1.09 2.81024e-06
-  4 0.944997 0
-  5 1 1.07654e-05
-  6 109.47 0.00121095
----------------- Step   205000 ----- CPU =    680.0644 (sec) ----------------
-TotEng   =     -3312.0295 KinEng   =       643.5258 Temp     =       297.0957 
-PotEng   =     -3955.5553 E_bond   =         0.3085 E_angle  =         4.3343 
-E_dihed  =         0.4721 E_impro  =         0.0000 E_vdwl   =       745.2796 
-E_coul   =     14808.1889 E_long   =    -19514.1386 Press    =       -79.6444 
-Volume   =     10916.2105 
-SHAKE stats (type/ave/delta) on step 210000
-  2 1.09002 3.13349e-06
-  4 0.945019 0
-  5 1.00002 7.03549e-06
-  6 109.47 0.000638552
----------------- Step   210000 ----- CPU =    697.2052 (sec) ----------------
-TotEng   =     -3346.1631 KinEng   =       641.9804 Temp     =       296.3823 
-PotEng   =     -3988.1435 E_bond   =         0.6268 E_angle  =         3.9551 
-E_dihed  =         2.6175 E_impro  =         0.0000 E_vdwl   =       740.1601 
-E_coul   =     14775.0876 E_long   =    -19510.5907 Press    =      -309.3427 
-Volume   =     10937.2124 
-SHAKE stats (type/ave/delta) on step 215000
-  2 1.08992 3.02027e-07
-  4 0.944927 0
-  5 0.999924 4.92211e-06
-  6 109.47 0.000418437
----------------- Step   215000 ----- CPU =    714.0781 (sec) ----------------
-TotEng   =     -3378.9223 KinEng   =       618.6503 Temp     =       285.6115 
-PotEng   =     -3997.5725 E_bond   =         0.3729 E_angle  =         5.1600 
-E_dihed  =         0.1258 E_impro  =         0.0000 E_vdwl   =       800.6910 
-E_coul   =     14706.2526 E_long   =    -19510.1749 Press    =       693.5429 
-Volume   =     11021.7680 
-SHAKE stats (type/ave/delta) on step 220000
-  2 1.09003 4.36421e-07
-  4 0.945024 0
-  5 1.00003 5.19759e-06
-  6 109.47 0.000386422
----------------- Step   220000 ----- CPU =    730.9428 (sec) ----------------
-TotEng   =     -3289.7780 KinEng   =       686.1284 Temp     =       316.7640 
-PotEng   =     -3975.9064 E_bond   =         0.2292 E_angle  =         5.0022 
-E_dihed  =         1.4067 E_impro  =         0.0000 E_vdwl   =       730.9466 
-E_coul   =     14797.9823 E_long   =    -19511.4735 Press    =      -666.4237 
-Volume   =     11160.2184 
-SHAKE stats (type/ave/delta) on step 225000
-  2 1.08991 1.71101e-06
-  4 0.94492 0
-  5 0.999916 7.25987e-06
-  6 109.47 0.000558929
----------------- Step   225000 ----- CPU =    747.2316 (sec) ----------------
-TotEng   =     -3376.2788 KinEng   =       657.2388 Temp     =       303.4266 
-PotEng   =     -4033.5177 E_bond   =         0.1140 E_angle  =         3.0364 
-E_dihed  =         0.1067 E_impro  =         0.0000 E_vdwl   =       846.6649 
-E_coul   =     14628.7095 E_long   =    -19512.1491 Press    =       924.7643 
-Volume   =     11217.3270 
-SHAKE stats (type/ave/delta) on step 230000
-  2 1.08994 2.83312e-07
-  4 0.944948 0
-  5 0.999946 4.97586e-06
-  6 109.47 0.000424647
----------------- Step   230000 ----- CPU =    763.7906 (sec) ----------------
-TotEng   =     -3345.5506 KinEng   =       668.9781 Temp     =       308.8463 
-PotEng   =     -4014.5287 E_bond   =         0.1349 E_angle  =         2.3630 
-E_dihed  =         0.1876 E_impro  =         0.0000 E_vdwl   =       731.2273 
-E_coul   =     14762.3999 E_long   =    -19510.8414 Press    =      -853.7569 
-Volume   =     10996.8828 
-SHAKE stats (type/ave/delta) on step 235000
-  2 1.08994 8.5225e-07
-  4 0.944952 0
-  5 0.99995 8.39018e-06
-  6 109.47 0.00069453
----------------- Step   235000 ----- CPU =    780.3447 (sec) ----------------
-TotEng   =     -3318.5746 KinEng   =       673.0842 Temp     =       310.7419 
-PotEng   =     -3991.6589 E_bond   =         1.1039 E_angle  =         2.4564 
-E_dihed  =         0.2128 E_impro  =         0.0000 E_vdwl   =       721.9958 
-E_coul   =     14794.5584 E_long   =    -19511.9861 Press    =      -992.2632 
-Volume   =     11104.4920 
-SHAKE stats (type/ave/delta) on step 240000
-  2 1.08998 1.90485e-06
-  4 0.944986 0
-  5 0.999986 7.70553e-06
-  6 109.47 0.000763395
----------------- Step   240000 ----- CPU =    797.5126 (sec) ----------------
-TotEng   =     -3340.6692 KinEng   =       636.8987 Temp     =       294.0362 
-PotEng   =     -3977.5680 E_bond   =         0.5325 E_angle  =         2.7338 
-E_dihed  =         0.2707 E_impro  =         0.0000 E_vdwl   =       710.6384 
-E_coul   =     14821.9437 E_long   =    -19513.6871 Press    =     -1078.6760 
-Volume   =     10935.4366 
-SHAKE stats (type/ave/delta) on step 245000
-  2 1.09002 8.28487e-07
-  4 0.945018 0
-  5 1.00002 7.43569e-06
-  6 109.47 0.000672992
----------------- Step   245000 ----- CPU =    814.3206 (sec) ----------------
-TotEng   =     -3359.0188 KinEng   =       636.5906 Temp     =       293.8940 
-PotEng   =     -3995.6094 E_bond   =         0.3770 E_angle  =         2.4285 
-E_dihed  =         0.9541 E_impro  =         0.0000 E_vdwl   =       786.0912 
-E_coul   =     14723.0241 E_long   =    -19508.4843 Press    =       146.3068 
-Volume   =     11000.2401 
-SHAKE stats (type/ave/delta) on step 250000
-  2 1.09011 7.86841e-07
-  4 0.945097 0
-  5 1.0001 5.99079e-06
-  6 109.47 0.000599695
----------------- Step   250000 ----- CPU =    830.8673 (sec) ----------------
-TotEng   =     -3306.1216 KinEng   =       654.4601 Temp     =       302.1438 
-PotEng   =     -3960.5817 E_bond   =         0.0652 E_angle  =         2.7902 
-E_dihed  =         0.5687 E_impro  =         0.0000 E_vdwl   =       774.4579 
-E_coul   =     14771.5395 E_long   =    -19510.0031 Press    =       614.4735 
-Volume   =     11044.7025 
-SHAKE stats (type/ave/delta) on step 255000
-  2 1.09 1.98754e-06
-  4 0.945003 0
-  5 1 6.59113e-06
-  6 109.47 0.000661247
----------------- Step   255000 ----- CPU =    846.3784 (sec) ----------------
-TotEng   =     -3323.0012 KinEng   =       676.7354 Temp     =       312.4276 
-PotEng   =     -3999.7367 E_bond   =         0.2865 E_angle  =         3.0364 
-E_dihed  =         0.9528 E_impro  =         0.0000 E_vdwl   =       751.4255 
-E_coul   =     14755.4340 E_long   =    -19510.8719 Press    =      -428.1260 
-Volume   =     10900.7920 
-SHAKE stats (type/ave/delta) on step 260000
-  2 1.09001 1.85913e-06
-  4 0.945007 0
-  5 1.00001 6.45621e-06
-  6 109.47 0.000713545
----------------- Step   260000 ----- CPU =    861.8043 (sec) ----------------
-TotEng   =     -3351.2206 KinEng   =       640.0097 Temp     =       295.4724 
-PotEng   =     -3991.2302 E_bond   =         0.4156 E_angle  =         5.3551 
-E_dihed  =         0.3383 E_impro  =         0.0000 E_vdwl   =       812.2610 
-E_coul   =     14703.3165 E_long   =    -19512.9167 Press    =      1073.5822 
-Volume   =     10889.1580 
-SHAKE stats (type/ave/delta) on step 265000
-  2 1.09002 2.9274e-06
-  4 0.945018 0
-  5 1.00002 8.46104e-06
-  6 109.47 0.000685486
----------------- Step   265000 ----- CPU =    877.1671 (sec) ----------------
-TotEng   =     -3348.9054 KinEng   =       657.0725 Temp     =       303.3498 
-PotEng   =     -4005.9779 E_bond   =         1.0278 E_angle  =         4.0307 
-E_dihed  =         0.6831 E_impro  =         0.0000 E_vdwl   =       783.0839 
-E_coul   =     14714.4843 E_long   =    -19509.2877 Press    =       600.5071 
-Volume   =     10918.2729 
-SHAKE stats (type/ave/delta) on step 270000
-  2 1.08999 5.70551e-07
-  4 0.94499 0
-  5 0.999991 4.13334e-06
-  6 109.47 0.000370824
----------------- Step   270000 ----- CPU =    892.4463 (sec) ----------------
-TotEng   =     -3323.0789 KinEng   =       646.3566 Temp     =       298.4026 
-PotEng   =     -3969.4355 E_bond   =         0.2554 E_angle  =         5.8283 
-E_dihed  =         0.6522 E_impro  =         0.0000 E_vdwl   =       748.7898 
-E_coul   =     14786.0243 E_long   =    -19510.9854 Press    =      -195.9490 
-Volume   =     11046.7120 
-SHAKE stats (type/ave/delta) on step 275000
-  2 1.09007 5.2832e-07
-  4 0.945063 0
-  5 1.00007 4.83014e-06
-  6 109.47 0.000376957
----------------- Step   275000 ----- CPU =    907.8968 (sec) ----------------
-TotEng   =     -3312.0526 KinEng   =       658.1700 Temp     =       303.8565 
-PotEng   =     -3970.2226 E_bond   =         0.2551 E_angle  =         3.5246 
-E_dihed  =         0.8077 E_impro  =         0.0000 E_vdwl   =       785.6046 
-E_coul   =     14750.8115 E_long   =    -19511.2261 Press    =       671.2462 
-Volume   =     11078.5899 
-SHAKE stats (type/ave/delta) on step 280000
-  2 1.09006 3.10544e-06
-  4 0.945055 0
-  5 1.00006 1.08457e-05
-  6 109.47 0.000868875
----------------- Step   280000 ----- CPU =    924.5173 (sec) ----------------
-TotEng   =     -3398.2937 KinEng   =       609.1173 Temp     =       281.2104 
-PotEng   =     -4007.4110 E_bond   =         0.3429 E_angle  =         2.3868 
-E_dihed  =         0.2113 E_impro  =         0.0000 E_vdwl   =       820.6517 
-E_coul   =     14678.6638 E_long   =    -19509.6675 Press    =       930.0138 
-Volume   =     10974.0804 
-SHAKE stats (type/ave/delta) on step 285000
-  2 1.08987 2.6457e-06
-  4 0.944883 0
-  5 0.999878 8.03661e-06
-  6 109.47 0.000695007
----------------- Step   285000 ----- CPU =    941.0660 (sec) ----------------
-TotEng   =     -3384.3120 KinEng   =       651.3564 Temp     =       300.7109 
-PotEng   =     -4035.6684 E_bond   =         0.1865 E_angle  =         1.6615 
-E_dihed  =         0.5115 E_impro  =         0.0000 E_vdwl   =       736.9026 
-E_coul   =     14736.4632 E_long   =    -19511.3937 Press    =     -1034.5370 
-Volume   =     11022.3972 
-SHAKE stats (type/ave/delta) on step 290000
-  2 1.09015 1.14126e-06
-  4 0.945127 0
-  5 1.00014 6.82178e-06
-  6 109.47 0.000698171
----------------- Step   290000 ----- CPU =    957.6254 (sec) ----------------
-TotEng   =     -3332.2955 KinEng   =       620.4546 Temp     =       286.4445 
-PotEng   =     -3952.7500 E_bond   =         0.5937 E_angle  =         4.1426 
-E_dihed  =         1.7007 E_impro  =         0.0000 E_vdwl   =       696.1062 
-E_coul   =     14855.9956 E_long   =    -19511.2887 Press    =     -1236.5855 
-Volume   =     11062.2758 
-SHAKE stats (type/ave/delta) on step 295000
-  2 1.08997 3.67619e-06
-  4 0.944973 0
-  5 0.99997 1.04995e-05
-  6 109.47 0.000965328
----------------- Step   295000 ----- CPU =    974.4306 (sec) ----------------
-TotEng   =     -3256.7481 KinEng   =       661.4652 Temp     =       305.3778 
-PotEng   =     -3918.2132 E_bond   =         1.0636 E_angle  =         2.4867 
-E_dihed  =         1.1270 E_impro  =         0.0000 E_vdwl   =       730.3392 
-E_coul   =     14859.2909 E_long   =    -19512.5207 Press    =       -70.1528 
-Volume   =     11065.2333 
-SHAKE stats (type/ave/delta) on step 300000
-  2 1.08998 8.09089e-07
-  4 0.944979 0
-  5 0.99998 5.70657e-06
-  6 109.47 0.000685174
----------------- Step   300000 ----- CPU =    991.1747 (sec) ----------------
-TotEng   =     -3387.7020 KinEng   =       635.4179 Temp     =       293.3526 
-PotEng   =     -4023.1199 E_bond   =         0.2331 E_angle  =         4.2294 
-E_dihed  =         0.3515 E_impro  =         0.0000 E_vdwl   =       800.0369 
-E_coul   =     14682.5561 E_long   =    -19510.5269 Press    =       532.8735 
-Volume   =     10912.2964 
-SHAKE stats (type/ave/delta) on step 305000
-  2 1.08994 1.50039e-06
-  4 0.944944 0
-  5 0.999942 4.6946e-06
-  6 109.47 0.000437557
----------------- Step   305000 ----- CPU =   1007.5895 (sec) ----------------
-TotEng   =     -3325.7310 KinEng   =       637.2271 Temp     =       294.1878 
-PotEng   =     -3962.9582 E_bond   =         0.0255 E_angle  =         4.2143 
-E_dihed  =         1.0860 E_impro  =         0.0000 E_vdwl   =       768.5151 
-E_coul   =     14772.2463 E_long   =    -19509.0454 Press    =       274.0375 
-Volume   =     11012.2435 
-SHAKE stats (type/ave/delta) on step 310000
-  2 1.09 9.51727e-07
-  4 0.944998 0
-  5 1 6.53716e-06
-  6 109.47 0.000653634
----------------- Step   310000 ----- CPU =   1023.9180 (sec) ----------------
-TotEng   =     -3316.8573 KinEng   =       659.4991 Temp     =       304.4701 
-PotEng   =     -3976.3564 E_bond   =         0.7672 E_angle  =         2.9512 
-E_dihed  =         0.0267 E_impro  =         0.0000 E_vdwl   =       736.2826 
-E_coul   =     14796.3645 E_long   =    -19512.7487 Press    =      -242.1177 
-Volume   =     10785.0379 
-SHAKE stats (type/ave/delta) on step 315000
-  2 1.08996 3.65023e-06
-  4 0.944968 0
-  5 0.999967 1.06647e-05
-  6 109.47 0.000911396
----------------- Step   315000 ----- CPU =   1040.4542 (sec) ----------------
-TotEng   =     -3405.1390 KinEng   =       635.0359 Temp     =       293.1762 
-PotEng   =     -4040.1749 E_bond   =         0.1821 E_angle  =         3.0462 
-E_dihed  =         0.1545 E_impro  =         0.0000 E_vdwl   =       807.1509 
-E_coul   =     14660.8761 E_long   =    -19511.5847 Press    =       668.9048 
-Volume   =     10867.8484 
-SHAKE stats (type/ave/delta) on step 320000
-  2 1.09006 6.72442e-07
-  4 0.945055 0
-  5 1.00006 4.45972e-06
-  6 109.47 0.000437223
----------------- Step   320000 ----- CPU =   1057.0403 (sec) ----------------
-TotEng   =     -3397.1039 KinEng   =       623.8499 Temp     =       288.0120 
-PotEng   =     -4020.9538 E_bond   =         0.4950 E_angle  =         4.3228 
-E_dihed  =         0.2769 E_impro  =         0.0000 E_vdwl   =       750.7171 
-E_coul   =     14734.2640 E_long   =    -19511.0298 Press    =      -559.7701 
-Volume   =     10985.0244 
-SHAKE stats (type/ave/delta) on step 325000
-  2 1.08992 2.70292e-06
-  4 0.944934 0
-  5 0.999931 1.52959e-05
-  6 109.47 0.00125836
----------------- Step   325000 ----- CPU =   1073.6025 (sec) ----------------
-TotEng   =     -3308.5200 KinEng   =       655.0608 Temp     =       302.4211 
-PotEng   =     -3963.5808 E_bond   =         0.9290 E_angle  =         3.3162 
-E_dihed  =         0.7250 E_impro  =         0.0000 E_vdwl   =       793.1479 
-E_coul   =     14750.3455 E_long   =    -19512.0443 Press    =       682.1301 
-Volume   =     10992.3907 
-SHAKE stats (type/ave/delta) on step 330000
-  2 1.09003 5.08815e-06
-  4 0.945035 0
-  5 1.00003 9.80196e-06
-  6 109.47 0.000961528
----------------- Step   330000 ----- CPU =   1090.7607 (sec) ----------------
-TotEng   =     -3337.6762 KinEng   =       686.9246 Temp     =       317.1316 
-PotEng   =     -4024.6008 E_bond   =         0.7107 E_angle  =         4.4856 
-E_dihed  =         0.8150 E_impro  =         0.0000 E_vdwl   =       777.4744 
-E_coul   =     14703.6730 E_long   =    -19511.7594 Press    =        65.4497 
-Volume   =     10951.1988 
-SHAKE stats (type/ave/delta) on step 335000
-  2 1.09002 4.75927e-07
-  4 0.945022 0
-  5 1.00002 6.28748e-06
-  6 109.47 0.000406518
----------------- Step   335000 ----- CPU =   1108.0853 (sec) ----------------
-TotEng   =     -3349.0671 KinEng   =       658.4231 Temp     =       303.9734 
-PotEng   =     -4007.4902 E_bond   =         0.2111 E_angle  =         3.0474 
-E_dihed  =         0.8635 E_impro  =         0.0000 E_vdwl   =       762.6000 
-E_coul   =     14736.4077 E_long   =    -19510.6199 Press    =      -170.9823 
-Volume   =     11015.7734 
-SHAKE stats (type/ave/delta) on step 340000
-  2 1.09006 1.54529e-06
-  4 0.945053 0
-  5 1.00006 6.35565e-06
-  6 109.47 0.000585033
----------------- Step   340000 ----- CPU =   1124.8490 (sec) ----------------
-TotEng   =     -3320.9854 KinEng   =       664.7650 Temp     =       306.9012 
-PotEng   =     -3985.7504 E_bond   =         1.2952 E_angle  =         3.0863 
-E_dihed  =         0.6531 E_impro  =         0.0000 E_vdwl   =       751.6328 
-E_coul   =     14770.7251 E_long   =    -19513.1428 Press    =      -150.7061 
-Volume   =     10888.6457 
-SHAKE stats (type/ave/delta) on step 345000
-  2 1.08998 1.25595e-06
-  4 0.944978 0
-  5 0.999978 1.26829e-05
-  6 109.47 0.00101169
----------------- Step   345000 ----- CPU =   1142.0190 (sec) ----------------
-TotEng   =     -3369.0750 KinEng   =       645.8961 Temp     =       298.1900 
-PotEng   =     -4014.9712 E_bond   =         0.1772 E_angle  =         4.0017 
-E_dihed  =         0.0749 E_impro  =         0.0000 E_vdwl   =       807.9206 
-E_coul   =     14683.1185 E_long   =    -19510.2641 Press    =       898.8896 
-Volume   =     10796.4514 
-SHAKE stats (type/ave/delta) on step 350000
-  2 1.09002 1.25205e-06
-  4 0.945017 0
-  5 1.00002 7.44259e-06
-  6 109.47 0.00082914
----------------- Step   350000 ----- CPU =   1158.9371 (sec) ----------------
-TotEng   =     -3361.0942 KinEng   =       647.0996 Temp     =       298.7457 
-PotEng   =     -4008.1938 E_bond   =         0.1787 E_angle  =         2.3733 
-E_dihed  =         0.2034 E_impro  =         0.0000 E_vdwl   =       742.3224 
-E_coul   =     14760.2329 E_long   =    -19513.5045 Press    =      -567.6537 
-Volume   =     11028.2807 
-SHAKE stats (type/ave/delta) on step 355000
-  2 1.09 1.80629e-07
-  4 0.945 0
-  5 1 4.26634e-06
-  6 109.47 0.000376597
----------------- Step   355000 ----- CPU =   1176.2247 (sec) ----------------
-TotEng   =     -3326.4099 KinEng   =       627.3566 Temp     =       289.6309 
-PotEng   =     -3953.7666 E_bond   =         0.4424 E_angle  =         2.5909 
-E_dihed  =         0.2023 E_impro  =         0.0000 E_vdwl   =       717.9700 
-E_coul   =     14837.8167 E_long   =    -19512.7888 Press    =      -426.5091 
-Volume   =     10852.4519 
-SHAKE stats (type/ave/delta) on step 360000
-  2 1.08985 2.82138e-07
-  4 0.944872 0
-  5 0.999865 4.91514e-06
-  6 109.47 0.000366172
----------------- Step   360000 ----- CPU =   1193.3060 (sec) ----------------
-TotEng   =     -3285.9281 KinEng   =       676.0248 Temp     =       312.0995 
-PotEng   =     -3961.9529 E_bond   =         0.0323 E_angle  =         4.3240 
-E_dihed  =         0.3361 E_impro  =         0.0000 E_vdwl   =       734.3053 
-E_coul   =     14809.5291 E_long   =    -19510.4797 Press    =      -584.8555 
-Volume   =     11246.5807 
-SHAKE stats (type/ave/delta) on step 365000
-  2 1.08993 5.53595e-07
-  4 0.94494 0
-  5 0.999936 4.43332e-06
-  6 109.47 0.000426196
----------------- Step   365000 ----- CPU =   1210.3431 (sec) ----------------
-TotEng   =     -3322.3216 KinEng   =       634.5359 Temp     =       292.9454 
-PotEng   =     -3956.8575 E_bond   =         0.6183 E_angle  =         1.8394 
-E_dihed  =         0.0590 E_impro  =         0.0000 E_vdwl   =       766.0514 
-E_coul   =     14784.9985 E_long   =    -19510.4240 Press    =       213.2169 
-Volume   =     11129.3278 
-SHAKE stats (type/ave/delta) on step 370000
-  2 1.09001 1.86559e-08
-  4 0.945009 0
-  5 1.00001 3.63256e-06
-  6 109.47 0.000379764
----------------- Step   370000 ----- CPU =   1227.6984 (sec) ----------------
-TotEng   =     -3417.2311 KinEng   =       623.6989 Temp     =       287.9423 
-PotEng   =     -4040.9300 E_bond   =         0.9286 E_angle  =         3.5169 
-E_dihed  =         1.0799 E_impro  =         0.0000 E_vdwl   =       748.8815 
-E_coul   =     14716.3405 E_long   =    -19511.6775 Press    =     -1140.3436 
-Volume   =     11163.7208 
-SHAKE stats (type/ave/delta) on step 375000
-  2 1.09012 5.37509e-06
-  4 0.945099 0
-  5 1.00011 1.5414e-05
-  6 109.47 0.00142692
----------------- Step   375000 ----- CPU =   1244.7460 (sec) ----------------
-TotEng   =     -3411.8905 KinEng   =       631.8413 Temp     =       291.7014 
-PotEng   =     -4043.7318 E_bond   =         1.4021 E_angle  =         2.6515 
-E_dihed  =         0.6806 E_impro  =         0.0000 E_vdwl   =       765.9086 
-E_coul   =     14693.6104 E_long   =    -19507.9849 Press    =      -238.9573 
-Volume   =     10935.1682 
-SHAKE stats (type/ave/delta) on step 380000
-  2 1.09001 1.98723e-06
-  4 0.945012 0
-  5 1.00001 5.77043e-06
-  6 109.47 0.000567456
----------------- Step   380000 ----- CPU =   1261.1075 (sec) ----------------
-TotEng   =     -3364.0226 KinEng   =       631.3965 Temp     =       291.4960 
-PotEng   =     -3995.4190 E_bond   =         0.1004 E_angle  =         4.7678 
-E_dihed  =         0.1979 E_impro  =         0.0000 E_vdwl   =       757.8548 
-E_coul   =     14754.2878 E_long   =    -19512.6276 Press    =      -452.6607 
-Volume   =     11014.6187 
-SHAKE stats (type/ave/delta) on step 385000
-  2 1.09006 5.6377e-07
-  4 0.945053 0
-  5 1.00006 4.21102e-06
-  6 109.47 0.000455656
----------------- Step   385000 ----- CPU =   1276.6184 (sec) ----------------
-TotEng   =     -3426.5187 KinEng   =       628.0758 Temp     =       289.9629 
-PotEng   =     -4054.5944 E_bond   =         0.2897 E_angle  =         5.7805 
-E_dihed  =         0.9449 E_impro  =         0.0000 E_vdwl   =       805.7324 
-E_coul   =     14645.0303 E_long   =    -19512.3723 Press    =       479.5937 
-Volume   =     10816.3090 
-SHAKE stats (type/ave/delta) on step 390000
-  2 1.09018 1.62122e-06
-  4 0.945156 0
-  5 1.00017 8.02257e-06
-  6 109.47 0.00063293
----------------- Step   390000 ----- CPU =   1292.2104 (sec) ----------------
-TotEng   =     -3384.2044 KinEng   =       650.0462 Temp     =       300.1060 
-PotEng   =     -4034.2506 E_bond   =         0.7418 E_angle  =         2.2910 
-E_dihed  =         0.3735 E_impro  =         0.0000 E_vdwl   =       809.7158 
-E_coul   =     14663.7319 E_long   =    -19511.1046 Press    =       952.9703 
-Volume   =     10733.9477 
-SHAKE stats (type/ave/delta) on step 395000
-  2 1.08998 1.24892e-06
-  4 0.944987 0
-  5 0.999987 8.4808e-06
-  6 109.47 0.000924938
----------------- Step   395000 ----- CPU =   1307.8297 (sec) ----------------
-TotEng   =     -3346.6339 KinEng   =       651.5578 Temp     =       300.8038 
-PotEng   =     -3998.1916 E_bond   =         0.0875 E_angle  =         6.1687 
-E_dihed  =         0.2102 E_impro  =         0.0000 E_vdwl   =       747.7042 
-E_coul   =     14762.3674 E_long   =    -19514.7297 Press    =      -100.2313 
-Volume   =     10783.0021 
-SHAKE stats (type/ave/delta) on step 400000
-  2 1.08999 1.78232e-06
-  4 0.944986 0
-  5 0.99999 9.31467e-06
-  6 109.47 0.000717249
----------------- Step   400000 ----- CPU =   1323.4507 (sec) ----------------
-TotEng   =     -3355.9189 KinEng   =       622.1995 Temp     =       287.2501 
-PotEng   =     -3978.1184 E_bond   =         0.2493 E_angle  =         5.5637 
-E_dihed  =         0.1857 E_impro  =         0.0000 E_vdwl   =       808.1452 
-E_coul   =     14718.1421 E_long   =    -19510.4042 Press    =       814.3963 
-Volume   =     11007.4781 
-SHAKE stats (type/ave/delta) on step 405000
-  2 1.08995 7.86173e-07
-  4 0.944956 0
-  5 0.999953 6.1362e-06
-  6 109.47 0.000798528
----------------- Step   405000 ----- CPU =   1340.3706 (sec) ----------------
-TotEng   =     -3303.9439 KinEng   =       633.6242 Temp     =       292.5245 
-PotEng   =     -3937.5682 E_bond   =         0.1657 E_angle  =         6.2385 
-E_dihed  =         0.6648 E_impro  =         0.0000 E_vdwl   =       742.2244 
-E_coul   =     14821.1811 E_long   =    -19508.0427 Press    =       -36.9630 
-Volume   =     10921.8533 
-SHAKE stats (type/ave/delta) on step 410000
-  2 1.09 2.94514e-06
-  4 0.945003 0
-  5 1 1.1498e-05
-  6 109.47 0.000884869
----------------- Step   410000 ----- CPU =   1357.2545 (sec) ----------------
-TotEng   =     -3305.8197 KinEng   =       676.9038 Temp     =       312.5053 
-PotEng   =     -3982.7235 E_bond   =         1.2522 E_angle  =         1.8813 
-E_dihed  =         0.9128 E_impro  =         0.0000 E_vdwl   =       754.1091 
-E_coul   =     14773.8707 E_long   =    -19514.7496 Press    =      -432.6304 
-Volume   =     11100.0668 
-SHAKE stats (type/ave/delta) on step 415000
-  2 1.08999 2.70297e-07
-  4 0.944988 0
-  5 0.999989 5.57754e-06
-  6 109.47 0.000420682
----------------- Step   415000 ----- CPU =   1373.7274 (sec) ----------------
-TotEng   =     -3346.5421 KinEng   =       646.6656 Temp     =       298.5453 
-PotEng   =     -3993.2077 E_bond   =         1.2806 E_angle  =         4.1547 
-E_dihed  =         0.5660 E_impro  =         0.0000 E_vdwl   =       743.4027 
-E_coul   =     14769.2074 E_long   =    -19511.8191 Press    =      -318.9025 
-Volume   =     10974.4323 
-SHAKE stats (type/ave/delta) on step 420000
-  2 1.08988 3.02825e-06
-  4 0.944897 0
-  5 0.999892 1.09295e-05
-  6 109.47 0.000688064
----------------- Step   420000 ----- CPU =   1390.1816 (sec) ----------------
-TotEng   =     -3380.8079 KinEng   =       644.6699 Temp     =       297.6239 
-PotEng   =     -4025.4778 E_bond   =         1.0626 E_angle  =         1.6351 
-E_dihed  =         2.0892 E_impro  =         0.0000 E_vdwl   =       747.3464 
-E_coul   =     14733.6928 E_long   =    -19511.3038 Press    =      -689.0774 
-Volume   =     10848.4871 
-SHAKE stats (type/ave/delta) on step 425000
-  2 1.08992 9.23941e-07
-  4 0.944933 0
-  5 0.99993 3.60045e-06
-  6 109.47 0.000401773
----------------- Step   425000 ----- CPU =   1406.5208 (sec) ----------------
-TotEng   =     -3356.9339 KinEng   =       646.3137 Temp     =       298.3828 
-PotEng   =     -4003.2476 E_bond   =         0.6580 E_angle  =         4.0783 
-E_dihed  =         0.6506 E_impro  =         0.0000 E_vdwl   =       795.9981 
-E_coul   =     14707.9943 E_long   =    -19512.6269 Press    =       575.6167 
-Volume   =     10954.0083 
-SHAKE stats (type/ave/delta) on step 430000
-  2 1.08992 9.86634e-07
-  4 0.944929 0
-  5 0.999926 6.69255e-06
-  6 109.47 0.000753852
----------------- Step   430000 ----- CPU =   1423.1384 (sec) ----------------
-TotEng   =     -3349.2030 KinEng   =       642.4892 Temp     =       296.6172 
-PotEng   =     -3991.6922 E_bond   =         1.0538 E_angle  =         4.3189 
-E_dihed  =         0.5209 E_impro  =         0.0000 E_vdwl   =       787.5534 
-E_coul   =     14727.3691 E_long   =    -19512.5083 Press    =       295.1233 
-Volume   =     11087.1366 
-SHAKE stats (type/ave/delta) on step 435000
-  2 1.09005 9.22498e-07
-  4 0.945048 0
-  5 1.00005 3.98188e-06
-  6 109.47 0.000378671
----------------- Step   435000 ----- CPU =   1439.8845 (sec) ----------------
-TotEng   =     -3387.5863 KinEng   =       637.9814 Temp     =       294.5360 
-PotEng   =     -4025.5677 E_bond   =         0.2168 E_angle  =         8.1476 
-E_dihed  =         0.2343 E_impro  =         0.0000 E_vdwl   =       796.8648 
-E_coul   =     14679.7372 E_long   =    -19510.7684 Press    =       144.7863 
-Volume   =     11016.3614 
-SHAKE stats (type/ave/delta) on step 440000
-  2 1.09007 1.92035e-06
-  4 0.94506 0
-  5 1.00006 5.73912e-06
-  6 109.47 0.000541836
----------------- Step   440000 ----- CPU =   1456.8993 (sec) ----------------
-TotEng   =     -3325.8165 KinEng   =       618.7033 Temp     =       285.6360 
-PotEng   =     -3944.5198 E_bond   =         0.5013 E_angle  =         6.4253 
-E_dihed  =         0.2615 E_impro  =         0.0000 E_vdwl   =       688.3450 
-E_coul   =     14869.7079 E_long   =    -19509.7608 Press    =     -1197.6688 
-Volume   =     10974.6134 
-SHAKE stats (type/ave/delta) on step 445000
-  2 1.08999 6.86282e-07
-  4 0.944991 0
-  5 0.999991 4.84326e-06
-  6 109.47 0.000397279
----------------- Step   445000 ----- CPU =   1473.9578 (sec) ----------------
-TotEng   =     -3367.5206 KinEng   =       646.8274 Temp     =       298.6200 
-PotEng   =     -4014.3480 E_bond   =         0.0104 E_angle  =         3.9921 
-E_dihed  =         0.2874 E_impro  =         0.0000 E_vdwl   =       778.9642 
-E_coul   =     14716.2300 E_long   =    -19513.8321 Press    =      -113.8053 
-Volume   =     11032.1531 
-SHAKE stats (type/ave/delta) on step 450000
-  2 1.09007 5.84743e-07
-  4 0.945057 0
-  5 1.00006 5.12926e-06
-  6 109.47 0.00041451
----------------- Step   450000 ----- CPU =   1490.7974 (sec) ----------------
-TotEng   =     -3308.7047 KinEng   =       638.5332 Temp     =       294.7908 
-PotEng   =     -3947.2379 E_bond   =         0.8912 E_angle  =         5.3794 
-E_dihed  =         0.3813 E_impro  =         0.0000 E_vdwl   =       683.7733 
-E_coul   =     14870.0349 E_long   =    -19507.6980 Press    =     -1481.5343 
-Volume   =     11302.2190 
-SHAKE stats (type/ave/delta) on step 455000
-  2 1.09008 4.99408e-07
-  4 0.945072 0
-  5 1.00008 4.52796e-06
-  6 109.47 0.000388855
----------------- Step   455000 ----- CPU =   1507.2979 (sec) ----------------
-TotEng   =     -3414.7051 KinEng   =       609.0947 Temp     =       281.2000 
-PotEng   =     -4023.7998 E_bond   =         0.9681 E_angle  =         3.2717 
-E_dihed  =         0.3912 E_impro  =         0.0000 E_vdwl   =       809.3503 
-E_coul   =     14673.4449 E_long   =    -19511.2261 Press    =       746.3732 
-Volume   =     10730.8503 
-SHAKE stats (type/ave/delta) on step 460000
-  2 1.08992 2.80942e-06
-  4 0.944927 0
-  5 0.999923 5.28377e-06
-  6 109.47 0.000544064
----------------- Step   460000 ----- CPU =   1524.2099 (sec) ----------------
-TotEng   =     -3345.4609 KinEng   =       656.3927 Temp     =       303.0360 
-PotEng   =     -4001.8536 E_bond   =         0.8212 E_angle  =         3.8019 
-E_dihed  =         0.8941 E_impro  =         0.0000 E_vdwl   =       790.8988 
-E_coul   =     14713.9520 E_long   =    -19512.2216 Press    =       861.7174 
-Volume   =     10847.1326 
-SHAKE stats (type/ave/delta) on step 465000
-  2 1.08999 1.05813e-06
-  4 0.944993 0
-  5 0.999993 6.25213e-06
-  6 109.47 0.000608488
----------------- Step   465000 ----- CPU =   1540.9068 (sec) ----------------
-TotEng   =     -3328.2686 KinEng   =       640.1496 Temp     =       295.5371 
-PotEng   =     -3968.4182 E_bond   =         0.4782 E_angle  =         3.3460 
-E_dihed  =         0.2589 E_impro  =         0.0000 E_vdwl   =       707.7878 
-E_coul   =     14831.7890 E_long   =    -19512.0782 Press    =     -1018.2552 
-Volume   =     11050.3223 
-SHAKE stats (type/ave/delta) on step 470000
-  2 1.09003 1.48534e-07
-  4 0.945028 0
-  5 1.00003 4.23722e-06
-  6 109.47 0.00036118
----------------- Step   470000 ----- CPU =   1557.7012 (sec) ----------------
-TotEng   =     -3296.1367 KinEng   =       673.6011 Temp     =       310.9806 
-PotEng   =     -3969.7378 E_bond   =         1.0053 E_angle  =         2.8537 
-E_dihed  =         0.4296 E_impro  =         0.0000 E_vdwl   =       756.9904 
-E_coul   =     14781.7229 E_long   =    -19512.7396 Press    =      -161.8494 
-Volume   =     11108.6487 
-SHAKE stats (type/ave/delta) on step 475000
-  2 1.09012 1.55229e-06
-  4 0.945106 0
-  5 1.00011 6.98612e-06
-  6 109.47 0.000497148
----------------- Step   475000 ----- CPU =   1574.3278 (sec) ----------------
-TotEng   =     -3336.9927 KinEng   =       627.8224 Temp     =       289.8460 
-PotEng   =     -3964.8152 E_bond   =         1.6183 E_angle  =         2.3121 
-E_dihed  =         0.6167 E_impro  =         0.0000 E_vdwl   =       747.2181 
-E_coul   =     14798.1395 E_long   =    -19514.7198 Press    =      -136.2480 
-Volume   =     10983.3310 
-SHAKE stats (type/ave/delta) on step 480000
-  2 1.08991 5.88478e-06
-  4 0.944918 0
-  5 0.999914 8.38446e-06
-  6 109.47 0.00121694
----------------- Step   480000 ----- CPU =   1590.9494 (sec) ----------------
-TotEng   =     -3351.2976 KinEng   =       661.6899 Temp     =       305.4815 
-PotEng   =     -4012.9875 E_bond   =         0.3624 E_angle  =         1.8930 
-E_dihed  =         0.4770 E_impro  =         0.0000 E_vdwl   =       833.5632 
-E_coul   =     14664.3355 E_long   =    -19513.6185 Press    =      1616.1777 
-Volume   =     10704.6601 
-SHAKE stats (type/ave/delta) on step 485000
-  2 1.08987 7.05395e-06
-  4 0.944885 0
-  5 0.999879 6.28554e-06
-  6 109.47 0.000553934
----------------- Step   485000 ----- CPU =   1607.6862 (sec) ----------------
-TotEng   =     -3349.9888 KinEng   =       646.9462 Temp     =       298.6748 
-PotEng   =     -3996.9349 E_bond   =         0.1110 E_angle  =         2.9480 
-E_dihed  =         0.5660 E_impro  =         0.0000 E_vdwl   =       763.7989 
-E_coul   =     14750.2604 E_long   =    -19514.6192 Press    =       157.0911 
-Volume   =     10899.4396 
-SHAKE stats (type/ave/delta) on step 490000
-  2 1.09002 2.62939e-06
-  4 0.945019 0
-  5 1.00002 1.36769e-05
-  6 109.47 0.00110471
----------------- Step   490000 ----- CPU =   1624.4574 (sec) ----------------
-TotEng   =     -3399.9260 KinEng   =       634.8831 Temp     =       293.1057 
-PotEng   =     -4034.8091 E_bond   =         1.9484 E_angle  =         5.0128 
-E_dihed  =         1.3551 E_impro  =         0.0000 E_vdwl   =       834.4540 
-E_coul   =     14634.7553 E_long   =    -19512.3348 Press    =      1109.4295 
-Volume   =     10922.1603 
-SHAKE stats (type/ave/delta) on step 495000
-  2 1.09014 2.30345e-06
-  4 0.945119 0
-  5 1.00013 5.64334e-06
-  6 109.47 0.000577606
----------------- Step   495000 ----- CPU =   1641.1562 (sec) ----------------
-TotEng   =     -3350.0335 KinEng   =       623.8490 Temp     =       288.0116 
-PotEng   =     -3973.8825 E_bond   =         0.2721 E_angle  =         6.5728 
-E_dihed  =         0.8448 E_impro  =         0.0000 E_vdwl   =       750.0767 
-E_coul   =     14777.9160 E_long   =    -19509.5649 Press    =      -228.6498 
-Volume   =     11020.7252 
-SHAKE stats (type/ave/delta) on step 500000
-  2 1.09014 1.72575e-06
-  4 0.945126 0
-  5 1.00013 6.12432e-06
-  6 109.47 0.000534046
----------------- Step   500000 ----- CPU =   1658.1286 (sec) ----------------
-TotEng   =     -3379.8614 KinEng   =       642.4468 Temp     =       296.5976 
-PotEng   =     -4022.3082 E_bond   =         0.2926 E_angle  =         3.0088 
-E_dihed  =         0.8012 E_impro  =         0.0000 E_vdwl   =       792.5366 
-E_coul   =     14693.8792 E_long   =    -19512.8267 Press    =        76.2930 
-Volume   =     10971.7476 
-SHAKE stats (type/ave/delta) on step 505000
-  2 1.08995 1.44989e-06
-  4 0.94496 0
-  5 0.999958 5.10979e-06
-  6 109.47 0.000627294
----------------- Step   505000 ----- CPU =   1673.5631 (sec) ----------------
-TotEng   =     -3387.3807 KinEng   =       620.8979 Temp     =       286.6492 
-PotEng   =     -4008.2786 E_bond   =         0.3281 E_angle  =         3.6003 
-E_dihed  =         0.1356 E_impro  =         0.0000 E_vdwl   =       794.3050 
-E_coul   =     14704.1304 E_long   =    -19510.7779 Press    =       120.8377 
-Volume   =     11016.8761 
-SHAKE stats (type/ave/delta) on step 510000
-  2 1.09008 7.04274e-06
-  4 0.945065 0
-  5 1.00007 7.29948e-06
-  6 109.47 0.000620622
----------------- Step   510000 ----- CPU =   1689.1628 (sec) ----------------
-TotEng   =     -3465.7752 KinEng   =       650.5841 Temp     =       300.3543 
-PotEng   =     -4116.3593 E_bond   =         0.7850 E_angle  =         3.5966 
-E_dihed  =         0.3326 E_impro  =         0.0000 E_vdwl   =       816.6881 
-E_coul   =     14575.7190 E_long   =    -19513.4806 Press    =      -152.8554 
-Volume   =     11016.4046 
-SHAKE stats (type/ave/delta) on step 515000
-  2 1.08984 2.14495e-06
-  4 0.94486 0
-  5 0.999854 6.97235e-06
-  6 109.47 0.000655629
----------------- Step   515000 ----- CPU =   1704.9587 (sec) ----------------
-TotEng   =     -3390.1742 KinEng   =       631.0507 Temp     =       291.3364 
-PotEng   =     -4021.2248 E_bond   =         0.7114 E_angle  =         6.0247 
-E_dihed  =         0.2509 E_impro  =         0.0000 E_vdwl   =       790.3832 
-E_coul   =     14695.3747 E_long   =    -19513.9698 Press    =       401.8575 
-Volume   =     10775.1615 
-SHAKE stats (type/ave/delta) on step 520000
-  2 1.08996 7.65966e-07
-  4 0.944964 0
-  5 0.999962 3.87196e-06
-  6 109.47 0.000382465
----------------- Step   520000 ----- CPU =   1720.0149 (sec) ----------------
-TotEng   =     -3295.4511 KinEng   =       648.3426 Temp     =       299.3195 
-PotEng   =     -3943.7936 E_bond   =         0.5606 E_angle  =         4.3234 
-E_dihed  =         0.3534 E_impro  =         0.0000 E_vdwl   =       700.7675 
-E_coul   =     14861.4205 E_long   =    -19511.2189 Press    =      -974.9133 
-Volume   =     11153.4514 
-SHAKE stats (type/ave/delta) on step 525000
-  2 1.08996 8.8107e-06
-  4 0.944967 0
-  5 0.999968 1.10566e-05
-  6 109.47 0.00107087
----------------- Step   525000 ----- CPU =   1735.1910 (sec) ----------------
-TotEng   =     -3309.0919 KinEng   =       645.2583 Temp     =       297.8956 
-PotEng   =     -3954.3502 E_bond   =         0.2439 E_angle  =         7.1710 
-E_dihed  =         1.3014 E_impro  =         0.0000 E_vdwl   =       777.9490 
-E_coul   =     14767.4205 E_long   =    -19508.4360 Press    =       980.7227 
-Volume   =     10860.4086 
-SHAKE stats (type/ave/delta) on step 530000
-  2 1.09001 9.42784e-07
-  4 0.945012 0
-  5 1.00001 3.86236e-06
-  6 109.47 0.000364723
----------------- Step   530000 ----- CPU =   1751.6289 (sec) ----------------
-TotEng   =     -3352.2777 KinEng   =       648.3296 Temp     =       299.3135 
-PotEng   =     -4000.6072 E_bond   =         1.3671 E_angle  =         4.2170 
-E_dihed  =         1.5189 E_impro  =         0.0000 E_vdwl   =       781.2956 
-E_coul   =     14722.9995 E_long   =    -19512.0053 Press    =       345.4581 
-Volume   =     10859.6920 
-SHAKE stats (type/ave/delta) on step 535000
-  2 1.09002 2.82223e-07
-  4 0.945013 0
-  5 1.00001 3.97869e-06
-  6 109.47 0.000386516
----------------- Step   535000 ----- CPU =   1767.8528 (sec) ----------------
-TotEng   =     -3398.1619 KinEng   =       649.1152 Temp     =       299.6762 
-PotEng   =     -4047.2772 E_bond   =         0.7826 E_angle  =         3.6564 
-E_dihed  =         0.6755 E_impro  =         0.0000 E_vdwl   =       811.7550 
-E_coul   =     14648.7207 E_long   =    -19512.8674 Press    =       326.7612 
-Volume   =     11184.5862 
-SHAKE stats (type/ave/delta) on step 540000
-  2 1.08991 1.15242e-06
-  4 0.944922 0
-  5 0.999917 5.98759e-06
-  6 109.47 0.000499452
----------------- Step   540000 ----- CPU =   1783.5313 (sec) ----------------
-TotEng   =     -3360.6194 KinEng   =       630.9125 Temp     =       291.2726 
-PotEng   =     -3991.5320 E_bond   =         1.8303 E_angle  =         2.6492 
-E_dihed  =         0.4112 E_impro  =         0.0000 E_vdwl   =       805.5291 
-E_coul   =     14707.0897 E_long   =    -19509.0414 Press    =       748.8061 
-Volume   =     10944.3089 
-SHAKE stats (type/ave/delta) on step 545000
-  2 1.09006 1.86512e-06
-  4 0.945051 0
-  5 1.00006 4.85584e-06
-  6 109.47 0.00074338
----------------- Step   545000 ----- CPU =   1799.4880 (sec) ----------------
-TotEng   =     -3336.2359 KinEng   =       626.9543 Temp     =       289.4452 
-PotEng   =     -3963.1902 E_bond   =         0.6323 E_angle  =         2.9862 
-E_dihed  =         0.3125 E_impro  =         0.0000 E_vdwl   =       750.7621 
-E_coul   =     14794.5179 E_long   =    -19512.4012 Press    =       -47.5376 
-Volume   =     11013.2068 
-SHAKE stats (type/ave/delta) on step 550000
-  2 1.08994 2.18159e-06
-  4 0.944949 0
-  5 0.999947 6.26787e-06
-  6 109.47 0.000681568
----------------- Step   550000 ----- CPU =   1815.5206 (sec) ----------------
-TotEng   =     -3322.2810 KinEng   =       631.5810 Temp     =       291.5812 
-PotEng   =     -3953.8620 E_bond   =         0.0753 E_angle  =         4.9893 
-E_dihed  =         0.3731 E_impro  =         0.0000 E_vdwl   =       786.7230 
-E_coul   =     14763.7673 E_long   =    -19509.7899 Press    =        11.2220 
-Volume   =     11294.6714 
-SHAKE stats (type/ave/delta) on step 555000
-  2 1.09002 1.38027e-07
-  4 0.945015 1.66533e-15
-  5 1.00002 3.85442e-06
-  6 109.47 0.000347532
----------------- Step   555000 ----- CPU =   1831.7423 (sec) ----------------
-TotEng   =     -3298.2016 KinEng   =       679.4392 Temp     =       313.6758 
-PotEng   =     -3977.6408 E_bond   =         0.7280 E_angle  =         2.8456 
-E_dihed  =         0.6956 E_impro  =         0.0000 E_vdwl   =       723.8394 
-E_coul   =     14804.0404 E_long   =    -19509.7898 Press    =      -154.0221 
-Volume   =     10632.4726 
-SHAKE stats (type/ave/delta) on step 560000
-  2 1.09006 8.63682e-08
-  4 0.945054 0
-  5 1.00006 3.72221e-06
-  6 109.47 0.000382442
----------------- Step   560000 ----- CPU =   1847.9856 (sec) ----------------
-TotEng   =     -3388.8058 KinEng   =       596.8976 Temp     =       275.5690 
-PotEng   =     -3985.7035 E_bond   =         0.2378 E_angle  =         3.3068 
-E_dihed  =         0.6182 E_impro  =         0.0000 E_vdwl   =       703.6019 
-E_coul   =     14816.6649 E_long   =    -19510.1331 Press    =     -1120.3412 
-Volume   =     10905.1748 
-SHAKE stats (type/ave/delta) on step 565000
-  2 1.09007 9.01196e-07
-  4 0.945057 0
-  5 1.00006 5.6266e-06
-  6 109.47 0.000442345
----------------- Step   565000 ----- CPU =   1864.2667 (sec) ----------------
-TotEng   =     -3293.1093 KinEng   =       655.1954 Temp     =       302.4832 
-PotEng   =     -3948.3048 E_bond   =         0.3335 E_angle  =         5.0447 
-E_dihed  =         0.5775 E_impro  =         0.0000 E_vdwl   =       712.5188 
-E_coul   =     14845.5543 E_long   =    -19512.3335 Press    =     -1184.1331 
-Volume   =     11301.1493 
-SHAKE stats (type/ave/delta) on step 570000
-  2 1.09 1.60328e-06
-  4 0.944999 0
-  5 0.999999 8.6465e-06
-  6 109.47 0.000854162
----------------- Step   570000 ----- CPU =   1880.7251 (sec) ----------------
-TotEng   =     -3289.4864 KinEng   =       682.0314 Temp     =       314.8726 
-PotEng   =     -3971.5177 E_bond   =         0.5907 E_angle  =         2.9297 
-E_dihed  =         0.4350 E_impro  =         0.0000 E_vdwl   =       755.1681 
-E_coul   =     14781.2548 E_long   =    -19511.8962 Press    =        51.3913 
-Volume   =     11040.4377 
-SHAKE stats (type/ave/delta) on step 575000
-  2 1.09009 1.67772e-06
-  4 0.945082 0
-  5 1.00009 4.23413e-06
-  6 109.47 0.000507334
----------------- Step   575000 ----- CPU =   1897.0055 (sec) ----------------
-TotEng   =     -3390.8658 KinEng   =       642.8947 Temp     =       296.8044 
-PotEng   =     -4033.7605 E_bond   =         1.2138 E_angle  =         5.8848 
-E_dihed  =         1.2302 E_impro  =         0.0000 E_vdwl   =       799.0931 
-E_coul   =     14669.1485 E_long   =    -19510.3309 Press    =       757.0579 
-Volume   =     10739.2278 
-SHAKE stats (type/ave/delta) on step 580000
-  2 1.09 1.15274e-06
-  4 0.945002 0
-  5 1 4.91842e-06
-  6 109.47 0.000440754
----------------- Step   580000 ----- CPU =   1913.2326 (sec) ----------------
-TotEng   =     -3405.1464 KinEng   =       636.1459 Temp     =       293.6887 
-PotEng   =     -4041.2923 E_bond   =         0.5369 E_angle  =         4.9860 
-E_dihed  =         0.6461 E_impro  =         0.0000 E_vdwl   =       730.4405 
-E_coul   =     14731.0256 E_long   =    -19508.9275 Press    =     -1425.2107 
-Volume   =     11149.4207 
-SHAKE stats (type/ave/delta) on step 585000
-  2 1.09002 5.89092e-07
-  4 0.945018 0
-  5 1.00002 4.02459e-06
-  6 109.47 0.000404058
----------------- Step   585000 ----- CPU =   1929.4653 (sec) ----------------
-TotEng   =     -3389.3734 KinEng   =       606.3754 Temp     =       279.9446 
-PotEng   =     -3995.7488 E_bond   =         0.2748 E_angle  =         3.0965 
-E_dihed  =         1.5121 E_impro  =         0.0000 E_vdwl   =       786.6295 
-E_coul   =     14724.9535 E_long   =    -19512.2153 Press    =       206.7507 
-Volume   =     11127.8278 
-SHAKE stats (type/ave/delta) on step 590000
-  2 1.09012 1.16495e-06
-  4 0.945106 0
-  5 1.00011 7.42468e-06
-  6 109.47 0.00059536
----------------- Step   590000 ----- CPU =   1945.6613 (sec) ----------------
-TotEng   =     -3308.5757 KinEng   =       648.1827 Temp     =       299.2457 
-PotEng   =     -3956.7585 E_bond   =         1.1371 E_angle  =         5.2972 
-E_dihed  =         0.5491 E_impro  =         0.0000 E_vdwl   =       757.8299 
-E_coul   =     14790.4269 E_long   =    -19511.9987 Press    =        72.5632 
-Volume   =     10906.5269 
-SHAKE stats (type/ave/delta) on step 595000
-  2 1.08999 1.34276e-06
-  4 0.944994 0
-  5 0.999992 6.84692e-06
-  6 109.47 0.00070671
----------------- Step   595000 ----- CPU =   1962.2652 (sec) ----------------
-TotEng   =     -3318.2997 KinEng   =       642.6943 Temp     =       296.7119 
-PotEng   =     -3960.9940 E_bond   =         0.7637 E_angle  =         4.6222 
-E_dihed  =         0.7457 E_impro  =         0.0000 E_vdwl   =       756.2850 
-E_coul   =     14790.3605 E_long   =    -19513.7711 Press    =      -229.2713 
-Volume   =     11022.9089 
-SHAKE stats (type/ave/delta) on step 600000
-  2 1.09001 5.4051e-07
-  4 0.945013 0
-  5 1.00001 4.84105e-06
-  6 109.47 0.000457057
----------------- Step   600000 ----- CPU =   1978.8269 (sec) ----------------
-TotEng   =     -3381.8875 KinEng   =       640.2967 Temp     =       295.6050 
-PotEng   =     -4022.1842 E_bond   =         0.4901 E_angle  =         4.8234 
-E_dihed  =         2.4721 E_impro  =         0.0000 E_vdwl   =       747.0620 
-E_coul   =     14733.1857 E_long   =    -19510.2175 Press    =      -804.8711 
-Volume   =     10994.4991 
-SHAKE stats (type/ave/delta) on step 605000
-  2 1.08986 3.38982e-06
-  4 0.944874 0
-  5 0.999869 1.33411e-05
-  6 109.47 0.00131959
----------------- Step   605000 ----- CPU =   1995.7078 (sec) ----------------
-TotEng   =     -3372.7448 KinEng   =       645.1659 Temp     =       297.8529 
-PotEng   =     -4017.9107 E_bond   =         0.1815 E_angle  =         4.7835 
-E_dihed  =         0.1086 E_impro  =         0.0000 E_vdwl   =       720.0435 
-E_coul   =     14769.3520 E_long   =    -19512.3797 Press    =     -1125.4227 
-Volume   =     10975.7907 
-SHAKE stats (type/ave/delta) on step 610000
-  2 1.08991 4.3544e-07
-  4 0.944922 0
-  5 0.999919 3.80426e-06
-  6 109.47 0.000365861
----------------- Step   610000 ----- CPU =   2012.2162 (sec) ----------------
-TotEng   =     -3390.2963 KinEng   =       657.4091 Temp     =       303.5052 
-PotEng   =     -4047.7055 E_bond   =         1.0040 E_angle  =         4.9449 
-E_dihed  =         0.3407 E_impro  =         0.0000 E_vdwl   =       770.6283 
-E_coul   =     14687.4417 E_long   =    -19512.0650 Press    =      -802.9389 
-Volume   =     11062.5388 
-SHAKE stats (type/ave/delta) on step 615000
-  2 1.09006 1.00385e-06
-  4 0.945055 0
-  5 1.00006 5.11953e-06
-  6 109.47 0.000533167
----------------- Step   615000 ----- CPU =   2028.7065 (sec) ----------------
-TotEng   =     -3331.3736 KinEng   =       661.1101 Temp     =       305.2139 
-PotEng   =     -3992.4837 E_bond   =         0.1516 E_angle  =         7.6810 
-E_dihed  =         0.7704 E_impro  =         0.0000 E_vdwl   =       723.8838 
-E_coul   =     14789.1305 E_long   =    -19514.1010 Press    =     -1013.0399 
-Volume   =     10998.0283 
-SHAKE stats (type/ave/delta) on step 620000
-  2 1.09004 8.02663e-07
-  4 0.945033 0
-  5 1.00004 4.96564e-06
-  6 109.47 0.00046422
----------------- Step   620000 ----- CPU =   2045.1392 (sec) ----------------
-TotEng   =     -3359.2318 KinEng   =       630.9976 Temp     =       291.3119 
-PotEng   =     -3990.2294 E_bond   =         0.7151 E_angle  =         3.0356 
-E_dihed  =         0.2656 E_impro  =         0.0000 E_vdwl   =       769.1653 
-E_coul   =     14748.8092 E_long   =    -19512.2202 Press    =       215.9206 
-Volume   =     10866.0196 
-SHAKE stats (type/ave/delta) on step 625000
-  2 1.09002 4.94435e-07
-  4 0.945021 0
-  5 1.00002 4.63035e-06
-  6 109.47 0.000465526
----------------- Step   625000 ----- CPU =   2061.6134 (sec) ----------------
-TotEng   =     -3317.4193 KinEng   =       670.7380 Temp     =       309.6588 
-PotEng   =     -3988.1573 E_bond   =         0.8711 E_angle  =         4.0669 
-E_dihed  =         0.7475 E_impro  =         0.0000 E_vdwl   =       752.9287 
-E_coul   =     14763.7218 E_long   =    -19510.4934 Press    =       173.8376 
-Volume   =     10898.3183 
-SHAKE stats (type/ave/delta) on step 630000
-  2 1.08998 5.88532e-07
-  4 0.944979 0
-  5 0.999979 4.42574e-06
-  6 109.47 0.000375057
----------------- Step   630000 ----- CPU =   2076.8666 (sec) ----------------
-TotEng   =     -3331.8623 KinEng   =       632.2787 Temp     =       291.9033 
-PotEng   =     -3964.1411 E_bond   =         0.5095 E_angle  =         3.2354 
-E_dihed  =         0.9793 E_impro  =         0.0000 E_vdwl   =       722.7219 
-E_coul   =     14817.6266 E_long   =    -19509.2137 Press    =      -743.3779 
-Volume   =     11034.5514 
-SHAKE stats (type/ave/delta) on step 635000
-  2 1.09007 1.50891e-06
-  4 0.945062 0
-  5 1.00007 7.35374e-06
-  6 109.47 0.000639975
----------------- Step   635000 ----- CPU =   2092.3229 (sec) ----------------
-TotEng   =     -3316.0062 KinEng   =       658.6350 Temp     =       304.0712 
-PotEng   =     -3974.6412 E_bond   =         0.0639 E_angle  =         4.4499 
-E_dihed  =         0.0711 E_impro  =         0.0000 E_vdwl   =       737.3087 
-E_coul   =     14793.1050 E_long   =    -19509.6399 Press    =      -287.1022 
-Volume   =     10873.4225 
-SHAKE stats (type/ave/delta) on step 640000
-  2 1.09014 1.05858e-06
-  4 0.945122 0
-  5 1.00013 4.55709e-06
-  6 109.47 0.000403816
----------------- Step   640000 ----- CPU =   2107.5188 (sec) ----------------
-TotEng   =     -3279.7177 KinEng   =       657.0528 Temp     =       303.3407 
-PotEng   =     -3936.7705 E_bond   =         0.2133 E_angle  =         4.3351 
-E_dihed  =         1.0277 E_impro  =         0.0000 E_vdwl   =       719.5524 
-E_coul   =     14850.4088 E_long   =    -19512.3079 Press    =      -640.5654 
-Volume   =     11023.2367 
-SHAKE stats (type/ave/delta) on step 645000
-  2 1.08993 1.26886e-06
-  4 0.94494 0
-  5 0.99994 7.19256e-06
-  6 109.47 0.000609348
----------------- Step   645000 ----- CPU =   2123.1100 (sec) ----------------
-TotEng   =     -3302.7110 KinEng   =       682.8570 Temp     =       315.2537 
-PotEng   =     -3985.5679 E_bond   =         0.0372 E_angle  =         3.7804 
-E_dihed  =         0.1804 E_impro  =         0.0000 E_vdwl   =       735.7855 
-E_coul   =     14783.2915 E_long   =    -19508.6430 Press    =      -395.2596 
-Volume   =     10917.7972 
-SHAKE stats (type/ave/delta) on step 650000
-  2 1.08993 4.47463e-06
-  4 0.944939 0
-  5 0.999935 8.46541e-06
-  6 109.47 0.00126777
----------------- Step   650000 ----- CPU =   2138.9514 (sec) ----------------
-TotEng   =     -3391.2406 KinEng   =       655.9161 Temp     =       302.8159 
-PotEng   =     -4047.1567 E_bond   =         0.7349 E_angle  =         3.5503 
-E_dihed  =         1.4355 E_impro  =         0.0000 E_vdwl   =       820.4389 
-E_coul   =     14639.0967 E_long   =    -19512.4130 Press    =       936.1543 
-Volume   =     10833.9707 
-SHAKE stats (type/ave/delta) on step 655000
-  2 1.08983 1.31745e-06
-  4 0.944851 0
-  5 0.999843 5.00301e-06
-  6 109.47 0.000401618
----------------- Step   655000 ----- CPU =   2155.4704 (sec) ----------------
-TotEng   =     -3296.9343 KinEng   =       692.4131 Temp     =       319.6655 
-PotEng   =     -3989.3474 E_bond   =         0.6215 E_angle  =         7.0148 
-E_dihed  =         0.9912 E_impro  =         0.0000 E_vdwl   =       734.5424 
-E_coul   =     14779.8423 E_long   =    -19512.3596 Press    =      -503.4820 
-Volume   =     10834.4589 
-SHAKE stats (type/ave/delta) on step 660000
-  2 1.09 1.57144e-06
-  4 0.945002 0
-  5 1 1.01156e-05
-  6 109.47 0.000608034
----------------- Step   660000 ----- CPU =   2172.2516 (sec) ----------------
-TotEng   =     -3368.0153 KinEng   =       654.8490 Temp     =       302.3233 
-PotEng   =     -4022.8643 E_bond   =         0.0440 E_angle  =         5.3146 
-E_dihed  =         0.2416 E_impro  =         0.0000 E_vdwl   =       833.8730 
-E_coul   =     14648.3455 E_long   =    -19510.6829 Press    =       607.4825 
-Volume   =     11229.7422 
-SHAKE stats (type/ave/delta) on step 665000
-  2 1.08993 7.57358e-07
-  4 0.944943 0
-  5 0.999941 3.76452e-06
-  6 109.47 0.000372715
----------------- Step   665000 ----- CPU =   2188.7037 (sec) ----------------
-TotEng   =     -3373.5224 KinEng   =       642.4949 Temp     =       296.6198 
-PotEng   =     -4016.0173 E_bond   =         0.1890 E_angle  =         4.0993 
-E_dihed  =         0.9266 E_impro  =         0.0000 E_vdwl   =       772.2226 
-E_coul   =     14718.1981 E_long   =    -19511.6529 Press    =      -337.9830 
-Volume   =     11097.7491 
-SHAKE stats (type/ave/delta) on step 670000
-  2 1.0899 2.64071e-06
-  4 0.944914 0
-  5 0.999909 6.2131e-06
-  6 109.47 0.000627937
----------------- Step   670000 ----- CPU =   2205.2337 (sec) ----------------
-TotEng   =     -3319.0970 KinEng   =       635.7548 Temp     =       293.5081 
-PotEng   =     -3954.8518 E_bond   =         0.1762 E_angle  =         5.1062 
-E_dihed  =         0.1371 E_impro  =         0.0000 E_vdwl   =       739.7343 
-E_coul   =     14813.8992 E_long   =    -19513.9048 Press    =      -430.7662 
-Volume   =     11007.3521 
-SHAKE stats (type/ave/delta) on step 675000
-  2 1.09003 2.31699e-07
-  4 0.945023 0
-  5 1.00003 3.9079e-06
-  6 109.47 0.000361694
----------------- Step   675000 ----- CPU =   2221.9780 (sec) ----------------
-TotEng   =     -3368.0673 KinEng   =       649.9940 Temp     =       300.0819 
-PotEng   =     -4018.0613 E_bond   =         1.3253 E_angle  =         3.2472 
-E_dihed  =         0.2604 E_impro  =         0.0000 E_vdwl   =       769.8140 
-E_coul   =     14717.8217 E_long   =    -19510.5297 Press    =      -250.2360 
-Volume   =     10867.3897 
-SHAKE stats (type/ave/delta) on step 680000
-  2 1.09 6.52624e-07
-  4 0.945001 0
-  5 1 3.73153e-06
-  6 109.47 0.000338212
----------------- Step   680000 ----- CPU =   2238.4620 (sec) ----------------
-TotEng   =     -3337.1203 KinEng   =       645.6969 Temp     =       298.0981 
-PotEng   =     -3982.8172 E_bond   =         0.0021 E_angle  =         4.7730 
-E_dihed  =         0.3170 E_impro  =         0.0000 E_vdwl   =       793.0648 
-E_coul   =     14728.1759 E_long   =    -19509.1500 Press    =       714.8781 
-Volume   =     10889.8077 
-SHAKE stats (type/ave/delta) on step 685000
-  2 1.08992 3.9449e-08
-  4 0.944928 0
-  5 0.999925 3.51801e-06
-  6 109.47 0.000347556
----------------- Step   685000 ----- CPU =   2255.1813 (sec) ----------------
-TotEng   =     -3340.5763 KinEng   =       646.7275 Temp     =       298.5738 
-PotEng   =     -3987.3037 E_bond   =         0.3741 E_angle  =         1.9598 
-E_dihed  =         0.0250 E_impro  =         0.0000 E_vdwl   =       763.9155 
-E_coul   =     14759.2495 E_long   =    -19512.8277 Press    =        85.1101 
-Volume   =     10862.0226 
-SHAKE stats (type/ave/delta) on step 690000
-  2 1.08997 1.41546e-06
-  4 0.944976 0
-  5 0.999977 1.07463e-05
-  6 109.47 0.000909326
----------------- Step   690000 ----- CPU =   2271.7362 (sec) ----------------
-TotEng   =     -3328.2494 KinEng   =       664.4115 Temp     =       306.7380 
-PotEng   =     -3992.6609 E_bond   =         1.7411 E_angle  =         2.6232 
-E_dihed  =         1.6178 E_impro  =         0.0000 E_vdwl   =       721.2357 
-E_coul   =     14793.4986 E_long   =    -19513.3773 Press    =      -821.6515 
-Volume   =     10974.5990 
-SHAKE stats (type/ave/delta) on step 695000
-  2 1.09 9.41634e-07
-  4 0.944999 0
-  5 1 5.1528e-06
-  6 109.47 0.000515286
----------------- Step   695000 ----- CPU =   2288.1674 (sec) ----------------
-TotEng   =     -3332.7387 KinEng   =       642.3934 Temp     =       296.5729 
-PotEng   =     -3975.1321 E_bond   =         0.0881 E_angle  =         3.5054 
-E_dihed  =         1.5244 E_impro  =         0.0000 E_vdwl   =       718.9446 
-E_coul   =     14813.4511 E_long   =    -19512.6457 Press    =      -709.6340 
-Volume   =     11011.3306 
-SHAKE stats (type/ave/delta) on step 700000
-  2 1.09001 1.6043e-06
-  4 0.945008 0
-  5 1.00001 1.47202e-05
-  6 109.47 0.00187717
----------------- Step   700000 ----- CPU =   2304.5044 (sec) ----------------
-TotEng   =     -3299.4698 KinEng   =       646.2787 Temp     =       298.3666 
-PotEng   =     -3945.7485 E_bond   =         0.5926 E_angle  =         2.1513 
-E_dihed  =         0.1965 E_impro  =         0.0000 E_vdwl   =       729.9609 
-E_coul   =     14833.7119 E_long   =    -19512.3617 Press    =      -447.2285 
-Volume   =     11092.6070 
-SHAKE stats (type/ave/delta) on step 705000
-  2 1.09007 1.15759e-07
-  4 0.94506 0
-  5 1.00006 4.68331e-06
-  6 109.47 0.000395489
----------------- Step   705000 ----- CPU =   2321.2460 (sec) ----------------
-TotEng   =     -3370.4289 KinEng   =       656.0439 Temp     =       302.8750 
-PotEng   =     -4026.4728 E_bond   =         0.7659 E_angle  =         3.8427 
-E_dihed  =         0.7904 E_impro  =         0.0000 E_vdwl   =       793.8834 
-E_coul   =     14686.1890 E_long   =    -19511.9440 Press    =       137.5538 
-Volume   =     10865.9034 
-SHAKE stats (type/ave/delta) on step 710000
-  2 1.09005 9.08465e-07
-  4 0.945047 0
-  5 1.00005 4.5704e-06
-  6 109.47 0.000396592
----------------- Step   710000 ----- CPU =   2337.8714 (sec) ----------------
-TotEng   =     -3364.0465 KinEng   =       593.1120 Temp     =       273.8213 
-PotEng   =     -3957.1586 E_bond   =         0.3551 E_angle  =         2.5764 
-E_dihed  =         0.3287 E_impro  =         0.0000 E_vdwl   =       790.9759 
-E_coul   =     14761.9445 E_long   =    -19513.3392 Press    =       264.0083 
-Volume   =     11203.0317 
-SHAKE stats (type/ave/delta) on step 715000
-  2 1.08998 6.78621e-07
-  4 0.944978 0
-  5 0.999978 3.94602e-06
-  6 109.47 0.000414975
----------------- Step   715000 ----- CPU =   2354.4214 (sec) ----------------
-TotEng   =     -3400.8998 KinEng   =       624.4058 Temp     =       288.2686 
-PotEng   =     -4025.3056 E_bond   =         0.5658 E_angle  =         3.6743 
-E_dihed  =         1.0385 E_impro  =         0.0000 E_vdwl   =       764.8902 
-E_coul   =     14717.4841 E_long   =    -19512.9584 Press    =      -428.3133 
-Volume   =     10907.3571 
-SHAKE stats (type/ave/delta) on step 720000
-  2 1.09001 1.51298e-06
-  4 0.945009 0
-  5 1.00001 7.22233e-06
-  6 109.47 0.000727019
----------------- Step   720000 ----- CPU =   2371.1030 (sec) ----------------
-TotEng   =     -3384.5747 KinEng   =       646.4758 Temp     =       298.4577 
-PotEng   =     -4031.0504 E_bond   =         0.1498 E_angle  =         5.0492 
-E_dihed  =         1.3531 E_impro  =         0.0000 E_vdwl   =       810.5526 
-E_coul   =     14664.3841 E_long   =    -19512.5393 Press    =       913.4755 
-Volume   =     10729.0265 
-SHAKE stats (type/ave/delta) on step 725000
-  2 1.09004 1.63793e-07
-  4 0.945033 0
-  5 1.00004 3.92376e-06
-  6 109.47 0.000382857
----------------- Step   725000 ----- CPU =   2388.0104 (sec) ----------------
-TotEng   =     -3397.8623 KinEng   =       659.0294 Temp     =       304.2533 
-PotEng   =     -4056.8917 E_bond   =         0.1036 E_angle  =         2.6418 
-E_dihed  =         0.3056 E_impro  =         0.0000 E_vdwl   =       856.2588 
-E_coul   =     14596.7363 E_long   =    -19512.9379 Press    =      1250.8007 
-Volume   =     10933.7686 
-SHAKE stats (type/ave/delta) on step 730000
-  2 1.09 6.87713e-08
-  4 0.944996 0
-  5 0.999996 3.37523e-06
-  6 109.47 0.000359369
----------------- Step   730000 ----- CPU =   2404.5915 (sec) ----------------
-TotEng   =     -3268.8540 KinEng   =       674.3295 Temp     =       311.3169 
-PotEng   =     -3943.1835 E_bond   =         0.1443 E_angle  =         3.2241 
-E_dihed  =         1.7509 E_impro  =         0.0000 E_vdwl   =       690.9829 
-E_coul   =     14873.0196 E_long   =    -19512.3053 Press    =      -962.8847 
-Volume   =     11128.5301 
-SHAKE stats (type/ave/delta) on step 735000
-  2 1.09005 8.12586e-07
-  4 0.945048 0
-  5 1.00005 5.98904e-06
-  6 109.47 0.000677708
----------------- Step   735000 ----- CPU =   2421.0725 (sec) ----------------
-TotEng   =     -3301.4787 KinEng   =       659.7152 Temp     =       304.5699 
-PotEng   =     -3961.1939 E_bond   =         0.8136 E_angle  =         2.9836 
-E_dihed  =         0.6262 E_impro  =         0.0000 E_vdwl   =       774.3274 
-E_coul   =     14768.8976 E_long   =    -19508.8423 Press    =       238.5646 
-Volume   =     11039.3417 
-SHAKE stats (type/ave/delta) on step 740000
-  2 1.08995 1.1374e-06
-  4 0.944959 0
-  5 0.999957 7.40453e-06
-  6 109.47 0.000594286
----------------- Step   740000 ----- CPU =   2437.7653 (sec) ----------------
-TotEng   =     -3303.5379 KinEng   =       641.0251 Temp     =       295.9412 
-PotEng   =     -3944.5630 E_bond   =         0.6875 E_angle  =         4.9340 
-E_dihed  =         0.5018 E_impro  =         0.0000 E_vdwl   =       736.5085 
-E_coul   =     14824.4866 E_long   =    -19511.6815 Press    =      -746.2599 
-Volume   =     11369.9111 
-SHAKE stats (type/ave/delta) on step 745000
-  2 1.08995 1.73178e-06
-  4 0.944954 0
-  5 0.999951 5.87327e-06
-  6 109.47 0.000580155
----------------- Step   745000 ----- CPU =   2454.3847 (sec) ----------------
-TotEng   =     -3380.9943 KinEng   =       648.6434 Temp     =       299.4584 
-PotEng   =     -4029.6376 E_bond   =         0.5946 E_angle  =         5.8289 
-E_dihed  =         0.8826 E_impro  =         0.0000 E_vdwl   =       792.8024 
-E_coul   =     14684.1589 E_long   =    -19513.9050 Press    =       222.3009 
-Volume   =     10817.7974 
-SHAKE stats (type/ave/delta) on step 750000
-  2 1.09001 1.35671e-06
-  4 0.945014 0
-  5 1.00001 8.03904e-06
-  6 109.47 0.000933044
----------------- Step   750000 ----- CPU =   2471.0780 (sec) ----------------
-TotEng   =     -3316.5166 KinEng   =       675.7358 Temp     =       311.9661 
-PotEng   =     -3992.2525 E_bond   =         0.9607 E_angle  =         2.4583 
-E_dihed  =         0.5990 E_impro  =         0.0000 E_vdwl   =       749.7112 
-E_coul   =     14766.8939 E_long   =    -19512.8755 Press    =      -466.6989 
-Volume   =     11034.6913 
-SHAKE stats (type/ave/delta) on step 755000
-  2 1.09003 3.07666e-06
-  4 0.945026 0
-  5 1.00003 5.21931e-06
-  6 109.47 0.000465758
----------------- Step   755000 ----- CPU =   2486.3569 (sec) ----------------
-TotEng   =     -3337.5102 KinEng   =       690.7891 Temp     =       318.9157 
-PotEng   =     -4028.2993 E_bond   =         0.4094 E_angle  =         2.5615 
-E_dihed  =         0.2281 E_impro  =         0.0000 E_vdwl   =       828.7340 
-E_coul   =     14650.6008 E_long   =    -19510.8330 Press    =       484.8669 
-Volume   =     11295.0763 
-SHAKE stats (type/ave/delta) on step 760000
-  2 1.09003 1.48053e-06
-  4 0.945022 0
-  5 1.00002 1.0816e-05
-  6 109.47 0.000752112
----------------- Step   760000 ----- CPU =   2501.5872 (sec) ----------------
-TotEng   =     -3427.8264 KinEng   =       609.8720 Temp     =       281.5588 
-PotEng   =     -4037.6984 E_bond   =         0.4534 E_angle  =         2.5869 
-E_dihed  =         0.0999 E_impro  =         0.0000 E_vdwl   =       738.8067 
-E_coul   =     14733.5477 E_long   =    -19513.1930 Press    =      -749.8233 
-Volume   =     10996.5660 
-SHAKE stats (type/ave/delta) on step 765000
-  2 1.0901 1.05674e-06
-  4 0.94509 0
-  5 1.0001 7.41385e-06
-  6 109.47 0.000573533
----------------- Step   765000 ----- CPU =   2517.0341 (sec) ----------------
-TotEng   =     -3399.3032 KinEng   =       625.3625 Temp     =       288.7103 
-PotEng   =     -4024.6657 E_bond   =         0.1579 E_angle  =         3.4720 
-E_dihed  =         1.1388 E_impro  =         0.0000 E_vdwl   =       761.6370 
-E_coul   =     14719.7538 E_long   =    -19510.8253 Press    =      -577.3093 
-Volume   =     11189.7670 
-SHAKE stats (type/ave/delta) on step 770000
-  2 1.08998 9.65989e-07
-  4 0.944979 0
-  5 0.999978 5.46148e-06
-  6 109.47 0.000520313
----------------- Step   770000 ----- CPU =   2532.3283 (sec) ----------------
-TotEng   =     -3303.0997 KinEng   =       686.8938 Temp     =       317.1174 
-PotEng   =     -3989.9935 E_bond   =         0.3176 E_angle  =         6.0181 
-E_dihed  =         0.6440 E_impro  =         0.0000 E_vdwl   =       718.0080 
-E_coul   =     14797.8705 E_long   =    -19512.8518 Press    =      -592.1673 
-Volume   =     10786.0831 
-SHAKE stats (type/ave/delta) on step 775000
-  2 1.08989 4.81468e-07
-  4 0.944905 0
-  5 0.999901 3.99088e-06
-  6 109.47 0.000378314
----------------- Step   775000 ----- CPU =   2547.0687 (sec) ----------------
-TotEng   =     -3446.1204 KinEng   =       627.2982 Temp     =       289.6040 
-PotEng   =     -4073.4187 E_bond   =         0.0798 E_angle  =         2.6781 
-E_dihed  =         0.8494 E_impro  =         0.0000 E_vdwl   =       788.5196 
-E_coul   =     14648.8185 E_long   =    -19514.3640 Press    =       105.0855 
-Volume   =     10794.6966 
-SHAKE stats (type/ave/delta) on step 780000
-  2 1.09005 5.50779e-07
-  4 0.945043 0
-  5 1.00005 5.61473e-06
-  6 109.47 0.000549909
----------------- Step   780000 ----- CPU =   2563.2340 (sec) ----------------
-TotEng   =     -3329.4885 KinEng   =       657.3955 Temp     =       303.4990 
-PotEng   =     -3986.8840 E_bond   =         0.1514 E_angle  =         6.2145 
-E_dihed  =         0.1097 E_impro  =         0.0000 E_vdwl   =       793.2367 
-E_coul   =     14726.5894 E_long   =    -19513.1858 Press    =       231.4813 
-Volume   =     11193.7836 
-SHAKE stats (type/ave/delta) on step 785000
-  2 1.08988 1.26505e-06
-  4 0.944899 0
-  5 0.999894 4.59534e-06
-  6 109.47 0.00044268
----------------- Step   785000 ----- CPU =   2579.4477 (sec) ----------------
-TotEng   =     -3298.7965 KinEng   =       658.2442 Temp     =       303.8908 
-PotEng   =     -3957.0407 E_bond   =         0.0164 E_angle  =         3.1728 
-E_dihed  =         0.6118 E_impro  =         0.0000 E_vdwl   =       777.9277 
-E_coul   =     14772.1874 E_long   =    -19510.9569 Press    =       689.9447 
-Volume   =     10967.6021 
-SHAKE stats (type/ave/delta) on step 790000
-  2 1.08999 3.31294e-07
-  4 0.944995 0
-  5 0.999995 4.17145e-06
-  6 109.47 0.000410847
----------------- Step   790000 ----- CPU =   2596.4760 (sec) ----------------
-TotEng   =     -3364.7510 KinEng   =       644.9928 Temp     =       297.7730 
-PotEng   =     -4009.7438 E_bond   =         0.9704 E_angle  =         3.4794 
-E_dihed  =         0.7273 E_impro  =         0.0000 E_vdwl   =       753.8344 
-E_coul   =     14740.5586 E_long   =    -19509.3138 Press    =      -347.6725 
-Volume   =     10854.6081 
-SHAKE stats (type/ave/delta) on step 795000
-  2 1.08993 3.01532e-07
-  4 0.944941 0
-  5 0.999939 5.72528e-06
-  6 109.47 0.000471864
----------------- Step   795000 ----- CPU =   2613.3136 (sec) ----------------
-TotEng   =     -3330.1584 KinEng   =       651.5829 Temp     =       300.8154 
-PotEng   =     -3981.7412 E_bond   =         0.3352 E_angle  =         1.3391 
-E_dihed  =         0.2466 E_impro  =         0.0000 E_vdwl   =       736.2932 
-E_coul   =     14790.3160 E_long   =    -19510.2713 Press    =      -552.5015 
-Volume   =     11094.5246 
-SHAKE stats (type/ave/delta) on step 800000
-  2 1.09014 1.28871e-06
-  4 0.945121 0
-  5 1.00013 5.46071e-06
-  6 109.47 0.000456658
----------------- Step   800000 ----- CPU =   2630.0002 (sec) ----------------
-TotEng   =     -3343.4011 KinEng   =       647.5960 Temp     =       298.9748 
-PotEng   =     -3990.9972 E_bond   =         0.2231 E_angle  =         1.8418 
-E_dihed  =         1.3925 E_impro  =         0.0000 E_vdwl   =       761.6570 
-E_coul   =     14752.5780 E_long   =    -19508.6896 Press    =       194.6748 
-Volume   =     10658.7625 
-SHAKE stats (type/ave/delta) on step 805000
-  2 1.08996 8.32091e-08
-  4 0.944965 0
-  5 0.999964 4.26077e-06
-  6 109.47 0.000356195
----------------- Step   805000 ----- CPU =   2646.5180 (sec) ----------------
-TotEng   =     -3301.7761 KinEng   =       653.3069 Temp     =       301.6114 
-PotEng   =     -3955.0830 E_bond   =         1.0403 E_angle  =         4.0260 
-E_dihed  =         0.4826 E_impro  =         0.0000 E_vdwl   =       739.2142 
-E_coul   =     14810.3421 E_long   =    -19510.1883 Press    =      -338.6480 
-Volume   =     11081.3224 
-SHAKE stats (type/ave/delta) on step 810000
-  2 1.08992 7.9878e-07
-  4 0.944929 0
-  5 0.999925 5.73848e-06
-  6 109.47 0.000558535
----------------- Step   810000 ----- CPU =   2663.2987 (sec) ----------------
-TotEng   =     -3325.1998 KinEng   =       660.6689 Temp     =       305.0102 
-PotEng   =     -3985.8687 E_bond   =         0.2097 E_angle  =         3.9176 
-E_dihed  =         0.7014 E_impro  =         0.0000 E_vdwl   =       738.8092 
-E_coul   =     14783.4794 E_long   =    -19512.9859 Press    =      -123.0521 
-Volume   =     10888.6677 
-SHAKE stats (type/ave/delta) on step 815000
-  2 1.09004 1.14559e-06
-  4 0.945034 0
-  5 1.00004 6.16133e-06
-  6 109.47 0.000537153
----------------- Step   815000 ----- CPU =   2680.3205 (sec) ----------------
-TotEng   =     -3308.0094 KinEng   =       654.8734 Temp     =       302.3346 
-PotEng   =     -3962.8827 E_bond   =         0.9274 E_angle  =         3.5432 
-E_dihed  =         1.1982 E_impro  =         0.0000 E_vdwl   =       757.4790 
-E_coul   =     14784.2952 E_long   =    -19510.3258 Press    =        15.3616 
-Volume   =     11313.9846 
-SHAKE stats (type/ave/delta) on step 820000
-  2 1.09 9.6519e-07
-  4 0.945003 0
-  5 1 9.39541e-06
-  6 109.47 0.000804458
----------------- Step   820000 ----- CPU =   2696.9231 (sec) ----------------
-TotEng   =     -3381.4558 KinEng   =       631.8358 Temp     =       291.6988 
-PotEng   =     -4013.2916 E_bond   =         0.5561 E_angle  =         2.9797 
-E_dihed  =         0.3120 E_impro  =         0.0000 E_vdwl   =       750.1410 
-E_coul   =     14746.5346 E_long   =    -19513.8150 Press    =      -731.1339 
-Volume   =     11112.6620 
-SHAKE stats (type/ave/delta) on step 825000
-  2 1.08997 1.33259e-06
-  4 0.944974 0
-  5 0.999974 8.13997e-06
-  6 109.47 0.000635567
----------------- Step   825000 ----- CPU =   2713.4546 (sec) ----------------
-TotEng   =     -3321.3911 KinEng   =       637.8557 Temp     =       294.4780 
-PotEng   =     -3959.2468 E_bond   =         1.5724 E_angle  =         4.7031 
-E_dihed  =         1.8032 E_impro  =         0.0000 E_vdwl   =       786.5010 
-E_coul   =     14754.9369 E_long   =    -19508.7634 Press    =       465.6949 
-Volume   =     10984.1727 
-SHAKE stats (type/ave/delta) on step 830000
-  2 1.09004 8.25151e-07
-  4 0.945038 0
-  5 1.00004 5.08278e-06
-  6 109.47 0.000568101
----------------- Step   830000 ----- CPU =   2729.7949 (sec) ----------------
-TotEng   =     -3381.8018 KinEng   =       636.2063 Temp     =       293.7166 
-PotEng   =     -4018.0081 E_bond   =         0.2614 E_angle  =         2.8888 
-E_dihed  =         1.4160 E_impro  =         0.0000 E_vdwl   =       803.3265 
-E_coul   =     14686.6869 E_long   =    -19512.5876 Press    =       280.2756 
-Volume   =     11077.8449 
-SHAKE stats (type/ave/delta) on step 835000
-  2 1.09009 6.72695e-07
-  4 0.945075 0
-  5 1.00008 3.92523e-06
-  6 109.47 0.000389242
----------------- Step   835000 ----- CPU =   2746.1420 (sec) ----------------
-TotEng   =     -3393.7217 KinEng   =       607.9322 Temp     =       280.6633 
-PotEng   =     -4001.6539 E_bond   =         0.1104 E_angle  =         4.0519 
-E_dihed  =         0.5856 E_impro  =         0.0000 E_vdwl   =       777.3811 
-E_coul   =     14728.3093 E_long   =    -19512.0921 Press    =      -386.8175 
-Volume   =     11161.9530 
-SHAKE stats (type/ave/delta) on step 840000
-  2 1.08996 6.37921e-07
-  4 0.944964 0
-  5 0.999963 6.14692e-06
-  6 109.47 0.000624342
----------------- Step   840000 ----- CPU =   2762.5032 (sec) ----------------
-TotEng   =     -3323.6709 KinEng   =       648.2519 Temp     =       299.2776 
-PotEng   =     -3971.9228 E_bond   =         1.4477 E_angle  =         4.2466 
-E_dihed  =         0.3156 E_impro  =         0.0000 E_vdwl   =       745.1425 
-E_coul   =     14786.9238 E_long   =    -19509.9990 Press    =      -341.3041 
-Volume   =     10931.9102 
-SHAKE stats (type/ave/delta) on step 845000
-  2 1.09012 3.41314e-06
-  4 0.9451 0
-  5 1.00011 8.49163e-06
-  6 109.47 0.000991899
----------------- Step   845000 ----- CPU =   2778.9334 (sec) ----------------
-TotEng   =     -3354.3761 KinEng   =       670.6813 Temp     =       309.6326 
-PotEng   =     -4025.0574 E_bond   =         0.0559 E_angle  =         4.4902 
-E_dihed  =         1.5608 E_impro  =         0.0000 E_vdwl   =       771.0057 
-E_coul   =     14709.8358 E_long   =    -19512.0058 Press    =      -261.6454 
-Volume   =     10924.0603 
-SHAKE stats (type/ave/delta) on step 850000
-  2 1.09002 1.87892e-06
-  4 0.945018 0
-  5 1.00002 6.5771e-06
-  6 109.47 0.000452768
----------------- Step   850000 ----- CPU =   2795.1818 (sec) ----------------
-TotEng   =     -3300.8884 KinEng   =       663.4141 Temp     =       306.2776 
-PotEng   =     -3964.3025 E_bond   =         0.4602 E_angle  =         6.4986 
-E_dihed  =         1.2331 E_impro  =         0.0000 E_vdwl   =       682.1820 
-E_coul   =     14855.4489 E_long   =    -19510.1253 Press    =     -1462.0800 
-Volume   =     11026.5530 
-SHAKE stats (type/ave/delta) on step 855000
-  2 1.09014 3.91321e-07
-  4 0.945121 0
-  5 1.00013 3.77811e-06
-  6 109.47 0.000387475
----------------- Step   855000 ----- CPU =   2811.8090 (sec) ----------------
-TotEng   =     -3374.0659 KinEng   =       638.9958 Temp     =       295.0044 
-PotEng   =     -4013.0616 E_bond   =         2.4529 E_angle  =         3.1393 
-E_dihed  =         0.0974 E_impro  =         0.0000 E_vdwl   =       778.9816 
-E_coul   =     14714.1321 E_long   =    -19511.8650 Press    =      -492.6520 
-Volume   =     11116.6788 
-SHAKE stats (type/ave/delta) on step 860000
-  2 1.09011 1.31253e-07
-  4 0.945097 0
-  5 1.0001 3.66662e-06
-  6 109.47 0.000364998
----------------- Step   860000 ----- CPU =   2828.7827 (sec) ----------------
-TotEng   =     -3379.0430 KinEng   =       653.8005 Temp     =       301.8393 
-PotEng   =     -4032.8435 E_bond   =         0.2901 E_angle  =         3.6302 
-E_dihed  =         0.6245 E_impro  =         0.0000 E_vdwl   =       756.2875 
-E_coul   =     14717.7243 E_long   =    -19511.4000 Press    =      -819.6541 
-Volume   =     11068.4446 
-SHAKE stats (type/ave/delta) on step 865000
-  2 1.08998 2.61601e-06
-  4 0.944981 0
-  5 0.999986 1.78694e-05
-  6 109.47 0.0012249
----------------- Step   865000 ----- CPU =   2845.5118 (sec) ----------------
-TotEng   =     -3328.0034 KinEng   =       639.6009 Temp     =       295.2838 
-PotEng   =     -3967.6043 E_bond   =         0.9916 E_angle  =         2.5769 
-E_dihed  =         0.4350 E_impro  =         0.0000 E_vdwl   =       752.3117 
-E_coul   =     14785.8201 E_long   =    -19509.7397 Press    =      -196.0546 
-Volume   =     10868.7308 
-SHAKE stats (type/ave/delta) on step 870000
-  2 1.09018 9.72272e-07
-  4 0.945155 0
-  5 1.00017 5.95727e-06
-  6 109.47 0.000553727
----------------- Step   870000 ----- CPU =   2862.5706 (sec) ----------------
-TotEng   =     -3313.0121 KinEng   =       662.4914 Temp     =       305.8516 
-PotEng   =     -3975.5035 E_bond   =         1.2660 E_angle  =         3.4546 
-E_dihed  =         2.2485 E_impro  =         0.0000 E_vdwl   =       737.1580 
-E_coul   =     14791.8299 E_long   =    -19511.4607 Press    =      -235.4781 
-Volume   =     11048.1079 
-SHAKE stats (type/ave/delta) on step 875000
-  2 1.09005 4.24751e-07
-  4 0.94504 0
-  5 1.00004 4.51354e-06
-  6 109.47 0.000387749
----------------- Step   875000 ----- CPU =   2879.6410 (sec) ----------------
-TotEng   =     -3381.2335 KinEng   =       650.4381 Temp     =       300.2869 
-PotEng   =     -4031.6716 E_bond   =         0.2032 E_angle  =         4.3493 
-E_dihed  =         0.2037 E_impro  =         0.0000 E_vdwl   =       775.0705 
-E_coul   =     14700.3316 E_long   =    -19511.8300 Press    =       -63.4381 
-Volume   =     10922.3055 
-SHAKE stats (type/ave/delta) on step 880000
-  2 1.09004 6.66402e-07
-  4 0.945037 0
-  5 1.00004 7.08637e-06
-  6 109.47 0.00061856
----------------- Step   880000 ----- CPU =   2895.4930 (sec) ----------------
-TotEng   =     -3329.4865 KinEng   =       657.0367 Temp     =       303.3333 
-PotEng   =     -3986.5232 E_bond   =         0.0032 E_angle  =         1.5068 
-E_dihed  =         0.7630 E_impro  =         0.0000 E_vdwl   =       778.2405 
-E_coul   =     14743.8030 E_long   =    -19510.8397 Press    =       144.1842 
-Volume   =     10998.6463 
-SHAKE stats (type/ave/delta) on step 885000
-  2 1.09003 6.07662e-06
-  4 0.945025 0
-  5 1.00003 2.14229e-05
-  6 109.47 0.00141326
----------------- Step   885000 ----- CPU =   2911.2126 (sec) ----------------
-TotEng   =     -3343.4419 KinEng   =       658.2462 Temp     =       303.8917 
-PotEng   =     -4001.6881 E_bond   =         0.3037 E_angle  =         2.6339 
-E_dihed  =         0.2485 E_impro  =         0.0000 E_vdwl   =       746.2407 
-E_coul   =     14758.9394 E_long   =    -19510.0544 Press    =      -236.6757 
-Volume   =     10787.0088 
-SHAKE stats (type/ave/delta) on step 890000
-  2 1.09004 6.89178e-07
-  4 0.945037 0
-  5 1.00004 5.36652e-06
-  6 109.47 0.000437015
----------------- Step   890000 ----- CPU =   2926.8391 (sec) ----------------
-TotEng   =     -3390.6461 KinEng   =       654.4713 Temp     =       302.1489 
-PotEng   =     -4045.1174 E_bond   =         0.4853 E_angle  =         2.7868 
-E_dihed  =         0.6242 E_impro  =         0.0000 E_vdwl   =       781.2754 
-E_coul   =     14682.5046 E_long   =    -19512.7937 Press    =       176.6224 
-Volume   =     10786.8344 
-SHAKE stats (type/ave/delta) on step 895000
-  2 1.09009 1.20702e-06
-  4 0.94508 0
-  5 1.00009 5.8308e-06
-  6 109.47 0.000539271
----------------- Step   895000 ----- CPU =   2942.5160 (sec) ----------------
-TotEng   =     -3359.8999 KinEng   =       643.7465 Temp     =       297.1976 
-PotEng   =     -4003.6463 E_bond   =         0.4729 E_angle  =         5.7794 
-E_dihed  =         0.1750 E_impro  =         0.0000 E_vdwl   =       795.1252 
-E_coul   =     14705.4291 E_long   =    -19510.6280 Press    =       589.1233 
-Volume   =     10822.4583 
-SHAKE stats (type/ave/delta) on step 900000
-  2 1.08996 6.92541e-07
-  4 0.944969 0
-  5 0.999967 4.55819e-06
-  6 109.47 0.000448175
----------------- Step   900000 ----- CPU =   2958.0015 (sec) ----------------
-TotEng   =     -3239.5736 KinEng   =       659.5700 Temp     =       304.5028 
-PotEng   =     -3899.1436 E_bond   =         1.3543 E_angle  =         5.0846 
-E_dihed  =         0.4576 E_impro  =         0.0000 E_vdwl   =       683.6070 
-E_coul   =     14919.5089 E_long   =    -19509.1561 Press    =     -1380.9196 
-Volume   =     11245.8365 
-SHAKE stats (type/ave/delta) on step 905000
-  2 1.09001 1.20467e-06
-  4 0.945006 0
-  5 1.00001 4.57933e-06
-  6 109.47 0.000463549
----------------- Step   905000 ----- CPU =   2974.5149 (sec) ----------------
-TotEng   =     -3346.5911 KinEng   =       667.4339 Temp     =       308.1334 
-PotEng   =     -4014.0250 E_bond   =         0.0010 E_angle  =         4.0854 
-E_dihed  =         0.9148 E_impro  =         0.0000 E_vdwl   =       759.0503 
-E_coul   =     14732.8539 E_long   =    -19510.9305 Press    =      -296.5650 
-Volume   =     10858.8362 
-SHAKE stats (type/ave/delta) on step 910000
-  2 1.09001 3.15402e-06
-  4 0.945008 0
-  5 1.00001 9.67979e-06
-  6 109.47 0.00087448
----------------- Step   910000 ----- CPU =   2991.2466 (sec) ----------------
-TotEng   =     -3324.9552 KinEng   =       667.3666 Temp     =       308.1023 
-PotEng   =     -3992.3218 E_bond   =         0.0666 E_angle  =         3.8735 
-E_dihed  =         0.3661 E_impro  =         0.0000 E_vdwl   =       763.5794 
-E_coul   =     14750.7111 E_long   =    -19510.9184 Press    =       -17.0999 
-Volume   =     10885.1470 
-SHAKE stats (type/ave/delta) on step 915000
-  2 1.09005 1.33545e-06
-  4 0.945042 0
-  5 1.00005 7.8457e-06
-  6 109.47 0.000671826
----------------- Step   915000 ----- CPU =   3007.7583 (sec) ----------------
-TotEng   =     -3318.0832 KinEng   =       671.7951 Temp     =       310.1468 
-PotEng   =     -3989.8783 E_bond   =         0.1843 E_angle  =         1.7379 
-E_dihed  =         0.5837 E_impro  =         0.0000 E_vdwl   =       792.3810 
-E_coul   =     14724.2670 E_long   =    -19509.0321 Press    =       498.2176 
-Volume   =     11054.5685 
-SHAKE stats (type/ave/delta) on step 920000
-  2 1.08996 1.30211e-06
-  4 0.944966 0
-  5 0.999965 5.48726e-06
-  6 109.47 0.000478001
----------------- Step   920000 ----- CPU =   3024.4977 (sec) ----------------
-TotEng   =     -3294.0060 KinEng   =       637.3581 Temp     =       294.2483 
-PotEng   =     -3931.3641 E_bond   =         0.8568 E_angle  =         5.5062 
-E_dihed  =         0.6436 E_impro  =         0.0000 E_vdwl   =       700.3101 
-E_coul   =     14873.8653 E_long   =    -19512.5461 Press    =     -1069.7110 
-Volume   =     11145.1478 
-SHAKE stats (type/ave/delta) on step 925000
-  2 1.08995 9.62051e-07
-  4 0.944955 0
-  5 0.999953 5.408e-06
-  6 109.47 0.000448488
----------------- Step   925000 ----- CPU =   3041.1045 (sec) ----------------
-TotEng   =     -3394.5181 KinEng   =       656.0685 Temp     =       302.8863 
-PotEng   =     -4050.5866 E_bond   =         1.3402 E_angle  =         4.0531 
-E_dihed  =         0.3941 E_impro  =         0.0000 E_vdwl   =       735.8985 
-E_coul   =     14719.3163 E_long   =    -19511.5888 Press    =     -1024.6744 
-Volume   =     10975.0798 
-SHAKE stats (type/ave/delta) on step 930000
-  2 1.08999 6.35903e-06
-  4 0.944988 0
-  5 0.999989 1.02991e-05
-  6 109.47 0.00134573
----------------- Step   930000 ----- CPU =   3057.6001 (sec) ----------------
-TotEng   =     -3363.4796 KinEng   =       664.3469 Temp     =       306.7082 
-PotEng   =     -4027.8265 E_bond   =         1.0543 E_angle  =         2.5532 
-E_dihed  =         1.1893 E_impro  =         0.0000 E_vdwl   =       787.2449 
-E_coul   =     14692.6859 E_long   =    -19512.5541 Press    =       119.8746 
-Volume   =     10965.2734 
-SHAKE stats (type/ave/delta) on step 935000
-  2 1.09009 3.05308e-06
-  4 0.945075 0
-  5 1.00008 6.02111e-06
-  6 109.47 0.000560746
----------------- Step   935000 ----- CPU =   3074.1159 (sec) ----------------
-TotEng   =     -3352.6394 KinEng   =       652.8304 Temp     =       301.3914 
-PotEng   =     -4005.4698 E_bond   =         0.5567 E_angle  =         3.4195 
-E_dihed  =         0.2133 E_impro  =         0.0000 E_vdwl   =       802.1003 
-E_coul   =     14698.4079 E_long   =    -19510.1675 Press    =       730.6445 
-Volume   =     11000.7196 
-SHAKE stats (type/ave/delta) on step 940000
-  2 1.09013 5.63319e-07
-  4 0.945111 0
-  5 1.00012 4.25133e-06
-  6 109.47 0.000385104
----------------- Step   940000 ----- CPU =   3090.4051 (sec) ----------------
-TotEng   =     -3329.0387 KinEng   =       638.5600 Temp     =       294.8032 
-PotEng   =     -3967.5987 E_bond   =         0.7614 E_angle  =         2.1450 
-E_dihed  =         1.6383 E_impro  =         0.0000 E_vdwl   =       793.4990 
-E_coul   =     14747.9064 E_long   =    -19513.5486 Press    =       624.1066 
-Volume   =     10957.7794 
-SHAKE stats (type/ave/delta) on step 945000
-  2 1.08991 5.51751e-06
-  4 0.944923 0
-  5 0.999916 1.1235e-05
-  6 109.47 0.000974432
----------------- Step   945000 ----- CPU =   3106.9718 (sec) ----------------
-TotEng   =     -3309.8402 KinEng   =       656.1259 Temp     =       302.9128 
-PotEng   =     -3965.9661 E_bond   =         0.1849 E_angle  =         4.3097 
-E_dihed  =         0.3007 E_impro  =         0.0000 E_vdwl   =       759.3747 
-E_coul   =     14779.7193 E_long   =    -19509.8553 Press    =       364.2006 
-Volume   =     10793.0768 
-SHAKE stats (type/ave/delta) on step 950000
-  2 1.08998 3.61363e-07
-  4 0.944986 0
-  5 0.999987 1.05739e-05
-  6 109.47 0.000989447
----------------- Step   950000 ----- CPU =   3123.4558 (sec) ----------------
-TotEng   =     -3351.2767 KinEng   =       655.8142 Temp     =       302.7689 
-PotEng   =     -4007.0910 E_bond   =         0.2082 E_angle  =         3.9011 
-E_dihed  =         0.2295 E_impro  =         0.0000 E_vdwl   =       770.6484 
-E_coul   =     14729.6274 E_long   =    -19511.7056 Press    =      -358.4941 
-Volume   =     11162.4856 
-SHAKE stats (type/ave/delta) on step 955000
-  2 1.09007 4.42654e-07
-  4 0.945063 0
-  5 1.00007 4.20563e-06
-  6 109.47 0.000380381
----------------- Step   955000 ----- CPU =   3139.9133 (sec) ----------------
-TotEng   =     -3362.7681 KinEng   =       664.9850 Temp     =       307.0028 
-PotEng   =     -4027.7531 E_bond   =         0.5640 E_angle  =         4.3209 
-E_dihed  =         2.1196 E_impro  =         0.0000 E_vdwl   =       743.3462 
-E_coul   =     14733.4064 E_long   =    -19511.5101 Press    =      -756.3689 
-Volume   =     11054.3217 
-SHAKE stats (type/ave/delta) on step 960000
-  2 1.09017 6.31934e-06
-  4 0.945144 0
-  5 1.00015 1.22543e-05
-  6 109.47 0.000863707
----------------- Step   960000 ----- CPU =   3156.4369 (sec) ----------------
-TotEng   =     -3340.1483 KinEng   =       653.2364 Temp     =       301.5788 
-PotEng   =     -3993.3848 E_bond   =         0.8700 E_angle  =         3.5836 
-E_dihed  =         1.3487 E_impro  =         0.0000 E_vdwl   =       773.0632 
-E_coul   =     14740.3944 E_long   =    -19512.6447 Press    =       291.7607 
-Volume   =     10798.1674 
-SHAKE stats (type/ave/delta) on step 965000
-  2 1.09002 1.35616e-06
-  4 0.945017 0
-  5 1.00002 8.00784e-06
-  6 109.47 0.00079341
----------------- Step   965000 ----- CPU =   3172.8276 (sec) ----------------
-TotEng   =     -3352.0316 KinEng   =       644.8462 Temp     =       297.7053 
-PotEng   =     -3996.8777 E_bond   =         1.0588 E_angle  =         3.7404 
-E_dihed  =         0.2386 E_impro  =         0.0000 E_vdwl   =       787.0244 
-E_coul   =     14721.4909 E_long   =    -19510.4309 Press    =       347.4004 
-Volume   =     11116.1567 
-SHAKE stats (type/ave/delta) on step 970000
-  2 1.08987 2.27803e-06
-  4 0.944884 0
-  5 0.999878 7.15192e-06
-  6 109.47 0.000604062
----------------- Step   970000 ----- CPU =   3189.8481 (sec) ----------------
-TotEng   =     -3370.5410 KinEng   =       652.9396 Temp     =       301.4418 
-PotEng   =     -4023.4806 E_bond   =         0.8018 E_angle  =         3.9432 
-E_dihed  =         1.4638 E_impro  =         0.0000 E_vdwl   =       800.7589 
-E_coul   =     14681.3066 E_long   =    -19511.7549 Press    =       198.2128 
-Volume   =     11061.7005 
-SHAKE stats (type/ave/delta) on step 975000
-  2 1.09004 2.29205e-06
-  4 0.945036 0
-  5 1.00004 6.24793e-06
-  6 109.47 0.000625121
----------------- Step   975000 ----- CPU =   3206.6155 (sec) ----------------
-TotEng   =     -3424.1536 KinEng   =       636.2088 Temp     =       293.7177 
-PotEng   =     -4060.3624 E_bond   =         0.6497 E_angle  =         3.0695 
-E_dihed  =         1.2150 E_impro  =         0.0000 E_vdwl   =       813.6467 
-E_coul   =     14632.2815 E_long   =    -19511.2248 Press    =       140.5843 
-Volume   =     11004.0436 
-SHAKE stats (type/ave/delta) on step 980000
-  2 1.08993 3.67059e-07
-  4 0.944937 0
-  5 0.999934 4.56506e-06
-  6 109.47 0.000415944
----------------- Step   980000 ----- CPU =   3223.2597 (sec) ----------------
-TotEng   =     -3364.6904 KinEng   =       652.3340 Temp     =       301.1622 
-PotEng   =     -4017.0244 E_bond   =         2.4155 E_angle  =         6.7744 
-E_dihed  =         0.7526 E_impro  =         0.0000 E_vdwl   =       769.8230 
-E_coul   =     14716.1565 E_long   =    -19512.9465 Press    =      -166.0083 
-Volume   =     10982.1944 
-SHAKE stats (type/ave/delta) on step 985000
-  2 1.09 1.68639e-06
-  4 0.945 0
-  5 1 6.01847e-06
-  6 109.47 0.000452902
----------------- Step   985000 ----- CPU =   3240.0440 (sec) ----------------
-TotEng   =     -3365.1046 KinEng   =       662.5096 Temp     =       305.8600 
-PotEng   =     -4027.6142 E_bond   =         0.0640 E_angle  =         4.8491 
-E_dihed  =         0.2100 E_impro  =         0.0000 E_vdwl   =       804.1532 
-E_coul   =     14672.4012 E_long   =    -19509.2917 Press    =       717.2987 
-Volume   =     10765.8438 
-SHAKE stats (type/ave/delta) on step 990000
-  2 1.09004 1.77432e-06
-  4 0.945039 0
-  5 1.00004 6.79276e-06
-  6 109.47 0.000592054
----------------- Step   990000 ----- CPU =   3256.4894 (sec) ----------------
-TotEng   =     -3294.5564 KinEng   =       659.7627 Temp     =       304.5918 
-PotEng   =     -3954.3191 E_bond   =         0.5266 E_angle  =         9.8801 
-E_dihed  =         0.1395 E_impro  =         0.0000 E_vdwl   =       738.7344 
-E_coul   =     14806.1865 E_long   =    -19509.7862 Press    =       -98.3892 
-Volume   =     10852.6056 
-SHAKE stats (type/ave/delta) on step 995000
-  2 1.09018 1.00763e-06
-  4 0.945153 0
-  5 1.00016 7.08303e-06
-  6 109.47 0.00063335
----------------- Step   995000 ----- CPU =   3272.9316 (sec) ----------------
-TotEng   =     -3346.0623 KinEng   =       664.6994 Temp     =       306.8709 
-PotEng   =     -4010.7617 E_bond   =         0.1569 E_angle  =         6.2747 
-E_dihed  =         1.0554 E_impro  =         0.0000 E_vdwl   =       768.9541 
-E_coul   =     14727.3294 E_long   =    -19514.5321 Press    =       -68.1230 
-Volume   =     10937.1449 
-SHAKE stats (type/ave/delta) on step 1000000
-  2 1.0899 1.06987e-06
-  4 0.944908 0
-  5 0.999905 6.50027e-06
-  6 109.47 0.000567866
----------------- Step  1000000 ----- CPU =   3289.4245 (sec) ----------------
-TotEng   =     -3335.9345 KinEng   =       670.0452 Temp     =       309.3389 
-PotEng   =     -4005.9797 E_bond   =         0.7607 E_angle  =         6.9787 
-E_dihed  =         0.4365 E_impro  =         0.0000 E_vdwl   =       740.0505 
-E_coul   =     14758.8310 E_long   =    -19513.0371 Press    =      -864.8037 
-Volume   =     11030.5007 
-SHAKE stats (type/ave/delta) on step 1005000
-  2 1.09 1.96515e-06
-  4 0.945001 0
-  5 1 7.21264e-06
-  6 109.47 0.000839253
----------------- Step  1005000 ----- CPU =   3305.0123 (sec) ----------------
-TotEng   =     -3405.6036 KinEng   =       626.4152 Temp     =       289.1963 
-PotEng   =     -4032.0189 E_bond   =         2.3026 E_angle  =         6.6380 
-E_dihed  =         1.3000 E_impro  =         0.0000 E_vdwl   =       795.7986 
-E_coul   =     14672.2611 E_long   =    -19510.3192 Press    =      -207.0952 
-Volume   =     10974.0796 
-SHAKE stats (type/ave/delta) on step 1010000
-  2 1.08992 2.30232e-07
-  4 0.944928 0
-  5 0.999925 3.49164e-06
-  6 109.47 0.000375796
----------------- Step  1010000 ----- CPU =   3320.4594 (sec) ----------------
-TotEng   =     -3392.8127 KinEng   =       651.9684 Temp     =       300.9934 
-PotEng   =     -4044.7811 E_bond   =         0.7304 E_angle  =         3.7503 
-E_dihed  =         1.0138 E_impro  =         0.0000 E_vdwl   =       812.3095 
-E_coul   =     14650.4680 E_long   =    -19513.0532 Press    =       523.0659 
-Volume   =     10945.1316 
-SHAKE stats (type/ave/delta) on step 1015000
-  2 1.09008 5.32276e-07
-  4 0.945072 0
-  5 1.00008 4.35967e-06
-  6 109.47 0.000436439
----------------- Step  1015000 ----- CPU =   3335.9084 (sec) ----------------
-TotEng   =     -3360.9202 KinEng   =       663.7846 Temp     =       306.4486 
-PotEng   =     -4024.7048 E_bond   =         0.0446 E_angle  =         5.2158 
-E_dihed  =         0.3144 E_impro  =         0.0000 E_vdwl   =       763.6391 
-E_coul   =     14715.5888 E_long   =    -19509.5075 Press    =      -574.3922 
-Volume   =     11146.0095 
-SHAKE stats (type/ave/delta) on step 1020000
-  2 1.09007 1.99796e-07
-  4 0.945063 0
-  5 1.00007 4.21883e-06
-  6 109.47 0.000365174
----------------- Step  1020000 ----- CPU =   3351.1539 (sec) ----------------
-TotEng   =     -3350.5375 KinEng   =       662.9614 Temp     =       306.0685 
-PotEng   =     -4013.4988 E_bond   =         0.5463 E_angle  =         6.3435 
-E_dihed  =         0.1099 E_impro  =         0.0000 E_vdwl   =       731.6794 
-E_coul   =     14758.8129 E_long   =    -19510.9908 Press    =      -734.9811 
-Volume   =     10855.2749 
-SHAKE stats (type/ave/delta) on step 1025000
-  2 1.09005 2.31076e-07
-  4 0.945044 0
-  5 1.00005 3.80861e-06
-  6 109.47 0.000393231
----------------- Step  1025000 ----- CPU =   3366.1928 (sec) ----------------
-TotEng   =     -3395.3307 KinEng   =       628.6265 Temp     =       290.2172 
-PotEng   =     -4023.9572 E_bond   =         0.7472 E_angle  =         4.9851 
-E_dihed  =         0.4958 E_impro  =         0.0000 E_vdwl   =       786.7499 
-E_coul   =     14697.2491 E_long   =    -19514.1843 Press    =       -10.5951 
-Volume   =     10927.9264 
-SHAKE stats (type/ave/delta) on step 1030000
-  2 1.08987 2.42999e-06
-  4 0.944886 0
-  5 0.99988 9.00768e-06
-  6 109.47 0.000771016
----------------- Step  1030000 ----- CPU =   3382.4256 (sec) ----------------
-TotEng   =     -3385.1096 KinEng   =       634.9682 Temp     =       293.1450 
-PotEng   =     -4020.0778 E_bond   =         4.0160 E_angle  =         3.7214 
-E_dihed  =         0.3793 E_impro  =         0.0000 E_vdwl   =       808.5473 
-E_coul   =     14674.9403 E_long   =    -19511.6820 Press    =       874.8254 
-Volume   =     10827.0301 
-SHAKE stats (type/ave/delta) on step 1035000
-  2 1.08997 1.5781e-07
-  4 0.944977 0
-  5 0.999977 3.45976e-06
-  6 109.47 0.000379373
----------------- Step  1035000 ----- CPU =   3398.9136 (sec) ----------------
-TotEng   =     -3370.4042 KinEng   =       637.6589 Temp     =       294.3872 
-PotEng   =     -4008.0630 E_bond   =         0.0328 E_angle  =         4.9668 
-E_dihed  =         1.1785 E_impro  =         0.0000 E_vdwl   =       811.8652 
-E_coul   =     14687.1655 E_long   =    -19513.2720 Press    =       825.7880 
-Volume   =     10991.5196 
-SHAKE stats (type/ave/delta) on step 1040000
-  2 1.08997 1.60545e-06
-  4 0.94497 0
-  5 0.999969 8.94629e-06
-  6 109.47 0.000773668
----------------- Step  1040000 ----- CPU =   3415.2920 (sec) ----------------
-TotEng   =     -3273.3047 KinEng   =       651.1038 Temp     =       300.5943 
-PotEng   =     -3924.4085 E_bond   =         0.5453 E_angle  =         4.5052 
-E_dihed  =         0.5444 E_impro  =         0.0000 E_vdwl   =       749.6801 
-E_coul   =     14833.3043 E_long   =    -19512.9878 Press    =       297.9410 
-Volume   =     10906.3162 
-SHAKE stats (type/ave/delta) on step 1045000
-  2 1.09001 2.19349e-06
-  4 0.945008 0
-  5 1.00001 7.50987e-06
-  6 109.47 0.000579381
----------------- Step  1045000 ----- CPU =   3431.5607 (sec) ----------------
-TotEng   =     -3384.9927 KinEng   =       668.3864 Temp     =       308.5731 
-PotEng   =     -4053.3791 E_bond   =         0.1935 E_angle  =         4.7901 
-E_dihed  =         0.4507 E_impro  =         0.0000 E_vdwl   =       808.6593 
-E_coul   =     14644.8784 E_long   =    -19512.3511 Press    =       567.8995 
-Volume   =     10785.0702 
-SHAKE stats (type/ave/delta) on step 1050000
-  2 1.08994 4.58257e-07
-  4 0.944945 0
-  5 0.999943 4.57333e-06
-  6 109.47 0.000389319
----------------- Step  1050000 ----- CPU =   3447.9339 (sec) ----------------
-TotEng   =     -3290.7460 KinEng   =       668.7356 Temp     =       308.7343 
-PotEng   =     -3959.4816 E_bond   =         0.0012 E_angle  =         4.7030 
-E_dihed  =         1.6461 E_impro  =         0.0000 E_vdwl   =       756.1983 
-E_coul   =     14789.1549 E_long   =    -19511.1851 Press    =       369.2330 
-Volume   =     10841.7662 
-SHAKE stats (type/ave/delta) on step 1055000
-  2 1.09002 1.4991e-06
-  4 0.945018 0
-  5 1.00002 1.4464e-05
-  6 109.47 0.000959715
----------------- Step  1055000 ----- CPU =   3464.2016 (sec) ----------------
-TotEng   =     -3404.7707 KinEng   =       605.0359 Temp     =       279.3261 
-PotEng   =     -4009.8066 E_bond   =         1.6947 E_angle  =         3.4620 
-E_dihed  =         2.1345 E_impro  =         0.0000 E_vdwl   =       715.0401 
-E_coul   =     14779.8242 E_long   =    -19511.9621 Press    =     -1290.5563 
-Volume   =     11092.7701 
-SHAKE stats (type/ave/delta) on step 1060000
-  2 1.09005 4.12738e-06
-  4 0.945045 0
-  5 1.00005 1.21373e-05
-  6 109.47 0.00098713
----------------- Step  1060000 ----- CPU =   3480.6139 (sec) ----------------
-TotEng   =     -3329.1773 KinEng   =       677.6316 Temp     =       312.8413 
-PotEng   =     -4006.8089 E_bond   =         0.3649 E_angle  =         2.1006 
-E_dihed  =         1.2618 E_impro  =         0.0000 E_vdwl   =       725.8102 
-E_coul   =     14773.6722 E_long   =    -19510.0186 Press    =      -906.7476 
-Volume   =     11011.4284 
-SHAKE stats (type/ave/delta) on step 1065000
-  2 1.09006 1.03187e-06
-  4 0.945048 0
-  5 1.00005 3.31028e-06
-  6 109.47 0.000355844
----------------- Step  1065000 ----- CPU =   3497.2158 (sec) ----------------
-TotEng   =     -3292.6828 KinEng   =       650.6679 Temp     =       300.3930 
-PotEng   =     -3943.3507 E_bond   =         0.4625 E_angle  =         4.2768 
-E_dihed  =         0.8814 E_impro  =         0.0000 E_vdwl   =       716.3830 
-E_coul   =     14846.3369 E_long   =    -19511.6912 Press    =      -853.1994 
-Volume   =     11202.1432 
-SHAKE stats (type/ave/delta) on step 1070000
-  2 1.09003 3.37427e-06
-  4 0.945024 0
-  5 1.00003 7.6831e-06
-  6 109.47 0.000731212
----------------- Step  1070000 ----- CPU =   3513.8979 (sec) ----------------
-TotEng   =     -3319.7073 KinEng   =       668.9811 Temp     =       308.8476 
-PotEng   =     -3988.6884 E_bond   =         1.9548 E_angle  =         2.7634 
-E_dihed  =         0.1550 E_impro  =         0.0000 E_vdwl   =       733.9441 
-E_coul   =     14783.3397 E_long   =    -19510.8454 Press    =     -1187.6705 
-Volume   =     11383.7823 
-SHAKE stats (type/ave/delta) on step 1075000
-  2 1.09006 1.07642e-06
-  4 0.945051 0
-  5 1.00006 8.48088e-06
-  6 109.47 0.000714341
----------------- Step  1075000 ----- CPU =   3530.5444 (sec) ----------------
-TotEng   =     -3348.8589 KinEng   =       638.1409 Temp     =       294.6097 
-PotEng   =     -3986.9998 E_bond   =         2.0618 E_angle  =         3.2974 
-E_dihed  =         1.1527 E_impro  =         0.0000 E_vdwl   =       803.1858 
-E_coul   =     14715.3468 E_long   =    -19512.0444 Press    =      1470.7082 
-Volume   =     10618.7968 
-SHAKE stats (type/ave/delta) on step 1080000
-  2 1.0899 6.19231e-07
-  4 0.944915 0
-  5 0.999911 5.20514e-06
-  6 109.47 0.000425038
----------------- Step  1080000 ----- CPU =   3547.3426 (sec) ----------------
-TotEng   =     -3401.3303 KinEng   =       620.9604 Temp     =       286.6780 
-PotEng   =     -4022.2907 E_bond   =         1.1706 E_angle  =         2.9925 
-E_dihed  =         0.7511 E_impro  =         0.0000 E_vdwl   =       795.6886 
-E_coul   =     14690.2436 E_long   =    -19513.1370 Press    =       105.1777 
-Volume   =     10996.2246 
-SHAKE stats (type/ave/delta) on step 1085000
-  2 1.09004 3.33896e-07
-  4 0.945038 0
-  5 1.00004 5.11649e-06
-  6 109.47 0.000400455
----------------- Step  1085000 ----- CPU =   3564.1347 (sec) ----------------
-TotEng   =     -3335.0161 KinEng   =       666.3077 Temp     =       307.6135 
-PotEng   =     -4001.3239 E_bond   =         0.3554 E_angle  =         4.0872 
-E_dihed  =         1.3659 E_impro  =         0.0000 E_vdwl   =       812.2099 
-E_coul   =     14692.6965 E_long   =    -19512.0389 Press    =      1247.2647 
-Volume   =     10769.9253 
-SHAKE stats (type/ave/delta) on step 1090000
-  2 1.08987 1.09507e-06
-  4 0.94489 0
-  5 0.999884 7.73473e-06
-  6 109.47 0.000528111
----------------- Step  1090000 ----- CPU =   3580.7979 (sec) ----------------
-TotEng   =     -3331.5335 KinEng   =       651.2197 Temp     =       300.6478 
-PotEng   =     -3982.7532 E_bond   =         0.0576 E_angle  =         7.6170 
-E_dihed  =         0.0793 E_impro  =         0.0000 E_vdwl   =       784.1530 
-E_coul   =     14738.3369 E_long   =    -19512.9970 Press    =       882.2250 
-Volume   =     10737.9327 
-SHAKE stats (type/ave/delta) on step 1095000
-  2 1.08998 1.93255e-07
-  4 0.944984 0
-  5 0.999984 4.84094e-06
-  6 109.47 0.000366625
----------------- Step  1095000 ----- CPU =   3597.3515 (sec) ----------------
-TotEng   =     -3364.2957 KinEng   =       627.1892 Temp     =       289.5536 
-PotEng   =     -3991.4848 E_bond   =         0.0046 E_angle  =         4.8962 
-E_dihed  =         0.2278 E_impro  =         0.0000 E_vdwl   =       709.5685 
-E_coul   =     14805.4921 E_long   =    -19511.6740 Press    =     -1181.7805 
-Volume   =     11016.1607 
-SHAKE stats (type/ave/delta) on step 1100000
-  2 1.09 4.43377e-07
-  4 0.944999 0
-  5 1 4.89195e-06
-  6 109.47 0.000452464
----------------- Step  1100000 ----- CPU =   3613.9708 (sec) ----------------
-TotEng   =     -3348.3353 KinEng   =       669.7173 Temp     =       309.1875 
-PotEng   =     -4018.0526 E_bond   =         0.1335 E_angle  =         4.0270 
-E_dihed  =         1.3650 E_impro  =         0.0000 E_vdwl   =       862.9679 
-E_coul   =     14622.5341 E_long   =    -19509.0801 Press    =      2033.3815 
-Volume   =     10776.6881 
-SHAKE stats (type/ave/delta) on step 1105000
-  2 1.08995 1.79439e-07
-  4 0.944955 0
-  5 0.999954 3.76963e-06
-  6 109.47 0.000369681
----------------- Step  1105000 ----- CPU =   3630.6393 (sec) ----------------
-TotEng   =     -3369.9315 KinEng   =       638.0375 Temp     =       294.5620 
-PotEng   =     -4007.9690 E_bond   =         0.9001 E_angle  =         2.9934 
-E_dihed  =         1.7704 E_impro  =         0.0000 E_vdwl   =       777.1987 
-E_coul   =     14719.4595 E_long   =    -19510.2910 Press    =       -26.5930 
-Volume   =     10954.1201 
-SHAKE stats (type/ave/delta) on step 1110000
-  2 1.08991 1.66546e-06
-  4 0.944924 0
-  5 0.99992 7.54965e-06
-  6 109.47 0.00113139
----------------- Step  1110000 ----- CPU =   3647.3197 (sec) ----------------
-TotEng   =     -3368.1646 KinEng   =       642.9638 Temp     =       296.8363 
-PotEng   =     -4011.1284 E_bond   =         0.2098 E_angle  =         3.3205 
-E_dihed  =         0.0687 E_impro  =         0.0000 E_vdwl   =       813.6299 
-E_coul   =     14684.9848 E_long   =    -19513.3421 Press    =       931.7420 
-Volume   =     10917.7804 
-SHAKE stats (type/ave/delta) on step 1115000
-  2 1.08995 4.6271e-07
-  4 0.944957 0
-  5 0.999956 3.65242e-06
-  6 109.47 0.000342351
----------------- Step  1115000 ----- CPU =   3664.3111 (sec) ----------------
-TotEng   =     -3288.3560 KinEng   =       693.0133 Temp     =       319.9426 
-PotEng   =     -3981.3693 E_bond   =         1.6834 E_angle  =         3.2836 
-E_dihed  =         0.5437 E_impro  =         0.0000 E_vdwl   =       778.0980 
-E_coul   =     14745.3961 E_long   =    -19510.3742 Press    =       406.3824 
-Volume   =     10990.9635 
-SHAKE stats (type/ave/delta) on step 1120000
-  2 1.08989 3.1009e-06
-  4 0.944904 0
-  5 0.999899 6.58029e-06
-  6 109.47 0.000524954
----------------- Step  1120000 ----- CPU =   3681.1104 (sec) ----------------
-TotEng   =     -3333.3587 KinEng   =       644.3053 Temp     =       297.4556 
-PotEng   =     -3977.6640 E_bond   =         0.6004 E_angle  =         3.2146 
-E_dihed  =         0.8077 E_impro  =         0.0000 E_vdwl   =       733.2917 
-E_coul   =     14797.7046 E_long   =    -19513.2830 Press    =      -623.4898 
-Volume   =     11089.1623 
-SHAKE stats (type/ave/delta) on step 1125000
-  2 1.08997 7.76801e-07
-  4 0.944976 0
-  5 0.999975 5.2992e-06
-  6 109.47 0.000779213
----------------- Step  1125000 ----- CPU =   3698.0898 (sec) ----------------
-TotEng   =     -3345.5193 KinEng   =       647.6602 Temp     =       299.0044 
-PotEng   =     -3993.1794 E_bond   =         0.2498 E_angle  =         3.7415 
-E_dihed  =         0.2248 E_impro  =         0.0000 E_vdwl   =       698.9968 
-E_coul   =     14814.8534 E_long   =    -19511.2457 Press    =     -1534.5977 
-Volume   =     11077.3247 
-SHAKE stats (type/ave/delta) on step 1130000
-  2 1.08993 1.16445e-06
-  4 0.944942 0
-  5 0.999939 5.37528e-06
-  6 109.47 0.000633395
----------------- Step  1130000 ----- CPU =   3713.4968 (sec) ----------------
-TotEng   =     -3372.4132 KinEng   =       635.0673 Temp     =       293.1907 
-PotEng   =     -4007.4805 E_bond   =         0.0849 E_angle  =         4.4872 
-E_dihed  =         0.6838 E_impro  =         0.0000 E_vdwl   =       781.5163 
-E_coul   =     14717.9534 E_long   =    -19512.2060 Press    =        33.2022 
-Volume   =     10933.4002 
-SHAKE stats (type/ave/delta) on step 1135000
-  2 1.08996 7.34625e-07
-  4 0.944962 8.88178e-16
-  5 0.999961 4.34625e-06
-  6 109.47 0.000392335
----------------- Step  1135000 ----- CPU =   3728.9000 (sec) ----------------
-TotEng   =     -3341.8544 KinEng   =       616.9470 Temp     =       284.8252 
-PotEng   =     -3958.8015 E_bond   =         0.9916 E_angle  =         2.4229 
-E_dihed  =         0.0135 E_impro  =         0.0000 E_vdwl   =       760.8255 
-E_coul   =     14786.3417 E_long   =    -19509.3967 Press    =      -608.2269 
-Volume   =     11360.6386 
-SHAKE stats (type/ave/delta) on step 1140000
-  2 1.09 1.05523e-06
-  4 0.945001 0
-  5 1 9.23361e-06
-  6 109.47 0.000869654
----------------- Step  1140000 ----- CPU =   3744.0973 (sec) ----------------
-TotEng   =     -3368.3961 KinEng   =       617.4675 Temp     =       285.0654 
-PotEng   =     -3985.8636 E_bond   =         0.0983 E_angle  =         2.0778 
-E_dihed  =         0.6955 E_impro  =         0.0000 E_vdwl   =       801.9431 
-E_coul   =     14720.4052 E_long   =    -19511.0834 Press    =       571.3322 
-Volume   =     11045.5558 
-SHAKE stats (type/ave/delta) on step 1145000
-  2 1.08994 9.65497e-07
-  4 0.944945 0
-  5 0.999942 6.25808e-06
-  6 109.47 0.000438534
----------------- Step  1145000 ----- CPU =   3759.4552 (sec) ----------------
-TotEng   =     -3373.0419 KinEng   =       632.0667 Temp     =       291.8054 
-PotEng   =     -4005.1086 E_bond   =         0.3375 E_angle  =         3.9502 
-E_dihed  =         1.0084 E_impro  =         0.0000 E_vdwl   =       771.4400 
-E_coul   =     14732.3274 E_long   =    -19514.1721 Press    =      -158.2400 
-Volume   =     11107.7545 
-SHAKE stats (type/ave/delta) on step 1150000
-  2 1.08999 5.131e-07
-  4 0.944992 1.88738e-15
-  5 0.999994 8.2536e-06
-  6 109.47 0.000709164
----------------- Step  1150000 ----- CPU =   3774.6825 (sec) ----------------
-TotEng   =     -3373.7755 KinEng   =       619.1284 Temp     =       285.8322 
-PotEng   =     -3992.9039 E_bond   =         1.0400 E_angle  =         5.6397 
-E_dihed  =         1.8905 E_impro  =         0.0000 E_vdwl   =       832.5430 
-E_coul   =     14679.2841 E_long   =    -19513.3012 Press    =      1300.7369 
-Volume   =     10896.3282 
-SHAKE stats (type/ave/delta) on step 1155000
-  2 1.08998 2.81731e-07
-  4 0.944983 0
-  5 0.999983 4.55541e-06
-  6 109.47 0.000406449
----------------- Step  1155000 ----- CPU =   3791.6717 (sec) ----------------
-TotEng   =     -3320.4402 KinEng   =       677.7773 Temp     =       312.9086 
-PotEng   =     -3998.2176 E_bond   =         0.0796 E_angle  =         4.4925 
-E_dihed  =         1.4804 E_impro  =         0.0000 E_vdwl   =       742.2807 
-E_coul   =     14765.2557 E_long   =    -19511.8065 Press    =      -378.9208 
-Volume   =     11024.5726 
-SHAKE stats (type/ave/delta) on step 1160000
-  2 1.08995 1.94504e-07
-  4 0.944956 0
-  5 0.999954 6.03031e-06
-  6 109.47 0.000557431
----------------- Step  1160000 ----- CPU =   3808.3774 (sec) ----------------
-TotEng   =     -3384.1420 KinEng   =       646.7366 Temp     =       298.5781 
-PotEng   =     -4030.8787 E_bond   =         1.2922 E_angle  =         3.6336 
-E_dihed  =         0.6642 E_impro  =         0.0000 E_vdwl   =       774.0262 
-E_coul   =     14703.1859 E_long   =    -19513.6807 Press    =      -449.3731 
-Volume   =     10984.3956 
-SHAKE stats (type/ave/delta) on step 1165000
-  2 1.09005 6.77899e-07
-  4 0.945047 0
-  5 1.00005 4.91017e-06
-  6 109.47 0.000419245
----------------- Step  1165000 ----- CPU =   3824.9942 (sec) ----------------
-TotEng   =     -3382.5485 KinEng   =       631.6326 Temp     =       291.6050 
-PotEng   =     -4014.1811 E_bond   =         0.8381 E_angle  =         3.4383 
-E_dihed  =         1.5109 E_impro  =         0.0000 E_vdwl   =       781.6965 
-E_coul   =     14706.9612 E_long   =    -19508.6261 Press    =       278.8786 
-Volume   =     10834.3641 
-SHAKE stats (type/ave/delta) on step 1170000
-  2 1.09004 4.84051e-06
-  4 0.945037 0
-  5 1.00004 1.02316e-05
-  6 109.47 0.00105991
----------------- Step  1170000 ----- CPU =   3841.5963 (sec) ----------------
-TotEng   =     -3311.9874 KinEng   =       686.2488 Temp     =       316.8196 
-PotEng   =     -3998.2361 E_bond   =         0.2613 E_angle  =         3.6137 
-E_dihed  =         0.1075 E_impro  =         0.0000 E_vdwl   =       806.5755 
-E_coul   =     14702.2188 E_long   =    -19511.0129 Press    =       761.1371 
-Volume   =     11144.5268 
-SHAKE stats (type/ave/delta) on step 1175000
-  2 1.08988 1.10829e-07
-  4 0.944897 0
-  5 0.999892 3.83384e-06
-  6 109.47 0.000410323
----------------- Step  1175000 ----- CPU =   3858.3970 (sec) ----------------
-TotEng   =     -3397.6386 KinEng   =       646.0376 Temp     =       298.2553 
-PotEng   =     -4043.6761 E_bond   =         0.9357 E_angle  =         3.4710 
-E_dihed  =         1.1700 E_impro  =         0.0000 E_vdwl   =       826.5833 
-E_coul   =     14635.1816 E_long   =    -19511.0179 Press    =       895.7734 
-Volume   =     10954.2095 
-SHAKE stats (type/ave/delta) on step 1180000
-  2 1.09002 7.4665e-08
-  4 0.945019 0
-  5 1.00002 3.60447e-06
-  6 109.47 0.00035227
----------------- Step  1180000 ----- CPU =   3875.2368 (sec) ----------------
-TotEng   =     -3392.0756 KinEng   =       624.6864 Temp     =       288.3982 
-PotEng   =     -4016.7620 E_bond   =         1.4624 E_angle  =         6.5574 
-E_dihed  =         0.5544 E_impro  =         0.0000 E_vdwl   =       789.9243 
-E_coul   =     14696.2613 E_long   =    -19511.5219 Press    =       240.8995 
-Volume   =     10941.4643 
-SHAKE stats (type/ave/delta) on step 1185000
-  2 1.08989 5.39783e-07
-  4 0.944907 0
-  5 0.999902 5.24482e-06
-  6 109.47 0.000510786
----------------- Step  1185000 ----- CPU =   3892.1203 (sec) ----------------
-TotEng   =     -3345.1798 KinEng   =       659.4803 Temp     =       304.4614 
-PotEng   =     -4004.6600 E_bond   =         2.3729 E_angle  =         3.0451 
-E_dihed  =         0.7623 E_impro  =         0.0000 E_vdwl   =       778.3638 
-E_coul   =     14718.5805 E_long   =    -19507.7847 Press    =      -246.8744 
-Volume   =     11054.9352 
-SHAKE stats (type/ave/delta) on step 1190000
-  2 1.09002 1.72864e-06
-  4 0.945016 0
-  5 1.00002 9.68487e-06
-  6 109.47 0.000661467
----------------- Step  1190000 ----- CPU =   3909.5791 (sec) ----------------
-TotEng   =     -3405.1588 KinEng   =       644.6273 Temp     =       297.6043 
-PotEng   =     -4049.7861 E_bond   =         1.2120 E_angle  =         4.0080 
-E_dihed  =         0.1205 E_impro  =         0.0000 E_vdwl   =       798.0915 
-E_coul   =     14661.4507 E_long   =    -19514.6688 Press    =       616.8582 
-Volume   =     10728.1553 
-SHAKE stats (type/ave/delta) on step 1195000
-  2 1.08994 1.49423e-08
-  4 0.944949 0
-  5 0.999947 3.33822e-06
-  6 109.47 0.000347507
----------------- Step  1195000 ----- CPU =   3926.6975 (sec) ----------------
-TotEng   =     -3283.1730 KinEng   =       690.2987 Temp     =       318.6893 
-PotEng   =     -3973.4717 E_bond   =         0.2421 E_angle  =         3.4023 
-E_dihed  =         0.2471 E_impro  =         0.0000 E_vdwl   =       716.8168 
-E_coul   =     14815.2863 E_long   =    -19509.4663 Press    =      -636.6806 
-Volume   =     10989.3255 
-SHAKE stats (type/ave/delta) on step 1200000
-  2 1.09 5.62928e-06
-  4 0.945 0
-  5 1 1.01931e-05
-  6 109.47 0.000924627
----------------- Step  1200000 ----- CPU =   3943.6164 (sec) ----------------
-TotEng   =     -3308.8549 KinEng   =       661.0150 Temp     =       305.1699 
-PotEng   =     -3969.8698 E_bond   =         0.2198 E_angle  =         3.3275 
-E_dihed  =         2.8080 E_impro  =         0.0000 E_vdwl   =       773.2927 
-E_coul   =     14761.0371 E_long   =    -19510.5549 Press    =       193.1085 
-Volume   =     10918.9355 
-SHAKE stats (type/ave/delta) on step 1205000
-  2 1.09 4.30655e-06
-  4 0.944999 0
-  5 0.999999 9.95687e-06
-  6 109.47 0.000722258
----------------- Step  1205000 ----- CPU =   3960.5977 (sec) ----------------
-TotEng   =     -3380.6383 KinEng   =       639.6126 Temp     =       295.2891 
-PotEng   =     -4020.2509 E_bond   =         0.1324 E_angle  =         1.5035 
-E_dihed  =         0.2375 E_impro  =         0.0000 E_vdwl   =       752.1792 
-E_coul   =     14738.3974 E_long   =    -19512.7009 Press    =      -862.2393 
-Volume   =     11148.9961 
-SHAKE stats (type/ave/delta) on step 1210000
-  2 1.09005 2.94467e-06
-  4 0.945046 0
-  5 1.00005 7.21542e-06
-  6 109.47 0.000662178
----------------- Step  1210000 ----- CPU =   3977.7140 (sec) ----------------
-TotEng   =     -3364.2416 KinEng   =       625.1513 Temp     =       288.6128 
-PotEng   =     -3989.3929 E_bond   =         1.0165 E_angle  =         2.4118 
-E_dihed  =         0.1444 E_impro  =         0.0000 E_vdwl   =       758.9397 
-E_coul   =     14760.5767 E_long   =    -19512.4820 Press    =      -239.7055 
-Volume   =     11008.1937 
-SHAKE stats (type/ave/delta) on step 1215000
-  2 1.08983 2.39807e-07
-  4 0.944849 0
-  5 0.999841 5.0137e-06
-  6 109.47 0.000436183
----------------- Step  1215000 ----- CPU =   3994.3984 (sec) ----------------
-TotEng   =     -3408.1003 KinEng   =       657.8813 Temp     =       303.7232 
-PotEng   =     -4065.9816 E_bond   =         0.6003 E_angle  =         2.9213 
-E_dihed  =         1.1005 E_impro  =         0.0000 E_vdwl   =       729.6357 
-E_coul   =     14712.1585 E_long   =    -19512.3980 Press    =     -1390.3027 
-Volume   =     11051.8268 
-SHAKE stats (type/ave/delta) on step 1220000
-  2 1.09003 1.83882e-06
-  4 0.945024 0
-  5 1.00003 1.06825e-05
-  6 109.47 0.00117741
----------------- Step  1220000 ----- CPU =   4012.0631 (sec) ----------------
-TotEng   =     -3328.7190 KinEng   =       683.9196 Temp     =       315.7443 
-PotEng   =     -4012.6386 E_bond   =         0.2421 E_angle  =         1.7851 
-E_dihed  =         0.2643 E_impro  =         0.0000 E_vdwl   =       772.6352 
-E_coul   =     14724.5487 E_long   =    -19512.1141 Press    =       285.2872 
-Volume   =     10856.8285 
-SHAKE stats (type/ave/delta) on step 1225000
-  2 1.08993 1.168e-06
-  4 0.944943 0
-  5 0.999941 5.14157e-06
-  6 109.47 0.000586277
----------------- Step  1225000 ----- CPU =   4028.9821 (sec) ----------------
-TotEng   =     -3305.1207 KinEng   =       665.0008 Temp     =       307.0101 
-PotEng   =     -3970.1215 E_bond   =         0.8073 E_angle  =         3.2496 
-E_dihed  =         0.8047 E_impro  =         0.0000 E_vdwl   =       715.2011 
-E_coul   =     14824.3346 E_long   =    -19514.5188 Press    =      -878.0762 
-Volume   =     10967.0153 
-SHAKE stats (type/ave/delta) on step 1230000
-  2 1.0899 5.26142e-07
-  4 0.944912 0
-  5 0.999908 4.20872e-06
-  6 109.47 0.000425138
----------------- Step  1230000 ----- CPU =   4046.1255 (sec) ----------------
-TotEng   =     -3352.9715 KinEng   =       655.9245 Temp     =       302.8198 
-PotEng   =     -4008.8959 E_bond   =         0.1280 E_angle  =         4.6325 
-E_dihed  =         0.3735 E_impro  =         0.0000 E_vdwl   =       783.6233 
-E_coul   =     14713.8541 E_long   =    -19511.5073 Press    =       392.2416 
-Volume   =     10901.1386 
-SHAKE stats (type/ave/delta) on step 1235000
-  2 1.09007 1.09587e-06
-  4 0.94506 1.22125e-15
-  5 1.00006 6.34984e-06
-  6 109.47 0.00055815
----------------- Step  1235000 ----- CPU =   4062.8996 (sec) ----------------
-TotEng   =     -3375.5771 KinEng   =       638.6807 Temp     =       294.8589 
-PotEng   =     -4014.2578 E_bond   =         0.9128 E_angle  =         2.4461 
-E_dihed  =         0.1050 E_impro  =         0.0000 E_vdwl   =       746.4149 
-E_coul   =     14745.2348 E_long   =    -19509.3714 Press    =      -753.5233 
-Volume   =     10922.3051 
-SHAKE stats (type/ave/delta) on step 1240000
-  2 1.09008 5.31575e-06
-  4 0.945068 0
-  5 1.00007 9.03351e-06
-  6 109.47 0.000771018
----------------- Step  1240000 ----- CPU =   4079.3528 (sec) ----------------
-TotEng   =     -3307.3720 KinEng   =       673.3710 Temp     =       310.8744 
-PotEng   =     -3980.7430 E_bond   =         0.5832 E_angle  =         1.3126 
-E_dihed  =         0.0459 E_impro  =         0.0000 E_vdwl   =       812.4842 
-E_coul   =     14713.9100 E_long   =    -19509.0790 Press    =       940.8002 
-Volume   =     11038.6618 
-SHAKE stats (type/ave/delta) on step 1245000
-  2 1.09005 2.22863e-06
-  4 0.945041 0
-  5 1.00004 1.08672e-05
-  6 109.47 0.000607471
----------------- Step  1245000 ----- CPU =   4096.3559 (sec) ----------------
-TotEng   =     -3329.2929 KinEng   =       650.1761 Temp     =       300.1660 
-PotEng   =     -3979.4690 E_bond   =         0.1792 E_angle  =         2.9720 
-E_dihed  =         1.2032 E_impro  =         0.0000 E_vdwl   =       782.8168 
-E_coul   =     14745.3584 E_long   =    -19511.9986 Press    =       357.8996 
-Volume   =     11034.5208 
-SHAKE stats (type/ave/delta) on step 1250000
-  2 1.09003 1.75233e-06
-  4 0.945026 0
-  5 1.00003 1.87382e-05
-  6 109.47 0.00240497
----------------- Step  1250000 ----- CPU =   4112.4912 (sec) ----------------
-TotEng   =     -3377.1064 KinEng   =       642.1419 Temp     =       296.4568 
-PotEng   =     -4019.2483 E_bond   =         0.2348 E_angle  =         2.6435 
-E_dihed  =         0.0900 E_impro  =         0.0000 E_vdwl   =       805.1487 
-E_coul   =     14686.0317 E_long   =    -19513.3970 Press    =       397.5666 
-Volume   =     11006.9292 
-SHAKE stats (type/ave/delta) on step 1255000
-  2 1.09014 3.96723e-08
-  4 0.945124 0
-  5 1.00013 3.76994e-06
-  6 109.47 0.000346836
----------------- Step  1255000 ----- CPU =   4128.0848 (sec) ----------------
-TotEng   =     -3330.0573 KinEng   =       650.1238 Temp     =       300.1418 
-PotEng   =     -3980.1811 E_bond   =         0.9421 E_angle  =         2.8057 
-E_dihed  =         1.9481 E_impro  =         0.0000 E_vdwl   =       794.8077 
-E_coul   =     14729.4919 E_long   =    -19510.1766 Press    =       369.7460 
-Volume   =     11173.8471 
-SHAKE stats (type/ave/delta) on step 1260000
-  2 1.08992 2.19627e-06
-  4 0.944927 0
-  5 0.999925 7.15442e-06
-  6 109.47 0.000713246
----------------- Step  1260000 ----- CPU =   4143.3095 (sec) ----------------
-TotEng   =     -3340.0391 KinEng   =       656.3663 Temp     =       303.0238 
-PotEng   =     -3996.4055 E_bond   =         0.3397 E_angle  =         4.7720 
-E_dihed  =         0.7802 E_impro  =         0.0000 E_vdwl   =       799.5178 
-E_coul   =     14712.6268 E_long   =    -19514.4420 Press    =       858.6152 
-Volume   =     10824.5699 
-SHAKE stats (type/ave/delta) on step 1265000
-  2 1.09001 6.50018e-07
-  4 0.945006 0
-  5 1.00001 8.16393e-06
-  6 109.47 0.000631302
----------------- Step  1265000 ----- CPU =   4158.6967 (sec) ----------------
-TotEng   =     -3317.4314 KinEng   =       692.5194 Temp     =       319.7145 
-PotEng   =     -4009.9507 E_bond   =         0.0599 E_angle  =         5.8964 
-E_dihed  =         1.5204 E_impro  =         0.0000 E_vdwl   =       696.2283 
-E_coul   =     14797.1459 E_long   =    -19510.8016 Press    =     -1180.5719 
-Volume   =     10843.3225 
-SHAKE stats (type/ave/delta) on step 1270000
-  2 1.09005 3.32452e-06
-  4 0.945041 0
-  5 1.00004 1.23018e-05
-  6 109.47 0.00132588
----------------- Step  1270000 ----- CPU =   4173.9009 (sec) ----------------
-TotEng   =     -3354.0268 KinEng   =       644.7746 Temp     =       297.6723 
-PotEng   =     -3998.8014 E_bond   =         0.2350 E_angle  =         3.7200 
-E_dihed  =         0.1696 E_impro  =         0.0000 E_vdwl   =       795.9048 
-E_coul   =     14713.7330 E_long   =    -19512.5638 Press    =       755.5971 
-Volume   =     10779.9053 
-SHAKE stats (type/ave/delta) on step 1275000
-  2 1.09012 1.22915e-06
-  4 0.945106 0
-  5 1.00011 4.27305e-06
-  6 109.47 0.000381594
----------------- Step  1275000 ----- CPU =   4189.1273 (sec) ----------------
-TotEng   =     -3339.5825 KinEng   =       663.3894 Temp     =       306.2662 
-PotEng   =     -4002.9719 E_bond   =         0.2896 E_angle  =         1.4150 
-E_dihed  =         0.1048 E_impro  =         0.0000 E_vdwl   =       762.9918 
-E_coul   =     14744.6096 E_long   =    -19512.3827 Press    =        51.3486 
-Volume   =     10876.8331 
-SHAKE stats (type/ave/delta) on step 1280000
-  2 1.08993 1.10275e-07
-  4 0.944938 0
-  5 0.999935 3.61685e-06
-  6 109.47 0.000349043
----------------- Step  1280000 ----- CPU =   4205.9533 (sec) ----------------
-TotEng   =     -3327.3115 KinEng   =       639.4149 Temp     =       295.1979 
-PotEng   =     -3966.7264 E_bond   =         0.8477 E_angle  =         4.1561 
-E_dihed  =         0.2279 E_impro  =         0.0000 E_vdwl   =       727.7035 
-E_coul   =     14809.3814 E_long   =    -19509.0429 Press    =      -539.7441 
-Volume   =     10932.8841 
-SHAKE stats (type/ave/delta) on step 1285000
-  2 1.08998 1.33599e-07
-  4 0.94498 0
-  5 0.999979 3.53295e-06
-  6 109.47 0.000381119
----------------- Step  1285000 ----- CPU =   4223.1642 (sec) ----------------
-TotEng   =     -3309.7965 KinEng   =       681.8449 Temp     =       314.7865 
-PotEng   =     -3991.6414 E_bond   =         0.4160 E_angle  =         3.3326 
-E_dihed  =         0.3573 E_impro  =         0.0000 E_vdwl   =       699.4438 
-E_coul   =     14815.9830 E_long   =    -19511.1742 Press    =     -1412.7923 
-Volume   =     11013.2291 
-SHAKE stats (type/ave/delta) on step 1290000
-  2 1.09007 5.1326e-07
-  4 0.94506 0
-  5 1.00006 8.5538e-06
-  6 109.47 0.000485333
----------------- Step  1290000 ----- CPU =   4239.9089 (sec) ----------------
-TotEng   =     -3286.5769 KinEng   =       651.0955 Temp     =       300.5905 
-PotEng   =     -3937.6724 E_bond   =         0.5045 E_angle  =         2.5481 
-E_dihed  =         1.2859 E_impro  =         0.0000 E_vdwl   =       744.1147 
-E_coul   =     14825.3852 E_long   =    -19511.5109 Press    =      -115.0227 
-Volume   =     11103.2531 
-SHAKE stats (type/ave/delta) on step 1295000
-  2 1.08984 9.5923e-07
-  4 0.94486 0
-  5 0.999851 4.201e-06
-  6 109.47 0.000424283
----------------- Step  1295000 ----- CPU =   4256.2453 (sec) ----------------
-TotEng   =     -3360.6946 KinEng   =       607.9673 Temp     =       280.6795 
-PotEng   =     -3968.6618 E_bond   =         0.0711 E_angle  =         2.1179 
-E_dihed  =         1.3436 E_impro  =         0.0000 E_vdwl   =       782.3572 
-E_coul   =     14757.2147 E_long   =    -19511.7664 Press    =       237.2891 
-Volume   =     10939.0622 
-SHAKE stats (type/ave/delta) on step 1300000
-  2 1.09 8.10765e-08
-  4 0.945 0
-  5 1 3.46997e-06
-  6 109.47 0.000328789
----------------- Step  1300000 ----- CPU =   4274.0669 (sec) ----------------
-TotEng   =     -3292.9692 KinEng   =       652.6199 Temp     =       301.2942 
-PotEng   =     -3945.5891 E_bond   =         0.0114 E_angle  =         4.0290 
-E_dihed  =         0.3009 E_impro  =         0.0000 E_vdwl   =       711.2669 
-E_coul   =     14847.0658 E_long   =    -19508.2631 Press    =      -937.9886 
-Volume   =     11111.8658 
-SHAKE stats (type/ave/delta) on step 1305000
-  2 1.08992 1.99337e-07
-  4 0.944929 1.55431e-15
-  5 0.999925 4.63987e-06
-  6 109.47 0.000447061
----------------- Step  1305000 ----- CPU =   4291.4549 (sec) ----------------
-TotEng   =     -3329.5120 KinEng   =       639.3403 Temp     =       295.1634 
-PotEng   =     -3968.8523 E_bond   =         0.5207 E_angle  =         3.2695 
-E_dihed  =         0.0771 E_impro  =         0.0000 E_vdwl   =       773.8483 
-E_coul   =     14766.5800 E_long   =    -19513.1478 Press    =       -62.8292 
-Volume   =     11190.0635 
-SHAKE stats (type/ave/delta) on step 1310000
-  2 1.08996 2.7475e-07
-  4 0.944966 0
-  5 0.999964 4.62268e-06
-  6 109.47 0.0003615
----------------- Step  1310000 ----- CPU =   4308.5016 (sec) ----------------
-TotEng   =     -3345.9710 KinEng   =       635.8105 Temp     =       293.5338 
-PotEng   =     -3981.7815 E_bond   =         0.0958 E_angle  =         6.7976 
-E_dihed  =         0.1157 E_impro  =         0.0000 E_vdwl   =       792.7906 
-E_coul   =     14731.6454 E_long   =    -19513.2265 Press    =       538.5291 
-Volume   =     11018.6303 
-SHAKE stats (type/ave/delta) on step 1315000
-  2 1.08994 8.09638e-07
-  4 0.944946 0
-  5 0.999944 4.06715e-06
-  6 109.47 0.000408182
----------------- Step  1315000 ----- CPU =   4324.9888 (sec) ----------------
-TotEng   =     -3249.2563 KinEng   =       667.4977 Temp     =       308.1628 
-PotEng   =     -3916.7540 E_bond   =         0.2753 E_angle  =         5.4248 
-E_dihed  =         0.1912 E_impro  =         0.0000 E_vdwl   =       743.4788 
-E_coul   =     14845.3627 E_long   =    -19511.4869 Press    =       398.7626 
-Volume   =     10941.3865 
-SHAKE stats (type/ave/delta) on step 1320000
-  2 1.09 2.49049e-07
-  4 0.945002 0
-  5 1 4.61368e-06
-  6 109.47 0.000476868
----------------- Step  1320000 ----- CPU =   4341.4371 (sec) ----------------
-TotEng   =     -3341.9017 KinEng   =       639.8268 Temp     =       295.3880 
-PotEng   =     -3981.7285 E_bond   =         1.4238 E_angle  =         4.5686 
-E_dihed  =         1.5789 E_impro  =         0.0000 E_vdwl   =       703.0048 
-E_coul   =     14820.1874 E_long   =    -19512.4919 Press    =     -1583.4236 
-Volume   =     11164.2960 
-SHAKE stats (type/ave/delta) on step 1325000
-  2 1.08996 1.64601e-06
-  4 0.944969 0
-  5 0.999969 1.19193e-05
-  6 109.47 0.000934042
----------------- Step  1325000 ----- CPU =   4358.3516 (sec) ----------------
-TotEng   =     -3312.6059 KinEng   =       680.6177 Temp     =       314.2199 
-PotEng   =     -3993.2236 E_bond   =         0.5983 E_angle  =         3.6581 
-E_dihed  =         1.3102 E_impro  =         0.0000 E_vdwl   =       810.0835 
-E_coul   =     14702.6151 E_long   =    -19511.4888 Press    =       542.9704 
-Volume   =     11001.0002 
-SHAKE stats (type/ave/delta) on step 1330000
-  2 1.09009 2.15071e-06
-  4 0.945078 0
-  5 1.00008 6.44079e-06
-  6 109.47 0.000484171
----------------- Step  1330000 ----- CPU =   4375.3198 (sec) ----------------
-TotEng   =     -3320.0241 KinEng   =       678.9788 Temp     =       313.4633 
-PotEng   =     -3999.0028 E_bond   =         0.4529 E_angle  =         1.6625 
-E_dihed  =         0.0884 E_impro  =         0.0000 E_vdwl   =       785.8691 
-E_coul   =     14725.7948 E_long   =    -19512.8705 Press    =       497.8118 
-Volume   =     10810.0197 
-SHAKE stats (type/ave/delta) on step 1335000
-  2 1.09002 5.11293e-07
-  4 0.945017 0
-  5 1.00002 7.00015e-06
-  6 109.47 0.000701367
----------------- Step  1335000 ----- CPU =   4392.2276 (sec) ----------------
-TotEng   =     -3346.6344 KinEng   =       628.6727 Temp     =       290.2385 
-PotEng   =     -3975.3071 E_bond   =         0.5108 E_angle  =         4.2151 
-E_dihed  =         1.5910 E_impro  =         0.0000 E_vdwl   =       765.2717 
-E_coul   =     14766.7463 E_long   =    -19513.6421 Press    =      -187.2133 
-Volume   =     11058.6043 
-SHAKE stats (type/ave/delta) on step 1340000
-  2 1.09013 2.01836e-07
-  4 0.945115 0
-  5 1.00012 4.20579e-06
-  6 109.47 0.000384135
----------------- Step  1340000 ----- CPU =   4409.8858 (sec) ----------------
-TotEng   =     -3379.6473 KinEng   =       667.1140 Temp     =       307.9857 
-PotEng   =     -4046.7613 E_bond   =         0.5782 E_angle  =         5.1320 
-E_dihed  =         0.3365 E_impro  =         0.0000 E_vdwl   =       746.0514 
-E_coul   =     14713.8993 E_long   =    -19512.7587 Press    =     -1040.7709 
-Volume   =     11032.1502 
-SHAKE stats (type/ave/delta) on step 1345000
-  2 1.09007 1.28196e-06
-  4 0.945057 0
-  5 1.00006 1.67316e-05
-  6 109.47 0.00133545
----------------- Step  1345000 ----- CPU =   4426.4615 (sec) ----------------
-TotEng   =     -3343.7795 KinEng   =       648.6506 Temp     =       299.4617 
-PotEng   =     -3992.4301 E_bond   =         0.1684 E_angle  =         1.6593 
-E_dihed  =         0.4351 E_impro  =         0.0000 E_vdwl   =       737.0015 
-E_coul   =     14778.8537 E_long   =    -19510.5481 Press    =      -648.6633 
-Volume   =     11012.2338 
-SHAKE stats (type/ave/delta) on step 1350000
-  2 1.08994 1.49856e-06
-  4 0.944946 0
-  5 0.999943 7.90197e-06
-  6 109.47 0.000648912
----------------- Step  1350000 ----- CPU =   4443.0909 (sec) ----------------
-TotEng   =     -3335.5277 KinEng   =       656.5740 Temp     =       303.1197 
-PotEng   =     -3992.1016 E_bond   =         0.4678 E_angle  =         3.2575 
-E_dihed  =         0.6200 E_impro  =         0.0000 E_vdwl   =       804.2716 
-E_coul   =     14711.4991 E_long   =    -19512.2175 Press    =       887.8891 
-Volume   =     10938.6673 
-SHAKE stats (type/ave/delta) on step 1355000
-  2 1.08988 1.26019e-07
-  4 0.944895 0
-  5 0.99989 4.2558e-06
-  6 109.47 0.000375147
----------------- Step  1355000 ----- CPU =   4459.6801 (sec) ----------------
-TotEng   =     -3274.7270 KinEng   =       645.3893 Temp     =       297.9560 
-PotEng   =     -3920.1163 E_bond   =         0.5614 E_angle  =         1.7896 
-E_dihed  =         1.1020 E_impro  =         0.0000 E_vdwl   =       762.4661 
-E_coul   =     14826.1755 E_long   =    -19512.2109 Press    =       475.7372 
-Volume   =     10999.0791 
-SHAKE stats (type/ave/delta) on step 1360000
-  2 1.09002 2.07039e-06
-  4 0.945014 0
-  5 1.00002 5.22601e-06
-  6 109.47 0.000569496
----------------- Step  1360000 ----- CPU =   4476.4050 (sec) ----------------
-TotEng   =     -3336.4621 KinEng   =       630.7791 Temp     =       291.2110 
-PotEng   =     -3967.2412 E_bond   =         0.5600 E_angle  =         2.6657 
-E_dihed  =         0.6278 E_impro  =         0.0000 E_vdwl   =       750.9996 
-E_coul   =     14790.6575 E_long   =    -19512.7517 Press    =      -529.0266 
-Volume   =     11257.8501 
-SHAKE stats (type/ave/delta) on step 1365000
-  2 1.08991 2.37986e-06
-  4 0.944919 0
-  5 0.999916 6.11161e-06
-  6 109.47 0.000629377
----------------- Step  1365000 ----- CPU =   4493.1857 (sec) ----------------
-TotEng   =     -3371.2948 KinEng   =       640.6440 Temp     =       295.7653 
-PotEng   =     -4011.9389 E_bond   =         0.2083 E_angle  =         2.2509 
-E_dihed  =         0.6433 E_impro  =         0.0000 E_vdwl   =       771.5768 
-E_coul   =     14724.9144 E_long   =    -19511.5326 Press    =      -163.9446 
-Volume   =     11037.3395 
-SHAKE stats (type/ave/delta) on step 1370000
-  2 1.09004 2.09123e-07
-  4 0.945033 0
-  5 1.00004 3.72823e-06
-  6 109.47 0.000395174
----------------- Step  1370000 ----- CPU =   4509.8336 (sec) ----------------
-TotEng   =     -3371.1083 KinEng   =       637.4177 Temp     =       294.2758 
-PotEng   =     -4008.5260 E_bond   =         0.5209 E_angle  =         2.5176 
-E_dihed  =         1.7553 E_impro  =         0.0000 E_vdwl   =       787.5859 
-E_coul   =     14709.7804 E_long   =    -19510.6861 Press    =       473.6130 
-Volume   =     10909.3442 
-SHAKE stats (type/ave/delta) on step 1375000
-  2 1.08993 2.94153e-06
-  4 0.94494 0
-  5 0.999938 1.03332e-05
-  6 109.47 0.00128791
----------------- Step  1375000 ----- CPU =   4526.4828 (sec) ----------------
-TotEng   =     -3376.3117 KinEng   =       627.3979 Temp     =       289.6500 
-PotEng   =     -4003.7095 E_bond   =         1.0980 E_angle  =         2.8043 
-E_dihed  =         2.1035 E_impro  =         0.0000 E_vdwl   =       724.4394 
-E_coul   =     14777.4704 E_long   =    -19511.6251 Press    =      -573.2851 
-Volume   =     10849.4711 
-SHAKE stats (type/ave/delta) on step 1380000
-  2 1.09002 1.07135e-06
-  4 0.945018 0
-  5 1.00002 8.43701e-06
-  6 109.47 0.000660947
----------------- Step  1380000 ----- CPU =   4542.0079 (sec) ----------------
-TotEng   =     -3305.0042 KinEng   =       664.6208 Temp     =       306.8346 
-PotEng   =     -3969.6249 E_bond   =         0.2277 E_angle  =         3.5079 
-E_dihed  =         1.9744 E_impro  =         0.0000 E_vdwl   =       798.6114 
-E_coul   =     14739.7758 E_long   =    -19513.7221 Press    =       633.0909 
-Volume   =     11138.7893 
-SHAKE stats (type/ave/delta) on step 1385000
-  2 1.09011 1.81331e-08
-  4 0.945095 0
-  5 1.0001 3.51298e-06
-  6 109.47 0.000352294
----------------- Step  1385000 ----- CPU =   4557.7423 (sec) ----------------
-TotEng   =     -3336.5212 KinEng   =       655.6242 Temp     =       302.6812 
-PotEng   =     -3992.1453 E_bond   =         0.1235 E_angle  =         4.9787 
-E_dihed  =         0.4289 E_impro  =         0.0000 E_vdwl   =       722.7586 
-E_coul   =     14791.9395 E_long   =    -19512.3745 Press    =      -976.7929 
-Volume   =     11060.4769 
-SHAKE stats (type/ave/delta) on step 1390000
-  2 1.08994 5.10765e-07
-  4 0.94495 0
-  5 0.999948 4.40646e-06
-  6 109.47 0.00037591
----------------- Step  1390000 ----- CPU =   4573.3808 (sec) ----------------
-TotEng   =     -3360.9543 KinEng   =       637.1477 Temp     =       294.1512 
-PotEng   =     -3998.1020 E_bond   =         1.1549 E_angle  =         3.1026 
-E_dihed  =         0.5695 E_impro  =         0.0000 E_vdwl   =       845.1154 
-E_coul   =     14663.3461 E_long   =    -19511.3905 Press    =      1001.8318 
-Volume   =     11140.8267 
-SHAKE stats (type/ave/delta) on step 1395000
-  2 1.09004 1.0946e-06
-  4 0.945035 0
-  5 1.00004 5.15001e-06
-  6 109.47 0.000470357
----------------- Step  1395000 ----- CPU =   4589.3492 (sec) ----------------
-TotEng   =     -3419.0157 KinEng   =       617.7439 Temp     =       285.1931 
-PotEng   =     -4036.7597 E_bond   =         2.0720 E_angle  =         3.3480 
-E_dihed  =         0.6107 E_impro  =         0.0000 E_vdwl   =       805.6505 
-E_coul   =     14658.9929 E_long   =    -19507.4339 Press    =        34.8216 
-Volume   =     11276.8955 
-SHAKE stats (type/ave/delta) on step 1400000
-  2 1.08997 2.28824e-06
-  4 0.944976 0
-  5 0.999974 8.33078e-06
-  6 109.47 0.000972715
----------------- Step  1400000 ----- CPU =   4605.1196 (sec) ----------------
-TotEng   =     -3363.0783 KinEng   =       640.6159 Temp     =       295.7523 
-PotEng   =     -4003.6942 E_bond   =         0.1921 E_angle  =         6.4768 
-E_dihed  =         0.4797 E_impro  =         0.0000 E_vdwl   =       821.9320 
-E_coul   =     14679.4333 E_long   =    -19512.2081 Press    =      1241.4700 
-Volume   =     10854.3208 
-SHAKE stats (type/ave/delta) on step 1405000
-  2 1.08997 1.04288e-06
-  4 0.94497 0
-  5 0.999969 4.28725e-06
-  6 109.47 0.000412047
----------------- Step  1405000 ----- CPU =   4621.9867 (sec) ----------------
-TotEng   =     -3315.5194 KinEng   =       684.1495 Temp     =       315.8504 
-PotEng   =     -3999.6689 E_bond   =         0.3572 E_angle  =         4.6211 
-E_dihed  =         1.3301 E_impro  =         0.0000 E_vdwl   =       798.0987 
-E_coul   =     14707.4291 E_long   =    -19511.5052 Press    =       859.0172 
-Volume   =     10826.2554 
-SHAKE stats (type/ave/delta) on step 1410000
-  2 1.09003 2.00879e-06
-  4 0.945026 0
-  5 1.00003 4.59575e-06
-  6 109.47 0.000519838
----------------- Step  1410000 ----- CPU =   4638.9673 (sec) ----------------
-TotEng   =     -3404.7531 KinEng   =       642.6307 Temp     =       296.6825 
-PotEng   =     -4047.3838 E_bond   =         0.4631 E_angle  =         3.1914 
-E_dihed  =         0.2133 E_impro  =         0.0000 E_vdwl   =       794.9710 
-E_coul   =     14666.2760 E_long   =    -19512.4986 Press    =       100.5795 
-Volume   =     10968.4983 
-SHAKE stats (type/ave/delta) on step 1415000
-  2 1.08999 1.64442e-06
-  4 0.944993 0
-  5 0.999993 5.80841e-06
-  6 109.47 0.00038092
----------------- Step  1415000 ----- CPU =   4656.1345 (sec) ----------------
-TotEng   =     -3345.7258 KinEng   =       632.4381 Temp     =       291.9769 
-PotEng   =     -3978.1639 E_bond   =         1.0650 E_angle  =         2.9360 
-E_dihed  =         1.5773 E_impro  =         0.0000 E_vdwl   =       685.8524 
-E_coul   =     14841.6432 E_long   =    -19511.2378 Press    =     -1706.1382 
-Volume   =     11079.7242 
-SHAKE stats (type/ave/delta) on step 1420000
-  2 1.09001 5.50219e-07
-  4 0.945009 0
-  5 1.00001 4.98462e-06
-  6 109.47 0.000451165
----------------- Step  1420000 ----- CPU =   4672.5571 (sec) ----------------
-TotEng   =     -3344.9999 KinEng   =       647.7443 Temp     =       299.0433 
-PotEng   =     -3992.7442 E_bond   =         0.0642 E_angle  =         4.6223 
-E_dihed  =         0.2127 E_impro  =         0.0000 E_vdwl   =       753.9884 
-E_coul   =     14758.5738 E_long   =    -19510.2056 Press    =      -289.0799 
-Volume   =     11004.3737 
-SHAKE stats (type/ave/delta) on step 1425000
-  2 1.09003 1.80726e-06
-  4 0.945025 0
-  5 1.00003 6.13671e-06
-  6 109.47 0.000527727
----------------- Step  1425000 ----- CPU =   4689.3576 (sec) ----------------
-TotEng   =     -3398.5093 KinEng   =       620.2411 Temp     =       286.3459 
-PotEng   =     -4018.7505 E_bond   =         0.0324 E_angle  =         2.8965 
-E_dihed  =         0.3318 E_impro  =         0.0000 E_vdwl   =       770.5055 
-E_coul   =     14718.5696 E_long   =    -19511.0862 Press    =      -561.3880 
-Volume   =     11186.0265 
-SHAKE stats (type/ave/delta) on step 1430000
-  2 1.09003 8.6165e-07
-  4 0.945029 7.77156e-16
-  5 1.00003 5.7192e-06
-  6 109.47 0.000526035
----------------- Step  1430000 ----- CPU =   4706.1635 (sec) ----------------
-TotEng   =     -3356.6903 KinEng   =       669.6625 Temp     =       309.1622 
-PotEng   =     -4026.3527 E_bond   =         0.0916 E_angle  =         2.4124 
-E_dihed  =         0.2874 E_impro  =         0.0000 E_vdwl   =       732.1952 
-E_coul   =     14748.5595 E_long   =    -19509.8988 Press    =      -595.0717 
-Volume   =     10785.5005 
-SHAKE stats (type/ave/delta) on step 1435000
-  2 1.09 1.42764e-06
-  4 0.944999 0
-  5 0.999999 6.64548e-06
-  6 109.47 0.000503661
----------------- Step  1435000 ----- CPU =   4722.9931 (sec) ----------------
-TotEng   =     -3345.4282 KinEng   =       670.1845 Temp     =       309.4032 
-PotEng   =     -4015.6127 E_bond   =         0.0599 E_angle  =         3.5726 
-E_dihed  =         1.4346 E_impro  =         0.0000 E_vdwl   =       760.5222 
-E_coul   =     14729.8810 E_long   =    -19511.0831 Press    =      -600.7473 
-Volume   =     11189.1967 
-SHAKE stats (type/ave/delta) on step 1440000
-  2 1.09004 3.7609e-06
-  4 0.945031 0
-  5 1.00003 1.47746e-05
-  6 109.47 0.001204
----------------- Step  1440000 ----- CPU =   4740.1189 (sec) ----------------
-TotEng   =     -3341.7076 KinEng   =       656.7635 Temp     =       303.2072 
-PotEng   =     -3998.4711 E_bond   =         0.1697 E_angle  =         4.2483 
-E_dihed  =         0.1342 E_impro  =         0.0000 E_vdwl   =       771.6964 
-E_coul   =     14735.6977 E_long   =    -19510.4174 Press    =      -191.5527 
-Volume   =     11119.0557 
-SHAKE stats (type/ave/delta) on step 1445000
-  2 1.08999 1.07887e-06
-  4 0.944994 0
-  5 0.999994 5.31636e-06
-  6 109.47 0.000479929
----------------- Step  1445000 ----- CPU =   4757.1296 (sec) ----------------
-TotEng   =     -3371.1122 KinEng   =       665.2115 Temp     =       307.1074 
-PotEng   =     -4036.3237 E_bond   =         0.3103 E_angle  =         4.5777 
-E_dihed  =         0.9364 E_impro  =         0.0000 E_vdwl   =       762.2858 
-E_coul   =     14708.5166 E_long   =    -19512.9506 Press    =      -828.3593 
-Volume   =     11248.2110 
-SHAKE stats (type/ave/delta) on step 1450000
-  2 1.09 2.67007e-06
-  4 0.945005 0
-  5 1.00001 6.90451e-06
-  6 109.47 0.000819737
----------------- Step  1450000 ----- CPU =   4774.3728 (sec) ----------------
-TotEng   =     -3308.0790 KinEng   =       665.5100 Temp     =       307.2452 
-PotEng   =     -3973.5891 E_bond   =         0.3670 E_angle  =         4.5005 
-E_dihed  =         0.3938 E_impro  =         0.0000 E_vdwl   =       764.8526 
-E_coul   =     14766.5780 E_long   =    -19510.2810 Press    =       533.9428 
-Volume   =     10839.2006 
-SHAKE stats (type/ave/delta) on step 1455000
-  2 1.09003 5.61628e-07
-  4 0.945028 0
-  5 1.00003 5.76872e-06
-  6 109.47 0.000836016
----------------- Step  1455000 ----- CPU =   4791.7531 (sec) ----------------
-TotEng   =     -3297.2017 KinEng   =       653.9874 Temp     =       301.9255 
-PotEng   =     -3951.1890 E_bond   =         0.6270 E_angle  =         3.4857 
-E_dihed  =         0.3373 E_impro  =         0.0000 E_vdwl   =       792.5570 
-E_coul   =     14763.6925 E_long   =    -19511.8885 Press    =       951.0951 
-Volume   =     10953.7259 
-SHAKE stats (type/ave/delta) on step 1460000
-  2 1.08993 2.94603e-07
-  4 0.944936 0
-  5 0.999933 6.06437e-06
-  6 109.47 0.000530265
----------------- Step  1460000 ----- CPU =   4808.6547 (sec) ----------------
-TotEng   =     -3331.7842 KinEng   =       661.7823 Temp     =       305.5242 
-PotEng   =     -3993.5664 E_bond   =         0.6018 E_angle  =         5.2940 
-E_dihed  =         0.8517 E_impro  =         0.0000 E_vdwl   =       735.2476 
-E_coul   =     14774.7236 E_long   =    -19510.2851 Press    =      -562.3979 
-Volume   =     10970.4133 
-SHAKE stats (type/ave/delta) on step 1465000
-  2 1.09004 3.18131e-06
-  4 0.945036 0
-  5 1.00004 1.80921e-05
-  6 109.47 0.00120323
----------------- Step  1465000 ----- CPU =   4825.9469 (sec) ----------------
-TotEng   =     -3298.3576 KinEng   =       668.0210 Temp     =       308.4044 
-PotEng   =     -3966.3786 E_bond   =         0.4990 E_angle  =         2.6659 
-E_dihed  =         0.0362 E_impro  =         0.0000 E_vdwl   =       707.4518 
-E_coul   =     14835.8719 E_long   =    -19512.9033 Press    =      -435.1963 
-Volume   =     10795.1483 
-SHAKE stats (type/ave/delta) on step 1470000
-  2 1.09004 2.53524e-07
-  4 0.945034 0
-  5 1.00004 4.38356e-06
-  6 109.47 0.00035154
----------------- Step  1470000 ----- CPU =   4843.0570 (sec) ----------------
-TotEng   =     -3364.9706 KinEng   =       678.2042 Temp     =       313.1057 
-PotEng   =     -4043.1749 E_bond   =         0.1380 E_angle  =         3.3396 
-E_dihed  =         3.6290 E_impro  =         0.0000 E_vdwl   =       785.3865 
-E_coul   =     14676.1706 E_long   =    -19511.8387 Press    =        23.5872 
-Volume   =     10886.5849 
-SHAKE stats (type/ave/delta) on step 1475000
-  2 1.08999 1.77067e-06
-  4 0.944989 0
-  5 0.99999 8.82264e-06
-  6 109.47 0.000814072
----------------- Step  1475000 ----- CPU =   4859.9592 (sec) ----------------
-TotEng   =     -3330.0737 KinEng   =       661.5195 Temp     =       305.4029 
-PotEng   =     -3991.5932 E_bond   =         1.3434 E_angle  =         4.5130 
-E_dihed  =         1.0185 E_impro  =         0.0000 E_vdwl   =       776.5688 
-E_coul   =     14735.4676 E_long   =    -19510.5045 Press    =       354.3796 
-Volume   =     11018.4910 
-SHAKE stats (type/ave/delta) on step 1480000
-  2 1.09002 2.23011e-06
-  4 0.945016 0
-  5 1.00002 1.10681e-05
-  6 109.47 0.00106556
----------------- Step  1480000 ----- CPU =   4876.5918 (sec) ----------------
-TotEng   =     -3387.1743 KinEng   =       644.1622 Temp     =       297.3896 
-PotEng   =     -4031.3365 E_bond   =         0.5999 E_angle  =         4.7436 
-E_dihed  =         0.1400 E_impro  =         0.0000 E_vdwl   =       766.0203 
-E_coul   =     14706.2320 E_long   =    -19509.0722 Press    =      -100.0568 
-Volume   =     10844.5646 
-SHAKE stats (type/ave/delta) on step 1485000
-  2 1.09004 3.32366e-06
-  4 0.945036 0
-  5 1.00004 8.15329e-06
-  6 109.47 0.000672061
----------------- Step  1485000 ----- CPU =   4894.1521 (sec) ----------------
-TotEng   =     -3347.3696 KinEng   =       652.9891 Temp     =       301.4647 
-PotEng   =     -4000.3587 E_bond   =         0.5612 E_angle  =         3.6763 
-E_dihed  =         0.7914 E_impro  =         0.0000 E_vdwl   =       800.8070 
-E_coul   =     14705.1478 E_long   =    -19511.3424 Press    =       711.9240 
-Volume   =     10890.2181 
-SHAKE stats (type/ave/delta) on step 1490000
-  2 1.09008 1.10374e-06
-  4 0.945069 0
-  5 1.00007 8.40975e-06
-  6 109.47 0.000710973
----------------- Step  1490000 ----- CPU =   4911.1434 (sec) ----------------
-TotEng   =     -3330.0096 KinEng   =       673.4195 Temp     =       310.8967 
-PotEng   =     -4003.4291 E_bond   =         0.7807 E_angle  =         5.7890 
-E_dihed  =         1.2407 E_impro  =         0.0000 E_vdwl   =       717.7929 
-E_coul   =     14782.8979 E_long   =    -19511.9303 Press    =     -1124.5857 
-Volume   =     11019.9101 
-SHAKE stats (type/ave/delta) on step 1495000
-  2 1.09 1.27613e-06
-  4 0.945004 0
-  5 1 8.03862e-06
-  6 109.47 0.000478975
----------------- Step  1495000 ----- CPU =   4928.7740 (sec) ----------------
-TotEng   =     -3340.4628 KinEng   =       689.0498 Temp     =       318.1127 
-PotEng   =     -4029.5126 E_bond   =         1.4426 E_angle  =         1.7661 
-E_dihed  =         0.4919 E_impro  =         0.0000 E_vdwl   =       807.7765 
-E_coul   =     14669.8743 E_long   =    -19510.8641 Press    =       705.7548 
-Volume   =     10785.2964 
-SHAKE stats (type/ave/delta) on step 1500000
-  2 1.09 2.6619e-07
-  4 0.945004 0
-  5 1 6.70489e-06
-  6 109.47 0.000606729
----------------- Step  1500000 ----- CPU =   4945.1358 (sec) ----------------
-TotEng   =     -3357.5716 KinEng   =       658.0766 Temp     =       303.8134 
-PotEng   =     -4015.6482 E_bond   =         0.0480 E_angle  =         4.5279 
-E_dihed  =         1.3284 E_impro  =         0.0000 E_vdwl   =       705.8331 
-E_coul   =     14784.2653 E_long   =    -19511.6509 Press    =     -1481.5557 
-Volume   =     11123.9014 
-SHAKE stats (type/ave/delta) on step 1505000
-  2 1.08993 4.56309e-07
-  4 0.944938 0
-  5 0.999935 3.86808e-06
-  6 109.47 0.000390133
----------------- Step  1505000 ----- CPU =   4960.7627 (sec) ----------------
-TotEng   =     -3326.6485 KinEng   =       624.5387 Temp     =       288.3300 
-PotEng   =     -3951.1873 E_bond   =         0.1192 E_angle  =         5.8887 
-E_dihed  =         1.4379 E_impro  =         0.0000 E_vdwl   =       762.2533 
-E_coul   =     14791.0006 E_long   =    -19511.8869 Press    =       138.7611 
-Volume   =     10956.6247 
-SHAKE stats (type/ave/delta) on step 1510000
-  2 1.09003 3.89446e-07
-  4 0.945024 0
-  5 1.00003 5.38752e-06
-  6 109.47 0.000575378
----------------- Step  1510000 ----- CPU =   4976.3769 (sec) ----------------
-TotEng   =     -3356.5624 KinEng   =       649.6104 Temp     =       299.9048 
-PotEng   =     -4006.1728 E_bond   =         0.4267 E_angle  =         3.2960 
-E_dihed  =         0.1167 E_impro  =         0.0000 E_vdwl   =       784.7261 
-E_coul   =     14717.7689 E_long   =    -19512.5072 Press    =       383.1598 
-Volume   =     10920.8748 
-SHAKE stats (type/ave/delta) on step 1515000
-  2 1.08986 5.79269e-07
-  4 0.944878 0
-  5 0.999872 4.34952e-06
-  6 109.47 0.000371935
----------------- Step  1515000 ----- CPU =   4992.1844 (sec) ----------------
-TotEng   =     -3311.4013 KinEng   =       672.9869 Temp     =       310.6970 
-PotEng   =     -3984.3882 E_bond   =         0.8598 E_angle  =         5.3212 
-E_dihed  =         1.3753 E_impro  =         0.0000 E_vdwl   =       771.2639 
-E_coul   =     14750.1950 E_long   =    -19513.4033 Press    =       354.2624 
-Volume   =     10826.0797 
-SHAKE stats (type/ave/delta) on step 1520000
-  2 1.08996 6.15353e-07
-  4 0.944965 0
-  5 0.999964 5.63646e-06
-  6 109.47 0.000490335
----------------- Step  1520000 ----- CPU =   5007.7850 (sec) ----------------
-TotEng   =     -3362.1391 KinEng   =       659.1127 Temp     =       304.2917 
-PotEng   =     -4021.2518 E_bond   =         0.1670 E_angle  =         4.4238 
-E_dihed  =         1.4245 E_impro  =         0.0000 E_vdwl   =       812.7367 
-E_coul   =     14670.8368 E_long   =    -19510.8406 Press    =      1038.5509 
-Volume   =     10805.5770 
-SHAKE stats (type/ave/delta) on step 1525000
-  2 1.08999 1.77472e-06
-  4 0.944992 0
-  5 0.999991 5.68833e-06
-  6 109.47 0.000519422
----------------- Step  1525000 ----- CPU =   5023.4137 (sec) ----------------
-TotEng   =     -3352.3694 KinEng   =       649.5328 Temp     =       299.8690 
-PotEng   =     -4001.9022 E_bond   =         0.3882 E_angle  =         7.2478 
-E_dihed  =         0.9159 E_impro  =         0.0000 E_vdwl   =       747.2542 
-E_coul   =     14752.7180 E_long   =    -19510.4263 Press    =      -258.7759 
-Volume   =     10896.2845 
-SHAKE stats (type/ave/delta) on step 1530000
-  2 1.08999 2.44445e-06
-  4 0.944992 0
-  5 0.999993 4.08206e-06
-  6 109.47 0.000514576
----------------- Step  1530000 ----- CPU =   5040.4489 (sec) ----------------
-TotEng   =     -3359.0809 KinEng   =       631.7198 Temp     =       291.6453 
-PotEng   =     -3990.8007 E_bond   =         0.3683 E_angle  =         4.5633 
-E_dihed  =         1.1730 E_impro  =         0.0000 E_vdwl   =       744.4486 
-E_coul   =     14769.6772 E_long   =    -19511.0311 Press    =      -499.9561 
-Volume   =     11140.8415 
-SHAKE stats (type/ave/delta) on step 1535000
-  2 1.08999 4.12738e-07
-  4 0.944994 0
-  5 0.999995 3.84578e-06
-  6 109.47 0.00036088
----------------- Step  1535000 ----- CPU =   5057.6720 (sec) ----------------
-TotEng   =     -3347.3954 KinEng   =       636.7839 Temp     =       293.9832 
-PotEng   =     -3984.1793 E_bond   =         2.2573 E_angle  =         2.3546 
-E_dihed  =         2.2874 E_impro  =         0.0000 E_vdwl   =       789.3181 
-E_coul   =     14731.6054 E_long   =    -19512.0021 Press    =       215.8477 
-Volume   =     10959.7521 
-SHAKE stats (type/ave/delta) on step 1540000
-  2 1.09005 2.12023e-06
-  4 0.945044 0
-  5 1.00005 8.88747e-06
-  6 109.47 0.000822795
----------------- Step  1540000 ----- CPU =   5074.5684 (sec) ----------------
-TotEng   =     -3321.0530 KinEng   =       668.9883 Temp     =       308.8510 
-PotEng   =     -3990.0412 E_bond   =         0.5671 E_angle  =         2.9386 
-E_dihed  =         0.1711 E_impro  =         0.0000 E_vdwl   =       776.9020 
-E_coul   =     14740.9206 E_long   =    -19511.5406 Press    =       159.0924 
-Volume   =     11096.1847 
-SHAKE stats (type/ave/delta) on step 1545000
-  2 1.08988 1.89029e-06
-  4 0.944895 0
-  5 0.99989 6.67236e-06
-  6 109.47 0.000724623
----------------- Step  1545000 ----- CPU =   5091.0342 (sec) ----------------
-TotEng   =     -3349.7184 KinEng   =       653.9314 Temp     =       301.8997 
-PotEng   =     -4003.6498 E_bond   =         0.0282 E_angle  =         2.3169 
-E_dihed  =         0.1166 E_impro  =         0.0000 E_vdwl   =       815.2879 
-E_coul   =     14690.3978 E_long   =    -19511.7973 Press    =       920.7949 
-Volume   =     10992.8621 
-SHAKE stats (type/ave/delta) on step 1550000
-  2 1.08996 2.27753e-06
-  4 0.944972 7.77156e-16
-  5 0.999966 9.54065e-06
-  6 109.47 0.000783414
----------------- Step  1550000 ----- CPU =   5107.9717 (sec) ----------------
-TotEng   =     -3329.6839 KinEng   =       655.3843 Temp     =       302.5704 
-PotEng   =     -3985.0682 E_bond   =         0.2091 E_angle  =         2.8091 
-E_dihed  =         0.0740 E_impro  =         0.0000 E_vdwl   =       762.6817 
-E_coul   =     14759.9800 E_long   =    -19510.8221 Press    =      -200.4377 
-Volume   =     11100.1570 
-SHAKE stats (type/ave/delta) on step 1555000
-  2 1.0901 6.56419e-07
-  4 0.945082 0
-  5 1.00009 5.8052e-06
-  6 109.47 0.000489048
----------------- Step  1555000 ----- CPU =   5125.3255 (sec) ----------------
-TotEng   =     -3314.6086 KinEng   =       645.2326 Temp     =       297.8837 
-PotEng   =     -3959.8412 E_bond   =         0.0367 E_angle  =         2.5868 
-E_dihed  =         0.7841 E_impro  =         0.0000 E_vdwl   =       812.2033 
-E_coul   =     14732.6057 E_long   =    -19508.0578 Press    =       548.9424 
-Volume   =     11241.3404 
-SHAKE stats (type/ave/delta) on step 1560000
-  2 1.0901 3.96821e-06
-  4 0.945086 0
-  5 1.00009 1.03107e-05
-  6 109.47 0.000651399
----------------- Step  1560000 ----- CPU =   5142.4561 (sec) ----------------
-TotEng   =     -3367.9175 KinEng   =       636.2696 Temp     =       293.7458 
-PotEng   =     -4004.1870 E_bond   =         0.1138 E_angle  =         4.4702 
-E_dihed  =         1.2103 E_impro  =         0.0000 E_vdwl   =       714.4289 
-E_coul   =     14787.2105 E_long   =    -19511.6206 Press    =     -1240.1552 
-Volume   =     11001.1893 
-SHAKE stats (type/ave/delta) on step 1565000
-  2 1.09006 7.0968e-07
-  4 0.945055 0
-  5 1.00006 6.13396e-06
-  6 109.47 0.000498819
----------------- Step  1565000 ----- CPU =   5159.6268 (sec) ----------------
-TotEng   =     -3394.4147 KinEng   =       648.1403 Temp     =       299.2261 
-PotEng   =     -4042.5550 E_bond   =         0.3180 E_angle  =         2.4041 
-E_dihed  =         1.0388 E_impro  =         0.0000 E_vdwl   =       811.7877 
-E_coul   =     14651.4709 E_long   =    -19509.5745 Press    =       835.1614 
-Volume   =     10763.1207 
-SHAKE stats (type/ave/delta) on step 1570000
-  2 1.08984 1.11103e-06
-  4 0.944863 0
-  5 0.999856 7.34246e-06
-  6 109.47 0.000685819
----------------- Step  1570000 ----- CPU =   5176.5891 (sec) ----------------
-TotEng   =     -3274.2840 KinEng   =       701.9707 Temp     =       324.0779 
-PotEng   =     -3976.2547 E_bond   =         0.3692 E_angle  =         6.2032 
-E_dihed  =         0.7305 E_impro  =         0.0000 E_vdwl   =       763.4079 
-E_coul   =     14764.7971 E_long   =    -19511.7627 Press    =       235.8734 
-Volume   =     10924.3217 
-SHAKE stats (type/ave/delta) on step 1575000
-  2 1.08994 6.37307e-06
-  4 0.94495 0
-  5 0.999948 1.52975e-05
-  6 109.47 0.00142953
----------------- Step  1575000 ----- CPU =   5193.4628 (sec) ----------------
-TotEng   =     -3359.6749 KinEng   =       633.2036 Temp     =       292.3303 
-PotEng   =     -3992.8785 E_bond   =         0.2324 E_angle  =         3.5638 
-E_dihed  =         0.0389 E_impro  =         0.0000 E_vdwl   =       728.4018 
-E_coul   =     14786.1559 E_long   =    -19511.2713 Press    =     -1080.7124 
-Volume   =     11154.6396 
-SHAKE stats (type/ave/delta) on step 1580000
-  2 1.08998 3.49438e-07
-  4 0.944982 0
-  5 0.999982 4.75616e-06
-  6 109.47 0.00041482
----------------- Step  1580000 ----- CPU =   5210.3783 (sec) ----------------
-TotEng   =     -3311.2834 KinEng   =       678.8945 Temp     =       313.4244 
-PotEng   =     -3990.1779 E_bond   =         1.0571 E_angle  =         3.8654 
-E_dihed  =         0.2461 E_impro  =         0.0000 E_vdwl   =       799.6578 
-E_coul   =     14714.6395 E_long   =    -19509.6438 Press    =       673.8405 
-Volume   =     11073.8422 
-SHAKE stats (type/ave/delta) on step 1585000
-  2 1.09006 1.81753e-06
-  4 0.945049 0
-  5 1.00005 1.1571e-05
-  6 109.47 0.000897374
----------------- Step  1585000 ----- CPU =   5227.0300 (sec) ----------------
-TotEng   =     -3288.1563 KinEng   =       673.2831 Temp     =       310.8337 
-PotEng   =     -3961.4394 E_bond   =         0.4066 E_angle  =         5.4528 
-E_dihed  =         0.4085 E_impro  =         0.0000 E_vdwl   =       720.8861 
-E_coul   =     14820.3724 E_long   =    -19508.9658 Press    =      -927.4179 
-Volume   =     11071.9948 
-SHAKE stats (type/ave/delta) on step 1590000
-  2 1.09006 6.25667e-08
-  4 0.945053 0
-  5 1.00006 3.71206e-06
-  6 109.47 0.000338569
----------------- Step  1590000 ----- CPU =   5243.6417 (sec) ----------------
-TotEng   =     -3268.5159 KinEng   =       669.1437 Temp     =       308.9227 
-PotEng   =     -3937.6596 E_bond   =         2.2356 E_angle  =         3.2959 
-E_dihed  =         1.6050 E_impro  =         0.0000 E_vdwl   =       728.6985 
-E_coul   =     14837.4876 E_long   =    -19510.9822 Press    =      -483.8740 
-Volume   =     10988.3789 
-SHAKE stats (type/ave/delta) on step 1595000
-  2 1.09005 2.90893e-06
-  4 0.945045 0
-  5 1.00005 1.08055e-05
-  6 109.47 0.000970603
----------------- Step  1595000 ----- CPU =   5260.7989 (sec) ----------------
-TotEng   =     -3415.5456 KinEng   =       630.2480 Temp     =       290.9658 
-PotEng   =     -4045.7935 E_bond   =         0.1341 E_angle  =         2.8348 
-E_dihed  =         0.3901 E_impro  =         0.0000 E_vdwl   =       718.6158 
-E_coul   =     14746.6582 E_long   =    -19514.4264 Press    =     -1474.4312 
-Volume   =     11005.0703 
-SHAKE stats (type/ave/delta) on step 1600000
-  2 1.08986 1.3146e-06
-  4 0.944879 0
-  5 0.999874 1.04078e-05
-  6 109.47 0.000854068
----------------- Step  1600000 ----- CPU =   5277.5590 (sec) ----------------
-TotEng   =     -3318.0703 KinEng   =       642.1582 Temp     =       296.4644 
-PotEng   =     -3960.2286 E_bond   =         1.0943 E_angle  =         3.9434 
-E_dihed  =         0.2616 E_impro  =         0.0000 E_vdwl   =       789.7179 
-E_coul   =     14754.9881 E_long   =    -19510.2338 Press    =       108.0960 
-Volume   =     11277.8324 
-SHAKE stats (type/ave/delta) on step 1605000
-  2 1.08995 7.13141e-07
-  4 0.944961 0
-  5 0.999958 4.44848e-06
-  6 109.47 0.000416084
----------------- Step  1605000 ----- CPU =   5294.3241 (sec) ----------------
-TotEng   =     -3354.4063 KinEng   =       645.9999 Temp     =       298.2380 
-PotEng   =     -4000.4062 E_bond   =         0.0353 E_angle  =         4.9333 
-E_dihed  =         1.1554 E_impro  =         0.0000 E_vdwl   =       805.6135 
-E_coul   =     14699.3875 E_long   =    -19511.5311 Press    =       677.9926 
-Volume   =     10990.9982 
-SHAKE stats (type/ave/delta) on step 1610000
-  2 1.09002 3.15144e-06
-  4 0.945022 0
-  5 1.00002 1.40003e-05
-  6 109.47 0.00128645
----------------- Step  1610000 ----- CPU =   5310.7560 (sec) ----------------
-TotEng   =     -3366.1967 KinEng   =       626.7723 Temp     =       289.3611 
-PotEng   =     -3992.9690 E_bond   =         0.0239 E_angle  =         4.1724 
-E_dihed  =         0.7622 E_impro  =         0.0000 E_vdwl   =       786.1754 
-E_coul   =     14725.9486 E_long   =    -19510.0515 Press    =       329.3927 
-Volume   =     10919.0335 
-SHAKE stats (type/ave/delta) on step 1615000
-  2 1.08994 3.28874e-06
-  4 0.94495 0
-  5 0.999947 9.23108e-06
-  6 109.47 0.00077618
----------------- Step  1615000 ----- CPU =   5327.5998 (sec) ----------------
-TotEng   =     -3366.5581 KinEng   =       649.5779 Temp     =       299.8898 
-PotEng   =     -4016.1360 E_bond   =         1.4314 E_angle  =         3.0221 
-E_dihed  =         0.5648 E_impro  =         0.0000 E_vdwl   =       795.0188 
-E_coul   =     14694.9165 E_long   =    -19511.0895 Press    =       158.7157 
-Volume   =     10969.5819 
-SHAKE stats (type/ave/delta) on step 1620000
-  2 1.09005 8.77982e-07
-  4 0.94504 0
-  5 1.00004 4.23366e-06
-  6 109.47 0.000414789
----------------- Step  1620000 ----- CPU =   5344.7565 (sec) ----------------
-TotEng   =     -3372.7346 KinEng   =       660.2807 Temp     =       304.8310 
-PotEng   =     -4033.0153 E_bond   =         0.3098 E_angle  =         5.9725 
-E_dihed  =         0.6560 E_impro  =         0.0000 E_vdwl   =       737.5920 
-E_coul   =     14736.4706 E_long   =    -19514.0162 Press    =      -808.4806 
-Volume   =     10887.7456 
-SHAKE stats (type/ave/delta) on step 1625000
-  2 1.08992 2.91545e-07
-  4 0.944932 0
-  5 0.999929 5.18996e-06
-  6 109.47 0.000404676
----------------- Step  1625000 ----- CPU =   5362.3167 (sec) ----------------
-TotEng   =     -3421.4745 KinEng   =       619.2858 Temp     =       285.9049 
-PotEng   =     -4040.7602 E_bond   =         0.7124 E_angle  =         6.5862 
-E_dihed  =         1.3782 E_impro  =         0.0000 E_vdwl   =       764.9103 
-E_coul   =     14697.7343 E_long   =    -19512.0816 Press    =       301.4357 
-Volume   =     10600.0727 
-SHAKE stats (type/ave/delta) on step 1630000
-  2 1.09003 3.36745e-06
-  4 0.945029 0
-  5 1.00003 1.4341e-05
-  6 109.47 0.000816005
----------------- Step  1630000 ----- CPU =   5377.8428 (sec) ----------------
-TotEng   =     -3332.7050 KinEng   =       669.6876 Temp     =       309.1738 
-PotEng   =     -4002.3927 E_bond   =         1.6760 E_angle  =         6.5830 
-E_dihed  =         0.7907 E_impro  =         0.0000 E_vdwl   =       809.4883 
-E_coul   =     14691.5002 E_long   =    -19512.4309 Press    =       718.1223 
-Volume   =     10987.8774 
-SHAKE stats (type/ave/delta) on step 1635000
-  2 1.08981 1.79623e-06
-  4 0.944839 0
-  5 0.999829 8.52723e-06
-  6 109.47 0.000823389
----------------- Step  1635000 ----- CPU =   5393.2130 (sec) ----------------
-TotEng   =     -3391.0752 KinEng   =       641.2008 Temp     =       296.0224 
-PotEng   =     -4032.2761 E_bond   =         0.3314 E_angle  =         5.2583 
-E_dihed  =         0.2201 E_impro  =         0.0000 E_vdwl   =       816.0251 
-E_coul   =     14655.8345 E_long   =    -19509.9454 Press    =       799.4655 
-Volume   =     10905.3135 
-SHAKE stats (type/ave/delta) on step 1640000
-  2 1.09001 9.03675e-07
-  4 0.945006 0
-  5 1.00001 4.87189e-06
-  6 109.47 0.000532824
----------------- Step  1640000 ----- CPU =   5408.3835 (sec) ----------------
-TotEng   =     -3352.0332 KinEng   =       638.8396 Temp     =       294.9323 
-PotEng   =     -3990.8728 E_bond   =         1.0321 E_angle  =         3.9937 
-E_dihed  =         0.7137 E_impro  =         0.0000 E_vdwl   =       799.3665 
-E_coul   =     14717.3254 E_long   =    -19513.3042 Press    =       543.2657 
-Volume   =     11013.9249 
-SHAKE stats (type/ave/delta) on step 1645000
-  2 1.09 1.52627e-06
-  4 0.945001 0
-  5 1 4.9211e-06
-  6 109.47 0.000492965
----------------- Step  1645000 ----- CPU =   5423.3963 (sec) ----------------
-TotEng   =     -3341.7694 KinEng   =       670.0589 Temp     =       309.3452 
-PotEng   =     -4011.8283 E_bond   =         0.4004 E_angle  =         4.0821 
-E_dihed  =         1.3736 E_impro  =         0.0000 E_vdwl   =       794.3560 
-E_coul   =     14702.6196 E_long   =    -19514.6601 Press    =       372.0511 
-Volume   =     10976.2991 
-SHAKE stats (type/ave/delta) on step 1650000
-  2 1.09002 1.43881e-06
-  4 0.945017 0
-  5 1.00002 7.48946e-06
-  6 109.47 0.000684706
----------------- Step  1650000 ----- CPU =   5438.4414 (sec) ----------------
-TotEng   =     -3292.1356 KinEng   =       674.4865 Temp     =       311.3893 
-PotEng   =     -3966.6221 E_bond   =         1.1335 E_angle  =         3.8953 
-E_dihed  =         0.9270 E_impro  =         0.0000 E_vdwl   =       750.1577 
-E_coul   =     14787.6687 E_long   =    -19510.4044 Press    =      -315.3220 
-Volume   =     11018.5450 
-SHAKE stats (type/ave/delta) on step 1655000
-  2 1.08998 7.49069e-07
-  4 0.944982 0
-  5 0.999982 4.52476e-06
-  6 109.47 0.000373337
----------------- Step  1655000 ----- CPU =   5454.8824 (sec) ----------------
-TotEng   =     -3318.0214 KinEng   =       663.7802 Temp     =       306.4466 
-PotEng   =     -3981.8016 E_bond   =         0.2145 E_angle  =         6.3681 
-E_dihed  =         0.4890 E_impro  =         0.0000 E_vdwl   =       807.8784 
-E_coul   =     14715.3390 E_long   =    -19512.0907 Press    =       872.1735 
-Volume   =     10850.1581 
-SHAKE stats (type/ave/delta) on step 1660000
-  2 1.08997 2.52895e-06
-  4 0.944972 0
-  5 0.999971 1.27576e-05
-  6 109.47 0.00087048
----------------- Step  1660000 ----- CPU =   5471.7498 (sec) ----------------
-TotEng   =     -3296.6427 KinEng   =       659.2938 Temp     =       304.3753 
-PotEng   =     -3955.9365 E_bond   =         0.2621 E_angle  =         4.7056 
-E_dihed  =         0.6596 E_impro  =         0.0000 E_vdwl   =       700.2381 
-E_coul   =     14851.3863 E_long   =    -19513.1882 Press    =     -1184.8399 
-Volume   =     11124.8522 
-SHAKE stats (type/ave/delta) on step 1665000
-  2 1.09001 3.26895e-06
-  4 0.945003 0
-  5 1 5.64206e-06
-  6 109.47 0.000634067
----------------- Step  1665000 ----- CPU =   5488.7397 (sec) ----------------
-TotEng   =     -3331.4338 KinEng   =       668.1690 Temp     =       308.4727 
-PotEng   =     -3999.6027 E_bond   =         1.1099 E_angle  =         5.1357 
-E_dihed  =         1.0282 E_impro  =         0.0000 E_vdwl   =       810.1013 
-E_coul   =     14695.7993 E_long   =    -19512.7772 Press    =       668.4926 
-Volume   =     10966.2894 
-SHAKE stats (type/ave/delta) on step 1670000
-  2 1.08996 1.5487e-06
-  4 0.944964 0
-  5 0.999962 5.97774e-06
-  6 109.47 0.000461667
----------------- Step  1670000 ----- CPU =   5505.5216 (sec) ----------------
-TotEng   =     -3322.7261 KinEng   =       647.4846 Temp     =       298.9234 
-PotEng   =     -3970.2108 E_bond   =         0.0501 E_angle  =         3.9012 
-E_dihed  =         1.2632 E_impro  =         0.0000 E_vdwl   =       744.7793 
-E_coul   =     14790.9451 E_long   =    -19511.1498 Press    =      -614.1045 
-Volume   =     11095.8640 
-SHAKE stats (type/ave/delta) on step 1675000
-  2 1.08999 7.26985e-07
-  4 0.944993 0
-  5 0.999993 4.23e-06
-  6 109.47 0.000369392
----------------- Step  1675000 ----- CPU =   5522.5547 (sec) ----------------
-TotEng   =     -3377.2793 KinEng   =       656.4698 Temp     =       303.0716 
-PotEng   =     -4033.7492 E_bond   =         1.3112 E_angle  =         4.1470 
-E_dihed  =         1.1318 E_impro  =         0.0000 E_vdwl   =       759.3931 
-E_coul   =     14710.1295 E_long   =    -19509.8619 Press    =      -295.0212 
-Volume   =     10756.2157 
-SHAKE stats (type/ave/delta) on step 1680000
-  2 1.08996 1.51042e-06
-  4 0.944968 0
-  5 0.999966 5.41613e-06
-  6 109.47 0.000564416
----------------- Step  1680000 ----- CPU =   5539.3350 (sec) ----------------
-TotEng   =     -3328.2173 KinEng   =       671.4419 Temp     =       309.9837 
-PotEng   =     -3999.6592 E_bond   =         0.1848 E_angle  =         3.9643 
-E_dihed  =         0.6865 E_impro  =         0.0000 E_vdwl   =       776.4096 
-E_coul   =     14729.2793 E_long   =    -19510.1838 Press    =       129.3956 
-Volume   =     11065.8052 
-SHAKE stats (type/ave/delta) on step 1685000
-  2 1.08991 2.07159e-06
-  4 0.944924 0
-  5 0.99992 5.45498e-06
-  6 109.47 0.000627154
----------------- Step  1685000 ----- CPU =   5556.1582 (sec) ----------------
-TotEng   =     -3352.5382 KinEng   =       644.0858 Temp     =       297.3543 
-PotEng   =     -3996.6240 E_bond   =         1.3998 E_angle  =         3.8947 
-E_dihed  =         0.8410 E_impro  =         0.0000 E_vdwl   =       773.3862 
-E_coul   =     14735.0214 E_long   =    -19511.1671 Press    =      -299.0852 
-Volume   =     11073.2521 
-SHAKE stats (type/ave/delta) on step 1690000
-  2 1.09009 1.59032e-06
-  4 0.945081 0
-  5 1.00009 1.13748e-05
-  6 109.47 0.000979151
----------------- Step  1690000 ----- CPU =   5572.5998 (sec) ----------------
-TotEng   =     -3332.6600 KinEng   =       668.2825 Temp     =       308.5251 
-PotEng   =     -4000.9425 E_bond   =         0.0630 E_angle  =         5.8055 
-E_dihed  =         0.4116 E_impro  =         0.0000 E_vdwl   =       739.3078 
-E_coul   =     14763.8278 E_long   =    -19510.3583 Press    =      -671.7009 
-Volume   =     10996.0940 
-SHAKE stats (type/ave/delta) on step 1695000
-  2 1.09008 5.2161e-07
-  4 0.945073 0
-  5 1.00008 7.46266e-06
-  6 109.47 0.000519396
----------------- Step  1695000 ----- CPU =   5589.7674 (sec) ----------------
-TotEng   =     -3354.8809 KinEng   =       632.1948 Temp     =       291.8646 
-PotEng   =     -3987.0758 E_bond   =         1.2056 E_angle  =         5.2277 
-E_dihed  =         0.9380 E_impro  =         0.0000 E_vdwl   =       727.2634 
-E_coul   =     14791.3613 E_long   =    -19513.0718 Press    =      -719.4575 
-Volume   =     10792.8994 
-SHAKE stats (type/ave/delta) on step 1700000
-  2 1.09005 1.23171e-06
-  4 0.945039 0
-  5 1.00004 4.15801e-06
-  6 109.47 0.000405567
----------------- Step  1700000 ----- CPU =   5606.4839 (sec) ----------------
-TotEng   =     -3334.2237 KinEng   =       647.6063 Temp     =       298.9796 
-PotEng   =     -3981.8301 E_bond   =         0.9008 E_angle  =         6.2423 
-E_dihed  =         0.5710 E_impro  =         0.0000 E_vdwl   =       780.8285 
-E_coul   =     14740.0812 E_long   =    -19510.4539 Press    =       377.1120 
-Volume   =     10984.4252 
-SHAKE stats (type/ave/delta) on step 1705000
-  2 1.09009 1.91783e-06
-  4 0.94508 0
-  5 1.00009 4.75885e-06
-  6 109.47 0.000427262
----------------- Step  1705000 ----- CPU =   5623.2182 (sec) ----------------
-TotEng   =     -3332.6864 KinEng   =       631.3246 Temp     =       291.4628 
-PotEng   =     -3964.0110 E_bond   =         0.3776 E_angle  =         3.3181 
-E_dihed  =         1.1761 E_impro  =         0.0000 E_vdwl   =       741.3019 
-E_coul   =     14800.1523 E_long   =    -19510.3371 Press    =      -294.2137 
-Volume   =     10966.7739 
-SHAKE stats (type/ave/delta) on step 1710000
-  2 1.09 3.73478e-06
-  4 0.944996 0
-  5 0.999997 9.53855e-06
-  6 109.47 0.000756086
----------------- Step  1710000 ----- CPU =   5639.9790 (sec) ----------------
-TotEng   =     -3317.2747 KinEng   =       664.5980 Temp     =       306.8241 
-PotEng   =     -3981.8727 E_bond   =         0.1316 E_angle  =         4.7901 
-E_dihed  =         0.7802 E_impro  =         0.0000 E_vdwl   =       762.2711 
-E_coul   =     14761.7747 E_long   =    -19511.6204 Press    =       325.7106 
-Volume   =     10827.0998 
-SHAKE stats (type/ave/delta) on step 1715000
-  2 1.08998 2.2701e-06
-  4 0.944984 0
-  5 0.999985 1.04154e-05
-  6 109.47 0.00102543
----------------- Step  1715000 ----- CPU =   5656.4254 (sec) ----------------
-TotEng   =     -3280.5862 KinEng   =       672.3153 Temp     =       310.3870 
-PotEng   =     -3952.9015 E_bond   =         0.3842 E_angle  =         6.9063 
-E_dihed  =         0.3639 E_impro  =         0.0000 E_vdwl   =       762.0356 
-E_coul   =     14788.8428 E_long   =    -19511.4343 Press    =       654.8402 
-Volume   =     10893.5795 
-SHAKE stats (type/ave/delta) on step 1720000
-  2 1.08986 1.2506e-06
-  4 0.944878 0
-  5 0.999872 4.23106e-06
-  6 109.47 0.000395388
----------------- Step  1720000 ----- CPU =   5673.1495 (sec) ----------------
-TotEng   =     -3317.0696 KinEng   =       665.7248 Temp     =       307.3443 
-PotEng   =     -3982.7944 E_bond   =         0.1294 E_angle  =         5.8089 
-E_dihed  =         0.1016 E_impro  =         0.0000 E_vdwl   =       777.2145 
-E_coul   =     14746.2605 E_long   =    -19512.3093 Press    =       556.3452 
-Volume   =     10825.6129 
-SHAKE stats (type/ave/delta) on step 1725000
-  2 1.08997 9.8251e-07
-  4 0.944977 0
-  5 0.999977 5.46769e-06
-  6 109.47 0.000585078
----------------- Step  1725000 ----- CPU =   5689.6357 (sec) ----------------
-TotEng   =     -3322.3481 KinEng   =       661.3910 Temp     =       305.3435 
-PotEng   =     -3983.7391 E_bond   =         1.0308 E_angle  =         3.9123 
-E_dihed  =         0.2203 E_impro  =         0.0000 E_vdwl   =       747.3260 
-E_coul   =     14775.0117 E_long   =    -19511.2402 Press    =      -139.4299 
-Volume   =     10977.8446 
-SHAKE stats (type/ave/delta) on step 1730000
-  2 1.09002 7.41951e-07
-  4 0.945021 0
-  5 1.00002 5.04075e-06
-  6 109.47 0.000413302
----------------- Step  1730000 ----- CPU =   5706.5767 (sec) ----------------
-TotEng   =     -3414.8904 KinEng   =       612.5945 Temp     =       282.8157 
-PotEng   =     -4027.4850 E_bond   =         0.5863 E_angle  =         2.2000 
-E_dihed  =         1.3526 E_impro  =         0.0000 E_vdwl   =       838.7335 
-E_coul   =     14641.9144 E_long   =    -19512.2718 Press    =      1223.2118 
-Volume   =     10761.7746 
-SHAKE stats (type/ave/delta) on step 1735000
-  2 1.08999 1.17416e-06
-  4 0.944993 0
-  5 0.999995 6.64843e-06
-  6 109.47 0.000465263
----------------- Step  1735000 ----- CPU =   5723.3446 (sec) ----------------
-TotEng   =     -3360.3550 KinEng   =       649.6880 Temp     =       299.9406 
-PotEng   =     -4010.0430 E_bond   =         1.2029 E_angle  =         4.8410 
-E_dihed  =         0.5820 E_impro  =         0.0000 E_vdwl   =       723.1093 
-E_coul   =     14770.0471 E_long   =    -19509.8252 Press    =      -849.1191 
-Volume   =     10999.1445 
-SHAKE stats (type/ave/delta) on step 1740000
-  2 1.08998 5.44072e-06
-  4 0.944985 0
-  5 0.999985 1.03496e-05
-  6 109.47 0.00104709
----------------- Step  1740000 ----- CPU =   5739.9615 (sec) ----------------
-TotEng   =     -3343.2639 KinEng   =       671.3584 Temp     =       309.9452 
-PotEng   =     -4014.6223 E_bond   =         0.7019 E_angle  =         3.9140 
-E_dihed  =         0.1826 E_impro  =         0.0000 E_vdwl   =       819.5227 
-E_coul   =     14674.2347 E_long   =    -19513.1783 Press    =       993.3058 
-Volume   =     10778.2778 
-SHAKE stats (type/ave/delta) on step 1745000
-  2 1.08999 8.96128e-06
-  4 0.944989 0
-  5 0.99999 9.22237e-06
-  6 109.47 0.000819993
----------------- Step  1745000 ----- CPU =   5756.7322 (sec) ----------------
-TotEng   =     -3317.8753 KinEng   =       669.0369 Temp     =       308.8734 
-PotEng   =     -3986.9122 E_bond   =         0.0518 E_angle  =         3.1900 
-E_dihed  =         0.1903 E_impro  =         0.0000 E_vdwl   =       780.2854 
-E_coul   =     14740.3694 E_long   =    -19510.9990 Press    =       210.7819 
-Volume   =     11091.0660 
-SHAKE stats (type/ave/delta) on step 1750000
-  2 1.08999 6.22038e-07
-  4 0.944995 0
-  5 0.999996 5.2028e-06
-  6 109.47 0.000453639
----------------- Step  1750000 ----- CPU =   5773.7753 (sec) ----------------
-TotEng   =     -3301.4133 KinEng   =       652.3218 Temp     =       301.1566 
-PotEng   =     -3953.7350 E_bond   =         0.6671 E_angle  =         7.7193 
-E_dihed  =         0.5621 E_impro  =         0.0000 E_vdwl   =       769.2211 
-E_coul   =     14779.2963 E_long   =    -19511.2008 Press    =       414.4191 
-Volume   =     11014.7104 
-SHAKE stats (type/ave/delta) on step 1755000
-  2 1.08998 2.94642e-06
-  4 0.944984 0
-  5 0.999983 5.52846e-06
-  6 109.47 0.00042064
----------------- Step  1755000 ----- CPU =   5789.6461 (sec) ----------------
-TotEng   =     -3344.8928 KinEng   =       651.2675 Temp     =       300.6699 
-PotEng   =     -3996.1603 E_bond   =         0.5342 E_angle  =         5.3231 
-E_dihed  =         0.1947 E_impro  =         0.0000 E_vdwl   =       775.9907 
-E_coul   =     14735.0265 E_long   =    -19513.2295 Press    =      -105.1762 
-Volume   =     11253.9893 
-SHAKE stats (type/ave/delta) on step 1760000
-  2 1.09001 1.02862e-06
-  4 0.945011 0
-  5 1.00001 5.47433e-06
-  6 109.47 0.000455424
----------------- Step  1760000 ----- CPU =   5805.3910 (sec) ----------------
-TotEng   =     -3349.2897 KinEng   =       669.4520 Temp     =       309.0651 
-PotEng   =     -4018.7417 E_bond   =         0.4849 E_angle  =         7.5577 
-E_dihed  =         1.9652 E_impro  =         0.0000 E_vdwl   =       748.9715 
-E_coul   =     14734.1173 E_long   =    -19511.8383 Press    =      -379.0152 
-Volume   =     10842.9388 
-SHAKE stats (type/ave/delta) on step 1765000
-  2 1.09004 4.44806e-06
-  4 0.945032 0
-  5 1.00003 5.01779e-06
-  6 109.47 0.000480955
----------------- Step  1765000 ----- CPU =   5820.8919 (sec) ----------------
-TotEng   =     -3395.4542 KinEng   =       625.1122 Temp     =       288.5947 
-PotEng   =     -4020.5664 E_bond   =         0.1801 E_angle  =         8.6049 
-E_dihed  =         0.2784 E_impro  =         0.0000 E_vdwl   =       841.3612 
-E_coul   =     14641.2611 E_long   =    -19512.2520 Press    =      1490.7729 
-Volume   =     10743.3275 
-SHAKE stats (type/ave/delta) on step 1770000
-  2 1.08998 1.063e-06
-  4 0.944982 0
-  5 0.999987 8.20287e-06
-  6 109.47 0.000565292
----------------- Step  1770000 ----- CPU =   5836.9991 (sec) ----------------
-TotEng   =     -3307.8120 KinEng   =       669.2143 Temp     =       308.9553 
-PotEng   =     -3977.0263 E_bond   =         1.2807 E_angle  =         9.1992 
-E_dihed  =         1.4167 E_impro  =         0.0000 E_vdwl   =       772.5038 
-E_coul   =     14749.6289 E_long   =    -19511.0556 Press    =       -59.1633 
-Volume   =     11036.7826 
-SHAKE stats (type/ave/delta) on step 1775000
-  2 1.09001 2.26224e-06
-  4 0.945011 0
-  5 1.00001 7.48713e-06
-  6 109.47 0.000779651
----------------- Step  1775000 ----- CPU =   5852.5345 (sec) ----------------
-TotEng   =     -3397.7655 KinEng   =       632.4243 Temp     =       291.9705 
-PotEng   =     -4030.1898 E_bond   =         0.4265 E_angle  =         5.5396 
-E_dihed  =         2.2268 E_impro  =         0.0000 E_vdwl   =       756.6747 
-E_coul   =     14715.4314 E_long   =    -19510.4887 Press    =      -837.2111 
-Volume   =     11064.7176 
-SHAKE stats (type/ave/delta) on step 1780000
-  2 1.09001 4.22633e-06
-  4 0.945011 0
-  5 1.00001 1.09799e-05
-  6 109.47 0.000905272
----------------- Step  1780000 ----- CPU =   5869.4086 (sec) ----------------
-TotEng   =     -3406.4754 KinEng   =       628.0582 Temp     =       289.9548 
-PotEng   =     -4034.5336 E_bond   =         1.5207 E_angle  =         3.0580 
-E_dihed  =         0.0947 E_impro  =         0.0000 E_vdwl   =       842.6943 
-E_coul   =     14629.2936 E_long   =    -19511.1948 Press    =      1596.9091 
-Volume   =     10808.5712 
-SHAKE stats (type/ave/delta) on step 1785000
-  2 1.09004 3.04458e-06
-  4 0.945038 0
-  5 1.00004 1.3759e-05
-  6 109.47 0.000929018
----------------- Step  1785000 ----- CPU =   5886.8346 (sec) ----------------
-TotEng   =     -3346.8396 KinEng   =       646.1657 Temp     =       298.3145 
-PotEng   =     -3993.0054 E_bond   =         0.0386 E_angle  =         6.5786 
-E_dihed  =         0.3009 E_impro  =         0.0000 E_vdwl   =       830.4230 
-E_coul   =     14680.3380 E_long   =    -19510.6845 Press    =      1167.1917 
-Volume   =     11030.6861 
-SHAKE stats (type/ave/delta) on step 1790000
-  2 1.09002 3.41589e-06
-  4 0.945015 0
-  5 1.00002 8.07166e-06
-  6 109.47 0.000639397
----------------- Step  1790000 ----- CPU =   5903.5869 (sec) ----------------
-TotEng   =     -3371.8038 KinEng   =       647.2833 Temp     =       298.8305 
-PotEng   =     -4019.0872 E_bond   =         0.3582 E_angle  =         3.6170 
-E_dihed  =         0.1317 E_impro  =         0.0000 E_vdwl   =       677.1455 
-E_coul   =     14812.1140 E_long   =    -19512.4535 Press    =     -2026.0376 
-Volume   =     10890.1360 
-SHAKE stats (type/ave/delta) on step 1795000
-  2 1.08997 4.3909e-07
-  4 0.944973 0
-  5 0.999972 5.26141e-06
-  6 109.47 0.000407298
----------------- Step  1795000 ----- CPU =   5920.4680 (sec) ----------------
-TotEng   =     -3381.1775 KinEng   =       621.7724 Temp     =       287.0529 
-PotEng   =     -4002.9499 E_bond   =         2.5617 E_angle  =         6.4459 
-E_dihed  =         0.3083 E_impro  =         0.0000 E_vdwl   =       802.1063 
-E_coul   =     14698.3677 E_long   =    -19512.7399 Press    =      1015.1343 
-Volume   =     10657.4568 
-SHAKE stats (type/ave/delta) on step 1800000
-  2 1.08999 1.10978e-06
-  4 0.944994 0
-  5 0.999994 8.07335e-06
-  6 109.47 0.000813219
----------------- Step  1800000 ----- CPU =   5937.1838 (sec) ----------------
-TotEng   =     -3395.4735 KinEng   =       660.1220 Temp     =       304.7577 
-PotEng   =     -4055.5955 E_bond   =         0.3833 E_angle  =         3.6526 
-E_dihed  =         0.3948 E_impro  =         0.0000 E_vdwl   =       791.7851 
-E_coul   =     14660.0452 E_long   =    -19511.8565 Press    =       146.7861 
-Volume   =     10881.6869 
-SHAKE stats (type/ave/delta) on step 1805000
-  2 1.09001 4.13987e-07
-  4 0.945006 0
-  5 1.00001 4.37943e-06
-  6 109.47 0.0004036
----------------- Step  1805000 ----- CPU =   5953.6377 (sec) ----------------
-TotEng   =     -3340.0140 KinEng   =       652.9657 Temp     =       301.4538 
-PotEng   =     -3992.9796 E_bond   =         0.2026 E_angle  =         3.0234 
-E_dihed  =         0.5174 E_impro  =         0.0000 E_vdwl   =       825.8794 
-E_coul   =     14689.5141 E_long   =    -19512.1166 Press    =      1022.4454 
-Volume   =     11066.6003 
-SHAKE stats (type/ave/delta) on step 1810000
-  2 1.08999 9.11034e-07
-  4 0.94499 0
-  5 0.99999 4.10517e-06
-  6 109.47 0.000430999
----------------- Step  1810000 ----- CPU =   5970.5710 (sec) ----------------
-TotEng   =     -3323.5275 KinEng   =       658.6071 Temp     =       304.0583 
-PotEng   =     -3982.1347 E_bond   =         0.6092 E_angle  =         2.5665 
-E_dihed  =         1.4227 E_impro  =         0.0000 E_vdwl   =       724.6514 
-E_coul   =     14800.7086 E_long   =    -19512.0931 Press    =      -949.8543 
-Volume   =     11157.4241 
-SHAKE stats (type/ave/delta) on step 1815000
-  2 1.08991 9.7506e-07
-  4 0.944919 0
-  5 0.999915 4.12247e-06
-  6 109.47 0.000369308
----------------- Step  1815000 ----- CPU =   5987.2883 (sec) ----------------
-TotEng   =     -3334.2385 KinEng   =       663.6389 Temp     =       306.3813 
-PotEng   =     -3997.8774 E_bond   =         0.1043 E_angle  =         3.9315 
-E_dihed  =         0.9728 E_impro  =         0.0000 E_vdwl   =       802.1289 
-E_coul   =     14707.5280 E_long   =    -19512.5429 Press    =       811.0911 
-Volume   =     10847.6467 
-SHAKE stats (type/ave/delta) on step 1820000
-  2 1.08986 1.27823e-06
-  4 0.94488 0
-  5 0.999874 5.96343e-06
-  6 109.47 0.000482001
----------------- Step  1820000 ----- CPU =   6004.2558 (sec) ----------------
-TotEng   =     -3287.0352 KinEng   =       683.8351 Temp     =       315.7053 
-PotEng   =     -3970.8703 E_bond   =         0.0209 E_angle  =         4.0541 
-E_dihed  =         0.7891 E_impro  =         0.0000 E_vdwl   =       756.6203 
-E_coul   =     14775.3061 E_long   =    -19507.6608 Press    =         0.1638 
-Volume   =     10917.6258 
-SHAKE stats (type/ave/delta) on step 1825000
-  2 1.09003 1.01367e-06
-  4 0.945027 0
-  5 1.00003 7.29969e-06
-  6 109.47 0.000509151
----------------- Step  1825000 ----- CPU =   6021.0924 (sec) ----------------
-TotEng   =     -3336.6244 KinEng   =       661.7187 Temp     =       305.4948 
-PotEng   =     -3998.3430 E_bond   =         1.0313 E_angle  =         3.5405 
-E_dihed  =         0.1214 E_impro  =         0.0000 E_vdwl   =       784.8466 
-E_coul   =     14723.1674 E_long   =    -19511.0503 Press    =       604.1980 
-Volume   =     10812.1843 
-SHAKE stats (type/ave/delta) on step 1830000
-  2 1.08999 1.05375e-06
-  4 0.944989 0
-  5 0.99999 6.47387e-06
-  6 109.47 0.000508737
----------------- Step  1830000 ----- CPU =   6037.5767 (sec) ----------------
-TotEng   =     -3388.4947 KinEng   =       603.9320 Temp     =       278.8165 
-PotEng   =     -3992.4267 E_bond   =         0.4935 E_angle  =         2.8864 
-E_dihed  =         0.8171 E_impro  =         0.0000 E_vdwl   =       779.1878 
-E_coul   =     14734.6825 E_long   =    -19510.4941 Press    =      -270.9553 
-Volume   =     11233.2540 
-SHAKE stats (type/ave/delta) on step 1835000
-  2 1.09005 4.14968e-06
-  4 0.945048 0
-  5 1.00005 1.27391e-05
-  6 109.47 0.000759367
----------------- Step  1835000 ----- CPU =   6053.8766 (sec) ----------------
-TotEng   =     -3402.1123 KinEng   =       645.3450 Temp     =       297.9356 
-PotEng   =     -4047.4572 E_bond   =         0.1374 E_angle  =         6.1717 
-E_dihed  =         0.2858 E_impro  =         0.0000 E_vdwl   =       762.4949 
-E_coul   =     14696.7745 E_long   =    -19513.3215 Press    =      -408.1644 
-Volume   =     10921.4874 
-SHAKE stats (type/ave/delta) on step 1840000
-  2 1.08991 4.23329e-06
-  4 0.944923 0
-  5 0.999916 1.73263e-05
-  6 109.47 0.00136795
----------------- Step  1840000 ----- CPU =   6069.9356 (sec) ----------------
-TotEng   =     -3349.9983 KinEng   =       631.7414 Temp     =       291.6552 
-PotEng   =     -3981.7397 E_bond   =         0.7362 E_angle  =         2.3886 
-E_dihed  =         1.1886 E_impro  =         0.0000 E_vdwl   =       741.9361 
-E_coul   =     14782.0382 E_long   =    -19510.0275 Press    =      -872.0242 
-Volume   =     11124.9156 
-SHAKE stats (type/ave/delta) on step 1845000
-  2 1.08996 2.48701e-06
-  4 0.944962 0
-  5 0.999961 1.01657e-05
-  6 109.47 0.000910341
----------------- Step  1845000 ----- CPU =   6086.2888 (sec) ----------------
-TotEng   =     -3315.4353 KinEng   =       674.5803 Temp     =       311.4326 
-PotEng   =     -3990.0156 E_bond   =         0.4535 E_angle  =         3.8574 
-E_dihed  =         0.6437 E_impro  =         0.0000 E_vdwl   =       765.3198 
-E_coul   =     14753.4322 E_long   =    -19513.7223 Press    =       -85.1221 
-Volume   =     10954.1768 
-SHAKE stats (type/ave/delta) on step 1850000
-  2 1.08996 2.42457e-06
-  4 0.944967 0
-  5 0.999965 8.34447e-06
-  6 109.47 0.000690861
----------------- Step  1850000 ----- CPU =   6102.7913 (sec) ----------------
-TotEng   =     -3360.8553 KinEng   =       664.5701 Temp     =       306.8113 
-PotEng   =     -4025.4255 E_bond   =         0.2054 E_angle  =         4.7548 
-E_dihed  =         0.2668 E_impro  =         0.0000 E_vdwl   =       781.0175 
-E_coul   =     14697.5638 E_long   =    -19509.2337 Press    =       143.2742 
-Volume   =     10846.6688 
-SHAKE stats (type/ave/delta) on step 1855000
-  2 1.08998 2.08669e-06
-  4 0.944981 0
-  5 0.99998 8.32655e-06
-  6 109.47 0.000623304
----------------- Step  1855000 ----- CPU =   6119.6503 (sec) ----------------
-TotEng   =     -3389.6775 KinEng   =       638.3948 Temp     =       294.7269 
-PotEng   =     -4028.0723 E_bond   =         0.9073 E_angle  =         4.4354 
-E_dihed  =         1.0048 E_impro  =         0.0000 E_vdwl   =       773.6489 
-E_coul   =     14702.7564 E_long   =    -19510.8253 Press    =      -401.3632 
-Volume   =     11036.7306 
-SHAKE stats (type/ave/delta) on step 1860000
-  2 1.09004 1.58933e-06
-  4 0.945037 0
-  5 1.00004 6.02242e-06
-  6 109.47 0.000661737
----------------- Step  1860000 ----- CPU =   6136.4990 (sec) ----------------
-TotEng   =     -3326.7596 KinEng   =       684.0751 Temp     =       315.8161 
-PotEng   =     -4010.8347 E_bond   =         1.5424 E_angle  =         1.9571 
-E_dihed  =         1.4206 E_impro  =         0.0000 E_vdwl   =       716.9011 
-E_coul   =     14779.3941 E_long   =    -19512.0500 Press    =      -880.8201 
-Volume   =     10904.3854 
-SHAKE stats (type/ave/delta) on step 1865000
-  2 1.08999 1.42924e-06
-  4 0.944994 0
-  5 0.999995 4.75534e-06
-  6 109.47 0.000445128
----------------- Step  1865000 ----- CPU =   6153.2434 (sec) ----------------
-TotEng   =     -3330.2333 KinEng   =       646.4032 Temp     =       298.4241 
-PotEng   =     -3976.6365 E_bond   =         1.0941 E_angle  =         4.0137 
-E_dihed  =         0.9160 E_impro  =         0.0000 E_vdwl   =       806.0393 
-E_coul   =     14723.6556 E_long   =    -19512.3552 Press    =      1187.2926 
-Volume   =     10732.5845 
-SHAKE stats (type/ave/delta) on step 1870000
-  2 1.09007 1.77836e-06
-  4 0.945065 0
-  5 1.00007 7.33082e-06
-  6 109.47 0.000602247
----------------- Step  1870000 ----- CPU =   6169.6787 (sec) ----------------
-TotEng   =     -3333.6995 KinEng   =       638.0045 Temp     =       294.5467 
-PotEng   =     -3971.7039 E_bond   =         0.4605 E_angle  =         2.3505 
-E_dihed  =         0.3200 E_impro  =         0.0000 E_vdwl   =       810.5625 
-E_coul   =     14722.5830 E_long   =    -19507.9805 Press    =      1108.5871 
-Volume   =     10947.1695 
-SHAKE stats (type/ave/delta) on step 1875000
-  2 1.08992 5.12634e-07
-  4 0.944933 0
-  5 0.99993 4.14764e-06
-  6 109.47 0.000363176
----------------- Step  1875000 ----- CPU =   6186.1790 (sec) ----------------
-TotEng   =     -3413.0209 KinEng   =       623.0621 Temp     =       287.6483 
-PotEng   =     -4036.0830 E_bond   =         0.4842 E_angle  =         2.7504 
-E_dihed  =         0.5622 E_impro  =         0.0000 E_vdwl   =       800.9328 
-E_coul   =     14670.2781 E_long   =    -19511.0908 Press    =       251.5897 
-Volume   =     11076.2156 
-SHAKE stats (type/ave/delta) on step 1880000
-  2 1.08986 4.19538e-07
-  4 0.944876 0
-  5 0.99987 4.75864e-06
-  6 109.47 0.000545248
----------------- Step  1880000 ----- CPU =   6201.8256 (sec) ----------------
-TotEng   =     -3342.6503 KinEng   =       657.0358 Temp     =       303.3329 
-PotEng   =     -3999.6862 E_bond   =         0.2127 E_angle  =         2.4129 
-E_dihed  =         0.2307 E_impro  =         0.0000 E_vdwl   =       758.3671 
-E_coul   =     14751.6229 E_long   =    -19512.5324 Press    =      -203.4720 
-Volume   =     11029.0598 
-SHAKE stats (type/ave/delta) on step 1885000
-  2 1.09011 3.55543e-08
-  4 0.945092 0
-  5 1.0001 3.42239e-06
-  6 109.47 0.000346806
----------------- Step  1885000 ----- CPU =   6217.9910 (sec) ----------------
-TotEng   =     -3345.8401 KinEng   =       653.7697 Temp     =       301.8250 
-PotEng   =     -3999.6098 E_bond   =         0.9297 E_angle  =         4.2092 
-E_dihed  =         0.2509 E_impro  =         0.0000 E_vdwl   =       750.4711 
-E_coul   =     14756.7356 E_long   =    -19512.2064 Press    =      -157.6544 
-Volume   =     10894.8150 
-SHAKE stats (type/ave/delta) on step 1890000
-  2 1.09 2.95717e-07
-  4 0.945002 0
-  5 1 4.66319e-06
-  6 109.47 0.000412476
----------------- Step  1890000 ----- CPU =   6233.4165 (sec) ----------------
-TotEng   =     -3268.0542 KinEng   =       681.0696 Temp     =       314.4285 
-PotEng   =     -3949.1238 E_bond   =         0.8175 E_angle  =         2.9030 
-E_dihed  =         1.2326 E_impro  =         0.0000 E_vdwl   =       726.3924 
-E_coul   =     14831.3204 E_long   =    -19511.7897 Press    =      -663.9049 
-Volume   =     11061.6548 
-SHAKE stats (type/ave/delta) on step 1895000
-  2 1.08995 8.0852e-07
-  4 0.94496 0
-  5 0.999958 6.48099e-06
-  6 109.47 0.000541785
----------------- Step  1895000 ----- CPU =   6248.8725 (sec) ----------------
-TotEng   =     -3367.4580 KinEng   =       663.3756 Temp     =       306.2598 
-PotEng   =     -4030.8336 E_bond   =         0.0406 E_angle  =         2.0757 
-E_dihed  =         0.1996 E_impro  =         0.0000 E_vdwl   =       714.3061 
-E_coul   =     14764.0315 E_long   =    -19511.4871 Press    =     -1083.3810 
-Volume   =     10834.7001 
-SHAKE stats (type/ave/delta) on step 1900000
-  2 1.09008 2.05204e-06
-  4 0.945065 0
-  5 1.00007 7.57725e-06
-  6 109.47 0.000946941
----------------- Step  1900000 ----- CPU =   6264.0268 (sec) ----------------
-TotEng   =     -3390.3579 KinEng   =       612.4367 Temp     =       282.7429 
-PotEng   =     -4002.7946 E_bond   =         2.1644 E_angle  =         1.9514 
-E_dihed  =         0.8372 E_impro  =         0.0000 E_vdwl   =       775.9001 
-E_coul   =     14729.5018 E_long   =    -19513.1494 Press    =       -63.5644 
-Volume   =     10945.8378 
-SHAKE stats (type/ave/delta) on step 1905000
-  2 1.09004 9.4131e-07
-  4 0.94503 0
-  5 1.00003 4.21267e-06
-  6 109.47 0.00045403
----------------- Step  1905000 ----- CPU =   6280.3524 (sec) ----------------
-TotEng   =     -3369.6338 KinEng   =       646.6652 Temp     =       298.5451 
-PotEng   =     -4016.2990 E_bond   =         0.3056 E_angle  =         1.0813 
-E_dihed  =         0.6573 E_impro  =         0.0000 E_vdwl   =       772.8842 
-E_coul   =     14721.7761 E_long   =    -19513.0035 Press    =       151.7364 
-Volume   =     10835.2641 
-SHAKE stats (type/ave/delta) on step 1910000
-  2 1.09005 1.00007e-06
-  4 0.945041 0
-  5 1.00004 4.58951e-06
-  6 109.47 0.00053268
----------------- Step  1910000 ----- CPU =   6296.6717 (sec) ----------------
-TotEng   =     -3390.2411 KinEng   =       649.8936 Temp     =       300.0355 
-PotEng   =     -4040.1347 E_bond   =         0.9579 E_angle  =         3.7232 
-E_dihed  =         0.3167 E_impro  =         0.0000 E_vdwl   =       728.8780 
-E_coul   =     14737.0575 E_long   =    -19511.0679 Press    =     -1359.1274 
-Volume   =     11103.6002 
-SHAKE stats (type/ave/delta) on step 1915000
-  2 1.08986 8.94922e-07
-  4 0.944878 0
-  5 0.999873 4.67114e-06
-  6 109.47 0.000420519
----------------- Step  1915000 ----- CPU =   6313.1060 (sec) ----------------
-TotEng   =     -3318.3936 KinEng   =       641.4667 Temp     =       296.1451 
-PotEng   =     -3959.8604 E_bond   =         0.3880 E_angle  =         1.9104 
-E_dihed  =         1.0954 E_impro  =         0.0000 E_vdwl   =       793.4530 
-E_coul   =     14754.3119 E_long   =    -19511.0191 Press    =       957.1988 
-Volume   =     10855.7052 
-SHAKE stats (type/ave/delta) on step 1920000
-  2 1.09002 2.36816e-06
-  4 0.945017 0
-  5 1.00002 9.87474e-06
-  6 109.47 0.000830717
----------------- Step  1920000 ----- CPU =   6329.7178 (sec) ----------------
-TotEng   =     -3340.3835 KinEng   =       639.6087 Temp     =       295.2874 
-PotEng   =     -3979.9923 E_bond   =         0.5550 E_angle  =         4.1923 
-E_dihed  =         0.1355 E_impro  =         0.0000 E_vdwl   =       825.4439 
-E_coul   =     14703.7240 E_long   =    -19514.0429 Press    =      1306.9406 
-Volume   =     11083.0536 
-SHAKE stats (type/ave/delta) on step 1925000
-  2 1.08996 2.84609e-06
-  4 0.944967 0
-  5 0.999966 1.5484e-05
-  6 109.47 0.00168325
----------------- Step  1925000 ----- CPU =   6346.6501 (sec) ----------------
-TotEng   =     -3408.3755 KinEng   =       605.9272 Temp     =       279.7377 
-PotEng   =     -4014.3027 E_bond   =         0.2723 E_angle  =         1.5951 
-E_dihed  =         0.1231 E_impro  =         0.0000 E_vdwl   =       780.1005 
-E_coul   =     14716.4330 E_long   =    -19512.8268 Press    =      -191.3898 
-Volume   =     11027.1794 
-SHAKE stats (type/ave/delta) on step 1930000
-  2 1.09 1.93513e-07
-  4 0.944996 0
-  5 0.999997 4.737e-06
-  6 109.47 0.000332225
----------------- Step  1930000 ----- CPU =   6363.3032 (sec) ----------------
-TotEng   =     -3419.7283 KinEng   =       638.6684 Temp     =       294.8532 
-PotEng   =     -4058.3967 E_bond   =         0.0563 E_angle  =         4.1818 
-E_dihed  =         0.3166 E_impro  =         0.0000 E_vdwl   =       762.9103 
-E_coul   =     14688.2645 E_long   =    -19514.1261 Press    =      -764.3229 
-Volume   =     10983.5402 
-SHAKE stats (type/ave/delta) on step 1935000
-  2 1.08996 5.27161e-07
-  4 0.944962 0
-  5 0.999961 5.62967e-06
-  6 109.47 0.000447952
----------------- Step  1935000 ----- CPU =   6380.1047 (sec) ----------------
-TotEng   =     -3337.8367 KinEng   =       649.3621 Temp     =       299.7902 
-PotEng   =     -3987.1988 E_bond   =         0.2550 E_angle  =         4.3441 
-E_dihed  =         0.7617 E_impro  =         0.0000 E_vdwl   =       770.5168 
-E_coul   =     14749.4709 E_long   =    -19512.5473 Press    =      -211.7633 
-Volume   =     11188.0503 
-SHAKE stats (type/ave/delta) on step 1940000
-  2 1.08997 2.01781e-07
-  4 0.944977 0
-  5 0.999977 5.27798e-06
-  6 109.47 0.00058318
----------------- Step  1940000 ----- CPU =   6396.7932 (sec) ----------------
-TotEng   =     -3378.7966 KinEng   =       636.2137 Temp     =       293.7199 
-PotEng   =     -4015.0102 E_bond   =         0.1592 E_angle  =         4.9828 
-E_dihed  =         0.4262 E_impro  =         0.0000 E_vdwl   =       788.4836 
-E_coul   =     14702.8648 E_long   =    -19511.9268 Press    =       -19.0946 
-Volume   =     11077.8809 
-SHAKE stats (type/ave/delta) on step 1945000
-  2 1.09002 1.4701e-06
-  4 0.945013 0
-  5 1.00001 8.886e-06
-  6 109.47 0.00111802
----------------- Step  1945000 ----- CPU =   6413.7938 (sec) ----------------
-TotEng   =     -3420.2031 KinEng   =       654.1661 Temp     =       302.0080 
-PotEng   =     -4074.3692 E_bond   =         0.4580 E_angle  =         2.9935 
-E_dihed  =         0.9754 E_impro  =         0.0000 E_vdwl   =       762.7256 
-E_coul   =     14669.1270 E_long   =    -19510.6487 Press    =      -469.8140 
-Volume   =     10814.9971 
-SHAKE stats (type/ave/delta) on step 1950000
-  2 1.09014 7.30325e-07
-  4 0.945123 0
-  5 1.00013 6.33701e-06
-  6 109.47 0.000612406
----------------- Step  1950000 ----- CPU =   6430.9659 (sec) ----------------
-TotEng   =     -3376.7629 KinEng   =       609.0875 Temp     =       281.1966 
-PotEng   =     -3985.8504 E_bond   =         0.1761 E_angle  =         3.7016 
-E_dihed  =         1.3416 E_impro  =         0.0000 E_vdwl   =       770.6387 
-E_coul   =     14749.8028 E_long   =    -19511.5112 Press    =       278.8013 
-Volume   =     10968.6569 
-SHAKE stats (type/ave/delta) on step 1955000
-  2 1.08998 1.48468e-07
-  4 0.94498 0
-  5 0.99998 3.73217e-06
-  6 109.47 0.000480051
----------------- Step  1955000 ----- CPU =   6448.3114 (sec) ----------------
-TotEng   =     -3321.0039 KinEng   =       633.0808 Temp     =       292.2736 
-PotEng   =     -3954.0847 E_bond   =         3.6844 E_angle  =         3.4744 
-E_dihed  =         1.1021 E_impro  =         0.0000 E_vdwl   =       777.4326 
-E_coul   =     14772.2736 E_long   =    -19512.0517 Press    =       693.4869 
-Volume   =     10789.0521 
-SHAKE stats (type/ave/delta) on step 1960000
-  2 1.0901 4.99726e-07
-  4 0.945085 0
-  5 1.00009 5.57919e-06
-  6 109.47 0.000495648
----------------- Step  1960000 ----- CPU =   6465.8916 (sec) ----------------
-TotEng   =     -3318.7492 KinEng   =       662.6386 Temp     =       305.9195 
-PotEng   =     -3981.3878 E_bond   =         1.2305 E_angle  =         3.5560 
-E_dihed  =         0.2364 E_impro  =         0.0000 E_vdwl   =       724.0190 
-E_coul   =     14802.3309 E_long   =    -19512.7606 Press    =      -404.7056 
-Volume   =     10701.8092 
-SHAKE stats (type/ave/delta) on step 1965000
-  2 1.08997 3.07324e-06
-  4 0.944976 0
-  5 0.999978 1.3546e-05
-  6 109.47 0.00129362
----------------- Step  1965000 ----- CPU =   6483.1345 (sec) ----------------
-TotEng   =     -3413.0454 KinEng   =       616.8794 Temp     =       284.7939 
-PotEng   =     -4029.9248 E_bond   =         0.2306 E_angle  =         3.9826 
-E_dihed  =         0.2964 E_impro  =         0.0000 E_vdwl   =       747.9056 
-E_coul   =     14730.9453 E_long   =    -19513.2853 Press    =      -408.2787 
-Volume   =     10741.5262 
-SHAKE stats (type/ave/delta) on step 1970000
-  2 1.08989 2.30901e-07
-  4 0.944902 0
-  5 0.999897 3.26377e-06
-  6 109.47 0.00036734
----------------- Step  1970000 ----- CPU =   6499.5811 (sec) ----------------
-TotEng   =     -3368.4365 KinEng   =       638.4154 Temp     =       294.7364 
-PotEng   =     -4006.8519 E_bond   =         0.0384 E_angle  =         1.6043 
-E_dihed  =         0.8572 E_impro  =         0.0000 E_vdwl   =       798.4551 
-E_coul   =     14704.3980 E_long   =    -19512.2049 Press    =       555.7354 
-Volume   =     10869.4128 
-SHAKE stats (type/ave/delta) on step 1975000
-  2 1.0899 1.46704e-07
-  4 0.944911 0
-  5 0.999906 4.98048e-06
-  6 109.47 0.000416649
----------------- Step  1975000 ----- CPU =   6516.0451 (sec) ----------------
-TotEng   =     -3304.9518 KinEng   =       656.5985 Temp     =       303.1310 
-PotEng   =     -3961.5503 E_bond   =         0.0219 E_angle  =         4.6168 
-E_dihed  =         0.9068 E_impro  =         0.0000 E_vdwl   =       769.1442 
-E_coul   =     14776.4159 E_long   =    -19512.6558 Press    =       588.3129 
-Volume   =     10732.9053 
-SHAKE stats (type/ave/delta) on step 1980000
-  2 1.0899 1.6323e-06
-  4 0.944913 0
-  5 0.999909 1.17229e-05
-  6 109.47 0.000787998
----------------- Step  1980000 ----- CPU =   6532.6919 (sec) ----------------
-TotEng   =     -3368.3145 KinEng   =       604.7414 Temp     =       279.1902 
-PotEng   =     -3973.0559 E_bond   =         2.6222 E_angle  =         2.8302 
-E_dihed  =         1.4423 E_impro  =         0.0000 E_vdwl   =       703.2093 
-E_coul   =     14828.5242 E_long   =    -19511.6841 Press    =     -1196.1222 
-Volume   =     11064.7050 
-SHAKE stats (type/ave/delta) on step 1985000
-  2 1.08988 1.93539e-06
-  4 0.944893 0
-  5 0.999887 6.01261e-06
-  6 109.47 0.000631023
----------------- Step  1985000 ----- CPU =   6549.2017 (sec) ----------------
-TotEng   =     -3310.9103 KinEng   =       678.9499 Temp     =       313.4499 
-PotEng   =     -3989.8603 E_bond   =         0.7019 E_angle  =         2.8634 
-E_dihed  =         0.5568 E_impro  =         0.0000 E_vdwl   =       781.9117 
-E_coul   =     14736.3696 E_long   =    -19512.2637 Press    =        31.9553 
-Volume   =     11046.6706 
-SHAKE stats (type/ave/delta) on step 1990000
-  2 1.09002 1.09982e-07
-  4 0.945018 0
-  5 1.00002 4.45731e-06
-  6 109.47 0.000349509
----------------- Step  1990000 ----- CPU =   6565.9362 (sec) ----------------
-TotEng   =     -3356.8097 KinEng   =       638.5644 Temp     =       294.8052 
-PotEng   =     -3995.3741 E_bond   =         0.0890 E_angle  =         1.6410 
-E_dihed  =         0.1482 E_impro  =         0.0000 E_vdwl   =       733.2787 
-E_coul   =     14780.9666 E_long   =    -19511.4976 Press    =      -737.9108 
-Volume   =     10945.8784 
-SHAKE stats (type/ave/delta) on step 1995000
-  2 1.08979 2.83458e-07
-  4 0.944817 0
-  5 0.999807 4.15407e-06
-  6 109.47 0.000372194
----------------- Step  1995000 ----- CPU =   6582.7736 (sec) ----------------
-TotEng   =     -3375.8344 KinEng   =       624.3968 Temp     =       288.2645 
-PotEng   =     -4000.2312 E_bond   =         0.1706 E_angle  =         2.2810 
-E_dihed  =         1.0771 E_impro  =         0.0000 E_vdwl   =       801.2163 
-E_coul   =     14707.1073 E_long   =    -19512.0836 Press    =       528.0814 
-Volume   =     10936.5990 
-SHAKE stats (type/ave/delta) on step 2000000
-  2 1.0899 1.61811e-06
-  4 0.944917 0
-  5 0.999913 8.89618e-06
-  6 109.47 0.000664296
----------------- Step  2000000 ----- CPU =   6599.2434 (sec) ----------------
-TotEng   =     -3303.5021 KinEng   =       668.3174 Temp     =       308.5412 
-PotEng   =     -3971.8194 E_bond   =         0.5456 E_angle  =         4.1823 
-E_dihed  =         1.4825 E_impro  =         0.0000 E_vdwl   =       754.2972 
-E_coul   =     14778.8344 E_long   =    -19511.1616 Press    =      -820.8377 
-Volume   =     11375.2720 
-SHAKE stats (type/ave/delta) on step 2005000
-  2 1.08992 9.13089e-07
-  4 0.944932 0
-  5 0.999929 1.08304e-05
-  6 109.47 0.000740484
----------------- Step  2005000 ----- CPU =   6614.7189 (sec) ----------------
-TotEng   =     -3326.6445 KinEng   =       656.8381 Temp     =       303.2416 
-PotEng   =     -3983.4826 E_bond   =         0.1414 E_angle  =         7.0850 
-E_dihed  =         1.5248 E_impro  =         0.0000 E_vdwl   =       763.1925 
-E_coul   =     14754.7345 E_long   =    -19510.1608 Press    =       -74.5278 
-Volume   =     11065.9162 
-SHAKE stats (type/ave/delta) on step 2010000
-  2 1.08993 5.86183e-08
-  4 0.944939 0
-  5 0.999937 4.48647e-06
-  6 109.47 0.000360749
----------------- Step  2010000 ----- CPU =   6630.4206 (sec) ----------------
-TotEng   =     -3317.2882 KinEng   =       689.1978 Temp     =       318.1811 
-PotEng   =     -4006.4860 E_bond   =         0.7918 E_angle  =         4.0042 
-E_dihed  =         0.9402 E_impro  =         0.0000 E_vdwl   =       781.8497 
-E_coul   =     14718.2492 E_long   =    -19512.3211 Press    =         3.9850 
-Volume   =     11125.7271 
-SHAKE stats (type/ave/delta) on step 2015000
-  2 1.08992 7.27297e-07
-  4 0.94493 0
-  5 0.999927 5.95361e-06
-  6 109.47 0.000533561
----------------- Step  2015000 ----- CPU =   6645.8649 (sec) ----------------
-TotEng   =     -3353.7431 KinEng   =       668.7161 Temp     =       308.7253 
-PotEng   =     -4022.4592 E_bond   =         0.8560 E_angle  =         2.0724 
-E_dihed  =         1.0321 E_impro  =         0.0000 E_vdwl   =       804.8374 
-E_coul   =     14682.0229 E_long   =    -19513.2799 Press    =       571.1476 
-Volume   =     11038.2912 
-SHAKE stats (type/ave/delta) on step 2020000
-  2 1.09004 6.41371e-06
-  4 0.945034 0
-  5 1.00004 1.65963e-05
-  6 109.47 0.00164011
----------------- Step  2020000 ----- CPU =   6661.2298 (sec) ----------------
-TotEng   =     -3358.4293 KinEng   =       672.3815 Temp     =       310.4175 
-PotEng   =     -4030.8108 E_bond   =         1.0203 E_angle  =         3.9201 
-E_dihed  =         1.3722 E_impro  =         0.0000 E_vdwl   =       708.6454 
-E_coul   =     14765.2414 E_long   =    -19511.0102 Press    =     -1352.4597 
-Volume   =     10894.4237 
-SHAKE stats (type/ave/delta) on step 2025000
-  2 1.09004 9.50027e-07
-  4 0.945033 0
-  5 1.00004 6.78281e-06
-  6 109.47 0.000618777
----------------- Step  2025000 ----- CPU =   6676.4840 (sec) ----------------
-TotEng   =     -3312.4007 KinEng   =       669.8683 Temp     =       309.2572 
-PotEng   =     -3982.2690 E_bond   =         0.3038 E_angle  =         3.8928 
-E_dihed  =         0.1310 E_impro  =         0.0000 E_vdwl   =       786.7376 
-E_coul   =     14737.3028 E_long   =    -19510.6370 Press    =       620.8818 
-Volume   =     10797.5887 
-SHAKE stats (type/ave/delta) on step 2030000
-  2 1.09004 1.8774e-06
-  4 0.945038 0
-  5 1.00004 6.76473e-06
-  6 109.47 0.000696526
----------------- Step  2030000 ----- CPU =   6692.8729 (sec) ----------------
-TotEng   =     -3255.7256 KinEng   =       635.9091 Temp     =       293.5793 
-PotEng   =     -3891.6347 E_bond   =         1.5297 E_angle  =         5.1364 
-E_dihed  =         0.1895 E_impro  =         0.0000 E_vdwl   =       680.8214 
-E_coul   =     14931.3981 E_long   =    -19510.7098 Press    =      -775.2504 
-Volume   =     10861.2314 
-SHAKE stats (type/ave/delta) on step 2035000
-  2 1.09 1.65261e-06
-  4 0.944999 0
-  5 1 8.86545e-06
-  6 109.47 0.000652926
----------------- Step  2035000 ----- CPU =   6709.3956 (sec) ----------------
-TotEng   =     -3311.3788 KinEng   =       669.0827 Temp     =       308.8946 
-PotEng   =     -3980.4615 E_bond   =         0.4687 E_angle  =         5.7520 
-E_dihed  =         0.3396 E_impro  =         0.0000 E_vdwl   =       795.6444 
-E_coul   =     14727.6557 E_long   =    -19510.3219 Press    =       500.6096 
-Volume   =     11161.8085 
-SHAKE stats (type/ave/delta) on step 2040000
-  2 1.08989 2.26101e-06
-  4 0.944903 0
-  5 0.999898 6.68504e-06
-  6 109.47 0.000521516
----------------- Step  2040000 ----- CPU =   6725.9079 (sec) ----------------
-TotEng   =     -3315.8916 KinEng   =       630.2413 Temp     =       290.9627 
-PotEng   =     -3946.1328 E_bond   =         1.0757 E_angle  =         5.1655 
-E_dihed  =         0.5871 E_impro  =         0.0000 E_vdwl   =       729.4047 
-E_coul   =     14828.2100 E_long   =    -19510.5758 Press    =      -723.2509 
-Volume   =     11204.1665 
-SHAKE stats (type/ave/delta) on step 2045000
-  2 1.09007 9.38291e-07
-  4 0.945065 0
-  5 1.00007 8.60052e-06
-  6 109.47 0.000774308
----------------- Step  2045000 ----- CPU =   6742.3711 (sec) ----------------
-TotEng   =     -3360.3237 KinEng   =       627.8304 Temp     =       289.8497 
-PotEng   =     -3988.1542 E_bond   =         0.0749 E_angle  =         4.9626 
-E_dihed  =         0.1600 E_impro  =         0.0000 E_vdwl   =       761.5831 
-E_coul   =     14756.8552 E_long   =    -19511.7900 Press    =      -155.2502 
-Volume   =     10925.7957 
-SHAKE stats (type/ave/delta) on step 2050000
-  2 1.08999 8.0654e-07
-  4 0.944994 0
-  5 0.999994 9.19963e-06
-  6 109.47 0.000746602
----------------- Step  2050000 ----- CPU =   6758.7668 (sec) ----------------
-TotEng   =     -3331.0365 KinEng   =       671.2489 Temp     =       309.8946 
-PotEng   =     -4002.2853 E_bond   =         2.1205 E_angle  =         3.9064 
-E_dihed  =         0.7248 E_impro  =         0.0000 E_vdwl   =       734.0738 
-E_coul   =     14768.3019 E_long   =    -19511.4127 Press    =      -200.4542 
-Volume   =     10715.9227 
-SHAKE stats (type/ave/delta) on step 2055000
-  2 1.09008 1.14923e-06
-  4 0.945068 0
-  5 1.00007 7.45819e-06
-  6 109.47 0.000558633
----------------- Step  2055000 ----- CPU =   6774.9611 (sec) ----------------
-TotEng   =     -3375.6013 KinEng   =       645.0161 Temp     =       297.7838 
-PotEng   =     -4020.6174 E_bond   =         0.0787 E_angle  =         3.1411 
-E_dihed  =         0.4679 E_impro  =         0.0000 E_vdwl   =       760.1986 
-E_coul   =     14726.2592 E_long   =    -19510.7629 Press    =      -249.1597 
-Volume   =     10930.9517 
-SHAKE stats (type/ave/delta) on step 2060000
-  2 1.09 1.64818e-06
-  4 0.945003 0
-  5 1 8.6375e-06
-  6 109.47 0.000762168
----------------- Step  2060000 ----- CPU =   6790.9493 (sec) ----------------
-TotEng   =     -3389.3605 KinEng   =       646.7117 Temp     =       298.5666 
-PotEng   =     -4036.0722 E_bond   =         0.7687 E_angle  =         5.6309 
-E_dihed  =         1.3766 E_impro  =         0.0000 E_vdwl   =       788.6075 
-E_coul   =     14681.8646 E_long   =    -19514.3205 Press    =      -247.9644 
-Volume   =     11107.7181 
-SHAKE stats (type/ave/delta) on step 2065000
-  2 1.09 1.0024e-06
-  4 0.945002 0
-  5 1 5.37811e-06
-  6 109.47 0.000411224
----------------- Step  2065000 ----- CPU =   6807.4384 (sec) ----------------
-TotEng   =     -3325.4620 KinEng   =       660.5502 Temp     =       304.9554 
-PotEng   =     -3986.0123 E_bond   =         0.5517 E_angle  =         3.5530 
-E_dihed  =         0.2012 E_impro  =         0.0000 E_vdwl   =       749.4812 
-E_coul   =     14773.0569 E_long   =    -19512.8562 Press    =      -481.8974 
-Volume   =     11033.3030 
-SHAKE stats (type/ave/delta) on step 2070000
-  2 1.08995 2.021e-06
-  4 0.94496 0
-  5 0.999959 1.02328e-05
-  6 109.47 0.000933059
----------------- Step  2070000 ----- CPU =   6823.9080 (sec) ----------------
-TotEng   =     -3355.0552 KinEng   =       634.2660 Temp     =       292.8208 
-PotEng   =     -3989.3212 E_bond   =         0.6592 E_angle  =         4.5766 
-E_dihed  =         1.7735 E_impro  =         0.0000 E_vdwl   =       798.1230 
-E_coul   =     14717.6843 E_long   =    -19512.1379 Press    =       884.5812 
-Volume   =     10771.0432 
-SHAKE stats (type/ave/delta) on step 2075000
-  2 1.09005 4.2869e-07
-  4 0.945043 0
-  5 1.00005 4.53533e-06
-  6 109.47 0.000468027
----------------- Step  2075000 ----- CPU =   6840.4418 (sec) ----------------
-TotEng   =     -3340.9245 KinEng   =       638.7180 Temp     =       294.8761 
-PotEng   =     -3979.6425 E_bond   =         1.3299 E_angle  =         4.3148 
-E_dihed  =         0.5129 E_impro  =         0.0000 E_vdwl   =       700.5735 
-E_coul   =     14826.5806 E_long   =    -19512.9541 Press    =     -1864.5155 
-Volume   =     11216.3182 
-SHAKE stats (type/ave/delta) on step 2080000
-  2 1.08989 1.88189e-06
-  4 0.944902 0
-  5 0.999898 5.95718e-06
-  6 109.47 0.000781305
----------------- Step  2080000 ----- CPU =   6856.9546 (sec) ----------------
-TotEng   =     -3374.2918 KinEng   =       665.8435 Temp     =       307.3991 
-PotEng   =     -4040.1354 E_bond   =         1.0422 E_angle  =         2.3561 
-E_dihed  =         0.9032 E_impro  =         0.0000 E_vdwl   =       739.6634 
-E_coul   =     14724.8651 E_long   =    -19508.9654 Press    =      -779.3082 
-Volume   =     10893.5306 
-SHAKE stats (type/ave/delta) on step 2085000
-  2 1.09003 1.55592e-06
-  4 0.945023 0
-  5 1.00003 6.26506e-06
-  6 109.47 0.000701372
----------------- Step  2085000 ----- CPU =   6873.4929 (sec) ----------------
-TotEng   =     -3327.5714 KinEng   =       664.3295 Temp     =       306.7002 
-PotEng   =     -3991.9009 E_bond   =         1.9135 E_angle  =         5.4831 
-E_dihed  =         1.2872 E_impro  =         0.0000 E_vdwl   =       754.3941 
-E_coul   =     14753.8134 E_long   =    -19508.7922 Press    =       -24.7718 
-Volume   =     10903.5013 
-SHAKE stats (type/ave/delta) on step 2090000
-  2 1.08997 5.22296e-07
-  4 0.944975 0
-  5 0.999974 5.85966e-06
-  6 109.47 0.000460519
----------------- Step  2090000 ----- CPU =   6889.9807 (sec) ----------------
-TotEng   =     -3331.4355 KinEng   =       659.1870 Temp     =       304.3260 
-PotEng   =     -3990.6224 E_bond   =         0.8227 E_angle  =         4.8331 
-E_dihed  =         1.3431 E_impro  =         0.0000 E_vdwl   =       751.2158 
-E_coul   =     14765.4645 E_long   =    -19514.3017 Press    =      -392.1298 
-Volume   =     11095.9079 
-SHAKE stats (type/ave/delta) on step 2095000
-  2 1.08993 7.55031e-07
-  4 0.944938 0
-  5 0.999935 6.03406e-06
-  6 109.47 0.000435085
----------------- Step  2095000 ----- CPU =   6906.4878 (sec) ----------------
-TotEng   =     -3382.8787 KinEng   =       641.2443 Temp     =       296.0424 
-PotEng   =     -4024.1230 E_bond   =         0.4222 E_angle  =         7.2412 
-E_dihed  =         0.4037 E_impro  =         0.0000 E_vdwl   =       846.6877 
-E_coul   =     14631.6852 E_long   =    -19510.5630 Press    =      1069.6973 
-Volume   =     11102.3350 
-SHAKE stats (type/ave/delta) on step 2100000
-  2 1.09003 9.18338e-07
-  4 0.945025 0
-  5 1.00003 3.98848e-06
-  6 109.47 0.000427326
----------------- Step  2100000 ----- CPU =   6923.0933 (sec) ----------------
-TotEng   =     -3319.8232 KinEng   =       636.5571 Temp     =       293.8785 
-PotEng   =     -3956.3804 E_bond   =         1.2098 E_angle  =         4.8052 
-E_dihed  =         0.4435 E_impro  =         0.0000 E_vdwl   =       758.2532 
-E_coul   =     14792.8240 E_long   =    -19513.9160 Press    =      -266.5782 
-Volume   =     11058.9951 
-SHAKE stats (type/ave/delta) on step 2105000
-  2 1.08996 1.11745e-06
-  4 0.944965 0
-  5 0.999964 5.20504e-06
-  6 109.47 0.000543108
----------------- Step  2105000 ----- CPU =   6939.7697 (sec) ----------------
-TotEng   =     -3249.0017 KinEng   =       662.8215 Temp     =       306.0040 
-PotEng   =     -3911.8233 E_bond   =         0.2952 E_angle  =         3.9603 
-E_dihed  =         0.1986 E_impro  =         0.0000 E_vdwl   =       734.5168 
-E_coul   =     14858.9324 E_long   =    -19509.7265 Press    =      -262.8250 
-Volume   =     11138.4182 
-SHAKE stats (type/ave/delta) on step 2110000
-  2 1.09006 3.69276e-06
-  4 0.945055 0
-  5 1.00006 9.45829e-06
-  6 109.47 0.000951951
----------------- Step  2110000 ----- CPU =   6956.7510 (sec) ----------------
-TotEng   =     -3427.7392 KinEng   =       652.7335 Temp     =       301.3466 
-PotEng   =     -4080.4727 E_bond   =         0.0024 E_angle  =         5.3476 
-E_dihed  =         0.4044 E_impro  =         0.0000 E_vdwl   =       758.2092 
-E_coul   =     14668.0999 E_long   =    -19512.5361 Press    =      -758.5565 
-Volume   =     10921.3522 
-SHAKE stats (type/ave/delta) on step 2115000
-  2 1.09 1.06979e-06
-  4 0.945 0
-  5 1 6.50905e-06
-  6 109.47 0.000544789
----------------- Step  2115000 ----- CPU =   6973.6956 (sec) ----------------
-TotEng   =     -3347.5213 KinEng   =       660.9306 Temp     =       305.1310 
-PotEng   =     -4008.4519 E_bond   =         1.0689 E_angle  =         4.2128 
-E_dihed  =         0.3574 E_impro  =         0.0000 E_vdwl   =       760.9394 
-E_coul   =     14736.2373 E_long   =    -19511.2678 Press    =      -543.1429 
-Volume   =     11145.1508 
-SHAKE stats (type/ave/delta) on step 2120000
-  2 1.09001 2.47325e-06
-  4 0.94501 0
-  5 1.00001 7.04276e-06
-  6 109.47 0.000519549
----------------- Step  2120000 ----- CPU =   6990.6180 (sec) ----------------
-TotEng   =     -3381.1367 KinEng   =       616.0473 Temp     =       284.4098 
-PotEng   =     -3997.1840 E_bond   =         0.0871 E_angle  =         4.1665 
-E_dihed  =         0.4973 E_impro  =         0.0000 E_vdwl   =       757.6911 
-E_coul   =     14749.5324 E_long   =    -19509.1584 Press    =      -447.6729 
-Volume   =     11039.1997 
-SHAKE stats (type/ave/delta) on step 2125000
-  2 1.08996 2.34101e-07
-  4 0.944966 0
-  5 0.999965 3.39569e-06
-  6 109.47 0.000352313
----------------- Step  2125000 ----- CPU =   7007.5831 (sec) ----------------
-TotEng   =     -3345.8077 KinEng   =       650.5348 Temp     =       300.3316 
-PotEng   =     -3996.3425 E_bond   =         0.0013 E_angle  =         6.7886 
-E_dihed  =         1.1543 E_impro  =         0.0000 E_vdwl   =       702.1009 
-E_coul   =     14804.9102 E_long   =    -19511.2978 Press    =     -1146.9373 
-Volume   =     10949.3248 
-SHAKE stats (type/ave/delta) on step 2130000
-  2 1.09012 2.34405e-06
-  4 0.945104 0
-  5 1.00011 5.93524e-06
-  6 109.47 0.000418236
----------------- Step  2130000 ----- CPU =   7023.3132 (sec) ----------------
-TotEng   =     -3372.6054 KinEng   =       641.6594 Temp     =       296.2341 
-PotEng   =     -4014.2648 E_bond   =         0.2719 E_angle  =         4.4212 
-E_dihed  =         0.3250 E_impro  =         0.0000 E_vdwl   =       760.5570 
-E_coul   =     14730.6093 E_long   =    -19510.4492 Press    =      -316.1642 
-Volume   =     11065.6750 
-SHAKE stats (type/ave/delta) on step 2135000
-  2 1.08998 2.19288e-06
-  4 0.944983 0
-  5 0.999982 5.94064e-06
-  6 109.47 0.000577224
----------------- Step  2135000 ----- CPU =   7038.9533 (sec) ----------------
-TotEng   =     -3317.2920 KinEng   =       647.7524 Temp     =       299.0470 
-PotEng   =     -3965.0444 E_bond   =         0.2683 E_angle  =         7.6485 
-E_dihed  =         0.1332 E_impro  =         0.0000 E_vdwl   =       749.8749 
-E_coul   =     14788.3290 E_long   =    -19511.2983 Press    =      -391.0497 
-Volume   =     11104.0579 
-SHAKE stats (type/ave/delta) on step 2140000
-  2 1.08994 5.85899e-07
-  4 0.944951 0
-  5 0.999949 3.8853e-06
-  6 109.47 0.000379124
----------------- Step  2140000 ----- CPU =   7054.5571 (sec) ----------------
-TotEng   =     -3344.6136 KinEng   =       654.5254 Temp     =       302.1739 
-PotEng   =     -3999.1390 E_bond   =         0.0434 E_angle  =         2.8739 
-E_dihed  =         0.1674 E_impro  =         0.0000 E_vdwl   =       753.0116 
-E_coul   =     14759.7053 E_long   =    -19514.9406 Press    =      -338.0558 
-Volume   =     11043.0178 
-SHAKE stats (type/ave/delta) on step 2145000
-  2 1.09002 3.25593e-07
-  4 0.945017 0
-  5 1.00002 3.91649e-06
-  6 109.47 0.000385553
----------------- Step  2145000 ----- CPU =   7069.7512 (sec) ----------------
-TotEng   =     -3301.4495 KinEng   =       651.6105 Temp     =       300.8282 
-PotEng   =     -3953.0600 E_bond   =         1.1082 E_angle  =         7.3340 
-E_dihed  =         0.3445 E_impro  =         0.0000 E_vdwl   =       714.1201 
-E_coul   =     14832.8783 E_long   =    -19508.8451 Press    =     -1089.4137 
-Volume   =     11043.0026 
-SHAKE stats (type/ave/delta) on step 2150000
-  2 1.08995 1.45625e-06
-  4 0.944957 0
-  5 0.999955 7.04183e-06
-  6 109.47 0.000787706
----------------- Step  2150000 ----- CPU =   7084.8673 (sec) ----------------
-TotEng   =     -3355.0501 KinEng   =       652.0678 Temp     =       301.0393 
-PotEng   =     -4007.1179 E_bond   =         1.9156 E_angle  =         2.0869 
-E_dihed  =         0.2596 E_impro  =         0.0000 E_vdwl   =       760.6793 
-E_coul   =     14741.4431 E_long   =    -19513.5024 Press    =       387.9165 
-Volume   =     10800.3131 
-SHAKE stats (type/ave/delta) on step 2155000
-  2 1.09019 4.86059e-07
-  4 0.945161 0
-  5 1.00017 4.97655e-06
-  6 109.47 0.000396439
----------------- Step  2155000 ----- CPU =   7100.9070 (sec) ----------------
-TotEng   =     -3320.8885 KinEng   =       645.4184 Temp     =       297.9695 
-PotEng   =     -3966.3069 E_bond   =         0.0544 E_angle  =         5.3441 
-E_dihed  =         1.9110 E_impro  =         0.0000 E_vdwl   =       700.4922 
-E_coul   =     14836.5902 E_long   =    -19510.6989 Press    =     -1053.0282 
-Volume   =     10947.0325 
-SHAKE stats (type/ave/delta) on step 2160000
-  2 1.09002 2.50644e-06
-  4 0.94502 0
-  5 1.00002 9.89236e-06
-  6 109.47 0.000993539
----------------- Step  2160000 ----- CPU =   7117.5604 (sec) ----------------
-TotEng   =     -3323.1040 KinEng   =       634.8153 Temp     =       293.0744 
-PotEng   =     -3957.9193 E_bond   =         2.0570 E_angle  =         3.9943 
-E_dihed  =         1.4726 E_impro  =         0.0000 E_vdwl   =       701.3485 
-E_coul   =     14843.1531 E_long   =    -19509.9448 Press    =     -1479.4202 
-Volume   =     11052.8346 
-SHAKE stats (type/ave/delta) on step 2165000
-  2 1.09004 8.64495e-07
-  4 0.945033 0
-  5 1.00004 5.31673e-06
-  6 109.47 0.000499385
----------------- Step  2165000 ----- CPU =   7134.6983 (sec) ----------------
-TotEng   =     -3402.6025 KinEng   =       650.7805 Temp     =       300.4450 
-PotEng   =     -4053.3829 E_bond   =         1.6998 E_angle  =         3.0704 
-E_dihed  =         0.2697 E_impro  =         0.0000 E_vdwl   =       761.3278 
-E_coul   =     14689.6708 E_long   =    -19509.4214 Press    =      -927.5845 
-Volume   =     11291.8472 
-SHAKE stats (type/ave/delta) on step 2170000
-  2 1.08998 1.59593e-07
-  4 0.944982 0
-  5 0.999982 5.60691e-06
-  6 109.47 0.000359423
----------------- Step  2170000 ----- CPU =   7151.6271 (sec) ----------------
-TotEng   =     -3309.4792 KinEng   =       665.2887 Temp     =       307.1430 
-PotEng   =     -3974.7679 E_bond   =         0.4459 E_angle  =         4.5921 
-E_dihed  =         0.5707 E_impro  =         0.0000 E_vdwl   =       733.6340 
-E_coul   =     14798.5765 E_long   =    -19512.5873 Press    =      -845.7246 
-Volume   =     10989.1774 
-SHAKE stats (type/ave/delta) on step 2175000
-  2 1.08997 3.08246e-08
-  4 0.944972 1.55431e-15
-  5 0.999972 4.1338e-06
-  6 109.47 0.000383419
----------------- Step  2175000 ----- CPU =   7168.1787 (sec) ----------------
-TotEng   =     -3349.0893 KinEng   =       670.7946 Temp     =       309.6849 
-PotEng   =     -4019.8840 E_bond   =         0.1811 E_angle  =         3.2891 
-E_dihed  =         0.2203 E_impro  =         0.0000 E_vdwl   =       778.4882 
-E_coul   =     14706.6215 E_long   =    -19508.6842 Press    =       -44.7913 
-Volume   =     11045.2823 
-SHAKE stats (type/ave/delta) on step 2180000
-  2 1.08995 1.02261e-06
-  4 0.944958 0
-  5 0.999957 9.78234e-06
-  6 109.47 0.00071011
----------------- Step  2180000 ----- CPU =   7184.7588 (sec) ----------------
-TotEng   =     -3411.9610 KinEng   =       602.2460 Temp     =       278.0381 
-PotEng   =     -4014.2069 E_bond   =         0.2172 E_angle  =         4.4574 
-E_dihed  =         0.3588 E_impro  =         0.0000 E_vdwl   =       768.5731 
-E_coul   =     14722.5467 E_long   =    -19510.3602 Press    =      -581.6204 
-Volume   =     11176.2236 
-SHAKE stats (type/ave/delta) on step 2185000
-  2 1.08986 1.8893e-06
-  4 0.94488 0
-  5 0.999874 7.83423e-06
-  6 109.47 0.000779773
----------------- Step  2185000 ----- CPU =   7201.2567 (sec) ----------------
-TotEng   =     -3338.8403 KinEng   =       646.4387 Temp     =       298.4405 
-PotEng   =     -3985.2790 E_bond   =         0.2246 E_angle  =         2.8743 
-E_dihed  =         0.6693 E_impro  =         0.0000 E_vdwl   =       766.5649 
-E_coul   =     14756.3410 E_long   =    -19511.9531 Press    =      -120.6141 
-Volume   =     11098.1898 
-SHAKE stats (type/ave/delta) on step 2190000
-  2 1.08999 1.9369e-06
-  4 0.944991 0
-  5 0.999992 5.98951e-06
-  6 109.47 0.000662089
----------------- Step  2190000 ----- CPU =   7218.1108 (sec) ----------------
-TotEng   =     -3348.9371 KinEng   =       663.3017 Temp     =       306.2257 
-PotEng   =     -4012.2388 E_bond   =         1.8714 E_angle  =         2.0287 
-E_dihed  =         0.6721 E_impro  =         0.0000 E_vdwl   =       742.5523 
-E_coul   =     14752.8707 E_long   =    -19512.2339 Press    =      -293.9876 
-Volume   =     10799.4250 
-SHAKE stats (type/ave/delta) on step 2195000
-  2 1.08996 8.57696e-07
-  4 0.944968 0
-  5 0.999966 8.11592e-06
-  6 109.47 0.000931669
----------------- Step  2195000 ----- CPU =   7235.0902 (sec) ----------------
-TotEng   =     -3385.9372 KinEng   =       632.6277 Temp     =       292.0644 
-PotEng   =     -4018.5649 E_bond   =         0.0267 E_angle  =         3.6159 
-E_dihed  =         0.3153 E_impro  =         0.0000 E_vdwl   =       812.6217 
-E_coul   =     14677.7534 E_long   =    -19512.8980 Press    =       829.8772 
-Volume   =     10762.6101 
-SHAKE stats (type/ave/delta) on step 2200000
-  2 1.09001 2.87976e-06
-  4 0.945011 0
-  5 1.00001 1.01524e-05
-  6 109.47 0.00100662
----------------- Step  2200000 ----- CPU =   7251.8902 (sec) ----------------
-TotEng   =     -3340.2461 KinEng   =       646.4533 Temp     =       298.4473 
-PotEng   =     -3986.6994 E_bond   =         0.0978 E_angle  =         2.5774 
-E_dihed  =         1.3500 E_impro  =         0.0000 E_vdwl   =       863.8515 
-E_coul   =     14656.1211 E_long   =    -19510.6972 Press    =      1805.1466 
-Volume   =     10951.6259 
-SHAKE stats (type/ave/delta) on step 2205000
-  2 1.09002 2.43018e-06
-  4 0.945015 0
-  5 1.00002 1.05573e-05
-  6 109.47 0.000686955
----------------- Step  2205000 ----- CPU =   7268.9157 (sec) ----------------
-TotEng   =     -3317.3373 KinEng   =       648.3292 Temp     =       299.3133 
-PotEng   =     -3965.6664 E_bond   =         0.3295 E_angle  =         3.7801 
-E_dihed  =         0.8136 E_impro  =         0.0000 E_vdwl   =       738.7482 
-E_coul   =     14800.0734 E_long   =    -19509.4114 Press    =      -204.0888 
-Volume   =     10863.9330 
-SHAKE stats (type/ave/delta) on step 2210000
-  2 1.09001 5.9768e-07
-  4 0.945008 0
-  5 1.00001 4.87442e-06
-  6 109.47 0.000432223
----------------- Step  2210000 ----- CPU =   7285.7496 (sec) ----------------
-TotEng   =     -3373.1059 KinEng   =       644.5394 Temp     =       297.5637 
-PotEng   =     -4017.6453 E_bond   =         0.3673 E_angle  =         6.4312 
-E_dihed  =         1.0848 E_impro  =         0.0000 E_vdwl   =       803.9387 
-E_coul   =     14681.1777 E_long   =    -19510.6451 Press    =       422.1299 
-Volume   =     10974.3890 
-SHAKE stats (type/ave/delta) on step 2215000
-  2 1.0901 2.90079e-06
-  4 0.945092 0
-  5 1.0001 6.5598e-06
-  6 109.47 0.000595545
----------------- Step  2215000 ----- CPU =   7302.7648 (sec) ----------------
-TotEng   =     -3355.5756 KinEng   =       654.9156 Temp     =       302.3541 
-PotEng   =     -4010.4913 E_bond   =         0.7470 E_angle  =         3.2403 
-E_dihed  =         0.6189 E_impro  =         0.0000 E_vdwl   =       780.0247 
-E_coul   =     14716.5361 E_long   =    -19511.6582 Press    =       -92.6586 
-Volume   =     11045.9866 
-SHAKE stats (type/ave/delta) on step 2220000
-  2 1.08998 2.5922e-06
-  4 0.944987 0
-  5 0.999987 1.05262e-05
-  6 109.47 0.000650247
----------------- Step  2220000 ----- CPU =   7319.9049 (sec) ----------------
-TotEng   =     -3347.8681 KinEng   =       647.3091 Temp     =       298.8424 
-PotEng   =     -3995.1772 E_bond   =         0.0635 E_angle  =         4.0804 
-E_dihed  =         0.7005 E_impro  =         0.0000 E_vdwl   =       829.2893 
-E_coul   =     14683.0652 E_long   =    -19512.3761 Press    =      1223.2191 
-Volume   =     10954.7237 
-SHAKE stats (type/ave/delta) on step 2225000
-  2 1.08997 1.77956e-06
-  4 0.944977 0
-  5 0.999977 1.11477e-05
-  6 109.47 0.000851507
----------------- Step  2225000 ----- CPU =   7336.4679 (sec) ----------------
-TotEng   =     -3328.0103 KinEng   =       674.2216 Temp     =       311.2670 
-PotEng   =     -4002.2319 E_bond   =         0.5057 E_angle  =         3.9360 
-E_dihed  =         0.2482 E_impro  =         0.0000 E_vdwl   =       724.1475 
-E_coul   =     14780.2041 E_long   =    -19511.2734 Press    =     -1073.5892 
-Volume   =     11179.1856 
-SHAKE stats (type/ave/delta) on step 2230000
-  2 1.09001 1.10988e-06
-  4 0.945006 0
-  5 1.00001 7.02409e-06
-  6 109.47 0.000585852
----------------- Step  2230000 ----- CPU =   7352.5684 (sec) ----------------
-TotEng   =     -3322.6616 KinEng   =       686.6770 Temp     =       317.0173 
-PotEng   =     -4009.3386 E_bond   =         0.2957 E_angle  =         5.2905 
-E_dihed  =         1.0261 E_impro  =         0.0000 E_vdwl   =       742.1240 
-E_coul   =     14751.6920 E_long   =    -19509.7669 Press    =      -397.3695 
-Volume   =     10865.0144 
-SHAKE stats (type/ave/delta) on step 2235000
-  2 1.08993 7.41621e-07
-  4 0.94494 0
-  5 0.999937 3.89517e-06
-  6 109.47 0.000377526
----------------- Step  2235000 ----- CPU =   7368.5681 (sec) ----------------
-TotEng   =     -3329.0646 KinEng   =       634.0188 Temp     =       292.7067 
-PotEng   =     -3963.0834 E_bond   =         0.2854 E_angle  =         6.4871 
-E_dihed  =         0.1860 E_impro  =         0.0000 E_vdwl   =       741.1124 
-E_coul   =     14800.1833 E_long   =    -19511.3376 Press    =      -392.8817 
-Volume   =     11096.7759 
-SHAKE stats (type/ave/delta) on step 2240000
-  2 1.09004 5.11962e-08
-  4 0.945036 0
-  5 1.00004 4.02713e-06
-  6 109.47 0.000362547
----------------- Step  2240000 ----- CPU =   7385.5352 (sec) ----------------
-TotEng   =     -3358.9449 KinEng   =       631.7013 Temp     =       291.6367 
-PotEng   =     -3990.6463 E_bond   =         0.7008 E_angle  =         7.0095 
-E_dihed  =         0.7389 E_impro  =         0.0000 E_vdwl   =       713.1320 
-E_coul   =     14799.2753 E_long   =    -19511.5028 Press    =     -1571.8393 
-Volume   =     11172.7182 
-SHAKE stats (type/ave/delta) on step 2245000
-  2 1.09012 5.39575e-07
-  4 0.945106 0
-  5 1.00011 5.45589e-06
-  6 109.47 0.000479413
----------------- Step  2245000 ----- CPU =   7402.5501 (sec) ----------------
-TotEng   =     -3382.8597 KinEng   =       652.6793 Temp     =       301.3216 
-PotEng   =     -4035.5389 E_bond   =         0.5987 E_angle  =         3.0263 
-E_dihed  =         1.3046 E_impro  =         0.0000 E_vdwl   =       785.6608 
-E_coul   =     14689.0560 E_long   =    -19515.1852 Press    =       173.1286 
-Volume   =     10793.0648 
-SHAKE stats (type/ave/delta) on step 2250000
-  2 1.09015 6.11511e-07
-  4 0.945132 1.11022e-15
-  5 1.00014 4.12491e-06
-  6 109.47 0.000380253
----------------- Step  2250000 ----- CPU =   7419.2621 (sec) ----------------
-TotEng   =     -3276.4266 KinEng   =       651.4122 Temp     =       300.7366 
-PotEng   =     -3927.8388 E_bond   =         0.0719 E_angle  =         5.2908 
-E_dihed  =         1.0738 E_impro  =         0.0000 E_vdwl   =       749.5850 
-E_coul   =     14822.6606 E_long   =    -19506.5210 Press    =       245.3642 
-Volume   =     10873.1745 
-SHAKE stats (type/ave/delta) on step 2255000
-  2 1.09019 4.94101e-07
-  4 0.945161 0
-  5 1.00017 6.32468e-06
-  6 109.47 0.000636753
----------------- Step  2255000 ----- CPU =   7434.5342 (sec) ----------------
-TotEng   =     -3247.1446 KinEng   =       644.8506 Temp     =       297.7074 
-PotEng   =     -3891.9952 E_bond   =         0.7289 E_angle  =         4.9529 
-E_dihed  =         1.8462 E_impro  =         0.0000 E_vdwl   =       801.5963 
-E_coul   =     14812.6436 E_long   =    -19513.7631 Press    =      1584.9650 
-Volume   =     10854.6088 
-SHAKE stats (type/ave/delta) on step 2260000
-  2 1.08991 3.88303e-07
-  4 0.94492 0
-  5 0.999916 3.8758e-06
-  6 109.47 0.000421211
----------------- Step  2260000 ----- CPU =   7449.9812 (sec) ----------------
-TotEng   =     -3325.3746 KinEng   =       661.0130 Temp     =       305.1690 
-PotEng   =     -3986.3876 E_bond   =         0.4244 E_angle  =         5.0941 
-E_dihed  =         0.8285 E_impro  =         0.0000 E_vdwl   =       718.0766 
-E_coul   =     14803.3513 E_long   =    -19514.1626 Press    =      -741.6908 
-Volume   =     10907.6169 
-SHAKE stats (type/ave/delta) on step 2265000
-  2 1.08986 4.253e-07
-  4 0.944876 0
-  5 0.99987 4.77009e-06
-  6 109.47 0.000524697
----------------- Step  2265000 ----- CPU =   7465.9662 (sec) ----------------
-TotEng   =     -3338.4854 KinEng   =       650.4819 Temp     =       300.3072 
-PotEng   =     -3988.9673 E_bond   =         1.5520 E_angle  =         7.0943 
-E_dihed  =         1.1238 E_impro  =         0.0000 E_vdwl   =       775.6668 
-E_coul   =     14737.9933 E_long   =    -19512.3975 Press    =       139.2486 
-Volume   =     11056.8253 
-SHAKE stats (type/ave/delta) on step 2270000
-  2 1.09001 1.66654e-06
-  4 0.945012 0
-  5 1.00001 6.8688e-06
-  6 109.47 0.000648747
----------------- Step  2270000 ----- CPU =   7481.7629 (sec) ----------------
-TotEng   =     -3360.4242 KinEng   =       622.6866 Temp     =       287.4749 
-PotEng   =     -3983.1108 E_bond   =         0.1782 E_angle  =         1.8026 
-E_dihed  =         0.2492 E_impro  =         0.0000 E_vdwl   =       748.9086 
-E_coul   =     14777.2247 E_long   =    -19511.4742 Press    =      -376.7132 
-Volume   =     11040.4986 
-SHAKE stats (type/ave/delta) on step 2275000
-  2 1.09001 1.03796e-06
-  4 0.945004 0
-  5 1.00001 7.01964e-06
-  6 109.47 0.000550738
----------------- Step  2275000 ----- CPU =   7497.4068 (sec) ----------------
-TotEng   =     -3355.9305 KinEng   =       642.0885 Temp     =       296.4322 
-PotEng   =     -3998.0191 E_bond   =         0.0052 E_angle  =         5.6306 
-E_dihed  =         1.0987 E_impro  =         0.0000 E_vdwl   =       716.1626 
-E_coul   =     14787.1068 E_long   =    -19508.0229 Press    =      -817.4756 
-Volume   =     10730.2180 
-SHAKE stats (type/ave/delta) on step 2280000
-  2 1.09016 6.67235e-07
-  4 0.945135 0
-  5 1.00015 8.05339e-06
-  6 109.47 0.000592295
----------------- Step  2280000 ----- CPU =   7514.5220 (sec) ----------------
-TotEng   =     -3371.7446 KinEng   =       634.5977 Temp     =       292.9739 
-PotEng   =     -4006.3423 E_bond   =         0.3685 E_angle  =         2.3983 
-E_dihed  =         0.6073 E_impro  =         0.0000 E_vdwl   =       771.7948 
-E_coul   =     14733.7925 E_long   =    -19515.3036 Press    =      -244.0570 
-Volume   =     11043.9117 
-SHAKE stats (type/ave/delta) on step 2285000
-  2 1.08993 9.34874e-08
-  4 0.944943 0
-  5 0.999941 4.82679e-06
-  6 109.47 0.000380374
----------------- Step  2285000 ----- CPU =   7531.8304 (sec) ----------------
-TotEng   =     -3364.9087 KinEng   =       633.3223 Temp     =       292.3851 
-PotEng   =     -3998.2310 E_bond   =         0.1269 E_angle  =         1.9440 
-E_dihed  =         0.2225 E_impro  =         0.0000 E_vdwl   =       747.0193 
-E_coul   =     14766.7998 E_long   =    -19514.3434 Press    =       -73.7784 
-Volume   =     10795.4490 
-SHAKE stats (type/ave/delta) on step 2290000
-  2 1.09009 1.83658e-06
-  4 0.945076 0
-  5 1.00008 1.11802e-05
-  6 109.47 0.000954322
----------------- Step  2290000 ----- CPU =   7548.9648 (sec) ----------------
-TotEng   =     -3349.3813 KinEng   =       662.5040 Temp     =       305.8574 
-PotEng   =     -4011.8853 E_bond   =         1.1707 E_angle  =         3.0034 
-E_dihed  =         0.1200 E_impro  =         0.0000 E_vdwl   =       782.5981 
-E_coul   =     14711.9635 E_long   =    -19510.7410 Press    =       369.8092 
-Volume   =     10895.7838 
-SHAKE stats (type/ave/delta) on step 2295000
-  2 1.09016 4.03449e-07
-  4 0.945138 0
-  5 1.00015 5.34165e-06
-  6 109.47 0.000509314
----------------- Step  2295000 ----- CPU =   7566.1587 (sec) ----------------
-TotEng   =     -3347.8769 KinEng   =       656.1158 Temp     =       302.9081 
-PotEng   =     -4003.9927 E_bond   =         0.6896 E_angle  =         3.1834 
-E_dihed  =         0.4284 E_impro  =         0.0000 E_vdwl   =       757.1483 
-E_coul   =     14744.4697 E_long   =    -19509.9120 Press    =      -123.9757 
-Volume   =     10971.0925 
-SHAKE stats (type/ave/delta) on step 2300000
-  2 1.08993 3.99973e-07
-  4 0.944937 0
-  5 0.999934 4.18436e-06
-  6 109.47 0.000426241
----------------- Step  2300000 ----- CPU =   7583.0467 (sec) ----------------
-TotEng   =     -3258.6601 KinEng   =       715.1087 Temp     =       330.1433 
-PotEng   =     -3973.7688 E_bond   =         0.7860 E_angle  =         4.3374 
-E_dihed  =         0.9335 E_impro  =         0.0000 E_vdwl   =       762.7554 
-E_coul   =     14768.3578 E_long   =    -19510.9389 Press    =       163.2607 
-Volume   =     10944.2745 
-SHAKE stats (type/ave/delta) on step 2305000
-  2 1.09006 7.99548e-07
-  4 0.945053 0
-  5 1.00006 4.43166e-06
-  6 109.47 0.000400429
----------------- Step  2305000 ----- CPU =   7599.8556 (sec) ----------------
-TotEng   =     -3376.3841 KinEng   =       645.7423 Temp     =       298.1190 
-PotEng   =     -4022.1264 E_bond   =         0.6590 E_angle  =         3.8933 
-E_dihed  =         0.2024 E_impro  =         0.0000 E_vdwl   =       782.5538 
-E_coul   =     14702.2251 E_long   =    -19511.6600 Press    =       -68.1785 
-Volume   =     11003.9890 
-SHAKE stats (type/ave/delta) on step 2310000
-  2 1.08992 1.90703e-06
-  4 0.944931 0
-  5 0.999929 7.02564e-06
-  6 109.47 0.00066118
----------------- Step  2310000 ----- CPU =   7616.6957 (sec) ----------------
-TotEng   =     -3395.0170 KinEng   =       634.7641 Temp     =       293.0507 
-PotEng   =     -4029.7810 E_bond   =         0.3918 E_angle  =         3.3302 
-E_dihed  =         1.0799 E_impro  =         0.0000 E_vdwl   =       803.0415 
-E_coul   =     14673.2661 E_long   =    -19510.8905 Press    =       625.2607 
-Volume   =     10931.4526 
-SHAKE stats (type/ave/delta) on step 2315000
-  2 1.08983 1.7098e-06
-  4 0.944854 0
-  5 0.999846 8.71044e-06
-  6 109.47 0.00060087
----------------- Step  2315000 ----- CPU =   7633.5183 (sec) ----------------
-TotEng   =     -3288.6717 KinEng   =       651.4103 Temp     =       300.7358 
-PotEng   =     -3940.0820 E_bond   =         0.1354 E_angle  =         2.9324 
-E_dihed  =         0.2195 E_impro  =         0.0000 E_vdwl   =       802.1006 
-E_coul   =     14761.7652 E_long   =    -19507.2352 Press    =      1202.4123 
-Volume   =     10911.4436 
-SHAKE stats (type/ave/delta) on step 2320000
-  2 1.0899 9.5974e-07
-  4 0.944913 0
-  5 0.999911 8.25306e-06
-  6 109.47 0.000696874
----------------- Step  2320000 ----- CPU =   7650.4130 (sec) ----------------
-TotEng   =     -3333.9011 KinEng   =       627.1221 Temp     =       289.5227 
-PotEng   =     -3961.0233 E_bond   =         0.0152 E_angle  =         3.2017 
-E_dihed  =         0.3468 E_impro  =         0.0000 E_vdwl   =       696.5600 
-E_coul   =     14852.2860 E_long   =    -19513.4330 Press    =      -942.5840 
-Volume   =     10886.4456 
-SHAKE stats (type/ave/delta) on step 2325000
-  2 1.08994 2.88023e-06
-  4 0.944948 0
-  5 0.999946 9.34567e-06
-  6 109.47 0.000890166
----------------- Step  2325000 ----- CPU =   7668.1443 (sec) ----------------
-TotEng   =     -3319.2002 KinEng   =       662.3341 Temp     =       305.7789 
-PotEng   =     -3981.5343 E_bond   =         0.1689 E_angle  =         3.0691 
-E_dihed  =         0.1042 E_impro  =         0.0000 E_vdwl   =       727.2639 
-E_coul   =     14797.4693 E_long   =    -19509.6097 Press    =      -574.2034 
-Volume   =     10960.1550 
-SHAKE stats (type/ave/delta) on step 2330000
-  2 1.0899 9.67982e-07
-  4 0.944914 0
-  5 0.99991 3.7771e-06
-  6 109.47 0.000463426
----------------- Step  2330000 ----- CPU =   7684.8062 (sec) ----------------
-TotEng   =     -3311.4102 KinEng   =       668.3098 Temp     =       308.5377 
-PotEng   =     -3979.7200 E_bond   =         0.5338 E_angle  =         2.1320 
-E_dihed  =         0.2971 E_impro  =         0.0000 E_vdwl   =       714.3440 
-E_coul   =     14813.4114 E_long   =    -19510.4382 Press    =      -859.7667 
-Volume   =     10960.1718 
-SHAKE stats (type/ave/delta) on step 2335000
-  2 1.09005 1.49745e-06
-  4 0.945046 0
-  5 1.00005 5.07988e-06
-  6 109.47 0.00058337
----------------- Step  2335000 ----- CPU =   7702.1635 (sec) ----------------
-TotEng   =     -3319.6309 KinEng   =       662.2824 Temp     =       305.7551 
-PotEng   =     -3981.9134 E_bond   =         1.2236 E_angle  =         2.8155 
-E_dihed  =         0.6398 E_impro  =         0.0000 E_vdwl   =       732.6696 
-E_coul   =     14790.5061 E_long   =    -19509.7680 Press    =       -69.2268 
-Volume   =     10700.9555 
-SHAKE stats (type/ave/delta) on step 2340000
-  2 1.09003 3.67633e-07
-  4 0.945029 0
-  5 1.00003 3.88224e-06
-  6 109.47 0.000348713
----------------- Step  2340000 ----- CPU =   7718.8170 (sec) ----------------
-TotEng   =     -3339.6482 KinEng   =       642.5144 Temp     =       296.6288 
-PotEng   =     -3982.1626 E_bond   =         0.5664 E_angle  =         1.2656 
-E_dihed  =         0.6237 E_impro  =         0.0000 E_vdwl   =       730.5593 
-E_coul   =     14794.1572 E_long   =    -19509.3348 Press    =      -581.6387 
-Volume   =     11036.8374 
-SHAKE stats (type/ave/delta) on step 2345000
-  2 1.09005 2.43892e-07
-  4 0.945046 0
-  5 1.00005 3.82813e-06
-  6 109.47 0.000410002
----------------- Step  2345000 ----- CPU =   7735.7562 (sec) ----------------
-TotEng   =     -3305.0263 KinEng   =       675.9810 Temp     =       312.0793 
-PotEng   =     -3981.0073 E_bond   =         0.1118 E_angle  =         3.4403 
-E_dihed  =         1.3019 E_impro  =         0.0000 E_vdwl   =       744.5216 
-E_coul   =     14782.5429 E_long   =    -19512.9258 Press    =      -272.0008 
-Volume   =     11057.3587 
-SHAKE stats (type/ave/delta) on step 2350000
-  2 1.09008 4.61678e-07
-  4 0.945073 0
-  5 1.00008 3.84904e-06
-  6 109.47 0.000350841
----------------- Step  2350000 ----- CPU =   7751.9559 (sec) ----------------
-TotEng   =     -3348.9015 KinEng   =       634.9372 Temp     =       293.1306 
-PotEng   =     -3983.8387 E_bond   =         1.5754 E_angle  =         4.5247 
-E_dihed  =         0.0634 E_impro  =         0.0000 E_vdwl   =       739.0015 
-E_coul   =     14783.4789 E_long   =    -19512.4824 Press    =        -2.0180 
-Volume   =     10765.0999 
-SHAKE stats (type/ave/delta) on step 2355000
-  2 1.09016 4.44161e-07
-  4 0.94514 0
-  5 1.00015 3.77968e-06
-  6 109.47 0.000426588
----------------- Step  2355000 ----- CPU =   7768.3135 (sec) ----------------
-TotEng   =     -3307.5319 KinEng   =       661.8702 Temp     =       305.5648 
-PotEng   =     -3969.4022 E_bond   =         1.0023 E_angle  =         3.9520 
-E_dihed  =         1.7594 E_impro  =         0.0000 E_vdwl   =       747.0020 
-E_coul   =     14788.3130 E_long   =    -19511.4308 Press    =      -333.1660 
-Volume   =     11012.9498 
-SHAKE stats (type/ave/delta) on step 2360000
-  2 1.09004 4.01336e-06
-  4 0.945039 0
-  5 1.00004 9.59861e-06
-  6 109.47 0.0010319
----------------- Step  2360000 ----- CPU =   7784.8278 (sec) ----------------
-TotEng   =     -3379.0886 KinEng   =       636.2612 Temp     =       293.7419 
-PotEng   =     -4015.3498 E_bond   =         0.4076 E_angle  =         6.8003 
-E_dihed  =         0.3277 E_impro  =         0.0000 E_vdwl   =       782.4524 
-E_coul   =     14705.8947 E_long   =    -19511.2323 Press    =      -345.9638 
-Volume   =     11172.2516 
-SHAKE stats (type/ave/delta) on step 2365000
-  2 1.08988 6.67315e-06
-  4 0.944901 0
-  5 0.999893 8.80395e-06
-  6 109.47 0.00102701
----------------- Step  2365000 ----- CPU =   7801.1893 (sec) ----------------
-TotEng   =     -3382.2518 KinEng   =       643.4949 Temp     =       297.0815 
-PotEng   =     -4025.7467 E_bond   =         0.4029 E_angle  =         4.7562 
-E_dihed  =         0.4395 E_impro  =         0.0000 E_vdwl   =       804.6748 
-E_coul   =     14678.6084 E_long   =    -19514.6285 Press    =       694.4564 
-Volume   =     10898.2362 
-SHAKE stats (type/ave/delta) on step 2370000
-  2 1.08999 8.77792e-07
-  4 0.94499 0
-  5 0.99999 3.47679e-06
-  6 109.47 0.000391494
----------------- Step  2370000 ----- CPU =   7817.8697 (sec) ----------------
-TotEng   =     -3349.6036 KinEng   =       650.2645 Temp     =       300.2068 
-PotEng   =     -3999.8680 E_bond   =         0.8405 E_angle  =         3.0076 
-E_dihed  =         0.4050 E_impro  =         0.0000 E_vdwl   =       790.9808 
-E_coul   =     14717.8903 E_long   =    -19512.9922 Press    =       482.7137 
-Volume   =     11036.1177 
-SHAKE stats (type/ave/delta) on step 2375000
-  2 1.0899 1.50355e-06
-  4 0.944909 0
-  5 0.999905 3.76658e-06
-  6 109.47 0.000383507
----------------- Step  2375000 ----- CPU =   7834.5548 (sec) ----------------
-TotEng   =     -3323.4039 KinEng   =       659.7949 Temp     =       304.6067 
-PotEng   =     -3983.1988 E_bond   =         0.7935 E_angle  =         3.4385 
-E_dihed  =         0.1116 E_impro  =         0.0000 E_vdwl   =       766.9427 
-E_coul   =     14756.5138 E_long   =    -19510.9989 Press    =       232.2734 
-Volume   =     11078.9119 
-SHAKE stats (type/ave/delta) on step 2380000
-  2 1.08992 7.64164e-07
-  4 0.944928 0
-  5 0.999925 5.78322e-06
-  6 109.47 0.000703636
----------------- Step  2380000 ----- CPU =   7849.5714 (sec) ----------------
-TotEng   =     -3388.8570 KinEng   =       631.5964 Temp     =       291.5883 
-PotEng   =     -4020.4534 E_bond   =         0.1151 E_angle  =         7.2266 
-E_dihed  =         0.2337 E_impro  =         0.0000 E_vdwl   =       810.2263 
-E_coul   =     14673.2970 E_long   =    -19511.5521 Press    =       571.1572 
-Volume   =     10921.6045 
-SHAKE stats (type/ave/delta) on step 2385000
-  2 1.09002 6.24492e-07
-  4 0.945016 0
-  5 1.00002 4.97756e-06
-  6 109.47 0.000448533
----------------- Step  2385000 ----- CPU =   7864.7464 (sec) ----------------
-TotEng   =     -3380.3285 KinEng   =       629.1012 Temp     =       290.4363 
-PotEng   =     -4009.4297 E_bond   =         0.2561 E_angle  =         5.9776 
-E_dihed  =         0.9036 E_impro  =         0.0000 E_vdwl   =       781.4969 
-E_coul   =     14716.1986 E_long   =    -19514.2625 Press    =        82.4451 
-Volume   =     10929.3402 
-SHAKE stats (type/ave/delta) on step 2390000
-  2 1.09003 2.14587e-06
-  4 0.945026 0
-  5 1.00003 8.09459e-06
-  6 109.47 0.000694253
----------------- Step  2390000 ----- CPU =   7880.2377 (sec) ----------------
-TotEng   =     -3316.0124 KinEng   =       672.8948 Temp     =       310.6545 
-PotEng   =     -3988.9072 E_bond   =         0.1803 E_angle  =         5.4365 
-E_dihed  =         0.2854 E_impro  =         0.0000 E_vdwl   =       831.9342 
-E_coul   =     14687.6139 E_long   =    -19514.3574 Press    =      1164.0252 
-Volume   =     11064.3018 
-SHAKE stats (type/ave/delta) on step 2395000
-  2 1.0899 2.21582e-07
-  4 0.944916 0
-  5 0.999912 4.3312e-06
-  6 109.47 0.000350865
----------------- Step  2395000 ----- CPU =   7895.4394 (sec) ----------------
-TotEng   =     -3372.4318 KinEng   =       632.2362 Temp     =       291.8837 
-PotEng   =     -4004.6680 E_bond   =         0.3651 E_angle  =         3.2349 
-E_dihed  =         1.1200 E_impro  =         0.0000 E_vdwl   =       749.5128 
-E_coul   =     14751.6928 E_long   =    -19510.5937 Press    =      -859.8524 
-Volume   =     11286.3160 
-SHAKE stats (type/ave/delta) on step 2400000
-  2 1.09006 1.63263e-06
-  4 0.945049 0
-  5 1.00005 6.99652e-06
-  6 109.47 0.000551527
----------------- Step  2400000 ----- CPU =   7911.1693 (sec) ----------------
-TotEng   =     -3432.7804 KinEng   =       614.3235 Temp     =       283.6139 
-PotEng   =     -4047.1039 E_bond   =         2.3070 E_angle  =         2.1689 
-E_dihed  =         0.4588 E_impro  =         0.0000 E_vdwl   =       737.9489 
-E_coul   =     14721.4518 E_long   =    -19511.4393 Press    =      -725.3280 
-Volume   =     10965.0593 
-SHAKE stats (type/ave/delta) on step 2405000
-  2 1.08992 1.67244e-06
-  4 0.944934 0
-  5 0.999932 1.04096e-05
-  6 109.47 0.000904696
----------------- Step  2405000 ----- CPU =   7928.0180 (sec) ----------------
-TotEng   =     -3348.6223 KinEng   =       656.9904 Temp     =       303.3119 
-PotEng   =     -4005.6127 E_bond   =         0.4604 E_angle  =         4.8098 
-E_dihed  =         0.4553 E_impro  =         0.0000 E_vdwl   =       749.7900 
-E_coul   =     14751.6442 E_long   =    -19512.7725 Press    =      -333.2014 
-Volume   =     10917.7040 
-SHAKE stats (type/ave/delta) on step 2410000
-  2 1.08993 1.49739e-06
-  4 0.944937 0
-  5 0.999934 5.9177e-06
-  6 109.47 0.00045783
----------------- Step  2410000 ----- CPU =   7944.7302 (sec) ----------------
-TotEng   =     -3362.4090 KinEng   =       667.8057 Temp     =       308.3050 
-PotEng   =     -4030.2147 E_bond   =         1.1105 E_angle  =         5.5827 
-E_dihed  =         0.2283 E_impro  =         0.0000 E_vdwl   =       747.5708 
-E_coul   =     14729.0757 E_long   =    -19513.7828 Press    =      -270.8462 
-Volume   =     10827.0818 
-SHAKE stats (type/ave/delta) on step 2415000
-  2 1.0901 1.60651e-06
-  4 0.945091 0
-  5 1.0001 1.18409e-05
-  6 109.47 0.000792685
----------------- Step  2415000 ----- CPU =   7961.4345 (sec) ----------------
-TotEng   =     -3345.8306 KinEng   =       667.5893 Temp     =       308.2051 
-PotEng   =     -4013.4199 E_bond   =         1.1733 E_angle  =         4.3072 
-E_dihed  =         0.1475 E_impro  =         0.0000 E_vdwl   =       741.0729 
-E_coul   =     14752.0192 E_long   =    -19512.1400 Press    =      -567.9530 
-Volume   =     10976.2561 
-SHAKE stats (type/ave/delta) on step 2420000
-  2 1.09007 2.63366e-07
-  4 0.945064 0
-  5 1.00007 5.40119e-06
-  6 109.47 0.000357236
----------------- Step  2420000 ----- CPU =   7978.0479 (sec) ----------------
-TotEng   =     -3362.1797 KinEng   =       645.6956 Temp     =       298.0975 
-PotEng   =     -4007.8754 E_bond   =         0.0501 E_angle  =         3.5793 
-E_dihed  =         0.4507 E_impro  =         0.0000 E_vdwl   =       805.0945 
-E_coul   =     14694.7537 E_long   =    -19511.8037 Press    =       688.3778 
-Volume   =     10908.3348 
-SHAKE stats (type/ave/delta) on step 2425000
-  2 1.09012 9.79231e-08
-  4 0.945108 0
-  5 1.00012 3.3352e-06
-  6 109.47 0.000368694
----------------- Step  2425000 ----- CPU =   7995.2433 (sec) ----------------
-TotEng   =     -3366.4605 KinEng   =       635.8621 Temp     =       293.5577 
-PotEng   =     -4002.3227 E_bond   =         0.1061 E_angle  =         3.5977 
-E_dihed  =         1.1273 E_impro  =         0.0000 E_vdwl   =       786.6073 
-E_coul   =     14717.1627 E_long   =    -19510.9237 Press    =       284.1108 
-Volume   =     10882.1481 
-SHAKE stats (type/ave/delta) on step 2430000
-  2 1.09004 1.93926e-06
-  4 0.945036 0
-  5 1.00004 6.08662e-06
-  6 109.47 0.000510297
----------------- Step  2430000 ----- CPU =   8012.6214 (sec) ----------------
-TotEng   =     -3366.6830 KinEng   =       621.4523 Temp     =       286.9051 
-PotEng   =     -3988.1353 E_bond   =         2.0405 E_angle  =         2.6133 
-E_dihed  =         0.5686 E_impro  =         0.0000 E_vdwl   =       760.9360 
-E_coul   =     14757.5671 E_long   =    -19511.8608 Press    =      -351.7155 
-Volume   =     10953.7842 
-SHAKE stats (type/ave/delta) on step 2435000
-  2 1.08995 2.68157e-06
-  4 0.944958 0
-  5 0.999957 6.91952e-06
-  6 109.47 0.000832026
----------------- Step  2435000 ----- CPU =   8029.8833 (sec) ----------------
-TotEng   =     -3362.9025 KinEng   =       655.6318 Temp     =       302.6847 
-PotEng   =     -4018.5342 E_bond   =         0.3322 E_angle  =         4.5969 
-E_dihed  =         1.8394 E_impro  =         0.0000 E_vdwl   =       793.6436 
-E_coul   =     14694.0334 E_long   =    -19512.9797 Press    =       285.5034 
-Volume   =     10989.7902 
-SHAKE stats (type/ave/delta) on step 2440000
-  2 1.08999 1.2868e-06
-  4 0.944989 0
-  5 0.999989 8.02105e-06
-  6 109.47 0.000782924
----------------- Step  2440000 ----- CPU =   8047.1029 (sec) ----------------
-TotEng   =     -3319.8497 KinEng   =       678.0402 Temp     =       313.0299 
-PotEng   =     -3997.8899 E_bond   =         0.1328 E_angle  =         3.1599 
-E_dihed  =         0.5884 E_impro  =         0.0000 E_vdwl   =       791.6143 
-E_coul   =     14718.5283 E_long   =    -19511.9135 Press    =       -17.8912 
-Volume   =     11245.9545 
-SHAKE stats (type/ave/delta) on step 2445000
-  2 1.09001 1.14245e-07
-  4 0.945009 0
-  5 1.00001 3.90532e-06
-  6 109.47 0.00036211
----------------- Step  2445000 ----- CPU =   8064.3811 (sec) ----------------
-TotEng   =     -3390.1568 KinEng   =       661.4850 Temp     =       305.3869 
-PotEng   =     -4051.6418 E_bond   =         1.0695 E_angle  =         2.2572 
-E_dihed  =         0.9502 E_impro  =         0.0000 E_vdwl   =       779.1705 
-E_coul   =     14676.5827 E_long   =    -19511.6720 Press    =      -311.6090 
-Volume   =     10892.4263 
-SHAKE stats (type/ave/delta) on step 2450000
-  2 1.09005 1.09593e-06
-  4 0.945045 0
-  5 1.00005 5.78459e-06
-  6 109.47 0.00044433
----------------- Step  2450000 ----- CPU =   8081.5269 (sec) ----------------
-TotEng   =     -3396.7302 KinEng   =       597.1958 Temp     =       275.7066 
-PotEng   =     -3993.9260 E_bond   =         0.2908 E_angle  =         4.3531 
-E_dihed  =         0.9276 E_impro  =         0.0000 E_vdwl   =       738.7807 
-E_coul   =     14773.6416 E_long   =    -19511.9198 Press    =      -563.0310 
-Volume   =     11016.0470 
-SHAKE stats (type/ave/delta) on step 2455000
-  2 1.09004 4.00279e-06
-  4 0.945033 0
-  5 1.00003 9.21636e-06
-  6 109.47 0.00104712
----------------- Step  2455000 ----- CPU =   8098.2557 (sec) ----------------
-TotEng   =     -3376.4176 KinEng   =       638.2912 Temp     =       294.6791 
-PotEng   =     -4014.7088 E_bond   =         0.5810 E_angle  =         2.8848 
-E_dihed  =         1.4788 E_impro  =         0.0000 E_vdwl   =       800.1760 
-E_coul   =     14691.3438 E_long   =    -19511.1732 Press    =       316.9603 
-Volume   =     11124.1550 
-SHAKE stats (type/ave/delta) on step 2460000
-  2 1.09008 1.94579e-06
-  4 0.945069 0
-  5 1.00007 9.13087e-06
-  6 109.47 0.000666893
----------------- Step  2460000 ----- CPU =   8115.2080 (sec) ----------------
-TotEng   =     -3370.9639 KinEng   =       637.6678 Temp     =       294.3913 
-PotEng   =     -4008.6316 E_bond   =         0.2638 E_angle  =         3.3350 
-E_dihed  =         0.3125 E_impro  =         0.0000 E_vdwl   =       774.3136 
-E_coul   =     14725.1035 E_long   =    -19511.9600 Press    =       117.6711 
-Volume   =     11059.8670 
-SHAKE stats (type/ave/delta) on step 2465000
-  2 1.08991 1.95549e-06
-  4 0.944925 0
-  5 0.999922 1.02331e-05
-  6 109.47 0.00132836
----------------- Step  2465000 ----- CPU =   8132.3133 (sec) ----------------
-TotEng   =     -3366.8485 KinEng   =       647.0079 Temp     =       298.7033 
-PotEng   =     -4013.8564 E_bond   =         1.1491 E_angle  =         4.0375 
-E_dihed  =         1.3499 E_impro  =         0.0000 E_vdwl   =       801.2999 
-E_coul   =     14690.4133 E_long   =    -19512.1062 Press    =       614.5505 
-Volume   =     10728.2922 
-SHAKE stats (type/ave/delta) on step 2470000
-  2 1.08995 1.44445e-06
-  4 0.944952 0
-  5 0.99995 7.35068e-06
-  6 109.47 0.000682224
----------------- Step  2470000 ----- CPU =   8149.4243 (sec) ----------------
-TotEng   =     -3375.8772 KinEng   =       623.0154 Temp     =       287.6267 
-PotEng   =     -3998.8926 E_bond   =         0.2181 E_angle  =         2.7979 
-E_dihed  =         0.7096 E_impro  =         0.0000 E_vdwl   =       731.9710 
-E_coul   =     14777.9898 E_long   =    -19512.5788 Press    =      -566.8376 
-Volume   =     10738.6902 
-SHAKE stats (type/ave/delta) on step 2475000
-  2 1.08989 3.74968e-07
-  4 0.944909 0
-  5 0.999904 4.47089e-06
-  6 109.47 0.000383876
----------------- Step  2475000 ----- CPU =   8166.5004 (sec) ----------------
-TotEng   =     -3292.9305 KinEng   =       684.7539 Temp     =       316.1295 
-PotEng   =     -3977.6843 E_bond   =         0.0105 E_angle  =         6.7287 
-E_dihed  =         1.3178 E_impro  =         0.0000 E_vdwl   =       780.7382 
-E_coul   =     14747.1056 E_long   =    -19513.5851 Press    =       727.4152 
-Volume   =     10784.7593 
-SHAKE stats (type/ave/delta) on step 2480000
-  2 1.08998 3.73106e-07
-  4 0.944986 0
-  5 0.999986 4.70214e-06
-  6 109.47 0.000383575
----------------- Step  2480000 ----- CPU =   8183.1388 (sec) ----------------
-TotEng   =     -3350.4274 KinEng   =       652.5035 Temp     =       301.2405 
-PotEng   =     -4002.9309 E_bond   =         1.9015 E_angle  =         3.0163 
-E_dihed  =         0.2524 E_impro  =         0.0000 E_vdwl   =       767.5293 
-E_coul   =     14738.9808 E_long   =    -19514.6112 Press    =      -395.6791 
-Volume   =     11248.6992 
-SHAKE stats (type/ave/delta) on step 2485000
-  2 1.09004 3.71562e-06
-  4 0.945038 0
-  5 1.00004 1.23622e-05
-  6 109.47 0.00105067
----------------- Step  2485000 ----- CPU =   8199.9814 (sec) ----------------
-TotEng   =     -3380.5684 KinEng   =       649.2651 Temp     =       299.7454 
-PotEng   =     -4029.8335 E_bond   =         0.0238 E_angle  =         8.2512 
-E_dihed  =         0.3770 E_impro  =         0.0000 E_vdwl   =       782.0012 
-E_coul   =     14689.0086 E_long   =    -19509.4954 Press    =       408.8764 
-Volume   =     10606.7760 
-SHAKE stats (type/ave/delta) on step 2490000
-  2 1.09003 1.64952e-06
-  4 0.94503 0
-  5 1.00003 4.7441e-06
-  6 109.47 0.000412265
----------------- Step  2490000 ----- CPU =   8216.6657 (sec) ----------------
-TotEng   =     -3341.5162 KinEng   =       635.5155 Temp     =       293.3976 
-PotEng   =     -3977.0317 E_bond   =         1.2544 E_angle  =         2.9422 
-E_dihed  =         0.8958 E_impro  =         0.0000 E_vdwl   =       731.7283 
-E_coul   =     14798.2964 E_long   =    -19512.1489 Press    =      -576.9018 
-Volume   =     11011.1773 
-SHAKE stats (type/ave/delta) on step 2495000
-  2 1.09002 4.36315e-07
-  4 0.945014 0
-  5 1.00002 3.59312e-06
-  6 109.47 0.000376437
----------------- Step  2495000 ----- CPU =   8233.7625 (sec) ----------------
-TotEng   =     -3334.9487 KinEng   =       628.4278 Temp     =       290.1255 
-PotEng   =     -3963.3764 E_bond   =         0.2841 E_angle  =         7.7271 
-E_dihed  =         0.8288 E_impro  =         0.0000 E_vdwl   =       769.7780 
-E_coul   =     14768.5726 E_long   =    -19510.5671 Press    =      -260.7552 
-Volume   =     11198.0001 
-SHAKE stats (type/ave/delta) on step 2500000
-  2 1.09009 2.55328e-07
-  4 0.945075 0
-  5 1.00008 3.89337e-06
-  6 109.47 0.000390604
----------------- Step  2500000 ----- CPU =   8250.4717 (sec) ----------------
-TotEng   =     -3343.5390 KinEng   =       654.0969 Temp     =       301.9761 
-PotEng   =     -3997.6359 E_bond   =         0.6641 E_angle  =         2.7762 
-E_dihed  =         0.4874 E_impro  =         0.0000 E_vdwl   =       740.9643 
-E_coul   =     14767.2750 E_long   =    -19509.8030 Press    =      -367.9831 
-Volume   =     10840.7313 
-Loop time of 8250.47 on 6 procs for 2500000 steps with 1090 atoms
-
-Pair  time (%) = 4671.19 (56.6173)
-Bond  time (%) = 13.5745 (0.16453)
-Kspce time (%) = 1265.29 (15.336)
-Neigh time (%) = 689.069 (8.35188)
-Comm  time (%) = 581.819 (7.05194)
-Outpt time (%) = 0.104042 (0.00126105)
-Other time (%) = 1029.42 (12.4771)
-
-Nlocal:    181.667 ave 196 max 170 min
-Histogram: 1 1 1 0 0 1 1 0 0 1
-Nghost:    4924.67 ave 4990 max 4854 min
-Histogram: 1 1 0 0 0 1 1 1 0 1
-Neighs:    66098.7 ave 70380 max 62265 min
-Histogram: 1 0 1 1 1 0 0 0 1 1
-
-Total # of neighbors = 396592
-Ave neighs/atom = 363.846
-Ave special neighs/atom = 2.05872
-Neighbor list builds = 206217
-Dangerous builds = 32815
-
-write_restart restart.*.lmp
-PPPM initialization ...
-  G vector (1/distance) = 0.26783
-  grid = 12 12 12
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.0257669
-  estimated relative force accuracy = 7.75963e-05
-  using double precision FFTs
-  3d grid and FFT values/proc = 2717 288
-write_data data.*.lmp
-PPPM initialization ...
-  G vector (1/distance) = 0.26783
-  grid = 12 12 12
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.0257669
-  estimated relative force accuracy = 7.75963e-05
-  using double precision FFTs
-  3d grid and FFT values/proc = 2717 288
diff --git a/examples/USER/fep/CC-CO/fdti10/fdti10.lmp b/examples/USER/fep/CC-CO/fdti10/fdti10.lmp
deleted file mode 100644
index ed0cb2974c..0000000000
--- a/examples/USER/fep/CC-CO/fdti10/fdti10.lmp
+++ /dev/null
@@ -1,22 +0,0 @@
-# Time-averaged data for fix fFEP
-# TimeStep c_cFEP[1] c_cFEP[2]
-125000 0.0632017 0.899723
-250000 0.0561376 0.910429
-375000 0.0471384 0.924277
-500000 0.0349153 0.943416
-625000 0.0244399 0.960071
-750000 0.019451 0.968073
-875000 0.0134728 0.977767
-1000000 0.011723 0.980628
-1125000 0.00945656 0.984351
-1250000 0.00790634 0.986905
-1375000 0.00564311 0.990642
-1500000 0.00376572 0.993753
-1625000 0.00238483 0.996053
-1750000 0.00085649 0.9986
-1875000 -0.000515888 1.0009
-2000000 -0.00151569 1.00257
-2125000 -0.00325174 1.00549
-2250000 -0.00472612 1.00798
-2375000 -0.00578231 1.00976
-2500000 -0.00729864 1.01233
diff --git a/examples/USER/fep/CC-CO/fdti10/in.fdti10.lmp b/examples/USER/fep/CC-CO/fdti10/in.fdti10.lmp
deleted file mode 100644
index 13d710b507..0000000000
--- a/examples/USER/fep/CC-CO/fdti10/in.fdti10.lmp
+++ /dev/null
@@ -1,142 +0,0 @@
-# created by fftool
-
-units real
-boundary p p p
-
-atom_style full
-bond_style harmonic
-angle_style harmonic
-dihedral_style opls
-special_bonds lj/coul 0.0 0.0 0.5
-
-read_data data.1.lmp
-# read_restart restart.*.lmp
-# reset_timestep 0
-
-pair_style hybrid lj/cut/coul/long 10.0 10.0 &
-  lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
-pair_modify tail no
-kspace_style pppm 1.0e-4
-
-pair_coeff    1    1  none  # CO-C CO-C
-pair_coeff    1    2  none  # CO-C CD-
-pair_coeff    1    3  none  # CO-C HD-
-pair_coeff    1    4  none  # CO-C H1-H
-pair_coeff    1    5  none  # CO-C OH-D
-pair_coeff    1    6  none  # CO-C HO-D
-pair_coeff    1    7  lj/cut/coul/long    0.0000   1.0000  # CO-C Hw
-pair_coeff    1    8  lj/cut/coul/long    0.1013   3.3286  # CO-C Ow
-pair_coeff    2    2  none  # CD- CD-
-pair_coeff    2    3  none  # CD- HD-
-pair_coeff    2    4  none  # CD- H1-H
-pair_coeff    2    5  none  # CD- OH-D
-pair_coeff    2    6  none  # CD- HO-D
-pair_coeff    2    7  lj/cut/coul/long/soft    0.0000   1.0000  0.0  # CD- Hw
-pair_coeff    2    8  lj/cut/coul/long/soft    0.1013   3.3286  0.0  # CD- Ow
-pair_coeff    3    3  none  # HD- HD-
-pair_coeff    3    4  lj/cut/coul/long/soft    0.0300   2.5000  0.0  # HD- H1-H
-pair_coeff    3    5  none  # HD- OH-D
-pair_coeff    3    6  none  # HD- HO-D
-pair_coeff    3    7  lj/cut/coul/long/soft    0.0000   1.0000  0.0  # HD- Hw
-pair_coeff    3    8  lj/cut/coul/long/soft    0.0683   2.8131  0.0  # HD- Ow
-pair_coeff    4    4  none  # H1-H H1-H
-pair_coeff    4    5  none  # H1-H OH-D
-pair_coeff    4    6  lj/cut/coul/long/soft    0.0000   1.0000  1.0 # H1-H HO-D
-pair_coeff    4    7  lj/cut/coul/long    0.0000   1.0000  # H1-H Hw
-pair_coeff    4    8  lj/cut/coul/long    0.0683   2.8131  # H1-H Ow
-pair_coeff    5    5  none  # OH-D OH-D
-pair_coeff    5    6  none  # OH-D HO-D
-pair_coeff    5    7  lj/cut/coul/long/soft    0.0000   1.0000  1.0  # OH-D Hw
-pair_coeff    5    8  lj/cut/coul/long/soft    0.1625   3.1427  1.0  # OH-D Ow
-pair_coeff    6    6  none  # HO-D HO-D
-pair_coeff    6    7  lj/cut/coul/long/soft    0.0000   1.0000  1.0  # HO-D Hw
-pair_coeff    6    8  lj/cut/coul/long/soft    0.0000   1.7792  1.0  # HO-D Ow
-pair_coeff    7    7  lj/cut/coul/long    0.0000   1.0000  # Hw Hw
-pair_coeff    7    8  lj/cut/coul/long    0.0000   1.0000  # Hw Ow
-pair_coeff    8    8  lj/cut/coul/long    0.1554   3.1655  # Ow Ow
-
-variable nsteps equal 2500000
-variable nprint equal ${nsteps}/500
-variable ndump equal ${nsteps}/100
-# variable nrestart equal ${nsteps}/10
-
-variable temp equal 300.0
-variable press equal 1.0
-
-neighbor 2.0 bin
-
-timestep 2.0
-
-velocity all create ${temp} 12345
-
-thermo_style multi
-thermo ${nprint}
-
-fix fSHAKE all shake 0.0001 20 ${nprint} b 2 4 5 a 6
-
-fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500
-
-run 250000
-reset_timestep 0
-
-
-variable lambda equal ramp(1.0,0.0)
-variable minusl equal 1.0-v_lambda
-variable q1 equal  0.145*v_lambda-0.180*(1.0-v_lambda)
-variable q2 equal -0.180*(1.0-v_lambda)
-variable q3 equal  0.060*(1.0-v_lambda)
-variable q4 equal  0.040*v_lambda+0.060*(1.0-v_lambda)
-variable q5 equal -0.683*v_lambda
-variable q6 equal  0.418*v_lambda
-
-fix fADAPT all adapt/fep 125000 &
-    pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusl &
-    pair lj/cut/coul/long/soft lambda 3 4 v_minusl &
-    pair lj/cut/coul/long/soft lambda 4 6 v_lambda &
-    pair lj/cut/coul/long/soft lambda 5*6 7*8 v_lambda &
-    atom charge 1 v_q1 &
-    atom charge 2 v_q2 &
-    atom charge 3 v_q3 &
-    atom charge 4 v_q4 &
-    atom charge 5 v_q5 &
-    atom charge 6 v_q6 &
-    after yes
-
-variable dlambda equal -0.002
-variable minusdl equal 0.002
-variable dq1 equal  0.145*v_dlambda+0.180*v_dlambda
-variable dq2 equal  0.180*v_dlambda
-variable dq3 equal -0.060*v_dlambda
-variable dq4 equal  0.040*v_dlambda-0.060*v_dlambda
-variable dq5 equal -0.683*v_dlambda
-variable dq6 equal  0.418*v_dlambda
-
-compute cFEP all fep ${temp} &
-    pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusdl &
-    pair lj/cut/coul/long/soft lambda 3 4 v_minusdl &
-    pair lj/cut/coul/long/soft lambda 4 6 v_dlambda &
-    pair lj/cut/coul/long/soft lambda 5*6 7*8 v_dlambda &
-    atom charge 1 v_dq1 &
-    atom charge 2 v_dq2 &
-    atom charge 3 v_dq3 &
-    atom charge 4 v_dq4 &
-    atom charge 5 v_dq5 &
-    atom charge 6 v_dq6
-
-fix fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fdti10.lmp
-
-# compute cRDF all rdf 100 1 1
-# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector
-
-compute cMSD all msd
-fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
-
-dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
-dump_modify dCONF element C C H H O H H O
-
-# restart ${nrestart} restart.*.lmp
-
-run ${nsteps}
-
-write_restart restart.*.lmp
-write_data data.*.lmp
diff --git a/examples/USER/fep/CC-CO/fdti10/log.lammps b/examples/USER/fep/CC-CO/fdti10/log.lammps
deleted file mode 100644
index bc6b821e3b..0000000000
--- a/examples/USER/fep/CC-CO/fdti10/log.lammps
+++ /dev/null
@@ -1,6321 +0,0 @@
-LAMMPS (12 Apr 2014)
-# created by fftool
-
-units real
-boundary p p p
-
-atom_style full
-bond_style harmonic
-angle_style harmonic
-dihedral_style opls
-special_bonds lj/coul 0.0 0.0 0.5
-
-read_data data.1.lmp
-  orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438)
-  1 by 2 by 3 MPI processor grid
-  reading atoms ...
-  1090 atoms
-  scanning bonds ...
-  1 = max bonds/atom
-  scanning angles ...
-  10 = max angles/atom
-  scanning dihedrals ...
-  12 = max dihedrals/atom
-  reading bonds ...
-  729 bonds
-  reading angles ...
-  377 angles
-  reading dihedrals ...
-  16 dihedrals
-  5 = max # of 1-2 neighbors
-  4 = max # of 1-3 neighbors
-  8 = max # of 1-4 neighbors
-  9 = max # of special neighbors
-# read_restart restart.*.lmp
-# reset_timestep 0
-
-pair_style hybrid lj/cut/coul/long 10.0 10.0   lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
-pair_modify tail no
-kspace_style pppm 1.0e-4
-
-pair_coeff    1    1  none  # CO-C CO-C
-pair_coeff    1    2  none  # CO-C CD-
-pair_coeff    1    3  none  # CO-C HD-
-pair_coeff    1    4  none  # CO-C H1-H
-pair_coeff    1    5  none  # CO-C OH-D
-pair_coeff    1    6  none  # CO-C HO-D
-pair_coeff    1    7  lj/cut/coul/long    0.0000   1.0000  # CO-C Hw
-pair_coeff    1    8  lj/cut/coul/long    0.1013   3.3286  # CO-C Ow
-pair_coeff    2    2  none  # CD- CD-
-pair_coeff    2    3  none  # CD- HD-
-pair_coeff    2    4  none  # CD- H1-H
-pair_coeff    2    5  none  # CD- OH-D
-pair_coeff    2    6  none  # CD- HO-D
-pair_coeff    2    7  lj/cut/coul/long/soft    0.0000   1.0000  0.0  # CD- Hw
-pair_coeff    2    8  lj/cut/coul/long/soft    0.1013   3.3286  0.0  # CD- Ow
-pair_coeff    3    3  none  # HD- HD-
-pair_coeff    3    4  lj/cut/coul/long/soft    0.0300   2.5000  0.0  # HD- H1-H
-pair_coeff    3    5  none  # HD- OH-D
-pair_coeff    3    6  none  # HD- HO-D
-pair_coeff    3    7  lj/cut/coul/long/soft    0.0000   1.0000  0.0  # HD- Hw
-pair_coeff    3    8  lj/cut/coul/long/soft    0.0683   2.8131  0.0  # HD- Ow
-pair_coeff    4    4  none  # H1-H H1-H
-pair_coeff    4    5  none  # H1-H OH-D
-pair_coeff    4    6  lj/cut/coul/long/soft    0.0000   1.0000  1.0 # H1-H HO-D
-pair_coeff    4    7  lj/cut/coul/long    0.0000   1.0000  # H1-H Hw
-pair_coeff    4    8  lj/cut/coul/long    0.0683   2.8131  # H1-H Ow
-pair_coeff    5    5  none  # OH-D OH-D
-pair_coeff    5    6  none  # OH-D HO-D
-pair_coeff    5    7  lj/cut/coul/long/soft    0.0000   1.0000  1.0  # OH-D Hw
-pair_coeff    5    8  lj/cut/coul/long/soft    0.1625   3.1427  1.0  # OH-D Ow
-pair_coeff    6    6  none  # HO-D HO-D
-pair_coeff    6    7  lj/cut/coul/long/soft    0.0000   1.0000  1.0  # HO-D Hw
-pair_coeff    6    8  lj/cut/coul/long/soft    0.0000   1.7792  1.0  # HO-D Ow
-pair_coeff    7    7  lj/cut/coul/long    0.0000   1.0000  # Hw Hw
-pair_coeff    7    8  lj/cut/coul/long    0.0000   1.0000  # Hw Ow
-pair_coeff    8    8  lj/cut/coul/long    0.1554   3.1655  # Ow Ow
-
-variable nsteps equal 2500000
-variable nprint equal ${nsteps}/500
-variable nprint equal 2500000/500
-variable ndump equal ${nsteps}/100
-variable ndump equal 2500000/100
-# variable nrestart equal ${nsteps}/10
-
-variable temp equal 300.0
-variable press equal 1.0
-
-neighbor 2.0 bin
-
-timestep 2.0
-
-velocity all create ${temp} 12345
-velocity all create 300 12345
-
-thermo_style multi
-thermo ${nprint}
-thermo 5000
-
-fix fSHAKE all shake 0.0001 20 ${nprint} b 2 4 5 a 6
-fix fSHAKE all shake 0.0001 20 5000 b 2 4 5 a 6
-  1 = # of size 2 clusters
-  0 = # of size 3 clusters
-  2 = # of size 4 clusters
-  360 = # of frozen angles
-
-fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500
-fix fNPT all npt temp 300 ${temp} 100 iso ${press} ${press} 500
-fix fNPT all npt temp 300 300 100 iso ${press} ${press} 500
-fix fNPT all npt temp 300 300 100 iso 1 ${press} 500
-fix fNPT all npt temp 300 300 100 iso 1 1 500
-
-run 250000
-PPPM initialization ...
-  G vector (1/distance) = 0.270213
-  grid = 15 15 15
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.0169285
-  estimated relative force accuracy = 5.09797e-05
-  using double precision FFTs
-  3d grid and FFT values/proc = 3696 675
-SHAKE stats (type/ave/delta) on step 0
-  2 1.09 4.99625e-06
-  4 0.945001 0
-  5 1 1.58341e-05
-  6 109.47 0.0012593
-Memory usage per processor = 8.7571 Mbytes
----------------- Step        0 ----- CPU =      0.0000 (sec) ----------------
-TotEng   =       707.2365 KinEng   =       973.8306 Temp     =       449.5872 
-PotEng   =      -266.5942 E_bond   =         0.0000 E_angle  =         0.3094 
-E_dihed  =         0.0001 E_impro  =         0.0000 E_vdwl   =      -192.3381 
-E_coul   =     19401.7505 E_long   =    -19476.3160 Press    =      2836.9382 
-Volume   =     19438.0383 
-SHAKE stats (type/ave/delta) on step 5000
-  2 1.09004 1.14114e-07
-  4 0.945034 0
-  5 1.00004 4.56853e-06
-  6 109.47 0.000374186
----------------- Step     5000 ----- CPU =     16.7965 (sec) ----------------
-TotEng   =     -3370.5433 KinEng   =       681.7651 Temp     =       314.7496 
-PotEng   =     -4052.3083 E_bond   =         0.0580 E_angle  =         1.9392 
-E_dihed  =         0.9375 E_impro  =         0.0000 E_vdwl   =       774.2160 
-E_coul   =     14848.6798 E_long   =    -19678.1389 Press    =       238.7204 
-Volume   =     10912.0286 
-SHAKE stats (type/ave/delta) on step 10000
-  2 1.09001 1.37824e-06
-  4 0.945008 0
-  5 1.00001 5.50137e-06
-  6 109.47 0.000541084
----------------- Step    10000 ----- CPU =     34.2396 (sec) ----------------
-TotEng   =     -3353.6198 KinEng   =       665.2337 Temp     =       307.1176 
-PotEng   =     -4018.8535 E_bond   =         0.7572 E_angle  =         2.1829 
-E_dihed  =         2.4095 E_impro  =         0.0000 E_vdwl   =       795.8629 
-E_coul   =     14859.5486 E_long   =    -19679.6146 Press    =       877.3928 
-Volume   =     10808.1035 
-SHAKE stats (type/ave/delta) on step 15000
-  2 1.09004 2.04066e-06
-  4 0.945034 0
-  5 1.00004 7.55143e-06
-  6 109.47 0.00056449
----------------- Step    15000 ----- CPU =     51.7257 (sec) ----------------
-TotEng   =     -3370.0796 KinEng   =       658.0987 Temp     =       303.8236 
-PotEng   =     -4028.1784 E_bond   =         0.3944 E_angle  =         1.5020 
-E_dihed  =         0.2649 E_impro  =         0.0000 E_vdwl   =       766.9618 
-E_coul   =     14881.9880 E_long   =    -19679.2895 Press    =       167.1445 
-Volume   =     10924.5987 
-SHAKE stats (type/ave/delta) on step 20000
-  2 1.08997 1.17664e-07
-  4 0.944976 0
-  5 0.999976 4.90604e-06
-  6 109.47 0.000396653
----------------- Step    20000 ----- CPU =     69.3604 (sec) ----------------
-TotEng   =     -3401.0695 KinEng   =       623.3932 Temp     =       287.8011 
-PotEng   =     -4024.4627 E_bond   =         0.2185 E_angle  =         3.5054 
-E_dihed  =         0.0830 E_impro  =         0.0000 E_vdwl   =       748.2341 
-E_coul   =     14902.0667 E_long   =    -19678.5704 Press    =      -524.4047 
-Volume   =     11134.1884 
-SHAKE stats (type/ave/delta) on step 25000
-  2 1.09007 3.25829e-07
-  4 0.945061 0
-  5 1.00007 5.56446e-06
-  6 109.47 0.000403311
----------------- Step    25000 ----- CPU =     86.8277 (sec) ----------------
-TotEng   =     -3330.5598 KinEng   =       657.7085 Temp     =       303.6434 
-PotEng   =     -3988.2683 E_bond   =         0.1684 E_angle  =         1.5001 
-E_dihed  =         0.7703 E_impro  =         0.0000 E_vdwl   =       758.2467 
-E_coul   =     14930.0586 E_long   =    -19679.0123 Press    =       235.5551 
-Volume   =     10909.6977 
-SHAKE stats (type/ave/delta) on step 30000
-  2 1.09005 5.07508e-07
-  4 0.945047 0
-  5 1.00005 6.3311e-06
-  6 109.47 0.000580825
----------------- Step    30000 ----- CPU =    104.2263 (sec) ----------------
-TotEng   =     -3361.2586 KinEng   =       685.7544 Temp     =       316.5913 
-PotEng   =     -4047.0129 E_bond   =         1.1723 E_angle  =         2.7444 
-E_dihed  =         0.9695 E_impro  =         0.0000 E_vdwl   =       722.3287 
-E_coul   =     14903.8865 E_long   =    -19678.1144 Press    =      -771.0808 
-Volume   =     10977.6640 
-SHAKE stats (type/ave/delta) on step 35000
-  2 1.08995 3.077e-06
-  4 0.944951 0
-  5 0.99995 1.92791e-05
-  6 109.47 0.00167988
----------------- Step    35000 ----- CPU =    121.6945 (sec) ----------------
-TotEng   =     -3405.6938 KinEng   =       676.9836 Temp     =       312.5421 
-PotEng   =     -4082.6774 E_bond   =         0.3970 E_angle  =         3.6982 
-E_dihed  =         0.1596 E_impro  =         0.0000 E_vdwl   =       770.8501 
-E_coul   =     14818.3915 E_long   =    -19676.1738 Press    =      -565.7203 
-Volume   =     11128.4329 
-SHAKE stats (type/ave/delta) on step 40000
-  2 1.09005 1.69232e-07
-  4 0.945045 0
-  5 1.00005 4.55912e-06
-  6 109.47 0.000448454
----------------- Step    40000 ----- CPU =    139.1039 (sec) ----------------
-TotEng   =     -3436.3604 KinEng   =       642.0759 Temp     =       296.4263 
-PotEng   =     -4078.4362 E_bond   =         0.0920 E_angle  =         2.5422 
-E_dihed  =         0.2410 E_impro  =         0.0000 E_vdwl   =       810.5892 
-E_coul   =     14786.3204 E_long   =    -19678.2211 Press    =       529.1474 
-Volume   =     10888.8417 
-SHAKE stats (type/ave/delta) on step 45000
-  2 1.08987 3.62556e-06
-  4 0.944885 0
-  5 0.999879 1.17496e-05
-  6 109.47 0.0014101
----------------- Step    45000 ----- CPU =    156.9204 (sec) ----------------
-TotEng   =     -3416.3816 KinEng   =       635.7347 Temp     =       293.4988 
-PotEng   =     -4052.1163 E_bond   =         0.2405 E_angle  =         3.9894 
-E_dihed  =         0.7364 E_impro  =         0.0000 E_vdwl   =       849.6695 
-E_coul   =     14771.5891 E_long   =    -19678.3412 Press    =      1457.7171 
-Volume   =     10940.4680 
-SHAKE stats (type/ave/delta) on step 50000
-  2 1.08993 1.62991e-06
-  4 0.944937 0
-  5 0.999934 7.55404e-06
-  6 109.47 0.000657302
----------------- Step    50000 ----- CPU =    174.7221 (sec) ----------------
-TotEng   =     -3380.3963 KinEng   =       659.9989 Temp     =       304.7009 
-PotEng   =     -4040.3952 E_bond   =         0.4936 E_angle  =         5.7515 
-E_dihed  =         0.1752 E_impro  =         0.0000 E_vdwl   =       780.9137 
-E_coul   =     14850.8056 E_long   =    -19678.5349 Press    =       402.7908 
-Volume   =     10892.6818 
-SHAKE stats (type/ave/delta) on step 55000
-  2 1.09001 4.71298e-07
-  4 0.945008 0
-  5 1.00001 5.18491e-06
-  6 109.47 0.000575356
----------------- Step    55000 ----- CPU =    192.8202 (sec) ----------------
-TotEng   =     -3326.1940 KinEng   =       672.5077 Temp     =       310.4758 
-PotEng   =     -3998.7017 E_bond   =         0.5501 E_angle  =         4.3579 
-E_dihed  =         0.3021 E_impro  =         0.0000 E_vdwl   =       771.9676 
-E_coul   =     14903.2938 E_long   =    -19679.1731 Press    =       516.9554 
-Volume   =     10822.4659 
-SHAKE stats (type/ave/delta) on step 60000
-  2 1.08988 6.17482e-07
-  4 0.944901 0
-  5 0.999894 4.42888e-06
-  6 109.47 0.000491596
----------------- Step    60000 ----- CPU =    210.0005 (sec) ----------------
-TotEng   =     -3353.1872 KinEng   =       691.6196 Temp     =       319.2991 
-PotEng   =     -4044.8068 E_bond   =         0.3393 E_angle  =         2.3943 
-E_dihed  =         0.0470 E_impro  =         0.0000 E_vdwl   =       751.1859 
-E_coul   =     14879.9458 E_long   =    -19678.7192 Press    =      -512.3628 
-Volume   =     11040.3273 
-SHAKE stats (type/ave/delta) on step 65000
-  2 1.09016 1.11793e-06
-  4 0.945139 0
-  5 1.00015 4.97862e-06
-  6 109.47 0.000419115
----------------- Step    65000 ----- CPU =    227.4557 (sec) ----------------
-TotEng   =     -3332.8908 KinEng   =       661.0783 Temp     =       305.1992 
-PotEng   =     -3993.9691 E_bond   =         0.7158 E_angle  =         4.0135 
-E_dihed  =         2.1156 E_impro  =         0.0000 E_vdwl   =       742.7205 
-E_coul   =     14935.2639 E_long   =    -19678.7983 Press    =       108.9533 
-Volume   =     10914.8178 
-SHAKE stats (type/ave/delta) on step 70000
-  2 1.09002 1.74316e-06
-  4 0.945019 0
-  5 1.00002 6.9477e-06
-  6 109.47 0.00065268
----------------- Step    70000 ----- CPU =    245.2264 (sec) ----------------
-TotEng   =     -3392.9056 KinEng   =       639.1123 Temp     =       295.0582 
-PotEng   =     -4032.0179 E_bond   =         1.0680 E_angle  =         3.8199 
-E_dihed  =         0.6039 E_impro  =         0.0000 E_vdwl   =       742.3744 
-E_coul   =     14899.8491 E_long   =    -19679.7331 Press    =      -537.0674 
-Volume   =     10970.0037 
-SHAKE stats (type/ave/delta) on step 75000
-  2 1.08997 1.45274e-06
-  4 0.944974 0
-  5 0.999973 6.99604e-06
-  6 109.47 0.000769632
----------------- Step    75000 ----- CPU =    263.2085 (sec) ----------------
-TotEng   =     -3410.2013 KinEng   =       647.9139 Temp     =       299.1216 
-PotEng   =     -4058.1152 E_bond   =         0.4350 E_angle  =         5.3221 
-E_dihed  =         0.5104 E_impro  =         0.0000 E_vdwl   =       737.2997 
-E_coul   =     14878.4904 E_long   =    -19680.1728 Press    =      -914.2473 
-Volume   =     10870.3732 
-SHAKE stats (type/ave/delta) on step 80000
-  2 1.09023 9.66104e-07
-  4 0.945201 0
-  5 1.00021 4.42375e-06
-  6 109.47 0.000500809
----------------- Step    80000 ----- CPU =    281.2899 (sec) ----------------
-TotEng   =     -3346.0921 KinEng   =       640.5121 Temp     =       295.7044 
-PotEng   =     -3986.6043 E_bond   =         0.1080 E_angle  =         3.9074 
-E_dihed  =         0.0696 E_impro  =         0.0000 E_vdwl   =       792.1240 
-E_coul   =     14896.8474 E_long   =    -19679.6607 Press    =       580.8765 
-Volume   =     11142.0237 
-SHAKE stats (type/ave/delta) on step 85000
-  2 1.09001 1.50957e-06
-  4 0.94501 0
-  5 1.00001 7.61529e-06
-  6 109.47 0.000574453
----------------- Step    85000 ----- CPU =    299.0042 (sec) ----------------
-TotEng   =     -3369.6487 KinEng   =       653.3392 Temp     =       301.6263 
-PotEng   =     -4022.9878 E_bond   =         0.0231 E_angle  =         3.9558 
-E_dihed  =         0.6488 E_impro  =         0.0000 E_vdwl   =       793.7442 
-E_coul   =     14859.8728 E_long   =    -19681.2325 Press    =       265.3427 
-Volume   =     11073.3519 
-SHAKE stats (type/ave/delta) on step 90000
-  2 1.08993 1.1874e-06
-  4 0.944938 0
-  5 0.999935 9.454e-06
-  6 109.47 0.00108997
----------------- Step    90000 ----- CPU =    316.6406 (sec) ----------------
-TotEng   =     -3387.0203 KinEng   =       643.0867 Temp     =       296.8930 
-PotEng   =     -4030.1070 E_bond   =         0.6538 E_angle  =         2.8844 
-E_dihed  =         0.0780 E_impro  =         0.0000 E_vdwl   =       782.1617 
-E_coul   =     14862.0302 E_long   =    -19677.9150 Press    =       394.3187 
-Volume   =     10851.2465 
-SHAKE stats (type/ave/delta) on step 95000
-  2 1.09019 3.65275e-06
-  4 0.945162 0
-  5 1.00017 1.24164e-05
-  6 109.47 0.00108946
----------------- Step    95000 ----- CPU =    334.2679 (sec) ----------------
-TotEng   =     -3405.3808 KinEng   =       621.7656 Temp     =       287.0497 
-PotEng   =     -4027.1463 E_bond   =         0.7041 E_angle  =         4.0469 
-E_dihed  =         1.0214 E_impro  =         0.0000 E_vdwl   =       699.5093 
-E_coul   =     14945.7400 E_long   =    -19678.1680 Press    =     -1640.3518 
-Volume   =     11098.4795 
-SHAKE stats (type/ave/delta) on step 100000
-  2 1.09002 2.87564e-06
-  4 0.945019 0
-  5 1.00002 1.06407e-05
-  6 109.47 0.000741985
----------------- Step   100000 ----- CPU =    352.1467 (sec) ----------------
-TotEng   =     -3317.6701 KinEng   =       662.3375 Temp     =       305.7805 
-PotEng   =     -3980.0076 E_bond   =         0.3498 E_angle  =         5.3440 
-E_dihed  =         1.3028 E_impro  =         0.0000 E_vdwl   =       771.6363 
-E_coul   =     14919.0201 E_long   =    -19677.6607 Press    =       204.1576 
-Volume   =     11213.7083 
-SHAKE stats (type/ave/delta) on step 105000
-  2 1.08988 6.8305e-07
-  4 0.944898 0
-  5 0.999893 3.89379e-06
-  6 109.47 0.000430874
----------------- Step   105000 ----- CPU =    369.9646 (sec) ----------------
-TotEng   =     -3400.9329 KinEng   =       679.2503 Temp     =       313.5886 
-PotEng   =     -4080.1832 E_bond   =         0.0554 E_angle  =         2.9049 
-E_dihed  =         0.6487 E_impro  =         0.0000 E_vdwl   =       753.6910 
-E_coul   =     14842.7393 E_long   =    -19680.2224 Press    =      -424.5376 
-Volume   =     10823.8496 
-SHAKE stats (type/ave/delta) on step 110000
-  2 1.08991 6.42315e-07
-  4 0.944923 0
-  5 0.99992 5.1481e-06
-  6 109.47 0.000387394
----------------- Step   110000 ----- CPU =    387.3826 (sec) ----------------
-TotEng   =     -3415.5543 KinEng   =       659.2765 Temp     =       304.3674 
-PotEng   =     -4074.8308 E_bond   =         0.3955 E_angle  =         4.4507 
-E_dihed  =         1.0002 E_impro  =         0.0000 E_vdwl   =       793.0155 
-E_coul   =     14805.8938 E_long   =    -19679.5865 Press    =       522.8773 
-Volume   =     10733.2968 
-SHAKE stats (type/ave/delta) on step 115000
-  2 1.08994 1.62461e-06
-  4 0.944949 0
-  5 0.999948 3.99798e-06
-  6 109.47 0.000382443
----------------- Step   115000 ----- CPU =    404.6908 (sec) ----------------
-TotEng   =     -3365.4275 KinEng   =       659.1566 Temp     =       304.3120 
-PotEng   =     -4024.5841 E_bond   =         0.8271 E_angle  =         5.1121 
-E_dihed  =         0.2809 E_impro  =         0.0000 E_vdwl   =       724.2248 
-E_coul   =     14925.4846 E_long   =    -19680.5137 Press    =      -230.9639 
-Volume   =     10667.8894 
-SHAKE stats (type/ave/delta) on step 120000
-  2 1.0899 2.41089e-06
-  4 0.94491 0
-  5 0.999904 6.1217e-06
-  6 109.47 0.000575643
----------------- Step   120000 ----- CPU =    422.2592 (sec) ----------------
-TotEng   =     -3333.5945 KinEng   =       641.7605 Temp     =       296.2808 
-PotEng   =     -3975.3550 E_bond   =         0.3130 E_angle  =         3.5134 
-E_dihed  =         0.2318 E_impro  =         0.0000 E_vdwl   =       768.4836 
-E_coul   =     14931.2606 E_long   =    -19679.1574 Press    =         2.5714 
-Volume   =     11284.7739 
-SHAKE stats (type/ave/delta) on step 125000
-  2 1.08994 9.26425e-07
-  4 0.944952 0
-  5 0.99995 4.24635e-06
-  6 109.47 0.000452096
----------------- Step   125000 ----- CPU =    439.8492 (sec) ----------------
-TotEng   =     -3398.8582 KinEng   =       649.1728 Temp     =       299.7028 
-PotEng   =     -4048.0310 E_bond   =         0.4903 E_angle  =         2.6877 
-E_dihed  =         1.9020 E_impro  =         0.0000 E_vdwl   =       783.9751 
-E_coul   =     14842.0943 E_long   =    -19679.1804 Press    =       124.3555 
-Volume   =     10975.4799 
-SHAKE stats (type/ave/delta) on step 130000
-  2 1.09009 1.3303e-06
-  4 0.94508 0
-  5 1.00008 7.41383e-06
-  6 109.47 0.000628994
----------------- Step   130000 ----- CPU =    457.8737 (sec) ----------------
-TotEng   =     -3361.5977 KinEng   =       663.2104 Temp     =       306.1835 
-PotEng   =     -4024.8081 E_bond   =         0.0522 E_angle  =         1.5357 
-E_dihed  =         0.1103 E_impro  =         0.0000 E_vdwl   =       767.8264 
-E_coul   =     14887.1415 E_long   =    -19681.4741 Press    =       -95.8835 
-Volume   =     11162.2650 
-SHAKE stats (type/ave/delta) on step 135000
-  2 1.09004 1.36592e-06
-  4 0.945032 0
-  5 1.00004 5.89874e-06
-  6 109.47 0.000616657
----------------- Step   135000 ----- CPU =    475.3260 (sec) ----------------
-TotEng   =     -3353.7720 KinEng   =       701.5467 Temp     =       323.8822 
-PotEng   =     -4055.3187 E_bond   =         0.3483 E_angle  =         6.2627 
-E_dihed  =         0.1317 E_impro  =         0.0000 E_vdwl   =       793.0862 
-E_coul   =     14824.8835 E_long   =    -19680.0311 Press    =       299.8792 
-Volume   =     10889.3448 
-SHAKE stats (type/ave/delta) on step 140000
-  2 1.08998 3.57472e-07
-  4 0.944984 0
-  5 0.999984 4.62048e-06
-  6 109.47 0.0004024
----------------- Step   140000 ----- CPU =    493.5585 (sec) ----------------
-TotEng   =     -3376.9494 KinEng   =       665.6295 Temp     =       307.3003 
-PotEng   =     -4042.5789 E_bond   =         1.7326 E_angle  =         5.6703 
-E_dihed  =         0.3621 E_impro  =         0.0000 E_vdwl   =       748.2435 
-E_coul   =     14881.0767 E_long   =    -19679.6641 Press    =      -894.2090 
-Volume   =     11081.5091 
-SHAKE stats (type/ave/delta) on step 145000
-  2 1.09001 1.83552e-07
-  4 0.945005 0
-  5 1.00001 4.21105e-06
-  6 109.47 0.000379035
----------------- Step   145000 ----- CPU =    511.4521 (sec) ----------------
-TotEng   =     -3444.2276 KinEng   =       617.4227 Temp     =       285.0448 
-PotEng   =     -4061.6503 E_bond   =         0.1431 E_angle  =         4.2950 
-E_dihed  =         2.2080 E_impro  =         0.0000 E_vdwl   =       737.6653 
-E_coul   =     14872.9891 E_long   =    -19678.9508 Press    =     -1116.4856 
-Volume   =     11039.2753 
-SHAKE stats (type/ave/delta) on step 150000
-  2 1.08994 1.62933e-06
-  4 0.944945 0
-  5 0.999941 5.20956e-06
-  6 109.47 0.000515707
----------------- Step   150000 ----- CPU =    529.3121 (sec) ----------------
-TotEng   =     -3357.0067 KinEng   =       667.0218 Temp     =       307.9431 
-PotEng   =     -4024.0285 E_bond   =         0.7096 E_angle  =         2.1300 
-E_dihed  =         0.9500 E_impro  =         0.0000 E_vdwl   =       774.3203 
-E_coul   =     14875.2029 E_long   =    -19677.3413 Press    =      -152.7906 
-Volume   =     11168.3433 
-SHAKE stats (type/ave/delta) on step 155000
-  2 1.09 3.46282e-06
-  4 0.945002 0
-  5 1 1.19795e-05
-  6 109.47 0.00111156
----------------- Step   155000 ----- CPU =    546.8886 (sec) ----------------
-TotEng   =     -3412.5057 KinEng   =       606.6542 Temp     =       280.0733 
-PotEng   =     -4019.1599 E_bond   =         0.6208 E_angle  =         4.7396 
-E_dihed  =         0.1950 E_impro  =         0.0000 E_vdwl   =       762.0778 
-E_coul   =     14891.9248 E_long   =    -19678.7179 Press    =      -206.7397 
-Volume   =     10872.3250 
-SHAKE stats (type/ave/delta) on step 160000
-  2 1.09012 3.57265e-06
-  4 0.945103 0
-  5 1.00011 9.07035e-06
-  6 109.47 0.000727621
----------------- Step   160000 ----- CPU =    564.6449 (sec) ----------------
-TotEng   =     -3442.3200 KinEng   =       654.7367 Temp     =       302.2715 
-PotEng   =     -4097.0567 E_bond   =         1.1854 E_angle  =         6.7271 
-E_dihed  =         0.2155 E_impro  =         0.0000 E_vdwl   =       813.9756 
-E_coul   =     14760.6780 E_long   =    -19679.8383 Press    =       518.7008 
-Volume   =     10900.1262 
-SHAKE stats (type/ave/delta) on step 165000
-  2 1.09014 1.10871e-06
-  4 0.945119 0
-  5 1.00013 5.5195e-06
-  6 109.47 0.000496
----------------- Step   165000 ----- CPU =    582.2072 (sec) ----------------
-TotEng   =     -3447.9083 KinEng   =       628.6902 Temp     =       290.2466 
-PotEng   =     -4076.5984 E_bond   =         2.8230 E_angle  =         7.7679 
-E_dihed  =         0.6893 E_impro  =         0.0000 E_vdwl   =       796.0285 
-E_coul   =     14796.4053 E_long   =    -19680.3125 Press    =       474.1089 
-Volume   =     10633.4686 
-SHAKE stats (type/ave/delta) on step 170000
-  2 1.09002 7.95576e-06
-  4 0.94502 0
-  5 1.00002 9.42363e-06
-  6 109.47 0.000882401
----------------- Step   170000 ----- CPU =    599.8046 (sec) ----------------
-TotEng   =     -3362.2620 KinEng   =       650.8056 Temp     =       300.4566 
-PotEng   =     -4013.0676 E_bond   =         1.1295 E_angle  =         6.0918 
-E_dihed  =         0.5802 E_impro  =         0.0000 E_vdwl   =       790.1608 
-E_coul   =     14865.2425 E_long   =    -19676.2724 Press    =       454.1547 
-Volume   =     11039.6944 
-SHAKE stats (type/ave/delta) on step 175000
-  2 1.08991 1.80775e-06
-  4 0.944922 0
-  5 0.999915 1.05523e-05
-  6 109.47 0.000855367
----------------- Step   175000 ----- CPU =    617.1649 (sec) ----------------
-TotEng   =     -3415.5327 KinEng   =       617.5998 Temp     =       285.1265 
-PotEng   =     -4033.1325 E_bond   =         0.7719 E_angle  =         6.6885 
-E_dihed  =         0.0885 E_impro  =         0.0000 E_vdwl   =       772.7911 
-E_coul   =     14867.5204 E_long   =    -19680.9930 Press    =       185.2958 
-Volume   =     10873.7788 
-SHAKE stats (type/ave/delta) on step 180000
-  2 1.09005 1.02449e-06
-  4 0.945041 0
-  5 1.00004 6.72001e-06
-  6 109.47 0.000532649
----------------- Step   180000 ----- CPU =    634.4123 (sec) ----------------
-TotEng   =     -3405.4634 KinEng   =       629.5510 Temp     =       290.6440 
-PotEng   =     -4035.0144 E_bond   =         0.4549 E_angle  =         3.8585 
-E_dihed  =         0.0783 E_impro  =         0.0000 E_vdwl   =       754.8693 
-E_coul   =     14885.4338 E_long   =    -19679.7091 Press    =       -45.7710 
-Volume   =     10930.3090 
-SHAKE stats (type/ave/delta) on step 185000
-  2 1.08999 1.61792e-07
-  4 0.944993 0
-  5 0.999994 3.95247e-06
-  6 109.47 0.000374766
----------------- Step   185000 ----- CPU =    651.4768 (sec) ----------------
-TotEng   =     -3366.8262 KinEng   =       680.7642 Temp     =       314.2875 
-PotEng   =     -4047.5903 E_bond   =         0.0888 E_angle  =         3.6315 
-E_dihed  =         0.9745 E_impro  =         0.0000 E_vdwl   =       725.5970 
-E_coul   =     14899.7246 E_long   =    -19677.6067 Press    =      -910.5542 
-Volume   =     11034.6726 
-SHAKE stats (type/ave/delta) on step 190000
-  2 1.09002 4.83588e-07
-  4 0.945017 0
-  5 1.00002 4.63054e-06
-  6 109.47 0.000409906
----------------- Step   190000 ----- CPU =    668.8879 (sec) ----------------
-TotEng   =     -3408.8954 KinEng   =       647.2054 Temp     =       298.7945 
-PotEng   =     -4056.1008 E_bond   =         0.2091 E_angle  =         1.9409 
-E_dihed  =         0.0583 E_impro  =         0.0000 E_vdwl   =       818.0770 
-E_coul   =     14800.7001 E_long   =    -19677.0862 Press    =       899.6857 
-Volume   =     10882.5782 
-SHAKE stats (type/ave/delta) on step 195000
-  2 1.09004 3.30249e-06
-  4 0.945034 0
-  5 1.00004 1.36852e-05
-  6 109.47 0.00128049
----------------- Step   195000 ----- CPU =    685.9285 (sec) ----------------
-TotEng   =     -3387.2321 KinEng   =       644.6736 Temp     =       297.6256 
-PotEng   =     -4031.9057 E_bond   =         0.0523 E_angle  =         2.4400 
-E_dihed  =         0.6184 E_impro  =         0.0000 E_vdwl   =       800.9492 
-E_coul   =     14844.0924 E_long   =    -19680.0580 Press    =      1111.9497 
-Volume   =     10756.4549 
-SHAKE stats (type/ave/delta) on step 200000
-  2 1.0901 4.7709e-07
-  4 0.945086 0
-  5 1.00009 3.71314e-06
-  6 109.47 0.000412903
----------------- Step   200000 ----- CPU =    703.0949 (sec) ----------------
-TotEng   =     -3390.5204 KinEng   =       657.8433 Temp     =       303.7057 
-PotEng   =     -4048.3637 E_bond   =         0.3886 E_angle  =         2.5389 
-E_dihed  =         0.4860 E_impro  =         0.0000 E_vdwl   =       763.5441 
-E_coul   =     14862.3584 E_long   =    -19677.6797 Press    =      -260.1109 
-Volume   =     10883.9437 
-SHAKE stats (type/ave/delta) on step 205000
-  2 1.08992 2.75455e-08
-  4 0.944931 0
-  5 0.999927 4.1176e-06
-  6 109.47 0.000365185
----------------- Step   205000 ----- CPU =    719.9977 (sec) ----------------
-TotEng   =     -3405.4935 KinEng   =       638.0337 Temp     =       294.5602 
-PotEng   =     -4043.5272 E_bond   =         2.1666 E_angle  =         1.6117 
-E_dihed  =         0.4198 E_impro  =         0.0000 E_vdwl   =       765.0667 
-E_coul   =     14866.6868 E_long   =    -19679.4789 Press    =      -437.3268 
-Volume   =     11248.1408 
-SHAKE stats (type/ave/delta) on step 210000
-  2 1.08988 1.59261e-07
-  4 0.944893 0
-  5 0.999888 4.38502e-06
-  6 109.47 0.000377761
----------------- Step   210000 ----- CPU =    737.0467 (sec) ----------------
-TotEng   =     -3402.5641 KinEng   =       643.5148 Temp     =       297.0907 
-PotEng   =     -4046.0789 E_bond   =         0.0401 E_angle  =         3.9927 
-E_dihed  =         0.1975 E_impro  =         0.0000 E_vdwl   =       771.7917 
-E_coul   =     14860.3886 E_long   =    -19682.4894 Press    =       268.3055 
-Volume   =     10651.2015 
-SHAKE stats (type/ave/delta) on step 215000
-  2 1.08994 2.36753e-06
-  4 0.944952 0
-  5 0.99995 5.06539e-06
-  6 109.47 0.000495506
----------------- Step   215000 ----- CPU =    754.4070 (sec) ----------------
-TotEng   =     -3403.6871 KinEng   =       644.9038 Temp     =       297.7319 
-PotEng   =     -4048.5909 E_bond   =         0.0145 E_angle  =         2.9421 
-E_dihed  =         0.2275 E_impro  =         0.0000 E_vdwl   =       803.2648 
-E_coul   =     14824.1094 E_long   =    -19679.1491 Press    =       837.1510 
-Volume   =     10809.3395 
-SHAKE stats (type/ave/delta) on step 220000
-  2 1.09014 1.69177e-06
-  4 0.945121 0
-  5 1.00013 8.74973e-06
-  6 109.47 0.000510027
----------------- Step   220000 ----- CPU =    771.3758 (sec) ----------------
-TotEng   =     -3395.6248 KinEng   =       673.6868 Temp     =       311.0201 
-PotEng   =     -4069.3116 E_bond   =         0.2574 E_angle  =         4.8336 
-E_dihed  =         0.3540 E_impro  =         0.0000 E_vdwl   =       815.8232 
-E_coul   =     14789.8344 E_long   =    -19680.4142 Press    =       807.1278 
-Volume   =     10879.3886 
-SHAKE stats (type/ave/delta) on step 225000
-  2 1.09003 2.07385e-06
-  4 0.945027 0
-  5 1.00003 8.03965e-06
-  6 109.47 0.000749923
----------------- Step   225000 ----- CPU =    788.2947 (sec) ----------------
-TotEng   =     -3386.6100 KinEng   =       646.2776 Temp     =       298.3661 
-PotEng   =     -4032.8876 E_bond   =         0.3104 E_angle  =         4.4186 
-E_dihed  =         2.7428 E_impro  =         0.0000 E_vdwl   =       773.0465 
-E_coul   =     14866.9309 E_long   =    -19680.3368 Press    =      -275.7268 
-Volume   =     11036.7899 
-SHAKE stats (type/ave/delta) on step 230000
-  2 1.09 1.72393e-06
-  4 0.944995 0
-  5 0.999999 8.84518e-06
-  6 109.47 0.000648724
----------------- Step   230000 ----- CPU =    805.5397 (sec) ----------------
-TotEng   =     -3324.3877 KinEng   =       668.8828 Temp     =       308.8023 
-PotEng   =     -3993.2705 E_bond   =         0.7302 E_angle  =         6.3050 
-E_dihed  =         3.0362 E_impro  =         0.0000 E_vdwl   =       768.4122 
-E_coul   =     14906.6731 E_long   =    -19678.4272 Press    =       214.7781 
-Volume   =     10958.6237 
-SHAKE stats (type/ave/delta) on step 235000
-  2 1.09 6.35971e-07
-  4 0.944999 0
-  5 1 4.94025e-06
-  6 109.47 0.000437698
----------------- Step   235000 ----- CPU =    822.9376 (sec) ----------------
-TotEng   =     -3431.5096 KinEng   =       646.9155 Temp     =       298.6607 
-PotEng   =     -4078.4251 E_bond   =         0.2260 E_angle  =         2.4622 
-E_dihed  =         0.0859 E_impro  =         0.0000 E_vdwl   =       824.6293 
-E_coul   =     14774.4444 E_long   =    -19680.2730 Press    =       717.3011 
-Volume   =     10846.1257 
-SHAKE stats (type/ave/delta) on step 240000
-  2 1.09004 3.24862e-07
-  4 0.945036 9.99201e-16
-  5 1.00004 6.01158e-06
-  6 109.47 0.000443372
----------------- Step   240000 ----- CPU =    840.2834 (sec) ----------------
-TotEng   =     -3383.5206 KinEng   =       626.1945 Temp     =       289.0944 
-PotEng   =     -4009.7151 E_bond   =         0.6139 E_angle  =         1.9812 
-E_dihed  =         0.3877 E_impro  =         0.0000 E_vdwl   =       768.3374 
-E_coul   =     14899.3321 E_long   =    -19680.3675 Press    =       253.9096 
-Volume   =     10884.3617 
-SHAKE stats (type/ave/delta) on step 245000
-  2 1.09005 1.97825e-07
-  4 0.945045 0
-  5 1.00005 3.73757e-06
-  6 109.47 0.00036956
----------------- Step   245000 ----- CPU =    857.5158 (sec) ----------------
-TotEng   =     -3404.2596 KinEng   =       635.4030 Temp     =       293.3457 
-PotEng   =     -4039.6626 E_bond   =         1.3460 E_angle  =         3.5597 
-E_dihed  =         0.5988 E_impro  =         0.0000 E_vdwl   =       728.4160 
-E_coul   =     14906.5178 E_long   =    -19680.1009 Press    =     -1330.9082 
-Volume   =     11179.9859 
-SHAKE stats (type/ave/delta) on step 250000
-  2 1.09004 1.15798e-06
-  4 0.945037 0
-  5 1.00004 6.57544e-06
-  6 109.47 0.000540051
----------------- Step   250000 ----- CPU =    874.9361 (sec) ----------------
-TotEng   =     -3391.5006 KinEng   =       636.1827 Temp     =       293.7057 
-PotEng   =     -4027.6833 E_bond   =         1.7934 E_angle  =         3.3378 
-E_dihed  =         0.5443 E_impro  =         0.0000 E_vdwl   =       793.1506 
-E_coul   =     14852.5141 E_long   =    -19679.0236 Press    =       576.4344 
-Volume   =     10743.4084 
-Loop time of 874.936 on 6 procs for 250000 steps with 1090 atoms
-
-Pair  time (%) = 426.696 (48.7688)
-Bond  time (%) = 1.3812 (0.157863)
-Kspce time (%) = 141.028 (16.1186)
-Neigh time (%) = 68.4157 (7.81951)
-Comm  time (%) = 78.2424 (8.94264)
-Outpt time (%) = 0.00309499 (0.000353739)
-Other time (%) = 159.17 (18.1922)
-
-Nlocal:    181.667 ave 191 max 172 min
-Histogram: 1 0 0 0 2 2 0 0 0 1
-Nghost:    4970.5 ave 5028 max 4929 min
-Histogram: 1 2 0 1 0 0 0 0 1 1
-Neighs:    66688.2 ave 69925 max 63706 min
-Histogram: 1 2 0 0 0 1 0 0 0 2
-
-Total # of neighbors = 400129
-Ave neighs/atom = 367.091
-Ave special neighs/atom = 2.05872
-Neighbor list builds = 20583
-Dangerous builds = 3217
-reset_timestep 0
-
-
-variable lambda equal ramp(1.0,0.0)
-variable minusl equal 1.0-v_lambda
-variable q1 equal  0.145*v_lambda-0.180*(1.0-v_lambda)
-variable q2 equal -0.180*(1.0-v_lambda)
-variable q3 equal  0.060*(1.0-v_lambda)
-variable q4 equal  0.040*v_lambda+0.060*(1.0-v_lambda)
-variable q5 equal -0.683*v_lambda
-variable q6 equal  0.418*v_lambda
-
-fix fADAPT all adapt/fep 125000     pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusl     pair lj/cut/coul/long/soft lambda 3 4 v_minusl     pair lj/cut/coul/long/soft lambda 4 6 v_lambda     pair lj/cut/coul/long/soft lambda 5*6 7*8 v_lambda     atom charge 1 v_q1     atom charge 2 v_q2     atom charge 3 v_q3     atom charge 4 v_q4     atom charge 5 v_q5     atom charge 6 v_q6     after yes
-
-variable dlambda equal -0.002
-variable minusdl equal 0.002
-variable dq1 equal  0.145*v_dlambda+0.180*v_dlambda
-variable dq2 equal  0.180*v_dlambda
-variable dq3 equal -0.060*v_dlambda
-variable dq4 equal  0.040*v_dlambda-0.060*v_dlambda
-variable dq5 equal -0.683*v_dlambda
-variable dq6 equal  0.418*v_dlambda
-
-compute cFEP all fep ${temp}     pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusdl     pair lj/cut/coul/long/soft lambda 3 4 v_minusdl     pair lj/cut/coul/long/soft lambda 4 6 v_dlambda     pair lj/cut/coul/long/soft lambda 5*6 7*8 v_dlambda     atom charge 1 v_dq1     atom charge 2 v_dq2     atom charge 3 v_dq3     atom charge 4 v_dq4     atom charge 5 v_dq5     atom charge 6 v_dq6
-compute cFEP all fep 300     pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusdl     pair lj/cut/coul/long/soft lambda 3 4 v_minusdl     pair lj/cut/coul/long/soft lambda 4 6 v_dlambda     pair lj/cut/coul/long/soft lambda 5*6 7*8 v_dlambda     atom charge 1 v_dq1     atom charge 2 v_dq2     atom charge 3 v_dq3     atom charge 4 v_dq4     atom charge 5 v_dq5     atom charge 6 v_dq6
-
-fix fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fdti10.lmp
-
-# compute cRDF all rdf 100 1 1
-# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector
-
-compute cMSD all msd
-fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
-fix fMSD all ave/time 1 1 25000 c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
-
-dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
-dump dCONF all custom 25000 dump.lammpstrj id mol type element x y z ix iy iz
-dump_modify dCONF element C C H H O H H O
-
-# restart ${nrestart} restart.*.lmp
-
-run ${nsteps}
-run 2500000
-PPPM initialization ...
-  G vector (1/distance) = 0.268082
-  grid = 12 12 12
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.02554
-  estimated relative force accuracy = 7.69129e-05
-  using double precision FFTs
-  3d grid and FFT values/proc = 2717 288
-FEP settings ...
-  temperature = 300.000000
-  tail no
-  lj/cut/coul/long/soft lambda 2-3 7-8
-  lj/cut/coul/long/soft lambda 3-3 4-4
-  lj/cut/coul/long/soft lambda 4-4 6-6
-  lj/cut/coul/long/soft lambda 5-6 7-8
-  1-1 charge
-  2-2 charge
-  3-3 charge
-  4-4 charge
-  5-5 charge
-  6-6 charge
-SHAKE stats (type/ave/delta) on step 0
-  2 1.09004 1.15798e-06
-  4 0.945037 0
-  5 1.00004 6.57544e-06
-  6 109.47 0.000540051
-Memory usage per processor = 10.4222 Mbytes
----------------- Step        0 ----- CPU =      0.0000 (sec) ----------------
-TotEng   =     -3391.2280 KinEng   =       636.1827 Temp     =       293.7057 
-PotEng   =     -4027.4106 E_bond   =         1.7934 E_angle  =         3.3378 
-E_dihed  =         0.5443 E_impro  =         0.0000 E_vdwl   =       793.1506 
-E_coul   =     14697.8895 E_long   =    -19524.1262 Press    =       576.5895 
-Volume   =     10743.4084 
-SHAKE stats (type/ave/delta) on step 5000
-  2 1.08991 2.90132e-07
-  4 0.944925 0
-  5 0.999921 4.37945e-06
-  6 109.47 0.000376844
----------------- Step     5000 ----- CPU =     15.6129 (sec) ----------------
-TotEng   =     -3393.7934 KinEng   =       674.6730 Temp     =       311.4754 
-PotEng   =     -4068.4664 E_bond   =         0.0017 E_angle  =        10.6247 
-E_dihed  =         0.2888 E_impro  =         0.0000 E_vdwl   =       810.3343 
-E_coul   =     14636.0774 E_long   =    -19525.7932 Press    =       477.1765 
-Volume   =     10878.3678 
-SHAKE stats (type/ave/delta) on step 10000
-  2 1.09009 7.14779e-06
-  4 0.945078 0
-  5 1.00008 7.03476e-06
-  6 109.47 0.000625699
----------------- Step    10000 ----- CPU =     31.3374 (sec) ----------------
-TotEng   =     -3394.3886 KinEng   =       663.9327 Temp     =       306.5169 
-PotEng   =     -4058.3212 E_bond   =         2.1654 E_angle  =         4.8233 
-E_dihed  =         0.6680 E_impro  =         0.0000 E_vdwl   =       764.9775 
-E_coul   =     14694.0563 E_long   =    -19525.0117 Press    =      -409.0745 
-Volume   =     11040.8147 
-SHAKE stats (type/ave/delta) on step 15000
-  2 1.08999 3.41969e-06
-  4 0.944995 0
-  5 0.999995 5.44208e-06
-  6 109.47 0.000543523
----------------- Step    15000 ----- CPU =     46.6701 (sec) ----------------
-TotEng   =     -3359.0276 KinEng   =       619.5954 Temp     =       286.0478 
-PotEng   =     -3978.6231 E_bond   =         0.0977 E_angle  =         8.4013 
-E_dihed  =         0.1942 E_impro  =         0.0000 E_vdwl   =       732.6994 
-E_coul   =     14805.9212 E_long   =    -19525.9369 Press    =      -386.8450 
-Volume   =     11037.2727 
-SHAKE stats (type/ave/delta) on step 20000
-  2 1.0902 6.09501e-07
-  4 0.945172 0
-  5 1.00018 7.86376e-06
-  6 109.47 0.000489961
----------------- Step    20000 ----- CPU =     61.7381 (sec) ----------------
-TotEng   =     -3463.6584 KinEng   =       637.7148 Temp     =       294.4130 
-PotEng   =     -4101.3732 E_bond   =         0.1532 E_angle  =         3.4180 
-E_dihed  =         1.3493 E_impro  =         0.0000 E_vdwl   =       791.3262 
-E_coul   =     14625.1760 E_long   =    -19522.7958 Press    =      -122.9024 
-Volume   =     10889.6014 
-SHAKE stats (type/ave/delta) on step 25000
-  2 1.08998 6.97084e-07
-  4 0.944987 0
-  5 0.999987 6.2543e-06
-  6 109.47 0.00073404
----------------- Step    25000 ----- CPU =     77.0792 (sec) ----------------
-TotEng   =     -3341.2269 KinEng   =       679.9446 Temp     =       313.9091 
-PotEng   =     -4021.1714 E_bond   =         0.3883 E_angle  =         3.0965 
-E_dihed  =         1.6041 E_impro  =         0.0000 E_vdwl   =       737.7037 
-E_coul   =     14759.0808 E_long   =    -19523.0449 Press    =      -375.9815 
-Volume   =     10687.3993 
-SHAKE stats (type/ave/delta) on step 30000
-  2 1.09001 1.27205e-07
-  4 0.945012 0
-  5 1.00001 4.14614e-06
-  6 109.47 0.00038472
----------------- Step    30000 ----- CPU =     93.6759 (sec) ----------------
-TotEng   =     -3429.6141 KinEng   =       652.3813 Temp     =       301.1840 
-PotEng   =     -4081.9954 E_bond   =         0.1674 E_angle  =         2.9178 
-E_dihed  =         0.4588 E_impro  =         0.0000 E_vdwl   =       846.8323 
-E_coul   =     14590.8691 E_long   =    -19523.2409 Press    =       996.4917 
-Volume   =     10967.3492 
-SHAKE stats (type/ave/delta) on step 35000
-  2 1.09002 3.41802e-06
-  4 0.945021 0
-  5 1.00002 9.85466e-06
-  6 109.47 0.000893475
----------------- Step    35000 ----- CPU =    110.4731 (sec) ----------------
-TotEng   =     -3330.8431 KinEng   =       666.9924 Temp     =       307.9295 
-PotEng   =     -3997.8355 E_bond   =         1.2393 E_angle  =         3.2685 
-E_dihed  =         0.2776 E_impro  =         0.0000 E_vdwl   =       769.3849 
-E_coul   =     14752.0678 E_long   =    -19524.0736 Press    =       557.8921 
-Volume   =     10885.1236 
-SHAKE stats (type/ave/delta) on step 40000
-  2 1.09 2.13368e-06
-  4 0.944996 0
-  5 0.999997 4.49843e-06
-  6 109.47 0.000417141
----------------- Step    40000 ----- CPU =    127.4603 (sec) ----------------
-TotEng   =     -3387.8514 KinEng   =       644.6678 Temp     =       297.6230 
-PotEng   =     -4032.5192 E_bond   =         0.3489 E_angle  =         3.8600 
-E_dihed  =         0.4734 E_impro  =         0.0000 E_vdwl   =       759.5596 
-E_coul   =     14724.5308 E_long   =    -19521.2918 Press    =      -498.6007 
-Volume   =     11126.9727 
-SHAKE stats (type/ave/delta) on step 45000
-  2 1.08998 5.11683e-07
-  4 0.94498 0
-  5 0.99998 5.38872e-06
-  6 109.47 0.000463462
----------------- Step    45000 ----- CPU =    144.8479 (sec) ----------------
-TotEng   =     -3363.7707 KinEng   =       647.1769 Temp     =       298.7813 
-PotEng   =     -4010.9476 E_bond   =         0.9294 E_angle  =         5.6239 
-E_dihed  =         0.1567 E_impro  =         0.0000 E_vdwl   =       780.0991 
-E_coul   =     14726.6747 E_long   =    -19524.4315 Press    =       336.4134 
-Volume   =     10932.9634 
-SHAKE stats (type/ave/delta) on step 50000
-  2 1.09007 8.3688e-06
-  4 0.945057 0
-  5 1.00006 1.80975e-05
-  6 109.47 0.0017404
----------------- Step    50000 ----- CPU =    162.0689 (sec) ----------------
-TotEng   =     -3347.2806 KinEng   =       675.5718 Temp     =       311.8904 
-PotEng   =     -4022.8524 E_bond   =         1.0009 E_angle  =         2.0904 
-E_dihed  =         0.8998 E_impro  =         0.0000 E_vdwl   =       774.3570 
-E_coul   =     14722.4222 E_long   =    -19523.6226 Press    =      -119.2137 
-Volume   =     11194.6995 
-SHAKE stats (type/ave/delta) on step 55000
-  2 1.08996 1.94957e-06
-  4 0.944962 0
-  5 0.999961 6.05764e-06
-  6 109.47 0.000592713
----------------- Step    55000 ----- CPU =    179.2724 (sec) ----------------
-TotEng   =     -3411.6357 KinEng   =       613.4915 Temp     =       283.2298 
-PotEng   =     -4025.1271 E_bond   =         0.3094 E_angle  =         3.8582 
-E_dihed  =         0.7113 E_impro  =         0.0000 E_vdwl   =       747.4646 
-E_coul   =     14745.8974 E_long   =    -19523.3680 Press    =      -708.3316 
-Volume   =     11025.9184 
-SHAKE stats (type/ave/delta) on step 60000
-  2 1.09009 2.43046e-07
-  4 0.945079 0
-  5 1.00008 4.03087e-06
-  6 109.47 0.000375721
----------------- Step    60000 ----- CPU =    196.0932 (sec) ----------------
-TotEng   =     -3413.0916 KinEng   =       612.9819 Temp     =       282.9946 
-PotEng   =     -4026.0735 E_bond   =         0.4260 E_angle  =         3.2204 
-E_dihed  =         0.4820 E_impro  =         0.0000 E_vdwl   =       790.1100 
-E_coul   =     14704.3384 E_long   =    -19524.6502 Press    =       466.2996 
-Volume   =     10923.1024 
-SHAKE stats (type/ave/delta) on step 65000
-  2 1.09001 8.56111e-07
-  4 0.945007 0
-  5 1.00001 6.52157e-06
-  6 109.47 0.000726778
----------------- Step    65000 ----- CPU =    213.0296 (sec) ----------------
-TotEng   =     -3360.0412 KinEng   =       639.9611 Temp     =       295.4500 
-PotEng   =     -4000.0024 E_bond   =         0.0584 E_angle  =         3.4731 
-E_dihed  =         0.1611 E_impro  =         0.0000 E_vdwl   =       796.4423 
-E_coul   =     14722.3352 E_long   =    -19522.4725 Press    =       336.2924 
-Volume   =     11186.0291 
-SHAKE stats (type/ave/delta) on step 70000
-  2 1.08999 5.60218e-07
-  4 0.94499 0
-  5 0.999991 3.7913e-06
-  6 109.47 0.000402107
----------------- Step    70000 ----- CPU =    230.4044 (sec) ----------------
-TotEng   =     -3363.0580 KinEng   =       652.5443 Temp     =       301.2593 
-PotEng   =     -4015.6022 E_bond   =         0.8622 E_angle  =         2.4186 
-E_dihed  =         0.4175 E_impro  =         0.0000 E_vdwl   =       791.4488 
-E_coul   =     14713.1761 E_long   =    -19523.9255 Press    =       435.7487 
-Volume   =     11036.9353 
-SHAKE stats (type/ave/delta) on step 75000
-  2 1.08998 5.15816e-06
-  4 0.94498 0
-  5 0.99998 9.46182e-06
-  6 109.47 0.000826133
----------------- Step    75000 ----- CPU =    247.6346 (sec) ----------------
-TotEng   =     -3383.0821 KinEng   =       650.7624 Temp     =       300.4366 
-PotEng   =     -4033.8444 E_bond   =         0.5684 E_angle  =         5.6815 
-E_dihed  =         2.5420 E_impro  =         0.0000 E_vdwl   =       732.5030 
-E_coul   =     14746.6208 E_long   =    -19521.7603 Press    =      -613.4031 
-Volume   =     10789.3040 
-SHAKE stats (type/ave/delta) on step 80000
-  2 1.08991 2.5109e-06
-  4 0.944925 0
-  5 0.999922 7.5069e-06
-  6 109.47 0.000859488
----------------- Step    80000 ----- CPU =    264.7853 (sec) ----------------
-TotEng   =     -3406.1568 KinEng   =       635.2830 Temp     =       293.2903 
-PotEng   =     -4041.4398 E_bond   =         0.4707 E_angle  =         1.8024 
-E_dihed  =         0.7949 E_impro  =         0.0000 E_vdwl   =       799.9021 
-E_coul   =     14677.9349 E_long   =    -19522.3447 Press    =       405.8665 
-Volume   =     11017.2963 
-SHAKE stats (type/ave/delta) on step 85000
-  2 1.08995 1.60489e-06
-  4 0.94496 0
-  5 0.999959 7.48783e-06
-  6 109.47 0.000608101
----------------- Step    85000 ----- CPU =    282.0406 (sec) ----------------
-TotEng   =     -3332.8782 KinEng   =       669.6985 Temp     =       309.1788 
-PotEng   =     -4002.5767 E_bond   =         0.4274 E_angle  =         3.9091 
-E_dihed  =         0.6557 E_impro  =         0.0000 E_vdwl   =       751.8721 
-E_coul   =     14766.1518 E_long   =    -19525.5927 Press    =       163.6761 
-Volume   =     10940.2773 
-SHAKE stats (type/ave/delta) on step 90000
-  2 1.09004 2.33178e-07
-  4 0.945037 0
-  5 1.00004 3.93198e-06
-  6 109.47 0.000395059
----------------- Step    90000 ----- CPU =    299.3302 (sec) ----------------
-TotEng   =     -3399.2597 KinEng   =       650.3919 Temp     =       300.2656 
-PotEng   =     -4049.6516 E_bond   =         0.5417 E_angle  =         3.1910 
-E_dihed  =         1.7334 E_impro  =         0.0000 E_vdwl   =       782.1507 
-E_coul   =     14688.3647 E_long   =    -19525.6330 Press    =       193.4538 
-Volume   =     10953.0579 
-SHAKE stats (type/ave/delta) on step 95000
-  2 1.09014 5.00342e-06
-  4 0.945116 0
-  5 1.00013 1.62943e-05
-  6 109.47 0.00125744
----------------- Step    95000 ----- CPU =    316.3243 (sec) ----------------
-TotEng   =     -3355.5395 KinEng   =       645.8284 Temp     =       298.1588 
-PotEng   =     -4001.3678 E_bond   =         0.8349 E_angle  =         2.9643 
-E_dihed  =         0.2277 E_impro  =         0.0000 E_vdwl   =       798.6692 
-E_coul   =     14719.5852 E_long   =    -19523.6491 Press    =       455.0291 
-Volume   =     11194.0226 
-SHAKE stats (type/ave/delta) on step 100000
-  2 1.08991 2.02991e-06
-  4 0.944921 0
-  5 0.999917 8.52518e-06
-  6 109.47 0.00078353
----------------- Step   100000 ----- CPU =    332.9074 (sec) ----------------
-TotEng   =     -3338.3172 KinEng   =       674.2182 Temp     =       311.2655 
-PotEng   =     -4012.5354 E_bond   =         0.1328 E_angle  =         3.8823 
-E_dihed  =         0.0790 E_impro  =         0.0000 E_vdwl   =       742.2129 
-E_coul   =     14764.5052 E_long   =    -19523.3476 Press    =      -637.8756 
-Volume   =     11083.9073 
-SHAKE stats (type/ave/delta) on step 105000
-  2 1.09002 2.82562e-07
-  4 0.945017 0
-  5 1.00002 4.58338e-06
-  6 109.47 0.000347006
----------------- Step   105000 ----- CPU =    349.5293 (sec) ----------------
-TotEng   =     -3413.6650 KinEng   =       645.2594 Temp     =       297.8961 
-PotEng   =     -4058.9243 E_bond   =         0.1278 E_angle  =         2.6056 
-E_dihed  =         0.5418 E_impro  =         0.0000 E_vdwl   =       760.7066 
-E_coul   =     14705.0674 E_long   =    -19527.9736 Press    =        51.0128 
-Volume   =     10803.2090 
-SHAKE stats (type/ave/delta) on step 110000
-  2 1.09001 4.59366e-06
-  4 0.945009 0
-  5 1.00001 5.56301e-06
-  6 109.47 0.000557702
----------------- Step   110000 ----- CPU =    366.3153 (sec) ----------------
-TotEng   =     -3395.9968 KinEng   =       636.0642 Temp     =       293.6509 
-PotEng   =     -4032.0610 E_bond   =         0.5332 E_angle  =         4.3328 
-E_dihed  =         0.2632 E_impro  =         0.0000 E_vdwl   =       790.9372 
-E_coul   =     14697.5230 E_long   =    -19525.6504 Press    =       560.5808 
-Volume   =     10762.3924 
-SHAKE stats (type/ave/delta) on step 115000
-  2 1.09003 5.67755e-07
-  4 0.94503 0
-  5 1.00003 4.2984e-06
-  6 109.47 0.000414531
----------------- Step   115000 ----- CPU =    383.1847 (sec) ----------------
-TotEng   =     -3403.3058 KinEng   =       609.8880 Temp     =       281.5662 
-PotEng   =     -4013.1938 E_bond   =         0.1679 E_angle  =         4.9335 
-E_dihed  =         0.7395 E_impro  =         0.0000 E_vdwl   =       774.7840 
-E_coul   =     14731.5982 E_long   =    -19525.4169 Press    =      -225.7362 
-Volume   =     11240.2031 
-SHAKE stats (type/ave/delta) on step 120000
-  2 1.08999 3.32751e-06
-  4 0.944982 0
-  5 0.999992 1.13765e-05
-  6 109.47 0.00124541
----------------- Step   120000 ----- CPU =    399.9832 (sec) ----------------
-TotEng   =     -3429.5427 KinEng   =       632.9701 Temp     =       292.2225 
-PotEng   =     -4062.5129 E_bond   =         0.0267 E_angle  =         2.3056 
-E_dihed  =         0.9651 E_impro  =         0.0000 E_vdwl   =       802.6599 
-E_coul   =     14655.7272 E_long   =    -19524.1973 Press    =       694.7711 
-Volume   =     10788.2680 
-SHAKE stats (type/ave/delta) on step 125000
-  2 1.08998 8.85669e-07
-  4 0.944984 0
-  5 0.999985 9.1596e-06
-  6 109.47 0.00086389
----------------- Step   125000 ----- CPU =    416.6603 (sec) ----------------
-TotEng   =     -3443.3160 KinEng   =       638.9669 Temp     =       294.9910 
-PotEng   =     -4082.2829 E_bond   =         0.2166 E_angle  =         1.8628 
-E_dihed  =         1.8309 E_impro  =         0.0000 E_vdwl   =       822.5481 
-E_coul   =     14612.5556 E_long   =    -19521.2970 Press    =       956.6298 
-Volume   =     10613.0102 
-SHAKE stats (type/ave/delta) on step 130000
-  2 1.08997 6.0454e-07
-  4 0.944973 0
-  5 0.999973 4.02159e-06
-  6 109.47 0.000410782
----------------- Step   130000 ----- CPU =    432.2007 (sec) ----------------
-TotEng   =     -3324.8460 KinEng   =       655.4607 Temp     =       302.6057 
-PotEng   =     -3980.3067 E_bond   =         0.0393 E_angle  =         1.9320 
-E_dihed  =         0.7564 E_impro  =         0.0000 E_vdwl   =       745.5789 
-E_coul   =     14793.9004 E_long   =    -19522.5137 Press    =      -332.0335 
-Volume   =     11138.5443 
-SHAKE stats (type/ave/delta) on step 135000
-  2 1.08992 1.29857e-07
-  4 0.944933 0
-  5 0.99993 3.92755e-06
-  6 109.47 0.000359885
----------------- Step   135000 ----- CPU =    447.3049 (sec) ----------------
-TotEng   =     -3373.8197 KinEng   =       624.3731 Temp     =       288.2535 
-PotEng   =     -3998.1928 E_bond   =         1.8263 E_angle  =         3.0113 
-E_dihed  =         0.0362 E_impro  =         0.0000 E_vdwl   =       702.6365 
-E_coul   =     14818.8553 E_long   =    -19524.5584 Press    =     -1454.9061 
-Volume   =     11252.1902 
-SHAKE stats (type/ave/delta) on step 140000
-  2 1.09002 2.21857e-06
-  4 0.945015 0
-  5 1.00002 1.06162e-05
-  6 109.47 0.000958312
----------------- Step   140000 ----- CPU =    462.2858 (sec) ----------------
-TotEng   =     -3364.9213 KinEng   =       648.7265 Temp     =       299.4967 
-PotEng   =     -4013.6477 E_bond   =         0.3620 E_angle  =         2.6979 
-E_dihed  =         0.5444 E_impro  =         0.0000 E_vdwl   =       739.2572 
-E_coul   =     14769.5534 E_long   =    -19526.0625 Press    =      -252.2934 
-Volume   =     10997.4831 
-SHAKE stats (type/ave/delta) on step 145000
-  2 1.09006 5.96657e-07
-  4 0.945048 0
-  5 1.00005 6.02951e-06
-  6 109.47 0.000429489
----------------- Step   145000 ----- CPU =    478.2161 (sec) ----------------
-TotEng   =     -3365.5437 KinEng   =       661.4806 Temp     =       305.3849 
-PotEng   =     -4027.0243 E_bond   =         0.6786 E_angle  =         4.6813 
-E_dihed  =         0.8623 E_impro  =         0.0000 E_vdwl   =       735.2598 
-E_coul   =     14754.1356 E_long   =    -19522.6420 Press    =      -541.5935 
-Volume   =     10916.5169 
-SHAKE stats (type/ave/delta) on step 150000
-  2 1.09 7.83363e-07
-  4 0.945001 0
-  5 1 4.78698e-06
-  6 109.47 0.000545209
----------------- Step   150000 ----- CPU =    494.1182 (sec) ----------------
-TotEng   =     -3415.3814 KinEng   =       613.1928 Temp     =       283.0920 
-PotEng   =     -4028.5743 E_bond   =         2.0730 E_angle  =         3.2339 
-E_dihed  =         0.4301 E_impro  =         0.0000 E_vdwl   =       814.4732 
-E_coul   =     14674.4143 E_long   =    -19523.1987 Press    =       808.0729 
-Volume   =     10882.0543 
-SHAKE stats (type/ave/delta) on step 155000
-  2 1.09016 3.60794e-07
-  4 0.945138 0
-  5 1.00015 5.35977e-06
-  6 109.47 0.000449663
----------------- Step   155000 ----- CPU =    511.1450 (sec) ----------------
-TotEng   =     -3346.2343 KinEng   =       671.4228 Temp     =       309.9749 
-PotEng   =     -4017.6571 E_bond   =         0.0298 E_angle  =         5.5357 
-E_dihed  =         0.1224 E_impro  =         0.0000 E_vdwl   =       727.7866 
-E_coul   =     14773.8575 E_long   =    -19524.9890 Press    =      -651.4365 
-Volume   =     10902.9896 
-SHAKE stats (type/ave/delta) on step 160000
-  2 1.08998 6.01418e-07
-  4 0.944985 0
-  5 0.999985 5.57758e-06
-  6 109.47 0.00042736
----------------- Step   160000 ----- CPU =    528.0128 (sec) ----------------
-TotEng   =     -3376.3753 KinEng   =       637.9877 Temp     =       294.5390 
-PotEng   =     -4014.3630 E_bond   =         0.3724 E_angle  =         8.3989 
-E_dihed  =         1.1536 E_impro  =         0.0000 E_vdwl   =       724.6899 
-E_coul   =     14775.1960 E_long   =    -19524.1738 Press    =      -516.4419 
-Volume   =     10889.0617 
-SHAKE stats (type/ave/delta) on step 165000
-  2 1.08994 1.19356e-07
-  4 0.944949 0
-  5 0.999947 4.49257e-06
-  6 109.47 0.00038044
----------------- Step   165000 ----- CPU =    544.7020 (sec) ----------------
-TotEng   =     -3411.1410 KinEng   =       632.8141 Temp     =       292.1505 
-PotEng   =     -4043.9552 E_bond   =         0.3048 E_angle  =         3.5217 
-E_dihed  =         0.8447 E_impro  =         0.0000 E_vdwl   =       770.1639 
-E_coul   =     14706.4910 E_long   =    -19525.2813 Press    =       149.5374 
-Volume   =     10862.5855 
-SHAKE stats (type/ave/delta) on step 170000
-  2 1.09008 2.21785e-06
-  4 0.945074 0
-  5 1.00008 1.13031e-05
-  6 109.47 0.000778063
----------------- Step   170000 ----- CPU =    561.3611 (sec) ----------------
-TotEng   =     -3385.8519 KinEng   =       659.8733 Temp     =       304.6429 
-PotEng   =     -4045.7252 E_bond   =         0.1309 E_angle  =         6.1756 
-E_dihed  =         0.7919 E_impro  =         0.0000 E_vdwl   =       767.9813 
-E_coul   =     14704.6129 E_long   =    -19525.4177 Press    =      -282.5035 
-Volume   =     10874.5678 
-SHAKE stats (type/ave/delta) on step 175000
-  2 1.09019 6.80958e-07
-  4 0.945165 0
-  5 1.00018 4.69781e-06
-  6 109.47 0.000375355
----------------- Step   175000 ----- CPU =    577.8846 (sec) ----------------
-TotEng   =     -3387.9184 KinEng   =       639.3612 Temp     =       295.1731 
-PotEng   =     -4027.2796 E_bond   =         0.4691 E_angle  =         2.7061 
-E_dihed  =         1.5753 E_impro  =         0.0000 E_vdwl   =       696.5346 
-E_coul   =     14799.8069 E_long   =    -19528.3716 Press    =     -1273.6869 
-Volume   =     10890.7722 
-SHAKE stats (type/ave/delta) on step 180000
-  2 1.08999 1.89007e-06
-  4 0.944987 0
-  5 0.999987 5.47675e-06
-  6 109.47 0.000559091
----------------- Step   180000 ----- CPU =    594.3574 (sec) ----------------
-TotEng   =     -3387.4223 KinEng   =       659.0283 Temp     =       304.2528 
-PotEng   =     -4046.4506 E_bond   =         1.4434 E_angle  =         4.6045 
-E_dihed  =         0.5222 E_impro  =         0.0000 E_vdwl   =       817.9597 
-E_coul   =     14654.9515 E_long   =    -19525.9320 Press    =       715.1634 
-Volume   =     11144.2260 
-SHAKE stats (type/ave/delta) on step 185000
-  2 1.09008 2.58348e-07
-  4 0.945071 0
-  5 1.00008 4.66585e-06
-  6 109.47 0.00038159
----------------- Step   185000 ----- CPU =    611.1836 (sec) ----------------
-TotEng   =     -3343.3714 KinEng   =       669.2349 Temp     =       308.9648 
-PotEng   =     -4012.6063 E_bond   =         0.4491 E_angle  =         4.6119 
-E_dihed  =         2.4968 E_impro  =         0.0000 E_vdwl   =       728.5417 
-E_coul   =     14776.1753 E_long   =    -19524.8811 Press    =      -944.5213 
-Volume   =     11091.5625 
-SHAKE stats (type/ave/delta) on step 190000
-  2 1.09014 4.92187e-06
-  4 0.945117 0
-  5 1.00013 1.69937e-05
-  6 109.47 0.00129787
----------------- Step   190000 ----- CPU =    628.3172 (sec) ----------------
-TotEng   =     -3418.1004 KinEng   =       640.5050 Temp     =       295.7011 
-PotEng   =     -4058.6054 E_bond   =         1.9747 E_angle  =         5.2787 
-E_dihed  =         1.0886 E_impro  =         0.0000 E_vdwl   =       692.5740 
-E_coul   =     14766.0096 E_long   =    -19525.5309 Press    =     -2259.5119 
-Volume   =     11123.6185 
-SHAKE stats (type/ave/delta) on step 195000
-  2 1.08996 4.94662e-07
-  4 0.944961 0
-  5 0.99996 5.46467e-06
-  6 109.47 0.000512858
----------------- Step   195000 ----- CPU =    644.9475 (sec) ----------------
-TotEng   =     -3381.7180 KinEng   =       647.3752 Temp     =       298.8729 
-PotEng   =     -4029.0932 E_bond   =         0.1453 E_angle  =         4.5228 
-E_dihed  =         0.4590 E_impro  =         0.0000 E_vdwl   =       757.1158 
-E_coul   =     14733.7510 E_long   =    -19525.0871 Press    =       -41.8133 
-Volume   =     10815.0035 
-SHAKE stats (type/ave/delta) on step 200000
-  2 1.09 1.92738e-06
-  4 0.944999 0
-  5 0.999999 6.84697e-06
-  6 109.47 0.000516176
----------------- Step   200000 ----- CPU =    661.4222 (sec) ----------------
-TotEng   =     -3391.5815 KinEng   =       618.4409 Temp     =       285.5148 
-PotEng   =     -4010.0224 E_bond   =         0.3707 E_angle  =         0.7553 
-E_dihed  =         1.4872 E_impro  =         0.0000 E_vdwl   =       783.7806 
-E_coul   =     14725.9165 E_long   =    -19522.3326 Press    =       527.6437 
-Volume   =     10851.6136 
-SHAKE stats (type/ave/delta) on step 205000
-  2 1.08999 4.43438e-06
-  4 0.94499 0
-  5 0.999992 1.57719e-05
-  6 109.47 0.00146344
----------------- Step   205000 ----- CPU =    677.7110 (sec) ----------------
-TotEng   =     -3412.3284 KinEng   =       639.4138 Temp     =       295.1974 
-PotEng   =     -4051.7423 E_bond   =         1.5143 E_angle  =         5.0137 
-E_dihed  =         0.0306 E_impro  =         0.0000 E_vdwl   =       781.7054 
-E_coul   =     14684.1887 E_long   =    -19524.1950 Press    =       333.4357 
-Volume   =     10879.0980 
-SHAKE stats (type/ave/delta) on step 210000
-  2 1.09004 1.14034e-06
-  4 0.945035 0
-  5 1.00004 6.43958e-06
-  6 109.47 0.000619495
----------------- Step   210000 ----- CPU =    694.1435 (sec) ----------------
-TotEng   =     -3445.7569 KinEng   =       640.6677 Temp     =       295.7762 
-PotEng   =     -4086.4245 E_bond   =         1.4060 E_angle  =         2.1502 
-E_dihed  =         0.1560 E_impro  =         0.0000 E_vdwl   =       756.8587 
-E_coul   =     14679.1195 E_long   =    -19526.1149 Press    =      -791.3468 
-Volume   =     10952.0287 
-SHAKE stats (type/ave/delta) on step 215000
-  2 1.09006 5.4799e-07
-  4 0.945048 0
-  5 1.00005 4.73391e-06
-  6 109.47 0.000367041
----------------- Step   215000 ----- CPU =    710.4942 (sec) ----------------
-TotEng   =     -3381.1474 KinEng   =       648.3681 Temp     =       299.3313 
-PotEng   =     -4029.5154 E_bond   =         0.4454 E_angle  =         5.1205 
-E_dihed  =         1.2318 E_impro  =         0.0000 E_vdwl   =       775.2026 
-E_coul   =     14710.4723 E_long   =    -19521.9881 Press    =       293.3635 
-Volume   =     10747.0883 
-SHAKE stats (type/ave/delta) on step 220000
-  2 1.08993 2.12549e-06
-  4 0.944936 0
-  5 0.999933 8.52617e-06
-  6 109.47 0.000785741
----------------- Step   220000 ----- CPU =    726.5768 (sec) ----------------
-TotEng   =     -3414.6155 KinEng   =       656.0599 Temp     =       302.8823 
-PotEng   =     -4070.6754 E_bond   =         0.9604 E_angle  =         2.6958 
-E_dihed  =         0.1011 E_impro  =         0.0000 E_vdwl   =       764.3836 
-E_coul   =     14686.1659 E_long   =    -19524.9821 Press    =      -417.5253 
-Volume   =     11057.5792 
-SHAKE stats (type/ave/delta) on step 225000
-  2 1.08991 8.04685e-07
-  4 0.944922 0
-  5 0.999918 3.86893e-06
-  6 109.47 0.000359961
----------------- Step   225000 ----- CPU =    742.4518 (sec) ----------------
-TotEng   =     -3364.4019 KinEng   =       663.4384 Temp     =       306.2888 
-PotEng   =     -4027.8404 E_bond   =         0.2925 E_angle  =         4.2869 
-E_dihed  =         0.1872 E_impro  =         0.0000 E_vdwl   =       717.7454 
-E_coul   =     14777.0383 E_long   =    -19527.3907 Press    =      -685.0149 
-Volume   =     10749.0914 
-SHAKE stats (type/ave/delta) on step 230000
-  2 1.08992 3.53057e-06
-  4 0.944927 0
-  5 0.999923 5.36183e-06
-  6 109.47 0.000490728
----------------- Step   230000 ----- CPU =    758.3313 (sec) ----------------
-TotEng   =     -3307.9253 KinEng   =       658.6842 Temp     =       304.0939 
-PotEng   =     -3966.6094 E_bond   =         2.4813 E_angle  =         1.3427 
-E_dihed  =         1.0218 E_impro  =         0.0000 E_vdwl   =       754.6200 
-E_coul   =     14799.5218 E_long   =    -19525.5969 Press    =       360.7127 
-Volume   =     10986.8590 
-SHAKE stats (type/ave/delta) on step 235000
-  2 1.0901 5.05331e-06
-  4 0.945081 0
-  5 1.00009 1.11278e-05
-  6 109.47 0.0013406
----------------- Step   235000 ----- CPU =    774.6484 (sec) ----------------
-TotEng   =     -3424.5721 KinEng   =       638.8470 Temp     =       294.9357 
-PotEng   =     -4063.4191 E_bond   =         0.0355 E_angle  =         4.2678 
-E_dihed  =         0.3486 E_impro  =         0.0000 E_vdwl   =       803.3262 
-E_coul   =     14652.5529 E_long   =    -19523.9501 Press    =       228.1055 
-Volume   =     11151.6366 
-SHAKE stats (type/ave/delta) on step 240000
-  2 1.09004 1.48148e-07
-  4 0.945036 0
-  5 1.00004 4.09243e-06
-  6 109.47 0.000364929
----------------- Step   240000 ----- CPU =    791.3484 (sec) ----------------
-TotEng   =     -3436.0121 KinEng   =       658.5543 Temp     =       304.0339 
-PotEng   =     -4094.5664 E_bond   =         1.3969 E_angle  =         1.6665 
-E_dihed  =         0.1834 E_impro  =         0.0000 E_vdwl   =       798.6813 
-E_coul   =     14629.0830 E_long   =    -19525.5775 Press    =       462.3198 
-Volume   =     10740.0757 
-SHAKE stats (type/ave/delta) on step 245000
-  2 1.09007 2.50242e-06
-  4 0.945064 0
-  5 1.00007 6.38826e-06
-  6 109.47 0.000565324
----------------- Step   245000 ----- CPU =    807.7896 (sec) ----------------
-TotEng   =     -3359.1550 KinEng   =       647.1078 Temp     =       298.7494 
-PotEng   =     -4006.2629 E_bond   =         2.7635 E_angle  =         3.7299 
-E_dihed  =         1.0755 E_impro  =         0.0000 E_vdwl   =       810.5736 
-E_coul   =     14699.3866 E_long   =    -19523.7921 Press    =       991.6740 
-Volume   =     11074.0642 
-SHAKE stats (type/ave/delta) on step 250000
-  2 1.08988 5.24732e-07
-  4 0.944892 0
-  5 0.999887 4.85837e-06
-  6 109.47 0.000480311
----------------- Step   250000 ----- CPU =    824.3445 (sec) ----------------
-TotEng   =     -3436.3868 KinEng   =       638.4127 Temp     =       294.7352 
-PotEng   =     -4074.7995 E_bond   =         0.5978 E_angle  =         3.4949 
-E_dihed  =         0.4266 E_impro  =         0.0000 E_vdwl   =       786.0349 
-E_coul   =     14659.6795 E_long   =    -19525.0332 Press    =      -176.7309 
-Volume   =     10898.9780 
-SHAKE stats (type/ave/delta) on step 255000
-  2 1.09002 2.42748e-06
-  4 0.945016 0
-  5 1.00002 1.23731e-05
-  6 109.47 0.00104868
----------------- Step   255000 ----- CPU =    839.4003 (sec) ----------------
-TotEng   =     -3389.6377 KinEng   =       638.0668 Temp     =       294.5755 
-PotEng   =     -4027.7045 E_bond   =         0.1888 E_angle  =         3.6900 
-E_dihed  =         0.3333 E_impro  =         0.0000 E_vdwl   =       780.1556 
-E_coul   =     14712.3687 E_long   =    -19524.4409 Press    =       356.4881 
-Volume   =     10886.4216 
-SHAKE stats (type/ave/delta) on step 260000
-  2 1.08993 8.70408e-07
-  4 0.944942 0
-  5 0.999939 6.09646e-06
-  6 109.47 0.000577888
----------------- Step   260000 ----- CPU =    854.5087 (sec) ----------------
-TotEng   =     -3335.3106 KinEng   =       643.4979 Temp     =       297.0828 
-PotEng   =     -3978.8084 E_bond   =         0.5529 E_angle  =         2.9941 
-E_dihed  =         1.0749 E_impro  =         0.0000 E_vdwl   =       743.9535 
-E_coul   =     14796.8598 E_long   =    -19524.2436 Press    =      -145.7478 
-Volume   =     11126.1377 
-SHAKE stats (type/ave/delta) on step 265000
-  2 1.08996 4.23123e-06
-  4 0.944962 0
-  5 0.999961 7.18721e-06
-  6 109.47 0.000602108
----------------- Step   265000 ----- CPU =    869.5173 (sec) ----------------
-TotEng   =     -3360.1289 KinEng   =       665.0772 Temp     =       307.0454 
-PotEng   =     -4025.2061 E_bond   =         0.0256 E_angle  =         6.9487 
-E_dihed  =         1.2772 E_impro  =         0.0000 E_vdwl   =       756.0303 
-E_coul   =     14735.7374 E_long   =    -19525.2253 Press    =       207.1733 
-Volume   =     10698.3774 
-SHAKE stats (type/ave/delta) on step 270000
-  2 1.08996 9.33775e-07
-  4 0.944964 0
-  5 0.999963 5.86792e-06
-  6 109.47 0.000542276
----------------- Step   270000 ----- CPU =    884.5938 (sec) ----------------
-TotEng   =     -3389.6148 KinEng   =       650.0483 Temp     =       300.1070 
-PotEng   =     -4039.6631 E_bond   =         1.6729 E_angle  =         3.4571 
-E_dihed  =         0.3670 E_impro  =         0.0000 E_vdwl   =       767.2635 
-E_coul   =     14716.0307 E_long   =    -19528.4542 Press    =        78.7211 
-Volume   =     10831.2530 
-SHAKE stats (type/ave/delta) on step 275000
-  2 1.08998 1.21502e-06
-  4 0.94498 0
-  5 0.99998 5.43225e-06
-  6 109.47 0.000488216
----------------- Step   275000 ----- CPU =    900.0302 (sec) ----------------
-TotEng   =     -3394.0824 KinEng   =       616.5305 Temp     =       284.6328 
-PotEng   =     -4010.6129 E_bond   =         2.0514 E_angle  =         5.0389 
-E_dihed  =         1.0448 E_impro  =         0.0000 E_vdwl   =       821.2440 
-E_coul   =     14684.5381 E_long   =    -19524.5301 Press    =      1093.5920 
-Volume   =     10821.5582 
-SHAKE stats (type/ave/delta) on step 280000
-  2 1.09007 3.5088e-06
-  4 0.945062 0
-  5 1.00007 1.01647e-05
-  6 109.47 0.0010647
----------------- Step   280000 ----- CPU =    917.0587 (sec) ----------------
-TotEng   =     -3375.2678 KinEng   =       653.1684 Temp     =       301.5474 
-PotEng   =     -4028.4362 E_bond   =         2.7524 E_angle  =         2.6301 
-E_dihed  =         0.1490 E_impro  =         0.0000 E_vdwl   =       775.7157 
-E_coul   =     14713.3870 E_long   =    -19523.0705 Press    =       342.7850 
-Volume   =     10929.6561 
-SHAKE stats (type/ave/delta) on step 285000
-  2 1.09001 3.75429e-07
-  4 0.945011 0
-  5 1.00001 4.50484e-06
-  6 109.47 0.000396044
----------------- Step   285000 ----- CPU =    933.9739 (sec) ----------------
-TotEng   =     -3408.8098 KinEng   =       661.1397 Temp     =       305.2275 
-PotEng   =     -4069.9495 E_bond   =         0.9963 E_angle  =         4.2031 
-E_dihed  =         0.2632 E_impro  =         0.0000 E_vdwl   =       799.4136 
-E_coul   =     14649.1413 E_long   =    -19523.9671 Press    =       655.1483 
-Volume   =     10766.6125 
-SHAKE stats (type/ave/delta) on step 290000
-  2 1.08998 6.60152e-07
-  4 0.944986 0
-  5 0.999986 6.494e-06
-  6 109.47 0.000476754
----------------- Step   290000 ----- CPU =    951.0400 (sec) ----------------
-TotEng   =     -3410.9642 KinEng   =       651.2527 Temp     =       300.6630 
-PotEng   =     -4062.2170 E_bond   =         0.8963 E_angle  =         2.8522 
-E_dihed  =         0.1487 E_impro  =         0.0000 E_vdwl   =       854.7344 
-E_coul   =     14604.3700 E_long   =    -19525.2185 Press    =      1500.3793 
-Volume   =     10844.0352 
-SHAKE stats (type/ave/delta) on step 295000
-  2 1.09012 1.54783e-06
-  4 0.945103 0
-  5 1.00011 7.97141e-06
-  6 109.47 0.000742281
----------------- Step   295000 ----- CPU =    968.0320 (sec) ----------------
-TotEng   =     -3420.8532 KinEng   =       628.5194 Temp     =       290.1678 
-PotEng   =     -4049.3726 E_bond   =         1.6446 E_angle  =         6.2436 
-E_dihed  =         1.1014 E_impro  =         0.0000 E_vdwl   =       750.8954 
-E_coul   =     14715.8641 E_long   =    -19525.1217 Press    =      -715.5355 
-Volume   =     10959.0091 
-SHAKE stats (type/ave/delta) on step 300000
-  2 1.09014 8.28925e-07
-  4 0.945117 0
-  5 1.00013 6.23536e-06
-  6 109.47 0.000594452
----------------- Step   300000 ----- CPU =    985.3121 (sec) ----------------
-TotEng   =     -3458.5060 KinEng   =       647.3965 Temp     =       298.8827 
-PotEng   =     -4105.9025 E_bond   =         0.1001 E_angle  =         3.1087 
-E_dihed  =         0.1089 E_impro  =         0.0000 E_vdwl   =       798.7935 
-E_coul   =     14616.1185 E_long   =    -19524.1321 Press    =       258.9949 
-Volume   =     10681.2971 
-SHAKE stats (type/ave/delta) on step 305000
-  2 1.09002 1.4037e-06
-  4 0.945019 0
-  5 1.00002 9.31735e-06
-  6 109.47 0.000874676
----------------- Step   305000 ----- CPU =   1002.3824 (sec) ----------------
-TotEng   =     -3315.8742 KinEng   =       668.6112 Temp     =       308.6769 
-PotEng   =     -3984.4854 E_bond   =         1.0857 E_angle  =         2.0002 
-E_dihed  =         0.8378 E_impro  =         0.0000 E_vdwl   =       742.0435 
-E_coul   =     14789.9785 E_long   =    -19520.4311 Press    =       201.0702 
-Volume   =     10840.8021 
-SHAKE stats (type/ave/delta) on step 310000
-  2 1.08989 1.97669e-06
-  4 0.944905 0
-  5 0.9999 8.37803e-06
-  6 109.47 0.000627545
----------------- Step   310000 ----- CPU =   1019.3798 (sec) ----------------
-TotEng   =     -3372.3630 KinEng   =       638.1082 Temp     =       294.5946 
-PotEng   =     -4010.4712 E_bond   =         0.0826 E_angle  =         3.0292 
-E_dihed  =         1.1963 E_impro  =         0.0000 E_vdwl   =       762.8949 
-E_coul   =     14747.2604 E_long   =    -19524.9346 Press    =       212.2050 
-Volume   =     10853.4020 
-SHAKE stats (type/ave/delta) on step 315000
-  2 1.08996 7.65503e-07
-  4 0.944964 0
-  5 0.999963 3.64463e-06
-  6 109.47 0.000396119
----------------- Step   315000 ----- CPU =   1036.4644 (sec) ----------------
-TotEng   =     -3385.7391 KinEng   =       661.5980 Temp     =       305.4391 
-PotEng   =     -4047.3371 E_bond   =         0.2537 E_angle  =         3.4515 
-E_dihed  =         0.9821 E_impro  =         0.0000 E_vdwl   =       753.9224 
-E_coul   =     14720.0717 E_long   =    -19526.0184 Press    =      -440.2506 
-Volume   =     10895.6213 
-SHAKE stats (type/ave/delta) on step 320000
-  2 1.09008 7.50694e-07
-  4 0.94507 0
-  5 1.00008 6.73489e-06
-  6 109.47 0.000525186
----------------- Step   320000 ----- CPU =   1053.8310 (sec) ----------------
-TotEng   =     -3401.0514 KinEng   =       660.4270 Temp     =       304.8985 
-PotEng   =     -4061.4784 E_bond   =         0.8991 E_angle  =         3.7158 
-E_dihed  =         0.2499 E_impro  =         0.0000 E_vdwl   =       818.4545 
-E_coul   =     14640.7445 E_long   =    -19525.5421 Press    =       663.0706 
-Volume   =     11007.5899 
-SHAKE stats (type/ave/delta) on step 325000
-  2 1.09008 5.53606e-07
-  4 0.945072 0
-  5 1.00008 5.40471e-06
-  6 109.47 0.000468089
----------------- Step   325000 ----- CPU =   1071.2632 (sec) ----------------
-TotEng   =     -3374.9945 KinEng   =       614.0168 Temp     =       283.4723 
-PotEng   =     -3989.0112 E_bond   =         0.0395 E_angle  =         7.4693 
-E_dihed  =         0.5965 E_impro  =         0.0000 E_vdwl   =       781.6853 
-E_coul   =     14746.9011 E_long   =    -19525.7029 Press    =       165.3373 
-Volume   =     11108.8193 
-SHAKE stats (type/ave/delta) on step 330000
-  2 1.09003 1.91812e-07
-  4 0.945029 0
-  5 1.00003 4.84014e-06
-  6 109.47 0.000340902
----------------- Step   330000 ----- CPU =   1088.4067 (sec) ----------------
-TotEng   =     -3394.2631 KinEng   =       660.7362 Temp     =       305.0412 
-PotEng   =     -4054.9992 E_bond   =         0.1397 E_angle  =         5.6122 
-E_dihed  =         1.3431 E_impro  =         0.0000 E_vdwl   =       759.8662 
-E_coul   =     14704.7107 E_long   =    -19526.6711 Press    =       101.3962 
-Volume   =     10695.6199 
-SHAKE stats (type/ave/delta) on step 335000
-  2 1.0899 1.52466e-06
-  4 0.944909 0
-  5 0.999905 4.3372e-06
-  6 109.47 0.000531076
----------------- Step   335000 ----- CPU =   1105.8140 (sec) ----------------
-TotEng   =     -3350.3404 KinEng   =       657.0600 Temp     =       303.3440 
-PotEng   =     -4007.4004 E_bond   =         0.2534 E_angle  =         1.1779 
-E_dihed  =         3.7944 E_impro  =         0.0000 E_vdwl   =       797.0058 
-E_coul   =     14715.0371 E_long   =    -19524.6690 Press    =       566.8058 
-Volume   =     11139.1792 
-SHAKE stats (type/ave/delta) on step 340000
-  2 1.08998 2.3296e-06
-  4 0.944986 0
-  5 0.999986 6.5766e-06
-  6 109.47 0.000672176
----------------- Step   340000 ----- CPU =   1123.1132 (sec) ----------------
-TotEng   =     -3396.1034 KinEng   =       656.5946 Temp     =       303.1292 
-PotEng   =     -4052.6980 E_bond   =         2.2197 E_angle  =         2.7377 
-E_dihed  =         0.5413 E_impro  =         0.0000 E_vdwl   =       789.9139 
-E_coul   =     14675.4450 E_long   =    -19523.5555 Press    =       575.4243 
-Volume   =     10905.0795 
-SHAKE stats (type/ave/delta) on step 345000
-  2 1.09001 3.91209e-07
-  4 0.945005 0
-  5 1.00001 5.23309e-06
-  6 109.47 0.000541478
----------------- Step   345000 ----- CPU =   1140.4575 (sec) ----------------
-TotEng   =     -3389.2901 KinEng   =       653.8130 Temp     =       301.8450 
-PotEng   =     -4043.1032 E_bond   =         1.3153 E_angle  =         2.8867 
-E_dihed  =         0.1857 E_impro  =         0.0000 E_vdwl   =       830.5153 
-E_coul   =     14647.5254 E_long   =    -19525.5315 Press    =      1340.6856 
-Volume   =     10859.8099 
-SHAKE stats (type/ave/delta) on step 350000
-  2 1.08999 4.12366e-06
-  4 0.944987 0
-  5 0.999987 1.33567e-05
-  6 109.47 0.00180333
----------------- Step   350000 ----- CPU =   1157.8290 (sec) ----------------
-TotEng   =     -3358.0203 KinEng   =       638.0409 Temp     =       294.5635 
-PotEng   =     -3996.0612 E_bond   =         0.2005 E_angle  =         3.7662 
-E_dihed  =         1.6394 E_impro  =         0.0000 E_vdwl   =       794.1154 
-E_coul   =     14728.4209 E_long   =    -19524.2035 Press    =       862.3975 
-Volume   =     10861.4145 
-SHAKE stats (type/ave/delta) on step 355000
-  2 1.08985 4.97865e-06
-  4 0.944873 0
-  5 0.999867 8.55247e-06
-  6 109.47 0.000812995
----------------- Step   355000 ----- CPU =   1174.7983 (sec) ----------------
-TotEng   =     -3400.7895 KinEng   =       645.2788 Temp     =       297.9051 
-PotEng   =     -4046.0683 E_bond   =         1.7732 E_angle  =         2.8910 
-E_dihed  =         0.3361 E_impro  =         0.0000 E_vdwl   =       815.8316 
-E_coul   =     14655.4790 E_long   =    -19522.3793 Press    =       508.0470 
-Volume   =     11002.0132 
-SHAKE stats (type/ave/delta) on step 360000
-  2 1.09003 1.2677e-06
-  4 0.945027 0
-  5 1.00003 3.54576e-06
-  6 109.47 0.000381191
----------------- Step   360000 ----- CPU =   1191.8724 (sec) ----------------
-TotEng   =     -3364.7046 KinEng   =       644.4080 Temp     =       297.5030 
-PotEng   =     -4009.1126 E_bond   =         0.1562 E_angle  =         5.6545 
-E_dihed  =         0.3922 E_impro  =         0.0000 E_vdwl   =       751.0579 
-E_coul   =     14758.1044 E_long   =    -19524.4777 Press    =       -66.1039 
-Volume   =     10890.6232 
-SHAKE stats (type/ave/delta) on step 365000
-  2 1.09011 1.53932e-06
-  4 0.945093 0
-  5 1.0001 6.53976e-06
-  6 109.47 0.000620583
----------------- Step   365000 ----- CPU =   1208.9354 (sec) ----------------
-TotEng   =     -3374.1005 KinEng   =       665.6413 Temp     =       307.3058 
-PotEng   =     -4039.7418 E_bond   =         2.4683 E_angle  =         5.9103 
-E_dihed  =         0.2360 E_impro  =         0.0000 E_vdwl   =       840.2634 
-E_coul   =     14633.9733 E_long   =    -19522.5930 Press    =      1058.5462 
-Volume   =     11054.9992 
-SHAKE stats (type/ave/delta) on step 370000
-  2 1.09001 7.85954e-07
-  4 0.945007 0
-  5 1.00001 5.65626e-06
-  6 109.47 0.000720764
----------------- Step   370000 ----- CPU =   1226.1804 (sec) ----------------
-TotEng   =     -3457.9433 KinEng   =       614.3117 Temp     =       283.6085 
-PotEng   =     -4072.2550 E_bond   =         0.6714 E_angle  =         3.7390 
-E_dihed  =         0.7909 E_impro  =         0.0000 E_vdwl   =       776.7063 
-E_coul   =     14664.8205 E_long   =    -19518.9831 Press    =      -569.0736 
-Volume   =     10973.8529 
-SHAKE stats (type/ave/delta) on step 375000
-  2 1.08995 6.35202e-07
-  4 0.944956 0
-  5 0.999955 4.83314e-06
-  6 109.47 0.000489793
----------------- Step   375000 ----- CPU =   1243.3345 (sec) ----------------
-TotEng   =     -3400.9387 KinEng   =       666.8594 Temp     =       307.8681 
-PotEng   =     -4067.7981 E_bond   =         0.4734 E_angle  =         3.8153 
-E_dihed  =         3.1182 E_impro  =         0.0000 E_vdwl   =       847.7864 
-E_coul   =     14603.8701 E_long   =    -19526.8614 Press    =      1021.3188 
-Volume   =     11120.4803 
-SHAKE stats (type/ave/delta) on step 380000
-  2 1.08992 1.19737e-06
-  4 0.944931 0
-  5 0.999928 4.35719e-06
-  6 109.47 0.000543346
----------------- Step   380000 ----- CPU =   1258.7443 (sec) ----------------
-TotEng   =     -3396.1025 KinEng   =       654.0505 Temp     =       301.9547 
-PotEng   =     -4050.1530 E_bond   =         0.4436 E_angle  =         4.1508 
-E_dihed  =         0.9697 E_impro  =         0.0000 E_vdwl   =       813.5728 
-E_coul   =     14653.3188 E_long   =    -19522.6087 Press    =       782.4612 
-Volume   =     10867.8760 
-SHAKE stats (type/ave/delta) on step 385000
-  2 1.08998 3.76999e-07
-  4 0.944982 0
-  5 0.999981 4.78201e-06
-  6 109.47 0.00042623
----------------- Step   385000 ----- CPU =   1274.1500 (sec) ----------------
-TotEng   =     -3385.3844 KinEng   =       658.0257 Temp     =       303.7899 
-PotEng   =     -4043.4101 E_bond   =         0.4190 E_angle  =         3.2068 
-E_dihed  =         0.6781 E_impro  =         0.0000 E_vdwl   =       741.1491 
-E_coul   =     14735.7197 E_long   =    -19524.5827 Press    =      -674.6062 
-Volume   =     11007.1962 
-SHAKE stats (type/ave/delta) on step 390000
-  2 1.08997 3.1716e-07
-  4 0.944972 0
-  5 0.999971 3.89273e-06
-  6 109.47 0.000455018
----------------- Step   390000 ----- CPU =   1289.3729 (sec) ----------------
-TotEng   =     -3337.9827 KinEng   =       669.7354 Temp     =       309.1959 
-PotEng   =     -4007.7181 E_bond   =         4.5357 E_angle  =         2.5775 
-E_dihed  =         0.2029 E_impro  =         0.0000 E_vdwl   =       707.8490 
-E_coul   =     14799.8807 E_long   =    -19522.7640 Press    =     -1691.5155 
-Volume   =     11368.8605 
-SHAKE stats (type/ave/delta) on step 395000
-  2 1.08989 5.77479e-07
-  4 0.944907 0
-  5 0.9999 5.45326e-06
-  6 109.47 0.000480698
----------------- Step   395000 ----- CPU =   1304.4150 (sec) ----------------
-TotEng   =     -3381.0268 KinEng   =       644.5147 Temp     =       297.5523 
-PotEng   =     -4025.5415 E_bond   =         1.0958 E_angle  =         2.1326 
-E_dihed  =         1.2384 E_impro  =         0.0000 E_vdwl   =       753.4816 
-E_coul   =     14740.7629 E_long   =    -19524.2528 Press    =       170.9164 
-Volume   =     10751.2667 
-SHAKE stats (type/ave/delta) on step 400000
-  2 1.08991 1.80739e-06
-  4 0.944919 0
-  5 0.999915 7.62658e-06
-  6 109.47 0.0006159
----------------- Step   400000 ----- CPU =   1319.3375 (sec) ----------------
-TotEng   =     -3341.4244 KinEng   =       659.8895 Temp     =       304.6503 
-PotEng   =     -4001.3139 E_bond   =         0.6876 E_angle  =         5.2884 
-E_dihed  =         0.0939 E_impro  =         0.0000 E_vdwl   =       714.5154 
-E_coul   =     14799.4326 E_long   =    -19521.3318 Press    =     -1046.0972 
-Volume   =     11015.2172 
-SHAKE stats (type/ave/delta) on step 405000
-  2 1.09006 1.60026e-06
-  4 0.945052 0
-  5 1.00006 4.76107e-06
-  6 109.47 0.000425771
----------------- Step   405000 ----- CPU =   1335.8011 (sec) ----------------
-TotEng   =     -3287.0280 KinEng   =       653.4161 Temp     =       301.6618 
-PotEng   =     -3940.4442 E_bond   =         0.5876 E_angle  =         3.7802 
-E_dihed  =         0.0252 E_impro  =         0.0000 E_vdwl   =       730.2816 
-E_coul   =     14845.9596 E_long   =    -19521.0785 Press    =      -233.2719 
-Volume   =     11041.7228 
-SHAKE stats (type/ave/delta) on step 410000
-  2 1.08992 2.24393e-06
-  4 0.944929 0
-  5 0.999925 7.79285e-06
-  6 109.47 0.000542957
----------------- Step   410000 ----- CPU =   1352.0268 (sec) ----------------
-TotEng   =     -3343.8564 KinEng   =       680.5934 Temp     =       314.2087 
-PotEng   =     -4024.4497 E_bond   =         0.1067 E_angle  =         2.0996 
-E_dihed  =         0.1673 E_impro  =         0.0000 E_vdwl   =       826.7883 
-E_coul   =     14667.2260 E_long   =    -19520.8377 Press    =      1385.0894 
-Volume   =     10817.6505 
-SHAKE stats (type/ave/delta) on step 415000
-  2 1.08999 5.23042e-07
-  4 0.94499 0
-  5 0.99999 5.34202e-06
-  6 109.47 0.00042026
----------------- Step   415000 ----- CPU =   1368.9173 (sec) ----------------
-TotEng   =     -3371.1595 KinEng   =       666.0480 Temp     =       307.4935 
-PotEng   =     -4037.2075 E_bond   =         1.0189 E_angle  =         2.9733 
-E_dihed  =         0.3542 E_impro  =         0.0000 E_vdwl   =       803.3436 
-E_coul   =     14680.6231 E_long   =    -19525.5207 Press    =       609.0351 
-Volume   =     10964.4967 
-SHAKE stats (type/ave/delta) on step 420000
-  2 1.08995 6.06822e-07
-  4 0.944957 0
-  5 0.999956 5.60492e-06
-  6 109.47 0.000499585
----------------- Step   420000 ----- CPU =   1385.4254 (sec) ----------------
-TotEng   =     -3342.6701 KinEng   =       662.1957 Temp     =       305.7150 
-PotEng   =     -4004.8657 E_bond   =         1.6467 E_angle  =         2.5987 
-E_dihed  =         1.1463 E_impro  =         0.0000 E_vdwl   =       770.1435 
-E_coul   =     14743.0877 E_long   =    -19523.4886 Press    =       662.7588 
-Volume   =     10813.6058 
-SHAKE stats (type/ave/delta) on step 425000
-  2 1.09001 1.06731e-06
-  4 0.945006 6.66134e-16
-  5 1.00001 5.73519e-06
-  6 109.47 0.000436467
----------------- Step   425000 ----- CPU =   1402.0412 (sec) ----------------
-TotEng   =     -3390.2382 KinEng   =       622.1198 Temp     =       287.2133 
-PotEng   =     -4012.3580 E_bond   =         0.2718 E_angle  =         3.5510 
-E_dihed  =         0.1512 E_impro  =         0.0000 E_vdwl   =       741.6027 
-E_coul   =     14765.9406 E_long   =    -19523.8753 Press    =      -397.8047 
-Volume   =     10895.9889 
-SHAKE stats (type/ave/delta) on step 430000
-  2 1.08991 5.78176e-07
-  4 0.944923 0
-  5 0.999919 4.33668e-06
-  6 109.47 0.000456808
----------------- Step   430000 ----- CPU =   1418.5571 (sec) ----------------
-TotEng   =     -3393.3257 KinEng   =       623.1686 Temp     =       287.6974 
-PotEng   =     -4016.4943 E_bond   =         0.0060 E_angle  =         4.2521 
-E_dihed  =         1.0972 E_impro  =         0.0000 E_vdwl   =       754.9174 
-E_coul   =     14746.1825 E_long   =    -19522.9496 Press    =       -51.1085 
-Volume   =     10880.4527 
-SHAKE stats (type/ave/delta) on step 435000
-  2 1.08999 9.29352e-07
-  4 0.944989 0
-  5 0.99999 4.32397e-06
-  6 109.47 0.000454042
----------------- Step   435000 ----- CPU =   1435.1253 (sec) ----------------
-TotEng   =     -3347.3481 KinEng   =       652.1489 Temp     =       301.0767 
-PotEng   =     -3999.4969 E_bond   =         1.0698 E_angle  =         3.3082 
-E_dihed  =         1.1117 E_impro  =         0.0000 E_vdwl   =       781.8085 
-E_coul   =     14737.4645 E_long   =    -19524.2597 Press    =       545.6903 
-Volume   =     10808.3791 
-SHAKE stats (type/ave/delta) on step 440000
-  2 1.08999 9.15212e-07
-  4 0.944993 0
-  5 0.999994 8.61666e-06
-  6 109.47 0.000549382
----------------- Step   440000 ----- CPU =   1451.8081 (sec) ----------------
-TotEng   =     -3370.0299 KinEng   =       650.4285 Temp     =       300.2825 
-PotEng   =     -4020.4584 E_bond   =         1.1808 E_angle  =         3.9673 
-E_dihed  =         2.7690 E_impro  =         0.0000 E_vdwl   =       753.1585 
-E_coul   =     14740.6407 E_long   =    -19522.1747 Press    =      -175.5310 
-Volume   =     10997.6450 
-SHAKE stats (type/ave/delta) on step 445000
-  2 1.0899 4.92689e-08
-  4 0.944912 0
-  5 0.999907 4.42843e-06
-  6 109.47 0.000350105
----------------- Step   445000 ----- CPU =   1468.6414 (sec) ----------------
-TotEng   =     -3431.4568 KinEng   =       637.3101 Temp     =       294.2262 
-PotEng   =     -4068.7670 E_bond   =         0.5773 E_angle  =         4.6647 
-E_dihed  =         0.5318 E_impro  =         0.0000 E_vdwl   =       842.7847 
-E_coul   =     14609.6143 E_long   =    -19526.9397 Press    =       896.6420 
-Volume   =     10913.2081 
-SHAKE stats (type/ave/delta) on step 450000
-  2 1.09001 2.71028e-06
-  4 0.945004 0
-  5 1.00001 7.33031e-06
-  6 109.47 0.000592013
----------------- Step   450000 ----- CPU =   1485.5911 (sec) ----------------
-TotEng   =     -3357.8457 KinEng   =       672.7443 Temp     =       310.5850 
-PotEng   =     -4030.5900 E_bond   =         0.5015 E_angle  =         5.6604 
-E_dihed  =         0.8723 E_impro  =         0.0000 E_vdwl   =       724.2378 
-E_coul   =     14762.9363 E_long   =    -19524.7983 Press    =      -438.5461 
-Volume   =     10701.3685 
-SHAKE stats (type/ave/delta) on step 455000
-  2 1.09009 8.88855e-07
-  4 0.945074 0
-  5 1.00008 5.59272e-06
-  6 109.47 0.000482408
----------------- Step   455000 ----- CPU =   1502.1922 (sec) ----------------
-TotEng   =     -3417.0352 KinEng   =       618.1849 Temp     =       285.3966 
-PotEng   =     -4035.2201 E_bond   =         0.2009 E_angle  =         4.2584 
-E_dihed  =         0.2602 E_impro  =         0.0000 E_vdwl   =       740.6779 
-E_coul   =     14743.4611 E_long   =    -19524.0786 Press    =      -404.5270 
-Volume   =     10896.3826 
-SHAKE stats (type/ave/delta) on step 460000
-  2 1.08995 3.23681e-06
-  4 0.944956 0
-  5 0.999954 6.5967e-06
-  6 109.47 0.000550404
----------------- Step   460000 ----- CPU =   1518.8475 (sec) ----------------
-TotEng   =     -3429.9728 KinEng   =       639.4982 Temp     =       295.2363 
-PotEng   =     -4069.4711 E_bond   =         0.2252 E_angle  =         8.7515 
-E_dihed  =         1.0502 E_impro  =         0.0000 E_vdwl   =       741.2107 
-E_coul   =     14703.3123 E_long   =    -19524.0210 Press    =      -599.8092 
-Volume   =     10852.9270 
-SHAKE stats (type/ave/delta) on step 465000
-  2 1.09001 3.26702e-07
-  4 0.945009 0
-  5 1.00001 3.98256e-06
-  6 109.47 0.000347361
----------------- Step   465000 ----- CPU =   1535.5349 (sec) ----------------
-TotEng   =     -3396.1531 KinEng   =       638.3398 Temp     =       294.7015 
-PotEng   =     -4034.4929 E_bond   =         0.4798 E_angle  =         6.5089 
-E_dihed  =         0.1084 E_impro  =         0.0000 E_vdwl   =       811.2719 
-E_coul   =     14672.3552 E_long   =    -19525.2170 Press    =       965.9626 
-Volume   =     10801.5903 
-SHAKE stats (type/ave/delta) on step 470000
-  2 1.09001 1.02709e-06
-  4 0.94501 0
-  5 1.00001 6.23374e-06
-  6 109.47 0.000556454
----------------- Step   470000 ----- CPU =   1552.4197 (sec) ----------------
-TotEng   =     -3439.0759 KinEng   =       631.4943 Temp     =       291.5412 
-PotEng   =     -4070.5702 E_bond   =         0.1215 E_angle  =         4.7027 
-E_dihed  =         0.3742 E_impro  =         0.0000 E_vdwl   =       792.3427 
-E_coul   =     14658.2959 E_long   =    -19526.4072 Press    =       370.3188 
-Volume   =     10786.9617 
-SHAKE stats (type/ave/delta) on step 475000
-  2 1.08993 1.64749e-06
-  4 0.94494 0
-  5 0.999937 6.95141e-06
-  6 109.47 0.000777176
----------------- Step   475000 ----- CPU =   1569.0853 (sec) ----------------
-TotEng   =     -3370.0810 KinEng   =       641.5207 Temp     =       296.1700 
-PotEng   =     -4011.6017 E_bond   =         0.1605 E_angle  =         4.3252 
-E_dihed  =         2.8585 E_impro  =         0.0000 E_vdwl   =       803.8742 
-E_coul   =     14698.9386 E_long   =    -19521.7586 Press    =       711.0633 
-Volume   =     11020.9659 
-SHAKE stats (type/ave/delta) on step 480000
-  2 1.09001 2.96347e-07
-  4 0.945012 0
-  5 1.00001 3.68444e-06
-  6 109.47 0.000387062
----------------- Step   480000 ----- CPU =   1585.7367 (sec) ----------------
-TotEng   =     -3326.0508 KinEng   =       657.2689 Temp     =       303.4405 
-PotEng   =     -3983.3197 E_bond   =         0.3373 E_angle  =         5.2392 
-E_dihed  =         0.4116 E_impro  =         0.0000 E_vdwl   =       741.6009 
-E_coul   =     14792.6470 E_long   =    -19523.5559 Press    =      -174.9075 
-Volume   =     10971.8890 
-SHAKE stats (type/ave/delta) on step 485000
-  2 1.09003 1.52518e-06
-  4 0.945022 0
-  5 1.00002 4.95675e-06
-  6 109.47 0.000458824
----------------- Step   485000 ----- CPU =   1602.4959 (sec) ----------------
-TotEng   =     -3370.9165 KinEng   =       644.8641 Temp     =       297.7136 
-PotEng   =     -4015.7806 E_bond   =         0.8026 E_angle  =         5.3537 
-E_dihed  =         3.0510 E_impro  =         0.0000 E_vdwl   =       778.5588 
-E_coul   =     14719.5251 E_long   =    -19523.0718 Press    =       417.6082 
-Volume   =     10877.4888 
-SHAKE stats (type/ave/delta) on step 490000
-  2 1.08989 1.51165e-06
-  4 0.944906 0
-  5 0.999901 4.55963e-06
-  6 109.47 0.000464789
----------------- Step   490000 ----- CPU =   1619.3830 (sec) ----------------
-TotEng   =     -3377.0790 KinEng   =       644.1970 Temp     =       297.4056 
-PotEng   =     -4021.2760 E_bond   =         0.0464 E_angle  =         6.1495 
-E_dihed  =         1.1580 E_impro  =         0.0000 E_vdwl   =       801.7749 
-E_coul   =     14694.2582 E_long   =    -19524.6630 Press    =       749.2262 
-Volume   =     10936.5783 
-SHAKE stats (type/ave/delta) on step 495000
-  2 1.08997 6.66632e-07
-  4 0.944971 0
-  5 0.999971 4.26714e-06
-  6 109.47 0.000359576
----------------- Step   495000 ----- CPU =   1636.5346 (sec) ----------------
-TotEng   =     -3330.0378 KinEng   =       648.1560 Temp     =       299.2334 
-PotEng   =     -3978.1939 E_bond   =         0.3641 E_angle  =         4.4694 
-E_dihed  =         0.2110 E_impro  =         0.0000 E_vdwl   =       740.7256 
-E_coul   =     14797.6664 E_long   =    -19521.6304 Press    =      -122.9939 
-Volume   =     11068.0287 
-SHAKE stats (type/ave/delta) on step 500000
-  2 1.09002 3.6892e-06
-  4 0.945011 0
-  5 1.00002 1.68297e-05
-  6 109.47 0.000959669
----------------- Step   500000 ----- CPU =   1653.6499 (sec) ----------------
-TotEng   =     -3393.0723 KinEng   =       648.4887 Temp     =       299.3870 
-PotEng   =     -4041.5610 E_bond   =         0.4871 E_angle  =         3.9903 
-E_dihed  =         0.0887 E_impro  =         0.0000 E_vdwl   =       759.9683 
-E_coul   =     14717.4403 E_long   =    -19523.5357 Press    =      -869.1048 
-Volume   =     11214.0144 
-SHAKE stats (type/ave/delta) on step 505000
-  2 1.08998 1.27946e-06
-  4 0.944983 0
-  5 0.999983 7.92992e-06
-  6 109.47 0.000868958
----------------- Step   505000 ----- CPU =   1669.4122 (sec) ----------------
-TotEng   =     -3382.3634 KinEng   =       680.5425 Temp     =       314.1852 
-PotEng   =     -4062.9059 E_bond   =         1.0808 E_angle  =         4.2784 
-E_dihed  =         0.4004 E_impro  =         0.0000 E_vdwl   =       724.0884 
-E_coul   =     14735.1967 E_long   =    -19527.9505 Press    =      -871.1084 
-Volume   =     10886.5091 
-SHAKE stats (type/ave/delta) on step 510000
-  2 1.09006 7.81721e-07
-  4 0.945051 0
-  5 1.00005 6.37118e-06
-  6 109.47 0.000622826
----------------- Step   510000 ----- CPU =   1685.1774 (sec) ----------------
-TotEng   =     -3393.8284 KinEng   =       632.9900 Temp     =       292.2317 
-PotEng   =     -4026.8184 E_bond   =         0.7866 E_angle  =         3.5353 
-E_dihed  =         0.3177 E_impro  =         0.0000 E_vdwl   =       797.6889 
-E_coul   =     14691.9942 E_long   =    -19521.1411 Press    =       406.8740 
-Volume   =     11070.4658 
-SHAKE stats (type/ave/delta) on step 515000
-  2 1.08992 1.14244e-06
-  4 0.944931 0
-  5 0.999927 5.20337e-06
-  6 109.47 0.000535923
----------------- Step   515000 ----- CPU =   1700.9513 (sec) ----------------
-TotEng   =     -3407.7412 KinEng   =       662.6632 Temp     =       305.9309 
-PotEng   =     -4070.4044 E_bond   =         0.2972 E_angle  =         5.1339 
-E_dihed  =         1.2970 E_impro  =         0.0000 E_vdwl   =       784.7618 
-E_coul   =     14663.5895 E_long   =    -19525.4838 Press    =       -16.6519 
-Volume   =     10875.8599 
-SHAKE stats (type/ave/delta) on step 520000
-  2 1.0899 2.20884e-06
-  4 0.944913 0
-  5 0.999909 6.78812e-06
-  6 109.47 0.000683026
----------------- Step   520000 ----- CPU =   1716.2659 (sec) ----------------
-TotEng   =     -3455.8176 KinEng   =       624.6776 Temp     =       288.3941 
-PotEng   =     -4080.4953 E_bond   =         0.5049 E_angle  =         3.1651 
-E_dihed  =         0.4036 E_impro  =         0.0000 E_vdwl   =       784.8227 
-E_coul   =     14654.2418 E_long   =    -19523.6334 Press    =      -350.5367 
-Volume   =     10947.0154 
-SHAKE stats (type/ave/delta) on step 525000
-  2 1.08995 1.47469e-06
-  4 0.944959 0
-  5 0.999957 7.67192e-06
-  6 109.47 0.000662299
----------------- Step   525000 ----- CPU =   1732.0612 (sec) ----------------
-TotEng   =     -3443.7886 KinEng   =       624.5098 Temp     =       288.3167 
-PotEng   =     -4068.2984 E_bond   =         0.0455 E_angle  =         4.5661 
-E_dihed  =         0.3720 E_impro  =         0.0000 E_vdwl   =       794.2425 
-E_coul   =     14658.4947 E_long   =    -19526.0193 Press    =      -192.0671 
-Volume   =     11074.0206 
-SHAKE stats (type/ave/delta) on step 530000
-  2 1.08999 7.32769e-07
-  4 0.944988 0
-  5 0.999989 5.54523e-06
-  6 109.47 0.000441393
----------------- Step   530000 ----- CPU =   1748.8820 (sec) ----------------
-TotEng   =     -3419.8957 KinEng   =       620.0495 Temp     =       286.2575 
-PotEng   =     -4039.9451 E_bond   =         2.3578 E_angle  =         3.0514 
-E_dihed  =         0.8041 E_impro  =         0.0000 E_vdwl   =       874.6601 
-E_coul   =     14604.2936 E_long   =    -19525.1122 Press    =      2316.7030 
-Volume   =     10809.7855 
-SHAKE stats (type/ave/delta) on step 535000
-  2 1.08987 2.79455e-06
-  4 0.944888 0
-  5 0.999881 8.60595e-06
-  6 109.47 0.000728732
----------------- Step   535000 ----- CPU =   1765.2893 (sec) ----------------
-TotEng   =     -3306.7571 KinEng   =       677.8057 Temp     =       312.9217 
-PotEng   =     -3984.5628 E_bond   =         0.0183 E_angle  =         3.3556 
-E_dihed  =         1.3503 E_impro  =         0.0000 E_vdwl   =       781.2852 
-E_coul   =     14755.4618 E_long   =    -19526.0340 Press    =       924.5610 
-Volume   =     10864.5960 
-SHAKE stats (type/ave/delta) on step 540000
-  2 1.08997 4.26147e-07
-  4 0.944976 0
-  5 0.999975 6.15011e-06
-  6 109.47 0.000487554
----------------- Step   540000 ----- CPU =   1781.4518 (sec) ----------------
-TotEng   =     -3374.9598 KinEng   =       649.0543 Temp     =       299.6481 
-PotEng   =     -4024.0141 E_bond   =         0.6901 E_angle  =         3.1557 
-E_dihed  =         0.3464 E_impro  =         0.0000 E_vdwl   =       782.0326 
-E_coul   =     14713.7595 E_long   =    -19523.9984 Press    =       311.4259 
-Volume   =     10873.6537 
-SHAKE stats (type/ave/delta) on step 545000
-  2 1.09008 2.7972e-06
-  4 0.945069 0
-  5 1.00007 8.42275e-06
-  6 109.47 0.000729401
----------------- Step   545000 ----- CPU =   1798.2041 (sec) ----------------
-TotEng   =     -3363.2827 KinEng   =       643.8556 Temp     =       297.2480 
-PotEng   =     -4007.1383 E_bond   =         0.6162 E_angle  =         4.1576 
-E_dihed  =         1.9247 E_impro  =         0.0000 E_vdwl   =       777.0079 
-E_coul   =     14733.6089 E_long   =    -19524.4534 Press    =       137.1874 
-Volume   =     11001.8032 
-SHAKE stats (type/ave/delta) on step 550000
-  2 1.08981 5.80618e-07
-  4 0.944839 0
-  5 0.99983 3.9528e-06
-  6 109.47 0.000373209
----------------- Step   550000 ----- CPU =   1815.0824 (sec) ----------------
-TotEng   =     -3457.9358 KinEng   =       634.4982 Temp     =       292.9280 
-PotEng   =     -4092.4340 E_bond   =         0.2718 E_angle  =         5.1544 
-E_dihed  =         0.8334 E_impro  =         0.0000 E_vdwl   =       733.0731 
-E_coul   =     14693.5660 E_long   =    -19525.3326 Press    =     -1356.9833 
-Volume   =     11036.1128 
-SHAKE stats (type/ave/delta) on step 555000
-  2 1.08993 1.83051e-06
-  4 0.944942 0
-  5 0.999939 4.04421e-06
-  6 109.47 0.000404012
----------------- Step   555000 ----- CPU =   1831.8119 (sec) ----------------
-TotEng   =     -3419.3223 KinEng   =       638.6669 Temp     =       294.8525 
-PotEng   =     -4057.9892 E_bond   =         0.3750 E_angle  =         2.8854 
-E_dihed  =         0.7681 E_impro  =         0.0000 E_vdwl   =       826.5958 
-E_coul   =     14636.9528 E_long   =    -19525.5664 Press    =      1086.7927 
-Volume   =     10871.5024 
-SHAKE stats (type/ave/delta) on step 560000
-  2 1.08998 9.19455e-07
-  4 0.944979 0
-  5 0.999979 4.12021e-06
-  6 109.47 0.000432057
----------------- Step   560000 ----- CPU =   1848.5241 (sec) ----------------
-TotEng   =     -3412.1027 KinEng   =       642.1783 Temp     =       296.4737 
-PotEng   =     -4054.2810 E_bond   =         0.4458 E_angle  =         2.0328 
-E_dihed  =         1.5502 E_impro  =         0.0000 E_vdwl   =       756.7921 
-E_coul   =     14710.0991 E_long   =    -19525.2009 Press    =       -25.7503 
-Volume   =     10669.8619 
-SHAKE stats (type/ave/delta) on step 565000
-  2 1.09007 1.28648e-06
-  4 0.945058 0
-  5 1.00006 1.0484e-05
-  6 109.47 0.000888594
----------------- Step   565000 ----- CPU =   1865.3965 (sec) ----------------
-TotEng   =     -3385.3111 KinEng   =       636.3873 Temp     =       293.8001 
-PotEng   =     -4021.6984 E_bond   =         0.6260 E_angle  =         3.5896 
-E_dihed  =         0.5828 E_impro  =         0.0000 E_vdwl   =       748.9134 
-E_coul   =     14746.6855 E_long   =    -19522.0957 Press    =       -47.0357 
-Volume   =     10785.4215 
-SHAKE stats (type/ave/delta) on step 570000
-  2 1.08995 8.03426e-07
-  4 0.944958 1.44329e-15
-  5 0.999956 8.12303e-06
-  6 109.47 0.000612885
----------------- Step   570000 ----- CPU =   1881.9727 (sec) ----------------
-TotEng   =     -3373.4685 KinEng   =       651.4872 Temp     =       300.7713 
-PotEng   =     -4024.9557 E_bond   =         0.1310 E_angle  =         2.3577 
-E_dihed  =         0.5990 E_impro  =         0.0000 E_vdwl   =       762.4715 
-E_coul   =     14735.2187 E_long   =    -19525.7336 Press    =      -428.7381 
-Volume   =     11129.0028 
-SHAKE stats (type/ave/delta) on step 575000
-  2 1.09004 6.0499e-07
-  4 0.945037 0
-  5 1.00004 3.81811e-06
-  6 109.47 0.000461844
----------------- Step   575000 ----- CPU =   1898.6891 (sec) ----------------
-TotEng   =     -3385.8465 KinEng   =       656.0085 Temp     =       302.8586 
-PotEng   =     -4041.8550 E_bond   =         0.1710 E_angle  =         7.1030 
-E_dihed  =         0.4709 E_impro  =         0.0000 E_vdwl   =       773.4015 
-E_coul   =     14704.3124 E_long   =    -19527.3138 Press    =      -141.5534 
-Volume   =     11005.0281 
-SHAKE stats (type/ave/delta) on step 580000
-  2 1.09015 1.80916e-06
-  4 0.945128 0
-  5 1.00014 6.76263e-06
-  6 109.47 0.000668751
----------------- Step   580000 ----- CPU =   1915.3442 (sec) ----------------
-TotEng   =     -3406.0555 KinEng   =       636.5984 Temp     =       293.8976 
-PotEng   =     -4042.6540 E_bond   =         0.5673 E_angle  =         5.7173 
-E_dihed  =         1.4719 E_impro  =         0.0000 E_vdwl   =       798.5427 
-E_coul   =     14673.3396 E_long   =    -19522.2928 Press    =       517.7641 
-Volume   =     10893.5510 
-SHAKE stats (type/ave/delta) on step 585000
-  2 1.08999 1.43827e-06
-  4 0.944995 0
-  5 0.999994 6.87023e-06
-  6 109.47 0.000455201
----------------- Step   585000 ----- CPU =   1932.1765 (sec) ----------------
-TotEng   =     -3359.6348 KinEng   =       638.8281 Temp     =       294.9269 
-PotEng   =     -3998.4628 E_bond   =         0.2231 E_angle  =         3.0225 
-E_dihed  =         0.9528 E_impro  =         0.0000 E_vdwl   =       727.3115 
-E_coul   =     14793.4471 E_long   =    -19523.4199 Press    =      -726.9474 
-Volume   =     11112.4710 
-SHAKE stats (type/ave/delta) on step 590000
-  2 1.08995 4.45304e-06
-  4 0.94496 0
-  5 0.999959 8.51957e-06
-  6 109.47 0.000744028
----------------- Step   590000 ----- CPU =   1948.8703 (sec) ----------------
-TotEng   =     -3353.6447 KinEng   =       654.1609 Temp     =       302.0056 
-PotEng   =     -4007.8056 E_bond   =         0.4431 E_angle  =         5.2678 
-E_dihed  =         2.6987 E_impro  =         0.0000 E_vdwl   =       774.9805 
-E_coul   =     14733.0767 E_long   =    -19524.2723 Press    =      -187.5332 
-Volume   =     11232.5645 
-SHAKE stats (type/ave/delta) on step 595000
-  2 1.09003 3.59692e-06
-  4 0.945029 0
-  5 1.00003 9.62297e-06
-  6 109.47 0.00101026
----------------- Step   595000 ----- CPU =   1965.5788 (sec) ----------------
-TotEng   =     -3427.0144 KinEng   =       644.9055 Temp     =       297.7327 
-PotEng   =     -4071.9199 E_bond   =         0.3055 E_angle  =         3.2346 
-E_dihed  =         0.1120 E_impro  =         0.0000 E_vdwl   =       790.5445 
-E_coul   =     14659.7794 E_long   =    -19525.8958 Press    =       -21.9216 
-Volume   =     10885.9795 
-SHAKE stats (type/ave/delta) on step 600000
-  2 1.09002 3.63464e-07
-  4 0.945017 0
-  5 1.00002 3.89083e-06
-  6 109.47 0.000378641
----------------- Step   600000 ----- CPU =   1982.4631 (sec) ----------------
-TotEng   =     -3391.8244 KinEng   =       641.2314 Temp     =       296.0365 
-PotEng   =     -4033.0558 E_bond   =         0.1273 E_angle  =         5.1785 
-E_dihed  =         0.4577 E_impro  =         0.0000 E_vdwl   =       780.4353 
-E_coul   =     14706.0186 E_long   =    -19525.2731 Press    =        53.8015 
-Volume   =     11026.1352 
-SHAKE stats (type/ave/delta) on step 605000
-  2 1.08997 3.89215e-06
-  4 0.944979 0
-  5 0.999977 1.04308e-05
-  6 109.47 0.000948888
----------------- Step   605000 ----- CPU =   1999.0487 (sec) ----------------
-TotEng   =     -3332.6348 KinEng   =       658.7212 Temp     =       304.1110 
-PotEng   =     -3991.3559 E_bond   =         0.7185 E_angle  =         4.9603 
-E_dihed  =         0.6309 E_impro  =         0.0000 E_vdwl   =       799.9139 
-E_coul   =     14726.6715 E_long   =    -19524.2511 Press    =      1421.2980 
-Volume   =     10765.9404 
-SHAKE stats (type/ave/delta) on step 610000
-  2 1.09007 1.00772e-06
-  4 0.945059 0
-  5 1.00006 6.84919e-06
-  6 109.47 0.000609613
----------------- Step   610000 ----- CPU =   2015.8078 (sec) ----------------
-TotEng   =     -3382.2400 KinEng   =       632.9158 Temp     =       292.1974 
-PotEng   =     -4015.1558 E_bond   =         1.1332 E_angle  =         4.3723 
-E_dihed  =         0.8049 E_impro  =         0.0000 E_vdwl   =       758.1861 
-E_coul   =     14743.1371 E_long   =    -19522.7894 Press    =      -295.5942 
-Volume   =     10964.7547 
-SHAKE stats (type/ave/delta) on step 615000
-  2 1.09016 9.04182e-08
-  4 0.945138 0
-  5 1.00015 3.61485e-06
-  6 109.47 0.000350307
----------------- Step   615000 ----- CPU =   2032.3506 (sec) ----------------
-TotEng   =     -3361.7780 KinEng   =       645.3683 Temp     =       297.9464 
-PotEng   =     -4007.1463 E_bond   =         0.1831 E_angle  =         6.2125 
-E_dihed  =         0.5802 E_impro  =         0.0000 E_vdwl   =       772.8743 
-E_coul   =     14736.0904 E_long   =    -19523.0867 Press    =       226.2977 
-Volume   =     11037.1669 
-SHAKE stats (type/ave/delta) on step 620000
-  2 1.09005 4.00626e-06
-  4 0.945042 0
-  5 1.00004 1.11813e-05
-  6 109.47 0.000854289
----------------- Step   620000 ----- CPU =   2048.8197 (sec) ----------------
-TotEng   =     -3390.9219 KinEng   =       644.1474 Temp     =       297.3827 
-PotEng   =     -4035.0693 E_bond   =         2.4789 E_angle  =         5.3080 
-E_dihed  =         0.3232 E_impro  =         0.0000 E_vdwl   =       795.5821 
-E_coul   =     14683.8181 E_long   =    -19522.5797 Press    =       477.6736 
-Volume   =     10758.6400 
-SHAKE stats (type/ave/delta) on step 625000
-  2 1.08993 9.01572e-07
-  4 0.944943 0
-  5 0.99994 5.88495e-06
-  6 109.47 0.000459987
----------------- Step   625000 ----- CPU =   2065.1872 (sec) ----------------
-TotEng   =     -3341.4003 KinEng   =       658.0705 Temp     =       303.8106 
-PotEng   =     -3999.4707 E_bond   =         0.0879 E_angle  =         4.1536 
-E_dihed  =         0.3626 E_impro  =         0.0000 E_vdwl   =       763.3885 
-E_coul   =     14756.3052 E_long   =    -19523.7685 Press    =       263.9200 
-Volume   =     11048.0377 
-SHAKE stats (type/ave/delta) on step 630000
-  2 1.09008 4.0552e-07
-  4 0.945067 0
-  5 1.00007 3.80097e-06
-  6 109.47 0.000373687
----------------- Step   630000 ----- CPU =   2080.7214 (sec) ----------------
-TotEng   =     -3383.3076 KinEng   =       661.2133 Temp     =       305.2615 
-PotEng   =     -4044.5209 E_bond   =         0.7228 E_angle  =         5.3979 
-E_dihed  =         0.1487 E_impro  =         0.0000 E_vdwl   =       726.9963 
-E_coul   =     14746.7355 E_long   =    -19524.5222 Press    =      -735.9769 
-Volume   =     10971.2497 
-SHAKE stats (type/ave/delta) on step 635000
-  2 1.08995 4.83585e-07
-  4 0.944955 0
-  5 0.999953 5.20233e-06
-  6 109.47 0.000442198
----------------- Step   635000 ----- CPU =   2096.2886 (sec) ----------------
-TotEng   =     -3381.1018 KinEng   =       632.0386 Temp     =       291.7924 
-PotEng   =     -4013.1404 E_bond   =         0.4550 E_angle  =         3.7050 
-E_dihed  =         0.9980 E_impro  =         0.0000 E_vdwl   =       762.5608 
-E_coul   =     14742.8332 E_long   =    -19523.6924 Press    =       501.0542 
-Volume   =     10581.4404 
-SHAKE stats (type/ave/delta) on step 640000
-  2 1.09004 1.10029e-06
-  4 0.945034 0
-  5 1.00004 4.68367e-06
-  6 109.47 0.000418042
----------------- Step   640000 ----- CPU =   2111.9401 (sec) ----------------
-TotEng   =     -3433.7665 KinEng   =       632.5628 Temp     =       292.0344 
-PotEng   =     -4066.3293 E_bond   =         1.1181 E_angle  =         3.7478 
-E_dihed  =         0.1054 E_impro  =         0.0000 E_vdwl   =       771.5090 
-E_coul   =     14681.4695 E_long   =    -19524.2791 Press    =      -350.4283 
-Volume   =     10977.4857 
-SHAKE stats (type/ave/delta) on step 645000
-  2 1.08999 1.14258e-06
-  4 0.94499 0
-  5 0.99999 4.84649e-06
-  6 109.47 0.000514074
----------------- Step   645000 ----- CPU =   2127.8913 (sec) ----------------
-TotEng   =     -3392.8217 KinEng   =       613.8882 Temp     =       283.4130 
-PotEng   =     -4006.7098 E_bond   =         0.5503 E_angle  =         1.9460 
-E_dihed  =         0.0171 E_impro  =         0.0000 E_vdwl   =       740.4303 
-E_coul   =     14775.0338 E_long   =    -19524.6874 Press    =      -960.3374 
-Volume   =     11162.0216 
-SHAKE stats (type/ave/delta) on step 650000
-  2 1.08999 1.18795e-06
-  4 0.944989 0
-  5 0.99999 8.62951e-06
-  6 109.47 0.000665256
----------------- Step   650000 ----- CPU =   2143.7987 (sec) ----------------
-TotEng   =     -3379.8869 KinEng   =       680.5795 Temp     =       314.2023 
-PotEng   =     -4060.4664 E_bond   =         0.3250 E_angle  =         3.1568 
-E_dihed  =         1.0308 E_impro  =         0.0000 E_vdwl   =       743.1038 
-E_coul   =     14714.6850 E_long   =    -19522.7677 Press    =      -651.4285 
-Volume   =     10871.1094 
-SHAKE stats (type/ave/delta) on step 655000
-  2 1.08993 1.16214e-06
-  4 0.944939 0
-  5 0.999936 3.75661e-06
-  6 109.47 0.000391245
----------------- Step   655000 ----- CPU =   2160.7801 (sec) ----------------
-TotEng   =     -3338.2694 KinEng   =       655.0226 Temp     =       302.4035 
-PotEng   =     -3993.2920 E_bond   =         1.0948 E_angle  =         3.2623 
-E_dihed  =         0.0786 E_impro  =         0.0000 E_vdwl   =       761.5168 
-E_coul   =     14764.4705 E_long   =    -19523.7150 Press    =      -200.2034 
-Volume   =     11230.5996 
-SHAKE stats (type/ave/delta) on step 660000
-  2 1.09006 9.54499e-07
-  4 0.945054 0
-  5 1.00006 3.83511e-06
-  6 109.47 0.0003994
----------------- Step   660000 ----- CPU =   2177.4954 (sec) ----------------
-TotEng   =     -3299.2721 KinEng   =       670.4007 Temp     =       309.5030 
-PotEng   =     -3969.6728 E_bond   =         0.4709 E_angle  =         4.7160 
-E_dihed  =         0.2331 E_impro  =         0.0000 E_vdwl   =       760.6538 
-E_coul   =     14787.7774 E_long   =    -19523.5240 Press    =       521.5078 
-Volume   =     10878.0820 
-SHAKE stats (type/ave/delta) on step 665000
-  2 1.09001 3.96802e-06
-  4 0.945013 0
-  5 1.00001 1.1595e-05
-  6 109.47 0.000781327
----------------- Step   665000 ----- CPU =   2194.0072 (sec) ----------------
-TotEng   =     -3373.2611 KinEng   =       638.1207 Temp     =       294.6004 
-PotEng   =     -4011.3819 E_bond   =         0.3379 E_angle  =         3.3448 
-E_dihed  =         0.7986 E_impro  =         0.0000 E_vdwl   =       719.4718 
-E_coul   =     14790.6900 E_long   =    -19526.0251 Press    =      -813.8978 
-Volume   =     10903.4579 
-SHAKE stats (type/ave/delta) on step 670000
-  2 1.08997 1.27437e-06
-  4 0.94497 0
-  5 0.999969 5.07431e-06
-  6 109.47 0.000485576
----------------- Step   670000 ----- CPU =   2210.9822 (sec) ----------------
-TotEng   =     -3394.9452 KinEng   =       644.7915 Temp     =       297.6801 
-PotEng   =     -4039.7367 E_bond   =         0.1685 E_angle  =         3.5506 
-E_dihed  =         0.9383 E_impro  =         0.0000 E_vdwl   =       686.9271 
-E_coul   =     14795.3221 E_long   =    -19526.6432 Press    =     -1718.8436 
-Volume   =     10949.1526 
-SHAKE stats (type/ave/delta) on step 675000
-  2 1.08996 1.06636e-06
-  4 0.944962 0
-  5 0.999962 4.79586e-06
-  6 109.47 0.000694253
----------------- Step   675000 ----- CPU =   2227.7682 (sec) ----------------
-TotEng   =     -3427.2262 KinEng   =       637.3277 Temp     =       294.2343 
-PotEng   =     -4064.5539 E_bond   =         0.9837 E_angle  =         4.0225 
-E_dihed  =         0.5557 E_impro  =         0.0000 E_vdwl   =       781.5461 
-E_coul   =     14672.7785 E_long   =    -19524.4403 Press    =       380.2276 
-Volume   =     10761.0599 
-SHAKE stats (type/ave/delta) on step 680000
-  2 1.0901 6.73787e-07
-  4 0.945088 0
-  5 1.00009 4.88273e-06
-  6 109.47 0.000451222
----------------- Step   680000 ----- CPU =   2245.0250 (sec) ----------------
-TotEng   =     -3417.4682 KinEng   =       659.9508 Temp     =       304.6786 
-PotEng   =     -4077.4190 E_bond   =         0.1560 E_angle  =         3.6896 
-E_dihed  =         0.2875 E_impro  =         0.0000 E_vdwl   =       756.6546 
-E_coul   =     14686.9923 E_long   =    -19525.1990 Press    =      -515.7447 
-Volume   =     10829.5186 
-SHAKE stats (type/ave/delta) on step 685000
-  2 1.09 1.84605e-06
-  4 0.944997 0
-  5 0.999999 8.12759e-06
-  6 109.47 0.00065012
----------------- Step   685000 ----- CPU =   2261.8838 (sec) ----------------
-TotEng   =     -3451.6837 KinEng   =       636.0240 Temp     =       293.6324 
-PotEng   =     -4087.7077 E_bond   =         1.2157 E_angle  =         3.2001 
-E_dihed  =         1.7698 E_impro  =         0.0000 E_vdwl   =       811.7225 
-E_coul   =     14618.0671 E_long   =    -19523.6830 Press    =       669.7807 
-Volume   =     10731.7311 
-SHAKE stats (type/ave/delta) on step 690000
-  2 1.08991 1.50339e-06
-  4 0.94492 0
-  5 0.999917 9.70959e-06
-  6 109.47 0.000637995
----------------- Step   690000 ----- CPU =   2278.9168 (sec) ----------------
-TotEng   =     -3392.3814 KinEng   =       653.6006 Temp     =       301.7469 
-PotEng   =     -4045.9820 E_bond   =         1.5704 E_angle  =         6.1084 
-E_dihed  =         1.8420 E_impro  =         0.0000 E_vdwl   =       784.8589 
-E_coul   =     14682.6936 E_long   =    -19523.0554 Press    =      -143.9003 
-Volume   =     11058.3179 
-SHAKE stats (type/ave/delta) on step 695000
-  2 1.08999 6.68906e-06
-  4 0.944995 0
-  5 0.999996 1.04656e-05
-  6 109.47 0.000847128
----------------- Step   695000 ----- CPU =   2295.4044 (sec) ----------------
-TotEng   =     -3375.1354 KinEng   =       652.8897 Temp     =       301.4188 
-PotEng   =     -4028.0252 E_bond   =         0.7906 E_angle  =         5.7754 
-E_dihed  =         1.2712 E_impro  =         0.0000 E_vdwl   =       760.3818 
-E_coul   =     14725.8304 E_long   =    -19522.0746 Press    =      -378.1877 
-Volume   =     11101.4550 
-SHAKE stats (type/ave/delta) on step 700000
-  2 1.09011 4.7823e-07
-  4 0.945096 0
-  5 1.0001 4.75318e-06
-  6 109.47 0.000483187
----------------- Step   700000 ----- CPU =   2311.8399 (sec) ----------------
-TotEng   =     -3410.3445 KinEng   =       672.1026 Temp     =       310.2887 
-PotEng   =     -4082.4471 E_bond   =         2.0874 E_angle  =         4.2979 
-E_dihed  =         0.1582 E_impro  =         0.0000 E_vdwl   =       782.6019 
-E_coul   =     14653.6061 E_long   =    -19525.1985 Press    =      -301.4008 
-Volume   =     10879.6530 
-SHAKE stats (type/ave/delta) on step 705000
-  2 1.08987 2.76545e-06
-  4 0.944889 0
-  5 0.999883 7.75452e-06
-  6 109.47 0.00060266
----------------- Step   705000 ----- CPU =   2328.4910 (sec) ----------------
-TotEng   =     -3375.0050 KinEng   =       636.1284 Temp     =       293.6806 
-PotEng   =     -4011.1334 E_bond   =         0.0391 E_angle  =         5.9031 
-E_dihed  =         0.8404 E_impro  =         0.0000 E_vdwl   =       707.9153 
-E_coul   =     14800.1424 E_long   =    -19525.9735 Press    =     -1152.7971 
-Volume   =     10996.2518 
-SHAKE stats (type/ave/delta) on step 710000
-  2 1.09 1.47497e-06
-  4 0.944999 3.33067e-16
-  5 1 6.35816e-06
-  6 109.47 0.000476458
----------------- Step   710000 ----- CPU =   2345.1819 (sec) ----------------
-TotEng   =     -3404.5250 KinEng   =       657.6858 Temp     =       303.6330 
-PotEng   =     -4062.2108 E_bond   =         0.0930 E_angle  =         8.0852 
-E_dihed  =         0.9411 E_impro  =         0.0000 E_vdwl   =       833.4096 
-E_coul   =     14616.4197 E_long   =    -19521.1594 Press    =       757.7900 
-Volume   =     11008.2078 
-SHAKE stats (type/ave/delta) on step 715000
-  2 1.09004 2.7133e-07
-  4 0.945035 0
-  5 1.00004 5.0765e-06
-  6 109.47 0.000427261
----------------- Step   715000 ----- CPU =   2361.9533 (sec) ----------------
-TotEng   =     -3383.0713 KinEng   =       637.2468 Temp     =       294.1969 
-PotEng   =     -4020.3181 E_bond   =         0.5830 E_angle  =         2.4103 
-E_dihed  =         1.4641 E_impro  =         0.0000 E_vdwl   =       750.5715 
-E_coul   =     14748.3732 E_long   =    -19523.7203 Press    =       -65.0236 
-Volume   =     10945.8813 
-SHAKE stats (type/ave/delta) on step 720000
-  2 1.09005 1.08453e-06
-  4 0.945042 0
-  5 1.00005 5.24543e-06
-  6 109.47 0.000401172
----------------- Step   720000 ----- CPU =   2378.7742 (sec) ----------------
-TotEng   =     -3419.3571 KinEng   =       636.5518 Temp     =       293.8761 
-PotEng   =     -4055.9089 E_bond   =         1.7217 E_angle  =         2.3594 
-E_dihed  =         0.1587 E_impro  =         0.0000 E_vdwl   =       766.2898 
-E_coul   =     14698.7625 E_long   =    -19525.2011 Press    =      -106.3371 
-Volume   =     10795.2171 
-SHAKE stats (type/ave/delta) on step 725000
-  2 1.09004 8.60825e-07
-  4 0.945031 0
-  5 1.00003 4.46576e-06
-  6 109.47 0.000456992
----------------- Step   725000 ----- CPU =   2395.2016 (sec) ----------------
-TotEng   =     -3356.1907 KinEng   =       663.9835 Temp     =       306.5404 
-PotEng   =     -4020.1742 E_bond   =         0.5104 E_angle  =         4.7678 
-E_dihed  =         1.1409 E_impro  =         0.0000 E_vdwl   =       767.0581 
-E_coul   =     14730.8143 E_long   =    -19524.4658 Press    =        85.0776 
-Volume   =     10900.5085 
-SHAKE stats (type/ave/delta) on step 730000
-  2 1.09006 6.22037e-07
-  4 0.945048 0
-  5 1.00005 4.52861e-06
-  6 109.47 0.000378751
----------------- Step   730000 ----- CPU =   2411.6978 (sec) ----------------
-TotEng   =     -3415.5899 KinEng   =       623.4666 Temp     =       287.8350 
-PotEng   =     -4039.0566 E_bond   =         0.0159 E_angle  =         5.3281 
-E_dihed  =         0.0947 E_impro  =         0.0000 E_vdwl   =       743.1674 
-E_coul   =     14734.9287 E_long   =    -19522.5913 Press    =      -858.2383 
-Volume   =     11061.5377 
-SHAKE stats (type/ave/delta) on step 735000
-  2 1.09003 6.53372e-07
-  4 0.945024 0
-  5 1.00003 4.10883e-06
-  6 109.47 0.000486168
----------------- Step   735000 ----- CPU =   2428.5319 (sec) ----------------
-TotEng   =     -3353.3328 KinEng   =       629.1624 Temp     =       290.4646 
-PotEng   =     -3982.4952 E_bond   =         1.2833 E_angle  =         7.0045 
-E_dihed  =         1.4477 E_impro  =         0.0000 E_vdwl   =       724.1212 
-E_coul   =     14808.4403 E_long   =    -19524.7923 Press    =      -742.4345 
-Volume   =     11034.2855 
-SHAKE stats (type/ave/delta) on step 740000
-  2 1.08995 4.91087e-06
-  4 0.944955 0
-  5 0.999954 8.21075e-06
-  6 109.47 0.000857949
----------------- Step   740000 ----- CPU =   2445.8361 (sec) ----------------
-TotEng   =     -3399.5624 KinEng   =       675.4637 Temp     =       311.8405 
-PotEng   =     -4075.0261 E_bond   =         1.5994 E_angle  =         4.1828 
-E_dihed  =         0.2443 E_impro  =         0.0000 E_vdwl   =       787.2512 
-E_coul   =     14658.3599 E_long   =    -19526.6636 Press    =        85.0082 
-Volume   =     11023.3945 
-SHAKE stats (type/ave/delta) on step 745000
-  2 1.09007 8.63753e-07
-  4 0.945062 0
-  5 1.00007 5.29244e-06
-  6 109.47 0.000497228
----------------- Step   745000 ----- CPU =   2462.1998 (sec) ----------------
-TotEng   =     -3446.4943 KinEng   =       632.3081 Temp     =       291.9169 
-PotEng   =     -4078.8024 E_bond   =         0.2799 E_angle  =         4.8706 
-E_dihed  =         0.4296 E_impro  =         0.0000 E_vdwl   =       795.0044 
-E_coul   =     14648.2099 E_long   =    -19527.5969 Press    =       -37.5579 
-Volume   =     11018.5477 
-SHAKE stats (type/ave/delta) on step 750000
-  2 1.08998 3.37554e-06
-  4 0.944981 0
-  5 0.999981 9.77923e-06
-  6 109.47 0.000958666
----------------- Step   750000 ----- CPU =   2479.2899 (sec) ----------------
-TotEng   =     -3313.2384 KinEng   =       682.2871 Temp     =       314.9906 
-PotEng   =     -3995.5254 E_bond   =         0.0919 E_angle  =         5.4825 
-E_dihed  =         0.2428 E_impro  =         0.0000 E_vdwl   =       769.8103 
-E_coul   =     14755.4440 E_long   =    -19526.5970 Press    =       -84.5914 
-Volume   =     11181.0169 
-SHAKE stats (type/ave/delta) on step 755000
-  2 1.08997 5.38679e-07
-  4 0.94497 0
-  5 0.999969 3.76369e-06
-  6 109.47 0.000422756
----------------- Step   755000 ----- CPU =   2494.4824 (sec) ----------------
-TotEng   =     -3355.1562 KinEng   =       654.4692 Temp     =       302.1480 
-PotEng   =     -4009.6253 E_bond   =         0.3303 E_angle  =         4.3375 
-E_dihed  =         1.3029 E_impro  =         0.0000 E_vdwl   =       777.3543 
-E_coul   =     14728.6470 E_long   =    -19521.5973 Press    =        76.9401 
-Volume   =     11221.9869 
-SHAKE stats (type/ave/delta) on step 760000
-  2 1.09 2.14549e-07
-  4 0.945 0
-  5 1 3.75182e-06
-  6 109.47 0.000424065
----------------- Step   760000 ----- CPU =   2510.0472 (sec) ----------------
-TotEng   =     -3333.6318 KinEng   =       623.1910 Temp     =       287.7078 
-PotEng   =     -3956.8228 E_bond   =         1.3506 E_angle  =         2.7575 
-E_dihed  =         0.2224 E_impro  =         0.0000 E_vdwl   =       728.6118 
-E_coul   =     14835.1080 E_long   =    -19524.8732 Press    =      -451.9537 
-Volume   =     11042.3242 
-SHAKE stats (type/ave/delta) on step 765000
-  2 1.0899 1.33506e-06
-  4 0.944912 0
-  5 0.999908 6.23788e-06
-  6 109.47 0.000479289
----------------- Step   765000 ----- CPU =   2525.4214 (sec) ----------------
-TotEng   =     -3383.6365 KinEng   =       650.8214 Temp     =       300.4639 
-PotEng   =     -4034.4579 E_bond   =         1.5394 E_angle  =         3.5237 
-E_dihed  =         0.2340 E_impro  =         0.0000 E_vdwl   =       719.2269 
-E_coul   =     14765.3307 E_long   =    -19524.3127 Press    =     -1108.2565 
-Volume   =     11071.9525 
-SHAKE stats (type/ave/delta) on step 770000
-  2 1.09 1.81888e-07
-  4 0.944996 0
-  5 0.999996 4.15705e-06
-  6 109.47 0.000368952
----------------- Step   770000 ----- CPU =   2540.6311 (sec) ----------------
-TotEng   =     -3410.0422 KinEng   =       624.6251 Temp     =       288.3699 
-PotEng   =     -4034.6673 E_bond   =         0.3836 E_angle  =         3.7222 
-E_dihed  =         1.1695 E_impro  =         0.0000 E_vdwl   =       798.7539 
-E_coul   =     14686.2009 E_long   =    -19524.8974 Press    =       859.7046 
-Volume   =     10783.3247 
-SHAKE stats (type/ave/delta) on step 775000
-  2 1.08984 1.05707e-07
-  4 0.944864 1.44329e-15
-  5 0.999857 3.45067e-06
-  6 109.47 0.000365441
----------------- Step   775000 ----- CPU =   2556.0652 (sec) ----------------
-TotEng   =     -3362.3490 KinEng   =       638.2882 Temp     =       294.6777 
-PotEng   =     -4000.6372 E_bond   =         0.3050 E_angle  =         3.3470 
-E_dihed  =         0.1445 E_impro  =         0.0000 E_vdwl   =       768.7525 
-E_coul   =     14751.2861 E_long   =    -19524.4724 Press    =       529.0621 
-Volume   =     10751.9570 
-SHAKE stats (type/ave/delta) on step 780000
-  2 1.09007 4.87174e-07
-  4 0.945064 0
-  5 1.00007 7.26359e-06
-  6 109.47 0.000449812
----------------- Step   780000 ----- CPU =   2573.0040 (sec) ----------------
-TotEng   =     -3382.9031 KinEng   =       660.2247 Temp     =       304.8051 
-PotEng   =     -4043.1278 E_bond   =         0.6095 E_angle  =         5.4466 
-E_dihed  =         1.0010 E_impro  =         0.0000 E_vdwl   =       747.3875 
-E_coul   =     14726.4889 E_long   =    -19524.0614 Press    =      -172.6642 
-Volume   =     10785.7032 
-SHAKE stats (type/ave/delta) on step 785000
-  2 1.09011 1.59697e-06
-  4 0.945096 0
-  5 1.0001 7.91446e-06
-  6 109.47 0.000673622
----------------- Step   785000 ----- CPU =   2589.8993 (sec) ----------------
-TotEng   =     -3418.4403 KinEng   =       641.3510 Temp     =       296.0917 
-PotEng   =     -4059.7913 E_bond   =         1.8450 E_angle  =         2.7684 
-E_dihed  =         0.8972 E_impro  =         0.0000 E_vdwl   =       755.0241 
-E_coul   =     14703.2792 E_long   =    -19523.6052 Press    =      -545.3346 
-Volume   =     10883.9931 
-SHAKE stats (type/ave/delta) on step 790000
-  2 1.09005 1.16873e-06
-  4 0.945041 0
-  5 1.00004 4.81891e-06
-  6 109.47 0.000768013
----------------- Step   790000 ----- CPU =   2606.6342 (sec) ----------------
-TotEng   =     -3386.0782 KinEng   =       640.2510 Temp     =       295.5839 
-PotEng   =     -4026.3292 E_bond   =         0.9437 E_angle  =         2.9346 
-E_dihed  =         0.5450 E_impro  =         0.0000 E_vdwl   =       770.5248 
-E_coul   =     14724.5263 E_long   =    -19525.8036 Press    =       -71.9315 
-Volume   =     11018.2590 
-SHAKE stats (type/ave/delta) on step 795000
-  2 1.08999 1.83724e-07
-  4 0.944995 0
-  5 0.999995 3.73724e-06
-  6 109.47 0.000374569
----------------- Step   795000 ----- CPU =   2623.0680 (sec) ----------------
-TotEng   =     -3348.6060 KinEng   =       688.1258 Temp     =       317.6861 
-PotEng   =     -4036.7318 E_bond   =         0.5016 E_angle  =         4.9448 
-E_dihed  =         0.8799 E_impro  =         0.0000 E_vdwl   =       749.3805 
-E_coul   =     14733.5949 E_long   =    -19526.0334 Press    =      -220.4055 
-Volume   =     10953.0332 
-SHAKE stats (type/ave/delta) on step 800000
-  2 1.09001 1.9673e-07
-  4 0.945005 0
-  5 1.00001 3.80442e-06
-  6 109.47 0.000371244
----------------- Step   800000 ----- CPU =   2639.8882 (sec) ----------------
-TotEng   =     -3320.6269 KinEng   =       655.3311 Temp     =       302.5459 
-PotEng   =     -3975.9580 E_bond   =         0.7558 E_angle  =         5.6874 
-E_dihed  =         2.3708 E_impro  =         0.0000 E_vdwl   =       728.9088 
-E_coul   =     14809.3692 E_long   =    -19523.0500 Press    =      -340.5045 
-Volume   =     10906.7727 
-SHAKE stats (type/ave/delta) on step 805000
-  2 1.08994 5.0155e-07
-  4 0.944952 0
-  5 0.999948 4.01737e-06
-  6 109.47 0.000351628
----------------- Step   805000 ----- CPU =   2656.7770 (sec) ----------------
-TotEng   =     -3371.2581 KinEng   =       666.3401 Temp     =       307.6284 
-PotEng   =     -4037.5982 E_bond   =         0.1205 E_angle  =         3.1289 
-E_dihed  =         0.3302 E_impro  =         0.0000 E_vdwl   =       767.6212 
-E_coul   =     14715.2046 E_long   =    -19524.0036 Press    =      -131.4616 
-Volume   =     10866.5170 
-SHAKE stats (type/ave/delta) on step 810000
-  2 1.08996 3.23673e-07
-  4 0.944968 0
-  5 0.999968 5.2336e-06
-  6 109.47 0.000385289
----------------- Step   810000 ----- CPU =   2673.6444 (sec) ----------------
-TotEng   =     -3371.8048 KinEng   =       632.4909 Temp     =       292.0013 
-PotEng   =     -4004.2957 E_bond   =         0.1565 E_angle  =         3.2632 
-E_dihed  =         0.4125 E_impro  =         0.0000 E_vdwl   =       727.5521 
-E_coul   =     14790.8352 E_long   =    -19526.5152 Press    =      -929.4582 
-Volume   =     11156.8704 
-SHAKE stats (type/ave/delta) on step 815000
-  2 1.09006 8.91726e-07
-  4 0.945055 0
-  5 1.00006 5.1861e-06
-  6 109.47 0.000512849
----------------- Step   815000 ----- CPU =   2690.5366 (sec) ----------------
-TotEng   =     -3441.2663 KinEng   =       616.8502 Temp     =       284.7805 
-PotEng   =     -4058.1165 E_bond   =         0.7135 E_angle  =         3.4736 
-E_dihed  =         0.2059 E_impro  =         0.0000 E_vdwl   =       824.1355 
-E_coul   =     14636.4266 E_long   =    -19523.0718 Press    =       860.4043 
-Volume   =     10891.9198 
-SHAKE stats (type/ave/delta) on step 820000
-  2 1.08997 1.9261e-06
-  4 0.944975 0
-  5 0.999975 4.45756e-06
-  6 109.47 0.000452465
----------------- Step   820000 ----- CPU =   2706.9971 (sec) ----------------
-TotEng   =     -3273.9058 KinEng   =       663.6486 Temp     =       306.3858 
-PotEng   =     -3937.5543 E_bond   =         0.0470 E_angle  =         6.7176 
-E_dihed  =         0.1960 E_impro  =         0.0000 E_vdwl   =       749.9586 
-E_coul   =     14828.1429 E_long   =    -19522.6164 Press    =       816.1692 
-Volume   =     10821.0429 
-SHAKE stats (type/ave/delta) on step 825000
-  2 1.08988 2.42198e-06
-  4 0.944893 0
-  5 0.999887 5.79325e-06
-  6 109.47 0.000688133
----------------- Step   825000 ----- CPU =   2723.5270 (sec) ----------------
-TotEng   =     -3374.0886 KinEng   =       649.3809 Temp     =       299.7989 
-PotEng   =     -4023.4695 E_bond   =         1.7012 E_angle  =         5.1670 
-E_dihed  =         0.1763 E_impro  =         0.0000 E_vdwl   =       767.4613 
-E_coul   =     14723.8645 E_long   =    -19521.8400 Press    =       188.6651 
-Volume   =     10914.4137 
-SHAKE stats (type/ave/delta) on step 830000
-  2 1.0899 5.02601e-08
-  4 0.944911 0
-  5 0.999907 3.90004e-06
-  6 109.47 0.000337903
----------------- Step   830000 ----- CPU =   2740.0777 (sec) ----------------
-TotEng   =     -3335.2220 KinEng   =       688.2178 Temp     =       317.7286 
-PotEng   =     -4023.4398 E_bond   =         1.5671 E_angle  =         2.3303 
-E_dihed  =         1.0510 E_impro  =         0.0000 E_vdwl   =       781.8799 
-E_coul   =     14711.6388 E_long   =    -19521.9070 Press    =       314.9521 
-Volume   =     11037.1557 
-SHAKE stats (type/ave/delta) on step 835000
-  2 1.08998 1.26348e-06
-  4 0.944986 0
-  5 0.999986 6.97983e-06
-  6 109.47 0.000581633
----------------- Step   835000 ----- CPU =   2756.6336 (sec) ----------------
-TotEng   =     -3391.6733 KinEng   =       635.1580 Temp     =       293.2326 
-PotEng   =     -4026.8313 E_bond   =         0.4038 E_angle  =         2.3776 
-E_dihed  =         1.4327 E_impro  =         0.0000 E_vdwl   =       718.3234 
-E_coul   =     14775.7910 E_long   =    -19525.1598 Press    =      -815.8271 
-Volume   =     10824.9083 
-SHAKE stats (type/ave/delta) on step 840000
-  2 1.09003 3.75577e-06
-  4 0.945021 0
-  5 1.00002 7.70419e-06
-  6 109.47 0.00101522
----------------- Step   840000 ----- CPU =   2773.2622 (sec) ----------------
-TotEng   =     -3343.7422 KinEng   =       664.9095 Temp     =       306.9679 
-PotEng   =     -4008.6517 E_bond   =         0.0434 E_angle  =         3.0327 
-E_dihed  =         0.4622 E_impro  =         0.0000 E_vdwl   =       717.4645 
-E_coul   =     14792.0035 E_long   =    -19521.6580 Press    =      -930.1611 
-Volume   =     11048.3198 
-SHAKE stats (type/ave/delta) on step 845000
-  2 1.09002 4.78412e-07
-  4 0.945013 0
-  5 1.00002 4.94694e-06
-  6 109.47 0.000422786
----------------- Step   845000 ----- CPU =   2789.8558 (sec) ----------------
-TotEng   =     -3388.4628 KinEng   =       662.8083 Temp     =       305.9979 
-PotEng   =     -4051.2711 E_bond   =         0.0072 E_angle  =         6.0290 
-E_dihed  =         1.0895 E_impro  =         0.0000 E_vdwl   =       800.2595 
-E_coul   =     14664.1160 E_long   =    -19522.7722 Press    =       220.8247 
-Volume   =     11012.9080 
-SHAKE stats (type/ave/delta) on step 850000
-  2 1.08998 8.24369e-07
-  4 0.944985 0
-  5 0.999986 4.77486e-06
-  6 109.47 0.000576434
----------------- Step   850000 ----- CPU =   2806.6348 (sec) ----------------
-TotEng   =     -3399.1144 KinEng   =       645.8498 Temp     =       298.1687 
-PotEng   =     -4044.9643 E_bond   =         1.5629 E_angle  =         5.0187 
-E_dihed  =         0.3134 E_impro  =         0.0000 E_vdwl   =       729.6680 
-E_coul   =     14742.0805 E_long   =    -19523.6080 Press    =      -823.9776 
-Volume   =     10953.7009 
-SHAKE stats (type/ave/delta) on step 855000
-  2 1.08994 3.78168e-07
-  4 0.944952 0
-  5 0.99995 4.99195e-06
-  6 109.47 0.000402244
----------------- Step   855000 ----- CPU =   2823.5025 (sec) ----------------
-TotEng   =     -3355.9374 KinEng   =       660.9425 Temp     =       305.1365 
-PotEng   =     -4016.8799 E_bond   =         0.2145 E_angle  =         4.5131 
-E_dihed  =         0.5124 E_impro  =         0.0000 E_vdwl   =       768.7153 
-E_coul   =     14733.7274 E_long   =    -19524.5626 Press    =       176.7393 
-Volume   =     10945.5303 
-SHAKE stats (type/ave/delta) on step 860000
-  2 1.08993 3.82538e-06
-  4 0.944937 0
-  5 0.999933 9.29777e-06
-  6 109.47 0.000683843
----------------- Step   860000 ----- CPU =   2840.5775 (sec) ----------------
-TotEng   =     -3380.4679 KinEng   =       674.2194 Temp     =       311.2660 
-PotEng   =     -4054.6873 E_bond   =         0.2493 E_angle  =         3.4538 
-E_dihed  =         2.2306 E_impro  =         0.0000 E_vdwl   =       786.3830 
-E_coul   =     14676.3542 E_long   =    -19523.3582 Press    =       302.3681 
-Volume   =     10750.4872 
-SHAKE stats (type/ave/delta) on step 865000
-  2 1.08993 7.66382e-07
-  4 0.944942 0
-  5 0.99994 4.39248e-06
-  6 109.47 0.000399899
----------------- Step   865000 ----- CPU =   2857.3951 (sec) ----------------
-TotEng   =     -3396.1616 KinEng   =       648.8092 Temp     =       299.5349 
-PotEng   =     -4044.9708 E_bond   =         0.0861 E_angle  =         2.9846 
-E_dihed  =         1.1578 E_impro  =         0.0000 E_vdwl   =       827.3768 
-E_coul   =     14648.7877 E_long   =    -19525.3639 Press    =      1029.3324 
-Volume   =     10982.3059 
-SHAKE stats (type/ave/delta) on step 870000
-  2 1.08999 5.35942e-07
-  4 0.944992 0
-  5 0.999993 4.1067e-06
-  6 109.47 0.000375542
----------------- Step   870000 ----- CPU =   2873.9663 (sec) ----------------
-TotEng   =     -3366.4929 KinEng   =       676.0949 Temp     =       312.1319 
-PotEng   =     -4042.5878 E_bond   =         0.1002 E_angle  =         4.5305 
-E_dihed  =         1.7458 E_impro  =         0.0000 E_vdwl   =       829.5263 
-E_coul   =     14645.9688 E_long   =    -19524.4594 Press    =      1053.0604 
-Volume   =     10950.6117 
-SHAKE stats (type/ave/delta) on step 875000
-  2 1.09002 2.13218e-06
-  4 0.945013 0
-  5 1.00001 1.10822e-05
-  6 109.47 0.00102011
----------------- Step   875000 ----- CPU =   2890.6972 (sec) ----------------
-TotEng   =     -3365.7521 KinEng   =       655.6795 Temp     =       302.7067 
-PotEng   =     -4021.4316 E_bond   =         0.6889 E_angle  =         5.0118 
-E_dihed  =         1.0455 E_impro  =         0.0000 E_vdwl   =       803.3346 
-E_coul   =     14694.9116 E_long   =    -19526.4239 Press    =      1041.7591 
-Volume   =     10772.7447 
-SHAKE stats (type/ave/delta) on step 880000
-  2 1.09 8.62648e-07
-  4 0.945 0
-  5 1 6.32997e-06
-  6 109.47 0.0003784
----------------- Step   880000 ----- CPU =   2906.0225 (sec) ----------------
-TotEng   =     -3416.3368 KinEng   =       660.8594 Temp     =       305.0981 
-PotEng   =     -4077.1962 E_bond   =         0.1186 E_angle  =         6.3307 
-E_dihed  =         0.3171 E_impro  =         0.0000 E_vdwl   =       787.1343 
-E_coul   =     14655.6827 E_long   =    -19526.7795 Press    =       -52.1980 
-Volume   =     10975.7571 
-SHAKE stats (type/ave/delta) on step 885000
-  2 1.09011 8.98832e-07
-  4 0.945096 0
-  5 1.0001 3.94661e-06
-  6 109.47 0.00043648
----------------- Step   885000 ----- CPU =   2921.5886 (sec) ----------------
-TotEng   =     -3339.2835 KinEng   =       652.5110 Temp     =       301.2439 
-PotEng   =     -3991.7946 E_bond   =         0.0835 E_angle  =         3.3808 
-E_dihed  =         0.5090 E_impro  =         0.0000 E_vdwl   =       743.3199 
-E_coul   =     14782.5855 E_long   =    -19521.6734 Press    =      -360.8154 
-Volume   =     11153.6926 
-SHAKE stats (type/ave/delta) on step 890000
-  2 1.09003 9.04918e-07
-  4 0.945027 0
-  5 1.00003 1.02931e-05
-  6 109.47 0.000772613
----------------- Step   890000 ----- CPU =   2937.2277 (sec) ----------------
-TotEng   =     -3330.3319 KinEng   =       700.4795 Temp     =       323.3895 
-PotEng   =     -4030.8115 E_bond   =         0.8813 E_angle  =         2.6862 
-E_dihed  =         0.2658 E_impro  =         0.0000 E_vdwl   =       786.7229 
-E_coul   =     14704.2768 E_long   =    -19525.6444 Press    =       700.4613 
-Volume   =     10748.1581 
-SHAKE stats (type/ave/delta) on step 895000
-  2 1.08998 3.6334e-06
-  4 0.944979 0
-  5 0.999978 2.04112e-05
-  6 109.47 0.00137142
----------------- Step   895000 ----- CPU =   2952.5479 (sec) ----------------
-TotEng   =     -3323.2480 KinEng   =       659.5385 Temp     =       304.4883 
-PotEng   =     -3982.7865 E_bond   =         0.2286 E_angle  =         6.3246 
-E_dihed  =         1.1963 E_impro  =         0.0000 E_vdwl   =       753.1129 
-E_coul   =     14779.7408 E_long   =    -19523.3897 Press    =        -0.2900 
-Volume   =     11022.3231 
-SHAKE stats (type/ave/delta) on step 900000
-  2 1.08982 1.21114e-06
-  4 0.94484 0
-  5 0.999831 8.24672e-06
-  6 109.47 0.000744494
----------------- Step   900000 ----- CPU =   2967.7325 (sec) ----------------
-TotEng   =     -3370.2701 KinEng   =       638.5510 Temp     =       294.7990 
-PotEng   =     -4008.8211 E_bond   =         0.2334 E_angle  =         6.3404 
-E_dihed  =         0.0535 E_impro  =         0.0000 E_vdwl   =       789.4961 
-E_coul   =     14718.2217 E_long   =    -19523.1662 Press    =       896.2731 
-Volume   =     10721.3799 
-SHAKE stats (type/ave/delta) on step 905000
-  2 1.08995 1.36016e-06
-  4 0.944955 0
-  5 0.999953 5.42864e-06
-  6 109.47 0.000459895
----------------- Step   905000 ----- CPU =   2984.4007 (sec) ----------------
-TotEng   =     -3342.1722 KinEng   =       655.9521 Temp     =       302.8326 
-PotEng   =     -3998.1244 E_bond   =         2.0261 E_angle  =         2.1543 
-E_dihed  =         0.3387 E_impro  =         0.0000 E_vdwl   =       705.1080 
-E_coul   =     14817.6152 E_long   =    -19525.3667 Press    =     -1134.3627 
-Volume   =     10880.3568 
-SHAKE stats (type/ave/delta) on step 910000
-  2 1.08998 4.77723e-07
-  4 0.94498 0
-  5 0.99998 4.15679e-06
-  6 109.47 0.000374166
----------------- Step   910000 ----- CPU =   3000.9641 (sec) ----------------
-TotEng   =     -3373.2460 KinEng   =       654.7839 Temp     =       302.2933 
-PotEng   =     -4028.0299 E_bond   =         0.6764 E_angle  =         5.3499 
-E_dihed  =         0.1099 E_impro  =         0.0000 E_vdwl   =       771.0362 
-E_coul   =     14717.8987 E_long   =    -19523.1010 Press    =      -171.3745 
-Volume   =     11039.3952 
-SHAKE stats (type/ave/delta) on step 915000
-  2 1.08998 2.33036e-06
-  4 0.944983 0
-  5 0.999984 6.17526e-06
-  6 109.47 0.000535575
----------------- Step   915000 ----- CPU =   3017.7353 (sec) ----------------
-TotEng   =     -3374.2133 KinEng   =       663.3616 Temp     =       306.2533 
-PotEng   =     -4037.5748 E_bond   =         0.1058 E_angle  =         3.9855 
-E_dihed  =         0.1763 E_impro  =         0.0000 E_vdwl   =       781.2041 
-E_coul   =     14699.6347 E_long   =    -19522.6812 Press    =       192.8056 
-Volume   =     10969.8227 
-SHAKE stats (type/ave/delta) on step 920000
-  2 1.09014 7.75105e-07
-  4 0.945121 0
-  5 1.00013 6.18893e-06
-  6 109.47 0.00044119
----------------- Step   920000 ----- CPU =   3034.4551 (sec) ----------------
-TotEng   =     -3411.3514 KinEng   =       623.0429 Temp     =       287.6394 
-PotEng   =     -4034.3943 E_bond   =         0.7169 E_angle  =         3.5028 
-E_dihed  =         1.3868 E_impro  =         0.0000 E_vdwl   =       796.9499 
-E_coul   =     14685.1734 E_long   =    -19522.1241 Press    =       965.7775 
-Volume   =     10706.3957 
-SHAKE stats (type/ave/delta) on step 925000
-  2 1.08994 5.11895e-07
-  4 0.944949 0
-  5 0.999947 4.89733e-06
-  6 109.47 0.000392949
----------------- Step   925000 ----- CPU =   3050.8700 (sec) ----------------
-TotEng   =     -3366.1960 KinEng   =       649.0804 Temp     =       299.6601 
-PotEng   =     -4015.2764 E_bond   =         0.3137 E_angle  =         3.1558 
-E_dihed  =         0.1832 E_impro  =         0.0000 E_vdwl   =       746.8274 
-E_coul   =     14758.8880 E_long   =    -19524.6445 Press    =      -478.2571 
-Volume   =     11082.1812 
-SHAKE stats (type/ave/delta) on step 930000
-  2 1.09001 8.33978e-07
-  4 0.945007 0
-  5 1.00001 6.22718e-06
-  6 109.47 0.000472862
----------------- Step   930000 ----- CPU =   3067.6857 (sec) ----------------
-TotEng   =     -3391.8134 KinEng   =       642.4998 Temp     =       296.6220 
-PotEng   =     -4034.3132 E_bond   =         0.6822 E_angle  =         1.8260 
-E_dihed  =         2.8833 E_impro  =         0.0000 E_vdwl   =       853.4415 
-E_coul   =     14631.2899 E_long   =    -19524.4361 Press    =      1310.8264 
-Volume   =     11030.8262 
-SHAKE stats (type/ave/delta) on step 935000
-  2 1.09008 5.19961e-07
-  4 0.94507 0
-  5 1.00007 4.82742e-06
-  6 109.47 0.000384126
----------------- Step   935000 ----- CPU =   3084.4877 (sec) ----------------
-TotEng   =     -3457.3454 KinEng   =       603.2355 Temp     =       278.4950 
-PotEng   =     -4060.5810 E_bond   =         0.5367 E_angle  =         2.9704 
-E_dihed  =         0.5201 E_impro  =         0.0000 E_vdwl   =       756.7493 
-E_coul   =     14703.3282 E_long   =    -19524.6856 Press    =      -614.4755 
-Volume   =     10938.7274 
-SHAKE stats (type/ave/delta) on step 940000
-  2 1.09008 8.56593e-08
-  4 0.945069 0
-  5 1.00007 3.61621e-06
-  6 109.47 0.000419929
----------------- Step   940000 ----- CPU =   3100.8321 (sec) ----------------
-TotEng   =     -3353.5149 KinEng   =       642.2855 Temp     =       296.5231 
-PotEng   =     -3995.8004 E_bond   =         0.5559 E_angle  =         5.2623 
-E_dihed  =         0.1437 E_impro  =         0.0000 E_vdwl   =       760.0951 
-E_coul   =     14761.5401 E_long   =    -19523.3975 Press    =       -43.1378 
-Volume   =     11023.7315 
-SHAKE stats (type/ave/delta) on step 945000
-  2 1.09003 4.66318e-07
-  4 0.945023 0
-  5 1.00002 4.11794e-06
-  6 109.47 0.00039822
----------------- Step   945000 ----- CPU =   3117.2105 (sec) ----------------
-TotEng   =     -3400.0876 KinEng   =       604.8033 Temp     =       279.2188 
-PotEng   =     -4004.8909 E_bond   =         0.1003 E_angle  =         4.1677 
-E_dihed  =         0.7397 E_impro  =         0.0000 E_vdwl   =       761.8688 
-E_coul   =     14752.0676 E_long   =    -19523.8349 Press    =      -315.6216 
-Volume   =     11111.5390 
-SHAKE stats (type/ave/delta) on step 950000
-  2 1.09013 6.33881e-06
-  4 0.945118 0
-  5 1.00012 1.05549e-05
-  6 109.47 0.00154802
----------------- Step   950000 ----- CPU =   3133.5687 (sec) ----------------
-TotEng   =     -3363.9380 KinEng   =       689.6167 Temp     =       318.3745 
-PotEng   =     -4053.5547 E_bond   =         0.6843 E_angle  =         5.0815 
-E_dihed  =         0.2892 E_impro  =         0.0000 E_vdwl   =       746.7959 
-E_coul   =     14719.8440 E_long   =    -19526.2496 Press    =      -521.7596 
-Volume   =     10963.0504 
-SHAKE stats (type/ave/delta) on step 955000
-  2 1.08999 1.54268e-06
-  4 0.944988 0
-  5 0.999989 6.76013e-06
-  6 109.47 0.000615191
----------------- Step   955000 ----- CPU =   3149.8564 (sec) ----------------
-TotEng   =     -3397.9521 KinEng   =       638.7729 Temp     =       294.9015 
-PotEng   =     -4036.7250 E_bond   =         0.2387 E_angle  =         5.3141 
-E_dihed  =         0.4905 E_impro  =         0.0000 E_vdwl   =       748.3423 
-E_coul   =     14734.3037 E_long   =    -19525.4142 Press    =      -621.1441 
-Volume   =     11011.9054 
-SHAKE stats (type/ave/delta) on step 960000
-  2 1.08999 1.506e-06
-  4 0.944992 0
-  5 0.999993 6.15893e-06
-  6 109.47 0.000526955
----------------- Step   960000 ----- CPU =   3166.1722 (sec) ----------------
-TotEng   =     -3400.9778 KinEng   =       658.9920 Temp     =       304.2360 
-PotEng   =     -4059.9698 E_bond   =         1.3533 E_angle  =         2.9441 
-E_dihed  =         0.2100 E_impro  =         0.0000 E_vdwl   =       818.3035 
-E_coul   =     14641.4416 E_long   =    -19524.2222 Press    =       700.8954 
-Volume   =     10875.6193 
-SHAKE stats (type/ave/delta) on step 965000
-  2 1.08998 3.78615e-06
-  4 0.944981 0
-  5 0.999979 5.8408e-06
-  6 109.47 0.000831224
----------------- Step   965000 ----- CPU =   3182.3475 (sec) ----------------
-TotEng   =     -3386.4450 KinEng   =       637.5171 Temp     =       294.3217 
-PotEng   =     -4023.9622 E_bond   =         0.1587 E_angle  =         5.9088 
-E_dihed  =         1.0456 E_impro  =         0.0000 E_vdwl   =       789.8700 
-E_coul   =     14702.1048 E_long   =    -19523.0500 Press    =       306.5202 
-Volume   =     10894.0080 
-SHAKE stats (type/ave/delta) on step 970000
-  2 1.09005 5.9106e-06
-  4 0.945047 0
-  5 1.00005 1.28707e-05
-  6 109.47 0.000995616
----------------- Step   970000 ----- CPU =   3198.9088 (sec) ----------------
-TotEng   =     -3440.5933 KinEng   =       641.7637 Temp     =       296.2822 
-PotEng   =     -4082.3570 E_bond   =         0.8048 E_angle  =         6.7757 
-E_dihed  =         2.1596 E_impro  =         0.0000 E_vdwl   =       732.5946 
-E_coul   =     14701.5723 E_long   =    -19526.2640 Press    =     -1179.8510 
-Volume   =     10908.5634 
-SHAKE stats (type/ave/delta) on step 975000
-  2 1.08998 3.0767e-06
-  4 0.94498 0
-  5 0.999982 9.25485e-06
-  6 109.47 0.000720288
----------------- Step   975000 ----- CPU =   3215.3870 (sec) ----------------
-TotEng   =     -3317.1708 KinEng   =       678.3182 Temp     =       313.1583 
-PotEng   =     -3995.4889 E_bond   =         6.2728 E_angle  =         7.1562 
-E_dihed  =         2.5611 E_impro  =         0.0000 E_vdwl   =       744.4281 
-E_coul   =     14767.8965 E_long   =    -19523.8037 Press    =      -437.9984 
-Volume   =     10907.4808 
-SHAKE stats (type/ave/delta) on step 980000
-  2 1.09004 5.42291e-07
-  4 0.945037 0
-  5 1.00004 3.42452e-06
-  6 109.47 0.000380795
----------------- Step   980000 ----- CPU =   3232.0154 (sec) ----------------
-TotEng   =     -3329.4174 KinEng   =       688.4877 Temp     =       317.8532 
-PotEng   =     -4017.9051 E_bond   =         1.4227 E_angle  =         4.7828 
-E_dihed  =         1.8336 E_impro  =         0.0000 E_vdwl   =       750.8665 
-E_coul   =     14746.4104 E_long   =    -19523.2211 Press    =      -244.6664 
-Volume   =     11055.0860 
-SHAKE stats (type/ave/delta) on step 985000
-  2 1.08988 2.29157e-06
-  4 0.944898 0
-  5 0.999893 9.72062e-06
-  6 109.47 0.0009346
----------------- Step   985000 ----- CPU =   3248.7547 (sec) ----------------
-TotEng   =     -3356.9617 KinEng   =       683.7414 Temp     =       315.6620 
-PotEng   =     -4040.7030 E_bond   =         0.4169 E_angle  =         5.6816 
-E_dihed  =         0.3756 E_impro  =         0.0000 E_vdwl   =       761.6914 
-E_coul   =     14715.3906 E_long   =    -19524.2592 Press    =      -592.2044 
-Volume   =     11357.5348 
-SHAKE stats (type/ave/delta) on step 990000
-  2 1.09007 1.82742e-06
-  4 0.94506 0
-  5 1.00006 7.23065e-06
-  6 109.47 0.000522376
----------------- Step   990000 ----- CPU =   3265.4852 (sec) ----------------
-TotEng   =     -3366.1447 KinEng   =       635.0322 Temp     =       293.1745 
-PotEng   =     -4001.1769 E_bond   =         0.2429 E_angle  =         7.4957 
-E_dihed  =         0.9367 E_impro  =         0.0000 E_vdwl   =       725.8902 
-E_coul   =     14789.0544 E_long   =    -19524.7968 Press    =      -412.4462 
-Volume   =     10767.4879 
-SHAKE stats (type/ave/delta) on step 995000
-  2 1.09001 3.00407e-06
-  4 0.945012 0
-  5 1.00001 9.2454e-06
-  6 109.47 0.000849454
----------------- Step   995000 ----- CPU =   3282.0647 (sec) ----------------
-TotEng   =     -3397.5895 KinEng   =       652.4218 Temp     =       301.2027 
-PotEng   =     -4050.0113 E_bond   =         0.3135 E_angle  =         4.6724 
-E_dihed  =         0.2348 E_impro  =         0.0000 E_vdwl   =       785.6046 
-E_coul   =     14683.3220 E_long   =    -19524.1585 Press    =       119.0939 
-Volume   =     10937.9559 
-SHAKE stats (type/ave/delta) on step 1000000
-  2 1.09002 1.36639e-06
-  4 0.94502 0
-  5 1.00002 4.99386e-06
-  6 109.47 0.000516248
----------------- Step  1000000 ----- CPU =   3298.6513 (sec) ----------------
-TotEng   =     -3380.8802 KinEng   =       642.9298 Temp     =       296.8206 
-PotEng   =     -4023.8100 E_bond   =         0.0074 E_angle  =         5.7883 
-E_dihed  =         0.8911 E_impro  =         0.0000 E_vdwl   =       752.4104 
-E_coul   =     14742.8641 E_long   =    -19525.7713 Press    =      -308.5799 
-Volume   =     11125.0815 
-SHAKE stats (type/ave/delta) on step 1005000
-  2 1.09005 2.28211e-06
-  4 0.945045 0
-  5 1.00005 1.75358e-05
-  6 109.47 0.00149769
----------------- Step  1005000 ----- CPU =   3314.3715 (sec) ----------------
-TotEng   =     -3368.0281 KinEng   =       650.8883 Temp     =       300.4948 
-PotEng   =     -4018.9164 E_bond   =         0.1499 E_angle  =         4.8405 
-E_dihed  =         1.4136 E_impro  =         0.0000 E_vdwl   =       756.3772 
-E_coul   =     14738.2925 E_long   =    -19519.9901 Press    =      -395.4399 
-Volume   =     11077.4945 
-SHAKE stats (type/ave/delta) on step 1010000
-  2 1.08988 2.4016e-06
-  4 0.944899 0
-  5 0.999894 6.46558e-06
-  6 109.47 0.000594353
----------------- Step  1010000 ----- CPU =   3329.5195 (sec) ----------------
-TotEng   =     -3398.4506 KinEng   =       642.8748 Temp     =       296.7952 
-PotEng   =     -4041.3254 E_bond   =         0.2911 E_angle  =         3.8428 
-E_dihed  =         0.6425 E_impro  =         0.0000 E_vdwl   =       743.0159 
-E_coul   =     14738.3983 E_long   =    -19527.5159 Press    =      -793.9780 
-Volume   =     11168.7927 
-SHAKE stats (type/ave/delta) on step 1015000
-  2 1.09005 9.75408e-07
-  4 0.945044 0
-  5 1.00005 5.163e-06
-  6 109.47 0.000506878
----------------- Step  1015000 ----- CPU =   3344.7240 (sec) ----------------
-TotEng   =     -3397.3610 KinEng   =       631.7916 Temp     =       291.6784 
-PotEng   =     -4029.1526 E_bond   =         0.1051 E_angle  =         6.1331 
-E_dihed  =         0.5446 E_impro  =         0.0000 E_vdwl   =       771.9679 
-E_coul   =     14717.7420 E_long   =    -19525.6453 Press    =       -51.7216 
-Volume   =     11147.8820 
-SHAKE stats (type/ave/delta) on step 1020000
-  2 1.08998 5.53921e-07
-  4 0.944981 0
-  5 0.999981 4.82816e-06
-  6 109.47 0.000430157
----------------- Step  1020000 ----- CPU =   3359.8144 (sec) ----------------
-TotEng   =     -3404.3977 KinEng   =       665.7679 Temp     =       307.3642 
-PotEng   =     -4070.1656 E_bond   =         0.3144 E_angle  =         3.5774 
-E_dihed  =         0.9551 E_impro  =         0.0000 E_vdwl   =       777.3560 
-E_coul   =     14671.1321 E_long   =    -19523.5006 Press    =        68.1536 
-Volume   =     10844.1973 
-SHAKE stats (type/ave/delta) on step 1025000
-  2 1.08985 5.23429e-06
-  4 0.944868 0
-  5 0.999862 7.48555e-06
-  6 109.47 0.000953885
----------------- Step  1025000 ----- CPU =   3375.0325 (sec) ----------------
-TotEng   =     -3364.0236 KinEng   =       664.8132 Temp     =       306.9235 
-PotEng   =     -4028.8368 E_bond   =         0.1305 E_angle  =         4.4480 
-E_dihed  =         0.2024 E_impro  =         0.0000 E_vdwl   =       771.0231 
-E_coul   =     14720.0976 E_long   =    -19524.7384 Press    =       348.8909 
-Volume   =     10752.7136 
-SHAKE stats (type/ave/delta) on step 1030000
-  2 1.09004 6.34576e-07
-  4 0.945038 0
-  5 1.00004 6.15974e-06
-  6 109.47 0.000419683
----------------- Step  1030000 ----- CPU =   3391.6579 (sec) ----------------
-TotEng   =     -3350.5503 KinEng   =       642.1776 Temp     =       296.4733 
-PotEng   =     -3992.7279 E_bond   =         0.8846 E_angle  =         3.9627 
-E_dihed  =         0.2099 E_impro  =         0.0000 E_vdwl   =       732.8094 
-E_coul   =     14792.0858 E_long   =    -19522.6803 Press    =      -829.7627 
-Volume   =     11297.1988 
-SHAKE stats (type/ave/delta) on step 1035000
-  2 1.09011 2.02482e-07
-  4 0.945098 0
-  5 1.0001 4.15356e-06
-  6 109.47 0.000415249
----------------- Step  1035000 ----- CPU =   3408.0592 (sec) ----------------
-TotEng   =     -3387.4099 KinEng   =       637.4743 Temp     =       294.3020 
-PotEng   =     -4024.8843 E_bond   =         0.4378 E_angle  =         4.6235 
-E_dihed  =         1.2997 E_impro  =         0.0000 E_vdwl   =       862.3947 
-E_coul   =     14630.8725 E_long   =    -19524.5125 Press    =      2063.8693 
-Volume   =     10828.0933 
-SHAKE stats (type/ave/delta) on step 1040000
-  2 1.09015 1.80267e-06
-  4 0.945131 2.88658e-15
-  5 1.00014 6.02072e-06
-  6 109.47 0.000832158
----------------- Step  1040000 ----- CPU =   3424.4496 (sec) ----------------
-TotEng   =     -3396.5195 KinEng   =       661.6677 Temp     =       305.4713 
-PotEng   =     -4058.1872 E_bond   =         1.4169 E_angle  =         5.5218 
-E_dihed  =         0.8288 E_impro  =         0.0000 E_vdwl   =       720.1897 
-E_coul   =     14738.8871 E_long   =    -19525.0315 Press    =      -802.0783 
-Volume   =     10768.8187 
-SHAKE stats (type/ave/delta) on step 1045000
-  2 1.08994 4.62007e-07
-  4 0.944944 0
-  5 0.999945 5.94254e-06
-  6 109.47 0.000460563
----------------- Step  1045000 ----- CPU =   3441.0998 (sec) ----------------
-TotEng   =     -3354.8448 KinEng   =       639.4938 Temp     =       295.2343 
-PotEng   =     -3994.3386 E_bond   =         0.6262 E_angle  =         2.5661 
-E_dihed  =         1.0200 E_impro  =         0.0000 E_vdwl   =       744.2747 
-E_coul   =     14781.6909 E_long   =    -19524.5165 Press    =      -267.2702 
-Volume   =     11097.2857 
-SHAKE stats (type/ave/delta) on step 1050000
-  2 1.09002 1.77688e-06
-  4 0.945015 0
-  5 1.00002 6.21124e-06
-  6 109.47 0.0005613
----------------- Step  1050000 ----- CPU =   3457.7341 (sec) ----------------
-TotEng   =     -3354.1464 KinEng   =       670.3131 Temp     =       309.4626 
-PotEng   =     -4024.4594 E_bond   =         0.1596 E_angle  =         3.5052 
-E_dihed  =         0.1054 E_impro  =         0.0000 E_vdwl   =       717.1682 
-E_coul   =     14780.8763 E_long   =    -19526.2740 Press    =      -842.5363 
-Volume   =     10942.8533 
-SHAKE stats (type/ave/delta) on step 1055000
-  2 1.09 1.01191e-06
-  4 0.945002 0
-  5 1 4.26392e-06
-  6 109.47 0.00041179
----------------- Step  1055000 ----- CPU =   3474.8382 (sec) ----------------
-TotEng   =     -3314.4991 KinEng   =       661.6376 Temp     =       305.4574 
-PotEng   =     -3976.1367 E_bond   =         0.9339 E_angle  =         5.1167 
-E_dihed  =         1.1705 E_impro  =         0.0000 E_vdwl   =       751.7626 
-E_coul   =     14786.9876 E_long   =    -19522.1081 Press    =      -148.8833 
-Volume   =     10998.6827 
-SHAKE stats (type/ave/delta) on step 1060000
-  2 1.09005 5.95885e-07
-  4 0.94504 0
-  5 1.00004 3.80838e-06
-  6 109.47 0.00038487
----------------- Step  1060000 ----- CPU =   3491.5579 (sec) ----------------
-TotEng   =     -3423.5602 KinEng   =       634.2410 Temp     =       292.8092 
-PotEng   =     -4057.8012 E_bond   =         0.2930 E_angle  =         4.6402 
-E_dihed  =         0.0771 E_impro  =         0.0000 E_vdwl   =       818.6353 
-E_coul   =     14639.3509 E_long   =    -19520.7976 Press    =      1171.2943 
-Volume   =     10782.0686 
-SHAKE stats (type/ave/delta) on step 1065000
-  2 1.08997 2.44085e-06
-  4 0.94497 0
-  5 0.999976 1.01829e-05
-  6 109.47 0.000910404
----------------- Step  1065000 ----- CPU =   3508.3561 (sec) ----------------
-TotEng   =     -3362.1703 KinEng   =       663.6927 Temp     =       306.4062 
-PotEng   =     -4025.8630 E_bond   =         0.7454 E_angle  =         4.6698 
-E_dihed  =         2.3126 E_impro  =         0.0000 E_vdwl   =       836.7001 
-E_coul   =     14650.6348 E_long   =    -19520.9258 Press    =      1358.0191 
-Volume   =     10970.5863 
-SHAKE stats (type/ave/delta) on step 1070000
-  2 1.09021 4.54347e-06
-  4 0.945179 0
-  5 1.00019 1.47392e-05
-  6 109.47 0.00106416
----------------- Step  1070000 ----- CPU =   3525.2704 (sec) ----------------
-TotEng   =     -3353.9716 KinEng   =       655.0782 Temp     =       302.4291 
-PotEng   =     -4009.0499 E_bond   =         0.0775 E_angle  =         4.0392 
-E_dihed  =         0.5474 E_impro  =         0.0000 E_vdwl   =       820.6281 
-E_coul   =     14689.5257 E_long   =    -19523.8678 Press    =      1265.5476 
-Volume   =     10870.8990 
-SHAKE stats (type/ave/delta) on step 1075000
-  2 1.09007 1.22088e-07
-  4 0.945059 0
-  5 1.00006 4.16374e-06
-  6 109.47 0.000363854
----------------- Step  1075000 ----- CPU =   3541.9200 (sec) ----------------
-TotEng   =     -3370.5180 KinEng   =       636.8734 Temp     =       294.0245 
-PotEng   =     -4007.3914 E_bond   =         0.8454 E_angle  =         3.4771 
-E_dihed  =         0.3834 E_impro  =         0.0000 E_vdwl   =       748.7550 
-E_coul   =     14764.4846 E_long   =    -19525.3370 Press    =        -3.6569 
-Volume   =     10770.8368 
-SHAKE stats (type/ave/delta) on step 1080000
-  2 1.09005 1.84602e-06
-  4 0.945039 0
-  5 1.00004 4.03631e-06
-  6 109.47 0.000452812
----------------- Step  1080000 ----- CPU =   3558.3093 (sec) ----------------
-TotEng   =     -3411.4353 KinEng   =       664.1013 Temp     =       306.5948 
-PotEng   =     -4075.5366 E_bond   =         0.1564 E_angle  =         2.4868 
-E_dihed  =         0.0771 E_impro  =         0.0000 E_vdwl   =       744.8894 
-E_coul   =     14699.8593 E_long   =    -19523.0056 Press    =      -717.9998 
-Volume   =     10936.6727 
-SHAKE stats (type/ave/delta) on step 1085000
-  2 1.08994 1.99746e-06
-  4 0.94495 0
-  5 0.999948 5.1267e-06
-  6 109.47 0.000534221
----------------- Step  1085000 ----- CPU =   3574.7260 (sec) ----------------
-TotEng   =     -3407.9067 KinEng   =       628.1334 Temp     =       289.9895 
-PotEng   =     -4036.0400 E_bond   =         1.7512 E_angle  =         5.2693 
-E_dihed  =         0.1399 E_impro  =         0.0000 E_vdwl   =       737.7778 
-E_coul   =     14744.0619 E_long   =    -19525.0403 Press    =      -928.6973 
-Volume   =     11113.9154 
-SHAKE stats (type/ave/delta) on step 1090000
-  2 1.09004 1.09389e-07
-  4 0.945032 0
-  5 1.00004 4.71993e-06
-  6 109.47 0.000385644
----------------- Step  1090000 ----- CPU =   3590.9705 (sec) ----------------
-TotEng   =     -3359.9355 KinEng   =       649.6762 Temp     =       299.9352 
-PotEng   =     -4009.6117 E_bond   =         0.6470 E_angle  =         1.7693 
-E_dihed  =         0.4077 E_impro  =         0.0000 E_vdwl   =       726.8899 
-E_coul   =     14783.8351 E_long   =    -19523.1606 Press    =     -1032.0813 
-Volume   =     11058.0274 
-SHAKE stats (type/ave/delta) on step 1095000
-  2 1.09011 1.05272e-06
-  4 0.945095 0
-  5 1.0001 7.41993e-06
-  6 109.47 0.000595947
----------------- Step  1095000 ----- CPU =   3607.6982 (sec) ----------------
-TotEng   =     -3360.2672 KinEng   =       645.0979 Temp     =       297.8215 
-PotEng   =     -4005.3651 E_bond   =         0.6765 E_angle  =         2.8551 
-E_dihed  =         1.1523 E_impro  =         0.0000 E_vdwl   =       756.9637 
-E_coul   =     14755.9489 E_long   =    -19522.9616 Press    =       212.5139 
-Volume   =     10814.8951 
-SHAKE stats (type/ave/delta) on step 1100000
-  2 1.09015 9.60795e-07
-  4 0.945128 0
-  5 1.00014 1.00661e-05
-  6 109.47 0.000859949
----------------- Step  1100000 ----- CPU =   3624.4488 (sec) ----------------
-TotEng   =     -3421.4263 KinEng   =       620.4160 Temp     =       286.4267 
-PotEng   =     -4041.8422 E_bond   =         0.8236 E_angle  =         1.7683 
-E_dihed  =         0.4642 E_impro  =         0.0000 E_vdwl   =       739.9825 
-E_coul   =     14740.6369 E_long   =    -19525.5177 Press    =      -765.4208 
-Volume   =     11020.4243 
-SHAKE stats (type/ave/delta) on step 1105000
-  2 1.09017 8.81341e-07
-  4 0.945146 0
-  5 1.00016 7.17078e-06
-  6 109.47 0.00059813
----------------- Step  1105000 ----- CPU =   3641.2042 (sec) ----------------
-TotEng   =     -3417.7116 KinEng   =       645.6801 Temp     =       298.0903 
-PotEng   =     -4063.3917 E_bond   =         0.0800 E_angle  =         4.5605 
-E_dihed  =         0.1916 E_impro  =         0.0000 E_vdwl   =       827.1166 
-E_coul   =     14629.4474 E_long   =    -19524.7879 Press    =      1281.4883 
-Volume   =     10754.0974 
-SHAKE stats (type/ave/delta) on step 1110000
-  2 1.08993 8.52954e-07
-  4 0.944939 0
-  5 0.999936 5.1912e-06
-  6 109.47 0.000505847
----------------- Step  1110000 ----- CPU =   3657.6685 (sec) ----------------
-TotEng   =     -3417.4796 KinEng   =       659.2545 Temp     =       304.3572 
-PotEng   =     -4076.7341 E_bond   =         0.1612 E_angle  =         2.1875 
-E_dihed  =         1.0976 E_impro  =         0.0000 E_vdwl   =       829.1904 
-E_coul   =     14617.4785 E_long   =    -19526.8493 Press    =      1011.8701 
-Volume   =     10902.8054 
-SHAKE stats (type/ave/delta) on step 1115000
-  2 1.09 2.61116e-06
-  4 0.944999 0
-  5 1 6.21941e-06
-  6 109.47 0.000602474
----------------- Step  1115000 ----- CPU =   3673.8831 (sec) ----------------
-TotEng   =     -3403.0641 KinEng   =       643.2728 Temp     =       296.9790 
-PotEng   =     -4046.3370 E_bond   =         0.0305 E_angle  =         0.9890 
-E_dihed  =         0.0482 E_impro  =         0.0000 E_vdwl   =       780.0950 
-E_coul   =     14697.1673 E_long   =    -19524.6670 Press    =       134.4408 
-Volume   =     10960.3891 
-SHAKE stats (type/ave/delta) on step 1120000
-  2 1.09015 1.37766e-06
-  4 0.945129 0
-  5 1.00014 1.09699e-05
-  6 109.47 0.000946912
----------------- Step  1120000 ----- CPU =   3690.3443 (sec) ----------------
-TotEng   =     -3345.8560 KinEng   =       648.6672 Temp     =       299.4693 
-PotEng   =     -3994.5232 E_bond   =         0.3345 E_angle  =         3.9107 
-E_dihed  =         0.0159 E_impro  =         0.0000 E_vdwl   =       753.0092 
-E_coul   =     14771.9709 E_long   =    -19523.7644 Press    =        82.9457 
-Volume   =     10935.2445 
-SHAKE stats (type/ave/delta) on step 1125000
-  2 1.09009 3.1776e-07
-  4 0.945081 0
-  5 1.00009 4.85195e-06
-  6 109.47 0.000422418
----------------- Step  1125000 ----- CPU =   3706.7339 (sec) ----------------
-TotEng   =     -3347.5456 KinEng   =       655.2565 Temp     =       302.5114 
-PotEng   =     -4002.8021 E_bond   =         0.2165 E_angle  =         2.7227 
-E_dihed  =         0.1174 E_impro  =         0.0000 E_vdwl   =       746.8605 
-E_coul   =     14769.6161 E_long   =    -19522.3353 Press    =      -656.6968 
-Volume   =     11319.2121 
-SHAKE stats (type/ave/delta) on step 1130000
-  2 1.09001 1.2166e-06
-  4 0.945008 0
-  5 1.00001 9.93435e-06
-  6 109.47 0.000960865
----------------- Step  1130000 ----- CPU =   3721.5699 (sec) ----------------
-TotEng   =     -3317.9947 KinEng   =       683.7072 Temp     =       315.6462 
-PotEng   =     -4001.7020 E_bond   =         0.1041 E_angle  =         2.4532 
-E_dihed  =         0.5045 E_impro  =         0.0000 E_vdwl   =       767.7836 
-E_coul   =     14750.5757 E_long   =    -19523.1230 Press    =       233.6592 
-Volume   =     10990.4343 
-SHAKE stats (type/ave/delta) on step 1135000
-  2 1.0899 1.55534e-06
-  4 0.944911 0
-  5 0.999907 7.4891e-06
-  6 109.47 0.000965492
----------------- Step  1135000 ----- CPU =   3736.5349 (sec) ----------------
-TotEng   =     -3278.9889 KinEng   =       689.6615 Temp     =       318.3951 
-PotEng   =     -3968.6504 E_bond   =         0.8713 E_angle  =         1.5618 
-E_dihed  =         0.8980 E_impro  =         0.0000 E_vdwl   =       744.2355 
-E_coul   =     14807.5968 E_long   =    -19523.8138 Press    =       -90.6912 
-Volume   =     11188.5728 
-SHAKE stats (type/ave/delta) on step 1140000
-  2 1.09001 7.89211e-07
-  4 0.94501 0
-  5 1.00001 7.87719e-06
-  6 109.47 0.000709081
----------------- Step  1140000 ----- CPU =   3751.5334 (sec) ----------------
-TotEng   =     -3376.6841 KinEng   =       658.3397 Temp     =       303.9349 
-PotEng   =     -4035.0238 E_bond   =         0.5197 E_angle  =         1.9383 
-E_dihed  =         1.7520 E_impro  =         0.0000 E_vdwl   =       755.7191 
-E_coul   =     14732.2802 E_long   =    -19527.2331 Press    =      -626.7310 
-Volume   =     11335.3883 
-SHAKE stats (type/ave/delta) on step 1145000
-  2 1.09001 2.31218e-06
-  4 0.945011 0
-  5 1.00001 9.91219e-06
-  6 109.47 0.000744213
----------------- Step  1145000 ----- CPU =   3766.5593 (sec) ----------------
-TotEng   =     -3369.6232 KinEng   =       659.4521 Temp     =       304.4484 
-PotEng   =     -4029.0753 E_bond   =         0.0864 E_angle  =         3.4773 
-E_dihed  =         0.0931 E_impro  =         0.0000 E_vdwl   =       736.7010 
-E_coul   =     14754.1339 E_long   =    -19523.5670 Press    =      -705.7880 
-Volume   =     11145.8573 
-SHAKE stats (type/ave/delta) on step 1150000
-  2 1.09012 5.95695e-07
-  4 0.945106 0
-  5 1.00011 4.59104e-06
-  6 109.47 0.000453891
----------------- Step  1150000 ----- CPU =   3781.7321 (sec) ----------------
-TotEng   =     -3402.3865 KinEng   =       643.0995 Temp     =       296.8989 
-PotEng   =     -4045.4861 E_bond   =         0.3145 E_angle  =         4.2090 
-E_dihed  =         0.2101 E_impro  =         0.0000 E_vdwl   =       745.4433 
-E_coul   =     14728.4950 E_long   =    -19524.1579 Press    =      -512.2855 
-Volume   =     10862.5251 
-SHAKE stats (type/ave/delta) on step 1155000
-  2 1.09006 1.99516e-06
-  4 0.945054 0
-  5 1.00006 6.82667e-06
-  6 109.47 0.000631343
----------------- Step  1155000 ----- CPU =   3798.3747 (sec) ----------------
-TotEng   =     -3362.0023 KinEng   =       667.5919 Temp     =       308.2063 
-PotEng   =     -4029.5942 E_bond   =         0.8336 E_angle  =         2.2560 
-E_dihed  =         0.5763 E_impro  =         0.0000 E_vdwl   =       716.7467 
-E_coul   =     14773.8438 E_long   =    -19523.8506 Press    =      -827.0709 
-Volume   =     10886.4316 
-SHAKE stats (type/ave/delta) on step 1160000
-  2 1.08997 2.27911e-07
-  4 0.944977 0
-  5 0.999977 5.19428e-06
-  6 109.47 0.000375749
----------------- Step  1160000 ----- CPU =   3814.7923 (sec) ----------------
-TotEng   =     -3394.9746 KinEng   =       665.1052 Temp     =       307.0583 
-PotEng   =     -4060.0797 E_bond   =         0.7784 E_angle  =         3.2608 
-E_dihed  =         0.1957 E_impro  =         0.0000 E_vdwl   =       775.2830 
-E_coul   =     14685.1739 E_long   =    -19524.7715 Press    =      -436.7963 
-Volume   =     11127.0798 
-SHAKE stats (type/ave/delta) on step 1165000
-  2 1.09013 3.88519e-06
-  4 0.945114 0
-  5 1.00012 1.0571e-05
-  6 109.47 0.00103742
----------------- Step  1165000 ----- CPU =   3831.6316 (sec) ----------------
-TotEng   =     -3353.9048 KinEng   =       664.3244 Temp     =       306.6978 
-PotEng   =     -4018.2292 E_bond   =         0.1325 E_angle  =         1.5694 
-E_dihed  =         1.3635 E_impro  =         0.0000 E_vdwl   =       779.4191 
-E_coul   =     14723.1888 E_long   =    -19523.9025 Press    =       270.0670 
-Volume   =     10945.6937 
-SHAKE stats (type/ave/delta) on step 1170000
-  2 1.09005 3.8644e-07
-  4 0.945042 0
-  5 1.00004 4.62041e-06
-  6 109.47 0.000431258
----------------- Step  1170000 ----- CPU =   3848.9152 (sec) ----------------
-TotEng   =     -3351.1922 KinEng   =       647.7170 Temp     =       299.0307 
-PotEng   =     -3998.9092 E_bond   =         1.2157 E_angle  =         2.8447 
-E_dihed  =         0.4480 E_impro  =         0.0000 E_vdwl   =       793.8338 
-E_coul   =     14726.1766 E_long   =    -19523.4280 Press    =      1202.8579 
-Volume   =     10832.0432 
-SHAKE stats (type/ave/delta) on step 1175000
-  2 1.08993 6.85517e-08
-  4 0.944937 0
-  5 0.999935 4.32741e-06
-  6 109.47 0.000393249
----------------- Step  1175000 ----- CPU =   3866.1186 (sec) ----------------
-TotEng   =     -3338.5948 KinEng   =       644.4915 Temp     =       297.5415 
-PotEng   =     -3983.0862 E_bond   =         0.1460 E_angle  =         3.4820 
-E_dihed  =         2.2367 E_impro  =         0.0000 E_vdwl   =       769.8728 
-E_coul   =     14765.5052 E_long   =    -19524.3289 Press    =       189.9822 
-Volume   =     11129.9930 
-SHAKE stats (type/ave/delta) on step 1180000
-  2 1.09007 3.85074e-06
-  4 0.945058 0
-  5 1.00006 8.18303e-06
-  6 109.47 0.000905731
----------------- Step  1180000 ----- CPU =   3883.2106 (sec) ----------------
-TotEng   =     -3440.3838 KinEng   =       617.0614 Temp     =       284.8779 
-PotEng   =     -4057.4451 E_bond   =         0.0156 E_angle  =         2.6014 
-E_dihed  =         1.1745 E_impro  =         0.0000 E_vdwl   =       768.5778 
-E_coul   =     14694.5487 E_long   =    -19524.3629 Press    =      -508.2528 
-Volume   =     11152.3109 
-SHAKE stats (type/ave/delta) on step 1185000
-  2 1.08975 3.05759e-07
-  4 0.944783 0
-  5 0.999771 5.22351e-06
-  6 109.47 0.000449342
----------------- Step  1185000 ----- CPU =   3900.1763 (sec) ----------------
-TotEng   =     -3434.4232 KinEng   =       643.0579 Temp     =       296.8797 
-PotEng   =     -4077.4811 E_bond   =         0.5322 E_angle  =         3.0963 
-E_dihed  =         0.7799 E_impro  =         0.0000 E_vdwl   =       806.4463 
-E_coul   =     14635.9017 E_long   =    -19524.2375 Press    =       523.7623 
-Volume   =     10842.4295 
-SHAKE stats (type/ave/delta) on step 1190000
-  2 1.08996 1.35018e-07
-  4 0.944969 0
-  5 0.999968 3.88259e-06
-  6 109.47 0.00035344
----------------- Step  1190000 ----- CPU =   3917.0298 (sec) ----------------
-TotEng   =     -3352.7426 KinEng   =       640.3305 Temp     =       295.6206 
-PotEng   =     -3993.0731 E_bond   =         1.3545 E_angle  =         3.0150 
-E_dihed  =         0.2696 E_impro  =         0.0000 E_vdwl   =       755.1235 
-E_coul   =     14768.3223 E_long   =    -19521.1581 Press    =       -32.5688 
-Volume   =     10830.6377 
-SHAKE stats (type/ave/delta) on step 1195000
-  2 1.09006 1.2336e-06
-  4 0.945054 0
-  5 1.00006 5.83057e-06
-  6 109.47 0.000598144
----------------- Step  1195000 ----- CPU =   3934.1968 (sec) ----------------
-TotEng   =     -3374.4941 KinEng   =       645.5365 Temp     =       298.0240 
-PotEng   =     -4020.0306 E_bond   =         0.1162 E_angle  =         3.1464 
-E_dihed  =         1.9957 E_impro  =         0.0000 E_vdwl   =       859.3429 
-E_coul   =     14637.4732 E_long   =    -19522.1050 Press    =      1840.6059 
-Volume   =     10955.5015 
-SHAKE stats (type/ave/delta) on step 1200000
-  2 1.09005 1.55661e-06
-  4 0.945047 0
-  5 1.00005 7.80357e-06
-  6 109.47 0.000830719
----------------- Step  1200000 ----- CPU =   3951.1456 (sec) ----------------
-TotEng   =     -3432.7880 KinEng   =       615.7996 Temp     =       284.2954 
-PotEng   =     -4048.5877 E_bond   =         0.0331 E_angle  =         4.1294 
-E_dihed  =         1.3062 E_impro  =         0.0000 E_vdwl   =       795.6827 
-E_coul   =     14675.0404 E_long   =    -19524.7794 Press    =       246.8172 
-Volume   =     11011.1431 
-SHAKE stats (type/ave/delta) on step 1205000
-  2 1.08991 1.90617e-06
-  4 0.944921 0
-  5 0.999916 7.52115e-06
-  6 109.47 0.00054864
----------------- Step  1205000 ----- CPU =   3968.0103 (sec) ----------------
-TotEng   =     -3428.4699 KinEng   =       638.2607 Temp     =       294.6650 
-PotEng   =     -4066.7306 E_bond   =         0.0328 E_angle  =         3.5389 
-E_dihed  =         0.3174 E_impro  =         0.0000 E_vdwl   =       815.5641 
-E_coul   =     14639.0603 E_long   =    -19525.2441 Press    =       725.0779 
-Volume   =     10821.1486 
-SHAKE stats (type/ave/delta) on step 1210000
-  2 1.08992 3.90509e-06
-  4 0.944933 0
-  5 0.999931 1.41585e-05
-  6 109.47 0.00114954
----------------- Step  1210000 ----- CPU =   3984.8189 (sec) ----------------
-TotEng   =     -3366.9977 KinEng   =       680.7991 Temp     =       314.3037 
-PotEng   =     -4047.7968 E_bond   =         3.1787 E_angle  =         2.8881 
-E_dihed  =         0.6284 E_impro  =         0.0000 E_vdwl   =       804.0782 
-E_coul   =     14669.4564 E_long   =    -19528.0267 Press    =       664.5450 
-Volume   =     10872.0865 
-SHAKE stats (type/ave/delta) on step 1215000
-  2 1.0901 9.34809e-07
-  4 0.945083 0
-  5 1.00009 8.55721e-06
-  6 109.47 0.000978487
----------------- Step  1215000 ----- CPU =   4001.8438 (sec) ----------------
-TotEng   =     -3413.1750 KinEng   =       631.8620 Temp     =       291.7109 
-PotEng   =     -4045.0370 E_bond   =         0.1899 E_angle  =         3.9574 
-E_dihed  =         0.5934 E_impro  =         0.0000 E_vdwl   =       743.9580 
-E_coul   =     14732.6945 E_long   =    -19526.4303 Press    =     -1056.0550 
-Volume   =     11187.1426 
-SHAKE stats (type/ave/delta) on step 1220000
-  2 1.08998 2.22955e-07
-  4 0.944983 0
-  5 0.999983 4.06522e-06
-  6 109.47 0.000394718
----------------- Step  1220000 ----- CPU =   4018.4547 (sec) ----------------
-TotEng   =     -3363.4336 KinEng   =       636.7840 Temp     =       293.9832 
-PotEng   =     -4000.2176 E_bond   =         0.5144 E_angle  =         2.2920 
-E_dihed  =         1.4148 E_impro  =         0.0000 E_vdwl   =       772.9700 
-E_coul   =     14744.3724 E_long   =    -19521.7812 Press    =        -3.0309 
-Volume   =     11146.2365 
-SHAKE stats (type/ave/delta) on step 1225000
-  2 1.08992 2.28149e-06
-  4 0.944936 0
-  5 0.999931 8.10461e-06
-  6 109.47 0.000861011
----------------- Step  1225000 ----- CPU =   4035.0031 (sec) ----------------
-TotEng   =     -3310.2750 KinEng   =       632.8706 Temp     =       292.1766 
-PotEng   =     -3943.1456 E_bond   =         0.5021 E_angle  =         4.2250 
-E_dihed  =         0.4347 E_impro  =         0.0000 E_vdwl   =       709.6361 
-E_coul   =     14863.5973 E_long   =    -19521.5408 Press    =      -832.7902 
-Volume   =     11310.5194 
-SHAKE stats (type/ave/delta) on step 1230000
-  2 1.09012 9.77114e-07
-  4 0.945101 0
-  5 1.00011 5.4716e-06
-  6 109.47 0.000506292
----------------- Step  1230000 ----- CPU =   4051.8430 (sec) ----------------
-TotEng   =     -3448.3081 KinEng   =       614.3877 Temp     =       283.6436 
-PotEng   =     -4062.6958 E_bond   =         0.0962 E_angle  =         2.9398 
-E_dihed  =         0.6297 E_impro  =         0.0000 E_vdwl   =       753.2477 
-E_coul   =     14704.5917 E_long   =    -19524.2008 Press    =      -540.8856 
-Volume   =     10904.4334 
-SHAKE stats (type/ave/delta) on step 1235000
-  2 1.08987 4.4363e-08
-  4 0.944889 1.33227e-15
-  5 0.999883 3.51542e-06
-  6 109.47 0.00034192
----------------- Step  1235000 ----- CPU =   4068.9623 (sec) ----------------
-TotEng   =     -3355.4063 KinEng   =       626.7252 Temp     =       289.3394 
-PotEng   =     -3982.1316 E_bond   =         0.8245 E_angle  =         4.2592 
-E_dihed  =         0.4020 E_impro  =         0.0000 E_vdwl   =       723.4166 
-E_coul   =     14812.9143 E_long   =    -19523.9483 Press    =      -787.8209 
-Volume   =     11056.4205 
-SHAKE stats (type/ave/delta) on step 1240000
-  2 1.09004 1.62134e-06
-  4 0.945038 0
-  5 1.00004 7.50698e-06
-  6 109.47 0.00065819
----------------- Step  1240000 ----- CPU =   4086.3091 (sec) ----------------
-TotEng   =     -3404.5529 KinEng   =       643.9167 Temp     =       297.2762 
-PotEng   =     -4048.4696 E_bond   =         0.8233 E_angle  =         1.5767 
-E_dihed  =         1.4224 E_impro  =         0.0000 E_vdwl   =       778.4402 
-E_coul   =     14692.2048 E_long   =    -19522.9370 Press    =      -368.7618 
-Volume   =     11076.6397 
-SHAKE stats (type/ave/delta) on step 1245000
-  2 1.0901 1.18988e-06
-  4 0.945088 0
-  5 1.00009 7.06542e-06
-  6 109.47 0.000578272
----------------- Step  1245000 ----- CPU =   4103.4942 (sec) ----------------
-TotEng   =     -3358.4374 KinEng   =       668.4023 Temp     =       308.5804 
-PotEng   =     -4026.8397 E_bond   =         0.0349 E_angle  =         2.6226 
-E_dihed  =         2.0269 E_impro  =         0.0000 E_vdwl   =       779.7504 
-E_coul   =     14711.6407 E_long   =    -19522.9153 Press    =       269.0784 
-Volume   =     11029.1468 
-SHAKE stats (type/ave/delta) on step 1250000
-  2 1.09001 4.08812e-07
-  4 0.945013 0
-  5 1.00001 4.83964e-06
-  6 109.47 0.000627478
----------------- Step  1250000 ----- CPU =   4121.2543 (sec) ----------------
-TotEng   =     -3396.9100 KinEng   =       616.4603 Temp     =       284.6005 
-PotEng   =     -4013.3703 E_bond   =         0.0871 E_angle  =         3.2873 
-E_dihed  =         0.4459 E_impro  =         0.0000 E_vdwl   =       738.0644 
-E_coul   =     14769.3917 E_long   =    -19524.6467 Press    =      -462.7226 
-Volume   =     10954.1448 
-SHAKE stats (type/ave/delta) on step 1255000
-  2 1.08996 3.18455e-06
-  4 0.944961 0
-  5 0.99996 7.76084e-06
-  6 109.47 0.000573823
----------------- Step  1255000 ----- CPU =   4136.8277 (sec) ----------------
-TotEng   =     -3300.0040 KinEng   =       681.8152 Temp     =       314.7728 
-PotEng   =     -3981.8192 E_bond   =         0.1994 E_angle  =         0.8537 
-E_dihed  =         0.3805 E_impro  =         0.0000 E_vdwl   =       735.6348 
-E_coul   =     14804.1021 E_long   =    -19522.9898 Press    =        83.8927 
-Volume   =     10846.0186 
-SHAKE stats (type/ave/delta) on step 1260000
-  2 1.0901 1.7297e-07
-  4 0.945084 0
-  5 1.00009 4.39922e-06
-  6 109.47 0.000440403
----------------- Step  1260000 ----- CPU =   4152.3218 (sec) ----------------
-TotEng   =     -3366.5969 KinEng   =       670.7657 Temp     =       309.6716 
-PotEng   =     -4037.3626 E_bond   =         0.0650 E_angle  =         2.5157 
-E_dihed  =         0.3666 E_impro  =         0.0000 E_vdwl   =       770.0267 
-E_coul   =     14713.4353 E_long   =    -19523.7719 Press    =        17.2912 
-Volume   =     11025.0905 
-SHAKE stats (type/ave/delta) on step 1265000
-  2 1.08988 4.30788e-07
-  4 0.944894 0
-  5 0.999889 4.31999e-06
-  6 109.47 0.000522542
----------------- Step  1265000 ----- CPU =   4168.0846 (sec) ----------------
-TotEng   =     -3358.7946 KinEng   =       646.7310 Temp     =       298.5755 
-PotEng   =     -4005.5255 E_bond   =         0.5896 E_angle  =         3.9604 
-E_dihed  =         0.3155 E_impro  =         0.0000 E_vdwl   =       766.8548 
-E_coul   =     14748.3282 E_long   =    -19525.5741 Press    =        31.0163 
-Volume   =     11191.9174 
-SHAKE stats (type/ave/delta) on step 1270000
-  2 1.09008 1.05021e-06
-  4 0.945072 0
-  5 1.00008 4.92497e-06
-  6 109.47 0.000512309
----------------- Step  1270000 ----- CPU =   4183.7462 (sec) ----------------
-TotEng   =     -3404.8662 KinEng   =       603.2607 Temp     =       278.5066 
-PotEng   =     -4008.1269 E_bond   =         1.3177 E_angle  =         3.2413 
-E_dihed  =         0.1091 E_impro  =         0.0000 E_vdwl   =       713.3396 
-E_coul   =     14798.3596 E_long   =    -19524.4943 Press    =      -762.6219 
-Volume   =     10817.6026 
-SHAKE stats (type/ave/delta) on step 1275000
-  2 1.0901 4.18774e-07
-  4 0.945088 0
-  5 1.00009 4.20178e-06
-  6 109.47 0.000405846
----------------- Step  1275000 ----- CPU =   4199.0309 (sec) ----------------
-TotEng   =     -3349.5121 KinEng   =       671.5350 Temp     =       310.0267 
-PotEng   =     -4021.0471 E_bond   =         0.0409 E_angle  =         2.7198 
-E_dihed  =         1.0659 E_impro  =         0.0000 E_vdwl   =       722.2452 
-E_coul   =     14777.3812 E_long   =    -19524.5001 Press    =      -782.5402 
-Volume   =     10970.1084 
-SHAKE stats (type/ave/delta) on step 1280000
-  2 1.09002 1.92913e-07
-  4 0.945013 0
-  5 1.00001 6.00802e-06
-  6 109.47 0.000487247
----------------- Step  1280000 ----- CPU =   4216.0014 (sec) ----------------
-TotEng   =     -3370.9088 KinEng   =       636.7982 Temp     =       293.9898 
-PotEng   =     -4007.7070 E_bond   =         0.2342 E_angle  =         1.8030 
-E_dihed  =         1.3353 E_impro  =         0.0000 E_vdwl   =       769.9800 
-E_coul   =     14742.1660 E_long   =    -19523.2256 Press    =        39.5798 
-Volume   =     11071.8725 
-SHAKE stats (type/ave/delta) on step 1285000
-  2 1.08999 8.68274e-07
-  4 0.94499 0
-  5 0.99999 6.60066e-06
-  6 109.47 0.000492576
----------------- Step  1285000 ----- CPU =   4232.7235 (sec) ----------------
-TotEng   =     -3372.3959 KinEng   =       601.3654 Temp     =       277.6316 
-PotEng   =     -3973.7613 E_bond   =         0.4417 E_angle  =         3.0061 
-E_dihed  =         1.3510 E_impro  =         0.0000 E_vdwl   =       747.5010 
-E_coul   =     14800.6466 E_long   =    -19526.7078 Press    =        37.8027 
-Volume   =     10898.9260 
-SHAKE stats (type/ave/delta) on step 1290000
-  2 1.09008 1.29895e-06
-  4 0.945066 0
-  5 1.00007 9.17541e-06
-  6 109.47 0.000679462
----------------- Step  1290000 ----- CPU =   4249.8319 (sec) ----------------
-TotEng   =     -3401.3438 KinEng   =       652.9587 Temp     =       301.4506 
-PotEng   =     -4054.3025 E_bond   =         0.2086 E_angle  =         1.0594 
-E_dihed  =         1.4038 E_impro  =         0.0000 E_vdwl   =       839.6515 
-E_coul   =     14624.9719 E_long   =    -19521.5977 Press    =      1193.6775 
-Volume   =     11030.3710 
-SHAKE stats (type/ave/delta) on step 1295000
-  2 1.0899 2.19594e-06
-  4 0.944914 0
-  5 0.999909 6.34776e-06
-  6 109.47 0.00057944
----------------- Step  1295000 ----- CPU =   4267.6532 (sec) ----------------
-TotEng   =     -3409.5114 KinEng   =       631.5804 Temp     =       291.5809 
-PotEng   =     -4041.0918 E_bond   =         0.0983 E_angle  =         2.4228 
-E_dihed  =         0.6114 E_impro  =         0.0000 E_vdwl   =       821.8726 
-E_coul   =     14657.7191 E_long   =    -19523.8161 Press    =       677.7524 
-Volume   =     11161.5110 
-SHAKE stats (type/ave/delta) on step 1300000
-  2 1.08987 2.92274e-08
-  4 0.944886 0
-  5 0.999881 3.59305e-06
-  6 109.47 0.000388752
----------------- Step  1300000 ----- CPU =   4284.6350 (sec) ----------------
-TotEng   =     -3388.2119 KinEng   =       663.7957 Temp     =       306.4537 
-PotEng   =     -4052.0077 E_bond   =         0.7724 E_angle  =         1.8747 
-E_dihed  =         0.1514 E_impro  =         0.0000 E_vdwl   =       702.5228 
-E_coul   =     14768.8225 E_long   =    -19526.1515 Press    =     -1495.3392 
-Volume   =     11105.7317 
-SHAKE stats (type/ave/delta) on step 1305000
-  2 1.09004 1.44458e-06
-  4 0.945035 0
-  5 1.00004 9.11316e-06
-  6 109.47 0.000956039
----------------- Step  1305000 ----- CPU =   4301.3976 (sec) ----------------
-TotEng   =     -3374.2736 KinEng   =       677.4380 Temp     =       312.7519 
-PotEng   =     -4051.7115 E_bond   =         0.0053 E_angle  =         3.1638 
-E_dihed  =         0.0552 E_impro  =         0.0000 E_vdwl   =       825.0973 
-E_coul   =     14646.0044 E_long   =    -19526.0375 Press    =      1263.3179 
-Volume   =     10840.2249 
-SHAKE stats (type/ave/delta) on step 1310000
-  2 1.09 7.58293e-07
-  4 0.945002 0
-  5 1 6.791e-06
-  6 109.47 0.000593519
----------------- Step  1310000 ----- CPU =   4318.2439 (sec) ----------------
-TotEng   =     -3358.5108 KinEng   =       645.3641 Temp     =       297.9444 
-PotEng   =     -4003.8749 E_bond   =         0.2219 E_angle  =         3.2818 
-E_dihed  =         0.5688 E_impro  =         0.0000 E_vdwl   =       797.3032 
-E_coul   =     14718.4346 E_long   =    -19523.6851 Press    =      1142.1313 
-Volume   =     10805.3630 
-SHAKE stats (type/ave/delta) on step 1315000
-  2 1.09016 8.899e-08
-  4 0.945135 0
-  5 1.00014 4.84576e-06
-  6 109.47 0.000392312
----------------- Step  1315000 ----- CPU =   4335.4389 (sec) ----------------
-TotEng   =     -3389.0775 KinEng   =       655.0895 Temp     =       302.4343 
-PotEng   =     -4044.1670 E_bond   =         0.0556 E_angle  =         3.2950 
-E_dihed  =         1.3327 E_impro  =         0.0000 E_vdwl   =       785.9210 
-E_coul   =     14689.7059 E_long   =    -19524.4772 Press    =       202.7210 
-Volume   =     10894.5020 
-SHAKE stats (type/ave/delta) on step 1320000
-  2 1.09 1.97156e-07
-  4 0.945004 0
-  5 1.00001 4.33459e-06
-  6 109.47 0.00035969
----------------- Step  1320000 ----- CPU =   4352.2988 (sec) ----------------
-TotEng   =     -3396.5958 KinEng   =       628.2032 Temp     =       290.0218 
-PotEng   =     -4024.7991 E_bond   =         0.0122 E_angle  =         1.2455 
-E_dihed  =         0.1500 E_impro  =         0.0000 E_vdwl   =       774.2510 
-E_coul   =     14723.3027 E_long   =    -19523.7605 Press    =       -62.1255 
-Volume   =     10956.6996 
-SHAKE stats (type/ave/delta) on step 1325000
-  2 1.08992 3.81649e-07
-  4 0.944934 0
-  5 0.999931 3.95944e-06
-  6 109.47 0.000436194
----------------- Step  1325000 ----- CPU =   4369.3781 (sec) ----------------
-TotEng   =     -3409.8751 KinEng   =       643.9679 Temp     =       297.2998 
-PotEng   =     -4053.8430 E_bond   =         0.0654 E_angle  =         3.4542 
-E_dihed  =         1.1140 E_impro  =         0.0000 E_vdwl   =       798.6754 
-E_coul   =     14667.4979 E_long   =    -19524.6498 Press    =       600.3952 
-Volume   =     10828.6717 
-SHAKE stats (type/ave/delta) on step 1330000
-  2 1.08987 3.09042e-07
-  4 0.944888 0
-  5 0.999882 5.49447e-06
-  6 109.47 0.000438491
----------------- Step  1330000 ----- CPU =   4386.4793 (sec) ----------------
-TotEng   =     -3394.9435 KinEng   =       648.6166 Temp     =       299.4460 
-PotEng   =     -4043.5601 E_bond   =         0.2427 E_angle  =         3.8453 
-E_dihed  =         0.3357 E_impro  =         0.0000 E_vdwl   =       773.1061 
-E_coul   =     14704.2935 E_long   =    -19525.3834 Press    =        26.1081 
-Volume   =     11010.8100 
-SHAKE stats (type/ave/delta) on step 1335000
-  2 1.08997 4.35631e-07
-  4 0.944975 0
-  5 0.999975 8.87548e-06
-  6 109.47 0.000752162
----------------- Step  1335000 ----- CPU =   4403.3766 (sec) ----------------
-TotEng   =     -3385.1159 KinEng   =       662.5788 Temp     =       305.8919 
-PotEng   =     -4047.6947 E_bond   =         0.0249 E_angle  =         1.3358 
-E_dihed  =         0.1530 E_impro  =         0.0000 E_vdwl   =       818.4754 
-E_coul   =     14657.9894 E_long   =    -19525.6732 Press    =       678.5986 
-Volume   =     11107.9052 
-SHAKE stats (type/ave/delta) on step 1340000
-  2 1.09005 3.75217e-07
-  4 0.94504 0
-  5 1.00004 6.70945e-06
-  6 109.47 0.000497285
----------------- Step  1340000 ----- CPU =   4420.1732 (sec) ----------------
-TotEng   =     -3373.1718 KinEng   =       625.0280 Temp     =       288.5559 
-PotEng   =     -3998.1998 E_bond   =         0.2068 E_angle  =         2.6163 
-E_dihed  =         0.9711 E_impro  =         0.0000 E_vdwl   =       732.2858 
-E_coul   =     14788.5478 E_long   =    -19522.8277 Press    =      -781.7386 
-Volume   =     11092.8430 
-SHAKE stats (type/ave/delta) on step 1345000
-  2 1.08994 2.14471e-06
-  4 0.944951 0
-  5 0.99995 1.18852e-05
-  6 109.47 0.000903288
----------------- Step  1345000 ----- CPU =   4437.1878 (sec) ----------------
-TotEng   =     -3392.4963 KinEng   =       659.8885 Temp     =       304.6499 
-PotEng   =     -4052.3848 E_bond   =         0.2884 E_angle  =         1.7768 
-E_dihed  =         1.1153 E_impro  =         0.0000 E_vdwl   =       760.4937 
-E_coul   =     14708.8691 E_long   =    -19524.9281 Press    =         6.1259 
-Volume   =     10874.9385 
-SHAKE stats (type/ave/delta) on step 1350000
-  2 1.09006 2.14158e-07
-  4 0.945051 0
-  5 1.00006 5.47193e-06
-  6 109.47 0.00048341
----------------- Step  1350000 ----- CPU =   4454.3939 (sec) ----------------
-TotEng   =     -3324.3880 KinEng   =       676.6744 Temp     =       312.3994 
-PotEng   =     -4001.0625 E_bond   =         0.3416 E_angle  =         3.2621 
-E_dihed  =         2.0130 E_impro  =         0.0000 E_vdwl   =       766.6475 
-E_coul   =     14752.0150 E_long   =    -19525.3418 Press    =       354.7391 
-Volume   =     10986.8841 
-SHAKE stats (type/ave/delta) on step 1355000
-  2 1.09004 5.07508e-07
-  4 0.945033 0
-  5 1.00004 6.68179e-06
-  6 109.47 0.000505901
----------------- Step  1355000 ----- CPU =   4471.3279 (sec) ----------------
-TotEng   =     -3425.7828 KinEng   =       640.4597 Temp     =       295.6802 
-PotEng   =     -4066.2424 E_bond   =         0.3771 E_angle  =         4.7012 
-E_dihed  =         0.9286 E_impro  =         0.0000 E_vdwl   =       784.4393 
-E_coul   =     14668.4489 E_long   =    -19525.1375 Press    =        60.9959 
-Volume   =     10914.4476 
-SHAKE stats (type/ave/delta) on step 1360000
-  2 1.09005 3.72105e-07
-  4 0.945045 1.55431e-15
-  5 1.00005 4.30472e-06
-  6 109.47 0.000471234
----------------- Step  1360000 ----- CPU =   4488.5542 (sec) ----------------
-TotEng   =     -3375.1432 KinEng   =       624.2282 Temp     =       288.1866 
-PotEng   =     -3999.3714 E_bond   =         0.4632 E_angle  =         2.4394 
-E_dihed  =         0.8092 E_impro  =         0.0000 E_vdwl   =       758.1828 
-E_coul   =     14762.4586 E_long   =    -19523.7246 Press    =       220.0010 
-Volume   =     10840.4386 
-SHAKE stats (type/ave/delta) on step 1365000
-  2 1.08991 2.48592e-08
-  4 0.944923 0
-  5 0.999919 3.76875e-06
-  6 109.47 0.000368054
----------------- Step  1365000 ----- CPU =   4505.4586 (sec) ----------------
-TotEng   =     -3390.0966 KinEng   =       638.4445 Temp     =       294.7499 
-PotEng   =     -4028.5411 E_bond   =         0.2335 E_angle  =         2.8228 
-E_dihed  =         0.2555 E_impro  =         0.0000 E_vdwl   =       721.5508 
-E_coul   =     14769.2887 E_long   =    -19522.6922 Press    =     -1251.4196 
-Volume   =     11165.7429 
-SHAKE stats (type/ave/delta) on step 1370000
-  2 1.09001 3.39557e-06
-  4 0.945007 0
-  5 1.00001 1.17028e-05
-  6 109.47 0.00117554
----------------- Step  1370000 ----- CPU =   4522.0011 (sec) ----------------
-TotEng   =     -3420.6295 KinEng   =       642.6974 Temp     =       296.7133 
-PotEng   =     -4063.3269 E_bond   =         0.6258 E_angle  =         2.4262 
-E_dihed  =         0.7189 E_impro  =         0.0000 E_vdwl   =       787.6060 
-E_coul   =     14670.7554 E_long   =    -19525.4592 Press    =      -220.2636 
-Volume   =     10956.9468 
-SHAKE stats (type/ave/delta) on step 1375000
-  2 1.08991 3.25416e-06
-  4 0.94492 0
-  5 0.999916 1.20094e-05
-  6 109.47 0.00102788
----------------- Step  1375000 ----- CPU =   4539.2244 (sec) ----------------
-TotEng   =     -3400.3885 KinEng   =       644.8817 Temp     =       297.7217 
-PotEng   =     -4045.2703 E_bond   =         0.4451 E_angle  =         1.3267 
-E_dihed  =         0.4456 E_impro  =         0.0000 E_vdwl   =       779.3241 
-E_coul   =     14699.0513 E_long   =    -19525.8630 Press    =       301.3961 
-Volume   =     10749.7449 
-SHAKE stats (type/ave/delta) on step 1380000
-  2 1.09 1.64445e-06
-  4 0.944998 0
-  5 0.999999 1.20416e-05
-  6 109.47 0.000889876
----------------- Step  1380000 ----- CPU =   4554.8411 (sec) ----------------
-TotEng   =     -3360.1285 KinEng   =       663.7787 Temp     =       306.4459 
-PotEng   =     -4023.9072 E_bond   =         0.3058 E_angle  =         3.4502 
-E_dihed  =         0.5401 E_impro  =         0.0000 E_vdwl   =       750.9643 
-E_coul   =     14747.8573 E_long   =    -19527.0251 Press    =      -237.7572 
-Volume   =     10899.9656 
-SHAKE stats (type/ave/delta) on step 1385000
-  2 1.09005 3.27207e-07
-  4 0.945041 0
-  5 1.00004 3.92462e-06
-  6 109.47 0.000415633
----------------- Step  1385000 ----- CPU =   4570.2335 (sec) ----------------
-TotEng   =     -3416.8812 KinEng   =       602.8244 Temp     =       278.3052 
-PotEng   =     -4019.7055 E_bond   =         1.6254 E_angle  =         1.5316 
-E_dihed  =         0.0645 E_impro  =         0.0000 E_vdwl   =       831.3295 
-E_coul   =     14669.5776 E_long   =    -19523.8341 Press    =      1094.1906 
-Volume   =     10962.7219 
-SHAKE stats (type/ave/delta) on step 1390000
-  2 1.08986 5.80596e-07
-  4 0.94488 0
-  5 0.999875 7.85413e-06
-  6 109.47 0.000730982
----------------- Step  1390000 ----- CPU =   4585.6471 (sec) ----------------
-TotEng   =     -3400.9652 KinEng   =       639.4508 Temp     =       295.2145 
-PotEng   =     -4040.4160 E_bond   =         1.2215 E_angle  =         3.1093 
-E_dihed  =         0.3841 E_impro  =         0.0000 E_vdwl   =       762.7342 
-E_coul   =     14717.1042 E_long   =    -19524.9693 Press    =        62.5977 
-Volume   =     10880.8133 
-SHAKE stats (type/ave/delta) on step 1395000
-  2 1.08996 2.7506e-06
-  4 0.944966 0
-  5 0.999965 8.41156e-06
-  6 109.47 0.00094845
----------------- Step  1395000 ----- CPU =   4601.1209 (sec) ----------------
-TotEng   =     -3325.4631 KinEng   =       657.2473 Temp     =       303.4305 
-PotEng   =     -3982.7104 E_bond   =         1.6928 E_angle  =         3.5340 
-E_dihed  =         0.3853 E_impro  =         0.0000 E_vdwl   =       724.0868 
-E_coul   =     14812.2621 E_long   =    -19524.6715 Press    =      -474.9155 
-Volume   =     11013.1475 
-SHAKE stats (type/ave/delta) on step 1400000
-  2 1.09001 5.2214e-06
-  4 0.945012 0
-  5 1.00001 1.04497e-05
-  6 109.47 0.00107383
----------------- Step  1400000 ----- CPU =   4616.7880 (sec) ----------------
-TotEng   =     -3355.3051 KinEng   =       633.0816 Temp     =       292.2740 
-PotEng   =     -3988.3867 E_bond   =         1.2555 E_angle  =         4.3261 
-E_dihed  =         0.3512 E_impro  =         0.0000 E_vdwl   =       726.6919 
-E_coul   =     14803.6033 E_long   =    -19524.6148 Press    =      -612.5750 
-Volume   =     11106.4078 
-SHAKE stats (type/ave/delta) on step 1405000
-  2 1.09008 1.11108e-06
-  4 0.945073 0
-  5 1.00008 4.61028e-06
-  6 109.47 0.00049374
----------------- Step  1405000 ----- CPU =   4633.4717 (sec) ----------------
-TotEng   =     -3422.5056 KinEng   =       643.9113 Temp     =       297.2737 
-PotEng   =     -4066.4170 E_bond   =         0.1601 E_angle  =         3.4045 
-E_dihed  =         0.1044 E_impro  =         0.0000 E_vdwl   =       736.4199 
-E_coul   =     14718.8020 E_long   =    -19525.3079 Press    =      -854.2788 
-Volume   =     10939.7927 
-SHAKE stats (type/ave/delta) on step 1410000
-  2 1.09002 1.23548e-06
-  4 0.945019 0
-  5 1.00002 1.26958e-05
-  6 109.47 0.0010397
----------------- Step  1410000 ----- CPU =   4650.3354 (sec) ----------------
-TotEng   =     -3378.0358 KinEng   =       648.1587 Temp     =       299.2346 
-PotEng   =     -4026.1945 E_bond   =         0.2518 E_angle  =         2.6359 
-E_dihed  =         0.4034 E_impro  =         0.0000 E_vdwl   =       761.3072 
-E_coul   =     14732.4942 E_long   =    -19523.2871 Press    =       -58.7040 
-Volume   =     11074.1753 
-SHAKE stats (type/ave/delta) on step 1415000
-  2 1.09001 1.0039e-07
-  4 0.945012 0
-  5 1.00001 3.46393e-06
-  6 109.47 0.000358513
----------------- Step  1415000 ----- CPU =   4667.3577 (sec) ----------------
-TotEng   =     -3333.4819 KinEng   =       646.8765 Temp     =       298.6427 
-PotEng   =     -3980.3585 E_bond   =         0.5555 E_angle  =         5.2926 
-E_dihed  =         0.2285 E_impro  =         0.0000 E_vdwl   =       715.5711 
-E_coul   =     14822.6289 E_long   =    -19524.6350 Press    =      -538.5154 
-Volume   =     11019.4324 
-SHAKE stats (type/ave/delta) on step 1420000
-  2 1.08997 7.05015e-07
-  4 0.944972 0
-  5 0.999973 6.21325e-06
-  6 109.47 0.000660283
----------------- Step  1420000 ----- CPU =   4684.3430 (sec) ----------------
-TotEng   =     -3358.3918 KinEng   =       659.5778 Temp     =       304.5065 
-PotEng   =     -4017.9696 E_bond   =         0.2407 E_angle  =         2.5964 
-E_dihed  =         1.1375 E_impro  =         0.0000 E_vdwl   =       782.2809 
-E_coul   =     14720.6495 E_long   =    -19524.8746 Press    =       272.4834 
-Volume   =     11037.5752 
-SHAKE stats (type/ave/delta) on step 1425000
-  2 1.08995 6.38143e-07
-  4 0.944958 0
-  5 0.999956 5.00387e-06
-  6 109.47 0.000499962
----------------- Step  1425000 ----- CPU =   4701.5053 (sec) ----------------
-TotEng   =     -3406.0673 KinEng   =       645.6609 Temp     =       298.0815 
-PotEng   =     -4051.7282 E_bond   =         0.5005 E_angle  =         2.9465 
-E_dihed  =         0.4885 E_impro  =         0.0000 E_vdwl   =       729.5201 
-E_coul   =     14743.1067 E_long   =    -19528.2907 Press    =      -766.9328 
-Volume   =     10991.5170 
-SHAKE stats (type/ave/delta) on step 1430000
-  2 1.08987 7.59711e-07
-  4 0.944884 0
-  5 0.999878 4.12993e-06
-  6 109.47 0.000463537
----------------- Step  1430000 ----- CPU =   4718.5920 (sec) ----------------
-TotEng   =     -3351.8676 KinEng   =       638.8127 Temp     =       294.9199 
-PotEng   =     -3990.6803 E_bond   =         0.9694 E_angle  =         3.9983 
-E_dihed  =         0.2716 E_impro  =         0.0000 E_vdwl   =       781.0625 
-E_coul   =     14748.5703 E_long   =    -19525.5524 Press    =       297.6394 
-Volume   =     10970.7291 
-SHAKE stats (type/ave/delta) on step 1435000
-  2 1.0901 1.17232e-06
-  4 0.945089 0
-  5 1.00009 1.34612e-05
-  6 109.47 0.00080659
----------------- Step  1435000 ----- CPU =   4735.5035 (sec) ----------------
-TotEng   =     -3343.9711 KinEng   =       654.7056 Temp     =       302.2571 
-PotEng   =     -3998.6767 E_bond   =         1.0140 E_angle  =         2.6343 
-E_dihed  =         0.1458 E_impro  =         0.0000 E_vdwl   =       749.6446 
-E_coul   =     14770.7628 E_long   =    -19522.8781 Press    =        43.9784 
-Volume   =     10848.3888 
-SHAKE stats (type/ave/delta) on step 1440000
-  2 1.08982 1.6854e-07
-  4 0.94484 0
-  5 0.999832 3.832e-06
-  6 109.47 0.000392185
----------------- Step  1440000 ----- CPU =   4751.9818 (sec) ----------------
-TotEng   =     -3356.4094 KinEng   =       639.3754 Temp     =       295.1796 
-PotEng   =     -3995.7848 E_bond   =         0.1284 E_angle  =         3.5266 
-E_dihed  =         0.5434 E_impro  =         0.0000 E_vdwl   =       732.4788 
-E_coul   =     14791.4299 E_long   =    -19523.8918 Press    =      -153.4761 
-Volume   =     10789.1322 
-SHAKE stats (type/ave/delta) on step 1445000
-  2 1.08994 3.70833e-07
-  4 0.944946 0
-  5 0.999943 7.09523e-06
-  6 109.47 0.000526918
----------------- Step  1445000 ----- CPU =   4768.2774 (sec) ----------------
-TotEng   =     -3367.0791 KinEng   =       648.3472 Temp     =       299.3216 
-PotEng   =     -4015.4263 E_bond   =         0.6333 E_angle  =         3.2564 
-E_dihed  =         1.3244 E_impro  =         0.0000 E_vdwl   =       722.2539 
-E_coul   =     14779.4334 E_long   =    -19522.3278 Press    =      -876.1929 
-Volume   =     11113.4120 
-SHAKE stats (type/ave/delta) on step 1450000
-  2 1.08996 1.60063e-06
-  4 0.944962 0
-  5 0.99996 7.41796e-06
-  6 109.47 0.000838327
----------------- Step  1450000 ----- CPU =   4784.7944 (sec) ----------------
-TotEng   =     -3370.6409 KinEng   =       643.4919 Temp     =       297.0801 
-PotEng   =     -4014.1328 E_bond   =         0.0895 E_angle  =         3.0994 
-E_dihed  =         0.1034 E_impro  =         0.0000 E_vdwl   =       729.4593 
-E_coul   =     14774.6392 E_long   =    -19521.5235 Press    =      -534.9700 
-Volume   =     10963.6543 
-SHAKE stats (type/ave/delta) on step 1455000
-  2 1.09003 6.07673e-07
-  4 0.945022 0
-  5 1.00002 4.25384e-06
-  6 109.47 0.000435197
----------------- Step  1455000 ----- CPU =   4800.9907 (sec) ----------------
-TotEng   =     -3394.6525 KinEng   =       621.7449 Temp     =       287.0402 
-PotEng   =     -4016.3974 E_bond   =         0.0068 E_angle  =         5.1685 
-E_dihed  =         0.5590 E_impro  =         0.0000 E_vdwl   =       732.1989 
-E_coul   =     14768.1469 E_long   =    -19522.4774 Press    =      -478.4633 
-Volume   =     10765.8624 
-SHAKE stats (type/ave/delta) on step 1460000
-  2 1.09007 8.1327e-07
-  4 0.945058 0
-  5 1.00006 7.61415e-06
-  6 109.47 0.000721817
----------------- Step  1460000 ----- CPU =   4817.6745 (sec) ----------------
-TotEng   =     -3322.4101 KinEng   =       649.3925 Temp     =       299.8042 
-PotEng   =     -3971.8026 E_bond   =         1.4254 E_angle  =         3.5418 
-E_dihed  =         2.6750 E_impro  =         0.0000 E_vdwl   =       770.3438 
-E_coul   =     14773.3526 E_long   =    -19523.1412 Press    =       170.8126 
-Volume   =     11005.0495 
-SHAKE stats (type/ave/delta) on step 1465000
-  2 1.08992 2.04409e-06
-  4 0.944927 0
-  5 0.999923 7.86999e-06
-  6 109.47 0.000684125
----------------- Step  1465000 ----- CPU =   4834.2976 (sec) ----------------
-TotEng   =     -3383.6505 KinEng   =       651.3009 Temp     =       300.6853 
-PotEng   =     -4034.9514 E_bond   =         1.1030 E_angle  =         2.6562 
-E_dihed  =         0.5246 E_impro  =         0.0000 E_vdwl   =       779.2603 
-E_coul   =     14707.3314 E_long   =    -19525.8269 Press    =      -401.1807 
-Volume   =     11350.9546 
-SHAKE stats (type/ave/delta) on step 1470000
-  2 1.09004 6.57081e-06
-  4 0.94504 0
-  5 1.00004 1.06818e-05
-  6 109.47 0.00106398
----------------- Step  1470000 ----- CPU =   4851.5868 (sec) ----------------
-TotEng   =     -3409.3201 KinEng   =       641.9119 Temp     =       296.3506 
-PotEng   =     -4051.2320 E_bond   =         0.3859 E_angle  =         3.3893 
-E_dihed  =         1.1550 E_impro  =         0.0000 E_vdwl   =       891.3808 
-E_coul   =     14577.0992 E_long   =    -19524.6421 Press    =      2251.9562 
-Volume   =     10886.4966 
-SHAKE stats (type/ave/delta) on step 1475000
-  2 1.09007 5.28975e-07
-  4 0.94506 0
-  5 1.00006 4.6822e-06
-  6 109.47 0.000421643
----------------- Step  1475000 ----- CPU =   4868.4036 (sec) ----------------
-TotEng   =     -3417.9800 KinEng   =       664.4582 Temp     =       306.7596 
-PotEng   =     -4082.4383 E_bond   =         0.2469 E_angle  =         3.4858 
-E_dihed  =         0.7325 E_impro  =         0.0000 E_vdwl   =       840.8882 
-E_coul   =     14596.3463 E_long   =    -19524.1380 Press    =      1110.7463 
-Volume   =     10917.1388 
-SHAKE stats (type/ave/delta) on step 1480000
-  2 1.0899 1.90139e-06
-  4 0.944909 0
-  5 0.999905 6.85708e-06
-  6 109.47 0.000838556
----------------- Step  1480000 ----- CPU =   4885.7557 (sec) ----------------
-TotEng   =     -3328.3104 KinEng   =       645.4105 Temp     =       297.9658 
-PotEng   =     -3973.7209 E_bond   =         0.2146 E_angle  =         3.2115 
-E_dihed  =         0.5849 E_impro  =         0.0000 E_vdwl   =       742.5106 
-E_coul   =     14804.8241 E_long   =    -19525.0667 Press    =      -328.8295 
-Volume   =     11122.1281 
-SHAKE stats (type/ave/delta) on step 1485000
-  2 1.09003 5.67258e-07
-  4 0.945027 0
-  5 1.00003 4.49688e-06
-  6 109.47 0.000532913
----------------- Step  1485000 ----- CPU =   4902.7240 (sec) ----------------
-TotEng   =     -3358.6464 KinEng   =       629.9149 Temp     =       290.8120 
-PotEng   =     -3988.5613 E_bond   =         1.3622 E_angle  =         2.1331 
-E_dihed  =         0.8202 E_impro  =         0.0000 E_vdwl   =       774.3207 
-E_coul   =     14755.3133 E_long   =    -19522.5108 Press    =       184.2674 
-Volume   =     11081.4422 
-SHAKE stats (type/ave/delta) on step 1490000
-  2 1.08996 2.14808e-07
-  4 0.944967 0
-  5 0.999965 4.85675e-06
-  6 109.47 0.000388127
----------------- Step  1490000 ----- CPU =   4919.4269 (sec) ----------------
-TotEng   =     -3398.9504 KinEng   =       628.7239 Temp     =       290.2622 
-PotEng   =     -4027.6743 E_bond   =         0.2037 E_angle  =         2.8282 
-E_dihed  =         0.5355 E_impro  =         0.0000 E_vdwl   =       809.1112 
-E_coul   =     14684.4880 E_long   =    -19524.8409 Press    =       873.4826 
-Volume   =     10840.9518 
-SHAKE stats (type/ave/delta) on step 1495000
-  2 1.08996 3.77026e-06
-  4 0.944967 0
-  5 0.999965 1.0221e-05
-  6 109.47 0.000772567
----------------- Step  1495000 ----- CPU =   4936.0236 (sec) ----------------
-TotEng   =     -3384.3494 KinEng   =       645.1340 Temp     =       297.8382 
-PotEng   =     -4029.4834 E_bond   =         0.1352 E_angle  =         2.6831 
-E_dihed  =         1.4816 E_impro  =         0.0000 E_vdwl   =       791.6757 
-E_coul   =     14696.6109 E_long   =    -19522.0698 Press    =       854.4324 
-Volume   =     10806.8129 
-SHAKE stats (type/ave/delta) on step 1500000
-  2 1.09001 7.17839e-07
-  4 0.945011 0
-  5 1.00001 5.23802e-06
-  6 109.47 0.000464499
----------------- Step  1500000 ----- CPU =   4952.9072 (sec) ----------------
-TotEng   =     -3354.9389 KinEng   =       653.9768 Temp     =       301.9206 
-PotEng   =     -4008.9157 E_bond   =         0.1131 E_angle  =         2.3140 
-E_dihed  =         0.5214 E_impro  =         0.0000 E_vdwl   =       738.7784 
-E_coul   =     14774.4640 E_long   =    -19525.1066 Press    =      -605.0313 
-Volume   =     10986.4398 
-SHAKE stats (type/ave/delta) on step 1505000
-  2 1.08989 6.13691e-07
-  4 0.944903 0
-  5 0.999898 5.42653e-06
-  6 109.47 0.000486626
----------------- Step  1505000 ----- CPU =   4969.0779 (sec) ----------------
-TotEng   =     -3376.4626 KinEng   =       661.3113 Temp     =       305.3067 
-PotEng   =     -4037.7738 E_bond   =         0.0926 E_angle  =         4.9349 
-E_dihed  =         0.1225 E_impro  =         0.0000 E_vdwl   =       791.9490 
-E_coul   =     14686.9486 E_long   =    -19521.8215 Press    =       415.0097 
-Volume   =     10931.1483 
-SHAKE stats (type/ave/delta) on step 1510000
-  2 1.09005 2.41174e-06
-  4 0.94504 0
-  5 1.00004 6.30675e-06
-  6 109.47 0.000525542
----------------- Step  1510000 ----- CPU =   4984.7267 (sec) ----------------
-TotEng   =     -3320.7255 KinEng   =       684.8487 Temp     =       316.1732 
-PotEng   =     -4005.5743 E_bond   =         1.0861 E_angle  =         1.9223 
-E_dihed  =         0.2186 E_impro  =         0.0000 E_vdwl   =       749.3604 
-E_coul   =     14764.6445 E_long   =    -19522.8061 Press    =       -82.9078 
-Volume   =     11038.7165 
-SHAKE stats (type/ave/delta) on step 1515000
-  2 1.09005 1.38196e-06
-  4 0.945039 0
-  5 1.00004 7.77411e-06
-  6 109.47 0.000540192
----------------- Step  1515000 ----- CPU =   5000.3694 (sec) ----------------
-TotEng   =     -3402.3280 KinEng   =       651.6939 Temp     =       300.8667 
-PotEng   =     -4054.0219 E_bond   =         0.2350 E_angle  =         1.5727 
-E_dihed  =         0.6144 E_impro  =         0.0000 E_vdwl   =       788.5099 
-E_coul   =     14679.8745 E_long   =    -19524.8283 Press    =       124.0795 
-Volume   =     10954.2189 
-SHAKE stats (type/ave/delta) on step 1520000
-  2 1.08997 5.66371e-07
-  4 0.944977 0
-  5 0.999977 4.66791e-06
-  6 109.47 0.000370612
----------------- Step  1520000 ----- CPU =   5015.6747 (sec) ----------------
-TotEng   =     -3401.7087 KinEng   =       645.0606 Temp     =       297.8043 
-PotEng   =     -4046.7693 E_bond   =         0.3374 E_angle  =         2.8250 
-E_dihed  =         1.8324 E_impro  =         0.0000 E_vdwl   =       795.0103 
-E_coul   =     14678.0168 E_long   =    -19524.7912 Press    =       336.6639 
-Volume   =     10869.9169 
-SHAKE stats (type/ave/delta) on step 1525000
-  2 1.09003 1.26308e-06
-  4 0.945024 0
-  5 1.00003 5.18518e-06
-  6 109.47 0.000540009
----------------- Step  1525000 ----- CPU =   5031.3215 (sec) ----------------
-TotEng   =     -3421.8516 KinEng   =       654.2415 Temp     =       302.0428 
-PotEng   =     -4076.0930 E_bond   =         0.0209 E_angle  =         4.0290 
-E_dihed  =         0.4488 E_impro  =         0.0000 E_vdwl   =       755.7335 
-E_coul   =     14688.8657 E_long   =    -19525.1910 Press    =      -495.9556 
-Volume   =     10961.4870 
-SHAKE stats (type/ave/delta) on step 1530000
-  2 1.09007 9.72533e-07
-  4 0.945057 0
-  5 1.00006 4.77516e-06
-  6 109.47 0.000382315
----------------- Step  1530000 ----- CPU =   5047.7513 (sec) ----------------
-TotEng   =     -3376.6633 KinEng   =       629.6397 Temp     =       290.6849 
-PotEng   =     -4006.3030 E_bond   =         0.0515 E_angle  =         5.0323 
-E_dihed  =         0.3560 E_impro  =         0.0000 E_vdwl   =       707.4266 
-E_coul   =     14806.1543 E_long   =    -19525.3237 Press    =     -1186.0165 
-Volume   =     11026.4307 
-SHAKE stats (type/ave/delta) on step 1535000
-  2 1.09002 1.25252e-06
-  4 0.945013 0
-  5 1.00001 7.85404e-06
-  6 109.47 0.00057546
----------------- Step  1535000 ----- CPU =   5064.3180 (sec) ----------------
-TotEng   =     -3351.5775 KinEng   =       644.1015 Temp     =       297.3615 
-PotEng   =     -3995.6790 E_bond   =         1.6708 E_angle  =         4.2816 
-E_dihed  =         0.4525 E_impro  =         0.0000 E_vdwl   =       763.4264 
-E_coul   =     14758.6350 E_long   =    -19524.1454 Press    =       118.9556 
-Volume   =     10936.6528 
-SHAKE stats (type/ave/delta) on step 1540000
-  2 1.09002 4.15956e-06
-  4 0.945018 0
-  5 1.00002 1.40853e-05
-  6 109.47 0.00109654
----------------- Step  1540000 ----- CPU =   5081.7904 (sec) ----------------
-TotEng   =     -3362.9998 KinEng   =       647.7585 Temp     =       299.0498 
-PotEng   =     -4010.7583 E_bond   =         1.3513 E_angle  =         4.8792 
-E_dihed  =         0.1237 E_impro  =         0.0000 E_vdwl   =       734.0644 
-E_coul   =     14774.5022 E_long   =    -19525.6790 Press    =      -702.2453 
-Volume   =     11021.0540 
-SHAKE stats (type/ave/delta) on step 1545000
-  2 1.09006 8.32345e-07
-  4 0.945049 0
-  5 1.00005 9.0999e-06
-  6 109.47 0.000720017
----------------- Step  1545000 ----- CPU =   5098.4993 (sec) ----------------
-TotEng   =     -3358.7932 KinEng   =       642.7904 Temp     =       296.7562 
-PotEng   =     -4001.5836 E_bond   =         0.1292 E_angle  =         3.7927 
-E_dihed  =         1.1797 E_impro  =         0.0000 E_vdwl   =       747.0911 
-E_coul   =     14770.9703 E_long   =    -19524.7466 Press    =      -329.3249 
-Volume   =     11005.0271 
-SHAKE stats (type/ave/delta) on step 1550000
-  2 1.08997 1.46462e-06
-  4 0.944978 0
-  5 0.999977 6.4033e-06
-  6 109.47 0.00048735
----------------- Step  1550000 ----- CPU =   5115.0152 (sec) ----------------
-TotEng   =     -3390.3277 KinEng   =       642.5095 Temp     =       296.6265 
-PotEng   =     -4032.8372 E_bond   =         1.2013 E_angle  =         4.8178 
-E_dihed  =         0.2874 E_impro  =         0.0000 E_vdwl   =       761.1726 
-E_coul   =     14722.8741 E_long   =    -19523.1905 Press    =      -507.4685 
-Volume   =     11036.6356 
-SHAKE stats (type/ave/delta) on step 1555000
-  2 1.09006 1.78344e-06
-  4 0.945055 0
-  5 1.00006 4.25633e-06
-  6 109.47 0.00043191
----------------- Step  1555000 ----- CPU =   5131.4026 (sec) ----------------
-TotEng   =     -3395.4467 KinEng   =       621.3050 Temp     =       286.8371 
-PotEng   =     -4016.7516 E_bond   =         0.9199 E_angle  =         2.6828 
-E_dihed  =         1.2469 E_impro  =         0.0000 E_vdwl   =       742.6933 
-E_coul   =     14759.3219 E_long   =    -19523.6164 Press    =      -971.5174 
-Volume   =     11215.2933 
-SHAKE stats (type/ave/delta) on step 1560000
-  2 1.08994 1.95625e-07
-  4 0.94495 0
-  5 0.999948 3.76449e-06
-  6 109.47 0.000373303
----------------- Step  1560000 ----- CPU =   5148.1971 (sec) ----------------
-TotEng   =     -3327.2408 KinEng   =       657.6504 Temp     =       303.6166 
-PotEng   =     -3984.8913 E_bond   =         0.6571 E_angle  =         3.1630 
-E_dihed  =         0.0604 E_impro  =         0.0000 E_vdwl   =       731.5552 
-E_coul   =     14801.2480 E_long   =    -19521.5750 Press    =      -336.8712 
-Volume   =     10893.1580 
-SHAKE stats (type/ave/delta) on step 1565000
-  2 1.08992 1.02256e-06
-  4 0.944927 0
-  5 0.999924 6.46064e-06
-  6 109.47 0.000469483
----------------- Step  1565000 ----- CPU =   5164.7072 (sec) ----------------
-TotEng   =     -3367.1144 KinEng   =       636.5265 Temp     =       293.8644 
-PotEng   =     -4003.6409 E_bond   =         0.3875 E_angle  =         5.3327 
-E_dihed  =         0.3803 E_impro  =         0.0000 E_vdwl   =       742.9999 
-E_coul   =     14771.3037 E_long   =    -19524.0451 Press    =      -565.0110 
-Volume   =     11027.9969 
-SHAKE stats (type/ave/delta) on step 1570000
-  2 1.09002 1.08166e-06
-  4 0.94502 0
-  5 1.00002 4.38946e-06
-  6 109.47 0.000485266
----------------- Step  1570000 ----- CPU =   5181.3329 (sec) ----------------
-TotEng   =     -3410.5421 KinEng   =       627.3087 Temp     =       289.6088 
-PotEng   =     -4037.8507 E_bond   =         0.1267 E_angle  =         4.8651 
-E_dihed  =         0.1034 E_impro  =         0.0000 E_vdwl   =       779.1905 
-E_coul   =     14702.9025 E_long   =    -19525.0390 Press    =      -139.6470 
-Volume   =     11128.1196 
-SHAKE stats (type/ave/delta) on step 1575000
-  2 1.0899 3.86243e-06
-  4 0.944915 0
-  5 0.999911 1.28388e-05
-  6 109.47 0.00127571
----------------- Step  1575000 ----- CPU =   5197.5813 (sec) ----------------
-TotEng   =     -3356.0114 KinEng   =       657.2858 Temp     =       303.4483 
-PotEng   =     -4013.2972 E_bond   =         0.9993 E_angle  =         7.2813 
-E_dihed  =         0.4740 E_impro  =         0.0000 E_vdwl   =       771.8218 
-E_coul   =     14731.1985 E_long   =    -19525.0722 Press    =        13.1923 
-Volume   =     10984.9691 
-SHAKE stats (type/ave/delta) on step 1580000
-  2 1.09008 5.02859e-06
-  4 0.945067 0
-  5 1.00007 8.28088e-06
-  6 109.47 0.00089793
----------------- Step  1580000 ----- CPU =   5213.9399 (sec) ----------------
-TotEng   =     -3374.9198 KinEng   =       676.7103 Temp     =       312.4160 
-PotEng   =     -4051.6301 E_bond   =         0.4261 E_angle  =         3.0241 
-E_dihed  =         0.1661 E_impro  =         0.0000 E_vdwl   =       786.1752 
-E_coul   =     14682.1335 E_long   =    -19523.5551 Press    =       428.2540 
-Volume   =     10844.2728 
-SHAKE stats (type/ave/delta) on step 1585000
-  2 1.08997 6.91658e-07
-  4 0.944973 0
-  5 0.999972 4.60701e-06
-  6 109.47 0.00042018
----------------- Step  1585000 ----- CPU =   5230.5022 (sec) ----------------
-TotEng   =     -3438.4227 KinEng   =       604.1295 Temp     =       278.9077 
-PotEng   =     -4042.5523 E_bond   =         0.7282 E_angle  =         5.5581 
-E_dihed  =         0.3942 E_impro  =         0.0000 E_vdwl   =       783.2172 
-E_coul   =     14694.3293 E_long   =    -19526.7792 Press    =       189.9635 
-Volume   =     11008.9009 
-SHAKE stats (type/ave/delta) on step 1590000
-  2 1.09 1.26722e-06
-  4 0.944998 0
-  5 1 6.19527e-06
-  6 109.47 0.000535618
----------------- Step  1590000 ----- CPU =   5247.0085 (sec) ----------------
-TotEng   =     -3354.7031 KinEng   =       659.6526 Temp     =       304.5410 
-PotEng   =     -4014.3558 E_bond   =         2.8379 E_angle  =         2.2071 
-E_dihed  =         1.3174 E_impro  =         0.0000 E_vdwl   =       727.2415 
-E_coul   =     14773.8838 E_long   =    -19521.8435 Press    =      -947.4741 
-Volume   =     10922.5718 
-SHAKE stats (type/ave/delta) on step 1595000
-  2 1.08995 3.42026e-06
-  4 0.944959 0
-  5 0.999958 1.1182e-05
-  6 109.47 0.000860275
----------------- Step  1595000 ----- CPU =   5263.4504 (sec) ----------------
-TotEng   =     -3327.2330 KinEng   =       658.7800 Temp     =       304.1381 
-PotEng   =     -3986.0130 E_bond   =         0.7375 E_angle  =         2.6507 
-E_dihed  =         0.8789 E_impro  =         0.0000 E_vdwl   =       823.8210 
-E_coul   =     14708.0463 E_long   =    -19522.1474 Press    =      1457.8609 
-Volume   =     10945.2068 
-SHAKE stats (type/ave/delta) on step 1600000
-  2 1.08991 1.8865e-06
-  4 0.94492 0
-  5 0.999915 6.50887e-06
-  6 109.47 0.00063513
----------------- Step  1600000 ----- CPU =   5280.2739 (sec) ----------------
-TotEng   =     -3362.1059 KinEng   =       673.2056 Temp     =       310.7980 
-PotEng   =     -4035.3115 E_bond   =         0.1115 E_angle  =         3.8411 
-E_dihed  =         0.1050 E_impro  =         0.0000 E_vdwl   =       794.3375 
-E_coul   =     14691.7779 E_long   =    -19525.4844 Press    =       495.0824 
-Volume   =     10923.2005 
-SHAKE stats (type/ave/delta) on step 1605000
-  2 1.09005 5.46794e-07
-  4 0.945043 0
-  5 1.00005 4.90595e-06
-  6 109.47 0.000388475
----------------- Step  1605000 ----- CPU =   5296.2146 (sec) ----------------
-TotEng   =     -3406.6300 KinEng   =       639.0330 Temp     =       295.0215 
-PotEng   =     -4045.6630 E_bond   =         0.1907 E_angle  =         4.5961 
-E_dihed  =         1.0320 E_impro  =         0.0000 E_vdwl   =       741.8368 
-E_coul   =     14733.1465 E_long   =    -19526.4650 Press    =      -529.2644 
-Volume   =     10882.1168 
-SHAKE stats (type/ave/delta) on step 1610000
-  2 1.09005 3.72901e-06
-  4 0.945042 0
-  5 1.00005 1.15808e-05
-  6 109.47 0.000931188
----------------- Step  1610000 ----- CPU =   5312.5971 (sec) ----------------
-TotEng   =     -3405.9099 KinEng   =       616.4286 Temp     =       284.5858 
-PotEng   =     -4022.3385 E_bond   =         0.3821 E_angle  =         4.0264 
-E_dihed  =         1.6349 E_impro  =         0.0000 E_vdwl   =       791.8577 
-E_coul   =     14701.9812 E_long   =    -19522.2209 Press    =       348.2936 
-Volume   =     10892.0781 
-SHAKE stats (type/ave/delta) on step 1615000
-  2 1.09001 1.61704e-06
-  4 0.945007 0
-  5 1.00001 5.62452e-06
-  6 109.47 0.000568752
----------------- Step  1615000 ----- CPU =   5329.3012 (sec) ----------------
-TotEng   =     -3401.2975 KinEng   =       657.9103 Temp     =       303.7366 
-PotEng   =     -4059.2078 E_bond   =         0.0741 E_angle  =         4.5455 
-E_dihed  =         0.3989 E_impro  =         0.0000 E_vdwl   =       794.3534 
-E_coul   =     14666.3894 E_long   =    -19524.9692 Press    =       571.2813 
-Volume   =     10740.1173 
-SHAKE stats (type/ave/delta) on step 1620000
-  2 1.09 3.03691e-06
-  4 0.945002 0
-  5 1 1.26312e-05
-  6 109.47 0.00124639
----------------- Step  1620000 ----- CPU =   5345.6026 (sec) ----------------
-TotEng   =     -3369.7575 KinEng   =       695.7876 Temp     =       321.2234 
-PotEng   =     -4065.5451 E_bond   =         1.7240 E_angle  =         4.7917 
-E_dihed  =         0.2685 E_impro  =         0.0000 E_vdwl   =       752.0584 
-E_coul   =     14700.4363 E_long   =    -19524.8240 Press    =     -1060.8924 
-Volume   =     11093.0289 
-SHAKE stats (type/ave/delta) on step 1625000
-  2 1.08985 4.99466e-06
-  4 0.944869 1.22125e-15
-  5 0.999862 1.45381e-05
-  6 109.47 0.000809203
----------------- Step  1625000 ----- CPU =   5361.8823 (sec) ----------------
-TotEng   =     -3413.6027 KinEng   =       626.7130 Temp     =       289.3338 
-PotEng   =     -4040.3158 E_bond   =         0.2648 E_angle  =         4.7642 
-E_dihed  =         0.3478 E_impro  =         0.0000 E_vdwl   =       744.7488 
-E_coul   =     14734.5030 E_long   =    -19524.9443 Press    =     -1012.4206 
-Volume   =     11181.7867 
-SHAKE stats (type/ave/delta) on step 1630000
-  2 1.08994 1.68281e-06
-  4 0.944945 0
-  5 0.999942 7.1687e-06
-  6 109.47 0.000926689
----------------- Step  1630000 ----- CPU =   5376.9809 (sec) ----------------
-TotEng   =     -3287.0658 KinEng   =       685.0932 Temp     =       316.2861 
-PotEng   =     -3972.1590 E_bond   =         0.1992 E_angle  =         8.9252 
-E_dihed  =         0.7381 E_impro  =         0.0000 E_vdwl   =       802.6962 
-E_coul   =     14736.7765 E_long   =    -19521.4942 Press    =      1482.5276 
-Volume   =     10690.8868 
-SHAKE stats (type/ave/delta) on step 1635000
-  2 1.08998 2.88605e-06
-  4 0.944979 0
-  5 0.999978 4.5159e-06
-  6 109.47 0.000558727
----------------- Step  1635000 ----- CPU =   5391.9530 (sec) ----------------
-TotEng   =     -3322.8791 KinEng   =       671.9104 Temp     =       310.2000 
-PotEng   =     -3994.7894 E_bond   =         0.3908 E_angle  =         4.9589 
-E_dihed  =         0.4384 E_impro  =         0.0000 E_vdwl   =       712.1860 
-E_coul   =     14809.4508 E_long   =    -19522.2143 Press    =      -798.0595 
-Volume   =     10999.6759 
-SHAKE stats (type/ave/delta) on step 1640000
-  2 1.09 5.77212e-07
-  4 0.944996 0
-  5 0.999997 5.22214e-06
-  6 109.47 0.000497304
----------------- Step  1640000 ----- CPU =   5406.6734 (sec) ----------------
-TotEng   =     -3299.2479 KinEng   =       652.7235 Temp     =       301.3420 
-PotEng   =     -3951.9714 E_bond   =         0.7562 E_angle  =         3.7898 
-E_dihed  =         1.2925 E_impro  =         0.0000 E_vdwl   =       763.9819 
-E_coul   =     14803.3547 E_long   =    -19525.1465 Press    =       485.9821 
-Volume   =     10969.8067 
-SHAKE stats (type/ave/delta) on step 1645000
-  2 1.08991 7.17793e-07
-  4 0.944925 0
-  5 0.999922 7.21113e-06
-  6 109.47 0.000772455
----------------- Step  1645000 ----- CPU =   5421.3768 (sec) ----------------
-TotEng   =     -3323.4680 KinEng   =       654.8769 Temp     =       302.3362 
-PotEng   =     -3978.3448 E_bond   =         0.7367 E_angle  =         3.5639 
-E_dihed  =         2.3282 E_impro  =         0.0000 E_vdwl   =       793.6189 
-E_coul   =     14743.5798 E_long   =    -19522.1723 Press    =       792.5543 
-Volume   =     10988.5216 
-SHAKE stats (type/ave/delta) on step 1650000
-  2 1.09009 3.69384e-06
-  4 0.945073 0
-  5 1.00009 1.60627e-05
-  6 109.47 0.00133265
----------------- Step  1650000 ----- CPU =   5436.2514 (sec) ----------------
-TotEng   =     -3416.3779 KinEng   =       629.8822 Temp     =       290.7969 
-PotEng   =     -4046.2601 E_bond   =         0.4683 E_angle  =         5.4620 
-E_dihed  =         0.4284 E_impro  =         0.0000 E_vdwl   =       799.0424 
-E_coul   =     14672.5595 E_long   =    -19524.2208 Press    =       476.2828 
-Volume   =     11001.1424 
-SHAKE stats (type/ave/delta) on step 1655000
-  2 1.09003 2.81705e-07
-  4 0.94503 0
-  5 1.00003 3.97376e-06
-  6 109.47 0.000372311
----------------- Step  1655000 ----- CPU =   5452.6973 (sec) ----------------
-TotEng   =     -3389.5788 KinEng   =       651.5151 Temp     =       300.7841 
-PotEng   =     -4041.0939 E_bond   =         0.0512 E_angle  =         4.4774 
-E_dihed  =         1.9088 E_impro  =         0.0000 E_vdwl   =       735.8188 
-E_coul   =     14741.2035 E_long   =    -19524.5535 Press    =      -887.0044 
-Volume   =     11164.7355 
-SHAKE stats (type/ave/delta) on step 1660000
-  2 1.08999 1.89659e-06
-  4 0.944987 0
-  5 0.999987 5.04935e-06
-  6 109.47 0.000502659
----------------- Step  1660000 ----- CPU =   5469.5618 (sec) ----------------
-TotEng   =     -3351.3195 KinEng   =       647.5234 Temp     =       298.9413 
-PotEng   =     -3998.8429 E_bond   =         0.6466 E_angle  =         3.1254 
-E_dihed  =         0.3944 E_impro  =         0.0000 E_vdwl   =       771.0963 
-E_coul   =     14753.1961 E_long   =    -19527.3015 Press    =       108.0568 
-Volume   =     11175.5936 
-SHAKE stats (type/ave/delta) on step 1665000
-  2 1.09004 6.92594e-07
-  4 0.945032 0
-  5 1.00003 4.61998e-06
-  6 109.47 0.000430491
----------------- Step  1665000 ----- CPU =   5486.0906 (sec) ----------------
-TotEng   =     -3391.0318 KinEng   =       670.3714 Temp     =       309.4895 
-PotEng   =     -4061.4032 E_bond   =         0.1540 E_angle  =         4.0766 
-E_dihed  =         2.1187 E_impro  =         0.0000 E_vdwl   =       786.2917 
-E_coul   =     14671.2437 E_long   =    -19525.2879 Press    =       282.1795 
-Volume   =     10853.4253 
-SHAKE stats (type/ave/delta) on step 1670000
-  2 1.08994 2.264e-06
-  4 0.944948 0
-  5 0.999945 7.9858e-06
-  6 109.47 0.000803941
----------------- Step  1670000 ----- CPU =   5502.6239 (sec) ----------------
-TotEng   =     -3373.4750 KinEng   =       643.8760 Temp     =       297.2574 
-PotEng   =     -4017.3511 E_bond   =         1.6373 E_angle  =         3.6387 
-E_dihed  =         1.5747 E_impro  =         0.0000 E_vdwl   =       718.7472 
-E_coul   =     14779.1276 E_long   =    -19522.0766 Press    =      -760.7455 
-Volume   =     11040.5400 
-SHAKE stats (type/ave/delta) on step 1675000
-  2 1.08992 3.14603e-06
-  4 0.944935 0
-  5 0.999931 7.92925e-06
-  6 109.47 0.000980641
----------------- Step  1675000 ----- CPU =   5519.0159 (sec) ----------------
-TotEng   =     -3351.7084 KinEng   =       662.9804 Temp     =       306.0773 
-PotEng   =     -4014.6887 E_bond   =         0.3881 E_angle  =         6.1973 
-E_dihed  =         0.1200 E_impro  =         0.0000 E_vdwl   =       740.9644 
-E_coul   =     14764.5034 E_long   =    -19526.8620 Press    =      -927.9136 
-Volume   =     11360.0837 
-SHAKE stats (type/ave/delta) on step 1680000
-  2 1.0899 8.03754e-06
-  4 0.944921 0
-  5 0.999909 1.49938e-05
-  6 109.47 0.00150115
----------------- Step  1680000 ----- CPU =   5535.8695 (sec) ----------------
-TotEng   =     -3364.9295 KinEng   =       673.3305 Temp     =       310.8556 
-PotEng   =     -4038.2599 E_bond   =         0.4440 E_angle  =         4.7299 
-E_dihed  =         0.4461 E_impro  =         0.0000 E_vdwl   =       776.9534 
-E_coul   =     14706.5830 E_long   =    -19527.4162 Press    =       494.1517 
-Volume   =     10761.4015 
-SHAKE stats (type/ave/delta) on step 1685000
-  2 1.08996 6.92927e-07
-  4 0.944968 0
-  5 0.999967 5.05891e-06
-  6 109.47 0.000604083
----------------- Step  1685000 ----- CPU =   5552.9975 (sec) ----------------
-TotEng   =     -3370.5690 KinEng   =       640.1148 Temp     =       295.5210 
-PotEng   =     -4010.6838 E_bond   =         0.6224 E_angle  =         3.8300 
-E_dihed  =         1.3953 E_impro  =         0.0000 E_vdwl   =       775.5318 
-E_coul   =     14734.0906 E_long   =    -19526.1540 Press    =       266.0336 
-Volume   =     10970.2124 
-SHAKE stats (type/ave/delta) on step 1690000
-  2 1.08988 9.79175e-08
-  4 0.944898 0
-  5 0.999893 3.8306e-06
-  6 109.47 0.000342142
----------------- Step  1690000 ----- CPU =   5570.2619 (sec) ----------------
-TotEng   =     -3363.0318 KinEng   =       664.5689 Temp     =       306.8107 
-PotEng   =     -4027.6007 E_bond   =         0.0293 E_angle  =         3.5506 
-E_dihed  =         1.4166 E_impro  =         0.0000 E_vdwl   =       746.4471 
-E_coul   =     14745.1332 E_long   =    -19524.1776 Press    =      -324.4214 
-Volume   =     11006.1469 
-SHAKE stats (type/ave/delta) on step 1695000
-  2 1.09005 7.50785e-08
-  4 0.945041 0
-  5 1.00004 3.99856e-06
-  6 109.47 0.000382041
----------------- Step  1695000 ----- CPU =   5586.6946 (sec) ----------------
-TotEng   =     -3429.2771 KinEng   =       622.1167 Temp     =       287.2118 
-PotEng   =     -4051.3938 E_bond   =         0.7280 E_angle  =         4.4142 
-E_dihed  =         1.2654 E_impro  =         0.0000 E_vdwl   =       761.1489 
-E_coul   =     14705.0403 E_long   =    -19523.9906 Press    =      -411.5959 
-Volume   =     10977.5415 
-SHAKE stats (type/ave/delta) on step 1700000
-  2 1.08997 2.49369e-07
-  4 0.944977 0
-  5 0.999977 3.79408e-06
-  6 109.47 0.000383079
----------------- Step  1700000 ----- CPU =   5602.9011 (sec) ----------------
-TotEng   =     -3371.5811 KinEng   =       662.3547 Temp     =       305.7885 
-PotEng   =     -4033.9359 E_bond   =         0.1986 E_angle  =         1.7052 
-E_dihed  =         0.2428 E_impro  =         0.0000 E_vdwl   =       745.5082 
-E_coul   =     14740.9107 E_long   =    -19522.5013 Press    =      -695.1474 
-Volume   =     11084.0472 
-SHAKE stats (type/ave/delta) on step 1705000
-  2 1.09005 4.38484e-06
-  4 0.945046 1.55431e-15
-  5 1.00005 1.06519e-05
-  6 109.47 0.00133653
----------------- Step  1705000 ----- CPU =   5619.6152 (sec) ----------------
-TotEng   =     -3370.3928 KinEng   =       652.8011 Temp     =       301.3778 
-PotEng   =     -4023.1939 E_bond   =         0.3503 E_angle  =         4.3077 
-E_dihed  =         0.7267 E_impro  =         0.0000 E_vdwl   =       788.9702 
-E_coul   =     14705.8491 E_long   =    -19523.3979 Press    =       392.9253 
-Volume   =     10966.9251 
-SHAKE stats (type/ave/delta) on step 1710000
-  2 1.09006 5.85836e-07
-  4 0.945051 0
-  5 1.00005 4.44423e-06
-  6 109.47 0.000396605
----------------- Step  1710000 ----- CPU =   5636.5848 (sec) ----------------
-TotEng   =     -3375.8215 KinEng   =       647.7355 Temp     =       299.0392 
-PotEng   =     -4023.5570 E_bond   =         0.3196 E_angle  =         3.3112 
-E_dihed  =         0.3556 E_impro  =         0.0000 E_vdwl   =       780.5184 
-E_coul   =     14715.8097 E_long   =    -19523.8714 Press    =       126.8364 
-Volume   =     11174.8968 
-SHAKE stats (type/ave/delta) on step 1715000
-  2 1.08994 1.52153e-06
-  4 0.944947 0
-  5 0.999945 7.4658e-06
-  6 109.47 0.000614895
----------------- Step  1715000 ----- CPU =   5654.0540 (sec) ----------------
-TotEng   =     -3372.8558 KinEng   =       627.3177 Temp     =       289.6130 
-PotEng   =     -4000.1736 E_bond   =         0.3705 E_angle  =         3.2543 
-E_dihed  =         1.1962 E_impro  =         0.0000 E_vdwl   =       759.1016 
-E_coul   =     14761.4436 E_long   =    -19525.5397 Press    =      -153.3399 
-Volume   =     11052.4014 
-SHAKE stats (type/ave/delta) on step 1720000
-  2 1.08999 2.08567e-08
-  4 0.944987 0
-  5 0.999987 3.4224e-06
-  6 109.47 0.000362509
----------------- Step  1720000 ----- CPU =   5670.3589 (sec) ----------------
-TotEng   =     -3405.0158 KinEng   =       647.4954 Temp     =       298.9284 
-PotEng   =     -4052.5112 E_bond   =         1.2228 E_angle  =         1.8037 
-E_dihed  =         0.4723 E_impro  =         0.0000 E_vdwl   =       797.5006 
-E_coul   =     14670.7517 E_long   =    -19524.2624 Press    =       380.4806 
-Volume   =     11090.8893 
-SHAKE stats (type/ave/delta) on step 1725000
-  2 1.09007 1.1969e-06
-  4 0.94506 0
-  5 1.00006 5.39593e-06
-  6 109.47 0.000429917
----------------- Step  1725000 ----- CPU =   5686.9346 (sec) ----------------
-TotEng   =     -3394.8166 KinEng   =       608.3815 Temp     =       280.8707 
-PotEng   =     -4003.1981 E_bond   =         0.4693 E_angle  =         3.6172 
-E_dihed  =         2.2945 E_impro  =         0.0000 E_vdwl   =       729.6664 
-E_coul   =     14787.6302 E_long   =    -19526.8757 Press    =      -826.7450 
-Volume   =     11082.2776 
-SHAKE stats (type/ave/delta) on step 1730000
-  2 1.09007 5.55337e-07
-  4 0.945057 0
-  5 1.00006 5.18106e-06
-  6 109.47 0.000438413
----------------- Step  1730000 ----- CPU =   5703.4867 (sec) ----------------
-TotEng   =     -3345.6922 KinEng   =       673.0779 Temp     =       310.7390 
-PotEng   =     -4018.7701 E_bond   =         0.0170 E_angle  =         2.9496 
-E_dihed  =         1.8820 E_impro  =         0.0000 E_vdwl   =       779.9095 
-E_coul   =     14719.4188 E_long   =    -19522.9471 Press    =       265.7635 
-Volume   =     11095.0362 
-SHAKE stats (type/ave/delta) on step 1735000
-  2 1.09002 7.13017e-07
-  4 0.945017 0
-  5 1.00002 4.89565e-06
-  6 109.47 0.000427731
----------------- Step  1735000 ----- CPU =   5719.8825 (sec) ----------------
-TotEng   =     -3412.6192 KinEng   =       642.8459 Temp     =       296.7818 
-PotEng   =     -4055.4651 E_bond   =         0.2898 E_angle  =         1.2609 
-E_dihed  =         0.2632 E_impro  =         0.0000 E_vdwl   =       744.7620 
-E_coul   =     14723.5169 E_long   =    -19525.5579 Press    =      -515.5188 
-Volume   =     10850.0710 
-SHAKE stats (type/ave/delta) on step 1740000
-  2 1.08998 6.74883e-07
-  4 0.944981 0
-  5 0.999981 4.97946e-06
-  6 109.47 0.000417789
----------------- Step  1740000 ----- CPU =   5736.0392 (sec) ----------------
-TotEng   =     -3337.6825 KinEng   =       666.8258 Temp     =       307.8526 
-PotEng   =     -4004.5083 E_bond   =         0.0918 E_angle  =         6.5500 
-E_dihed  =         0.2300 E_impro  =         0.0000 E_vdwl   =       751.2758 
-E_coul   =     14760.8731 E_long   =    -19523.5290 Press    =      -403.4663 
-Volume   =     11129.0868 
-SHAKE stats (type/ave/delta) on step 1745000
-  2 1.08996 2.18468e-06
-  4 0.944962 0
-  5 0.99996 1.08054e-05
-  6 109.47 0.000862749
----------------- Step  1745000 ----- CPU =   5752.2330 (sec) ----------------
-TotEng   =     -3350.5869 KinEng   =       662.1251 Temp     =       305.6825 
-PotEng   =     -4012.7120 E_bond   =         1.4110 E_angle  =         3.3422 
-E_dihed  =         0.3032 E_impro  =         0.0000 E_vdwl   =       738.7426 
-E_coul   =     14768.4610 E_long   =    -19524.9720 Press    =      -342.8109 
-Volume   =     11010.4970 
-SHAKE stats (type/ave/delta) on step 1750000
-  2 1.08998 1.07232e-06
-  4 0.94498 0
-  5 0.99998 5.36437e-06
-  6 109.47 0.000398183
----------------- Step  1750000 ----- CPU =   5768.8341 (sec) ----------------
-TotEng   =     -3390.3861 KinEng   =       636.3913 Temp     =       293.8020 
-PotEng   =     -4026.7775 E_bond   =         0.2764 E_angle  =         6.5601 
-E_dihed  =         1.0847 E_impro  =         0.0000 E_vdwl   =       797.2547 
-E_coul   =     14690.7782 E_long   =    -19522.7315 Press    =        25.7329 
-Volume   =     11221.9288 
-SHAKE stats (type/ave/delta) on step 1755000
-  2 1.08998 3.27564e-06
-  4 0.944985 0
-  5 0.999986 9.89407e-06
-  6 109.47 0.00101617
----------------- Step  1755000 ----- CPU =   5783.9727 (sec) ----------------
-TotEng   =     -3350.7354 KinEng   =       644.7670 Temp     =       297.6688 
-PotEng   =     -3995.5024 E_bond   =         1.3403 E_angle  =         2.9561 
-E_dihed  =         1.1423 E_impro  =         0.0000 E_vdwl   =       737.6364 
-E_coul   =     14785.1052 E_long   =    -19523.6828 Press    =      -530.7997 
-Volume   =     11044.7354 
-SHAKE stats (type/ave/delta) on step 1760000
-  2 1.09 1.03363e-06
-  4 0.945 0
-  5 1 7.95514e-06
-  6 109.47 0.000463175
----------------- Step  1760000 ----- CPU =   5799.5873 (sec) ----------------
-TotEng   =     -3361.1708 KinEng   =       652.3119 Temp     =       301.1520 
-PotEng   =     -4013.4826 E_bond   =         0.0936 E_angle  =         3.2126 
-E_dihed  =         0.2051 E_impro  =         0.0000 E_vdwl   =       761.9970 
-E_coul   =     14743.4253 E_long   =    -19522.4163 Press    =       -67.9460 
-Volume   =     11099.2328 
-SHAKE stats (type/ave/delta) on step 1765000
-  2 1.08986 1.47907e-06
-  4 0.944874 0
-  5 0.999869 8.19804e-06
-  6 109.47 0.000679884
----------------- Step  1765000 ----- CPU =   5815.0504 (sec) ----------------
-TotEng   =     -3322.2848 KinEng   =       646.8125 Temp     =       298.6131 
-PotEng   =     -3969.0972 E_bond   =         2.0168 E_angle  =         2.3042 
-E_dihed  =         1.2619 E_impro  =         0.0000 E_vdwl   =       734.7845 
-E_coul   =     14816.3058 E_long   =    -19525.7704 Press    =      -533.6088 
-Volume   =     11140.1593 
-SHAKE stats (type/ave/delta) on step 1770000
-  2 1.08987 9.44985e-08
-  4 0.944888 0
-  5 0.999883 4.22915e-06
-  6 109.47 0.000357353
----------------- Step  1770000 ----- CPU =   5830.4151 (sec) ----------------
-TotEng   =     -3391.9206 KinEng   =       650.7205 Temp     =       300.4173 
-PotEng   =     -4042.6410 E_bond   =         0.0640 E_angle  =         6.7248 
-E_dihed  =         0.6207 E_impro  =         0.0000 E_vdwl   =       848.2435 
-E_coul   =     14626.9865 E_long   =    -19525.2805 Press    =      1391.1765 
-Volume   =     11022.2376 
-SHAKE stats (type/ave/delta) on step 1775000
-  2 1.09004 1.11338e-06
-  4 0.945037 0
-  5 1.00004 8.09155e-06
-  6 109.47 0.00057272
----------------- Step  1775000 ----- CPU =   5845.6413 (sec) ----------------
-TotEng   =     -3391.9481 KinEng   =       662.7211 Temp     =       305.9576 
-PotEng   =     -4054.6693 E_bond   =         0.0517 E_angle  =         2.0098 
-E_dihed  =         0.1310 E_impro  =         0.0000 E_vdwl   =       767.7612 
-E_coul   =     14699.2673 E_long   =    -19523.8902 Press    =      -286.1033 
-Volume   =     10932.3064 
-SHAKE stats (type/ave/delta) on step 1780000
-  2 1.08996 1.76404e-06
-  4 0.944969 0
-  5 0.999967 8.86661e-06
-  6 109.47 0.000813069
----------------- Step  1780000 ----- CPU =   5861.6296 (sec) ----------------
-TotEng   =     -3353.8085 KinEng   =       672.2135 Temp     =       310.3400 
-PotEng   =     -4026.0220 E_bond   =         1.7552 E_angle  =         4.0439 
-E_dihed  =         0.2888 E_impro  =         0.0000 E_vdwl   =       767.4561 
-E_coul   =     14726.6372 E_long   =    -19526.2032 Press    =       357.3123 
-Volume   =     10745.0369 
-SHAKE stats (type/ave/delta) on step 1785000
-  2 1.09 1.77955e-06
-  4 0.945001 0
-  5 1 4.03012e-06
-  6 109.47 0.000419718
----------------- Step  1785000 ----- CPU =   5878.7633 (sec) ----------------
-TotEng   =     -3427.9466 KinEng   =       634.9482 Temp     =       293.1357 
-PotEng   =     -4062.8948 E_bond   =         0.5062 E_angle  =         3.0034 
-E_dihed  =         0.3607 E_impro  =         0.0000 E_vdwl   =       749.0209 
-E_coul   =     14706.9024 E_long   =    -19522.6883 Press    =      -216.4782 
-Volume   =     10722.0020 
-SHAKE stats (type/ave/delta) on step 1790000
-  2 1.09 5.23253e-07
-  4 0.945002 0
-  5 1 6.66024e-06
-  6 109.47 0.000541931
----------------- Step  1790000 ----- CPU =   5895.4977 (sec) ----------------
-TotEng   =     -3296.9045 KinEng   =       662.5618 Temp     =       305.8841 
-PotEng   =     -3959.4664 E_bond   =         0.9028 E_angle  =         5.4997 
-E_dihed  =         0.1928 E_impro  =         0.0000 E_vdwl   =       744.4075 
-E_coul   =     14814.8934 E_long   =    -19525.3626 Press    =       206.7666 
-Volume   =     10889.9420 
-SHAKE stats (type/ave/delta) on step 1795000
-  2 1.08992 2.60726e-07
-  4 0.944928 0
-  5 0.999925 4.2492e-06
-  6 109.47 0.00042438
----------------- Step  1795000 ----- CPU =   5912.0371 (sec) ----------------
-TotEng   =     -3437.2154 KinEng   =       642.6175 Temp     =       296.6764 
-PotEng   =     -4079.8329 E_bond   =         0.5703 E_angle  =         6.1665 
-E_dihed  =         0.9434 E_impro  =         0.0000 E_vdwl   =       772.5973 
-E_coul   =     14664.8187 E_long   =    -19524.9291 Press    =      -279.1644 
-Volume   =     10988.7096 
-SHAKE stats (type/ave/delta) on step 1800000
-  2 1.08988 3.96892e-07
-  4 0.944899 0
-  5 0.999894 4.45078e-06
-  6 109.47 0.000401013
----------------- Step  1800000 ----- CPU =   5928.4269 (sec) ----------------
-TotEng   =     -3382.5221 KinEng   =       641.9538 Temp     =       296.3700 
-PotEng   =     -4024.4759 E_bond   =         0.0497 E_angle  =         3.3028 
-E_dihed  =         0.8016 E_impro  =         0.0000 E_vdwl   =       723.9051 
-E_coul   =     14773.3237 E_long   =    -19525.8588 Press    =      -804.5946 
-Volume   =     10884.8555 
-SHAKE stats (type/ave/delta) on step 1805000
-  2 1.09 1.25621e-06
-  4 0.945004 0
-  5 1 6.91303e-06
-  6 109.47 0.000634028
----------------- Step  1805000 ----- CPU =   5945.1219 (sec) ----------------
-TotEng   =     -3440.0929 KinEng   =       644.9710 Temp     =       297.7630 
-PotEng   =     -4085.0640 E_bond   =         0.4039 E_angle  =         5.6768 
-E_dihed  =         0.5237 E_impro  =         0.0000 E_vdwl   =       780.4756 
-E_coul   =     14654.1244 E_long   =    -19526.2684 Press    =        57.1757 
-Volume   =     10655.1499 
-SHAKE stats (type/ave/delta) on step 1810000
-  2 1.09006 2.62736e-07
-  4 0.945049 0
-  5 1.00005 1.00204e-05
-  6 109.47 0.000612857
----------------- Step  1810000 ----- CPU =   5962.0497 (sec) ----------------
-TotEng   =     -3357.2270 KinEng   =       666.8267 Temp     =       307.8530 
-PotEng   =     -4024.0537 E_bond   =         0.4957 E_angle  =         4.1156 
-E_dihed  =         1.5549 E_impro  =         0.0000 E_vdwl   =       809.7098 
-E_coul   =     14682.6958 E_long   =    -19522.6255 Press    =       961.1304 
-Volume   =     10976.1039 
-SHAKE stats (type/ave/delta) on step 1815000
-  2 1.08999 1.27949e-06
-  4 0.944991 0
-  5 0.999991 6.11899e-06
-  6 109.47 0.000686756
----------------- Step  1815000 ----- CPU =   5978.7587 (sec) ----------------
-TotEng   =     -3355.8299 KinEng   =       642.7231 Temp     =       296.7251 
-PotEng   =     -3998.5529 E_bond   =         0.1929 E_angle  =         1.5867 
-E_dihed  =         0.5866 E_impro  =         0.0000 E_vdwl   =       771.3191 
-E_coul   =     14753.7725 E_long   =    -19526.0108 Press    =       355.7560 
-Volume   =     10943.6381 
-SHAKE stats (type/ave/delta) on step 1820000
-  2 1.08995 3.48646e-07
-  4 0.944957 0
-  5 0.999955 3.85546e-06
-  6 109.47 0.000480553
----------------- Step  1820000 ----- CPU =   5995.5887 (sec) ----------------
-TotEng   =     -3407.2026 KinEng   =       627.8052 Temp     =       289.8380 
-PotEng   =     -4035.0079 E_bond   =         0.1826 E_angle  =         1.4234 
-E_dihed  =         0.6118 E_impro  =         0.0000 E_vdwl   =       782.7375 
-E_coul   =     14702.4277 E_long   =    -19522.3908 Press    =        93.3131 
-Volume   =     11102.7925 
-SHAKE stats (type/ave/delta) on step 1825000
-  2 1.09006 1.31446e-06
-  4 0.945055 0
-  5 1.00006 6.05804e-06
-  6 109.47 0.000682693
----------------- Step  1825000 ----- CPU =   6012.2641 (sec) ----------------
-TotEng   =     -3316.8310 KinEng   =       681.2770 Temp     =       314.5243 
-PotEng   =     -3998.1080 E_bond   =         0.0817 E_angle  =         4.4661 
-E_dihed  =         1.4199 E_impro  =         0.0000 E_vdwl   =       792.8429 
-E_coul   =     14729.4956 E_long   =    -19526.4142 Press    =       708.0156 
-Volume   =     11023.6635 
-SHAKE stats (type/ave/delta) on step 1830000
-  2 1.08983 2.21011e-07
-  4 0.944854 0
-  5 0.999847 4.77762e-06
-  6 109.47 0.000369298
----------------- Step  1830000 ----- CPU =   6028.0816 (sec) ----------------
-TotEng   =     -3387.3483 KinEng   =       671.6176 Temp     =       310.0648 
-PotEng   =     -4058.9659 E_bond   =         0.0260 E_angle  =         2.9066 
-E_dihed  =         0.3265 E_impro  =         0.0000 E_vdwl   =       772.4851 
-E_coul   =     14689.5084 E_long   =    -19524.2185 Press    =      -124.5118 
-Volume   =     11017.5185 
-SHAKE stats (type/ave/delta) on step 1835000
-  2 1.09001 2.43208e-06
-  4 0.945008 0
-  5 1.00001 1.15208e-05
-  6 109.47 0.000821637
----------------- Step  1835000 ----- CPU =   6044.0064 (sec) ----------------
-TotEng   =     -3371.1897 KinEng   =       601.2251 Temp     =       277.5668 
-PotEng   =     -3972.4148 E_bond   =         0.6886 E_angle  =         4.4146 
-E_dihed  =         0.1849 E_impro  =         0.0000 E_vdwl   =       766.6867 
-E_coul   =     14779.1092 E_long   =    -19523.4989 Press    =        60.1133 
-Volume   =     11203.8240 
-SHAKE stats (type/ave/delta) on step 1840000
-  2 1.08995 4.30937e-07
-  4 0.944953 0
-  5 0.999951 3.72893e-06
-  6 109.47 0.000406812
----------------- Step  1840000 ----- CPU =   6060.0690 (sec) ----------------
-TotEng   =     -3400.9405 KinEng   =       629.5799 Temp     =       290.6574 
-PotEng   =     -4030.5205 E_bond   =         0.5308 E_angle  =         4.9501 
-E_dihed  =         0.3342 E_impro  =         0.0000 E_vdwl   =       745.9669 
-E_coul   =     14743.5919 E_long   =    -19525.8944 Press    =      -611.6637 
-Volume   =     10905.7448 
-SHAKE stats (type/ave/delta) on step 1845000
-  2 1.09004 6.33884e-07
-  4 0.945034 0
-  5 1.00004 5.3521e-06
-  6 109.47 0.000372944
----------------- Step  1845000 ----- CPU =   6076.1456 (sec) ----------------
-TotEng   =     -3313.9627 KinEng   =       701.3792 Temp     =       323.8049 
-PotEng   =     -4015.3419 E_bond   =         0.2659 E_angle  =         3.8315 
-E_dihed  =         0.3288 E_impro  =         0.0000 E_vdwl   =       753.1843 
-E_coul   =     14751.5112 E_long   =    -19524.4637 Press    =      -280.7105 
-Volume   =     11102.0644 
-SHAKE stats (type/ave/delta) on step 1850000
-  2 1.08995 2.08639e-06
-  4 0.94496 0
-  5 0.999958 6.7634e-06
-  6 109.47 0.000584975
----------------- Step  1850000 ----- CPU =   6093.1982 (sec) ----------------
-TotEng   =     -3443.1935 KinEng   =       640.6652 Temp     =       295.7751 
-PotEng   =     -4083.8587 E_bond   =         0.1460 E_angle  =         4.9423 
-E_dihed  =         0.1252 E_impro  =         0.0000 E_vdwl   =       863.2717 
-E_coul   =     14571.4937 E_long   =    -19523.8376 Press    =      1818.1660 
-Volume   =     10664.1515 
-SHAKE stats (type/ave/delta) on step 1855000
-  2 1.08996 5.21857e-06
-  4 0.944962 0
-  5 0.999962 7.40758e-06
-  6 109.47 0.000791414
----------------- Step  1855000 ----- CPU =   6109.7891 (sec) ----------------
-TotEng   =     -3333.5594 KinEng   =       665.5820 Temp     =       307.2784 
-PotEng   =     -3999.1414 E_bond   =         0.1589 E_angle  =         5.0663 
-E_dihed  =         1.0634 E_impro  =         0.0000 E_vdwl   =       766.5488 
-E_coul   =     14751.6243 E_long   =    -19523.6032 Press    =       543.8877 
-Volume   =     10844.5210 
-SHAKE stats (type/ave/delta) on step 1860000
-  2 1.0901 2.34219e-07
-  4 0.94509 0
-  5 1.0001 3.52569e-06
-  6 109.47 0.000371641
----------------- Step  1860000 ----- CPU =   6126.6294 (sec) ----------------
-TotEng   =     -3423.7371 KinEng   =       598.5885 Temp     =       276.3496 
-PotEng   =     -4022.3256 E_bond   =         0.1256 E_angle  =         4.3360 
-E_dihed  =         2.0332 E_impro  =         0.0000 E_vdwl   =       771.4429 
-E_coul   =     14724.4755 E_long   =    -19524.7388 Press    =      -133.1484 
-Volume   =     10986.1580 
-SHAKE stats (type/ave/delta) on step 1865000
-  2 1.08999 7.17351e-07
-  4 0.944991 0
-  5 0.999992 4.01057e-06
-  6 109.47 0.000355689
----------------- Step  1865000 ----- CPU =   6143.3333 (sec) ----------------
-TotEng   =     -3409.8530 KinEng   =       633.1560 Temp     =       292.3083 
-PotEng   =     -4043.0090 E_bond   =         1.5722 E_angle  =         6.3357 
-E_dihed  =         0.3088 E_impro  =         0.0000 E_vdwl   =       766.7397 
-E_coul   =     14708.8878 E_long   =    -19526.8533 Press    =      -189.6232 
-Volume   =     10941.8669 
-SHAKE stats (type/ave/delta) on step 1870000
-  2 1.09011 2.1422e-06
-  4 0.945091 0
-  5 1.0001 1.07853e-05
-  6 109.47 0.000947323
----------------- Step  1870000 ----- CPU =   6159.9869 (sec) ----------------
-TotEng   =     -3338.8077 KinEng   =       660.1467 Temp     =       304.7691 
-PotEng   =     -3998.9544 E_bond   =         0.0101 E_angle  =         5.9682 
-E_dihed  =         0.3826 E_impro  =         0.0000 E_vdwl   =       746.0042 
-E_coul   =     14773.3715 E_long   =    -19524.6911 Press    =      -339.4029 
-Volume   =     11058.2497 
-SHAKE stats (type/ave/delta) on step 1875000
-  2 1.08991 1.73846e-06
-  4 0.944921 0
-  5 0.999917 7.25156e-06
-  6 109.47 0.000606838
----------------- Step  1875000 ----- CPU =   6176.6931 (sec) ----------------
-TotEng   =     -3363.8926 KinEng   =       627.3932 Temp     =       289.6478 
-PotEng   =     -3991.2859 E_bond   =         0.3187 E_angle  =         4.0901 
-E_dihed  =         0.8128 E_impro  =         0.0000 E_vdwl   =       712.7466 
-E_coul   =     14812.5780 E_long   =    -19521.8320 Press    =      -920.2817 
-Volume   =     10902.6465 
-SHAKE stats (type/ave/delta) on step 1880000
-  2 1.09013 8.91476e-07
-  4 0.945116 0
-  5 1.00012 6.1262e-06
-  6 109.47 0.000540984
----------------- Step  1880000 ----- CPU =   6192.3280 (sec) ----------------
-TotEng   =     -3447.1133 KinEng   =       660.8847 Temp     =       305.1098 
-PotEng   =     -4107.9979 E_bond   =         0.4920 E_angle  =         3.6380 
-E_dihed  =         0.0908 E_impro  =         0.0000 E_vdwl   =       729.9586 
-E_coul   =     14684.1683 E_long   =    -19526.3457 Press    =     -1401.4422 
-Volume   =     11050.7205 
-SHAKE stats (type/ave/delta) on step 1885000
-  2 1.08987 1.53422e-06
-  4 0.944887 0
-  5 0.999881 6.36775e-06
-  6 109.47 0.000791479
----------------- Step  1885000 ----- CPU =   6207.6521 (sec) ----------------
-TotEng   =     -3425.1034 KinEng   =       628.8119 Temp     =       290.3028 
-PotEng   =     -4053.9153 E_bond   =         0.4661 E_angle  =         5.8976 
-E_dihed  =         0.6727 E_impro  =         0.0000 E_vdwl   =       785.4246 
-E_coul   =     14678.2167 E_long   =    -19524.5930 Press    =       130.0236 
-Volume   =     11051.9448 
-SHAKE stats (type/ave/delta) on step 1890000
-  2 1.08994 4.18573e-07
-  4 0.944951 0
-  5 0.999949 3.78189e-06
-  6 109.47 0.00033696
----------------- Step  1890000 ----- CPU =   6223.0229 (sec) ----------------
-TotEng   =     -3354.8888 KinEng   =       657.8298 Temp     =       303.6994 
-PotEng   =     -4012.7186 E_bond   =         1.1869 E_angle  =         2.6639 
-E_dihed  =         2.4589 E_impro  =         0.0000 E_vdwl   =       748.3857 
-E_coul   =     14753.6588 E_long   =    -19521.0728 Press    =      -528.9380 
-Volume   =     11061.1946 
-SHAKE stats (type/ave/delta) on step 1895000
-  2 1.08987 1.4922e-06
-  4 0.944891 0
-  5 0.999882 1.28451e-05
-  6 109.47 0.00146332
----------------- Step  1895000 ----- CPU =   6238.5328 (sec) ----------------
-TotEng   =     -3359.8173 KinEng   =       652.5532 Temp     =       301.2634 
-PotEng   =     -4012.3705 E_bond   =         0.0998 E_angle  =         5.2705 
-E_dihed  =         0.8021 E_impro  =         0.0000 E_vdwl   =       769.1722 
-E_coul   =     14737.4122 E_long   =    -19525.1272 Press    =       454.5993 
-Volume   =     10806.0507 
-SHAKE stats (type/ave/delta) on step 1900000
-  2 1.09008 8.6834e-07
-  4 0.945074 0
-  5 1.00008 4.53855e-06
-  6 109.47 0.000489074
----------------- Step  1900000 ----- CPU =   6253.7941 (sec) ----------------
-TotEng   =     -3357.1116 KinEng   =       640.1726 Temp     =       295.5477 
-PotEng   =     -3997.2842 E_bond   =         0.7912 E_angle  =         5.5136 
-E_dihed  =         1.6129 E_impro  =         0.0000 E_vdwl   =       743.2091 
-E_coul   =     14774.2213 E_long   =    -19522.6323 Press    =      -332.5044 
-Volume   =     10875.7379 
-SHAKE stats (type/ave/delta) on step 1905000
-  2 1.08994 7.93389e-06
-  4 0.944947 0
-  5 0.999946 1.37639e-05
-  6 109.47 0.00166694
----------------- Step  1905000 ----- CPU =   6270.3319 (sec) ----------------
-TotEng   =     -3420.8370 KinEng   =       654.7179 Temp     =       302.2628 
-PotEng   =     -4075.5549 E_bond   =         0.3458 E_angle  =         2.5370 
-E_dihed  =         0.9840 E_impro  =         0.0000 E_vdwl   =       835.4692 
-E_coul   =     14610.1239 E_long   =    -19525.0149 Press    =       934.2921 
-Volume   =     11015.3529 
-SHAKE stats (type/ave/delta) on step 1910000
-  2 1.09007 1.43417e-06
-  4 0.945058 0
-  5 1.00006 5.81662e-06
-  6 109.47 0.000523489
----------------- Step  1910000 ----- CPU =   6286.8705 (sec) ----------------
-TotEng   =     -3303.4410 KinEng   =       688.2718 Temp     =       317.7536 
-PotEng   =     -3991.7128 E_bond   =         0.3203 E_angle  =         2.6524 
-E_dihed  =         0.2784 E_impro  =         0.0000 E_vdwl   =       747.2153 
-E_coul   =     14775.7695 E_long   =    -19517.9488 Press    =        -3.2872 
-Volume   =     11123.0896 
-SHAKE stats (type/ave/delta) on step 1915000
-  2 1.08996 5.58722e-07
-  4 0.944966 0
-  5 0.999965 5.29433e-06
-  6 109.47 0.000452085
----------------- Step  1915000 ----- CPU =   6303.5494 (sec) ----------------
-TotEng   =     -3330.1234 KinEng   =       684.0116 Temp     =       315.7868 
-PotEng   =     -4014.1351 E_bond   =         0.4409 E_angle  =         5.3956 
-E_dihed  =         1.8132 E_impro  =         0.0000 E_vdwl   =       745.3092 
-E_coul   =     14756.4542 E_long   =    -19523.5481 Press    =      -243.3715 
-Volume   =     10881.7413 
-SHAKE stats (type/ave/delta) on step 1920000
-  2 1.09005 7.57366e-07
-  4 0.945043 0
-  5 1.00005 9.5711e-06
-  6 109.47 0.000767171
----------------- Step  1920000 ----- CPU =   6320.0783 (sec) ----------------
-TotEng   =     -3360.5955 KinEng   =       662.8457 Temp     =       306.0151 
-PotEng   =     -4023.4412 E_bond   =         0.6235 E_angle  =         5.3224 
-E_dihed  =         1.6692 E_impro  =         0.0000 E_vdwl   =       737.5256 
-E_coul   =     14756.6211 E_long   =    -19525.2029 Press    =      -624.8939 
-Volume   =     10949.2929 
-SHAKE stats (type/ave/delta) on step 1925000
-  2 1.09002 1.52038e-06
-  4 0.945016 0
-  5 1.00002 9.05359e-06
-  6 109.47 0.000651483
----------------- Step  1925000 ----- CPU =   6336.5580 (sec) ----------------
-TotEng   =     -3419.0009 KinEng   =       644.3932 Temp     =       297.4962 
-PotEng   =     -4063.3941 E_bond   =         0.2406 E_angle  =         2.8999 
-E_dihed  =         0.3316 E_impro  =         0.0000 E_vdwl   =       820.3140 
-E_coul   =     14637.5009 E_long   =    -19524.6810 Press    =       930.9891 
-Volume   =     10745.6445 
-SHAKE stats (type/ave/delta) on step 1930000
-  2 1.08984 1.23337e-06
-  4 0.94486 0
-  5 0.999854 6.77562e-06
-  6 109.47 0.000814399
----------------- Step  1930000 ----- CPU =   6353.0350 (sec) ----------------
-TotEng   =     -3306.0531 KinEng   =       662.9614 Temp     =       306.0686 
-PotEng   =     -3969.0146 E_bond   =         0.0882 E_angle  =         2.6277 
-E_dihed  =         1.3968 E_impro  =         0.0000 E_vdwl   =       738.2669 
-E_coul   =     14805.6638 E_long   =    -19517.0579 Press    =      -556.2180 
-Volume   =     11168.1048 
-SHAKE stats (type/ave/delta) on step 1935000
-  2 1.08995 1.25021e-06
-  4 0.944961 0
-  5 0.999959 4.77259e-06
-  6 109.47 0.000463309
----------------- Step  1935000 ----- CPU =   6369.5929 (sec) ----------------
-TotEng   =     -3359.3333 KinEng   =       677.6577 Temp     =       312.8534 
-PotEng   =     -4036.9910 E_bond   =         0.5499 E_angle  =         3.8035 
-E_dihed  =         0.1598 E_impro  =         0.0000 E_vdwl   =       743.7638 
-E_coul   =     14739.8073 E_long   =    -19525.0753 Press    =      -526.5196 
-Volume   =     10912.9067 
-SHAKE stats (type/ave/delta) on step 1940000
-  2 1.08985 4.22351e-06
-  4 0.944872 0
-  5 0.999865 7.52015e-06
-  6 109.47 0.000945212
----------------- Step  1940000 ----- CPU =   6386.1423 (sec) ----------------
-TotEng   =     -3341.3498 KinEng   =       670.8356 Temp     =       309.7038 
-PotEng   =     -4012.1854 E_bond   =         0.8531 E_angle  =         3.3040 
-E_dihed  =         1.7317 E_impro  =         0.0000 E_vdwl   =       717.0413 
-E_coul   =     14787.9274 E_long   =    -19523.0429 Press    =      -734.5720 
-Volume   =     10912.6794 
-SHAKE stats (type/ave/delta) on step 1945000
-  2 1.0899 6.53382e-06
-  4 0.944912 0
-  5 0.999909 7.04324e-06
-  6 109.47 0.000917013
----------------- Step  1945000 ----- CPU =   6402.7808 (sec) ----------------
-TotEng   =     -3367.6221 KinEng   =       650.3142 Temp     =       300.2297 
-PotEng   =     -4017.9363 E_bond   =         0.3612 E_angle  =         3.8993 
-E_dihed  =         0.5231 E_impro  =         0.0000 E_vdwl   =       715.9598 
-E_coul   =     14785.3566 E_long   =    -19524.0363 Press    =      -937.4125 
-Volume   =     11005.3980 
-SHAKE stats (type/ave/delta) on step 1950000
-  2 1.09007 2.43421e-06
-  4 0.945061 0
-  5 1.00007 7.30946e-06
-  6 109.47 0.000511481
----------------- Step  1950000 ----- CPU =   6419.7666 (sec) ----------------
-TotEng   =     -3438.1682 KinEng   =       656.1253 Temp     =       302.9125 
-PotEng   =     -4094.2935 E_bond   =         2.0120 E_angle  =         5.2856 
-E_dihed  =         0.6657 E_impro  =         0.0000 E_vdwl   =       824.6918 
-E_coul   =     14596.6795 E_long   =    -19523.6281 Press    =       747.0662 
-Volume   =     10830.1226 
-SHAKE stats (type/ave/delta) on step 1955000
-  2 1.08993 2.49985e-06
-  4 0.94494 0
-  5 0.999937 8.1225e-06
-  6 109.47 0.000683562
----------------- Step  1955000 ----- CPU =   6436.7159 (sec) ----------------
-TotEng   =     -3384.9518 KinEng   =       644.5851 Temp     =       297.5848 
-PotEng   =     -4029.5369 E_bond   =         0.8168 E_angle  =         3.7353 
-E_dihed  =         0.3439 E_impro  =         0.0000 E_vdwl   =       782.7538 
-E_coul   =     14706.7438 E_long   =    -19523.9306 Press    =       235.5355 
-Volume   =     10883.6712 
-SHAKE stats (type/ave/delta) on step 1960000
-  2 1.08996 1.34713e-06
-  4 0.944967 0
-  5 0.999966 4.42869e-06
-  6 109.47 0.000479549
----------------- Step  1960000 ----- CPU =   6453.7444 (sec) ----------------
-TotEng   =     -3374.2374 KinEng   =       651.1400 Temp     =       300.6110 
-PotEng   =     -4025.3774 E_bond   =         0.0602 E_angle  =         5.0944 
-E_dihed  =         2.3793 E_impro  =         0.0000 E_vdwl   =       706.1593 
-E_coul   =     14785.5441 E_long   =    -19524.6147 Press    =     -1182.9346 
-Volume   =     10927.3211 
-SHAKE stats (type/ave/delta) on step 1965000
-  2 1.09009 3.25996e-06
-  4 0.945074 0
-  5 1.00008 8.41086e-06
-  6 109.47 0.000686085
----------------- Step  1965000 ----- CPU =   6470.7318 (sec) ----------------
-TotEng   =     -3301.3922 KinEng   =       676.0821 Temp     =       312.1260 
-PotEng   =     -3977.4744 E_bond   =         0.9801 E_angle  =         6.4661 
-E_dihed  =         0.1679 E_impro  =         0.0000 E_vdwl   =       730.3464 
-E_coul   =     14806.3991 E_long   =    -19521.8340 Press    =      -738.4890 
-Volume   =     11317.5022 
-SHAKE stats (type/ave/delta) on step 1970000
-  2 1.08999 3.91427e-06
-  4 0.944994 0
-  5 0.999993 6.13804e-06
-  6 109.47 0.000641018
----------------- Step  1970000 ----- CPU =   6487.6561 (sec) ----------------
-TotEng   =     -3307.7763 KinEng   =       702.4036 Temp     =       324.2778 
-PotEng   =     -4010.1799 E_bond   =         1.5646 E_angle  =         6.5732 
-E_dihed  =         1.2136 E_impro  =         0.0000 E_vdwl   =       800.1557 
-E_coul   =     14704.2663 E_long   =    -19523.9532 Press    =       591.6879 
-Volume   =     10922.9932 
-SHAKE stats (type/ave/delta) on step 1975000
-  2 1.09011 2.61579e-06
-  4 0.945093 0
-  5 1.0001 7.62852e-06
-  6 109.47 0.000492142
----------------- Step  1975000 ----- CPU =   6505.0018 (sec) ----------------
-TotEng   =     -3341.3799 KinEng   =       673.9752 Temp     =       311.1533 
-PotEng   =     -4015.3550 E_bond   =         0.6998 E_angle  =         5.6486 
-E_dihed  =         1.4543 E_impro  =         0.0000 E_vdwl   =       786.0753 
-E_coul   =     14715.0680 E_long   =    -19524.3011 Press    =       358.4717 
-Volume   =     10994.3612 
-SHAKE stats (type/ave/delta) on step 1980000
-  2 1.08996 6.03451e-06
-  4 0.94496 0
-  5 0.99996 1.18926e-05
-  6 109.47 0.00117878
----------------- Step  1980000 ----- CPU =   6521.7988 (sec) ----------------
-TotEng   =     -3304.6910 KinEng   =       685.4458 Temp     =       316.4489 
-PotEng   =     -3990.1368 E_bond   =         0.9090 E_angle  =         3.6051 
-E_dihed  =         1.2514 E_impro  =         0.0000 E_vdwl   =       722.5980 
-E_coul   =     14808.0334 E_long   =    -19526.5336 Press    =      -571.1229 
-Volume   =     10889.3233 
-SHAKE stats (type/ave/delta) on step 1985000
-  2 1.09006 1.57593e-07
-  4 0.945052 0
-  5 1.00006 3.34281e-06
-  6 109.47 0.000384297
----------------- Step  1985000 ----- CPU =   6538.8587 (sec) ----------------
-TotEng   =     -3367.0002 KinEng   =       622.0045 Temp     =       287.1600 
-PotEng   =     -3989.0046 E_bond   =         0.6067 E_angle  =         3.9976 
-E_dihed  =         1.4161 E_impro  =         0.0000 E_vdwl   =       814.2646 
-E_coul   =     14715.9879 E_long   =    -19525.2775 Press    =      1217.2759 
-Volume   =     10877.8076 
-SHAKE stats (type/ave/delta) on step 1990000
-  2 1.08998 1.35055e-06
-  4 0.944985 0
-  5 0.999985 3.87766e-06
-  6 109.47 0.000391376
----------------- Step  1990000 ----- CPU =   6555.8085 (sec) ----------------
-TotEng   =     -3422.5311 KinEng   =       653.6193 Temp     =       301.7556 
-PotEng   =     -4076.1504 E_bond   =         0.7696 E_angle  =         3.8141 
-E_dihed  =         0.1837 E_impro  =         0.0000 E_vdwl   =       723.9754 
-E_coul   =     14720.6697 E_long   =    -19525.5629 Press    =     -1272.8100 
-Volume   =     11134.3005 
-SHAKE stats (type/ave/delta) on step 1995000
-  2 1.09012 9.98063e-07
-  4 0.945107 0
-  5 1.00011 5.93786e-06
-  6 109.47 0.00059238
----------------- Step  1995000 ----- CPU =   6572.7376 (sec) ----------------
-TotEng   =     -3405.3607 KinEng   =       648.5664 Temp     =       299.4228 
-PotEng   =     -4053.9271 E_bond   =         0.7261 E_angle  =         1.9569 
-E_dihed  =         0.1006 E_impro  =         0.0000 E_vdwl   =       776.7034 
-E_coul   =     14689.2633 E_long   =    -19522.6775 Press    =       147.1069 
-Volume   =     10976.2384 
-SHAKE stats (type/ave/delta) on step 2000000
-  2 1.08997 2.18516e-06
-  4 0.944973 0
-  5 0.999972 9.12187e-06
-  6 109.47 0.000693448
----------------- Step  2000000 ----- CPU =   6589.3537 (sec) ----------------
-TotEng   =     -3442.4371 KinEng   =       643.3469 Temp     =       297.0132 
-PotEng   =     -4085.7841 E_bond   =         0.0270 E_angle  =         4.0482 
-E_dihed  =         0.9225 E_impro  =         0.0000 E_vdwl   =       855.3719 
-E_coul   =     14576.3353 E_long   =    -19522.4889 Press    =      1009.9195 
-Volume   =     10955.5923 
-SHAKE stats (type/ave/delta) on step 2005000
-  2 1.08984 5.23984e-06
-  4 0.944862 0
-  5 0.999853 1.50941e-05
-  6 109.47 0.000841076
----------------- Step  2005000 ----- CPU =   6604.9949 (sec) ----------------
-TotEng   =     -3429.6638 KinEng   =       649.2619 Temp     =       299.7439 
-PotEng   =     -4078.9257 E_bond   =         0.0248 E_angle  =         4.2657 
-E_dihed  =         0.4605 E_impro  =         0.0000 E_vdwl   =       775.7664 
-E_coul   =     14663.6923 E_long   =    -19523.1355 Press    =      -305.1246 
-Volume   =     11024.1513 
-SHAKE stats (type/ave/delta) on step 2010000
-  2 1.09008 3.08547e-06
-  4 0.945072 0
-  5 1.00008 1.68655e-05
-  6 109.47 0.00111996
----------------- Step  2010000 ----- CPU =   6620.5606 (sec) ----------------
-TotEng   =     -3339.9449 KinEng   =       691.4615 Temp     =       319.2261 
-PotEng   =     -4031.4063 E_bond   =         0.3900 E_angle  =         2.5102 
-E_dihed  =         0.9046 E_impro  =         0.0000 E_vdwl   =       774.8971 
-E_coul   =     14713.6618 E_long   =    -19523.7701 Press    =       420.2035 
-Volume   =     11013.7801 
-SHAKE stats (type/ave/delta) on step 2015000
-  2 1.08995 1.51701e-07
-  4 0.944953 0
-  5 0.999951 5.89291e-06
-  6 109.47 0.000412051
----------------- Step  2015000 ----- CPU =   6636.6117 (sec) ----------------
-TotEng   =     -3314.6716 KinEng   =       673.3123 Temp     =       310.8473 
-PotEng   =     -3987.9840 E_bond   =         0.2219 E_angle  =         3.1530 
-E_dihed  =         0.2817 E_impro  =         0.0000 E_vdwl   =       725.4612 
-E_coul   =     14805.7539 E_long   =    -19522.8557 Press    =      -727.2568 
-Volume   =     11069.6463 
-SHAKE stats (type/ave/delta) on step 2020000
-  2 1.09013 3.31036e-06
-  4 0.945115 0
-  5 1.00012 1.09696e-05
-  6 109.47 0.000822977
----------------- Step  2020000 ----- CPU =   6652.4009 (sec) ----------------
-TotEng   =     -3377.9100 KinEng   =       682.8677 Temp     =       315.2587 
-PotEng   =     -4060.7777 E_bond   =         1.1792 E_angle  =         3.7412 
-E_dihed  =         0.2260 E_impro  =         0.0000 E_vdwl   =       775.9488 
-E_coul   =     14680.9186 E_long   =    -19522.7915 Press    =        63.0014 
-Volume   =     10938.8232 
-SHAKE stats (type/ave/delta) on step 2025000
-  2 1.08998 2.57314e-06
-  4 0.944981 0
-  5 0.999981 1.17871e-05
-  6 109.47 0.000608755
----------------- Step  2025000 ----- CPU =   6667.6545 (sec) ----------------
-TotEng   =     -3343.8148 KinEng   =       635.9169 Temp     =       293.5829 
-PotEng   =     -3979.7317 E_bond   =         0.6228 E_angle  =         3.0881 
-E_dihed  =         0.1010 E_impro  =         0.0000 E_vdwl   =       766.0247 
-E_coul   =     14775.7555 E_long   =    -19525.3238 Press    =       294.9518 
-Volume   =     10954.1754 
-SHAKE stats (type/ave/delta) on step 2030000
-  2 1.09011 2.28205e-06
-  4 0.945092 0
-  5 1.0001 8.9943e-06
-  6 109.47 0.000671116
----------------- Step  2030000 ----- CPU =   6684.6046 (sec) ----------------
-TotEng   =     -3354.5469 KinEng   =       643.6639 Temp     =       297.1595 
-PotEng   =     -3998.2108 E_bond   =         0.2576 E_angle  =         6.0636 
-E_dihed  =         0.2635 E_impro  =         0.0000 E_vdwl   =       837.4302 
-E_coul   =     14682.7528 E_long   =    -19524.9784 Press    =      1425.6956 
-Volume   =     11108.2308 
-SHAKE stats (type/ave/delta) on step 2035000
-  2 1.08998 7.37336e-07
-  4 0.944982 0
-  5 0.999982 5.28276e-06
-  6 109.47 0.000452095
----------------- Step  2035000 ----- CPU =   6701.0550 (sec) ----------------
-TotEng   =     -3393.9189 KinEng   =       638.2241 Temp     =       294.6481 
-PotEng   =     -4032.1429 E_bond   =         0.3418 E_angle  =         3.2369 
-E_dihed  =         0.5525 E_impro  =         0.0000 E_vdwl   =       794.8564 
-E_coul   =     14693.7200 E_long   =    -19524.8506 Press    =       314.5638 
-Volume   =     10905.0158 
-SHAKE stats (type/ave/delta) on step 2040000
-  2 1.08985 1.34237e-06
-  4 0.944872 0
-  5 0.999865 3.95839e-06
-  6 109.47 0.000352882
----------------- Step  2040000 ----- CPU =   6717.7906 (sec) ----------------
-TotEng   =     -3357.1702 KinEng   =       679.3336 Temp     =       313.6271 
-PotEng   =     -4036.5038 E_bond   =         0.3594 E_angle  =         2.4296 
-E_dihed  =         0.6011 E_impro  =         0.0000 E_vdwl   =       784.2141 
-E_coul   =     14698.8999 E_long   =    -19523.0079 Press    =       435.5158 
-Volume   =     10769.7933 
-SHAKE stats (type/ave/delta) on step 2045000
-  2 1.09004 3.67968e-07
-  4 0.945032 0
-  5 1.00003 4.01452e-06
-  6 109.47 0.000489375
----------------- Step  2045000 ----- CPU =   6734.5481 (sec) ----------------
-TotEng   =     -3399.3062 KinEng   =       653.7592 Temp     =       301.8202 
-PotEng   =     -4053.0654 E_bond   =         0.4776 E_angle  =         4.4003 
-E_dihed  =         0.1504 E_impro  =         0.0000 E_vdwl   =       774.9312 
-E_coul   =     14687.5990 E_long   =    -19520.6239 Press    =       281.3567 
-Volume   =     10813.4602 
-SHAKE stats (type/ave/delta) on step 2050000
-  2 1.08998 2.21979e-07
-  4 0.944982 0
-  5 0.999981 4.79408e-06
-  6 109.47 0.000377194
----------------- Step  2050000 ----- CPU =   6751.4407 (sec) ----------------
-TotEng   =     -3362.2231 KinEng   =       661.1552 Temp     =       305.2347 
-PotEng   =     -4023.3783 E_bond   =         1.0194 E_angle  =         4.2569 
-E_dihed  =         0.1626 E_impro  =         0.0000 E_vdwl   =       795.3241 
-E_coul   =     14701.5382 E_long   =    -19525.6795 Press    =       223.0817 
-Volume   =     11000.1572 
-SHAKE stats (type/ave/delta) on step 2055000
-  2 1.09026 1.51043e-07
-  4 0.945224 0
-  5 1.00024 3.57077e-06
-  6 109.47 0.000413641
----------------- Step  2055000 ----- CPU =   6768.7818 (sec) ----------------
-TotEng   =     -3377.8893 KinEng   =       635.6693 Temp     =       293.4686 
-PotEng   =     -4013.5586 E_bond   =         0.3833 E_angle  =         4.4796 
-E_dihed  =         0.1768 E_impro  =         0.0000 E_vdwl   =       778.8194 
-E_coul   =     14725.2448 E_long   =    -19522.6624 Press    =       341.6530 
-Volume   =     10819.0860 
-SHAKE stats (type/ave/delta) on step 2060000
-  2 1.09004 1.31373e-06
-  4 0.945039 0
-  5 1.00004 1.14481e-05
-  6 109.47 0.000855585
----------------- Step  2060000 ----- CPU =   6785.3945 (sec) ----------------
-TotEng   =     -3393.7274 KinEng   =       663.7144 Temp     =       306.4162 
-PotEng   =     -4057.4418 E_bond   =         0.2189 E_angle  =         4.0729 
-E_dihed  =         0.2667 E_impro  =         0.0000 E_vdwl   =       780.5049 
-E_coul   =     14681.7671 E_long   =    -19524.2723 Press    =       -51.8822 
-Volume   =     11050.9571 
-SHAKE stats (type/ave/delta) on step 2065000
-  2 1.09011 2.15104e-06
-  4 0.945095 0
-  5 1.0001 6.59554e-06
-  6 109.47 0.000656423
----------------- Step  2065000 ----- CPU =   6802.5382 (sec) ----------------
-TotEng   =     -3384.4423 KinEng   =       646.3596 Temp     =       298.4040 
-PotEng   =     -4030.8019 E_bond   =         0.2318 E_angle  =         3.1208 
-E_dihed  =         0.3070 E_impro  =         0.0000 E_vdwl   =       735.2123 
-E_coul   =     14754.4236 E_long   =    -19524.0974 Press    =      -948.9927 
-Volume   =     11197.9178 
-SHAKE stats (type/ave/delta) on step 2070000
-  2 1.09004 2.3527e-07
-  4 0.945033 0
-  5 1.00004 3.7047e-06
-  6 109.47 0.000388299
----------------- Step  2070000 ----- CPU =   6819.8668 (sec) ----------------
-TotEng   =     -3401.6596 KinEng   =       646.5366 Temp     =       298.4857 
-PotEng   =     -4048.1963 E_bond   =         0.3731 E_angle  =         2.9931 
-E_dihed  =         0.6599 E_impro  =         0.0000 E_vdwl   =       757.6219 
-E_coul   =     14716.6143 E_long   =    -19526.4585 Press    =      -192.9335 
-Volume   =     10821.3744 
-SHAKE stats (type/ave/delta) on step 2075000
-  2 1.08997 6.19922e-07
-  4 0.944969 0
-  5 0.999968 8.39936e-06
-  6 109.47 0.000715159
----------------- Step  2075000 ----- CPU =   6837.0758 (sec) ----------------
-TotEng   =     -3370.3689 KinEng   =       687.7420 Temp     =       317.5090 
-PotEng   =     -4058.1110 E_bond   =         0.0137 E_angle  =         2.6219 
-E_dihed  =         0.3896 E_impro  =         0.0000 E_vdwl   =       773.2456 
-E_coul   =     14690.6026 E_long   =    -19524.9843 Press    =       309.7225 
-Volume   =     10769.8314 
-SHAKE stats (type/ave/delta) on step 2080000
-  2 1.09004 3.23146e-07
-  4 0.945038 0
-  5 1.00004 3.8075e-06
-  6 109.47 0.000485167
----------------- Step  2080000 ----- CPU =   6854.1951 (sec) ----------------
-TotEng   =     -3362.4001 KinEng   =       668.3595 Temp     =       308.5607 
-PotEng   =     -4030.7596 E_bond   =         0.1116 E_angle  =         3.0042 
-E_dihed  =         0.8102 E_impro  =         0.0000 E_vdwl   =       757.0535 
-E_coul   =     14733.7615 E_long   =    -19525.5006 Press    =       191.5044 
-Volume   =     10825.3868 
-SHAKE stats (type/ave/delta) on step 2085000
-  2 1.08992 4.24208e-07
-  4 0.944927 0
-  5 0.999924 4.71225e-06
-  6 109.47 0.000466785
----------------- Step  2085000 ----- CPU =   6871.3189 (sec) ----------------
-TotEng   =     -3409.2998 KinEng   =       636.5621 Temp     =       293.8808 
-PotEng   =     -4045.8619 E_bond   =         0.3682 E_angle  =         4.1398 
-E_dihed  =         0.2836 E_impro  =         0.0000 E_vdwl   =       735.0238 
-E_coul   =     14739.6948 E_long   =    -19525.3721 Press    =      -963.5653 
-Volume   =     11065.9994 
-SHAKE stats (type/ave/delta) on step 2090000
-  2 1.09009 7.49407e-07
-  4 0.945074 0
-  5 1.00008 1.04885e-05
-  6 109.47 0.000854025
----------------- Step  2090000 ----- CPU =   6888.6413 (sec) ----------------
-TotEng   =     -3380.8269 KinEng   =       640.3592 Temp     =       295.6338 
-PotEng   =     -4021.1861 E_bond   =         0.7480 E_angle  =         4.8274 
-E_dihed  =         1.2268 E_impro  =         0.0000 E_vdwl   =       752.4296 
-E_coul   =     14743.9350 E_long   =    -19524.3528 Press    =      -418.7420 
-Volume   =     11081.4707 
-SHAKE stats (type/ave/delta) on step 2095000
-  2 1.08994 3.80041e-07
-  4 0.944944 0
-  5 0.999942 4.62742e-06
-  6 109.47 0.000420248
----------------- Step  2095000 ----- CPU =   6905.8993 (sec) ----------------
-TotEng   =     -3360.7690 KinEng   =       641.4240 Temp     =       296.1254 
-PotEng   =     -4002.1930 E_bond   =         0.3502 E_angle  =         4.8183 
-E_dihed  =         2.6310 E_impro  =         0.0000 E_vdwl   =       775.8055 
-E_coul   =     14739.1079 E_long   =    -19524.9059 Press    =         7.2384 
-Volume   =     11133.0606 
-SHAKE stats (type/ave/delta) on step 2100000
-  2 1.09002 4.43953e-07
-  4 0.945013 0
-  5 1.00001 5.15355e-06
-  6 109.47 0.000513606
----------------- Step  2100000 ----- CPU =   6923.1992 (sec) ----------------
-TotEng   =     -3399.5967 KinEng   =       623.0464 Temp     =       287.6410 
-PotEng   =     -4022.6431 E_bond   =         0.2302 E_angle  =         6.9758 
-E_dihed  =         0.4473 E_impro  =         0.0000 E_vdwl   =       783.7352 
-E_coul   =     14711.9181 E_long   =    -19525.9496 Press    =      -238.2940 
-Volume   =     11098.8240 
-SHAKE stats (type/ave/delta) on step 2105000
-  2 1.08986 3.10118e-07
-  4 0.944879 0
-  5 0.999873 4.46806e-06
-  6 109.47 0.000378889
----------------- Step  2105000 ----- CPU =   6940.3651 (sec) ----------------
-TotEng   =     -3395.9837 KinEng   =       645.8999 Temp     =       298.1918 
-PotEng   =     -4041.8837 E_bond   =         1.0353 E_angle  =         2.0640 
-E_dihed  =         0.8545 E_impro  =         0.0000 E_vdwl   =       727.3026 
-E_coul   =     14752.1231 E_long   =    -19525.2632 Press    =     -1110.1519 
-Volume   =     10948.2781 
-SHAKE stats (type/ave/delta) on step 2110000
-  2 1.08997 7.28656e-07
-  4 0.94497 0
-  5 0.999969 3.70945e-06
-  6 109.47 0.00038149
----------------- Step  2110000 ----- CPU =   6957.5872 (sec) ----------------
-TotEng   =     -3353.9419 KinEng   =       640.0573 Temp     =       295.4944 
-PotEng   =     -3993.9992 E_bond   =         0.4019 E_angle  =         6.8726 
-E_dihed  =         0.3116 E_impro  =         0.0000 E_vdwl   =       776.0306 
-E_coul   =     14748.6092 E_long   =    -19526.2251 Press    =       344.0700 
-Volume   =     10869.8014 
-SHAKE stats (type/ave/delta) on step 2115000
-  2 1.09002 3.63994e-06
-  4 0.945019 0
-  5 1.00002 5.59969e-06
-  6 109.47 0.000540688
----------------- Step  2115000 ----- CPU =   6974.8315 (sec) ----------------
-TotEng   =     -3320.7190 KinEng   =       702.9861 Temp     =       324.5467 
-PotEng   =     -4023.7051 E_bond   =         1.0531 E_angle  =         3.8440 
-E_dihed  =         0.7679 E_impro  =         0.0000 E_vdwl   =       757.7845 
-E_coul   =     14736.4647 E_long   =    -19523.6194 Press    =      -413.7079 
-Volume   =     11151.8436 
-SHAKE stats (type/ave/delta) on step 2120000
-  2 1.09003 6.01434e-08
-  4 0.945022 0
-  5 1.00002 4.21365e-06
-  6 109.47 0.000355023
----------------- Step  2120000 ----- CPU =   6992.3420 (sec) ----------------
-TotEng   =     -3358.6939 KinEng   =       628.1869 Temp     =       290.0142 
-PotEng   =     -3986.8808 E_bond   =         0.0809 E_angle  =         3.8909 
-E_dihed  =         0.4737 E_impro  =         0.0000 E_vdwl   =       756.3214 
-E_coul   =     14776.4791 E_long   =    -19524.1267 Press    =       -77.0750 
-Volume   =     10988.4758 
-SHAKE stats (type/ave/delta) on step 2125000
-  2 1.09004 1.39688e-06
-  4 0.945033 0
-  5 1.00004 8.36892e-06
-  6 109.47 0.000637547
----------------- Step  2125000 ----- CPU =   7009.1791 (sec) ----------------
-TotEng   =     -3357.8357 KinEng   =       672.5182 Temp     =       310.4806 
-PotEng   =     -4030.3539 E_bond   =         0.3069 E_angle  =         4.3198 
-E_dihed  =         0.4194 E_impro  =         0.0000 E_vdwl   =       799.1236 
-E_coul   =     14685.4235 E_long   =    -19519.9470 Press    =       474.1666 
-Volume   =     11098.2660 
-SHAKE stats (type/ave/delta) on step 2130000
-  2 1.08989 7.50751e-07
-  4 0.944907 0
-  5 0.999902 4.48291e-06
-  6 109.47 0.00043819
----------------- Step  2130000 ----- CPU =   7024.7512 (sec) ----------------
-TotEng   =     -3451.2447 KinEng   =       621.3881 Temp     =       286.8754 
-PotEng   =     -4072.6328 E_bond   =         0.3143 E_angle  =         5.0840 
-E_dihed  =         0.1145 E_impro  =         0.0000 E_vdwl   =       752.6863 
-E_coul   =     14691.2643 E_long   =    -19522.0962 Press    =      -676.1134 
-Volume   =     10890.6550 
-SHAKE stats (type/ave/delta) on step 2135000
-  2 1.09011 2.11322e-06
-  4 0.945094 0
-  5 1.0001 7.09857e-06
-  6 109.47 0.000725092
----------------- Step  2135000 ----- CPU =   7040.3989 (sec) ----------------
-TotEng   =     -3348.0534 KinEng   =       654.3065 Temp     =       302.0728 
-PotEng   =     -4002.3599 E_bond   =         0.1847 E_angle  =         3.1717 
-E_dihed  =         0.1816 E_impro  =         0.0000 E_vdwl   =       768.4698 
-E_coul   =     14749.8712 E_long   =    -19524.2390 Press    =        -2.7210 
-Volume   =     11152.4215 
-SHAKE stats (type/ave/delta) on step 2140000
-  2 1.09005 9.04001e-07
-  4 0.945042 0
-  5 1.00005 1.01002e-05
-  6 109.47 0.000528545
----------------- Step  2140000 ----- CPU =   7056.1468 (sec) ----------------
-TotEng   =     -3379.6237 KinEng   =       615.0269 Temp     =       283.9387 
-PotEng   =     -3994.6507 E_bond   =         0.1706 E_angle  =         6.0624 
-E_dihed  =         1.6325 E_impro  =         0.0000 E_vdwl   =       790.8089 
-E_coul   =     14729.1613 E_long   =    -19522.4863 Press    =       641.2852 
-Volume   =     10966.6597 
-SHAKE stats (type/ave/delta) on step 2145000
-  2 1.09 2.7391e-06
-  4 0.945 0
-  5 1 2.09252e-05
-  6 109.47 0.00153386
----------------- Step  2145000 ----- CPU =   7072.3393 (sec) ----------------
-TotEng   =     -3331.2090 KinEng   =       676.4462 Temp     =       312.2941 
-PotEng   =     -4007.6553 E_bond   =         0.2920 E_angle  =         9.0816 
-E_dihed  =         0.9216 E_impro  =         0.0000 E_vdwl   =       694.6891 
-E_coul   =     14808.7487 E_long   =    -19521.3884 Press    =     -1302.1390 
-Volume   =     11054.6601 
-SHAKE stats (type/ave/delta) on step 2150000
-  2 1.09005 4.022e-06
-  4 0.945046 0
-  5 1.00005 1.29247e-05
-  6 109.47 0.000716936
----------------- Step  2150000 ----- CPU =   7088.1668 (sec) ----------------
-TotEng   =     -3340.9549 KinEng   =       668.3069 Temp     =       308.5364 
-PotEng   =     -4009.2619 E_bond   =         0.2767 E_angle  =         4.4910 
-E_dihed  =         0.1107 E_impro  =         0.0000 E_vdwl   =       734.4168 
-E_coul   =     14775.9905 E_long   =    -19524.5475 Press    =      -971.9506 
-Volume   =     11335.0670 
-SHAKE stats (type/ave/delta) on step 2155000
-  2 1.08996 1.0202e-06
-  4 0.944965 0
-  5 0.999963 5.72661e-06
-  6 109.47 0.000677354
----------------- Step  2155000 ----- CPU =   7105.1827 (sec) ----------------
-TotEng   =     -3324.2290 KinEng   =       666.6399 Temp     =       307.7668 
-PotEng   =     -3990.8689 E_bond   =         0.1825 E_angle  =         5.1502 
-E_dihed  =         1.8244 E_impro  =         0.0000 E_vdwl   =       766.3945 
-E_coul   =     14760.0167 E_long   =    -19524.4372 Press    =       115.9336 
-Volume   =     11113.4450 
-SHAKE stats (type/ave/delta) on step 2160000
-  2 1.09001 1.08481e-06
-  4 0.945007 0
-  5 1.00001 7.71542e-06
-  6 109.47 0.000775882
----------------- Step  2160000 ----- CPU =   7122.2283 (sec) ----------------
-TotEng   =     -3332.6393 KinEng   =       698.9042 Temp     =       322.6622 
-PotEng   =     -4031.5436 E_bond   =         0.8156 E_angle  =         3.9574 
-E_dihed  =         0.3880 E_impro  =         0.0000 E_vdwl   =       813.4880 
-E_coul   =     14675.6290 E_long   =    -19525.8216 Press    =      1563.3165 
-Volume   =     10799.4450 
-SHAKE stats (type/ave/delta) on step 2165000
-  2 1.08994 1.75257e-06
-  4 0.944945 0
-  5 0.999942 6.71263e-06
-  6 109.47 0.000806961
----------------- Step  2165000 ----- CPU =   7139.3832 (sec) ----------------
-TotEng   =     -3367.0269 KinEng   =       630.2441 Temp     =       290.9640 
-PotEng   =     -3997.2710 E_bond   =         1.4872 E_angle  =         3.3062 
-E_dihed  =         0.5196 E_impro  =         0.0000 E_vdwl   =       774.9145 
-E_coul   =     14745.3559 E_long   =    -19522.8545 Press    =       751.6042 
-Volume   =     10730.7561 
-SHAKE stats (type/ave/delta) on step 2170000
-  2 1.08993 1.38216e-06
-  4 0.944943 0
-  5 0.999941 6.91707e-06
-  6 109.47 0.00060104
----------------- Step  2170000 ----- CPU =   7156.1793 (sec) ----------------
-TotEng   =     -3440.3684 KinEng   =       629.5128 Temp     =       290.6264 
-PotEng   =     -4069.8811 E_bond   =         0.3147 E_angle  =         3.6641 
-E_dihed  =         0.5149 E_impro  =         0.0000 E_vdwl   =       746.8500 
-E_coul   =     14705.3203 E_long   =    -19526.5451 Press    =      -811.2938 
-Volume   =     10976.9491 
-SHAKE stats (type/ave/delta) on step 2175000
-  2 1.09 6.67501e-07
-  4 0.945004 0
-  5 1 4.29501e-06
-  6 109.47 0.000409526
----------------- Step  2175000 ----- CPU =   7172.6258 (sec) ----------------
-TotEng   =     -3469.8236 KinEng   =       630.1748 Temp     =       290.9320 
-PotEng   =     -4099.9985 E_bond   =         0.1305 E_angle  =         6.4855 
-E_dihed  =         0.9457 E_impro  =         0.0000 E_vdwl   =       787.1722 
-E_coul   =     14630.7723 E_long   =    -19525.5046 Press    =      -188.9743 
-Volume   =     11061.0218 
-SHAKE stats (type/ave/delta) on step 2180000
-  2 1.09005 8.62991e-07
-  4 0.945044 1.66533e-15
-  5 1.00005 9.05559e-06
-  6 109.47 0.000756522
----------------- Step  2180000 ----- CPU =   7189.1257 (sec) ----------------
-TotEng   =     -3398.8676 KinEng   =       634.3167 Temp     =       292.8442 
-PotEng   =     -4033.1843 E_bond   =         1.2974 E_angle  =         3.9600 
-E_dihed  =         1.1222 E_impro  =         0.0000 E_vdwl   =       765.7818 
-E_coul   =     14719.2805 E_long   =    -19524.6262 Press    =       281.9714 
-Volume   =     10697.7050 
-SHAKE stats (type/ave/delta) on step 2185000
-  2 1.08995 2.52484e-06
-  4 0.944958 0
-  5 0.999956 7.60722e-06
-  6 109.47 0.00100897
----------------- Step  2185000 ----- CPU =   7205.9280 (sec) ----------------
-TotEng   =     -3399.5591 KinEng   =       646.5028 Temp     =       298.4701 
-PotEng   =     -4046.0619 E_bond   =         1.0313 E_angle  =         2.9524 
-E_dihed  =         1.1550 E_impro  =         0.0000 E_vdwl   =       793.5096 
-E_coul   =     14680.4549 E_long   =    -19525.1651 Press    =       465.2516 
-Volume   =     10894.3215 
-SHAKE stats (type/ave/delta) on step 2190000
-  2 1.09004 2.50931e-06
-  4 0.945038 0
-  5 1.00004 1.17136e-05
-  6 109.47 0.00113562
----------------- Step  2190000 ----- CPU =   7222.7827 (sec) ----------------
-TotEng   =     -3362.1308 KinEng   =       654.0801 Temp     =       301.9683 
-PotEng   =     -4016.2109 E_bond   =         0.0471 E_angle  =         3.6751 
-E_dihed  =         0.2707 E_impro  =         0.0000 E_vdwl   =       738.6552 
-E_coul   =     14765.5484 E_long   =    -19524.4074 Press    =      -448.7547 
-Volume   =     11001.4083 
-SHAKE stats (type/ave/delta) on step 2195000
-  2 1.08991 3.33523e-07
-  4 0.944923 0
-  5 0.99992 5.25494e-06
-  6 109.47 0.000356608
----------------- Step  2195000 ----- CPU =   7239.6378 (sec) ----------------
-TotEng   =     -3365.7916 KinEng   =       647.7705 Temp     =       299.0554 
-PotEng   =     -4013.5620 E_bond   =         1.4676 E_angle  =         4.8451 
-E_dihed  =         0.5588 E_impro  =         0.0000 E_vdwl   =       754.2631 
-E_coul   =     14750.8128 E_long   =    -19525.5095 Press    =      -271.6425 
-Volume   =     11009.0411 
-SHAKE stats (type/ave/delta) on step 2200000
-  2 1.09008 1.63836e-07
-  4 0.945069 0
-  5 1.00007 4.47489e-06
-  6 109.47 0.000447775
----------------- Step  2200000 ----- CPU =   7256.8395 (sec) ----------------
-TotEng   =     -3369.9160 KinEng   =       640.1175 Temp     =       295.5222 
-PotEng   =     -4010.0335 E_bond   =         0.0814 E_angle  =         2.2880 
-E_dihed  =         0.4768 E_impro  =         0.0000 E_vdwl   =       701.5683 
-E_coul   =     14808.9002 E_long   =    -19523.3482 Press    =     -1385.0053 
-Volume   =     11071.9891 
-SHAKE stats (type/ave/delta) on step 2205000
-  2 1.08986 1.40417e-06
-  4 0.944883 0
-  5 0.999876 6.48709e-06
-  6 109.47 0.000537868
----------------- Step  2205000 ----- CPU =   7273.9617 (sec) ----------------
-TotEng   =     -3382.8664 KinEng   =       634.0431 Temp     =       292.7179 
-PotEng   =     -4016.9095 E_bond   =         1.3530 E_angle  =         3.5088 
-E_dihed  =         0.3763 E_impro  =         0.0000 E_vdwl   =       774.2741 
-E_coul   =     14728.6022 E_long   =    -19525.0239 Press    =       239.3187 
-Volume   =     10983.1890 
-SHAKE stats (type/ave/delta) on step 2210000
-  2 1.09002 1.20484e-06
-  4 0.945018 0
-  5 1.00002 6.56433e-06
-  6 109.47 0.000534088
----------------- Step  2210000 ----- CPU =   7291.0144 (sec) ----------------
-TotEng   =     -3456.9988 KinEng   =       617.9761 Temp     =       285.3002 
-PotEng   =     -4074.9749 E_bond   =         0.3347 E_angle  =         2.2581 
-E_dihed  =         0.3391 E_impro  =         0.0000 E_vdwl   =       784.8147 
-E_coul   =     14661.4542 E_long   =    -19524.1757 Press    =      -118.3040 
-Volume   =     10952.6610 
-SHAKE stats (type/ave/delta) on step 2215000
-  2 1.08998 5.29171e-06
-  4 0.944986 0
-  5 0.999985 1.7662e-05
-  6 109.47 0.00114476
----------------- Step  2215000 ----- CPU =   7308.4239 (sec) ----------------
-TotEng   =     -3329.0436 KinEng   =       667.7175 Temp     =       308.2643 
-PotEng   =     -3996.7611 E_bond   =         0.8195 E_angle  =         3.2551 
-E_dihed  =         0.1884 E_impro  =         0.0000 E_vdwl   =       744.5245 
-E_coul   =     14780.8211 E_long   =    -19526.3698 Press    =      -413.5902 
-Volume   =     11273.5372 
-SHAKE stats (type/ave/delta) on step 2220000
-  2 1.09003 2.78121e-06
-  4 0.945026 0
-  5 1.00003 7.07922e-06
-  6 109.47 0.00058961
----------------- Step  2220000 ----- CPU =   7325.2293 (sec) ----------------
-TotEng   =     -3417.5170 KinEng   =       643.4033 Temp     =       297.0392 
-PotEng   =     -4060.9203 E_bond   =         0.6463 E_angle  =         3.0264 
-E_dihed  =         1.1957 E_impro  =         0.0000 E_vdwl   =       795.4078 
-E_coul   =     14664.3846 E_long   =    -19525.5811 Press    =       351.0519 
-Volume   =     10964.0263 
-SHAKE stats (type/ave/delta) on step 2225000
-  2 1.08991 6.8462e-07
-  4 0.944923 0
-  5 0.99992 4.46818e-06
-  6 109.47 0.000392355
----------------- Step  2225000 ----- CPU =   7342.0503 (sec) ----------------
-TotEng   =     -3411.7842 KinEng   =       649.5257 Temp     =       299.8657 
-PotEng   =     -4061.3100 E_bond   =         1.1757 E_angle  =         1.6490 
-E_dihed  =         0.4729 E_impro  =         0.0000 E_vdwl   =       750.7067 
-E_coul   =     14708.7218 E_long   =    -19524.0361 Press    =      -937.6702 
-Volume   =     11049.5744 
-SHAKE stats (type/ave/delta) on step 2230000
-  2 1.09001 1.25565e-06
-  4 0.945012 1.66533e-15
-  5 1.00001 6.00831e-06
-  6 109.47 0.000613512
----------------- Step  2230000 ----- CPU =   7358.6420 (sec) ----------------
-TotEng   =     -3342.8238 KinEng   =       691.7660 Temp     =       319.3667 
-PotEng   =     -4034.5898 E_bond   =         2.8983 E_angle  =         4.2297 
-E_dihed  =         0.1657 E_impro  =         0.0000 E_vdwl   =       744.4355 
-E_coul   =     14737.0888 E_long   =    -19523.4077 Press    =      -918.0102 
-Volume   =     11175.0908 
-SHAKE stats (type/ave/delta) on step 2235000
-  2 1.09005 2.09696e-07
-  4 0.945046 1.22125e-15
-  5 1.00005 4.89321e-06
-  6 109.47 0.000432911
----------------- Step  2235000 ----- CPU =   7375.3460 (sec) ----------------
-TotEng   =     -3419.2777 KinEng   =       635.6317 Temp     =       293.4513 
-PotEng   =     -4054.9094 E_bond   =         1.5120 E_angle  =         5.3933 
-E_dihed  =         0.4271 E_impro  =         0.0000 E_vdwl   =       761.9466 
-E_coul   =     14700.9921 E_long   =    -19525.1804 Press    =      -223.8503 
-Volume   =     10771.7565 
-SHAKE stats (type/ave/delta) on step 2240000
-  2 1.08991 2.39835e-06
-  4 0.944922 0
-  5 0.999919 6.51317e-06
-  6 109.47 0.000553718
----------------- Step  2240000 ----- CPU =   7392.0380 (sec) ----------------
-TotEng   =     -3316.8877 KinEng   =       657.5131 Temp     =       303.5532 
-PotEng   =     -3974.4009 E_bond   =         0.2509 E_angle  =         5.7872 
-E_dihed  =         0.6543 E_impro  =         0.0000 E_vdwl   =       757.4825 
-E_coul   =     14785.3174 E_long   =    -19523.8931 Press    =       213.4120 
-Volume   =     11010.6301 
-SHAKE stats (type/ave/delta) on step 2245000
-  2 1.0899 7.95115e-07
-  4 0.944909 0
-  5 0.999904 4.85049e-06
-  6 109.47 0.000477436
----------------- Step  2245000 ----- CPU =   7408.7462 (sec) ----------------
-TotEng   =     -3377.0762 KinEng   =       671.6469 Temp     =       310.0784 
-PotEng   =     -4048.7231 E_bond   =         0.4786 E_angle  =         5.2104 
-E_dihed  =         1.2317 E_impro  =         0.0000 E_vdwl   =       811.0081 
-E_coul   =     14660.2509 E_long   =    -19526.9028 Press    =       634.6452 
-Volume   =     11058.1359 
-SHAKE stats (type/ave/delta) on step 2250000
-  2 1.09008 2.37584e-06
-  4 0.945067 0
-  5 1.00007 1.24831e-05
-  6 109.47 0.000688337
----------------- Step  2250000 ----- CPU =   7425.6178 (sec) ----------------
-TotEng   =     -3415.6311 KinEng   =       620.1605 Temp     =       286.3087 
-PotEng   =     -4035.7916 E_bond   =         0.0073 E_angle  =         3.4544 
-E_dihed  =         2.0128 E_impro  =         0.0000 E_vdwl   =       765.8996 
-E_coul   =     14717.8608 E_long   =    -19525.0264 Press    =      -196.7652 
-Volume   =     10962.1762 
-SHAKE stats (type/ave/delta) on step 2255000
-  2 1.08996 5.43887e-07
-  4 0.944967 0
-  5 0.999966 4.99675e-06
-  6 109.47 0.000483831
----------------- Step  2255000 ----- CPU =   7441.5412 (sec) ----------------
-TotEng   =     -3372.1546 KinEng   =       661.6780 Temp     =       305.4760 
-PotEng   =     -4033.8326 E_bond   =         0.4658 E_angle  =         3.6639 
-E_dihed  =         0.0728 E_impro  =         0.0000 E_vdwl   =       773.0667 
-E_coul   =     14712.1688 E_long   =    -19523.2705 Press    =       108.5527 
-Volume   =     10940.8818 
-SHAKE stats (type/ave/delta) on step 2260000
-  2 1.08998 2.05938e-06
-  4 0.944985 0
-  5 0.999985 5.92273e-06
-  6 109.47 0.000753611
----------------- Step  2260000 ----- CPU =   7457.2541 (sec) ----------------
-TotEng   =     -3342.3663 KinEng   =       653.0789 Temp     =       301.5061 
-PotEng   =     -3995.4453 E_bond   =         0.0171 E_angle  =         4.0003 
-E_dihed  =         0.5917 E_impro  =         0.0000 E_vdwl   =       776.4476 
-E_coul   =     14746.7028 E_long   =    -19523.2048 Press    =       231.7422 
-Volume   =     11079.2112 
-SHAKE stats (type/ave/delta) on step 2265000
-  2 1.08998 1.50027e-06
-  4 0.944987 0
-  5 0.999987 4.31318e-06
-  6 109.47 0.00036787
----------------- Step  2265000 ----- CPU =   7472.9572 (sec) ----------------
-TotEng   =     -3327.4005 KinEng   =       681.4681 Temp     =       314.6125 
-PotEng   =     -4008.8686 E_bond   =         0.3567 E_angle  =         4.9960 
-E_dihed  =         2.3923 E_impro  =         0.0000 E_vdwl   =       746.4300 
-E_coul   =     14758.8299 E_long   =    -19521.8735 Press    =        54.7403 
-Volume   =     10808.9322 
-SHAKE stats (type/ave/delta) on step 2270000
-  2 1.08996 5.89205e-07
-  4 0.944962 0
-  5 0.999961 5.9866e-06
-  6 109.47 0.000459733
----------------- Step  2270000 ----- CPU =   7488.3026 (sec) ----------------
-TotEng   =     -3399.7965 KinEng   =       600.7652 Temp     =       277.3545 
-PotEng   =     -4000.5616 E_bond   =         0.4610 E_angle  =         2.8930 
-E_dihed  =         1.1930 E_impro  =         0.0000 E_vdwl   =       763.1450 
-E_coul   =     14754.6997 E_long   =    -19522.9534 Press    =       260.8079 
-Volume   =     10855.2044 
-SHAKE stats (type/ave/delta) on step 2275000
-  2 1.08996 1.80698e-06
-  4 0.944967 0
-  5 0.999966 1.60425e-05
-  6 109.47 0.00121607
----------------- Step  2275000 ----- CPU =   7503.8613 (sec) ----------------
-TotEng   =     -3351.3263 KinEng   =       650.2607 Temp     =       300.2050 
-PotEng   =     -4001.5870 E_bond   =         0.0779 E_angle  =         1.2239 
-E_dihed  =         0.0827 E_impro  =         0.0000 E_vdwl   =       741.8126 
-E_coul   =     14780.5831 E_long   =    -19525.3672 Press    =      -617.6337 
-Volume   =     11216.5405 
-SHAKE stats (type/ave/delta) on step 2280000
-  2 1.09 4.3796e-07
-  4 0.945 0
-  5 1 6.7495e-06
-  6 109.47 0.000606573
----------------- Step  2280000 ----- CPU =   7520.8686 (sec) ----------------
-TotEng   =     -3416.4506 KinEng   =       625.9926 Temp     =       289.0012 
-PotEng   =     -4042.4431 E_bond   =         0.0299 E_angle  =         3.1447 
-E_dihed  =         0.4727 E_impro  =         0.0000 E_vdwl   =       781.6755 
-E_coul   =     14695.7909 E_long   =    -19523.5569 Press    =       199.5977 
-Volume   =     10965.2360 
-SHAKE stats (type/ave/delta) on step 2285000
-  2 1.09011 1.29915e-06
-  4 0.945091 0
-  5 1.0001 8.79736e-06
-  6 109.47 0.000725353
----------------- Step  2285000 ----- CPU =   7537.4992 (sec) ----------------
-TotEng   =     -3400.6935 KinEng   =       636.0727 Temp     =       293.6549 
-PotEng   =     -4036.7662 E_bond   =         0.8570 E_angle  =         2.1738 
-E_dihed  =         1.0121 E_impro  =         0.0000 E_vdwl   =       742.4221 
-E_coul   =     14740.8050 E_long   =    -19524.0363 Press    =      -821.9771 
-Volume   =     11041.7466 
-SHAKE stats (type/ave/delta) on step 2290000
-  2 1.08983 4.48892e-07
-  4 0.944855 0
-  5 0.999847 3.8455e-06
-  6 109.47 0.000361219
----------------- Step  2290000 ----- CPU =   7554.4801 (sec) ----------------
-TotEng   =     -3373.7777 KinEng   =       671.2037 Temp     =       309.8738 
-PotEng   =     -4044.9814 E_bond   =         0.0778 E_angle  =         2.4518 
-E_dihed  =         0.2016 E_impro  =         0.0000 E_vdwl   =       773.2252 
-E_coul   =     14702.5294 E_long   =    -19523.4672 Press    =       351.5607 
-Volume   =     10767.6354 
-SHAKE stats (type/ave/delta) on step 2295000
-  2 1.09001 9.32835e-08
-  4 0.945006 0
-  5 1.00001 4.04803e-06
-  6 109.47 0.00036962
----------------- Step  2295000 ----- CPU =   7571.7256 (sec) ----------------
-TotEng   =     -3341.0923 KinEng   =       660.3695 Temp     =       304.8720 
-PotEng   =     -4001.4619 E_bond   =         0.4047 E_angle  =         3.0693 
-E_dihed  =         1.3052 E_impro  =         0.0000 E_vdwl   =       769.0327 
-E_coul   =     14746.0427 E_long   =    -19521.3165 Press    =       267.3597 
-Volume   =     10854.3910 
-SHAKE stats (type/ave/delta) on step 2300000
-  2 1.08999 9.64321e-07
-  4 0.944995 0
-  5 0.999995 7.41289e-06
-  6 109.47 0.000568952
----------------- Step  2300000 ----- CPU =   7588.2639 (sec) ----------------
-TotEng   =     -3399.9520 KinEng   =       621.2770 Temp     =       286.8241 
-PotEng   =     -4021.2290 E_bond   =         0.2563 E_angle  =         2.6865 
-E_dihed  =         0.6389 E_impro  =         0.0000 E_vdwl   =       727.4045 
-E_coul   =     14774.0689 E_long   =    -19526.2841 Press    =     -1132.4637 
-Volume   =     11256.1706 
-SHAKE stats (type/ave/delta) on step 2305000
-  2 1.08998 2.13698e-06
-  4 0.944985 0
-  5 0.999985 5.21219e-06
-  6 109.47 0.000537912
----------------- Step  2305000 ----- CPU =   7604.3712 (sec) ----------------
-TotEng   =     -3358.8128 KinEng   =       682.4018 Temp     =       315.0436 
-PotEng   =     -4041.2146 E_bond   =         0.1290 E_angle  =         4.0630 
-E_dihed  =         1.2727 E_impro  =         0.0000 E_vdwl   =       775.6084 
-E_coul   =     14702.6465 E_long   =    -19524.9343 Press    =        37.4256 
-Volume   =     11049.8833 
-SHAKE stats (type/ave/delta) on step 2310000
-  2 1.08996 1.23584e-06
-  4 0.944963 0
-  5 0.999962 4.09401e-06
-  6 109.47 0.00049623
----------------- Step  2310000 ----- CPU =   7620.5731 (sec) ----------------
-TotEng   =     -3360.9080 KinEng   =       617.9330 Temp     =       285.2803 
-PotEng   =     -3978.8410 E_bond   =         1.4262 E_angle  =         3.6983 
-E_dihed  =         0.0867 E_impro  =         0.0000 E_vdwl   =       754.2350 
-E_coul   =     14787.9117 E_long   =    -19526.1990 Press    =       -83.8341 
-Volume   =     11154.6890 
-SHAKE stats (type/ave/delta) on step 2315000
-  2 1.08991 2.68502e-07
-  4 0.944924 0
-  5 0.99992 4.92924e-06
-  6 109.47 0.000364364
----------------- Step  2315000 ----- CPU =   7636.8741 (sec) ----------------
-TotEng   =     -3380.7274 KinEng   =       667.6914 Temp     =       308.2522 
-PotEng   =     -4048.4187 E_bond   =         1.0426 E_angle  =         5.3748 
-E_dihed  =         0.3250 E_impro  =         0.0000 E_vdwl   =       797.6668 
-E_coul   =     14672.5530 E_long   =    -19525.3809 Press    =       453.3364 
-Volume   =     10954.8819 
-SHAKE stats (type/ave/delta) on step 2320000
-  2 1.08997 3.1966e-06
-  4 0.944974 0
-  5 0.999974 6.81053e-06
-  6 109.47 0.000768356
----------------- Step  2320000 ----- CPU =   7653.2585 (sec) ----------------
-TotEng   =     -3368.8714 KinEng   =       674.6270 Temp     =       311.4542 
-PotEng   =     -4043.4984 E_bond   =         1.1388 E_angle  =         5.2463 
-E_dihed  =         1.6567 E_impro  =         0.0000 E_vdwl   =       752.4293 
-E_coul   =     14721.7746 E_long   =    -19525.7443 Press    =      -427.4773 
-Volume   =     10993.5787 
-SHAKE stats (type/ave/delta) on step 2325000
-  2 1.09009 2.07192e-06
-  4 0.945074 0
-  5 1.00008 6.17944e-06
-  6 109.47 0.00049149
----------------- Step  2325000 ----- CPU =   7669.6143 (sec) ----------------
-TotEng   =     -3414.6586 KinEng   =       634.7394 Temp     =       293.0393 
-PotEng   =     -4049.3980 E_bond   =         0.2845 E_angle  =         3.7730 
-E_dihed  =         0.0399 E_impro  =         0.0000 E_vdwl   =       754.4113 
-E_coul   =     14716.7735 E_long   =    -19524.6802 Press    =       -98.3885 
-Volume   =     10555.3246 
-SHAKE stats (type/ave/delta) on step 2330000
-  2 1.08996 9.07514e-07
-  4 0.94497 0
-  5 0.999968 3.63818e-06
-  6 109.47 0.000354044
----------------- Step  2330000 ----- CPU =   7686.0737 (sec) ----------------
-TotEng   =     -3368.9121 KinEng   =       660.0258 Temp     =       304.7133 
-PotEng   =     -4028.9379 E_bond   =         0.4773 E_angle  =         4.1917 
-E_dihed  =         0.6033 E_impro  =         0.0000 E_vdwl   =       752.7427 
-E_coul   =     14738.5713 E_long   =    -19525.5241 Press    =       -25.7537 
-Volume   =     10733.8236 
-SHAKE stats (type/ave/delta) on step 2335000
-  2 1.09003 1.64657e-06
-  4 0.945023 0
-  5 1.00002 8.99136e-06
-  6 109.47 0.00073786
----------------- Step  2335000 ----- CPU =   7702.4580 (sec) ----------------
-TotEng   =     -3344.9516 KinEng   =       646.3029 Temp     =       298.3778 
-PotEng   =     -3991.2545 E_bond   =         0.0519 E_angle  =         2.3062 
-E_dihed  =         0.1041 E_impro  =         0.0000 E_vdwl   =       717.8616 
-E_coul   =     14813.2607 E_long   =    -19524.8390 Press    =      -525.4858 
-Volume   =     10946.2165 
-SHAKE stats (type/ave/delta) on step 2340000
-  2 1.09008 2.85029e-07
-  4 0.945069 0
-  5 1.00007 4.68959e-06
-  6 109.47 0.000406733
----------------- Step  2340000 ----- CPU =   7719.4792 (sec) ----------------
-TotEng   =     -3419.1697 KinEng   =       652.1707 Temp     =       301.0868 
-PotEng   =     -4071.3404 E_bond   =         0.1184 E_angle  =         3.7498 
-E_dihed  =         0.3422 E_impro  =         0.0000 E_vdwl   =       786.5298 
-E_coul   =     14662.9515 E_long   =    -19525.0321 Press    =      -361.6710 
-Volume   =     11008.9967 
-SHAKE stats (type/ave/delta) on step 2345000
-  2 1.09003 1.83286e-06
-  4 0.945029 0
-  5 1.00003 1.09152e-05
-  6 109.47 0.00110948
----------------- Step  2345000 ----- CPU =   7736.1460 (sec) ----------------
-TotEng   =     -3385.9796 KinEng   =       652.5993 Temp     =       301.2847 
-PotEng   =     -4038.5789 E_bond   =         0.3419 E_angle  =         3.3658 
-E_dihed  =         1.0882 E_impro  =         0.0000 E_vdwl   =       750.7891 
-E_coul   =     14730.9367 E_long   =    -19525.1007 Press    =      -593.3557 
-Volume   =     11073.2603 
-SHAKE stats (type/ave/delta) on step 2350000
-  2 1.09 3.27511e-06
-  4 0.945004 0
-  5 1 7.16436e-06
-  6 109.47 0.000848847
----------------- Step  2350000 ----- CPU =   7752.9427 (sec) ----------------
-TotEng   =     -3322.7004 KinEng   =       672.5974 Temp     =       310.5172 
-PotEng   =     -3995.2978 E_bond   =         0.1017 E_angle  =         2.1572 
-E_dihed  =         0.4190 E_impro  =         0.0000 E_vdwl   =       691.0776 
-E_coul   =     14834.8544 E_long   =    -19523.9078 Press    =     -1024.0783 
-Volume   =     10880.0503 
-SHAKE stats (type/ave/delta) on step 2355000
-  2 1.0901 8.42599e-08
-  4 0.945083 0
-  5 1.00009 3.81834e-06
-  6 109.47 0.000354101
----------------- Step  2355000 ----- CPU =   7769.6878 (sec) ----------------
-TotEng   =     -3383.0976 KinEng   =       659.5790 Temp     =       304.5070 
-PotEng   =     -4042.6766 E_bond   =         0.1701 E_angle  =         3.7119 
-E_dihed  =         1.4067 E_impro  =         0.0000 E_vdwl   =       761.3503 
-E_coul   =     14712.6489 E_long   =    -19521.9646 Press    =       -40.9587 
-Volume   =     10753.0607 
-SHAKE stats (type/ave/delta) on step 2360000
-  2 1.09011 4.02983e-06
-  4 0.945095 0
-  5 1.0001 1.39973e-05
-  6 109.47 0.000911942
----------------- Step  2360000 ----- CPU =   7786.5968 (sec) ----------------
-TotEng   =     -3320.2992 KinEng   =       696.4966 Temp     =       321.5507 
-PotEng   =     -4016.7958 E_bond   =         0.0997 E_angle  =         3.2410 
-E_dihed  =         0.1185 E_impro  =         0.0000 E_vdwl   =       771.3212 
-E_coul   =     14731.9029 E_long   =    -19523.4791 Press    =        80.3958 
-Volume   =     10960.7997 
-SHAKE stats (type/ave/delta) on step 2365000
-  2 1.09 8.15296e-07
-  4 0.945003 0
-  5 1 9.56751e-06
-  6 109.47 0.000728504
----------------- Step  2365000 ----- CPU =   7803.6889 (sec) ----------------
-TotEng   =     -3311.5648 KinEng   =       668.5212 Temp     =       308.6353 
-PotEng   =     -3980.0860 E_bond   =         0.0370 E_angle  =         2.5501 
-E_dihed  =         0.4897 E_impro  =         0.0000 E_vdwl   =       762.8404 
-E_coul   =     14778.4424 E_long   =    -19524.4456 Press    =       284.5654 
-Volume   =     10963.4946 
-SHAKE stats (type/ave/delta) on step 2370000
-  2 1.09001 5.79344e-07
-  4 0.945007 0
-  5 1.00001 3.73951e-06
-  6 109.47 0.000353594
----------------- Step  2370000 ----- CPU =   7820.7459 (sec) ----------------
-TotEng   =     -3409.4724 KinEng   =       663.7273 Temp     =       306.4221 
-PotEng   =     -4073.1997 E_bond   =         0.1621 E_angle  =         2.1055 
-E_dihed  =         0.6402 E_impro  =         0.0000 E_vdwl   =       758.5768 
-E_coul   =     14688.9133 E_long   =    -19523.5976 Press    =      -656.6770 
-Volume   =     10942.5463 
-SHAKE stats (type/ave/delta) on step 2375000
-  2 1.08996 1.10262e-06
-  4 0.944962 0
-  5 0.99996 7.19664e-06
-  6 109.47 0.000404937
----------------- Step  2375000 ----- CPU =   7837.7517 (sec) ----------------
-TotEng   =     -3376.5190 KinEng   =       647.8837 Temp     =       299.1077 
-PotEng   =     -4024.4028 E_bond   =         0.2539 E_angle  =         3.3075 
-E_dihed  =         0.1879 E_impro  =         0.0000 E_vdwl   =       757.9585 
-E_coul   =     14738.0432 E_long   =    -19524.1539 Press    =       -67.0943 
-Volume   =     10897.4252 
-SHAKE stats (type/ave/delta) on step 2380000
-  2 1.08995 9.30097e-07
-  4 0.94496 0
-  5 0.999958 7.76967e-06
-  6 109.47 0.000546457
----------------- Step  2380000 ----- CPU =   7853.0477 (sec) ----------------
-TotEng   =     -3368.0751 KinEng   =       653.8628 Temp     =       301.8680 
-PotEng   =     -4021.9379 E_bond   =         1.0994 E_angle  =         5.3212 
-E_dihed  =         0.3266 E_impro  =         0.0000 E_vdwl   =       763.9498 
-E_coul   =     14732.5068 E_long   =    -19525.1418 Press    =      -109.4376 
-Volume   =     10944.9510 
-SHAKE stats (type/ave/delta) on step 2385000
-  2 1.08987 9.29752e-07
-  4 0.944887 0
-  5 0.999882 5.81673e-06
-  6 109.47 0.000465298
----------------- Step  2385000 ----- CPU =   7868.3983 (sec) ----------------
-TotEng   =     -3382.5930 KinEng   =       658.3421 Temp     =       303.9359 
-PotEng   =     -4040.9350 E_bond   =         1.6524 E_angle  =         3.4424 
-E_dihed  =         0.3587 E_impro  =         0.0000 E_vdwl   =       851.8333 
-E_coul   =     14627.4539 E_long   =    -19525.6758 Press    =      1670.5634 
-Volume   =     10955.2415 
-SHAKE stats (type/ave/delta) on step 2390000
-  2 1.08993 8.6805e-07
-  4 0.944938 0
-  5 0.999936 5.2948e-06
-  6 109.47 0.000548264
----------------- Step  2390000 ----- CPU =   7883.6579 (sec) ----------------
-TotEng   =     -3326.0123 KinEng   =       635.7513 Temp     =       293.5065 
-PotEng   =     -3961.7637 E_bond   =         2.6008 E_angle  =         6.0141 
-E_dihed  =         0.2345 E_impro  =         0.0000 E_vdwl   =       708.0928 
-E_coul   =     14846.8489 E_long   =    -19525.5548 Press    =      -918.9403 
-Volume   =     11076.0018 
-SHAKE stats (type/ave/delta) on step 2395000
-  2 1.09006 1.32073e-06
-  4 0.945053 0
-  5 1.00006 7.23604e-06
-  6 109.47 0.000699858
----------------- Step  2395000 ----- CPU =   7899.1235 (sec) ----------------
-TotEng   =     -3368.2674 KinEng   =       660.4014 Temp     =       304.8867 
-PotEng   =     -4028.6688 E_bond   =         1.2481 E_angle  =         1.3343 
-E_dihed  =         0.4636 E_impro  =         0.0000 E_vdwl   =       731.9947 
-E_coul   =     14762.0441 E_long   =    -19525.7536 Press    =      -767.8702 
-Volume   =     11092.4508 
-SHAKE stats (type/ave/delta) on step 2400000
-  2 1.09009 3.76484e-07
-  4 0.945075 0
-  5 1.00008 4.71543e-06
-  6 109.47 0.000380906
----------------- Step  2400000 ----- CPU =   7914.4704 (sec) ----------------
-TotEng   =     -3309.2793 KinEng   =       651.1281 Temp     =       300.6055 
-PotEng   =     -3960.4074 E_bond   =         0.3629 E_angle  =         3.5558 
-E_dihed  =         0.3627 E_impro  =         0.0000 E_vdwl   =       762.7789 
-E_coul   =     14795.1805 E_long   =    -19522.6481 Press    =       399.3323 
-Volume   =     11034.7281 
-SHAKE stats (type/ave/delta) on step 2405000
-  2 1.08997 3.76451e-07
-  4 0.944971 0
-  5 0.99997 7.48701e-06
-  6 109.47 0.000490968
----------------- Step  2405000 ----- CPU =   7930.7518 (sec) ----------------
-TotEng   =     -3372.1319 KinEng   =       642.2733 Temp     =       296.5175 
-PotEng   =     -4014.4053 E_bond   =         0.6181 E_angle  =         3.0160 
-E_dihed  =         0.6225 E_impro  =         0.0000 E_vdwl   =       799.4718 
-E_coul   =     14706.8003 E_long   =    -19524.9340 Press    =      1320.4242 
-Volume   =     10597.2101 
-SHAKE stats (type/ave/delta) on step 2410000
-  2 1.08994 9.46476e-07
-  4 0.944949 0
-  5 0.999946 5.46698e-06
-  6 109.47 0.000520235
----------------- Step  2410000 ----- CPU =   7946.7142 (sec) ----------------
-TotEng   =     -3365.0954 KinEng   =       624.2371 Temp     =       288.1908 
-PotEng   =     -3989.3325 E_bond   =         0.0454 E_angle  =         2.2937 
-E_dihed  =         0.2333 E_impro  =         0.0000 E_vdwl   =       716.8241 
-E_coul   =     14814.4698 E_long   =    -19523.1988 Press    =      -606.2366 
-Volume   =     10848.1948 
-SHAKE stats (type/ave/delta) on step 2415000
-  2 1.08995 1.13831e-06
-  4 0.94496 0
-  5 0.999959 9.44972e-06
-  6 109.47 0.00104595
----------------- Step  2415000 ----- CPU =   7962.7547 (sec) ----------------
-TotEng   =     -3386.0122 KinEng   =       623.8781 Temp     =       288.0250 
-PotEng   =     -4009.8902 E_bond   =         0.4936 E_angle  =         3.4138 
-E_dihed  =         0.7328 E_impro  =         0.0000 E_vdwl   =       815.3798 
-E_coul   =     14695.0279 E_long   =    -19524.9382 Press    =       891.1489 
-Volume   =     11175.5228 
-SHAKE stats (type/ave/delta) on step 2420000
-  2 1.09006 3.34295e-07
-  4 0.945056 0
-  5 1.00006 5.35324e-06
-  6 109.47 0.000455373
----------------- Step  2420000 ----- CPU =   7979.3106 (sec) ----------------
-TotEng   =     -3428.6159 KinEng   =       618.9951 Temp     =       285.7707 
-PotEng   =     -4047.6110 E_bond   =         0.7419 E_angle  =         2.1983 
-E_dihed  =         1.0029 E_impro  =         0.0000 E_vdwl   =       821.2706 
-E_coul   =     14651.0115 E_long   =    -19523.8362 Press    =       939.3754 
-Volume   =     10923.1823 
-SHAKE stats (type/ave/delta) on step 2425000
-  2 1.09016 8.13321e-08
-  4 0.945137 0
-  5 1.00015 3.27208e-06
-  6 109.47 0.000328122
----------------- Step  2425000 ----- CPU =   7996.1964 (sec) ----------------
-TotEng   =     -3328.6320 KinEng   =       674.6537 Temp     =       311.4665 
-PotEng   =     -4003.2857 E_bond   =         0.2144 E_angle  =         4.3394 
-E_dihed  =         0.1263 E_impro  =         0.0000 E_vdwl   =       733.5522 
-E_coul   =     14783.2063 E_long   =    -19524.7244 Press    =      -580.4101 
-Volume   =     11043.4383 
-SHAKE stats (type/ave/delta) on step 2430000
-  2 1.09001 7.08232e-07
-  4 0.945006 0
-  5 1.00001 5.68864e-06
-  6 109.47 0.000449183
----------------- Step  2430000 ----- CPU =   8013.2339 (sec) ----------------
-TotEng   =     -3357.4644 KinEng   =       650.5124 Temp     =       300.3212 
-PotEng   =     -4007.9768 E_bond   =         0.5316 E_angle  =         3.3694 
-E_dihed  =         1.5374 E_impro  =         0.0000 E_vdwl   =       779.4817 
-E_coul   =     14731.7672 E_long   =    -19524.6641 Press    =       393.2365 
-Volume   =     10802.2411 
-SHAKE stats (type/ave/delta) on step 2435000
-  2 1.08995 2.21424e-06
-  4 0.944958 0
-  5 0.999956 7.35947e-06
-  6 109.47 0.000791174
----------------- Step  2435000 ----- CPU =   8030.5108 (sec) ----------------
-TotEng   =     -3403.2345 KinEng   =       659.3468 Temp     =       304.3998 
-PotEng   =     -4062.5813 E_bond   =         0.4899 E_angle  =         4.7088 
-E_dihed  =         0.9247 E_impro  =         0.0000 E_vdwl   =       809.2569 
-E_coul   =     14645.0046 E_long   =    -19522.9663 Press    =       666.4326 
-Volume   =     10960.1427 
-SHAKE stats (type/ave/delta) on step 2440000
-  2 1.09002 1.96614e-06
-  4 0.945019 0
-  5 1.00002 7.93351e-06
-  6 109.47 0.000769918
----------------- Step  2440000 ----- CPU =   8046.6812 (sec) ----------------
-TotEng   =     -3360.3660 KinEng   =       659.6174 Temp     =       304.5247 
-PotEng   =     -4019.9834 E_bond   =         0.1551 E_angle  =         8.6354 
-E_dihed  =         0.9820 E_impro  =         0.0000 E_vdwl   =       776.7823 
-E_coul   =     14716.2670 E_long   =    -19522.8052 Press    =       271.0160 
-Volume   =     10896.8951 
-SHAKE stats (type/ave/delta) on step 2445000
-  2 1.08997 1.95275e-06
-  4 0.944975 0
-  5 0.999975 6.40918e-06
-  6 109.47 0.000567257
----------------- Step  2445000 ----- CPU =   8063.3675 (sec) ----------------
-TotEng   =     -3409.5667 KinEng   =       623.7699 Temp     =       287.9750 
-PotEng   =     -4033.3366 E_bond   =         0.3090 E_angle  =         4.9227 
-E_dihed  =         0.7364 E_impro  =         0.0000 E_vdwl   =       788.8962 
-E_coul   =     14697.4253 E_long   =    -19525.6262 Press    =       684.1398 
-Volume   =     10735.0062 
-SHAKE stats (type/ave/delta) on step 2450000
-  2 1.09002 4.12206e-06
-  4 0.945019 0
-  5 1.00002 9.45919e-06
-  6 109.47 0.000862958
----------------- Step  2450000 ----- CPU =   8080.2585 (sec) ----------------
-TotEng   =     -3353.9753 KinEng   =       661.3793 Temp     =       305.3382 
-PotEng   =     -4015.3546 E_bond   =         0.4021 E_angle  =         7.0058 
-E_dihed  =         0.4128 E_impro  =         0.0000 E_vdwl   =       701.2734 
-E_coul   =     14799.0106 E_long   =    -19523.4594 Press    =     -1176.6152 
-Volume   =     11055.0223 
-SHAKE stats (type/ave/delta) on step 2455000
-  2 1.08994 1.14116e-06
-  4 0.944944 0
-  5 0.999942 5.28283e-06
-  6 109.47 0.000453238
----------------- Step  2455000 ----- CPU =   8096.9692 (sec) ----------------
-TotEng   =     -3332.7907 KinEng   =       685.6286 Temp     =       316.5333 
-PotEng   =     -4018.4193 E_bond   =         0.2638 E_angle  =         5.4801 
-E_dihed  =         0.3360 E_impro  =         0.0000 E_vdwl   =       760.1796 
-E_coul   =     14739.3877 E_long   =    -19524.0665 Press    =        56.1842 
-Volume   =     10913.5152 
-SHAKE stats (type/ave/delta) on step 2460000
-  2 1.08999 1.36825e-06
-  4 0.944992 0
-  5 0.999992 5.0658e-06
-  6 109.47 0.000464407
----------------- Step  2460000 ----- CPU =   8113.5982 (sec) ----------------
-TotEng   =     -3367.1322 KinEng   =       616.9089 Temp     =       284.8076 
-PotEng   =     -3984.0412 E_bond   =         0.0589 E_angle  =         3.0877 
-E_dihed  =         0.1654 E_impro  =         0.0000 E_vdwl   =       743.5311 
-E_coul   =     14794.2782 E_long   =    -19525.1624 Press    =        -6.1637 
-Volume   =     10951.9328 
-SHAKE stats (type/ave/delta) on step 2465000
-  2 1.09006 1.67767e-06
-  4 0.94505 0
-  5 1.00005 5.57303e-06
-  6 109.47 0.000462166
----------------- Step  2465000 ----- CPU =   8130.4449 (sec) ----------------
-TotEng   =     -3440.7430 KinEng   =       617.1934 Temp     =       284.9389 
-PotEng   =     -4057.9364 E_bond   =         1.2502 E_angle  =         2.8815 
-E_dihed  =         1.0712 E_impro  =         0.0000 E_vdwl   =       833.7511 
-E_coul   =     14627.0402 E_long   =    -19523.9306 Press    =      1593.2942 
-Volume   =     10713.3461 
-SHAKE stats (type/ave/delta) on step 2470000
-  2 1.0899 5.35326e-07
-  4 0.944911 0
-  5 0.999906 4.45796e-06
-  6 109.47 0.000374872
----------------- Step  2470000 ----- CPU =   8147.2834 (sec) ----------------
-TotEng   =     -3358.4435 KinEng   =       646.9547 Temp     =       298.6788 
-PotEng   =     -4005.3982 E_bond   =         0.4686 E_angle  =         2.8292 
-E_dihed  =         0.3587 E_impro  =         0.0000 E_vdwl   =       764.9961 
-E_coul   =     14752.2650 E_long   =    -19526.3158 Press    =       191.0275 
-Volume   =     10985.2779 
-SHAKE stats (type/ave/delta) on step 2475000
-  2 1.08995 2.07454e-06
-  4 0.944956 0
-  5 0.999953 6.28707e-06
-  6 109.47 0.00074402
----------------- Step  2475000 ----- CPU =   8164.0542 (sec) ----------------
-TotEng   =     -3349.6428 KinEng   =       665.2020 Temp     =       307.1030 
-PotEng   =     -4014.8448 E_bond   =         0.6141 E_angle  =         4.5777 
-E_dihed  =         0.3922 E_impro  =         0.0000 E_vdwl   =       813.7039 
-E_coul   =     14689.8375 E_long   =    -19523.9702 Press    =       972.0023 
-Volume   =     11089.8628 
-SHAKE stats (type/ave/delta) on step 2480000
-  2 1.09013 2.10709e-06
-  4 0.945111 0
-  5 1.00012 5.28726e-06
-  6 109.47 0.000549985
----------------- Step  2480000 ----- CPU =   8180.5396 (sec) ----------------
-TotEng   =     -3396.6120 KinEng   =       612.9993 Temp     =       283.0026 
-PotEng   =     -4009.6113 E_bond   =         0.0495 E_angle  =         5.0486 
-E_dihed  =         0.7271 E_impro  =         0.0000 E_vdwl   =       800.5533 
-E_coul   =     14710.6880 E_long   =    -19526.6777 Press    =       764.2428 
-Volume   =     10931.2764 
-SHAKE stats (type/ave/delta) on step 2485000
-  2 1.08997 2.40774e-06
-  4 0.944976 0
-  5 0.999976 6.63149e-06
-  6 109.47 0.000853951
----------------- Step  2485000 ----- CPU =   8196.9148 (sec) ----------------
-TotEng   =     -3335.2532 KinEng   =       663.5231 Temp     =       306.3279 
-PotEng   =     -3998.7763 E_bond   =         0.0407 E_angle  =         5.7371 
-E_dihed  =         0.9477 E_impro  =         0.0000 E_vdwl   =       767.9866 
-E_coul   =     14750.4102 E_long   =    -19523.8986 Press    =       283.9377 
-Volume   =     11045.6976 
-SHAKE stats (type/ave/delta) on step 2490000
-  2 1.08992 2.11742e-06
-  4 0.94493 0
-  5 0.999926 8.55577e-06
-  6 109.47 0.000759038
----------------- Step  2490000 ----- CPU =   8213.2809 (sec) ----------------
-TotEng   =     -3328.3075 KinEng   =       654.1394 Temp     =       301.9957 
-PotEng   =     -3982.4469 E_bond   =         0.0283 E_angle  =         4.4490 
-E_dihed  =         0.7149 E_impro  =         0.0000 E_vdwl   =       769.0748 
-E_coul   =     14768.6967 E_long   =    -19525.4106 Press    =        57.9365 
-Volume   =     11118.3115 
-SHAKE stats (type/ave/delta) on step 2495000
-  2 1.09004 1.24516e-07
-  4 0.945031 0
-  5 1.00003 3.68079e-06
-  6 109.47 0.000353323
----------------- Step  2495000 ----- CPU =   8230.1357 (sec) ----------------
-TotEng   =     -3431.7969 KinEng   =       637.8903 Temp     =       294.4940 
-PotEng   =     -4069.6872 E_bond   =         0.3042 E_angle  =         2.4290 
-E_dihed  =         2.1077 E_impro  =         0.0000 E_vdwl   =       793.1041 
-E_coul   =     14657.7688 E_long   =    -19525.4010 Press    =       206.8309 
-Volume   =     10811.2197 
-SHAKE stats (type/ave/delta) on step 2500000
-  2 1.09009 2.16912e-06
-  4 0.945081 0
-  5 1.00009 8.43249e-06
-  6 109.47 0.000802281
----------------- Step  2500000 ----- CPU =   8246.7399 (sec) ----------------
-TotEng   =     -3407.5670 KinEng   =       614.0678 Temp     =       283.4959 
-PotEng   =     -4021.6348 E_bond   =         0.1065 E_angle  =         2.2100 
-E_dihed  =         1.0090 E_impro  =         0.0000 E_vdwl   =       694.6476 
-E_coul   =     14802.9104 E_long   =    -19522.5184 Press    =     -1612.9027 
-Volume   =     11069.8617 
-Loop time of 8246.74 on 6 procs for 2500000 steps with 1090 atoms
-
-Pair  time (%) = 4668.81 (56.614)
-Bond  time (%) = 13.635 (0.165338)
-Kspce time (%) = 1262.9 (15.314)
-Neigh time (%) = 688.164 (8.34468)
-Comm  time (%) = 583.322 (7.07337)
-Outpt time (%) = 0.0949645 (0.00115154)
-Other time (%) = 1029.81 (12.4875)
-
-Nlocal:    181.667 ave 193 max 170 min
-Histogram: 1 0 1 0 0 2 1 0 0 1
-Nghost:    4813.33 ave 4893 max 4736 min
-Histogram: 1 1 0 0 0 1 2 0 0 1
-Neighs:    64773.3 ave 68618 max 59375 min
-Histogram: 1 0 0 1 1 0 0 1 0 2
-
-Total # of neighbors = 388640
-Ave neighs/atom = 356.55
-Ave special neighs/atom = 2.05872
-Neighbor list builds = 206212
-Dangerous builds = 33124
-
-write_restart restart.*.lmp
-PPPM initialization ...
-  G vector (1/distance) = 0.267244
-  grid = 12 12 12
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.026276
-  estimated relative force accuracy = 7.91294e-05
-  using double precision FFTs
-  3d grid and FFT values/proc = 2717 288
-write_data data.*.lmp
-PPPM initialization ...
-  G vector (1/distance) = 0.267244
-  grid = 12 12 12
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.026276
-  estimated relative force accuracy = 7.91294e-05
-  using double precision FFTs
-  3d grid and FFT values/proc = 2717 288
diff --git a/examples/USER/fep/CC-CO/fep01/data.0.lmp b/examples/USER/fep/CC-CO/fep01/data.0.lmp
deleted file mode 100644
index f951862a7b..0000000000
--- a/examples/USER/fep/CC-CO/fep01/data.0.lmp
+++ /dev/null
@@ -1,2275 +0,0 @@
-created by fftool
-
-1090 atoms
-729 bonds
-377 angles
-16 dihedrals
-
-8 atom types
-5 bond types
-6 angle types
-4 dihedral types
-
--13.443762 13.443762 xlo xhi
--13.443762 13.443762 ylo yhi
--13.443762 13.443762 zlo zhi
-
-Masses
-
-   1   12.011  # C-CO
-   2   12.011  # C-D
-   3    1.008  # H-D
-   4    1.008  # H-H1
-   5   15.999  # OHD-
-   6    1.008  # HOD-
-   7    1.008  # Hw
-   8   15.999  # Ow
-
-Bond Coeffs
-
-   1   268.0  1.529  # CT-CT
-   2   340.0  1.090  # HC-CT
-   3   320.0  1.410  # CT-OH
-   4   553.0  0.945  # HO-OH
-   5   517.6  1.000  # Ow-Hw
-
-Angle Coeffs
-
-   1   37.50  110.70  # HC-CT-CT
-   2   50.00    0.00  # CT-CT-OH
-   3   33.00  107.80  # HC-CT-HC
-   4   35.00  109.50  # HC-CT-OH
-   5   55.00  108.50  # CT-OH-HO
-   6   37.95  109.47  # Hw-Ow-Hw
-
-Dihedral Coeffs
-
-   1    0.0000    0.0000    0.3180    0.0000  # HC-CT-CT-HC
-   2    0.0000    0.0000    0.0000    0.0000  # HC-CT-CT-OH
-   3    0.0000    0.0000    0.0000    0.0000  # CT-CT-OH-HO
-   4    0.0000    0.0000    0.4500    0.0000  # HC-CT-OH-HO
-
-Atoms
-
-      1       1    1 -0.180  8.159277e+00 -8.121609e+00 -1.075121e+01  # C-CO   CC->CO
-      2       1    2 -0.180  8.201609e+00 -9.516874e+00 -1.012729e+01  # C-D    CC->CO
-      3       1    3  0.060  7.269180e+00 -9.706048e+00 -9.595411e+00  # H-D    CC->CO
-      4       1    3  0.060  8.329458e+00 -1.026259e+01 -1.091193e+01  # H-D    CC->CO
-      5       1    3  0.060  9.036410e+00 -9.578061e+00 -9.429099e+00  # H-D    CC->CO
-      6       1    4  0.060  9.091706e+00 -7.932435e+00 -1.128308e+01  # H-H1   CC->CO
-      7       1    4  0.060  8.031428e+00 -7.375893e+00 -9.966567e+00  # H-H1   CC->CO
-      8       1    4  0.060  7.324476e+00 -8.060422e+00 -1.144940e+01  # H-H1   CC->CO
-      9       1    5  0.000  8.175736e+00 -9.404665e+00 -1.016675e+01  # OHD-   CC->CO
-     10       1    6  0.000  7.361988e+00 -9.553697e+00 -9.709989e+00  # HOD-   CC->CO
-     11       2    7  0.424 -4.872986e+00  9.157593e+00  1.141906e+01  # Hw     SPCE
-     12       2    8 -0.848 -5.720765e+00  9.687926e+00  1.141462e+01  # Ow     SPCE
-     13       2    7  0.424 -6.503120e+00  9.065564e+00  1.139041e+01  # Hw     SPCE
-     14       3    7  0.424  9.673693e+00  7.487003e+00  8.594682e+00  # Hw     SPCE
-     15       3    8 -0.848  1.015518e+01  8.361404e+00  8.654610e+00  # Ow     SPCE
-     16       3    7  0.424  9.601899e+00  9.076537e+00  8.227458e+00  # Hw     SPCE
-     17       4    7  0.424 -1.520270e+00  1.884702e+00  2.641621e+00  # Hw     SPCE
-     18       4    8 -0.848 -1.987250e+00  2.092154e+00  1.782033e+00  # Ow     SPCE
-     19       4    7  0.424 -2.975897e+00  2.095794e+00  1.932245e+00  # Hw     SPCE
-     20       5    7  0.424  1.125252e+01  7.285555e+00  1.139511e+01  # Hw     SPCE
-     21       5    8 -0.848  1.106015e+01  6.304232e+00  1.139452e+01  # Ow     SPCE
-     22       5    7  0.424  1.007084e+01  6.158501e+00  1.140000e+01  # Hw     SPCE
-     23       6    7  0.424  7.247656e+00 -4.900914e+00  8.495419e+00  # Hw     SPCE
-     24       6    8 -0.848  7.532208e+00 -5.859035e+00  8.527602e+00  # Ow     SPCE
-     25       6    7  0.424  6.723284e+00 -6.446894e+00  8.535490e+00  # Hw     SPCE
-     26       7    7  0.424  1.136260e+01  1.889066e+00  1.139662e+01  # Hw     SPCE
-     27       7    8 -0.848  1.139079e+01  2.887233e+00  1.134306e+01  # Ow     SPCE
-     28       7    7  0.424  1.110409e+01  3.180307e+00  1.043096e+01  # Hw     SPCE
-     29       8    7  0.424 -1.015598e+01 -1.139692e+01  1.112429e+01  # Hw     SPCE
-     30       8    8 -0.848 -9.179512e+00 -1.141638e+01  1.133908e+01  # Ow     SPCE
-     31       8    7  0.424 -8.841779e+00 -1.048060e+01  1.144030e+01  # Hw     SPCE
-     32       9    7  0.424  6.077890e+00  1.039195e+01 -4.561198e+00  # Hw     SPCE
-     33       9    8 -0.848  5.813886e+00  1.128495e+01 -4.925685e+00  # Ow     SPCE
-     34       9    7  0.424  4.824419e+00  1.140100e+01 -4.839158e+00  # Hw     SPCE
-     35      10    7  0.424 -9.295744e+00  6.199774e+00  1.042502e+01  # Hw     SPCE
-     36      10    8 -0.848 -9.521061e+00  6.606010e+00  1.131058e+01  # Ow     SPCE
-     37      10    7  0.424 -9.051689e+00  7.484098e+00  1.140358e+01  # Hw     SPCE
-     38      11    7  0.424 -1.140469e+01 -6.557267e+00  3.001760e+00  # Hw     SPCE
-     39      11    8 -0.848 -1.104366e+01 -7.040092e+00  2.203924e+00  # Ow     SPCE
-     40      11    7  0.424 -1.140276e+01 -7.973260e+00  2.188381e+00  # Hw     SPCE
-     41      12    7  0.424 -8.171279e+00  9.630388e+00  6.130270e-01  # Hw     SPCE
-     42      12    8 -0.848 -7.467745e+00  9.909738e+00 -4.042800e-02  # Ow     SPCE
-     43      12    7  0.424 -7.634997e+00  9.465392e+00 -9.205320e-01  # Hw     SPCE
-     44      13    7  0.424 -7.753893e+00 -4.536483e+00  1.135585e+01  # Hw     SPCE
-     45      13    8 -0.848 -7.322808e+00 -3.650743e+00  1.118371e+01  # Ow     SPCE
-     46      13    7  0.424 -7.968757e+00 -2.918268e+00  1.139872e+01  # Hw     SPCE
-     47      14    7  0.424 -1.139340e+01  2.901519e+00  3.944157e+00  # Hw     SPCE
-     48      14    8 -0.848 -1.140883e+01  3.580952e+00  4.677732e+00  # Ow     SPCE
-     49      14    7  0.424 -1.095432e+01  4.416149e+00  4.368101e+00  # Hw     SPCE
-     50      15    7  0.424 -1.060172e+00 -8.663487e+00  1.140143e+01  # Hw     SPCE
-     51      15    8 -0.848 -1.277170e-01 -8.302859e+00  1.137963e+01  # Ow     SPCE
-     52      15    7  0.424  1.292730e-01 -8.100196e+00  1.043471e+01  # Hw     SPCE
-     53      16    7  0.424 -1.039741e+01 -9.514386e+00  8.140909e+00  # Hw     SPCE
-     54      16    8 -0.848 -9.559531e+00 -9.536869e+00  8.686301e+00  # Ow     SPCE
-     55      16    7  0.424 -8.881333e+00 -1.011429e+01  8.231735e+00  # Hw     SPCE
-     56      17    7  0.424 -1.082045e+01  5.194641e+00 -3.280468e+00  # Hw     SPCE
-     57      17    8 -0.848 -1.140033e+01  5.493481e+00 -4.038380e+00  # Ow     SPCE
-     58      17    7  0.424 -1.140042e+01  4.794630e+00 -4.753647e+00  # Hw     SPCE
-     59      18    7  0.424 -2.464201e+00 -8.615110e+00 -8.501261e+00  # Hw     SPCE
-     60      18    8 -0.848 -2.314540e+00 -7.641744e+00 -8.674932e+00  # Ow     SPCE
-     61      18    7  0.424 -1.336026e+00 -7.470162e+00 -8.789255e+00  # Hw     SPCE
-     62      19    7  0.424 -7.285092e+00  8.231895e+00  3.382335e+00  # Hw     SPCE
-     63      19    8 -0.848 -6.719114e+00  8.591390e+00  4.124246e+00  # Ow     SPCE
-     64      19    7  0.424 -7.251933e+00  8.611495e+00  4.970236e+00  # Hw     SPCE
-     65      20    7  0.424 -2.314652e+00  8.682530e-01  8.807110e+00  # Hw     SPCE
-     66      20    8 -0.848 -1.678283e+00  1.638618e+00  8.767445e+00  # Ow     SPCE
-     67      20    7  0.424 -8.159090e-01  1.381364e+00  9.203485e+00  # Hw     SPCE
-     68      21    7  0.424  8.780793e+00 -7.190200e-02 -8.139448e+00  # Hw     SPCE
-     69      21    8 -0.848  8.926126e+00 -6.487440e-01 -8.943271e+00  # Ow     SPCE
-     70      21    7  0.424  8.050211e+00 -1.023041e+00 -9.247695e+00  # Hw     SPCE
-     71      22    7  0.424 -6.329076e+00 -1.130284e+01  1.002305e+01  # Hw     SPCE
-     72      22    8 -0.848 -5.782074e+00 -1.046909e+01  9.947868e+00  # Ow     SPCE
-     73      22    7  0.424 -6.388401e+00 -9.674621e+00  9.913471e+00  # Hw     SPCE
-     74      23    7  0.424  6.674662e+00  7.369265e+00 -7.360173e+00  # Hw     SPCE
-     75      23    8 -0.848  6.960104e+00  6.850787e+00 -6.554132e+00  # Ow     SPCE
-     76      23    7  0.424  7.306048e+00  5.956600e+00 -6.838299e+00  # Hw     SPCE
-     77      24    7  0.424  1.092709e+01 -4.811875e+00  1.140017e+01  # Hw     SPCE
-     78      24    8 -0.848  9.992008e+00 -4.726897e+00  1.105609e+01  # Ow     SPCE
-     79      24    7  0.424  9.440930e+00 -5.488583e+00  1.139689e+01  # Hw     SPCE
-     80      25    7  0.424  1.051569e+01 -1.146856e+01 -3.224726e+00  # Hw     SPCE
-     81      25    8 -0.848  1.142616e+01 -1.128896e+01 -2.852194e+00  # Ow     SPCE
-     82      25    7  0.424  1.140881e+01 -1.140503e+01 -1.859105e+00  # Hw     SPCE
-     83      26    7  0.424  5.013307e+00  1.370324e+00  9.728877e+00  # Hw     SPCE
-     84      26    8 -0.848  5.290696e+00  4.095700e-01  9.726119e+00  # Ow     SPCE
-     85      26    7  0.424  6.288671e+00  3.508470e-01  9.701674e+00  # Hw     SPCE
-     86      27    7  0.424 -1.405146e+00 -9.760930e-01  6.362424e+00  # Hw     SPCE
-     87      27    8 -0.848 -1.159065e+00 -1.711439e+00  6.993859e+00  # Ow     SPCE
-     88      27    7  0.424 -1.965653e+00 -1.984414e+00  7.518169e+00  # Hw     SPCE
-     89      28    7  0.424 -1.795257e+00  8.732087e+00  6.384418e+00  # Hw     SPCE
-     90      28    8 -0.848 -1.552382e+00  8.418233e+00  5.466536e+00  # Ow     SPCE
-     91      28    7  0.424 -2.271621e+00  8.680814e+00  4.823305e+00  # Hw     SPCE
-     92      29    7  0.424 -4.486562e+00  8.872671e+00 -4.119516e+00  # Hw     SPCE
-     93      29    8 -0.848 -5.482064e+00  8.818732e+00 -4.197400e+00  # Ow     SPCE
-     94      29    7  0.424 -5.853896e+00  8.347230e+00 -3.397758e+00  # Hw     SPCE
-     95      30    7  0.424  8.438139e+00 -7.475445e+00  3.182280e+00  # Hw     SPCE
-     96      30    8 -0.848  8.011997e+00 -8.155102e+00  2.585230e+00  # Ow     SPCE
-     97      30    7  0.424  8.576514e+00 -8.980233e+00  2.563336e+00  # Hw     SPCE
-     98      31    7  0.424  1.740308e+00 -1.077866e+01 -1.140295e+01  # Hw     SPCE
-     99      31    8 -0.848  1.305169e+00 -9.878395e+00 -1.141643e+01  # Ow     SPCE
-    100      31    7  0.424  2.007449e+00 -9.168013e+00 -1.136994e+01  # Hw     SPCE
-    101      32    7  0.424 -5.331565e+00  6.966858e+00  1.490354e+00  # Hw     SPCE
-    102      32    8 -0.848 -5.759340e+00  7.456487e+00  7.305690e-01  # Ow     SPCE
-    103      32    7  0.424 -5.817183e+00  6.852829e+00 -6.457300e-02  # Hw     SPCE
-    104      33    7  0.424 -1.139751e+01 -1.876761e+00 -2.426850e-01  # Hw     SPCE
-    105      33    8 -0.848 -1.082253e+01 -1.370631e+00  4.001490e-01  # Ow     SPCE
-    106      33    7  0.424 -1.140074e+01 -9.138340e-01  1.076173e+00  # Hw     SPCE
-    107      34    7  0.424 -4.475513e+00  5.456767e+00  1.138509e+01  # Hw     SPCE
-    108      34    8 -0.848 -5.172396e+00  6.173782e+00  1.140072e+01  # Ow     SPCE
-    109      34    7  0.424 -5.596201e+00  6.246421e+00  1.049789e+01  # Hw     SPCE
-    110      35    7  0.424  4.880282e+00 -5.157470e-01 -3.577670e-01  # Hw     SPCE
-    111      35    8 -0.848  5.323972e+00 -1.630660e-01 -1.181633e+00  # Ow     SPCE
-    112      35    7  0.424  5.966166e+00 -8.447610e-01 -1.532174e+00  # Hw     SPCE
-    113      36    7  0.424  1.822236e+00 -5.522966e+00 -5.230312e+00  # Hw     SPCE
-    114      36    8 -0.848  1.335604e+00 -6.395615e+00 -5.271195e+00  # Ow     SPCE
-    115      36    7  0.424  1.969849e+00 -7.140892e+00 -5.065536e+00  # Hw     SPCE
-    116      37    7  0.424  5.918430e+00 -1.333435e+00  7.247587e+00  # Hw     SPCE
-    117      37    8 -0.848  6.392487e+00 -1.358371e+00  6.367445e+00  # Ow     SPCE
-    118      37    7  0.424  6.513981e+00 -4.257130e-01  6.027757e+00  # Hw     SPCE
-    119      38    7  0.424  2.622830e-01  2.966051e+00  5.043658e+00  # Hw     SPCE
-    120      38    8 -0.848  4.483850e-01  2.172986e+00  5.623670e+00  # Ow     SPCE
-    121      38    7  0.424  1.410884e+00  2.176946e+00  5.894926e+00  # Hw     SPCE
-    122      39    7  0.424 -2.061820e-01  1.134935e+01  8.296572e+00  # Hw     SPCE
-    123      39    8 -0.848 -3.037270e-01  1.036110e+01  8.414233e+00  # Ow     SPCE
-    124      39    7  0.424  6.015880e-01  9.944037e+00  8.494625e+00  # Hw     SPCE
-    125      40    7  0.424  6.605634e+00  3.283242e+00  1.140311e+01  # Hw     SPCE
-    126      40    8 -0.848  7.327993e+00  2.591724e+00  1.140333e+01  # Ow     SPCE
-    127      40    7  0.424  8.220739e+00  3.042284e+00  1.140376e+01  # Hw     SPCE
-    128      41    7  0.424 -1.130930e+01  8.870904e+00  9.997015e+00  # Hw     SPCE
-    129      41    8 -0.848 -1.140688e+01  9.755098e+00  1.045383e+01  # Ow     SPCE
-    130      41    7  0.424 -1.109940e+01  9.676084e+00  1.140210e+01  # Hw     SPCE
-    131      42    7  0.424 -1.115272e+01  1.100712e+01 -4.864632e+00  # Hw     SPCE
-    132      42    8 -0.848 -1.141559e+01  1.134117e+01 -5.769786e+00  # Ow     SPCE
-    133      42    7  0.424 -1.060104e+01  1.142436e+01 -6.343887e+00  # Hw     SPCE
-    134      43    7  0.424 -2.932548e+00  8.308430e+00  2.003450e-01  # Hw     SPCE
-    135      43    8 -0.848 -3.248567e+00  8.656108e+00 -6.824080e-01  # Ow     SPCE
-    136      43    7  0.424 -3.310091e+00  7.901165e+00 -1.335306e+00  # Hw     SPCE
-    137      44    7  0.424  1.681016e+00 -5.562530e-01 -1.084690e-01  # Hw     SPCE
-    138      44    8 -0.848  1.088702e+00  2.410750e-01  7.433000e-03  # Ow     SPCE
-    139      44    7  0.424  5.643790e-01  1.465910e-01  8.536940e-01  # Hw     SPCE
-    140      45    7  0.424  9.329970e-01 -1.451344e+00 -3.324401e+00  # Hw     SPCE
-    141      45    8 -0.848  6.172180e-01 -2.398890e+00 -3.275000e+00  # Ow     SPCE
-    142      45    7  0.424  8.237760e-01 -2.864361e+00 -4.135622e+00  # Hw     SPCE
-    143      46    7  0.424  9.203513e+00 -7.976756e+00  7.198379e+00  # Hw     SPCE
-    144      46    8 -0.848  9.373471e+00 -8.787157e+00  6.637697e+00  # Ow     SPCE
-    145      46    7  0.424  1.003975e+01 -8.566009e+00  5.925544e+00  # Hw     SPCE
-    146      47    7  0.424  1.140101e+01 -8.508140e-01  2.059205e+00  # Hw     SPCE
-    147      47    8 -0.848  1.084309e+01 -4.282700e-02  1.869781e+00  # Ow     SPCE
-    148      47    7  0.424  1.140125e+01  6.470310e-01  1.408754e+00  # Hw     SPCE
-    149      48    7  0.424 -1.522496e+00  3.411953e+00 -1.050807e+01  # Hw     SPCE
-    150      48    8 -0.848 -2.110269e+00  3.657653e+00 -9.737260e+00  # Ow     SPCE
-    151      48    7  0.424 -2.445209e+00  2.825635e+00 -9.295038e+00  # Hw     SPCE
-    152      49    7  0.424  1.123609e+01  9.913666e+00 -1.119003e+01  # Hw     SPCE
-    153      49    8 -0.848  1.140162e+01  8.946238e+00 -1.138157e+01  # Ow     SPCE
-    154      49    7  0.424  1.052985e+01  8.456790e+00 -1.140301e+01  # Hw     SPCE
-    155      50    7  0.424  8.253592e+00 -4.211863e+00 -3.738542e+00  # Hw     SPCE
-    156      50    8 -0.848  8.344063e+00 -3.904052e+00 -4.685678e+00  # Ow     SPCE
-    157      50    7  0.424  8.498441e+00 -2.916172e+00 -4.701796e+00  # Hw     SPCE
-    158      51    7  0.424 -1.687400e+00  1.140322e+01  3.709497e+00  # Hw     SPCE
-    159      51    8 -0.848 -8.525190e-01  1.131492e+01  4.252799e+00  # Ow     SPCE
-    160      51    7  0.424 -1.075753e+00  1.140272e+01  5.223602e+00  # Hw     SPCE
-    161      52    7  0.424 -2.522647e+00 -1.055825e+01  3.686360e+00  # Hw     SPCE
-    162      52    8 -0.848 -2.841774e+00 -9.630947e+00  3.490760e+00  # Ow     SPCE
-    163      52    7  0.424 -2.871980e+00 -9.490650e+00  2.501112e+00  # Hw     SPCE
-    164      53    7  0.424  8.628265e+00 -3.491343e+00 -7.643446e+00  # Hw     SPCE
-    165      53    8 -0.848  9.272438e+00 -4.067126e+00 -8.146948e+00  # Ow     SPCE
-    166      53    7  0.424  8.781191e+00 -4.833290e+00 -8.561278e+00  # Hw     SPCE
-    167      54    7  0.424  5.885819e+00 -6.066228e+00  2.247745e+00  # Hw     SPCE
-    168      54    8 -0.848  5.111465e+00 -5.567125e+00  2.636683e+00  # Ow     SPCE
-    169      54    7  0.424  4.332811e+00 -6.186341e+00  2.738015e+00  # Hw     SPCE
-    170      55    7  0.424  1.011345e+01  8.909319e+00 -8.844580e-01  # Hw     SPCE
-    171      55    8 -0.848  9.365055e+00  8.929655e+00 -2.215100e-01  # Ow     SPCE
-    172      55    7  0.424  9.044076e+00  7.997771e+00 -5.249800e-02  # Hw     SPCE
-    173      56    7  0.424 -5.480493e+00  9.095182e+00  8.482681e+00  # Hw     SPCE
-    174      56    8 -0.848 -4.841425e+00  8.326103e+00  8.472243e+00  # Ow     SPCE
-    175      56    7  0.424 -3.903889e+00  8.671156e+00  8.516575e+00  # Hw     SPCE
-    176      57    7  0.424 -1.128323e+01 -6.560067e+00 -1.165832e+00  # Hw     SPCE
-    177      57    8 -0.848 -1.142291e+01 -5.819706e+00 -5.082950e-01  # Ow     SPCE
-    178      57    7  0.424 -1.073411e+01 -5.109660e+00 -6.545480e-01  # Hw     SPCE
-    179      58    7  0.424 -5.626520e+00 -1.062609e+01  3.994191e+00  # Hw     SPCE
-    180      58    8 -0.848 -6.136604e+00 -1.140745e+01  4.353758e+00  # Ow     SPCE
-    181      58    7  0.424 -6.966622e+00 -1.108332e+01  4.807637e+00  # Hw     SPCE
-    182      59    7  0.424  9.268992e+00  4.327242e+00 -8.603075e+00  # Hw     SPCE
-    183      59    8 -0.848  9.101045e+00  3.701130e+00 -9.364507e+00  # Ow     SPCE
-    184      59    7  0.424  8.859947e+00  2.798827e+00 -9.007126e+00  # Hw     SPCE
-    185      60    7  0.424  2.127626e+00  5.194270e-01 -1.140003e+01  # Hw     SPCE
-    186      60    8 -0.848  1.407401e+00  1.211074e+00 -1.134617e+01  # Ow     SPCE
-    187      60    7  0.424  5.584640e-01  7.846580e-01 -1.103396e+01  # Hw     SPCE
-    188      61    7  0.424 -4.029687e+00  1.143868e+01  9.664183e+00  # Hw     SPCE
-    189      61    8 -0.848 -3.042501e+00  1.136324e+01  9.523566e+00  # Ow     SPCE
-    190      61    7  0.424 -2.647565e+00  1.078392e+01  1.023660e+01  # Hw     SPCE
-    191      62    7  0.424  4.304507e+00  8.034891e+00  8.643466e+00  # Hw     SPCE
-    192      62    8 -0.848  3.972813e+00  8.975847e+00  8.575783e+00  # Ow     SPCE
-    193      62    7  0.424  4.751680e+00  9.601802e+00  8.536455e+00  # Hw     SPCE
-    194      63    7  0.424  6.885458e+00 -3.917752e+00  1.139871e+01  # Hw     SPCE
-    195      63    8 -0.848  6.414800e+00 -3.035533e+00  1.138563e+01  # Ow     SPCE
-    196      63    7  0.424  6.362237e+00 -2.699703e+00  1.044518e+01  # Hw     SPCE
-    197      64    7  0.424  8.867224e+00  1.625983e+00  1.367050e-01  # Hw     SPCE
-    198      64    8 -0.848  7.952155e+00  1.226596e+00  1.927230e-01  # Ow     SPCE
-    199      64    7  0.424  7.982003e+00  4.031120e-01  7.592760e-01  # Hw     SPCE
-    200      65    7  0.424  2.324743e+00  4.021936e+00 -3.029916e+00  # Hw     SPCE
-    201      65    8 -0.848  1.656121e+00  4.764557e+00 -3.068098e+00  # Ow     SPCE
-    202      65    7  0.424  2.075386e+00  5.569268e+00 -3.488402e+00  # Hw     SPCE
-    203      66    7  0.424 -1.402256e+00  5.640411e+00  8.590696e+00  # Hw     SPCE
-    204      66    8 -0.848 -7.926830e-01  4.946308e+00  8.207758e+00  # Ow     SPCE
-    205      66    7  0.424 -9.475130e-01  4.873703e+00  7.222488e+00  # Hw     SPCE
-    206      67    7  0.424 -8.597534e+00 -7.929908e+00 -5.625810e-01  # Hw     SPCE
-    207      67    8 -0.848 -8.372057e+00 -6.955660e+00 -5.625730e-01  # Ow     SPCE
-    208      67    7  0.424 -7.454531e+00 -6.825890e+00 -1.866650e-01  # Hw     SPCE
-    209      68    7  0.424  4.567280e+00  6.844150e+00 -1.139738e+01  # Hw     SPCE
-    210      68    8 -0.848  5.256024e+00  7.569011e+00 -1.141175e+01  # Ow     SPCE
-    211      68    7  0.424  4.836267e+00  8.433183e+00 -1.113424e+01  # Hw     SPCE
-    212      69    7  0.424 -8.667572e+00 -6.681391e+00  8.899998e+00  # Hw     SPCE
-    213      69    8 -0.848 -8.530187e+00 -6.506196e+00  7.925097e+00  # Ow     SPCE
-    214      69    7  0.424 -7.999981e+00 -7.253035e+00  7.523708e+00  # Hw     SPCE
-    215      70    7  0.424  7.712053e+00  1.048791e+00 -3.069743e+00  # Hw     SPCE
-    216      70    8 -0.848  7.563298e+00  2.037511e+00 -3.052328e+00  # Ow     SPCE
-    217      70    7  0.424  8.445827e+00  2.506902e+00 -3.023749e+00  # Hw     SPCE
-    218      71    7  0.424  4.614923e+00  4.784169e+00  4.245230e+00  # Hw     SPCE
-    219      71    8 -0.848  3.857855e+00  4.234323e+00  4.598101e+00  # Ow     SPCE
-    220      71    7  0.424  3.038032e+00  4.802515e+00  4.669145e+00  # Hw     SPCE
-    221      72    7  0.424  2.759807e+00  3.839930e+00  1.140708e+01  # Hw     SPCE
-    222      72    8 -0.848  2.282866e+00  4.717707e+00  1.136198e+01  # Ow     SPCE
-    223      72    7  0.424  1.295319e+00  4.560515e+00  1.135554e+01  # Hw     SPCE
-    224      73    7  0.424  8.833846e+00 -1.672900e+00 -1.231694e+00  # Hw     SPCE
-    225      73    8 -0.848  9.396582e+00 -9.057420e-01 -1.539582e+00  # Ow     SPCE
-    226      73    7  0.424  1.020332e+01 -8.279420e-01 -9.538140e-01  # Hw     SPCE
-    227      74    7  0.424 -8.809018e+00  6.782993e+00 -2.694100e-01  # Hw     SPCE
-    228      74    8 -0.848 -8.673015e+00  5.964389e+00  2.886140e-01  # Ow     SPCE
-    229      74    7  0.424 -8.453168e+00  6.233030e+00  1.226430e+00  # Hw     SPCE
-    230      75    7  0.424  6.665777e+00 -1.140461e+01 -1.564886e+00  # Hw     SPCE
-    231      75    8 -0.848  6.705476e+00 -1.126958e+01 -2.554933e+00  # Ow     SPCE
-    232      75    7  0.424  5.791796e+00 -1.138652e+01 -2.944181e+00  # Hw     SPCE
-    233      76    7  0.424  3.582879e+00 -4.117618e+00  6.727900e-02  # Hw     SPCE
-    234      76    8 -0.848  3.393551e+00 -3.484526e+00 -6.832870e-01  # Ow     SPCE
-    235      76    7  0.424  2.433213e+00 -3.562594e+00 -9.509750e-01  # Hw     SPCE
-    236      77    7  0.424 -4.729555e+00  1.048442e+01  5.514249e+00  # Hw     SPCE
-    237      77    8 -0.848 -4.260954e+00  1.134497e+01  5.713904e+00  # Ow     SPCE
-    238      77    7  0.424 -3.959848e+00  1.134709e+01  6.667492e+00  # Hw     SPCE
-    239      78    7  0.424  2.521543e+00 -2.393932e+00  2.528460e+00  # Hw     SPCE
-    240      78    8 -0.848  1.526142e+00 -2.484391e+00  2.559965e+00  # Ow     SPCE
-    241      78    7  0.424  1.237752e+00 -3.212317e+00  1.937909e+00  # Hw     SPCE
-    242      79    7  0.424  1.140097e+01  1.860399e+00 -7.243372e+00  # Hw     SPCE
-    243      79    8 -0.848  1.084741e+01  2.548720e+00 -6.774552e+00  # Ow     SPCE
-    244      79    7  0.424  1.140019e+01  3.000624e+00 -6.074393e+00  # Hw     SPCE
-    245      80    7  0.424 -1.139928e+01  5.142933e+00  1.309217e+00  # Hw     SPCE
-    246      80    8 -0.848 -1.138251e+01  5.984825e+00  1.848603e+00  # Ow     SPCE
-    247      80    7  0.424 -1.140353e+01  6.774225e+00  1.235083e+00  # Hw     SPCE
-    248      81    7  0.424  2.205056e+00  1.140821e+01  5.162945e+00  # Hw     SPCE
-    249      81    8 -0.848  1.857558e+00  1.120005e+01  6.077228e+00  # Ow     SPCE
-    250      81    7  0.424  2.563632e+00  1.140167e+01  6.756057e+00  # Hw     SPCE
-    251      82    7  0.424 -1.007522e+01  7.389570e-01  1.140391e+01  # Hw     SPCE
-    252      82    8 -0.848 -9.347609e+00  5.309000e-02  1.139111e+01  # Ow     SPCE
-    253      82    7  0.424 -8.458402e+00  5.105570e-01  1.138520e+01  # Hw     SPCE
-    254      83    7  0.424 -4.811108e+00  1.137182e+01 -7.142792e+00  # Hw     SPCE
-    255      83    8 -0.848 -4.635756e+00  1.055720e+01 -7.695654e+00  # Ow     SPCE
-    256      83    7  0.424 -4.418556e+00  9.787429e+00 -7.095429e+00  # Hw     SPCE
-    257      84    7  0.424  5.821749e+00 -8.213888e+00 -3.627594e+00  # Hw     SPCE
-    258      84    8 -0.848  6.219210e+00 -7.370034e+00 -3.267129e+00  # Ow     SPCE
-    259      84    7  0.424  6.486292e+00 -6.776530e+00 -4.026352e+00  # Hw     SPCE
-    260      85    7  0.424  5.845073e+00 -1.330315e+00  3.059232e+00  # Hw     SPCE
-    261      85    8 -0.848  6.241015e+00 -1.811623e+00  2.277201e+00  # Ow     SPCE
-    262      85    7  0.424  5.721905e+00 -2.648427e+00  2.103180e+00  # Hw     SPCE
-    263      86    7  0.424 -1.140428e+01  1.072535e+01  6.264295e+00  # Hw     SPCE
-    264      86    8 -0.848 -1.134871e+01  1.027187e+01  7.153832e+00  # Ow     SPCE
-    265      86    7  0.424 -1.140064e+01  9.281335e+00  7.026820e+00  # Hw     SPCE
-    266      87    7  0.424 -8.963015e+00  1.140073e+01 -9.124340e+00  # Hw     SPCE
-    267      87    8 -0.848 -8.355510e+00  1.135698e+01 -8.331230e+00  # Ow     SPCE
-    268      87    7  0.424 -7.407534e+00  1.128411e+01 -8.641118e+00  # Hw     SPCE
-    269      88    7  0.424  8.656283e+00  1.140107e+01 -3.406851e+00  # Hw     SPCE
-    270      88    8 -0.848  8.556863e+00  1.084631e+01 -2.580803e+00  # Ow     SPCE
-    271      88    7  0.424  8.724941e+00  1.141467e+01 -1.775371e+00  # Hw     SPCE
-    272      89    7  0.424 -3.040238e+00 -8.700325e+00  8.907008e+00  # Hw     SPCE
-    273      89    8 -0.848 -2.482889e+00 -7.870406e+00  8.882605e+00  # Ow     SPCE
-    274      89    7  0.424 -3.079790e+00 -7.068118e+00  8.876030e+00  # Hw     SPCE
-    275      90    7  0.424 -1.566746e+00 -1.140712e+01 -4.791644e+00  # Hw     SPCE
-    276      90    8 -0.848 -1.005382e+00 -1.137747e+01 -5.618681e+00  # Ow     SPCE
-    277      90    7  0.424 -3.806400e-02 -1.139573e+01 -5.365774e+00  # Hw     SPCE
-    278      91    7  0.424 -3.797317e+00  4.732039e+00 -1.368283e+00  # Hw     SPCE
-    279      91    8 -0.848 -3.907260e+00  4.563005e+00 -3.888240e-01  # Ow     SPCE
-    280      91    7  0.424 -3.141308e+00  4.971155e+00  1.078950e-01  # Hw     SPCE
-    281      92    7  0.424 -1.835789e+00 -8.223190e+00 -2.467070e-01  # Hw     SPCE
-    282      92    8 -0.848 -1.623631e+00 -7.339584e+00  1.707010e-01  # Ow     SPCE
-    283      92    7  0.424 -2.295669e+00 -6.660981e+00 -1.257170e-01  # Hw     SPCE
-    284      93    7  0.424 -1.140073e+01 -7.908500e+00  5.815195e+00  # Hw     SPCE
-    285      93    8 -0.848 -1.044465e+01 -7.710900e+00  5.598681e+00  # Ow     SPCE
-    286      93    7  0.424 -1.004938e+01 -8.482566e+00  5.100394e+00  # Hw     SPCE
-    287      94    7  0.424  2.881389e+00  8.545725e+00  4.574339e+00  # Hw     SPCE
-    288      94    8 -0.848  3.850588e+00  8.782446e+00  4.642277e+00  # Ow     SPCE
-    289      94    7  0.424  4.055764e+00  9.083140e+00  5.573666e+00  # Hw     SPCE
-    290      95    7  0.424 -9.178860e-01 -1.148766e+01 -1.020884e+01  # Hw     SPCE
-    291      95    8 -0.848 -5.486310e-01 -1.115568e+01 -9.340828e+00  # Ow     SPCE
-    292      95    7  0.424 -1.205316e+00 -1.133595e+01 -8.608526e+00  # Hw     SPCE
-    293      96    7  0.424  1.103847e+01  1.140077e+01 -8.510043e+00  # Hw     SPCE
-    294      96    8 -0.848  1.140134e+01  1.085673e+01 -7.753505e+00  # Ow     SPCE
-    295      96    7  0.424  1.138455e+01  1.140006e+01 -6.914156e+00  # Hw     SPCE
-    296      97    7  0.424 -1.139547e+01  4.502368e+00  7.532421e+00  # Hw     SPCE
-    297      97    8 -0.848 -1.113358e+01  5.465440e+00  7.469939e+00  # Ow     SPCE
-    298      97    7  0.424 -1.140353e+01  5.939324e+00  8.308126e+00  # Hw     SPCE
-    299      98    7  0.424 -2.183756e+00 -5.940906e+00  3.018787e+00  # Hw     SPCE
-    300      98    8 -0.848 -1.349890e+00 -5.389021e+00  3.028333e+00  # Ow     SPCE
-    301      98    7  0.424 -1.592355e+00 -4.418983e+00  3.043747e+00  # Hw     SPCE
-    302      99    7  0.424  9.774563e+00 -1.140180e+01  3.867108e+00  # Hw     SPCE
-    303      99    8 -0.848  1.058926e+01 -1.082407e+01  3.817166e+00  # Ow     SPCE
-    304      99    7  0.424  1.140559e+01 -1.140088e+01  3.787381e+00  # Hw     SPCE
-    305     100    7  0.424  8.791055e+00  1.372933e+00  8.289670e+00  # Hw     SPCE
-    306     100    8 -0.848  9.287917e+00  1.657169e+00  7.469707e+00  # Ow     SPCE
-    307     100    7  0.424  8.713140e+00  1.511580e+00  6.664453e+00  # Hw     SPCE
-    308     101    7  0.424  5.758939e+00  1.026390e+01  1.104060e+00  # Hw     SPCE
-    309     101    8 -0.848  6.746519e+00  1.019001e+01  9.654050e-01  # Ow     SPCE
-    310     101    7  0.424  7.139818e+00  1.110498e+01  8.752020e-01  # Hw     SPCE
-    311     102    7  0.424  7.185604e+00  2.069223e+00 -1.138678e+01  # Hw     SPCE
-    312     102    8 -0.848  7.449024e+00  1.104568e+00 -1.139390e+01  # Ow     SPCE
-    313     102    7  0.424  8.446336e+00  1.031409e+00 -1.139777e+01  # Hw     SPCE
-    314     103    7  0.424 -6.759130e-01 -8.544124e+00 -4.691232e+00  # Hw     SPCE
-    315     103    8 -0.848 -1.417256e+00 -7.880582e+00 -4.791848e+00  # Ow     SPCE
-    316     103    7  0.424 -1.597149e+00 -7.726565e+00 -5.763401e+00  # Hw     SPCE
-    317     104    7  0.424 -1.140036e+01  1.140069e+01  1.540258e+00  # Hw     SPCE
-    318     104    8 -0.848 -1.083534e+01  1.057893e+01  1.614184e+00  # Ow     SPCE
-    319     104    7  0.424 -1.140026e+01  9.770179e+00  1.450516e+00  # Hw     SPCE
-    320     105    7  0.424 -5.237003e+00  1.140109e+01 -2.690652e+00  # Hw     SPCE
-    321     105    8 -0.848 -5.432184e+00  1.134505e+01 -1.711487e+00  # Ow     SPCE
-    322     105    7  0.424 -4.576238e+00  1.139979e+01 -1.197329e+00  # Hw     SPCE
-    323     106    7  0.424 -3.841830e-01  1.127716e+01 -7.042278e+00  # Hw     SPCE
-    324     106    8 -0.848 -1.026907e+00  1.141237e+01 -7.796348e+00  # Ow     SPCE
-    325     106    7  0.424 -1.640860e+00  1.062530e+01 -7.856204e+00  # Hw     SPCE
-    326     107    7  0.424  1.117275e+01  1.173540e+00 -1.015432e+01  # Hw     SPCE
-    327     107    8 -0.848  1.140663e+01  2.105447e+00 -1.043153e+01  # Ow     SPCE
-    328     107    7  0.424  1.119753e+01  2.226965e+00 -1.140184e+01  # Hw     SPCE
-    329     108    7  0.424 -2.646819e+00  1.116672e+01 -5.076054e+00  # Hw     SPCE
-    330     108    8 -0.848 -2.442868e+00  1.140035e+01 -4.125359e+00  # Ow     SPCE
-    331     108    7  0.424 -1.452436e+00  1.140086e+01 -3.987361e+00  # Hw     SPCE
-    332     109    7  0.424 -6.071565e+00 -8.368939e+00 -8.734051e+00  # Hw     SPCE
-    333     109    8 -0.848 -5.360898e+00 -7.895971e+00 -8.213232e+00  # Ow     SPCE
-    334     109    7  0.424 -5.350459e+00 -6.928517e+00 -8.466064e+00  # Hw     SPCE
-    335     110    7  0.424  2.584912e+00 -4.964300e-02  8.360231e+00  # Hw     SPCE
-    336     110    8 -0.848  1.603511e+00 -2.254820e-01  8.283202e+00  # Ow     SPCE
-    337     110    7  0.424  1.355566e+00 -9.950070e-01  8.871720e+00  # Hw     SPCE
-    338     111    7  0.424  3.019196e+00  4.265140e+00  8.449083e+00  # Hw     SPCE
-    339     111    8 -0.848  2.676485e+00  3.325702e+00  8.451286e+00  # Ow     SPCE
-    340     111    7  0.424  1.696369e+00  3.328917e+00  8.649686e+00  # Hw     SPCE
-    341     112    7  0.424 -1.071597e+01  8.695324e+00  4.165901e+00  # Hw     SPCE
-    342     112    8 -0.848 -1.085503e+01  7.712547e+00  4.287602e+00  # Ow     SPCE
-    343     112    7  0.424 -9.969162e+00  7.248641e+00  4.292421e+00  # Hw     SPCE
-    344     113    7  0.424 -2.646323e+00  6.489350e+00  2.809418e+00  # Hw     SPCE
-    345     113    8 -0.848 -1.877108e+00  5.853213e+00  2.869732e+00  # Ow     SPCE
-    346     113    7  0.424 -2.216095e+00  4.941263e+00  3.100890e+00  # Hw     SPCE
-    347     114    7  0.424  1.283676e+00 -8.313519e+00  7.461920e+00  # Hw     SPCE
-    348     114    8 -0.848  1.878248e+00 -7.916691e+00  6.762626e+00  # Ow     SPCE
-    349     114    7  0.424  2.470819e+00 -7.228086e+00  7.180576e+00  # Hw     SPCE
-    350     115    7  0.424  1.140220e+01  5.356861e+00 -7.393000e-02  # Hw     SPCE
-    351     115    8 -0.848  1.139409e+01  6.212659e+00 -5.911770e-01  # Ow     SPCE
-    352     115    7  0.424  1.135838e+01  6.010292e+00 -1.569836e+00  # Hw     SPCE
-    353     116    7  0.424 -5.536243e+00 -3.070481e+00 -1.140277e+01  # Hw     SPCE
-    354     116    8 -0.848 -5.211725e+00 -2.124602e+00 -1.140300e+01  # Ow     SPCE
-    355     116    7  0.424 -5.995344e+00 -1.503368e+00 -1.139987e+01  # Hw     SPCE
-    356     117    7  0.424 -4.976401e+00  1.139623e+01  2.564946e+00  # Hw     SPCE
-    357     117    8 -0.848 -4.922723e+00  1.049027e+01  2.144993e+00  # Ow     SPCE
-    358     117    7  0.424 -4.219421e+00  9.949906e+00  2.606915e+00  # Hw     SPCE
-    359     118    7  0.424 -8.278508e+00  1.140044e+01 -4.101258e+00  # Hw     SPCE
-    360     118    8 -0.848 -7.894705e+00  1.084514e+01 -4.839046e+00  # Ow     SPCE
-    361     118    7  0.424 -7.197262e+00  1.137215e+01 -5.324668e+00  # Hw     SPCE
-    362     119    7  0.424 -5.573152e+00  2.219964e+00 -1.139692e+01  # Hw     SPCE
-    363     119    8 -0.848 -4.992604e+00  3.026214e+00 -1.128323e+01  # Ow     SPCE
-    364     119    7  0.424 -5.547932e+00  3.794656e+00 -1.096526e+01  # Hw     SPCE
-    365     120    7  0.424  1.139558e+01  3.074441e+00 -2.756693e+00  # Hw     SPCE
-    366     120    8 -0.848  1.118460e+01  2.786449e+00 -1.822590e+00  # Ow     SPCE
-    367     120    7  0.424  1.139889e+01  1.815431e+00 -1.716737e+00  # Hw     SPCE
-    368     121    7  0.424 -1.104613e+01 -7.382193e+00 -4.768919e+00  # Hw     SPCE
-    369     121    8 -0.848 -1.140968e+01 -6.499420e+00 -4.471349e+00  # Ow     SPCE
-    370     121    7  0.424 -1.068108e+01 -5.967071e+00 -4.040365e+00  # Hw     SPCE
-    371     122    7  0.424  2.827064e+00 -1.140152e+01 -1.255990e-01  # Hw     SPCE
-    372     122    8 -0.848  3.564902e+00 -1.129575e+01 -7.922370e-01  # Ow     SPCE
-    373     122    7  0.424  3.328604e+00 -1.057028e+01 -1.438657e+00  # Hw     SPCE
-    374     123    7  0.424  1.035760e-01  8.373788e+00 -6.466630e+00  # Hw     SPCE
-    375     123    8 -0.848  1.089575e+00  8.207037e+00 -6.466056e+00  # Ow     SPCE
-    376     123    7  0.424  1.575435e+00  9.081067e+00 -6.462724e+00  # Hw     SPCE
-    377     124    7  0.424 -7.505295e+00 -2.719410e-01 -9.066700e-02  # Hw     SPCE
-    378     124    8 -0.848 -7.411891e+00 -1.100775e+00  4.609760e-01  # Ow     SPCE
-    379     124    7  0.424 -6.527834e+00 -1.528574e+00  2.727450e-01  # Hw     SPCE
-    380     125    7  0.424  3.068220e-01 -3.790022e+00  8.579349e+00  # Hw     SPCE
-    381     125    8 -0.848 -2.148180e-01 -4.639512e+00  8.500234e+00  # Ow     SPCE
-    382     125    7  0.424  4.149210e-01 -5.408054e+00  8.387215e+00  # Hw     SPCE
-    383     126    7  0.424 -8.518890e-01 -1.045087e+01  7.842724e+00  # Hw     SPCE
-    384     126    8 -0.848 -1.360750e+00 -1.125793e+01  7.543188e+00  # Ow     SPCE
-    385     126    7  0.424 -1.773072e+00 -1.107938e+01  6.649818e+00  # Hw     SPCE
-    386     127    7  0.424 -2.370952e+00  6.339937e+00 -8.430393e+00  # Hw     SPCE
-    387     127    8 -0.848 -1.530509e+00  6.878325e+00 -8.491990e+00  # Ow     SPCE
-    388     127    7  0.424 -1.744578e+00  7.792086e+00 -8.837266e+00  # Hw     SPCE
-    389     128    7  0.424  1.140085e+01 -1.140059e+01  1.139990e+01  # Hw     SPCE
-    390     128    8 -0.848  1.084014e+01 -1.057258e+01  1.139988e+01  # Ow     SPCE
-    391     128    7  0.424  9.872586e+00 -1.082525e+01  1.139983e+01  # Hw     SPCE
-    392     129    7  0.424  3.447798e+00  3.440664e+00 -1.132084e+01  # Hw     SPCE
-    393     129    8 -0.848  3.036412e+00  4.294712e+00 -1.100247e+01  # Ow     SPCE
-    394     129    7  0.424  2.123795e+00  4.393292e+00 -1.139922e+01  # Hw     SPCE
-    395     130    7  0.424 -1.131972e+01 -1.016931e+01 -2.053470e-01  # Hw     SPCE
-    396     130    8 -0.848 -1.140292e+01 -1.034768e+01 -1.185787e+00  # Ow     SPCE
-    397     130    7  0.424 -1.119980e+01 -9.511428e+00 -1.695125e+00  # Hw     SPCE
-    398     131    7  0.424 -8.571475e+00  8.973702e+00 -1.127116e+01  # Hw     SPCE
-    399     131    8 -0.848 -8.529591e+00  8.190626e+00 -1.065064e+01  # Ow     SPCE
-    400     131    7  0.424 -8.843154e+00  8.467868e+00 -9.742449e+00  # Hw     SPCE
-    401     132    7  0.424 -7.354856e+00  1.731842e+00 -9.013785e+00  # Hw     SPCE
-    402     132    8 -0.848 -8.148780e+00  2.192748e+00 -8.617235e+00  # Ow     SPCE
-    403     132    7  0.424 -8.929717e+00  1.568145e+00 -8.614230e+00  # Hw     SPCE
-    404     133    7  0.424  6.318644e+00 -8.508302e+00  5.035879e+00  # Hw     SPCE
-    405     133    8 -0.848  5.754351e+00 -8.463802e+00  5.860253e+00  # Ow     SPCE
-    406     133    7  0.424  4.811014e+00 -8.249070e+00  5.607260e+00  # Hw     SPCE
-    407     134    7  0.424  4.833927e+00 -5.046849e+00  5.577195e+00  # Hw     SPCE
-    408     134    8 -0.848  4.955537e+00 -4.063687e+00  5.713589e+00  # Ow     SPCE
-    409     134    7  0.424  4.764954e+00 -3.582396e+00  4.857997e+00  # Hw     SPCE
-    410     135    7  0.424  1.132612e+01 -1.108282e+01  6.930767e+00  # Hw     SPCE
-    411     135    8 -0.848  1.139238e+01 -1.140009e+01  7.876786e+00  # Ow     SPCE
-    412     135    7  0.424  1.048514e+01 -1.138657e+01  8.297193e+00  # Hw     SPCE
-    413     136    7  0.424 -3.982647e+00 -1.140088e+01 -7.490385e+00  # Hw     SPCE
-    414     136    8 -0.848 -4.493408e+00 -1.094876e+01 -8.221627e+00  # Ow     SPCE
-    415     136    7  0.424 -5.445539e+00 -1.125375e+01 -8.200968e+00  # Hw     SPCE
-    416     137    7  0.424 -3.332489e+00 -8.635742e+00 -1.140209e+01  # Hw     SPCE
-    417     137    8 -0.848 -2.604033e+00 -9.320730e+00 -1.141402e+01  # Ow     SPCE
-    418     137    7  0.424 -1.715378e+00 -8.862186e+00 -1.141942e+01  # Hw     SPCE
-    419     138    7  0.424 -6.970407e+00  1.140411e+01  7.279794e+00  # Hw     SPCE
-    420     138    8 -0.848 -7.694561e+00  1.101209e+01  6.712413e+00  # Ow     SPCE
-    421     138    7  0.424 -8.575673e+00  1.140185e+01  6.980222e+00  # Hw     SPCE
-    422     139    7  0.424  9.908737e+00  7.216077e+00 -7.637308e+00  # Hw     SPCE
-    423     139    8 -0.848  1.055135e+01  7.980654e+00 -7.687021e+00  # Ow     SPCE
-    424     139    7  0.424  1.139654e+01  7.737163e+00 -7.211248e+00  # Hw     SPCE
-    425     140    7  0.424 -8.331791e+00 -1.019230e+01 -7.982181e+00  # Hw     SPCE
-    426     140    8 -0.848 -8.439124e+00 -1.118592e+01 -8.016768e+00  # Ow     SPCE
-    427     140    7  0.424 -9.390650e+00 -1.141130e+01 -8.226052e+00  # Hw     SPCE
-    428     141    7  0.424 -8.546238e+00 -1.140920e+01  2.278304e+00  # Hw     SPCE
-    429     141    8 -0.848 -9.360980e+00 -1.122084e+01  2.826681e+00  # Ow     SPCE
-    430     141    7  0.424 -1.017920e+01 -1.140107e+01  2.280753e+00  # Hw     SPCE
-    431     142    7  0.424 -7.737819e+00  1.139302e+01  3.737247e+00  # Hw     SPCE
-    432     142    8 -0.848 -8.605399e+00  1.091689e+01  3.593701e+00  # Ow     SPCE
-    433     142    7  0.424 -9.334726e+00  1.139962e+01  4.078525e+00  # Hw     SPCE
-    434     143    7  0.424 -9.568661e+00 -1.497916e+00  8.833282e+00  # Hw     SPCE
-    435     143    8 -0.848 -1.030372e+01 -1.046940e+00  8.327012e+00  # Ow     SPCE
-    436     143    7  0.424 -1.100856e+01 -7.391940e-01  8.966144e+00  # Hw     SPCE
-    437     144    7  0.424 -5.365165e+00  3.687853e+00 -7.796412e+00  # Hw     SPCE
-    438     144    8 -0.848 -4.893599e+00  4.506049e+00 -8.125321e+00  # Ow     SPCE
-    439     144    7  0.424 -5.554743e+00  5.246925e+00 -8.243603e+00  # Hw     SPCE
-    440     145    7  0.424 -7.514444e+00 -1.140298e+01 -5.171239e+00  # Hw     SPCE
-    441     145    8 -0.848 -6.633588e+00 -1.096237e+01 -4.998160e+00  # Ow     SPCE
-    442     145    7  0.424 -6.188538e+00 -1.140207e+01 -4.218035e+00  # Hw     SPCE
-    443     146    7  0.424  3.358604e+00 -9.679147e+00  2.795786e+00  # Hw     SPCE
-    444     146    8 -0.848  3.273815e+00 -1.046969e+01  3.402295e+00  # Ow     SPCE
-    445     146    7  0.424  3.103298e+00 -1.129086e+01  2.857680e+00  # Hw     SPCE
-    446     147    7  0.424 -3.615770e+00  5.871663e+00  5.580603e+00  # Hw     SPCE
-    447     147    8 -0.848 -4.042703e+00  6.504940e+00  6.226117e+00  # Ow     SPCE
-    448     147    7  0.424 -4.662915e+00  7.115350e+00  5.733434e+00  # Hw     SPCE
-    449     148    7  0.424 -1.139508e+01  1.085272e+00 -1.834611e+00  # Hw     SPCE
-    450     148    8 -0.848 -1.130565e+01  2.069912e+00 -1.984569e+00  # Ow     SPCE
-    451     148    7  0.424 -1.139771e+01  2.268171e+00 -2.960385e+00  # Hw     SPCE
-    452     149    7  0.424  1.046636e+00 -7.626163e+00  3.510153e+00  # Hw     SPCE
-    453     149    8 -0.848  1.188830e-01 -7.979151e+00  3.389018e+00  # Ow     SPCE
-    454     149    7  0.424 -1.122020e-01 -8.578944e+00  4.155078e+00  # Hw     SPCE
-    455     150    7  0.424  4.369640e-01 -1.044603e+01  1.420943e+00  # Hw     SPCE
-    456     150    8 -0.848  1.147700e-01 -1.139123e+01  1.368081e+00  # Ow     SPCE
-    457     150    7  0.424 -8.839710e-01 -1.140067e+01  1.318825e+00  # Hw     SPCE
-    458     151    7  0.424 -3.374983e+00  5.819060e+00 -1.138932e+01  # Hw     SPCE
-    459     151    8 -0.848 -2.743912e+00  6.594727e+00 -1.139882e+01  # Ow     SPCE
-    460     151    7  0.424 -1.802347e+00  6.258216e+00 -1.141347e+01  # Hw     SPCE
-    461     152    7  0.424  3.216545e+00  8.656630e-01 -3.254260e+00  # Hw     SPCE
-    462     152    8 -0.848  3.776840e+00  1.066360e+00 -4.057872e+00  # Ow     SPCE
-    463     152    7  0.424  4.490036e+00  1.722598e+00 -3.811494e+00  # Hw     SPCE
-    464     153    7  0.424 -9.000061e+00  7.571897e+00  7.566441e+00  # Hw     SPCE
-    465     153    8 -0.848 -8.025996e+00  7.681574e+00  7.764353e+00  # Ow     SPCE
-    466     153    7  0.424 -7.631938e+00  6.793528e+00  8.001190e+00  # Hw     SPCE
-    467     154    7  0.424 -1.140078e+01 -4.716466e+00  5.369717e+00  # Hw     SPCE
-    468     154    8 -0.848 -1.082647e+01 -3.898272e+00  5.396622e+00  # Ow     SPCE
-    469     154    7  0.424 -1.140193e+01 -3.091342e+00  5.529710e+00  # Hw     SPCE
-    470     155    7  0.424 -8.888606e+00 -1.121521e+01 -1.140098e+01  # Hw     SPCE
-    471     155    8 -0.848 -9.362375e+00 -1.040666e+01 -1.105199e+01  # Ow     SPCE
-    472     155    7  0.424 -8.917318e+00 -9.582480e+00 -1.140221e+01  # Hw     SPCE
-    473     156    7  0.424 -7.642900e+00  3.823882e+00  8.427046e+00  # Hw     SPCE
-    474     156    8 -0.848 -8.638859e+00  3.734186e+00  8.431555e+00  # Ow     SPCE
-    475     156    7  0.424 -8.887150e+00  2.784784e+00  8.623880e+00  # Hw     SPCE
-    476     157    7  0.424  5.031678e+00  1.141447e+01 -1.140228e+01  # Hw     SPCE
-    477     157    8 -0.848  5.848206e+00  1.136582e+01 -1.082703e+01  # Ow     SPCE
-    478     157    7  0.424  6.664605e+00  1.140133e+01 -1.140343e+01  # Hw     SPCE
-    479     158    7  0.424  1.122345e+01  8.644385e+00 -3.787149e+00  # Hw     SPCE
-    480     158    8 -0.848  1.138416e+01  9.585957e+00 -4.083141e+00  # Ow     SPCE
-    481     158    7  0.424  1.139738e+01  1.018854e+01 -3.285195e+00  # Hw     SPCE
-    482     159    7  0.424 -6.252389e+00  1.140121e+01 -1.140701e+01  # Hw     SPCE
-    483     159    8 -0.848 -5.541583e+00  1.082414e+01 -1.100483e+01  # Ow     SPCE
-    484     159    7  0.424 -4.852454e+00  1.140102e+01 -1.056630e+01  # Hw     SPCE
-    485     160    7  0.424  7.110045e+00 -1.139027e+01  1.037654e+01  # Hw     SPCE
-    486     160    8 -0.848  7.122241e+00 -1.123358e+01  9.388967e+00  # Ow     SPCE
-    487     160    7  0.424  7.484643e+00 -1.032076e+01  9.200758e+00  # Hw     SPCE
-    488     161    7  0.424  3.957193e+00 -3.206309e+00  8.528674e+00  # Hw     SPCE
-    489     161    8 -0.848  3.409210e+00 -4.042502e+00  8.506361e+00  # Ow     SPCE
-    490     161    7  0.424  4.014810e+00 -4.836604e+00  8.454889e+00  # Hw     SPCE
-    491     162    7  0.424 -5.775870e+00  8.237180e+00 -9.461810e+00  # Hw     SPCE
-    492     162    8 -0.848 -5.112493e+00  7.948752e+00 -1.015227e+01  # Ow     SPCE
-    493     162    7  0.424 -5.576779e+00  7.824578e+00 -1.102921e+01  # Hw     SPCE
-    494     163    7  0.424 -9.913790e-01 -4.829647e+00 -7.409647e+00  # Hw     SPCE
-    495     163    8 -0.848 -9.405940e-01 -4.214905e+00 -6.622555e+00  # Ow     SPCE
-    496     163    7  0.424 -1.303784e+00 -4.677910e+00 -5.814026e+00  # Hw     SPCE
-    497     164    7  0.424  6.366138e+00 -1.140132e+01  5.828508e+00  # Hw     SPCE
-    498     164    8 -0.848  7.332053e+00 -1.127332e+01  5.603510e+00  # Ow     SPCE
-    499     164    7  0.424  7.884971e+00 -1.139203e+01  6.428247e+00  # Hw     SPCE
-    500     165    7  0.424 -6.016757e+00 -1.034832e+01 -1.139724e+01  # Hw     SPCE
-    501     165    8 -0.848 -5.763151e+00 -1.131539e+01 -1.137603e+01  # Ow     SPCE
-    502     165    7  0.424 -4.766638e+00 -1.139859e+01 -1.136968e+01  # Hw     SPCE
-    503     166    7  0.424  1.140025e+01  1.139498e+01  6.303527e+00  # Hw     SPCE
-    504     166    8 -0.848  1.083798e+01  1.140238e+01  5.476605e+00  # Ow     SPCE
-    505     166    7  0.424  1.140163e+01  1.115638e+01  4.688072e+00  # Hw     SPCE
-    506     167    7  0.424  8.599019e+00 -1.900907e+00  8.468675e+00  # Hw     SPCE
-    507     167    8 -0.848  8.904153e+00 -2.382409e+00  7.647062e+00  # Ow     SPCE
-    508     167    7  0.424  9.529819e+00 -1.797465e+00  7.130939e+00  # Hw     SPCE
-    509     168    7  0.424  5.221198e+00  2.837830e+00 -8.851760e-01  # Hw     SPCE
-    510     168    8 -0.848  4.586799e+00  2.810269e+00 -1.126620e-01  # Ow     SPCE
-    511     168    7  0.424  3.681704e+00  2.532254e+00 -4.343910e-01  # Hw     SPCE
-    512     169    7  0.424  8.865917e+00  5.802009e+00  2.930760e+00  # Hw     SPCE
-    513     169    8 -0.848  8.087886e+00  5.527842e+00  2.365517e+00  # Ow     SPCE
-    514     169    7  0.424  7.451451e+00  6.294420e+00  2.280035e+00  # Hw     SPCE
-    515     170    7  0.424  1.135088e+01 -5.955300e+00 -1.138982e+01  # Hw     SPCE
-    516     170    8 -0.848  1.079587e+01 -5.542174e+00 -1.066781e+01  # Ow     SPCE
-    517     170    7  0.424  1.139181e+01 -5.070136e+00 -1.001816e+01  # Hw     SPCE
-    518     171    7  0.424 -3.455235e+00 -3.140007e+00  1.022440e+01  # Hw     SPCE
-    519     171    8 -0.848 -3.769031e+00 -3.060219e+00  1.117053e+01  # Ow     SPCE
-    520     171    7  0.424 -4.339801e+00 -3.848611e+00  1.140000e+01  # Hw     SPCE
-    521     172    7  0.424  1.585583e+00 -7.866962e+00  3.280760e-01  # Hw     SPCE
-    522     172    8 -0.848  1.931781e+00 -6.935256e+00  4.379450e-01  # Ow     SPCE
-    523     172    7  0.424  1.178830e+00 -6.327493e+00  6.903090e-01  # Hw     SPCE
-    524     173    7  0.424  4.138301e+00 -1.139760e+01  7.833338e+00  # Hw     SPCE
-    525     173    8 -0.848  3.861001e+00 -1.044561e+01  7.963063e+00  # Ow     SPCE
-    526     173    7  0.424  4.605472e+00 -9.937684e+00  8.396386e+00  # Hw     SPCE
-    527     174    7  0.424 -1.141196e+01 -9.256675e+00 -7.704892e+00  # Hw     SPCE
-    528     174    8 -0.848 -1.140605e+01 -8.264904e+00 -7.832783e+00  # Ow     SPCE
-    529     174    7  0.424 -1.048491e+01 -7.912896e+00 -7.666690e+00  # Hw     SPCE
-    530     175    7  0.424  5.588896e+00 -8.748168e+00 -6.845700e-01  # Hw     SPCE
-    531     175    8 -0.848  5.544020e+00 -8.582132e+00  3.005280e-01  # Ow     SPCE
-    532     175    7  0.424  4.651569e+00 -8.195537e+00  5.330690e-01  # Hw     SPCE
-    533     176    7  0.424 -4.662564e+00 -5.947765e+00 -1.140516e+01  # Hw     SPCE
-    534     176    8 -0.848 -5.655382e+00 -6.067194e+00 -1.141221e+01  # Ow     SPCE
-    535     176    7  0.424 -5.873679e+00 -7.043062e+00 -1.141744e+01  # Hw     SPCE
-    536     177    7  0.424  7.358300e-01 -1.140485e+01  4.696992e+00  # Hw     SPCE
-    537     177    8 -0.848  1.016355e+00 -1.097676e+01  5.556087e+00  # Ow     SPCE
-    538     177    7  0.424  1.862627e+00 -1.140056e+01  5.878912e+00  # Hw     SPCE
-    539     178    7  0.424 -8.568490e+00  2.727798e+00  5.129882e+00  # Hw     SPCE
-    540     178    8 -0.848 -8.219544e+00  2.381060e+00  4.259244e+00  # Ow     SPCE
-    541     178    7  0.424 -8.425088e+00  3.036873e+00  3.532843e+00  # Hw     SPCE
-    542     179    7  0.424  1.762739e+00 -2.416112e+00 -7.113420e+00  # Hw     SPCE
-    543     179    8 -0.848  2.350817e+00 -1.721675e+00 -6.698788e+00  # Ow     SPCE
-    544     179    7  0.424  2.183872e+00 -8.385490e-01 -7.137213e+00  # Hw     SPCE
-    545     180    7  0.424 -1.010838e+00 -6.318755e+00  5.911107e+00  # Hw     SPCE
-    546     180    8 -0.848 -1.924348e+00 -6.035597e+00  6.203202e+00  # Ow     SPCE
-    547     180    7  0.424 -2.005428e+00 -5.041781e+00  6.127333e+00  # Hw     SPCE
-    548     181    7  0.424 -3.913040e+00  6.499843e+00 -5.862375e+00  # Hw     SPCE
-    549     181    8 -0.848 -4.618241e+00  6.100495e+00 -5.276532e+00  # Ow     SPCE
-    550     181    7  0.424 -4.362920e+00  5.163234e+00 -5.039144e+00  # Hw     SPCE
-    551     182    7  0.424  7.973962e+00  1.101042e+01  9.841172e+00  # Hw     SPCE
-    552     182    8 -0.848  8.556131e+00  1.141136e+01  1.054851e+01  # Ow     SPCE
-    553     182    7  0.424  8.404184e+00  1.093525e+01  1.141467e+01  # Hw     SPCE
-    554     183    7  0.424  8.764931e+00 -6.915650e+00 -1.233228e+00  # Hw     SPCE
-    555     183    8 -0.848  8.720155e+00 -7.299281e+00 -3.108280e-01  # Ow     SPCE
-    556     183    7  0.424  8.534136e+00 -8.280249e+00 -3.664940e-01  # Hw     SPCE
-    557     184    7  0.424 -8.515297e+00  3.739260e+00 -1.140166e+01  # Hw     SPCE
-    558     184    8 -0.848 -8.617032e+00  4.611323e+00 -1.092296e+01  # Ow     SPCE
-    559     184    7  0.424 -8.095385e+00  5.317328e+00 -1.140195e+01  # Hw     SPCE
-    560     185    7  0.424  4.631914e+00  6.555606e+00 -1.609378e+00  # Hw     SPCE
-    561     185    8 -0.848  4.381165e+00  5.822565e+00 -9.770990e-01  # Ow     SPCE
-    562     185    7  0.424  3.419889e+00  5.919275e+00 -7.190400e-01  # Hw     SPCE
-    563     186    7  0.424 -1.137531e+01  6.886543e+00 -1.003874e+01  # Hw     SPCE
-    564     186    8 -0.848 -1.133380e+01  6.857205e+00 -1.103744e+01  # Ow     SPCE
-    565     186    7  0.424 -1.140398e+01  7.785977e+00 -1.140139e+01  # Hw     SPCE
-    566     187    7  0.424  5.397078e+00 -3.322820e-01 -6.306281e+00  # Hw     SPCE
-    567     187    8 -0.848  6.392593e+00 -4.123670e-01 -6.356637e+00  # Ow     SPCE
-    568     187    7  0.424  6.643792e+00 -1.371940e+00 -6.483596e+00  # Hw     SPCE
-    569     188    7  0.424 -1.906920e+00  1.140014e+01  6.125470e-01  # Hw     SPCE
-    570     188    8 -0.848 -1.312569e+00  1.082867e+01  4.670800e-02  # Ow     SPCE
-    571     188    7  0.424 -8.423350e-01  1.140027e+01 -6.257110e-01  # Hw     SPCE
-    572     189    7  0.424  1.120453e+01  5.751523e+00 -4.893910e+00  # Hw     SPCE
-    573     189    8 -0.848  1.034523e+01  5.760943e+00 -4.382523e+00  # Ow     SPCE
-    574     189    7  0.424  9.701551e+00  5.119893e+00 -4.800529e+00  # Hw     SPCE
-    575     190    7  0.424  4.395647e+00  6.858139e+00  1.140148e+01  # Hw     SPCE
-    576     190    8 -0.848  5.051756e+00  6.103590e+00  1.138822e+01  # Ow     SPCE
-    577     190    7  0.424  5.053762e+00  5.679513e+00  1.048259e+01  # Hw     SPCE
-    578     191    7  0.424  1.642084e+00  7.252661e+00  9.873667e+00  # Hw     SPCE
-    579     191    8 -0.848  1.796679e+00  8.035849e+00  1.047593e+01  # Ow     SPCE
-    580     191    7  0.424  1.490044e+00  7.810777e+00  1.140076e+01  # Hw     SPCE
-    581     192    7  0.424 -2.011018e+00 -5.735678e+00  1.134187e+01  # Hw     SPCE
-    582     192    8 -0.848 -1.368925e+00 -4.969371e+00  1.136402e+01  # Ow     SPCE
-    583     192    7  0.424 -4.333700e-01 -5.319628e+00  1.140936e+01  # Hw     SPCE
-    584     193    7  0.424 -1.134397e+01  1.061265e+01 -1.897806e+00  # Hw     SPCE
-    585     193    8 -0.848 -1.094865e+01  1.140004e+01 -1.424800e+00  # Ow     SPCE
-    586     193    7  0.424 -9.951869e+00  1.132001e+01 -1.419989e+00  # Hw     SPCE
-    587     194    7  0.424 -6.339154e+00 -2.365451e+00 -3.497538e+00  # Hw     SPCE
-    588     194    8 -0.848 -6.288103e+00 -1.491526e+00 -3.014166e+00  # Ow     SPCE
-    589     194    7  0.424 -5.329507e+00 -1.240558e+00 -2.879595e+00  # Hw     SPCE
-    590     195    7  0.424 -7.471343e+00  6.280380e-01 -6.149211e+00  # Hw     SPCE
-    591     195    8 -0.848 -6.667376e+00  1.092400e-01 -5.858547e+00  # Ow     SPCE
-    592     195    7  0.424 -6.051697e+00  7.079260e-01 -5.346187e+00  # Hw     SPCE
-    593     196    7  0.424 -8.710057e+00  5.065446e+00 -7.960570e+00  # Hw     SPCE
-    594     196    8 -0.848 -9.226333e+00  5.870563e+00 -7.668603e+00  # Ow     SPCE
-    595     196    7  0.424 -1.013277e+01  5.589114e+00 -7.353696e+00  # Hw     SPCE
-    596     197    7  0.424  2.390407e+00  4.920844e+00 -6.538620e+00  # Hw     SPCE
-    597     197    8 -0.848  2.931857e+00  4.105600e+00 -6.333169e+00  # Ow     SPCE
-    598     197    7  0.424  3.725946e+00  4.071221e+00 -6.939996e+00  # Hw     SPCE
-    599     198    7  0.424  1.327497e+00  1.139336e+01  1.747043e+00  # Hw     SPCE
-    600     198    8 -0.848  2.296533e+00  1.140027e+01  1.500222e+00  # Ow     SPCE
-    601     198    7  0.424  2.835421e+00  1.102630e+01  2.255038e+00  # Hw     SPCE
-    602     199    7  0.424 -2.648663e+00 -3.126922e+00 -9.359531e+00  # Hw     SPCE
-    603     199    8 -0.848 -3.545872e+00 -3.508676e+00 -9.137540e+00  # Ow     SPCE
-    604     199    7  0.424 -3.475052e+00 -4.503147e+00 -9.060015e+00  # Hw     SPCE
-    605     200    7  0.424  6.815447e+00  5.596426e+00 -9.775793e+00  # Hw     SPCE
-    606     200    8 -0.848  6.367937e+00  4.788717e+00 -1.015964e+01  # Ow     SPCE
-    607     200    7  0.424  6.076761e+00  4.184782e+00 -9.417701e+00  # Hw     SPCE
-    608     201    7  0.424  1.002310e+01  3.037034e+00  3.047474e+00  # Hw     SPCE
-    609     201    8 -0.848  1.050538e+01  3.385523e+00  2.243756e+00  # Ow     SPCE
-    610     201    7  0.424  1.138738e+01  3.765180e+00  2.522915e+00  # Hw     SPCE
-    611     202    7  0.424  8.677445e+00 -3.555450e-01  3.921112e+00  # Hw     SPCE
-    612     202    8 -0.848  9.157334e+00 -1.223151e+00  4.051371e+00  # Ow     SPCE
-    613     202    7  0.424  8.501613e+00 -1.930307e+00  4.315869e+00  # Hw     SPCE
-    614     203    7  0.424 -1.140487e+01 -1.504789e+00 -9.585521e+00  # Hw     SPCE
-    615     203    8 -0.848 -1.098830e+01 -1.029834e+00 -8.810352e+00  # Ow     SPCE
-    616     203    7  0.424 -1.140384e+01 -1.256940e-01 -8.711037e+00  # Hw     SPCE
-    617     204    7  0.424 -1.025432e+01 -3.689039e+00 -1.137680e+01  # Hw     SPCE
-    618     204    8 -0.848 -9.511031e+00 -3.020098e+00 -1.138325e+01  # Ow     SPCE
-    619     204    7  0.424 -8.632723e+00 -3.497910e+00 -1.139968e+01  # Hw     SPCE
-    620     205    7  0.424  1.140019e+01 -5.170281e+00 -6.616230e-01  # Hw     SPCE
-    621     205    8 -0.848  1.138842e+01 -4.615094e+00  1.700180e-01  # Ow     SPCE
-    622     205    7  0.424  1.140269e+01 -3.645930e+00 -7.598500e-02  # Hw     SPCE
-    623     206    7  0.424 -1.140159e+01 -2.829726e+00 -4.189282e+00  # Hw     SPCE
-    624     206    8 -0.848 -1.082634e+01 -2.062642e+00 -3.905264e+00  # Ow     SPCE
-    625     206    7  0.424 -1.140331e+01 -1.273724e+00 -3.693821e+00  # Hw     SPCE
-    626     207    7  0.424  7.671247e+00 -1.100066e+01 -5.382459e+00  # Hw     SPCE
-    627     207    8 -0.848  8.227782e+00 -1.143357e+01 -6.091585e+00  # Ow     SPCE
-    628     207    7  0.424  8.607160e+00 -1.073052e+01 -6.693075e+00  # Hw     SPCE
-    629     208    7  0.424 -9.247593e+00 -1.961531e+00 -6.454254e+00  # Hw     SPCE
-    630     208    8 -0.848 -8.527426e+00 -2.250040e+00 -5.823286e+00  # Ow     SPCE
-    631     208    7  0.424 -8.180067e+00 -3.145696e+00 -6.101032e+00  # Hw     SPCE
-    632     209    7  0.424 -9.478863e+00  8.653227e+00 -6.578824e+00  # Hw     SPCE
-    633     209    8 -0.848 -1.044463e+01  8.430573e+00 -6.445748e+00  # Ow     SPCE
-    634     209    7  0.424 -1.094590e+01  8.600772e+00 -7.294138e+00  # Hw     SPCE
-    635     210    7  0.424 -1.152917e+00  5.152930e+00 -4.571284e+00  # Hw     SPCE
-    636     210    8 -0.848 -5.887440e-01  5.688414e+00 -5.199747e+00  # Ow     SPCE
-    637     210    7  0.424 -6.335200e-01  5.285284e+00 -6.113793e+00  # Hw     SPCE
-    638     211    7  0.424 -9.752780e-01  3.175514e+00 -1.881655e+00  # Hw     SPCE
-    639     211    8 -0.848 -3.577060e-01  2.401495e+00 -2.021293e+00  # Ow     SPCE
-    640     211    7  0.424 -8.908300e-01  1.586407e+00 -2.248032e+00  # Hw     SPCE
-    641     212    7  0.424  1.140106e+01 -7.254792e+00  3.595238e+00  # Hw     SPCE
-    642     212    8 -0.848  1.138644e+01 -7.912485e+00  2.842094e+00  # Ow     SPCE
-    643     212    7  0.424  1.127576e+01 -7.425020e+00  1.975995e+00  # Hw     SPCE
-    644     213    7  0.424 -1.138797e+01  3.370290e-01  5.500476e+00  # Hw     SPCE
-    645     213    8 -0.848 -1.081751e+01  8.974410e-01  6.100904e+00  # Ow     SPCE
-    646     213    7  0.424 -1.139981e+01  1.401865e+00  6.738463e+00  # Hw     SPCE
-    647     214    7  0.424 -1.883004e+00  9.774522e+00 -1.140011e+01  # Hw     SPCE
-    648     214    8 -0.848 -1.971620e+00  1.064043e+01 -1.090781e+01  # Ow     SPCE
-    649     214    7  0.424 -1.453923e+00  1.135006e+01 -1.138574e+01  # Hw     SPCE
-    650     215    7  0.424 -5.085153e+00 -8.407180e+00 -5.270378e+00  # Hw     SPCE
-    651     215    8 -0.848 -4.381948e+00 -9.051436e+00 -5.571106e+00  # Ow     SPCE
-    652     215    7  0.424 -3.956157e+00 -9.476817e+00 -4.772512e+00  # Hw     SPCE
-    653     216    7  0.424  9.805796e+00  2.632110e-01 -5.069023e+00  # Hw     SPCE
-    654     216    8 -0.848  1.040786e+01  7.123290e-01 -4.408862e+00  # Ow     SPCE
-    655     216    7  0.424  1.134993e+01  4.124760e-01 -4.559138e+00  # Hw     SPCE
-    656     217    7  0.424  3.499190e+00 -9.958891e+00 -4.370091e+00  # Hw     SPCE
-    657     217    8 -0.848  2.611516e+00 -1.041914e+01 -4.355745e+00  # Ow     SPCE
-    658     217    7  0.424  2.748626e+00 -1.140468e+01 -4.256142e+00  # Hw     SPCE
-    659     218    7  0.424 -7.147617e+00 -8.108595e+00  3.418386e+00  # Hw     SPCE
-    660     218    8 -0.848 -7.404483e+00 -8.233921e+00  2.460099e+00  # Ow     SPCE
-    661     218    7  0.424 -8.385759e+00 -8.416643e+00  2.399202e+00  # Hw     SPCE
-    662     219    7  0.424  1.653782e+00  2.100975e+00 -8.475867e+00  # Hw     SPCE
-    663     219    8 -0.848  1.233561e+00  2.924180e+00 -8.857636e+00  # Ow     SPCE
-    664     219    7  0.424  4.712410e-01  3.209370e+00 -8.276658e+00  # Hw     SPCE
-    665     220    7  0.424 -5.935466e+00 -4.214371e+00  2.167686e+00  # Hw     SPCE
-    666     220    8 -0.848 -5.283837e+00 -4.956574e+00  2.324254e+00  # Ow     SPCE
-    667     220    7  0.424 -5.681013e+00 -5.819989e+00  2.013182e+00  # Hw     SPCE
-    668     221    7  0.424 -8.045415e+00 -1.452049e+00 -9.210184e+00  # Hw     SPCE
-    669     221    8 -0.848 -7.262771e+00 -1.805556e+00 -8.697835e+00  # Ow     SPCE
-    670     221    7  0.424 -7.148813e+00 -2.779599e+00 -8.893418e+00  # Hw     SPCE
-    671     222    7  0.424 -6.149010e+00  3.803785e+00  1.670369e+00  # Hw     SPCE
-    672     222    8 -0.848 -5.867854e+00  2.892804e+00  1.972137e+00  # Ow     SPCE
-    673     222    7  0.424 -6.038590e+00  2.232090e+00  1.241175e+00  # Hw     SPCE
-    674     223    7  0.424  1.981496e+00 -9.826968e+00 -8.427762e+00  # Hw     SPCE
-    675     223    8 -0.848  1.528408e+00 -9.948408e+00 -7.544607e+00  # Ow     SPCE
-    676     223    7  0.424  8.044010e-01 -9.265877e+00 -7.444782e+00  # Hw     SPCE
-    677     224    7  0.424  2.541450e-01 -1.139163e+01 -1.667043e+00  # Hw     SPCE
-    678     224    8 -0.848  1.139400e-01 -1.073076e+01 -2.404324e+00  # Ow     SPCE
-    679     224    7  0.424 -1.292100e-02 -9.818586e+00 -2.014641e+00  # Hw     SPCE
-    680     225    7  0.424  2.818072e+00 -1.630280e-01  1.135497e+01  # Hw     SPCE
-    681     225    8 -0.848  2.587219e+00  8.088420e-01  1.140162e+01  # Ow     SPCE
-    682     225    7  0.424  1.627832e+00  9.360000e-01  1.114981e+01  # Hw     SPCE
-    683     226    7  0.424 -8.000748e+00 -2.261580e-01  6.408360e+00  # Hw     SPCE
-    684     226    8 -0.848 -7.849976e+00  3.498730e-01  7.211763e+00  # Ow     SPCE
-    685     226    7  0.424 -7.077734e+00  9.622750e-01  7.042629e+00  # Hw     SPCE
-    686     227    7  0.424 -8.308426e+00 -3.434536e+00 -1.207571e+00  # Hw     SPCE
-    687     227    8 -0.848 -8.804348e+00 -3.296958e+00 -2.064971e+00  # Ow     SPCE
-    688     227    7  0.424 -8.715335e+00 -4.112951e+00 -2.636139e+00  # Hw     SPCE
-    689     228    7  0.424 -1.475037e+00 -1.089659e+00 -7.493020e+00  # Hw     SPCE
-    690     228    8 -0.848 -1.079364e+00 -7.754980e-01 -8.356007e+00  # Ow     SPCE
-    691     228    7  0.424 -1.063658e+00  2.242650e-01 -8.371084e+00  # Hw     SPCE
-    692     229    7  0.424 -9.975410e+00 -1.140872e+01  5.756530e+00  # Hw     SPCE
-    693     229    8 -0.848 -1.096689e+01 -1.140871e+01  5.886797e+00  # Ow     SPCE
-    694     229    7  0.424 -1.141852e+01 -1.125437e+01  5.008045e+00  # Hw     SPCE
-    695     230    7  0.424 -8.679755e+00  4.940910e-01 -1.140362e+01  # Hw     SPCE
-    696     230    8 -0.848 -9.536542e+00 -2.158100e-02 -1.140364e+01  # Ow     SPCE
-    697     230    7  0.424 -1.030830e+01  6.143320e-01 -1.140367e+01  # Hw     SPCE
-    698     231    7  0.424 -1.119721e+01 -6.536554e+00 -1.140343e+01  # Hw     SPCE
-    699     231    8 -0.848 -1.140444e+01 -6.841590e+00 -1.047391e+01  # Ow     SPCE
-    700     231    7  0.424 -1.141243e+01 -6.053451e+00 -9.858461e+00  # Hw     SPCE
-    701     232    7  0.424  6.822561e+00  5.097034e+00 -3.871112e+00  # Hw     SPCE
-    702     232    8 -0.848  5.972056e+00  4.689714e+00 -3.538347e+00  # Ow     SPCE
-    703     232    7  0.424  5.225779e+00  4.919221e+00 -4.163165e+00  # Hw     SPCE
-    704     233    7  0.424  1.139513e+01 -2.078228e+00 -1.023403e+01  # Hw     SPCE
-    705     233    8 -0.848  1.078680e+01 -2.299531e+00 -1.099624e+01  # Ow     SPCE
-    706     233    7  0.424  1.044121e+01 -1.453991e+00 -1.140321e+01  # Hw     SPCE
-    707     234    7  0.424  7.435297e+00  5.596897e+00 -8.572210e-01  # Hw     SPCE
-    708     234    8 -0.848  7.630144e+00  4.620774e+00 -7.612010e-01  # Ow     SPCE
-    709     234    7  0.424  8.619691e+00  4.476587e+00 -7.637170e-01  # Hw     SPCE
-    710     235    7  0.424 -8.525029e+00  1.136210e+01  1.130281e+01  # Hw     SPCE
-    711     235    8 -0.848 -8.875944e+00  1.140264e+01  1.036728e+01  # Ow     SPCE
-    712     235    7  0.424 -8.585654e+00  1.058703e+01  9.866768e+00  # Hw     SPCE
-    713     236    7  0.424 -1.139956e+01  3.569052e+00 -1.051899e+01  # Hw     SPCE
-    714     236    8 -0.848 -1.140695e+01  2.888706e+00 -9.786133e+00  # Ow     SPCE
-    715     236    7  0.424 -1.139912e+01  3.352810e+00 -8.900387e+00  # Hw     SPCE
-    716     237    7  0.424 -4.833647e+00 -8.879930e-01  7.773738e+00  # Hw     SPCE
-    717     237    8 -0.848 -5.215014e+00 -1.774173e+00  8.036880e+00  # Ow     SPCE
-    718     237    7  0.424 -6.052155e+00 -1.633106e+00  8.565363e+00  # Hw     SPCE
-    719     238    7  0.424 -8.591356e+00 -5.397724e+00 -9.079272e+00  # Hw     SPCE
-    720     238    8 -0.848 -8.007226e+00 -6.057884e+00 -9.551481e+00  # Ow     SPCE
-    721     238    7  0.424 -8.511519e+00 -6.910328e+00 -9.689421e+00  # Hw     SPCE
-    722     239    7  0.424  7.929206e+00  2.361919e+00 -6.104653e+00  # Hw     SPCE
-    723     239    8 -0.848  7.123853e+00  2.739272e+00 -6.561831e+00  # Ow     SPCE
-    724     239    7  0.424  6.353951e+00  2.752421e+00 -5.923804e+00  # Hw     SPCE
-    725     240    7  0.424  5.683737e+00 -1.139606e+01  1.331439e+00  # Hw     SPCE
-    726     240    8 -0.848  6.591649e+00 -1.138898e+01  1.750540e+00  # Ow     SPCE
-    727     240    7  0.424  6.510368e+00 -1.114884e+01  2.717869e+00  # Hw     SPCE
-    728     241    7  0.424  5.523064e+00  3.271186e+00  7.129502e+00  # Hw     SPCE
-    729     241    8 -0.848  5.618197e+00  2.321380e+00  6.831475e+00  # Ow     SPCE
-    730     241    7  0.424  4.714257e+00  1.897348e+00  6.775910e+00  # Hw     SPCE
-    731     242    7  0.424 -6.048632e+00 -1.043369e+01  9.376400e-01  # Hw     SPCE
-    732     242    8 -0.848 -5.904429e+00 -1.138045e+01  6.498130e-01  # Ow     SPCE
-    733     242    7  0.424 -5.661160e+00 -1.140064e+01 -3.199360e-01  # Hw     SPCE
-    734     243    7  0.424 -1.093691e+01 -2.490901e+00  1.140056e+01  # Hw     SPCE
-    735     243    8 -0.848 -1.140171e+01 -3.376317e+00  1.140003e+01  # Ow     SPCE
-    736     243    7  0.424 -1.072185e+01 -4.109650e+00  1.139554e+01  # Hw     SPCE
-    737     244    7  0.424 -7.248700e-01 -1.856490e+00  1.128969e+01  # Hw     SPCE
-    738     244    8 -0.848 -8.247480e-01 -8.660470e-01  1.138481e+01  # Ow     SPCE
-    739     244    7  0.424 -1.796110e+00 -6.289300e-01  1.140000e+01  # Hw     SPCE
-    740     245    7  0.424  1.630825e+00 -1.071310e+01  1.106892e+01  # Hw     SPCE
-    741     245    8 -0.848  2.314696e+00 -1.140231e+01  1.130833e+01  # Ow     SPCE
-    742     245    7  0.424  3.137748e+00 -1.126026e+01  1.075841e+01  # Hw     SPCE
-    743     246    7  0.424  1.140308e+01  7.257690e+00  2.264905e+00  # Hw     SPCE
-    744     246    8 -0.848  1.113301e+01  8.204569e+00  2.090312e+00  # Ow     SPCE
-    745     246    7  0.424  1.141275e+01  8.778308e+00  2.860097e+00  # Hw     SPCE
-    746     247    7  0.424  2.289179e+00  6.703586e+00  6.864875e+00  # Hw     SPCE
-    747     247    8 -0.848  1.379882e+00  6.751204e+00  6.451460e+00  # Ow     SPCE
-    748     247    7  0.424  7.965710e-01  7.352558e+00  6.997464e+00  # Hw     SPCE
-    749     248    7  0.424  8.661101e+00 -9.112223e+00 -3.273145e+00  # Hw     SPCE
-    750     248    8 -0.848  8.953095e+00 -8.482397e+00 -3.992908e+00  # Ow     SPCE
-    751     248    7  0.424  9.661501e+00 -8.917080e+00 -4.548976e+00  # Hw     SPCE
-    752     249    7  0.424  5.426874e+00 -1.102154e+00 -1.121024e+01  # Hw     SPCE
-    753     249    8 -0.848  4.464239e+00 -1.355972e+00 -1.130464e+01  # Ow     SPCE
-    754     249    7  0.424  4.389825e+00 -2.347561e+00 -1.141053e+01  # Hw     SPCE
-    755     250    7  0.424  1.043323e+01 -5.342604e+00  7.966823e+00  # Hw     SPCE
-    756     250    8 -0.848  1.117958e+01 -4.930067e+00  7.444542e+00  # Ow     SPCE
-    757     250    7  0.424  1.140126e+01 -4.034571e+00  7.830473e+00  # Hw     SPCE
-    758     251    7  0.424 -4.827037e+00 -2.525252e+00 -6.539024e+00  # Hw     SPCE
-    759     251    8 -0.848 -5.101215e+00 -3.350505e+00 -6.045280e+00  # Ow     SPCE
-    760     251    7  0.424 -4.466667e+00 -4.093197e+00 -6.259187e+00  # Hw     SPCE
-    761     252    7  0.424  4.193793e+00  1.140261e+01 -1.187685e+00  # Hw     SPCE
-    762     252    8 -0.848  4.810347e+00  1.100314e+01 -1.866128e+00  # Ow     SPCE
-    763     252    7  0.424  5.725200e+00  1.139119e+01 -1.754509e+00  # Hw     SPCE
-    764     253    7  0.424  8.932037e+00 -4.806532e+00  1.880065e+00  # Hw     SPCE
-    765     253    8 -0.848  8.383239e+00 -3.981983e+00  1.742439e+00  # Ow     SPCE
-    766     253    7  0.424  8.988080e+00 -3.192172e+00  1.640635e+00  # Hw     SPCE
-    767     254    7  0.424  7.854156e+00 -3.136794e+00 -1.136673e+01  # Hw     SPCE
-    768     254    8 -0.848  7.327773e+00 -3.987024e+00 -1.137227e+01  # Ow     SPCE
-    769     254    7  0.424  7.952025e+00 -4.765072e+00 -1.144263e+01  # Hw     SPCE
-    770     255    7  0.424 -7.418407e+00  5.613226e+00  5.066635e+00  # Hw     SPCE
-    771     255    8 -0.848 -6.635481e+00  5.010818e+00  4.911292e+00  # Ow     SPCE
-    772     255    7  0.424 -6.335725e+00  4.622400e+00  5.782658e+00  # Hw     SPCE
-    773     256    7  0.424  5.440648e+00  1.140137e+01  1.139892e+01  # Hw     SPCE
-    774     256    8 -0.848  4.450316e+00  1.128238e+01  1.132762e+01  # Ow     SPCE
-    775     256    7  0.424  4.225039e+00  1.031100e+01  1.140293e+01  # Hw     SPCE
-    776     257    7  0.424 -4.792862e+00  4.593260e-01  1.045338e+01  # Hw     SPCE
-    777     257    8 -0.848 -5.023943e+00  1.824520e-01  1.138609e+01  # Ow     SPCE
-    778     257    7  0.424 -5.591795e+00 -6.402180e-01  1.135855e+01  # Hw     SPCE
-    779     258    7  0.424  6.410074e+00 -5.199087e+00 -6.571951e+00  # Hw     SPCE
-    780     258    8 -0.848  5.619528e+00 -4.655607e+00 -6.289695e+00  # Ow     SPCE
-    781     258    7  0.424  4.865246e+00 -5.265602e+00 -6.046870e+00  # Hw     SPCE
-    782     259    7  0.424 -6.901040e-01  6.196203e+00 -1.235451e+00  # Hw     SPCE
-    783     259    8 -0.848 -2.455600e-02  6.115239e+00 -4.935000e-01  # Ow     SPCE
-    784     259    7  0.424 -3.825080e-01  6.563286e+00  3.257220e-01  # Hw     SPCE
-    785     260    7  0.424 -5.240525e+00  3.394820e-01  4.185936e+00  # Hw     SPCE
-    786     260    8 -0.848 -6.139458e+00  1.891700e-02  3.887342e+00  # Ow     SPCE
-    787     260    7  0.424 -6.028475e+00 -7.740040e-01  3.288210e+00  # Hw     SPCE
-    788     261    7  0.424 -3.467180e+00 -2.083763e+00  1.755427e+00  # Hw     SPCE
-    789     261    8 -0.848 -3.041511e+00 -1.190426e+00  1.899495e+00  # Ow     SPCE
-    790     261    7  0.424 -2.188862e+00 -1.305780e+00  2.409085e+00  # Hw     SPCE
-    791     262    7  0.424  1.057664e+01 -1.041172e+01  8.460650e-01  # Hw     SPCE
-    792     262    8 -0.848  1.014518e+01 -1.131375e+01  8.600240e-01  # Ow     SPCE
-    793     262    7  0.424  9.262750e+00 -1.126843e+01  3.917610e-01  # Hw     SPCE
-    794     263    7  0.424 -1.713768e+00 -5.104710e+00 -1.141219e+01  # Hw     SPCE
-    795     263    8 -0.848 -7.870310e-01 -5.239178e+00 -1.106137e+01  # Ow     SPCE
-    796     263    7  0.424 -4.550090e-01 -6.142064e+00 -1.133442e+01  # Hw     SPCE
-    797     264    7  0.424  3.730852e+00 -5.732898e+00 -2.926063e+00  # Hw     SPCE
-    798     264    8 -0.848  3.295772e+00 -6.172343e+00 -2.140191e+00  # Ow     SPCE
-    799     264    7  0.424  3.390275e+00 -7.164768e+00 -2.218685e+00  # Hw     SPCE
-    800     265    7  0.424  8.308976e+00  7.772645e+00 -2.994055e+00  # Hw     SPCE
-    801     265    8 -0.848  7.362642e+00  8.070736e+00 -3.118934e+00  # Ow     SPCE
-    802     265    7  0.424  6.973175e+00  8.323512e+00 -2.233260e+00  # Hw     SPCE
-    803     266    7  0.424  4.741161e+00 -8.487520e+00 -6.665563e+00  # Hw     SPCE
-    804     266    8 -0.848  5.661829e+00 -8.099885e+00 -6.619629e+00  # Ow     SPCE
-    805     266    7  0.424  6.328762e+00 -8.791066e+00 -6.897960e+00  # Hw     SPCE
-    806     267    7  0.424  1.139715e+01 -3.382200e-02  8.768628e+00  # Hw     SPCE
-    807     267    8 -0.848  1.131997e+01 -5.352450e-01  9.630382e+00  # Ow     SPCE
-    808     267    7  0.424  1.140552e+01 -1.515883e+00  9.454230e+00  # Hw     SPCE
-    809     268    7  0.424  3.899079e+00  6.639875e+00 -8.479916e+00  # Hw     SPCE
-    810     268    8 -0.848  3.260633e+00  7.402130e+00 -8.373360e+00  # Ow     SPCE
-    811     268    7  0.424  3.770784e+00  8.261373e+00 -8.335317e+00  # Hw     SPCE
-    812     269    7  0.424  1.121301e+01 -7.736022e+00  1.049824e+01  # Hw     SPCE
-    813     269    8 -0.848  1.140066e+01 -7.720531e+00  9.516129e+00  # Ow     SPCE
-    814     269    7  0.424  1.137360e+01 -8.653373e+00  9.156861e+00  # Hw     SPCE
-    815     270    7  0.424  1.139911e+01  8.419981e+00  5.917345e+00  # Hw     SPCE
-    816     270    8 -0.848  1.140146e+01  7.428326e+00  6.046243e+00  # Ow     SPCE
-    817     270    7  0.424  1.102421e+01  6.985583e+00  5.232817e+00  # Hw     SPCE
-    818     271    7  0.424  3.537685e+00 -7.395864e+00  9.979270e+00  # Hw     SPCE
-    819     271    8 -0.848  3.401061e+00 -8.215064e+00  1.053627e+01  # Ow     SPCE
-    820     271    7  0.424  2.965932e+00 -7.961887e+00  1.140031e+01  # Hw     SPCE
-    821     272    7  0.424 -4.714696e+00  1.522778e+00 -1.786258e+00  # Hw     SPCE
-    822     272    8 -0.848 -3.978060e+00  1.382167e+00 -1.124748e+00  # Ow     SPCE
-    823     272    7  0.424 -4.064275e+00  4.726090e-01 -7.182120e-01  # Hw     SPCE
-    824     273    7  0.424  4.764277e+00  7.500250e+00  1.712658e+00  # Hw     SPCE
-    825     273    8 -0.848  3.793898e+00  7.703178e+00  1.843751e+00  # Ow     SPCE
-    826     273    7  0.424  3.314200e+00  6.871391e+00  2.123072e+00  # Hw     SPCE
-    827     274    7  0.424  1.672581e+00 -4.870612e+00  4.517367e+00  # Hw     SPCE
-    828     274    8 -0.848  1.322657e+00 -4.133127e+00  5.095007e+00  # Ow     SPCE
-    829     274    7  0.424  1.761886e+00 -4.175632e+00  5.992376e+00  # Hw     SPCE
-    830     275    7  0.424 -2.749099e+00 -1.125783e+01 -1.025336e+00  # Hw     SPCE
-    831     275    8 -0.848 -3.046347e+00 -1.076287e+01 -1.841829e+00  # Ow     SPCE
-    832     275    7  0.424 -3.476815e+00 -1.140100e+01 -2.480175e+00  # Hw     SPCE
-    833     276    7  0.424 -1.862940e+00  6.930635e+00  1.140265e+01  # Hw     SPCE
-    834     276    8 -0.848 -1.861225e+00  7.909974e+00  1.120044e+01  # Ow     SPCE
-    835     276    7  0.424 -1.368361e+00  8.072976e+00  1.034573e+01  # Hw     SPCE
-    836     277    7  0.424  3.838370e-01 -2.205209e+00 -1.140139e+01  # Hw     SPCE
-    837     277    8 -0.848  4.148680e-01 -2.364229e+00 -1.041461e+01  # Ow     SPCE
-    838     277    7  0.424  1.293546e+00 -2.051318e+00 -1.005404e+01  # Hw     SPCE
-    839     278    7  0.424  4.708055e+00 -1.107771e+01 -8.416902e+00  # Hw     SPCE
-    840     278    8 -0.848  4.922665e+00 -1.137479e+01 -7.486481e+00  # Ow     SPCE
-    841     278    7  0.424  4.083806e+00 -1.139970e+01 -6.942704e+00  # Hw     SPCE
-    842     279    7  0.424  7.610176e+00  4.216351e+00  5.193014e+00  # Hw     SPCE
-    843     279    8 -0.848  8.499589e+00  4.321884e+00  5.637769e+00  # Ow     SPCE
-    844     279    7  0.424  8.641123e+00  5.282680e+00  5.876180e+00  # Hw     SPCE
-    845     280    7  0.424  6.588021e+00  2.929957e+00  2.349317e+00  # Hw     SPCE
-    846     280    8 -0.848  7.113261e+00  2.309168e+00  2.931334e+00  # Ow     SPCE
-    847     280    7  0.424  6.496019e+00  1.846891e+00  3.567976e+00  # Hw     SPCE
-    848     281    7  0.424  3.534609e+00 -4.761906e+00  1.141501e+01  # Hw     SPCE
-    849     281    8 -0.848  2.586498e+00 -4.445745e+00  1.138144e+01  # Ow     SPCE
-    850     281    7  0.424  2.569274e+00 -3.446349e+00  1.135126e+01  # Hw     SPCE
-    851     282    7  0.424 -5.054462e+00 -3.248816e+00  5.206651e+00  # Hw     SPCE
-    852     282    8 -0.848 -4.125962e+00 -3.326612e+00  4.843561e+00  # Ow     SPCE
-    853     282    7  0.424 -3.645461e+00 -2.458538e+00  4.968321e+00  # Hw     SPCE
-    854     283    7  0.424  1.143637e+01 -8.271968e+00 -1.124978e+00  # Hw     SPCE
-    855     283    8 -0.848  1.132836e+01 -8.383929e+00 -2.112804e+00  # Ow     SPCE
-    856     283    7  0.424  1.139400e+01 -7.491196e+00 -2.558584e+00  # Hw     SPCE
-    857     284    7  0.424 -1.140662e+01 -3.834607e+00  8.436000e+00  # Hw     SPCE
-    858     284    8 -0.848 -1.082678e+01 -4.649259e+00  8.447637e+00  # Ow     SPCE
-    859     284    7  0.424 -1.140085e+01 -5.466216e+00  8.502655e+00  # Hw     SPCE
-    860     285    7  0.424 -4.957126e+00 -4.890335e+00  7.839485e+00  # Hw     SPCE
-    861     285    8 -0.848 -5.591981e+00 -5.587103e+00  8.173359e+00  # Ow     SPCE
-    862     285    7  0.424 -6.026115e+00 -5.266511e+00  9.015230e+00  # Hw     SPCE
-    863     286    7  0.424 -3.210296e+00 -1.102958e+01  1.138664e+01  # Hw     SPCE
-    864     286    8 -0.848 -2.282787e+00 -1.140251e+01  1.141200e+01  # Ow     SPCE
-    865     286    7  0.424 -1.897747e+00 -1.140142e+01  1.048910e+01  # Hw     SPCE
-    866     287    7  0.424 -2.335420e+00 -9.386650e-01 -1.138731e+01  # Hw     SPCE
-    867     287    8 -0.848 -2.952933e+00 -1.521880e-01 -1.139878e+01  # Ow     SPCE
-    868     287    7  0.424 -2.417201e+00  6.921860e-01 -1.140350e+01  # Hw     SPCE
-    869     288    7  0.424 -4.754293e+00  2.683467e+00  8.419142e+00  # Hw     SPCE
-    870     288    8 -0.848 -4.659221e+00  3.647833e+00  8.172241e+00  # Ow     SPCE
-    871     288    7  0.424 -3.980844e+00  4.078908e+00  8.767202e+00  # Hw     SPCE
-    872     289    7  0.424 -3.390273e+00 -6.319922e+00 -3.157590e+00  # Hw     SPCE
-    873     289    8 -0.848 -3.810022e+00 -5.627264e+00 -3.744136e+00  # Ow     SPCE
-    874     289    7  0.424 -4.792387e+00 -5.800639e+00 -3.814133e+00  # Hw     SPCE
-    875     290    7  0.424 -1.048564e+01  7.396450e-01 -5.837584e+00  # Hw     SPCE
-    876     290    8 -0.848 -1.139822e+01  1.145721e+00 -5.789679e+00  # Ow     SPCE
-    877     290    7  0.424 -1.137760e+01  2.060483e+00 -6.193146e+00  # Hw     SPCE
-    878     291    7  0.424  1.140006e+01  4.886800e-02  5.684340e+00  # Hw     SPCE
-    879     291    8 -0.848  1.127965e+01  7.213160e-01  4.954055e+00  # Ow     SPCE
-    880     291    7  0.424  1.139588e+01  1.642122e+00  5.326355e+00  # Hw     SPCE
-    881     292    7  0.424  7.693375e+00 -8.291726e+00  1.140009e+01  # Hw     SPCE
-    882     292    8 -0.848  6.694755e+00 -8.239204e+00  1.140007e+01  # Ow     SPCE
-    883     292    7  0.424  6.411420e+00 -7.280183e+00  1.140005e+01  # Hw     SPCE
-    884     293    7  0.424  6.850360e+00  1.140645e+01  3.955226e+00  # Hw     SPCE
-    885     293    8 -0.848  6.045836e+00  1.081836e+01  4.038271e+00  # Ow     SPCE
-    886     293    7  0.424  5.219635e+00  1.138174e+01  4.037380e+00  # Hw     SPCE
-    887     294    7  0.424  1.431440e+00 -6.105767e+00 -8.635102e+00  # Hw     SPCE
-    888     294    8 -0.848  2.375797e+00 -5.834873e+00 -8.448535e+00  # Ow     SPCE
-    889     294    7  0.424  2.814841e+00 -6.528391e+00 -7.877332e+00  # Hw     SPCE
-    890     295    7  0.424 -5.738658e+00 -8.940900e+00  6.508251e+00  # Hw     SPCE
-    891     295    8 -0.848 -5.493203e+00 -9.743480e+00  7.051957e+00  # Ow     SPCE
-    892     295    7  0.424 -4.599226e+00 -1.008328e+01  6.759823e+00  # Hw     SPCE
-    893     296    7  0.424 -2.955721e+00  2.740070e+00  1.124832e+01  # Hw     SPCE
-    894     296    8 -0.848 -2.012948e+00  3.036792e+00  1.140042e+01  # Ow     SPCE
-    895     296    7  0.424 -1.887656e+00  3.954838e+00  1.102426e+01  # Hw     SPCE
-    896     297    7  0.424 -1.047357e+01 -1.100750e+01 -5.458060e+00  # Hw     SPCE
-    897     297    8 -0.848 -1.131423e+01 -1.129778e+01 -5.000863e+00  # Ow     SPCE
-    898     297    7  0.424 -1.114162e+01 -1.140349e+01 -4.021561e+00  # Hw     SPCE
-    899     298    7  0.424 -1.006179e+01 -4.022479e+00  2.059204e+00  # Hw     SPCE
-    900     298    8 -0.848 -9.079895e+00 -4.091704e+00  2.235555e+00  # Ow     SPCE
-    901     298    7  0.424 -8.864435e+00 -5.010915e+00  2.565143e+00  # Hw     SPCE
-    902     299    7  0.424 -2.699562e+00  1.676409e+00  5.842658e+00  # Hw     SPCE
-    903     299    8 -0.848 -2.898233e+00  2.651788e+00  5.938387e+00  # Ow     SPCE
-    904     299    7  0.424 -3.716761e+00  2.878593e+00  5.410588e+00  # Hw     SPCE
-    905     300    7  0.424  1.092921e+01 -8.738343e+00 -7.261444e+00  # Hw     SPCE
-    906     300    8 -0.848  1.146488e+01 -7.980917e+00 -7.634750e+00  # Ow     SPCE
-    907     300    7  0.424  1.094234e+01 -7.527017e+00 -8.356497e+00  # Hw     SPCE
-    908     301    7  0.424  8.773770e+00  9.233553e+00  4.715591e+00  # Hw     SPCE
-    909     301    8 -0.848  8.199146e+00  8.729215e+00  4.071038e+00  # Ow     SPCE
-    910     301    7  0.424  8.434870e+00  8.994559e+00  3.136144e+00  # Hw     SPCE
-    911     302    7  0.424  1.138245e+01 -3.167450e+00  4.848743e+00  # Hw     SPCE
-    912     302    8 -0.848  1.112542e+01 -4.005603e+00  4.367665e+00  # Ow     SPCE
-    913     302    7  0.424  1.138521e+01 -3.930365e+00  3.404936e+00  # Hw     SPCE
-    914     303    7  0.424  1.608743e+00  4.432890e+00  1.746011e+00  # Hw     SPCE
-    915     303    8 -0.848  7.541940e-01  3.919953e+00  1.664514e+00  # Ow     SPCE
-    916     303    7  0.424  7.928670e-01  3.334354e+00  8.548370e-01  # Hw     SPCE
-    917     304    7  0.424 -8.774607e+00  1.416540e-01 -3.402046e+00  # Hw     SPCE
-    918     304    8 -0.848 -8.647904e+00  1.131868e+00 -3.343548e+00  # Ow     SPCE
-    919     304    7  0.424 -7.749243e+00  1.330378e+00 -2.952393e+00  # Hw     SPCE
-    920     305    7  0.424 -7.317969e+00  4.735334e+00 -5.325045e+00  # Hw     SPCE
-    921     305    8 -0.848 -7.610054e+00  3.779982e+00 -5.280438e+00  # Ow     SPCE
-    922     305    7  0.424 -8.606580e+00  3.739154e+00 -5.207859e+00  # Hw     SPCE
-    923     306    7  0.424 -8.072209e+00 -8.722098e+00 -3.617202e+00  # Hw     SPCE
-    924     306    8 -0.848 -8.314055e+00 -7.752236e+00 -3.587543e+00  # Ow     SPCE
-    925     306    7  0.424 -7.491741e+00 -7.208659e+00 -3.419251e+00  # Hw     SPCE
-    926     307    7  0.424  1.010206e+00  7.118780e+00 -1.082385e+01  # Hw     SPCE
-    927     307    8 -0.848  9.341820e-01  8.028830e+00 -1.123131e+01  # Ow     SPCE
-    928     307    7  0.424  1.848912e+00  8.395227e+00 -1.140167e+01  # Hw     SPCE
-    929     308    7  0.424  7.426990e+00  5.477848e+00  8.612493e+00  # Hw     SPCE
-    930     308    8 -0.848  7.617070e+00  4.530299e+00  8.869437e+00  # Ow     SPCE
-    931     308    7  0.424  8.585985e+00  4.332581e+00  8.720742e+00  # Hw     SPCE
-    932     309    7  0.424 -1.379617e+00  8.376476e+00 -3.754854e+00  # Hw     SPCE
-    933     309    8 -0.848 -5.219460e-01  8.630737e+00 -3.307917e+00  # Ow     SPCE
-    934     309    7  0.424 -7.140540e-01  8.972790e+00 -2.388084e+00  # Hw     SPCE
-    935     310    7  0.424  4.311280e+00  1.129372e+01 -7.821470e+00  # Hw     SPCE
-    936     310    8 -0.848  5.304060e+00  1.140013e+01 -7.876812e+00  # Ow     SPCE
-    937     310    7  0.424  5.731799e+00  1.049983e+01 -7.957473e+00  # Hw     SPCE
-    938     311    7  0.424  9.454359e+00 -6.328562e+00 -6.049946e+00  # Hw     SPCE
-    939     311    8 -0.848  1.030003e+01 -5.809344e+00 -5.926454e+00  # Ow     SPCE
-    940     311    7  0.424  1.087442e+01 -6.264715e+00 -5.246226e+00  # Hw     SPCE
-    941     312    7  0.424  6.183776e+00 -5.373044e+00 -7.441550e-01  # Hw     SPCE
-    942     312    8 -0.848  6.846197e+00 -4.637869e+00 -8.880870e-01  # Ow     SPCE
-    943     312    7  0.424  6.361625e+00 -3.771441e+00 -1.008468e+00  # Hw     SPCE
-    944     313    7  0.424 -9.850761e+00 -1.399569e+00  3.597855e+00  # Hw     SPCE
-    945     313    8 -0.848 -9.034599e+00 -1.084468e+00  3.113510e+00  # Ow     SPCE
-    946     313    7  0.424 -9.138658e+00 -1.180030e-01  2.878742e+00  # Hw     SPCE
-    947     314    7  0.424  7.683187e+00  8.023653e+00  1.137583e+01  # Hw     SPCE
-    948     314    8 -0.848  6.914532e+00  8.392697e+00  1.085335e+01  # Ow     SPCE
-    949     314    7  0.424  7.028280e+00  8.164006e+00  9.886524e+00  # Hw     SPCE
-    950     315    7  0.424  6.912320e+00  7.852289e+00  6.695428e+00  # Hw     SPCE
-    951     315    8 -0.848  6.198144e+00  7.187200e+00  6.477234e+00  # Ow     SPCE
-    952     315    7  0.424  6.209123e+00  6.996267e+00  5.495693e+00  # Hw     SPCE
-    953     316    7  0.424 -5.475105e+00 -9.029975e+00 -2.148667e+00  # Hw     SPCE
-    954     316    8 -0.848 -5.237358e+00 -8.172905e+00 -1.691603e+00  # Ow     SPCE
-    955     316    7  0.424 -4.773004e+00 -8.372918e+00 -8.288350e-01  # Hw     SPCE
-    956     317    7  0.424 -5.584788e+00 -4.688362e+00 -1.143711e+00  # Hw     SPCE
-    957     317    8 -0.848 -4.610820e+00 -4.648094e+00 -9.206300e-01  # Ow     SPCE
-    958     317    7  0.424 -4.311866e+00 -3.693973e+00 -9.039530e-01  # Hw     SPCE
-    959     318    7  0.424  4.238995e+00  6.249600e-01 -9.064319e+00  # Hw     SPCE
-    960     318    8 -0.848  4.832481e+00  1.424594e+00 -8.972890e+00  # Ow     SPCE
-    961     318    7  0.424  5.784171e+00  1.126610e+00 -8.898781e+00  # Hw     SPCE
-    962     319    7  0.424  5.067138e+00 -7.631930e+00 -9.522211e+00  # Hw     SPCE
-    963     319    8 -0.848  5.102639e+00 -6.725575e+00 -9.943233e+00  # Ow     SPCE
-    964     319    7  0.424  5.428211e+00 -6.059052e+00 -9.272598e+00  # Hw     SPCE
-    965     320    7  0.424  3.411368e+00 -5.771390e-01  5.520753e+00  # Hw     SPCE
-    966     320    8 -0.848  2.640116e+00 -1.209424e+00  5.594146e+00  # Ow     SPCE
-    967     320    7  0.424  1.798943e+00 -7.421160e-01  5.322023e+00  # Hw     SPCE
-    968     321    7  0.424  2.692476e+00  8.805874e+00 -1.192345e+00  # Hw     SPCE
-    969     321    8 -0.848  1.816216e+00  8.454750e+00 -8.623750e-01  # Ow     SPCE
-    970     321    7  0.424  1.415891e+00  9.108234e+00 -2.199590e-01  # Hw     SPCE
-    971     322    7  0.424 -6.839938e+00 -5.915797e+00 -6.046419e+00  # Hw     SPCE
-    972     322    8 -0.848 -7.775089e+00 -6.166105e+00 -6.297096e+00  # Ow     SPCE
-    973     322    7  0.424 -7.791139e+00 -7.111374e+00 -6.622992e+00  # Hw     SPCE
-    974     323    7  0.424 -7.850996e+00  4.856511e+00 -2.375345e+00  # Hw     SPCE
-    975     323    8 -0.848 -7.022589e+00  4.301005e+00 -2.303541e+00  # Ow     SPCE
-    976     323    7  0.424 -6.970325e+00  3.896973e+00 -1.390291e+00  # Hw     SPCE
-    977     324    7  0.424 -4.995510e-01  9.031173e+00  2.309447e+00  # Hw     SPCE
-    978     324    8 -0.848  2.574150e-01  8.856996e+00  2.939261e+00  # Ow     SPCE
-    979     324    7  0.424  3.257380e-01  7.874892e+00  3.114766e+00  # Hw     SPCE
-    980     325    7  0.424 -5.704083e+00 -6.190855e+00  5.216556e+00  # Hw     SPCE
-    981     325    8 -0.848 -4.732007e+00 -6.425448e+00  5.222492e+00  # Ow     SPCE
-    982     325    7  0.424 -4.541496e+00 -7.075459e+00  4.486836e+00  # Hw     SPCE
-    983     326    7  0.424  1.432295e+00  1.140161e+01  1.130171e+01  # Hw     SPCE
-    984     326    8 -0.848  4.351620e-01  1.139119e+01  1.122677e+01  # Ow     SPCE
-    985     326    7  0.424  9.722500e-02  1.046687e+01  1.140407e+01  # Hw     SPCE
-    986     327    7  0.424 -6.409939e+00  2.841223e+00  1.129545e+01  # Hw     SPCE
-    987     327    8 -0.848 -6.908388e+00  3.702576e+00  1.139353e+01  # Ow     SPCE
-    988     327    7  0.424 -7.891500e+00  3.519739e+00  1.140137e+01  # Hw     SPCE
-    989     328    7  0.424 -9.549911e+00  2.775207e+00  3.432940e-01  # Hw     SPCE
-    990     328    8 -0.848 -9.917439e+00  1.904378e+00  6.697590e-01  # Ow     SPCE
-    991     328    7  0.424 -1.079249e+01  2.062443e+00  1.127244e+00  # Hw     SPCE
-    992     329    7  0.424  9.125509e+00 -1.558619e+00  1.140124e+01  # Hw     SPCE
-    993     329    8 -0.848  8.475417e+00 -7.987630e-01  1.140157e+01  # Ow     SPCE
-    994     329    7  0.424  8.975136e+00  6.742300e-02  1.139996e+01  # Hw     SPCE
-    995     330    7  0.424  1.140683e+01  5.096285e+00  8.069098e+00  # Hw     SPCE
-    996     330    8 -0.848  1.137155e+01  4.210612e+00  7.606131e+00  # Ow     SPCE
-    997     330    7  0.424  1.139878e+01  4.350576e+00  6.616349e+00  # Hw     SPCE
-    998     331    7  0.424 -1.140536e+01  4.272576e+00  1.138480e+01  # Hw     SPCE
-    999     331    8 -0.848 -1.083400e+01  3.661020e+00  1.083750e+01  # Ow     SPCE
-   1000     331    7  0.424 -1.141055e+01  3.142261e+00  1.020625e+01  # Hw     SPCE
-   1001     332    7  0.424  2.138866e+00 -4.636245e+00 -1.134554e+01  # Hw     SPCE
-   1002     332    8 -0.848  2.899515e+00 -5.283435e+00 -1.139612e+01  # Ow     SPCE
-   1003     332    7  0.424  2.541857e+00 -6.216999e+00 -1.141930e+01  # Hw     SPCE
-   1004     333    7  0.424 -7.976182e+00 -3.504389e+00  7.225288e+00  # Hw     SPCE
-   1005     333    8 -0.848 -8.007417e+00 -3.319096e+00  6.243101e+00  # Ow     SPCE
-   1006     333    7  0.424 -7.858561e+00 -4.169558e+00  5.738566e+00  # Hw     SPCE
-   1007     334    7  0.424 -1.140111e+01 -8.668803e+00  1.112555e+01  # Hw     SPCE
-   1008     334    8 -0.848 -1.079858e+01 -7.881809e+00  1.125818e+01  # Ow     SPCE
-   1009     334    7  0.424 -1.133939e+01 -7.040898e+00  1.123842e+01  # Hw     SPCE
-   1010     335    7  0.424  1.140572e+01  1.093268e+01  9.743255e+00  # Hw     SPCE
-   1011     335    8 -0.848  1.139217e+01  1.033496e+01  1.054484e+01  # Ow     SPCE
-   1012     335    7  0.424  1.140346e+01  1.089131e+01  1.137571e+01  # Hw     SPCE
-   1013     336    7  0.424  5.727271e+00 -3.044354e+00 -8.817674e+00  # Hw     SPCE
-   1014     336    8 -0.848  4.846823e+00 -2.722241e+00 -8.469744e+00  # Ow     SPCE
-   1015     336    7  0.424  4.151545e+00 -3.424975e+00 -8.620587e+00  # Hw     SPCE
-   1016     337    7  0.424 -4.494529e+00 -6.745850e-01 -8.878733e+00  # Hw     SPCE
-   1017     337    8 -0.848 -4.762830e+00  2.659450e-01 -8.670364e+00  # Ow     SPCE
-   1018     337    7  0.424 -4.311740e+00  5.625280e-01 -7.828607e+00  # Hw     SPCE
-   1019     338    7  0.424  1.109452e+01 -1.143153e+01 -1.057877e+01  # Hw     SPCE
-   1020     338    8 -0.848  1.144152e+01 -1.101840e+01 -1.142074e+01  # Ow     SPCE
-   1021     338    7  0.424  1.128000e+01 -1.003177e+01 -1.139907e+01  # Hw     SPCE
-   1022     339    7  0.424 -5.939133e+00 -7.100578e+00  1.138740e+01  # Hw     SPCE
-   1023     339    8 -0.848 -4.946706e+00 -6.977828e+00  1.139204e+01  # Ow     SPCE
-   1024     339    7  0.424 -4.500180e+00 -7.872598e+00  1.139246e+01  # Hw     SPCE
-   1025     340    7  0.424  4.901318e+00 -9.954390e+00 -1.141785e+01  # Hw     SPCE
-   1026     340    8 -0.848  4.734940e+00 -1.094044e+01 -1.141342e+01  # Ow     SPCE
-   1027     340    7  0.424  5.609152e+00 -1.142595e+01 -1.140745e+01  # Hw     SPCE
-   1028     341    7  0.424  8.645495e+00  9.992272e+00 -9.645612e+00  # Hw     SPCE
-   1029     341    8 -0.848  8.348791e+00  9.067093e+00 -9.408948e+00  # Ow     SPCE
-   1030     341    7  0.424  7.652237e+00  8.763864e+00 -1.005923e+01  # Hw     SPCE
-   1031     342    7  0.424 -8.535414e+00 -1.139997e+01 -2.349888e+00  # Hw     SPCE
-   1032     342    8 -0.848 -8.460360e+00 -1.083758e+01 -1.526432e+00  # Ow     SPCE
-   1033     342    7  0.424 -8.634073e+00 -1.140266e+01 -7.198930e-01  # Hw     SPCE
-   1034     343    7  0.424  1.140369e+01 -2.493969e+00 -6.266498e+00  # Hw     SPCE
-   1035     343    8 -0.848  1.136408e+01 -2.137162e+00 -7.199836e+00  # Ow     SPCE
-   1036     343    7  0.424  1.141430e+01 -1.138677e+00 -7.177374e+00  # Hw     SPCE
-   1037     344    7  0.424  1.140278e+01 -3.920090e+00 -3.452819e+00  # Hw     SPCE
-   1038     344    8 -0.848  1.095880e+01 -3.146518e+00 -3.000636e+00  # Ow     SPCE
-   1039     344    7  0.424  1.141001e+01 -2.296959e+00 -3.273883e+00  # Hw     SPCE
-   1040     345    7  0.424  5.433106e+00 -2.904278e+00 -3.861121e+00  # Hw     SPCE
-   1041     345    8 -0.848  4.518072e+00 -2.763881e+00 -4.239278e+00  # Ow     SPCE
-   1042     345    7  0.424  4.017509e+00 -2.113448e+00 -3.667987e+00  # Hw     SPCE
-   1043     346    7  0.424  2.439068e+00  1.634801e+00  3.117307e+00  # Hw     SPCE
-   1044     346    8 -0.848  3.335346e+00  1.636277e+00  2.673818e+00  # Ow     SPCE
-   1045     346    7  0.424  3.519737e+00  7.306690e-01  2.291883e+00  # Hw     SPCE
-   1046     347    7  0.424  1.019880e+01  1.138168e+01  1.388952e+00  # Hw     SPCE
-   1047     347    8 -0.848  1.118206e+01  1.128757e+01  1.232880e+00  # Ow     SPCE
-   1048     347    7  0.424  1.137491e+01  1.138068e+01  2.560800e-01  # Hw     SPCE
-   1049     348    7  0.424 -2.868685e+00  2.370345e+00 -4.730381e+00  # Hw     SPCE
-   1050     348    8 -0.848 -3.262546e+00  2.386979e+00 -5.649400e+00  # Ow     SPCE
-   1051     348    7  0.424 -2.575479e+00  2.709062e+00 -6.300708e+00  # Hw     SPCE
-   1052     349    7  0.424 -1.139800e+01 -3.733391e+00 -7.578013e+00  # Hw     SPCE
-   1053     349    8 -0.848 -1.141349e+01 -4.659823e+00 -7.201871e+00  # Ow     SPCE
-   1054     349    7  0.424 -1.051166e+01 -4.884942e+00 -6.833066e+00  # Hw     SPCE
-   1055     350    7  0.424  1.017000e-02  8.512430e-01 -5.474616e+00  # Hw     SPCE
-   1056     350    8 -0.848  8.017330e-01  1.456860e+00 -5.393032e+00  # Ow     SPCE
-   1057     350    7  0.424  4.919770e-01  2.383237e+00 -5.178846e+00  # Hw     SPCE
-   1058     351    7  0.424  2.176588e+00  1.140173e+01 -1.048294e+01  # Hw     SPCE
-   1059     351    8 -0.848  1.279981e+00  1.107658e+01 -1.018232e+01  # Ow     SPCE
-   1060     351    7  0.424  1.384556e+00  1.053326e+01 -9.349332e+00  # Hw     SPCE
-   1061     352    7  0.424  3.987510e-01 -6.879172e+00 -2.447579e+00  # Hw     SPCE
-   1062     352    8 -0.848 -1.671340e-01 -6.069918e+00 -2.605320e+00  # Ow     SPCE
-   1063     352    7  0.424  2.919480e-01 -5.264109e+00 -2.231267e+00  # Hw     SPCE
-   1064     353    7  0.424  8.807161e+00 -5.562229e+00  5.462933e+00  # Hw     SPCE
-   1065     353    8 -0.848  7.822498e+00 -5.462782e+00  5.319585e+00  # Ow     SPCE
-   1066     353    7  0.424  7.657037e+00 -4.793422e+00  4.595306e+00  # Hw     SPCE
-   1067     354    7  0.424 -1.007086e+01  8.283920e+00 -3.301073e+00  # Hw     SPCE
-   1068     354    8 -0.848 -9.107346e+00  8.330730e+00 -3.564613e+00  # Ow     SPCE
-   1069     354    7  0.424 -8.814505e+00  7.441728e+00 -3.916635e+00  # Hw     SPCE
-   1070     355    7  0.424  6.541665e+00  1.140185e+01  6.938933e+00  # Hw     SPCE
-   1071     355    8 -0.848  7.348701e+00  1.081189e+01  6.913656e+00  # Ow     SPCE
-   1072     355    7  0.424  8.172086e+00  1.137594e+01  6.851301e+00  # Hw     SPCE
-   1073     356    7  0.424  1.376664e+00  1.139109e+01 -2.990883e+00  # Hw     SPCE
-   1074     356    8 -0.848  2.082163e+00  1.113762e+01 -3.652718e+00  # Ow     SPCE
-   1075     356    7  0.424  1.787053e+00  1.140007e+01 -4.571429e+00  # Hw     SPCE
-   1076     357    7  0.424 -2.416764e+00 -7.852200e-01 -3.924778e+00  # Hw     SPCE
-   1077     357    8 -0.848 -2.608735e+00 -1.528863e+00 -4.565201e+00  # Ow     SPCE
-   1078     357    7  0.424 -2.557615e+00 -2.404255e+00 -4.084499e+00  # Hw     SPCE
-   1079     358    7  0.424 -1.652816e+00 -2.035246e+00 -9.604180e-01  # Hw     SPCE
-   1080     358    8 -0.848 -9.684020e-01 -2.485966e+00 -3.873320e-01  # Ow     SPCE
-   1081     358    7  0.424 -1.228614e+00 -3.441145e+00 -2.461880e-01  # Hw     SPCE
-   1082     359    7  0.424  8.876415e+00  9.519043e+00 -5.731353e+00  # Hw     SPCE
-   1083     359    8 -0.848  8.287011e+00  9.780121e+00 -6.495840e+00  # Ow     SPCE
-   1084     359    7  0.424  8.465079e+00  1.073235e+01 -6.743929e+00  # Hw     SPCE
-   1085     360    7  0.424  3.460110e+00  8.459645e+00 -4.108028e+00  # Hw     SPCE
-   1086     360    8 -0.848  4.262708e+00  8.004795e+00 -4.493965e+00  # Ow     SPCE
-   1087     360    7  0.424  4.045043e+00  7.663922e+00 -5.408529e+00  # Hw     SPCE
-   1088     361    7  0.424  1.140370e+01  5.992628e+00 -9.931895e+00  # Hw     SPCE
-   1089     361    8 -0.848  1.140384e+01  5.210091e+00 -1.055450e+01  # Ow     SPCE
-   1090     361    7  0.424  1.094227e+01  5.461038e+00 -1.140536e+01  # Hw     SPCE
-
-Bonds
-
-      1    1       2       1  # CT-CT
-      2    2       3       2  # HC-CT
-      3    2       4       2  # HC-CT
-      4    2       5       2  # HC-CT
-      5    2       6       1  # HC-CT
-      6    2       7       1  # HC-CT
-      7    2       8       1  # HC-CT
-      8    3       9       1  # CT-OH
-      9    4      10       9  # HO-OH
-     10    5      12      11  # Ow-Hw
-     11    5      13      12  # Ow-Hw
-     12    5      15      14  # Ow-Hw
-     13    5      16      15  # Ow-Hw
-     14    5      18      17  # Ow-Hw
-     15    5      19      18  # Ow-Hw
-     16    5      21      20  # Ow-Hw
-     17    5      22      21  # Ow-Hw
-     18    5      24      23  # Ow-Hw
-     19    5      25      24  # Ow-Hw
-     20    5      27      26  # Ow-Hw
-     21    5      28      27  # Ow-Hw
-     22    5      30      29  # Ow-Hw
-     23    5      31      30  # Ow-Hw
-     24    5      33      32  # Ow-Hw
-     25    5      34      33  # Ow-Hw
-     26    5      36      35  # Ow-Hw
-     27    5      37      36  # Ow-Hw
-     28    5      39      38  # Ow-Hw
-     29    5      40      39  # Ow-Hw
-     30    5      42      41  # Ow-Hw
-     31    5      43      42  # Ow-Hw
-     32    5      45      44  # Ow-Hw
-     33    5      46      45  # Ow-Hw
-     34    5      48      47  # Ow-Hw
-     35    5      49      48  # Ow-Hw
-     36    5      51      50  # Ow-Hw
-     37    5      52      51  # Ow-Hw
-     38    5      54      53  # Ow-Hw
-     39    5      55      54  # Ow-Hw
-     40    5      57      56  # Ow-Hw
-     41    5      58      57  # Ow-Hw
-     42    5      60      59  # Ow-Hw
-     43    5      61      60  # Ow-Hw
-     44    5      63      62  # Ow-Hw
-     45    5      64      63  # Ow-Hw
-     46    5      66      65  # Ow-Hw
-     47    5      67      66  # Ow-Hw
-     48    5      69      68  # Ow-Hw
-     49    5      70      69  # Ow-Hw
-     50    5      72      71  # Ow-Hw
-     51    5      73      72  # Ow-Hw
-     52    5      75      74  # Ow-Hw
-     53    5      76      75  # Ow-Hw
-     54    5      78      77  # Ow-Hw
-     55    5      79      78  # Ow-Hw
-     56    5      81      80  # Ow-Hw
-     57    5      82      81  # Ow-Hw
-     58    5      84      83  # Ow-Hw
-     59    5      85      84  # Ow-Hw
-     60    5      87      86  # Ow-Hw
-     61    5      88      87  # Ow-Hw
-     62    5      90      89  # Ow-Hw
-     63    5      91      90  # Ow-Hw
-     64    5      93      92  # Ow-Hw
-     65    5      94      93  # Ow-Hw
-     66    5      96      95  # Ow-Hw
-     67    5      97      96  # Ow-Hw
-     68    5      99      98  # Ow-Hw
-     69    5     100      99  # Ow-Hw
-     70    5     102     101  # Ow-Hw
-     71    5     103     102  # Ow-Hw
-     72    5     105     104  # Ow-Hw
-     73    5     106     105  # Ow-Hw
-     74    5     108     107  # Ow-Hw
-     75    5     109     108  # Ow-Hw
-     76    5     111     110  # Ow-Hw
-     77    5     112     111  # Ow-Hw
-     78    5     114     113  # Ow-Hw
-     79    5     115     114  # Ow-Hw
-     80    5     117     116  # Ow-Hw
-     81    5     118     117  # Ow-Hw
-     82    5     120     119  # Ow-Hw
-     83    5     121     120  # Ow-Hw
-     84    5     123     122  # Ow-Hw
-     85    5     124     123  # Ow-Hw
-     86    5     126     125  # Ow-Hw
-     87    5     127     126  # Ow-Hw
-     88    5     129     128  # Ow-Hw
-     89    5     130     129  # Ow-Hw
-     90    5     132     131  # Ow-Hw
-     91    5     133     132  # Ow-Hw
-     92    5     135     134  # Ow-Hw
-     93    5     136     135  # Ow-Hw
-     94    5     138     137  # Ow-Hw
-     95    5     139     138  # Ow-Hw
-     96    5     141     140  # Ow-Hw
-     97    5     142     141  # Ow-Hw
-     98    5     144     143  # Ow-Hw
-     99    5     145     144  # Ow-Hw
-    100    5     147     146  # Ow-Hw
-    101    5     148     147  # Ow-Hw
-    102    5     150     149  # Ow-Hw
-    103    5     151     150  # Ow-Hw
-    104    5     153     152  # Ow-Hw
-    105    5     154     153  # Ow-Hw
-    106    5     156     155  # Ow-Hw
-    107    5     157     156  # Ow-Hw
-    108    5     159     158  # Ow-Hw
-    109    5     160     159  # Ow-Hw
-    110    5     162     161  # Ow-Hw
-    111    5     163     162  # Ow-Hw
-    112    5     165     164  # Ow-Hw
-    113    5     166     165  # Ow-Hw
-    114    5     168     167  # Ow-Hw
-    115    5     169     168  # Ow-Hw
-    116    5     171     170  # Ow-Hw
-    117    5     172     171  # Ow-Hw
-    118    5     174     173  # Ow-Hw
-    119    5     175     174  # Ow-Hw
-    120    5     177     176  # Ow-Hw
-    121    5     178     177  # Ow-Hw
-    122    5     180     179  # Ow-Hw
-    123    5     181     180  # Ow-Hw
-    124    5     183     182  # Ow-Hw
-    125    5     184     183  # Ow-Hw
-    126    5     186     185  # Ow-Hw
-    127    5     187     186  # Ow-Hw
-    128    5     189     188  # Ow-Hw
-    129    5     190     189  # Ow-Hw
-    130    5     192     191  # Ow-Hw
-    131    5     193     192  # Ow-Hw
-    132    5     195     194  # Ow-Hw
-    133    5     196     195  # Ow-Hw
-    134    5     198     197  # Ow-Hw
-    135    5     199     198  # Ow-Hw
-    136    5     201     200  # Ow-Hw
-    137    5     202     201  # Ow-Hw
-    138    5     204     203  # Ow-Hw
-    139    5     205     204  # Ow-Hw
-    140    5     207     206  # Ow-Hw
-    141    5     208     207  # Ow-Hw
-    142    5     210     209  # Ow-Hw
-    143    5     211     210  # Ow-Hw
-    144    5     213     212  # Ow-Hw
-    145    5     214     213  # Ow-Hw
-    146    5     216     215  # Ow-Hw
-    147    5     217     216  # Ow-Hw
-    148    5     219     218  # Ow-Hw
-    149    5     220     219  # Ow-Hw
-    150    5     222     221  # Ow-Hw
-    151    5     223     222  # Ow-Hw
-    152    5     225     224  # Ow-Hw
-    153    5     226     225  # Ow-Hw
-    154    5     228     227  # Ow-Hw
-    155    5     229     228  # Ow-Hw
-    156    5     231     230  # Ow-Hw
-    157    5     232     231  # Ow-Hw
-    158    5     234     233  # Ow-Hw
-    159    5     235     234  # Ow-Hw
-    160    5     237     236  # Ow-Hw
-    161    5     238     237  # Ow-Hw
-    162    5     240     239  # Ow-Hw
-    163    5     241     240  # Ow-Hw
-    164    5     243     242  # Ow-Hw
-    165    5     244     243  # Ow-Hw
-    166    5     246     245  # Ow-Hw
-    167    5     247     246  # Ow-Hw
-    168    5     249     248  # Ow-Hw
-    169    5     250     249  # Ow-Hw
-    170    5     252     251  # Ow-Hw
-    171    5     253     252  # Ow-Hw
-    172    5     255     254  # Ow-Hw
-    173    5     256     255  # Ow-Hw
-    174    5     258     257  # Ow-Hw
-    175    5     259     258  # Ow-Hw
-    176    5     261     260  # Ow-Hw
-    177    5     262     261  # Ow-Hw
-    178    5     264     263  # Ow-Hw
-    179    5     265     264  # Ow-Hw
-    180    5     267     266  # Ow-Hw
-    181    5     268     267  # Ow-Hw
-    182    5     270     269  # Ow-Hw
-    183    5     271     270  # Ow-Hw
-    184    5     273     272  # Ow-Hw
-    185    5     274     273  # Ow-Hw
-    186    5     276     275  # Ow-Hw
-    187    5     277     276  # Ow-Hw
-    188    5     279     278  # Ow-Hw
-    189    5     280     279  # Ow-Hw
-    190    5     282     281  # Ow-Hw
-    191    5     283     282  # Ow-Hw
-    192    5     285     284  # Ow-Hw
-    193    5     286     285  # Ow-Hw
-    194    5     288     287  # Ow-Hw
-    195    5     289     288  # Ow-Hw
-    196    5     291     290  # Ow-Hw
-    197    5     292     291  # Ow-Hw
-    198    5     294     293  # Ow-Hw
-    199    5     295     294  # Ow-Hw
-    200    5     297     296  # Ow-Hw
-    201    5     298     297  # Ow-Hw
-    202    5     300     299  # Ow-Hw
-    203    5     301     300  # Ow-Hw
-    204    5     303     302  # Ow-Hw
-    205    5     304     303  # Ow-Hw
-    206    5     306     305  # Ow-Hw
-    207    5     307     306  # Ow-Hw
-    208    5     309     308  # Ow-Hw
-    209    5     310     309  # Ow-Hw
-    210    5     312     311  # Ow-Hw
-    211    5     313     312  # Ow-Hw
-    212    5     315     314  # Ow-Hw
-    213    5     316     315  # Ow-Hw
-    214    5     318     317  # Ow-Hw
-    215    5     319     318  # Ow-Hw
-    216    5     321     320  # Ow-Hw
-    217    5     322     321  # Ow-Hw
-    218    5     324     323  # Ow-Hw
-    219    5     325     324  # Ow-Hw
-    220    5     327     326  # Ow-Hw
-    221    5     328     327  # Ow-Hw
-    222    5     330     329  # Ow-Hw
-    223    5     331     330  # Ow-Hw
-    224    5     333     332  # Ow-Hw
-    225    5     334     333  # Ow-Hw
-    226    5     336     335  # Ow-Hw
-    227    5     337     336  # Ow-Hw
-    228    5     339     338  # Ow-Hw
-    229    5     340     339  # Ow-Hw
-    230    5     342     341  # Ow-Hw
-    231    5     343     342  # Ow-Hw
-    232    5     345     344  # Ow-Hw
-    233    5     346     345  # Ow-Hw
-    234    5     348     347  # Ow-Hw
-    235    5     349     348  # Ow-Hw
-    236    5     351     350  # Ow-Hw
-    237    5     352     351  # Ow-Hw
-    238    5     354     353  # Ow-Hw
-    239    5     355     354  # Ow-Hw
-    240    5     357     356  # Ow-Hw
-    241    5     358     357  # Ow-Hw
-    242    5     360     359  # Ow-Hw
-    243    5     361     360  # Ow-Hw
-    244    5     363     362  # Ow-Hw
-    245    5     364     363  # Ow-Hw
-    246    5     366     365  # Ow-Hw
-    247    5     367     366  # Ow-Hw
-    248    5     369     368  # Ow-Hw
-    249    5     370     369  # Ow-Hw
-    250    5     372     371  # Ow-Hw
-    251    5     373     372  # Ow-Hw
-    252    5     375     374  # Ow-Hw
-    253    5     376     375  # Ow-Hw
-    254    5     378     377  # Ow-Hw
-    255    5     379     378  # Ow-Hw
-    256    5     381     380  # Ow-Hw
-    257    5     382     381  # Ow-Hw
-    258    5     384     383  # Ow-Hw
-    259    5     385     384  # Ow-Hw
-    260    5     387     386  # Ow-Hw
-    261    5     388     387  # Ow-Hw
-    262    5     390     389  # Ow-Hw
-    263    5     391     390  # Ow-Hw
-    264    5     393     392  # Ow-Hw
-    265    5     394     393  # Ow-Hw
-    266    5     396     395  # Ow-Hw
-    267    5     397     396  # Ow-Hw
-    268    5     399     398  # Ow-Hw
-    269    5     400     399  # Ow-Hw
-    270    5     402     401  # Ow-Hw
-    271    5     403     402  # Ow-Hw
-    272    5     405     404  # Ow-Hw
-    273    5     406     405  # Ow-Hw
-    274    5     408     407  # Ow-Hw
-    275    5     409     408  # Ow-Hw
-    276    5     411     410  # Ow-Hw
-    277    5     412     411  # Ow-Hw
-    278    5     414     413  # Ow-Hw
-    279    5     415     414  # Ow-Hw
-    280    5     417     416  # Ow-Hw
-    281    5     418     417  # Ow-Hw
-    282    5     420     419  # Ow-Hw
-    283    5     421     420  # Ow-Hw
-    284    5     423     422  # Ow-Hw
-    285    5     424     423  # Ow-Hw
-    286    5     426     425  # Ow-Hw
-    287    5     427     426  # Ow-Hw
-    288    5     429     428  # Ow-Hw
-    289    5     430     429  # Ow-Hw
-    290    5     432     431  # Ow-Hw
-    291    5     433     432  # Ow-Hw
-    292    5     435     434  # Ow-Hw
-    293    5     436     435  # Ow-Hw
-    294    5     438     437  # Ow-Hw
-    295    5     439     438  # Ow-Hw
-    296    5     441     440  # Ow-Hw
-    297    5     442     441  # Ow-Hw
-    298    5     444     443  # Ow-Hw
-    299    5     445     444  # Ow-Hw
-    300    5     447     446  # Ow-Hw
-    301    5     448     447  # Ow-Hw
-    302    5     450     449  # Ow-Hw
-    303    5     451     450  # Ow-Hw
-    304    5     453     452  # Ow-Hw
-    305    5     454     453  # Ow-Hw
-    306    5     456     455  # Ow-Hw
-    307    5     457     456  # Ow-Hw
-    308    5     459     458  # Ow-Hw
-    309    5     460     459  # Ow-Hw
-    310    5     462     461  # Ow-Hw
-    311    5     463     462  # Ow-Hw
-    312    5     465     464  # Ow-Hw
-    313    5     466     465  # Ow-Hw
-    314    5     468     467  # Ow-Hw
-    315    5     469     468  # Ow-Hw
-    316    5     471     470  # Ow-Hw
-    317    5     472     471  # Ow-Hw
-    318    5     474     473  # Ow-Hw
-    319    5     475     474  # Ow-Hw
-    320    5     477     476  # Ow-Hw
-    321    5     478     477  # Ow-Hw
-    322    5     480     479  # Ow-Hw
-    323    5     481     480  # Ow-Hw
-    324    5     483     482  # Ow-Hw
-    325    5     484     483  # Ow-Hw
-    326    5     486     485  # Ow-Hw
-    327    5     487     486  # Ow-Hw
-    328    5     489     488  # Ow-Hw
-    329    5     490     489  # Ow-Hw
-    330    5     492     491  # Ow-Hw
-    331    5     493     492  # Ow-Hw
-    332    5     495     494  # Ow-Hw
-    333    5     496     495  # Ow-Hw
-    334    5     498     497  # Ow-Hw
-    335    5     499     498  # Ow-Hw
-    336    5     501     500  # Ow-Hw
-    337    5     502     501  # Ow-Hw
-    338    5     504     503  # Ow-Hw
-    339    5     505     504  # Ow-Hw
-    340    5     507     506  # Ow-Hw
-    341    5     508     507  # Ow-Hw
-    342    5     510     509  # Ow-Hw
-    343    5     511     510  # Ow-Hw
-    344    5     513     512  # Ow-Hw
-    345    5     514     513  # Ow-Hw
-    346    5     516     515  # Ow-Hw
-    347    5     517     516  # Ow-Hw
-    348    5     519     518  # Ow-Hw
-    349    5     520     519  # Ow-Hw
-    350    5     522     521  # Ow-Hw
-    351    5     523     522  # Ow-Hw
-    352    5     525     524  # Ow-Hw
-    353    5     526     525  # Ow-Hw
-    354    5     528     527  # Ow-Hw
-    355    5     529     528  # Ow-Hw
-    356    5     531     530  # Ow-Hw
-    357    5     532     531  # Ow-Hw
-    358    5     534     533  # Ow-Hw
-    359    5     535     534  # Ow-Hw
-    360    5     537     536  # Ow-Hw
-    361    5     538     537  # Ow-Hw
-    362    5     540     539  # Ow-Hw
-    363    5     541     540  # Ow-Hw
-    364    5     543     542  # Ow-Hw
-    365    5     544     543  # Ow-Hw
-    366    5     546     545  # Ow-Hw
-    367    5     547     546  # Ow-Hw
-    368    5     549     548  # Ow-Hw
-    369    5     550     549  # Ow-Hw
-    370    5     552     551  # Ow-Hw
-    371    5     553     552  # Ow-Hw
-    372    5     555     554  # Ow-Hw
-    373    5     556     555  # Ow-Hw
-    374    5     558     557  # Ow-Hw
-    375    5     559     558  # Ow-Hw
-    376    5     561     560  # Ow-Hw
-    377    5     562     561  # Ow-Hw
-    378    5     564     563  # Ow-Hw
-    379    5     565     564  # Ow-Hw
-    380    5     567     566  # Ow-Hw
-    381    5     568     567  # Ow-Hw
-    382    5     570     569  # Ow-Hw
-    383    5     571     570  # Ow-Hw
-    384    5     573     572  # Ow-Hw
-    385    5     574     573  # Ow-Hw
-    386    5     576     575  # Ow-Hw
-    387    5     577     576  # Ow-Hw
-    388    5     579     578  # Ow-Hw
-    389    5     580     579  # Ow-Hw
-    390    5     582     581  # Ow-Hw
-    391    5     583     582  # Ow-Hw
-    392    5     585     584  # Ow-Hw
-    393    5     586     585  # Ow-Hw
-    394    5     588     587  # Ow-Hw
-    395    5     589     588  # Ow-Hw
-    396    5     591     590  # Ow-Hw
-    397    5     592     591  # Ow-Hw
-    398    5     594     593  # Ow-Hw
-    399    5     595     594  # Ow-Hw
-    400    5     597     596  # Ow-Hw
-    401    5     598     597  # Ow-Hw
-    402    5     600     599  # Ow-Hw
-    403    5     601     600  # Ow-Hw
-    404    5     603     602  # Ow-Hw
-    405    5     604     603  # Ow-Hw
-    406    5     606     605  # Ow-Hw
-    407    5     607     606  # Ow-Hw
-    408    5     609     608  # Ow-Hw
-    409    5     610     609  # Ow-Hw
-    410    5     612     611  # Ow-Hw
-    411    5     613     612  # Ow-Hw
-    412    5     615     614  # Ow-Hw
-    413    5     616     615  # Ow-Hw
-    414    5     618     617  # Ow-Hw
-    415    5     619     618  # Ow-Hw
-    416    5     621     620  # Ow-Hw
-    417    5     622     621  # Ow-Hw
-    418    5     624     623  # Ow-Hw
-    419    5     625     624  # Ow-Hw
-    420    5     627     626  # Ow-Hw
-    421    5     628     627  # Ow-Hw
-    422    5     630     629  # Ow-Hw
-    423    5     631     630  # Ow-Hw
-    424    5     633     632  # Ow-Hw
-    425    5     634     633  # Ow-Hw
-    426    5     636     635  # Ow-Hw
-    427    5     637     636  # Ow-Hw
-    428    5     639     638  # Ow-Hw
-    429    5     640     639  # Ow-Hw
-    430    5     642     641  # Ow-Hw
-    431    5     643     642  # Ow-Hw
-    432    5     645     644  # Ow-Hw
-    433    5     646     645  # Ow-Hw
-    434    5     648     647  # Ow-Hw
-    435    5     649     648  # Ow-Hw
-    436    5     651     650  # Ow-Hw
-    437    5     652     651  # Ow-Hw
-    438    5     654     653  # Ow-Hw
-    439    5     655     654  # Ow-Hw
-    440    5     657     656  # Ow-Hw
-    441    5     658     657  # Ow-Hw
-    442    5     660     659  # Ow-Hw
-    443    5     661     660  # Ow-Hw
-    444    5     663     662  # Ow-Hw
-    445    5     664     663  # Ow-Hw
-    446    5     666     665  # Ow-Hw
-    447    5     667     666  # Ow-Hw
-    448    5     669     668  # Ow-Hw
-    449    5     670     669  # Ow-Hw
-    450    5     672     671  # Ow-Hw
-    451    5     673     672  # Ow-Hw
-    452    5     675     674  # Ow-Hw
-    453    5     676     675  # Ow-Hw
-    454    5     678     677  # Ow-Hw
-    455    5     679     678  # Ow-Hw
-    456    5     681     680  # Ow-Hw
-    457    5     682     681  # Ow-Hw
-    458    5     684     683  # Ow-Hw
-    459    5     685     684  # Ow-Hw
-    460    5     687     686  # Ow-Hw
-    461    5     688     687  # Ow-Hw
-    462    5     690     689  # Ow-Hw
-    463    5     691     690  # Ow-Hw
-    464    5     693     692  # Ow-Hw
-    465    5     694     693  # Ow-Hw
-    466    5     696     695  # Ow-Hw
-    467    5     697     696  # Ow-Hw
-    468    5     699     698  # Ow-Hw
-    469    5     700     699  # Ow-Hw
-    470    5     702     701  # Ow-Hw
-    471    5     703     702  # Ow-Hw
-    472    5     705     704  # Ow-Hw
-    473    5     706     705  # Ow-Hw
-    474    5     708     707  # Ow-Hw
-    475    5     709     708  # Ow-Hw
-    476    5     711     710  # Ow-Hw
-    477    5     712     711  # Ow-Hw
-    478    5     714     713  # Ow-Hw
-    479    5     715     714  # Ow-Hw
-    480    5     717     716  # Ow-Hw
-    481    5     718     717  # Ow-Hw
-    482    5     720     719  # Ow-Hw
-    483    5     721     720  # Ow-Hw
-    484    5     723     722  # Ow-Hw
-    485    5     724     723  # Ow-Hw
-    486    5     726     725  # Ow-Hw
-    487    5     727     726  # Ow-Hw
-    488    5     729     728  # Ow-Hw
-    489    5     730     729  # Ow-Hw
-    490    5     732     731  # Ow-Hw
-    491    5     733     732  # Ow-Hw
-    492    5     735     734  # Ow-Hw
-    493    5     736     735  # Ow-Hw
-    494    5     738     737  # Ow-Hw
-    495    5     739     738  # Ow-Hw
-    496    5     741     740  # Ow-Hw
-    497    5     742     741  # Ow-Hw
-    498    5     744     743  # Ow-Hw
-    499    5     745     744  # Ow-Hw
-    500    5     747     746  # Ow-Hw
-    501    5     748     747  # Ow-Hw
-    502    5     750     749  # Ow-Hw
-    503    5     751     750  # Ow-Hw
-    504    5     753     752  # Ow-Hw
-    505    5     754     753  # Ow-Hw
-    506    5     756     755  # Ow-Hw
-    507    5     757     756  # Ow-Hw
-    508    5     759     758  # Ow-Hw
-    509    5     760     759  # Ow-Hw
-    510    5     762     761  # Ow-Hw
-    511    5     763     762  # Ow-Hw
-    512    5     765     764  # Ow-Hw
-    513    5     766     765  # Ow-Hw
-    514    5     768     767  # Ow-Hw
-    515    5     769     768  # Ow-Hw
-    516    5     771     770  # Ow-Hw
-    517    5     772     771  # Ow-Hw
-    518    5     774     773  # Ow-Hw
-    519    5     775     774  # Ow-Hw
-    520    5     777     776  # Ow-Hw
-    521    5     778     777  # Ow-Hw
-    522    5     780     779  # Ow-Hw
-    523    5     781     780  # Ow-Hw
-    524    5     783     782  # Ow-Hw
-    525    5     784     783  # Ow-Hw
-    526    5     786     785  # Ow-Hw
-    527    5     787     786  # Ow-Hw
-    528    5     789     788  # Ow-Hw
-    529    5     790     789  # Ow-Hw
-    530    5     792     791  # Ow-Hw
-    531    5     793     792  # Ow-Hw
-    532    5     795     794  # Ow-Hw
-    533    5     796     795  # Ow-Hw
-    534    5     798     797  # Ow-Hw
-    535    5     799     798  # Ow-Hw
-    536    5     801     800  # Ow-Hw
-    537    5     802     801  # Ow-Hw
-    538    5     804     803  # Ow-Hw
-    539    5     805     804  # Ow-Hw
-    540    5     807     806  # Ow-Hw
-    541    5     808     807  # Ow-Hw
-    542    5     810     809  # Ow-Hw
-    543    5     811     810  # Ow-Hw
-    544    5     813     812  # Ow-Hw
-    545    5     814     813  # Ow-Hw
-    546    5     816     815  # Ow-Hw
-    547    5     817     816  # Ow-Hw
-    548    5     819     818  # Ow-Hw
-    549    5     820     819  # Ow-Hw
-    550    5     822     821  # Ow-Hw
-    551    5     823     822  # Ow-Hw
-    552    5     825     824  # Ow-Hw
-    553    5     826     825  # Ow-Hw
-    554    5     828     827  # Ow-Hw
-    555    5     829     828  # Ow-Hw
-    556    5     831     830  # Ow-Hw
-    557    5     832     831  # Ow-Hw
-    558    5     834     833  # Ow-Hw
-    559    5     835     834  # Ow-Hw
-    560    5     837     836  # Ow-Hw
-    561    5     838     837  # Ow-Hw
-    562    5     840     839  # Ow-Hw
-    563    5     841     840  # Ow-Hw
-    564    5     843     842  # Ow-Hw
-    565    5     844     843  # Ow-Hw
-    566    5     846     845  # Ow-Hw
-    567    5     847     846  # Ow-Hw
-    568    5     849     848  # Ow-Hw
-    569    5     850     849  # Ow-Hw
-    570    5     852     851  # Ow-Hw
-    571    5     853     852  # Ow-Hw
-    572    5     855     854  # Ow-Hw
-    573    5     856     855  # Ow-Hw
-    574    5     858     857  # Ow-Hw
-    575    5     859     858  # Ow-Hw
-    576    5     861     860  # Ow-Hw
-    577    5     862     861  # Ow-Hw
-    578    5     864     863  # Ow-Hw
-    579    5     865     864  # Ow-Hw
-    580    5     867     866  # Ow-Hw
-    581    5     868     867  # Ow-Hw
-    582    5     870     869  # Ow-Hw
-    583    5     871     870  # Ow-Hw
-    584    5     873     872  # Ow-Hw
-    585    5     874     873  # Ow-Hw
-    586    5     876     875  # Ow-Hw
-    587    5     877     876  # Ow-Hw
-    588    5     879     878  # Ow-Hw
-    589    5     880     879  # Ow-Hw
-    590    5     882     881  # Ow-Hw
-    591    5     883     882  # Ow-Hw
-    592    5     885     884  # Ow-Hw
-    593    5     886     885  # Ow-Hw
-    594    5     888     887  # Ow-Hw
-    595    5     889     888  # Ow-Hw
-    596    5     891     890  # Ow-Hw
-    597    5     892     891  # Ow-Hw
-    598    5     894     893  # Ow-Hw
-    599    5     895     894  # Ow-Hw
-    600    5     897     896  # Ow-Hw
-    601    5     898     897  # Ow-Hw
-    602    5     900     899  # Ow-Hw
-    603    5     901     900  # Ow-Hw
-    604    5     903     902  # Ow-Hw
-    605    5     904     903  # Ow-Hw
-    606    5     906     905  # Ow-Hw
-    607    5     907     906  # Ow-Hw
-    608    5     909     908  # Ow-Hw
-    609    5     910     909  # Ow-Hw
-    610    5     912     911  # Ow-Hw
-    611    5     913     912  # Ow-Hw
-    612    5     915     914  # Ow-Hw
-    613    5     916     915  # Ow-Hw
-    614    5     918     917  # Ow-Hw
-    615    5     919     918  # Ow-Hw
-    616    5     921     920  # Ow-Hw
-    617    5     922     921  # Ow-Hw
-    618    5     924     923  # Ow-Hw
-    619    5     925     924  # Ow-Hw
-    620    5     927     926  # Ow-Hw
-    621    5     928     927  # Ow-Hw
-    622    5     930     929  # Ow-Hw
-    623    5     931     930  # Ow-Hw
-    624    5     933     932  # Ow-Hw
-    625    5     934     933  # Ow-Hw
-    626    5     936     935  # Ow-Hw
-    627    5     937     936  # Ow-Hw
-    628    5     939     938  # Ow-Hw
-    629    5     940     939  # Ow-Hw
-    630    5     942     941  # Ow-Hw
-    631    5     943     942  # Ow-Hw
-    632    5     945     944  # Ow-Hw
-    633    5     946     945  # Ow-Hw
-    634    5     948     947  # Ow-Hw
-    635    5     949     948  # Ow-Hw
-    636    5     951     950  # Ow-Hw
-    637    5     952     951  # Ow-Hw
-    638    5     954     953  # Ow-Hw
-    639    5     955     954  # Ow-Hw
-    640    5     957     956  # Ow-Hw
-    641    5     958     957  # Ow-Hw
-    642    5     960     959  # Ow-Hw
-    643    5     961     960  # Ow-Hw
-    644    5     963     962  # Ow-Hw
-    645    5     964     963  # Ow-Hw
-    646    5     966     965  # Ow-Hw
-    647    5     967     966  # Ow-Hw
-    648    5     969     968  # Ow-Hw
-    649    5     970     969  # Ow-Hw
-    650    5     972     971  # Ow-Hw
-    651    5     973     972  # Ow-Hw
-    652    5     975     974  # Ow-Hw
-    653    5     976     975  # Ow-Hw
-    654    5     978     977  # Ow-Hw
-    655    5     979     978  # Ow-Hw
-    656    5     981     980  # Ow-Hw
-    657    5     982     981  # Ow-Hw
-    658    5     984     983  # Ow-Hw
-    659    5     985     984  # Ow-Hw
-    660    5     987     986  # Ow-Hw
-    661    5     988     987  # Ow-Hw
-    662    5     990     989  # Ow-Hw
-    663    5     991     990  # Ow-Hw
-    664    5     993     992  # Ow-Hw
-    665    5     994     993  # Ow-Hw
-    666    5     996     995  # Ow-Hw
-    667    5     997     996  # Ow-Hw
-    668    5     999     998  # Ow-Hw
-    669    5    1000     999  # Ow-Hw
-    670    5    1002    1001  # Ow-Hw
-    671    5    1003    1002  # Ow-Hw
-    672    5    1005    1004  # Ow-Hw
-    673    5    1006    1005  # Ow-Hw
-    674    5    1008    1007  # Ow-Hw
-    675    5    1009    1008  # Ow-Hw
-    676    5    1011    1010  # Ow-Hw
-    677    5    1012    1011  # Ow-Hw
-    678    5    1014    1013  # Ow-Hw
-    679    5    1015    1014  # Ow-Hw
-    680    5    1017    1016  # Ow-Hw
-    681    5    1018    1017  # Ow-Hw
-    682    5    1020    1019  # Ow-Hw
-    683    5    1021    1020  # Ow-Hw
-    684    5    1023    1022  # Ow-Hw
-    685    5    1024    1023  # Ow-Hw
-    686    5    1026    1025  # Ow-Hw
-    687    5    1027    1026  # Ow-Hw
-    688    5    1029    1028  # Ow-Hw
-    689    5    1030    1029  # Ow-Hw
-    690    5    1032    1031  # Ow-Hw
-    691    5    1033    1032  # Ow-Hw
-    692    5    1035    1034  # Ow-Hw
-    693    5    1036    1035  # Ow-Hw
-    694    5    1038    1037  # Ow-Hw
-    695    5    1039    1038  # Ow-Hw
-    696    5    1041    1040  # Ow-Hw
-    697    5    1042    1041  # Ow-Hw
-    698    5    1044    1043  # Ow-Hw
-    699    5    1045    1044  # Ow-Hw
-    700    5    1047    1046  # Ow-Hw
-    701    5    1048    1047  # Ow-Hw
-    702    5    1050    1049  # Ow-Hw
-    703    5    1051    1050  # Ow-Hw
-    704    5    1053    1052  # Ow-Hw
-    705    5    1054    1053  # Ow-Hw
-    706    5    1056    1055  # Ow-Hw
-    707    5    1057    1056  # Ow-Hw
-    708    5    1059    1058  # Ow-Hw
-    709    5    1060    1059  # Ow-Hw
-    710    5    1062    1061  # Ow-Hw
-    711    5    1063    1062  # Ow-Hw
-    712    5    1065    1064  # Ow-Hw
-    713    5    1066    1065  # Ow-Hw
-    714    5    1068    1067  # Ow-Hw
-    715    5    1069    1068  # Ow-Hw
-    716    5    1071    1070  # Ow-Hw
-    717    5    1072    1071  # Ow-Hw
-    718    5    1074    1073  # Ow-Hw
-    719    5    1075    1074  # Ow-Hw
-    720    5    1077    1076  # Ow-Hw
-    721    5    1078    1077  # Ow-Hw
-    722    5    1080    1079  # Ow-Hw
-    723    5    1081    1080  # Ow-Hw
-    724    5    1083    1082  # Ow-Hw
-    725    5    1084    1083  # Ow-Hw
-    726    5    1086    1085  # Ow-Hw
-    727    5    1087    1086  # Ow-Hw
-    728    5    1089    1088  # Ow-Hw
-    729    5    1090    1089  # Ow-Hw
-
-Angles
-
-      1    1       2       1       6  # HC-CT-CT
-      2    1       2       1       7  # HC-CT-CT
-      3    1       2       1       8  # HC-CT-CT
-      4    2       2       1       9  # CT-CT-OH
-      5    3       6       1       7  # HC-CT-HC
-      6    3       6       1       8  # HC-CT-HC
-      7    4       6       1       9  # HC-CT-OH
-      8    3       7       1       8  # HC-CT-HC
-      9    4       7       1       9  # HC-CT-OH
-     10    4       8       1       9  # HC-CT-OH
-     11    1       1       2       3  # HC-CT-CT
-     12    1       1       2       4  # HC-CT-CT
-     13    1       1       2       5  # HC-CT-CT
-     14    3       3       2       4  # HC-CT-HC
-     15    3       3       2       5  # HC-CT-HC
-     16    3       4       2       5  # HC-CT-HC
-     17    5       1       9      10  # CT-OH-HO
-     18    6      11      12      13  # Hw-Ow-Hw
-     19    6      14      15      16  # Hw-Ow-Hw
-     20    6      17      18      19  # Hw-Ow-Hw
-     21    6      20      21      22  # Hw-Ow-Hw
-     22    6      23      24      25  # Hw-Ow-Hw
-     23    6      26      27      28  # Hw-Ow-Hw
-     24    6      29      30      31  # Hw-Ow-Hw
-     25    6      32      33      34  # Hw-Ow-Hw
-     26    6      35      36      37  # Hw-Ow-Hw
-     27    6      38      39      40  # Hw-Ow-Hw
-     28    6      41      42      43  # Hw-Ow-Hw
-     29    6      44      45      46  # Hw-Ow-Hw
-     30    6      47      48      49  # Hw-Ow-Hw
-     31    6      50      51      52  # Hw-Ow-Hw
-     32    6      53      54      55  # Hw-Ow-Hw
-     33    6      56      57      58  # Hw-Ow-Hw
-     34    6      59      60      61  # Hw-Ow-Hw
-     35    6      62      63      64  # Hw-Ow-Hw
-     36    6      65      66      67  # Hw-Ow-Hw
-     37    6      68      69      70  # Hw-Ow-Hw
-     38    6      71      72      73  # Hw-Ow-Hw
-     39    6      74      75      76  # Hw-Ow-Hw
-     40    6      77      78      79  # Hw-Ow-Hw
-     41    6      80      81      82  # Hw-Ow-Hw
-     42    6      83      84      85  # Hw-Ow-Hw
-     43    6      86      87      88  # Hw-Ow-Hw
-     44    6      89      90      91  # Hw-Ow-Hw
-     45    6      92      93      94  # Hw-Ow-Hw
-     46    6      95      96      97  # Hw-Ow-Hw
-     47    6      98      99     100  # Hw-Ow-Hw
-     48    6     101     102     103  # Hw-Ow-Hw
-     49    6     104     105     106  # Hw-Ow-Hw
-     50    6     107     108     109  # Hw-Ow-Hw
-     51    6     110     111     112  # Hw-Ow-Hw
-     52    6     113     114     115  # Hw-Ow-Hw
-     53    6     116     117     118  # Hw-Ow-Hw
-     54    6     119     120     121  # Hw-Ow-Hw
-     55    6     122     123     124  # Hw-Ow-Hw
-     56    6     125     126     127  # Hw-Ow-Hw
-     57    6     128     129     130  # Hw-Ow-Hw
-     58    6     131     132     133  # Hw-Ow-Hw
-     59    6     134     135     136  # Hw-Ow-Hw
-     60    6     137     138     139  # Hw-Ow-Hw
-     61    6     140     141     142  # Hw-Ow-Hw
-     62    6     143     144     145  # Hw-Ow-Hw
-     63    6     146     147     148  # Hw-Ow-Hw
-     64    6     149     150     151  # Hw-Ow-Hw
-     65    6     152     153     154  # Hw-Ow-Hw
-     66    6     155     156     157  # Hw-Ow-Hw
-     67    6     158     159     160  # Hw-Ow-Hw
-     68    6     161     162     163  # Hw-Ow-Hw
-     69    6     164     165     166  # Hw-Ow-Hw
-     70    6     167     168     169  # Hw-Ow-Hw
-     71    6     170     171     172  # Hw-Ow-Hw
-     72    6     173     174     175  # Hw-Ow-Hw
-     73    6     176     177     178  # Hw-Ow-Hw
-     74    6     179     180     181  # Hw-Ow-Hw
-     75    6     182     183     184  # Hw-Ow-Hw
-     76    6     185     186     187  # Hw-Ow-Hw
-     77    6     188     189     190  # Hw-Ow-Hw
-     78    6     191     192     193  # Hw-Ow-Hw
-     79    6     194     195     196  # Hw-Ow-Hw
-     80    6     197     198     199  # Hw-Ow-Hw
-     81    6     200     201     202  # Hw-Ow-Hw
-     82    6     203     204     205  # Hw-Ow-Hw
-     83    6     206     207     208  # Hw-Ow-Hw
-     84    6     209     210     211  # Hw-Ow-Hw
-     85    6     212     213     214  # Hw-Ow-Hw
-     86    6     215     216     217  # Hw-Ow-Hw
-     87    6     218     219     220  # Hw-Ow-Hw
-     88    6     221     222     223  # Hw-Ow-Hw
-     89    6     224     225     226  # Hw-Ow-Hw
-     90    6     227     228     229  # Hw-Ow-Hw
-     91    6     230     231     232  # Hw-Ow-Hw
-     92    6     233     234     235  # Hw-Ow-Hw
-     93    6     236     237     238  # Hw-Ow-Hw
-     94    6     239     240     241  # Hw-Ow-Hw
-     95    6     242     243     244  # Hw-Ow-Hw
-     96    6     245     246     247  # Hw-Ow-Hw
-     97    6     248     249     250  # Hw-Ow-Hw
-     98    6     251     252     253  # Hw-Ow-Hw
-     99    6     254     255     256  # Hw-Ow-Hw
-    100    6     257     258     259  # Hw-Ow-Hw
-    101    6     260     261     262  # Hw-Ow-Hw
-    102    6     263     264     265  # Hw-Ow-Hw
-    103    6     266     267     268  # Hw-Ow-Hw
-    104    6     269     270     271  # Hw-Ow-Hw
-    105    6     272     273     274  # Hw-Ow-Hw
-    106    6     275     276     277  # Hw-Ow-Hw
-    107    6     278     279     280  # Hw-Ow-Hw
-    108    6     281     282     283  # Hw-Ow-Hw
-    109    6     284     285     286  # Hw-Ow-Hw
-    110    6     287     288     289  # Hw-Ow-Hw
-    111    6     290     291     292  # Hw-Ow-Hw
-    112    6     293     294     295  # Hw-Ow-Hw
-    113    6     296     297     298  # Hw-Ow-Hw
-    114    6     299     300     301  # Hw-Ow-Hw
-    115    6     302     303     304  # Hw-Ow-Hw
-    116    6     305     306     307  # Hw-Ow-Hw
-    117    6     308     309     310  # Hw-Ow-Hw
-    118    6     311     312     313  # Hw-Ow-Hw
-    119    6     314     315     316  # Hw-Ow-Hw
-    120    6     317     318     319  # Hw-Ow-Hw
-    121    6     320     321     322  # Hw-Ow-Hw
-    122    6     323     324     325  # Hw-Ow-Hw
-    123    6     326     327     328  # Hw-Ow-Hw
-    124    6     329     330     331  # Hw-Ow-Hw
-    125    6     332     333     334  # Hw-Ow-Hw
-    126    6     335     336     337  # Hw-Ow-Hw
-    127    6     338     339     340  # Hw-Ow-Hw
-    128    6     341     342     343  # Hw-Ow-Hw
-    129    6     344     345     346  # Hw-Ow-Hw
-    130    6     347     348     349  # Hw-Ow-Hw
-    131    6     350     351     352  # Hw-Ow-Hw
-    132    6     353     354     355  # Hw-Ow-Hw
-    133    6     356     357     358  # Hw-Ow-Hw
-    134    6     359     360     361  # Hw-Ow-Hw
-    135    6     362     363     364  # Hw-Ow-Hw
-    136    6     365     366     367  # Hw-Ow-Hw
-    137    6     368     369     370  # Hw-Ow-Hw
-    138    6     371     372     373  # Hw-Ow-Hw
-    139    6     374     375     376  # Hw-Ow-Hw
-    140    6     377     378     379  # Hw-Ow-Hw
-    141    6     380     381     382  # Hw-Ow-Hw
-    142    6     383     384     385  # Hw-Ow-Hw
-    143    6     386     387     388  # Hw-Ow-Hw
-    144    6     389     390     391  # Hw-Ow-Hw
-    145    6     392     393     394  # Hw-Ow-Hw
-    146    6     395     396     397  # Hw-Ow-Hw
-    147    6     398     399     400  # Hw-Ow-Hw
-    148    6     401     402     403  # Hw-Ow-Hw
-    149    6     404     405     406  # Hw-Ow-Hw
-    150    6     407     408     409  # Hw-Ow-Hw
-    151    6     410     411     412  # Hw-Ow-Hw
-    152    6     413     414     415  # Hw-Ow-Hw
-    153    6     416     417     418  # Hw-Ow-Hw
-    154    6     419     420     421  # Hw-Ow-Hw
-    155    6     422     423     424  # Hw-Ow-Hw
-    156    6     425     426     427  # Hw-Ow-Hw
-    157    6     428     429     430  # Hw-Ow-Hw
-    158    6     431     432     433  # Hw-Ow-Hw
-    159    6     434     435     436  # Hw-Ow-Hw
-    160    6     437     438     439  # Hw-Ow-Hw
-    161    6     440     441     442  # Hw-Ow-Hw
-    162    6     443     444     445  # Hw-Ow-Hw
-    163    6     446     447     448  # Hw-Ow-Hw
-    164    6     449     450     451  # Hw-Ow-Hw
-    165    6     452     453     454  # Hw-Ow-Hw
-    166    6     455     456     457  # Hw-Ow-Hw
-    167    6     458     459     460  # Hw-Ow-Hw
-    168    6     461     462     463  # Hw-Ow-Hw
-    169    6     464     465     466  # Hw-Ow-Hw
-    170    6     467     468     469  # Hw-Ow-Hw
-    171    6     470     471     472  # Hw-Ow-Hw
-    172    6     473     474     475  # Hw-Ow-Hw
-    173    6     476     477     478  # Hw-Ow-Hw
-    174    6     479     480     481  # Hw-Ow-Hw
-    175    6     482     483     484  # Hw-Ow-Hw
-    176    6     485     486     487  # Hw-Ow-Hw
-    177    6     488     489     490  # Hw-Ow-Hw
-    178    6     491     492     493  # Hw-Ow-Hw
-    179    6     494     495     496  # Hw-Ow-Hw
-    180    6     497     498     499  # Hw-Ow-Hw
-    181    6     500     501     502  # Hw-Ow-Hw
-    182    6     503     504     505  # Hw-Ow-Hw
-    183    6     506     507     508  # Hw-Ow-Hw
-    184    6     509     510     511  # Hw-Ow-Hw
-    185    6     512     513     514  # Hw-Ow-Hw
-    186    6     515     516     517  # Hw-Ow-Hw
-    187    6     518     519     520  # Hw-Ow-Hw
-    188    6     521     522     523  # Hw-Ow-Hw
-    189    6     524     525     526  # Hw-Ow-Hw
-    190    6     527     528     529  # Hw-Ow-Hw
-    191    6     530     531     532  # Hw-Ow-Hw
-    192    6     533     534     535  # Hw-Ow-Hw
-    193    6     536     537     538  # Hw-Ow-Hw
-    194    6     539     540     541  # Hw-Ow-Hw
-    195    6     542     543     544  # Hw-Ow-Hw
-    196    6     545     546     547  # Hw-Ow-Hw
-    197    6     548     549     550  # Hw-Ow-Hw
-    198    6     551     552     553  # Hw-Ow-Hw
-    199    6     554     555     556  # Hw-Ow-Hw
-    200    6     557     558     559  # Hw-Ow-Hw
-    201    6     560     561     562  # Hw-Ow-Hw
-    202    6     563     564     565  # Hw-Ow-Hw
-    203    6     566     567     568  # Hw-Ow-Hw
-    204    6     569     570     571  # Hw-Ow-Hw
-    205    6     572     573     574  # Hw-Ow-Hw
-    206    6     575     576     577  # Hw-Ow-Hw
-    207    6     578     579     580  # Hw-Ow-Hw
-    208    6     581     582     583  # Hw-Ow-Hw
-    209    6     584     585     586  # Hw-Ow-Hw
-    210    6     587     588     589  # Hw-Ow-Hw
-    211    6     590     591     592  # Hw-Ow-Hw
-    212    6     593     594     595  # Hw-Ow-Hw
-    213    6     596     597     598  # Hw-Ow-Hw
-    214    6     599     600     601  # Hw-Ow-Hw
-    215    6     602     603     604  # Hw-Ow-Hw
-    216    6     605     606     607  # Hw-Ow-Hw
-    217    6     608     609     610  # Hw-Ow-Hw
-    218    6     611     612     613  # Hw-Ow-Hw
-    219    6     614     615     616  # Hw-Ow-Hw
-    220    6     617     618     619  # Hw-Ow-Hw
-    221    6     620     621     622  # Hw-Ow-Hw
-    222    6     623     624     625  # Hw-Ow-Hw
-    223    6     626     627     628  # Hw-Ow-Hw
-    224    6     629     630     631  # Hw-Ow-Hw
-    225    6     632     633     634  # Hw-Ow-Hw
-    226    6     635     636     637  # Hw-Ow-Hw
-    227    6     638     639     640  # Hw-Ow-Hw
-    228    6     641     642     643  # Hw-Ow-Hw
-    229    6     644     645     646  # Hw-Ow-Hw
-    230    6     647     648     649  # Hw-Ow-Hw
-    231    6     650     651     652  # Hw-Ow-Hw
-    232    6     653     654     655  # Hw-Ow-Hw
-    233    6     656     657     658  # Hw-Ow-Hw
-    234    6     659     660     661  # Hw-Ow-Hw
-    235    6     662     663     664  # Hw-Ow-Hw
-    236    6     665     666     667  # Hw-Ow-Hw
-    237    6     668     669     670  # Hw-Ow-Hw
-    238    6     671     672     673  # Hw-Ow-Hw
-    239    6     674     675     676  # Hw-Ow-Hw
-    240    6     677     678     679  # Hw-Ow-Hw
-    241    6     680     681     682  # Hw-Ow-Hw
-    242    6     683     684     685  # Hw-Ow-Hw
-    243    6     686     687     688  # Hw-Ow-Hw
-    244    6     689     690     691  # Hw-Ow-Hw
-    245    6     692     693     694  # Hw-Ow-Hw
-    246    6     695     696     697  # Hw-Ow-Hw
-    247    6     698     699     700  # Hw-Ow-Hw
-    248    6     701     702     703  # Hw-Ow-Hw
-    249    6     704     705     706  # Hw-Ow-Hw
-    250    6     707     708     709  # Hw-Ow-Hw
-    251    6     710     711     712  # Hw-Ow-Hw
-    252    6     713     714     715  # Hw-Ow-Hw
-    253    6     716     717     718  # Hw-Ow-Hw
-    254    6     719     720     721  # Hw-Ow-Hw
-    255    6     722     723     724  # Hw-Ow-Hw
-    256    6     725     726     727  # Hw-Ow-Hw
-    257    6     728     729     730  # Hw-Ow-Hw
-    258    6     731     732     733  # Hw-Ow-Hw
-    259    6     734     735     736  # Hw-Ow-Hw
-    260    6     737     738     739  # Hw-Ow-Hw
-    261    6     740     741     742  # Hw-Ow-Hw
-    262    6     743     744     745  # Hw-Ow-Hw
-    263    6     746     747     748  # Hw-Ow-Hw
-    264    6     749     750     751  # Hw-Ow-Hw
-    265    6     752     753     754  # Hw-Ow-Hw
-    266    6     755     756     757  # Hw-Ow-Hw
-    267    6     758     759     760  # Hw-Ow-Hw
-    268    6     761     762     763  # Hw-Ow-Hw
-    269    6     764     765     766  # Hw-Ow-Hw
-    270    6     767     768     769  # Hw-Ow-Hw
-    271    6     770     771     772  # Hw-Ow-Hw
-    272    6     773     774     775  # Hw-Ow-Hw
-    273    6     776     777     778  # Hw-Ow-Hw
-    274    6     779     780     781  # Hw-Ow-Hw
-    275    6     782     783     784  # Hw-Ow-Hw
-    276    6     785     786     787  # Hw-Ow-Hw
-    277    6     788     789     790  # Hw-Ow-Hw
-    278    6     791     792     793  # Hw-Ow-Hw
-    279    6     794     795     796  # Hw-Ow-Hw
-    280    6     797     798     799  # Hw-Ow-Hw
-    281    6     800     801     802  # Hw-Ow-Hw
-    282    6     803     804     805  # Hw-Ow-Hw
-    283    6     806     807     808  # Hw-Ow-Hw
-    284    6     809     810     811  # Hw-Ow-Hw
-    285    6     812     813     814  # Hw-Ow-Hw
-    286    6     815     816     817  # Hw-Ow-Hw
-    287    6     818     819     820  # Hw-Ow-Hw
-    288    6     821     822     823  # Hw-Ow-Hw
-    289    6     824     825     826  # Hw-Ow-Hw
-    290    6     827     828     829  # Hw-Ow-Hw
-    291    6     830     831     832  # Hw-Ow-Hw
-    292    6     833     834     835  # Hw-Ow-Hw
-    293    6     836     837     838  # Hw-Ow-Hw
-    294    6     839     840     841  # Hw-Ow-Hw
-    295    6     842     843     844  # Hw-Ow-Hw
-    296    6     845     846     847  # Hw-Ow-Hw
-    297    6     848     849     850  # Hw-Ow-Hw
-    298    6     851     852     853  # Hw-Ow-Hw
-    299    6     854     855     856  # Hw-Ow-Hw
-    300    6     857     858     859  # Hw-Ow-Hw
-    301    6     860     861     862  # Hw-Ow-Hw
-    302    6     863     864     865  # Hw-Ow-Hw
-    303    6     866     867     868  # Hw-Ow-Hw
-    304    6     869     870     871  # Hw-Ow-Hw
-    305    6     872     873     874  # Hw-Ow-Hw
-    306    6     875     876     877  # Hw-Ow-Hw
-    307    6     878     879     880  # Hw-Ow-Hw
-    308    6     881     882     883  # Hw-Ow-Hw
-    309    6     884     885     886  # Hw-Ow-Hw
-    310    6     887     888     889  # Hw-Ow-Hw
-    311    6     890     891     892  # Hw-Ow-Hw
-    312    6     893     894     895  # Hw-Ow-Hw
-    313    6     896     897     898  # Hw-Ow-Hw
-    314    6     899     900     901  # Hw-Ow-Hw
-    315    6     902     903     904  # Hw-Ow-Hw
-    316    6     905     906     907  # Hw-Ow-Hw
-    317    6     908     909     910  # Hw-Ow-Hw
-    318    6     911     912     913  # Hw-Ow-Hw
-    319    6     914     915     916  # Hw-Ow-Hw
-    320    6     917     918     919  # Hw-Ow-Hw
-    321    6     920     921     922  # Hw-Ow-Hw
-    322    6     923     924     925  # Hw-Ow-Hw
-    323    6     926     927     928  # Hw-Ow-Hw
-    324    6     929     930     931  # Hw-Ow-Hw
-    325    6     932     933     934  # Hw-Ow-Hw
-    326    6     935     936     937  # Hw-Ow-Hw
-    327    6     938     939     940  # Hw-Ow-Hw
-    328    6     941     942     943  # Hw-Ow-Hw
-    329    6     944     945     946  # Hw-Ow-Hw
-    330    6     947     948     949  # Hw-Ow-Hw
-    331    6     950     951     952  # Hw-Ow-Hw
-    332    6     953     954     955  # Hw-Ow-Hw
-    333    6     956     957     958  # Hw-Ow-Hw
-    334    6     959     960     961  # Hw-Ow-Hw
-    335    6     962     963     964  # Hw-Ow-Hw
-    336    6     965     966     967  # Hw-Ow-Hw
-    337    6     968     969     970  # Hw-Ow-Hw
-    338    6     971     972     973  # Hw-Ow-Hw
-    339    6     974     975     976  # Hw-Ow-Hw
-    340    6     977     978     979  # Hw-Ow-Hw
-    341    6     980     981     982  # Hw-Ow-Hw
-    342    6     983     984     985  # Hw-Ow-Hw
-    343    6     986     987     988  # Hw-Ow-Hw
-    344    6     989     990     991  # Hw-Ow-Hw
-    345    6     992     993     994  # Hw-Ow-Hw
-    346    6     995     996     997  # Hw-Ow-Hw
-    347    6     998     999    1000  # Hw-Ow-Hw
-    348    6    1001    1002    1003  # Hw-Ow-Hw
-    349    6    1004    1005    1006  # Hw-Ow-Hw
-    350    6    1007    1008    1009  # Hw-Ow-Hw
-    351    6    1010    1011    1012  # Hw-Ow-Hw
-    352    6    1013    1014    1015  # Hw-Ow-Hw
-    353    6    1016    1017    1018  # Hw-Ow-Hw
-    354    6    1019    1020    1021  # Hw-Ow-Hw
-    355    6    1022    1023    1024  # Hw-Ow-Hw
-    356    6    1025    1026    1027  # Hw-Ow-Hw
-    357    6    1028    1029    1030  # Hw-Ow-Hw
-    358    6    1031    1032    1033  # Hw-Ow-Hw
-    359    6    1034    1035    1036  # Hw-Ow-Hw
-    360    6    1037    1038    1039  # Hw-Ow-Hw
-    361    6    1040    1041    1042  # Hw-Ow-Hw
-    362    6    1043    1044    1045  # Hw-Ow-Hw
-    363    6    1046    1047    1048  # Hw-Ow-Hw
-    364    6    1049    1050    1051  # Hw-Ow-Hw
-    365    6    1052    1053    1054  # Hw-Ow-Hw
-    366    6    1055    1056    1057  # Hw-Ow-Hw
-    367    6    1058    1059    1060  # Hw-Ow-Hw
-    368    6    1061    1062    1063  # Hw-Ow-Hw
-    369    6    1064    1065    1066  # Hw-Ow-Hw
-    370    6    1067    1068    1069  # Hw-Ow-Hw
-    371    6    1070    1071    1072  # Hw-Ow-Hw
-    372    6    1073    1074    1075  # Hw-Ow-Hw
-    373    6    1076    1077    1078  # Hw-Ow-Hw
-    374    6    1079    1080    1081  # Hw-Ow-Hw
-    375    6    1082    1083    1084  # Hw-Ow-Hw
-    376    6    1085    1086    1087  # Hw-Ow-Hw
-    377    6    1088    1089    1090  # Hw-Ow-Hw
-
-Dihedrals
-
-      1    1       3       2       1       6  # HC-CT-CT-HC
-      2    1       3       2       1       7  # HC-CT-CT-HC
-      3    1       3       2       1       8  # HC-CT-CT-HC
-      4    2       3       2       1       9  # HC-CT-CT-OH
-      5    1       4       2       1       6  # HC-CT-CT-HC
-      6    1       4       2       1       7  # HC-CT-CT-HC
-      7    1       4       2       1       8  # HC-CT-CT-HC
-      8    2       4       2       1       9  # HC-CT-CT-OH
-      9    1       5       2       1       6  # HC-CT-CT-HC
-     10    1       5       2       1       7  # HC-CT-CT-HC
-     11    1       5       2       1       8  # HC-CT-CT-HC
-     12    2       5       2       1       9  # HC-CT-CT-OH
-     13    3      10       9       1       2  # CT-CT-OH-HO
-     14    4      10       9       1       6  # HC-CT-OH-HO
-     15    4      10       9       1       7  # HC-CT-OH-HO
-     16    4      10       9       1       8  # HC-CT-OH-HO
-
diff --git a/examples/USER/fep/CC-CO/fep01/fep01.fep b/examples/USER/fep/CC-CO/fep01/fep01.fep
new file mode 100644
index 0000000000..777bd6f874
--- /dev/null
+++ b/examples/USER/fep/CC-CO/fep01/fep01.fep
@@ -0,0 +1,22 @@
+# Time-averaged data for fix FEP
+# TimeStep c_FEP[1] c_FEP[2] c_FEP[3]
+100000 0.367224 7226.74 10972.3
+200000 0.117221 9775.91 10969.8
+300000 0.0327981 10833 10957.1
+400000 -0.00682693 11431.4 10973.1
+500000 -0.0346601 11895.3 10970.6
+600000 -0.047293 12165.7 10994.3
+700000 -0.0571432 12366.1 10992.6
+800000 -0.0643234 12487.6 10947.9
+900000 -0.0673497 12638 10962.3
+1000000 -0.0821333 13059.7 10957.9
+1100000 -0.0652233 12737.3 10966.8
+1200000 -0.10943 13955.7 10961
+1300000 -0.105325 13902.4 10950.4
+1400000 -0.133363 14687.1 10966.7
+1500000 -0.171816 16217.4 10959.1
+1600000 -0.271532 19801.5 10980.3
+1700000 -0.370116 24272.1 10962.7
+1800000 -0.58429 36064.2 10939.8
+1900000 -0.899593 63323 10933
+2000000 -1.12815 101729 10915.2
diff --git a/examples/USER/fep/CC-CO/fep01/fep01.lmp b/examples/USER/fep/CC-CO/fep01/fep01.lmp
deleted file mode 100644
index 783b0f27c2..0000000000
--- a/examples/USER/fep/CC-CO/fep01/fep01.lmp
+++ /dev/null
@@ -1,22 +0,0 @@
-# Time-averaged data for fix fFEP
-# TimeStep c_cFEP[1] c_cFEP[2]
-125000 0.205889 0.714253
-250000 0.164934 0.765732
-375000 0.131935 0.809532
-500000 0.09771 0.859006
-625000 0.0688602 0.903005
-750000 0.0356141 0.958919
-875000 -0.00180317 1.02349
-1000000 -0.0317681 1.08115
-1125000 -0.0686221 1.15601
-1250000 -0.117495 1.2677
-1375000 -0.140627 1.31823
-1500000 -0.179791 1.41782
-1625000 -0.233651 1.57071
-1750000 -0.284345 1.71981
-1875000 -0.367527 2.01219
-2000000 -0.480496 2.54915
-2125000 -0.644218 3.47978
-2250000 -0.898797 5.57997
-2375000 -1.1516 8.56702
-2500000 -1.36364 12.2295
diff --git a/examples/USER/fep/CC-CO/fep01/in.fep01 b/examples/USER/fep/CC-CO/fep01/in.fep01
deleted file mode 100644
index c6276f3902..0000000000
--- a/examples/USER/fep/CC-CO/fep01/in.fep01
+++ /dev/null
@@ -1,143 +0,0 @@
-# created by fftool
-
-units real
-boundary p p p
-
-atom_style full
-bond_style harmonic
-angle_style harmonic
-dihedral_style opls
-special_bonds lj/coul 0.0 0.0 0.5
-
-read_data data.0.lmp
-# read_restart restart.*.lmp
-# reset_timestep 0
-
-pair_style hybrid lj/cut/coul/long 10.0 10.0 &
-  lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
-pair_modify tail no
-kspace_style pppm 1.0e-4
-
-pair_coeff    1    1  none  # C-CO C-CO
-pair_coeff    1    2  none  # C-CO C-D
-pair_coeff    1    3  none  # C-CO H-D
-pair_coeff    1    4  none  # C-CO H-H1
-pair_coeff    1    5  none  # C-CO OHD-
-pair_coeff    1    6  none  # C-CO HOD-
-pair_coeff    1    7  lj/cut/coul/long    0.0000   1.0000  # C-CO Hw
-pair_coeff    1    8  lj/cut/coul/long    0.1013   3.3286  # C-CO Ow
-pair_coeff    2    2  none  # C-D C-D
-pair_coeff    2    3  none  # C-D H-D
-pair_coeff    2    4  none  # C-D H-H1
-pair_coeff    2    5  none  # C-D OHD-
-pair_coeff    2    6  none  # C-D HOD-
-pair_coeff    2    7  lj/cut/coul/long/soft    0.0000   1.0000  1.0  # C-D Hw
-pair_coeff    2    8  lj/cut/coul/long/soft    0.1013   3.3286  1.0  # C-D Ow
-pair_coeff    3    3  none  # H-D H-D
-pair_coeff    3    4  lj/cut/coul/long/soft    0.0300   2.5000  1.0  # H-D H-H1
-pair_coeff    3    5  none  # H-D OHD-
-pair_coeff    3    6  none  # H-D HOD-
-pair_coeff    3    7  lj/cut/coul/long/soft    0.0000   1.0000  1.0  # H-D Hw
-pair_coeff    3    8  lj/cut/coul/long/soft    0.0683   2.8131  1.0  # H-D Ow
-pair_coeff    4    4  none  # H-H1 H-H1
-pair_coeff    4    5  none  # H-H1 OHD-
-pair_coeff    4    6  lj/cut/coul/long/soft    0.0000   1.0000  0.0 # H-H1 HOD-
-pair_coeff    4    7  lj/cut/coul/long    0.0000   1.0000  # H-H1 Hw
-pair_coeff    4    8  lj/cut/coul/long    0.0683   2.8131  # H-H1 Ow
-pair_coeff    5    5  none  # OHD- OHD-
-pair_coeff    5    6  none  # OHD- HOD-
-pair_coeff    5    7  lj/cut/coul/long/soft    0.0000   1.0000  0.0  # OHD- Hw
-pair_coeff    5    8  lj/cut/coul/long/soft    0.1625   3.1427  0.0  # OHD- Ow
-pair_coeff    6    6  none  # HOD- HOD-
-pair_coeff    6    7  lj/cut/coul/long/soft    0.0000   1.0000  0.0  # HOD- Hw
-pair_coeff    6    8  lj/cut/coul/long/soft    0.0000   1.7792  0.0  # HOD- Ow
-pair_coeff    7    7  lj/cut/coul/long    0.0000   1.0000  # Hw Hw
-pair_coeff    7    8  lj/cut/coul/long    0.0000   1.0000  # Hw Ow
-pair_coeff    8    8  lj/cut/coul/long    0.1554   3.1655  # Ow Ow
-
-variable nsteps equal 25000
-variable nprint equal ${nsteps}/500
-variable ndump equal ${nsteps}/100
-# variable nrestart equal ${nsteps}/10
-
-variable temp equal 300.0
-variable press equal 1.0
-
-neighbor 2.0 bin
-
-timestep 2.0
-
-# velocity all create ${temp} 12345
-
-thermo_style multi
-thermo ${nprint}
-
-fix fSHAKE all shake 0.0001 20 ${nprint} b 2 4 5 a 6
-
-fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500
-
-run 10000
-reset_timestep 0
-write_restart  init.restart
-
-
-variable lambda equal ramp(0.0,1.0)
-variable minusl equal 1.0-v_lambda
-variable q1 equal  0.145*v_lambda-0.180*(1.0-v_lambda)
-variable q2 equal -0.180*(1.0-v_lambda)
-variable q3 equal  0.060*(1.0-v_lambda)
-variable q4 equal  0.040*v_lambda+0.060*(1.0-v_lambda)
-variable q5 equal -0.683*v_lambda
-variable q6 equal  0.418*v_lambda
-
-fix fADAPT all adapt/fep 125000 &
-    pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusl &
-    pair lj/cut/coul/long/soft lambda 3 4 v_minusl &
-    pair lj/cut/coul/long/soft lambda 4 6 v_lambda &
-    pair lj/cut/coul/long/soft lambda 5*6 7*8 v_lambda &
-    atom charge 1 v_q1 &
-    atom charge 2 v_q2 &
-    atom charge 3 v_q3 &
-    atom charge 4 v_q4 &
-    atom charge 5 v_q5 &
-    atom charge 6 v_q6 &
-    after yes
-
-variable dlambda equal 0.05
-variable minusdl equal -0.05
-variable dq1 equal  0.145*v_dlambda+0.180*v_dlambda
-variable dq2 equal  0.180*v_dlambda
-variable dq3 equal -0.060*v_dlambda
-variable dq4 equal  0.040*v_dlambda-0.060*v_dlambda
-variable dq5 equal -0.683*v_dlambda
-variable dq6 equal  0.418*v_dlambda
-
-compute cFEP all fep ${temp} &
-    pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusdl &
-    pair lj/cut/coul/long/soft lambda 3 4 v_minusdl &
-    pair lj/cut/coul/long/soft lambda 4 6 v_dlambda &
-    pair lj/cut/coul/long/soft lambda 5*6 7*8 v_dlambda &
-    atom charge 1 v_dq1 &
-    atom charge 2 v_dq2 &
-    atom charge 3 v_dq3 &
-    atom charge 4 v_dq4 &
-    atom charge 5 v_dq5 &
-    atom charge 6 v_dq6
-
-fix fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fep01.lmp
-
-# compute cRDF all rdf 100 1 1
-# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector
-
-compute cMSD all msd
-fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
-
-dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
-dump_modify dCONF element C C H H O H H O
-
-# restart ${nrestart} restart.*.lmp
-
-run ${nsteps}
-
-write_restart restart.*.lmp
-write_data data.*.lmp
diff --git a/examples/USER/fep/CC-CO/fep01/in.fep01.lmp b/examples/USER/fep/CC-CO/fep01/in.fep01.lmp
index 727140f53d..fca88cd009 100644
--- a/examples/USER/fep/CC-CO/fep01/in.fep01.lmp
+++ b/examples/USER/fep/CC-CO/fep01/in.fep01.lmp
@@ -16,70 +16,67 @@ read_data data.0.lmp
 pair_style hybrid lj/cut/coul/long 10.0 10.0 &
   lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
 pair_modify tail no
-kspace_style pppm 1.0e-4
+kspace_style pppm 1.0e-5
 
-pair_coeff    1    1  none  # C-CO C-CO
-pair_coeff    1    2  none  # C-CO C-D
-pair_coeff    1    3  none  # C-CO H-D
-pair_coeff    1    4  none  # C-CO H-H1
-pair_coeff    1    5  none  # C-CO OHD-
-pair_coeff    1    6  none  # C-CO HOD-
-pair_coeff    1    7  lj/cut/coul/long    0.0000   1.0000  # C-CO Hw
-pair_coeff    1    8  lj/cut/coul/long    0.1013   3.3286  # C-CO Ow
-pair_coeff    2    2  none  # C-D C-D
-pair_coeff    2    3  none  # C-D H-D
-pair_coeff    2    4  none  # C-D H-H1
-pair_coeff    2    5  none  # C-D OHD-
-pair_coeff    2    6  none  # C-D HOD-
-pair_coeff    2    7  lj/cut/coul/long/soft    0.0000   1.0000  1.0  # C-D Hw
-pair_coeff    2    8  lj/cut/coul/long/soft    0.1013   3.3286  1.0  # C-D Ow
-pair_coeff    3    3  none  # H-D H-D
-pair_coeff    3    4  lj/cut/coul/long/soft    0.0300   2.5000  1.0  # H-D H-H1
-pair_coeff    3    5  none  # H-D OHD-
-pair_coeff    3    6  none  # H-D HOD-
-pair_coeff    3    7  lj/cut/coul/long/soft    0.0000   1.0000  1.0  # H-D Hw
-pair_coeff    3    8  lj/cut/coul/long/soft    0.0683   2.8131  1.0  # H-D Ow
-pair_coeff    4    4  none  # H-H1 H-H1
-pair_coeff    4    5  none  # H-H1 OHD-
-pair_coeff    4    6  lj/cut/coul/long/soft    0.0000   1.0000  0.0 # H-H1 HOD-
-pair_coeff    4    7  lj/cut/coul/long    0.0000   1.0000  # H-H1 Hw
-pair_coeff    4    8  lj/cut/coul/long    0.0683   2.8131  # H-H1 Ow
-pair_coeff    5    5  none  # OHD- OHD-
-pair_coeff    5    6  none  # OHD- HOD-
-pair_coeff    5    7  lj/cut/coul/long/soft    0.0000   1.0000  0.0  # OHD- Hw
-pair_coeff    5    8  lj/cut/coul/long/soft    0.1625   3.1427  0.0  # OHD- Ow
-pair_coeff    6    6  none  # HOD- HOD-
-pair_coeff    6    7  lj/cut/coul/long/soft    0.0000   1.0000  0.0  # HOD- Hw
-pair_coeff    6    8  lj/cut/coul/long/soft    0.0000   1.7792  0.0  # HOD- Ow
-pair_coeff    7    7  lj/cut/coul/long    0.0000   1.0000  # Hw Hw
-pair_coeff    7    8  lj/cut/coul/long    0.0000   1.0000  # Hw Ow
-pair_coeff    8    8  lj/cut/coul/long    0.1554   3.1655  # Ow Ow
+# use pair soft for atoms that may overlap
+# zero epsilon between appearing and desappearing sites: 2-5 3-5 
+pair_coeff    1    1 lj/cut/coul/long     0.065999     3.500000  # C-CO C-CO
+pair_coeff    1    2 lj/cut/coul/long     0.065999     3.500000  # C-CO C-D
+pair_coeff    1    3 lj/cut/coul/long     0.044497     2.958040  # C-CO H-D
+pair_coeff    1    4 lj/cut/coul/long     0.044497     2.958040  # C-CO H-H1
+pair_coeff    1    5 lj/cut/coul/long     0.105924     3.304542  # C-CO OHD-
+pair_coeff    1    6 lj/cut/coul/long     0.000000     1.870829  # C-CO HOD-
+pair_coeff    1    7 lj/cut/coul/long     0.000000     1.870829  # C-CO Hw
+pair_coeff    1    8 lj/cut/coul/long     0.101281     3.328551  # C-CO Ow
+pair_coeff    2    2 lj/cut/coul/long     0.065999     3.500000  # C-D C-D
+pair_coeff    2    3 lj/cut/coul/long     0.044497     2.958040  # C-D H-D
+pair_coeff    2    4 lj/cut/coul/long     0.044497     2.958040  # C-D H-H1
+pair_coeff    2    5 lj/cut/coul/long     0.000000     3.304542  # C-D OHD-
+pair_coeff    2    6 lj/cut/coul/long     0.000000     1.870829  # C-D HOD-
+pair_coeff    2    7 lj/cut/coul/long/soft     0.000000     1.870829  1.0  # C-D Hw
+pair_coeff    2    8 lj/cut/coul/long/soft     0.101281     3.328551  1.0  # C-D Ow
+pair_coeff    3    3 lj/cut/coul/long     0.030000     2.500000  # H-D H-D
+pair_coeff    3    4 lj/cut/coul/long/soft     0.030000     2.500000  1.0  # H-D H-H1
+pair_coeff    3    5 lj/cut/coul/long     0.000000     2.792848  # H-D OHD-
+pair_coeff    3    6 lj/cut/coul/long     0.000000     1.581139  # H-D HOD-
+pair_coeff    3    7 lj/cut/coul/long/soft     0.000000     1.581139  1.0  # H-D Hw
+pair_coeff    3    8 lj/cut/coul/long/soft     0.068284     2.813139  1.0  # H-D Ow
+pair_coeff    4    4 lj/cut/coul/long     0.030000     2.500000  # H-H1 H-H1
+pair_coeff    4    5 lj/cut/coul/long     0.071414     2.792848  # H-H1 OHD-
+pair_coeff    4    6 lj/cut/coul/long/soft     0.000000     1.581139  0.0  # H-H1 HOD-
+pair_coeff    4    7 lj/cut/coul/long     0.000000     1.581139  # H-H1 Hw
+pair_coeff    4    8 lj/cut/coul/long     0.068284     2.813139  # H-H1 Ow
+pair_coeff    5    5 lj/cut/coul/long     0.170000     3.120000  # OHD- OHD-
+pair_coeff    5    6 lj/cut/coul/long     0.000000     1.766352  # OHD- HOD-
+pair_coeff    5    7 lj/cut/coul/long/soft     0.000000     1.766352  0.0  # OHD- Hw
+pair_coeff    5    8 lj/cut/coul/long/soft     0.162549     3.142668  0.0  # OHD- Ow
+pair_coeff    6    6 lj/cut/coul/long     0.000000     1.000000  # HOD- HOD-
+pair_coeff    6    7 lj/cut/coul/long/soft     0.000000     1.000000  0.0  # HOD- Hw
+pair_coeff    6    8 lj/cut/coul/long/soft     0.000000     1.779185  0.0  # HOD- Ow
+pair_coeff    7    7 lj/cut/coul/long     0.000000     1.000000  # Hw Hw
+pair_coeff    7    8 lj/cut/coul/long     0.000000     1.779185  # Hw Ow
+pair_coeff    8    8 lj/cut/coul/long     0.155425     3.165500  # Ow Ow
 
-variable nsteps equal 2500000
-variable nprint equal ${nsteps}/500
-variable ndump equal ${nsteps}/100
-# variable nrestart equal ${nsteps}/10
-
-variable temp equal 300.0
-variable press equal 1.0
+variable TK equal 300.0
+variable PBAR equal 1.0
 
 neighbor 2.0 bin
 
-timestep 2.0
+timestep 1.0
 
-velocity all create ${temp} 12345
+velocity all create ${TK} 12345
 
-thermo_style multi
-thermo ${nprint}
+fix SHAKE all shake 0.0001 20 0 b 2 4 5 a 6
 
-fix fSHAKE all shake 0.0001 20 ${nprint} b 2 4 5 a 6
+fix NPT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 500
 
-fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500
+thermo_style custom step cpu epair emol etotal temp press density
+thermo 1000
+
+run 200000
 
-run 250000
 reset_timestep 0
 
-
 variable lambda equal ramp(0.0,1.0)
 variable minusl equal 1.0-v_lambda
 variable q1 equal  0.145*v_lambda-0.180*(1.0-v_lambda)
@@ -89,7 +86,7 @@ variable q4 equal  0.040*v_lambda+0.060*(1.0-v_lambda)
 variable q5 equal -0.683*v_lambda
 variable q6 equal  0.418*v_lambda
 
-fix fADAPT all adapt/fep 125000 &
+fix ADAPT all adapt/fep 100000 &
     pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusl &
     pair lj/cut/coul/long/soft lambda 3 4 v_minusl &
     pair lj/cut/coul/long/soft lambda 4 6 v_lambda &
@@ -102,16 +99,16 @@ fix fADAPT all adapt/fep 125000 &
     atom charge 6 v_q6 &
     after yes
 
-variable dlambda equal 0.05
+variable dlambda equal  0.05
 variable minusdl equal -0.05
-variable dq1 equal  0.145*v_dlambda+0.180*v_dlambda
+variable dq1 equal (0.145+0.180)*v_dlambda
 variable dq2 equal  0.180*v_dlambda
 variable dq3 equal -0.060*v_dlambda
-variable dq4 equal  0.040*v_dlambda-0.060*v_dlambda
+variable dq4 equal (0.040-0.060)*v_dlambda
 variable dq5 equal -0.683*v_dlambda
 variable dq6 equal  0.418*v_dlambda
 
-compute cFEP all fep ${temp} &
+compute FEP all fep ${TK} &
     pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusdl &
     pair lj/cut/coul/long/soft lambda 3 4 v_minusdl &
     pair lj/cut/coul/long/soft lambda 4 6 v_dlambda &
@@ -121,22 +118,18 @@ compute cFEP all fep ${temp} &
     atom charge 3 v_dq3 &
     atom charge 4 v_dq4 &
     atom charge 5 v_dq5 &
-    atom charge 6 v_dq6
+    atom charge 6 v_dq6 &
+    volume yes
 
-fix fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fep01.lmp
+fix FEP all ave/time 20 4000 100000 c_FEP[*] file fep01.fep
 
-# compute cRDF all rdf 100 1 1
-# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector
+thermo_style custom step cpu epair emol etotal temp press density v_lambda
 
-compute cMSD all msd
-fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
+dump TRAJ all custom 20000 dump.lammpstrj id mol type element xu yu zu
+dump_modify TRAJ element C C H H O H H O
 
-dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
-dump_modify dCONF element C C H H O H H O
+#restart 20000 restart1.lmp restart2.lmp
 
-# restart ${nrestart} restart.*.lmp
+run 2000000
 
-run ${nsteps}
-
-write_restart restart.*.lmp
 write_data data.*.lmp
diff --git a/examples/USER/fep/CC-CO/fep01/log.fep01 b/examples/USER/fep/CC-CO/fep01/log.fep01
new file mode 100644
index 0000000000..10e9e27cc0
--- /dev/null
+++ b/examples/USER/fep/CC-CO/fep01/log.fep01
@@ -0,0 +1,2524 @@
+LAMMPS (29 Oct 2020)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/lammps/src/comm.cpp:94)
+  using 1 OpenMP thread(s) per MPI task
+# created by fftool
+
+units real
+boundary p p p
+
+atom_style full
+bond_style harmonic
+angle_style harmonic
+dihedral_style opls
+special_bonds lj/coul 0.0 0.0 0.5
+
+read_data data.0.lmp
+Reading data file ...
+  orthogonal box = (-13.443762 -13.443762 -13.443762) to (13.443762 13.443762 13.443762)
+  2 by 2 by 3 MPI processor grid
+  reading atoms ...
+  1090 atoms
+  scanning bonds ...
+  1 = max bonds/atom
+  scanning angles ...
+  10 = max angles/atom
+  scanning dihedrals ...
+  12 = max dihedrals/atom
+  reading bonds ...
+  729 bonds
+  reading angles ...
+  377 angles
+  reading dihedrals ...
+  16 dihedrals
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0.5     
+  special bond factors coul:  0        0        0.5     
+     5 = max # of 1-2 neighbors
+     4 = max # of 1-3 neighbors
+     8 = max # of 1-4 neighbors
+     9 = max # of special neighbors
+  special bonds CPU = 0.001 seconds
+  read_data CPU = 0.015 seconds
+# read_restart restart.*.lmp
+# reset_timestep 0
+
+pair_style hybrid lj/cut/coul/long 10.0 10.0   lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
+pair_modify tail no
+kspace_style pppm 1.0e-5
+
+# use pair soft for atoms that may overlap
+# zero epsilon between appearing and desappearing sites: 2-5 3-5
+pair_coeff    1    1 lj/cut/coul/long     0.065999     3.500000  # C-CO C-CO
+pair_coeff    1    2 lj/cut/coul/long     0.065999     3.500000  # C-CO C-D
+pair_coeff    1    3 lj/cut/coul/long     0.044497     2.958040  # C-CO H-D
+pair_coeff    1    4 lj/cut/coul/long     0.044497     2.958040  # C-CO H-H1
+pair_coeff    1    5 lj/cut/coul/long     0.105924     3.304542  # C-CO OHD-
+pair_coeff    1    6 lj/cut/coul/long     0.000000     1.870829  # C-CO HOD-
+pair_coeff    1    7 lj/cut/coul/long     0.000000     1.870829  # C-CO Hw
+pair_coeff    1    8 lj/cut/coul/long     0.101281     3.328551  # C-CO Ow
+pair_coeff    2    2 lj/cut/coul/long     0.065999     3.500000  # C-D C-D
+pair_coeff    2    3 lj/cut/coul/long     0.044497     2.958040  # C-D H-D
+pair_coeff    2    4 lj/cut/coul/long     0.044497     2.958040  # C-D H-H1
+pair_coeff    2    5 lj/cut/coul/long     0.000000     3.304542  # C-D OHD-
+pair_coeff    2    6 lj/cut/coul/long     0.000000     1.870829  # C-D HOD-
+pair_coeff    2    7 lj/cut/coul/long/soft     0.000000     1.870829  1.0  # C-D Hw
+pair_coeff    2    8 lj/cut/coul/long/soft     0.101281     3.328551  1.0  # C-D Ow
+pair_coeff    3    3 lj/cut/coul/long     0.030000     2.500000  # H-D H-D
+pair_coeff    3    4 lj/cut/coul/long/soft     0.030000     2.500000  1.0  # H-D H-H1
+pair_coeff    3    5 lj/cut/coul/long     0.000000     2.792848  # H-D OHD-
+pair_coeff    3    6 lj/cut/coul/long     0.000000     1.581139  # H-D HOD-
+pair_coeff    3    7 lj/cut/coul/long/soft     0.000000     1.581139  1.0  # H-D Hw
+pair_coeff    3    8 lj/cut/coul/long/soft     0.068284     2.813139  1.0  # H-D Ow
+pair_coeff    4    4 lj/cut/coul/long     0.030000     2.500000  # H-H1 H-H1
+pair_coeff    4    5 lj/cut/coul/long     0.071414     2.792848  # H-H1 OHD-
+pair_coeff    4    6 lj/cut/coul/long/soft     0.000000     1.581139  0.0  # H-H1 HOD-
+pair_coeff    4    7 lj/cut/coul/long     0.000000     1.581139  # H-H1 Hw
+pair_coeff    4    8 lj/cut/coul/long     0.068284     2.813139  # H-H1 Ow
+pair_coeff    5    5 lj/cut/coul/long     0.170000     3.120000  # OHD- OHD-
+pair_coeff    5    6 lj/cut/coul/long     0.000000     1.766352  # OHD- HOD-
+pair_coeff    5    7 lj/cut/coul/long/soft     0.000000     1.766352  0.0  # OHD- Hw
+pair_coeff    5    8 lj/cut/coul/long/soft     0.162549     3.142668  0.0  # OHD- Ow
+pair_coeff    6    6 lj/cut/coul/long     0.000000     1.000000  # HOD- HOD-
+pair_coeff    6    7 lj/cut/coul/long/soft     0.000000     1.000000  0.0  # HOD- Hw
+pair_coeff    6    8 lj/cut/coul/long/soft     0.000000     1.779185  0.0  # HOD- Ow
+pair_coeff    7    7 lj/cut/coul/long     0.000000     1.000000  # Hw Hw
+pair_coeff    7    8 lj/cut/coul/long     0.000000     1.779185  # Hw Ow
+pair_coeff    8    8 lj/cut/coul/long     0.155425     3.165500  # Ow Ow
+
+variable TK equal 300.0
+variable PBAR equal 1.0
+
+neighbor 2.0 bin
+
+timestep 1.0
+
+velocity all create ${TK} 12345
+velocity all create 300 12345
+
+fix SHAKE all shake 0.0001 20 0 b 2 4 5 a 6
+       1 = # of size 2 clusters
+       0 = # of size 3 clusters
+       2 = # of size 4 clusters
+     360 = # of frozen angles
+  find clusters CPU = 0.000 seconds
+
+fix NPT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 500
+fix NPT all npt temp 300 ${TK} 100 iso ${PBAR} ${PBAR} 500
+fix NPT all npt temp 300 300 100 iso ${PBAR} ${PBAR} 500
+fix NPT all npt temp 300 300 100 iso 1 ${PBAR} 500
+fix NPT all npt temp 300 300 100 iso 1 1 500
+
+thermo_style custom step cpu epair emol etotal temp press density
+thermo 1000
+
+run 200000
+PPPM initialization ...
+  using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339)
+  G vector (1/distance) = 0.30693001
+  grid = 24 24 24
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0020308812
+  estimated relative force accuracy = 6.1159385e-06
+  using double precision FFTW3
+  3d grid and FFT values/proc = 5415 1152
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12
+  ghost atom cutoff = 12
+  binsize = 6, bins = 5 5 5
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair lj/cut/coul/long, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (2) pair lj/cut/coul/long/soft, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (3) neighbor class addition, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 15.89 | 15.91 | 16.08 Mbytes
+Step CPU E_pair E_mol TotEng Temp Press Density 
+       0            0    -230.1518   0.30946681    743.98832    449.58716    1836.3864    0.5580518 
+    1000     2.521868   -3760.5629   0.59638535   -3110.7873    299.70574     -1277.28   0.79067362 
+    2000    6.4192251   -3909.1391   0.91421188   -3248.8712    304.40296    627.21851   0.92857421 
+    3000    10.268346   -3940.7682    1.1334682   -3276.1614     306.3049    64.045427   0.95775899 
+    4000    14.082523   -3980.3178   0.72703825   -3315.8227    306.44098   -516.11728    0.9713616 
+    5000    17.624753   -3986.9933   0.97116394   -3331.8999    301.98778    448.43239   0.99567394 
+    6000    21.664252   -3974.9025    1.0491532   -3325.6418    299.25899    1089.0245   0.99594225 
+    7000    25.724321   -3973.4042    1.2266124   -3319.8817    301.14462     -631.528   0.99259551 
+    8000    29.845153    -3999.484    1.3430577   -3294.1046    325.03158    1368.4767     1.012368 
+    9000    34.039461   -3984.4415    2.3785255   -3351.2993    291.20387   -438.77481   0.97642373 
+   10000    38.183667   -4037.7273    2.2095969   -3395.7868    295.34372   -984.96694   0.99818857 
+   11000    42.367021   -3997.3189    2.1442011   -3363.2113    291.75775   -1091.1831    1.0039892 
+   12000    46.575262    -4073.485    2.3394411   -3434.8881    293.74018    621.12936    1.0405273 
+   13000    50.727131   -4010.1755    1.7231229   -3359.5092    299.59675   -747.11584   0.99118641 
+   14000    54.823416   -3986.3652    2.1623017   -3335.9597    299.27361    249.86403    1.0084337 
+   15000    59.017138   -3993.7518    1.9576255   -3331.6366     304.7741   -291.48575   0.99195043 
+   16000    63.131847   -3974.8869    1.0161967   -3328.9697    297.73063   -1487.8026   0.97866821 
+   17000    67.235916   -3959.6335    3.1939806   -3269.7971    317.00135   -445.02078   0.97123803 
+   18000    71.450205   -4056.6436    1.9785575   -3399.9348    302.26846    2182.4641    1.0163795 
+   19000    75.429518   -3982.4563    1.9145465   -3348.4174    291.83208   -40.427517   0.96488327 
+   20000    79.475519   -4012.4915    1.8341835   -3377.8244    292.15917   -603.59869   0.95566644 
+   21000    83.677958   -3961.4434    1.4602537   -3293.4518    307.71668    98.917589   0.97258011 
+   22000    87.876111   -3960.8562     2.218745   -3291.3414    308.06971   -410.85298   0.98837434 
+   23000     91.94455    -4000.328    1.6954705   -3366.2844    291.93533   -439.64395   0.96683636 
+   24000    96.041839   -4001.7718    1.2473016   -3363.7499    293.97895   -277.96571   0.99308311 
+   25000    100.15633   -3925.8349    2.0246259   -3288.4895    293.30774    -136.7356    1.0037882 
+   26000    104.36503    -3912.692    3.1960915   -3238.7346    309.66953    408.15188    1.0031359 
+   27000    108.51156   -3972.0584    2.3968298   -3271.7433    322.20701   -732.12466   0.98319581 
+   28000    112.59551   -3993.6119    2.7131783   -3358.6548    291.88727    33.154459   0.97850519 
+   29000    116.67223   -3954.6271    3.0017509   -3310.0673    296.18732    543.39356   0.99149013 
+   30000    120.65739   -3958.2949    3.3229641   -3346.9928    280.68496   -1012.3212    1.0047575 
+   31000    124.56191   -3951.9236    5.5925193   -3312.5311    292.60566   -290.47017   0.96918405 
+   32000    128.63594   -4008.7644    3.0454472   -3358.4902    298.80526    942.71891   0.99518794 
+   33000     132.7509    -3961.563    2.4387925    -3283.978    311.69388   -328.85607   0.99214914 
+   34000    136.92565   -4031.5325       3.5345   -3389.6473    294.70654   -201.91394   0.98487894 
+   35000    140.96509   -3997.8744    3.8332043   -3341.7581    301.13871   -732.17902   0.97801739 
+   36000    145.00257   -3985.2868    3.7447825   -3335.8391    298.10087     272.8159   0.97006646 
+   37000    149.10374   -3963.3399     4.888732   -3319.9171    294.79119    350.68483   0.99470236 
+   38000    153.21502   -3954.9168    3.6882194   -3286.8458    306.72474   -33.700579   0.98930832 
+   39000    157.37814    -4029.811    3.0183594   -3364.6338    305.69805    61.375009   0.99705215 
+   40000    161.51284   -4004.8359    1.9235433   -3346.5739    303.01094   -1518.8773   0.98561236 
+   41000    165.64411   -3993.5125    2.9233521   -3315.1075    311.84874   -604.89412   0.99481473 
+   42000    169.68312   -3972.7468    2.3758277    -3310.021    304.86292   -593.62968   0.98153527 
+   43000     173.7119   -3983.0343    3.2910027   -3320.0637    304.55345    568.14606   0.97112826 
+   44000    177.76103   -4003.7382    5.0943285   -3331.1041    308.18225   -123.62155   0.99133905 
+   45000     181.6937   -4027.7234    3.5533034   -3387.5911    293.88863   -57.425615   0.98533011 
+   46000     185.7463    -4022.952    2.7672177   -3383.7969    293.80035    100.10513   0.99506749 
+   47000    189.88194   -3974.7942     3.395664   -3316.8909    302.16572   -1315.9427   0.97871551 
+   48000    193.93683   -3995.0074    3.5827672   -3365.4867      288.976   -911.04518    0.9804356 
+   49000    198.02876   -3979.4125    6.9125234   -3346.7876    288.87188   -305.89012   0.99540919 
+   50000    202.06188   -4008.9584     4.127411   -3352.4925     301.1643    681.06962   0.99785731 
+   51000    206.11551   -4064.4031    3.1192233   -3460.6796    277.28021    1797.4162    1.0138457 
+   52000    210.19287   -4015.3941    3.3056984   -3335.0219    312.58043   -482.49764   0.98921214 
+   53000    214.40708   -4040.3742    3.1065386   -3368.8307    308.59648    494.13336    1.0080315 
+   54000    218.49955   -4032.1953    5.6431757   -3363.9771    305.89019    1065.5607    1.0005512 
+   55000     222.5917   -4028.8339    6.5940611   -3383.6144    294.83337   -492.46498    1.0161363 
+   56000     226.5516   -3989.5989     4.158584   -3362.6419    287.52656   -421.74346   0.99978957 
+   57000    230.42752   -3987.1719    4.3767323   -3343.0761    295.33825   -610.06676    0.9913266 
+   58000    234.52737   -3962.9402    4.9355156   -3316.6213    296.10665    715.96001   0.99029874 
+   59000    238.73856   -4016.6906    3.0067024   -3354.2832    304.42469   -871.48849    0.9817091 
+   60000    242.78724   -4015.4343    4.3558717   -3353.6229    303.52664     316.0464   0.97739887 
+   61000    246.81159   -4027.0171    5.1737874   -3368.3008    301.72017   -111.05183   0.99014744 
+   62000    250.80061   -3956.0908     5.111072    -3326.599    288.25707    408.98585   0.96684372 
+   63000    254.68616   -4008.0673    8.5694826   -3336.7947    305.94932    1285.3147    0.9640612 
+   64000    258.56021   -4008.1952     5.767814   -3337.1561    307.13493     300.7018   0.96239881 
+   65000    262.34689   -3987.0731     4.507263   -3317.9552    306.82997    -213.3437   0.98042604 
+   66000    266.34815   -4002.5089    5.4206492   -3353.0789    297.31896   -389.65772   0.97473328 
+   67000    270.41735      -4092.7    3.7415611   -3427.7874    305.24202    366.29968   0.99802964 
+   68000    274.46193   -4039.0585    3.9082514   -3381.0188    301.99204   -614.36062   0.97886156 
+   69000    278.59131   -4044.3394    4.5942196   -3406.0282    292.56735    -757.7717   0.98761895 
+   70000    282.62254   -4006.5927    2.8985541   -3360.7724    296.81685    572.90493   0.99307457 
+   71000    286.63738   -4001.0517    3.1613347   -3326.9325    309.76023     537.4979   0.97640381 
+   72000    290.67545   -4016.0838    5.0300855   -3377.5085    292.48803    1030.3645   0.99513533 
+   73000    294.58398   -4027.7297    3.9449953   -3377.8684    298.19936   -913.67906    0.9633626 
+   74000    298.59708   -3996.3239    4.0496797   -3312.5927    313.78772   -160.69921   0.97892702 
+   75000    302.60769   -3989.3333    5.9700273   -3344.5417    294.92391    129.48521   0.98335075 
+   76000    306.70749    -4054.621    3.4015329   -3435.8544    284.09481    144.06329    1.0058648 
+   77000    310.77709   -4048.3467    3.6662202   -3395.6655    299.62992   -153.52453    1.0062367 
+   78000    314.88834   -4019.5408    3.0584627   -3411.0191    279.52343   -584.12614     1.009935 
+   79000    318.99679   -4000.0528    4.1460932   -3318.4067    312.78058   -410.51613   0.99311389 
+   80000     323.0952   -4043.9996    6.3842219   -3390.1328     298.9225   -185.18481    0.9918148 
+   81000    327.20874   -4015.1565    3.9464857   -3360.1078    300.59355    314.04998     1.016105 
+   82000    331.28157   -3974.6901    5.1909034   -3307.3988    305.67102    63.881969   0.98768758 
+   83000    335.33317   -3909.3111    5.4942086   -3268.9042    293.11936   -88.845594   0.94411008 
+   84000    339.35697   -4014.5648    4.4141797   -3344.6144    307.25724   -278.90415   0.97978144 
+   85000    343.42572   -3971.8283    4.2496331    -3357.338    281.72903   -1402.3007   0.99500906 
+   86000    347.51596   -3977.6629    5.2465057   -3356.8727    284.17727    -738.8419   0.97224664 
+   87000     351.6088   -4001.4197    5.5823785   -3323.9702    310.18004   -850.98452   0.98207196 
+   88000    355.78844   -4074.4577    4.1724077   -3413.0361    303.43142    716.09326   0.99590659 
+   89000    359.93491   -4003.7669    5.9144415   -3324.4599    310.88427   -1038.9137     0.974803 
+   90000    363.81999   -3966.4034     4.957977   -3311.8467    299.89943    27.975013    1.0041427 
+   91000    367.84023   -3939.8816    4.9166762   -3283.1235    300.93481   -201.71502    1.0118066 
+   92000    371.87336    -3964.999    3.7339465   -3319.4701    296.29664   -510.06335    1.0087623 
+   93000    375.87218   -3976.7691    4.2506883   -3331.0584    296.14203   -740.14379   0.96988768 
+   94000    379.90009   -3960.8861     2.823427   -3293.4543    306.82889    750.83694    1.0007408 
+   95000    383.92504   -3982.7189    3.0051603    -3322.549    303.39241   -770.89718   0.98032313 
+   96000    386.83176   -4019.7087    3.5340026    -3363.039    301.53231    39.251098   0.99157442 
+   97000    389.34719   -4010.7373    3.2820765   -3335.2069    310.35605   -455.49005   0.97819937 
+   98000    392.29554   -3946.7507    3.7836653   -3290.4475    301.24783    479.65887   0.99822286 
+   99000     396.4586   -4017.1685    3.1328314   -3363.9992    300.10148    824.06025    1.0068177 
+  100000    400.51558   -3980.2812    3.3339736    -3365.581    282.24869   -1018.5456   0.95804137 
+  101000    404.62794   -4046.6679    5.0341216   -3424.1646    285.06624     809.8347   0.99867991 
+  102000    408.71503   -4008.0239    2.6160902   -3375.4854    290.81551   -811.13535   0.98175754 
+  103000    412.81222   -3945.6955    4.6989386   -3301.0102    295.46168   -144.95219   0.99265613 
+  104000     416.9083     -4009.29    5.0668659   -3371.0034    292.33775   -883.71918   0.98397047 
+  105000     421.0217   -3995.9658    5.6169767   -3385.7745    279.11304    823.22331   0.99126453 
+  106000    425.09244   -3972.1927    3.3445844   -3306.8431    305.62702    377.53717    1.0000327 
+  107000    429.15702   -3961.5261    2.7479754   -3298.7379    304.71992    871.63497   0.98376983 
+  108000    433.24119   -3998.0845     4.768875   -3333.7692    304.49196    974.29734   0.99142874 
+  109000    437.31018   -4040.4901    3.1278731   -3386.3856    300.53554   -28.100969   0.98478453 
+  110000    441.37786    -4053.686    4.6027198   -3393.5207    302.65274   -2176.0606   0.98809975 
+  111000    445.51797   -4007.8893    4.4171932   -3373.5208     290.8288   -683.63855    0.9805862 
+  112000    449.66346   -3964.7972    4.7381342   -3299.9373    304.75758    1.6110286    1.0030861 
+  113000    453.76082   -4025.1176    2.9947319   -3377.5871    297.56198   -110.72924   0.98514869 
+  114000    457.84279   -4000.9798    6.3493201   -3327.6062    307.94425   -474.22678   0.97526853 
+  115000    461.87233   -3949.1817    3.3527851    -3317.127    290.25203   -69.979324   0.99021911 
+  116000    466.01822     -3947.36     4.965743   -3256.6436    316.58962   -887.19073   0.99224593 
+  117000    470.10657   -3953.8818    2.2683616   -3314.3691    294.19576    65.667445   0.98404111 
+  118000    474.20291   -3941.6139    1.7111792   -3284.7357    302.47009    181.21808   0.99357454 
+  119000    478.40228   -4010.7301    2.7820273   -3369.3486     294.8214    419.45239    1.0176668 
+  120000    482.60245   -4003.6335    3.5345791    -3343.819    302.98388    673.51472    1.0015215 
+  121000     486.7193   -4019.9348    3.2613967   -3389.6484    289.47786    1229.0963    1.0071674 
+  122000    490.82095   -3978.0754    3.8882811   -3314.6772    304.47511    125.82345   0.99180717 
+  123000    494.97312   -4005.5053    4.4100286   -3335.2268    307.41062    46.682849   0.98052858 
+  124000    499.17812   -4001.6245    4.0739449   -3334.7132    306.01129    457.68168    0.9858825 
+  125000    503.32962    -4010.101    4.5155019   -3344.9019    305.01695    719.88627   0.97882512 
+  126000    507.45673    -3996.009    2.8246029   -3365.4927    289.78563    590.68069   0.99683163 
+  127000    511.70133   -3938.4699     4.361478   -3282.0154    301.05096   -241.55177   0.99693357 
+  128000    515.87034   -3964.3613    4.0073233   -3301.2061    304.30795    662.90716   0.98737194 
+  129000    519.97027   -3972.1691     4.317556   -3325.0874    296.74409    325.89352   0.97668739 
+  130000    524.10851   -3994.7576    4.2622205   -3339.2692    300.65076   -422.02232   0.98291355 
+  131000    528.21569   -4056.8551    4.3325839   -3422.4662    290.87733   -763.70697   0.99304831 
+  132000    532.38041    -4030.438    2.6306991   -3359.4663    308.55214    563.98552   0.98325514 
+  133000    536.51502   -4027.2808    3.9931128   -3392.4497    291.23819    367.69655    0.9782162 
+  134000    540.66546   -4005.2759    3.2596501   -3395.3202    280.09257   -807.69488   0.98001529 
+  135000    544.84468    -3986.752    3.7394064   -3335.9863     298.7118    -482.0525   0.99420977 
+  136000    548.97369   -4025.3645    2.7302154   -3384.4538    294.62795    126.87997    0.9924505 
+  137000    553.18689   -4024.4739    3.1269812   -3368.0014    301.62921   -744.34318   0.98654793 
+  138000    557.45726   -4022.7738     5.299982   -3383.3275    292.76555   -542.01356     0.979804 
+  139000    561.64297   -3972.1501    3.8872031   -3344.5584    287.94487   -392.37423   0.96995949 
+  140000    565.78305   -3999.5034    3.4112404   -3367.2319     290.3251   -332.72559   0.98088339 
+  141000    570.00468   -3987.4548    3.6083117   -3315.7693    308.43033   -140.55419   0.99395087 
+  142000    574.16345   -3993.8509    4.1636554    -3338.516    300.62539    -327.1675   0.98998269 
+  143000    578.29571   -3974.4392    1.9001533   -3313.6566    304.18539    104.96584    1.0014302 
+  144000     582.4891     -4033.93    3.5544129   -3409.9123     286.4485   -554.00493   0.98339341 
+  145000    586.53694   -3960.5379    6.3619224   -3260.4024    320.29357    944.10113    0.9887659 
+  146000    590.66243   -3974.3913     5.258089   -3312.3084    303.23546    863.36735   0.98324799 
+  147000    594.81042   -4019.9453    3.4097057   -3368.3864    299.23022    188.86557   0.98513631 
+  148000    598.96611   -3958.3253    1.3246063   -3298.8357     303.8542    1452.4086   0.98128233 
+  149000    603.12485   -4039.7496    2.5429347   -3404.0027    292.33047    473.61074   0.97683601 
+  150000    607.23706   -4001.4892     1.670871   -3383.2555    284.64778   -513.56719   0.97757686 
+  151000    611.40056   -4013.2161    3.5783048   -3345.3297    306.69027   -332.63964   0.98779128 
+  152000    615.61379   -3978.2156    2.8407917   -3337.2928    294.58248   -1070.9781   0.99454336 
+  153000    619.76633   -4026.8717    4.0115247   -3388.4128    292.90449   -961.26217   0.95961246 
+  154000    623.87159   -3995.7692     3.062491   -3323.6857    308.86608    412.62612   0.99164579 
+  155000    627.94937   -4084.0998    2.6029381   -3473.9858    280.46886    317.58734    1.0175158 
+  156000    632.03365   -4030.8757    4.1470358   -3354.8765    310.17311   -466.43574   0.99396449 
+  157000    636.09231    -3994.759    1.9270234   -3350.4998    296.54468    355.14758    0.9836794 
+  158000    640.20039   -4009.4372    6.3730375   -3388.2027    283.86232    161.11785   0.98576003 
+  159000    644.31816   -3977.4001     4.330539   -3334.0707    295.00576    1571.8247    1.0073938 
+  160000     648.3885   -3993.5967    4.5564028   -3335.9606    301.50645     314.5924    1.0000641 
+  161000    652.51089   -3978.3875    4.1383737    -3315.814    303.97894    438.32661   0.98779553 
+  162000    656.61871   -4009.3546    2.7766612   -3352.0406    302.17941   -345.94553   0.99621464 
+  163000    660.76423   -3956.6283    3.7207588   -3287.0917    307.38634   -881.92759   0.98797695 
+  164000    664.77278   -3970.7688    3.4753576   -3320.9844    298.38067   -505.30241    0.9863361 
+  165000    668.64283   -3945.6586    2.2712996   -3270.5469    310.62939   -55.386601    0.9702413 
+  166000     672.4345   -3962.7144    6.7155024   -3338.6633    285.00453    1151.5089   0.98195499 
+  167000    676.14095   -3958.3529    5.4119285   -3301.7878    300.61708    595.30051   0.99450324 
+  168000    679.15935   -3970.7851    3.9726662   -3342.5453    288.20459    245.71114    0.9885254 
+  169000    682.72003   -4015.7686    4.0889626    -3351.836    304.62918   -95.987498   0.98299438 
+  170000    685.46843   -4004.9101    5.7179376   -3337.9041    305.29602   -1145.8577   0.98986798 
+  171000    689.58676   -3969.6682    5.2303024   -3295.7981     308.6901    354.68998   0.98348486 
+  172000    693.72426   -4009.6681    3.6320193   -3329.7688    312.21146    45.599589    1.0050605 
+  173000    697.90093   -4018.2986   0.96987754   -3374.7492    296.65885   -139.32428    1.0116225 
+  174000    701.97858   -4041.8941    1.7346108   -3384.1325    302.86715    937.97394    1.0008739 
+  175000    705.97585   -4049.8237    2.0609413   -3384.1509    306.36886   -311.29634   0.99741503 
+  176000    710.02409   -3975.9202    3.8911942   -3314.9717     303.3428    1356.4168   0.97859067 
+  177000    714.08857   -3978.6397    2.3620574   -3301.3936    311.57285   -58.712829   0.99128911 
+  178000    718.23859   -4019.4242     3.205711    -3383.743    291.99416    193.79612    1.0037976 
+  179000    722.33296    -3973.122    5.7203023   -3343.7767    287.90816    32.120737    0.9889566 
+  180000       726.53   -4038.0889    4.7359339   -3421.7365    282.36419    1135.1374    1.0031188 
+  181000    730.58453   -4029.7656    4.6563667   -3360.7251    306.72538   -338.14915   0.98828666 
+  182000    734.67246    -4002.317    2.8582252   -3344.2077    302.50891   -687.15293   0.98334534 
+  183000    738.80246   -3971.5007    3.1281342   -3285.6628    315.18577   -58.706558    1.0084404 
+  184000    742.90848   -3977.3846    3.2604023   -3303.6088      309.556   -393.93446   0.98425688 
+  185000    746.96773   -4016.8919    2.9764713   -3385.3321    290.19728   -1162.5038   0.97756575 
+  186000     751.0385   -3996.4774    4.4959128   -3361.1943    291.21472   -503.69506   0.98874562 
+  187000    755.10416   -3979.7172    3.2761839   -3334.1443     296.5283    49.389038   0.99090683 
+  188000    759.13637   -4006.3563    4.1058743   -3352.0286     300.1871    845.66061   0.99026121 
+  189000    763.16732    -3991.605    5.5268164    -3320.565    307.24661    -1263.886   0.98013253 
+  190000    767.24057   -3995.2184    5.2983353   -3360.5327    290.56843    590.26457    0.9868963 
+  191000     771.3049    -4001.867    3.9743796    -3296.887    323.63239    574.36738   0.98436517 
+  192000    775.38236    -4043.464    6.2478737    -3405.615     291.5905   -448.48646   0.99695458 
+  193000    779.30689   -3932.8563     3.656468    -3279.021    300.16721   -923.69217   0.98205237 
+  194000    782.50359   -3922.2085    3.3985446   -3239.5882    313.57543   -1193.6956   0.96452928 
+  195000    786.51374    -3994.321    5.4418688   -3338.2574    300.37171    787.85118    1.0164835 
+  196000    790.57153   -4031.2598    3.6287024   -3378.3763    299.74065    369.55055    1.0102649 
+  197000    794.57919   -4036.9704    3.9597122   -3385.3709    298.99507   -67.467406   0.98625719 
+  198000    798.61043   -3972.0522    3.8558904   -3283.8506    315.94102    1728.6236   0.98982417 
+  199000    802.29638   -3997.6043    3.2329464   -3373.0759     286.8327    652.58486   0.99825249 
+  200000    805.05451   -3989.8671    4.9888731   -3315.4318    309.06247    -1737.717   0.97162748 
+Loop time of 805.055 on 12 procs for 200000 steps with 1090 atoms
+
+Performance: 21.464 ns/day, 1.118 hours/ns, 248.430 timesteps/s
+91.0% CPU use with 12 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 262.92     | 278.06     | 293.1      |  63.2 | 34.54
+Bond    | 0.23838    | 0.60998    | 1.6436     |  53.1 |  0.08
+Kspace  | 259.62     | 274.63     | 289.27     |  62.8 | 34.11
+Neigh   | 21.94      | 21.987     | 22.051     |   0.7 |  2.73
+Comm    | 59.199     | 60.576     | 63.291     |  15.2 |  7.52
+Output  | 0.011903   | 0.012344   | 0.016729   |   1.2 |  0.00
+Modify  | 150.16     | 157.07     | 160.66     |  23.3 | 19.51
+Other   |            | 12.1       |            |       |  1.50
+
+Nlocal:        90.8333 ave         102 max          81 min
+Histogram: 3 0 0 2 2 2 0 1 0 2
+Nghost:        3709.92 ave        3742 max        3677 min
+Histogram: 2 1 0 1 1 0 3 2 1 1
+Neighs:        31732.8 ave       37483 max       27572 min
+Histogram: 1 3 0 2 3 1 0 1 0 1
+
+Total # of neighbors = 380793
+Ave neighs/atom = 349.35138
+Ave special neighs/atom = 2.0587156
+Neighbor list builds = 8444
+Dangerous builds = 1
+
+reset_timestep 0
+
+variable lambda equal ramp(0.0,1.0)
+variable minusl equal 1.0-v_lambda
+variable q1 equal  0.145*v_lambda-0.180*(1.0-v_lambda)
+variable q2 equal -0.180*(1.0-v_lambda)
+variable q3 equal  0.060*(1.0-v_lambda)
+variable q4 equal  0.040*v_lambda+0.060*(1.0-v_lambda)
+variable q5 equal -0.683*v_lambda
+variable q6 equal  0.418*v_lambda
+
+fix ADAPT all adapt/fep 100000     pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusl     pair lj/cut/coul/long/soft lambda 3 4 v_minusl     pair lj/cut/coul/long/soft lambda 4 6 v_lambda     pair lj/cut/coul/long/soft lambda 5*6 7*8 v_lambda     atom charge 1 v_q1     atom charge 2 v_q2     atom charge 3 v_q3     atom charge 4 v_q4     atom charge 5 v_q5     atom charge 6 v_q6     after yes
+
+variable dlambda equal  0.05
+variable minusdl equal -0.05
+variable dq1 equal (0.145+0.180)*v_dlambda
+variable dq2 equal  0.180*v_dlambda
+variable dq3 equal -0.060*v_dlambda
+variable dq4 equal (0.040-0.060)*v_dlambda
+variable dq5 equal -0.683*v_dlambda
+variable dq6 equal  0.418*v_dlambda
+
+compute FEP all fep ${TK}     pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusdl     pair lj/cut/coul/long/soft lambda 3 4 v_minusdl     pair lj/cut/coul/long/soft lambda 4 6 v_dlambda     pair lj/cut/coul/long/soft lambda 5*6 7*8 v_dlambda     atom charge 1 v_dq1     atom charge 2 v_dq2     atom charge 3 v_dq3     atom charge 4 v_dq4     atom charge 5 v_dq5     atom charge 6 v_dq6     volume yes
+compute FEP all fep 300     pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusdl     pair lj/cut/coul/long/soft lambda 3 4 v_minusdl     pair lj/cut/coul/long/soft lambda 4 6 v_dlambda     pair lj/cut/coul/long/soft lambda 5*6 7*8 v_dlambda     atom charge 1 v_dq1     atom charge 2 v_dq2     atom charge 3 v_dq3     atom charge 4 v_dq4     atom charge 5 v_dq5     atom charge 6 v_dq6     volume yes
+
+fix FEP all ave/time 20 4000 100000 c_FEP[*] file fep01.fep
+
+thermo_style custom step cpu epair emol etotal temp press density v_lambda
+
+dump TRAJ all custom 20000 dump.lammpstrj id mol type element xu yu zu
+dump_modify TRAJ element C C H H O H H O
+
+#restart 20000 restart1.lmp restart2.lmp
+
+run 2000000
+PPPM initialization ...
+  using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339)
+  G vector (1/distance) = 0.30705953
+  grid = 20 20 20
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0026525602
+  estimated relative force accuracy = 7.9881064e-06
+  using double precision FFTW3
+  3d grid and FFT values/proc = 4046 800
+FEP settings ...
+  temperature = 300.000000
+  tail no
+  lj/cut/coul/long/soft lambda 2-3 7-8
+  lj/cut/coul/long/soft lambda 3-3 4-4
+  lj/cut/coul/long/soft lambda 4-4 6-6
+  lj/cut/coul/long/soft lambda 5-6 7-8
+  1-1 charge
+  2-2 charge
+  3-3 charge
+  4-4 charge
+  5-5 charge
+  6-6 charge
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12
+  ghost atom cutoff = 12
+  binsize = 6, bins = 4 4 4
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair lj/cut/coul/long, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (2) pair lj/cut/coul/long/soft, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (3) neighbor class addition, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 17.08 | 17.23 | 17.29 Mbytes
+Step CPU E_pair E_mol TotEng Temp Press Density v_lambda 
+       0            0   -3989.8626    4.9888731   -3315.4273    309.06247   -1593.3122   0.97162748            0 
+    1000     2.861754   -4046.4348    2.6482196   -3399.6567    297.37458    573.11551   0.99943058       0.0005 
+    2000    6.2354362   -4015.3429    4.7206277   -3376.1076     292.9356   -914.46001    1.0056144        0.001 
+    3000    9.6035216   -4020.2847    3.8734624   -3389.7465    289.31151    749.99923   0.99712019       0.0015 
+    4000     12.94163   -4064.0509    2.6404179   -3412.6315    299.52096   -614.95013   0.98609213        0.002 
+    5000    15.631035   -4029.8551    4.0986409   -3358.1051    308.23376    -481.9684   0.97864571       0.0025 
+    6000    17.847868   -3987.1666    6.0966225   -3317.6476    306.28135    -177.3341   0.96402149        0.003 
+    7000    21.216911   -3962.7108    3.8001512   -3300.6418    303.90213    -684.8158   0.95766993       0.0035 
+    8000    24.640888   -3972.1824    4.8518107   -3334.9711     291.9406     1540.407    1.0023916        0.004 
+    9000    28.092244   -4000.4833    5.5493665   -3371.8821    287.64355   -638.06677   0.98354656       0.0045 
+   10000    31.524889   -4011.5914    5.6014225   -3345.7067    304.83212    91.319269   0.97993114        0.005 
+   11000    34.994835   -4084.2988    5.8989404   -3449.7734    290.21719    334.58588   0.99263653       0.0055 
+   12000    38.419943   -4004.3267    6.6463158   -3352.8733    297.68731   -251.07973   0.99568526        0.006 
+   13000    41.863036   -4057.4119    7.0960247   -3366.2432    315.81494   -302.43876    1.0184581       0.0065 
+   14000    45.337643   -3985.6322    3.2921874   -3318.4776     306.4845   -450.56741   0.97514814        0.007 
+   15000     48.77888   -4018.6684    7.7863333   -3329.6337    314.51107    1818.0177    1.0158004       0.0075 
+   16000    52.253076   -3935.2491    5.1507857   -3311.0922    285.77574    405.66107   0.99814814        0.008 
+   17000    55.709986   -3986.7236    8.9574591     -3319.59    303.85934   -393.75196    1.0057428       0.0085 
+   18000    59.186539   -3935.5024    7.3304685   -3301.8265     289.1641   -1108.0719   0.99369233        0.009 
+   19000    62.591856   -3963.0497    3.2999244   -3294.9374    306.92308   -313.32187   0.99200655       0.0095 
+   20000    66.033022   -3941.1389    6.9070949   -3286.1983     299.1768   -144.73908   0.96557518         0.01 
+   21000    69.710279   -3996.1626    2.4259903   -3300.9165    319.85339    204.95103   0.99074933       0.0105 
+   22000    73.592649   -3957.1778    3.5595779   -3297.1781    303.05789   -416.10338   0.99811997        0.011 
+   23000     77.39801   -3908.9747    6.1614106   -3231.0334    310.13974    882.19077   0.96803769       0.0115 
+   24000    81.247439   -4001.0604    3.6941967   -3350.3428    298.71045   -488.13745   0.97730169        0.012 
+   25000    85.048216   -4016.4603    6.1929555   -3349.9873    304.83065   -781.96387    0.9882948       0.0125 
+   26000    88.825353   -3971.6918    3.8727837    -3317.304    300.32242   -578.53777   0.97592468        0.013 
+   27000    92.640572   -3989.9522    7.0500875   -3335.9713    298.66773    18.073869   0.98099454       0.0135 
+   28000    96.424165   -3990.6301     7.001533   -3314.6113    308.86432     -583.029   0.99576334        0.014 
+   29000    98.993591   -3960.9647    6.1807549   -3295.8706    304.19968   -236.98089   0.97565273       0.0145 
+   30000     101.4451   -3989.4585    7.1152559   -3329.3097    301.48516   -278.23901   0.99367324        0.015 
+   31000    105.18831   -4019.6039    5.3453617   -3379.7956    292.91166   -151.63173    0.9943171       0.0155 
+   32000    108.96884   -4021.4436    3.8671511   -3372.6887    297.72453   -241.70947   0.98859531        0.016 
+   33000    112.79682    -3992.313    5.5747048   -3335.7078     300.5604    498.34771   0.98904449       0.0165 
+   34000    116.50342   -4019.9104     4.169775   -3363.9219    300.92429   -566.44233   0.97049389        0.017 
+   35000    120.10851   -3980.1747    4.3966666   -3313.3184     305.8369   -254.47569   0.96181128       0.0175 
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+ 1853000     6624.861   -4084.8015    5.5942084   -3452.4328    289.36221   -869.86758   0.98687107       0.9265 
+ 1854000    6628.6397     -4045.66    5.6791036   -3370.5771    309.04283    1539.6119    0.9847647        0.927 
+ 1855000    6632.1321   -4003.2923    7.5637936   -3382.1062    283.29025   -1157.2077   0.96582251       0.9275 
+ 1856000    6634.7412   -3961.7417    6.1300873   -3293.2539    305.78987    100.94994   0.97757226        0.928 
+ 1857000    6637.9626   -4009.5903     7.353032   -3318.9456    315.45438    -674.7445   0.98043981       0.9285 
+ 1858000    6641.5209    -3995.496    5.7755599   -3335.3096    302.12103   -869.14891   0.95077098        0.929 
+ 1859000    6643.8398   -4036.2953    6.9717642   -3367.9384    305.34084    270.39543   0.98808175       0.9295 
+ 1860000    6647.5573   -4011.6702    9.7711965   -3333.6921    308.49023    777.84927   0.99125345         0.93 
+ 1861000    6651.2002   -4032.3563    5.9067607   -3380.9113    298.02483   -390.45957   0.99183297       0.9305 
+ 1862000    6654.6442   -4007.4433    6.8649592   -3300.1415    323.36978    693.36701   0.98729947        0.931 
+ 1863000    6657.0331    -4038.011    7.9367419    -3395.732    292.85599    -297.7996   0.97320035       0.9315 
+ 1864000    6660.7984   -4013.8772    4.9239301   -3363.8945    297.80346   -112.22665   0.97782513        0.932 
+ 1865000    6664.3943    -3984.467    6.2975695   -3344.4736    292.55753    813.50829   0.99508758       0.9325 
+ 1866000     6668.181   -3961.7099    6.0210616   -3303.4773    301.10564    386.06827    1.0007471        0.933 
+ 1867000    6671.7011   -4026.8778    4.5967097   -3357.0956    307.09535    1257.6184    0.9981916       0.9335 
+ 1868000    6675.2408   -3977.4037    3.5469279    -3298.606    311.74218    736.95049   0.98920192        0.934 
+ 1869000    6678.8384   -3992.6401    3.7620356   -3342.4848    298.41955     458.7151   0.98579184       0.9345 
+ 1870000    6682.6695   -3981.3224    5.1884752   -3308.8506    308.06387    1285.3549    0.9996664        0.935 
+ 1871000    6686.3107   -3994.2726    4.3796535   -3353.0102    294.02884   -516.73143   0.98167167       0.9355 
+ 1872000    6690.0055   -3963.3925    6.9924584   -3277.3364    313.50241     136.0697   0.98587078        0.936 
+ 1873000    6693.5102   -4029.1822    6.6980907   -3439.3926    269.19512   -715.51213    0.9822171       0.9365 
+ 1874000    6697.3656   -4005.6913    2.3751923   -3310.1913    319.99402    1781.1458   0.98221754        0.937 
+ 1875000    6701.1186   -4000.0615    7.5013449   -3347.9078    297.61584   -80.913431   0.96375387       0.9375 
+ 1876000    6704.9441   -4000.4835     6.154098   -3346.2573    299.19462    -740.7687   0.97875541        0.938 
+ 1877000     6708.749   -4052.3259    9.5805165   -3421.4209    286.84608   -601.45248   0.99049314       0.9385 
+ 1878000    6712.4557     -4006.56    7.4809148   -3363.3081    293.51556   -457.11369   0.97370256        0.939 
+ 1879000    6716.1829   -4034.2966     6.429107   -3347.7301    313.99818   -378.41726    0.9836737       0.9395 
+ 1880000    6719.9599   -3969.0729    8.3003519   -3298.5806    305.71333   -28.770535    1.0008004         0.94 
+ 1881000    6723.5756   -4047.9845    5.1683785   -3389.1999    301.75417   -329.28041   0.99540688       0.9405 
+ 1882000    6727.2408   -4001.5974    5.0698906    -3311.432    316.28718   -558.93768   0.98812694        0.941 
+ 1883000    6730.9784   -4037.2269    7.7844724   -3407.7512    287.01537   -772.64089    0.9994412       0.9415 
+ 1884000    6734.7605   -4042.9658    5.9024964   -3400.1673    294.03497    402.58155    1.0036152        0.942 
+ 1885000    6738.6685   -4018.1578    5.9645376    -3369.075    296.90758   -232.75644   0.99406903       0.9425 
+ 1886000    6742.5659   -4035.7354    7.1856546   -3393.7603    293.06246    635.59185    0.9989975        0.943 
+ 1887000    6746.1339   -3993.2417    8.4321158   -3323.6599    305.23213     17.76264   0.98238669       0.9435 
+ 1888000    6749.7936   -3981.5156    6.2732164   -3330.5025    297.65623   -756.22798   0.99443541        0.944 
+ 1889000    6753.0315   -3912.3612    5.6213988   -3256.9877    299.97022   -283.22921    1.0104409       0.9445 
+ 1890000    6755.7361   -3966.5946    6.5295578   -3277.9704     314.9018    859.00744   0.99253966        0.945 
+ 1891000    6758.1498   -4002.2219    9.7989228    -3330.544    305.56882    1128.5752   0.99487956       0.9455 
+ 1892000    6761.7469    -3983.313    6.5740401   -3341.8962    293.08704     841.6369   0.97533787        0.946 
+ 1893000    6765.3323   -3966.9666    3.7986761   -3305.2291    303.74978    1670.2927    1.0020538       0.9465 
+ 1894000    6768.8298     -3991.96    5.2672043    -3330.724     302.8403   -22.640201   0.98360621        0.947 
+ 1895000    6772.5975   -4010.5892    6.0040718   -3323.2631    314.54511    37.628577    1.0033426       0.9475 
+ 1896000    6776.5438   -3998.1678    6.4407704   -3330.7434     305.1555    671.99186   0.99905333        0.948 
+ 1897000    6780.3723   -4036.7249    3.5005009   -3363.7025    309.09732    546.53866    1.0005606       0.9485 
+ 1898000     6784.229   -4027.2575    5.8021926   -3355.8141    307.30573    -558.7565   0.98975383        0.949 
+ 1899000    6788.2619   -4005.0289    5.6783726   -3372.9196    289.20358    160.92093     1.007353       0.9495 
+ 1900000    6792.1425   -4001.0511    7.8076702   -3356.4877    293.97018    1098.1216    1.0001997         0.95 
+ 1901000    6795.6104   -4007.2749    5.3141346   -3383.0251    285.74325    811.76132    1.0055469       0.9505 
+ 1902000    6799.1012   -3972.5824    7.8181595   -3309.7991    302.37693    329.44108   0.99091104        0.951 
+ 1903000    6802.5719   -4035.3767     8.361996   -3351.7402    311.75311    613.19046    1.0107766       0.9515 
+ 1904000    6805.9832   -3989.8852    4.8303476   -3317.1382    308.35625    152.01492   0.98564716        0.952 
+ 1905000    6809.4496   -3988.6876     3.140928   -3317.3628    308.47962    961.54658    1.0124309       0.9525 
+ 1906000    6812.8377   -4029.2701     5.584924   -3362.1313    305.41876    286.95232   0.98824678        0.953 
+ 1907000    6816.3767   -4100.4198    7.3696016   -3436.3686    303.16936    1118.0559   0.98155966       0.9535 
+ 1908000    6819.7548   -3996.7674     6.418567     -3344.91     297.9789    -1476.847   0.98223473        0.954 
+ 1909000    6823.2361   -3982.2247    4.7340993   -3282.5886    320.81455   -684.18633   0.95739944       0.9545 
+ 1910000    6826.7151   -4009.9395    4.0844112   -3345.6176      304.811   -856.87637   0.98084788        0.955 
+ 1911000    6830.2646   -3982.3114    4.8145465   -3327.0975    300.26904    571.90142    1.0002579       0.9555 
+ 1912000    6833.6936   -4012.2392    5.6912288   -3373.2291     292.3835   -282.31497   0.98014253        0.956 
+ 1913000    6837.1196    -4027.344    5.7766289   -3366.9785    302.20322    797.32011   0.99806414       0.9565 
+ 1914000    6840.5247   -3971.4392    4.2901165   -3292.5911    311.42232    303.37611   0.97622446        0.957 
+ 1915000    6843.9739   -3989.1572    5.2909847   -3329.5517    302.07653   -209.93713   0.99719991       0.9575 
+ 1916000    6847.4179   -3977.3646    6.4942588   -3303.9854    307.87992   -1084.9828   0.97744482        0.958 
+ 1917000    6850.9211   -3970.2133    6.1422915   -3295.6412    308.59311   -43.192596    0.9771882       0.9585 
+ 1918000    6854.4162   -4005.4044    5.8115275   -3339.8752    304.57102   -790.91456   0.99550217        0.959 
+ 1919000    6858.0161   -4009.0005    2.5363193   -3354.7286    300.88596   -393.48131    1.0177656       0.9595 
+ 1920000    6861.6089   -3947.9247    4.2043675   -3255.8863    317.55149   -781.10527   0.96942629         0.96 
+ 1921000    6865.4828   -3995.9887    4.6965154   -3306.8065    316.00565     -828.757    1.0022286       0.9605 
+ 1922000     6869.291   -4014.8481    3.3785752    -3351.347    304.75793    517.87546    1.0006245        0.961 
+ 1923000    6873.0585   -3991.2038    5.3015416   -3356.0369    290.78913    -326.0334   0.98739295       0.9615 
+ 1924000    6876.8581   -3995.9468    6.7480493   -3349.3405    295.40253    919.99641   0.99540444        0.962 
+ 1925000    6880.6578   -3992.2076    5.8148159   -3327.2222    304.31846     389.0867    1.0061181       0.9625 
+ 1926000    6884.3076   -3983.0113    7.5734192   -3338.8137    293.90948     602.4143   0.99319332        0.963 
+ 1927000    6888.2132    -3935.296    7.9715517   -3273.2419    301.96947   -974.94417   0.96964393       0.9635 
+ 1928000    6892.0179    -4021.215     6.198815   -3350.2931    306.88185   -111.46773   0.98318907        0.964 
+ 1929000    6895.8744   -3988.5677     7.621591   -3322.8787    303.80914    1195.1797     1.000695       0.9645 
+ 1930000    6899.8314   -3996.0602    5.9335473   -3357.3694    292.12421    -258.4025   0.98059346        0.965 
+ 1931000     6903.776   -4029.6632    8.8426346   -3367.7721    301.49203   -126.65283   0.99532121       0.9655 
+ 1932000    6907.5291   -4038.7934     6.256403   -3395.2532      294.214     898.3994    0.9941921        0.966 
+ 1933000    6911.2868   -4053.1847    8.1173074   -3384.7096    304.86652    15.184148   0.99896826       0.9665 
+ 1934000    6915.0487   -3974.3058    6.8460004   -3321.7447    298.10647   -223.74475    0.9875024        0.967 
+ 1935000      6918.83   -4065.4255     6.401587   -3409.1581    300.02271    1342.6887   0.99111187       0.9675 
+ 1936000    6922.6071   -4028.6727     5.994393    -3400.078    287.43511   -449.74266    1.0081267        0.968 
+ 1937000    6926.3881   -4004.9543    5.5062833   -3340.9503    304.00784    1385.6857   0.99475497       0.9685 
+ 1938000    6929.9855   -4053.2977    3.4379039    -3434.521     284.0827    417.06936   0.99589035        0.969 
+ 1939000    6933.8021   -4021.4076    4.0999965   -3365.8742    300.74644    630.27348    1.0079473       0.9695 
+ 1940000      6937.72    -4002.137    5.7721523   -3360.6119    293.50725     495.0135    1.0088532         0.97 
+ 1941000    6941.5874   -4033.3338    3.3638423   -3380.2185    299.96994   -1116.1769   0.98556834       0.9705 
+ 1942000    6945.4076   -4065.2399    7.4476637   -3445.1789    282.82444    386.81432   0.99015168        0.971 
+ 1943000    6949.1655   -4015.5951    4.8043238   -3377.0447    292.58077    -763.5963   0.97683944       0.9715 
+ 1944000    6952.9973     -4047.99    6.7383618   -3399.1842    296.42249   -422.68043   0.99610723        0.972 
+ 1945000    6955.6335   -4038.9797    5.5558779   -3362.5072    309.74121    247.42979    1.0058913       0.9725 
+ 1946000    6959.0845   -4033.1465    5.6104348   -3395.5981    291.74603   -162.58266    1.0013319        0.973 
+ 1947000     6962.962   -4011.0352    5.6092001   -3370.2968    293.21931   -343.30874    1.0024918       0.9735 
+ 1948000    6966.8702   -3982.2415    3.7346025   -3357.6398     286.6349   -302.45064   0.98765468        0.974 
+ 1949000    6970.7861   -4009.5064     5.724778   -3375.7808    289.92834    630.14601    1.0098962       0.9745 
+ 1950000    6974.6653   -3990.4744    9.4069772   -3378.2838    278.28635    724.07907   0.97979718        0.975 
+ 1951000    6978.3942   -3983.0193    5.1144888   -3351.8034    289.05147   -829.61536   0.98742944       0.9755 
+ 1952000    6981.4993   -4048.0147    6.5864855   -3414.9825    289.21043   -244.19478    1.0191713        0.976 
+ 1953000    6985.1887   -4040.9211    6.8436477   -3360.5229    310.95908    -120.4426     0.995252       0.9765 
+ 1954000    6989.0799   -3959.8464    8.8600196   -3330.7915    286.32458   -10.301697    1.0018863        0.977 
+ 1955000    6993.0103   -4000.1899       7.9886   -3361.5749     291.1405    261.19323   0.99961606       0.9775 
+ 1956000    6996.8373   -3992.8774    6.5655669   -3333.3512    301.45152     770.8606   0.98787352        0.978 
+ 1957000    7000.6678   -4019.0174    3.8909229   -3388.4933    289.29692    28.358255   0.98117196       0.9785 
+ 1958000    7004.4505   -3989.3344     3.916082   -3363.9357    286.91905    745.82542   0.99294254        0.979 
+ 1959000     7008.312   -4017.2042    4.0417152   -3338.4443    311.49632   -518.92642    1.0117999       0.9795 
+ 1960000    7012.1833   -4021.0485    4.7938742   -3374.5374    296.26077   -167.05812    1.0141242         0.98 
+ 1961000    7016.2243   -4025.9557    4.5066119   -3367.9067    301.72009    1764.0637    1.0182024       0.9805 
+ 1962000    7020.0469    -4007.817    4.6433932   -3326.3502    312.46817   -133.65455   0.99690542        0.981 
+ 1963000    7023.7898   -4034.4843    4.3780821   -3386.8777    296.95853    16.205741   0.99619594       0.9815 
+ 1964000    7027.5969   -3977.9887    5.0107452   -3288.9209    315.80776   -47.884702   0.99298516        0.982 
+ 1965000    7031.4693   -4010.7619    5.2831046   -3340.1297    307.17087     921.2102    1.0060207       0.9825 
+ 1966000    7035.3815    -4018.376    3.8808127   -3373.6529    295.85684   -399.05447   0.99229015        0.983 
+ 1967000     7039.206   -4006.8615    2.9934419   -3349.2542    302.21473    57.573436   0.96937356       0.9835 
+ 1968000    7043.0546    -4029.714    10.047811   -3358.2439    305.35798   -116.66886   0.98198967        0.984 
+ 1969000    7046.9047   -4075.7901    3.4798259   -3416.9673    302.55136   -1041.6139   0.98051775       0.9845 
+ 1970000    7050.7557   -4032.2662    5.0124646   -3350.9915    312.20912   -627.63401   0.98210283        0.985 
+ 1971000    7054.6008   -4007.6522    4.7252116   -3390.3767    282.79533   -304.98647   0.98928333       0.9855 
+ 1972000    7058.3946   -4028.8247    6.7048285   -3368.9166    301.56352    748.60091   0.98917361        0.986 
+ 1973000    7062.1655   -4047.4221    4.7622126   -3393.8279    299.54543   -734.49944   0.97123744       0.9865 
+ 1974000    7065.9802   -4030.4012    4.9286074   -3372.1115    301.63635    252.25572   0.99700959        0.987 
+ 1975000    7069.7708   -4026.6106    5.8408934    -3345.639     311.6867    380.96417    1.0079613       0.9875 
+ 1976000    7073.5718   -3982.7478    6.0046665   -3345.4117    291.46597    94.052932    0.9859027        0.988 
+ 1977000    7077.3406   -3995.2482    3.5806098   -3354.0493    294.36843   -218.30729     1.002807       0.9885 
+ 1978000     7081.112   -3986.2335    4.3380639   -3340.6348    296.04999    38.049944   0.98061915        0.989 
+ 1979000    7085.0196   -3992.4049     2.385127   -3340.5267    299.85068    49.934138   0.99303159       0.9895 
+ 1980000    7089.0269   -4040.0722    5.1361855    -3390.523    297.50532   -279.12151   0.98525818         0.99 
+ 1981000    7092.9263    -4016.339    5.7254579   -3365.7642    297.70677    691.45816    1.0067787       0.9905 
+ 1982000    7096.8216   -4033.6189    6.1170249   -3376.4006     300.5931    209.05483    1.0004654        0.991 
+ 1983000    7100.8055   -3986.8673    3.4977263   -3316.8558    307.70854    869.01543    0.9920248       0.9915 
+ 1984000    7104.6407   -3916.7218    5.5327334   -3256.5652    302.21936   -662.39932   0.98169825        0.992 
+ 1985000    7108.4378   -3986.0451    5.2314646   -3332.5853    299.26675    445.11703   0.97636852       0.9925 
+ 1986000    7112.2036   -3971.2232    5.0670651   -3347.6534    285.54337   -635.00608     0.990315        0.993 
+ 1987000    7116.1052   -4011.7854    7.2989356    -3374.851    290.68301   -179.89331    1.0068307       0.9935 
+ 1988000      7120.02    -3980.998    4.6885385   -3319.4952     303.2306   -1301.0539   0.98091193        0.994 
+ 1989000    7123.9298   -3988.5171    2.3131825   -3330.0344    302.93295   -5.2620779    1.0097913       0.9945 
+ 1990000    7127.7645    -3913.495    5.8983975   -3251.3811    302.95417    572.10821   0.97462395        0.995 
+ 1991000     7131.607   -4043.9517    2.0250893   -3379.6108    305.77052    549.89446    1.0287626       0.9955 
+ 1992000    7135.5952   -3950.9431    2.5746935   -3307.4757    295.88012    154.49737   0.99508564        0.996 
+ 1993000    7139.3835   -3990.2961    2.9893412   -3340.1931    298.75213   -1136.7006    0.9650661       0.9965 
+ 1994000    7143.2671   -4037.9391    5.1261869   -3382.8313    300.07621   -934.09316    1.0019566        0.997 
+ 1995000    7147.1351   -4061.5743    5.0970842   -3384.9685    310.01457   -37.840945    1.0040555       0.9975 
+ 1996000    7150.9324   -4020.5925      3.28136   -3419.4362    276.02018   -1518.4678   0.98884462        0.998 
+ 1997000    7154.7066   -3992.0864    4.7909846   -3343.7582    297.10104    -328.8397    1.0193864       0.9985 
+ 1998000    7158.4375   -4000.6673    5.1424761   -3352.2398    296.98457    506.32744   0.99337337        0.999 
+ 1999000    7162.1978   -4006.9582    4.6722183   -3382.7283    286.03037    701.75392   0.99367834       0.9995 
+ 2000000    7165.9759   -3959.9254    7.9860117   -3330.1199    287.07461    807.54569   0.96301234            1 
+Loop time of 7165.98 on 12 procs for 2000000 steps with 1090 atoms
+
+Performance: 24.114 ns/day, 0.995 hours/ns, 279.097 timesteps/s
+93.2% CPU use with 12 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 2727.8     | 2940.1     | 3191.2     | 220.2 | 41.03
+Bond    | 3.0978     | 5.5882     | 9.6872     |  76.2 |  0.08
+Kspace  | 1832.8     | 2091.7     | 2300.1     | 263.4 | 29.19
+Neigh   | 213.6      | 214.23     | 214.73     |   2.3 |  2.99
+Comm    | 575.08     | 637.81     | 740.01     | 254.5 |  8.90
+Output  | 0.18118    | 0.18544    | 0.22493    |   2.8 |  0.00
+Modify  | 766.08     | 1051.9     | 1213.9     | 562.7 | 14.68
+Other   |            | 224.5      |            |       |  3.13
+
+Nlocal:        90.8333 ave         104 max          76 min
+Histogram: 1 0 0 3 1 3 1 2 0 1
+Nghost:        3671.00 ave        3735 max        3598 min
+Histogram: 2 0 0 2 3 0 0 2 1 2
+Neighs:        31428.2 ave       35955 max       26489 min
+Histogram: 1 0 0 3 1 3 2 1 0 1
+
+Total # of neighbors = 377138
+Ave neighs/atom = 345.99817
+Ave special neighs/atom = 2.0587156
+Neighbor list builds = 84208
+Dangerous builds = 0
+
+write_data data.*.lmp
+System init for write_data ...
+PPPM initialization ...
+  using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339)
+  G vector (1/distance) = 0.30684643
+  grid = 20 20 20
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.002679522
+  estimated relative force accuracy = 8.0693008e-06
+  using double precision FFTW3
+  3d grid and FFT values/proc = 4046 800
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12
+  ghost atom cutoff = 12
+  binsize = 6, bins = 4 4 4
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair lj/cut/coul/long, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (2) pair lj/cut/coul/long/soft, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (3) neighbor class addition, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Total wall time: 2:12:51
diff --git a/examples/USER/fep/CC-CO/fep01/log.lammps b/examples/USER/fep/CC-CO/fep01/log.lammps
deleted file mode 100644
index 95a66a015f..0000000000
--- a/examples/USER/fep/CC-CO/fep01/log.lammps
+++ /dev/null
@@ -1,6321 +0,0 @@
-LAMMPS (12 Apr 2014)
-# created by fftool
-
-units real
-boundary p p p
-
-atom_style full
-bond_style harmonic
-angle_style harmonic
-dihedral_style opls
-special_bonds lj/coul 0.0 0.0 0.5
-
-read_data data.0.lmp
-  orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438)
-  1 by 2 by 3 MPI processor grid
-  reading atoms ...
-  1090 atoms
-  scanning bonds ...
-  1 = max bonds/atom
-  scanning angles ...
-  10 = max angles/atom
-  scanning dihedrals ...
-  12 = max dihedrals/atom
-  reading bonds ...
-  729 bonds
-  reading angles ...
-  377 angles
-  reading dihedrals ...
-  16 dihedrals
-  5 = max # of 1-2 neighbors
-  4 = max # of 1-3 neighbors
-  8 = max # of 1-4 neighbors
-  9 = max # of special neighbors
-# read_restart restart.*.lmp
-# reset_timestep 0
-
-pair_style hybrid lj/cut/coul/long 10.0 10.0   lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
-pair_modify tail no
-kspace_style pppm 1.0e-4
-
-pair_coeff    1    1  none  # C-CO C-CO
-pair_coeff    1    2  none  # C-CO C-D
-pair_coeff    1    3  none  # C-CO H-D
-pair_coeff    1    4  none  # C-CO H-H1
-pair_coeff    1    5  none  # C-CO OHD-
-pair_coeff    1    6  none  # C-CO HOD-
-pair_coeff    1    7  lj/cut/coul/long    0.0000   1.0000  # C-CO Hw
-pair_coeff    1    8  lj/cut/coul/long    0.1013   3.3286  # C-CO Ow
-pair_coeff    2    2  none  # C-D C-D
-pair_coeff    2    3  none  # C-D H-D
-pair_coeff    2    4  none  # C-D H-H1
-pair_coeff    2    5  none  # C-D OHD-
-pair_coeff    2    6  none  # C-D HOD-
-pair_coeff    2    7  lj/cut/coul/long/soft    0.0000   1.0000  1.0  # C-D Hw
-pair_coeff    2    8  lj/cut/coul/long/soft    0.1013   3.3286  1.0  # C-D Ow
-pair_coeff    3    3  none  # H-D H-D
-pair_coeff    3    4  lj/cut/coul/long/soft    0.0300   2.5000  1.0  # H-D H-H1
-pair_coeff    3    5  none  # H-D OHD-
-pair_coeff    3    6  none  # H-D HOD-
-pair_coeff    3    7  lj/cut/coul/long/soft    0.0000   1.0000  1.0  # H-D Hw
-pair_coeff    3    8  lj/cut/coul/long/soft    0.0683   2.8131  1.0  # H-D Ow
-pair_coeff    4    4  none  # H-H1 H-H1
-pair_coeff    4    5  none  # H-H1 OHD-
-pair_coeff    4    6  lj/cut/coul/long/soft    0.0000   1.0000  0.0 # H-H1 HOD-
-pair_coeff    4    7  lj/cut/coul/long    0.0000   1.0000  # H-H1 Hw
-pair_coeff    4    8  lj/cut/coul/long    0.0683   2.8131  # H-H1 Ow
-pair_coeff    5    5  none  # OHD- OHD-
-pair_coeff    5    6  none  # OHD- HOD-
-pair_coeff    5    7  lj/cut/coul/long/soft    0.0000   1.0000  0.0  # OHD- Hw
-pair_coeff    5    8  lj/cut/coul/long/soft    0.1625   3.1427  0.0  # OHD- Ow
-pair_coeff    6    6  none  # HOD- HOD-
-pair_coeff    6    7  lj/cut/coul/long/soft    0.0000   1.0000  0.0  # HOD- Hw
-pair_coeff    6    8  lj/cut/coul/long/soft    0.0000   1.7792  0.0  # HOD- Ow
-pair_coeff    7    7  lj/cut/coul/long    0.0000   1.0000  # Hw Hw
-pair_coeff    7    8  lj/cut/coul/long    0.0000   1.0000  # Hw Ow
-pair_coeff    8    8  lj/cut/coul/long    0.1554   3.1655  # Ow Ow
-
-variable nsteps equal 2500000
-variable nprint equal ${nsteps}/500
-variable nprint equal 2500000/500
-variable ndump equal ${nsteps}/100
-variable ndump equal 2500000/100
-# variable nrestart equal ${nsteps}/10
-
-variable temp equal 300.0
-variable press equal 1.0
-
-neighbor 2.0 bin
-
-timestep 2.0
-
-velocity all create ${temp} 12345
-velocity all create 300 12345
-
-thermo_style multi
-thermo ${nprint}
-thermo 5000
-
-fix fSHAKE all shake 0.0001 20 ${nprint} b 2 4 5 a 6
-fix fSHAKE all shake 0.0001 20 5000 b 2 4 5 a 6
-  1 = # of size 2 clusters
-  0 = # of size 3 clusters
-  2 = # of size 4 clusters
-  360 = # of frozen angles
-
-fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500
-fix fNPT all npt temp 300 ${temp} 100 iso ${press} ${press} 500
-fix fNPT all npt temp 300 300 100 iso ${press} ${press} 500
-fix fNPT all npt temp 300 300 100 iso 1 ${press} 500
-fix fNPT all npt temp 300 300 100 iso 1 1 500
-
-run 250000
-PPPM initialization ...
-  G vector (1/distance) = 0.270213
-  grid = 15 15 15
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.0169033
-  estimated relative force accuracy = 5.09037e-05
-  using double precision FFTs
-  3d grid and FFT values/proc = 3696 675
-SHAKE stats (type/ave/delta) on step 0
-  2 1.09 4.99625e-06
-  4 0.945001 0
-  5 1 1.58341e-05
-  6 109.47 0.0012593
-Memory usage per processor = 8.7571 Mbytes
----------------- Step        0 ----- CPU =      0.0000 (sec) ----------------
-TotEng   =       737.0308 KinEng   =       973.8306 Temp     =       449.5872 
-PotEng   =      -236.7999 E_bond   =         0.0000 E_angle  =         0.3094 
-E_dihed  =         0.0001 E_impro  =         0.0000 E_vdwl   =      -192.9285 
-E_coul   =     19402.7702 E_long   =    -19446.9511 Press    =      2835.8188 
-Volume   =     19438.0383 
-SHAKE stats (type/ave/delta) on step 5000
-  2 1.09001 8.28191e-07
-  4 0.94501 0
-  5 1.00001 5.40714e-06
-  6 109.47 0.000464832
----------------- Step     5000 ----- CPU =     15.5618 (sec) ----------------
-TotEng   =     -3354.0459 KinEng   =       683.6080 Temp     =       315.6004 
-PotEng   =     -4037.6540 E_bond   =         0.4799 E_angle  =         0.9780 
-E_dihed  =         1.8376 E_impro  =         0.0000 E_vdwl   =       766.7181 
-E_coul   =     14841.7016 E_long   =    -19649.3692 Press    =         9.7323 
-Volume   =     10704.4524 
-SHAKE stats (type/ave/delta) on step 10000
-  2 1.09008 1.00811e-06
-  4 0.945072 0
-  5 1.00008 5.35231e-06
-  6 109.47 0.000475573
----------------- Step    10000 ----- CPU =     32.3979 (sec) ----------------
-TotEng   =     -3362.8232 KinEng   =       659.6212 Temp     =       304.5265 
-PotEng   =     -4022.4444 E_bond   =         0.3631 E_angle  =         3.0795 
-E_dihed  =         0.7941 E_impro  =         0.0000 E_vdwl   =       759.8344 
-E_coul   =     14864.4785 E_long   =    -19650.9941 Press    =      -297.7004 
-Volume   =     11001.9028 
-SHAKE stats (type/ave/delta) on step 15000
-  2 1.09005 2.02188e-07
-  4 0.945043 0
-  5 1.00005 3.72393e-06
-  6 109.47 0.000357467
----------------- Step    15000 ----- CPU =     49.5134 (sec) ----------------
-TotEng   =     -3344.4972 KinEng   =       644.0539 Temp     =       297.3395 
-PotEng   =     -3988.5510 E_bond   =         0.1152 E_angle  =         5.4517 
-E_dihed  =         0.1351 E_impro  =         0.0000 E_vdwl   =       752.1006 
-E_coul   =     14903.2874 E_long   =    -19649.6410 Press    =       104.9043 
-Volume   =     10717.3651 
-SHAKE stats (type/ave/delta) on step 20000
-  2 1.09001 3.43197e-07
-  4 0.94501 0
-  5 1.00001 5.12419e-06
-  6 109.47 0.000411278
----------------- Step    20000 ----- CPU =     67.1059 (sec) ----------------
-TotEng   =     -3309.9311 KinEng   =       634.0117 Temp     =       292.7034 
-PotEng   =     -3943.9428 E_bond   =         0.6549 E_angle  =         1.2339 
-E_dihed  =         1.4649 E_impro  =         0.0000 E_vdwl   =       766.6046 
-E_coul   =     14936.4086 E_long   =    -19650.3097 Press    =       214.5901 
-Volume   =     11091.3747 
-SHAKE stats (type/ave/delta) on step 25000
-  2 1.09004 9.44767e-07
-  4 0.945034 0
-  5 1.00004 7.71601e-06
-  6 109.47 0.000758835
----------------- Step    25000 ----- CPU =     84.7998 (sec) ----------------
-TotEng   =     -3338.0595 KinEng   =       640.1397 Temp     =       295.5325 
-PotEng   =     -3978.1992 E_bond   =         0.0661 E_angle  =         3.7442 
-E_dihed  =         0.8700 E_impro  =         0.0000 E_vdwl   =       775.9187 
-E_coul   =     14890.8203 E_long   =    -19649.6185 Press    =       423.7909 
-Volume   =     10944.7617 
-SHAKE stats (type/ave/delta) on step 30000
-  2 1.09007 4.21852e-07
-  4 0.945056 0
-  5 1.00006 9.44963e-06
-  6 109.47 0.000665256
----------------- Step    30000 ----- CPU =    102.3755 (sec) ----------------
-TotEng   =     -3391.5598 KinEng   =       616.2131 Temp     =       284.4863 
-PotEng   =     -4007.7729 E_bond   =         0.3056 E_angle  =         2.1883 
-E_dihed  =         0.7246 E_impro  =         0.0000 E_vdwl   =       754.9919 
-E_coul   =     14885.3389 E_long   =    -19651.3222 Press    =      -662.2072 
-Volume   =     11061.7817 
-SHAKE stats (type/ave/delta) on step 35000
-  2 1.08996 3.26781e-07
-  4 0.944964 0
-  5 0.999963 3.9358e-06
-  6 109.47 0.000373719
----------------- Step    35000 ----- CPU =    120.4026 (sec) ----------------
-TotEng   =     -3358.6341 KinEng   =       631.8835 Temp     =       291.7208 
-PotEng   =     -3990.5175 E_bond   =         0.2743 E_angle  =         4.7829 
-E_dihed  =         0.9861 E_impro  =         0.0000 E_vdwl   =       789.7555 
-E_coul   =     14864.3189 E_long   =    -19650.6352 Press    =        41.6126 
-Volume   =     11256.4284 
-SHAKE stats (type/ave/delta) on step 40000
-  2 1.08994 1.46769e-07
-  4 0.944945 0
-  5 0.999942 7.93499e-06
-  6 109.47 0.0007454
----------------- Step    40000 ----- CPU =    138.0731 (sec) ----------------
-TotEng   =     -3351.1067 KinEng   =       639.0888 Temp     =       295.0473 
-PotEng   =     -3990.1954 E_bond   =         0.3839 E_angle  =         1.7442 
-E_dihed  =         0.0891 E_impro  =         0.0000 E_vdwl   =       725.4727 
-E_coul   =     14934.0757 E_long   =    -19651.9610 Press    =      -526.9546 
-Volume   =     10908.5939 
-SHAKE stats (type/ave/delta) on step 45000
-  2 1.09003 3.51262e-07
-  4 0.945027 0
-  5 1.00003 5.21681e-06
-  6 109.47 0.000455042
----------------- Step    45000 ----- CPU =    155.1258 (sec) ----------------
-TotEng   =     -3311.0759 KinEng   =       650.4957 Temp     =       300.3135 
-PotEng   =     -3961.5715 E_bond   =         0.0533 E_angle  =         2.2809 
-E_dihed  =         1.0644 E_impro  =         0.0000 E_vdwl   =       787.3174 
-E_coul   =     14898.9505 E_long   =    -19651.2380 Press    =       780.4593 
-Volume   =     10928.0661 
-SHAKE stats (type/ave/delta) on step 50000
-  2 1.09003 1.55424e-06
-  4 0.945026 0
-  5 1.00003 5.91747e-06
-  6 109.47 0.000496714
----------------- Step    50000 ----- CPU =    172.8356 (sec) ----------------
-TotEng   =     -3405.5296 KinEng   =       605.1197 Temp     =       279.3649 
-PotEng   =     -4010.6493 E_bond   =         0.1066 E_angle  =         3.1506 
-E_dihed  =         0.8105 E_impro  =         0.0000 E_vdwl   =       713.9830 
-E_coul   =     14920.1399 E_long   =    -19648.8399 Press    =      -986.0807 
-Volume   =     10836.7154 
-SHAKE stats (type/ave/delta) on step 55000
-  2 1.08984 2.70595e-07
-  4 0.944865 0
-  5 0.999858 4.88512e-06
-  6 109.47 0.000381783
----------------- Step    55000 ----- CPU =    190.9093 (sec) ----------------
-TotEng   =     -3335.7217 KinEng   =       661.9364 Temp     =       305.5954 
-PotEng   =     -3997.6581 E_bond   =         0.0220 E_angle  =         4.3308 
-E_dihed  =         0.9005 E_impro  =         0.0000 E_vdwl   =       779.9565 
-E_coul   =     14868.1627 E_long   =    -19651.0306 Press    =       413.5567 
-Volume   =     10844.9303 
-SHAKE stats (type/ave/delta) on step 60000
-  2 1.08999 5.97122e-07
-  4 0.944996 0
-  5 0.999997 6.03831e-06
-  6 109.47 0.000686328
----------------- Step    60000 ----- CPU =    208.1025 (sec) ----------------
-TotEng   =     -3327.0969 KinEng   =       660.0552 Temp     =       304.7269 
-PotEng   =     -3987.1521 E_bond   =         0.8225 E_angle  =         5.6257 
-E_dihed  =         0.5016 E_impro  =         0.0000 E_vdwl   =       740.6608 
-E_coul   =     14912.5846 E_long   =    -19647.3472 Press    =      -473.2737 
-Volume   =     11096.9871 
-SHAKE stats (type/ave/delta) on step 65000
-  2 1.09007 8.25332e-07
-  4 0.94506 0
-  5 1.00006 7.0045e-06
-  6 109.47 0.000583107
----------------- Step    65000 ----- CPU =    224.9658 (sec) ----------------
-TotEng   =     -3408.2167 KinEng   =       612.6880 Temp     =       282.8589 
-PotEng   =     -4020.9047 E_bond   =         0.8594 E_angle  =         6.5944 
-E_dihed  =         1.6574 E_impro  =         0.0000 E_vdwl   =       768.4024 
-E_coul   =     14852.1041 E_long   =    -19650.5225 Press    =      -188.4155 
-Volume   =     10978.7646 
-SHAKE stats (type/ave/delta) on step 70000
-  2 1.09009 8.5687e-07
-  4 0.945078 0
-  5 1.00008 7.76019e-06
-  6 109.47 0.000550077
----------------- Step    70000 ----- CPU =    242.1117 (sec) ----------------
-TotEng   =     -3390.7158 KinEng   =       668.6482 Temp     =       308.6940 
-PotEng   =     -4059.3640 E_bond   =         2.0285 E_angle  =         3.5723 
-E_dihed  =         0.1116 E_impro  =         0.0000 E_vdwl   =       824.1538 
-E_coul   =     14760.0387 E_long   =    -19649.2689 Press    =       638.7814 
-Volume   =     10909.0596 
-SHAKE stats (type/ave/delta) on step 75000
-  2 1.08992 3.92282e-06
-  4 0.944932 0
-  5 0.999928 9.85224e-06
-  6 109.47 0.000806091
----------------- Step    75000 ----- CPU =    259.2603 (sec) ----------------
-TotEng   =     -3326.3563 KinEng   =       660.6461 Temp     =       304.9996 
-PotEng   =     -3987.0023 E_bond   =         0.4199 E_angle  =         4.3101 
-E_dihed  =         0.9664 E_impro  =         0.0000 E_vdwl   =       709.1912 
-E_coul   =     14943.2447 E_long   =    -19645.1346 Press    =     -1045.4865 
-Volume   =     11010.7935 
-SHAKE stats (type/ave/delta) on step 80000
-  2 1.08989 1.41585e-06
-  4 0.944904 0
-  5 0.9999 7.51051e-06
-  6 109.47 0.000612755
----------------- Step    80000 ----- CPU =    276.4703 (sec) ----------------
-TotEng   =     -3309.1676 KinEng   =       659.4792 Temp     =       304.4609 
-PotEng   =     -3968.6468 E_bond   =         2.0108 E_angle  =         5.7642 
-E_dihed  =         0.3411 E_impro  =         0.0000 E_vdwl   =       777.5091 
-E_coul   =     14895.8826 E_long   =    -19650.1546 Press    =       242.6489 
-Volume   =     11001.1983 
-SHAKE stats (type/ave/delta) on step 85000
-  2 1.08996 2.96327e-06
-  4 0.944961 0
-  5 0.99996 8.41247e-06
-  6 109.47 0.000701393
----------------- Step    85000 ----- CPU =    293.6905 (sec) ----------------
-TotEng   =     -3384.0361 KinEng   =       618.2097 Temp     =       285.4081 
-PotEng   =     -4002.2458 E_bond   =         1.3690 E_angle  =         5.1838 
-E_dihed  =         0.4598 E_impro  =         0.0000 E_vdwl   =       747.0303 
-E_coul   =     14893.7266 E_long   =    -19650.0153 Press    =      -353.8847 
-Volume   =     10934.6493 
-SHAKE stats (type/ave/delta) on step 90000
-  2 1.09002 1.24769e-06
-  4 0.945015 0
-  5 1.00002 6.08765e-06
-  6 109.47 0.000520392
----------------- Step    90000 ----- CPU =    310.5981 (sec) ----------------
-TotEng   =     -3382.1917 KinEng   =       651.2562 Temp     =       300.6646 
-PotEng   =     -4033.4479 E_bond   =         0.6709 E_angle  =         6.8962 
-E_dihed  =         0.1998 E_impro  =         0.0000 E_vdwl   =       780.5830 
-E_coul   =     14827.2431 E_long   =    -19649.0409 Press    =        16.2704 
-Volume   =     11043.7827 
-SHAKE stats (type/ave/delta) on step 95000
-  2 1.08994 7.76933e-07
-  4 0.944947 0
-  5 0.999945 5.97197e-06
-  6 109.47 0.000487747
----------------- Step    95000 ----- CPU =    327.5650 (sec) ----------------
-TotEng   =     -3354.6839 KinEng   =       629.3995 Temp     =       290.5741 
-PotEng   =     -3984.0834 E_bond   =         1.5087 E_angle  =         4.0078 
-E_dihed  =         1.3620 E_impro  =         0.0000 E_vdwl   =       771.4224 
-E_coul   =     14887.2213 E_long   =    -19649.6055 Press    =        43.3436 
-Volume   =     10885.3772 
-SHAKE stats (type/ave/delta) on step 100000
-  2 1.08993 2.38655e-06
-  4 0.944939 0
-  5 0.999936 8.40877e-06
-  6 109.47 0.000774383
----------------- Step   100000 ----- CPU =    344.4656 (sec) ----------------
-TotEng   =     -3368.4117 KinEng   =       634.6483 Temp     =       292.9973 
-PotEng   =     -4003.0599 E_bond   =         3.5802 E_angle  =         4.0412 
-E_dihed  =         1.5829 E_impro  =         0.0000 E_vdwl   =       808.6192 
-E_coul   =     14826.3345 E_long   =    -19647.2178 Press    =      1077.8095 
-Volume   =     10993.9730 
-SHAKE stats (type/ave/delta) on step 105000
-  2 1.08989 1.07731e-06
-  4 0.944904 0
-  5 0.999899 3.53588e-06
-  6 109.47 0.000363903
----------------- Step   105000 ----- CPU =    361.5267 (sec) ----------------
-TotEng   =     -3347.7531 KinEng   =       645.0285 Temp     =       297.7895 
-PotEng   =     -3992.7815 E_bond   =         0.1983 E_angle  =         2.0272 
-E_dihed  =         1.4923 E_impro  =         0.0000 E_vdwl   =       762.4437 
-E_coul   =     14890.3386 E_long   =    -19649.2816 Press    =       -61.7665 
-Volume   =     11123.6463 
-SHAKE stats (type/ave/delta) on step 110000
-  2 1.08991 6.82986e-07
-  4 0.944919 0
-  5 0.999915 3.9066e-06
-  6 109.47 0.00040522
----------------- Step   110000 ----- CPU =    378.3727 (sec) ----------------
-TotEng   =     -3316.4516 KinEng   =       648.9796 Temp     =       299.6136 
-PotEng   =     -3965.4312 E_bond   =         0.3206 E_angle  =         3.0437 
-E_dihed  =         0.7646 E_impro  =         0.0000 E_vdwl   =       783.9336 
-E_coul   =     14897.9694 E_long   =    -19651.4631 Press    =       383.9889 
-Volume   =     11111.1625 
-SHAKE stats (type/ave/delta) on step 115000
-  2 1.09002 2.02903e-06
-  4 0.945013 0
-  5 1.00001 6.82439e-06
-  6 109.47 0.000650583
----------------- Step   115000 ----- CPU =    395.5907 (sec) ----------------
-TotEng   =     -3293.3012 KinEng   =       690.5597 Temp     =       318.8098 
-PotEng   =     -3983.8610 E_bond   =         0.1719 E_angle  =         5.9061 
-E_dihed  =         0.0690 E_impro  =         0.0000 E_vdwl   =       764.2629 
-E_coul   =     14896.0334 E_long   =    -19650.3043 Press    =       381.4598 
-Volume   =     10797.4638 
-SHAKE stats (type/ave/delta) on step 120000
-  2 1.09004 6.77706e-07
-  4 0.945036 0
-  5 1.00004 4.74544e-06
-  6 109.47 0.000427904
----------------- Step   120000 ----- CPU =    412.7091 (sec) ----------------
-TotEng   =     -3369.6446 KinEng   =       651.4555 Temp     =       300.7566 
-PotEng   =     -4021.1001 E_bond   =         1.6510 E_angle  =         5.3099 
-E_dihed  =         0.6253 E_impro  =         0.0000 E_vdwl   =       751.0759 
-E_coul   =     14870.9262 E_long   =    -19650.6884 Press    =      -428.2295 
-Volume   =     11043.9712 
-SHAKE stats (type/ave/delta) on step 125000
-  2 1.09 3.83817e-06
-  4 0.945 0
-  5 1 6.45836e-06
-  6 109.47 0.000698506
----------------- Step   125000 ----- CPU =    430.1702 (sec) ----------------
-TotEng   =     -3301.3982 KinEng   =       646.4921 Temp     =       298.4652 
-PotEng   =     -3947.8903 E_bond   =         0.6267 E_angle  =         6.0742 
-E_dihed  =         0.4229 E_impro  =         0.0000 E_vdwl   =       714.0721 
-E_coul   =     14982.2247 E_long   =    -19651.3109 Press    =      -490.0232 
-Volume   =     10941.1052 
-SHAKE stats (type/ave/delta) on step 130000
-  2 1.09006 1.6549e-06
-  4 0.945053 0
-  5 1.00006 6.21817e-06
-  6 109.47 0.000533381
----------------- Step   130000 ----- CPU =    447.5307 (sec) ----------------
-TotEng   =     -3420.6850 KinEng   =       599.3010 Temp     =       276.6785 
-PotEng   =     -4019.9860 E_bond   =         2.2410 E_angle  =         3.3364 
-E_dihed  =         0.4715 E_impro  =         0.0000 E_vdwl   =       735.6483 
-E_coul   =     14887.0377 E_long   =    -19648.7210 Press    =      -741.5765 
-Volume   =     10837.9588 
-SHAKE stats (type/ave/delta) on step 135000
-  2 1.08991 3.15978e-06
-  4 0.944916 0
-  5 0.999915 9.78139e-06
-  6 109.47 0.000801012
----------------- Step   135000 ----- CPU =    464.9882 (sec) ----------------
-TotEng   =     -3392.1878 KinEng   =       641.7313 Temp     =       296.2673 
-PotEng   =     -4033.9192 E_bond   =         1.4786 E_angle  =         4.7596 
-E_dihed  =         0.1500 E_impro  =         0.0000 E_vdwl   =       807.6927 
-E_coul   =     14800.7139 E_long   =    -19648.7140 Press    =       980.1387 
-Volume   =     10767.9524 
-SHAKE stats (type/ave/delta) on step 140000
-  2 1.08994 1.74402e-07
-  4 0.944949 0
-  5 0.999947 4.43585e-06
-  6 109.47 0.000406818
----------------- Step   140000 ----- CPU =    482.5554 (sec) ----------------
-TotEng   =     -3273.9320 KinEng   =       662.9852 Temp     =       306.0795 
-PotEng   =     -3936.9172 E_bond   =         0.8083 E_angle  =         3.9908 
-E_dihed  =         0.2723 E_impro  =         0.0000 E_vdwl   =       713.2497 
-E_coul   =     14994.4545 E_long   =    -19649.6927 Press    =      -830.5314 
-Volume   =     11001.1616 
-SHAKE stats (type/ave/delta) on step 145000
-  2 1.09002 2.43032e-06
-  4 0.945017 0
-  5 1.00002 8.24299e-06
-  6 109.47 0.000529566
----------------- Step   145000 ----- CPU =    500.1712 (sec) ----------------
-TotEng   =     -3340.6528 KinEng   =       659.9184 Temp     =       304.6637 
-PotEng   =     -4000.5713 E_bond   =         2.4279 E_angle  =         3.3008 
-E_dihed  =         0.2371 E_impro  =         0.0000 E_vdwl   =       729.5639 
-E_coul   =     14913.5256 E_long   =    -19649.6266 Press    =     -1026.7070 
-Volume   =     10960.0590 
-SHAKE stats (type/ave/delta) on step 150000
-  2 1.0899 4.57602e-08
-  4 0.944911 0
-  5 0.999907 4.07138e-06
-  6 109.47 0.000325138
----------------- Step   150000 ----- CPU =    517.9295 (sec) ----------------
-TotEng   =     -3341.6702 KinEng   =       657.1387 Temp     =       303.3804 
-PotEng   =     -3998.8089 E_bond   =         0.7359 E_angle  =         1.7851 
-E_dihed  =         1.3124 E_impro  =         0.0000 E_vdwl   =       777.8366 
-E_coul   =     14870.1765 E_long   =    -19650.6554 Press    =       412.0281 
-Volume   =     10688.6866 
-SHAKE stats (type/ave/delta) on step 155000
-  2 1.09007 4.01621e-06
-  4 0.945063 0
-  5 1.00007 9.4019e-06
-  6 109.47 0.000988707
----------------- Step   155000 ----- CPU =    535.3409 (sec) ----------------
-TotEng   =     -3268.1824 KinEng   =       685.9467 Temp     =       316.6801 
-PotEng   =     -3954.1291 E_bond   =         0.1634 E_angle  =         4.2250 
-E_dihed  =         0.5435 E_impro  =         0.0000 E_vdwl   =       804.9119 
-E_coul   =     14885.2183 E_long   =    -19649.1912 Press    =      1106.1563 
-Volume   =     10881.4114 
-SHAKE stats (type/ave/delta) on step 160000
-  2 1.08999 2.40679e-07
-  4 0.944989 1.66533e-15
-  5 0.999989 3.64342e-06
-  6 109.47 0.000393227
----------------- Step   160000 ----- CPU =    552.3729 (sec) ----------------
-TotEng   =     -3344.2221 KinEng   =       649.9582 Temp     =       300.0654 
-PotEng   =     -3994.1803 E_bond   =         0.1200 E_angle  =         2.9921 
-E_dihed  =         0.7391 E_impro  =         0.0000 E_vdwl   =       732.8519 
-E_coul   =     14919.1011 E_long   =    -19649.9845 Press    =     -1094.8825 
-Volume   =     11217.2060 
-SHAKE stats (type/ave/delta) on step 165000
-  2 1.08996 3.09856e-07
-  4 0.944963 0
-  5 0.999962 4.81445e-06
-  6 109.47 0.000430668
----------------- Step   165000 ----- CPU =    569.7709 (sec) ----------------
-TotEng   =     -3372.7946 KinEng   =       634.9163 Temp     =       293.1210 
-PotEng   =     -4007.7109 E_bond   =         0.0183 E_angle  =         2.5214 
-E_dihed  =         0.2068 E_impro  =         0.0000 E_vdwl   =       795.1565 
-E_coul   =     14844.9702 E_long   =    -19650.5841 Press    =       772.6463 
-Volume   =     10815.0042 
-SHAKE stats (type/ave/delta) on step 170000
-  2 1.09014 8.41431e-06
-  4 0.945123 0
-  5 1.00013 1.75283e-05
-  6 109.47 0.00194594
----------------- Step   170000 ----- CPU =    587.2414 (sec) ----------------
-TotEng   =     -3293.0110 KinEng   =       674.3151 Temp     =       311.3102 
-PotEng   =     -3967.3261 E_bond   =         1.1090 E_angle  =         1.5340 
-E_dihed  =         0.0839 E_impro  =         0.0000 E_vdwl   =       755.1740 
-E_coul   =     14924.5198 E_long   =    -19649.7467 Press    =       -12.4336 
-Volume   =     11042.2954 
-SHAKE stats (type/ave/delta) on step 175000
-  2 1.09005 2.8015e-07
-  4 0.945044 0
-  5 1.00005 4.1323e-06
-  6 109.47 0.00037117
----------------- Step   175000 ----- CPU =    604.4812 (sec) ----------------
-TotEng   =     -3354.9597 KinEng   =       658.8993 Temp     =       304.1932 
-PotEng   =     -4013.8590 E_bond   =         0.0548 E_angle  =         4.1504 
-E_dihed  =         1.7996 E_impro  =         0.0000 E_vdwl   =       778.6539 
-E_coul   =     14850.5151 E_long   =    -19649.0328 Press    =        85.1879 
-Volume   =     10887.5972 
-SHAKE stats (type/ave/delta) on step 180000
-  2 1.0899 3.43169e-07
-  4 0.944911 0
-  5 0.999907 4.10871e-06
-  6 109.47 0.00039223
----------------- Step   180000 ----- CPU =    621.8033 (sec) ----------------
-TotEng   =     -3388.2749 KinEng   =       627.9050 Temp     =       289.8841 
-PotEng   =     -4016.1799 E_bond   =         0.1967 E_angle  =         4.0101 
-E_dihed  =         0.2173 E_impro  =         0.0000 E_vdwl   =       826.4748 
-E_coul   =     14803.9250 E_long   =    -19651.0038 Press    =       732.6438 
-Volume   =     11096.3903 
-SHAKE stats (type/ave/delta) on step 185000
-  2 1.08995 1.11857e-06
-  4 0.944959 0
-  5 0.999957 7.67936e-06
-  6 109.47 0.00074596
----------------- Step   185000 ----- CPU =    638.7620 (sec) ----------------
-TotEng   =     -3303.4276 KinEng   =       689.2313 Temp     =       318.1965 
-PotEng   =     -3992.6589 E_bond   =         0.0279 E_angle  =         4.4099 
-E_dihed  =         0.1738 E_impro  =         0.0000 E_vdwl   =       768.3534 
-E_coul   =     14883.1164 E_long   =    -19648.7403 Press    =       421.9794 
-Volume   =     10698.9744 
-SHAKE stats (type/ave/delta) on step 190000
-  2 1.08998 2.00377e-07
-  4 0.944979 0
-  5 0.999979 5.65583e-06
-  6 109.47 0.000413439
----------------- Step   190000 ----- CPU =    655.9059 (sec) ----------------
-TotEng   =     -3395.0549 KinEng   =       655.7597 Temp     =       302.7437 
-PotEng   =     -4050.8145 E_bond   =         0.3446 E_angle  =         0.9518 
-E_dihed  =         1.1669 E_impro  =         0.0000 E_vdwl   =       757.1329 
-E_coul   =     14840.5175 E_long   =    -19650.9282 Press    =      -394.6404 
-Volume   =     10945.8486 
-SHAKE stats (type/ave/delta) on step 195000
-  2 1.08988 1.81693e-07
-  4 0.944896 0
-  5 0.999891 4.43252e-06
-  6 109.47 0.000479856
----------------- Step   195000 ----- CPU =    673.2620 (sec) ----------------
-TotEng   =     -3293.3679 KinEng   =       648.5055 Temp     =       299.3947 
-PotEng   =     -3941.8734 E_bond   =         0.0128 E_angle  =         3.4588 
-E_dihed  =         0.2560 E_impro  =         0.0000 E_vdwl   =       757.1539 
-E_coul   =     14946.9551 E_long   =    -19649.7102 Press    =       229.8832 
-Volume   =     11079.8726 
-SHAKE stats (type/ave/delta) on step 200000
-  2 1.08993 1.66399e-06
-  4 0.944939 0
-  5 0.999936 1.72712e-05
-  6 109.47 0.00141545
----------------- Step   200000 ----- CPU =    690.6214 (sec) ----------------
-TotEng   =     -3307.7067 KinEng   =       675.3858 Temp     =       311.8045 
-PotEng   =     -3983.0924 E_bond   =         0.7590 E_angle  =         3.1780 
-E_dihed  =         1.1897 E_impro  =         0.0000 E_vdwl   =       736.7625 
-E_coul   =     14925.2654 E_long   =    -19650.2470 Press    =      -824.5920 
-Volume   =     11244.9094 
-SHAKE stats (type/ave/delta) on step 205000
-  2 1.0899 1.73113e-07
-  4 0.944912 0
-  5 0.999909 4.50848e-06
-  6 109.47 0.000407986
----------------- Step   205000 ----- CPU =    708.0516 (sec) ----------------
-TotEng   =     -3365.3500 KinEng   =       642.9188 Temp     =       296.8155 
-PotEng   =     -4008.2687 E_bond   =         0.3066 E_angle  =         3.2040 
-E_dihed  =         1.5316 E_impro  =         0.0000 E_vdwl   =       729.2433 
-E_coul   =     14907.7453 E_long   =    -19650.2995 Press    =     -1006.1199 
-Volume   =     11051.4361 
-SHAKE stats (type/ave/delta) on step 210000
-  2 1.09011 1.03048e-06
-  4 0.945095 0
-  5 1.0001 5.9152e-06
-  6 109.47 0.000527031
----------------- Step   210000 ----- CPU =    725.2896 (sec) ----------------
-TotEng   =     -3356.7102 KinEng   =       623.0210 Temp     =       287.6293 
-PotEng   =     -3979.7312 E_bond   =         1.1008 E_angle  =         3.0091 
-E_dihed  =         1.8701 E_impro  =         0.0000 E_vdwl   =       789.1019 
-E_coul   =     14872.4863 E_long   =    -19647.2994 Press    =        42.8426 
-Volume   =     11288.2512 
-SHAKE stats (type/ave/delta) on step 215000
-  2 1.08997 7.37669e-07
-  4 0.944973 0
-  5 0.999972 6.22719e-06
-  6 109.47 0.00057019
----------------- Step   215000 ----- CPU =    742.7114 (sec) ----------------
-TotEng   =     -3373.5417 KinEng   =       630.8001 Temp     =       291.2207 
-PotEng   =     -4004.3418 E_bond   =         1.2056 E_angle  =         2.8841 
-E_dihed  =         0.2994 E_impro  =         0.0000 E_vdwl   =       780.6936 
-E_coul   =     14859.8421 E_long   =    -19649.2666 Press    =        97.5072 
-Volume   =     10874.8490 
-SHAKE stats (type/ave/delta) on step 220000
-  2 1.09001 1.13377e-06
-  4 0.945005 0
-  5 1.00001 4.91932e-06
-  6 109.47 0.000467838
----------------- Step   220000 ----- CPU =    760.2092 (sec) ----------------
-TotEng   =     -3294.0388 KinEng   =       633.5485 Temp     =       292.4895 
-PotEng   =     -3927.5872 E_bond   =         0.8088 E_angle  =         3.2398 
-E_dihed  =         1.1405 E_impro  =         0.0000 E_vdwl   =       756.2711 
-E_coul   =     14961.1384 E_long   =    -19650.1858 Press    =       491.8207 
-Volume   =     10920.5141 
-SHAKE stats (type/ave/delta) on step 225000
-  2 1.09006 8.37672e-07
-  4 0.945049 0
-  5 1.00005 7.41365e-06
-  6 109.47 0.000525007
----------------- Step   225000 ----- CPU =    777.9930 (sec) ----------------
-TotEng   =     -3323.9482 KinEng   =       659.5207 Temp     =       304.4801 
-PotEng   =     -3983.4689 E_bond   =         1.0264 E_angle  =         3.1200 
-E_dihed  =         0.0867 E_impro  =         0.0000 E_vdwl   =       769.4208 
-E_coul   =     14891.8960 E_long   =    -19649.0188 Press    =       287.4650 
-Volume   =     10942.1884 
-SHAKE stats (type/ave/delta) on step 230000
-  2 1.08994 2.92846e-06
-  4 0.944949 0
-  5 0.999949 6.90733e-06
-  6 109.47 0.000672505
----------------- Step   230000 ----- CPU =    795.0958 (sec) ----------------
-TotEng   =     -3386.2074 KinEng   =       632.9638 Temp     =       292.2196 
-PotEng   =     -4019.1712 E_bond   =         0.5513 E_angle  =         3.2446 
-E_dihed  =         0.7565 E_impro  =         0.0000 E_vdwl   =       755.4762 
-E_coul   =     14869.4456 E_long   =    -19648.6455 Press    =      -401.1553 
-Volume   =     10881.5598 
-SHAKE stats (type/ave/delta) on step 235000
-  2 1.09005 8.74549e-07
-  4 0.945039 0
-  5 1.00004 4.94114e-06
-  6 109.47 0.000437547
----------------- Step   235000 ----- CPU =    812.4488 (sec) ----------------
-TotEng   =     -3325.2761 KinEng   =       660.6420 Temp     =       304.9978 
-PotEng   =     -3985.9182 E_bond   =         0.9090 E_angle  =         5.4092 
-E_dihed  =         0.2258 E_impro  =         0.0000 E_vdwl   =       796.4323 
-E_coul   =     14860.0439 E_long   =    -19648.9384 Press    =       528.8893 
-Volume   =     11130.2898 
-SHAKE stats (type/ave/delta) on step 240000
-  2 1.08995 9.41274e-07
-  4 0.944956 0
-  5 0.999954 4.07025e-06
-  6 109.47 0.000443571
----------------- Step   240000 ----- CPU =    829.7391 (sec) ----------------
-TotEng   =     -3389.8405 KinEng   =       604.2296 Temp     =       278.9539 
-PotEng   =     -3994.0701 E_bond   =         0.1129 E_angle  =         2.9940 
-E_dihed  =         0.5267 E_impro  =         0.0000 E_vdwl   =       758.6451 
-E_coul   =     14892.3272 E_long   =    -19648.6759 Press    =      -112.5666 
-Volume   =     10888.7557 
-SHAKE stats (type/ave/delta) on step 245000
-  2 1.08996 7.21929e-07
-  4 0.944965 0
-  5 0.999964 9.01051e-06
-  6 109.47 0.0010099
----------------- Step   245000 ----- CPU =    847.0148 (sec) ----------------
-TotEng   =     -3356.6324 KinEng   =       649.4467 Temp     =       299.8292 
-PotEng   =     -4006.0791 E_bond   =         0.3144 E_angle  =         3.5791 
-E_dihed  =         1.1641 E_impro  =         0.0000 E_vdwl   =       747.2695 
-E_coul   =     14891.0073 E_long   =    -19649.4134 Press    =      -568.8098 
-Volume   =     11074.3666 
-SHAKE stats (type/ave/delta) on step 250000
-  2 1.08997 9.29215e-07
-  4 0.944974 0
-  5 0.999973 4.8169e-06
-  6 109.47 0.000437315
----------------- Step   250000 ----- CPU =    863.9602 (sec) ----------------
-TotEng   =     -3371.0686 KinEng   =       655.6766 Temp     =       302.7054 
-PotEng   =     -4026.7451 E_bond   =         0.6724 E_angle  =         0.9161 
-E_dihed  =         0.2479 E_impro  =         0.0000 E_vdwl   =       808.3090 
-E_coul   =     14813.4853 E_long   =    -19650.3758 Press    =      1081.5254 
-Volume   =     10656.4564 
-Loop time of 863.96 on 6 procs for 250000 steps with 1090 atoms
-
-Pair  time (%) = 425.035 (49.1962)
-Bond  time (%) = 1.40139 (0.162205)
-Kspce time (%) = 139.118 (16.1024)
-Neigh time (%) = 68.1138 (7.8839)
-Comm  time (%) = 73.6823 (8.52844)
-Outpt time (%) = 0.00301099 (0.00034851)
-Other time (%) = 156.606 (18.1265)
-
-Nlocal:    181.667 ave 198 max 165 min
-Histogram: 1 1 0 1 0 0 1 0 1 1
-Nghost:    4980.33 ave 5018 max 4934 min
-Histogram: 1 0 0 1 0 0 3 0 0 1
-Neighs:    67120.2 ave 77161 max 60922 min
-Histogram: 2 0 1 0 1 1 0 0 0 1
-
-Total # of neighbors = 402721
-Ave neighs/atom = 369.469
-Ave special neighs/atom = 2.05872
-Neighbor list builds = 20601
-Dangerous builds = 3238
-reset_timestep 0
-
-
-variable lambda equal ramp(0.0,1.0)
-variable minusl equal 1.0-v_lambda
-variable q1 equal  0.145*v_lambda-0.180*(1.0-v_lambda)
-variable q2 equal -0.180*(1.0-v_lambda)
-variable q3 equal  0.060*(1.0-v_lambda)
-variable q4 equal  0.040*v_lambda+0.060*(1.0-v_lambda)
-variable q5 equal -0.683*v_lambda
-variable q6 equal  0.418*v_lambda
-
-fix fADAPT all adapt/fep 125000     pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusl     pair lj/cut/coul/long/soft lambda 3 4 v_minusl     pair lj/cut/coul/long/soft lambda 4 6 v_lambda     pair lj/cut/coul/long/soft lambda 5*6 7*8 v_lambda     atom charge 1 v_q1     atom charge 2 v_q2     atom charge 3 v_q3     atom charge 4 v_q4     atom charge 5 v_q5     atom charge 6 v_q6     after yes
-
-variable dlambda equal 0.05
-variable minusdl equal -0.05
-variable dq1 equal  0.145*v_dlambda+0.180*v_dlambda
-variable dq2 equal  0.180*v_dlambda
-variable dq3 equal -0.060*v_dlambda
-variable dq4 equal  0.040*v_dlambda-0.060*v_dlambda
-variable dq5 equal -0.683*v_dlambda
-variable dq6 equal  0.418*v_dlambda
-
-compute cFEP all fep ${temp}     pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusdl     pair lj/cut/coul/long/soft lambda 3 4 v_minusdl     pair lj/cut/coul/long/soft lambda 4 6 v_dlambda     pair lj/cut/coul/long/soft lambda 5*6 7*8 v_dlambda     atom charge 1 v_dq1     atom charge 2 v_dq2     atom charge 3 v_dq3     atom charge 4 v_dq4     atom charge 5 v_dq5     atom charge 6 v_dq6
-compute cFEP all fep 300     pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusdl     pair lj/cut/coul/long/soft lambda 3 4 v_minusdl     pair lj/cut/coul/long/soft lambda 4 6 v_dlambda     pair lj/cut/coul/long/soft lambda 5*6 7*8 v_dlambda     atom charge 1 v_dq1     atom charge 2 v_dq2     atom charge 3 v_dq3     atom charge 4 v_dq4     atom charge 5 v_dq5     atom charge 6 v_dq6
-
-fix fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fep01.lmp
-
-# compute cRDF all rdf 100 1 1
-# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector
-
-compute cMSD all msd
-fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
-fix fMSD all ave/time 1 1 25000 c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
-
-dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
-dump dCONF all custom 25000 dump.lammpstrj id mol type element x y z ix iy iz
-dump_modify dCONF element C C H H O H H O
-
-# restart ${nrestart} restart.*.lmp
-
-run ${nsteps}
-run 2500000
-PPPM initialization ...
-  G vector (1/distance) = 0.26831
-  grid = 12 12 12
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.0252954
-  estimated relative force accuracy = 7.61763e-05
-  using double precision FFTs
-  3d grid and FFT values/proc = 2717 288
-FEP settings ...
-  temperature = 300.000000
-  tail no
-  lj/cut/coul/long/soft lambda 2-3 7-8
-  lj/cut/coul/long/soft lambda 3-3 4-4
-  lj/cut/coul/long/soft lambda 4-4 6-6
-  lj/cut/coul/long/soft lambda 5-6 7-8
-  1-1 charge
-  2-2 charge
-  3-3 charge
-  4-4 charge
-  5-5 charge
-  6-6 charge
-SHAKE stats (type/ave/delta) on step 0
-  2 1.08997 9.29215e-07
-  4 0.944974 0
-  5 0.999973 4.8169e-06
-  6 109.47 0.000437315
-Memory usage per processor = 10.4991 Mbytes
----------------- Step        0 ----- CPU =      0.0000 (sec) ----------------
-TotEng   =     -3371.0135 KinEng   =       655.6766 Temp     =       302.7054 
-PotEng   =     -4026.6900 E_bond   =         0.6724 E_angle  =         0.9161 
-E_dihed  =         0.2479 E_impro  =         0.0000 E_vdwl   =       808.3090 
-E_coul   =     14675.3252 E_long   =    -19512.1606 Press    =      1080.5991 
-Volume   =     10656.4564 
-SHAKE stats (type/ave/delta) on step 5000
-  2 1.09 1.16691e-07
-  4 0.945002 0
-  5 1 4.05557e-06
-  6 109.47 0.000387944
----------------- Step     5000 ----- CPU =     15.4922 (sec) ----------------
-TotEng   =     -3397.2891 KinEng   =       620.6703 Temp     =       286.5441 
-PotEng   =     -4017.9594 E_bond   =         0.3173 E_angle  =         2.4182 
-E_dihed  =         0.5160 E_impro  =         0.0000 E_vdwl   =       785.9697 
-E_coul   =     14704.1222 E_long   =    -19511.3029 Press    =       273.1344 
-Volume   =     10905.7013 
-SHAKE stats (type/ave/delta) on step 10000
-  2 1.08994 1.64381e-06
-  4 0.94495 0
-  5 0.999949 1.06989e-05
-  6 109.47 0.000910004
----------------- Step    10000 ----- CPU =     30.7965 (sec) ----------------
-TotEng   =     -3353.2012 KinEng   =       647.0957 Temp     =       298.7438 
-PotEng   =     -4000.2969 E_bond   =         0.0882 E_angle  =         3.9950 
-E_dihed  =         0.2601 E_impro  =         0.0000 E_vdwl   =       711.6234 
-E_coul   =     14794.2911 E_long   =    -19510.5548 Press    =      -975.6212 
-Volume   =     10962.9108 
-SHAKE stats (type/ave/delta) on step 15000
-  2 1.09008 1.86073e-06
-  4 0.945068 0
-  5 1.00007 8.89863e-06
-  6 109.47 0.000816047
----------------- Step    15000 ----- CPU =     46.5743 (sec) ----------------
-TotEng   =     -3375.0022 KinEng   =       634.7394 Temp     =       293.0393 
-PotEng   =     -4009.7416 E_bond   =         0.1649 E_angle  =         3.9474 
-E_dihed  =         0.5600 E_impro  =         0.0000 E_vdwl   =       770.5225 
-E_coul   =     14727.6263 E_long   =    -19512.5628 Press    =      -190.2936 
-Volume   =     11012.7669 
-SHAKE stats (type/ave/delta) on step 20000
-  2 1.09004 3.16251e-06
-  4 0.945038 0
-  5 1.00004 1.08834e-05
-  6 109.47 0.000869397
----------------- Step    20000 ----- CPU =     62.2314 (sec) ----------------
-TotEng   =     -3305.3239 KinEng   =       637.3817 Temp     =       294.2592 
-PotEng   =     -3942.7057 E_bond   =         0.9438 E_angle  =         3.1662 
-E_dihed  =         1.2728 E_impro  =         0.0000 E_vdwl   =       746.2285 
-E_coul   =     14815.0488 E_long   =    -19509.3657 Press    =       -61.2623 
-Volume   =     10938.2476 
-SHAKE stats (type/ave/delta) on step 25000
-  2 1.08998 1.75947e-06
-  4 0.944984 0
-  5 0.999983 1.04349e-05
-  6 109.47 0.00100037
----------------- Step    25000 ----- CPU =     77.8304 (sec) ----------------
-TotEng   =     -3378.8569 KinEng   =       637.2787 Temp     =       294.2116 
-PotEng   =     -4016.1356 E_bond   =         1.2232 E_angle  =         2.3117 
-E_dihed  =         1.0807 E_impro  =         0.0000 E_vdwl   =       776.1811 
-E_coul   =     14713.5032 E_long   =    -19510.4355 Press    =      -445.7392 
-Volume   =     11251.0246 
-SHAKE stats (type/ave/delta) on step 30000
-  2 1.08997 1.00059e-06
-  4 0.944971 0
-  5 0.99997 6.25831e-06
-  6 109.47 0.000500862
----------------- Step    30000 ----- CPU =     95.0376 (sec) ----------------
-TotEng   =     -3328.5389 KinEng   =       635.0403 Temp     =       293.1783 
-PotEng   =     -3963.5792 E_bond   =         0.1137 E_angle  =         5.3151 
-E_dihed  =         0.7802 E_impro  =         0.0000 E_vdwl   =       770.6840 
-E_coul   =     14768.6674 E_long   =    -19509.1395 Press    =       -23.5172 
-Volume   =     11283.1327 
-SHAKE stats (type/ave/delta) on step 35000
-  2 1.09005 6.61995e-07
-  4 0.945039 0
-  5 1.00004 4.25046e-06
-  6 109.47 0.000356489
----------------- Step    35000 ----- CPU =    112.0709 (sec) ----------------
-TotEng   =     -3368.4411 KinEng   =       649.6135 Temp     =       299.9062 
-PotEng   =     -4018.0546 E_bond   =         1.1349 E_angle  =         3.6812 
-E_dihed  =         0.1828 E_impro  =         0.0000 E_vdwl   =       787.3432 
-E_coul   =     14701.5667 E_long   =    -19511.9634 Press    =       257.7123 
-Volume   =     10988.2184 
-SHAKE stats (type/ave/delta) on step 40000
-  2 1.09001 3.49842e-06
-  4 0.945004 0
-  5 1.00001 1.45157e-05
-  6 109.47 0.000787296
----------------- Step    40000 ----- CPU =    129.0809 (sec) ----------------
-TotEng   =     -3364.5836 KinEng   =       658.3412 Temp     =       303.9355 
-PotEng   =     -4022.9247 E_bond   =         0.5020 E_angle  =         3.7303 
-E_dihed  =         1.4728 E_impro  =         0.0000 E_vdwl   =       778.2012 
-E_coul   =     14705.7570 E_long   =    -19512.5882 Press    =       533.1673 
-Volume   =     10677.3422 
-SHAKE stats (type/ave/delta) on step 45000
-  2 1.09002 1.30825e-06
-  4 0.94502 0
-  5 1.00002 6.40943e-06
-  6 109.47 0.00058672
----------------- Step    45000 ----- CPU =    145.9834 (sec) ----------------
-TotEng   =     -3340.3859 KinEng   =       652.0009 Temp     =       301.0084 
-PotEng   =     -3992.3869 E_bond   =         1.2376 E_angle  =         2.8734 
-E_dihed  =         0.1264 E_impro  =         0.0000 E_vdwl   =       754.6586 
-E_coul   =     14761.1078 E_long   =    -19512.3907 Press    =       -73.9869 
-Volume   =     10785.6085 
-SHAKE stats (type/ave/delta) on step 50000
-  2 1.09001 8.84108e-07
-  4 0.945007 0
-  5 1.00001 6.02348e-06
-  6 109.47 0.000473291
----------------- Step    50000 ----- CPU =    163.1848 (sec) ----------------
-TotEng   =     -3328.9077 KinEng   =       655.4982 Temp     =       302.6230 
-PotEng   =     -3984.4059 E_bond   =         0.9214 E_angle  =         5.8033 
-E_dihed  =         0.1574 E_impro  =         0.0000 E_vdwl   =       819.8576 
-E_coul   =     14702.3622 E_long   =    -19513.5077 Press    =      1438.4696 
-Volume   =     10885.5741 
-SHAKE stats (type/ave/delta) on step 55000
-  2 1.08997 2.96419e-06
-  4 0.944975 0
-  5 0.999973 5.95482e-06
-  6 109.47 0.000621854
----------------- Step    55000 ----- CPU =    180.4265 (sec) ----------------
-TotEng   =     -3378.2283 KinEng   =       663.0962 Temp     =       306.1308 
-PotEng   =     -4041.3244 E_bond   =         0.4524 E_angle  =         0.8487 
-E_dihed  =         0.4312 E_impro  =         0.0000 E_vdwl   =       753.6032 
-E_coul   =     14715.6582 E_long   =    -19512.3180 Press    =      -530.5626 
-Volume   =     10851.4543 
-SHAKE stats (type/ave/delta) on step 60000
-  2 1.0899 8.72362e-07
-  4 0.944911 0
-  5 0.999907 3.77517e-06
-  6 109.47 0.000384255
----------------- Step    60000 ----- CPU =    197.6162 (sec) ----------------
-TotEng   =     -3383.4320 KinEng   =       652.8343 Temp     =       301.3932 
-PotEng   =     -4036.2664 E_bond   =         0.8477 E_angle  =         4.2891 
-E_dihed  =         0.2475 E_impro  =         0.0000 E_vdwl   =       796.4487 
-E_coul   =     14674.7215 E_long   =    -19512.8208 Press    =       249.3436 
-Volume   =     10968.1202 
-SHAKE stats (type/ave/delta) on step 65000
-  2 1.08989 3.59017e-06
-  4 0.944904 0
-  5 0.999896 9.65934e-06
-  6 109.47 0.000982048
----------------- Step    65000 ----- CPU =    215.0092 (sec) ----------------
-TotEng   =     -3371.3817 KinEng   =       638.9704 Temp     =       294.9927 
-PotEng   =     -4010.3521 E_bond   =         0.5107 E_angle  =         2.9775 
-E_dihed  =         0.4888 E_impro  =         0.0000 E_vdwl   =       783.6030 
-E_coul   =     14712.0976 E_long   =    -19510.0297 Press    =       176.2623 
-Volume   =     11031.5386 
-SHAKE stats (type/ave/delta) on step 70000
-  2 1.08993 6.01376e-07
-  4 0.944935 0
-  5 0.999932 3.83762e-06
-  6 109.47 0.000456032
----------------- Step    70000 ----- CPU =    232.2865 (sec) ----------------
-TotEng   =     -3431.4339 KinEng   =       639.5764 Temp     =       295.2724 
-PotEng   =     -4071.0103 E_bond   =         0.4670 E_angle  =         4.7290 
-E_dihed  =         0.2452 E_impro  =         0.0000 E_vdwl   =       776.1376 
-E_coul   =     14660.0248 E_long   =    -19512.6139 Press    =      -210.5534 
-Volume   =     10912.7477 
-SHAKE stats (type/ave/delta) on step 75000
-  2 1.08989 6.11709e-07
-  4 0.944901 0
-  5 0.999896 3.89425e-06
-  6 109.47 0.000438982
----------------- Step    75000 ----- CPU =    249.1906 (sec) ----------------
-TotEng   =     -3400.8257 KinEng   =       635.1926 Temp     =       293.2486 
-PotEng   =     -4036.0183 E_bond   =         0.6852 E_angle  =         4.4556 
-E_dihed  =         1.3601 E_impro  =         0.0000 E_vdwl   =       787.5797 
-E_coul   =     14682.8947 E_long   =    -19512.9936 Press    =        97.7090 
-Volume   =     11096.5196 
-SHAKE stats (type/ave/delta) on step 80000
-  2 1.09016 4.7194e-06
-  4 0.945139 0
-  5 1.00015 8.41451e-06
-  6 109.47 0.000796936
----------------- Step    80000 ----- CPU =    266.1977 (sec) ----------------
-TotEng   =     -3353.2894 KinEng   =       646.5855 Temp     =       298.5083 
-PotEng   =     -3999.8748 E_bond   =         1.9573 E_angle  =         4.2704 
-E_dihed  =         1.2505 E_impro  =         0.0000 E_vdwl   =       720.1205 
-E_coul   =     14783.4796 E_long   =    -19510.9531 Press    =      -932.9852 
-Volume   =     10962.8642 
-SHAKE stats (type/ave/delta) on step 85000
-  2 1.08993 6.70224e-07
-  4 0.944942 0
-  5 0.999939 5.56685e-06
-  6 109.47 0.00040591
----------------- Step    85000 ----- CPU =    282.8139 (sec) ----------------
-TotEng   =     -3382.4529 KinEng   =       630.1106 Temp     =       290.9024 
-PotEng   =     -4012.5635 E_bond   =         0.1977 E_angle  =         3.7242 
-E_dihed  =         0.3789 E_impro  =         0.0000 E_vdwl   =       724.5138 
-E_coul   =     14768.5916 E_long   =    -19509.9696 Press    =     -1443.1402 
-Volume   =     11185.6646 
-SHAKE stats (type/ave/delta) on step 90000
-  2 1.09006 2.06574e-06
-  4 0.945058 0
-  5 1.00006 6.66194e-06
-  6 109.47 0.000609314
----------------- Step    90000 ----- CPU =    299.3212 (sec) ----------------
-TotEng   =     -3404.7912 KinEng   =       652.9085 Temp     =       301.4274 
-PotEng   =     -4057.6997 E_bond   =         0.0976 E_angle  =         3.6948 
-E_dihed  =         0.3424 E_impro  =         0.0000 E_vdwl   =       797.6886 
-E_coul   =     14652.1613 E_long   =    -19511.6845 Press    =       336.1002 
-Volume   =     10932.8638 
-SHAKE stats (type/ave/delta) on step 95000
-  2 1.09001 4.63326e-07
-  4 0.945007 0
-  5 1.00001 4.53606e-06
-  6 109.47 0.000359815
----------------- Step    95000 ----- CPU =    316.0690 (sec) ----------------
-TotEng   =     -3369.7267 KinEng   =       628.6288 Temp     =       290.2182 
-PotEng   =     -3998.3554 E_bond   =         0.0167 E_angle  =         2.7403 
-E_dihed  =         0.0450 E_impro  =         0.0000 E_vdwl   =       788.2342 
-E_coul   =     14724.6480 E_long   =    -19514.0396 Press    =       241.0936 
-Volume   =     11052.1964 
-SHAKE stats (type/ave/delta) on step 100000
-  2 1.09013 2.57947e-06
-  4 0.945117 0
-  5 1.00012 6.34093e-06
-  6 109.47 0.000508259
----------------- Step   100000 ----- CPU =    332.8984 (sec) ----------------
-TotEng   =     -3373.5686 KinEng   =       640.2886 Temp     =       295.6012 
-PotEng   =     -4013.8572 E_bond   =         0.1762 E_angle  =         3.2351 
-E_dihed  =         1.9328 E_impro  =         0.0000 E_vdwl   =       738.1254 
-E_coul   =     14752.5030 E_long   =    -19509.8298 Press    =      -819.2435 
-Volume   =     11000.2126 
-SHAKE stats (type/ave/delta) on step 105000
-  2 1.08998 5.04982e-07
-  4 0.944985 0
-  5 0.999985 4.71999e-06
-  6 109.47 0.000385072
----------------- Step   105000 ----- CPU =    349.7049 (sec) ----------------
-TotEng   =     -3329.8698 KinEng   =       671.5793 Temp     =       310.0471 
-PotEng   =     -4001.4491 E_bond   =         0.2036 E_angle  =         1.7652 
-E_dihed  =         1.0761 E_impro  =         0.0000 E_vdwl   =       741.7362 
-E_coul   =     14764.4901 E_long   =    -19510.7202 Press    =      -367.4487 
-Volume   =     10914.2346 
-SHAKE stats (type/ave/delta) on step 110000
-  2 1.09022 7.64171e-06
-  4 0.945194 0
-  5 1.0002 1.50723e-05
-  6 109.47 0.00112379
----------------- Step   110000 ----- CPU =    366.6443 (sec) ----------------
-TotEng   =     -3343.6953 KinEng   =       684.5343 Temp     =       316.0281 
-PotEng   =     -4028.2295 E_bond   =         0.2815 E_angle  =         5.3275 
-E_dihed  =         0.2886 E_impro  =         0.0000 E_vdwl   =       754.6691 
-E_coul   =     14722.3530 E_long   =    -19511.1492 Press    =      -745.4725 
-Volume   =     10941.4517 
-SHAKE stats (type/ave/delta) on step 115000
-  2 1.09004 1.68656e-06
-  4 0.945035 0
-  5 1.00004 9.69742e-06
-  6 109.47 0.000552822
----------------- Step   115000 ----- CPU =    383.6664 (sec) ----------------
-TotEng   =     -3284.5221 KinEng   =       628.9685 Temp     =       290.3751 
-PotEng   =     -3913.4906 E_bond   =         0.8680 E_angle  =         8.0183 
-E_dihed  =         1.2967 E_impro  =         0.0000 E_vdwl   =       717.9661 
-E_coul   =     14871.1382 E_long   =    -19512.7779 Press    =      -871.5790 
-Volume   =     11262.8944 
-SHAKE stats (type/ave/delta) on step 120000
-  2 1.09002 2.51126e-07
-  4 0.945018 0
-  5 1.00002 3.97181e-06
-  6 109.47 0.000372215
----------------- Step   120000 ----- CPU =    400.7003 (sec) ----------------
-TotEng   =     -3420.0976 KinEng   =       629.6622 Temp     =       290.6954 
-PotEng   =     -4049.7598 E_bond   =         0.7673 E_angle  =         4.0931 
-E_dihed  =         1.3341 E_impro  =         0.0000 E_vdwl   =       793.2688 
-E_coul   =     14661.3432 E_long   =    -19510.5664 Press    =        54.1763 
-Volume   =     10898.1399 
-SHAKE stats (type/ave/delta) on step 125000
-  2 1.08992 1.9666e-06
-  4 0.944933 0
-  5 0.99993 1.14579e-05
-  6 109.47 0.00112649
----------------- Step   125000 ----- CPU =    417.5921 (sec) ----------------
-TotEng   =     -3344.8601 KinEng   =       664.9613 Temp     =       306.9918 
-PotEng   =     -4009.8214 E_bond   =         0.2687 E_angle  =         3.9016 
-E_dihed  =         0.3025 E_impro  =         0.0000 E_vdwl   =       821.2973 
-E_coul   =     14675.5203 E_long   =    -19511.1117 Press    =       851.1867 
-Volume   =     11032.9837 
-SHAKE stats (type/ave/delta) on step 130000
-  2 1.09 4.31605e-07
-  4 0.944999 0
-  5 1 4.10334e-06
-  6 109.47 0.000360378
----------------- Step   130000 ----- CPU =    433.2573 (sec) ----------------
-TotEng   =     -3317.0472 KinEng   =       666.8142 Temp     =       307.8473 
-PotEng   =     -3983.8613 E_bond   =         0.5737 E_angle  =         2.2814 
-E_dihed  =         1.4423 E_impro  =         0.0000 E_vdwl   =       785.5579 
-E_coul   =     14737.9620 E_long   =    -19511.6786 Press    =       275.7891 
-Volume   =     11050.2582 
-SHAKE stats (type/ave/delta) on step 135000
-  2 1.08993 1.0324e-07
-  4 0.944938 0
-  5 0.999936 4.00168e-06
-  6 109.47 0.000381482
----------------- Step   135000 ----- CPU =    448.8157 (sec) ----------------
-TotEng   =     -3356.9234 KinEng   =       639.7787 Temp     =       295.3658 
-PotEng   =     -3996.7021 E_bond   =         0.1589 E_angle  =         3.6455 
-E_dihed  =         1.5565 E_impro  =         0.0000 E_vdwl   =       768.0773 
-E_coul   =     14743.8738 E_long   =    -19514.0141 Press    =       334.2211 
-Volume   =     10812.5171 
-SHAKE stats (type/ave/delta) on step 140000
-  2 1.08996 3.54364e-06
-  4 0.944971 0
-  5 0.999968 8.45291e-06
-  6 109.47 0.000834713
----------------- Step   140000 ----- CPU =    464.5419 (sec) ----------------
-TotEng   =     -3417.3886 KinEng   =       625.0661 Temp     =       288.5735 
-PotEng   =     -4042.4547 E_bond   =         0.1323 E_angle  =         5.9527 
-E_dihed  =         0.1083 E_impro  =         0.0000 E_vdwl   =       833.3873 
-E_coul   =     14632.6978 E_long   =    -19514.7331 Press    =       638.0896 
-Volume   =     11001.0612 
-SHAKE stats (type/ave/delta) on step 145000
-  2 1.08987 2.52369e-06
-  4 0.944889 0
-  5 0.999883 7.64735e-06
-  6 109.47 0.000540758
----------------- Step   145000 ----- CPU =    479.4872 (sec) ----------------
-TotEng   =     -3401.1257 KinEng   =       647.8002 Temp     =       299.0691 
-PotEng   =     -4048.9260 E_bond   =         0.0038 E_angle  =         3.9682 
-E_dihed  =         0.0784 E_impro  =         0.0000 E_vdwl   =       839.2913 
-E_coul   =     14619.3126 E_long   =    -19511.5804 Press    =       942.3687 
-Volume   =     10959.3654 
-SHAKE stats (type/ave/delta) on step 150000
-  2 1.09006 5.05664e-06
-  4 0.945052 0
-  5 1.00006 1.293e-05
-  6 109.47 0.0010291
----------------- Step   150000 ----- CPU =    494.5589 (sec) ----------------
-TotEng   =     -3355.8660 KinEng   =       632.9666 Temp     =       292.2209 
-PotEng   =     -3988.8325 E_bond   =         1.1202 E_angle  =         5.4144 
-E_dihed  =         0.5518 E_impro  =         0.0000 E_vdwl   =       768.2961 
-E_coul   =     14746.7920 E_long   =    -19511.0070 Press    =      -213.0377 
-Volume   =     11016.1851 
-SHAKE stats (type/ave/delta) on step 155000
-  2 1.08998 7.34001e-07
-  4 0.944981 0
-  5 0.999981 4.89451e-06
-  6 109.47 0.000459302
----------------- Step   155000 ----- CPU =    511.6860 (sec) ----------------
-TotEng   =     -3381.8726 KinEng   =       616.5167 Temp     =       284.6265 
-PotEng   =     -3998.3894 E_bond   =         0.8030 E_angle  =         4.3553 
-E_dihed  =         0.0863 E_impro  =         0.0000 E_vdwl   =       767.7159 
-E_coul   =     14739.1812 E_long   =    -19510.5310 Press    =        87.2769 
-Volume   =     10919.4180 
-SHAKE stats (type/ave/delta) on step 160000
-  2 1.08994 3.32403e-06
-  4 0.944948 0
-  5 0.999945 1.50659e-05
-  6 109.47 0.00111724
----------------- Step   160000 ----- CPU =    528.2212 (sec) ----------------
-TotEng   =     -3296.9420 KinEng   =       696.4698 Temp     =       321.5383 
-PotEng   =     -3993.4118 E_bond   =         0.7596 E_angle  =         4.0995 
-E_dihed  =         1.7638 E_impro  =         0.0000 E_vdwl   =       727.1386 
-E_coul   =     14784.8983 E_long   =    -19512.0717 Press    =      -622.7612 
-Volume   =     10918.5435 
-SHAKE stats (type/ave/delta) on step 165000
-  2 1.09017 8.56109e-07
-  4 0.945145 0
-  5 1.00015 8.97022e-06
-  6 109.47 0.000828983
----------------- Step   165000 ----- CPU =    545.2619 (sec) ----------------
-TotEng   =     -3353.1062 KinEng   =       653.1302 Temp     =       301.5298 
-PotEng   =     -4006.2364 E_bond   =         0.9080 E_angle  =         4.2412 
-E_dihed  =         0.8002 E_impro  =         0.0000 E_vdwl   =       773.2348 
-E_coul   =     14726.0121 E_long   =    -19511.4327 Press    =      -221.5327 
-Volume   =     11089.0012 
-SHAKE stats (type/ave/delta) on step 170000
-  2 1.09012 7.76656e-08
-  4 0.9451 0
-  5 1.00011 3.52511e-06
-  6 109.47 0.00035189
----------------- Step   170000 ----- CPU =    562.4239 (sec) ----------------
-TotEng   =     -3437.9764 KinEng   =       618.9946 Temp     =       285.7704 
-PotEng   =     -4056.9710 E_bond   =         0.2887 E_angle  =         3.1143 
-E_dihed  =         1.4985 E_impro  =         0.0000 E_vdwl   =       717.4619 
-E_coul   =     14731.0049 E_long   =    -19510.3393 Press    =     -1613.7841 
-Volume   =     10949.8432 
-SHAKE stats (type/ave/delta) on step 175000
-  2 1.09 3.78958e-06
-  4 0.945002 0
-  5 1 7.0714e-06
-  6 109.47 0.000609983
----------------- Step   175000 ----- CPU =    579.2729 (sec) ----------------
-TotEng   =     -3358.8415 KinEng   =       664.5103 Temp     =       306.7836 
-PotEng   =     -4023.3518 E_bond   =         1.7314 E_angle  =         4.8238 
-E_dihed  =         2.6318 E_impro  =         0.0000 E_vdwl   =       775.2502 
-E_coul   =     14698.3433 E_long   =    -19506.1323 Press    =      -313.4391 
-Volume   =     11078.6247 
-SHAKE stats (type/ave/delta) on step 180000
-  2 1.08995 8.72771e-07
-  4 0.944957 0
-  5 0.999955 6.65685e-06
-  6 109.47 0.000439247
----------------- Step   180000 ----- CPU =    596.0401 (sec) ----------------
-TotEng   =     -3333.1916 KinEng   =       643.5697 Temp     =       297.1160 
-PotEng   =     -3976.7613 E_bond   =         1.9385 E_angle  =         3.0059 
-E_dihed  =         1.0222 E_impro  =         0.0000 E_vdwl   =       771.5606 
-E_coul   =     14758.8353 E_long   =    -19513.1237 Press    =        55.1479 
-Volume   =     11197.4867 
-SHAKE stats (type/ave/delta) on step 185000
-  2 1.08989 2.0052e-06
-  4 0.944909 0
-  5 0.999904 7.59828e-06
-  6 109.47 0.000628969
----------------- Step   185000 ----- CPU =    612.9252 (sec) ----------------
-TotEng   =     -3357.8358 KinEng   =       643.1984 Temp     =       296.9446 
-PotEng   =     -4001.0342 E_bond   =         0.0168 E_angle  =         3.6566 
-E_dihed  =         0.6860 E_impro  =         0.0000 E_vdwl   =       806.7641 
-E_coul   =     14698.3534 E_long   =    -19510.5111 Press    =       838.8344 
-Volume   =     10950.1690 
-SHAKE stats (type/ave/delta) on step 190000
-  2 1.08991 9.32209e-07
-  4 0.94492 0
-  5 0.999916 5.60512e-06
-  6 109.47 0.000508052
----------------- Step   190000 ----- CPU =    629.6683 (sec) ----------------
-TotEng   =     -3419.1495 KinEng   =       612.8269 Temp     =       282.9230 
-PotEng   =     -4031.9763 E_bond   =         0.3588 E_angle  =         3.6487 
-E_dihed  =         0.2641 E_impro  =         0.0000 E_vdwl   =       756.5502 
-E_coul   =     14718.7316 E_long   =    -19511.5298 Press    =      -890.2534 
-Volume   =     11103.7764 
-SHAKE stats (type/ave/delta) on step 195000
-  2 1.08991 3.07379e-07
-  4 0.944918 0
-  5 0.999914 4.13258e-06
-  6 109.47 0.000400219
----------------- Step   195000 ----- CPU =    646.4967 (sec) ----------------
-TotEng   =     -3335.5009 KinEng   =       675.3413 Temp     =       311.7840 
-PotEng   =     -4010.8422 E_bond   =         0.0666 E_angle  =         5.9266 
-E_dihed  =         2.0243 E_impro  =         0.0000 E_vdwl   =       815.0282 
-E_coul   =     14677.9432 E_long   =    -19511.8312 Press    =      1196.1663 
-Volume   =     10726.2703 
-SHAKE stats (type/ave/delta) on step 200000
-  2 1.08999 3.3115e-06
-  4 0.94499 0
-  5 0.999991 7.32347e-06
-  6 109.47 0.000647549
----------------- Step   200000 ----- CPU =    663.3624 (sec) ----------------
-TotEng   =     -3300.6847 KinEng   =       668.3190 Temp     =       308.5420 
-PotEng   =     -3969.0037 E_bond   =         0.4844 E_angle  =         5.5956 
-E_dihed  =         0.7765 E_impro  =         0.0000 E_vdwl   =       719.7492 
-E_coul   =     14815.9534 E_long   =    -19511.5628 Press    =      -596.0286 
-Volume   =     10919.5678 
-SHAKE stats (type/ave/delta) on step 205000
-  2 1.09 2.81024e-06
-  4 0.944997 0
-  5 1 1.07654e-05
-  6 109.47 0.00121095
----------------- Step   205000 ----- CPU =    680.3285 (sec) ----------------
-TotEng   =     -3312.0295 KinEng   =       643.5258 Temp     =       297.0957 
-PotEng   =     -3955.5553 E_bond   =         0.3085 E_angle  =         4.3343 
-E_dihed  =         0.4721 E_impro  =         0.0000 E_vdwl   =       745.2796 
-E_coul   =     14808.1889 E_long   =    -19514.1386 Press    =       -79.6444 
-Volume   =     10916.2105 
-SHAKE stats (type/ave/delta) on step 210000
-  2 1.09002 3.13349e-06
-  4 0.945019 0
-  5 1.00002 7.03549e-06
-  6 109.47 0.000638552
----------------- Step   210000 ----- CPU =    697.3880 (sec) ----------------
-TotEng   =     -3346.1631 KinEng   =       641.9804 Temp     =       296.3823 
-PotEng   =     -3988.1435 E_bond   =         0.6268 E_angle  =         3.9551 
-E_dihed  =         2.6175 E_impro  =         0.0000 E_vdwl   =       740.1601 
-E_coul   =     14775.0876 E_long   =    -19510.5907 Press    =      -309.3427 
-Volume   =     10937.2124 
-SHAKE stats (type/ave/delta) on step 215000
-  2 1.08992 3.02027e-07
-  4 0.944927 0
-  5 0.999924 4.92211e-06
-  6 109.47 0.000418437
----------------- Step   215000 ----- CPU =    714.5373 (sec) ----------------
-TotEng   =     -3378.9223 KinEng   =       618.6503 Temp     =       285.6115 
-PotEng   =     -3997.5725 E_bond   =         0.3729 E_angle  =         5.1600 
-E_dihed  =         0.1258 E_impro  =         0.0000 E_vdwl   =       800.6910 
-E_coul   =     14706.2526 E_long   =    -19510.1749 Press    =       693.5429 
-Volume   =     11021.7680 
-SHAKE stats (type/ave/delta) on step 220000
-  2 1.09003 4.36421e-07
-  4 0.945024 0
-  5 1.00003 5.19759e-06
-  6 109.47 0.000386422
----------------- Step   220000 ----- CPU =    731.8926 (sec) ----------------
-TotEng   =     -3289.7780 KinEng   =       686.1284 Temp     =       316.7640 
-PotEng   =     -3975.9064 E_bond   =         0.2292 E_angle  =         5.0022 
-E_dihed  =         1.4067 E_impro  =         0.0000 E_vdwl   =       730.9466 
-E_coul   =     14797.9823 E_long   =    -19511.4735 Press    =      -666.4237 
-Volume   =     11160.2184 
-SHAKE stats (type/ave/delta) on step 225000
-  2 1.08991 1.71101e-06
-  4 0.94492 0
-  5 0.999916 7.25987e-06
-  6 109.47 0.000558929
----------------- Step   225000 ----- CPU =    748.9705 (sec) ----------------
-TotEng   =     -3376.2788 KinEng   =       657.2388 Temp     =       303.4266 
-PotEng   =     -4033.5177 E_bond   =         0.1140 E_angle  =         3.0364 
-E_dihed  =         0.1067 E_impro  =         0.0000 E_vdwl   =       846.6649 
-E_coul   =     14628.7095 E_long   =    -19512.1491 Press    =       924.7643 
-Volume   =     11217.3270 
-SHAKE stats (type/ave/delta) on step 230000
-  2 1.08994 2.83312e-07
-  4 0.944948 0
-  5 0.999946 4.97586e-06
-  6 109.47 0.000424647
----------------- Step   230000 ----- CPU =    766.1984 (sec) ----------------
-TotEng   =     -3345.5506 KinEng   =       668.9781 Temp     =       308.8463 
-PotEng   =     -4014.5287 E_bond   =         0.1349 E_angle  =         2.3630 
-E_dihed  =         0.1876 E_impro  =         0.0000 E_vdwl   =       731.2273 
-E_coul   =     14762.3999 E_long   =    -19510.8414 Press    =      -853.7569 
-Volume   =     10996.8828 
-SHAKE stats (type/ave/delta) on step 235000
-  2 1.08994 8.5225e-07
-  4 0.944952 0
-  5 0.99995 8.39018e-06
-  6 109.47 0.00069453
----------------- Step   235000 ----- CPU =    783.3973 (sec) ----------------
-TotEng   =     -3318.5746 KinEng   =       673.0842 Temp     =       310.7419 
-PotEng   =     -3991.6589 E_bond   =         1.1039 E_angle  =         2.4564 
-E_dihed  =         0.2128 E_impro  =         0.0000 E_vdwl   =       721.9958 
-E_coul   =     14794.5584 E_long   =    -19511.9861 Press    =      -992.2632 
-Volume   =     11104.4920 
-SHAKE stats (type/ave/delta) on step 240000
-  2 1.08998 1.90485e-06
-  4 0.944986 0
-  5 0.999986 7.70553e-06
-  6 109.47 0.000763395
----------------- Step   240000 ----- CPU =    800.3143 (sec) ----------------
-TotEng   =     -3340.6692 KinEng   =       636.8987 Temp     =       294.0362 
-PotEng   =     -3977.5680 E_bond   =         0.5325 E_angle  =         2.7338 
-E_dihed  =         0.2707 E_impro  =         0.0000 E_vdwl   =       710.6384 
-E_coul   =     14821.9437 E_long   =    -19513.6871 Press    =     -1078.6760 
-Volume   =     10935.4366 
-SHAKE stats (type/ave/delta) on step 245000
-  2 1.09002 8.28487e-07
-  4 0.945018 0
-  5 1.00002 7.43569e-06
-  6 109.47 0.000672992
----------------- Step   245000 ----- CPU =    817.8267 (sec) ----------------
-TotEng   =     -3359.0188 KinEng   =       636.5906 Temp     =       293.8940 
-PotEng   =     -3995.6094 E_bond   =         0.3770 E_angle  =         2.4285 
-E_dihed  =         0.9541 E_impro  =         0.0000 E_vdwl   =       786.0912 
-E_coul   =     14723.0241 E_long   =    -19508.4843 Press    =       146.3068 
-Volume   =     11000.2401 
-SHAKE stats (type/ave/delta) on step 250000
-  2 1.09011 7.86841e-07
-  4 0.945097 0
-  5 1.0001 5.99079e-06
-  6 109.47 0.000599695
----------------- Step   250000 ----- CPU =    834.6626 (sec) ----------------
-TotEng   =     -3306.1216 KinEng   =       654.4601 Temp     =       302.1438 
-PotEng   =     -3960.5817 E_bond   =         0.0652 E_angle  =         2.7902 
-E_dihed  =         0.5687 E_impro  =         0.0000 E_vdwl   =       774.4579 
-E_coul   =     14771.5395 E_long   =    -19510.0031 Press    =       614.4735 
-Volume   =     11044.7025 
-SHAKE stats (type/ave/delta) on step 255000
-  2 1.09 1.98754e-06
-  4 0.945003 0
-  5 1 6.59113e-06
-  6 109.47 0.000661247
----------------- Step   255000 ----- CPU =    850.2363 (sec) ----------------
-TotEng   =     -3323.0012 KinEng   =       676.7354 Temp     =       312.4276 
-PotEng   =     -3999.7367 E_bond   =         0.2865 E_angle  =         3.0364 
-E_dihed  =         0.9528 E_impro  =         0.0000 E_vdwl   =       751.4255 
-E_coul   =     14755.4340 E_long   =    -19510.8719 Press    =      -428.1260 
-Volume   =     10900.7920 
-SHAKE stats (type/ave/delta) on step 260000
-  2 1.09001 1.85913e-06
-  4 0.945007 0
-  5 1.00001 6.45621e-06
-  6 109.47 0.000713545
----------------- Step   260000 ----- CPU =    866.0390 (sec) ----------------
-TotEng   =     -3351.2206 KinEng   =       640.0097 Temp     =       295.4724 
-PotEng   =     -3991.2302 E_bond   =         0.4156 E_angle  =         5.3551 
-E_dihed  =         0.3383 E_impro  =         0.0000 E_vdwl   =       812.2610 
-E_coul   =     14703.3165 E_long   =    -19512.9167 Press    =      1073.5822 
-Volume   =     10889.1580 
-SHAKE stats (type/ave/delta) on step 265000
-  2 1.09002 2.9274e-06
-  4 0.945018 0
-  5 1.00002 8.46104e-06
-  6 109.47 0.000685486
----------------- Step   265000 ----- CPU =    881.6759 (sec) ----------------
-TotEng   =     -3348.9054 KinEng   =       657.0725 Temp     =       303.3498 
-PotEng   =     -4005.9779 E_bond   =         1.0278 E_angle  =         4.0307 
-E_dihed  =         0.6831 E_impro  =         0.0000 E_vdwl   =       783.0839 
-E_coul   =     14714.4843 E_long   =    -19509.2877 Press    =       600.5071 
-Volume   =     10918.2729 
-SHAKE stats (type/ave/delta) on step 270000
-  2 1.08999 5.70551e-07
-  4 0.94499 0
-  5 0.999991 4.13334e-06
-  6 109.47 0.000370824
----------------- Step   270000 ----- CPU =    897.0224 (sec) ----------------
-TotEng   =     -3323.0789 KinEng   =       646.3566 Temp     =       298.4026 
-PotEng   =     -3969.4355 E_bond   =         0.2554 E_angle  =         5.8283 
-E_dihed  =         0.6522 E_impro  =         0.0000 E_vdwl   =       748.7898 
-E_coul   =     14786.0243 E_long   =    -19510.9854 Press    =      -195.9490 
-Volume   =     11046.7120 
-SHAKE stats (type/ave/delta) on step 275000
-  2 1.09007 5.2832e-07
-  4 0.945063 0
-  5 1.00007 4.83014e-06
-  6 109.47 0.000376957
----------------- Step   275000 ----- CPU =    912.7092 (sec) ----------------
-TotEng   =     -3312.0526 KinEng   =       658.1700 Temp     =       303.8565 
-PotEng   =     -3970.2226 E_bond   =         0.2551 E_angle  =         3.5246 
-E_dihed  =         0.8077 E_impro  =         0.0000 E_vdwl   =       785.6046 
-E_coul   =     14750.8115 E_long   =    -19511.2261 Press    =       671.2462 
-Volume   =     11078.5899 
-SHAKE stats (type/ave/delta) on step 280000
-  2 1.09006 3.10544e-06
-  4 0.945055 0
-  5 1.00006 1.08457e-05
-  6 109.47 0.000868875
----------------- Step   280000 ----- CPU =    929.4502 (sec) ----------------
-TotEng   =     -3398.2937 KinEng   =       609.1173 Temp     =       281.2104 
-PotEng   =     -4007.4110 E_bond   =         0.3429 E_angle  =         2.3868 
-E_dihed  =         0.2113 E_impro  =         0.0000 E_vdwl   =       820.6517 
-E_coul   =     14678.6638 E_long   =    -19509.6675 Press    =       930.0138 
-Volume   =     10974.0804 
-SHAKE stats (type/ave/delta) on step 285000
-  2 1.08987 2.6457e-06
-  4 0.944883 0
-  5 0.999878 8.03661e-06
-  6 109.47 0.000695007
----------------- Step   285000 ----- CPU =    946.3440 (sec) ----------------
-TotEng   =     -3384.3120 KinEng   =       651.3564 Temp     =       300.7109 
-PotEng   =     -4035.6684 E_bond   =         0.1865 E_angle  =         1.6615 
-E_dihed  =         0.5115 E_impro  =         0.0000 E_vdwl   =       736.9026 
-E_coul   =     14736.4632 E_long   =    -19511.3937 Press    =     -1034.5370 
-Volume   =     11022.3972 
-SHAKE stats (type/ave/delta) on step 290000
-  2 1.09015 1.14126e-06
-  4 0.945127 0
-  5 1.00014 6.82178e-06
-  6 109.47 0.000698171
----------------- Step   290000 ----- CPU =    962.8132 (sec) ----------------
-TotEng   =     -3332.2955 KinEng   =       620.4546 Temp     =       286.4445 
-PotEng   =     -3952.7500 E_bond   =         0.5937 E_angle  =         4.1426 
-E_dihed  =         1.7007 E_impro  =         0.0000 E_vdwl   =       696.1062 
-E_coul   =     14855.9956 E_long   =    -19511.2887 Press    =     -1236.5855 
-Volume   =     11062.2758 
-SHAKE stats (type/ave/delta) on step 295000
-  2 1.08997 3.67619e-06
-  4 0.944973 0
-  5 0.99997 1.04995e-05
-  6 109.47 0.000965328
----------------- Step   295000 ----- CPU =    979.6948 (sec) ----------------
-TotEng   =     -3256.7481 KinEng   =       661.4652 Temp     =       305.3778 
-PotEng   =     -3918.2132 E_bond   =         1.0636 E_angle  =         2.4867 
-E_dihed  =         1.1270 E_impro  =         0.0000 E_vdwl   =       730.3392 
-E_coul   =     14859.2909 E_long   =    -19512.5207 Press    =       -70.1528 
-Volume   =     11065.2333 
-SHAKE stats (type/ave/delta) on step 300000
-  2 1.08998 8.09089e-07
-  4 0.944979 0
-  5 0.99998 5.70657e-06
-  6 109.47 0.000685174
----------------- Step   300000 ----- CPU =    996.3067 (sec) ----------------
-TotEng   =     -3387.7020 KinEng   =       635.4179 Temp     =       293.3526 
-PotEng   =     -4023.1199 E_bond   =         0.2331 E_angle  =         4.2294 
-E_dihed  =         0.3515 E_impro  =         0.0000 E_vdwl   =       800.0369 
-E_coul   =     14682.5561 E_long   =    -19510.5269 Press    =       532.8735 
-Volume   =     10912.2964 
-SHAKE stats (type/ave/delta) on step 305000
-  2 1.08994 1.50039e-06
-  4 0.944944 0
-  5 0.999942 4.6946e-06
-  6 109.47 0.000437557
----------------- Step   305000 ----- CPU =   1013.0146 (sec) ----------------
-TotEng   =     -3325.7310 KinEng   =       637.2271 Temp     =       294.1878 
-PotEng   =     -3962.9582 E_bond   =         0.0255 E_angle  =         4.2143 
-E_dihed  =         1.0860 E_impro  =         0.0000 E_vdwl   =       768.5151 
-E_coul   =     14772.2463 E_long   =    -19509.0454 Press    =       274.0375 
-Volume   =     11012.2435 
-SHAKE stats (type/ave/delta) on step 310000
-  2 1.09 9.51727e-07
-  4 0.944998 0
-  5 1 6.53716e-06
-  6 109.47 0.000653634
----------------- Step   310000 ----- CPU =   1029.5112 (sec) ----------------
-TotEng   =     -3316.8573 KinEng   =       659.4991 Temp     =       304.4701 
-PotEng   =     -3976.3564 E_bond   =         0.7672 E_angle  =         2.9512 
-E_dihed  =         0.0267 E_impro  =         0.0000 E_vdwl   =       736.2826 
-E_coul   =     14796.3645 E_long   =    -19512.7487 Press    =      -242.1177 
-Volume   =     10785.0379 
-SHAKE stats (type/ave/delta) on step 315000
-  2 1.08996 3.65023e-06
-  4 0.944968 0
-  5 0.999967 1.06647e-05
-  6 109.47 0.000911396
----------------- Step   315000 ----- CPU =   1045.5465 (sec) ----------------
-TotEng   =     -3405.1390 KinEng   =       635.0359 Temp     =       293.1762 
-PotEng   =     -4040.1749 E_bond   =         0.1821 E_angle  =         3.0462 
-E_dihed  =         0.1545 E_impro  =         0.0000 E_vdwl   =       807.1509 
-E_coul   =     14660.8761 E_long   =    -19511.5847 Press    =       668.9048 
-Volume   =     10867.8484 
-SHAKE stats (type/ave/delta) on step 320000
-  2 1.09006 6.72442e-07
-  4 0.945055 0
-  5 1.00006 4.45972e-06
-  6 109.47 0.000437223
----------------- Step   320000 ----- CPU =   1061.7528 (sec) ----------------
-TotEng   =     -3397.1039 KinEng   =       623.8499 Temp     =       288.0120 
-PotEng   =     -4020.9538 E_bond   =         0.4950 E_angle  =         4.3228 
-E_dihed  =         0.2769 E_impro  =         0.0000 E_vdwl   =       750.7171 
-E_coul   =     14734.2640 E_long   =    -19511.0298 Press    =      -559.7701 
-Volume   =     10985.0244 
-SHAKE stats (type/ave/delta) on step 325000
-  2 1.08992 2.70292e-06
-  4 0.944934 0
-  5 0.999931 1.52959e-05
-  6 109.47 0.00125836
----------------- Step   325000 ----- CPU =   1078.6698 (sec) ----------------
-TotEng   =     -3308.5200 KinEng   =       655.0608 Temp     =       302.4211 
-PotEng   =     -3963.5808 E_bond   =         0.9290 E_angle  =         3.3162 
-E_dihed  =         0.7250 E_impro  =         0.0000 E_vdwl   =       793.1479 
-E_coul   =     14750.3455 E_long   =    -19512.0443 Press    =       682.1301 
-Volume   =     10992.3907 
-SHAKE stats (type/ave/delta) on step 330000
-  2 1.09003 5.08815e-06
-  4 0.945035 0
-  5 1.00003 9.80196e-06
-  6 109.47 0.000961528
----------------- Step   330000 ----- CPU =   1095.7075 (sec) ----------------
-TotEng   =     -3337.6762 KinEng   =       686.9246 Temp     =       317.1316 
-PotEng   =     -4024.6008 E_bond   =         0.7107 E_angle  =         4.4856 
-E_dihed  =         0.8150 E_impro  =         0.0000 E_vdwl   =       777.4744 
-E_coul   =     14703.6730 E_long   =    -19511.7594 Press    =        65.4497 
-Volume   =     10951.1988 
-SHAKE stats (type/ave/delta) on step 335000
-  2 1.09002 4.75927e-07
-  4 0.945022 0
-  5 1.00002 6.28748e-06
-  6 109.47 0.000406518
----------------- Step   335000 ----- CPU =   1113.2925 (sec) ----------------
-TotEng   =     -3349.0671 KinEng   =       658.4231 Temp     =       303.9734 
-PotEng   =     -4007.4902 E_bond   =         0.2111 E_angle  =         3.0474 
-E_dihed  =         0.8635 E_impro  =         0.0000 E_vdwl   =       762.6000 
-E_coul   =     14736.4077 E_long   =    -19510.6199 Press    =      -170.9823 
-Volume   =     11015.7734 
-SHAKE stats (type/ave/delta) on step 340000
-  2 1.09006 1.54529e-06
-  4 0.945053 0
-  5 1.00006 6.35565e-06
-  6 109.47 0.000585033
----------------- Step   340000 ----- CPU =   1130.4057 (sec) ----------------
-TotEng   =     -3320.9854 KinEng   =       664.7650 Temp     =       306.9012 
-PotEng   =     -3985.7504 E_bond   =         1.2952 E_angle  =         3.0863 
-E_dihed  =         0.6531 E_impro  =         0.0000 E_vdwl   =       751.6328 
-E_coul   =     14770.7251 E_long   =    -19513.1428 Press    =      -150.7061 
-Volume   =     10888.6457 
-SHAKE stats (type/ave/delta) on step 345000
-  2 1.08998 1.25595e-06
-  4 0.944978 0
-  5 0.999978 1.26829e-05
-  6 109.47 0.00101169
----------------- Step   345000 ----- CPU =   1147.3204 (sec) ----------------
-TotEng   =     -3369.0750 KinEng   =       645.8961 Temp     =       298.1900 
-PotEng   =     -4014.9712 E_bond   =         0.1772 E_angle  =         4.0017 
-E_dihed  =         0.0749 E_impro  =         0.0000 E_vdwl   =       807.9206 
-E_coul   =     14683.1185 E_long   =    -19510.2641 Press    =       898.8896 
-Volume   =     10796.4514 
-SHAKE stats (type/ave/delta) on step 350000
-  2 1.09002 1.25205e-06
-  4 0.945017 0
-  5 1.00002 7.44259e-06
-  6 109.47 0.00082914
----------------- Step   350000 ----- CPU =   1164.0879 (sec) ----------------
-TotEng   =     -3361.0942 KinEng   =       647.0996 Temp     =       298.7457 
-PotEng   =     -4008.1938 E_bond   =         0.1787 E_angle  =         2.3733 
-E_dihed  =         0.2034 E_impro  =         0.0000 E_vdwl   =       742.3224 
-E_coul   =     14760.2329 E_long   =    -19513.5045 Press    =      -567.6537 
-Volume   =     11028.2807 
-SHAKE stats (type/ave/delta) on step 355000
-  2 1.09 1.80629e-07
-  4 0.945 0
-  5 1 4.26634e-06
-  6 109.47 0.000376597
----------------- Step   355000 ----- CPU =   1181.1096 (sec) ----------------
-TotEng   =     -3326.4099 KinEng   =       627.3566 Temp     =       289.6309 
-PotEng   =     -3953.7666 E_bond   =         0.4424 E_angle  =         2.5909 
-E_dihed  =         0.2023 E_impro  =         0.0000 E_vdwl   =       717.9700 
-E_coul   =     14837.8167 E_long   =    -19512.7888 Press    =      -426.5091 
-Volume   =     10852.4519 
-SHAKE stats (type/ave/delta) on step 360000
-  2 1.08985 2.82138e-07
-  4 0.944872 0
-  5 0.999865 4.91514e-06
-  6 109.47 0.000366172
----------------- Step   360000 ----- CPU =   1197.6848 (sec) ----------------
-TotEng   =     -3285.9281 KinEng   =       676.0248 Temp     =       312.0995 
-PotEng   =     -3961.9529 E_bond   =         0.0323 E_angle  =         4.3240 
-E_dihed  =         0.3361 E_impro  =         0.0000 E_vdwl   =       734.3053 
-E_coul   =     14809.5291 E_long   =    -19510.4797 Press    =      -584.8555 
-Volume   =     11246.5807 
-SHAKE stats (type/ave/delta) on step 365000
-  2 1.08993 5.53595e-07
-  4 0.94494 0
-  5 0.999936 4.43332e-06
-  6 109.47 0.000426196
----------------- Step   365000 ----- CPU =   1214.7114 (sec) ----------------
-TotEng   =     -3322.3216 KinEng   =       634.5359 Temp     =       292.9454 
-PotEng   =     -3956.8575 E_bond   =         0.6183 E_angle  =         1.8394 
-E_dihed  =         0.0590 E_impro  =         0.0000 E_vdwl   =       766.0514 
-E_coul   =     14784.9985 E_long   =    -19510.4240 Press    =       213.2169 
-Volume   =     11129.3278 
-SHAKE stats (type/ave/delta) on step 370000
-  2 1.09001 1.86559e-08
-  4 0.945009 0
-  5 1.00001 3.63256e-06
-  6 109.47 0.000379764
----------------- Step   370000 ----- CPU =   1231.8970 (sec) ----------------
-TotEng   =     -3417.2311 KinEng   =       623.6989 Temp     =       287.9423 
-PotEng   =     -4040.9300 E_bond   =         0.9286 E_angle  =         3.5169 
-E_dihed  =         1.0799 E_impro  =         0.0000 E_vdwl   =       748.8815 
-E_coul   =     14716.3405 E_long   =    -19511.6775 Press    =     -1140.3436 
-Volume   =     11163.7208 
-SHAKE stats (type/ave/delta) on step 375000
-  2 1.09012 5.37509e-06
-  4 0.945099 0
-  5 1.00011 1.5414e-05
-  6 109.47 0.00142692
----------------- Step   375000 ----- CPU =   1249.0244 (sec) ----------------
-TotEng   =     -3411.8905 KinEng   =       631.8413 Temp     =       291.7014 
-PotEng   =     -4043.7318 E_bond   =         1.4021 E_angle  =         2.6515 
-E_dihed  =         0.6806 E_impro  =         0.0000 E_vdwl   =       765.9086 
-E_coul   =     14693.6104 E_long   =    -19507.9849 Press    =      -238.9573 
-Volume   =     10935.1682 
-SHAKE stats (type/ave/delta) on step 380000
-  2 1.09001 1.98723e-06
-  4 0.945012 0
-  5 1.00001 5.77043e-06
-  6 109.47 0.000567456
----------------- Step   380000 ----- CPU =   1265.0488 (sec) ----------------
-TotEng   =     -3364.0226 KinEng   =       631.3965 Temp     =       291.4960 
-PotEng   =     -3995.4190 E_bond   =         0.1004 E_angle  =         4.7678 
-E_dihed  =         0.1979 E_impro  =         0.0000 E_vdwl   =       757.8548 
-E_coul   =     14754.2878 E_long   =    -19512.6276 Press    =      -452.6607 
-Volume   =     11014.6187 
-SHAKE stats (type/ave/delta) on step 385000
-  2 1.09006 5.6377e-07
-  4 0.945053 0
-  5 1.00006 4.21102e-06
-  6 109.47 0.000455656
----------------- Step   385000 ----- CPU =   1281.0245 (sec) ----------------
-TotEng   =     -3426.5187 KinEng   =       628.0758 Temp     =       289.9629 
-PotEng   =     -4054.5944 E_bond   =         0.2897 E_angle  =         5.7805 
-E_dihed  =         0.9449 E_impro  =         0.0000 E_vdwl   =       805.7324 
-E_coul   =     14645.0303 E_long   =    -19512.3723 Press    =       479.5937 
-Volume   =     10816.3090 
-SHAKE stats (type/ave/delta) on step 390000
-  2 1.09018 1.62122e-06
-  4 0.945156 0
-  5 1.00017 8.02257e-06
-  6 109.47 0.00063293
----------------- Step   390000 ----- CPU =   1296.9506 (sec) ----------------
-TotEng   =     -3384.2044 KinEng   =       650.0462 Temp     =       300.1060 
-PotEng   =     -4034.2506 E_bond   =         0.7418 E_angle  =         2.2910 
-E_dihed  =         0.3735 E_impro  =         0.0000 E_vdwl   =       809.7158 
-E_coul   =     14663.7319 E_long   =    -19511.1046 Press    =       952.9703 
-Volume   =     10733.9477 
-SHAKE stats (type/ave/delta) on step 395000
-  2 1.08998 1.24892e-06
-  4 0.944987 0
-  5 0.999987 8.4808e-06
-  6 109.47 0.000924938
----------------- Step   395000 ----- CPU =   1312.9010 (sec) ----------------
-TotEng   =     -3346.6339 KinEng   =       651.5578 Temp     =       300.8038 
-PotEng   =     -3998.1916 E_bond   =         0.0875 E_angle  =         6.1687 
-E_dihed  =         0.2102 E_impro  =         0.0000 E_vdwl   =       747.7042 
-E_coul   =     14762.3674 E_long   =    -19514.7297 Press    =      -100.2313 
-Volume   =     10783.0021 
-SHAKE stats (type/ave/delta) on step 400000
-  2 1.08999 1.78232e-06
-  4 0.944986 0
-  5 0.99999 9.31467e-06
-  6 109.47 0.000717249
----------------- Step   400000 ----- CPU =   1329.5125 (sec) ----------------
-TotEng   =     -3355.9189 KinEng   =       622.1995 Temp     =       287.2501 
-PotEng   =     -3978.1184 E_bond   =         0.2493 E_angle  =         5.5637 
-E_dihed  =         0.1857 E_impro  =         0.0000 E_vdwl   =       808.1452 
-E_coul   =     14718.1421 E_long   =    -19510.4042 Press    =       814.3963 
-Volume   =     11007.4781 
-SHAKE stats (type/ave/delta) on step 405000
-  2 1.08995 7.86173e-07
-  4 0.944956 0
-  5 0.999953 6.1362e-06
-  6 109.47 0.000798528
----------------- Step   405000 ----- CPU =   1346.9029 (sec) ----------------
-TotEng   =     -3303.9439 KinEng   =       633.6242 Temp     =       292.5245 
-PotEng   =     -3937.5682 E_bond   =         0.1657 E_angle  =         6.2385 
-E_dihed  =         0.6648 E_impro  =         0.0000 E_vdwl   =       742.2244 
-E_coul   =     14821.1811 E_long   =    -19508.0427 Press    =       -36.9630 
-Volume   =     10921.8533 
-SHAKE stats (type/ave/delta) on step 410000
-  2 1.09 2.94514e-06
-  4 0.945003 0
-  5 1 1.1498e-05
-  6 109.47 0.000884869
----------------- Step   410000 ----- CPU =   1364.6592 (sec) ----------------
-TotEng   =     -3305.8197 KinEng   =       676.9038 Temp     =       312.5053 
-PotEng   =     -3982.7235 E_bond   =         1.2522 E_angle  =         1.8813 
-E_dihed  =         0.9128 E_impro  =         0.0000 E_vdwl   =       754.1091 
-E_coul   =     14773.8707 E_long   =    -19514.7496 Press    =      -432.6304 
-Volume   =     11100.0668 
-SHAKE stats (type/ave/delta) on step 415000
-  2 1.08999 2.70297e-07
-  4 0.944988 0
-  5 0.999989 5.57754e-06
-  6 109.47 0.000420682
----------------- Step   415000 ----- CPU =   1381.5084 (sec) ----------------
-TotEng   =     -3346.5421 KinEng   =       646.6656 Temp     =       298.5453 
-PotEng   =     -3993.2077 E_bond   =         1.2806 E_angle  =         4.1547 
-E_dihed  =         0.5660 E_impro  =         0.0000 E_vdwl   =       743.4027 
-E_coul   =     14769.2074 E_long   =    -19511.8191 Press    =      -318.9025 
-Volume   =     10974.4323 
-SHAKE stats (type/ave/delta) on step 420000
-  2 1.08988 3.02825e-06
-  4 0.944897 0
-  5 0.999892 1.09295e-05
-  6 109.47 0.000688064
----------------- Step   420000 ----- CPU =   1398.2366 (sec) ----------------
-TotEng   =     -3380.8079 KinEng   =       644.6699 Temp     =       297.6239 
-PotEng   =     -4025.4778 E_bond   =         1.0626 E_angle  =         1.6351 
-E_dihed  =         2.0892 E_impro  =         0.0000 E_vdwl   =       747.3464 
-E_coul   =     14733.6928 E_long   =    -19511.3038 Press    =      -689.0774 
-Volume   =     10848.4871 
-SHAKE stats (type/ave/delta) on step 425000
-  2 1.08992 9.23941e-07
-  4 0.944933 0
-  5 0.99993 3.60045e-06
-  6 109.47 0.000401773
----------------- Step   425000 ----- CPU =   1415.0939 (sec) ----------------
-TotEng   =     -3356.9339 KinEng   =       646.3137 Temp     =       298.3828 
-PotEng   =     -4003.2476 E_bond   =         0.6580 E_angle  =         4.0783 
-E_dihed  =         0.6506 E_impro  =         0.0000 E_vdwl   =       795.9981 
-E_coul   =     14707.9943 E_long   =    -19512.6269 Press    =       575.6167 
-Volume   =     10954.0083 
-SHAKE stats (type/ave/delta) on step 430000
-  2 1.08992 9.86634e-07
-  4 0.944929 0
-  5 0.999926 6.69255e-06
-  6 109.47 0.000753852
----------------- Step   430000 ----- CPU =   1432.1677 (sec) ----------------
-TotEng   =     -3349.2030 KinEng   =       642.4892 Temp     =       296.6172 
-PotEng   =     -3991.6922 E_bond   =         1.0538 E_angle  =         4.3189 
-E_dihed  =         0.5209 E_impro  =         0.0000 E_vdwl   =       787.5534 
-E_coul   =     14727.3691 E_long   =    -19512.5083 Press    =       295.1233 
-Volume   =     11087.1366 
-SHAKE stats (type/ave/delta) on step 435000
-  2 1.09005 9.22498e-07
-  4 0.945048 0
-  5 1.00005 3.98188e-06
-  6 109.47 0.000378671
----------------- Step   435000 ----- CPU =   1449.1121 (sec) ----------------
-TotEng   =     -3387.5863 KinEng   =       637.9814 Temp     =       294.5360 
-PotEng   =     -4025.5677 E_bond   =         0.2168 E_angle  =         8.1476 
-E_dihed  =         0.2343 E_impro  =         0.0000 E_vdwl   =       796.8648 
-E_coul   =     14679.7372 E_long   =    -19510.7684 Press    =       144.7863 
-Volume   =     11016.3614 
-SHAKE stats (type/ave/delta) on step 440000
-  2 1.09007 1.92035e-06
-  4 0.94506 0
-  5 1.00006 5.73912e-06
-  6 109.47 0.000541836
----------------- Step   440000 ----- CPU =   1466.1482 (sec) ----------------
-TotEng   =     -3325.8165 KinEng   =       618.7033 Temp     =       285.6360 
-PotEng   =     -3944.5198 E_bond   =         0.5013 E_angle  =         6.4253 
-E_dihed  =         0.2615 E_impro  =         0.0000 E_vdwl   =       688.3450 
-E_coul   =     14869.7079 E_long   =    -19509.7608 Press    =     -1197.6688 
-Volume   =     10974.6134 
-SHAKE stats (type/ave/delta) on step 445000
-  2 1.08999 6.86282e-07
-  4 0.944991 0
-  5 0.999991 4.84326e-06
-  6 109.47 0.000397279
----------------- Step   445000 ----- CPU =   1483.2151 (sec) ----------------
-TotEng   =     -3367.5206 KinEng   =       646.8274 Temp     =       298.6200 
-PotEng   =     -4014.3480 E_bond   =         0.0104 E_angle  =         3.9921 
-E_dihed  =         0.2874 E_impro  =         0.0000 E_vdwl   =       778.9642 
-E_coul   =     14716.2300 E_long   =    -19513.8321 Press    =      -113.8053 
-Volume   =     11032.1531 
-SHAKE stats (type/ave/delta) on step 450000
-  2 1.09007 5.84743e-07
-  4 0.945057 0
-  5 1.00006 5.12926e-06
-  6 109.47 0.00041451
----------------- Step   450000 ----- CPU =   1499.8680 (sec) ----------------
-TotEng   =     -3308.7047 KinEng   =       638.5332 Temp     =       294.7908 
-PotEng   =     -3947.2379 E_bond   =         0.8912 E_angle  =         5.3794 
-E_dihed  =         0.3813 E_impro  =         0.0000 E_vdwl   =       683.7733 
-E_coul   =     14870.0349 E_long   =    -19507.6980 Press    =     -1481.5343 
-Volume   =     11302.2190 
-SHAKE stats (type/ave/delta) on step 455000
-  2 1.09008 4.99408e-07
-  4 0.945072 0
-  5 1.00008 4.52796e-06
-  6 109.47 0.000388855
----------------- Step   455000 ----- CPU =   1516.4611 (sec) ----------------
-TotEng   =     -3414.7051 KinEng   =       609.0947 Temp     =       281.2000 
-PotEng   =     -4023.7998 E_bond   =         0.9681 E_angle  =         3.2717 
-E_dihed  =         0.3912 E_impro  =         0.0000 E_vdwl   =       809.3503 
-E_coul   =     14673.4449 E_long   =    -19511.2261 Press    =       746.3732 
-Volume   =     10730.8503 
-SHAKE stats (type/ave/delta) on step 460000
-  2 1.08992 2.80942e-06
-  4 0.944927 0
-  5 0.999923 5.28377e-06
-  6 109.47 0.000544064
----------------- Step   460000 ----- CPU =   1533.3254 (sec) ----------------
-TotEng   =     -3345.4609 KinEng   =       656.3927 Temp     =       303.0360 
-PotEng   =     -4001.8536 E_bond   =         0.8212 E_angle  =         3.8019 
-E_dihed  =         0.8941 E_impro  =         0.0000 E_vdwl   =       790.8988 
-E_coul   =     14713.9520 E_long   =    -19512.2216 Press    =       861.7174 
-Volume   =     10847.1326 
-SHAKE stats (type/ave/delta) on step 465000
-  2 1.08999 1.05813e-06
-  4 0.944993 0
-  5 0.999993 6.25213e-06
-  6 109.47 0.000608488
----------------- Step   465000 ----- CPU =   1550.0561 (sec) ----------------
-TotEng   =     -3328.2686 KinEng   =       640.1496 Temp     =       295.5371 
-PotEng   =     -3968.4182 E_bond   =         0.4782 E_angle  =         3.3460 
-E_dihed  =         0.2589 E_impro  =         0.0000 E_vdwl   =       707.7878 
-E_coul   =     14831.7890 E_long   =    -19512.0782 Press    =     -1018.2552 
-Volume   =     11050.3223 
-SHAKE stats (type/ave/delta) on step 470000
-  2 1.09003 1.48534e-07
-  4 0.945028 0
-  5 1.00003 4.23722e-06
-  6 109.47 0.00036118
----------------- Step   470000 ----- CPU =   1566.8551 (sec) ----------------
-TotEng   =     -3296.1367 KinEng   =       673.6011 Temp     =       310.9806 
-PotEng   =     -3969.7378 E_bond   =         1.0053 E_angle  =         2.8537 
-E_dihed  =         0.4296 E_impro  =         0.0000 E_vdwl   =       756.9904 
-E_coul   =     14781.7229 E_long   =    -19512.7396 Press    =      -161.8494 
-Volume   =     11108.6487 
-SHAKE stats (type/ave/delta) on step 475000
-  2 1.09012 1.55229e-06
-  4 0.945106 0
-  5 1.00011 6.98612e-06
-  6 109.47 0.000497148
----------------- Step   475000 ----- CPU =   1583.2218 (sec) ----------------
-TotEng   =     -3336.9927 KinEng   =       627.8224 Temp     =       289.8460 
-PotEng   =     -3964.8152 E_bond   =         1.6183 E_angle  =         2.3121 
-E_dihed  =         0.6167 E_impro  =         0.0000 E_vdwl   =       747.2181 
-E_coul   =     14798.1395 E_long   =    -19514.7198 Press    =      -136.2480 
-Volume   =     10983.3310 
-SHAKE stats (type/ave/delta) on step 480000
-  2 1.08991 5.88478e-06
-  4 0.944918 0
-  5 0.999914 8.38446e-06
-  6 109.47 0.00121694
----------------- Step   480000 ----- CPU =   1599.5517 (sec) ----------------
-TotEng   =     -3351.2976 KinEng   =       661.6899 Temp     =       305.4815 
-PotEng   =     -4012.9875 E_bond   =         0.3624 E_angle  =         1.8930 
-E_dihed  =         0.4770 E_impro  =         0.0000 E_vdwl   =       833.5632 
-E_coul   =     14664.3355 E_long   =    -19513.6185 Press    =      1616.1777 
-Volume   =     10704.6601 
-SHAKE stats (type/ave/delta) on step 485000
-  2 1.08987 7.05395e-06
-  4 0.944885 0
-  5 0.999879 6.28554e-06
-  6 109.47 0.000553934
----------------- Step   485000 ----- CPU =   1615.9816 (sec) ----------------
-TotEng   =     -3349.9888 KinEng   =       646.9462 Temp     =       298.6748 
-PotEng   =     -3996.9349 E_bond   =         0.1110 E_angle  =         2.9480 
-E_dihed  =         0.5660 E_impro  =         0.0000 E_vdwl   =       763.7989 
-E_coul   =     14750.2604 E_long   =    -19514.6192 Press    =       157.0911 
-Volume   =     10899.4396 
-SHAKE stats (type/ave/delta) on step 490000
-  2 1.09002 2.62939e-06
-  4 0.945019 0
-  5 1.00002 1.36769e-05
-  6 109.47 0.00110471
----------------- Step   490000 ----- CPU =   1632.4308 (sec) ----------------
-TotEng   =     -3399.9260 KinEng   =       634.8831 Temp     =       293.1057 
-PotEng   =     -4034.8091 E_bond   =         1.9484 E_angle  =         5.0128 
-E_dihed  =         1.3551 E_impro  =         0.0000 E_vdwl   =       834.4540 
-E_coul   =     14634.7553 E_long   =    -19512.3348 Press    =      1109.4295 
-Volume   =     10922.1603 
-SHAKE stats (type/ave/delta) on step 495000
-  2 1.09014 2.30345e-06
-  4 0.945119 0
-  5 1.00013 5.64334e-06
-  6 109.47 0.000577606
----------------- Step   495000 ----- CPU =   1648.9187 (sec) ----------------
-TotEng   =     -3350.0335 KinEng   =       623.8490 Temp     =       288.0116 
-PotEng   =     -3973.8825 E_bond   =         0.2721 E_angle  =         6.5728 
-E_dihed  =         0.8448 E_impro  =         0.0000 E_vdwl   =       750.0767 
-E_coul   =     14777.9160 E_long   =    -19509.5649 Press    =      -228.6498 
-Volume   =     11020.7252 
-SHAKE stats (type/ave/delta) on step 500000
-  2 1.09014 1.72575e-06
-  4 0.945126 0
-  5 1.00013 6.12432e-06
-  6 109.47 0.000534046
----------------- Step   500000 ----- CPU =   1665.5599 (sec) ----------------
-TotEng   =     -3379.8614 KinEng   =       642.4468 Temp     =       296.5976 
-PotEng   =     -4022.3082 E_bond   =         0.2926 E_angle  =         3.0088 
-E_dihed  =         0.8012 E_impro  =         0.0000 E_vdwl   =       792.5366 
-E_coul   =     14693.8792 E_long   =    -19512.8267 Press    =        76.2930 
-Volume   =     10971.7476 
-SHAKE stats (type/ave/delta) on step 505000
-  2 1.08995 1.44989e-06
-  4 0.94496 0
-  5 0.999958 5.10979e-06
-  6 109.47 0.000627294
----------------- Step   505000 ----- CPU =   1680.7533 (sec) ----------------
-TotEng   =     -3387.3807 KinEng   =       620.8979 Temp     =       286.6492 
-PotEng   =     -4008.2786 E_bond   =         0.3281 E_angle  =         3.6003 
-E_dihed  =         0.1356 E_impro  =         0.0000 E_vdwl   =       794.3050 
-E_coul   =     14704.1304 E_long   =    -19510.7779 Press    =       120.8377 
-Volume   =     11016.8761 
-SHAKE stats (type/ave/delta) on step 510000
-  2 1.09008 7.04274e-06
-  4 0.945065 0
-  5 1.00007 7.29948e-06
-  6 109.47 0.000620622
----------------- Step   510000 ----- CPU =   1696.0428 (sec) ----------------
-TotEng   =     -3465.7752 KinEng   =       650.5841 Temp     =       300.3543 
-PotEng   =     -4116.3593 E_bond   =         0.7850 E_angle  =         3.5966 
-E_dihed  =         0.3326 E_impro  =         0.0000 E_vdwl   =       816.6881 
-E_coul   =     14575.7190 E_long   =    -19513.4806 Press    =      -152.8554 
-Volume   =     11016.4046 
-SHAKE stats (type/ave/delta) on step 515000
-  2 1.08984 2.14495e-06
-  4 0.94486 0
-  5 0.999854 6.97235e-06
-  6 109.47 0.000655629
----------------- Step   515000 ----- CPU =   1711.8448 (sec) ----------------
-TotEng   =     -3390.1742 KinEng   =       631.0507 Temp     =       291.3364 
-PotEng   =     -4021.2248 E_bond   =         0.7114 E_angle  =         6.0247 
-E_dihed  =         0.2509 E_impro  =         0.0000 E_vdwl   =       790.3832 
-E_coul   =     14695.3747 E_long   =    -19513.9698 Press    =       401.8575 
-Volume   =     10775.1615 
-SHAKE stats (type/ave/delta) on step 520000
-  2 1.08996 7.65966e-07
-  4 0.944964 0
-  5 0.999962 3.87196e-06
-  6 109.47 0.000382465
----------------- Step   520000 ----- CPU =   1727.1745 (sec) ----------------
-TotEng   =     -3295.4511 KinEng   =       648.3426 Temp     =       299.3195 
-PotEng   =     -3943.7936 E_bond   =         0.5606 E_angle  =         4.3234 
-E_dihed  =         0.3534 E_impro  =         0.0000 E_vdwl   =       700.7675 
-E_coul   =     14861.4205 E_long   =    -19511.2189 Press    =      -974.9133 
-Volume   =     11153.4514 
-SHAKE stats (type/ave/delta) on step 525000
-  2 1.08996 8.8107e-06
-  4 0.944967 0
-  5 0.999968 1.10566e-05
-  6 109.47 0.00107087
----------------- Step   525000 ----- CPU =   1742.5617 (sec) ----------------
-TotEng   =     -3309.0919 KinEng   =       645.2583 Temp     =       297.8956 
-PotEng   =     -3954.3502 E_bond   =         0.2439 E_angle  =         7.1710 
-E_dihed  =         1.3014 E_impro  =         0.0000 E_vdwl   =       777.9490 
-E_coul   =     14767.4205 E_long   =    -19508.4360 Press    =       980.7227 
-Volume   =     10860.4086 
-SHAKE stats (type/ave/delta) on step 530000
-  2 1.09001 9.42784e-07
-  4 0.945012 0
-  5 1.00001 3.86236e-06
-  6 109.47 0.000364723
----------------- Step   530000 ----- CPU =   1759.4526 (sec) ----------------
-TotEng   =     -3352.2777 KinEng   =       648.3296 Temp     =       299.3135 
-PotEng   =     -4000.6072 E_bond   =         1.3671 E_angle  =         4.2170 
-E_dihed  =         1.5189 E_impro  =         0.0000 E_vdwl   =       781.2956 
-E_coul   =     14722.9995 E_long   =    -19512.0053 Press    =       345.4581 
-Volume   =     10859.6920 
-SHAKE stats (type/ave/delta) on step 535000
-  2 1.09002 2.82223e-07
-  4 0.945013 0
-  5 1.00001 3.97869e-06
-  6 109.47 0.000386516
----------------- Step   535000 ----- CPU =   1776.0258 (sec) ----------------
-TotEng   =     -3398.1619 KinEng   =       649.1152 Temp     =       299.6762 
-PotEng   =     -4047.2772 E_bond   =         0.7826 E_angle  =         3.6564 
-E_dihed  =         0.6755 E_impro  =         0.0000 E_vdwl   =       811.7550 
-E_coul   =     14648.7207 E_long   =    -19512.8674 Press    =       326.7612 
-Volume   =     11184.5862 
-SHAKE stats (type/ave/delta) on step 540000
-  2 1.08991 1.15242e-06
-  4 0.944922 0
-  5 0.999917 5.98759e-06
-  6 109.47 0.000499452
----------------- Step   540000 ----- CPU =   1792.7181 (sec) ----------------
-TotEng   =     -3360.6194 KinEng   =       630.9125 Temp     =       291.2726 
-PotEng   =     -3991.5320 E_bond   =         1.8303 E_angle  =         2.6492 
-E_dihed  =         0.4112 E_impro  =         0.0000 E_vdwl   =       805.5291 
-E_coul   =     14707.0897 E_long   =    -19509.0414 Press    =       748.8061 
-Volume   =     10944.3089 
-SHAKE stats (type/ave/delta) on step 545000
-  2 1.09006 1.86512e-06
-  4 0.945051 0
-  5 1.00006 4.85584e-06
-  6 109.47 0.00074338
----------------- Step   545000 ----- CPU =   1809.4550 (sec) ----------------
-TotEng   =     -3336.2359 KinEng   =       626.9543 Temp     =       289.4452 
-PotEng   =     -3963.1902 E_bond   =         0.6323 E_angle  =         2.9862 
-E_dihed  =         0.3125 E_impro  =         0.0000 E_vdwl   =       750.7621 
-E_coul   =     14794.5179 E_long   =    -19512.4012 Press    =       -47.5376 
-Volume   =     11013.2068 
-SHAKE stats (type/ave/delta) on step 550000
-  2 1.08994 2.18159e-06
-  4 0.944949 0
-  5 0.999947 6.26787e-06
-  6 109.47 0.000681568
----------------- Step   550000 ----- CPU =   1826.2853 (sec) ----------------
-TotEng   =     -3322.2810 KinEng   =       631.5810 Temp     =       291.5812 
-PotEng   =     -3953.8620 E_bond   =         0.0753 E_angle  =         4.9893 
-E_dihed  =         0.3731 E_impro  =         0.0000 E_vdwl   =       786.7230 
-E_coul   =     14763.7673 E_long   =    -19509.7899 Press    =        11.2220 
-Volume   =     11294.6714 
-SHAKE stats (type/ave/delta) on step 555000
-  2 1.09002 1.38027e-07
-  4 0.945015 1.66533e-15
-  5 1.00002 3.85442e-06
-  6 109.47 0.000347532
----------------- Step   555000 ----- CPU =   1842.8743 (sec) ----------------
-TotEng   =     -3298.2016 KinEng   =       679.4392 Temp     =       313.6758 
-PotEng   =     -3977.6408 E_bond   =         0.7280 E_angle  =         2.8456 
-E_dihed  =         0.6956 E_impro  =         0.0000 E_vdwl   =       723.8394 
-E_coul   =     14804.0404 E_long   =    -19509.7898 Press    =      -154.0221 
-Volume   =     10632.4726 
-SHAKE stats (type/ave/delta) on step 560000
-  2 1.09006 8.63682e-08
-  4 0.945054 0
-  5 1.00006 3.72221e-06
-  6 109.47 0.000382442
----------------- Step   560000 ----- CPU =   1859.6713 (sec) ----------------
-TotEng   =     -3388.8058 KinEng   =       596.8976 Temp     =       275.5690 
-PotEng   =     -3985.7035 E_bond   =         0.2378 E_angle  =         3.3068 
-E_dihed  =         0.6182 E_impro  =         0.0000 E_vdwl   =       703.6019 
-E_coul   =     14816.6649 E_long   =    -19510.1331 Press    =     -1120.3412 
-Volume   =     10905.1748 
-SHAKE stats (type/ave/delta) on step 565000
-  2 1.09007 9.01196e-07
-  4 0.945057 0
-  5 1.00006 5.6266e-06
-  6 109.47 0.000442345
----------------- Step   565000 ----- CPU =   1876.5708 (sec) ----------------
-TotEng   =     -3293.1093 KinEng   =       655.1954 Temp     =       302.4832 
-PotEng   =     -3948.3048 E_bond   =         0.3335 E_angle  =         5.0447 
-E_dihed  =         0.5775 E_impro  =         0.0000 E_vdwl   =       712.5188 
-E_coul   =     14845.5543 E_long   =    -19512.3335 Press    =     -1184.1331 
-Volume   =     11301.1493 
-SHAKE stats (type/ave/delta) on step 570000
-  2 1.09 1.60328e-06
-  4 0.944999 0
-  5 0.999999 8.6465e-06
-  6 109.47 0.000854162
----------------- Step   570000 ----- CPU =   1893.3041 (sec) ----------------
-TotEng   =     -3289.4864 KinEng   =       682.0314 Temp     =       314.8726 
-PotEng   =     -3971.5177 E_bond   =         0.5907 E_angle  =         2.9297 
-E_dihed  =         0.4350 E_impro  =         0.0000 E_vdwl   =       755.1681 
-E_coul   =     14781.2548 E_long   =    -19511.8962 Press    =        51.3913 
-Volume   =     11040.4377 
-SHAKE stats (type/ave/delta) on step 575000
-  2 1.09009 1.67772e-06
-  4 0.945082 0
-  5 1.00009 4.23413e-06
-  6 109.47 0.000507334
----------------- Step   575000 ----- CPU =   1910.2941 (sec) ----------------
-TotEng   =     -3390.8658 KinEng   =       642.8947 Temp     =       296.8044 
-PotEng   =     -4033.7605 E_bond   =         1.2138 E_angle  =         5.8848 
-E_dihed  =         1.2302 E_impro  =         0.0000 E_vdwl   =       799.0931 
-E_coul   =     14669.1485 E_long   =    -19510.3309 Press    =       757.0579 
-Volume   =     10739.2278 
-SHAKE stats (type/ave/delta) on step 580000
-  2 1.09 1.15274e-06
-  4 0.945002 0
-  5 1 4.91842e-06
-  6 109.47 0.000440754
----------------- Step   580000 ----- CPU =   1927.4132 (sec) ----------------
-TotEng   =     -3405.1464 KinEng   =       636.1459 Temp     =       293.6887 
-PotEng   =     -4041.2923 E_bond   =         0.5369 E_angle  =         4.9860 
-E_dihed  =         0.6461 E_impro  =         0.0000 E_vdwl   =       730.4405 
-E_coul   =     14731.0256 E_long   =    -19508.9275 Press    =     -1425.2107 
-Volume   =     11149.4207 
-SHAKE stats (type/ave/delta) on step 585000
-  2 1.09002 5.89092e-07
-  4 0.945018 0
-  5 1.00002 4.02459e-06
-  6 109.47 0.000404058
----------------- Step   585000 ----- CPU =   1944.1119 (sec) ----------------
-TotEng   =     -3389.3734 KinEng   =       606.3754 Temp     =       279.9446 
-PotEng   =     -3995.7488 E_bond   =         0.2748 E_angle  =         3.0965 
-E_dihed  =         1.5121 E_impro  =         0.0000 E_vdwl   =       786.6295 
-E_coul   =     14724.9535 E_long   =    -19512.2153 Press    =       206.7507 
-Volume   =     11127.8278 
-SHAKE stats (type/ave/delta) on step 590000
-  2 1.09012 1.16495e-06
-  4 0.945106 0
-  5 1.00011 7.42468e-06
-  6 109.47 0.00059536
----------------- Step   590000 ----- CPU =   1960.5548 (sec) ----------------
-TotEng   =     -3308.5757 KinEng   =       648.1827 Temp     =       299.2457 
-PotEng   =     -3956.7585 E_bond   =         1.1371 E_angle  =         5.2972 
-E_dihed  =         0.5491 E_impro  =         0.0000 E_vdwl   =       757.8299 
-E_coul   =     14790.4269 E_long   =    -19511.9987 Press    =        72.5632 
-Volume   =     10906.5269 
-SHAKE stats (type/ave/delta) on step 595000
-  2 1.08999 1.34276e-06
-  4 0.944994 0
-  5 0.999992 6.84692e-06
-  6 109.47 0.00070671
----------------- Step   595000 ----- CPU =   1976.7317 (sec) ----------------
-TotEng   =     -3318.2997 KinEng   =       642.6943 Temp     =       296.7119 
-PotEng   =     -3960.9940 E_bond   =         0.7637 E_angle  =         4.6222 
-E_dihed  =         0.7457 E_impro  =         0.0000 E_vdwl   =       756.2850 
-E_coul   =     14790.3605 E_long   =    -19513.7711 Press    =      -229.2713 
-Volume   =     11022.9089 
-SHAKE stats (type/ave/delta) on step 600000
-  2 1.09001 5.4051e-07
-  4 0.945013 0
-  5 1.00001 4.84105e-06
-  6 109.47 0.000457057
----------------- Step   600000 ----- CPU =   1993.5461 (sec) ----------------
-TotEng   =     -3381.8875 KinEng   =       640.2967 Temp     =       295.6050 
-PotEng   =     -4022.1842 E_bond   =         0.4901 E_angle  =         4.8234 
-E_dihed  =         2.4721 E_impro  =         0.0000 E_vdwl   =       747.0620 
-E_coul   =     14733.1857 E_long   =    -19510.2175 Press    =      -804.8711 
-Volume   =     10994.4991 
-SHAKE stats (type/ave/delta) on step 605000
-  2 1.08986 3.38982e-06
-  4 0.944874 0
-  5 0.999869 1.33411e-05
-  6 109.47 0.00131959
----------------- Step   605000 ----- CPU =   2010.3074 (sec) ----------------
-TotEng   =     -3372.7448 KinEng   =       645.1659 Temp     =       297.8529 
-PotEng   =     -4017.9107 E_bond   =         0.1815 E_angle  =         4.7835 
-E_dihed  =         0.1086 E_impro  =         0.0000 E_vdwl   =       720.0435 
-E_coul   =     14769.3520 E_long   =    -19512.3797 Press    =     -1125.4227 
-Volume   =     10975.7907 
-SHAKE stats (type/ave/delta) on step 610000
-  2 1.08991 4.3544e-07
-  4 0.944922 0
-  5 0.999919 3.80426e-06
-  6 109.47 0.000365861
----------------- Step   610000 ----- CPU =   2026.5838 (sec) ----------------
-TotEng   =     -3390.2963 KinEng   =       657.4091 Temp     =       303.5052 
-PotEng   =     -4047.7055 E_bond   =         1.0040 E_angle  =         4.9449 
-E_dihed  =         0.3407 E_impro  =         0.0000 E_vdwl   =       770.6283 
-E_coul   =     14687.4417 E_long   =    -19512.0650 Press    =      -802.9389 
-Volume   =     11062.5388 
-SHAKE stats (type/ave/delta) on step 615000
-  2 1.09006 1.00385e-06
-  4 0.945055 0
-  5 1.00006 5.11953e-06
-  6 109.47 0.000533167
----------------- Step   615000 ----- CPU =   2043.2249 (sec) ----------------
-TotEng   =     -3331.3736 KinEng   =       661.1101 Temp     =       305.2139 
-PotEng   =     -3992.4837 E_bond   =         0.1516 E_angle  =         7.6810 
-E_dihed  =         0.7704 E_impro  =         0.0000 E_vdwl   =       723.8838 
-E_coul   =     14789.1305 E_long   =    -19514.1010 Press    =     -1013.0399 
-Volume   =     10998.0283 
-SHAKE stats (type/ave/delta) on step 620000
-  2 1.09004 8.02663e-07
-  4 0.945033 0
-  5 1.00004 4.96564e-06
-  6 109.47 0.00046422
----------------- Step   620000 ----- CPU =   2059.3897 (sec) ----------------
-TotEng   =     -3359.2318 KinEng   =       630.9976 Temp     =       291.3119 
-PotEng   =     -3990.2294 E_bond   =         0.7151 E_angle  =         3.0356 
-E_dihed  =         0.2656 E_impro  =         0.0000 E_vdwl   =       769.1653 
-E_coul   =     14748.8092 E_long   =    -19512.2202 Press    =       215.9206 
-Volume   =     10866.0196 
-SHAKE stats (type/ave/delta) on step 625000
-  2 1.09002 4.94435e-07
-  4 0.945021 0
-  5 1.00002 4.63035e-06
-  6 109.47 0.000465526
----------------- Step   625000 ----- CPU =   2075.3916 (sec) ----------------
-TotEng   =     -3317.4193 KinEng   =       670.7380 Temp     =       309.6588 
-PotEng   =     -3988.1573 E_bond   =         0.8711 E_angle  =         4.0669 
-E_dihed  =         0.7475 E_impro  =         0.0000 E_vdwl   =       752.9287 
-E_coul   =     14763.7218 E_long   =    -19510.4934 Press    =       173.8376 
-Volume   =     10898.3183 
-SHAKE stats (type/ave/delta) on step 630000
-  2 1.08998 5.88532e-07
-  4 0.944979 0
-  5 0.999979 4.42574e-06
-  6 109.47 0.000375057
----------------- Step   630000 ----- CPU =   2090.6342 (sec) ----------------
-TotEng   =     -3331.8623 KinEng   =       632.2787 Temp     =       291.9033 
-PotEng   =     -3964.1411 E_bond   =         0.5095 E_angle  =         3.2354 
-E_dihed  =         0.9793 E_impro  =         0.0000 E_vdwl   =       722.7219 
-E_coul   =     14817.6266 E_long   =    -19509.2137 Press    =      -743.3779 
-Volume   =     11034.5514 
-SHAKE stats (type/ave/delta) on step 635000
-  2 1.09007 1.50891e-06
-  4 0.945062 0
-  5 1.00007 7.35374e-06
-  6 109.47 0.000639975
----------------- Step   635000 ----- CPU =   2105.8794 (sec) ----------------
-TotEng   =     -3316.0062 KinEng   =       658.6350 Temp     =       304.0712 
-PotEng   =     -3974.6412 E_bond   =         0.0639 E_angle  =         4.4499 
-E_dihed  =         0.0711 E_impro  =         0.0000 E_vdwl   =       737.3087 
-E_coul   =     14793.1050 E_long   =    -19509.6399 Press    =      -287.1022 
-Volume   =     10873.4225 
-SHAKE stats (type/ave/delta) on step 640000
-  2 1.09014 1.05858e-06
-  4 0.945122 0
-  5 1.00013 4.55709e-06
-  6 109.47 0.000403816
----------------- Step   640000 ----- CPU =   2120.9685 (sec) ----------------
-TotEng   =     -3279.7177 KinEng   =       657.0528 Temp     =       303.3407 
-PotEng   =     -3936.7705 E_bond   =         0.2133 E_angle  =         4.3351 
-E_dihed  =         1.0277 E_impro  =         0.0000 E_vdwl   =       719.5524 
-E_coul   =     14850.4088 E_long   =    -19512.3079 Press    =      -640.5654 
-Volume   =     11023.2367 
-SHAKE stats (type/ave/delta) on step 645000
-  2 1.08993 1.26886e-06
-  4 0.94494 0
-  5 0.99994 7.19256e-06
-  6 109.47 0.000609348
----------------- Step   645000 ----- CPU =   2136.6084 (sec) ----------------
-TotEng   =     -3302.7110 KinEng   =       682.8570 Temp     =       315.2537 
-PotEng   =     -3985.5679 E_bond   =         0.0372 E_angle  =         3.7804 
-E_dihed  =         0.1804 E_impro  =         0.0000 E_vdwl   =       735.7855 
-E_coul   =     14783.2915 E_long   =    -19508.6430 Press    =      -395.2596 
-Volume   =     10917.7972 
-SHAKE stats (type/ave/delta) on step 650000
-  2 1.08993 4.47463e-06
-  4 0.944939 0
-  5 0.999935 8.46541e-06
-  6 109.47 0.00126777
----------------- Step   650000 ----- CPU =   2151.8576 (sec) ----------------
-TotEng   =     -3391.2406 KinEng   =       655.9161 Temp     =       302.8159 
-PotEng   =     -4047.1567 E_bond   =         0.7349 E_angle  =         3.5503 
-E_dihed  =         1.4355 E_impro  =         0.0000 E_vdwl   =       820.4389 
-E_coul   =     14639.0967 E_long   =    -19512.4130 Press    =       936.1543 
-Volume   =     10833.9707 
-SHAKE stats (type/ave/delta) on step 655000
-  2 1.08983 1.31745e-06
-  4 0.944851 0
-  5 0.999843 5.00301e-06
-  6 109.47 0.000401618
----------------- Step   655000 ----- CPU =   2168.3456 (sec) ----------------
-TotEng   =     -3296.9343 KinEng   =       692.4131 Temp     =       319.6655 
-PotEng   =     -3989.3474 E_bond   =         0.6215 E_angle  =         7.0148 
-E_dihed  =         0.9912 E_impro  =         0.0000 E_vdwl   =       734.5424 
-E_coul   =     14779.8423 E_long   =    -19512.3596 Press    =      -503.4820 
-Volume   =     10834.4589 
-SHAKE stats (type/ave/delta) on step 660000
-  2 1.09 1.57144e-06
-  4 0.945002 0
-  5 1 1.01156e-05
-  6 109.47 0.000608034
----------------- Step   660000 ----- CPU =   2185.0189 (sec) ----------------
-TotEng   =     -3368.0153 KinEng   =       654.8490 Temp     =       302.3233 
-PotEng   =     -4022.8643 E_bond   =         0.0440 E_angle  =         5.3146 
-E_dihed  =         0.2416 E_impro  =         0.0000 E_vdwl   =       833.8730 
-E_coul   =     14648.3455 E_long   =    -19510.6829 Press    =       607.4825 
-Volume   =     11229.7422 
-SHAKE stats (type/ave/delta) on step 665000
-  2 1.08993 7.57358e-07
-  4 0.944943 0
-  5 0.999941 3.76452e-06
-  6 109.47 0.000372715
----------------- Step   665000 ----- CPU =   2202.0030 (sec) ----------------
-TotEng   =     -3373.5224 KinEng   =       642.4949 Temp     =       296.6198 
-PotEng   =     -4016.0173 E_bond   =         0.1890 E_angle  =         4.0993 
-E_dihed  =         0.9266 E_impro  =         0.0000 E_vdwl   =       772.2226 
-E_coul   =     14718.1981 E_long   =    -19511.6529 Press    =      -337.9830 
-Volume   =     11097.7491 
-SHAKE stats (type/ave/delta) on step 670000
-  2 1.0899 2.64071e-06
-  4 0.944914 0
-  5 0.999909 6.2131e-06
-  6 109.47 0.000627937
----------------- Step   670000 ----- CPU =   2219.0427 (sec) ----------------
-TotEng   =     -3319.0970 KinEng   =       635.7548 Temp     =       293.5081 
-PotEng   =     -3954.8518 E_bond   =         0.1762 E_angle  =         5.1062 
-E_dihed  =         0.1371 E_impro  =         0.0000 E_vdwl   =       739.7343 
-E_coul   =     14813.8992 E_long   =    -19513.9048 Press    =      -430.7662 
-Volume   =     11007.3521 
-SHAKE stats (type/ave/delta) on step 675000
-  2 1.09003 2.31699e-07
-  4 0.945023 0
-  5 1.00003 3.9079e-06
-  6 109.47 0.000361694
----------------- Step   675000 ----- CPU =   2236.9299 (sec) ----------------
-TotEng   =     -3368.0673 KinEng   =       649.9940 Temp     =       300.0819 
-PotEng   =     -4018.0613 E_bond   =         1.3253 E_angle  =         3.2472 
-E_dihed  =         0.2604 E_impro  =         0.0000 E_vdwl   =       769.8140 
-E_coul   =     14717.8217 E_long   =    -19510.5297 Press    =      -250.2360 
-Volume   =     10867.3897 
-SHAKE stats (type/ave/delta) on step 680000
-  2 1.09 6.52624e-07
-  4 0.945001 0
-  5 1 3.73153e-06
-  6 109.47 0.000338212
----------------- Step   680000 ----- CPU =   2253.8031 (sec) ----------------
-TotEng   =     -3337.1203 KinEng   =       645.6969 Temp     =       298.0981 
-PotEng   =     -3982.8172 E_bond   =         0.0021 E_angle  =         4.7730 
-E_dihed  =         0.3170 E_impro  =         0.0000 E_vdwl   =       793.0648 
-E_coul   =     14728.1759 E_long   =    -19509.1500 Press    =       714.8781 
-Volume   =     10889.8077 
-SHAKE stats (type/ave/delta) on step 685000
-  2 1.08992 3.9449e-08
-  4 0.944928 0
-  5 0.999925 3.51801e-06
-  6 109.47 0.000347556
----------------- Step   685000 ----- CPU =   2271.2355 (sec) ----------------
-TotEng   =     -3340.5763 KinEng   =       646.7275 Temp     =       298.5738 
-PotEng   =     -3987.3037 E_bond   =         0.3741 E_angle  =         1.9598 
-E_dihed  =         0.0250 E_impro  =         0.0000 E_vdwl   =       763.9155 
-E_coul   =     14759.2495 E_long   =    -19512.8277 Press    =        85.1101 
-Volume   =     10862.0226 
-SHAKE stats (type/ave/delta) on step 690000
-  2 1.08997 1.41546e-06
-  4 0.944976 0
-  5 0.999977 1.07463e-05
-  6 109.47 0.000909326
----------------- Step   690000 ----- CPU =   2288.6185 (sec) ----------------
-TotEng   =     -3328.2494 KinEng   =       664.4115 Temp     =       306.7380 
-PotEng   =     -3992.6609 E_bond   =         1.7411 E_angle  =         2.6232 
-E_dihed  =         1.6178 E_impro  =         0.0000 E_vdwl   =       721.2357 
-E_coul   =     14793.4986 E_long   =    -19513.3773 Press    =      -821.6515 
-Volume   =     10974.5990 
-SHAKE stats (type/ave/delta) on step 695000
-  2 1.09 9.41634e-07
-  4 0.944999 0
-  5 1 5.1528e-06
-  6 109.47 0.000515286
----------------- Step   695000 ----- CPU =   2306.1931 (sec) ----------------
-TotEng   =     -3332.7387 KinEng   =       642.3934 Temp     =       296.5729 
-PotEng   =     -3975.1321 E_bond   =         0.0881 E_angle  =         3.5054 
-E_dihed  =         1.5244 E_impro  =         0.0000 E_vdwl   =       718.9446 
-E_coul   =     14813.4511 E_long   =    -19512.6457 Press    =      -709.6340 
-Volume   =     11011.3306 
-SHAKE stats (type/ave/delta) on step 700000
-  2 1.09001 1.6043e-06
-  4 0.945008 0
-  5 1.00001 1.47202e-05
-  6 109.47 0.00187717
----------------- Step   700000 ----- CPU =   2322.8632 (sec) ----------------
-TotEng   =     -3299.4698 KinEng   =       646.2787 Temp     =       298.3666 
-PotEng   =     -3945.7485 E_bond   =         0.5926 E_angle  =         2.1513 
-E_dihed  =         0.1965 E_impro  =         0.0000 E_vdwl   =       729.9609 
-E_coul   =     14833.7119 E_long   =    -19512.3617 Press    =      -447.2285 
-Volume   =     11092.6070 
-SHAKE stats (type/ave/delta) on step 705000
-  2 1.09007 1.15759e-07
-  4 0.94506 0
-  5 1.00006 4.68331e-06
-  6 109.47 0.000395489
----------------- Step   705000 ----- CPU =   2340.6294 (sec) ----------------
-TotEng   =     -3370.4289 KinEng   =       656.0439 Temp     =       302.8750 
-PotEng   =     -4026.4728 E_bond   =         0.7659 E_angle  =         3.8427 
-E_dihed  =         0.7904 E_impro  =         0.0000 E_vdwl   =       793.8834 
-E_coul   =     14686.1890 E_long   =    -19511.9440 Press    =       137.5538 
-Volume   =     10865.9034 
-SHAKE stats (type/ave/delta) on step 710000
-  2 1.09005 9.08465e-07
-  4 0.945047 0
-  5 1.00005 4.5704e-06
-  6 109.47 0.000396592
----------------- Step   710000 ----- CPU =   2357.8269 (sec) ----------------
-TotEng   =     -3364.0465 KinEng   =       593.1120 Temp     =       273.8213 
-PotEng   =     -3957.1586 E_bond   =         0.3551 E_angle  =         2.5764 
-E_dihed  =         0.3287 E_impro  =         0.0000 E_vdwl   =       790.9759 
-E_coul   =     14761.9445 E_long   =    -19513.3392 Press    =       264.0083 
-Volume   =     11203.0317 
-SHAKE stats (type/ave/delta) on step 715000
-  2 1.08998 6.78621e-07
-  4 0.944978 0
-  5 0.999978 3.94602e-06
-  6 109.47 0.000414975
----------------- Step   715000 ----- CPU =   2374.8279 (sec) ----------------
-TotEng   =     -3400.8998 KinEng   =       624.4058 Temp     =       288.2686 
-PotEng   =     -4025.3056 E_bond   =         0.5658 E_angle  =         3.6743 
-E_dihed  =         1.0385 E_impro  =         0.0000 E_vdwl   =       764.8902 
-E_coul   =     14717.4841 E_long   =    -19512.9584 Press    =      -428.3133 
-Volume   =     10907.3571 
-SHAKE stats (type/ave/delta) on step 720000
-  2 1.09001 1.51298e-06
-  4 0.945009 0
-  5 1.00001 7.22233e-06
-  6 109.47 0.000727019
----------------- Step   720000 ----- CPU =   2392.0025 (sec) ----------------
-TotEng   =     -3384.5747 KinEng   =       646.4758 Temp     =       298.4577 
-PotEng   =     -4031.0504 E_bond   =         0.1498 E_angle  =         5.0492 
-E_dihed  =         1.3531 E_impro  =         0.0000 E_vdwl   =       810.5526 
-E_coul   =     14664.3841 E_long   =    -19512.5393 Press    =       913.4755 
-Volume   =     10729.0265 
-SHAKE stats (type/ave/delta) on step 725000
-  2 1.09004 1.63793e-07
-  4 0.945033 0
-  5 1.00004 3.92376e-06
-  6 109.47 0.000382857
----------------- Step   725000 ----- CPU =   2409.6520 (sec) ----------------
-TotEng   =     -3397.8623 KinEng   =       659.0294 Temp     =       304.2533 
-PotEng   =     -4056.8917 E_bond   =         0.1036 E_angle  =         2.6418 
-E_dihed  =         0.3056 E_impro  =         0.0000 E_vdwl   =       856.2588 
-E_coul   =     14596.7363 E_long   =    -19512.9379 Press    =      1250.8007 
-Volume   =     10933.7686 
-SHAKE stats (type/ave/delta) on step 730000
-  2 1.09 6.87713e-08
-  4 0.944996 0
-  5 0.999996 3.37523e-06
-  6 109.47 0.000359369
----------------- Step   730000 ----- CPU =   2426.6846 (sec) ----------------
-TotEng   =     -3268.8540 KinEng   =       674.3295 Temp     =       311.3169 
-PotEng   =     -3943.1835 E_bond   =         0.1443 E_angle  =         3.2241 
-E_dihed  =         1.7509 E_impro  =         0.0000 E_vdwl   =       690.9829 
-E_coul   =     14873.0196 E_long   =    -19512.3053 Press    =      -962.8847 
-Volume   =     11128.5301 
-SHAKE stats (type/ave/delta) on step 735000
-  2 1.09005 8.12586e-07
-  4 0.945048 0
-  5 1.00005 5.98904e-06
-  6 109.47 0.000677708
----------------- Step   735000 ----- CPU =   2443.5596 (sec) ----------------
-TotEng   =     -3301.4787 KinEng   =       659.7152 Temp     =       304.5699 
-PotEng   =     -3961.1939 E_bond   =         0.8136 E_angle  =         2.9836 
-E_dihed  =         0.6262 E_impro  =         0.0000 E_vdwl   =       774.3274 
-E_coul   =     14768.8976 E_long   =    -19508.8423 Press    =       238.5646 
-Volume   =     11039.3417 
-SHAKE stats (type/ave/delta) on step 740000
-  2 1.08995 1.1374e-06
-  4 0.944959 0
-  5 0.999957 7.40453e-06
-  6 109.47 0.000594286
----------------- Step   740000 ----- CPU =   2460.5493 (sec) ----------------
-TotEng   =     -3303.5379 KinEng   =       641.0251 Temp     =       295.9412 
-PotEng   =     -3944.5630 E_bond   =         0.6875 E_angle  =         4.9340 
-E_dihed  =         0.5018 E_impro  =         0.0000 E_vdwl   =       736.5085 
-E_coul   =     14824.4866 E_long   =    -19511.6815 Press    =      -746.2599 
-Volume   =     11369.9111 
-SHAKE stats (type/ave/delta) on step 745000
-  2 1.08995 1.73178e-06
-  4 0.944954 0
-  5 0.999951 5.87327e-06
-  6 109.47 0.000580155
----------------- Step   745000 ----- CPU =   2477.8029 (sec) ----------------
-TotEng   =     -3380.9943 KinEng   =       648.6434 Temp     =       299.4584 
-PotEng   =     -4029.6376 E_bond   =         0.5946 E_angle  =         5.8289 
-E_dihed  =         0.8826 E_impro  =         0.0000 E_vdwl   =       792.8024 
-E_coul   =     14684.1589 E_long   =    -19513.9050 Press    =       222.3009 
-Volume   =     10817.7974 
-SHAKE stats (type/ave/delta) on step 750000
-  2 1.09001 1.35671e-06
-  4 0.945014 0
-  5 1.00001 8.03904e-06
-  6 109.47 0.000933044
----------------- Step   750000 ----- CPU =   2495.0790 (sec) ----------------
-TotEng   =     -3316.5166 KinEng   =       675.7358 Temp     =       311.9661 
-PotEng   =     -3992.2525 E_bond   =         0.9607 E_angle  =         2.4583 
-E_dihed  =         0.5990 E_impro  =         0.0000 E_vdwl   =       749.7112 
-E_coul   =     14766.8939 E_long   =    -19512.8755 Press    =      -466.6989 
-Volume   =     11034.6913 
-SHAKE stats (type/ave/delta) on step 755000
-  2 1.09003 3.07666e-06
-  4 0.945026 0
-  5 1.00003 5.21931e-06
-  6 109.47 0.000465758
----------------- Step   755000 ----- CPU =   2510.8416 (sec) ----------------
-TotEng   =     -3337.5102 KinEng   =       690.7891 Temp     =       318.9157 
-PotEng   =     -4028.2993 E_bond   =         0.4094 E_angle  =         2.5615 
-E_dihed  =         0.2281 E_impro  =         0.0000 E_vdwl   =       828.7340 
-E_coul   =     14650.6008 E_long   =    -19510.8330 Press    =       484.8669 
-Volume   =     11295.0763 
-SHAKE stats (type/ave/delta) on step 760000
-  2 1.09003 1.48053e-06
-  4 0.945022 0
-  5 1.00002 1.0816e-05
-  6 109.47 0.000752112
----------------- Step   760000 ----- CPU =   2526.4686 (sec) ----------------
-TotEng   =     -3427.8264 KinEng   =       609.8720 Temp     =       281.5588 
-PotEng   =     -4037.6984 E_bond   =         0.4534 E_angle  =         2.5869 
-E_dihed  =         0.0999 E_impro  =         0.0000 E_vdwl   =       738.8067 
-E_coul   =     14733.5477 E_long   =    -19513.1930 Press    =      -749.8233 
-Volume   =     10996.5660 
-SHAKE stats (type/ave/delta) on step 765000
-  2 1.0901 1.05674e-06
-  4 0.94509 0
-  5 1.0001 7.41385e-06
-  6 109.47 0.000573533
----------------- Step   765000 ----- CPU =   2541.8821 (sec) ----------------
-TotEng   =     -3399.3032 KinEng   =       625.3625 Temp     =       288.7103 
-PotEng   =     -4024.6657 E_bond   =         0.1579 E_angle  =         3.4720 
-E_dihed  =         1.1388 E_impro  =         0.0000 E_vdwl   =       761.6370 
-E_coul   =     14719.7538 E_long   =    -19510.8253 Press    =      -577.3093 
-Volume   =     11189.7670 
-SHAKE stats (type/ave/delta) on step 770000
-  2 1.08998 9.65989e-07
-  4 0.944979 0
-  5 0.999978 5.46148e-06
-  6 109.47 0.000520313
----------------- Step   770000 ----- CPU =   2557.2804 (sec) ----------------
-TotEng   =     -3303.0997 KinEng   =       686.8938 Temp     =       317.1174 
-PotEng   =     -3989.9935 E_bond   =         0.3176 E_angle  =         6.0181 
-E_dihed  =         0.6440 E_impro  =         0.0000 E_vdwl   =       718.0080 
-E_coul   =     14797.8705 E_long   =    -19512.8518 Press    =      -592.1673 
-Volume   =     10786.0831 
-SHAKE stats (type/ave/delta) on step 775000
-  2 1.08989 4.81468e-07
-  4 0.944905 0
-  5 0.999901 3.99088e-06
-  6 109.47 0.000378314
----------------- Step   775000 ----- CPU =   2572.9456 (sec) ----------------
-TotEng   =     -3446.1204 KinEng   =       627.2982 Temp     =       289.6040 
-PotEng   =     -4073.4187 E_bond   =         0.0798 E_angle  =         2.6781 
-E_dihed  =         0.8494 E_impro  =         0.0000 E_vdwl   =       788.5196 
-E_coul   =     14648.8185 E_long   =    -19514.3640 Press    =       105.0855 
-Volume   =     10794.6966 
-SHAKE stats (type/ave/delta) on step 780000
-  2 1.09005 5.50779e-07
-  4 0.945043 0
-  5 1.00005 5.61473e-06
-  6 109.47 0.000549909
----------------- Step   780000 ----- CPU =   2589.6696 (sec) ----------------
-TotEng   =     -3329.4885 KinEng   =       657.3955 Temp     =       303.4990 
-PotEng   =     -3986.8840 E_bond   =         0.1514 E_angle  =         6.2145 
-E_dihed  =         0.1097 E_impro  =         0.0000 E_vdwl   =       793.2367 
-E_coul   =     14726.5894 E_long   =    -19513.1858 Press    =       231.4813 
-Volume   =     11193.7836 
-SHAKE stats (type/ave/delta) on step 785000
-  2 1.08988 1.26505e-06
-  4 0.944899 0
-  5 0.999894 4.59534e-06
-  6 109.47 0.00044268
----------------- Step   785000 ----- CPU =   2606.5578 (sec) ----------------
-TotEng   =     -3298.7965 KinEng   =       658.2442 Temp     =       303.8908 
-PotEng   =     -3957.0407 E_bond   =         0.0164 E_angle  =         3.1728 
-E_dihed  =         0.6118 E_impro  =         0.0000 E_vdwl   =       777.9277 
-E_coul   =     14772.1874 E_long   =    -19510.9569 Press    =       689.9447 
-Volume   =     10967.6021 
-SHAKE stats (type/ave/delta) on step 790000
-  2 1.08999 3.31294e-07
-  4 0.944995 0
-  5 0.999995 4.17145e-06
-  6 109.47 0.000410847
----------------- Step   790000 ----- CPU =   2624.7412 (sec) ----------------
-TotEng   =     -3364.7510 KinEng   =       644.9928 Temp     =       297.7730 
-PotEng   =     -4009.7438 E_bond   =         0.9704 E_angle  =         3.4794 
-E_dihed  =         0.7273 E_impro  =         0.0000 E_vdwl   =       753.8344 
-E_coul   =     14740.5586 E_long   =    -19509.3138 Press    =      -347.6725 
-Volume   =     10854.6081 
-SHAKE stats (type/ave/delta) on step 795000
-  2 1.08993 3.01532e-07
-  4 0.944941 0
-  5 0.999939 5.72528e-06
-  6 109.47 0.000471864
----------------- Step   795000 ----- CPU =   2641.6397 (sec) ----------------
-TotEng   =     -3330.1584 KinEng   =       651.5829 Temp     =       300.8154 
-PotEng   =     -3981.7412 E_bond   =         0.3352 E_angle  =         1.3391 
-E_dihed  =         0.2466 E_impro  =         0.0000 E_vdwl   =       736.2932 
-E_coul   =     14790.3160 E_long   =    -19510.2713 Press    =      -552.5015 
-Volume   =     11094.5246 
-SHAKE stats (type/ave/delta) on step 800000
-  2 1.09014 1.28871e-06
-  4 0.945121 0
-  5 1.00013 5.46071e-06
-  6 109.47 0.000456658
----------------- Step   800000 ----- CPU =   2658.7208 (sec) ----------------
-TotEng   =     -3343.4011 KinEng   =       647.5960 Temp     =       298.9748 
-PotEng   =     -3990.9972 E_bond   =         0.2231 E_angle  =         1.8418 
-E_dihed  =         1.3925 E_impro  =         0.0000 E_vdwl   =       761.6570 
-E_coul   =     14752.5780 E_long   =    -19508.6896 Press    =       194.6748 
-Volume   =     10658.7625 
-SHAKE stats (type/ave/delta) on step 805000
-  2 1.08996 8.32091e-08
-  4 0.944965 0
-  5 0.999964 4.26077e-06
-  6 109.47 0.000356195
----------------- Step   805000 ----- CPU =   2675.8990 (sec) ----------------
-TotEng   =     -3301.7761 KinEng   =       653.3069 Temp     =       301.6114 
-PotEng   =     -3955.0830 E_bond   =         1.0403 E_angle  =         4.0260 
-E_dihed  =         0.4826 E_impro  =         0.0000 E_vdwl   =       739.2142 
-E_coul   =     14810.3421 E_long   =    -19510.1883 Press    =      -338.6480 
-Volume   =     11081.3224 
-SHAKE stats (type/ave/delta) on step 810000
-  2 1.08992 7.9878e-07
-  4 0.944929 0
-  5 0.999925 5.73848e-06
-  6 109.47 0.000558535
----------------- Step   810000 ----- CPU =   2692.9435 (sec) ----------------
-TotEng   =     -3325.1998 KinEng   =       660.6689 Temp     =       305.0102 
-PotEng   =     -3985.8687 E_bond   =         0.2097 E_angle  =         3.9176 
-E_dihed  =         0.7014 E_impro  =         0.0000 E_vdwl   =       738.8092 
-E_coul   =     14783.4794 E_long   =    -19512.9859 Press    =      -123.0521 
-Volume   =     10888.6677 
-SHAKE stats (type/ave/delta) on step 815000
-  2 1.09004 1.14559e-06
-  4 0.945034 0
-  5 1.00004 6.16133e-06
-  6 109.47 0.000537153
----------------- Step   815000 ----- CPU =   2710.0615 (sec) ----------------
-TotEng   =     -3308.0094 KinEng   =       654.8734 Temp     =       302.3346 
-PotEng   =     -3962.8827 E_bond   =         0.9274 E_angle  =         3.5432 
-E_dihed  =         1.1982 E_impro  =         0.0000 E_vdwl   =       757.4790 
-E_coul   =     14784.2952 E_long   =    -19510.3258 Press    =        15.3616 
-Volume   =     11313.9846 
-SHAKE stats (type/ave/delta) on step 820000
-  2 1.09 9.6519e-07
-  4 0.945003 0
-  5 1 9.39541e-06
-  6 109.47 0.000804458
----------------- Step   820000 ----- CPU =   2727.0870 (sec) ----------------
-TotEng   =     -3381.4558 KinEng   =       631.8358 Temp     =       291.6988 
-PotEng   =     -4013.2916 E_bond   =         0.5561 E_angle  =         2.9797 
-E_dihed  =         0.3120 E_impro  =         0.0000 E_vdwl   =       750.1410 
-E_coul   =     14746.5346 E_long   =    -19513.8150 Press    =      -731.1339 
-Volume   =     11112.6620 
-SHAKE stats (type/ave/delta) on step 825000
-  2 1.08997 1.33259e-06
-  4 0.944974 0
-  5 0.999974 8.13997e-06
-  6 109.47 0.000635567
----------------- Step   825000 ----- CPU =   2743.6752 (sec) ----------------
-TotEng   =     -3321.3911 KinEng   =       637.8557 Temp     =       294.4780 
-PotEng   =     -3959.2468 E_bond   =         1.5724 E_angle  =         4.7031 
-E_dihed  =         1.8032 E_impro  =         0.0000 E_vdwl   =       786.5010 
-E_coul   =     14754.9369 E_long   =    -19508.7634 Press    =       465.6949 
-Volume   =     10984.1727 
-SHAKE stats (type/ave/delta) on step 830000
-  2 1.09004 8.25151e-07
-  4 0.945038 0
-  5 1.00004 5.08278e-06
-  6 109.47 0.000568101
----------------- Step   830000 ----- CPU =   2760.3540 (sec) ----------------
-TotEng   =     -3381.8018 KinEng   =       636.2063 Temp     =       293.7166 
-PotEng   =     -4018.0081 E_bond   =         0.2614 E_angle  =         2.8888 
-E_dihed  =         1.4160 E_impro  =         0.0000 E_vdwl   =       803.3265 
-E_coul   =     14686.6869 E_long   =    -19512.5876 Press    =       280.2756 
-Volume   =     11077.8449 
-SHAKE stats (type/ave/delta) on step 835000
-  2 1.09009 6.72695e-07
-  4 0.945075 0
-  5 1.00008 3.92523e-06
-  6 109.47 0.000389242
----------------- Step   835000 ----- CPU =   2777.0722 (sec) ----------------
-TotEng   =     -3393.7217 KinEng   =       607.9322 Temp     =       280.6633 
-PotEng   =     -4001.6539 E_bond   =         0.1104 E_angle  =         4.0519 
-E_dihed  =         0.5856 E_impro  =         0.0000 E_vdwl   =       777.3811 
-E_coul   =     14728.3093 E_long   =    -19512.0921 Press    =      -386.8175 
-Volume   =     11161.9530 
-SHAKE stats (type/ave/delta) on step 840000
-  2 1.08996 6.37921e-07
-  4 0.944964 0
-  5 0.999963 6.14692e-06
-  6 109.47 0.000624342
----------------- Step   840000 ----- CPU =   2793.6890 (sec) ----------------
-TotEng   =     -3323.6709 KinEng   =       648.2519 Temp     =       299.2776 
-PotEng   =     -3971.9228 E_bond   =         1.4477 E_angle  =         4.2466 
-E_dihed  =         0.3156 E_impro  =         0.0000 E_vdwl   =       745.1425 
-E_coul   =     14786.9238 E_long   =    -19509.9990 Press    =      -341.3041 
-Volume   =     10931.9102 
-SHAKE stats (type/ave/delta) on step 845000
-  2 1.09012 3.41314e-06
-  4 0.9451 0
-  5 1.00011 8.49163e-06
-  6 109.47 0.000991899
----------------- Step   845000 ----- CPU =   2810.3176 (sec) ----------------
-TotEng   =     -3354.3761 KinEng   =       670.6813 Temp     =       309.6326 
-PotEng   =     -4025.0574 E_bond   =         0.0559 E_angle  =         4.4902 
-E_dihed  =         1.5608 E_impro  =         0.0000 E_vdwl   =       771.0057 
-E_coul   =     14709.8358 E_long   =    -19512.0058 Press    =      -261.6454 
-Volume   =     10924.0603 
-SHAKE stats (type/ave/delta) on step 850000
-  2 1.09002 1.87892e-06
-  4 0.945018 0
-  5 1.00002 6.5771e-06
-  6 109.47 0.000452768
----------------- Step   850000 ----- CPU =   2826.6074 (sec) ----------------
-TotEng   =     -3300.8884 KinEng   =       663.4141 Temp     =       306.2776 
-PotEng   =     -3964.3025 E_bond   =         0.4602 E_angle  =         6.4986 
-E_dihed  =         1.2331 E_impro  =         0.0000 E_vdwl   =       682.1820 
-E_coul   =     14855.4489 E_long   =    -19510.1253 Press    =     -1462.0800 
-Volume   =     11026.5530 
-SHAKE stats (type/ave/delta) on step 855000
-  2 1.09014 3.91321e-07
-  4 0.945121 0
-  5 1.00013 3.77811e-06
-  6 109.47 0.000387475
----------------- Step   855000 ----- CPU =   2843.1513 (sec) ----------------
-TotEng   =     -3374.0659 KinEng   =       638.9958 Temp     =       295.0044 
-PotEng   =     -4013.0616 E_bond   =         2.4529 E_angle  =         3.1393 
-E_dihed  =         0.0974 E_impro  =         0.0000 E_vdwl   =       778.9816 
-E_coul   =     14714.1321 E_long   =    -19511.8650 Press    =      -492.6520 
-Volume   =     11116.6788 
-SHAKE stats (type/ave/delta) on step 860000
-  2 1.09011 1.31253e-07
-  4 0.945097 0
-  5 1.0001 3.66662e-06
-  6 109.47 0.000364998
----------------- Step   860000 ----- CPU =   2859.6109 (sec) ----------------
-TotEng   =     -3379.0430 KinEng   =       653.8005 Temp     =       301.8393 
-PotEng   =     -4032.8435 E_bond   =         0.2901 E_angle  =         3.6302 
-E_dihed  =         0.6245 E_impro  =         0.0000 E_vdwl   =       756.2875 
-E_coul   =     14717.7243 E_long   =    -19511.4000 Press    =      -819.6541 
-Volume   =     11068.4446 
-SHAKE stats (type/ave/delta) on step 865000
-  2 1.08998 2.61601e-06
-  4 0.944981 0
-  5 0.999986 1.78694e-05
-  6 109.47 0.0012249
----------------- Step   865000 ----- CPU =   2876.0824 (sec) ----------------
-TotEng   =     -3328.0034 KinEng   =       639.6009 Temp     =       295.2838 
-PotEng   =     -3967.6043 E_bond   =         0.9916 E_angle  =         2.5769 
-E_dihed  =         0.4350 E_impro  =         0.0000 E_vdwl   =       752.3117 
-E_coul   =     14785.8201 E_long   =    -19509.7397 Press    =      -196.0546 
-Volume   =     10868.7308 
-SHAKE stats (type/ave/delta) on step 870000
-  2 1.09018 9.72272e-07
-  4 0.945155 0
-  5 1.00017 5.95727e-06
-  6 109.47 0.000553727
----------------- Step   870000 ----- CPU =   2892.6924 (sec) ----------------
-TotEng   =     -3313.0121 KinEng   =       662.4914 Temp     =       305.8516 
-PotEng   =     -3975.5035 E_bond   =         1.2660 E_angle  =         3.4546 
-E_dihed  =         2.2485 E_impro  =         0.0000 E_vdwl   =       737.1580 
-E_coul   =     14791.8299 E_long   =    -19511.4607 Press    =      -235.4781 
-Volume   =     11048.1079 
-SHAKE stats (type/ave/delta) on step 875000
-  2 1.09005 4.24751e-07
-  4 0.94504 0
-  5 1.00004 4.51354e-06
-  6 109.47 0.000387749
----------------- Step   875000 ----- CPU =   2909.7383 (sec) ----------------
-TotEng   =     -3381.2335 KinEng   =       650.4381 Temp     =       300.2869 
-PotEng   =     -4031.6716 E_bond   =         0.2032 E_angle  =         4.3493 
-E_dihed  =         0.2037 E_impro  =         0.0000 E_vdwl   =       775.0705 
-E_coul   =     14700.3316 E_long   =    -19511.8300 Press    =       -63.4381 
-Volume   =     10922.3055 
-SHAKE stats (type/ave/delta) on step 880000
-  2 1.09004 6.66402e-07
-  4 0.945037 0
-  5 1.00004 7.08637e-06
-  6 109.47 0.00061856
----------------- Step   880000 ----- CPU =   2925.2897 (sec) ----------------
-TotEng   =     -3329.4865 KinEng   =       657.0367 Temp     =       303.3333 
-PotEng   =     -3986.5232 E_bond   =         0.0032 E_angle  =         1.5068 
-E_dihed  =         0.7630 E_impro  =         0.0000 E_vdwl   =       778.2405 
-E_coul   =     14743.8030 E_long   =    -19510.8397 Press    =       144.1842 
-Volume   =     10998.6463 
-SHAKE stats (type/ave/delta) on step 885000
-  2 1.09003 6.07662e-06
-  4 0.945025 0
-  5 1.00003 2.14229e-05
-  6 109.47 0.00141326
----------------- Step   885000 ----- CPU =   2940.8989 (sec) ----------------
-TotEng   =     -3343.4419 KinEng   =       658.2462 Temp     =       303.8917 
-PotEng   =     -4001.6881 E_bond   =         0.3037 E_angle  =         2.6339 
-E_dihed  =         0.2485 E_impro  =         0.0000 E_vdwl   =       746.2407 
-E_coul   =     14758.9394 E_long   =    -19510.0544 Press    =      -236.6757 
-Volume   =     10787.0088 
-SHAKE stats (type/ave/delta) on step 890000
-  2 1.09004 6.89178e-07
-  4 0.945037 0
-  5 1.00004 5.36652e-06
-  6 109.47 0.000437015
----------------- Step   890000 ----- CPU =   2956.3351 (sec) ----------------
-TotEng   =     -3390.6461 KinEng   =       654.4713 Temp     =       302.1489 
-PotEng   =     -4045.1174 E_bond   =         0.4853 E_angle  =         2.7868 
-E_dihed  =         0.6242 E_impro  =         0.0000 E_vdwl   =       781.2754 
-E_coul   =     14682.5046 E_long   =    -19512.7937 Press    =       176.6224 
-Volume   =     10786.8344 
-SHAKE stats (type/ave/delta) on step 895000
-  2 1.09009 1.20702e-06
-  4 0.94508 0
-  5 1.00009 5.8308e-06
-  6 109.47 0.000539271
----------------- Step   895000 ----- CPU =   2971.8505 (sec) ----------------
-TotEng   =     -3359.8999 KinEng   =       643.7465 Temp     =       297.1976 
-PotEng   =     -4003.6463 E_bond   =         0.4729 E_angle  =         5.7794 
-E_dihed  =         0.1750 E_impro  =         0.0000 E_vdwl   =       795.1252 
-E_coul   =     14705.4291 E_long   =    -19510.6280 Press    =       589.1233 
-Volume   =     10822.4583 
-SHAKE stats (type/ave/delta) on step 900000
-  2 1.08996 6.92541e-07
-  4 0.944969 0
-  5 0.999967 4.55819e-06
-  6 109.47 0.000448175
----------------- Step   900000 ----- CPU =   2987.3177 (sec) ----------------
-TotEng   =     -3239.5736 KinEng   =       659.5700 Temp     =       304.5028 
-PotEng   =     -3899.1436 E_bond   =         1.3543 E_angle  =         5.0846 
-E_dihed  =         0.4576 E_impro  =         0.0000 E_vdwl   =       683.6070 
-E_coul   =     14919.5089 E_long   =    -19509.1561 Press    =     -1380.9196 
-Volume   =     11245.8365 
-SHAKE stats (type/ave/delta) on step 905000
-  2 1.09001 1.20467e-06
-  4 0.945006 0
-  5 1.00001 4.57933e-06
-  6 109.47 0.000463549
----------------- Step   905000 ----- CPU =   3003.8286 (sec) ----------------
-TotEng   =     -3346.5911 KinEng   =       667.4339 Temp     =       308.1334 
-PotEng   =     -4014.0250 E_bond   =         0.0010 E_angle  =         4.0854 
-E_dihed  =         0.9148 E_impro  =         0.0000 E_vdwl   =       759.0503 
-E_coul   =     14732.8539 E_long   =    -19510.9305 Press    =      -296.5650 
-Volume   =     10858.8362 
-SHAKE stats (type/ave/delta) on step 910000
-  2 1.09001 3.15402e-06
-  4 0.945008 0
-  5 1.00001 9.67979e-06
-  6 109.47 0.00087448
----------------- Step   910000 ----- CPU =   3020.4903 (sec) ----------------
-TotEng   =     -3324.9552 KinEng   =       667.3666 Temp     =       308.1023 
-PotEng   =     -3992.3218 E_bond   =         0.0666 E_angle  =         3.8735 
-E_dihed  =         0.3661 E_impro  =         0.0000 E_vdwl   =       763.5794 
-E_coul   =     14750.7111 E_long   =    -19510.9184 Press    =       -17.0999 
-Volume   =     10885.1470 
-SHAKE stats (type/ave/delta) on step 915000
-  2 1.09005 1.33545e-06
-  4 0.945042 0
-  5 1.00005 7.8457e-06
-  6 109.47 0.000671826
----------------- Step   915000 ----- CPU =   3037.2396 (sec) ----------------
-TotEng   =     -3318.0832 KinEng   =       671.7951 Temp     =       310.1468 
-PotEng   =     -3989.8783 E_bond   =         0.1843 E_angle  =         1.7379 
-E_dihed  =         0.5837 E_impro  =         0.0000 E_vdwl   =       792.3810 
-E_coul   =     14724.2670 E_long   =    -19509.0321 Press    =       498.2176 
-Volume   =     11054.5685 
-SHAKE stats (type/ave/delta) on step 920000
-  2 1.08996 1.30211e-06
-  4 0.944966 0
-  5 0.999965 5.48726e-06
-  6 109.47 0.000478001
----------------- Step   920000 ----- CPU =   3054.5190 (sec) ----------------
-TotEng   =     -3294.0060 KinEng   =       637.3581 Temp     =       294.2483 
-PotEng   =     -3931.3641 E_bond   =         0.8568 E_angle  =         5.5062 
-E_dihed  =         0.6436 E_impro  =         0.0000 E_vdwl   =       700.3101 
-E_coul   =     14873.8653 E_long   =    -19512.5461 Press    =     -1069.7110 
-Volume   =     11145.1478 
-SHAKE stats (type/ave/delta) on step 925000
-  2 1.08995 9.62051e-07
-  4 0.944955 0
-  5 0.999953 5.408e-06
-  6 109.47 0.000448488
----------------- Step   925000 ----- CPU =   3071.4145 (sec) ----------------
-TotEng   =     -3394.5181 KinEng   =       656.0685 Temp     =       302.8863 
-PotEng   =     -4050.5866 E_bond   =         1.3402 E_angle  =         4.0531 
-E_dihed  =         0.3941 E_impro  =         0.0000 E_vdwl   =       735.8985 
-E_coul   =     14719.3163 E_long   =    -19511.5888 Press    =     -1024.6744 
-Volume   =     10975.0798 
-SHAKE stats (type/ave/delta) on step 930000
-  2 1.08999 6.35903e-06
-  4 0.944988 0
-  5 0.999989 1.02991e-05
-  6 109.47 0.00134573
----------------- Step   930000 ----- CPU =   3088.3089 (sec) ----------------
-TotEng   =     -3363.4796 KinEng   =       664.3469 Temp     =       306.7082 
-PotEng   =     -4027.8265 E_bond   =         1.0543 E_angle  =         2.5532 
-E_dihed  =         1.1893 E_impro  =         0.0000 E_vdwl   =       787.2449 
-E_coul   =     14692.6859 E_long   =    -19512.5541 Press    =       119.8746 
-Volume   =     10965.2734 
-SHAKE stats (type/ave/delta) on step 935000
-  2 1.09009 3.05308e-06
-  4 0.945075 0
-  5 1.00008 6.02111e-06
-  6 109.47 0.000560746
----------------- Step   935000 ----- CPU =   3104.9832 (sec) ----------------
-TotEng   =     -3352.6394 KinEng   =       652.8304 Temp     =       301.3914 
-PotEng   =     -4005.4698 E_bond   =         0.5567 E_angle  =         3.4195 
-E_dihed  =         0.2133 E_impro  =         0.0000 E_vdwl   =       802.1003 
-E_coul   =     14698.4079 E_long   =    -19510.1675 Press    =       730.6445 
-Volume   =     11000.7196 
-SHAKE stats (type/ave/delta) on step 940000
-  2 1.09013 5.63319e-07
-  4 0.945111 0
-  5 1.00012 4.25133e-06
-  6 109.47 0.000385104
----------------- Step   940000 ----- CPU =   3121.8178 (sec) ----------------
-TotEng   =     -3329.0387 KinEng   =       638.5600 Temp     =       294.8032 
-PotEng   =     -3967.5987 E_bond   =         0.7614 E_angle  =         2.1450 
-E_dihed  =         1.6383 E_impro  =         0.0000 E_vdwl   =       793.4990 
-E_coul   =     14747.9064 E_long   =    -19513.5486 Press    =       624.1066 
-Volume   =     10957.7794 
-SHAKE stats (type/ave/delta) on step 945000
-  2 1.08991 5.51751e-06
-  4 0.944923 0
-  5 0.999916 1.1235e-05
-  6 109.47 0.000974432
----------------- Step   945000 ----- CPU =   3138.6554 (sec) ----------------
-TotEng   =     -3309.8402 KinEng   =       656.1259 Temp     =       302.9128 
-PotEng   =     -3965.9661 E_bond   =         0.1849 E_angle  =         4.3097 
-E_dihed  =         0.3007 E_impro  =         0.0000 E_vdwl   =       759.3747 
-E_coul   =     14779.7193 E_long   =    -19509.8553 Press    =       364.2006 
-Volume   =     10793.0768 
-SHAKE stats (type/ave/delta) on step 950000
-  2 1.08998 3.61363e-07
-  4 0.944986 0
-  5 0.999987 1.05739e-05
-  6 109.47 0.000989447
----------------- Step   950000 ----- CPU =   3155.3409 (sec) ----------------
-TotEng   =     -3351.2767 KinEng   =       655.8142 Temp     =       302.7689 
-PotEng   =     -4007.0910 E_bond   =         0.2082 E_angle  =         3.9011 
-E_dihed  =         0.2295 E_impro  =         0.0000 E_vdwl   =       770.6484 
-E_coul   =     14729.6274 E_long   =    -19511.7056 Press    =      -358.4941 
-Volume   =     11162.4856 
-SHAKE stats (type/ave/delta) on step 955000
-  2 1.09007 4.42654e-07
-  4 0.945063 0
-  5 1.00007 4.20563e-06
-  6 109.47 0.000380381
----------------- Step   955000 ----- CPU =   3171.9857 (sec) ----------------
-TotEng   =     -3362.7681 KinEng   =       664.9850 Temp     =       307.0028 
-PotEng   =     -4027.7531 E_bond   =         0.5640 E_angle  =         4.3209 
-E_dihed  =         2.1196 E_impro  =         0.0000 E_vdwl   =       743.3462 
-E_coul   =     14733.4064 E_long   =    -19511.5101 Press    =      -756.3689 
-Volume   =     11054.3217 
-SHAKE stats (type/ave/delta) on step 960000
-  2 1.09017 6.31934e-06
-  4 0.945144 0
-  5 1.00015 1.22543e-05
-  6 109.47 0.000863707
----------------- Step   960000 ----- CPU =   3188.6642 (sec) ----------------
-TotEng   =     -3340.1483 KinEng   =       653.2364 Temp     =       301.5788 
-PotEng   =     -3993.3848 E_bond   =         0.8700 E_angle  =         3.5836 
-E_dihed  =         1.3487 E_impro  =         0.0000 E_vdwl   =       773.0632 
-E_coul   =     14740.3944 E_long   =    -19512.6447 Press    =       291.7607 
-Volume   =     10798.1674 
-SHAKE stats (type/ave/delta) on step 965000
-  2 1.09002 1.35616e-06
-  4 0.945017 0
-  5 1.00002 8.00784e-06
-  6 109.47 0.00079341
----------------- Step   965000 ----- CPU =   3205.7704 (sec) ----------------
-TotEng   =     -3352.0316 KinEng   =       644.8462 Temp     =       297.7053 
-PotEng   =     -3996.8777 E_bond   =         1.0588 E_angle  =         3.7404 
-E_dihed  =         0.2386 E_impro  =         0.0000 E_vdwl   =       787.0244 
-E_coul   =     14721.4909 E_long   =    -19510.4309 Press    =       347.4004 
-Volume   =     11116.1567 
-SHAKE stats (type/ave/delta) on step 970000
-  2 1.08987 2.27803e-06
-  4 0.944884 0
-  5 0.999878 7.15192e-06
-  6 109.47 0.000604062
----------------- Step   970000 ----- CPU =   3222.3724 (sec) ----------------
-TotEng   =     -3370.5410 KinEng   =       652.9396 Temp     =       301.4418 
-PotEng   =     -4023.4806 E_bond   =         0.8018 E_angle  =         3.9432 
-E_dihed  =         1.4638 E_impro  =         0.0000 E_vdwl   =       800.7589 
-E_coul   =     14681.3066 E_long   =    -19511.7549 Press    =       198.2128 
-Volume   =     11061.7005 
-SHAKE stats (type/ave/delta) on step 975000
-  2 1.09004 2.29205e-06
-  4 0.945036 0
-  5 1.00004 6.24793e-06
-  6 109.47 0.000625121
----------------- Step   975000 ----- CPU =   3239.4251 (sec) ----------------
-TotEng   =     -3424.1536 KinEng   =       636.2088 Temp     =       293.7177 
-PotEng   =     -4060.3624 E_bond   =         0.6497 E_angle  =         3.0695 
-E_dihed  =         1.2150 E_impro  =         0.0000 E_vdwl   =       813.6467 
-E_coul   =     14632.2815 E_long   =    -19511.2248 Press    =       140.5843 
-Volume   =     11004.0436 
-SHAKE stats (type/ave/delta) on step 980000
-  2 1.08993 3.67059e-07
-  4 0.944937 0
-  5 0.999934 4.56506e-06
-  6 109.47 0.000415944
----------------- Step   980000 ----- CPU =   3256.1600 (sec) ----------------
-TotEng   =     -3364.6904 KinEng   =       652.3340 Temp     =       301.1622 
-PotEng   =     -4017.0244 E_bond   =         2.4155 E_angle  =         6.7744 
-E_dihed  =         0.7526 E_impro  =         0.0000 E_vdwl   =       769.8230 
-E_coul   =     14716.1565 E_long   =    -19512.9465 Press    =      -166.0083 
-Volume   =     10982.1944 
-SHAKE stats (type/ave/delta) on step 985000
-  2 1.09 1.68639e-06
-  4 0.945 0
-  5 1 6.01847e-06
-  6 109.47 0.000452902
----------------- Step   985000 ----- CPU =   3273.1540 (sec) ----------------
-TotEng   =     -3365.1046 KinEng   =       662.5096 Temp     =       305.8600 
-PotEng   =     -4027.6142 E_bond   =         0.0640 E_angle  =         4.8491 
-E_dihed  =         0.2100 E_impro  =         0.0000 E_vdwl   =       804.1532 
-E_coul   =     14672.4012 E_long   =    -19509.2917 Press    =       717.2987 
-Volume   =     10765.8438 
-SHAKE stats (type/ave/delta) on step 990000
-  2 1.09004 1.77432e-06
-  4 0.945039 0
-  5 1.00004 6.79276e-06
-  6 109.47 0.000592054
----------------- Step   990000 ----- CPU =   3290.5656 (sec) ----------------
-TotEng   =     -3294.5564 KinEng   =       659.7627 Temp     =       304.5918 
-PotEng   =     -3954.3191 E_bond   =         0.5266 E_angle  =         9.8801 
-E_dihed  =         0.1395 E_impro  =         0.0000 E_vdwl   =       738.7344 
-E_coul   =     14806.1865 E_long   =    -19509.7862 Press    =       -98.3892 
-Volume   =     10852.6056 
-SHAKE stats (type/ave/delta) on step 995000
-  2 1.09018 1.00763e-06
-  4 0.945153 0
-  5 1.00016 7.08303e-06
-  6 109.47 0.00063335
----------------- Step   995000 ----- CPU =   3307.3461 (sec) ----------------
-TotEng   =     -3346.0623 KinEng   =       664.6994 Temp     =       306.8709 
-PotEng   =     -4010.7617 E_bond   =         0.1569 E_angle  =         6.2747 
-E_dihed  =         1.0554 E_impro  =         0.0000 E_vdwl   =       768.9541 
-E_coul   =     14727.3294 E_long   =    -19514.5321 Press    =       -68.1230 
-Volume   =     10937.1449 
-SHAKE stats (type/ave/delta) on step 1000000
-  2 1.0899 1.06987e-06
-  4 0.944908 0
-  5 0.999905 6.50027e-06
-  6 109.47 0.000567866
----------------- Step  1000000 ----- CPU =   3324.0803 (sec) ----------------
-TotEng   =     -3335.9345 KinEng   =       670.0452 Temp     =       309.3389 
-PotEng   =     -4005.9797 E_bond   =         0.7607 E_angle  =         6.9787 
-E_dihed  =         0.4365 E_impro  =         0.0000 E_vdwl   =       740.0505 
-E_coul   =     14758.8310 E_long   =    -19513.0371 Press    =      -864.8037 
-Volume   =     11030.5007 
-SHAKE stats (type/ave/delta) on step 1005000
-  2 1.09 1.96515e-06
-  4 0.945001 0
-  5 1 7.21264e-06
-  6 109.47 0.000839253
----------------- Step  1005000 ----- CPU =   3339.6294 (sec) ----------------
-TotEng   =     -3405.6036 KinEng   =       626.4152 Temp     =       289.1963 
-PotEng   =     -4032.0189 E_bond   =         2.3026 E_angle  =         6.6380 
-E_dihed  =         1.3000 E_impro  =         0.0000 E_vdwl   =       795.7986 
-E_coul   =     14672.2611 E_long   =    -19510.3192 Press    =      -207.0952 
-Volume   =     10974.0796 
-SHAKE stats (type/ave/delta) on step 1010000
-  2 1.08992 2.30232e-07
-  4 0.944928 0
-  5 0.999925 3.49164e-06
-  6 109.47 0.000375796
----------------- Step  1010000 ----- CPU =   3355.1045 (sec) ----------------
-TotEng   =     -3392.8127 KinEng   =       651.9684 Temp     =       300.9934 
-PotEng   =     -4044.7811 E_bond   =         0.7304 E_angle  =         3.7503 
-E_dihed  =         1.0138 E_impro  =         0.0000 E_vdwl   =       812.3095 
-E_coul   =     14650.4680 E_long   =    -19513.0532 Press    =       523.0659 
-Volume   =     10945.1316 
-SHAKE stats (type/ave/delta) on step 1015000
-  2 1.09008 5.32276e-07
-  4 0.945072 0
-  5 1.00008 4.35967e-06
-  6 109.47 0.000436439
----------------- Step  1015000 ----- CPU =   3370.5008 (sec) ----------------
-TotEng   =     -3360.9202 KinEng   =       663.7846 Temp     =       306.4486 
-PotEng   =     -4024.7048 E_bond   =         0.0446 E_angle  =         5.2158 
-E_dihed  =         0.3144 E_impro  =         0.0000 E_vdwl   =       763.6391 
-E_coul   =     14715.5888 E_long   =    -19509.5075 Press    =      -574.3922 
-Volume   =     11146.0095 
-SHAKE stats (type/ave/delta) on step 1020000
-  2 1.09007 1.99796e-07
-  4 0.945063 0
-  5 1.00007 4.21883e-06
-  6 109.47 0.000365174
----------------- Step  1020000 ----- CPU =   3386.1100 (sec) ----------------
-TotEng   =     -3350.5375 KinEng   =       662.9614 Temp     =       306.0685 
-PotEng   =     -4013.4988 E_bond   =         0.5463 E_angle  =         6.3435 
-E_dihed  =         0.1099 E_impro  =         0.0000 E_vdwl   =       731.6794 
-E_coul   =     14758.8129 E_long   =    -19510.9908 Press    =      -734.9811 
-Volume   =     10855.2749 
-SHAKE stats (type/ave/delta) on step 1025000
-  2 1.09005 2.31076e-07
-  4 0.945044 0
-  5 1.00005 3.80861e-06
-  6 109.47 0.000393231
----------------- Step  1025000 ----- CPU =   3401.6039 (sec) ----------------
-TotEng   =     -3395.3307 KinEng   =       628.6265 Temp     =       290.2172 
-PotEng   =     -4023.9572 E_bond   =         0.7472 E_angle  =         4.9851 
-E_dihed  =         0.4958 E_impro  =         0.0000 E_vdwl   =       786.7499 
-E_coul   =     14697.2491 E_long   =    -19514.1843 Press    =       -10.5951 
-Volume   =     10927.9264 
-SHAKE stats (type/ave/delta) on step 1030000
-  2 1.08987 2.42999e-06
-  4 0.944886 0
-  5 0.99988 9.00768e-06
-  6 109.47 0.000771016
----------------- Step  1030000 ----- CPU =   3418.2726 (sec) ----------------
-TotEng   =     -3385.1096 KinEng   =       634.9682 Temp     =       293.1450 
-PotEng   =     -4020.0778 E_bond   =         4.0160 E_angle  =         3.7214 
-E_dihed  =         0.3793 E_impro  =         0.0000 E_vdwl   =       808.5473 
-E_coul   =     14674.9403 E_long   =    -19511.6820 Press    =       874.8254 
-Volume   =     10827.0301 
-SHAKE stats (type/ave/delta) on step 1035000
-  2 1.08997 1.5781e-07
-  4 0.944977 0
-  5 0.999977 3.45976e-06
-  6 109.47 0.000379373
----------------- Step  1035000 ----- CPU =   3434.9707 (sec) ----------------
-TotEng   =     -3370.4042 KinEng   =       637.6589 Temp     =       294.3872 
-PotEng   =     -4008.0630 E_bond   =         0.0328 E_angle  =         4.9668 
-E_dihed  =         1.1785 E_impro  =         0.0000 E_vdwl   =       811.8652 
-E_coul   =     14687.1655 E_long   =    -19513.2720 Press    =       825.7880 
-Volume   =     10991.5196 
-SHAKE stats (type/ave/delta) on step 1040000
-  2 1.08997 1.60545e-06
-  4 0.94497 0
-  5 0.999969 8.94629e-06
-  6 109.47 0.000773668
----------------- Step  1040000 ----- CPU =   3451.7768 (sec) ----------------
-TotEng   =     -3273.3047 KinEng   =       651.1038 Temp     =       300.5943 
-PotEng   =     -3924.4085 E_bond   =         0.5453 E_angle  =         4.5052 
-E_dihed  =         0.5444 E_impro  =         0.0000 E_vdwl   =       749.6801 
-E_coul   =     14833.3043 E_long   =    -19512.9878 Press    =       297.9410 
-Volume   =     10906.3162 
-SHAKE stats (type/ave/delta) on step 1045000
-  2 1.09001 2.19349e-06
-  4 0.945008 0
-  5 1.00001 7.50987e-06
-  6 109.47 0.000579381
----------------- Step  1045000 ----- CPU =   3468.5544 (sec) ----------------
-TotEng   =     -3384.9927 KinEng   =       668.3864 Temp     =       308.5731 
-PotEng   =     -4053.3791 E_bond   =         0.1935 E_angle  =         4.7901 
-E_dihed  =         0.4507 E_impro  =         0.0000 E_vdwl   =       808.6593 
-E_coul   =     14644.8784 E_long   =    -19512.3511 Press    =       567.8995 
-Volume   =     10785.0702 
-SHAKE stats (type/ave/delta) on step 1050000
-  2 1.08994 4.58257e-07
-  4 0.944945 0
-  5 0.999943 4.57333e-06
-  6 109.47 0.000389319
----------------- Step  1050000 ----- CPU =   3485.4475 (sec) ----------------
-TotEng   =     -3290.7460 KinEng   =       668.7356 Temp     =       308.7343 
-PotEng   =     -3959.4816 E_bond   =         0.0012 E_angle  =         4.7030 
-E_dihed  =         1.6461 E_impro  =         0.0000 E_vdwl   =       756.1983 
-E_coul   =     14789.1549 E_long   =    -19511.1851 Press    =       369.2330 
-Volume   =     10841.7662 
-SHAKE stats (type/ave/delta) on step 1055000
-  2 1.09002 1.4991e-06
-  4 0.945018 0
-  5 1.00002 1.4464e-05
-  6 109.47 0.000959715
----------------- Step  1055000 ----- CPU =   3502.3405 (sec) ----------------
-TotEng   =     -3404.7707 KinEng   =       605.0359 Temp     =       279.3261 
-PotEng   =     -4009.8066 E_bond   =         1.6947 E_angle  =         3.4620 
-E_dihed  =         2.1345 E_impro  =         0.0000 E_vdwl   =       715.0401 
-E_coul   =     14779.8242 E_long   =    -19511.9621 Press    =     -1290.5563 
-Volume   =     11092.7701 
-SHAKE stats (type/ave/delta) on step 1060000
-  2 1.09005 4.12738e-06
-  4 0.945045 0
-  5 1.00005 1.21373e-05
-  6 109.47 0.00098713
----------------- Step  1060000 ----- CPU =   3518.9431 (sec) ----------------
-TotEng   =     -3329.1773 KinEng   =       677.6316 Temp     =       312.8413 
-PotEng   =     -4006.8089 E_bond   =         0.3649 E_angle  =         2.1006 
-E_dihed  =         1.2618 E_impro  =         0.0000 E_vdwl   =       725.8102 
-E_coul   =     14773.6722 E_long   =    -19510.0186 Press    =      -906.7476 
-Volume   =     11011.4284 
-SHAKE stats (type/ave/delta) on step 1065000
-  2 1.09006 1.03187e-06
-  4 0.945048 0
-  5 1.00005 3.31028e-06
-  6 109.47 0.000355844
----------------- Step  1065000 ----- CPU =   3535.9057 (sec) ----------------
-TotEng   =     -3292.6828 KinEng   =       650.6679 Temp     =       300.3930 
-PotEng   =     -3943.3507 E_bond   =         0.4625 E_angle  =         4.2768 
-E_dihed  =         0.8814 E_impro  =         0.0000 E_vdwl   =       716.3830 
-E_coul   =     14846.3369 E_long   =    -19511.6912 Press    =      -853.1994 
-Volume   =     11202.1432 
-SHAKE stats (type/ave/delta) on step 1070000
-  2 1.09003 3.37427e-06
-  4 0.945024 0
-  5 1.00003 7.6831e-06
-  6 109.47 0.000731212
----------------- Step  1070000 ----- CPU =   3552.9009 (sec) ----------------
-TotEng   =     -3319.7073 KinEng   =       668.9811 Temp     =       308.8476 
-PotEng   =     -3988.6884 E_bond   =         1.9548 E_angle  =         2.7634 
-E_dihed  =         0.1550 E_impro  =         0.0000 E_vdwl   =       733.9441 
-E_coul   =     14783.3397 E_long   =    -19510.8454 Press    =     -1187.6705 
-Volume   =     11383.7823 
-SHAKE stats (type/ave/delta) on step 1075000
-  2 1.09006 1.07642e-06
-  4 0.945051 0
-  5 1.00006 8.48088e-06
-  6 109.47 0.000714341
----------------- Step  1075000 ----- CPU =   3569.8687 (sec) ----------------
-TotEng   =     -3348.8589 KinEng   =       638.1409 Temp     =       294.6097 
-PotEng   =     -3986.9998 E_bond   =         2.0618 E_angle  =         3.2974 
-E_dihed  =         1.1527 E_impro  =         0.0000 E_vdwl   =       803.1858 
-E_coul   =     14715.3468 E_long   =    -19512.0444 Press    =      1470.7082 
-Volume   =     10618.7968 
-SHAKE stats (type/ave/delta) on step 1080000
-  2 1.0899 6.19231e-07
-  4 0.944915 0
-  5 0.999911 5.20514e-06
-  6 109.47 0.000425038
----------------- Step  1080000 ----- CPU =   3587.0023 (sec) ----------------
-TotEng   =     -3401.3303 KinEng   =       620.9604 Temp     =       286.6780 
-PotEng   =     -4022.2907 E_bond   =         1.1706 E_angle  =         2.9925 
-E_dihed  =         0.7511 E_impro  =         0.0000 E_vdwl   =       795.6886 
-E_coul   =     14690.2436 E_long   =    -19513.1370 Press    =       105.1777 
-Volume   =     10996.2246 
-SHAKE stats (type/ave/delta) on step 1085000
-  2 1.09004 3.33896e-07
-  4 0.945038 0
-  5 1.00004 5.11649e-06
-  6 109.47 0.000400455
----------------- Step  1085000 ----- CPU =   3604.0217 (sec) ----------------
-TotEng   =     -3335.0161 KinEng   =       666.3077 Temp     =       307.6135 
-PotEng   =     -4001.3239 E_bond   =         0.3554 E_angle  =         4.0872 
-E_dihed  =         1.3659 E_impro  =         0.0000 E_vdwl   =       812.2099 
-E_coul   =     14692.6965 E_long   =    -19512.0389 Press    =      1247.2647 
-Volume   =     10769.9253 
-SHAKE stats (type/ave/delta) on step 1090000
-  2 1.08987 1.09507e-06
-  4 0.94489 0
-  5 0.999884 7.73473e-06
-  6 109.47 0.000528111
----------------- Step  1090000 ----- CPU =   3620.8152 (sec) ----------------
-TotEng   =     -3331.5335 KinEng   =       651.2197 Temp     =       300.6478 
-PotEng   =     -3982.7532 E_bond   =         0.0576 E_angle  =         7.6170 
-E_dihed  =         0.0793 E_impro  =         0.0000 E_vdwl   =       784.1530 
-E_coul   =     14738.3369 E_long   =    -19512.9970 Press    =       882.2250 
-Volume   =     10737.9327 
-SHAKE stats (type/ave/delta) on step 1095000
-  2 1.08998 1.93255e-07
-  4 0.944984 0
-  5 0.999984 4.84094e-06
-  6 109.47 0.000366625
----------------- Step  1095000 ----- CPU =   3637.5849 (sec) ----------------
-TotEng   =     -3364.2957 KinEng   =       627.1892 Temp     =       289.5536 
-PotEng   =     -3991.4848 E_bond   =         0.0046 E_angle  =         4.8962 
-E_dihed  =         0.2278 E_impro  =         0.0000 E_vdwl   =       709.5685 
-E_coul   =     14805.4921 E_long   =    -19511.6740 Press    =     -1181.7805 
-Volume   =     11016.1607 
-SHAKE stats (type/ave/delta) on step 1100000
-  2 1.09 4.43377e-07
-  4 0.944999 0
-  5 1 4.89195e-06
-  6 109.47 0.000452464
----------------- Step  1100000 ----- CPU =   3654.1992 (sec) ----------------
-TotEng   =     -3348.3353 KinEng   =       669.7173 Temp     =       309.1875 
-PotEng   =     -4018.0526 E_bond   =         0.1335 E_angle  =         4.0270 
-E_dihed  =         1.3650 E_impro  =         0.0000 E_vdwl   =       862.9679 
-E_coul   =     14622.5341 E_long   =    -19509.0801 Press    =      2033.3815 
-Volume   =     10776.6881 
-SHAKE stats (type/ave/delta) on step 1105000
-  2 1.08995 1.79439e-07
-  4 0.944955 0
-  5 0.999954 3.76963e-06
-  6 109.47 0.000369681
----------------- Step  1105000 ----- CPU =   3670.9045 (sec) ----------------
-TotEng   =     -3369.9315 KinEng   =       638.0375 Temp     =       294.5620 
-PotEng   =     -4007.9690 E_bond   =         0.9001 E_angle  =         2.9934 
-E_dihed  =         1.7704 E_impro  =         0.0000 E_vdwl   =       777.1987 
-E_coul   =     14719.4595 E_long   =    -19510.2910 Press    =       -26.5930 
-Volume   =     10954.1201 
-SHAKE stats (type/ave/delta) on step 1110000
-  2 1.08991 1.66546e-06
-  4 0.944924 0
-  5 0.99992 7.54965e-06
-  6 109.47 0.00113139
----------------- Step  1110000 ----- CPU =   3687.4875 (sec) ----------------
-TotEng   =     -3368.1646 KinEng   =       642.9638 Temp     =       296.8363 
-PotEng   =     -4011.1284 E_bond   =         0.2098 E_angle  =         3.3205 
-E_dihed  =         0.0687 E_impro  =         0.0000 E_vdwl   =       813.6299 
-E_coul   =     14684.9848 E_long   =    -19513.3421 Press    =       931.7420 
-Volume   =     10917.7804 
-SHAKE stats (type/ave/delta) on step 1115000
-  2 1.08995 4.6271e-07
-  4 0.944957 0
-  5 0.999956 3.65242e-06
-  6 109.47 0.000342351
----------------- Step  1115000 ----- CPU =   3704.4654 (sec) ----------------
-TotEng   =     -3288.3560 KinEng   =       693.0133 Temp     =       319.9426 
-PotEng   =     -3981.3693 E_bond   =         1.6834 E_angle  =         3.2836 
-E_dihed  =         0.5437 E_impro  =         0.0000 E_vdwl   =       778.0980 
-E_coul   =     14745.3961 E_long   =    -19510.3742 Press    =       406.3824 
-Volume   =     10990.9635 
-SHAKE stats (type/ave/delta) on step 1120000
-  2 1.08989 3.1009e-06
-  4 0.944904 0
-  5 0.999899 6.58029e-06
-  6 109.47 0.000524954
----------------- Step  1120000 ----- CPU =   3721.4808 (sec) ----------------
-TotEng   =     -3333.3587 KinEng   =       644.3053 Temp     =       297.4556 
-PotEng   =     -3977.6640 E_bond   =         0.6004 E_angle  =         3.2146 
-E_dihed  =         0.8077 E_impro  =         0.0000 E_vdwl   =       733.2917 
-E_coul   =     14797.7046 E_long   =    -19513.2830 Press    =      -623.4898 
-Volume   =     11089.1623 
-SHAKE stats (type/ave/delta) on step 1125000
-  2 1.08997 7.76801e-07
-  4 0.944976 0
-  5 0.999975 5.2992e-06
-  6 109.47 0.000779213
----------------- Step  1125000 ----- CPU =   3738.4739 (sec) ----------------
-TotEng   =     -3345.5193 KinEng   =       647.6602 Temp     =       299.0044 
-PotEng   =     -3993.1794 E_bond   =         0.2498 E_angle  =         3.7415 
-E_dihed  =         0.2248 E_impro  =         0.0000 E_vdwl   =       698.9968 
-E_coul   =     14814.8534 E_long   =    -19511.2457 Press    =     -1534.5977 
-Volume   =     11077.3247 
-SHAKE stats (type/ave/delta) on step 1130000
-  2 1.08993 1.16445e-06
-  4 0.944942 0
-  5 0.999939 5.37528e-06
-  6 109.47 0.000633395
----------------- Step  1130000 ----- CPU =   3753.7358 (sec) ----------------
-TotEng   =     -3372.4132 KinEng   =       635.0673 Temp     =       293.1907 
-PotEng   =     -4007.4805 E_bond   =         0.0849 E_angle  =         4.4872 
-E_dihed  =         0.6838 E_impro  =         0.0000 E_vdwl   =       781.5163 
-E_coul   =     14717.9534 E_long   =    -19512.2060 Press    =        33.2022 
-Volume   =     10933.4002 
-SHAKE stats (type/ave/delta) on step 1135000
-  2 1.08996 7.34625e-07
-  4 0.944962 8.88178e-16
-  5 0.999961 4.34625e-06
-  6 109.47 0.000392335
----------------- Step  1135000 ----- CPU =   3769.0756 (sec) ----------------
-TotEng   =     -3341.8544 KinEng   =       616.9470 Temp     =       284.8252 
-PotEng   =     -3958.8015 E_bond   =         0.9916 E_angle  =         2.4229 
-E_dihed  =         0.0135 E_impro  =         0.0000 E_vdwl   =       760.8255 
-E_coul   =     14786.3417 E_long   =    -19509.3967 Press    =      -608.2269 
-Volume   =     11360.6386 
-SHAKE stats (type/ave/delta) on step 1140000
-  2 1.09 1.05523e-06
-  4 0.945001 0
-  5 1 9.23361e-06
-  6 109.47 0.000869654
----------------- Step  1140000 ----- CPU =   3784.1045 (sec) ----------------
-TotEng   =     -3368.3961 KinEng   =       617.4675 Temp     =       285.0654 
-PotEng   =     -3985.8636 E_bond   =         0.0983 E_angle  =         2.0778 
-E_dihed  =         0.6955 E_impro  =         0.0000 E_vdwl   =       801.9431 
-E_coul   =     14720.4052 E_long   =    -19511.0834 Press    =       571.3322 
-Volume   =     11045.5558 
-SHAKE stats (type/ave/delta) on step 1145000
-  2 1.08994 9.65497e-07
-  4 0.944945 0
-  5 0.999942 6.25808e-06
-  6 109.47 0.000438534
----------------- Step  1145000 ----- CPU =   3799.1805 (sec) ----------------
-TotEng   =     -3373.0419 KinEng   =       632.0667 Temp     =       291.8054 
-PotEng   =     -4005.1086 E_bond   =         0.3375 E_angle  =         3.9502 
-E_dihed  =         1.0084 E_impro  =         0.0000 E_vdwl   =       771.4400 
-E_coul   =     14732.3274 E_long   =    -19514.1721 Press    =      -158.2400 
-Volume   =     11107.7545 
-SHAKE stats (type/ave/delta) on step 1150000
-  2 1.08999 5.131e-07
-  4 0.944992 1.88738e-15
-  5 0.999994 8.2536e-06
-  6 109.47 0.000709164
----------------- Step  1150000 ----- CPU =   3814.5104 (sec) ----------------
-TotEng   =     -3373.7755 KinEng   =       619.1284 Temp     =       285.8322 
-PotEng   =     -3992.9039 E_bond   =         1.0400 E_angle  =         5.6397 
-E_dihed  =         1.8905 E_impro  =         0.0000 E_vdwl   =       832.5430 
-E_coul   =     14679.2841 E_long   =    -19513.3012 Press    =      1300.7369 
-Volume   =     10896.3282 
-SHAKE stats (type/ave/delta) on step 1155000
-  2 1.08998 2.81731e-07
-  4 0.944983 0
-  5 0.999983 4.55541e-06
-  6 109.47 0.000406449
----------------- Step  1155000 ----- CPU =   3831.3486 (sec) ----------------
-TotEng   =     -3320.4402 KinEng   =       677.7773 Temp     =       312.9086 
-PotEng   =     -3998.2176 E_bond   =         0.0796 E_angle  =         4.4925 
-E_dihed  =         1.4804 E_impro  =         0.0000 E_vdwl   =       742.2807 
-E_coul   =     14765.2557 E_long   =    -19511.8065 Press    =      -378.9208 
-Volume   =     11024.5726 
-SHAKE stats (type/ave/delta) on step 1160000
-  2 1.08995 1.94504e-07
-  4 0.944956 0
-  5 0.999954 6.03031e-06
-  6 109.47 0.000557431
----------------- Step  1160000 ----- CPU =   3848.0473 (sec) ----------------
-TotEng   =     -3384.1420 KinEng   =       646.7366 Temp     =       298.5781 
-PotEng   =     -4030.8787 E_bond   =         1.2922 E_angle  =         3.6336 
-E_dihed  =         0.6642 E_impro  =         0.0000 E_vdwl   =       774.0262 
-E_coul   =     14703.1859 E_long   =    -19513.6807 Press    =      -449.3731 
-Volume   =     10984.3956 
-SHAKE stats (type/ave/delta) on step 1165000
-  2 1.09005 6.77899e-07
-  4 0.945047 0
-  5 1.00005 4.91017e-06
-  6 109.47 0.000419245
----------------- Step  1165000 ----- CPU =   3864.7027 (sec) ----------------
-TotEng   =     -3382.5485 KinEng   =       631.6326 Temp     =       291.6050 
-PotEng   =     -4014.1811 E_bond   =         0.8381 E_angle  =         3.4383 
-E_dihed  =         1.5109 E_impro  =         0.0000 E_vdwl   =       781.6965 
-E_coul   =     14706.9612 E_long   =    -19508.6261 Press    =       278.8786 
-Volume   =     10834.3641 
-SHAKE stats (type/ave/delta) on step 1170000
-  2 1.09004 4.84051e-06
-  4 0.945037 0
-  5 1.00004 1.02316e-05
-  6 109.47 0.00105991
----------------- Step  1170000 ----- CPU =   3881.4180 (sec) ----------------
-TotEng   =     -3311.9874 KinEng   =       686.2488 Temp     =       316.8196 
-PotEng   =     -3998.2361 E_bond   =         0.2613 E_angle  =         3.6137 
-E_dihed  =         0.1075 E_impro  =         0.0000 E_vdwl   =       806.5755 
-E_coul   =     14702.2188 E_long   =    -19511.0129 Press    =       761.1371 
-Volume   =     11144.5268 
-SHAKE stats (type/ave/delta) on step 1175000
-  2 1.08988 1.10829e-07
-  4 0.944897 0
-  5 0.999892 3.83384e-06
-  6 109.47 0.000410323
----------------- Step  1175000 ----- CPU =   3898.4202 (sec) ----------------
-TotEng   =     -3397.6386 KinEng   =       646.0376 Temp     =       298.2553 
-PotEng   =     -4043.6761 E_bond   =         0.9357 E_angle  =         3.4710 
-E_dihed  =         1.1700 E_impro  =         0.0000 E_vdwl   =       826.5833 
-E_coul   =     14635.1816 E_long   =    -19511.0179 Press    =       895.7734 
-Volume   =     10954.2095 
-SHAKE stats (type/ave/delta) on step 1180000
-  2 1.09002 7.4665e-08
-  4 0.945019 0
-  5 1.00002 3.60447e-06
-  6 109.47 0.00035227
----------------- Step  1180000 ----- CPU =   3914.9005 (sec) ----------------
-TotEng   =     -3392.0756 KinEng   =       624.6864 Temp     =       288.3982 
-PotEng   =     -4016.7620 E_bond   =         1.4624 E_angle  =         6.5574 
-E_dihed  =         0.5544 E_impro  =         0.0000 E_vdwl   =       789.9243 
-E_coul   =     14696.2613 E_long   =    -19511.5219 Press    =       240.8995 
-Volume   =     10941.4643 
-SHAKE stats (type/ave/delta) on step 1185000
-  2 1.08989 5.39783e-07
-  4 0.944907 0
-  5 0.999902 5.24482e-06
-  6 109.47 0.000510786
----------------- Step  1185000 ----- CPU =   3931.8123 (sec) ----------------
-TotEng   =     -3345.1798 KinEng   =       659.4803 Temp     =       304.4614 
-PotEng   =     -4004.6600 E_bond   =         2.3729 E_angle  =         3.0451 
-E_dihed  =         0.7623 E_impro  =         0.0000 E_vdwl   =       778.3638 
-E_coul   =     14718.5805 E_long   =    -19507.7847 Press    =      -246.8744 
-Volume   =     11054.9352 
-SHAKE stats (type/ave/delta) on step 1190000
-  2 1.09002 1.72864e-06
-  4 0.945016 0
-  5 1.00002 9.68487e-06
-  6 109.47 0.000661467
----------------- Step  1190000 ----- CPU =   3949.2462 (sec) ----------------
-TotEng   =     -3405.1588 KinEng   =       644.6273 Temp     =       297.6043 
-PotEng   =     -4049.7861 E_bond   =         1.2120 E_angle  =         4.0080 
-E_dihed  =         0.1205 E_impro  =         0.0000 E_vdwl   =       798.0915 
-E_coul   =     14661.4507 E_long   =    -19514.6688 Press    =       616.8582 
-Volume   =     10728.1553 
-SHAKE stats (type/ave/delta) on step 1195000
-  2 1.08994 1.49423e-08
-  4 0.944949 0
-  5 0.999947 3.33822e-06
-  6 109.47 0.000347507
----------------- Step  1195000 ----- CPU =   3966.2544 (sec) ----------------
-TotEng   =     -3283.1730 KinEng   =       690.2987 Temp     =       318.6893 
-PotEng   =     -3973.4717 E_bond   =         0.2421 E_angle  =         3.4023 
-E_dihed  =         0.2471 E_impro  =         0.0000 E_vdwl   =       716.8168 
-E_coul   =     14815.2863 E_long   =    -19509.4663 Press    =      -636.6806 
-Volume   =     10989.3255 
-SHAKE stats (type/ave/delta) on step 1200000
-  2 1.09 5.62928e-06
-  4 0.945 0
-  5 1 1.01931e-05
-  6 109.47 0.000924627
----------------- Step  1200000 ----- CPU =   3982.9274 (sec) ----------------
-TotEng   =     -3308.8549 KinEng   =       661.0150 Temp     =       305.1699 
-PotEng   =     -3969.8698 E_bond   =         0.2198 E_angle  =         3.3275 
-E_dihed  =         2.8080 E_impro  =         0.0000 E_vdwl   =       773.2927 
-E_coul   =     14761.0371 E_long   =    -19510.5549 Press    =       193.1085 
-Volume   =     10918.9355 
-SHAKE stats (type/ave/delta) on step 1205000
-  2 1.09 4.30655e-06
-  4 0.944999 0
-  5 0.999999 9.95687e-06
-  6 109.47 0.000722258
----------------- Step  1205000 ----- CPU =   3999.7566 (sec) ----------------
-TotEng   =     -3380.6383 KinEng   =       639.6126 Temp     =       295.2891 
-PotEng   =     -4020.2509 E_bond   =         0.1324 E_angle  =         1.5035 
-E_dihed  =         0.2375 E_impro  =         0.0000 E_vdwl   =       752.1792 
-E_coul   =     14738.3974 E_long   =    -19512.7009 Press    =      -862.2393 
-Volume   =     11148.9961 
-SHAKE stats (type/ave/delta) on step 1210000
-  2 1.09005 2.94467e-06
-  4 0.945046 0
-  5 1.00005 7.21542e-06
-  6 109.47 0.000662178
----------------- Step  1210000 ----- CPU =   4016.6558 (sec) ----------------
-TotEng   =     -3364.2416 KinEng   =       625.1513 Temp     =       288.6128 
-PotEng   =     -3989.3929 E_bond   =         1.0165 E_angle  =         2.4118 
-E_dihed  =         0.1444 E_impro  =         0.0000 E_vdwl   =       758.9397 
-E_coul   =     14760.5767 E_long   =    -19512.4820 Press    =      -239.7055 
-Volume   =     11008.1937 
-SHAKE stats (type/ave/delta) on step 1215000
-  2 1.08983 2.39807e-07
-  4 0.944849 0
-  5 0.999841 5.0137e-06
-  6 109.47 0.000436183
----------------- Step  1215000 ----- CPU =   4033.6234 (sec) ----------------
-TotEng   =     -3408.1003 KinEng   =       657.8813 Temp     =       303.7232 
-PotEng   =     -4065.9816 E_bond   =         0.6003 E_angle  =         2.9213 
-E_dihed  =         1.1005 E_impro  =         0.0000 E_vdwl   =       729.6357 
-E_coul   =     14712.1585 E_long   =    -19512.3980 Press    =     -1390.3027 
-Volume   =     11051.8268 
-SHAKE stats (type/ave/delta) on step 1220000
-  2 1.09003 1.83882e-06
-  4 0.945024 0
-  5 1.00003 1.06825e-05
-  6 109.47 0.00117741
----------------- Step  1220000 ----- CPU =   4050.6162 (sec) ----------------
-TotEng   =     -3328.7190 KinEng   =       683.9196 Temp     =       315.7443 
-PotEng   =     -4012.6386 E_bond   =         0.2421 E_angle  =         1.7851 
-E_dihed  =         0.2643 E_impro  =         0.0000 E_vdwl   =       772.6352 
-E_coul   =     14724.5487 E_long   =    -19512.1141 Press    =       285.2872 
-Volume   =     10856.8285 
-SHAKE stats (type/ave/delta) on step 1225000
-  2 1.08993 1.168e-06
-  4 0.944943 0
-  5 0.999941 5.14157e-06
-  6 109.47 0.000586277
----------------- Step  1225000 ----- CPU =   4067.5323 (sec) ----------------
-TotEng   =     -3305.1207 KinEng   =       665.0008 Temp     =       307.0101 
-PotEng   =     -3970.1215 E_bond   =         0.8073 E_angle  =         3.2496 
-E_dihed  =         0.8047 E_impro  =         0.0000 E_vdwl   =       715.2011 
-E_coul   =     14824.3346 E_long   =    -19514.5188 Press    =      -878.0762 
-Volume   =     10967.0153 
-SHAKE stats (type/ave/delta) on step 1230000
-  2 1.0899 5.26142e-07
-  4 0.944912 0
-  5 0.999908 4.20872e-06
-  6 109.47 0.000425138
----------------- Step  1230000 ----- CPU =   4084.7170 (sec) ----------------
-TotEng   =     -3352.9715 KinEng   =       655.9245 Temp     =       302.8198 
-PotEng   =     -4008.8959 E_bond   =         0.1280 E_angle  =         4.6325 
-E_dihed  =         0.3735 E_impro  =         0.0000 E_vdwl   =       783.6233 
-E_coul   =     14713.8541 E_long   =    -19511.5073 Press    =       392.2416 
-Volume   =     10901.1386 
-SHAKE stats (type/ave/delta) on step 1235000
-  2 1.09007 1.09587e-06
-  4 0.94506 1.22125e-15
-  5 1.00006 6.34984e-06
-  6 109.47 0.00055815
----------------- Step  1235000 ----- CPU =   4101.8286 (sec) ----------------
-TotEng   =     -3375.5771 KinEng   =       638.6807 Temp     =       294.8589 
-PotEng   =     -4014.2578 E_bond   =         0.9128 E_angle  =         2.4461 
-E_dihed  =         0.1050 E_impro  =         0.0000 E_vdwl   =       746.4149 
-E_coul   =     14745.2348 E_long   =    -19509.3714 Press    =      -753.5233 
-Volume   =     10922.3051 
-SHAKE stats (type/ave/delta) on step 1240000
-  2 1.09008 5.31575e-06
-  4 0.945068 0
-  5 1.00007 9.03351e-06
-  6 109.47 0.000771018
----------------- Step  1240000 ----- CPU =   4118.8085 (sec) ----------------
-TotEng   =     -3307.3720 KinEng   =       673.3710 Temp     =       310.8744 
-PotEng   =     -3980.7430 E_bond   =         0.5832 E_angle  =         1.3126 
-E_dihed  =         0.0459 E_impro  =         0.0000 E_vdwl   =       812.4842 
-E_coul   =     14713.9100 E_long   =    -19509.0790 Press    =       940.8002 
-Volume   =     11038.6618 
-SHAKE stats (type/ave/delta) on step 1245000
-  2 1.09005 2.22863e-06
-  4 0.945041 0
-  5 1.00004 1.08672e-05
-  6 109.47 0.000607471
----------------- Step  1245000 ----- CPU =   4135.3744 (sec) ----------------
-TotEng   =     -3329.2929 KinEng   =       650.1761 Temp     =       300.1660 
-PotEng   =     -3979.4690 E_bond   =         0.1792 E_angle  =         2.9720 
-E_dihed  =         1.2032 E_impro  =         0.0000 E_vdwl   =       782.8168 
-E_coul   =     14745.3584 E_long   =    -19511.9986 Press    =       357.8996 
-Volume   =     11034.5208 
-SHAKE stats (type/ave/delta) on step 1250000
-  2 1.09003 1.75233e-06
-  4 0.945026 0
-  5 1.00003 1.87382e-05
-  6 109.47 0.00240497
----------------- Step  1250000 ----- CPU =   4151.6819 (sec) ----------------
-TotEng   =     -3377.1064 KinEng   =       642.1419 Temp     =       296.4568 
-PotEng   =     -4019.2483 E_bond   =         0.2348 E_angle  =         2.6435 
-E_dihed  =         0.0900 E_impro  =         0.0000 E_vdwl   =       805.1487 
-E_coul   =     14686.0317 E_long   =    -19513.3970 Press    =       397.5666 
-Volume   =     11006.9292 
-SHAKE stats (type/ave/delta) on step 1255000
-  2 1.09014 3.96723e-08
-  4 0.945124 0
-  5 1.00013 3.76994e-06
-  6 109.47 0.000346836
----------------- Step  1255000 ----- CPU =   4166.5620 (sec) ----------------
-TotEng   =     -3330.0573 KinEng   =       650.1238 Temp     =       300.1418 
-PotEng   =     -3980.1811 E_bond   =         0.9421 E_angle  =         2.8057 
-E_dihed  =         1.9481 E_impro  =         0.0000 E_vdwl   =       794.8077 
-E_coul   =     14729.4919 E_long   =    -19510.1766 Press    =       369.7460 
-Volume   =     11173.8471 
-SHAKE stats (type/ave/delta) on step 1260000
-  2 1.08992 2.19627e-06
-  4 0.944927 0
-  5 0.999925 7.15442e-06
-  6 109.47 0.000713246
----------------- Step  1260000 ----- CPU =   4181.6751 (sec) ----------------
-TotEng   =     -3340.0391 KinEng   =       656.3663 Temp     =       303.0238 
-PotEng   =     -3996.4055 E_bond   =         0.3397 E_angle  =         4.7720 
-E_dihed  =         0.7802 E_impro  =         0.0000 E_vdwl   =       799.5178 
-E_coul   =     14712.6268 E_long   =    -19514.4420 Press    =       858.6152 
-Volume   =     10824.5699 
-SHAKE stats (type/ave/delta) on step 1265000
-  2 1.09001 6.50018e-07
-  4 0.945006 0
-  5 1.00001 8.16393e-06
-  6 109.47 0.000631302
----------------- Step  1265000 ----- CPU =   4196.9885 (sec) ----------------
-TotEng   =     -3317.4314 KinEng   =       692.5194 Temp     =       319.7145 
-PotEng   =     -4009.9507 E_bond   =         0.0599 E_angle  =         5.8964 
-E_dihed  =         1.5204 E_impro  =         0.0000 E_vdwl   =       696.2283 
-E_coul   =     14797.1459 E_long   =    -19510.8016 Press    =     -1180.5719 
-Volume   =     10843.3225 
-SHAKE stats (type/ave/delta) on step 1270000
-  2 1.09005 3.32452e-06
-  4 0.945041 0
-  5 1.00004 1.23018e-05
-  6 109.47 0.00132588
----------------- Step  1270000 ----- CPU =   4212.2533 (sec) ----------------
-TotEng   =     -3354.0268 KinEng   =       644.7746 Temp     =       297.6723 
-PotEng   =     -3998.8014 E_bond   =         0.2350 E_angle  =         3.7200 
-E_dihed  =         0.1696 E_impro  =         0.0000 E_vdwl   =       795.9048 
-E_coul   =     14713.7330 E_long   =    -19512.5638 Press    =       755.5971 
-Volume   =     10779.9053 
-SHAKE stats (type/ave/delta) on step 1275000
-  2 1.09012 1.22915e-06
-  4 0.945106 0
-  5 1.00011 4.27305e-06
-  6 109.47 0.000381594
----------------- Step  1275000 ----- CPU =   4227.4729 (sec) ----------------
-TotEng   =     -3339.5825 KinEng   =       663.3894 Temp     =       306.2662 
-PotEng   =     -4002.9719 E_bond   =         0.2896 E_angle  =         1.4150 
-E_dihed  =         0.1048 E_impro  =         0.0000 E_vdwl   =       762.9918 
-E_coul   =     14744.6096 E_long   =    -19512.3827 Press    =        51.3486 
-Volume   =     10876.8331 
-SHAKE stats (type/ave/delta) on step 1280000
-  2 1.08993 1.10275e-07
-  4 0.944938 0
-  5 0.999935 3.61685e-06
-  6 109.47 0.000349043
----------------- Step  1280000 ----- CPU =   4244.5302 (sec) ----------------
-TotEng   =     -3327.3115 KinEng   =       639.4149 Temp     =       295.1979 
-PotEng   =     -3966.7264 E_bond   =         0.8477 E_angle  =         4.1561 
-E_dihed  =         0.2279 E_impro  =         0.0000 E_vdwl   =       727.7035 
-E_coul   =     14809.3814 E_long   =    -19509.0429 Press    =      -539.7441 
-Volume   =     10932.8841 
-SHAKE stats (type/ave/delta) on step 1285000
-  2 1.08998 1.33599e-07
-  4 0.94498 0
-  5 0.999979 3.53295e-06
-  6 109.47 0.000381119
----------------- Step  1285000 ----- CPU =   4261.8270 (sec) ----------------
-TotEng   =     -3309.7965 KinEng   =       681.8449 Temp     =       314.7865 
-PotEng   =     -3991.6414 E_bond   =         0.4160 E_angle  =         3.3326 
-E_dihed  =         0.3573 E_impro  =         0.0000 E_vdwl   =       699.4438 
-E_coul   =     14815.9830 E_long   =    -19511.1742 Press    =     -1412.7923 
-Volume   =     11013.2291 
-SHAKE stats (type/ave/delta) on step 1290000
-  2 1.09007 5.1326e-07
-  4 0.94506 0
-  5 1.00006 8.5538e-06
-  6 109.47 0.000485333
----------------- Step  1290000 ----- CPU =   4279.0419 (sec) ----------------
-TotEng   =     -3286.5769 KinEng   =       651.0955 Temp     =       300.5905 
-PotEng   =     -3937.6724 E_bond   =         0.5045 E_angle  =         2.5481 
-E_dihed  =         1.2859 E_impro  =         0.0000 E_vdwl   =       744.1147 
-E_coul   =     14825.3852 E_long   =    -19511.5109 Press    =      -115.0227 
-Volume   =     11103.2531 
-SHAKE stats (type/ave/delta) on step 1295000
-  2 1.08984 9.5923e-07
-  4 0.94486 0
-  5 0.999851 4.201e-06
-  6 109.47 0.000424283
----------------- Step  1295000 ----- CPU =   4295.9445 (sec) ----------------
-TotEng   =     -3360.6946 KinEng   =       607.9673 Temp     =       280.6795 
-PotEng   =     -3968.6618 E_bond   =         0.0711 E_angle  =         2.1179 
-E_dihed  =         1.3436 E_impro  =         0.0000 E_vdwl   =       782.3572 
-E_coul   =     14757.2147 E_long   =    -19511.7664 Press    =       237.2891 
-Volume   =     10939.0622 
-SHAKE stats (type/ave/delta) on step 1300000
-  2 1.09 8.10765e-08
-  4 0.945 0
-  5 1 3.46997e-06
-  6 109.47 0.000328789
----------------- Step  1300000 ----- CPU =   4313.0608 (sec) ----------------
-TotEng   =     -3292.9692 KinEng   =       652.6199 Temp     =       301.2942 
-PotEng   =     -3945.5891 E_bond   =         0.0114 E_angle  =         4.0290 
-E_dihed  =         0.3009 E_impro  =         0.0000 E_vdwl   =       711.2669 
-E_coul   =     14847.0658 E_long   =    -19508.2631 Press    =      -937.9886 
-Volume   =     11111.8658 
-SHAKE stats (type/ave/delta) on step 1305000
-  2 1.08992 1.99337e-07
-  4 0.944929 1.55431e-15
-  5 0.999925 4.63987e-06
-  6 109.47 0.000447061
----------------- Step  1305000 ----- CPU =   4330.3516 (sec) ----------------
-TotEng   =     -3329.5120 KinEng   =       639.3403 Temp     =       295.1634 
-PotEng   =     -3968.8523 E_bond   =         0.5207 E_angle  =         3.2695 
-E_dihed  =         0.0771 E_impro  =         0.0000 E_vdwl   =       773.8483 
-E_coul   =     14766.5800 E_long   =    -19513.1478 Press    =       -62.8292 
-Volume   =     11190.0635 
-SHAKE stats (type/ave/delta) on step 1310000
-  2 1.08996 2.7475e-07
-  4 0.944966 0
-  5 0.999964 4.62268e-06
-  6 109.47 0.0003615
----------------- Step  1310000 ----- CPU =   4347.7385 (sec) ----------------
-TotEng   =     -3345.9710 KinEng   =       635.8105 Temp     =       293.5338 
-PotEng   =     -3981.7815 E_bond   =         0.0958 E_angle  =         6.7976 
-E_dihed  =         0.1157 E_impro  =         0.0000 E_vdwl   =       792.7906 
-E_coul   =     14731.6454 E_long   =    -19513.2265 Press    =       538.5291 
-Volume   =     11018.6303 
-SHAKE stats (type/ave/delta) on step 1315000
-  2 1.08994 8.09638e-07
-  4 0.944946 0
-  5 0.999944 4.06715e-06
-  6 109.47 0.000408182
----------------- Step  1315000 ----- CPU =   4364.7805 (sec) ----------------
-TotEng   =     -3249.2563 KinEng   =       667.4977 Temp     =       308.1628 
-PotEng   =     -3916.7540 E_bond   =         0.2753 E_angle  =         5.4248 
-E_dihed  =         0.1912 E_impro  =         0.0000 E_vdwl   =       743.4788 
-E_coul   =     14845.3627 E_long   =    -19511.4869 Press    =       398.7626 
-Volume   =     10941.3865 
-SHAKE stats (type/ave/delta) on step 1320000
-  2 1.09 2.49049e-07
-  4 0.945002 0
-  5 1 4.61368e-06
-  6 109.47 0.000476868
----------------- Step  1320000 ----- CPU =   4381.5448 (sec) ----------------
-TotEng   =     -3341.9017 KinEng   =       639.8268 Temp     =       295.3880 
-PotEng   =     -3981.7285 E_bond   =         1.4238 E_angle  =         4.5686 
-E_dihed  =         1.5789 E_impro  =         0.0000 E_vdwl   =       703.0048 
-E_coul   =     14820.1874 E_long   =    -19512.4919 Press    =     -1583.4236 
-Volume   =     11164.2960 
-SHAKE stats (type/ave/delta) on step 1325000
-  2 1.08996 1.64601e-06
-  4 0.944969 0
-  5 0.999969 1.19193e-05
-  6 109.47 0.000934042
----------------- Step  1325000 ----- CPU =   4398.0755 (sec) ----------------
-TotEng   =     -3312.6059 KinEng   =       680.6177 Temp     =       314.2199 
-PotEng   =     -3993.2236 E_bond   =         0.5983 E_angle  =         3.6581 
-E_dihed  =         1.3102 E_impro  =         0.0000 E_vdwl   =       810.0835 
-E_coul   =     14702.6151 E_long   =    -19511.4888 Press    =       542.9704 
-Volume   =     11001.0002 
-SHAKE stats (type/ave/delta) on step 1330000
-  2 1.09009 2.15071e-06
-  4 0.945078 0
-  5 1.00008 6.44079e-06
-  6 109.47 0.000484171
----------------- Step  1330000 ----- CPU =   4414.7991 (sec) ----------------
-TotEng   =     -3320.0241 KinEng   =       678.9788 Temp     =       313.4633 
-PotEng   =     -3999.0028 E_bond   =         0.4529 E_angle  =         1.6625 
-E_dihed  =         0.0884 E_impro  =         0.0000 E_vdwl   =       785.8691 
-E_coul   =     14725.7948 E_long   =    -19512.8705 Press    =       497.8118 
-Volume   =     10810.0197 
-SHAKE stats (type/ave/delta) on step 1335000
-  2 1.09002 5.11293e-07
-  4 0.945017 0
-  5 1.00002 7.00015e-06
-  6 109.47 0.000701367
----------------- Step  1335000 ----- CPU =   4431.5764 (sec) ----------------
-TotEng   =     -3346.6344 KinEng   =       628.6727 Temp     =       290.2385 
-PotEng   =     -3975.3071 E_bond   =         0.5108 E_angle  =         4.2151 
-E_dihed  =         1.5910 E_impro  =         0.0000 E_vdwl   =       765.2717 
-E_coul   =     14766.7463 E_long   =    -19513.6421 Press    =      -187.2133 
-Volume   =     11058.6043 
-SHAKE stats (type/ave/delta) on step 1340000
-  2 1.09013 2.01836e-07
-  4 0.945115 0
-  5 1.00012 4.20579e-06
-  6 109.47 0.000384135
----------------- Step  1340000 ----- CPU =   4447.9709 (sec) ----------------
-TotEng   =     -3379.6473 KinEng   =       667.1140 Temp     =       307.9857 
-PotEng   =     -4046.7613 E_bond   =         0.5782 E_angle  =         5.1320 
-E_dihed  =         0.3365 E_impro  =         0.0000 E_vdwl   =       746.0514 
-E_coul   =     14713.8993 E_long   =    -19512.7587 Press    =     -1040.7709 
-Volume   =     11032.1502 
-SHAKE stats (type/ave/delta) on step 1345000
-  2 1.09007 1.28196e-06
-  4 0.945057 0
-  5 1.00006 1.67316e-05
-  6 109.47 0.00133545
----------------- Step  1345000 ----- CPU =   4465.2698 (sec) ----------------
-TotEng   =     -3343.7795 KinEng   =       648.6506 Temp     =       299.4617 
-PotEng   =     -3992.4301 E_bond   =         0.1684 E_angle  =         1.6593 
-E_dihed  =         0.4351 E_impro  =         0.0000 E_vdwl   =       737.0015 
-E_coul   =     14778.8537 E_long   =    -19510.5481 Press    =      -648.6633 
-Volume   =     11012.2338 
-SHAKE stats (type/ave/delta) on step 1350000
-  2 1.08994 1.49856e-06
-  4 0.944946 0
-  5 0.999943 7.90197e-06
-  6 109.47 0.000648912
----------------- Step  1350000 ----- CPU =   4481.8588 (sec) ----------------
-TotEng   =     -3335.5277 KinEng   =       656.5740 Temp     =       303.1197 
-PotEng   =     -3992.1016 E_bond   =         0.4678 E_angle  =         3.2575 
-E_dihed  =         0.6200 E_impro  =         0.0000 E_vdwl   =       804.2716 
-E_coul   =     14711.4991 E_long   =    -19512.2175 Press    =       887.8891 
-Volume   =     10938.6673 
-SHAKE stats (type/ave/delta) on step 1355000
-  2 1.08988 1.26019e-07
-  4 0.944895 0
-  5 0.99989 4.2558e-06
-  6 109.47 0.000375147
----------------- Step  1355000 ----- CPU =   4498.5783 (sec) ----------------
-TotEng   =     -3274.7270 KinEng   =       645.3893 Temp     =       297.9560 
-PotEng   =     -3920.1163 E_bond   =         0.5614 E_angle  =         1.7896 
-E_dihed  =         1.1020 E_impro  =         0.0000 E_vdwl   =       762.4661 
-E_coul   =     14826.1755 E_long   =    -19512.2109 Press    =       475.7372 
-Volume   =     10999.0791 
-SHAKE stats (type/ave/delta) on step 1360000
-  2 1.09002 2.07039e-06
-  4 0.945014 0
-  5 1.00002 5.22601e-06
-  6 109.47 0.000569496
----------------- Step  1360000 ----- CPU =   4515.5054 (sec) ----------------
-TotEng   =     -3336.4621 KinEng   =       630.7791 Temp     =       291.2110 
-PotEng   =     -3967.2412 E_bond   =         0.5600 E_angle  =         2.6657 
-E_dihed  =         0.6278 E_impro  =         0.0000 E_vdwl   =       750.9996 
-E_coul   =     14790.6575 E_long   =    -19512.7517 Press    =      -529.0266 
-Volume   =     11257.8501 
-SHAKE stats (type/ave/delta) on step 1365000
-  2 1.08991 2.37986e-06
-  4 0.944919 0
-  5 0.999916 6.11161e-06
-  6 109.47 0.000629377
----------------- Step  1365000 ----- CPU =   4532.4707 (sec) ----------------
-TotEng   =     -3371.2948 KinEng   =       640.6440 Temp     =       295.7653 
-PotEng   =     -4011.9389 E_bond   =         0.2083 E_angle  =         2.2509 
-E_dihed  =         0.6433 E_impro  =         0.0000 E_vdwl   =       771.5768 
-E_coul   =     14724.9144 E_long   =    -19511.5326 Press    =      -163.9446 
-Volume   =     11037.3395 
-SHAKE stats (type/ave/delta) on step 1370000
-  2 1.09004 2.09123e-07
-  4 0.945033 0
-  5 1.00004 3.72823e-06
-  6 109.47 0.000395174
----------------- Step  1370000 ----- CPU =   4549.3568 (sec) ----------------
-TotEng   =     -3371.1083 KinEng   =       637.4177 Temp     =       294.2758 
-PotEng   =     -4008.5260 E_bond   =         0.5209 E_angle  =         2.5176 
-E_dihed  =         1.7553 E_impro  =         0.0000 E_vdwl   =       787.5859 
-E_coul   =     14709.7804 E_long   =    -19510.6861 Press    =       473.6130 
-Volume   =     10909.3442 
-SHAKE stats (type/ave/delta) on step 1375000
-  2 1.08993 2.94153e-06
-  4 0.94494 0
-  5 0.999938 1.03332e-05
-  6 109.47 0.00128791
----------------- Step  1375000 ----- CPU =   4566.1073 (sec) ----------------
-TotEng   =     -3376.3117 KinEng   =       627.3979 Temp     =       289.6500 
-PotEng   =     -4003.7095 E_bond   =         1.0980 E_angle  =         2.8043 
-E_dihed  =         2.1035 E_impro  =         0.0000 E_vdwl   =       724.4394 
-E_coul   =     14777.4704 E_long   =    -19511.6251 Press    =      -573.2851 
-Volume   =     10849.4711 
-SHAKE stats (type/ave/delta) on step 1380000
-  2 1.09002 1.07135e-06
-  4 0.945018 0
-  5 1.00002 8.43701e-06
-  6 109.47 0.000660947
----------------- Step  1380000 ----- CPU =   4581.5782 (sec) ----------------
-TotEng   =     -3305.0042 KinEng   =       664.6208 Temp     =       306.8346 
-PotEng   =     -3969.6249 E_bond   =         0.2277 E_angle  =         3.5079 
-E_dihed  =         1.9744 E_impro  =         0.0000 E_vdwl   =       798.6114 
-E_coul   =     14739.7758 E_long   =    -19513.7221 Press    =       633.0909 
-Volume   =     11138.7893 
-SHAKE stats (type/ave/delta) on step 1385000
-  2 1.09011 1.81331e-08
-  4 0.945095 0
-  5 1.0001 3.51298e-06
-  6 109.47 0.000352294
----------------- Step  1385000 ----- CPU =   4597.6372 (sec) ----------------
-TotEng   =     -3336.5212 KinEng   =       655.6242 Temp     =       302.6812 
-PotEng   =     -3992.1453 E_bond   =         0.1235 E_angle  =         4.9787 
-E_dihed  =         0.4289 E_impro  =         0.0000 E_vdwl   =       722.7586 
-E_coul   =     14791.9395 E_long   =    -19512.3745 Press    =      -976.7929 
-Volume   =     11060.4769 
-SHAKE stats (type/ave/delta) on step 1390000
-  2 1.08994 5.10765e-07
-  4 0.94495 0
-  5 0.999948 4.40646e-06
-  6 109.47 0.00037591
----------------- Step  1390000 ----- CPU =   4613.3327 (sec) ----------------
-TotEng   =     -3360.9543 KinEng   =       637.1477 Temp     =       294.1512 
-PotEng   =     -3998.1020 E_bond   =         1.1549 E_angle  =         3.1026 
-E_dihed  =         0.5695 E_impro  =         0.0000 E_vdwl   =       845.1154 
-E_coul   =     14663.3461 E_long   =    -19511.3905 Press    =      1001.8318 
-Volume   =     11140.8267 
-SHAKE stats (type/ave/delta) on step 1395000
-  2 1.09004 1.0946e-06
-  4 0.945035 0
-  5 1.00004 5.15001e-06
-  6 109.47 0.000470357
----------------- Step  1395000 ----- CPU =   4629.4712 (sec) ----------------
-TotEng   =     -3419.0157 KinEng   =       617.7439 Temp     =       285.1931 
-PotEng   =     -4036.7597 E_bond   =         2.0720 E_angle  =         3.3480 
-E_dihed  =         0.6107 E_impro  =         0.0000 E_vdwl   =       805.6505 
-E_coul   =     14658.9929 E_long   =    -19507.4339 Press    =        34.8216 
-Volume   =     11276.8955 
-SHAKE stats (type/ave/delta) on step 1400000
-  2 1.08997 2.28824e-06
-  4 0.944976 0
-  5 0.999974 8.33078e-06
-  6 109.47 0.000972715
----------------- Step  1400000 ----- CPU =   4644.8923 (sec) ----------------
-TotEng   =     -3363.0783 KinEng   =       640.6159 Temp     =       295.7523 
-PotEng   =     -4003.6942 E_bond   =         0.1921 E_angle  =         6.4768 
-E_dihed  =         0.4797 E_impro  =         0.0000 E_vdwl   =       821.9320 
-E_coul   =     14679.4333 E_long   =    -19512.2081 Press    =      1241.4700 
-Volume   =     10854.3208 
-SHAKE stats (type/ave/delta) on step 1405000
-  2 1.08997 1.04288e-06
-  4 0.94497 0
-  5 0.999969 4.28725e-06
-  6 109.47 0.000412047
----------------- Step  1405000 ----- CPU =   4661.2498 (sec) ----------------
-TotEng   =     -3315.5194 KinEng   =       684.1495 Temp     =       315.8504 
-PotEng   =     -3999.6689 E_bond   =         0.3572 E_angle  =         4.6211 
-E_dihed  =         1.3301 E_impro  =         0.0000 E_vdwl   =       798.0987 
-E_coul   =     14707.4291 E_long   =    -19511.5052 Press    =       859.0172 
-Volume   =     10826.2554 
-SHAKE stats (type/ave/delta) on step 1410000
-  2 1.09003 2.00879e-06
-  4 0.945026 0
-  5 1.00003 4.59575e-06
-  6 109.47 0.000519838
----------------- Step  1410000 ----- CPU =   4678.3209 (sec) ----------------
-TotEng   =     -3404.7531 KinEng   =       642.6307 Temp     =       296.6825 
-PotEng   =     -4047.3838 E_bond   =         0.4631 E_angle  =         3.1914 
-E_dihed  =         0.2133 E_impro  =         0.0000 E_vdwl   =       794.9710 
-E_coul   =     14666.2760 E_long   =    -19512.4986 Press    =       100.5795 
-Volume   =     10968.4983 
-SHAKE stats (type/ave/delta) on step 1415000
-  2 1.08999 1.64442e-06
-  4 0.944993 0
-  5 0.999993 5.80841e-06
-  6 109.47 0.00038092
----------------- Step  1415000 ----- CPU =   4695.4253 (sec) ----------------
-TotEng   =     -3345.7258 KinEng   =       632.4381 Temp     =       291.9769 
-PotEng   =     -3978.1639 E_bond   =         1.0650 E_angle  =         2.9360 
-E_dihed  =         1.5773 E_impro  =         0.0000 E_vdwl   =       685.8524 
-E_coul   =     14841.6432 E_long   =    -19511.2378 Press    =     -1706.1382 
-Volume   =     11079.7242 
-SHAKE stats (type/ave/delta) on step 1420000
-  2 1.09001 5.50219e-07
-  4 0.945009 0
-  5 1.00001 4.98462e-06
-  6 109.47 0.000451165
----------------- Step  1420000 ----- CPU =   4712.6024 (sec) ----------------
-TotEng   =     -3344.9999 KinEng   =       647.7443 Temp     =       299.0433 
-PotEng   =     -3992.7442 E_bond   =         0.0642 E_angle  =         4.6223 
-E_dihed  =         0.2127 E_impro  =         0.0000 E_vdwl   =       753.9884 
-E_coul   =     14758.5738 E_long   =    -19510.2056 Press    =      -289.0799 
-Volume   =     11004.3737 
-SHAKE stats (type/ave/delta) on step 1425000
-  2 1.09003 1.80726e-06
-  4 0.945025 0
-  5 1.00003 6.13671e-06
-  6 109.47 0.000527727
----------------- Step  1425000 ----- CPU =   4729.7382 (sec) ----------------
-TotEng   =     -3398.5093 KinEng   =       620.2411 Temp     =       286.3459 
-PotEng   =     -4018.7505 E_bond   =         0.0324 E_angle  =         2.8965 
-E_dihed  =         0.3318 E_impro  =         0.0000 E_vdwl   =       770.5055 
-E_coul   =     14718.5696 E_long   =    -19511.0862 Press    =      -561.3880 
-Volume   =     11186.0265 
-SHAKE stats (type/ave/delta) on step 1430000
-  2 1.09003 8.6165e-07
-  4 0.945029 7.77156e-16
-  5 1.00003 5.7192e-06
-  6 109.47 0.000526035
----------------- Step  1430000 ----- CPU =   4746.8009 (sec) ----------------
-TotEng   =     -3356.6903 KinEng   =       669.6625 Temp     =       309.1622 
-PotEng   =     -4026.3527 E_bond   =         0.0916 E_angle  =         2.4124 
-E_dihed  =         0.2874 E_impro  =         0.0000 E_vdwl   =       732.1952 
-E_coul   =     14748.5595 E_long   =    -19509.8988 Press    =      -595.0717 
-Volume   =     10785.5005 
-SHAKE stats (type/ave/delta) on step 1435000
-  2 1.09 1.42764e-06
-  4 0.944999 0
-  5 0.999999 6.64548e-06
-  6 109.47 0.000503661
----------------- Step  1435000 ----- CPU =   4763.6879 (sec) ----------------
-TotEng   =     -3345.4282 KinEng   =       670.1845 Temp     =       309.4032 
-PotEng   =     -4015.6127 E_bond   =         0.0599 E_angle  =         3.5726 
-E_dihed  =         1.4346 E_impro  =         0.0000 E_vdwl   =       760.5222 
-E_coul   =     14729.8810 E_long   =    -19511.0831 Press    =      -600.7473 
-Volume   =     11189.1967 
-SHAKE stats (type/ave/delta) on step 1440000
-  2 1.09004 3.7609e-06
-  4 0.945031 0
-  5 1.00003 1.47746e-05
-  6 109.47 0.001204
----------------- Step  1440000 ----- CPU =   4780.8780 (sec) ----------------
-TotEng   =     -3341.7076 KinEng   =       656.7635 Temp     =       303.2072 
-PotEng   =     -3998.4711 E_bond   =         0.1697 E_angle  =         4.2483 
-E_dihed  =         0.1342 E_impro  =         0.0000 E_vdwl   =       771.6964 
-E_coul   =     14735.6977 E_long   =    -19510.4174 Press    =      -191.5527 
-Volume   =     11119.0557 
-SHAKE stats (type/ave/delta) on step 1445000
-  2 1.08999 1.07887e-06
-  4 0.944994 0
-  5 0.999994 5.31636e-06
-  6 109.47 0.000479929
----------------- Step  1445000 ----- CPU =   4798.0940 (sec) ----------------
-TotEng   =     -3371.1122 KinEng   =       665.2115 Temp     =       307.1074 
-PotEng   =     -4036.3237 E_bond   =         0.3103 E_angle  =         4.5777 
-E_dihed  =         0.9364 E_impro  =         0.0000 E_vdwl   =       762.2858 
-E_coul   =     14708.5166 E_long   =    -19512.9506 Press    =      -828.3593 
-Volume   =     11248.2110 
-SHAKE stats (type/ave/delta) on step 1450000
-  2 1.09 2.67007e-06
-  4 0.945005 0
-  5 1.00001 6.90451e-06
-  6 109.47 0.000819737
----------------- Step  1450000 ----- CPU =   4815.4791 (sec) ----------------
-TotEng   =     -3308.0790 KinEng   =       665.5100 Temp     =       307.2452 
-PotEng   =     -3973.5891 E_bond   =         0.3670 E_angle  =         4.5005 
-E_dihed  =         0.3938 E_impro  =         0.0000 E_vdwl   =       764.8526 
-E_coul   =     14766.5780 E_long   =    -19510.2810 Press    =       533.9428 
-Volume   =     10839.2006 
-SHAKE stats (type/ave/delta) on step 1455000
-  2 1.09003 5.61628e-07
-  4 0.945028 0
-  5 1.00003 5.76872e-06
-  6 109.47 0.000836016
----------------- Step  1455000 ----- CPU =   4832.8040 (sec) ----------------
-TotEng   =     -3297.2017 KinEng   =       653.9874 Temp     =       301.9255 
-PotEng   =     -3951.1890 E_bond   =         0.6270 E_angle  =         3.4857 
-E_dihed  =         0.3373 E_impro  =         0.0000 E_vdwl   =       792.5570 
-E_coul   =     14763.6925 E_long   =    -19511.8885 Press    =       951.0951 
-Volume   =     10953.7259 
-SHAKE stats (type/ave/delta) on step 1460000
-  2 1.08993 2.94603e-07
-  4 0.944936 0
-  5 0.999933 6.06437e-06
-  6 109.47 0.000530265
----------------- Step  1460000 ----- CPU =   4849.6527 (sec) ----------------
-TotEng   =     -3331.7842 KinEng   =       661.7823 Temp     =       305.5242 
-PotEng   =     -3993.5664 E_bond   =         0.6018 E_angle  =         5.2940 
-E_dihed  =         0.8517 E_impro  =         0.0000 E_vdwl   =       735.2476 
-E_coul   =     14774.7236 E_long   =    -19510.2851 Press    =      -562.3979 
-Volume   =     10970.4133 
-SHAKE stats (type/ave/delta) on step 1465000
-  2 1.09004 3.18131e-06
-  4 0.945036 0
-  5 1.00004 1.80921e-05
-  6 109.47 0.00120323
----------------- Step  1465000 ----- CPU =   4867.3160 (sec) ----------------
-TotEng   =     -3298.3576 KinEng   =       668.0210 Temp     =       308.4044 
-PotEng   =     -3966.3786 E_bond   =         0.4990 E_angle  =         2.6659 
-E_dihed  =         0.0362 E_impro  =         0.0000 E_vdwl   =       707.4518 
-E_coul   =     14835.8719 E_long   =    -19512.9033 Press    =      -435.1963 
-Volume   =     10795.1483 
-SHAKE stats (type/ave/delta) on step 1470000
-  2 1.09004 2.53524e-07
-  4 0.945034 0
-  5 1.00004 4.38356e-06
-  6 109.47 0.00035154
----------------- Step  1470000 ----- CPU =   4884.6512 (sec) ----------------
-TotEng   =     -3364.9706 KinEng   =       678.2042 Temp     =       313.1057 
-PotEng   =     -4043.1749 E_bond   =         0.1380 E_angle  =         3.3396 
-E_dihed  =         3.6290 E_impro  =         0.0000 E_vdwl   =       785.3865 
-E_coul   =     14676.1706 E_long   =    -19511.8387 Press    =        23.5872 
-Volume   =     10886.5849 
-SHAKE stats (type/ave/delta) on step 1475000
-  2 1.08999 1.77067e-06
-  4 0.944989 0
-  5 0.99999 8.82264e-06
-  6 109.47 0.000814072
----------------- Step  1475000 ----- CPU =   4902.0756 (sec) ----------------
-TotEng   =     -3330.0737 KinEng   =       661.5195 Temp     =       305.4029 
-PotEng   =     -3991.5932 E_bond   =         1.3434 E_angle  =         4.5130 
-E_dihed  =         1.0185 E_impro  =         0.0000 E_vdwl   =       776.5688 
-E_coul   =     14735.4676 E_long   =    -19510.5045 Press    =       354.3796 
-Volume   =     11018.4910 
-SHAKE stats (type/ave/delta) on step 1480000
-  2 1.09002 2.23011e-06
-  4 0.945016 0
-  5 1.00002 1.10681e-05
-  6 109.47 0.00106556
----------------- Step  1480000 ----- CPU =   4919.1346 (sec) ----------------
-TotEng   =     -3387.1743 KinEng   =       644.1622 Temp     =       297.3896 
-PotEng   =     -4031.3365 E_bond   =         0.5999 E_angle  =         4.7436 
-E_dihed  =         0.1400 E_impro  =         0.0000 E_vdwl   =       766.0203 
-E_coul   =     14706.2320 E_long   =    -19509.0722 Press    =      -100.0568 
-Volume   =     10844.5646 
-SHAKE stats (type/ave/delta) on step 1485000
-  2 1.09004 3.32366e-06
-  4 0.945036 0
-  5 1.00004 8.15329e-06
-  6 109.47 0.000672061
----------------- Step  1485000 ----- CPU =   4936.2411 (sec) ----------------
-TotEng   =     -3347.3696 KinEng   =       652.9891 Temp     =       301.4647 
-PotEng   =     -4000.3587 E_bond   =         0.5612 E_angle  =         3.6763 
-E_dihed  =         0.7914 E_impro  =         0.0000 E_vdwl   =       800.8070 
-E_coul   =     14705.1478 E_long   =    -19511.3424 Press    =       711.9240 
-Volume   =     10890.2181 
-SHAKE stats (type/ave/delta) on step 1490000
-  2 1.09008 1.10374e-06
-  4 0.945069 0
-  5 1.00007 8.40975e-06
-  6 109.47 0.000710973
----------------- Step  1490000 ----- CPU =   4953.6271 (sec) ----------------
-TotEng   =     -3330.0096 KinEng   =       673.4195 Temp     =       310.8967 
-PotEng   =     -4003.4291 E_bond   =         0.7807 E_angle  =         5.7890 
-E_dihed  =         1.2407 E_impro  =         0.0000 E_vdwl   =       717.7929 
-E_coul   =     14782.8979 E_long   =    -19511.9303 Press    =     -1124.5857 
-Volume   =     11019.9101 
-SHAKE stats (type/ave/delta) on step 1495000
-  2 1.09 1.27613e-06
-  4 0.945004 0
-  5 1 8.03862e-06
-  6 109.47 0.000478975
----------------- Step  1495000 ----- CPU =   4971.0772 (sec) ----------------
-TotEng   =     -3340.4628 KinEng   =       689.0498 Temp     =       318.1127 
-PotEng   =     -4029.5126 E_bond   =         1.4426 E_angle  =         1.7661 
-E_dihed  =         0.4919 E_impro  =         0.0000 E_vdwl   =       807.7765 
-E_coul   =     14669.8743 E_long   =    -19510.8641 Press    =       705.7548 
-Volume   =     10785.2964 
-SHAKE stats (type/ave/delta) on step 1500000
-  2 1.09 2.6619e-07
-  4 0.945004 0
-  5 1 6.70489e-06
-  6 109.47 0.000606729
----------------- Step  1500000 ----- CPU =   4988.0746 (sec) ----------------
-TotEng   =     -3357.5716 KinEng   =       658.0766 Temp     =       303.8134 
-PotEng   =     -4015.6482 E_bond   =         0.0480 E_angle  =         4.5279 
-E_dihed  =         1.3284 E_impro  =         0.0000 E_vdwl   =       705.8331 
-E_coul   =     14784.2653 E_long   =    -19511.6509 Press    =     -1481.5557 
-Volume   =     11123.9014 
-SHAKE stats (type/ave/delta) on step 1505000
-  2 1.08993 4.56309e-07
-  4 0.944938 0
-  5 0.999935 3.86808e-06
-  6 109.47 0.000390133
----------------- Step  1505000 ----- CPU =   5004.1950 (sec) ----------------
-TotEng   =     -3326.6485 KinEng   =       624.5387 Temp     =       288.3300 
-PotEng   =     -3951.1873 E_bond   =         0.1192 E_angle  =         5.8887 
-E_dihed  =         1.4379 E_impro  =         0.0000 E_vdwl   =       762.2533 
-E_coul   =     14791.0006 E_long   =    -19511.8869 Press    =       138.7611 
-Volume   =     10956.6247 
-SHAKE stats (type/ave/delta) on step 1510000
-  2 1.09003 3.89446e-07
-  4 0.945024 0
-  5 1.00003 5.38752e-06
-  6 109.47 0.000575378
----------------- Step  1510000 ----- CPU =   5020.3084 (sec) ----------------
-TotEng   =     -3356.5624 KinEng   =       649.6104 Temp     =       299.9048 
-PotEng   =     -4006.1728 E_bond   =         0.4267 E_angle  =         3.2960 
-E_dihed  =         0.1167 E_impro  =         0.0000 E_vdwl   =       784.7261 
-E_coul   =     14717.7689 E_long   =    -19512.5072 Press    =       383.1598 
-Volume   =     10920.8748 
-SHAKE stats (type/ave/delta) on step 1515000
-  2 1.08986 5.79269e-07
-  4 0.944878 0
-  5 0.999872 4.34952e-06
-  6 109.47 0.000371935
----------------- Step  1515000 ----- CPU =   5036.3683 (sec) ----------------
-TotEng   =     -3311.4013 KinEng   =       672.9869 Temp     =       310.6970 
-PotEng   =     -3984.3882 E_bond   =         0.8598 E_angle  =         5.3212 
-E_dihed  =         1.3753 E_impro  =         0.0000 E_vdwl   =       771.2639 
-E_coul   =     14750.1950 E_long   =    -19513.4033 Press    =       354.2624 
-Volume   =     10826.0797 
-SHAKE stats (type/ave/delta) on step 1520000
-  2 1.08996 6.15353e-07
-  4 0.944965 0
-  5 0.999964 5.63646e-06
-  6 109.47 0.000490335
----------------- Step  1520000 ----- CPU =   5052.5286 (sec) ----------------
-TotEng   =     -3362.1391 KinEng   =       659.1127 Temp     =       304.2917 
-PotEng   =     -4021.2518 E_bond   =         0.1670 E_angle  =         4.4238 
-E_dihed  =         1.4245 E_impro  =         0.0000 E_vdwl   =       812.7367 
-E_coul   =     14670.8368 E_long   =    -19510.8406 Press    =      1038.5509 
-Volume   =     10805.5770 
-SHAKE stats (type/ave/delta) on step 1525000
-  2 1.08999 1.77472e-06
-  4 0.944992 0
-  5 0.999991 5.68833e-06
-  6 109.47 0.000519422
----------------- Step  1525000 ----- CPU =   5068.1042 (sec) ----------------
-TotEng   =     -3352.3694 KinEng   =       649.5328 Temp     =       299.8690 
-PotEng   =     -4001.9022 E_bond   =         0.3882 E_angle  =         7.2478 
-E_dihed  =         0.9159 E_impro  =         0.0000 E_vdwl   =       747.2542 
-E_coul   =     14752.7180 E_long   =    -19510.4263 Press    =      -258.7759 
-Volume   =     10896.2845 
-SHAKE stats (type/ave/delta) on step 1530000
-  2 1.08999 2.44445e-06
-  4 0.944992 0
-  5 0.999993 4.08206e-06
-  6 109.47 0.000514576
----------------- Step  1530000 ----- CPU =   5084.9562 (sec) ----------------
-TotEng   =     -3359.0809 KinEng   =       631.7198 Temp     =       291.6453 
-PotEng   =     -3990.8007 E_bond   =         0.3683 E_angle  =         4.5633 
-E_dihed  =         1.1730 E_impro  =         0.0000 E_vdwl   =       744.4486 
-E_coul   =     14769.6772 E_long   =    -19511.0311 Press    =      -499.9561 
-Volume   =     11140.8415 
-SHAKE stats (type/ave/delta) on step 1535000
-  2 1.08999 4.12738e-07
-  4 0.944994 0
-  5 0.999995 3.84578e-06
-  6 109.47 0.00036088
----------------- Step  1535000 ----- CPU =   5101.9893 (sec) ----------------
-TotEng   =     -3347.3954 KinEng   =       636.7839 Temp     =       293.9832 
-PotEng   =     -3984.1793 E_bond   =         2.2573 E_angle  =         2.3546 
-E_dihed  =         2.2874 E_impro  =         0.0000 E_vdwl   =       789.3181 
-E_coul   =     14731.6054 E_long   =    -19512.0021 Press    =       215.8477 
-Volume   =     10959.7521 
-SHAKE stats (type/ave/delta) on step 1540000
-  2 1.09005 2.12023e-06
-  4 0.945044 0
-  5 1.00005 8.88747e-06
-  6 109.47 0.000822795
----------------- Step  1540000 ----- CPU =   5118.5530 (sec) ----------------
-TotEng   =     -3321.0530 KinEng   =       668.9883 Temp     =       308.8510 
-PotEng   =     -3990.0412 E_bond   =         0.5671 E_angle  =         2.9386 
-E_dihed  =         0.1711 E_impro  =         0.0000 E_vdwl   =       776.9020 
-E_coul   =     14740.9206 E_long   =    -19511.5406 Press    =       159.0924 
-Volume   =     11096.1847 
-SHAKE stats (type/ave/delta) on step 1545000
-  2 1.08988 1.89029e-06
-  4 0.944895 0
-  5 0.99989 6.67236e-06
-  6 109.47 0.000724623
----------------- Step  1545000 ----- CPU =   5135.5796 (sec) ----------------
-TotEng   =     -3349.7184 KinEng   =       653.9314 Temp     =       301.8997 
-PotEng   =     -4003.6498 E_bond   =         0.0282 E_angle  =         2.3169 
-E_dihed  =         0.1166 E_impro  =         0.0000 E_vdwl   =       815.2879 
-E_coul   =     14690.3978 E_long   =    -19511.7973 Press    =       920.7949 
-Volume   =     10992.8621 
-SHAKE stats (type/ave/delta) on step 1550000
-  2 1.08996 2.27753e-06
-  4 0.944972 7.77156e-16
-  5 0.999966 9.54065e-06
-  6 109.47 0.000783414
----------------- Step  1550000 ----- CPU =   5152.9222 (sec) ----------------
-TotEng   =     -3329.6839 KinEng   =       655.3843 Temp     =       302.5704 
-PotEng   =     -3985.0682 E_bond   =         0.2091 E_angle  =         2.8091 
-E_dihed  =         0.0740 E_impro  =         0.0000 E_vdwl   =       762.6817 
-E_coul   =     14759.9800 E_long   =    -19510.8221 Press    =      -200.4377 
-Volume   =     11100.1570 
-SHAKE stats (type/ave/delta) on step 1555000
-  2 1.0901 6.56419e-07
-  4 0.945082 0
-  5 1.00009 5.8052e-06
-  6 109.47 0.000489048
----------------- Step  1555000 ----- CPU =   5170.5735 (sec) ----------------
-TotEng   =     -3314.6086 KinEng   =       645.2326 Temp     =       297.8837 
-PotEng   =     -3959.8412 E_bond   =         0.0367 E_angle  =         2.5868 
-E_dihed  =         0.7841 E_impro  =         0.0000 E_vdwl   =       812.2033 
-E_coul   =     14732.6057 E_long   =    -19508.0578 Press    =       548.9424 
-Volume   =     11241.3404 
-SHAKE stats (type/ave/delta) on step 1560000
-  2 1.0901 3.96821e-06
-  4 0.945086 0
-  5 1.00009 1.03107e-05
-  6 109.47 0.000651399
----------------- Step  1560000 ----- CPU =   5188.0340 (sec) ----------------
-TotEng   =     -3367.9175 KinEng   =       636.2696 Temp     =       293.7458 
-PotEng   =     -4004.1870 E_bond   =         0.1138 E_angle  =         4.4702 
-E_dihed  =         1.2103 E_impro  =         0.0000 E_vdwl   =       714.4289 
-E_coul   =     14787.2105 E_long   =    -19511.6206 Press    =     -1240.1552 
-Volume   =     11001.1893 
-SHAKE stats (type/ave/delta) on step 1565000
-  2 1.09006 7.0968e-07
-  4 0.945055 0
-  5 1.00006 6.13396e-06
-  6 109.47 0.000498819
----------------- Step  1565000 ----- CPU =   5205.0310 (sec) ----------------
-TotEng   =     -3394.4147 KinEng   =       648.1403 Temp     =       299.2261 
-PotEng   =     -4042.5550 E_bond   =         0.3180 E_angle  =         2.4041 
-E_dihed  =         1.0388 E_impro  =         0.0000 E_vdwl   =       811.7877 
-E_coul   =     14651.4709 E_long   =    -19509.5745 Press    =       835.1614 
-Volume   =     10763.1207 
-SHAKE stats (type/ave/delta) on step 1570000
-  2 1.08984 1.11103e-06
-  4 0.944863 0
-  5 0.999856 7.34246e-06
-  6 109.47 0.000685819
----------------- Step  1570000 ----- CPU =   5222.0938 (sec) ----------------
-TotEng   =     -3274.2840 KinEng   =       701.9707 Temp     =       324.0779 
-PotEng   =     -3976.2547 E_bond   =         0.3692 E_angle  =         6.2032 
-E_dihed  =         0.7305 E_impro  =         0.0000 E_vdwl   =       763.4079 
-E_coul   =     14764.7971 E_long   =    -19511.7627 Press    =       235.8734 
-Volume   =     10924.3217 
-SHAKE stats (type/ave/delta) on step 1575000
-  2 1.08994 6.37307e-06
-  4 0.94495 0
-  5 0.999948 1.52975e-05
-  6 109.47 0.00142953
----------------- Step  1575000 ----- CPU =   5239.5471 (sec) ----------------
-TotEng   =     -3359.6749 KinEng   =       633.2036 Temp     =       292.3303 
-PotEng   =     -3992.8785 E_bond   =         0.2324 E_angle  =         3.5638 
-E_dihed  =         0.0389 E_impro  =         0.0000 E_vdwl   =       728.4018 
-E_coul   =     14786.1559 E_long   =    -19511.2713 Press    =     -1080.7124 
-Volume   =     11154.6396 
-SHAKE stats (type/ave/delta) on step 1580000
-  2 1.08998 3.49438e-07
-  4 0.944982 0
-  5 0.999982 4.75616e-06
-  6 109.47 0.00041482
----------------- Step  1580000 ----- CPU =   5256.6838 (sec) ----------------
-TotEng   =     -3311.2834 KinEng   =       678.8945 Temp     =       313.4244 
-PotEng   =     -3990.1779 E_bond   =         1.0571 E_angle  =         3.8654 
-E_dihed  =         0.2461 E_impro  =         0.0000 E_vdwl   =       799.6578 
-E_coul   =     14714.6395 E_long   =    -19509.6438 Press    =       673.8405 
-Volume   =     11073.8422 
-SHAKE stats (type/ave/delta) on step 1585000
-  2 1.09006 1.81753e-06
-  4 0.945049 0
-  5 1.00005 1.1571e-05
-  6 109.47 0.000897374
----------------- Step  1585000 ----- CPU =   5273.5998 (sec) ----------------
-TotEng   =     -3288.1563 KinEng   =       673.2831 Temp     =       310.8337 
-PotEng   =     -3961.4394 E_bond   =         0.4066 E_angle  =         5.4528 
-E_dihed  =         0.4085 E_impro  =         0.0000 E_vdwl   =       720.8861 
-E_coul   =     14820.3724 E_long   =    -19508.9658 Press    =      -927.4179 
-Volume   =     11071.9948 
-SHAKE stats (type/ave/delta) on step 1590000
-  2 1.09006 6.25667e-08
-  4 0.945053 0
-  5 1.00006 3.71206e-06
-  6 109.47 0.000338569
----------------- Step  1590000 ----- CPU =   5290.2741 (sec) ----------------
-TotEng   =     -3268.5159 KinEng   =       669.1437 Temp     =       308.9227 
-PotEng   =     -3937.6596 E_bond   =         2.2356 E_angle  =         3.2959 
-E_dihed  =         1.6050 E_impro  =         0.0000 E_vdwl   =       728.6985 
-E_coul   =     14837.4876 E_long   =    -19510.9822 Press    =      -483.8740 
-Volume   =     10988.3789 
-SHAKE stats (type/ave/delta) on step 1595000
-  2 1.09005 2.90893e-06
-  4 0.945045 0
-  5 1.00005 1.08055e-05
-  6 109.47 0.000970603
----------------- Step  1595000 ----- CPU =   5307.3021 (sec) ----------------
-TotEng   =     -3415.5456 KinEng   =       630.2480 Temp     =       290.9658 
-PotEng   =     -4045.7935 E_bond   =         0.1341 E_angle  =         2.8348 
-E_dihed  =         0.3901 E_impro  =         0.0000 E_vdwl   =       718.6158 
-E_coul   =     14746.6582 E_long   =    -19514.4264 Press    =     -1474.4312 
-Volume   =     11005.0703 
-SHAKE stats (type/ave/delta) on step 1600000
-  2 1.08986 1.3146e-06
-  4 0.944879 0
-  5 0.999874 1.04078e-05
-  6 109.47 0.000854068
----------------- Step  1600000 ----- CPU =   5323.8757 (sec) ----------------
-TotEng   =     -3318.0703 KinEng   =       642.1582 Temp     =       296.4644 
-PotEng   =     -3960.2286 E_bond   =         1.0943 E_angle  =         3.9434 
-E_dihed  =         0.2616 E_impro  =         0.0000 E_vdwl   =       789.7179 
-E_coul   =     14754.9881 E_long   =    -19510.2338 Press    =       108.0960 
-Volume   =     11277.8324 
-SHAKE stats (type/ave/delta) on step 1605000
-  2 1.08995 7.13141e-07
-  4 0.944961 0
-  5 0.999958 4.44848e-06
-  6 109.47 0.000416084
----------------- Step  1605000 ----- CPU =   5340.6574 (sec) ----------------
-TotEng   =     -3354.4063 KinEng   =       645.9999 Temp     =       298.2380 
-PotEng   =     -4000.4062 E_bond   =         0.0353 E_angle  =         4.9333 
-E_dihed  =         1.1554 E_impro  =         0.0000 E_vdwl   =       805.6135 
-E_coul   =     14699.3875 E_long   =    -19511.5311 Press    =       677.9926 
-Volume   =     10990.9982 
-SHAKE stats (type/ave/delta) on step 1610000
-  2 1.09002 3.15144e-06
-  4 0.945022 0
-  5 1.00002 1.40003e-05
-  6 109.47 0.00128645
----------------- Step  1610000 ----- CPU =   5357.8596 (sec) ----------------
-TotEng   =     -3366.1967 KinEng   =       626.7723 Temp     =       289.3611 
-PotEng   =     -3992.9690 E_bond   =         0.0239 E_angle  =         4.1724 
-E_dihed  =         0.7622 E_impro  =         0.0000 E_vdwl   =       786.1754 
-E_coul   =     14725.9486 E_long   =    -19510.0515 Press    =       329.3927 
-Volume   =     10919.0335 
-SHAKE stats (type/ave/delta) on step 1615000
-  2 1.08994 3.28874e-06
-  4 0.94495 0
-  5 0.999947 9.23108e-06
-  6 109.47 0.00077618
----------------- Step  1615000 ----- CPU =   5374.4910 (sec) ----------------
-TotEng   =     -3366.5581 KinEng   =       649.5779 Temp     =       299.8898 
-PotEng   =     -4016.1360 E_bond   =         1.4314 E_angle  =         3.0221 
-E_dihed  =         0.5648 E_impro  =         0.0000 E_vdwl   =       795.0188 
-E_coul   =     14694.9165 E_long   =    -19511.0895 Press    =       158.7157 
-Volume   =     10969.5819 
-SHAKE stats (type/ave/delta) on step 1620000
-  2 1.09005 8.77982e-07
-  4 0.94504 0
-  5 1.00004 4.23366e-06
-  6 109.47 0.000414789
----------------- Step  1620000 ----- CPU =   5391.4870 (sec) ----------------
-TotEng   =     -3372.7346 KinEng   =       660.2807 Temp     =       304.8310 
-PotEng   =     -4033.0153 E_bond   =         0.3098 E_angle  =         5.9725 
-E_dihed  =         0.6560 E_impro  =         0.0000 E_vdwl   =       737.5920 
-E_coul   =     14736.4706 E_long   =    -19514.0162 Press    =      -808.4806 
-Volume   =     10887.7456 
-SHAKE stats (type/ave/delta) on step 1625000
-  2 1.08992 2.91545e-07
-  4 0.944932 0
-  5 0.999929 5.18996e-06
-  6 109.47 0.000404676
----------------- Step  1625000 ----- CPU =   5408.8613 (sec) ----------------
-TotEng   =     -3421.4745 KinEng   =       619.2858 Temp     =       285.9049 
-PotEng   =     -4040.7602 E_bond   =         0.7124 E_angle  =         6.5862 
-E_dihed  =         1.3782 E_impro  =         0.0000 E_vdwl   =       764.9103 
-E_coul   =     14697.7343 E_long   =    -19512.0816 Press    =       301.4357 
-Volume   =     10600.0727 
-SHAKE stats (type/ave/delta) on step 1630000
-  2 1.09003 3.36745e-06
-  4 0.945029 0
-  5 1.00003 1.4341e-05
-  6 109.47 0.000816005
----------------- Step  1630000 ----- CPU =   5425.0370 (sec) ----------------
-TotEng   =     -3332.7050 KinEng   =       669.6876 Temp     =       309.1738 
-PotEng   =     -4002.3927 E_bond   =         1.6760 E_angle  =         6.5830 
-E_dihed  =         0.7907 E_impro  =         0.0000 E_vdwl   =       809.4883 
-E_coul   =     14691.5002 E_long   =    -19512.4309 Press    =       718.1223 
-Volume   =     10987.8774 
-SHAKE stats (type/ave/delta) on step 1635000
-  2 1.08981 1.79623e-06
-  4 0.944839 0
-  5 0.999829 8.52723e-06
-  6 109.47 0.000823389
----------------- Step  1635000 ----- CPU =   5440.8359 (sec) ----------------
-TotEng   =     -3391.0752 KinEng   =       641.2008 Temp     =       296.0224 
-PotEng   =     -4032.2761 E_bond   =         0.3314 E_angle  =         5.2583 
-E_dihed  =         0.2201 E_impro  =         0.0000 E_vdwl   =       816.0251 
-E_coul   =     14655.8345 E_long   =    -19509.9454 Press    =       799.4655 
-Volume   =     10905.3135 
-SHAKE stats (type/ave/delta) on step 1640000
-  2 1.09001 9.03675e-07
-  4 0.945006 0
-  5 1.00001 4.87189e-06
-  6 109.47 0.000532824
----------------- Step  1640000 ----- CPU =   5456.8440 (sec) ----------------
-TotEng   =     -3352.0332 KinEng   =       638.8396 Temp     =       294.9323 
-PotEng   =     -3990.8728 E_bond   =         1.0321 E_angle  =         3.9937 
-E_dihed  =         0.7137 E_impro  =         0.0000 E_vdwl   =       799.3665 
-E_coul   =     14717.3254 E_long   =    -19513.3042 Press    =       543.2657 
-Volume   =     11013.9249 
-SHAKE stats (type/ave/delta) on step 1645000
-  2 1.09 1.52627e-06
-  4 0.945001 0
-  5 1 4.9211e-06
-  6 109.47 0.000492965
----------------- Step  1645000 ----- CPU =   5472.5780 (sec) ----------------
-TotEng   =     -3341.7694 KinEng   =       670.0589 Temp     =       309.3452 
-PotEng   =     -4011.8283 E_bond   =         0.4004 E_angle  =         4.0821 
-E_dihed  =         1.3736 E_impro  =         0.0000 E_vdwl   =       794.3560 
-E_coul   =     14702.6196 E_long   =    -19514.6601 Press    =       372.0511 
-Volume   =     10976.2991 
-SHAKE stats (type/ave/delta) on step 1650000
-  2 1.09002 1.43881e-06
-  4 0.945017 0
-  5 1.00002 7.48946e-06
-  6 109.47 0.000684706
----------------- Step  1650000 ----- CPU =   5488.3463 (sec) ----------------
-TotEng   =     -3292.1356 KinEng   =       674.4865 Temp     =       311.3893 
-PotEng   =     -3966.6221 E_bond   =         1.1335 E_angle  =         3.8953 
-E_dihed  =         0.9270 E_impro  =         0.0000 E_vdwl   =       750.1577 
-E_coul   =     14787.6687 E_long   =    -19510.4044 Press    =      -315.3220 
-Volume   =     11018.5450 
-SHAKE stats (type/ave/delta) on step 1655000
-  2 1.08998 7.49069e-07
-  4 0.944982 0
-  5 0.999982 4.52476e-06
-  6 109.47 0.000373337
----------------- Step  1655000 ----- CPU =   5505.2128 (sec) ----------------
-TotEng   =     -3318.0214 KinEng   =       663.7802 Temp     =       306.4466 
-PotEng   =     -3981.8016 E_bond   =         0.2145 E_angle  =         6.3681 
-E_dihed  =         0.4890 E_impro  =         0.0000 E_vdwl   =       807.8784 
-E_coul   =     14715.3390 E_long   =    -19512.0907 Press    =       872.1735 
-Volume   =     10850.1581 
-SHAKE stats (type/ave/delta) on step 1660000
-  2 1.08997 2.52895e-06
-  4 0.944972 0
-  5 0.999971 1.27576e-05
-  6 109.47 0.00087048
----------------- Step  1660000 ----- CPU =   5522.3006 (sec) ----------------
-TotEng   =     -3296.6427 KinEng   =       659.2938 Temp     =       304.3753 
-PotEng   =     -3955.9365 E_bond   =         0.2621 E_angle  =         4.7056 
-E_dihed  =         0.6596 E_impro  =         0.0000 E_vdwl   =       700.2381 
-E_coul   =     14851.3863 E_long   =    -19513.1882 Press    =     -1184.8399 
-Volume   =     11124.8522 
-SHAKE stats (type/ave/delta) on step 1665000
-  2 1.09001 3.26895e-06
-  4 0.945003 0
-  5 1 5.64206e-06
-  6 109.47 0.000634067
----------------- Step  1665000 ----- CPU =   5539.2308 (sec) ----------------
-TotEng   =     -3331.4338 KinEng   =       668.1690 Temp     =       308.4727 
-PotEng   =     -3999.6027 E_bond   =         1.1099 E_angle  =         5.1357 
-E_dihed  =         1.0282 E_impro  =         0.0000 E_vdwl   =       810.1013 
-E_coul   =     14695.7993 E_long   =    -19512.7772 Press    =       668.4926 
-Volume   =     10966.2894 
-SHAKE stats (type/ave/delta) on step 1670000
-  2 1.08996 1.5487e-06
-  4 0.944964 0
-  5 0.999962 5.97774e-06
-  6 109.47 0.000461667
----------------- Step  1670000 ----- CPU =   5555.9532 (sec) ----------------
-TotEng   =     -3322.7261 KinEng   =       647.4846 Temp     =       298.9234 
-PotEng   =     -3970.2108 E_bond   =         0.0501 E_angle  =         3.9012 
-E_dihed  =         1.2632 E_impro  =         0.0000 E_vdwl   =       744.7793 
-E_coul   =     14790.9451 E_long   =    -19511.1498 Press    =      -614.1045 
-Volume   =     11095.8640 
-SHAKE stats (type/ave/delta) on step 1675000
-  2 1.08999 7.26985e-07
-  4 0.944993 0
-  5 0.999993 4.23e-06
-  6 109.47 0.000369392
----------------- Step  1675000 ----- CPU =   5573.3791 (sec) ----------------
-TotEng   =     -3377.2793 KinEng   =       656.4698 Temp     =       303.0716 
-PotEng   =     -4033.7492 E_bond   =         1.3112 E_angle  =         4.1470 
-E_dihed  =         1.1318 E_impro  =         0.0000 E_vdwl   =       759.3931 
-E_coul   =     14710.1295 E_long   =    -19509.8619 Press    =      -295.0212 
-Volume   =     10756.2157 
-SHAKE stats (type/ave/delta) on step 1680000
-  2 1.08996 1.51042e-06
-  4 0.944968 0
-  5 0.999966 5.41613e-06
-  6 109.47 0.000564416
----------------- Step  1680000 ----- CPU =   5590.1872 (sec) ----------------
-TotEng   =     -3328.2173 KinEng   =       671.4419 Temp     =       309.9837 
-PotEng   =     -3999.6592 E_bond   =         0.1848 E_angle  =         3.9643 
-E_dihed  =         0.6865 E_impro  =         0.0000 E_vdwl   =       776.4096 
-E_coul   =     14729.2793 E_long   =    -19510.1838 Press    =       129.3956 
-Volume   =     11065.8052 
-SHAKE stats (type/ave/delta) on step 1685000
-  2 1.08991 2.07159e-06
-  4 0.944924 0
-  5 0.99992 5.45498e-06
-  6 109.47 0.000627154
----------------- Step  1685000 ----- CPU =   5607.4215 (sec) ----------------
-TotEng   =     -3352.5382 KinEng   =       644.0858 Temp     =       297.3543 
-PotEng   =     -3996.6240 E_bond   =         1.3998 E_angle  =         3.8947 
-E_dihed  =         0.8410 E_impro  =         0.0000 E_vdwl   =       773.3862 
-E_coul   =     14735.0214 E_long   =    -19511.1671 Press    =      -299.0852 
-Volume   =     11073.2521 
-SHAKE stats (type/ave/delta) on step 1690000
-  2 1.09009 1.59032e-06
-  4 0.945081 0
-  5 1.00009 1.13748e-05
-  6 109.47 0.000979151
----------------- Step  1690000 ----- CPU =   5624.3855 (sec) ----------------
-TotEng   =     -3332.6600 KinEng   =       668.2825 Temp     =       308.5251 
-PotEng   =     -4000.9425 E_bond   =         0.0630 E_angle  =         5.8055 
-E_dihed  =         0.4116 E_impro  =         0.0000 E_vdwl   =       739.3078 
-E_coul   =     14763.8278 E_long   =    -19510.3583 Press    =      -671.7009 
-Volume   =     10996.0940 
-SHAKE stats (type/ave/delta) on step 1695000
-  2 1.09008 5.2161e-07
-  4 0.945073 0
-  5 1.00008 7.46266e-06
-  6 109.47 0.000519396
----------------- Step  1695000 ----- CPU =   5641.1730 (sec) ----------------
-TotEng   =     -3354.8809 KinEng   =       632.1948 Temp     =       291.8646 
-PotEng   =     -3987.0758 E_bond   =         1.2056 E_angle  =         5.2277 
-E_dihed  =         0.9380 E_impro  =         0.0000 E_vdwl   =       727.2634 
-E_coul   =     14791.3613 E_long   =    -19513.0718 Press    =      -719.4575 
-Volume   =     10792.8994 
-SHAKE stats (type/ave/delta) on step 1700000
-  2 1.09005 1.23171e-06
-  4 0.945039 0
-  5 1.00004 4.15801e-06
-  6 109.47 0.000405567
----------------- Step  1700000 ----- CPU =   5658.2265 (sec) ----------------
-TotEng   =     -3334.2237 KinEng   =       647.6063 Temp     =       298.9796 
-PotEng   =     -3981.8301 E_bond   =         0.9008 E_angle  =         6.2423 
-E_dihed  =         0.5710 E_impro  =         0.0000 E_vdwl   =       780.8285 
-E_coul   =     14740.0812 E_long   =    -19510.4539 Press    =       377.1120 
-Volume   =     10984.4252 
-SHAKE stats (type/ave/delta) on step 1705000
-  2 1.09009 1.91783e-06
-  4 0.94508 0
-  5 1.00009 4.75885e-06
-  6 109.47 0.000427262
----------------- Step  1705000 ----- CPU =   5675.1531 (sec) ----------------
-TotEng   =     -3332.6864 KinEng   =       631.3246 Temp     =       291.4628 
-PotEng   =     -3964.0110 E_bond   =         0.3776 E_angle  =         3.3181 
-E_dihed  =         1.1761 E_impro  =         0.0000 E_vdwl   =       741.3019 
-E_coul   =     14800.1523 E_long   =    -19510.3371 Press    =      -294.2137 
-Volume   =     10966.7739 
-SHAKE stats (type/ave/delta) on step 1710000
-  2 1.09 3.73478e-06
-  4 0.944996 0
-  5 0.999997 9.53855e-06
-  6 109.47 0.000756086
----------------- Step  1710000 ----- CPU =   5692.3340 (sec) ----------------
-TotEng   =     -3317.2747 KinEng   =       664.5980 Temp     =       306.8241 
-PotEng   =     -3981.8727 E_bond   =         0.1316 E_angle  =         4.7901 
-E_dihed  =         0.7802 E_impro  =         0.0000 E_vdwl   =       762.2711 
-E_coul   =     14761.7747 E_long   =    -19511.6204 Press    =       325.7106 
-Volume   =     10827.0998 
-SHAKE stats (type/ave/delta) on step 1715000
-  2 1.08998 2.2701e-06
-  4 0.944984 0
-  5 0.999985 1.04154e-05
-  6 109.47 0.00102543
----------------- Step  1715000 ----- CPU =   5709.3351 (sec) ----------------
-TotEng   =     -3280.5862 KinEng   =       672.3153 Temp     =       310.3870 
-PotEng   =     -3952.9015 E_bond   =         0.3842 E_angle  =         6.9063 
-E_dihed  =         0.3639 E_impro  =         0.0000 E_vdwl   =       762.0356 
-E_coul   =     14788.8428 E_long   =    -19511.4343 Press    =       654.8402 
-Volume   =     10893.5795 
-SHAKE stats (type/ave/delta) on step 1720000
-  2 1.08986 1.2506e-06
-  4 0.944878 0
-  5 0.999872 4.23106e-06
-  6 109.47 0.000395388
----------------- Step  1720000 ----- CPU =   5726.1856 (sec) ----------------
-TotEng   =     -3317.0696 KinEng   =       665.7248 Temp     =       307.3443 
-PotEng   =     -3982.7944 E_bond   =         0.1294 E_angle  =         5.8089 
-E_dihed  =         0.1016 E_impro  =         0.0000 E_vdwl   =       777.2145 
-E_coul   =     14746.2605 E_long   =    -19512.3093 Press    =       556.3452 
-Volume   =     10825.6129 
-SHAKE stats (type/ave/delta) on step 1725000
-  2 1.08997 9.8251e-07
-  4 0.944977 0
-  5 0.999977 5.46769e-06
-  6 109.47 0.000585078
----------------- Step  1725000 ----- CPU =   5742.8796 (sec) ----------------
-TotEng   =     -3322.3481 KinEng   =       661.3910 Temp     =       305.3435 
-PotEng   =     -3983.7391 E_bond   =         1.0308 E_angle  =         3.9123 
-E_dihed  =         0.2203 E_impro  =         0.0000 E_vdwl   =       747.3260 
-E_coul   =     14775.0117 E_long   =    -19511.2402 Press    =      -139.4299 
-Volume   =     10977.8446 
-SHAKE stats (type/ave/delta) on step 1730000
-  2 1.09002 7.41951e-07
-  4 0.945021 0
-  5 1.00002 5.04075e-06
-  6 109.47 0.000413302
----------------- Step  1730000 ----- CPU =   5759.8296 (sec) ----------------
-TotEng   =     -3414.8904 KinEng   =       612.5945 Temp     =       282.8157 
-PotEng   =     -4027.4850 E_bond   =         0.5863 E_angle  =         2.2000 
-E_dihed  =         1.3526 E_impro  =         0.0000 E_vdwl   =       838.7335 
-E_coul   =     14641.9144 E_long   =    -19512.2718 Press    =      1223.2118 
-Volume   =     10761.7746 
-SHAKE stats (type/ave/delta) on step 1735000
-  2 1.08999 1.17416e-06
-  4 0.944993 0
-  5 0.999995 6.64843e-06
-  6 109.47 0.000465263
----------------- Step  1735000 ----- CPU =   5777.1276 (sec) ----------------
-TotEng   =     -3360.3550 KinEng   =       649.6880 Temp     =       299.9406 
-PotEng   =     -4010.0430 E_bond   =         1.2029 E_angle  =         4.8410 
-E_dihed  =         0.5820 E_impro  =         0.0000 E_vdwl   =       723.1093 
-E_coul   =     14770.0471 E_long   =    -19509.8252 Press    =      -849.1191 
-Volume   =     10999.1445 
-SHAKE stats (type/ave/delta) on step 1740000
-  2 1.08998 5.44072e-06
-  4 0.944985 0
-  5 0.999985 1.03496e-05
-  6 109.47 0.00104709
----------------- Step  1740000 ----- CPU =   5793.8511 (sec) ----------------
-TotEng   =     -3343.2639 KinEng   =       671.3584 Temp     =       309.9452 
-PotEng   =     -4014.6223 E_bond   =         0.7019 E_angle  =         3.9140 
-E_dihed  =         0.1826 E_impro  =         0.0000 E_vdwl   =       819.5227 
-E_coul   =     14674.2347 E_long   =    -19513.1783 Press    =       993.3058 
-Volume   =     10778.2778 
-SHAKE stats (type/ave/delta) on step 1745000
-  2 1.08999 8.96128e-06
-  4 0.944989 0
-  5 0.99999 9.22237e-06
-  6 109.47 0.000819993
----------------- Step  1745000 ----- CPU =   5810.9587 (sec) ----------------
-TotEng   =     -3317.8753 KinEng   =       669.0369 Temp     =       308.8734 
-PotEng   =     -3986.9122 E_bond   =         0.0518 E_angle  =         3.1900 
-E_dihed  =         0.1903 E_impro  =         0.0000 E_vdwl   =       780.2854 
-E_coul   =     14740.3694 E_long   =    -19510.9990 Press    =       210.7819 
-Volume   =     11091.0660 
-SHAKE stats (type/ave/delta) on step 1750000
-  2 1.08999 6.22038e-07
-  4 0.944995 0
-  5 0.999996 5.2028e-06
-  6 109.47 0.000453639
----------------- Step  1750000 ----- CPU =   5828.1902 (sec) ----------------
-TotEng   =     -3301.4133 KinEng   =       652.3218 Temp     =       301.1566 
-PotEng   =     -3953.7350 E_bond   =         0.6671 E_angle  =         7.7193 
-E_dihed  =         0.5621 E_impro  =         0.0000 E_vdwl   =       769.2211 
-E_coul   =     14779.2963 E_long   =    -19511.2008 Press    =       414.4191 
-Volume   =     11014.7104 
-SHAKE stats (type/ave/delta) on step 1755000
-  2 1.08998 2.94642e-06
-  4 0.944984 0
-  5 0.999983 5.52846e-06
-  6 109.47 0.00042064
----------------- Step  1755000 ----- CPU =   5844.2118 (sec) ----------------
-TotEng   =     -3344.8928 KinEng   =       651.2675 Temp     =       300.6699 
-PotEng   =     -3996.1603 E_bond   =         0.5342 E_angle  =         5.3231 
-E_dihed  =         0.1947 E_impro  =         0.0000 E_vdwl   =       775.9907 
-E_coul   =     14735.0265 E_long   =    -19513.2295 Press    =      -105.1762 
-Volume   =     11253.9893 
-SHAKE stats (type/ave/delta) on step 1760000
-  2 1.09001 1.02862e-06
-  4 0.945011 0
-  5 1.00001 5.47433e-06
-  6 109.47 0.000455424
----------------- Step  1760000 ----- CPU =   5860.2200 (sec) ----------------
-TotEng   =     -3349.2897 KinEng   =       669.4520 Temp     =       309.0651 
-PotEng   =     -4018.7417 E_bond   =         0.4849 E_angle  =         7.5577 
-E_dihed  =         1.9652 E_impro  =         0.0000 E_vdwl   =       748.9715 
-E_coul   =     14734.1173 E_long   =    -19511.8383 Press    =      -379.0152 
-Volume   =     10842.9388 
-SHAKE stats (type/ave/delta) on step 1765000
-  2 1.09004 4.44806e-06
-  4 0.945032 0
-  5 1.00003 5.01779e-06
-  6 109.47 0.000480955
----------------- Step  1765000 ----- CPU =   5876.0593 (sec) ----------------
-TotEng   =     -3395.4542 KinEng   =       625.1122 Temp     =       288.5947 
-PotEng   =     -4020.5664 E_bond   =         0.1801 E_angle  =         8.6049 
-E_dihed  =         0.2784 E_impro  =         0.0000 E_vdwl   =       841.3612 
-E_coul   =     14641.2611 E_long   =    -19512.2520 Press    =      1490.7729 
-Volume   =     10743.3275 
-SHAKE stats (type/ave/delta) on step 1770000
-  2 1.08998 1.063e-06
-  4 0.944982 0
-  5 0.999987 8.20287e-06
-  6 109.47 0.000565292
----------------- Step  1770000 ----- CPU =   5892.3169 (sec) ----------------
-TotEng   =     -3307.8120 KinEng   =       669.2143 Temp     =       308.9553 
-PotEng   =     -3977.0263 E_bond   =         1.2807 E_angle  =         9.1992 
-E_dihed  =         1.4167 E_impro  =         0.0000 E_vdwl   =       772.5038 
-E_coul   =     14749.6289 E_long   =    -19511.0556 Press    =       -59.1633 
-Volume   =     11036.7826 
-SHAKE stats (type/ave/delta) on step 1775000
-  2 1.09001 2.26224e-06
-  4 0.945011 0
-  5 1.00001 7.48713e-06
-  6 109.47 0.000779651
----------------- Step  1775000 ----- CPU =   5908.7383 (sec) ----------------
-TotEng   =     -3397.7655 KinEng   =       632.4243 Temp     =       291.9705 
-PotEng   =     -4030.1898 E_bond   =         0.4265 E_angle  =         5.5396 
-E_dihed  =         2.2268 E_impro  =         0.0000 E_vdwl   =       756.6747 
-E_coul   =     14715.4314 E_long   =    -19510.4887 Press    =      -837.2111 
-Volume   =     11064.7176 
-SHAKE stats (type/ave/delta) on step 1780000
-  2 1.09001 4.22633e-06
-  4 0.945011 0
-  5 1.00001 1.09799e-05
-  6 109.47 0.000905272
----------------- Step  1780000 ----- CPU =   5925.5104 (sec) ----------------
-TotEng   =     -3406.4754 KinEng   =       628.0582 Temp     =       289.9548 
-PotEng   =     -4034.5336 E_bond   =         1.5207 E_angle  =         3.0580 
-E_dihed  =         0.0947 E_impro  =         0.0000 E_vdwl   =       842.6943 
-E_coul   =     14629.2936 E_long   =    -19511.1948 Press    =      1596.9091 
-Volume   =     10808.5712 
-SHAKE stats (type/ave/delta) on step 1785000
-  2 1.09004 3.04458e-06
-  4 0.945038 0
-  5 1.00004 1.3759e-05
-  6 109.47 0.000929018
----------------- Step  1785000 ----- CPU =   5941.8049 (sec) ----------------
-TotEng   =     -3346.8396 KinEng   =       646.1657 Temp     =       298.3145 
-PotEng   =     -3993.0054 E_bond   =         0.0386 E_angle  =         6.5786 
-E_dihed  =         0.3009 E_impro  =         0.0000 E_vdwl   =       830.4230 
-E_coul   =     14680.3380 E_long   =    -19510.6845 Press    =      1167.1917 
-Volume   =     11030.6861 
-SHAKE stats (type/ave/delta) on step 1790000
-  2 1.09002 3.41589e-06
-  4 0.945015 0
-  5 1.00002 8.07166e-06
-  6 109.47 0.000639397
----------------- Step  1790000 ----- CPU =   5958.4288 (sec) ----------------
-TotEng   =     -3371.8038 KinEng   =       647.2833 Temp     =       298.8305 
-PotEng   =     -4019.0872 E_bond   =         0.3582 E_angle  =         3.6170 
-E_dihed  =         0.1317 E_impro  =         0.0000 E_vdwl   =       677.1455 
-E_coul   =     14812.1140 E_long   =    -19512.4535 Press    =     -2026.0376 
-Volume   =     10890.1360 
-SHAKE stats (type/ave/delta) on step 1795000
-  2 1.08997 4.3909e-07
-  4 0.944973 0
-  5 0.999972 5.26141e-06
-  6 109.47 0.000407298
----------------- Step  1795000 ----- CPU =   5975.5750 (sec) ----------------
-TotEng   =     -3381.1775 KinEng   =       621.7724 Temp     =       287.0529 
-PotEng   =     -4002.9499 E_bond   =         2.5617 E_angle  =         6.4459 
-E_dihed  =         0.3083 E_impro  =         0.0000 E_vdwl   =       802.1063 
-E_coul   =     14698.3677 E_long   =    -19512.7399 Press    =      1015.1343 
-Volume   =     10657.4568 
-SHAKE stats (type/ave/delta) on step 1800000
-  2 1.08999 1.10978e-06
-  4 0.944994 0
-  5 0.999994 8.07335e-06
-  6 109.47 0.000813219
----------------- Step  1800000 ----- CPU =   5992.8540 (sec) ----------------
-TotEng   =     -3395.4735 KinEng   =       660.1220 Temp     =       304.7577 
-PotEng   =     -4055.5955 E_bond   =         0.3833 E_angle  =         3.6526 
-E_dihed  =         0.3948 E_impro  =         0.0000 E_vdwl   =       791.7851 
-E_coul   =     14660.0452 E_long   =    -19511.8565 Press    =       146.7861 
-Volume   =     10881.6869 
-SHAKE stats (type/ave/delta) on step 1805000
-  2 1.09001 4.13987e-07
-  4 0.945006 0
-  5 1.00001 4.37943e-06
-  6 109.47 0.0004036
----------------- Step  1805000 ----- CPU =   6009.7891 (sec) ----------------
-TotEng   =     -3340.0140 KinEng   =       652.9657 Temp     =       301.4538 
-PotEng   =     -3992.9796 E_bond   =         0.2026 E_angle  =         3.0234 
-E_dihed  =         0.5174 E_impro  =         0.0000 E_vdwl   =       825.8794 
-E_coul   =     14689.5141 E_long   =    -19512.1166 Press    =      1022.4454 
-Volume   =     11066.6003 
-SHAKE stats (type/ave/delta) on step 1810000
-  2 1.08999 9.11034e-07
-  4 0.94499 0
-  5 0.99999 4.10517e-06
-  6 109.47 0.000430999
----------------- Step  1810000 ----- CPU =   6026.6834 (sec) ----------------
-TotEng   =     -3323.5275 KinEng   =       658.6071 Temp     =       304.0583 
-PotEng   =     -3982.1347 E_bond   =         0.6092 E_angle  =         2.5665 
-E_dihed  =         1.4227 E_impro  =         0.0000 E_vdwl   =       724.6514 
-E_coul   =     14800.7086 E_long   =    -19512.0931 Press    =      -949.8543 
-Volume   =     11157.4241 
-SHAKE stats (type/ave/delta) on step 1815000
-  2 1.08991 9.7506e-07
-  4 0.944919 0
-  5 0.999915 4.12247e-06
-  6 109.47 0.000369308
----------------- Step  1815000 ----- CPU =   6043.8663 (sec) ----------------
-TotEng   =     -3334.2385 KinEng   =       663.6389 Temp     =       306.3813 
-PotEng   =     -3997.8774 E_bond   =         0.1043 E_angle  =         3.9315 
-E_dihed  =         0.9728 E_impro  =         0.0000 E_vdwl   =       802.1289 
-E_coul   =     14707.5280 E_long   =    -19512.5429 Press    =       811.0911 
-Volume   =     10847.6467 
-SHAKE stats (type/ave/delta) on step 1820000
-  2 1.08986 1.27823e-06
-  4 0.94488 0
-  5 0.999874 5.96343e-06
-  6 109.47 0.000482001
----------------- Step  1820000 ----- CPU =   6060.9740 (sec) ----------------
-TotEng   =     -3287.0352 KinEng   =       683.8351 Temp     =       315.7053 
-PotEng   =     -3970.8703 E_bond   =         0.0209 E_angle  =         4.0541 
-E_dihed  =         0.7891 E_impro  =         0.0000 E_vdwl   =       756.6203 
-E_coul   =     14775.3061 E_long   =    -19507.6608 Press    =         0.1638 
-Volume   =     10917.6258 
-SHAKE stats (type/ave/delta) on step 1825000
-  2 1.09003 1.01367e-06
-  4 0.945027 0
-  5 1.00003 7.29969e-06
-  6 109.47 0.000509151
----------------- Step  1825000 ----- CPU =   6077.9933 (sec) ----------------
-TotEng   =     -3336.6244 KinEng   =       661.7187 Temp     =       305.4948 
-PotEng   =     -3998.3430 E_bond   =         1.0313 E_angle  =         3.5405 
-E_dihed  =         0.1214 E_impro  =         0.0000 E_vdwl   =       784.8466 
-E_coul   =     14723.1674 E_long   =    -19511.0503 Press    =       604.1980 
-Volume   =     10812.1843 
-SHAKE stats (type/ave/delta) on step 1830000
-  2 1.08999 1.05375e-06
-  4 0.944989 0
-  5 0.99999 6.47387e-06
-  6 109.47 0.000508737
----------------- Step  1830000 ----- CPU =   6095.1329 (sec) ----------------
-TotEng   =     -3388.4947 KinEng   =       603.9320 Temp     =       278.8165 
-PotEng   =     -3992.4267 E_bond   =         0.4935 E_angle  =         2.8864 
-E_dihed  =         0.8171 E_impro  =         0.0000 E_vdwl   =       779.1878 
-E_coul   =     14734.6825 E_long   =    -19510.4941 Press    =      -270.9553 
-Volume   =     11233.2540 
-SHAKE stats (type/ave/delta) on step 1835000
-  2 1.09005 4.14968e-06
-  4 0.945048 0
-  5 1.00005 1.27391e-05
-  6 109.47 0.000759367
----------------- Step  1835000 ----- CPU =   6112.2847 (sec) ----------------
-TotEng   =     -3402.1123 KinEng   =       645.3450 Temp     =       297.9356 
-PotEng   =     -4047.4572 E_bond   =         0.1374 E_angle  =         6.1717 
-E_dihed  =         0.2858 E_impro  =         0.0000 E_vdwl   =       762.4949 
-E_coul   =     14696.7745 E_long   =    -19513.3215 Press    =      -408.1644 
-Volume   =     10921.4874 
-SHAKE stats (type/ave/delta) on step 1840000
-  2 1.08991 4.23329e-06
-  4 0.944923 0
-  5 0.999916 1.73263e-05
-  6 109.47 0.00136795
----------------- Step  1840000 ----- CPU =   6129.2398 (sec) ----------------
-TotEng   =     -3349.9983 KinEng   =       631.7414 Temp     =       291.6552 
-PotEng   =     -3981.7397 E_bond   =         0.7362 E_angle  =         2.3886 
-E_dihed  =         1.1886 E_impro  =         0.0000 E_vdwl   =       741.9361 
-E_coul   =     14782.0382 E_long   =    -19510.0275 Press    =      -872.0242 
-Volume   =     11124.9156 
-SHAKE stats (type/ave/delta) on step 1845000
-  2 1.08996 2.48701e-06
-  4 0.944962 0
-  5 0.999961 1.01657e-05
-  6 109.47 0.000910341
----------------- Step  1845000 ----- CPU =   6146.0604 (sec) ----------------
-TotEng   =     -3315.4353 KinEng   =       674.5803 Temp     =       311.4326 
-PotEng   =     -3990.0156 E_bond   =         0.4535 E_angle  =         3.8574 
-E_dihed  =         0.6437 E_impro  =         0.0000 E_vdwl   =       765.3198 
-E_coul   =     14753.4322 E_long   =    -19513.7223 Press    =       -85.1221 
-Volume   =     10954.1768 
-SHAKE stats (type/ave/delta) on step 1850000
-  2 1.08996 2.42457e-06
-  4 0.944967 0
-  5 0.999965 8.34447e-06
-  6 109.47 0.000690861
----------------- Step  1850000 ----- CPU =   6162.7180 (sec) ----------------
-TotEng   =     -3360.8553 KinEng   =       664.5701 Temp     =       306.8113 
-PotEng   =     -4025.4255 E_bond   =         0.2054 E_angle  =         4.7548 
-E_dihed  =         0.2668 E_impro  =         0.0000 E_vdwl   =       781.0175 
-E_coul   =     14697.5638 E_long   =    -19509.2337 Press    =       143.2742 
-Volume   =     10846.6688 
-SHAKE stats (type/ave/delta) on step 1855000
-  2 1.08998 2.08669e-06
-  4 0.944981 0
-  5 0.99998 8.32655e-06
-  6 109.47 0.000623304
----------------- Step  1855000 ----- CPU =   6179.7565 (sec) ----------------
-TotEng   =     -3389.6775 KinEng   =       638.3948 Temp     =       294.7269 
-PotEng   =     -4028.0723 E_bond   =         0.9073 E_angle  =         4.4354 
-E_dihed  =         1.0048 E_impro  =         0.0000 E_vdwl   =       773.6489 
-E_coul   =     14702.7564 E_long   =    -19510.8253 Press    =      -401.3632 
-Volume   =     11036.7306 
-SHAKE stats (type/ave/delta) on step 1860000
-  2 1.09004 1.58933e-06
-  4 0.945037 0
-  5 1.00004 6.02242e-06
-  6 109.47 0.000661737
----------------- Step  1860000 ----- CPU =   6196.7692 (sec) ----------------
-TotEng   =     -3326.7596 KinEng   =       684.0751 Temp     =       315.8161 
-PotEng   =     -4010.8347 E_bond   =         1.5424 E_angle  =         1.9571 
-E_dihed  =         1.4206 E_impro  =         0.0000 E_vdwl   =       716.9011 
-E_coul   =     14779.3941 E_long   =    -19512.0500 Press    =      -880.8201 
-Volume   =     10904.3854 
-SHAKE stats (type/ave/delta) on step 1865000
-  2 1.08999 1.42924e-06
-  4 0.944994 0
-  5 0.999995 4.75534e-06
-  6 109.47 0.000445128
----------------- Step  1865000 ----- CPU =   6213.9120 (sec) ----------------
-TotEng   =     -3330.2333 KinEng   =       646.4032 Temp     =       298.4241 
-PotEng   =     -3976.6365 E_bond   =         1.0941 E_angle  =         4.0137 
-E_dihed  =         0.9160 E_impro  =         0.0000 E_vdwl   =       806.0393 
-E_coul   =     14723.6556 E_long   =    -19512.3552 Press    =      1187.2926 
-Volume   =     10732.5845 
-SHAKE stats (type/ave/delta) on step 1870000
-  2 1.09007 1.77836e-06
-  4 0.945065 0
-  5 1.00007 7.33082e-06
-  6 109.47 0.000602247
----------------- Step  1870000 ----- CPU =   6230.8315 (sec) ----------------
-TotEng   =     -3333.6995 KinEng   =       638.0045 Temp     =       294.5467 
-PotEng   =     -3971.7039 E_bond   =         0.4605 E_angle  =         2.3505 
-E_dihed  =         0.3200 E_impro  =         0.0000 E_vdwl   =       810.5625 
-E_coul   =     14722.5830 E_long   =    -19507.9805 Press    =      1108.5871 
-Volume   =     10947.1695 
-SHAKE stats (type/ave/delta) on step 1875000
-  2 1.08992 5.12634e-07
-  4 0.944933 0
-  5 0.99993 4.14764e-06
-  6 109.47 0.000363176
----------------- Step  1875000 ----- CPU =   6248.1082 (sec) ----------------
-TotEng   =     -3413.0209 KinEng   =       623.0621 Temp     =       287.6483 
-PotEng   =     -4036.0830 E_bond   =         0.4842 E_angle  =         2.7504 
-E_dihed  =         0.5622 E_impro  =         0.0000 E_vdwl   =       800.9328 
-E_coul   =     14670.2781 E_long   =    -19511.0908 Press    =       251.5897 
-Volume   =     11076.2156 
-SHAKE stats (type/ave/delta) on step 1880000
-  2 1.08986 4.19538e-07
-  4 0.944876 0
-  5 0.99987 4.75864e-06
-  6 109.47 0.000545248
----------------- Step  1880000 ----- CPU =   6263.6869 (sec) ----------------
-TotEng   =     -3342.6503 KinEng   =       657.0358 Temp     =       303.3329 
-PotEng   =     -3999.6862 E_bond   =         0.2127 E_angle  =         2.4129 
-E_dihed  =         0.2307 E_impro  =         0.0000 E_vdwl   =       758.3671 
-E_coul   =     14751.6229 E_long   =    -19512.5324 Press    =      -203.4720 
-Volume   =     11029.0598 
-SHAKE stats (type/ave/delta) on step 1885000
-  2 1.09011 3.55543e-08
-  4 0.945092 0
-  5 1.0001 3.42239e-06
-  6 109.47 0.000346806
----------------- Step  1885000 ----- CPU =   6279.2386 (sec) ----------------
-TotEng   =     -3345.8401 KinEng   =       653.7697 Temp     =       301.8250 
-PotEng   =     -3999.6098 E_bond   =         0.9297 E_angle  =         4.2092 
-E_dihed  =         0.2509 E_impro  =         0.0000 E_vdwl   =       750.4711 
-E_coul   =     14756.7356 E_long   =    -19512.2064 Press    =      -157.6544 
-Volume   =     10894.8150 
-SHAKE stats (type/ave/delta) on step 1890000
-  2 1.09 2.95717e-07
-  4 0.945002 0
-  5 1 4.66319e-06
-  6 109.47 0.000412476
----------------- Step  1890000 ----- CPU =   6294.7359 (sec) ----------------
-TotEng   =     -3268.0542 KinEng   =       681.0696 Temp     =       314.4285 
-PotEng   =     -3949.1238 E_bond   =         0.8175 E_angle  =         2.9030 
-E_dihed  =         1.2326 E_impro  =         0.0000 E_vdwl   =       726.3924 
-E_coul   =     14831.3204 E_long   =    -19511.7897 Press    =      -663.9049 
-Volume   =     11061.6548 
-SHAKE stats (type/ave/delta) on step 1895000
-  2 1.08995 8.0852e-07
-  4 0.94496 0
-  5 0.999958 6.48099e-06
-  6 109.47 0.000541785
----------------- Step  1895000 ----- CPU =   6310.2056 (sec) ----------------
-TotEng   =     -3367.4580 KinEng   =       663.3756 Temp     =       306.2598 
-PotEng   =     -4030.8336 E_bond   =         0.0406 E_angle  =         2.0757 
-E_dihed  =         0.1996 E_impro  =         0.0000 E_vdwl   =       714.3061 
-E_coul   =     14764.0315 E_long   =    -19511.4871 Press    =     -1083.3810 
-Volume   =     10834.7001 
-SHAKE stats (type/ave/delta) on step 1900000
-  2 1.09008 2.05204e-06
-  4 0.945065 0
-  5 1.00007 7.57725e-06
-  6 109.47 0.000946941
----------------- Step  1900000 ----- CPU =   6325.9602 (sec) ----------------
-TotEng   =     -3390.3579 KinEng   =       612.4367 Temp     =       282.7429 
-PotEng   =     -4002.7946 E_bond   =         2.1644 E_angle  =         1.9514 
-E_dihed  =         0.8372 E_impro  =         0.0000 E_vdwl   =       775.9001 
-E_coul   =     14729.5018 E_long   =    -19513.1494 Press    =       -63.5644 
-Volume   =     10945.8378 
-SHAKE stats (type/ave/delta) on step 1905000
-  2 1.09004 9.4131e-07
-  4 0.94503 0
-  5 1.00003 4.21267e-06
-  6 109.47 0.00045403
----------------- Step  1905000 ----- CPU =   6342.6572 (sec) ----------------
-TotEng   =     -3369.6338 KinEng   =       646.6652 Temp     =       298.5451 
-PotEng   =     -4016.2990 E_bond   =         0.3056 E_angle  =         1.0813 
-E_dihed  =         0.6573 E_impro  =         0.0000 E_vdwl   =       772.8842 
-E_coul   =     14721.7761 E_long   =    -19513.0035 Press    =       151.7364 
-Volume   =     10835.2641 
-SHAKE stats (type/ave/delta) on step 1910000
-  2 1.09005 1.00007e-06
-  4 0.945041 0
-  5 1.00004 4.58951e-06
-  6 109.47 0.00053268
----------------- Step  1910000 ----- CPU =   6359.3657 (sec) ----------------
-TotEng   =     -3390.2411 KinEng   =       649.8936 Temp     =       300.0355 
-PotEng   =     -4040.1347 E_bond   =         0.9579 E_angle  =         3.7232 
-E_dihed  =         0.3167 E_impro  =         0.0000 E_vdwl   =       728.8780 
-E_coul   =     14737.0575 E_long   =    -19511.0679 Press    =     -1359.1274 
-Volume   =     11103.6002 
-SHAKE stats (type/ave/delta) on step 1915000
-  2 1.08986 8.94922e-07
-  4 0.944878 0
-  5 0.999873 4.67114e-06
-  6 109.47 0.000420519
----------------- Step  1915000 ----- CPU =   6376.1927 (sec) ----------------
-TotEng   =     -3318.3936 KinEng   =       641.4667 Temp     =       296.1451 
-PotEng   =     -3959.8604 E_bond   =         0.3880 E_angle  =         1.9104 
-E_dihed  =         1.0954 E_impro  =         0.0000 E_vdwl   =       793.4530 
-E_coul   =     14754.3119 E_long   =    -19511.0191 Press    =       957.1988 
-Volume   =     10855.7052 
-SHAKE stats (type/ave/delta) on step 1920000
-  2 1.09002 2.36816e-06
-  4 0.945017 0
-  5 1.00002 9.87474e-06
-  6 109.47 0.000830717
----------------- Step  1920000 ----- CPU =   6393.2377 (sec) ----------------
-TotEng   =     -3340.3835 KinEng   =       639.6087 Temp     =       295.2874 
-PotEng   =     -3979.9923 E_bond   =         0.5550 E_angle  =         4.1923 
-E_dihed  =         0.1355 E_impro  =         0.0000 E_vdwl   =       825.4439 
-E_coul   =     14703.7240 E_long   =    -19514.0429 Press    =      1306.9406 
-Volume   =     11083.0536 
-SHAKE stats (type/ave/delta) on step 1925000
-  2 1.08996 2.84609e-06
-  4 0.944967 0
-  5 0.999966 1.5484e-05
-  6 109.47 0.00168325
----------------- Step  1925000 ----- CPU =   6410.3925 (sec) ----------------
-TotEng   =     -3408.3755 KinEng   =       605.9272 Temp     =       279.7377 
-PotEng   =     -4014.3027 E_bond   =         0.2723 E_angle  =         1.5951 
-E_dihed  =         0.1231 E_impro  =         0.0000 E_vdwl   =       780.1005 
-E_coul   =     14716.4330 E_long   =    -19512.8268 Press    =      -191.3898 
-Volume   =     11027.1794 
-SHAKE stats (type/ave/delta) on step 1930000
-  2 1.09 1.93513e-07
-  4 0.944996 0
-  5 0.999997 4.737e-06
-  6 109.47 0.000332225
----------------- Step  1930000 ----- CPU =   6427.4155 (sec) ----------------
-TotEng   =     -3419.7283 KinEng   =       638.6684 Temp     =       294.8532 
-PotEng   =     -4058.3967 E_bond   =         0.0563 E_angle  =         4.1818 
-E_dihed  =         0.3166 E_impro  =         0.0000 E_vdwl   =       762.9103 
-E_coul   =     14688.2645 E_long   =    -19514.1261 Press    =      -764.3229 
-Volume   =     10983.5402 
-SHAKE stats (type/ave/delta) on step 1935000
-  2 1.08996 5.27161e-07
-  4 0.944962 0
-  5 0.999961 5.62967e-06
-  6 109.47 0.000447952
----------------- Step  1935000 ----- CPU =   6444.0931 (sec) ----------------
-TotEng   =     -3337.8367 KinEng   =       649.3621 Temp     =       299.7902 
-PotEng   =     -3987.1988 E_bond   =         0.2550 E_angle  =         4.3441 
-E_dihed  =         0.7617 E_impro  =         0.0000 E_vdwl   =       770.5168 
-E_coul   =     14749.4709 E_long   =    -19512.5473 Press    =      -211.7633 
-Volume   =     11188.0503 
-SHAKE stats (type/ave/delta) on step 1940000
-  2 1.08997 2.01781e-07
-  4 0.944977 0
-  5 0.999977 5.27798e-06
-  6 109.47 0.00058318
----------------- Step  1940000 ----- CPU =   6460.6707 (sec) ----------------
-TotEng   =     -3378.7966 KinEng   =       636.2137 Temp     =       293.7199 
-PotEng   =     -4015.0102 E_bond   =         0.1592 E_angle  =         4.9828 
-E_dihed  =         0.4262 E_impro  =         0.0000 E_vdwl   =       788.4836 
-E_coul   =     14702.8648 E_long   =    -19511.9268 Press    =       -19.0946 
-Volume   =     11077.8809 
-SHAKE stats (type/ave/delta) on step 1945000
-  2 1.09002 1.4701e-06
-  4 0.945013 0
-  5 1.00001 8.886e-06
-  6 109.47 0.00111802
----------------- Step  1945000 ----- CPU =   6477.7333 (sec) ----------------
-TotEng   =     -3420.2031 KinEng   =       654.1661 Temp     =       302.0080 
-PotEng   =     -4074.3692 E_bond   =         0.4580 E_angle  =         2.9935 
-E_dihed  =         0.9754 E_impro  =         0.0000 E_vdwl   =       762.7256 
-E_coul   =     14669.1270 E_long   =    -19510.6487 Press    =      -469.8140 
-Volume   =     10814.9971 
-SHAKE stats (type/ave/delta) on step 1950000
-  2 1.09014 7.30325e-07
-  4 0.945123 0
-  5 1.00013 6.33701e-06
-  6 109.47 0.000612406
----------------- Step  1950000 ----- CPU =   6495.0977 (sec) ----------------
-TotEng   =     -3376.7629 KinEng   =       609.0875 Temp     =       281.1966 
-PotEng   =     -3985.8504 E_bond   =         0.1761 E_angle  =         3.7016 
-E_dihed  =         1.3416 E_impro  =         0.0000 E_vdwl   =       770.6387 
-E_coul   =     14749.8028 E_long   =    -19511.5112 Press    =       278.8013 
-Volume   =     10968.6569 
-SHAKE stats (type/ave/delta) on step 1955000
-  2 1.08998 1.48468e-07
-  4 0.94498 0
-  5 0.99998 3.73217e-06
-  6 109.47 0.000480051
----------------- Step  1955000 ----- CPU =   6512.9392 (sec) ----------------
-TotEng   =     -3321.0039 KinEng   =       633.0808 Temp     =       292.2736 
-PotEng   =     -3954.0847 E_bond   =         3.6844 E_angle  =         3.4744 
-E_dihed  =         1.1021 E_impro  =         0.0000 E_vdwl   =       777.4326 
-E_coul   =     14772.2736 E_long   =    -19512.0517 Press    =       693.4869 
-Volume   =     10789.0521 
-SHAKE stats (type/ave/delta) on step 1960000
-  2 1.0901 4.99726e-07
-  4 0.945085 0
-  5 1.00009 5.57919e-06
-  6 109.47 0.000495648
----------------- Step  1960000 ----- CPU =   6530.2275 (sec) ----------------
-TotEng   =     -3318.7492 KinEng   =       662.6386 Temp     =       305.9195 
-PotEng   =     -3981.3878 E_bond   =         1.2305 E_angle  =         3.5560 
-E_dihed  =         0.2364 E_impro  =         0.0000 E_vdwl   =       724.0190 
-E_coul   =     14802.3309 E_long   =    -19512.7606 Press    =      -404.7056 
-Volume   =     10701.8092 
-SHAKE stats (type/ave/delta) on step 1965000
-  2 1.08997 3.07324e-06
-  4 0.944976 0
-  5 0.999978 1.3546e-05
-  6 109.47 0.00129362
----------------- Step  1965000 ----- CPU =   6547.5034 (sec) ----------------
-TotEng   =     -3413.0454 KinEng   =       616.8794 Temp     =       284.7939 
-PotEng   =     -4029.9248 E_bond   =         0.2306 E_angle  =         3.9826 
-E_dihed  =         0.2964 E_impro  =         0.0000 E_vdwl   =       747.9056 
-E_coul   =     14730.9453 E_long   =    -19513.2853 Press    =      -408.2787 
-Volume   =     10741.5262 
-SHAKE stats (type/ave/delta) on step 1970000
-  2 1.08989 2.30901e-07
-  4 0.944902 0
-  5 0.999897 3.26377e-06
-  6 109.47 0.00036734
----------------- Step  1970000 ----- CPU =   6564.2814 (sec) ----------------
-TotEng   =     -3368.4365 KinEng   =       638.4154 Temp     =       294.7364 
-PotEng   =     -4006.8519 E_bond   =         0.0384 E_angle  =         1.6043 
-E_dihed  =         0.8572 E_impro  =         0.0000 E_vdwl   =       798.4551 
-E_coul   =     14704.3980 E_long   =    -19512.2049 Press    =       555.7354 
-Volume   =     10869.4128 
-SHAKE stats (type/ave/delta) on step 1975000
-  2 1.0899 1.46704e-07
-  4 0.944911 0
-  5 0.999906 4.98048e-06
-  6 109.47 0.000416649
----------------- Step  1975000 ----- CPU =   6581.6027 (sec) ----------------
-TotEng   =     -3304.9518 KinEng   =       656.5985 Temp     =       303.1310 
-PotEng   =     -3961.5503 E_bond   =         0.0219 E_angle  =         4.6168 
-E_dihed  =         0.9068 E_impro  =         0.0000 E_vdwl   =       769.1442 
-E_coul   =     14776.4159 E_long   =    -19512.6558 Press    =       588.3129 
-Volume   =     10732.9053 
-SHAKE stats (type/ave/delta) on step 1980000
-  2 1.0899 1.6323e-06
-  4 0.944913 0
-  5 0.999909 1.17229e-05
-  6 109.47 0.000787998
----------------- Step  1980000 ----- CPU =   6598.8563 (sec) ----------------
-TotEng   =     -3368.3145 KinEng   =       604.7414 Temp     =       279.1902 
-PotEng   =     -3973.0559 E_bond   =         2.6222 E_angle  =         2.8302 
-E_dihed  =         1.4423 E_impro  =         0.0000 E_vdwl   =       703.2093 
-E_coul   =     14828.5242 E_long   =    -19511.6841 Press    =     -1196.1222 
-Volume   =     11064.7050 
-SHAKE stats (type/ave/delta) on step 1985000
-  2 1.08988 1.93539e-06
-  4 0.944893 0
-  5 0.999887 6.01261e-06
-  6 109.47 0.000631023
----------------- Step  1985000 ----- CPU =   6615.7149 (sec) ----------------
-TotEng   =     -3310.9103 KinEng   =       678.9499 Temp     =       313.4499 
-PotEng   =     -3989.8603 E_bond   =         0.7019 E_angle  =         2.8634 
-E_dihed  =         0.5568 E_impro  =         0.0000 E_vdwl   =       781.9117 
-E_coul   =     14736.3696 E_long   =    -19512.2637 Press    =        31.9553 
-Volume   =     11046.6706 
-SHAKE stats (type/ave/delta) on step 1990000
-  2 1.09002 1.09982e-07
-  4 0.945018 0
-  5 1.00002 4.45731e-06
-  6 109.47 0.000349509
----------------- Step  1990000 ----- CPU =   6632.5817 (sec) ----------------
-TotEng   =     -3356.8097 KinEng   =       638.5644 Temp     =       294.8052 
-PotEng   =     -3995.3741 E_bond   =         0.0890 E_angle  =         1.6410 
-E_dihed  =         0.1482 E_impro  =         0.0000 E_vdwl   =       733.2787 
-E_coul   =     14780.9666 E_long   =    -19511.4976 Press    =      -737.9108 
-Volume   =     10945.8784 
-SHAKE stats (type/ave/delta) on step 1995000
-  2 1.08979 2.83458e-07
-  4 0.944817 0
-  5 0.999807 4.15407e-06
-  6 109.47 0.000372194
----------------- Step  1995000 ----- CPU =   6649.2462 (sec) ----------------
-TotEng   =     -3375.8344 KinEng   =       624.3968 Temp     =       288.2645 
-PotEng   =     -4000.2312 E_bond   =         0.1706 E_angle  =         2.2810 
-E_dihed  =         1.0771 E_impro  =         0.0000 E_vdwl   =       801.2163 
-E_coul   =     14707.1073 E_long   =    -19512.0836 Press    =       528.0814 
-Volume   =     10936.5990 
-SHAKE stats (type/ave/delta) on step 2000000
-  2 1.0899 1.61811e-06
-  4 0.944917 0
-  5 0.999913 8.89618e-06
-  6 109.47 0.000664296
----------------- Step  2000000 ----- CPU =   6665.7735 (sec) ----------------
-TotEng   =     -3303.5021 KinEng   =       668.3174 Temp     =       308.5412 
-PotEng   =     -3971.8194 E_bond   =         0.5456 E_angle  =         4.1823 
-E_dihed  =         1.4825 E_impro  =         0.0000 E_vdwl   =       754.2972 
-E_coul   =     14778.8344 E_long   =    -19511.1616 Press    =      -820.8377 
-Volume   =     11375.2720 
-SHAKE stats (type/ave/delta) on step 2005000
-  2 1.08992 9.13089e-07
-  4 0.944932 0
-  5 0.999929 1.08304e-05
-  6 109.47 0.000740484
----------------- Step  2005000 ----- CPU =   6681.1603 (sec) ----------------
-TotEng   =     -3326.6445 KinEng   =       656.8381 Temp     =       303.2416 
-PotEng   =     -3983.4826 E_bond   =         0.1414 E_angle  =         7.0850 
-E_dihed  =         1.5248 E_impro  =         0.0000 E_vdwl   =       763.1925 
-E_coul   =     14754.7345 E_long   =    -19510.1608 Press    =       -74.5278 
-Volume   =     11065.9162 
-SHAKE stats (type/ave/delta) on step 2010000
-  2 1.08993 5.86183e-08
-  4 0.944939 0
-  5 0.999937 4.48647e-06
-  6 109.47 0.000360749
----------------- Step  2010000 ----- CPU =   6697.0762 (sec) ----------------
-TotEng   =     -3317.2882 KinEng   =       689.1978 Temp     =       318.1811 
-PotEng   =     -4006.4860 E_bond   =         0.7918 E_angle  =         4.0042 
-E_dihed  =         0.9402 E_impro  =         0.0000 E_vdwl   =       781.8497 
-E_coul   =     14718.2492 E_long   =    -19512.3211 Press    =         3.9850 
-Volume   =     11125.7271 
-SHAKE stats (type/ave/delta) on step 2015000
-  2 1.08992 7.27297e-07
-  4 0.94493 0
-  5 0.999927 5.95361e-06
-  6 109.47 0.000533561
----------------- Step  2015000 ----- CPU =   6712.5555 (sec) ----------------
-TotEng   =     -3353.7431 KinEng   =       668.7161 Temp     =       308.7253 
-PotEng   =     -4022.4592 E_bond   =         0.8560 E_angle  =         2.0724 
-E_dihed  =         1.0321 E_impro  =         0.0000 E_vdwl   =       804.8374 
-E_coul   =     14682.0229 E_long   =    -19513.2799 Press    =       571.1476 
-Volume   =     11038.2912 
-SHAKE stats (type/ave/delta) on step 2020000
-  2 1.09004 6.41371e-06
-  4 0.945034 0
-  5 1.00004 1.65963e-05
-  6 109.47 0.00164011
----------------- Step  2020000 ----- CPU =   6727.9597 (sec) ----------------
-TotEng   =     -3358.4293 KinEng   =       672.3815 Temp     =       310.4175 
-PotEng   =     -4030.8108 E_bond   =         1.0203 E_angle  =         3.9201 
-E_dihed  =         1.3722 E_impro  =         0.0000 E_vdwl   =       708.6454 
-E_coul   =     14765.2414 E_long   =    -19511.0102 Press    =     -1352.4597 
-Volume   =     10894.4237 
-SHAKE stats (type/ave/delta) on step 2025000
-  2 1.09004 9.50027e-07
-  4 0.945033 0
-  5 1.00004 6.78281e-06
-  6 109.47 0.000618777
----------------- Step  2025000 ----- CPU =   6743.6180 (sec) ----------------
-TotEng   =     -3312.4007 KinEng   =       669.8683 Temp     =       309.2572 
-PotEng   =     -3982.2690 E_bond   =         0.3038 E_angle  =         3.8928 
-E_dihed  =         0.1310 E_impro  =         0.0000 E_vdwl   =       786.7376 
-E_coul   =     14737.3028 E_long   =    -19510.6370 Press    =       620.8818 
-Volume   =     10797.5887 
-SHAKE stats (type/ave/delta) on step 2030000
-  2 1.09004 1.8774e-06
-  4 0.945038 0
-  5 1.00004 6.76473e-06
-  6 109.47 0.000696526
----------------- Step  2030000 ----- CPU =   6760.4522 (sec) ----------------
-TotEng   =     -3255.7256 KinEng   =       635.9091 Temp     =       293.5793 
-PotEng   =     -3891.6347 E_bond   =         1.5297 E_angle  =         5.1364 
-E_dihed  =         0.1895 E_impro  =         0.0000 E_vdwl   =       680.8214 
-E_coul   =     14931.3981 E_long   =    -19510.7098 Press    =      -775.2504 
-Volume   =     10861.2314 
-SHAKE stats (type/ave/delta) on step 2035000
-  2 1.09 1.65261e-06
-  4 0.944999 0
-  5 1 8.86545e-06
-  6 109.47 0.000652926
----------------- Step  2035000 ----- CPU =   6778.0934 (sec) ----------------
-TotEng   =     -3311.3788 KinEng   =       669.0827 Temp     =       308.8946 
-PotEng   =     -3980.4615 E_bond   =         0.4687 E_angle  =         5.7520 
-E_dihed  =         0.3396 E_impro  =         0.0000 E_vdwl   =       795.6444 
-E_coul   =     14727.6557 E_long   =    -19510.3219 Press    =       500.6096 
-Volume   =     11161.8085 
-SHAKE stats (type/ave/delta) on step 2040000
-  2 1.08989 2.26101e-06
-  4 0.944903 0
-  5 0.999898 6.68504e-06
-  6 109.47 0.000521516
----------------- Step  2040000 ----- CPU =   6795.2033 (sec) ----------------
-TotEng   =     -3315.8916 KinEng   =       630.2413 Temp     =       290.9627 
-PotEng   =     -3946.1328 E_bond   =         1.0757 E_angle  =         5.1655 
-E_dihed  =         0.5871 E_impro  =         0.0000 E_vdwl   =       729.4047 
-E_coul   =     14828.2100 E_long   =    -19510.5758 Press    =      -723.2509 
-Volume   =     11204.1665 
-SHAKE stats (type/ave/delta) on step 2045000
-  2 1.09007 9.38291e-07
-  4 0.945065 0
-  5 1.00007 8.60052e-06
-  6 109.47 0.000774308
----------------- Step  2045000 ----- CPU =   6812.5879 (sec) ----------------
-TotEng   =     -3360.3237 KinEng   =       627.8304 Temp     =       289.8497 
-PotEng   =     -3988.1542 E_bond   =         0.0749 E_angle  =         4.9626 
-E_dihed  =         0.1600 E_impro  =         0.0000 E_vdwl   =       761.5831 
-E_coul   =     14756.8552 E_long   =    -19511.7900 Press    =      -155.2502 
-Volume   =     10925.7957 
-SHAKE stats (type/ave/delta) on step 2050000
-  2 1.08999 8.0654e-07
-  4 0.944994 0
-  5 0.999994 9.19963e-06
-  6 109.47 0.000746602
----------------- Step  2050000 ----- CPU =   6829.5747 (sec) ----------------
-TotEng   =     -3331.0365 KinEng   =       671.2489 Temp     =       309.8946 
-PotEng   =     -4002.2853 E_bond   =         2.1205 E_angle  =         3.9064 
-E_dihed  =         0.7248 E_impro  =         0.0000 E_vdwl   =       734.0738 
-E_coul   =     14768.3019 E_long   =    -19511.4127 Press    =      -200.4542 
-Volume   =     10715.9227 
-SHAKE stats (type/ave/delta) on step 2055000
-  2 1.09008 1.14923e-06
-  4 0.945068 0
-  5 1.00007 7.45819e-06
-  6 109.47 0.000558633
----------------- Step  2055000 ----- CPU =   6846.5274 (sec) ----------------
-TotEng   =     -3375.6013 KinEng   =       645.0161 Temp     =       297.7838 
-PotEng   =     -4020.6174 E_bond   =         0.0787 E_angle  =         3.1411 
-E_dihed  =         0.4679 E_impro  =         0.0000 E_vdwl   =       760.1986 
-E_coul   =     14726.2592 E_long   =    -19510.7629 Press    =      -249.1597 
-Volume   =     10930.9517 
-SHAKE stats (type/ave/delta) on step 2060000
-  2 1.09 1.64818e-06
-  4 0.945003 0
-  5 1 8.6375e-06
-  6 109.47 0.000762168
----------------- Step  2060000 ----- CPU =   6863.5227 (sec) ----------------
-TotEng   =     -3389.3605 KinEng   =       646.7117 Temp     =       298.5666 
-PotEng   =     -4036.0722 E_bond   =         0.7687 E_angle  =         5.6309 
-E_dihed  =         1.3766 E_impro  =         0.0000 E_vdwl   =       788.6075 
-E_coul   =     14681.8646 E_long   =    -19514.3205 Press    =      -247.9644 
-Volume   =     11107.7181 
-SHAKE stats (type/ave/delta) on step 2065000
-  2 1.09 1.0024e-06
-  4 0.945002 0
-  5 1 5.37811e-06
-  6 109.47 0.000411224
----------------- Step  2065000 ----- CPU =   6880.6004 (sec) ----------------
-TotEng   =     -3325.4620 KinEng   =       660.5502 Temp     =       304.9554 
-PotEng   =     -3986.0123 E_bond   =         0.5517 E_angle  =         3.5530 
-E_dihed  =         0.2012 E_impro  =         0.0000 E_vdwl   =       749.4812 
-E_coul   =     14773.0569 E_long   =    -19512.8562 Press    =      -481.8974 
-Volume   =     11033.3030 
-SHAKE stats (type/ave/delta) on step 2070000
-  2 1.08995 2.021e-06
-  4 0.94496 0
-  5 0.999959 1.02328e-05
-  6 109.47 0.000933059
----------------- Step  2070000 ----- CPU =   6897.5066 (sec) ----------------
-TotEng   =     -3355.0552 KinEng   =       634.2660 Temp     =       292.8208 
-PotEng   =     -3989.3212 E_bond   =         0.6592 E_angle  =         4.5766 
-E_dihed  =         1.7735 E_impro  =         0.0000 E_vdwl   =       798.1230 
-E_coul   =     14717.6843 E_long   =    -19512.1379 Press    =       884.5812 
-Volume   =     10771.0432 
-SHAKE stats (type/ave/delta) on step 2075000
-  2 1.09005 4.2869e-07
-  4 0.945043 0
-  5 1.00005 4.53533e-06
-  6 109.47 0.000468027
----------------- Step  2075000 ----- CPU =   6913.9817 (sec) ----------------
-TotEng   =     -3340.9245 KinEng   =       638.7180 Temp     =       294.8761 
-PotEng   =     -3979.6425 E_bond   =         1.3299 E_angle  =         4.3148 
-E_dihed  =         0.5129 E_impro  =         0.0000 E_vdwl   =       700.5735 
-E_coul   =     14826.5806 E_long   =    -19512.9541 Press    =     -1864.5155 
-Volume   =     11216.3182 
-SHAKE stats (type/ave/delta) on step 2080000
-  2 1.08989 1.88189e-06
-  4 0.944902 0
-  5 0.999898 5.95718e-06
-  6 109.47 0.000781305
----------------- Step  2080000 ----- CPU =   6930.2935 (sec) ----------------
-TotEng   =     -3374.2918 KinEng   =       665.8435 Temp     =       307.3991 
-PotEng   =     -4040.1354 E_bond   =         1.0422 E_angle  =         2.3561 
-E_dihed  =         0.9032 E_impro  =         0.0000 E_vdwl   =       739.6634 
-E_coul   =     14724.8651 E_long   =    -19508.9654 Press    =      -779.3082 
-Volume   =     10893.5306 
-SHAKE stats (type/ave/delta) on step 2085000
-  2 1.09003 1.55592e-06
-  4 0.945023 0
-  5 1.00003 6.26506e-06
-  6 109.47 0.000701372
----------------- Step  2085000 ----- CPU =   6946.6085 (sec) ----------------
-TotEng   =     -3327.5714 KinEng   =       664.3295 Temp     =       306.7002 
-PotEng   =     -3991.9009 E_bond   =         1.9135 E_angle  =         5.4831 
-E_dihed  =         1.2872 E_impro  =         0.0000 E_vdwl   =       754.3941 
-E_coul   =     14753.8134 E_long   =    -19508.7922 Press    =       -24.7718 
-Volume   =     10903.5013 
-SHAKE stats (type/ave/delta) on step 2090000
-  2 1.08997 5.22296e-07
-  4 0.944975 0
-  5 0.999974 5.85966e-06
-  6 109.47 0.000460519
----------------- Step  2090000 ----- CPU =   6963.0558 (sec) ----------------
-TotEng   =     -3331.4355 KinEng   =       659.1870 Temp     =       304.3260 
-PotEng   =     -3990.6224 E_bond   =         0.8227 E_angle  =         4.8331 
-E_dihed  =         1.3431 E_impro  =         0.0000 E_vdwl   =       751.2158 
-E_coul   =     14765.4645 E_long   =    -19514.3017 Press    =      -392.1298 
-Volume   =     11095.9079 
-SHAKE stats (type/ave/delta) on step 2095000
-  2 1.08993 7.55031e-07
-  4 0.944938 0
-  5 0.999935 6.03406e-06
-  6 109.47 0.000435085
----------------- Step  2095000 ----- CPU =   6979.7429 (sec) ----------------
-TotEng   =     -3382.8787 KinEng   =       641.2443 Temp     =       296.0424 
-PotEng   =     -4024.1230 E_bond   =         0.4222 E_angle  =         7.2412 
-E_dihed  =         0.4037 E_impro  =         0.0000 E_vdwl   =       846.6877 
-E_coul   =     14631.6852 E_long   =    -19510.5630 Press    =      1069.6973 
-Volume   =     11102.3350 
-SHAKE stats (type/ave/delta) on step 2100000
-  2 1.09003 9.18338e-07
-  4 0.945025 0
-  5 1.00003 3.98848e-06
-  6 109.47 0.000427326
----------------- Step  2100000 ----- CPU =   6996.5236 (sec) ----------------
-TotEng   =     -3319.8232 KinEng   =       636.5571 Temp     =       293.8785 
-PotEng   =     -3956.3804 E_bond   =         1.2098 E_angle  =         4.8052 
-E_dihed  =         0.4435 E_impro  =         0.0000 E_vdwl   =       758.2532 
-E_coul   =     14792.8240 E_long   =    -19513.9160 Press    =      -266.5782 
-Volume   =     11058.9951 
-SHAKE stats (type/ave/delta) on step 2105000
-  2 1.08996 1.11745e-06
-  4 0.944965 0
-  5 0.999964 5.20504e-06
-  6 109.47 0.000543108
----------------- Step  2105000 ----- CPU =   7013.2414 (sec) ----------------
-TotEng   =     -3249.0017 KinEng   =       662.8215 Temp     =       306.0040 
-PotEng   =     -3911.8233 E_bond   =         0.2952 E_angle  =         3.9603 
-E_dihed  =         0.1986 E_impro  =         0.0000 E_vdwl   =       734.5168 
-E_coul   =     14858.9324 E_long   =    -19509.7265 Press    =      -262.8250 
-Volume   =     11138.4182 
-SHAKE stats (type/ave/delta) on step 2110000
-  2 1.09006 3.69276e-06
-  4 0.945055 0
-  5 1.00006 9.45829e-06
-  6 109.47 0.000951951
----------------- Step  2110000 ----- CPU =   7030.0994 (sec) ----------------
-TotEng   =     -3427.7392 KinEng   =       652.7335 Temp     =       301.3466 
-PotEng   =     -4080.4727 E_bond   =         0.0024 E_angle  =         5.3476 
-E_dihed  =         0.4044 E_impro  =         0.0000 E_vdwl   =       758.2092 
-E_coul   =     14668.0999 E_long   =    -19512.5361 Press    =      -758.5565 
-Volume   =     10921.3522 
-SHAKE stats (type/ave/delta) on step 2115000
-  2 1.09 1.06979e-06
-  4 0.945 0
-  5 1 6.50905e-06
-  6 109.47 0.000544789
----------------- Step  2115000 ----- CPU =   7046.8365 (sec) ----------------
-TotEng   =     -3347.5213 KinEng   =       660.9306 Temp     =       305.1310 
-PotEng   =     -4008.4519 E_bond   =         1.0689 E_angle  =         4.2128 
-E_dihed  =         0.3574 E_impro  =         0.0000 E_vdwl   =       760.9394 
-E_coul   =     14736.2373 E_long   =    -19511.2678 Press    =      -543.1429 
-Volume   =     11145.1508 
-SHAKE stats (type/ave/delta) on step 2120000
-  2 1.09001 2.47325e-06
-  4 0.94501 0
-  5 1.00001 7.04276e-06
-  6 109.47 0.000519549
----------------- Step  2120000 ----- CPU =   7063.8810 (sec) ----------------
-TotEng   =     -3381.1367 KinEng   =       616.0473 Temp     =       284.4098 
-PotEng   =     -3997.1840 E_bond   =         0.0871 E_angle  =         4.1665 
-E_dihed  =         0.4973 E_impro  =         0.0000 E_vdwl   =       757.6911 
-E_coul   =     14749.5324 E_long   =    -19509.1584 Press    =      -447.6729 
-Volume   =     11039.1997 
-SHAKE stats (type/ave/delta) on step 2125000
-  2 1.08996 2.34101e-07
-  4 0.944966 0
-  5 0.999965 3.39569e-06
-  6 109.47 0.000352313
----------------- Step  2125000 ----- CPU =   7081.1833 (sec) ----------------
-TotEng   =     -3345.8077 KinEng   =       650.5348 Temp     =       300.3316 
-PotEng   =     -3996.3425 E_bond   =         0.0013 E_angle  =         6.7886 
-E_dihed  =         1.1543 E_impro  =         0.0000 E_vdwl   =       702.1009 
-E_coul   =     14804.9102 E_long   =    -19511.2978 Press    =     -1146.9373 
-Volume   =     10949.3248 
-SHAKE stats (type/ave/delta) on step 2130000
-  2 1.09012 2.34405e-06
-  4 0.945104 0
-  5 1.00011 5.93524e-06
-  6 109.47 0.000418236
----------------- Step  2130000 ----- CPU =   7096.8580 (sec) ----------------
-TotEng   =     -3372.6054 KinEng   =       641.6594 Temp     =       296.2341 
-PotEng   =     -4014.2648 E_bond   =         0.2719 E_angle  =         4.4212 
-E_dihed  =         0.3250 E_impro  =         0.0000 E_vdwl   =       760.5570 
-E_coul   =     14730.6093 E_long   =    -19510.4492 Press    =      -316.1642 
-Volume   =     11065.6750 
-SHAKE stats (type/ave/delta) on step 2135000
-  2 1.08998 2.19288e-06
-  4 0.944983 0
-  5 0.999982 5.94064e-06
-  6 109.47 0.000577224
----------------- Step  2135000 ----- CPU =   7112.7318 (sec) ----------------
-TotEng   =     -3317.2920 KinEng   =       647.7524 Temp     =       299.0470 
-PotEng   =     -3965.0444 E_bond   =         0.2683 E_angle  =         7.6485 
-E_dihed  =         0.1332 E_impro  =         0.0000 E_vdwl   =       749.8749 
-E_coul   =     14788.3290 E_long   =    -19511.2983 Press    =      -391.0497 
-Volume   =     11104.0579 
-SHAKE stats (type/ave/delta) on step 2140000
-  2 1.08994 5.85899e-07
-  4 0.944951 0
-  5 0.999949 3.8853e-06
-  6 109.47 0.000379124
----------------- Step  2140000 ----- CPU =   7127.9995 (sec) ----------------
-TotEng   =     -3344.6136 KinEng   =       654.5254 Temp     =       302.1739 
-PotEng   =     -3999.1390 E_bond   =         0.0434 E_angle  =         2.8739 
-E_dihed  =         0.1674 E_impro  =         0.0000 E_vdwl   =       753.0116 
-E_coul   =     14759.7053 E_long   =    -19514.9406 Press    =      -338.0558 
-Volume   =     11043.0178 
-SHAKE stats (type/ave/delta) on step 2145000
-  2 1.09002 3.25593e-07
-  4 0.945017 0
-  5 1.00002 3.91649e-06
-  6 109.47 0.000385553
----------------- Step  2145000 ----- CPU =   7143.4565 (sec) ----------------
-TotEng   =     -3301.4495 KinEng   =       651.6105 Temp     =       300.8282 
-PotEng   =     -3953.0600 E_bond   =         1.1082 E_angle  =         7.3340 
-E_dihed  =         0.3445 E_impro  =         0.0000 E_vdwl   =       714.1201 
-E_coul   =     14832.8783 E_long   =    -19508.8451 Press    =     -1089.4137 
-Volume   =     11043.0026 
-SHAKE stats (type/ave/delta) on step 2150000
-  2 1.08995 1.45625e-06
-  4 0.944957 0
-  5 0.999955 7.04183e-06
-  6 109.47 0.000787706
----------------- Step  2150000 ----- CPU =   7158.5065 (sec) ----------------
-TotEng   =     -3355.0501 KinEng   =       652.0678 Temp     =       301.0393 
-PotEng   =     -4007.1179 E_bond   =         1.9156 E_angle  =         2.0869 
-E_dihed  =         0.2596 E_impro  =         0.0000 E_vdwl   =       760.6793 
-E_coul   =     14741.4431 E_long   =    -19513.5024 Press    =       387.9165 
-Volume   =     10800.3131 
-SHAKE stats (type/ave/delta) on step 2155000
-  2 1.09019 4.86059e-07
-  4 0.945161 0
-  5 1.00017 4.97655e-06
-  6 109.47 0.000396439
----------------- Step  2155000 ----- CPU =   7175.0138 (sec) ----------------
-TotEng   =     -3320.8885 KinEng   =       645.4184 Temp     =       297.9695 
-PotEng   =     -3966.3069 E_bond   =         0.0544 E_angle  =         5.3441 
-E_dihed  =         1.9110 E_impro  =         0.0000 E_vdwl   =       700.4922 
-E_coul   =     14836.5902 E_long   =    -19510.6989 Press    =     -1053.0282 
-Volume   =     10947.0325 
-SHAKE stats (type/ave/delta) on step 2160000
-  2 1.09002 2.50644e-06
-  4 0.94502 0
-  5 1.00002 9.89236e-06
-  6 109.47 0.000993539
----------------- Step  2160000 ----- CPU =   7191.8780 (sec) ----------------
-TotEng   =     -3323.1040 KinEng   =       634.8153 Temp     =       293.0744 
-PotEng   =     -3957.9193 E_bond   =         2.0570 E_angle  =         3.9943 
-E_dihed  =         1.4726 E_impro  =         0.0000 E_vdwl   =       701.3485 
-E_coul   =     14843.1531 E_long   =    -19509.9448 Press    =     -1479.4202 
-Volume   =     11052.8346 
-SHAKE stats (type/ave/delta) on step 2165000
-  2 1.09004 8.64495e-07
-  4 0.945033 0
-  5 1.00004 5.31673e-06
-  6 109.47 0.000499385
----------------- Step  2165000 ----- CPU =   7209.0858 (sec) ----------------
-TotEng   =     -3402.6025 KinEng   =       650.7805 Temp     =       300.4450 
-PotEng   =     -4053.3829 E_bond   =         1.6998 E_angle  =         3.0704 
-E_dihed  =         0.2697 E_impro  =         0.0000 E_vdwl   =       761.3278 
-E_coul   =     14689.6708 E_long   =    -19509.4214 Press    =      -927.5845 
-Volume   =     11291.8472 
-SHAKE stats (type/ave/delta) on step 2170000
-  2 1.08998 1.59593e-07
-  4 0.944982 0
-  5 0.999982 5.60691e-06
-  6 109.47 0.000359423
----------------- Step  2170000 ----- CPU =   7225.9508 (sec) ----------------
-TotEng   =     -3309.4792 KinEng   =       665.2887 Temp     =       307.1430 
-PotEng   =     -3974.7679 E_bond   =         0.4459 E_angle  =         4.5921 
-E_dihed  =         0.5707 E_impro  =         0.0000 E_vdwl   =       733.6340 
-E_coul   =     14798.5765 E_long   =    -19512.5873 Press    =      -845.7246 
-Volume   =     10989.1774 
-SHAKE stats (type/ave/delta) on step 2175000
-  2 1.08997 3.08246e-08
-  4 0.944972 1.55431e-15
-  5 0.999972 4.1338e-06
-  6 109.47 0.000383419
----------------- Step  2175000 ----- CPU =   7242.5911 (sec) ----------------
-TotEng   =     -3349.0893 KinEng   =       670.7946 Temp     =       309.6849 
-PotEng   =     -4019.8840 E_bond   =         0.1811 E_angle  =         3.2891 
-E_dihed  =         0.2203 E_impro  =         0.0000 E_vdwl   =       778.4882 
-E_coul   =     14706.6215 E_long   =    -19508.6842 Press    =       -44.7913 
-Volume   =     11045.2823 
-SHAKE stats (type/ave/delta) on step 2180000
-  2 1.08995 1.02261e-06
-  4 0.944958 0
-  5 0.999957 9.78234e-06
-  6 109.47 0.00071011
----------------- Step  2180000 ----- CPU =   7259.0508 (sec) ----------------
-TotEng   =     -3411.9610 KinEng   =       602.2460 Temp     =       278.0381 
-PotEng   =     -4014.2069 E_bond   =         0.2172 E_angle  =         4.4574 
-E_dihed  =         0.3588 E_impro  =         0.0000 E_vdwl   =       768.5731 
-E_coul   =     14722.5467 E_long   =    -19510.3602 Press    =      -581.6204 
-Volume   =     11176.2236 
-SHAKE stats (type/ave/delta) on step 2185000
-  2 1.08986 1.8893e-06
-  4 0.94488 0
-  5 0.999874 7.83423e-06
-  6 109.47 0.000779773
----------------- Step  2185000 ----- CPU =   7275.8557 (sec) ----------------
-TotEng   =     -3338.8403 KinEng   =       646.4387 Temp     =       298.4405 
-PotEng   =     -3985.2790 E_bond   =         0.2246 E_angle  =         2.8743 
-E_dihed  =         0.6693 E_impro  =         0.0000 E_vdwl   =       766.5649 
-E_coul   =     14756.3410 E_long   =    -19511.9531 Press    =      -120.6141 
-Volume   =     11098.1898 
-SHAKE stats (type/ave/delta) on step 2190000
-  2 1.08999 1.9369e-06
-  4 0.944991 0
-  5 0.999992 5.98951e-06
-  6 109.47 0.000662089
----------------- Step  2190000 ----- CPU =   7292.6703 (sec) ----------------
-TotEng   =     -3348.9371 KinEng   =       663.3017 Temp     =       306.2257 
-PotEng   =     -4012.2388 E_bond   =         1.8714 E_angle  =         2.0287 
-E_dihed  =         0.6721 E_impro  =         0.0000 E_vdwl   =       742.5523 
-E_coul   =     14752.8707 E_long   =    -19512.2339 Press    =      -293.9876 
-Volume   =     10799.4250 
-SHAKE stats (type/ave/delta) on step 2195000
-  2 1.08996 8.57696e-07
-  4 0.944968 0
-  5 0.999966 8.11592e-06
-  6 109.47 0.000931669
----------------- Step  2195000 ----- CPU =   7309.2717 (sec) ----------------
-TotEng   =     -3385.9372 KinEng   =       632.6277 Temp     =       292.0644 
-PotEng   =     -4018.5649 E_bond   =         0.0267 E_angle  =         3.6159 
-E_dihed  =         0.3153 E_impro  =         0.0000 E_vdwl   =       812.6217 
-E_coul   =     14677.7534 E_long   =    -19512.8980 Press    =       829.8772 
-Volume   =     10762.6101 
-SHAKE stats (type/ave/delta) on step 2200000
-  2 1.09001 2.87976e-06
-  4 0.945011 0
-  5 1.00001 1.01524e-05
-  6 109.47 0.00100662
----------------- Step  2200000 ----- CPU =   7325.6365 (sec) ----------------
-TotEng   =     -3340.2461 KinEng   =       646.4533 Temp     =       298.4473 
-PotEng   =     -3986.6994 E_bond   =         0.0978 E_angle  =         2.5774 
-E_dihed  =         1.3500 E_impro  =         0.0000 E_vdwl   =       863.8515 
-E_coul   =     14656.1211 E_long   =    -19510.6972 Press    =      1805.1466 
-Volume   =     10951.6259 
-SHAKE stats (type/ave/delta) on step 2205000
-  2 1.09002 2.43018e-06
-  4 0.945015 0
-  5 1.00002 1.05573e-05
-  6 109.47 0.000686955
----------------- Step  2205000 ----- CPU =   7342.2875 (sec) ----------------
-TotEng   =     -3317.3373 KinEng   =       648.3292 Temp     =       299.3133 
-PotEng   =     -3965.6664 E_bond   =         0.3295 E_angle  =         3.7801 
-E_dihed  =         0.8136 E_impro  =         0.0000 E_vdwl   =       738.7482 
-E_coul   =     14800.0734 E_long   =    -19509.4114 Press    =      -204.0888 
-Volume   =     10863.9330 
-SHAKE stats (type/ave/delta) on step 2210000
-  2 1.09001 5.9768e-07
-  4 0.945008 0
-  5 1.00001 4.87442e-06
-  6 109.47 0.000432223
----------------- Step  2210000 ----- CPU =   7359.0123 (sec) ----------------
-TotEng   =     -3373.1059 KinEng   =       644.5394 Temp     =       297.5637 
-PotEng   =     -4017.6453 E_bond   =         0.3673 E_angle  =         6.4312 
-E_dihed  =         1.0848 E_impro  =         0.0000 E_vdwl   =       803.9387 
-E_coul   =     14681.1777 E_long   =    -19510.6451 Press    =       422.1299 
-Volume   =     10974.3890 
-SHAKE stats (type/ave/delta) on step 2215000
-  2 1.0901 2.90079e-06
-  4 0.945092 0
-  5 1.0001 6.5598e-06
-  6 109.47 0.000595545
----------------- Step  2215000 ----- CPU =   7376.1184 (sec) ----------------
-TotEng   =     -3355.5756 KinEng   =       654.9156 Temp     =       302.3541 
-PotEng   =     -4010.4913 E_bond   =         0.7470 E_angle  =         3.2403 
-E_dihed  =         0.6189 E_impro  =         0.0000 E_vdwl   =       780.0247 
-E_coul   =     14716.5361 E_long   =    -19511.6582 Press    =       -92.6586 
-Volume   =     11045.9866 
-SHAKE stats (type/ave/delta) on step 2220000
-  2 1.08998 2.5922e-06
-  4 0.944987 0
-  5 0.999987 1.05262e-05
-  6 109.47 0.000650247
----------------- Step  2220000 ----- CPU =   7393.1487 (sec) ----------------
-TotEng   =     -3347.8681 KinEng   =       647.3091 Temp     =       298.8424 
-PotEng   =     -3995.1772 E_bond   =         0.0635 E_angle  =         4.0804 
-E_dihed  =         0.7005 E_impro  =         0.0000 E_vdwl   =       829.2893 
-E_coul   =     14683.0652 E_long   =    -19512.3761 Press    =      1223.2191 
-Volume   =     10954.7237 
-SHAKE stats (type/ave/delta) on step 2225000
-  2 1.08997 1.77956e-06
-  4 0.944977 0
-  5 0.999977 1.11477e-05
-  6 109.47 0.000851507
----------------- Step  2225000 ----- CPU =   7410.6352 (sec) ----------------
-TotEng   =     -3328.0103 KinEng   =       674.2216 Temp     =       311.2670 
-PotEng   =     -4002.2319 E_bond   =         0.5057 E_angle  =         3.9360 
-E_dihed  =         0.2482 E_impro  =         0.0000 E_vdwl   =       724.1475 
-E_coul   =     14780.2041 E_long   =    -19511.2734 Press    =     -1073.5892 
-Volume   =     11179.1856 
-SHAKE stats (type/ave/delta) on step 2230000
-  2 1.09001 1.10988e-06
-  4 0.945006 0
-  5 1.00001 7.02409e-06
-  6 109.47 0.000585852
----------------- Step  2230000 ----- CPU =   7427.5969 (sec) ----------------
-TotEng   =     -3322.6616 KinEng   =       686.6770 Temp     =       317.0173 
-PotEng   =     -4009.3386 E_bond   =         0.2957 E_angle  =         5.2905 
-E_dihed  =         1.0261 E_impro  =         0.0000 E_vdwl   =       742.1240 
-E_coul   =     14751.6920 E_long   =    -19509.7669 Press    =      -397.3695 
-Volume   =     10865.0144 
-SHAKE stats (type/ave/delta) on step 2235000
-  2 1.08993 7.41621e-07
-  4 0.94494 0
-  5 0.999937 3.89517e-06
-  6 109.47 0.000377526
----------------- Step  2235000 ----- CPU =   7444.5926 (sec) ----------------
-TotEng   =     -3329.0646 KinEng   =       634.0188 Temp     =       292.7067 
-PotEng   =     -3963.0834 E_bond   =         0.2854 E_angle  =         6.4871 
-E_dihed  =         0.1860 E_impro  =         0.0000 E_vdwl   =       741.1124 
-E_coul   =     14800.1833 E_long   =    -19511.3376 Press    =      -392.8817 
-Volume   =     11096.7759 
-SHAKE stats (type/ave/delta) on step 2240000
-  2 1.09004 5.11962e-08
-  4 0.945036 0
-  5 1.00004 4.02713e-06
-  6 109.47 0.000362547
----------------- Step  2240000 ----- CPU =   7461.7696 (sec) ----------------
-TotEng   =     -3358.9449 KinEng   =       631.7013 Temp     =       291.6367 
-PotEng   =     -3990.6463 E_bond   =         0.7008 E_angle  =         7.0095 
-E_dihed  =         0.7389 E_impro  =         0.0000 E_vdwl   =       713.1320 
-E_coul   =     14799.2753 E_long   =    -19511.5028 Press    =     -1571.8393 
-Volume   =     11172.7182 
-SHAKE stats (type/ave/delta) on step 2245000
-  2 1.09012 5.39575e-07
-  4 0.945106 0
-  5 1.00011 5.45589e-06
-  6 109.47 0.000479413
----------------- Step  2245000 ----- CPU =   7479.0598 (sec) ----------------
-TotEng   =     -3382.8597 KinEng   =       652.6793 Temp     =       301.3216 
-PotEng   =     -4035.5389 E_bond   =         0.5987 E_angle  =         3.0263 
-E_dihed  =         1.3046 E_impro  =         0.0000 E_vdwl   =       785.6608 
-E_coul   =     14689.0560 E_long   =    -19515.1852 Press    =       173.1286 
-Volume   =     10793.0648 
-SHAKE stats (type/ave/delta) on step 2250000
-  2 1.09015 6.11511e-07
-  4 0.945132 1.11022e-15
-  5 1.00014 4.12491e-06
-  6 109.47 0.000380253
----------------- Step  2250000 ----- CPU =   7496.0897 (sec) ----------------
-TotEng   =     -3276.4266 KinEng   =       651.4122 Temp     =       300.7366 
-PotEng   =     -3927.8388 E_bond   =         0.0719 E_angle  =         5.2908 
-E_dihed  =         1.0738 E_impro  =         0.0000 E_vdwl   =       749.5850 
-E_coul   =     14822.6606 E_long   =    -19506.5210 Press    =       245.3642 
-Volume   =     10873.1745 
-SHAKE stats (type/ave/delta) on step 2255000
-  2 1.09019 4.94101e-07
-  4 0.945161 0
-  5 1.00017 6.32468e-06
-  6 109.47 0.000636753
----------------- Step  2255000 ----- CPU =   7511.6922 (sec) ----------------
-TotEng   =     -3247.1446 KinEng   =       644.8506 Temp     =       297.7074 
-PotEng   =     -3891.9952 E_bond   =         0.7289 E_angle  =         4.9529 
-E_dihed  =         1.8462 E_impro  =         0.0000 E_vdwl   =       801.5963 
-E_coul   =     14812.6436 E_long   =    -19513.7631 Press    =      1584.9650 
-Volume   =     10854.6088 
-SHAKE stats (type/ave/delta) on step 2260000
-  2 1.08991 3.88303e-07
-  4 0.94492 0
-  5 0.999916 3.8758e-06
-  6 109.47 0.000421211
----------------- Step  2260000 ----- CPU =   7527.8438 (sec) ----------------
-TotEng   =     -3325.3746 KinEng   =       661.0130 Temp     =       305.1690 
-PotEng   =     -3986.3876 E_bond   =         0.4244 E_angle  =         5.0941 
-E_dihed  =         0.8285 E_impro  =         0.0000 E_vdwl   =       718.0766 
-E_coul   =     14803.3513 E_long   =    -19514.1626 Press    =      -741.6908 
-Volume   =     10907.6169 
-SHAKE stats (type/ave/delta) on step 2265000
-  2 1.08986 4.253e-07
-  4 0.944876 0
-  5 0.99987 4.77009e-06
-  6 109.47 0.000524697
----------------- Step  2265000 ----- CPU =   7543.8793 (sec) ----------------
-TotEng   =     -3338.4854 KinEng   =       650.4819 Temp     =       300.3072 
-PotEng   =     -3988.9673 E_bond   =         1.5520 E_angle  =         7.0943 
-E_dihed  =         1.1238 E_impro  =         0.0000 E_vdwl   =       775.6668 
-E_coul   =     14737.9933 E_long   =    -19512.3975 Press    =       139.2486 
-Volume   =     11056.8253 
-SHAKE stats (type/ave/delta) on step 2270000
-  2 1.09001 1.66654e-06
-  4 0.945012 0
-  5 1.00001 6.8688e-06
-  6 109.47 0.000648747
----------------- Step  2270000 ----- CPU =   7559.7721 (sec) ----------------
-TotEng   =     -3360.4242 KinEng   =       622.6866 Temp     =       287.4749 
-PotEng   =     -3983.1108 E_bond   =         0.1782 E_angle  =         1.8026 
-E_dihed  =         0.2492 E_impro  =         0.0000 E_vdwl   =       748.9086 
-E_coul   =     14777.2247 E_long   =    -19511.4742 Press    =      -376.7132 
-Volume   =     11040.4986 
-SHAKE stats (type/ave/delta) on step 2275000
-  2 1.09001 1.03796e-06
-  4 0.945004 0
-  5 1.00001 7.01964e-06
-  6 109.47 0.000550738
----------------- Step  2275000 ----- CPU =   7575.7094 (sec) ----------------
-TotEng   =     -3355.9305 KinEng   =       642.0885 Temp     =       296.4322 
-PotEng   =     -3998.0191 E_bond   =         0.0052 E_angle  =         5.6306 
-E_dihed  =         1.0987 E_impro  =         0.0000 E_vdwl   =       716.1626 
-E_coul   =     14787.1068 E_long   =    -19508.0229 Press    =      -817.4756 
-Volume   =     10730.2180 
-SHAKE stats (type/ave/delta) on step 2280000
-  2 1.09016 6.67235e-07
-  4 0.945135 0
-  5 1.00015 8.05339e-06
-  6 109.47 0.000592295
----------------- Step  2280000 ----- CPU =   7593.8896 (sec) ----------------
-TotEng   =     -3371.7446 KinEng   =       634.5977 Temp     =       292.9739 
-PotEng   =     -4006.3423 E_bond   =         0.3685 E_angle  =         2.3983 
-E_dihed  =         0.6073 E_impro  =         0.0000 E_vdwl   =       771.7948 
-E_coul   =     14733.7925 E_long   =    -19515.3036 Press    =      -244.0570 
-Volume   =     11043.9117 
-SHAKE stats (type/ave/delta) on step 2285000
-  2 1.08993 9.34874e-08
-  4 0.944943 0
-  5 0.999941 4.82679e-06
-  6 109.47 0.000380374
----------------- Step  2285000 ----- CPU =   7611.2007 (sec) ----------------
-TotEng   =     -3364.9087 KinEng   =       633.3223 Temp     =       292.3851 
-PotEng   =     -3998.2310 E_bond   =         0.1269 E_angle  =         1.9440 
-E_dihed  =         0.2225 E_impro  =         0.0000 E_vdwl   =       747.0193 
-E_coul   =     14766.7998 E_long   =    -19514.3434 Press    =       -73.7784 
-Volume   =     10795.4490 
-SHAKE stats (type/ave/delta) on step 2290000
-  2 1.09009 1.83658e-06
-  4 0.945076 0
-  5 1.00008 1.11802e-05
-  6 109.47 0.000954322
----------------- Step  2290000 ----- CPU =   7628.7737 (sec) ----------------
-TotEng   =     -3349.3813 KinEng   =       662.5040 Temp     =       305.8574 
-PotEng   =     -4011.8853 E_bond   =         1.1707 E_angle  =         3.0034 
-E_dihed  =         0.1200 E_impro  =         0.0000 E_vdwl   =       782.5981 
-E_coul   =     14711.9635 E_long   =    -19510.7410 Press    =       369.8092 
-Volume   =     10895.7838 
-SHAKE stats (type/ave/delta) on step 2295000
-  2 1.09016 4.03449e-07
-  4 0.945138 0
-  5 1.00015 5.34165e-06
-  6 109.47 0.000509314
----------------- Step  2295000 ----- CPU =   7646.0274 (sec) ----------------
-TotEng   =     -3347.8769 KinEng   =       656.1158 Temp     =       302.9081 
-PotEng   =     -4003.9927 E_bond   =         0.6896 E_angle  =         3.1834 
-E_dihed  =         0.4284 E_impro  =         0.0000 E_vdwl   =       757.1483 
-E_coul   =     14744.4697 E_long   =    -19509.9120 Press    =      -123.9757 
-Volume   =     10971.0925 
-SHAKE stats (type/ave/delta) on step 2300000
-  2 1.08993 3.99973e-07
-  4 0.944937 0
-  5 0.999934 4.18436e-06
-  6 109.47 0.000426241
----------------- Step  2300000 ----- CPU =   7663.1699 (sec) ----------------
-TotEng   =     -3258.6601 KinEng   =       715.1087 Temp     =       330.1433 
-PotEng   =     -3973.7688 E_bond   =         0.7860 E_angle  =         4.3374 
-E_dihed  =         0.9335 E_impro  =         0.0000 E_vdwl   =       762.7554 
-E_coul   =     14768.3578 E_long   =    -19510.9389 Press    =       163.2607 
-Volume   =     10944.2745 
-SHAKE stats (type/ave/delta) on step 2305000
-  2 1.09006 7.99548e-07
-  4 0.945053 0
-  5 1.00006 4.43166e-06
-  6 109.47 0.000400429
----------------- Step  2305000 ----- CPU =   7680.3336 (sec) ----------------
-TotEng   =     -3376.3841 KinEng   =       645.7423 Temp     =       298.1190 
-PotEng   =     -4022.1264 E_bond   =         0.6590 E_angle  =         3.8933 
-E_dihed  =         0.2024 E_impro  =         0.0000 E_vdwl   =       782.5538 
-E_coul   =     14702.2251 E_long   =    -19511.6600 Press    =       -68.1785 
-Volume   =     11003.9890 
-SHAKE stats (type/ave/delta) on step 2310000
-  2 1.08992 1.90703e-06
-  4 0.944931 0
-  5 0.999929 7.02564e-06
-  6 109.47 0.00066118
----------------- Step  2310000 ----- CPU =   7697.3050 (sec) ----------------
-TotEng   =     -3395.0170 KinEng   =       634.7641 Temp     =       293.0507 
-PotEng   =     -4029.7810 E_bond   =         0.3918 E_angle  =         3.3302 
-E_dihed  =         1.0799 E_impro  =         0.0000 E_vdwl   =       803.0415 
-E_coul   =     14673.2661 E_long   =    -19510.8905 Press    =       625.2607 
-Volume   =     10931.4526 
-SHAKE stats (type/ave/delta) on step 2315000
-  2 1.08983 1.7098e-06
-  4 0.944854 0
-  5 0.999846 8.71044e-06
-  6 109.47 0.00060087
----------------- Step  2315000 ----- CPU =   7714.3298 (sec) ----------------
-TotEng   =     -3288.6717 KinEng   =       651.4103 Temp     =       300.7358 
-PotEng   =     -3940.0820 E_bond   =         0.1354 E_angle  =         2.9324 
-E_dihed  =         0.2195 E_impro  =         0.0000 E_vdwl   =       802.1006 
-E_coul   =     14761.7652 E_long   =    -19507.2352 Press    =      1202.4123 
-Volume   =     10911.4436 
-SHAKE stats (type/ave/delta) on step 2320000
-  2 1.0899 9.5974e-07
-  4 0.944913 0
-  5 0.999911 8.25306e-06
-  6 109.47 0.000696874
----------------- Step  2320000 ----- CPU =   7731.2961 (sec) ----------------
-TotEng   =     -3333.9011 KinEng   =       627.1221 Temp     =       289.5227 
-PotEng   =     -3961.0233 E_bond   =         0.0152 E_angle  =         3.2017 
-E_dihed  =         0.3468 E_impro  =         0.0000 E_vdwl   =       696.5600 
-E_coul   =     14852.2860 E_long   =    -19513.4330 Press    =      -942.5840 
-Volume   =     10886.4456 
-SHAKE stats (type/ave/delta) on step 2325000
-  2 1.08994 2.88023e-06
-  4 0.944948 0
-  5 0.999946 9.34567e-06
-  6 109.47 0.000890166
----------------- Step  2325000 ----- CPU =   7748.4755 (sec) ----------------
-TotEng   =     -3319.2002 KinEng   =       662.3341 Temp     =       305.7789 
-PotEng   =     -3981.5343 E_bond   =         0.1689 E_angle  =         3.0691 
-E_dihed  =         0.1042 E_impro  =         0.0000 E_vdwl   =       727.2639 
-E_coul   =     14797.4693 E_long   =    -19509.6097 Press    =      -574.2034 
-Volume   =     10960.1550 
-SHAKE stats (type/ave/delta) on step 2330000
-  2 1.0899 9.67982e-07
-  4 0.944914 0
-  5 0.99991 3.7771e-06
-  6 109.47 0.000463426
----------------- Step  2330000 ----- CPU =   7764.9907 (sec) ----------------
-TotEng   =     -3311.4102 KinEng   =       668.3098 Temp     =       308.5377 
-PotEng   =     -3979.7200 E_bond   =         0.5338 E_angle  =         2.1320 
-E_dihed  =         0.2971 E_impro  =         0.0000 E_vdwl   =       714.3440 
-E_coul   =     14813.4114 E_long   =    -19510.4382 Press    =      -859.7667 
-Volume   =     10960.1718 
-SHAKE stats (type/ave/delta) on step 2335000
-  2 1.09005 1.49745e-06
-  4 0.945046 0
-  5 1.00005 5.07988e-06
-  6 109.47 0.00058337
----------------- Step  2335000 ----- CPU =   7781.7705 (sec) ----------------
-TotEng   =     -3319.6309 KinEng   =       662.2824 Temp     =       305.7551 
-PotEng   =     -3981.9134 E_bond   =         1.2236 E_angle  =         2.8155 
-E_dihed  =         0.6398 E_impro  =         0.0000 E_vdwl   =       732.6696 
-E_coul   =     14790.5061 E_long   =    -19509.7680 Press    =       -69.2268 
-Volume   =     10700.9555 
-SHAKE stats (type/ave/delta) on step 2340000
-  2 1.09003 3.67633e-07
-  4 0.945029 0
-  5 1.00003 3.88224e-06
-  6 109.47 0.000348713
----------------- Step  2340000 ----- CPU =   7798.4622 (sec) ----------------
-TotEng   =     -3339.6482 KinEng   =       642.5144 Temp     =       296.6288 
-PotEng   =     -3982.1626 E_bond   =         0.5664 E_angle  =         1.2656 
-E_dihed  =         0.6237 E_impro  =         0.0000 E_vdwl   =       730.5593 
-E_coul   =     14794.1572 E_long   =    -19509.3348 Press    =      -581.6387 
-Volume   =     11036.8374 
-SHAKE stats (type/ave/delta) on step 2345000
-  2 1.09005 2.43892e-07
-  4 0.945046 0
-  5 1.00005 3.82813e-06
-  6 109.47 0.000410002
----------------- Step  2345000 ----- CPU =   7815.3555 (sec) ----------------
-TotEng   =     -3305.0263 KinEng   =       675.9810 Temp     =       312.0793 
-PotEng   =     -3981.0073 E_bond   =         0.1118 E_angle  =         3.4403 
-E_dihed  =         1.3019 E_impro  =         0.0000 E_vdwl   =       744.5216 
-E_coul   =     14782.5429 E_long   =    -19512.9258 Press    =      -272.0008 
-Volume   =     11057.3587 
-SHAKE stats (type/ave/delta) on step 2350000
-  2 1.09008 4.61678e-07
-  4 0.945073 0
-  5 1.00008 3.84904e-06
-  6 109.47 0.000350841
----------------- Step  2350000 ----- CPU =   7832.7329 (sec) ----------------
-TotEng   =     -3348.9015 KinEng   =       634.9372 Temp     =       293.1306 
-PotEng   =     -3983.8387 E_bond   =         1.5754 E_angle  =         4.5247 
-E_dihed  =         0.0634 E_impro  =         0.0000 E_vdwl   =       739.0015 
-E_coul   =     14783.4789 E_long   =    -19512.4824 Press    =        -2.0180 
-Volume   =     10765.0999 
-SHAKE stats (type/ave/delta) on step 2355000
-  2 1.09016 4.44161e-07
-  4 0.94514 0
-  5 1.00015 3.77968e-06
-  6 109.47 0.000426588
----------------- Step  2355000 ----- CPU =   7849.3404 (sec) ----------------
-TotEng   =     -3307.5319 KinEng   =       661.8702 Temp     =       305.5648 
-PotEng   =     -3969.4022 E_bond   =         1.0023 E_angle  =         3.9520 
-E_dihed  =         1.7594 E_impro  =         0.0000 E_vdwl   =       747.0020 
-E_coul   =     14788.3130 E_long   =    -19511.4308 Press    =      -333.1660 
-Volume   =     11012.9498 
-SHAKE stats (type/ave/delta) on step 2360000
-  2 1.09004 4.01336e-06
-  4 0.945039 0
-  5 1.00004 9.59861e-06
-  6 109.47 0.0010319
----------------- Step  2360000 ----- CPU =   7866.2351 (sec) ----------------
-TotEng   =     -3379.0886 KinEng   =       636.2612 Temp     =       293.7419 
-PotEng   =     -4015.3498 E_bond   =         0.4076 E_angle  =         6.8003 
-E_dihed  =         0.3277 E_impro  =         0.0000 E_vdwl   =       782.4524 
-E_coul   =     14705.8947 E_long   =    -19511.2323 Press    =      -345.9638 
-Volume   =     11172.2516 
-SHAKE stats (type/ave/delta) on step 2365000
-  2 1.08988 6.67315e-06
-  4 0.944901 0
-  5 0.999893 8.80395e-06
-  6 109.47 0.00102701
----------------- Step  2365000 ----- CPU =   7883.0065 (sec) ----------------
-TotEng   =     -3382.2518 KinEng   =       643.4949 Temp     =       297.0815 
-PotEng   =     -4025.7467 E_bond   =         0.4029 E_angle  =         4.7562 
-E_dihed  =         0.4395 E_impro  =         0.0000 E_vdwl   =       804.6748 
-E_coul   =     14678.6084 E_long   =    -19514.6285 Press    =       694.4564 
-Volume   =     10898.2362 
-SHAKE stats (type/ave/delta) on step 2370000
-  2 1.08999 8.77792e-07
-  4 0.94499 0
-  5 0.99999 3.47679e-06
-  6 109.47 0.000391494
----------------- Step  2370000 ----- CPU =   7899.7567 (sec) ----------------
-TotEng   =     -3349.6036 KinEng   =       650.2645 Temp     =       300.2068 
-PotEng   =     -3999.8680 E_bond   =         0.8405 E_angle  =         3.0076 
-E_dihed  =         0.4050 E_impro  =         0.0000 E_vdwl   =       790.9808 
-E_coul   =     14717.8903 E_long   =    -19512.9922 Press    =       482.7137 
-Volume   =     11036.1177 
-SHAKE stats (type/ave/delta) on step 2375000
-  2 1.0899 1.50355e-06
-  4 0.944909 0
-  5 0.999905 3.76658e-06
-  6 109.47 0.000383507
----------------- Step  2375000 ----- CPU =   7916.3794 (sec) ----------------
-TotEng   =     -3323.4039 KinEng   =       659.7949 Temp     =       304.6067 
-PotEng   =     -3983.1988 E_bond   =         0.7935 E_angle  =         3.4385 
-E_dihed  =         0.1116 E_impro  =         0.0000 E_vdwl   =       766.9427 
-E_coul   =     14756.5138 E_long   =    -19510.9989 Press    =       232.2734 
-Volume   =     11078.9119 
-SHAKE stats (type/ave/delta) on step 2380000
-  2 1.08992 7.64164e-07
-  4 0.944928 0
-  5 0.999925 5.78322e-06
-  6 109.47 0.000703636
----------------- Step  2380000 ----- CPU =   7932.0120 (sec) ----------------
-TotEng   =     -3388.8570 KinEng   =       631.5964 Temp     =       291.5883 
-PotEng   =     -4020.4534 E_bond   =         0.1151 E_angle  =         7.2266 
-E_dihed  =         0.2337 E_impro  =         0.0000 E_vdwl   =       810.2263 
-E_coul   =     14673.2970 E_long   =    -19511.5521 Press    =       571.1572 
-Volume   =     10921.6045 
-SHAKE stats (type/ave/delta) on step 2385000
-  2 1.09002 6.24492e-07
-  4 0.945016 0
-  5 1.00002 4.97756e-06
-  6 109.47 0.000448533
----------------- Step  2385000 ----- CPU =   7947.6527 (sec) ----------------
-TotEng   =     -3380.3285 KinEng   =       629.1012 Temp     =       290.4363 
-PotEng   =     -4009.4297 E_bond   =         0.2561 E_angle  =         5.9776 
-E_dihed  =         0.9036 E_impro  =         0.0000 E_vdwl   =       781.4969 
-E_coul   =     14716.1986 E_long   =    -19514.2625 Press    =        82.4451 
-Volume   =     10929.3402 
-SHAKE stats (type/ave/delta) on step 2390000
-  2 1.09003 2.14587e-06
-  4 0.945026 0
-  5 1.00003 8.09459e-06
-  6 109.47 0.000694253
----------------- Step  2390000 ----- CPU =   7963.5464 (sec) ----------------
-TotEng   =     -3316.0124 KinEng   =       672.8948 Temp     =       310.6545 
-PotEng   =     -3988.9072 E_bond   =         0.1803 E_angle  =         5.4365 
-E_dihed  =         0.2854 E_impro  =         0.0000 E_vdwl   =       831.9342 
-E_coul   =     14687.6139 E_long   =    -19514.3574 Press    =      1164.0252 
-Volume   =     11064.3018 
-SHAKE stats (type/ave/delta) on step 2395000
-  2 1.0899 2.21582e-07
-  4 0.944916 0
-  5 0.999912 4.3312e-06
-  6 109.47 0.000350865
----------------- Step  2395000 ----- CPU =   7979.0299 (sec) ----------------
-TotEng   =     -3372.4318 KinEng   =       632.2362 Temp     =       291.8837 
-PotEng   =     -4004.6680 E_bond   =         0.3651 E_angle  =         3.2349 
-E_dihed  =         1.1200 E_impro  =         0.0000 E_vdwl   =       749.5128 
-E_coul   =     14751.6928 E_long   =    -19510.5937 Press    =      -859.8524 
-Volume   =     11286.3160 
-SHAKE stats (type/ave/delta) on step 2400000
-  2 1.09006 1.63263e-06
-  4 0.945049 0
-  5 1.00005 6.99652e-06
-  6 109.47 0.000551527
----------------- Step  2400000 ----- CPU =   7994.8126 (sec) ----------------
-TotEng   =     -3432.7804 KinEng   =       614.3235 Temp     =       283.6139 
-PotEng   =     -4047.1039 E_bond   =         2.3070 E_angle  =         2.1689 
-E_dihed  =         0.4588 E_impro  =         0.0000 E_vdwl   =       737.9489 
-E_coul   =     14721.4518 E_long   =    -19511.4393 Press    =      -725.3280 
-Volume   =     10965.0593 
-SHAKE stats (type/ave/delta) on step 2405000
-  2 1.08992 1.67244e-06
-  4 0.944934 0
-  5 0.999932 1.04096e-05
-  6 109.47 0.000904696
----------------- Step  2405000 ----- CPU =   8012.1206 (sec) ----------------
-TotEng   =     -3348.6223 KinEng   =       656.9904 Temp     =       303.3119 
-PotEng   =     -4005.6127 E_bond   =         0.4604 E_angle  =         4.8098 
-E_dihed  =         0.4553 E_impro  =         0.0000 E_vdwl   =       749.7900 
-E_coul   =     14751.6442 E_long   =    -19512.7725 Press    =      -333.2014 
-Volume   =     10917.7040 
-SHAKE stats (type/ave/delta) on step 2410000
-  2 1.08993 1.49739e-06
-  4 0.944937 0
-  5 0.999934 5.9177e-06
-  6 109.47 0.00045783
----------------- Step  2410000 ----- CPU =   8029.5753 (sec) ----------------
-TotEng   =     -3362.4090 KinEng   =       667.8057 Temp     =       308.3050 
-PotEng   =     -4030.2147 E_bond   =         1.1105 E_angle  =         5.5827 
-E_dihed  =         0.2283 E_impro  =         0.0000 E_vdwl   =       747.5708 
-E_coul   =     14729.0757 E_long   =    -19513.7828 Press    =      -270.8462 
-Volume   =     10827.0818 
-SHAKE stats (type/ave/delta) on step 2415000
-  2 1.0901 1.60651e-06
-  4 0.945091 0
-  5 1.0001 1.18409e-05
-  6 109.47 0.000792685
----------------- Step  2415000 ----- CPU =   8046.7380 (sec) ----------------
-TotEng   =     -3345.8306 KinEng   =       667.5893 Temp     =       308.2051 
-PotEng   =     -4013.4199 E_bond   =         1.1733 E_angle  =         4.3072 
-E_dihed  =         0.1475 E_impro  =         0.0000 E_vdwl   =       741.0729 
-E_coul   =     14752.0192 E_long   =    -19512.1400 Press    =      -567.9530 
-Volume   =     10976.2561 
-SHAKE stats (type/ave/delta) on step 2420000
-  2 1.09007 2.63366e-07
-  4 0.945064 0
-  5 1.00007 5.40119e-06
-  6 109.47 0.000357236
----------------- Step  2420000 ----- CPU =   8064.4434 (sec) ----------------
-TotEng   =     -3362.1797 KinEng   =       645.6956 Temp     =       298.0975 
-PotEng   =     -4007.8754 E_bond   =         0.0501 E_angle  =         3.5793 
-E_dihed  =         0.4507 E_impro  =         0.0000 E_vdwl   =       805.0945 
-E_coul   =     14694.7537 E_long   =    -19511.8037 Press    =       688.3778 
-Volume   =     10908.3348 
-SHAKE stats (type/ave/delta) on step 2425000
-  2 1.09012 9.79231e-08
-  4 0.945108 0
-  5 1.00012 3.3352e-06
-  6 109.47 0.000368694
----------------- Step  2425000 ----- CPU =   8081.4098 (sec) ----------------
-TotEng   =     -3366.4605 KinEng   =       635.8621 Temp     =       293.5577 
-PotEng   =     -4002.3227 E_bond   =         0.1061 E_angle  =         3.5977 
-E_dihed  =         1.1273 E_impro  =         0.0000 E_vdwl   =       786.6073 
-E_coul   =     14717.1627 E_long   =    -19510.9237 Press    =       284.1108 
-Volume   =     10882.1481 
-SHAKE stats (type/ave/delta) on step 2430000
-  2 1.09004 1.93926e-06
-  4 0.945036 0
-  5 1.00004 6.08662e-06
-  6 109.47 0.000510297
----------------- Step  2430000 ----- CPU =   8098.8708 (sec) ----------------
-TotEng   =     -3366.6830 KinEng   =       621.4523 Temp     =       286.9051 
-PotEng   =     -3988.1353 E_bond   =         2.0405 E_angle  =         2.6133 
-E_dihed  =         0.5686 E_impro  =         0.0000 E_vdwl   =       760.9360 
-E_coul   =     14757.5671 E_long   =    -19511.8608 Press    =      -351.7155 
-Volume   =     10953.7842 
-SHAKE stats (type/ave/delta) on step 2435000
-  2 1.08995 2.68157e-06
-  4 0.944958 0
-  5 0.999957 6.91952e-06
-  6 109.47 0.000832026
----------------- Step  2435000 ----- CPU =   8116.4313 (sec) ----------------
-TotEng   =     -3362.9025 KinEng   =       655.6318 Temp     =       302.6847 
-PotEng   =     -4018.5342 E_bond   =         0.3322 E_angle  =         4.5969 
-E_dihed  =         1.8394 E_impro  =         0.0000 E_vdwl   =       793.6436 
-E_coul   =     14694.0334 E_long   =    -19512.9797 Press    =       285.5034 
-Volume   =     10989.7902 
-SHAKE stats (type/ave/delta) on step 2440000
-  2 1.08999 1.2868e-06
-  4 0.944989 0
-  5 0.999989 8.02105e-06
-  6 109.47 0.000782924
----------------- Step  2440000 ----- CPU =   8133.8384 (sec) ----------------
-TotEng   =     -3319.8497 KinEng   =       678.0402 Temp     =       313.0299 
-PotEng   =     -3997.8899 E_bond   =         0.1328 E_angle  =         3.1599 
-E_dihed  =         0.5884 E_impro  =         0.0000 E_vdwl   =       791.6143 
-E_coul   =     14718.5283 E_long   =    -19511.9135 Press    =       -17.8912 
-Volume   =     11245.9545 
-SHAKE stats (type/ave/delta) on step 2445000
-  2 1.09001 1.14245e-07
-  4 0.945009 0
-  5 1.00001 3.90532e-06
-  6 109.47 0.00036211
----------------- Step  2445000 ----- CPU =   8151.6069 (sec) ----------------
-TotEng   =     -3390.1568 KinEng   =       661.4850 Temp     =       305.3869 
-PotEng   =     -4051.6418 E_bond   =         1.0695 E_angle  =         2.2572 
-E_dihed  =         0.9502 E_impro  =         0.0000 E_vdwl   =       779.1705 
-E_coul   =     14676.5827 E_long   =    -19511.6720 Press    =      -311.6090 
-Volume   =     10892.4263 
-SHAKE stats (type/ave/delta) on step 2450000
-  2 1.09005 1.09593e-06
-  4 0.945045 0
-  5 1.00005 5.78459e-06
-  6 109.47 0.00044433
----------------- Step  2450000 ----- CPU =   8169.1524 (sec) ----------------
-TotEng   =     -3396.7302 KinEng   =       597.1958 Temp     =       275.7066 
-PotEng   =     -3993.9260 E_bond   =         0.2908 E_angle  =         4.3531 
-E_dihed  =         0.9276 E_impro  =         0.0000 E_vdwl   =       738.7807 
-E_coul   =     14773.6416 E_long   =    -19511.9198 Press    =      -563.0310 
-Volume   =     11016.0470 
-SHAKE stats (type/ave/delta) on step 2455000
-  2 1.09004 4.00279e-06
-  4 0.945033 0
-  5 1.00003 9.21636e-06
-  6 109.47 0.00104712
----------------- Step  2455000 ----- CPU =   8185.8981 (sec) ----------------
-TotEng   =     -3376.4176 KinEng   =       638.2912 Temp     =       294.6791 
-PotEng   =     -4014.7088 E_bond   =         0.5810 E_angle  =         2.8848 
-E_dihed  =         1.4788 E_impro  =         0.0000 E_vdwl   =       800.1760 
-E_coul   =     14691.3438 E_long   =    -19511.1732 Press    =       316.9603 
-Volume   =     11124.1550 
-SHAKE stats (type/ave/delta) on step 2460000
-  2 1.09008 1.94579e-06
-  4 0.945069 0
-  5 1.00007 9.13087e-06
-  6 109.47 0.000666893
----------------- Step  2460000 ----- CPU =   8203.0807 (sec) ----------------
-TotEng   =     -3370.9639 KinEng   =       637.6678 Temp     =       294.3913 
-PotEng   =     -4008.6316 E_bond   =         0.2638 E_angle  =         3.3350 
-E_dihed  =         0.3125 E_impro  =         0.0000 E_vdwl   =       774.3136 
-E_coul   =     14725.1035 E_long   =    -19511.9600 Press    =       117.6711 
-Volume   =     11059.8670 
-SHAKE stats (type/ave/delta) on step 2465000
-  2 1.08991 1.95549e-06
-  4 0.944925 0
-  5 0.999922 1.02331e-05
-  6 109.47 0.00132836
----------------- Step  2465000 ----- CPU =   8220.3414 (sec) ----------------
-TotEng   =     -3366.8485 KinEng   =       647.0079 Temp     =       298.7033 
-PotEng   =     -4013.8564 E_bond   =         1.1491 E_angle  =         4.0375 
-E_dihed  =         1.3499 E_impro  =         0.0000 E_vdwl   =       801.2999 
-E_coul   =     14690.4133 E_long   =    -19512.1062 Press    =       614.5505 
-Volume   =     10728.2922 
-SHAKE stats (type/ave/delta) on step 2470000
-  2 1.08995 1.44445e-06
-  4 0.944952 0
-  5 0.99995 7.35068e-06
-  6 109.47 0.000682224
----------------- Step  2470000 ----- CPU =   8237.5431 (sec) ----------------
-TotEng   =     -3375.8772 KinEng   =       623.0154 Temp     =       287.6267 
-PotEng   =     -3998.8926 E_bond   =         0.2181 E_angle  =         2.7979 
-E_dihed  =         0.7096 E_impro  =         0.0000 E_vdwl   =       731.9710 
-E_coul   =     14777.9898 E_long   =    -19512.5788 Press    =      -566.8376 
-Volume   =     10738.6902 
-SHAKE stats (type/ave/delta) on step 2475000
-  2 1.08989 3.74968e-07
-  4 0.944909 0
-  5 0.999904 4.47089e-06
-  6 109.47 0.000383876
----------------- Step  2475000 ----- CPU =   8254.7608 (sec) ----------------
-TotEng   =     -3292.9305 KinEng   =       684.7539 Temp     =       316.1295 
-PotEng   =     -3977.6843 E_bond   =         0.0105 E_angle  =         6.7287 
-E_dihed  =         1.3178 E_impro  =         0.0000 E_vdwl   =       780.7382 
-E_coul   =     14747.1056 E_long   =    -19513.5851 Press    =       727.4152 
-Volume   =     10784.7593 
-SHAKE stats (type/ave/delta) on step 2480000
-  2 1.08998 3.73106e-07
-  4 0.944986 0
-  5 0.999986 4.70214e-06
-  6 109.47 0.000383575
----------------- Step  2480000 ----- CPU =   8271.4931 (sec) ----------------
-TotEng   =     -3350.4274 KinEng   =       652.5035 Temp     =       301.2405 
-PotEng   =     -4002.9309 E_bond   =         1.9015 E_angle  =         3.0163 
-E_dihed  =         0.2524 E_impro  =         0.0000 E_vdwl   =       767.5293 
-E_coul   =     14738.9808 E_long   =    -19514.6112 Press    =      -395.6791 
-Volume   =     11248.6992 
-SHAKE stats (type/ave/delta) on step 2485000
-  2 1.09004 3.71562e-06
-  4 0.945038 0
-  5 1.00004 1.23622e-05
-  6 109.47 0.00105067
----------------- Step  2485000 ----- CPU =   8288.8911 (sec) ----------------
-TotEng   =     -3380.5684 KinEng   =       649.2651 Temp     =       299.7454 
-PotEng   =     -4029.8335 E_bond   =         0.0238 E_angle  =         8.2512 
-E_dihed  =         0.3770 E_impro  =         0.0000 E_vdwl   =       782.0012 
-E_coul   =     14689.0086 E_long   =    -19509.4954 Press    =       408.8764 
-Volume   =     10606.7760 
-SHAKE stats (type/ave/delta) on step 2490000
-  2 1.09003 1.64952e-06
-  4 0.94503 0
-  5 1.00003 4.7441e-06
-  6 109.47 0.000412265
----------------- Step  2490000 ----- CPU =   8305.8742 (sec) ----------------
-TotEng   =     -3341.5162 KinEng   =       635.5155 Temp     =       293.3976 
-PotEng   =     -3977.0317 E_bond   =         1.2544 E_angle  =         2.9422 
-E_dihed  =         0.8958 E_impro  =         0.0000 E_vdwl   =       731.7283 
-E_coul   =     14798.2964 E_long   =    -19512.1489 Press    =      -576.9018 
-Volume   =     11011.1773 
-SHAKE stats (type/ave/delta) on step 2495000
-  2 1.09002 4.36315e-07
-  4 0.945014 0
-  5 1.00002 3.59312e-06
-  6 109.47 0.000376437
----------------- Step  2495000 ----- CPU =   8322.8568 (sec) ----------------
-TotEng   =     -3334.9487 KinEng   =       628.4278 Temp     =       290.1255 
-PotEng   =     -3963.3764 E_bond   =         0.2841 E_angle  =         7.7271 
-E_dihed  =         0.8288 E_impro  =         0.0000 E_vdwl   =       769.7780 
-E_coul   =     14768.5726 E_long   =    -19510.5671 Press    =      -260.7552 
-Volume   =     11198.0001 
-SHAKE stats (type/ave/delta) on step 2500000
-  2 1.09009 2.55328e-07
-  4 0.945075 0
-  5 1.00008 3.89337e-06
-  6 109.47 0.000390604
----------------- Step  2500000 ----- CPU =   8340.5058 (sec) ----------------
-TotEng   =     -3343.5390 KinEng   =       654.0969 Temp     =       301.9761 
-PotEng   =     -3997.6359 E_bond   =         0.6641 E_angle  =         2.7762 
-E_dihed  =         0.4874 E_impro  =         0.0000 E_vdwl   =       740.9643 
-E_coul   =     14767.2750 E_long   =    -19509.8030 Press    =      -367.9831 
-Volume   =     10840.7313 
-Loop time of 8340.51 on 6 procs for 2500000 steps with 1090 atoms
-
-Pair  time (%) = 4677.52 (56.0819)
-Bond  time (%) = 14.0326 (0.168246)
-Kspce time (%) = 1299.2 (15.577)
-Neigh time (%) = 691.098 (8.28605)
-Comm  time (%) = 611.306 (7.32937)
-Outpt time (%) = 0.108031 (0.00129526)
-Other time (%) = 1047.24 (12.5561)
-
-Nlocal:    181.667 ave 196 max 170 min
-Histogram: 1 1 1 0 0 1 1 0 0 1
-Nghost:    4924.67 ave 4990 max 4854 min
-Histogram: 1 1 0 0 0 1 1 1 0 1
-Neighs:    66098.7 ave 70380 max 62265 min
-Histogram: 1 0 1 1 1 0 0 0 1 1
-
-Total # of neighbors = 396592
-Ave neighs/atom = 363.846
-Ave special neighs/atom = 2.05872
-Neighbor list builds = 206217
-Dangerous builds = 32815
-
-write_restart restart.*.lmp
-PPPM initialization ...
-  G vector (1/distance) = 0.26783
-  grid = 12 12 12
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.0257669
-  estimated relative force accuracy = 7.75963e-05
-  using double precision FFTs
-  3d grid and FFT values/proc = 2717 288
-write_data data.*.lmp
-PPPM initialization ...
-  G vector (1/distance) = 0.26783
-  grid = 12 12 12
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.0257669
-  estimated relative force accuracy = 7.75963e-05
-  using double precision FFTs
-  3d grid and FFT values/proc = 2717 288
diff --git a/examples/USER/fep/CC-CO/fep01/log.reference b/examples/USER/fep/CC-CO/fep01/log.reference
deleted file mode 100644
index 674ac65d24..0000000000
--- a/examples/USER/fep/CC-CO/fep01/log.reference
+++ /dev/null
@@ -1,285 +0,0 @@
-LAMMPS (18 Apr 2014-ICMS)
-WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:100)
-  using 1 OpenMP thread(s) per MPI task
-# created by fftool
-
-units real
-boundary p p p
-
-atom_style full
-bond_style harmonic
-angle_style harmonic
-dihedral_style opls
-special_bonds lj/coul 0.0 0.0 0.5
-
-read_data data.0.lmp
-  orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438)
-  2 by 2 by 2 MPI processor grid
-  reading atoms ...
-  1090 atoms
-  scanning bonds ...
-  1 = max bonds/atom
-  scanning angles ...
-  10 = max angles/atom
-  scanning dihedrals ...
-  12 = max dihedrals/atom
-  reading bonds ...
-  729 bonds
-  reading angles ...
-  377 angles
-  reading dihedrals ...
-  16 dihedrals
-  5 = max # of 1-2 neighbors
-  4 = max # of 1-3 neighbors
-  8 = max # of 1-4 neighbors
-  9 = max # of special neighbors
-# read_restart restart.*.lmp
-# reset_timestep 0
-
-pair_style hybrid lj/cut/coul/long 10.0 10.0   lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
-pair_modify tail no
-kspace_style pppm 1.0e-4
-
-pair_coeff    1    1  none  # C-CO C-CO
-pair_coeff    1    2  none  # C-CO C-D
-pair_coeff    1    3  none  # C-CO H-D
-pair_coeff    1    4  none  # C-CO H-H1
-pair_coeff    1    5  none  # C-CO OHD-
-pair_coeff    1    6  none  # C-CO HOD-
-pair_coeff    1    7  lj/cut/coul/long    0.0000   1.0000  # C-CO Hw
-pair_coeff    1    8  lj/cut/coul/long    0.1013   3.3286  # C-CO Ow
-pair_coeff    2    2  none  # C-D C-D
-pair_coeff    2    3  none  # C-D H-D
-pair_coeff    2    4  none  # C-D H-H1
-pair_coeff    2    5  none  # C-D OHD-
-pair_coeff    2    6  none  # C-D HOD-
-pair_coeff    2    7  lj/cut/coul/long/soft    0.0000   1.0000  1.0  # C-D Hw
-pair_coeff    2    8  lj/cut/coul/long/soft    0.1013   3.3286  1.0  # C-D Ow
-pair_coeff    3    3  none  # H-D H-D
-pair_coeff    3    4  lj/cut/coul/long/soft    0.0300   2.5000  1.0  # H-D H-H1
-pair_coeff    3    5  none  # H-D OHD-
-pair_coeff    3    6  none  # H-D HOD-
-pair_coeff    3    7  lj/cut/coul/long/soft    0.0000   1.0000  1.0  # H-D Hw
-pair_coeff    3    8  lj/cut/coul/long/soft    0.0683   2.8131  1.0  # H-D Ow
-pair_coeff    4    4  none  # H-H1 H-H1
-pair_coeff    4    5  none  # H-H1 OHD-
-pair_coeff    4    6  lj/cut/coul/long/soft    0.0000   1.0000  0.0 # H-H1 HOD-
-pair_coeff    4    7  lj/cut/coul/long    0.0000   1.0000  # H-H1 Hw
-pair_coeff    4    8  lj/cut/coul/long    0.0683   2.8131  # H-H1 Ow
-pair_coeff    5    5  none  # OHD- OHD-
-pair_coeff    5    6  none  # OHD- HOD-
-pair_coeff    5    7  lj/cut/coul/long/soft    0.0000   1.0000  0.0  # OHD- Hw
-pair_coeff    5    8  lj/cut/coul/long/soft    0.1625   3.1427  0.0  # OHD- Ow
-pair_coeff    6    6  none  # HOD- HOD-
-pair_coeff    6    7  lj/cut/coul/long/soft    0.0000   1.0000  0.0  # HOD- Hw
-pair_coeff    6    8  lj/cut/coul/long/soft    0.0000   1.7792  0.0  # HOD- Ow
-pair_coeff    7    7  lj/cut/coul/long    0.0000   1.0000  # Hw Hw
-pair_coeff    7    8  lj/cut/coul/long    0.0000   1.0000  # Hw Ow
-pair_coeff    8    8  lj/cut/coul/long    0.1554   3.1655  # Ow Ow
-
-variable nsteps equal 2500000
-variable nprint equal ${nsteps}/500
-variable nprint equal 2500000/500
-variable ndump equal ${nsteps}/100
-variable ndump equal 2500000/100
-# variable nrestart equal ${nsteps}/10
-
-variable temp equal 300.0
-variable press equal 1.0
-
-neighbor 2.0 bin
-
-timestep 2.0
-
-# velocity all create ${temp} 12345
-
-thermo_style multi
-thermo ${nprint}
-thermo 5000
-
-fix fSHAKE all shake 0.0001 20 ${nprint} b 2 4 5 a 6
-fix fSHAKE all shake 0.0001 20 5000 b 2 4 5 a 6
-  1 = # of size 2 clusters
-  0 = # of size 3 clusters
-  2 = # of size 4 clusters
-  360 = # of frozen angles
-
-fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500
-fix fNPT all npt temp 300 ${temp} 100 iso ${press} ${press} 500
-fix fNPT all npt temp 300 300 100 iso ${press} ${press} 500
-fix fNPT all npt temp 300 300 100 iso 1 ${press} 500
-fix fNPT all npt temp 300 300 100 iso 1 1 500
-
-run 250000
-PPPM initialization ...
-  G vector (1/distance) = 0.270213
-  grid = 15 15 15
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.0169033
-  estimated relative force accuracy = 5.09037e-05
-  using double precision FFTs
-  3d grid and FFT values/proc = 2744 512
-SHAKE stats (type/ave/delta) on step 0
-  2 1.09 4.99625e-06
-  4 0.945001 0
-  5 1 1.58341e-05
-  6 109.47 0.0012593
-Memory usage per processor = 8.38576 Mbytes
----------------- Step        0 ----- CPU =      0.0000 (sec) ----------------
-TotEng   =      -236.7999 KinEng   =         0.0000 Temp     =         0.0000 
-PotEng   =      -236.7999 E_bond   =         0.0000 E_angle  =         0.3094 
-E_dihed  =         0.0001 E_impro  =         0.0000 E_vdwl   =      -192.9285 
-E_coul   =     19402.7702 E_long   =    -19446.9511 Press    =       406.6448 
-Volume   =     19438.0383 
-SHAKE stats (type/ave/delta) on step 5000
-  2 1.09006 8.6791e-07
-  4 0.945054 0
-  5 1.00006 3.8639e-06
-  6 109.47 0.000376049
----------------- Step     5000 ----- CPU =     16.4963 (sec) ----------------
-TotEng   =     -3314.5713 KinEng   =       650.7183 Temp     =       300.4163 
-PotEng   =     -3965.2896 E_bond   =         0.0875 E_angle  =         1.4729 
-E_dihed  =         0.4749 E_impro  =         0.0000 E_vdwl   =       774.1508 
-E_coul   =     14908.3382 E_long   =    -19649.8139 Press    =       358.7253 
-Volume   =     10987.1076 
-SHAKE stats (type/ave/delta) on step 10000
-  2 1.08998 2.43077e-07
-  4 0.944985 0
-  5 0.999985 4.10972e-06
-  6 109.47 0.000514527
----------------- Step    10000 ----- CPU =     34.0488 (sec) ----------------
-TotEng   =     -3279.4541 KinEng   =       689.4215 Temp     =       318.2843 
-PotEng   =     -3968.8755 E_bond   =         0.2040 E_angle  =         1.8441 
-E_dihed  =         0.1574 E_impro  =         0.0000 E_vdwl   =       703.3180 
-E_coul   =     14976.4466 E_long   =    -19650.8457 Press    =      -983.5171 
-Volume   =     10927.3524 
-SHAKE stats (type/ave/delta) on step 15000
-  2 1.09002 1.0199e-06
-  4 0.945017 0
-  5 1.00002 5.08944e-06
-  6 109.47 0.00042735
----------------- Step    15000 ----- CPU =     53.1541 (sec) ----------------
-TotEng   =     -3368.2566 KinEng   =       686.6827 Temp     =       317.0199 
-PotEng   =     -4054.9393 E_bond   =         0.4514 E_angle  =         1.5194 
-E_dihed  =         2.4125 E_impro  =         0.0000 E_vdwl   =       709.7507 
-E_coul   =     14880.7025 E_long   =    -19649.7759 Press    =     -1277.1945 
-Volume   =     10817.2760 
-SHAKE stats (type/ave/delta) on step 20000
-  2 1.09005 3.84509e-06
-  4 0.945044 0
-  5 1.00005 1.15463e-05
-  6 109.47 0.000893174
----------------- Step    20000 ----- CPU =     67.0658 (sec) ----------------
-TotEng   =     -3401.0672 KinEng   =       639.1818 Temp     =       295.0902 
-PotEng   =     -4040.2490 E_bond   =         0.8254 E_angle  =         4.2422 
-E_dihed  =         0.6223 E_impro  =         0.0000 E_vdwl   =       777.7799 
-E_coul   =     14826.3237 E_long   =    -19650.0425 Press    =      -268.5153 
-Volume   =     10911.3140 
-SHAKE stats (type/ave/delta) on step 25000
-  2 1.09 3.16085e-06
-  4 0.945002 0
-  5 1 6.82105e-06
-  6 109.47 0.000683982
----------------- Step    25000 ----- CPU =     83.1242 (sec) ----------------
-TotEng   =     -3331.9648 KinEng   =       658.5638 Temp     =       304.0383 
-PotEng   =     -3990.5287 E_bond   =         0.0504 E_angle  =         4.8757 
-E_dihed  =         0.9548 E_impro  =         0.0000 E_vdwl   =       742.1312 
-E_coul   =     14907.2989 E_long   =    -19645.8396 Press    =      -803.8894 
-Volume   =     11243.5807 
-SHAKE stats (type/ave/delta) on step 30000
-  2 1.08995 5.90921e-08
-  4 0.944954 0
-  5 0.999952 5.01043e-06
-  6 109.47 0.000369665
----------------- Step    30000 ----- CPU =     96.1911 (sec) ----------------
-TotEng   =     -3321.5197 KinEng   =       681.8132 Temp     =       314.7718 
-PotEng   =     -4003.3328 E_bond   =         0.5162 E_angle  =         6.2281 
-E_dihed  =         1.2145 E_impro  =         0.0000 E_vdwl   =       767.4719 
-E_coul   =     14871.6899 E_long   =    -19650.4535 Press    =        63.7724 
-Volume   =     10913.5775 
-SHAKE stats (type/ave/delta) on step 35000
-  2 1.08996 3.93868e-07
-  4 0.944963 0
-  5 0.999961 4.01003e-06
-  6 109.47 0.000492251
----------------- Step    35000 ----- CPU =    111.1547 (sec) ----------------
-TotEng   =     -3376.3100 KinEng   =       652.5134 Temp     =       301.2450 
-PotEng   =     -4028.8234 E_bond   =         0.6940 E_angle  =         3.8874 
-E_dihed  =         0.6796 E_impro  =         0.0000 E_vdwl   =       811.7936 
-E_coul   =     14803.9468 E_long   =    -19649.8247 Press    =       957.3673 
-Volume   =     10810.8812 
-SHAKE stats (type/ave/delta) on step 40000
-  2 1.08993 1.84911e-06
-  4 0.944937 0
-  5 0.999934 4.48159e-06
-  6 109.47 0.000423379
----------------- Step    40000 ----- CPU =    127.8336 (sec) ----------------
-TotEng   =     -3342.5048 KinEng   =       641.0827 Temp     =       295.9678 
-PotEng   =     -3983.5875 E_bond   =         1.4592 E_angle  =         3.3579 
-E_dihed  =         0.1250 E_impro  =         0.0000 E_vdwl   =       714.5090 
-E_coul   =     14945.5914 E_long   =    -19648.6299 Press    =     -1146.3509 
-Volume   =     10993.6945 
-SHAKE stats (type/ave/delta) on step 45000
-  2 1.09004 2.52413e-06
-  4 0.945038 0
-  5 1.00004 7.30752e-06
-  6 109.47 0.000660905
----------------- Step    45000 ----- CPU =    141.7030 (sec) ----------------
-TotEng   =     -3368.5223 KinEng   =       640.7082 Temp     =       295.7949 
-PotEng   =     -4009.2305 E_bond   =         0.0226 E_angle  =         2.7492 
-E_dihed  =         0.8929 E_impro  =         0.0000 E_vdwl   =       820.3025 
-E_coul   =     14817.6347 E_long   =    -19650.8325 Press    =       388.8981 
-Volume   =     11292.9397 
-SHAKE stats (type/ave/delta) on step 50000
-  2 1.09006 2.89749e-06
-  4 0.945051 0
-  5 1.00006 6.08927e-06
-  6 109.47 0.000779845
----------------- Step    50000 ----- CPU =    156.2936 (sec) ----------------
-TotEng   =     -3253.6028 KinEng   =       683.0893 Temp     =       315.3610 
-PotEng   =     -3936.6921 E_bond   =         0.4303 E_angle  =         5.1773 
-E_dihed  =         1.1538 E_impro  =         0.0000 E_vdwl   =       722.3282 
-E_coul   =     14982.9162 E_long   =    -19648.6979 Press    =      -338.7238 
-Volume   =     11230.1507 
-SHAKE stats (type/ave/delta) on step 55000
-  2 1.09007 9.95472e-07
-  4 0.945062 0
-  5 1.00007 3.93786e-06
-  6 109.47 0.000436645
----------------- Step    55000 ----- CPU =    176.2674 (sec) ----------------
-TotEng   =     -3332.0820 KinEng   =       662.9270 Temp     =       306.0527 
-PotEng   =     -3995.0090 E_bond   =         0.8395 E_angle  =         1.9527 
-E_dihed  =         1.0770 E_impro  =         0.0000 E_vdwl   =       750.6359 
-E_coul   =     14899.3802 E_long   =    -19648.8943 Press    =      -498.7755 
-Volume   =     11082.6763 
-SHAKE stats (type/ave/delta) on step 60000
-  2 1.09006 7.79087e-08
-  4 0.945052 1.22125e-15
-  5 1.00006 3.87615e-06
-  6 109.47 0.000355506
----------------- Step    60000 ----- CPU =    193.3379 (sec) ----------------
-TotEng   =     -3296.5834 KinEng   =       679.6746 Temp     =       313.7845 
-PotEng   =     -3976.2580 E_bond   =         2.4610 E_angle  =         2.9231 
-E_dihed  =         0.8719 E_impro  =         0.0000 E_vdwl   =       803.1348 
-E_coul   =     14863.3163 E_long   =    -19648.9651 Press    =      1009.2429 
-Volume   =     11125.1736 
-SHAKE stats (type/ave/delta) on step 65000
-  2 1.09003 1.05995e-06
-  4 0.945023 1.22125e-15
-  5 1.00003 4.3471e-06
-  6 109.47 0.000511365
----------------- Step    65000 ----- CPU =    210.3194 (sec) ----------------
-TotEng   =     -3322.0496 KinEng   =       666.5091 Temp     =       307.7064 
-PotEng   =     -3988.5587 E_bond   =         0.8728 E_angle  =         5.7476 
-E_dihed  =         0.9783 E_impro  =         0.0000 E_vdwl   =       743.8165 
-E_coul   =     14910.0426 E_long   =    -19650.0166 Press    =      -421.7167 
-Volume   =     10902.5998 
-SHAKE stats (type/ave/delta) on step 70000
-  2 1.0901 1.09831e-06
-  4 0.94509 0
-  5 1.0001 3.59309e-06
-  6 109.47 0.000361318
----------------- Step    70000 ----- CPU =    228.7878 (sec) ----------------
-TotEng   =     -3395.7912 KinEng   =       667.4514 Temp     =       308.1414 
-PotEng   =     -4063.2426 E_bond   =         0.6965 E_angle  =         5.1350 
-E_dihed  
\ No newline at end of file
diff --git a/examples/USER/fep/CC-CO/fep01/log.reference-omp b/examples/USER/fep/CC-CO/fep01/log.reference-omp
deleted file mode 100644
index 4e2746cda8..0000000000
--- a/examples/USER/fep/CC-CO/fep01/log.reference-omp
+++ /dev/null
@@ -1,287 +0,0 @@
-LAMMPS (18 Apr 2014-ICMS)
-WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:100)
-  using 1 OpenMP thread(s) per MPI task
-package omp *
-using multi-threaded neighbor list subroutines
-prefer double precision OpenMP force kernels
-# created by fftool
-
-units real
-boundary p p p
-
-atom_style full
-bond_style harmonic
-angle_style harmonic
-dihedral_style opls
-special_bonds lj/coul 0.0 0.0 0.5
-
-read_data data.0.lmp
-  orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438)
-  2 by 2 by 2 MPI processor grid
-  reading atoms ...
-  1090 atoms
-  scanning bonds ...
-  1 = max bonds/atom
-  scanning angles ...
-  10 = max angles/atom
-  scanning dihedrals ...
-  12 = max dihedrals/atom
-  reading bonds ...
-  729 bonds
-  reading angles ...
-  377 angles
-  reading dihedrals ...
-  16 dihedrals
-  5 = max # of 1-2 neighbors
-  4 = max # of 1-3 neighbors
-  8 = max # of 1-4 neighbors
-  9 = max # of special neighbors
-# read_restart restart.*.lmp
-# reset_timestep 0
-
-pair_style hybrid lj/cut/coul/long 10.0 10.0   lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
-pair_modify tail no
-kspace_style pppm 1.0e-4
-
-pair_coeff    1    1  none  # C-CO C-CO
-pair_coeff    1    2  none  # C-CO C-D
-pair_coeff    1    3  none  # C-CO H-D
-pair_coeff    1    4  none  # C-CO H-H1
-pair_coeff    1    5  none  # C-CO OHD-
-pair_coeff    1    6  none  # C-CO HOD-
-pair_coeff    1    7  lj/cut/coul/long    0.0000   1.0000  # C-CO Hw
-pair_coeff    1    8  lj/cut/coul/long    0.1013   3.3286  # C-CO Ow
-pair_coeff    2    2  none  # C-D C-D
-pair_coeff    2    3  none  # C-D H-D
-pair_coeff    2    4  none  # C-D H-H1
-pair_coeff    2    5  none  # C-D OHD-
-pair_coeff    2    6  none  # C-D HOD-
-pair_coeff    2    7  lj/cut/coul/long/soft    0.0000   1.0000  1.0  # C-D Hw
-pair_coeff    2    8  lj/cut/coul/long/soft    0.1013   3.3286  1.0  # C-D Ow
-pair_coeff    3    3  none  # H-D H-D
-pair_coeff    3    4  lj/cut/coul/long/soft    0.0300   2.5000  1.0  # H-D H-H1
-pair_coeff    3    5  none  # H-D OHD-
-pair_coeff    3    6  none  # H-D HOD-
-pair_coeff    3    7  lj/cut/coul/long/soft    0.0000   1.0000  1.0  # H-D Hw
-pair_coeff    3    8  lj/cut/coul/long/soft    0.0683   2.8131  1.0  # H-D Ow
-pair_coeff    4    4  none  # H-H1 H-H1
-pair_coeff    4    5  none  # H-H1 OHD-
-pair_coeff    4    6  lj/cut/coul/long/soft    0.0000   1.0000  0.0 # H-H1 HOD-
-pair_coeff    4    7  lj/cut/coul/long    0.0000   1.0000  # H-H1 Hw
-pair_coeff    4    8  lj/cut/coul/long    0.0683   2.8131  # H-H1 Ow
-pair_coeff    5    5  none  # OHD- OHD-
-pair_coeff    5    6  none  # OHD- HOD-
-pair_coeff    5    7  lj/cut/coul/long/soft    0.0000   1.0000  0.0  # OHD- Hw
-pair_coeff    5    8  lj/cut/coul/long/soft    0.1625   3.1427  0.0  # OHD- Ow
-pair_coeff    6    6  none  # HOD- HOD-
-pair_coeff    6    7  lj/cut/coul/long/soft    0.0000   1.0000  0.0  # HOD- Hw
-pair_coeff    6    8  lj/cut/coul/long/soft    0.0000   1.7792  0.0  # HOD- Ow
-pair_coeff    7    7  lj/cut/coul/long    0.0000   1.0000  # Hw Hw
-pair_coeff    7    8  lj/cut/coul/long    0.0000   1.0000  # Hw Ow
-pair_coeff    8    8  lj/cut/coul/long    0.1554   3.1655  # Ow Ow
-
-variable nsteps equal 2500000
-variable nprint equal ${nsteps}/500
-variable nprint equal 2500000/500
-variable ndump equal ${nsteps}/100
-variable ndump equal 2500000/100
-# variable nrestart equal ${nsteps}/10
-
-variable temp equal 300.0
-variable press equal 1.0
-
-neighbor 2.0 bin
-
-timestep 2.0
-
-# velocity all create ${temp} 12345
-
-thermo_style multi
-thermo ${nprint}
-thermo 5000
-
-fix fSHAKE all shake 0.0001 20 ${nprint} b 2 4 5 a 6
-fix fSHAKE all shake 0.0001 20 5000 b 2 4 5 a 6
-  1 = # of size 2 clusters
-  0 = # of size 3 clusters
-  2 = # of size 4 clusters
-  360 = # of frozen angles
-
-fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500
-fix fNPT all npt temp 300 ${temp} 100 iso ${press} ${press} 500
-fix fNPT all npt temp 300 300 100 iso ${press} ${press} 500
-fix fNPT all npt temp 300 300 100 iso 1 ${press} 500
-fix fNPT all npt temp 300 300 100 iso 1 1 500
-
-run 250000
-PPPM initialization ...
-  G vector (1/distance) = 0.270213
-  grid = 15 15 15
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.0169033
-  estimated relative force accuracy = 5.09037e-05
-  using double precision FFTs
-  3d grid and FFT values/proc = 2744 512
-Hybrid pair style last /omp style lj/cut/coul/long/soft
-Last active /omp style is kspace_style pppm/omp
-SHAKE stats (type/ave/delta) on step 0
-  2 1.09 4.99625e-06
-  4 0.945001 0
-  5 1 1.58341e-05
-  6 109.47 0.0012593
-Memory usage per processor = 8.38667 Mbytes
----------------- Step        0 ----- CPU =      0.0000 (sec) ----------------
-TotEng   =      -236.7999 KinEng   =         0.0000 Temp     =         0.0000 
-PotEng   =      -236.7999 E_bond   =         0.0000 E_angle  =         0.3094 
-E_dihed  =         0.0001 E_impro  =         0.0000 E_vdwl   =      -192.9285 
-E_coul   =     19402.7702 E_long   =    -19446.9511 Press    =       406.6448 
-Volume   =     19438.0383 
-SHAKE stats (type/ave/delta) on step 5000
-  2 1.09009 2.87398e-07
-  4 0.945079 0
-  5 1.00008 3.9811e-06
-  6 109.47 0.000369321
----------------- Step     5000 ----- CPU =     11.8253 (sec) ----------------
-TotEng   =     -3307.2904 KinEng   =       658.6061 Temp     =       304.0578 
-PotEng   =     -3965.8965 E_bond   =         0.0083 E_angle  =         0.6669 
-E_dihed  =         0.2569 E_impro  =         0.0000 E_vdwl   =       734.5556 
-E_coul   =     14945.5504 E_long   =    -19646.9346 Press    =      -401.3652 
-Volume   =     10990.0279 
-SHAKE stats (type/ave/delta) on step 10000
-  2 1.08991 8.10164e-07
-  4 0.944925 0
-  5 0.999922 7.76553e-06
-  6 109.47 0.000694232
----------------- Step    10000 ----- CPU =     23.7032 (sec) ----------------
-TotEng   =     -3381.5340 KinEng   =       646.2577 Temp     =       298.3570 
-PotEng   =     -4027.7917 E_bond   =         0.2113 E_angle  =         1.2103 
-E_dihed  =         0.8831 E_impro  =         0.0000 E_vdwl   =       807.4931 
-E_coul   =     14812.7871 E_long   =    -19650.3766 Press    =      1168.7845 
-Volume   =     10591.5096 
-SHAKE stats (type/ave/delta) on step 15000
-  2 1.08988 6.96695e-07
-  4 0.944894 0
-  5 0.999889 7.87681e-06
-  6 109.47 0.000849755
----------------- Step    15000 ----- CPU =     37.0159 (sec) ----------------
-TotEng   =     -3391.4919 KinEng   =       640.6926 Temp     =       295.7878 
-PotEng   =     -4032.1845 E_bond   =         0.3271 E_angle  =         2.4027 
-E_dihed  =         0.2102 E_impro  =         0.0000 E_vdwl   =       833.3641 
-E_coul   =     14781.8806 E_long   =    -19650.3692 Press    =      1246.1602 
-Volume   =     10806.8631 
-SHAKE stats (type/ave/delta) on step 20000
-  2 1.09009 5.35061e-07
-  4 0.945076 0
-  5 1.00008 5.8947e-06
-  6 109.47 0.000481652
----------------- Step    20000 ----- CPU =     49.5427 (sec) ----------------
-TotEng   =     -3340.9663 KinEng   =       649.0129 Temp     =       299.6290 
-PotEng   =     -3989.9791 E_bond   =         0.2338 E_angle  =         1.4422 
-E_dihed  =         0.7066 E_impro  =         0.0000 E_vdwl   =       823.4408 
-E_coul   =     14835.4457 E_long   =    -19651.2482 Press    =      1369.0812 
-Volume   =     10984.3808 
-SHAKE stats (type/ave/delta) on step 25000
-  2 1.09003 1.29003e-06
-  4 0.945026 0
-  5 1.00003 5.08541e-06
-  6 109.47 0.000543653
----------------- Step    25000 ----- CPU =     61.5352 (sec) ----------------
-TotEng   =     -3350.1301 KinEng   =       628.6694 Temp     =       290.2370 
-PotEng   =     -3978.7994 E_bond   =         0.5250 E_angle  =         3.3362 
-E_dihed  =         1.1997 E_impro  =         0.0000 E_vdwl   =       753.6460 
-E_coul   =     14908.8825 E_long   =    -19646.3890 Press    =      -107.3383 
-Volume   =     10858.4423 
-SHAKE stats (type/ave/delta) on step 30000
-  2 1.09012 2.15723e-06
-  4 0.945104 0
-  5 1.00011 7.30223e-06
-  6 109.47 0.000722195
----------------- Step    30000 ----- CPU =     75.1590 (sec) ----------------
-TotEng   =     -3291.1533 KinEng   =       662.9659 Temp     =       306.0706 
-PotEng   =     -3954.1192 E_bond   =         0.0386 E_angle  =         3.4541 
-E_dihed  =         0.3158 E_impro  =         0.0000 E_vdwl   =       745.0479 
-E_coul   =     14947.2099 E_long   =    -19650.1856 Press    =      -296.2930 
-Volume   =     11301.5139 
-SHAKE stats (type/ave/delta) on step 35000
-  2 1.08998 1.28162e-06
-  4 0.944981 0
-  5 0.999982 8.25561e-06
-  6 109.47 0.000790911
----------------- Step    35000 ----- CPU =     86.8870 (sec) ----------------
-TotEng   =     -3370.6689 KinEng   =       637.0075 Temp     =       294.0864 
-PotEng   =     -4007.6763 E_bond   =         0.2585 E_angle  =         2.7426 
-E_dihed  =         0.2288 E_impro  =         0.0000 E_vdwl   =       766.3429 
-E_coul   =     14871.1344 E_long   =    -19648.3835 Press    =      -434.1739 
-Volume   =     11077.2342 
-SHAKE stats (type/ave/delta) on step 40000
-  2 1.09005 3.30799e-07
-  4 0.945044 0
-  5 1.00005 4.39187e-06
-  6 109.47 0.000367325
----------------- Step    40000 ----- CPU =    102.1257 (sec) ----------------
-TotEng   =     -3318.0442 KinEng   =       694.3948 Temp     =       320.5803 
-PotEng   =     -4012.4390 E_bond   =         0.3986 E_angle  =         4.3594 
-E_dihed  =         1.0551 E_impro  =         0.0000 E_vdwl   =       716.6662 
-E_coul   =     14914.0530 E_long   =    -19648.9712 Press    =     -1177.4188 
-Volume   =     11087.6184 
-SHAKE stats (type/ave/delta) on step 45000
-  2 1.08997 7.63663e-06
-  4 0.944973 0
-  5 0.999973 2.30441e-05
-  6 109.47 0.00155851
----------------- Step    45000 ----- CPU =    119.3648 (sec) ----------------
-TotEng   =     -3371.5332 KinEng   =       660.1645 Temp     =       304.7773 
-PotEng   =     -4031.6977 E_bond   =         1.3352 E_angle  =         2.6760 
-E_dihed  =         1.0255 E_impro  =         0.0000 E_vdwl   =       734.4320 
-E_coul   =     14878.0777 E_long   =    -19649.2440 Press    =      -978.3955 
-Volume   =     11108.5059 
-SHAKE stats (type/ave/delta) on step 50000
-  2 1.09015 1.28872e-06
-  4 0.945128 0
-  5 1.00014 5.27234e-06
-  6 109.47 0.000408939
----------------- Step    50000 ----- CPU =    132.4029 (sec) ----------------
-TotEng   =     -3345.1117 KinEng   =       660.2366 Temp     =       304.8106 
-PotEng   =     -4005.3482 E_bond   =         0.9878 E_angle  =         3.3427 
-E_dihed  =         0.4740 E_impro  =         0.0000 E_vdwl   =       763.3350 
-E_coul   =     14874.5886 E_long   =    -19648.0763 Press    =       257.8221 
-Volume   =     10750.8743 
-SHAKE stats (type/ave/delta) on step 55000
-  2 1.09006 1.79853e-06
-  4 0.945055 0
-  5 1.00006 8.96473e-06
-  6 109.47 0.000604022
----------------- Step    55000 ----- CPU =    144.3965 (sec) ----------------
-TotEng   =     -3329.0112 KinEng   =       639.1918 Temp     =       295.0949 
-PotEng   =     -3968.2030 E_bond   =         0.3779 E_angle  =         4.2627 
-E_dihed  =         0.1647 E_impro  =         0.0000 E_vdwl   =       775.0143 
-E_coul   =     14900.7482 E_long   =    -19648.7708 Press    =       384.3466 
-Volume   =     10943.9465 
-SHAKE stats (type/ave/delta) on step 60000
-  2 1.09006 5.76725e-07
-  4 0.94505 0
-  5 1.00005 4.15938e-06
-  6 109.47 0.000456895
----------------- Step    60000 ----- CPU =    158.9285 (sec) ----------------
-TotEng   =     -3337.6373 KinEng   =       686.3391 Temp     =       316.8613 
-PotEng   =     -4023.9764 E_bond   =         0.1951 E_angle  =         3.2295 
-E_dihed  =         0.2227 E_impro  =         0.0000 E_vdwl   =       803.8460 
-E_coul   =     14822.5916 E_long   =    -19654.0613 Press    =       343.2839 
-Volume   =     11053.5476 
-SHAKE stats (type/ave/delta) on step 65000
-  2 1.08992 1.92627e-06
-  4 0.944928 0
-  5 0.999925 9.65284e-06
-  6 109.47 0.000982037
----------------- Step    65000 ----- CPU =    171.6679 (sec) ----------------
-TotEng   =     -3286.1431 KinEng   =       655.6296 Temp     =       302.6837 
-PotEng   =     -3941.7726 E_bond   =         0.8912 E_angle  =         5.2439 
-E_dihed  =         1.0392 E_impro  =         0.0000 E_vdwl   =       723.8338 
-E_coul   =     14977.3056 E_long   =    -19650.0863 Press    =      -610.8426 
-Volume   =     11125.9793 
-SHAKE stats (type/ave/delta) on step 70000
-  2 1.08995 3.49023e-07
-  4 0.944954 0
-  5 0.999952 3.62092e-06
-  6 109.47 0.000402967
----------------- Step    70000 ----- CPU
\ No newline at end of file
diff --git a/examples/USER/fep/CC-CO/fep10/fep10.fep b/examples/USER/fep/CC-CO/fep10/fep10.fep
new file mode 100644
index 0000000000..f7979beb5e
--- /dev/null
+++ b/examples/USER/fep/CC-CO/fep10/fep10.fep
@@ -0,0 +1,22 @@
+# Time-averaged data for fix FEP
+# TimeStep c_FEP[1] c_FEP[2] c_FEP[3]
+100000 1.55561 1173.35 10967.2
+200000 1.26758 1706.42 10917.2
+300000 0.91231 3045.94 10923.2
+400000 0.639111 4499.99 10961.2
+500000 0.40046 6497.21 10962.2
+600000 0.279001 7565.63 10963.9
+700000 0.233332 8053.37 10927.2
+800000 0.150123 9047.58 10949.7
+900000 0.159809 8841.01 10966.4
+1000000 0.146608 9019.04 10941.9
+1100000 0.121731 9308.38 10929.3
+1200000 0.10571 9530.24 10970.7
+1300000 0.0851774 9781.09 10983.2
+1400000 0.0889958 9711.62 10952.8
+1500000 0.0758179 9904.38 10962.1
+1600000 0.0687379 10005.4 10953.8
+1700000 0.0500615 10342.1 10928
+1800000 0.0165215 11146.2 10997
+1900000 -0.0358799 12457.9 11003.3
+2000000 -0.136771 16018.6 10954
diff --git a/examples/USER/fep/CC-CO/fep10/fep10.lmp b/examples/USER/fep/CC-CO/fep10/fep10.lmp
deleted file mode 100644
index 553d308fe8..0000000000
--- a/examples/USER/fep/CC-CO/fep10/fep10.lmp
+++ /dev/null
@@ -1,22 +0,0 @@
-# Time-averaged data for fix fFEP
-# TimeStep c_cFEP[1] c_cFEP[2]
-125000 1.6302 0.0823708
-250000 1.42237 0.11283
-375000 1.1798 0.168088
-500000 0.869449 0.279336
-625000 0.610803 0.412455
-750000 0.489597 0.486584
-875000 0.34439 0.601048
-1000000 0.303411 0.640696
-1125000 0.244627 0.70206
-1250000 0.204737 0.746389
-1375000 0.144716 0.816302
-1500000 0.0941156 0.880968
-1625000 0.0575351 0.933564
-1750000 0.0171831 0.992497
-1875000 -0.018964 1.05078
-2000000 -0.0457397 1.09726
-2125000 -0.0904898 1.17888
-2250000 -0.128205 1.25226
-2375000 -0.155891 1.31122
-2500000 -0.194237 1.3965
diff --git a/examples/USER/fep/CC-CO/fep10/in.fep10.lmp b/examples/USER/fep/CC-CO/fep10/in.fep10.lmp
index a7421d32ff..e1f7f7018d 100644
--- a/examples/USER/fep/CC-CO/fep10/in.fep10.lmp
+++ b/examples/USER/fep/CC-CO/fep10/in.fep10.lmp
@@ -16,70 +16,67 @@ read_data data.1.lmp
 pair_style hybrid lj/cut/coul/long 10.0 10.0 &
   lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
 pair_modify tail no
-kspace_style pppm 1.0e-4
+kspace_style pppm 1.0e-5
 
-pair_coeff    1    1  none  # CO-C CO-C
-pair_coeff    1    2  none  # CO-C CD-
-pair_coeff    1    3  none  # CO-C HD-
-pair_coeff    1    4  none  # CO-C H1-H
-pair_coeff    1    5  none  # CO-C OH-D
-pair_coeff    1    6  none  # CO-C HO-D
-pair_coeff    1    7  lj/cut/coul/long    0.0000   1.0000  # CO-C Hw
-pair_coeff    1    8  lj/cut/coul/long    0.1013   3.3286  # CO-C Ow
-pair_coeff    2    2  none  # CD- CD-
-pair_coeff    2    3  none  # CD- HD-
-pair_coeff    2    4  none  # CD- H1-H
-pair_coeff    2    5  none  # CD- OH-D
-pair_coeff    2    6  none  # CD- HO-D
-pair_coeff    2    7  lj/cut/coul/long/soft    0.0000   1.0000  0.0  # CD- Hw
-pair_coeff    2    8  lj/cut/coul/long/soft    0.1013   3.3286  0.0  # CD- Ow
-pair_coeff    3    3  none  # HD- HD-
-pair_coeff    3    4  lj/cut/coul/long/soft    0.0300   2.5000  0.0  # HD- H1-H
-pair_coeff    3    5  none  # HD- OH-D
-pair_coeff    3    6  none  # HD- HO-D
-pair_coeff    3    7  lj/cut/coul/long/soft    0.0000   1.0000  0.0  # HD- Hw
-pair_coeff    3    8  lj/cut/coul/long/soft    0.0683   2.8131  0.0  # HD- Ow
-pair_coeff    4    4  none  # H1-H H1-H
-pair_coeff    4    5  none  # H1-H OH-D
-pair_coeff    4    6  lj/cut/coul/long/soft    0.0000   1.0000  1.0 # H1-H HO-D
-pair_coeff    4    7  lj/cut/coul/long    0.0000   1.0000  # H1-H Hw
-pair_coeff    4    8  lj/cut/coul/long    0.0683   2.8131  # H1-H Ow
-pair_coeff    5    5  none  # OH-D OH-D
-pair_coeff    5    6  none  # OH-D HO-D
-pair_coeff    5    7  lj/cut/coul/long/soft    0.0000   1.0000  1.0  # OH-D Hw
-pair_coeff    5    8  lj/cut/coul/long/soft    0.1625   3.1427  1.0  # OH-D Ow
-pair_coeff    6    6  none  # HO-D HO-D
-pair_coeff    6    7  lj/cut/coul/long/soft    0.0000   1.0000  1.0  # HO-D Hw
-pair_coeff    6    8  lj/cut/coul/long/soft    0.0000   1.7792  1.0  # HO-D Ow
-pair_coeff    7    7  lj/cut/coul/long    0.0000   1.0000  # Hw Hw
-pair_coeff    7    8  lj/cut/coul/long    0.0000   1.0000  # Hw Ow
-pair_coeff    8    8  lj/cut/coul/long    0.1554   3.1655  # Ow Ow
+# use pair soft for atoms that may overlap
+# zero epsilon between appearing and desappearing sites: 2-5 3-5
+pair_coeff    1    1 lj/cut/coul/long     0.065999     3.500000  # CO-C CO-C
+pair_coeff    1    2 lj/cut/coul/long     0.065999     3.500000  # CO-C CD-
+pair_coeff    1    3 lj/cut/coul/long     0.044497     2.958040  # CO-C HD-
+pair_coeff    1    4 lj/cut/coul/long     0.044497     2.958040  # CO-C H1-H
+pair_coeff    1    5 lj/cut/coul/long     0.105924     3.304542  # CO-C OH-D
+pair_coeff    1    6 lj/cut/coul/long     0.000000     1.870829  # CO-C HO-D
+pair_coeff    1    7 lj/cut/coul/long     0.000000     1.870829  # CO-C Hw
+pair_coeff    1    8 lj/cut/coul/long     0.101281     3.328551  # CO-C Ow
+pair_coeff    2    2 lj/cut/coul/long     0.065999     3.500000  # CD- CD-
+pair_coeff    2    3 lj/cut/coul/long     0.044497     2.958040  # CD- HD-
+pair_coeff    2    4 lj/cut/coul/long     0.044497     2.958040  # CD- H1-H
+pair_coeff    2    5 lj/cut/coul/long     0.000000     3.304542  # CD- OH-D
+pair_coeff    2    6 lj/cut/coul/long     0.000000     1.870829  # CD- HO-D
+pair_coeff    2    7 lj/cut/coul/long/soft     0.000000     1.870829  0.0  # CD- Hw
+pair_coeff    2    8 lj/cut/coul/long/soft     0.101281     3.328551  0.0  # CD- Ow
+pair_coeff    3    3 lj/cut/coul/long     0.030000     2.500000  # HD- HD-
+pair_coeff    3    4 lj/cut/coul/long/soft     0.030000     2.500000  0.0  # HD- H1-H
+pair_coeff    3    5 lj/cut/coul/long     0.000000     2.792848  # HD- OH-D
+pair_coeff    3    6 lj/cut/coul/long     0.000000     1.581139  # HD- HO-D
+pair_coeff    3    7 lj/cut/coul/long/soft     0.000000     1.581139  0.0  # HD- Hw
+pair_coeff    3    8 lj/cut/coul/long/soft     0.068284     2.813139  0.0  # HD- Ow
+pair_coeff    4    4 lj/cut/coul/long     0.030000     2.500000  # H1-H H1-H
+pair_coeff    4    5 lj/cut/coul/long     0.071414     2.792848  # H1-H OH-D
+pair_coeff    4    6 lj/cut/coul/long/soft     0.000000     1.581139  1.0  # H1-H HO-D
+pair_coeff    4    7 lj/cut/coul/long     0.000000     1.581139  # H1-H Hw
+pair_coeff    4    8 lj/cut/coul/long     0.068284     2.813139  # H1-H Ow
+pair_coeff    5    5 lj/cut/coul/long     0.170000     3.120000  # OH-D OH-D
+pair_coeff    5    6 lj/cut/coul/long     0.000000     1.766352  # OH-D HO-D
+pair_coeff    5    7 lj/cut/coul/long/soft     0.000000     1.766352  1.0  # OH-D Hw
+pair_coeff    5    8 lj/cut/coul/long/soft     0.162549     3.142668  1.0  # OH-D Ow
+pair_coeff    6    6 lj/cut/coul/long     0.000000     1.000000  # HO-D HO-D
+pair_coeff    6    7 lj/cut/coul/long/soft     0.000000     1.000000  1.0  # HO-D Hw
+pair_coeff    6    8 lj/cut/coul/long/soft     0.000000     1.779185  1.0  # HO-D Ow
+pair_coeff    7    7 lj/cut/coul/long     0.000000     1.000000  # Hw Hw
+pair_coeff    7    8 lj/cut/coul/long     0.000000     1.779185  # Hw Ow
+pair_coeff    8    8 lj/cut/coul/long     0.155425     3.165500  # Ow Ow
 
-variable nsteps equal 2500000
-variable nprint equal ${nsteps}/500
-variable ndump equal ${nsteps}/100
-# variable nrestart equal ${nsteps}/10
-
-variable temp equal 300.0
-variable press equal 1.0
+variable TK equal 300.0
+variable PBAR equal 1.0
 
 neighbor 2.0 bin
 
-timestep 2.0
+timestep 1.0
 
-velocity all create ${temp} 12345
+velocity all create ${TK} 12345
 
-thermo_style multi
-thermo ${nprint}
+fix SHAKE all shake 0.0001 20 0 b 2 4 5 a 6
 
-fix fSHAKE all shake 0.0001 20 ${nprint} b 2 4 5 a 6
+fix NPT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 500
 
-fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500
+thermo_style custom step cpu epair emol etotal temp press density
+thermo 1000
+
+run 200000
 
-run 250000
 reset_timestep 0
 
-
 variable lambda equal ramp(1.0,0.0)
 variable minusl equal 1.0-v_lambda
 variable q1 equal  0.145*v_lambda-0.180*(1.0-v_lambda)
@@ -89,7 +86,7 @@ variable q4 equal  0.040*v_lambda+0.060*(1.0-v_lambda)
 variable q5 equal -0.683*v_lambda
 variable q6 equal  0.418*v_lambda
 
-fix fADAPT all adapt/fep 125000 &
+fix ADAPT all adapt/fep 100000 &
     pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusl &
     pair lj/cut/coul/long/soft lambda 3 4 v_minusl &
     pair lj/cut/coul/long/soft lambda 4 6 v_lambda &
@@ -103,15 +100,15 @@ fix fADAPT all adapt/fep 125000 &
     after yes
 
 variable dlambda equal -0.05
-variable minusdl equal 0.05
-variable dq1 equal  0.145*v_dlambda+0.180*v_dlambda
+variable minusdl equal  0.05
+variable dq1 equal (0.145+0.180)*v_dlambda
 variable dq2 equal  0.180*v_dlambda
 variable dq3 equal -0.060*v_dlambda
-variable dq4 equal  0.040*v_dlambda-0.060*v_dlambda
+variable dq4 equal (0.040-0.060)*v_dlambda
 variable dq5 equal -0.683*v_dlambda
 variable dq6 equal  0.418*v_dlambda
 
-compute cFEP all fep ${temp} &
+compute FEP all fep ${TK} &
     pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusdl &
     pair lj/cut/coul/long/soft lambda 3 4 v_minusdl &
     pair lj/cut/coul/long/soft lambda 4 6 v_dlambda &
@@ -121,22 +118,18 @@ compute cFEP all fep ${temp} &
     atom charge 3 v_dq3 &
     atom charge 4 v_dq4 &
     atom charge 5 v_dq5 &
-    atom charge 6 v_dq6
+    atom charge 6 v_dq6 &
+    volume yes
 
-fix fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fep10.lmp
+fix FEP all ave/time 20 4000 100000 c_FEP[*] file fep10.fep
 
-# compute cRDF all rdf 100 1 1
-# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector
+thermo_style custom step cpu epair emol etotal temp press density v_lambda
 
-compute cMSD all msd
-fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
+dump TRAJ all custom 20000 dump.lammpstrj id mol type element xu yu zu
+dump_modify TRAJ element C C H H O H H O
 
-dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
-dump_modify dCONF element C C H H O H H O
+#restart 20000 restart1.lmp restart2.lmp
 
-# restart ${nrestart} restart.*.lmp
+run 2000000
 
-run ${nsteps}
-
-write_restart restart.*.lmp
 write_data data.*.lmp
diff --git a/examples/USER/fep/CC-CO/fep10/log.fep10 b/examples/USER/fep/CC-CO/fep10/log.fep10
new file mode 100644
index 0000000000..b9af3f6095
--- /dev/null
+++ b/examples/USER/fep/CC-CO/fep10/log.fep10
@@ -0,0 +1,2524 @@
+LAMMPS (24 Dec 2020)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/lammps/src/comm.cpp:94)
+  using 1 OpenMP thread(s) per MPI task
+# created by fftool
+
+units real
+boundary p p p
+
+atom_style full
+bond_style harmonic
+angle_style harmonic
+dihedral_style opls
+special_bonds lj/coul 0.0 0.0 0.5
+
+read_data data.1.lmp
+Reading data file ...
+  orthogonal box = (-13.443762 -13.443762 -13.443762) to (13.443762 13.443762 13.443762)
+  2 by 2 by 3 MPI processor grid
+  reading atoms ...
+  1090 atoms
+  scanning bonds ...
+  1 = max bonds/atom
+  scanning angles ...
+  10 = max angles/atom
+  scanning dihedrals ...
+  12 = max dihedrals/atom
+  reading bonds ...
+  729 bonds
+  reading angles ...
+  377 angles
+  reading dihedrals ...
+  16 dihedrals
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0.5     
+  special bond factors coul:  0        0        0.5     
+     5 = max # of 1-2 neighbors
+     4 = max # of 1-3 neighbors
+     8 = max # of 1-4 neighbors
+     9 = max # of special neighbors
+  special bonds CPU = 0.001 seconds
+  read_data CPU = 0.016 seconds
+# read_restart restart.*.lmp
+# reset_timestep 0
+
+pair_style hybrid lj/cut/coul/long 10.0 10.0   lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
+pair_modify tail no
+kspace_style pppm 1.0e-5
+
+# use pair soft for atoms that may overlap
+# zero epsilon between appearing and desappearing sites: 2-5 3-5
+pair_coeff    1    1 lj/cut/coul/long     0.065999     3.500000  # CO-C CO-C
+pair_coeff    1    2 lj/cut/coul/long     0.065999     3.500000  # CO-C CD-
+pair_coeff    1    3 lj/cut/coul/long     0.044497     2.958040  # CO-C HD-
+pair_coeff    1    4 lj/cut/coul/long     0.044497     2.958040  # CO-C H1-H
+pair_coeff    1    5 lj/cut/coul/long     0.105924     3.304542  # CO-C OH-D
+pair_coeff    1    6 lj/cut/coul/long     0.000000     1.870829  # CO-C HO-D
+pair_coeff    1    7 lj/cut/coul/long     0.000000     1.870829  # CO-C Hw
+pair_coeff    1    8 lj/cut/coul/long     0.101281     3.328551  # CO-C Ow
+pair_coeff    2    2 lj/cut/coul/long     0.065999     3.500000  # CD- CD-
+pair_coeff    2    3 lj/cut/coul/long     0.044497     2.958040  # CD- HD-
+pair_coeff    2    4 lj/cut/coul/long     0.044497     2.958040  # CD- H1-H
+pair_coeff    2    5 lj/cut/coul/long     0.000000     3.304542  # CD- OH-D
+pair_coeff    2    6 lj/cut/coul/long     0.000000     1.870829  # CD- HO-D
+pair_coeff    2    7 lj/cut/coul/long/soft     0.000000     1.870829  0.0  # CD- Hw
+pair_coeff    2    8 lj/cut/coul/long/soft     0.101281     3.328551  0.0  # CD- Ow
+pair_coeff    3    3 lj/cut/coul/long     0.030000     2.500000  # HD- HD-
+pair_coeff    3    4 lj/cut/coul/long/soft     0.030000     2.500000  0.0  # HD- H1-H
+pair_coeff    3    5 lj/cut/coul/long     0.000000     2.792848  # HD- OH-D
+pair_coeff    3    6 lj/cut/coul/long     0.000000     1.581139  # HD- HO-D
+pair_coeff    3    7 lj/cut/coul/long/soft     0.000000     1.581139  0.0  # HD- Hw
+pair_coeff    3    8 lj/cut/coul/long/soft     0.068284     2.813139  0.0  # HD- Ow
+pair_coeff    4    4 lj/cut/coul/long     0.030000     2.500000  # H1-H H1-H
+pair_coeff    4    5 lj/cut/coul/long     0.071414     2.792848  # H1-H OH-D
+pair_coeff    4    6 lj/cut/coul/long/soft     0.000000     1.581139  1.0  # H1-H HO-D
+pair_coeff    4    7 lj/cut/coul/long     0.000000     1.581139  # H1-H Hw
+pair_coeff    4    8 lj/cut/coul/long     0.068284     2.813139  # H1-H Ow
+pair_coeff    5    5 lj/cut/coul/long     0.170000     3.120000  # OH-D OH-D
+pair_coeff    5    6 lj/cut/coul/long     0.000000     1.766352  # OH-D HO-D
+pair_coeff    5    7 lj/cut/coul/long/soft     0.000000     1.766352  1.0  # OH-D Hw
+pair_coeff    5    8 lj/cut/coul/long/soft     0.162549     3.142668  1.0  # OH-D Ow
+pair_coeff    6    6 lj/cut/coul/long     0.000000     1.000000  # HO-D HO-D
+pair_coeff    6    7 lj/cut/coul/long/soft     0.000000     1.000000  1.0  # HO-D Hw
+pair_coeff    6    8 lj/cut/coul/long/soft     0.000000     1.779185  1.0  # HO-D Ow
+pair_coeff    7    7 lj/cut/coul/long     0.000000     1.000000  # Hw Hw
+pair_coeff    7    8 lj/cut/coul/long     0.000000     1.779185  # Hw Ow
+pair_coeff    8    8 lj/cut/coul/long     0.155425     3.165500  # Ow Ow
+
+variable TK equal 300.0
+variable PBAR equal 1.0
+
+neighbor 2.0 bin
+
+timestep 1.0
+
+velocity all create ${TK} 12345
+velocity all create 300 12345
+
+fix SHAKE all shake 0.0001 20 0 b 2 4 5 a 6
+       1 = # of size 2 clusters
+       0 = # of size 3 clusters
+       2 = # of size 4 clusters
+     360 = # of frozen angles
+  find clusters CPU = 0.001 seconds
+
+fix NPT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 500
+fix NPT all npt temp 300 ${TK} 100 iso ${PBAR} ${PBAR} 500
+fix NPT all npt temp 300 300 100 iso ${PBAR} ${PBAR} 500
+fix NPT all npt temp 300 300 100 iso 1 ${PBAR} 500
+fix NPT all npt temp 300 300 100 iso 1 1 500
+
+thermo_style custom step cpu epair emol etotal temp press density
+thermo 1000
+
+run 200000
+PPPM initialization ...
+  using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339)
+  G vector (1/distance) = 0.30693002
+  grid = 24 24 24
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0020339166
+  estimated relative force accuracy = 6.1250794e-06
+  using double precision FFTW3
+  3d grid and FFT values/proc = 5415 1152
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12
+  ghost atom cutoff = 12
+  binsize = 6, bins = 5 5 5
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair lj/cut/coul/long, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (2) pair lj/cut/coul/long/soft, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (3) neighbor class addition, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 15.89 | 15.91 | 16.08 Mbytes
+Step CPU E_pair E_mol TotEng Temp Press Density 
+       0            0   -229.48168   0.30946681    744.65843    449.58716    1838.1136    0.5580518 
+    1000    2.8635947   -3742.9697    4.1903612   -3131.1604    280.51866   -112.99056   0.79154688 
+    2000    6.6438658   -3919.6785     1.665933    -3276.745     296.0532   -49.647788   0.92073328 
+    3000    10.685247   -3913.4898    2.4666481   -3245.8596    307.08522   -160.80971   0.94075288 
+    4000    14.698692   -3978.9787    1.1776298   -3337.7812    295.47715    -824.7169   0.96807018 
+    5000    18.457057   -3967.7744    3.7809107   -3308.8039    302.48054   -964.05949   0.97227906 
+    6000    22.503941   -4047.7752     1.594901   -3389.3146    303.25435   -1278.0647   0.98603209 
+    7000    26.570565   -3993.1667    3.0880389   -3316.8457     310.8106   -455.24243   0.97147072 
+    8000    30.646808   -4029.6615    3.1283629   -3377.0232     299.8584    599.37366     1.003459 
+    9000    33.825208   -3982.1444    5.4935438   -3319.9224    303.19103    1164.2977   0.99353511 
+   10000    37.430023    -4019.084    4.5105694   -3361.7759     301.3762    183.41983   0.98361155 
+   11000    41.600513   -3967.5952    6.3519318    -3298.588    305.92723    928.47152   0.97766946 
+   12000    44.796388   -3955.2285    4.6921094   -3317.1316    292.42321   -117.32819    0.9774732 
+   13000    48.842096   -4003.6932    5.4484768   -3351.2146    298.71356    812.36359   0.99476135 
+   14000    53.021301   -4066.9878    2.7884927   -3402.7388    305.37563    -1417.498   0.98368431 
+   15000    57.184649   -3989.7862    3.6901723   -3361.1978      288.496    551.14017    0.9917307 
+   16000    61.385659   -4029.2088    2.9568724   -3384.2768    296.37986   -207.73623   0.99521325 
+   17000     65.53381   -4001.6369    4.7184616   -3348.8013    299.21543   -560.90868   0.98425454 
+   18000    69.637491      -4022.1    3.5042289   -3380.2247    294.71598   -611.44361   0.98551984 
+   19000    73.692434   -3961.1642    4.0239288   -3333.6832    287.83062    353.23625     1.004089 
+   20000    77.784288   -3998.2691    2.1683645   -3349.7721    298.38971    747.07733    1.0114919 
+   21000     81.84531   -4009.5195    3.9902695   -3377.5894    289.90019    489.91691   0.97849387 
+   22000    85.939599   -4014.5739    2.3939699   -3350.2788    305.57906    55.419974   0.99440238 
+   23000    90.051628   -3955.0637    2.2199616   -3323.1172    290.72505   -7.7721815   0.98549425 
+   24000    94.158115   -4000.9992    4.2525396   -3349.4193    298.85076   -273.69111   0.97238823 
+   25000    98.332118   -3968.5132     2.618385   -3332.6765    292.33709   -727.53277   0.98858339 
+   26000    102.35147   -3974.7329    1.9638732   -3332.4172    295.63044    133.26429   0.99729161 
+   27000    106.30449   -3998.7265    2.9638963   -3327.0599    308.71915    407.46885   0.99982483 
+   28000    110.33266   -4075.9749    2.8311813   -3409.3656    306.44557    1198.5767   0.99704031 
+   29000    114.38447   -4041.8613    3.8436815   -3375.6544     305.7924   -1128.6668   0.98058112 
+   30000    118.45367   -4002.9956    4.4017189   -3351.7294    298.63712   -854.07475    1.0067934 
+   31000    122.61847   -4033.9087    4.5250854   -3384.1922    297.86471    395.77851    1.0103305 
+   32000    126.68254   -3965.4081    4.0156791   -3329.0493    291.93304   -267.67314    0.9835521 
+   33000    130.94387   -3953.6881    4.4350234   -3282.3967    307.86671   -506.65616   0.97764913 
+   34000    135.04766   -4016.0271    4.3947682   -3369.5991    296.40667   -865.85103   0.98846683 
+   35000    139.18543   -4021.1514    5.8697001   -3358.7499    303.10019    31.812473   0.98434678 
+   36000     143.3499   -4003.5175    4.1542949   -3374.7925    288.34474   -777.94357   0.97771379 
+   37000    147.41488   -3978.6528    7.1061795   -3283.5338    317.63402   -761.54223   0.97490912 
+   38000    151.49432   -4018.1411    6.5882319   -3342.3196    308.96409    84.156492   0.97407768 
+   39000    155.54026   -4011.6317    3.3902271    -3354.299    301.90476   -906.55957   0.99082544 
+   40000    159.64183   -4012.5811    5.9930279   -3339.7954    307.83733    305.45147   0.97972847 
+   41000    163.69911   -3992.3112    4.1520658   -3314.7715    310.88199   -546.12778   0.98712272 
+   42000    167.77799    -3960.031    2.7778227   -3290.0697    308.01775   -545.29941   0.98048265 
+   43000    171.87227   -3988.9252     5.494048   -3341.6687    296.28167   -36.495683   0.99395939 
+   44000    175.91321   -4021.6364    5.6479415   -3366.3707    299.90819    407.29892   0.99221646 
+   45000    179.94987   -3990.5212    4.9254755   -3342.5646    296.86736     523.9043   0.97813686 
+   46000    184.00582   -4069.1931     6.403044   -3426.3319    293.83283   -1001.2738   0.98191828 
+   47000    188.07292   -4010.5904    7.0993696   -3338.7839    306.87449     438.7814    1.0045392 
+   48000    192.18584   -3974.9485     7.599357   -3323.2422    297.36402   -486.22321    0.9933134 
+   49000    196.24089    -4029.142    5.7293706   -3371.9999     300.7369   -392.25417    0.9710023 
+   50000    200.28384   -4004.7525    5.0503603   -3316.5665    315.38237   -1123.6326   0.98138871 
+   51000    204.45275   -4060.5366    2.2230199   -3410.8359    298.92022    893.45399    1.0043432 
+   52000    208.56767   -3980.4734    5.7778732   -3327.4096    298.83165   -1420.9032    0.9608093 
+   53000    212.66796   -4041.0472    5.0985056   -3399.5323    293.81355   -170.32229   0.98231908 
+   54000    216.77575   -4003.8757     3.603557   -3354.7695    298.00841   -1500.3171   0.96483957 
+   55000    221.03421   -4018.2524    6.4123929   -3349.1742    305.93206   -757.92979   0.99455844 
+   56000    225.31873   -3957.7178    6.0980062   -3311.6019    295.47626   -1299.5256   0.98008047 
+   57000    229.45995   -3997.5868    6.4199968    -3338.721    301.21384    808.68086    1.0035833 
+   58000    233.63202   -4055.4811    4.8428071   -3379.4255    309.87797   -191.79451    0.9873725 
+   59000    237.76129   -3991.4693    5.7994039   -3347.2982    294.71623   -22.180122   0.99242371 
+   60000    241.84557   -4011.9065    4.3469621   -3377.2441    290.99693   -99.123133   0.97257669 
+   61000    245.92346   -3990.4492    2.8782083   -3328.5041     304.2706    1623.0919    1.0023972 
+   62000     250.0141   -3976.4006    4.2106118   -3288.8231    315.48911    77.149047   0.98277438 
+   63000    254.15326   -3997.6603    6.0549495   -3358.4709    292.29839     50.50191    1.0007851 
+   64000    258.07187   -4036.3971    4.8385517   -3401.8233    290.72906   -574.71364   0.98089257 
+   65000    260.66346   -4066.1052    4.0078738   -3415.5197    298.50468    -1692.519   0.96635942 
+   66000    263.46917   -4072.3889    7.2723162   -3419.3538    298.12852   -1071.2947   0.99777297 
+   67000    267.57555   -4064.4874    8.0953829   -3447.5713    281.07348   -571.99949    1.0003352 
+   68000    271.60879   -4008.3481    6.5651754   -3347.9788    301.84089   -230.36796   0.99366259 
+   69000    275.62091   -4011.9553    3.5618979    -3350.242    303.84794   -477.72502   0.99772976 
+   70000    279.77051   -3995.1858    2.3360158   -3363.1671    290.70479    20.917762   0.96489512 
+   71000      283.793   -3989.9331    4.4366733    -3277.762    326.73887    410.07547   0.96902518 
+   72000    287.87257   -3997.3633    2.6827818   -3341.0307    301.76969   -867.44899   0.97851466 
+   73000    292.03171   -4012.1469     4.749055   -3349.9744    303.51186   -202.21927     1.005273 
+   74000    296.13319    -4014.645    4.7266022   -3327.5809    315.01388   -703.39296      1.00951 
+   75000    298.85374   -3982.0124    7.1728068   -3369.6522     279.3961    -789.0445   0.97632744 
+   76000     302.8686   -4007.8537    3.4319516   -3346.9406    303.53851    -597.7502   0.99581166 
+   77000    306.88132   -3985.8685    3.9428279   -3328.6205    301.61055    144.37196    0.9932132 
+   78000    310.89987   -3986.3643    5.5870761   -3271.5723    327.41775    767.34559    1.0005427 
+   79000    314.84021   -3972.7818    5.1754398   -3311.1626    303.05956    1264.9009    1.0175369 
+   80000    318.32119   -4027.1912    5.3264589   -3374.3352    298.94418    32.435536    1.0276864 
+   81000    320.85633   -4018.2512    3.1202213   -3388.8142    289.15087   -591.24145   0.99332972 
+   82000     323.3736   -3936.6973    3.7429947   -3249.7616    315.40872   -623.62782    0.9735415 
+   83000    327.28905   -4030.9561    4.4896965   -3382.5799    297.26224   -602.86213   0.99513609 
+   84000    330.66287   -4060.7003    3.6968231   -3407.0181    300.07791    226.82996   0.99129385 
+   85000     334.1201   -4057.5148    4.3290451   -3422.3967     291.2156    1206.9604    1.0178849 
+   86000     338.2687   -4029.1033    5.2946284   -3370.0961    301.79867     59.35593   0.98693309 
+   87000    342.35747   -4029.5619    7.9164526    -3392.005    290.68531    719.88243   0.98908534 
+   88000    346.45051   -4003.6499    6.8140619    -3366.679    290.92369    1177.3912    1.0055014 
+   89000    350.51183   -4057.4512    7.1375223   -3411.6787    294.83783    451.17154   0.99638353 
+   90000    354.65813   -4065.4984    5.8718285   -3408.9669    300.38926    19.877259   0.99086045 
+   91000     358.7114   -4066.1395    4.8817253   -3422.6574    294.82184    1894.7548    1.0167741 
+   92000    362.77562   -4010.8542    6.0448197   -3373.8138    291.31091   -728.10642   0.95794112 
+   93000    366.80088   -4072.6945    5.4664136   -3445.1144     287.2104    156.40573   0.99242257 
+   94000    370.85389   -4026.3231    5.2200806   -3366.4564    302.22988    63.844513   0.97146024 
+   95000    374.95497   -3978.4082    5.1288491   -3323.1337    300.15195    285.43328   0.98960694 
+   96000    379.12178   -4001.7349    6.3883218   -3337.9003    303.52237    12.143041   0.98766479 
+   97000    383.24297   -3984.0317    3.9387011   -3368.0902    282.54254    456.27081    1.0105955 
+   98000    387.32812   -3990.9118    3.5395358   -3319.7901    308.20182    511.24788    1.0176315 
+   99000    390.82409   -3974.3536    6.2625947   -3368.6542    276.74121    778.68786    1.0048368 
+  100000    393.36177   -4065.9514    7.3400841   -3445.3827    283.10844    -376.8948    1.0100145 
+  101000    397.32935   -4024.2646    6.1200466    -3406.036     282.5914    194.42481    1.0004015 
+  102000    401.22857   -4001.4725    7.6888202   -3368.1253    288.84689   -97.926641   0.98670353 
+  103000    404.29137   -4037.9231    3.8024385   -3355.7575    313.17905   -409.86164   0.96361373 
+  104000    407.74887   -4075.0029    4.2624134   -3409.8573    305.10909    393.23615   0.98245617 
+  105000    411.26962   -4022.9048    3.8497926   -3380.6544    294.72963    389.41976   0.96963353 
+  106000     415.1099   -4029.2692    8.4396044    -3408.733    282.58584    489.58478   0.97102156 
+  107000       419.12   -3980.5722    7.8151105   -3299.9229    310.62653    205.10414   0.95166637 
+  108000    423.05591   -3957.2979    5.1691821   -3300.8801    300.66113   -2130.7851    0.9838301 
+  109000    427.17679   -4011.1099    6.7246266   -3342.9571    305.36069   -699.19382   0.97738107 
+  110000    431.20822   -4016.5807    3.9588727   -3378.3752    292.81185   -104.91924   0.98995394 
+  111000    435.40481   -4004.8213     3.196094   -3325.2661    312.25383   0.97656657    0.9915946 
+  112000    439.27194   -3965.0246    4.6050314   -3317.3511    296.88461    353.61639   0.98235271 
+  113000    443.26533    -3970.801    3.1310612   -3325.6359    296.40704   -551.00417   0.99503467 
+  114000    447.26469   -3997.7748    6.4473317   -3348.5933    296.73022   -676.36797   0.99136829 
+  115000    451.37602   -4042.8149     5.271402   -3385.7325    300.92076   -137.49075    0.9950477 
+  116000    455.50056   -4010.3647    5.1997676   -3350.4637    302.25509   -71.719056    0.9878578 
+  117000    459.61084   -4030.0349    2.9788658   -3356.3397    309.64877     822.0524    1.0174972 
+  118000    463.71057   -3967.2583    4.3647601   -3286.0165    312.49296    -111.5811   0.99342928 
+  119000    467.81472   -4020.5612    4.7397237   -3393.4004    287.35233    134.55901    1.0094298 
+  120000    471.96638   -4022.6959     5.445041   -3340.0893    312.62431    448.40246   0.98484208 
+  121000    476.03503    -4032.977    6.8925182   -3398.5703    289.70369   -267.03168   0.98784393 
+  122000    480.11117   -4027.6488    4.1935248   -3318.6641    325.38004   -51.991322    0.9872323 
+  123000    484.11575   -3998.9701    4.0559254   -3356.1065    294.91755   -3.0365949   0.98783344 
+  124000    488.15366   -3935.7491    2.9332009   -3281.3713    300.75156    990.43745    0.9866344 
+  125000    492.18609   -3997.2579    5.5710823    -3325.115    307.73539   -1023.4089   0.97658968 
+  126000    496.20805   -4019.2989    4.5499919   -3367.3067    298.90379    349.91549   0.99879841 
+  127000    500.28186   -3995.1738    3.3240028   -3337.5869     302.0527    536.49657   0.99751907 
+  128000    504.36988   -4037.2586    3.2980794   -3390.5928    297.02274    519.64098   0.99494072 
+  129000    508.41797   -3985.9528    3.3431769   -3309.0986    310.93899   -1633.1062   0.99548225 
+  130000    512.46482   -3999.5183    6.6114952   -3361.6747    291.42011    476.98292   0.99595174 
+  131000     516.5149   -4008.4249    3.0589596   -3401.3041    278.87646   -766.37336   0.97819963 
+  132000    520.61875   -4030.0468    3.2660431   -3378.0716    299.48871    580.32971     1.019174 
+  133000    524.69633   -4048.5526    6.7225871     -3417.81    288.09052   -372.05741   0.99027746 
+  134000     528.7675   -4073.8046    3.6504946   -3436.4681    292.55302   -1043.7414    1.0056374 
+  135000    532.81133   -4074.7281    2.7584152   -3366.5706    325.66074     932.7812   0.99435221 
+  136000    536.86238   -3993.3074    5.5896238   -3357.6467    290.88408    523.62971   0.98746238 
+  137000    540.90977   -4006.9092    3.7656507   -3341.1243    305.63354     1269.692    1.0062903 
+  138000    545.02918   -4070.3442    4.3675212    -3393.241      310.581   -215.01383     1.001735 
+  139000    549.12386   -4016.0663    2.7981534   -3338.2524    311.63367    319.95181    0.9953744 
+  140000    553.14931   -4036.6178    3.5537684   -3393.7588    295.14722    257.44781   0.99649268 
+  141000    557.21475   -4005.0497    4.4203951   -3351.2037    299.81948    1037.9541   0.99510832 
+  142000    561.26639   -4057.4329    4.7858328   -3415.6611     294.0765    553.32184   0.99617192 
+  143000    565.32341   -4012.7577    5.0147215    -3358.945    299.52972   -811.42582   0.99244797 
+  144000    569.41254   -4054.8831    3.8754048   -3415.7845    293.26266    80.231938   0.98582293 
+  145000    573.46294   -3978.7353    4.0566254   -3284.7343    318.52578    369.52419   0.98579452 
+  146000    577.54909   -3982.9158    6.2588697   -3305.2481    309.96844   -180.15791   0.98588006 
+  147000    581.63195   -3965.4725    6.7230683   -3320.7625    294.53859    180.71329   0.98386063 
+  148000    585.76881   -3976.6124    6.5536315    -3300.808    308.97218   -321.92422   0.98128309 
+  149000    590.00346   -4021.1779    4.6788824   -3379.2874    294.18068   -875.50692   0.99374228 
+  150000    594.05028   -4035.6115    5.6150436   -3404.9911    288.54545    152.91079   0.99037284 
+  151000    598.14067     -3992.53    2.7997644   -3342.7777    298.67776    1620.7446    1.0042766 
+  152000    602.23325   -3962.0865    2.1847015   -3330.5613     290.5468    -1900.049   0.97754889 
+  153000     606.2612   -4004.1031    3.0611731   -3369.5506    291.53978   -610.23508   0.98171975 
+  154000    610.36252   -3998.9629    5.2686188   -3338.2754    302.58641    1379.2485   0.99053811 
+  155000    614.38589   -3930.8073    6.0974026   -3250.4099    311.30325    589.49061    0.9656871 
+  156000    618.44167   -4025.2216    3.1261296   -3371.6079    300.30979   -520.34228   0.98380651 
+  157000    622.45083   -3993.2721    3.6054705    -3349.583    295.50658   -176.83489   0.97738861 
+  158000    626.50421   -3958.7863    4.3691624   -3327.9628    289.21437   -756.28553   0.96645046 
+  159000    630.59694    -4005.307    7.1922219   -3367.0367    291.34901   -193.35896   0.99926863 
+  160000    634.76977   -4021.5239    4.8902893   -3368.3344    299.29946    1509.8075    1.0089163 
+  161000    638.86906   -4066.3401    4.6755933   -3414.9856    298.55145   -157.33462   0.98772117 
+  162000    642.97276   -3994.4022    5.0543137   -3337.0448    301.14796   -279.24175   0.98159806 
+  163000    647.12258   -4029.7375    4.9739138   -3335.7057    318.11648    624.09835   0.97986233 
+  164000    651.23178   -4035.3795    3.4708376   -3383.1991    299.48893       59.695   0.98625334 
+  165000    655.41304    -3948.534    4.0358997   -3307.1153    294.25975     549.9406   0.98004019 
+  166000    659.45649   -4008.3919    4.1005294   -3355.2835    299.62663    1389.9695   0.99243626 
+  167000    663.52504   -4026.3288    4.1375137   -3379.7022    296.61714    710.86414     1.008493 
+  168000    667.54094   -4024.7776    3.4318655    -3370.998    300.24522    -479.6238     1.001483 
+  169000    670.88829   -4037.8224    6.4977905   -3368.3078    306.09414   -666.72262    1.0206385 
+  170000    673.71425   -4017.8335    5.9568643   -3374.9161    294.06477    640.76449    1.0124702 
+  171000    677.13736   -4048.5908    5.5034177   -3390.7923    301.14424   -657.54951   0.99927575 
+  172000    681.20817   -4032.1589    5.7701643   -3385.1111     296.0578    761.41487   0.98967801 
+  173000    685.28763   -4100.9941    5.6099668   -3441.5465    301.85636   -137.92357    1.0017159 
+  174000     689.4156    -4035.176    4.6691974   -3391.1949    295.15034     189.1311    1.0015235 
+  175000    693.57771   -4021.0404    6.5153381   -3374.0438    295.69018   -734.29607   0.96981794 
+  176000    697.69419   -4013.8302     5.529758   -3368.2107    295.50941     1008.164    1.0099504 
+  177000     701.9318   -4014.0512    4.0766332   -3367.1218    296.78503    197.68893   0.99152618 
+  178000    706.08584   -4006.0795    6.2507656   -3321.5175    313.15508    756.19277   0.99088377 
+  179000    710.26195   -4046.1865    3.5285282   -3409.4184    292.34694    139.14353   0.98513125 
+  180000    714.25689    -4018.442    4.2552458   -3360.4347     301.8169    1797.1329    1.0013639 
+  181000    718.36096   -3973.7785    8.2514801   -3321.0395    297.53975    1085.0601   0.98090942 
+  182000    722.49329   -4014.8238    6.3958946   -3355.0023    301.66618    328.65544   0.97986224 
+  183000    726.59866   -4028.1515    7.5505636   -3399.2029    286.88004      123.202   0.99001952 
+  184000    730.81408   -3993.2488    5.7893191   -3313.0305    311.36276    1574.0119    1.0003917 
+  185000    734.89975   -4028.0782    7.2849818   -3388.8962    291.72713    131.96333    0.9990682 
+  186000    739.00212   -4013.9727     3.615562   -3314.6862    321.16953    -684.7945   0.99815782 
+  187000    743.09695   -3994.0053    5.1555863   -3357.4514    291.49684   -741.53837   0.98923897 
+  188000    747.18705   -4000.7537    7.3560343   -3339.2142    302.01604   -166.32621   0.97934016 
+  189000    750.79417   -3989.5664    4.4030049   -3324.8464    304.84768   -533.74784   0.97990923 
+  190000     754.8261   -4009.1066    4.6412068   -3373.4692    291.31122    -1026.188   0.98417864 
+  191000    758.87945   -4021.8957    4.1706975   -3367.8834    300.01156   -342.12644   0.98940647 
+  192000    762.88448    -4006.888     7.714705   -3327.2824      310.191   -609.38705   0.96370709 
+  193000    766.90216   -3999.1435    5.0030095   -3370.7787    287.78665    1448.7446   0.99526319 
+  194000    770.31165   -4008.1928    6.6492363   -3365.0613      293.844   -233.91613   0.99670012 
+  195000    772.85394   -3993.3166    8.2041399   -3357.6364    289.68604   -1933.1988   0.97398935 
+  196000     775.9882   -4045.3343    3.1888973   -3395.9224    298.34099    70.982559   0.98380055 
+  197000    778.52891    -4019.233    7.2272183    -3355.533    303.07295    190.11586   0.98931642 
+  198000    781.11925   -4033.8338    3.6142356   -3357.6624    310.49858   -236.66232    1.0002961 
+  199000    785.14524   -4065.2975    5.3180126   -3400.1932    304.60271   -629.29021   0.99085965 
+  200000    789.16694   -4032.3694    4.6887094   -3388.4979    295.09071   -530.96609    1.0018337 
+Loop time of 789.167 on 12 procs for 200000 steps with 1090 atoms
+
+Performance: 21.897 ns/day, 1.096 hours/ns, 253.432 timesteps/s
+90.9% CPU use with 12 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 253.92     | 272.1      | 300        |  75.4 | 34.48
+Bond    | 0.25834    | 0.59485    | 3.5107     | 115.3 |  0.08
+Kspace  | 240.2      | 270.68     | 288.75     |  79.1 | 34.30
+Neigh   | 21.486     | 21.547     | 21.609     |   0.8 |  2.73
+Comm    | 58.219     | 59.454     | 61.954     |  12.3 |  7.53
+Output  | 0.011786   | 0.012227   | 0.016669   |   1.2 |  0.00
+Modify  | 145.36     | 152.55     | 154.73     |  19.6 | 19.33
+Other   |            | 12.23      |            |       |  1.55
+
+Nlocal:        90.8333 ave          97 max          81 min
+Histogram: 1 0 0 1 0 4 1 2 2 1
+Nghost:        3802.17 ave        3851 max        3727 min
+Histogram: 1 1 0 0 0 3 2 3 1 1
+Neighs:        32702.8 ave       37448 max       29847 min
+Histogram: 2 1 2 1 4 0 1 0 0 1
+
+Total # of neighbors = 392433
+Ave neighs/atom = 360.03028
+Ave special neighs/atom = 2.0587156
+Neighbor list builds = 8439
+Dangerous builds = 3
+
+reset_timestep 0
+
+variable lambda equal ramp(1.0,0.0)
+variable minusl equal 1.0-v_lambda
+variable q1 equal  0.145*v_lambda-0.180*(1.0-v_lambda)
+variable q2 equal -0.180*(1.0-v_lambda)
+variable q3 equal  0.060*(1.0-v_lambda)
+variable q4 equal  0.040*v_lambda+0.060*(1.0-v_lambda)
+variable q5 equal -0.683*v_lambda
+variable q6 equal  0.418*v_lambda
+
+fix ADAPT all adapt/fep 100000     pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusl     pair lj/cut/coul/long/soft lambda 3 4 v_minusl     pair lj/cut/coul/long/soft lambda 4 6 v_lambda     pair lj/cut/coul/long/soft lambda 5*6 7*8 v_lambda     atom charge 1 v_q1     atom charge 2 v_q2     atom charge 3 v_q3     atom charge 4 v_q4     atom charge 5 v_q5     atom charge 6 v_q6     after yes
+
+variable dlambda equal -0.05
+variable minusdl equal  0.05
+variable dq1 equal (0.145+0.180)*v_dlambda
+variable dq2 equal  0.180*v_dlambda
+variable dq3 equal -0.060*v_dlambda
+variable dq4 equal (0.040-0.060)*v_dlambda
+variable dq5 equal -0.683*v_dlambda
+variable dq6 equal  0.418*v_dlambda
+
+compute FEP all fep ${TK}     pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusdl     pair lj/cut/coul/long/soft lambda 3 4 v_minusdl     pair lj/cut/coul/long/soft lambda 4 6 v_dlambda     pair lj/cut/coul/long/soft lambda 5*6 7*8 v_dlambda     atom charge 1 v_dq1     atom charge 2 v_dq2     atom charge 3 v_dq3     atom charge 4 v_dq4     atom charge 5 v_dq5     atom charge 6 v_dq6     volume yes
+compute FEP all fep 300     pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusdl     pair lj/cut/coul/long/soft lambda 3 4 v_minusdl     pair lj/cut/coul/long/soft lambda 4 6 v_dlambda     pair lj/cut/coul/long/soft lambda 5*6 7*8 v_dlambda     atom charge 1 v_dq1     atom charge 2 v_dq2     atom charge 3 v_dq3     atom charge 4 v_dq4     atom charge 5 v_dq5     atom charge 6 v_dq6     volume yes
+
+fix FEP all ave/time 20 4000 100000 c_FEP[*] file fep10.fep
+
+thermo_style custom step cpu epair emol etotal temp press density v_lambda
+
+dump TRAJ all custom 20000 dump.lammpstrj id mol type element xu yu zu
+dump_modify TRAJ element C C H H O H H O
+
+#restart 20000 restart1.lmp restart2.lmp
+
+run 2000000
+PPPM initialization ...
+  using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339)
+  G vector (1/distance) = 0.30785992
+  grid = 20 20 20
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0025738694
+  estimated relative force accuracy = 7.7511314e-06
+  using double precision FFTW3
+  3d grid and FFT values/proc = 4046 800
+FEP settings ...
+  temperature = 300.000000
+  tail no
+  lj/cut/coul/long/soft lambda 2-3 7-8
+  lj/cut/coul/long/soft lambda 3-3 4-4
+  lj/cut/coul/long/soft lambda 4-4 6-6
+  lj/cut/coul/long/soft lambda 5-6 7-8
+  1-1 charge
+  2-2 charge
+  3-3 charge
+  4-4 charge
+  5-5 charge
+  6-6 charge
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12
+  ghost atom cutoff = 12
+  binsize = 6, bins = 4 4 4
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair lj/cut/coul/long, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (2) pair lj/cut/coul/long/soft, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (3) neighbor class addition, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 17.08 | 17.17 | 17.29 Mbytes
+Step CPU E_pair E_mol TotEng Temp Press Density v_lambda 
+       0            0   -4032.3714    4.6887094   -3388.4999    295.09071    -144.5947    1.0018337            1 
+    1000    3.3545758   -3993.2304    5.3194267   -3305.7366    314.93855     17.38903   0.99464662       0.9995 
+    2000    6.7852473   -3990.5496    5.0385235   -3361.8396    287.92964   -1367.0126   0.97942087        0.999 
+    3000    10.132349   -4037.1752    10.134669   -3408.1897    285.70406    1003.8048    1.0186681       0.9985 
+    4000    13.551997   -4028.6574    8.9225043   -3372.9576    298.59682    176.35167   0.99738716        0.998 
+    5000    16.856717   -4034.9644     5.153222   -3395.6824    292.75745   -214.44893   0.98691849       0.9975 
+    6000    20.285674   -3961.0606    6.5330862   -3233.6087     332.8257   -1049.0567   0.96683781        0.997 
+    7000    23.700573   -4003.1617    4.1016049   -3365.6668    292.41786    714.42957    0.9657731       0.9965 
+    8000    27.245384   -3983.6854    3.7258889   -3318.1293    305.54632   -203.90315   0.96426241        0.996 
+    9000    30.717137    -4021.126    7.4393876   -3369.7775    297.27271    830.92864   0.97100771       0.9955 
+   10000    32.877415   -3977.2809    12.442455   -3313.9439    300.49762    -694.9947   0.98780289        0.995 
+   11000    36.049639   -4025.4557    8.7813189   -3374.6186    296.41707   -713.07777   0.98803007       0.9945 
+   12000    39.527296   -3982.0882      8.81454   -3333.9442    295.15844   -654.85798   0.98977554        0.994 
+   13000    43.011866   -3998.1789    6.6367253   -3333.2137    303.92965   -79.242187   0.98361459       0.9935 
+   14000    46.475418   -4001.8994    6.7431822   -3342.8877      301.132   -471.38776   0.97971171        0.993 
+   15000    49.905974   -3985.3373    2.8054926   -3337.1907     297.9338   -782.93789   0.97729067       0.9925 
+   16000    53.354801   -4005.7343    8.1902438   -3314.8153     315.1945    504.41636   0.99040984        0.992 
+   17000    56.812155   -4020.7888    8.6724318   -3321.9007    318.65099    424.79786    1.0043161       0.9915 
+   18000    60.252711    -4011.165    7.4152144   -3338.3288    307.20405    487.07321    1.0081708        0.991 
+   19000    63.661736    -4000.211    8.5994689   -3347.9975     297.1365    -1136.116   0.98943576       0.9905 
+   20000    67.152591    -4025.673     7.868777   -3360.4895    303.46166    1107.6253    1.0032067         0.99 
+   21000    71.017115   -3987.4069    9.6788762   -3297.8043    313.89952   -79.584442    1.0039362       0.9895 
+   22000    74.749725   -3999.0871    5.9793644    -3379.271    283.38921    413.63165   0.99137672        0.989 
+   23000    78.233916   -4028.1651    5.0748816   -3364.5634    304.02124      864.997    1.0015576       0.9885 
+   24000    82.102968   -4002.8068    4.1161274   -3359.3916    295.14438   -1093.2316   0.99577831        0.988 
+   25000    85.979137   -3997.5133    7.7403952   -3354.9132    293.09489    734.68297   0.99338046       0.9875 
+   26000    89.775403   -4001.9508    4.8498153   -3351.4714    298.06696    396.76657   0.99532596        0.987 
+   27000    93.558548   -4000.2666    7.2992026   -3338.7843    302.01588    400.48607    0.9754851       0.9865 
+   28000    97.402583    -4042.883     5.262294   -3384.2034     301.6623   -1282.5805   0.95384983        0.986 
+   29000    101.19128   -3987.6646    6.5576663   -3312.4903    308.67941   -853.98708    0.9720666       0.9855 
+   30000    104.96332   -4020.8242    2.4804869   -3387.0278    291.45881   -29.575949   0.96756159        0.985 
+   31000    108.68207    -4040.057    5.2075559   -3399.6966    293.23021   -53.617398   0.97798592       0.9845 
+   32000    112.51936   -4013.4625    5.5213134   -3341.9403    307.47181    600.94663   0.99040067        0.984 
+   33000    116.28025   -4051.6693    4.6763064   -3396.9046    300.12549     172.9598    1.0122728       0.9835 
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+ 1851000    6703.3224   -3979.6053    2.9623449   -3301.1146    311.87031    877.95571   0.97476182       0.0745 
+ 1852000    6707.0642   -3976.2178    7.1446567   -3312.8605    302.95285   -468.31426   0.97891396        0.074 
+ 1853000    6710.8311   -4014.7435    4.4623506   -3365.4307     297.7073    469.97685   0.99637326       0.0735 
+ 1854000    6714.6839   -3999.4754    4.3015488   -3305.1304    318.57149   -217.90029   0.98815423        0.073 
+ 1855000    6718.5162   -4007.7021    2.9867701   -3371.2738    292.44017   -674.14244   0.98613933       0.0725 
+ 1856000    6722.2523   -3986.3272    4.6877214   -3329.8987    300.88833    156.17853   0.96528621        0.072 
+ 1857000    6725.9209   -3975.9705    3.7887884   -3322.7754    299.81057   -870.94727   0.98949936       0.0715 
+ 1858000    6729.7653   -3995.7952    5.0174771   -3324.7118    307.50178    118.73064    0.9993843        0.071 
+ 1859000    6733.6571    -3983.389    3.6638415   -3367.2249     282.7722   -517.56419   0.97865147       0.0705 
+ 1860000    6737.4183   -3999.5421    6.3847179   -3312.4518     314.2605   -704.40245   0.98177029         0.07 
+ 1861000     6741.276   -4009.0406    3.3169376   -3387.6115    285.36309   -1089.6099   0.98364045       0.0695 
+ 1862000    6745.0688   -4017.1299    4.4532354   -3348.1431    306.79438   -95.974367   0.98596414        0.069 
+ 1863000    6748.8594   -4017.0043     3.304873   -3331.6498    314.88095    62.539328   0.99868817       0.0685 
+ 1864000    6752.6345   -4004.9696    6.6900737   -3360.7917    294.30819    1474.1624   0.97291199        0.068 
+ 1865000    6756.4407   -4046.8401    7.2449469   -3360.1596    313.67414   -99.653292   0.98622804       0.0675 
+ 1866000    6760.1815   -4010.1482    4.4291007   -3312.4104    320.07897     1589.244   0.99526884        0.067 
+ 1867000    6763.9392   -3968.4677    4.4083802   -3310.0481    301.93655   -826.13042   0.97137872       0.0665 
+ 1868000    6767.7239   -4020.5333    3.7204333   -3368.0577    299.50997    1055.3933   0.99991599        0.066 
+ 1869000    6771.5875   -4029.4988    3.2063934   -3354.5317     310.1309    1080.5571     1.020233       0.0655 
+ 1870000    6775.4051   -3960.4581    6.8025624   -3309.3838    297.44015    650.05738   0.98762985        0.065 
+ 1871000    6779.0762   -4017.2632    4.6711673   -3379.2938      292.374   -1176.5286   0.97291713       0.0645 
+ 1872000    6782.8881   -3912.7037    7.6861003   -3239.8779    307.07417    999.48331   0.99651371        0.064 
+ 1873000     6786.762   -3956.0192    4.2623795   -3322.2797    290.60994   -1305.8426   0.97606654       0.0635 
+ 1874000    6790.5848   -4002.2403     2.462751   -3307.0553    319.80821   -44.014357   0.99772184        0.063 
+ 1875000    6794.3522    -4031.964    7.7043155   -3404.7829    285.99306    215.63668    1.0048505       0.0625 
+ 1876000     6798.116   -4050.4513    7.5049106   -3366.6508    312.22456    134.36473   0.99301288        0.062 
+ 1877000    6801.8494   -3950.2909    6.0047859   -3289.3827    302.34842   -172.17284   0.97460349       0.0615 
+ 1878000    6805.5965   -3999.8206    5.5872774   -3330.9721    306.20698   -600.23514   0.99462994        0.061 
+ 1879000    6809.3529   -4025.0266    4.4754771   -3365.8716    302.24503    1231.2338    1.0057785       0.0605 
+ 1880000    6813.0571   -4005.0233    4.0230108   -3356.2143    297.67753   -1426.5533   0.97959594         0.06 
+ 1881000    6816.2039   -4009.9278    5.2025141   -3380.9101    287.99599     157.1109   0.99485528       0.0595 
+ 1882000    6819.9706   -3956.6275    5.6998295   -3279.1332    310.14649    850.52067   0.99675813        0.059 
+ 1883000    6823.7292   -4038.0132    5.3135338   -3398.1154    292.96772    -988.8239    0.9883105       0.0585 
+ 1884000    6827.5142   -4054.7601    5.4039139   -3371.8842    312.76765    937.35188   0.98872325        0.058 
+ 1885000    6831.3649   -4057.1382    3.5065643   -3406.8463     298.6006   -531.51898   0.98014096       0.0575 
+ 1886000    6835.1306   -3994.6221    4.3571505   -3345.8773    297.49362   -1005.6268    0.9769788        0.057 
+ 1887000    6838.8613    -4047.183    3.4643668   -3368.2826    311.82771     334.1366   0.99447983       0.0565 
+ 1888000    6842.5802   -4034.4364    5.9367182    -3371.617    303.26222   -276.32298   0.97315784        0.056 
+ 1889000    6846.3394   -4104.6972    5.5730758   -3447.0509    301.04179   -350.74595   0.96318153       0.0555 
+ 1890000    6850.0987   -3972.7656    4.8954012   -3270.8758    321.78054   -5.1549873   0.96009361        0.055 
+ 1891000    6853.9384   -3978.7174    3.6614468    -3335.976    295.04321    243.75733   0.97434075       0.0545 
+ 1892000    6857.7908   -4012.5202    2.7411631    -3345.253    306.79089   -284.56575   0.99359811        0.054 
+ 1893000    6861.5906   -4025.9964    6.0101823   -3379.0766     295.8879    938.11771    1.0135156       0.0535 
+ 1894000    6865.4163    -3980.553    5.8535799   -3340.1279    292.96182   -642.38993    0.9594402        0.053 
+ 1895000    6869.1658   -3985.8126    5.0421919   -3338.7486    296.40138   -658.72235   0.96190282       0.0525 
+ 1896000    6872.9197    -3961.995    6.3213748    -3321.489    292.78323    663.12948     0.983581        0.052 
+ 1897000    6876.7459   -3978.5838    4.1712619   -3340.7985    292.51976   -180.04199   0.97923728       0.0515 
+ 1898000    6880.4836   -3961.5897    7.5098162   -3320.3703    292.56392   -253.03953   0.96205868        0.051 
+ 1899000    6884.2399    -4006.505    5.4801666   -3321.1256    313.88821    37.722011   0.97880853       0.0505 
+ 1900000    6888.1529   -3963.0244    6.3639219   -3294.7708    305.57379    749.38841    0.9867594         0.05 
+ 1901000    6891.7279   -3993.2147    4.4563869    -3337.317    300.75009   -784.25621   0.98837286       0.0495 
+ 1902000    6895.2367   -4014.3976    3.1333239   -3355.0359    302.96016   -262.36473   0.99039913        0.049 
+ 1903000    6898.7948   -4050.0264    6.2500091   -3396.8075     298.6853    1388.6904    1.0154027       0.0485 
+ 1904000    6902.3714    -3993.318    7.3699684   -3317.7289    308.49587   -305.13926   0.99948807        0.048 
+ 1905000    6905.8687   -4006.6189    3.7017514   -3362.5501    295.63741    328.14978    1.0070835       0.0475 
+ 1906000    6909.4483   -4031.1799    5.3776957   -3374.2298    300.81059   -523.77793    1.0115251        0.047 
+ 1907000    6913.0535   -4035.6487    5.8641929   -3372.3091    303.53583    637.62651    0.9839119       0.0465 
+ 1908000    6916.4998   -3979.2634    5.0652398   -3358.6554    284.17683    349.70353   0.99413157        0.046 
+ 1909000    6919.7309   -4000.1098    4.7923165   -3374.4661     286.6277   -16.322713    1.0144464       0.0455 
+ 1910000    6921.9746   -3986.3737    2.9654824   -3366.4038    284.85166   -445.68244   0.98868261        0.045 
+ 1911000    6924.3286   -3996.0186    4.8091395    -3316.063    311.69399   -234.17745    1.0001104       0.0445 
+ 1912000    6927.6509   -3991.9534    5.7785214   -3348.5791    294.35806    456.65147    1.0043286        0.044 
+ 1913000    6931.0528   -3939.1384     4.781916   -3270.8245    306.33195    461.31227     0.989649       0.0435 
+ 1914000    6934.5016   -4015.2636    3.9621301   -3379.7594    291.56325    173.35693   0.97237898        0.043 
+ 1915000    6937.9333   -3998.4034    5.3209699    -3360.995    291.81497   -586.08107   0.97496315       0.0425 
+ 1916000    6941.3632   -3986.2838    3.6252371   -3340.6007    296.41803   -926.17896    0.9584383        0.042 
+ 1917000    6944.7803   -3981.4276    4.4465945   -3309.7374    308.04548   -549.89479    0.9665563       0.0415 
+ 1918000    6948.1324   -4006.7017    4.1740035   -3366.9859    293.40974   -1558.8449   0.95416904        0.041 
+ 1919000    6951.5156   -4022.6235    4.3340034   -3369.0228    299.74615    452.81058   0.99318259       0.0405 
+ 1920000    6954.9544   -4068.6402    3.8988308    -3427.053    294.40075   -357.55833   0.97227659         0.04 
+ 1921000    6958.6529   -3970.1633    5.5370568   -3279.9305     316.1026    1388.1158   0.98175877       0.0395 
+ 1922000    6962.3667   -4000.4461    3.4238957   -3350.2139    298.61116    57.583659   0.98454389        0.039 
+ 1923000    6965.9578   -3998.6853    2.3928746   -3342.0123    302.06065     819.5646   0.99292664       0.0385 
+ 1924000    6969.6935   -3963.8611    6.4558365   -3278.2256    313.55602   -625.67612   0.96625338        0.038 
+ 1925000    6973.4865   -3998.6788    6.1640146   -3331.8792    304.99478   -466.85983   0.99649588       0.0375 
+ 1926000    6977.3023   -4021.2099    2.7271189   -3331.2914    317.25479   -147.34682    0.9911142        0.037 
+ 1927000    6981.0526   -4024.9944    3.5588019   -3373.4619    299.14919    122.24178    0.9828034       0.0365 
+ 1928000    6984.8232   -4027.3633    4.9397417   -3396.1834    289.11547   -938.08208   0.96383315        0.036 
+ 1929000    6988.6818   -4067.6513     5.380712   -3372.8737    318.27302    665.81512   0.98375619       0.0355 
+ 1930000    6992.4825   -4000.2552    3.5177129   -3342.7314    301.93418   -454.34095    1.0021395        0.035 
+ 1931000    6996.2603   -3984.8444    5.6521073   -3315.6559    306.33398   -156.19655   0.99108341       0.0345 
+ 1932000    7000.0853   -3960.7004    4.8028031   -3300.7961    302.43987   -198.48513     1.002952        0.034 
+ 1933000    7003.8315   -3994.7462    7.2556352   -3325.3097    305.70821     231.4356    1.0023762       0.0335 
+ 1934000    7007.6547   -3987.4167    7.1379703   -3287.7762    319.70678    773.52026    1.0032267        0.033 
+ 1935000    7011.2711   -3978.4044    6.7191491   -3332.2617    295.20184    269.18553   0.99321282       0.0325 
+ 1936000    7015.0329   -4011.2616     6.578663   -3336.7613    308.35854   -1009.5497    1.0033862        0.032 
+ 1937000    7018.8442   -4023.7894    6.3035835   -3367.2451    300.19579   -631.13725    0.9853381       0.0315 
+ 1938000    7022.5036   -3949.9768    6.4185161   -3283.6468     304.6605   -673.61792   0.96416615        0.031 
+ 1939000     7026.327   -3971.0955     5.604106   -3341.5614    288.04901   -24.833409   0.97176509       0.0305 
+ 1940000    7030.0795    -3975.149    5.1147466   -3313.0656    303.30184   -247.19178   0.97404449         0.03 
+ 1941000    7033.6121   -4027.0232    3.4928811   -3378.8101    297.64714    810.55653      1.00783       0.0295 
+ 1942000    7035.9429   -4020.0284    7.0029358   -3357.4387     302.6639    1025.7234    1.0048237        0.029 
+ 1943000    7038.8041   -4026.3823    4.6512921   -3373.8991    299.08373    20.593196   0.99063508       0.0285 
+ 1944000    7042.2895   -3992.1751    3.5879127   -3340.3366    299.27703    -431.6112   0.97143646        0.028 
+ 1945000    7045.9791   -4038.9962    4.2335242   -3371.3288    306.28668    241.77172    1.0087933       0.0275 
+ 1946000    7049.5518   -4000.2209    5.3736425   -3357.5098    294.23878    454.72451    0.9921628        0.027 
+ 1947000    7052.3993   -4042.7584      9.09387   -3390.4149    296.96821    400.68027    1.0047491       0.0265 
+ 1948000    7055.4649   -3952.3387    8.6613233   -3278.2238     307.2191   -216.14594    0.9887651        0.026 
+ 1949000    7059.1051   -4001.0475    8.3698718   -3343.4657    299.72083    618.08735   0.98775042       0.0255 
+ 1950000    7062.8569   -3997.4581    5.7311213   -3361.4088    290.99815   -79.382024    0.9800669        0.025 
+ 1951000    7066.6096   -3948.0236    7.9225598   -3282.5613    303.56552    271.91676    0.9756055       0.0245 
+ 1952000    7070.2233   -4031.5116    4.3216568   -3355.8922    309.91716    46.498309   0.97905087        0.024 
+ 1953000    7073.9226   -4026.2398    6.4679379   -3389.5887    290.93586   -19.152915   0.98743249       0.0235 
+ 1954000    7076.7636   -4012.8941    7.3774236   -3327.1439    313.18349   -92.261493   0.97825341        0.023 
+ 1955000    7079.0925   -3970.8452    4.1981202   -3336.1292    291.09039   -417.36315   0.98761352       0.0225 
+ 1956000    7081.4078   -4017.6734    5.5606153    -3341.918    309.40799   -821.97122   0.96999872        0.022 
+ 1957000    7083.9675   -3956.9463    4.9526205    -3255.475    321.56088   -602.93924   0.98332528       0.0215 
+ 1958000    7086.2988   -4002.8218    3.7960885   -3362.6811    293.78041    483.62406   0.99409005        0.021 
+ 1959000    7088.6116   -3990.8373    3.8727956    -3321.537    307.20706   -1663.1605     1.005567       0.0205 
+ 1960000    7091.9316   -4008.4361    3.6978635   -3381.0049     287.9582    200.24669    1.0211806         0.02 
+ 1961000    7095.7191   -4017.8427    4.9301725   -3375.3546    294.34054   -1523.1415   0.99301701       0.0195 
+ 1962000    7099.5321   -4030.7126    4.6171245   -3351.1742    311.59004    654.97881   0.99974465        0.019 
+ 1963000    7103.3211   -3960.0192    6.1651359    -3318.592    293.28066   -1870.7115   0.98710125       0.0185 
+ 1964000     7107.053   -3994.4537    3.8978746   -3325.3146    307.12107    733.55244    1.0033694        0.018 
+ 1965000    7110.8442   -4011.9922    5.1586272   -3371.9257     293.1171    1232.5618    1.0151579       0.0175 
+ 1966000    7114.6108    -4039.768     2.902595   -3376.2695    304.97647   -103.26753   0.99213867        0.017 
+ 1967000    7118.3782   -3994.8538    10.931461   -3346.9408    294.07449    448.50855   0.98854848       0.0165 
+ 1968000    7122.0616   -4022.1349    6.7532361   -3353.4562    305.59027   -290.93064    1.0024454        0.016 
+ 1969000    7125.7904   -3965.0694    4.9331129   -3303.3247    303.22938   -437.60359   0.98763478       0.0155 
+ 1970000    7129.4903   -4031.7985    3.7227897   -3389.3803    294.86573    1174.0309    1.0057574        0.015 
+ 1971000    7133.2395   -3971.6055    7.4958914   -3346.8091    284.98833    783.67769    1.0031938       0.0145 
+ 1972000     7137.024   -3998.9839    6.3339674    -3340.104    301.26005    141.76492    1.0067797        0.014 
+ 1973000     7140.744   -4026.8835    4.6814846   -3405.3339    284.78869   -286.03085   0.98484152       0.0135 
+ 1974000    7144.4712   -4010.2493     4.202446   -3337.3852    308.70015   -640.54428   0.98076964        0.013 
+ 1975000    7148.2725   -4012.0634     6.973561   -3357.0043     299.2008    1314.6211    1.0226074       0.0125 
+ 1976000    7152.0811   -4016.7277    5.2282066   -3337.5294    311.15094   -469.17172    0.9889535        0.012 
+ 1977000    7155.9609   -3986.3936     6.206858   -3321.1877    304.23925    260.39339   0.99632038       0.0115 
+ 1978000    7159.7329   -3970.1758    5.0332181   -3270.1684    320.84787    77.276922   0.99428281        0.011 
+ 1979000    7163.4617   -4022.3208    7.2301956   -3359.8293    302.51367    1084.4417    1.0077563       0.0105 
+ 1980000    7167.2351   -4034.1558    4.6985175   -3359.1777    309.44711   -196.66321    1.0036778         0.01 
+ 1981000    7170.5274   -4055.6448    7.3968622   -3409.8283    294.73839    1358.0675    1.0221104       0.0095 
+ 1982000    7172.8602   -3999.0441    6.4455169   -3335.3566    303.42805    448.29425   0.99095362        0.009 
+ 1983000    7176.4954   -4038.6436    5.9277595    -3400.676      291.793   -1402.0315   0.98025159       0.0085 
+ 1984000    7180.2903   -4054.0904    8.0853945   -3437.5216    280.91778   -1214.9633   0.98589835        0.008 
+ 1985000     7183.983   -4003.3987    5.9630175   -3344.4538     301.4613    155.49434   0.98020891       0.0075 
+ 1986000    7187.7402   -4041.4975    9.5056503   -3385.4137    298.50494    426.60378   0.99304251        0.007 
+ 1987000    7191.4561    -4016.229    7.3091553   -3354.9812    301.90303    -179.3926   0.98598695       0.0065 
+ 1988000    7195.1064   -3988.0399    4.7638465   -3318.8023    306.76674     125.7244    1.0012801        0.006 
+ 1989000    7198.9081   -4005.9768    6.2087747   -3360.9281    294.93239     1996.067    1.0027823       0.0055 
+ 1990000    7202.7878   -4011.0469    8.9835278   -3331.0508     309.7855   -972.18996   0.98991719        0.005 
+ 1991000    7206.5063   -3998.7203    4.6500638   -3352.2246     296.3201    9.4277522    0.9933778       0.0045 
+ 1992000    7210.2449   -4041.8832    6.6023085    -3409.058    289.10755    1218.4623    1.0001591        0.004 
+ 1993000    7213.9565   -4009.3898    7.3697024   -3327.6271    311.34618    267.47949   0.99672057       0.0035 
+ 1994000    7217.7446   -3955.4756    5.5263005   -3264.9614    316.23746    -86.19502   0.95596396        0.003 
+ 1995000    7221.4697   -3995.2363     5.124618   -3362.0621    289.95083    402.57979   0.97545872       0.0025 
+ 1996000    7224.5415   -3953.2279    6.6119006   -3301.9958    297.60099    405.73579   0.96939366        0.002 
+ 1997000     7228.231   -4013.2662    4.4536363   -3358.6664    300.15214    348.84824   0.97989257       0.0015 
+ 1998000     7232.026   -4012.6354    5.3316746   -3380.3827    289.42982   -939.14924   0.99583563        0.001 
+ 1999000    7235.8583   -3986.5517    6.6958236   -3332.7588    298.74448    120.77807     0.981749       0.0005 
+ 2000000    7239.6613   -4063.1928    3.3143919   -3404.9216    302.37304      198.559   0.99327378            0 
+Loop time of 7239.66 on 12 procs for 2000000 steps with 1090 atoms
+
+Performance: 23.869 ns/day, 1.006 hours/ns, 276.256 timesteps/s
+93.3% CPU use with 12 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 2736.2     | 2990.7     | 3218.1     | 240.2 | 41.31
+Bond    | 3.5925     | 5.7826     | 8.1799     |  59.3 |  0.08
+Kspace  | 1884.3     | 2117       | 2375       | 290.0 | 29.24
+Neigh   | 216.88     | 217.4      | 217.79     |   2.2 |  3.00
+Comm    | 567.48     | 635.12     | 734.17     | 262.4 |  8.77
+Output  | 0.18475    | 0.18876    | 0.22699    |   2.7 |  0.00
+Modify  | 761.29     | 1047.9     | 1211.4     | 573.2 | 14.47
+Other   |            | 225.6      |            |       |  3.12
+
+Nlocal:        90.8333 ave          98 max          78 min
+Histogram: 1 0 0 0 1 3 2 0 3 2
+Nghost:        3797.08 ave        3883 max        3731 min
+Histogram: 3 1 0 2 0 2 1 1 1 1
+Neighs:        32438.1 ave       35537 max       27061 min
+Histogram: 1 0 0 0 2 1 2 4 0 2
+
+Total # of neighbors = 389257
+Ave neighs/atom = 357.11651
+Ave special neighs/atom = 2.0587156
+Neighbor list builds = 84242
+Dangerous builds = 0
+
+write_data data.*.lmp
+System init for write_data ...
+PPPM initialization ...
+  using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339)
+  G vector (1/distance) = 0.30758646
+  grid = 20 20 20
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.002595432
+  estimated relative force accuracy = 7.8160663e-06
+  using double precision FFTW3
+  3d grid and FFT values/proc = 4046 800
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12
+  ghost atom cutoff = 12
+  binsize = 6, bins = 4 4 4
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair lj/cut/coul/long, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (2) pair lj/cut/coul/long/soft, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (3) neighbor class addition, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Total wall time: 2:13:48
diff --git a/examples/USER/fep/CC-CO/fep10/log.lammps b/examples/USER/fep/CC-CO/fep10/log.lammps
deleted file mode 100644
index 28fc66b803..0000000000
--- a/examples/USER/fep/CC-CO/fep10/log.lammps
+++ /dev/null
@@ -1,6321 +0,0 @@
-LAMMPS (12 Apr 2014)
-# created by fftool
-
-units real
-boundary p p p
-
-atom_style full
-bond_style harmonic
-angle_style harmonic
-dihedral_style opls
-special_bonds lj/coul 0.0 0.0 0.5
-
-read_data data.1.lmp
-  orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438)
-  1 by 2 by 3 MPI processor grid
-  reading atoms ...
-  1090 atoms
-  scanning bonds ...
-  1 = max bonds/atom
-  scanning angles ...
-  10 = max angles/atom
-  scanning dihedrals ...
-  12 = max dihedrals/atom
-  reading bonds ...
-  729 bonds
-  reading angles ...
-  377 angles
-  reading dihedrals ...
-  16 dihedrals
-  5 = max # of 1-2 neighbors
-  4 = max # of 1-3 neighbors
-  8 = max # of 1-4 neighbors
-  9 = max # of special neighbors
-# read_restart restart.*.lmp
-# reset_timestep 0
-
-pair_style hybrid lj/cut/coul/long 10.0 10.0   lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
-pair_modify tail no
-kspace_style pppm 1.0e-4
-
-pair_coeff    1    1  none  # CO-C CO-C
-pair_coeff    1    2  none  # CO-C CD-
-pair_coeff    1    3  none  # CO-C HD-
-pair_coeff    1    4  none  # CO-C H1-H
-pair_coeff    1    5  none  # CO-C OH-D
-pair_coeff    1    6  none  # CO-C HO-D
-pair_coeff    1    7  lj/cut/coul/long    0.0000   1.0000  # CO-C Hw
-pair_coeff    1    8  lj/cut/coul/long    0.1013   3.3286  # CO-C Ow
-pair_coeff    2    2  none  # CD- CD-
-pair_coeff    2    3  none  # CD- HD-
-pair_coeff    2    4  none  # CD- H1-H
-pair_coeff    2    5  none  # CD- OH-D
-pair_coeff    2    6  none  # CD- HO-D
-pair_coeff    2    7  lj/cut/coul/long/soft    0.0000   1.0000  0.0  # CD- Hw
-pair_coeff    2    8  lj/cut/coul/long/soft    0.1013   3.3286  0.0  # CD- Ow
-pair_coeff    3    3  none  # HD- HD-
-pair_coeff    3    4  lj/cut/coul/long/soft    0.0300   2.5000  0.0  # HD- H1-H
-pair_coeff    3    5  none  # HD- OH-D
-pair_coeff    3    6  none  # HD- HO-D
-pair_coeff    3    7  lj/cut/coul/long/soft    0.0000   1.0000  0.0  # HD- Hw
-pair_coeff    3    8  lj/cut/coul/long/soft    0.0683   2.8131  0.0  # HD- Ow
-pair_coeff    4    4  none  # H1-H H1-H
-pair_coeff    4    5  none  # H1-H OH-D
-pair_coeff    4    6  lj/cut/coul/long/soft    0.0000   1.0000  1.0 # H1-H HO-D
-pair_coeff    4    7  lj/cut/coul/long    0.0000   1.0000  # H1-H Hw
-pair_coeff    4    8  lj/cut/coul/long    0.0683   2.8131  # H1-H Ow
-pair_coeff    5    5  none  # OH-D OH-D
-pair_coeff    5    6  none  # OH-D HO-D
-pair_coeff    5    7  lj/cut/coul/long/soft    0.0000   1.0000  1.0  # OH-D Hw
-pair_coeff    5    8  lj/cut/coul/long/soft    0.1625   3.1427  1.0  # OH-D Ow
-pair_coeff    6    6  none  # HO-D HO-D
-pair_coeff    6    7  lj/cut/coul/long/soft    0.0000   1.0000  1.0  # HO-D Hw
-pair_coeff    6    8  lj/cut/coul/long/soft    0.0000   1.7792  1.0  # HO-D Ow
-pair_coeff    7    7  lj/cut/coul/long    0.0000   1.0000  # Hw Hw
-pair_coeff    7    8  lj/cut/coul/long    0.0000   1.0000  # Hw Ow
-pair_coeff    8    8  lj/cut/coul/long    0.1554   3.1655  # Ow Ow
-
-variable nsteps equal 2500000
-variable nprint equal ${nsteps}/500
-variable nprint equal 2500000/500
-variable ndump equal ${nsteps}/100
-variable ndump equal 2500000/100
-# variable nrestart equal ${nsteps}/10
-
-variable temp equal 300.0
-variable press equal 1.0
-
-neighbor 2.0 bin
-
-timestep 2.0
-
-velocity all create ${temp} 12345
-velocity all create 300 12345
-
-thermo_style multi
-thermo ${nprint}
-thermo 5000
-
-fix fSHAKE all shake 0.0001 20 ${nprint} b 2 4 5 a 6
-fix fSHAKE all shake 0.0001 20 5000 b 2 4 5 a 6
-  1 = # of size 2 clusters
-  0 = # of size 3 clusters
-  2 = # of size 4 clusters
-  360 = # of frozen angles
-
-fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500
-fix fNPT all npt temp 300 ${temp} 100 iso ${press} ${press} 500
-fix fNPT all npt temp 300 300 100 iso ${press} ${press} 500
-fix fNPT all npt temp 300 300 100 iso 1 ${press} 500
-fix fNPT all npt temp 300 300 100 iso 1 1 500
-
-run 250000
-PPPM initialization ...
-  G vector (1/distance) = 0.270213
-  grid = 15 15 15
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.0169285
-  estimated relative force accuracy = 5.09797e-05
-  using double precision FFTs
-  3d grid and FFT values/proc = 3696 675
-SHAKE stats (type/ave/delta) on step 0
-  2 1.09 4.99625e-06
-  4 0.945001 0
-  5 1 1.58341e-05
-  6 109.47 0.0012593
-Memory usage per processor = 8.7571 Mbytes
----------------- Step        0 ----- CPU =      0.0000 (sec) ----------------
-TotEng   =       707.2365 KinEng   =       973.8306 Temp     =       449.5872 
-PotEng   =      -266.5942 E_bond   =         0.0000 E_angle  =         0.3094 
-E_dihed  =         0.0001 E_impro  =         0.0000 E_vdwl   =      -192.3381 
-E_coul   =     19401.7505 E_long   =    -19476.3160 Press    =      2836.9382 
-Volume   =     19438.0383 
-SHAKE stats (type/ave/delta) on step 5000
-  2 1.09004 1.14114e-07
-  4 0.945034 0
-  5 1.00004 4.56853e-06
-  6 109.47 0.000374186
----------------- Step     5000 ----- CPU =     16.8515 (sec) ----------------
-TotEng   =     -3370.5433 KinEng   =       681.7651 Temp     =       314.7496 
-PotEng   =     -4052.3083 E_bond   =         0.0580 E_angle  =         1.9392 
-E_dihed  =         0.9375 E_impro  =         0.0000 E_vdwl   =       774.2160 
-E_coul   =     14848.6798 E_long   =    -19678.1389 Press    =       238.7204 
-Volume   =     10912.0286 
-SHAKE stats (type/ave/delta) on step 10000
-  2 1.09001 1.37824e-06
-  4 0.945008 0
-  5 1.00001 5.50137e-06
-  6 109.47 0.000541084
----------------- Step    10000 ----- CPU =     34.6062 (sec) ----------------
-TotEng   =     -3353.6198 KinEng   =       665.2337 Temp     =       307.1176 
-PotEng   =     -4018.8535 E_bond   =         0.7572 E_angle  =         2.1829 
-E_dihed  =         2.4095 E_impro  =         0.0000 E_vdwl   =       795.8629 
-E_coul   =     14859.5486 E_long   =    -19679.6146 Press    =       877.3928 
-Volume   =     10808.1035 
-SHAKE stats (type/ave/delta) on step 15000
-  2 1.09004 2.04066e-06
-  4 0.945034 0
-  5 1.00004 7.55143e-06
-  6 109.47 0.00056449
----------------- Step    15000 ----- CPU =     51.9905 (sec) ----------------
-TotEng   =     -3370.0796 KinEng   =       658.0987 Temp     =       303.8236 
-PotEng   =     -4028.1784 E_bond   =         0.3944 E_angle  =         1.5020 
-E_dihed  =         0.2649 E_impro  =         0.0000 E_vdwl   =       766.9618 
-E_coul   =     14881.9880 E_long   =    -19679.2895 Press    =       167.1445 
-Volume   =     10924.5987 
-SHAKE stats (type/ave/delta) on step 20000
-  2 1.08997 1.17664e-07
-  4 0.944976 0
-  5 0.999976 4.90604e-06
-  6 109.47 0.000396653
----------------- Step    20000 ----- CPU =     69.3807 (sec) ----------------
-TotEng   =     -3401.0695 KinEng   =       623.3932 Temp     =       287.8011 
-PotEng   =     -4024.4627 E_bond   =         0.2185 E_angle  =         3.5054 
-E_dihed  =         0.0830 E_impro  =         0.0000 E_vdwl   =       748.2341 
-E_coul   =     14902.0667 E_long   =    -19678.5704 Press    =      -524.4047 
-Volume   =     11134.1884 
-SHAKE stats (type/ave/delta) on step 25000
-  2 1.09007 3.25829e-07
-  4 0.945061 0
-  5 1.00007 5.56446e-06
-  6 109.47 0.000403311
----------------- Step    25000 ----- CPU =     86.8406 (sec) ----------------
-TotEng   =     -3330.5598 KinEng   =       657.7085 Temp     =       303.6434 
-PotEng   =     -3988.2683 E_bond   =         0.1684 E_angle  =         1.5001 
-E_dihed  =         0.7703 E_impro  =         0.0000 E_vdwl   =       758.2467 
-E_coul   =     14930.0586 E_long   =    -19679.0123 Press    =       235.5551 
-Volume   =     10909.6977 
-SHAKE stats (type/ave/delta) on step 30000
-  2 1.09005 5.07508e-07
-  4 0.945047 0
-  5 1.00005 6.3311e-06
-  6 109.47 0.000580825
----------------- Step    30000 ----- CPU =    104.0944 (sec) ----------------
-TotEng   =     -3361.2586 KinEng   =       685.7544 Temp     =       316.5913 
-PotEng   =     -4047.0129 E_bond   =         1.1723 E_angle  =         2.7444 
-E_dihed  =         0.9695 E_impro  =         0.0000 E_vdwl   =       722.3287 
-E_coul   =     14903.8865 E_long   =    -19678.1144 Press    =      -771.0808 
-Volume   =     10977.6640 
-SHAKE stats (type/ave/delta) on step 35000
-  2 1.08995 3.077e-06
-  4 0.944951 0
-  5 0.99995 1.92791e-05
-  6 109.47 0.00167988
----------------- Step    35000 ----- CPU =    121.5208 (sec) ----------------
-TotEng   =     -3405.6938 KinEng   =       676.9836 Temp     =       312.5421 
-PotEng   =     -4082.6774 E_bond   =         0.3970 E_angle  =         3.6982 
-E_dihed  =         0.1596 E_impro  =         0.0000 E_vdwl   =       770.8501 
-E_coul   =     14818.3915 E_long   =    -19676.1738 Press    =      -565.7203 
-Volume   =     11128.4329 
-SHAKE stats (type/ave/delta) on step 40000
-  2 1.09005 1.69232e-07
-  4 0.945045 0
-  5 1.00005 4.55912e-06
-  6 109.47 0.000448454
----------------- Step    40000 ----- CPU =    138.8818 (sec) ----------------
-TotEng   =     -3436.3604 KinEng   =       642.0759 Temp     =       296.4263 
-PotEng   =     -4078.4362 E_bond   =         0.0920 E_angle  =         2.5422 
-E_dihed  =         0.2410 E_impro  =         0.0000 E_vdwl   =       810.5892 
-E_coul   =     14786.3204 E_long   =    -19678.2211 Press    =       529.1474 
-Volume   =     10888.8417 
-SHAKE stats (type/ave/delta) on step 45000
-  2 1.08987 3.62556e-06
-  4 0.944885 0
-  5 0.999879 1.17496e-05
-  6 109.47 0.0014101
----------------- Step    45000 ----- CPU =    156.6054 (sec) ----------------
-TotEng   =     -3416.3816 KinEng   =       635.7347 Temp     =       293.4988 
-PotEng   =     -4052.1163 E_bond   =         0.2405 E_angle  =         3.9894 
-E_dihed  =         0.7364 E_impro  =         0.0000 E_vdwl   =       849.6695 
-E_coul   =     14771.5891 E_long   =    -19678.3412 Press    =      1457.7171 
-Volume   =     10940.4680 
-SHAKE stats (type/ave/delta) on step 50000
-  2 1.08993 1.62991e-06
-  4 0.944937 0
-  5 0.999934 7.55404e-06
-  6 109.47 0.000657302
----------------- Step    50000 ----- CPU =    174.1967 (sec) ----------------
-TotEng   =     -3380.3963 KinEng   =       659.9989 Temp     =       304.7009 
-PotEng   =     -4040.3952 E_bond   =         0.4936 E_angle  =         5.7515 
-E_dihed  =         0.1752 E_impro  =         0.0000 E_vdwl   =       780.9137 
-E_coul   =     14850.8056 E_long   =    -19678.5349 Press    =       402.7908 
-Volume   =     10892.6818 
-SHAKE stats (type/ave/delta) on step 55000
-  2 1.09001 4.71298e-07
-  4 0.945008 0
-  5 1.00001 5.18491e-06
-  6 109.47 0.000575356
----------------- Step    55000 ----- CPU =    191.9257 (sec) ----------------
-TotEng   =     -3326.1940 KinEng   =       672.5077 Temp     =       310.4758 
-PotEng   =     -3998.7017 E_bond   =         0.5501 E_angle  =         4.3579 
-E_dihed  =         0.3021 E_impro  =         0.0000 E_vdwl   =       771.9676 
-E_coul   =     14903.2938 E_long   =    -19679.1731 Press    =       516.9554 
-Volume   =     10822.4659 
-SHAKE stats (type/ave/delta) on step 60000
-  2 1.08988 6.17482e-07
-  4 0.944901 0
-  5 0.999894 4.42888e-06
-  6 109.47 0.000491596
----------------- Step    60000 ----- CPU =    209.2826 (sec) ----------------
-TotEng   =     -3353.1872 KinEng   =       691.6196 Temp     =       319.2991 
-PotEng   =     -4044.8068 E_bond   =         0.3393 E_angle  =         2.3943 
-E_dihed  =         0.0470 E_impro  =         0.0000 E_vdwl   =       751.1859 
-E_coul   =     14879.9458 E_long   =    -19678.7192 Press    =      -512.3628 
-Volume   =     11040.3273 
-SHAKE stats (type/ave/delta) on step 65000
-  2 1.09016 1.11793e-06
-  4 0.945139 0
-  5 1.00015 4.97862e-06
-  6 109.47 0.000419115
----------------- Step    65000 ----- CPU =    226.6712 (sec) ----------------
-TotEng   =     -3332.8908 KinEng   =       661.0783 Temp     =       305.1992 
-PotEng   =     -3993.9691 E_bond   =         0.7158 E_angle  =         4.0135 
-E_dihed  =         2.1156 E_impro  =         0.0000 E_vdwl   =       742.7205 
-E_coul   =     14935.2639 E_long   =    -19678.7983 Press    =       108.9533 
-Volume   =     10914.8178 
-SHAKE stats (type/ave/delta) on step 70000
-  2 1.09002 1.74316e-06
-  4 0.945019 0
-  5 1.00002 6.9477e-06
-  6 109.47 0.00065268
----------------- Step    70000 ----- CPU =    244.2525 (sec) ----------------
-TotEng   =     -3392.9056 KinEng   =       639.1123 Temp     =       295.0582 
-PotEng   =     -4032.0179 E_bond   =         1.0680 E_angle  =         3.8199 
-E_dihed  =         0.6039 E_impro  =         0.0000 E_vdwl   =       742.3744 
-E_coul   =     14899.8491 E_long   =    -19679.7331 Press    =      -537.0674 
-Volume   =     10970.0037 
-SHAKE stats (type/ave/delta) on step 75000
-  2 1.08997 1.45274e-06
-  4 0.944974 0
-  5 0.999973 6.99604e-06
-  6 109.47 0.000769632
----------------- Step    75000 ----- CPU =    262.0329 (sec) ----------------
-TotEng   =     -3410.2013 KinEng   =       647.9139 Temp     =       299.1216 
-PotEng   =     -4058.1152 E_bond   =         0.4350 E_angle  =         5.3221 
-E_dihed  =         0.5104 E_impro  =         0.0000 E_vdwl   =       737.2997 
-E_coul   =     14878.4904 E_long   =    -19680.1728 Press    =      -914.2473 
-Volume   =     10870.3732 
-SHAKE stats (type/ave/delta) on step 80000
-  2 1.09023 9.66104e-07
-  4 0.945201 0
-  5 1.00021 4.42375e-06
-  6 109.47 0.000500809
----------------- Step    80000 ----- CPU =    280.1114 (sec) ----------------
-TotEng   =     -3346.0921 KinEng   =       640.5121 Temp     =       295.7044 
-PotEng   =     -3986.6043 E_bond   =         0.1080 E_angle  =         3.9074 
-E_dihed  =         0.0696 E_impro  =         0.0000 E_vdwl   =       792.1240 
-E_coul   =     14896.8474 E_long   =    -19679.6607 Press    =       580.8765 
-Volume   =     11142.0237 
-SHAKE stats (type/ave/delta) on step 85000
-  2 1.09001 1.50957e-06
-  4 0.94501 0
-  5 1.00001 7.61529e-06
-  6 109.47 0.000574453
----------------- Step    85000 ----- CPU =    297.8024 (sec) ----------------
-TotEng   =     -3369.6487 KinEng   =       653.3392 Temp     =       301.6263 
-PotEng   =     -4022.9878 E_bond   =         0.0231 E_angle  =         3.9558 
-E_dihed  =         0.6488 E_impro  =         0.0000 E_vdwl   =       793.7442 
-E_coul   =     14859.8728 E_long   =    -19681.2325 Press    =       265.3427 
-Volume   =     11073.3519 
-SHAKE stats (type/ave/delta) on step 90000
-  2 1.08993 1.1874e-06
-  4 0.944938 0
-  5 0.999935 9.454e-06
-  6 109.47 0.00108997
----------------- Step    90000 ----- CPU =    315.5272 (sec) ----------------
-TotEng   =     -3387.0203 KinEng   =       643.0867 Temp     =       296.8930 
-PotEng   =     -4030.1070 E_bond   =         0.6538 E_angle  =         2.8844 
-E_dihed  =         0.0780 E_impro  =         0.0000 E_vdwl   =       782.1617 
-E_coul   =     14862.0302 E_long   =    -19677.9150 Press    =       394.3187 
-Volume   =     10851.2465 
-SHAKE stats (type/ave/delta) on step 95000
-  2 1.09019 3.65275e-06
-  4 0.945162 0
-  5 1.00017 1.24164e-05
-  6 109.47 0.00108946
----------------- Step    95000 ----- CPU =    333.3890 (sec) ----------------
-TotEng   =     -3405.3808 KinEng   =       621.7656 Temp     =       287.0497 
-PotEng   =     -4027.1463 E_bond   =         0.7041 E_angle  =         4.0469 
-E_dihed  =         1.0214 E_impro  =         0.0000 E_vdwl   =       699.5093 
-E_coul   =     14945.7400 E_long   =    -19678.1680 Press    =     -1640.3518 
-Volume   =     11098.4795 
-SHAKE stats (type/ave/delta) on step 100000
-  2 1.09002 2.87564e-06
-  4 0.945019 0
-  5 1.00002 1.06407e-05
-  6 109.47 0.000741985
----------------- Step   100000 ----- CPU =    351.5885 (sec) ----------------
-TotEng   =     -3317.6701 KinEng   =       662.3375 Temp     =       305.7805 
-PotEng   =     -3980.0076 E_bond   =         0.3498 E_angle  =         5.3440 
-E_dihed  =         1.3028 E_impro  =         0.0000 E_vdwl   =       771.6363 
-E_coul   =     14919.0201 E_long   =    -19677.6607 Press    =       204.1576 
-Volume   =     11213.7083 
-SHAKE stats (type/ave/delta) on step 105000
-  2 1.08988 6.8305e-07
-  4 0.944898 0
-  5 0.999893 3.89379e-06
-  6 109.47 0.000430874
----------------- Step   105000 ----- CPU =    369.7925 (sec) ----------------
-TotEng   =     -3400.9329 KinEng   =       679.2503 Temp     =       313.5886 
-PotEng   =     -4080.1832 E_bond   =         0.0554 E_angle  =         2.9049 
-E_dihed  =         0.6487 E_impro  =         0.0000 E_vdwl   =       753.6910 
-E_coul   =     14842.7393 E_long   =    -19680.2224 Press    =      -424.5376 
-Volume   =     10823.8496 
-SHAKE stats (type/ave/delta) on step 110000
-  2 1.08991 6.42315e-07
-  4 0.944923 0
-  5 0.99992 5.1481e-06
-  6 109.47 0.000387394
----------------- Step   110000 ----- CPU =    387.5451 (sec) ----------------
-TotEng   =     -3415.5543 KinEng   =       659.2765 Temp     =       304.3674 
-PotEng   =     -4074.8308 E_bond   =         0.3955 E_angle  =         4.4507 
-E_dihed  =         1.0002 E_impro  =         0.0000 E_vdwl   =       793.0155 
-E_coul   =     14805.8938 E_long   =    -19679.5865 Press    =       522.8773 
-Volume   =     10733.2968 
-SHAKE stats (type/ave/delta) on step 115000
-  2 1.08994 1.62461e-06
-  4 0.944949 0
-  5 0.999948 3.99798e-06
-  6 109.47 0.000382443
----------------- Step   115000 ----- CPU =    405.2746 (sec) ----------------
-TotEng   =     -3365.4275 KinEng   =       659.1566 Temp     =       304.3120 
-PotEng   =     -4024.5841 E_bond   =         0.8271 E_angle  =         5.1121 
-E_dihed  =         0.2809 E_impro  =         0.0000 E_vdwl   =       724.2248 
-E_coul   =     14925.4846 E_long   =    -19680.5137 Press    =      -230.9639 
-Volume   =     10667.8894 
-SHAKE stats (type/ave/delta) on step 120000
-  2 1.0899 2.41089e-06
-  4 0.94491 0
-  5 0.999904 6.1217e-06
-  6 109.47 0.000575643
----------------- Step   120000 ----- CPU =    423.6108 (sec) ----------------
-TotEng   =     -3333.5945 KinEng   =       641.7605 Temp     =       296.2808 
-PotEng   =     -3975.3550 E_bond   =         0.3130 E_angle  =         3.5134 
-E_dihed  =         0.2318 E_impro  =         0.0000 E_vdwl   =       768.4836 
-E_coul   =     14931.2606 E_long   =    -19679.1574 Press    =         2.5714 
-Volume   =     11284.7739 
-SHAKE stats (type/ave/delta) on step 125000
-  2 1.08994 9.26425e-07
-  4 0.944952 0
-  5 0.99995 4.24635e-06
-  6 109.47 0.000452096
----------------- Step   125000 ----- CPU =    441.4584 (sec) ----------------
-TotEng   =     -3398.8582 KinEng   =       649.1728 Temp     =       299.7028 
-PotEng   =     -4048.0310 E_bond   =         0.4903 E_angle  =         2.6877 
-E_dihed  =         1.9020 E_impro  =         0.0000 E_vdwl   =       783.9751 
-E_coul   =     14842.0943 E_long   =    -19679.1804 Press    =       124.3555 
-Volume   =     10975.4799 
-SHAKE stats (type/ave/delta) on step 130000
-  2 1.09009 1.3303e-06
-  4 0.94508 0
-  5 1.00008 7.41383e-06
-  6 109.47 0.000628994
----------------- Step   130000 ----- CPU =    459.9745 (sec) ----------------
-TotEng   =     -3361.5977 KinEng   =       663.2104 Temp     =       306.1835 
-PotEng   =     -4024.8081 E_bond   =         0.0522 E_angle  =         1.5357 
-E_dihed  =         0.1103 E_impro  =         0.0000 E_vdwl   =       767.8264 
-E_coul   =     14887.1415 E_long   =    -19681.4741 Press    =       -95.8835 
-Volume   =     11162.2650 
-SHAKE stats (type/ave/delta) on step 135000
-  2 1.09004 1.36592e-06
-  4 0.945032 0
-  5 1.00004 5.89874e-06
-  6 109.47 0.000616657
----------------- Step   135000 ----- CPU =    477.8858 (sec) ----------------
-TotEng   =     -3353.7720 KinEng   =       701.5467 Temp     =       323.8822 
-PotEng   =     -4055.3187 E_bond   =         0.3483 E_angle  =         6.2627 
-E_dihed  =         0.1317 E_impro  =         0.0000 E_vdwl   =       793.0862 
-E_coul   =     14824.8835 E_long   =    -19680.0311 Press    =       299.8792 
-Volume   =     10889.3448 
-SHAKE stats (type/ave/delta) on step 140000
-  2 1.08998 3.57472e-07
-  4 0.944984 0
-  5 0.999984 4.62048e-06
-  6 109.47 0.0004024
----------------- Step   140000 ----- CPU =    495.6970 (sec) ----------------
-TotEng   =     -3376.9494 KinEng   =       665.6295 Temp     =       307.3003 
-PotEng   =     -4042.5789 E_bond   =         1.7326 E_angle  =         5.6703 
-E_dihed  =         0.3621 E_impro  =         0.0000 E_vdwl   =       748.2435 
-E_coul   =     14881.0767 E_long   =    -19679.6641 Press    =      -894.2090 
-Volume   =     11081.5091 
-SHAKE stats (type/ave/delta) on step 145000
-  2 1.09001 1.83552e-07
-  4 0.945005 0
-  5 1.00001 4.21105e-06
-  6 109.47 0.000379035
----------------- Step   145000 ----- CPU =    513.2649 (sec) ----------------
-TotEng   =     -3444.2276 KinEng   =       617.4227 Temp     =       285.0448 
-PotEng   =     -4061.6503 E_bond   =         0.1431 E_angle  =         4.2950 
-E_dihed  =         2.2080 E_impro  =         0.0000 E_vdwl   =       737.6653 
-E_coul   =     14872.9891 E_long   =    -19678.9508 Press    =     -1116.4856 
-Volume   =     11039.2753 
-SHAKE stats (type/ave/delta) on step 150000
-  2 1.08994 1.62933e-06
-  4 0.944945 0
-  5 0.999941 5.20956e-06
-  6 109.47 0.000515707
----------------- Step   150000 ----- CPU =    530.5283 (sec) ----------------
-TotEng   =     -3357.0067 KinEng   =       667.0218 Temp     =       307.9431 
-PotEng   =     -4024.0285 E_bond   =         0.7096 E_angle  =         2.1300 
-E_dihed  =         0.9500 E_impro  =         0.0000 E_vdwl   =       774.3203 
-E_coul   =     14875.2029 E_long   =    -19677.3413 Press    =      -152.7906 
-Volume   =     11168.3433 
-SHAKE stats (type/ave/delta) on step 155000
-  2 1.09 3.46282e-06
-  4 0.945002 0
-  5 1 1.19795e-05
-  6 109.47 0.00111156
----------------- Step   155000 ----- CPU =    547.5846 (sec) ----------------
-TotEng   =     -3412.5057 KinEng   =       606.6542 Temp     =       280.0733 
-PotEng   =     -4019.1599 E_bond   =         0.6208 E_angle  =         4.7396 
-E_dihed  =         0.1950 E_impro  =         0.0000 E_vdwl   =       762.0778 
-E_coul   =     14891.9248 E_long   =    -19678.7179 Press    =      -206.7397 
-Volume   =     10872.3250 
-SHAKE stats (type/ave/delta) on step 160000
-  2 1.09012 3.57265e-06
-  4 0.945103 0
-  5 1.00011 9.07035e-06
-  6 109.47 0.000727621
----------------- Step   160000 ----- CPU =    564.6097 (sec) ----------------
-TotEng   =     -3442.3200 KinEng   =       654.7367 Temp     =       302.2715 
-PotEng   =     -4097.0567 E_bond   =         1.1854 E_angle  =         6.7271 
-E_dihed  =         0.2155 E_impro  =         0.0000 E_vdwl   =       813.9756 
-E_coul   =     14760.6780 E_long   =    -19679.8383 Press    =       518.7008 
-Volume   =     10900.1262 
-SHAKE stats (type/ave/delta) on step 165000
-  2 1.09014 1.10871e-06
-  4 0.945119 0
-  5 1.00013 5.5195e-06
-  6 109.47 0.000496
----------------- Step   165000 ----- CPU =    581.5044 (sec) ----------------
-TotEng   =     -3447.9083 KinEng   =       628.6902 Temp     =       290.2466 
-PotEng   =     -4076.5984 E_bond   =         2.8230 E_angle  =         7.7679 
-E_dihed  =         0.6893 E_impro  =         0.0000 E_vdwl   =       796.0285 
-E_coul   =     14796.4053 E_long   =    -19680.3125 Press    =       474.1089 
-Volume   =     10633.4686 
-SHAKE stats (type/ave/delta) on step 170000
-  2 1.09002 7.95576e-06
-  4 0.94502 0
-  5 1.00002 9.42363e-06
-  6 109.47 0.000882401
----------------- Step   170000 ----- CPU =    598.4591 (sec) ----------------
-TotEng   =     -3362.2620 KinEng   =       650.8056 Temp     =       300.4566 
-PotEng   =     -4013.0676 E_bond   =         1.1295 E_angle  =         6.0918 
-E_dihed  =         0.5802 E_impro  =         0.0000 E_vdwl   =       790.1608 
-E_coul   =     14865.2425 E_long   =    -19676.2724 Press    =       454.1547 
-Volume   =     11039.6944 
-SHAKE stats (type/ave/delta) on step 175000
-  2 1.08991 1.80775e-06
-  4 0.944922 0
-  5 0.999915 1.05523e-05
-  6 109.47 0.000855367
----------------- Step   175000 ----- CPU =    615.4065 (sec) ----------------
-TotEng   =     -3415.5327 KinEng   =       617.5998 Temp     =       285.1265 
-PotEng   =     -4033.1325 E_bond   =         0.7719 E_angle  =         6.6885 
-E_dihed  =         0.0885 E_impro  =         0.0000 E_vdwl   =       772.7911 
-E_coul   =     14867.5204 E_long   =    -19680.9930 Press    =       185.2958 
-Volume   =     10873.7788 
-SHAKE stats (type/ave/delta) on step 180000
-  2 1.09005 1.02449e-06
-  4 0.945041 0
-  5 1.00004 6.72001e-06
-  6 109.47 0.000532649
----------------- Step   180000 ----- CPU =    631.9396 (sec) ----------------
-TotEng   =     -3405.4634 KinEng   =       629.5510 Temp     =       290.6440 
-PotEng   =     -4035.0144 E_bond   =         0.4549 E_angle  =         3.8585 
-E_dihed  =         0.0783 E_impro  =         0.0000 E_vdwl   =       754.8693 
-E_coul   =     14885.4338 E_long   =    -19679.7091 Press    =       -45.7710 
-Volume   =     10930.3090 
-SHAKE stats (type/ave/delta) on step 185000
-  2 1.08999 1.61792e-07
-  4 0.944993 0
-  5 0.999994 3.95247e-06
-  6 109.47 0.000374766
----------------- Step   185000 ----- CPU =    648.6382 (sec) ----------------
-TotEng   =     -3366.8262 KinEng   =       680.7642 Temp     =       314.2875 
-PotEng   =     -4047.5903 E_bond   =         0.0888 E_angle  =         3.6315 
-E_dihed  =         0.9745 E_impro  =         0.0000 E_vdwl   =       725.5970 
-E_coul   =     14899.7246 E_long   =    -19677.6067 Press    =      -910.5542 
-Volume   =     11034.6726 
-SHAKE stats (type/ave/delta) on step 190000
-  2 1.09002 4.83588e-07
-  4 0.945017 0
-  5 1.00002 4.63054e-06
-  6 109.47 0.000409906
----------------- Step   190000 ----- CPU =    665.6857 (sec) ----------------
-TotEng   =     -3408.8954 KinEng   =       647.2054 Temp     =       298.7945 
-PotEng   =     -4056.1008 E_bond   =         0.2091 E_angle  =         1.9409 
-E_dihed  =         0.0583 E_impro  =         0.0000 E_vdwl   =       818.0770 
-E_coul   =     14800.7001 E_long   =    -19677.0862 Press    =       899.6857 
-Volume   =     10882.5782 
-SHAKE stats (type/ave/delta) on step 195000
-  2 1.09004 3.30249e-06
-  4 0.945034 0
-  5 1.00004 1.36852e-05
-  6 109.47 0.00128049
----------------- Step   195000 ----- CPU =    682.7621 (sec) ----------------
-TotEng   =     -3387.2321 KinEng   =       644.6736 Temp     =       297.6256 
-PotEng   =     -4031.9057 E_bond   =         0.0523 E_angle  =         2.4400 
-E_dihed  =         0.6184 E_impro  =         0.0000 E_vdwl   =       800.9492 
-E_coul   =     14844.0924 E_long   =    -19680.0580 Press    =      1111.9497 
-Volume   =     10756.4549 
-SHAKE stats (type/ave/delta) on step 200000
-  2 1.0901 4.7709e-07
-  4 0.945086 0
-  5 1.00009 3.71314e-06
-  6 109.47 0.000412903
----------------- Step   200000 ----- CPU =    699.7505 (sec) ----------------
-TotEng   =     -3390.5204 KinEng   =       657.8433 Temp     =       303.7057 
-PotEng   =     -4048.3637 E_bond   =         0.3886 E_angle  =         2.5389 
-E_dihed  =         0.4860 E_impro  =         0.0000 E_vdwl   =       763.5441 
-E_coul   =     14862.3584 E_long   =    -19677.6797 Press    =      -260.1109 
-Volume   =     10883.9437 
-SHAKE stats (type/ave/delta) on step 205000
-  2 1.08992 2.75455e-08
-  4 0.944931 0
-  5 0.999927 4.1176e-06
-  6 109.47 0.000365185
----------------- Step   205000 ----- CPU =    716.9347 (sec) ----------------
-TotEng   =     -3405.4935 KinEng   =       638.0337 Temp     =       294.5602 
-PotEng   =     -4043.5272 E_bond   =         2.1666 E_angle  =         1.6117 
-E_dihed  =         0.4198 E_impro  =         0.0000 E_vdwl   =       765.0667 
-E_coul   =     14866.6868 E_long   =    -19679.4789 Press    =      -437.3268 
-Volume   =     11248.1408 
-SHAKE stats (type/ave/delta) on step 210000
-  2 1.08988 1.59261e-07
-  4 0.944893 0
-  5 0.999888 4.38502e-06
-  6 109.47 0.000377761
----------------- Step   210000 ----- CPU =    734.3528 (sec) ----------------
-TotEng   =     -3402.5641 KinEng   =       643.5148 Temp     =       297.0907 
-PotEng   =     -4046.0789 E_bond   =         0.0401 E_angle  =         3.9927 
-E_dihed  =         0.1975 E_impro  =         0.0000 E_vdwl   =       771.7917 
-E_coul   =     14860.3886 E_long   =    -19682.4894 Press    =       268.3055 
-Volume   =     10651.2015 
-SHAKE stats (type/ave/delta) on step 215000
-  2 1.08994 2.36753e-06
-  4 0.944952 0
-  5 0.99995 5.06539e-06
-  6 109.47 0.000495506
----------------- Step   215000 ----- CPU =    752.0683 (sec) ----------------
-TotEng   =     -3403.6871 KinEng   =       644.9038 Temp     =       297.7319 
-PotEng   =     -4048.5909 E_bond   =         0.0145 E_angle  =         2.9421 
-E_dihed  =         0.2275 E_impro  =         0.0000 E_vdwl   =       803.2648 
-E_coul   =     14824.1094 E_long   =    -19679.1491 Press    =       837.1510 
-Volume   =     10809.3395 
-SHAKE stats (type/ave/delta) on step 220000
-  2 1.09014 1.69177e-06
-  4 0.945121 0
-  5 1.00013 8.74973e-06
-  6 109.47 0.000510027
----------------- Step   220000 ----- CPU =    769.4198 (sec) ----------------
-TotEng   =     -3395.6248 KinEng   =       673.6868 Temp     =       311.0201 
-PotEng   =     -4069.3116 E_bond   =         0.2574 E_angle  =         4.8336 
-E_dihed  =         0.3540 E_impro  =         0.0000 E_vdwl   =       815.8232 
-E_coul   =     14789.8344 E_long   =    -19680.4142 Press    =       807.1278 
-Volume   =     10879.3886 
-SHAKE stats (type/ave/delta) on step 225000
-  2 1.09003 2.07385e-06
-  4 0.945027 0
-  5 1.00003 8.03965e-06
-  6 109.47 0.000749923
----------------- Step   225000 ----- CPU =    786.6281 (sec) ----------------
-TotEng   =     -3386.6100 KinEng   =       646.2776 Temp     =       298.3661 
-PotEng   =     -4032.8876 E_bond   =         0.3104 E_angle  =         4.4186 
-E_dihed  =         2.7428 E_impro  =         0.0000 E_vdwl   =       773.0465 
-E_coul   =     14866.9309 E_long   =    -19680.3368 Press    =      -275.7268 
-Volume   =     11036.7899 
-SHAKE stats (type/ave/delta) on step 230000
-  2 1.09 1.72393e-06
-  4 0.944995 0
-  5 0.999999 8.84518e-06
-  6 109.47 0.000648724
----------------- Step   230000 ----- CPU =    804.1231 (sec) ----------------
-TotEng   =     -3324.3877 KinEng   =       668.8828 Temp     =       308.8023 
-PotEng   =     -3993.2705 E_bond   =         0.7302 E_angle  =         6.3050 
-E_dihed  =         3.0362 E_impro  =         0.0000 E_vdwl   =       768.4122 
-E_coul   =     14906.6731 E_long   =    -19678.4272 Press    =       214.7781 
-Volume   =     10958.6237 
-SHAKE stats (type/ave/delta) on step 235000
-  2 1.09 6.35971e-07
-  4 0.944999 0
-  5 1 4.94025e-06
-  6 109.47 0.000437698
----------------- Step   235000 ----- CPU =    821.4407 (sec) ----------------
-TotEng   =     -3431.5096 KinEng   =       646.9155 Temp     =       298.6607 
-PotEng   =     -4078.4251 E_bond   =         0.2260 E_angle  =         2.4622 
-E_dihed  =         0.0859 E_impro  =         0.0000 E_vdwl   =       824.6293 
-E_coul   =     14774.4444 E_long   =    -19680.2730 Press    =       717.3011 
-Volume   =     10846.1257 
-SHAKE stats (type/ave/delta) on step 240000
-  2 1.09004 3.24862e-07
-  4 0.945036 9.99201e-16
-  5 1.00004 6.01158e-06
-  6 109.47 0.000443372
----------------- Step   240000 ----- CPU =    838.5922 (sec) ----------------
-TotEng   =     -3383.5206 KinEng   =       626.1945 Temp     =       289.0944 
-PotEng   =     -4009.7151 E_bond   =         0.6139 E_angle  =         1.9812 
-E_dihed  =         0.3877 E_impro  =         0.0000 E_vdwl   =       768.3374 
-E_coul   =     14899.3321 E_long   =    -19680.3675 Press    =       253.9096 
-Volume   =     10884.3617 
-SHAKE stats (type/ave/delta) on step 245000
-  2 1.09005 1.97825e-07
-  4 0.945045 0
-  5 1.00005 3.73757e-06
-  6 109.47 0.00036956
----------------- Step   245000 ----- CPU =    855.7870 (sec) ----------------
-TotEng   =     -3404.2596 KinEng   =       635.4030 Temp     =       293.3457 
-PotEng   =     -4039.6626 E_bond   =         1.3460 E_angle  =         3.5597 
-E_dihed  =         0.5988 E_impro  =         0.0000 E_vdwl   =       728.4160 
-E_coul   =     14906.5178 E_long   =    -19680.1009 Press    =     -1330.9082 
-Volume   =     11179.9859 
-SHAKE stats (type/ave/delta) on step 250000
-  2 1.09004 1.15798e-06
-  4 0.945037 0
-  5 1.00004 6.57544e-06
-  6 109.47 0.000540051
----------------- Step   250000 ----- CPU =    873.1094 (sec) ----------------
-TotEng   =     -3391.5006 KinEng   =       636.1827 Temp     =       293.7057 
-PotEng   =     -4027.6833 E_bond   =         1.7934 E_angle  =         3.3378 
-E_dihed  =         0.5443 E_impro  =         0.0000 E_vdwl   =       793.1506 
-E_coul   =     14852.5141 E_long   =    -19679.0236 Press    =       576.4344 
-Volume   =     10743.4084 
-Loop time of 873.11 on 6 procs for 250000 steps with 1090 atoms
-
-Pair  time (%) = 427.497 (48.9626)
-Bond  time (%) = 1.42189 (0.162854)
-Kspce time (%) = 138.413 (15.8528)
-Neigh time (%) = 68.3097 (7.82372)
-Comm  time (%) = 77.9538 (8.9283)
-Outpt time (%) = 0.00304639 (0.000348913)
-Other time (%) = 159.512 (18.2694)
-
-Nlocal:    181.667 ave 191 max 172 min
-Histogram: 1 0 0 0 2 2 0 0 0 1
-Nghost:    4970.5 ave 5028 max 4929 min
-Histogram: 1 2 0 1 0 0 0 0 1 1
-Neighs:    66688.2 ave 69925 max 63706 min
-Histogram: 1 2 0 0 0 1 0 0 0 2
-
-Total # of neighbors = 400129
-Ave neighs/atom = 367.091
-Ave special neighs/atom = 2.05872
-Neighbor list builds = 20583
-Dangerous builds = 3217
-reset_timestep 0
-
-
-variable lambda equal ramp(1.0,0.0)
-variable minusl equal 1.0-v_lambda
-variable q1 equal  0.145*v_lambda-0.180*(1.0-v_lambda)
-variable q2 equal -0.180*(1.0-v_lambda)
-variable q3 equal  0.060*(1.0-v_lambda)
-variable q4 equal  0.040*v_lambda+0.060*(1.0-v_lambda)
-variable q5 equal -0.683*v_lambda
-variable q6 equal  0.418*v_lambda
-
-fix fADAPT all adapt/fep 125000     pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusl     pair lj/cut/coul/long/soft lambda 3 4 v_minusl     pair lj/cut/coul/long/soft lambda 4 6 v_lambda     pair lj/cut/coul/long/soft lambda 5*6 7*8 v_lambda     atom charge 1 v_q1     atom charge 2 v_q2     atom charge 3 v_q3     atom charge 4 v_q4     atom charge 5 v_q5     atom charge 6 v_q6     after yes
-
-variable dlambda equal -0.05
-variable minusdl equal 0.05
-variable dq1 equal  0.145*v_dlambda+0.180*v_dlambda
-variable dq2 equal  0.180*v_dlambda
-variable dq3 equal -0.060*v_dlambda
-variable dq4 equal  0.040*v_dlambda-0.060*v_dlambda
-variable dq5 equal -0.683*v_dlambda
-variable dq6 equal  0.418*v_dlambda
-
-compute cFEP all fep ${temp}     pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusdl     pair lj/cut/coul/long/soft lambda 3 4 v_minusdl     pair lj/cut/coul/long/soft lambda 4 6 v_dlambda     pair lj/cut/coul/long/soft lambda 5*6 7*8 v_dlambda     atom charge 1 v_dq1     atom charge 2 v_dq2     atom charge 3 v_dq3     atom charge 4 v_dq4     atom charge 5 v_dq5     atom charge 6 v_dq6
-compute cFEP all fep 300     pair lj/cut/coul/long/soft lambda 2*3 7*8 v_minusdl     pair lj/cut/coul/long/soft lambda 3 4 v_minusdl     pair lj/cut/coul/long/soft lambda 4 6 v_dlambda     pair lj/cut/coul/long/soft lambda 5*6 7*8 v_dlambda     atom charge 1 v_dq1     atom charge 2 v_dq2     atom charge 3 v_dq3     atom charge 4 v_dq4     atom charge 5 v_dq5     atom charge 6 v_dq6
-
-fix fFEP all ave/time 25 4000 125000 c_cFEP[1] c_cFEP[2] file fep10.lmp
-
-# compute cRDF all rdf 100 1 1
-# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector
-
-compute cMSD all msd
-fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
-fix fMSD all ave/time 1 1 25000 c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
-
-dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
-dump dCONF all custom 25000 dump.lammpstrj id mol type element x y z ix iy iz
-dump_modify dCONF element C C H H O H H O
-
-# restart ${nrestart} restart.*.lmp
-
-run ${nsteps}
-run 2500000
-PPPM initialization ...
-  G vector (1/distance) = 0.268082
-  grid = 12 12 12
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.02554
-  estimated relative force accuracy = 7.69129e-05
-  using double precision FFTs
-  3d grid and FFT values/proc = 2717 288
-FEP settings ...
-  temperature = 300.000000
-  tail no
-  lj/cut/coul/long/soft lambda 2-3 7-8
-  lj/cut/coul/long/soft lambda 3-3 4-4
-  lj/cut/coul/long/soft lambda 4-4 6-6
-  lj/cut/coul/long/soft lambda 5-6 7-8
-  1-1 charge
-  2-2 charge
-  3-3 charge
-  4-4 charge
-  5-5 charge
-  6-6 charge
-SHAKE stats (type/ave/delta) on step 0
-  2 1.09004 1.15798e-06
-  4 0.945037 0
-  5 1.00004 6.57544e-06
-  6 109.47 0.000540051
-Memory usage per processor = 10.4222 Mbytes
----------------- Step        0 ----- CPU =      0.0000 (sec) ----------------
-TotEng   =     -3391.2280 KinEng   =       636.1827 Temp     =       293.7057 
-PotEng   =     -4027.4106 E_bond   =         1.7934 E_angle  =         3.3378 
-E_dihed  =         0.5443 E_impro  =         0.0000 E_vdwl   =       793.1506 
-E_coul   =     14697.8895 E_long   =    -19524.1262 Press    =       576.5895 
-Volume   =     10743.4084 
-SHAKE stats (type/ave/delta) on step 5000
-  2 1.08991 2.90132e-07
-  4 0.944925 0
-  5 0.999921 4.37945e-06
-  6 109.47 0.000376844
----------------- Step     5000 ----- CPU =     15.9001 (sec) ----------------
-TotEng   =     -3393.7934 KinEng   =       674.6730 Temp     =       311.4754 
-PotEng   =     -4068.4664 E_bond   =         0.0017 E_angle  =        10.6247 
-E_dihed  =         0.2888 E_impro  =         0.0000 E_vdwl   =       810.3343 
-E_coul   =     14636.0774 E_long   =    -19525.7932 Press    =       477.1765 
-Volume   =     10878.3678 
-SHAKE stats (type/ave/delta) on step 10000
-  2 1.09009 7.14779e-06
-  4 0.945078 0
-  5 1.00008 7.03476e-06
-  6 109.47 0.000625699
----------------- Step    10000 ----- CPU =     32.0623 (sec) ----------------
-TotEng   =     -3394.3886 KinEng   =       663.9327 Temp     =       306.5169 
-PotEng   =     -4058.3212 E_bond   =         2.1654 E_angle  =         4.8233 
-E_dihed  =         0.6680 E_impro  =         0.0000 E_vdwl   =       764.9775 
-E_coul   =     14694.0563 E_long   =    -19525.0117 Press    =      -409.0745 
-Volume   =     11040.8147 
-SHAKE stats (type/ave/delta) on step 15000
-  2 1.08999 3.41969e-06
-  4 0.944995 0
-  5 0.999995 5.44208e-06
-  6 109.47 0.000543523
----------------- Step    15000 ----- CPU =     47.4897 (sec) ----------------
-TotEng   =     -3359.0276 KinEng   =       619.5954 Temp     =       286.0478 
-PotEng   =     -3978.6231 E_bond   =         0.0977 E_angle  =         8.4013 
-E_dihed  =         0.1942 E_impro  =         0.0000 E_vdwl   =       732.6994 
-E_coul   =     14805.9212 E_long   =    -19525.9369 Press    =      -386.8450 
-Volume   =     11037.2727 
-SHAKE stats (type/ave/delta) on step 20000
-  2 1.0902 6.09501e-07
-  4 0.945172 0
-  5 1.00018 7.86376e-06
-  6 109.47 0.000489961
----------------- Step    20000 ----- CPU =     62.9268 (sec) ----------------
-TotEng   =     -3463.6584 KinEng   =       637.7148 Temp     =       294.4130 
-PotEng   =     -4101.3732 E_bond   =         0.1532 E_angle  =         3.4180 
-E_dihed  =         1.3493 E_impro  =         0.0000 E_vdwl   =       791.3262 
-E_coul   =     14625.1760 E_long   =    -19522.7958 Press    =      -122.9024 
-Volume   =     10889.6014 
-SHAKE stats (type/ave/delta) on step 25000
-  2 1.08998 6.97084e-07
-  4 0.944987 0
-  5 0.999987 6.2543e-06
-  6 109.47 0.00073404
----------------- Step    25000 ----- CPU =     78.6242 (sec) ----------------
-TotEng   =     -3341.2269 KinEng   =       679.9446 Temp     =       313.9091 
-PotEng   =     -4021.1714 E_bond   =         0.3883 E_angle  =         3.0965 
-E_dihed  =         1.6041 E_impro  =         0.0000 E_vdwl   =       737.7037 
-E_coul   =     14759.0808 E_long   =    -19523.0449 Press    =      -375.9815 
-Volume   =     10687.3993 
-SHAKE stats (type/ave/delta) on step 30000
-  2 1.09001 1.27205e-07
-  4 0.945012 0
-  5 1.00001 4.14614e-06
-  6 109.47 0.00038472
----------------- Step    30000 ----- CPU =     95.4568 (sec) ----------------
-TotEng   =     -3429.6141 KinEng   =       652.3813 Temp     =       301.1840 
-PotEng   =     -4081.9954 E_bond   =         0.1674 E_angle  =         2.9178 
-E_dihed  =         0.4588 E_impro  =         0.0000 E_vdwl   =       846.8323 
-E_coul   =     14590.8691 E_long   =    -19523.2409 Press    =       996.4917 
-Volume   =     10967.3492 
-SHAKE stats (type/ave/delta) on step 35000
-  2 1.09002 3.41802e-06
-  4 0.945021 0
-  5 1.00002 9.85466e-06
-  6 109.47 0.000893475
----------------- Step    35000 ----- CPU =    112.4804 (sec) ----------------
-TotEng   =     -3330.8431 KinEng   =       666.9924 Temp     =       307.9295 
-PotEng   =     -3997.8355 E_bond   =         1.2393 E_angle  =         3.2685 
-E_dihed  =         0.2776 E_impro  =         0.0000 E_vdwl   =       769.3849 
-E_coul   =     14752.0678 E_long   =    -19524.0736 Press    =       557.8921 
-Volume   =     10885.1236 
-SHAKE stats (type/ave/delta) on step 40000
-  2 1.09 2.13368e-06
-  4 0.944996 0
-  5 0.999997 4.49843e-06
-  6 109.47 0.000417141
----------------- Step    40000 ----- CPU =    129.8417 (sec) ----------------
-TotEng   =     -3387.8514 KinEng   =       644.6678 Temp     =       297.6230 
-PotEng   =     -4032.5192 E_bond   =         0.3489 E_angle  =         3.8600 
-E_dihed  =         0.4734 E_impro  =         0.0000 E_vdwl   =       759.5596 
-E_coul   =     14724.5308 E_long   =    -19521.2918 Press    =      -498.6007 
-Volume   =     11126.9727 
-SHAKE stats (type/ave/delta) on step 45000
-  2 1.08998 5.11683e-07
-  4 0.94498 0
-  5 0.99998 5.38872e-06
-  6 109.47 0.000463462
----------------- Step    45000 ----- CPU =    147.3806 (sec) ----------------
-TotEng   =     -3363.7707 KinEng   =       647.1769 Temp     =       298.7813 
-PotEng   =     -4010.9476 E_bond   =         0.9294 E_angle  =         5.6239 
-E_dihed  =         0.1567 E_impro  =         0.0000 E_vdwl   =       780.0991 
-E_coul   =     14726.6747 E_long   =    -19524.4315 Press    =       336.4134 
-Volume   =     10932.9634 
-SHAKE stats (type/ave/delta) on step 50000
-  2 1.09007 8.3688e-06
-  4 0.945057 0
-  5 1.00006 1.80975e-05
-  6 109.47 0.0017404
----------------- Step    50000 ----- CPU =    164.8756 (sec) ----------------
-TotEng   =     -3347.2806 KinEng   =       675.5718 Temp     =       311.8904 
-PotEng   =     -4022.8524 E_bond   =         1.0009 E_angle  =         2.0904 
-E_dihed  =         0.8998 E_impro  =         0.0000 E_vdwl   =       774.3570 
-E_coul   =     14722.4222 E_long   =    -19523.6226 Press    =      -119.2137 
-Volume   =     11194.6995 
-SHAKE stats (type/ave/delta) on step 55000
-  2 1.08996 1.94957e-06
-  4 0.944962 0
-  5 0.999961 6.05764e-06
-  6 109.47 0.000592713
----------------- Step    55000 ----- CPU =    182.6294 (sec) ----------------
-TotEng   =     -3411.6357 KinEng   =       613.4915 Temp     =       283.2298 
-PotEng   =     -4025.1271 E_bond   =         0.3094 E_angle  =         3.8582 
-E_dihed  =         0.7113 E_impro  =         0.0000 E_vdwl   =       747.4646 
-E_coul   =     14745.8974 E_long   =    -19523.3680 Press    =      -708.3316 
-Volume   =     11025.9184 
-SHAKE stats (type/ave/delta) on step 60000
-  2 1.09009 2.43046e-07
-  4 0.945079 0
-  5 1.00008 4.03087e-06
-  6 109.47 0.000375721
----------------- Step    60000 ----- CPU =    199.6514 (sec) ----------------
-TotEng   =     -3413.0916 KinEng   =       612.9819 Temp     =       282.9946 
-PotEng   =     -4026.0735 E_bond   =         0.4260 E_angle  =         3.2204 
-E_dihed  =         0.4820 E_impro  =         0.0000 E_vdwl   =       790.1100 
-E_coul   =     14704.3384 E_long   =    -19524.6502 Press    =       466.2996 
-Volume   =     10923.1024 
-SHAKE stats (type/ave/delta) on step 65000
-  2 1.09001 8.56111e-07
-  4 0.945007 0
-  5 1.00001 6.52157e-06
-  6 109.47 0.000726778
----------------- Step    65000 ----- CPU =    217.1742 (sec) ----------------
-TotEng   =     -3360.0412 KinEng   =       639.9611 Temp     =       295.4500 
-PotEng   =     -4000.0024 E_bond   =         0.0584 E_angle  =         3.4731 
-E_dihed  =         0.1611 E_impro  =         0.0000 E_vdwl   =       796.4423 
-E_coul   =     14722.3352 E_long   =    -19522.4725 Press    =       336.2924 
-Volume   =     11186.0291 
-SHAKE stats (type/ave/delta) on step 70000
-  2 1.08999 5.60218e-07
-  4 0.94499 0
-  5 0.999991 3.7913e-06
-  6 109.47 0.000402107
----------------- Step    70000 ----- CPU =    234.3812 (sec) ----------------
-TotEng   =     -3363.0580 KinEng   =       652.5443 Temp     =       301.2593 
-PotEng   =     -4015.6022 E_bond   =         0.8622 E_angle  =         2.4186 
-E_dihed  =         0.4175 E_impro  =         0.0000 E_vdwl   =       791.4488 
-E_coul   =     14713.1761 E_long   =    -19523.9255 Press    =       435.7487 
-Volume   =     11036.9353 
-SHAKE stats (type/ave/delta) on step 75000
-  2 1.08998 5.15816e-06
-  4 0.94498 0
-  5 0.99998 9.46182e-06
-  6 109.47 0.000826133
----------------- Step    75000 ----- CPU =    251.4587 (sec) ----------------
-TotEng   =     -3383.0821 KinEng   =       650.7624 Temp     =       300.4366 
-PotEng   =     -4033.8444 E_bond   =         0.5684 E_angle  =         5.6815 
-E_dihed  =         2.5420 E_impro  =         0.0000 E_vdwl   =       732.5030 
-E_coul   =     14746.6208 E_long   =    -19521.7603 Press    =      -613.4031 
-Volume   =     10789.3040 
-SHAKE stats (type/ave/delta) on step 80000
-  2 1.08991 2.5109e-06
-  4 0.944925 0
-  5 0.999922 7.5069e-06
-  6 109.47 0.000859488
----------------- Step    80000 ----- CPU =    268.4785 (sec) ----------------
-TotEng   =     -3406.1568 KinEng   =       635.2830 Temp     =       293.2903 
-PotEng   =     -4041.4398 E_bond   =         0.4707 E_angle  =         1.8024 
-E_dihed  =         0.7949 E_impro  =         0.0000 E_vdwl   =       799.9021 
-E_coul   =     14677.9349 E_long   =    -19522.3447 Press    =       405.8665 
-Volume   =     11017.2963 
-SHAKE stats (type/ave/delta) on step 85000
-  2 1.08995 1.60489e-06
-  4 0.94496 0
-  5 0.999959 7.48783e-06
-  6 109.47 0.000608101
----------------- Step    85000 ----- CPU =    285.6566 (sec) ----------------
-TotEng   =     -3332.8782 KinEng   =       669.6985 Temp     =       309.1788 
-PotEng   =     -4002.5767 E_bond   =         0.4274 E_angle  =         3.9091 
-E_dihed  =         0.6557 E_impro  =         0.0000 E_vdwl   =       751.8721 
-E_coul   =     14766.1518 E_long   =    -19525.5927 Press    =       163.6761 
-Volume   =     10940.2773 
-SHAKE stats (type/ave/delta) on step 90000
-  2 1.09004 2.33178e-07
-  4 0.945037 0
-  5 1.00004 3.93198e-06
-  6 109.47 0.000395059
----------------- Step    90000 ----- CPU =    302.8939 (sec) ----------------
-TotEng   =     -3399.2597 KinEng   =       650.3919 Temp     =       300.2656 
-PotEng   =     -4049.6516 E_bond   =         0.5417 E_angle  =         3.1910 
-E_dihed  =         1.7334 E_impro  =         0.0000 E_vdwl   =       782.1507 
-E_coul   =     14688.3647 E_long   =    -19525.6330 Press    =       193.4538 
-Volume   =     10953.0579 
-SHAKE stats (type/ave/delta) on step 95000
-  2 1.09014 5.00342e-06
-  4 0.945116 0
-  5 1.00013 1.62943e-05
-  6 109.47 0.00125744
----------------- Step    95000 ----- CPU =    319.6046 (sec) ----------------
-TotEng   =     -3355.5395 KinEng   =       645.8284 Temp     =       298.1588 
-PotEng   =     -4001.3678 E_bond   =         0.8349 E_angle  =         2.9643 
-E_dihed  =         0.2277 E_impro  =         0.0000 E_vdwl   =       798.6692 
-E_coul   =     14719.5852 E_long   =    -19523.6491 Press    =       455.0291 
-Volume   =     11194.0226 
-SHAKE stats (type/ave/delta) on step 100000
-  2 1.08991 2.02991e-06
-  4 0.944921 0
-  5 0.999917 8.52518e-06
-  6 109.47 0.00078353
----------------- Step   100000 ----- CPU =    335.9057 (sec) ----------------
-TotEng   =     -3338.3172 KinEng   =       674.2182 Temp     =       311.2655 
-PotEng   =     -4012.5354 E_bond   =         0.1328 E_angle  =         3.8823 
-E_dihed  =         0.0790 E_impro  =         0.0000 E_vdwl   =       742.2129 
-E_coul   =     14764.5052 E_long   =    -19523.3476 Press    =      -637.8756 
-Volume   =     11083.9073 
-SHAKE stats (type/ave/delta) on step 105000
-  2 1.09002 2.82562e-07
-  4 0.945017 0
-  5 1.00002 4.58338e-06
-  6 109.47 0.000347006
----------------- Step   105000 ----- CPU =    352.9827 (sec) ----------------
-TotEng   =     -3413.6650 KinEng   =       645.2594 Temp     =       297.8961 
-PotEng   =     -4058.9243 E_bond   =         0.1278 E_angle  =         2.6056 
-E_dihed  =         0.5418 E_impro  =         0.0000 E_vdwl   =       760.7066 
-E_coul   =     14705.0674 E_long   =    -19527.9736 Press    =        51.0128 
-Volume   =     10803.2090 
-SHAKE stats (type/ave/delta) on step 110000
-  2 1.09001 4.59366e-06
-  4 0.945009 0
-  5 1.00001 5.56301e-06
-  6 109.47 0.000557702
----------------- Step   110000 ----- CPU =    370.2496 (sec) ----------------
-TotEng   =     -3395.9968 KinEng   =       636.0642 Temp     =       293.6509 
-PotEng   =     -4032.0610 E_bond   =         0.5332 E_angle  =         4.3328 
-E_dihed  =         0.2632 E_impro  =         0.0000 E_vdwl   =       790.9372 
-E_coul   =     14697.5230 E_long   =    -19525.6504 Press    =       560.5808 
-Volume   =     10762.3924 
-SHAKE stats (type/ave/delta) on step 115000
-  2 1.09003 5.67755e-07
-  4 0.94503 0
-  5 1.00003 4.2984e-06
-  6 109.47 0.000414531
----------------- Step   115000 ----- CPU =    387.6323 (sec) ----------------
-TotEng   =     -3403.3058 KinEng   =       609.8880 Temp     =       281.5662 
-PotEng   =     -4013.1938 E_bond   =         0.1679 E_angle  =         4.9335 
-E_dihed  =         0.7395 E_impro  =         0.0000 E_vdwl   =       774.7840 
-E_coul   =     14731.5982 E_long   =    -19525.4169 Press    =      -225.7362 
-Volume   =     11240.2031 
-SHAKE stats (type/ave/delta) on step 120000
-  2 1.08999 3.32751e-06
-  4 0.944982 0
-  5 0.999992 1.13765e-05
-  6 109.47 0.00124541
----------------- Step   120000 ----- CPU =    404.8567 (sec) ----------------
-TotEng   =     -3429.5427 KinEng   =       632.9701 Temp     =       292.2225 
-PotEng   =     -4062.5129 E_bond   =         0.0267 E_angle  =         2.3056 
-E_dihed  =         0.9651 E_impro  =         0.0000 E_vdwl   =       802.6599 
-E_coul   =     14655.7272 E_long   =    -19524.1973 Press    =       694.7711 
-Volume   =     10788.2680 
-SHAKE stats (type/ave/delta) on step 125000
-  2 1.08998 8.85669e-07
-  4 0.944984 0
-  5 0.999985 9.1596e-06
-  6 109.47 0.00086389
----------------- Step   125000 ----- CPU =    422.2748 (sec) ----------------
-TotEng   =     -3443.3160 KinEng   =       638.9669 Temp     =       294.9910 
-PotEng   =     -4082.2829 E_bond   =         0.2166 E_angle  =         1.8628 
-E_dihed  =         1.8309 E_impro  =         0.0000 E_vdwl   =       822.5481 
-E_coul   =     14612.5556 E_long   =    -19521.2970 Press    =       956.6298 
-Volume   =     10613.0102 
-SHAKE stats (type/ave/delta) on step 130000
-  2 1.08997 6.0454e-07
-  4 0.944973 0
-  5 0.999973 4.02159e-06
-  6 109.47 0.000410782
----------------- Step   130000 ----- CPU =    438.3950 (sec) ----------------
-TotEng   =     -3324.8460 KinEng   =       655.4607 Temp     =       302.6057 
-PotEng   =     -3980.3067 E_bond   =         0.0393 E_angle  =         1.9320 
-E_dihed  =         0.7564 E_impro  =         0.0000 E_vdwl   =       745.5789 
-E_coul   =     14793.9004 E_long   =    -19522.5137 Press    =      -332.0335 
-Volume   =     11138.5443 
-SHAKE stats (type/ave/delta) on step 135000
-  2 1.08992 1.29857e-07
-  4 0.944933 0
-  5 0.99993 3.92755e-06
-  6 109.47 0.000359885
----------------- Step   135000 ----- CPU =    453.2347 (sec) ----------------
-TotEng   =     -3373.8197 KinEng   =       624.3731 Temp     =       288.2535 
-PotEng   =     -3998.1928 E_bond   =         1.8263 E_angle  =         3.0113 
-E_dihed  =         0.0362 E_impro  =         0.0000 E_vdwl   =       702.6365 
-E_coul   =     14818.8553 E_long   =    -19524.5584 Press    =     -1454.9061 
-Volume   =     11252.1902 
-SHAKE stats (type/ave/delta) on step 140000
-  2 1.09002 2.21857e-06
-  4 0.945015 0
-  5 1.00002 1.06162e-05
-  6 109.47 0.000958312
----------------- Step   140000 ----- CPU =    467.9989 (sec) ----------------
-TotEng   =     -3364.9213 KinEng   =       648.7265 Temp     =       299.4967 
-PotEng   =     -4013.6477 E_bond   =         0.3620 E_angle  =         2.6979 
-E_dihed  =         0.5444 E_impro  =         0.0000 E_vdwl   =       739.2572 
-E_coul   =     14769.5534 E_long   =    -19526.0625 Press    =      -252.2934 
-Volume   =     10997.4831 
-SHAKE stats (type/ave/delta) on step 145000
-  2 1.09006 5.96657e-07
-  4 0.945048 0
-  5 1.00005 6.02951e-06
-  6 109.47 0.000429489
----------------- Step   145000 ----- CPU =    483.0157 (sec) ----------------
-TotEng   =     -3365.5437 KinEng   =       661.4806 Temp     =       305.3849 
-PotEng   =     -4027.0243 E_bond   =         0.6786 E_angle  =         4.6813 
-E_dihed  =         0.8623 E_impro  =         0.0000 E_vdwl   =       735.2598 
-E_coul   =     14754.1356 E_long   =    -19522.6420 Press    =      -541.5935 
-Volume   =     10916.5169 
-SHAKE stats (type/ave/delta) on step 150000
-  2 1.09 7.83363e-07
-  4 0.945001 0
-  5 1 4.78698e-06
-  6 109.47 0.000545209
----------------- Step   150000 ----- CPU =    497.8270 (sec) ----------------
-TotEng   =     -3415.3814 KinEng   =       613.1928 Temp     =       283.0920 
-PotEng   =     -4028.5743 E_bond   =         2.0730 E_angle  =         3.2339 
-E_dihed  =         0.4301 E_impro  =         0.0000 E_vdwl   =       814.4732 
-E_coul   =     14674.4143 E_long   =    -19523.1987 Press    =       808.0729 
-Volume   =     10882.0543 
-SHAKE stats (type/ave/delta) on step 155000
-  2 1.09016 3.60794e-07
-  4 0.945138 0
-  5 1.00015 5.35977e-06
-  6 109.47 0.000449663
----------------- Step   155000 ----- CPU =    514.3549 (sec) ----------------
-TotEng   =     -3346.2343 KinEng   =       671.4228 Temp     =       309.9749 
-PotEng   =     -4017.6571 E_bond   =         0.0298 E_angle  =         5.5357 
-E_dihed  =         0.1224 E_impro  =         0.0000 E_vdwl   =       727.7866 
-E_coul   =     14773.8575 E_long   =    -19524.9890 Press    =      -651.4365 
-Volume   =     10902.9896 
-SHAKE stats (type/ave/delta) on step 160000
-  2 1.08998 6.01418e-07
-  4 0.944985 0
-  5 0.999985 5.57758e-06
-  6 109.47 0.00042736
----------------- Step   160000 ----- CPU =    530.8426 (sec) ----------------
-TotEng   =     -3376.3753 KinEng   =       637.9877 Temp     =       294.5390 
-PotEng   =     -4014.3630 E_bond   =         0.3724 E_angle  =         8.3989 
-E_dihed  =         1.1536 E_impro  =         0.0000 E_vdwl   =       724.6899 
-E_coul   =     14775.1960 E_long   =    -19524.1738 Press    =      -516.4419 
-Volume   =     10889.0617 
-SHAKE stats (type/ave/delta) on step 165000
-  2 1.08994 1.19356e-07
-  4 0.944949 0
-  5 0.999947 4.49257e-06
-  6 109.47 0.00038044
----------------- Step   165000 ----- CPU =    547.4904 (sec) ----------------
-TotEng   =     -3411.1410 KinEng   =       632.8141 Temp     =       292.1505 
-PotEng   =     -4043.9552 E_bond   =         0.3048 E_angle  =         3.5217 
-E_dihed  =         0.8447 E_impro  =         0.0000 E_vdwl   =       770.1639 
-E_coul   =     14706.4910 E_long   =    -19525.2813 Press    =       149.5374 
-Volume   =     10862.5855 
-SHAKE stats (type/ave/delta) on step 170000
-  2 1.09008 2.21785e-06
-  4 0.945074 0
-  5 1.00008 1.13031e-05
-  6 109.47 0.000778063
----------------- Step   170000 ----- CPU =    564.0379 (sec) ----------------
-TotEng   =     -3385.8519 KinEng   =       659.8733 Temp     =       304.6429 
-PotEng   =     -4045.7252 E_bond   =         0.1309 E_angle  =         6.1756 
-E_dihed  =         0.7919 E_impro  =         0.0000 E_vdwl   =       767.9813 
-E_coul   =     14704.6129 E_long   =    -19525.4177 Press    =      -282.5035 
-Volume   =     10874.5678 
-SHAKE stats (type/ave/delta) on step 175000
-  2 1.09019 6.80958e-07
-  4 0.945165 0
-  5 1.00018 4.69781e-06
-  6 109.47 0.000375355
----------------- Step   175000 ----- CPU =    580.5793 (sec) ----------------
-TotEng   =     -3387.9184 KinEng   =       639.3612 Temp     =       295.1731 
-PotEng   =     -4027.2796 E_bond   =         0.4691 E_angle  =         2.7061 
-E_dihed  =         1.5753 E_impro  =         0.0000 E_vdwl   =       696.5346 
-E_coul   =     14799.8069 E_long   =    -19528.3716 Press    =     -1273.6869 
-Volume   =     10890.7722 
-SHAKE stats (type/ave/delta) on step 180000
-  2 1.08999 1.89007e-06
-  4 0.944987 0
-  5 0.999987 5.47675e-06
-  6 109.47 0.000559091
----------------- Step   180000 ----- CPU =    596.9762 (sec) ----------------
-TotEng   =     -3387.4223 KinEng   =       659.0283 Temp     =       304.2528 
-PotEng   =     -4046.4506 E_bond   =         1.4434 E_angle  =         4.6045 
-E_dihed  =         0.5222 E_impro  =         0.0000 E_vdwl   =       817.9597 
-E_coul   =     14654.9515 E_long   =    -19525.9320 Press    =       715.1634 
-Volume   =     11144.2260 
-SHAKE stats (type/ave/delta) on step 185000
-  2 1.09008 2.58348e-07
-  4 0.945071 0
-  5 1.00008 4.66585e-06
-  6 109.47 0.00038159
----------------- Step   185000 ----- CPU =    614.1969 (sec) ----------------
-TotEng   =     -3343.3714 KinEng   =       669.2349 Temp     =       308.9648 
-PotEng   =     -4012.6063 E_bond   =         0.4491 E_angle  =         4.6119 
-E_dihed  =         2.4968 E_impro  =         0.0000 E_vdwl   =       728.5417 
-E_coul   =     14776.1753 E_long   =    -19524.8811 Press    =      -944.5213 
-Volume   =     11091.5625 
-SHAKE stats (type/ave/delta) on step 190000
-  2 1.09014 4.92187e-06
-  4 0.945117 0
-  5 1.00013 1.69937e-05
-  6 109.47 0.00129787
----------------- Step   190000 ----- CPU =    631.0513 (sec) ----------------
-TotEng   =     -3418.1004 KinEng   =       640.5050 Temp     =       295.7011 
-PotEng   =     -4058.6054 E_bond   =         1.9747 E_angle  =         5.2787 
-E_dihed  =         1.0886 E_impro  =         0.0000 E_vdwl   =       692.5740 
-E_coul   =     14766.0096 E_long   =    -19525.5309 Press    =     -2259.5119 
-Volume   =     11123.6185 
-SHAKE stats (type/ave/delta) on step 195000
-  2 1.08996 4.94662e-07
-  4 0.944961 0
-  5 0.99996 5.46467e-06
-  6 109.47 0.000512858
----------------- Step   195000 ----- CPU =    647.4498 (sec) ----------------
-TotEng   =     -3381.7180 KinEng   =       647.3752 Temp     =       298.8729 
-PotEng   =     -4029.0932 E_bond   =         0.1453 E_angle  =         4.5228 
-E_dihed  =         0.4590 E_impro  =         0.0000 E_vdwl   =       757.1158 
-E_coul   =     14733.7510 E_long   =    -19525.0871 Press    =       -41.8133 
-Volume   =     10815.0035 
-SHAKE stats (type/ave/delta) on step 200000
-  2 1.09 1.92738e-06
-  4 0.944999 0
-  5 0.999999 6.84697e-06
-  6 109.47 0.000516176
----------------- Step   200000 ----- CPU =    663.9262 (sec) ----------------
-TotEng   =     -3391.5815 KinEng   =       618.4409 Temp     =       285.5148 
-PotEng   =     -4010.0224 E_bond   =         0.3707 E_angle  =         0.7553 
-E_dihed  =         1.4872 E_impro  =         0.0000 E_vdwl   =       783.7806 
-E_coul   =     14725.9165 E_long   =    -19522.3326 Press    =       527.6437 
-Volume   =     10851.6136 
-SHAKE stats (type/ave/delta) on step 205000
-  2 1.08999 4.43438e-06
-  4 0.94499 0
-  5 0.999992 1.57719e-05
-  6 109.47 0.00146344
----------------- Step   205000 ----- CPU =    680.2713 (sec) ----------------
-TotEng   =     -3412.3284 KinEng   =       639.4138 Temp     =       295.1974 
-PotEng   =     -4051.7423 E_bond   =         1.5143 E_angle  =         5.0137 
-E_dihed  =         0.0306 E_impro  =         0.0000 E_vdwl   =       781.7054 
-E_coul   =     14684.1887 E_long   =    -19524.1950 Press    =       333.4357 
-Volume   =     10879.0980 
-SHAKE stats (type/ave/delta) on step 210000
-  2 1.09004 1.14034e-06
-  4 0.945035 0
-  5 1.00004 6.43958e-06
-  6 109.47 0.000619495
----------------- Step   210000 ----- CPU =    696.8678 (sec) ----------------
-TotEng   =     -3445.7569 KinEng   =       640.6677 Temp     =       295.7762 
-PotEng   =     -4086.4245 E_bond   =         1.4060 E_angle  =         2.1502 
-E_dihed  =         0.1560 E_impro  =         0.0000 E_vdwl   =       756.8587 
-E_coul   =     14679.1195 E_long   =    -19526.1149 Press    =      -791.3468 
-Volume   =     10952.0287 
-SHAKE stats (type/ave/delta) on step 215000
-  2 1.09006 5.4799e-07
-  4 0.945048 0
-  5 1.00005 4.73391e-06
-  6 109.47 0.000367041
----------------- Step   215000 ----- CPU =    713.6258 (sec) ----------------
-TotEng   =     -3381.1474 KinEng   =       648.3681 Temp     =       299.3313 
-PotEng   =     -4029.5154 E_bond   =         0.4454 E_angle  =         5.1205 
-E_dihed  =         1.2318 E_impro  =         0.0000 E_vdwl   =       775.2026 
-E_coul   =     14710.4723 E_long   =    -19521.9881 Press    =       293.3635 
-Volume   =     10747.0883 
-SHAKE stats (type/ave/delta) on step 220000
-  2 1.08993 2.12549e-06
-  4 0.944936 0
-  5 0.999933 8.52617e-06
-  6 109.47 0.000785741
----------------- Step   220000 ----- CPU =    730.4069 (sec) ----------------
-TotEng   =     -3414.6155 KinEng   =       656.0599 Temp     =       302.8823 
-PotEng   =     -4070.6754 E_bond   =         0.9604 E_angle  =         2.6958 
-E_dihed  =         0.1011 E_impro  =         0.0000 E_vdwl   =       764.3836 
-E_coul   =     14686.1659 E_long   =    -19524.9821 Press    =      -417.5253 
-Volume   =     11057.5792 
-SHAKE stats (type/ave/delta) on step 225000
-  2 1.08991 8.04685e-07
-  4 0.944922 0
-  5 0.999918 3.86893e-06
-  6 109.47 0.000359961
----------------- Step   225000 ----- CPU =    747.2590 (sec) ----------------
-TotEng   =     -3364.4019 KinEng   =       663.4384 Temp     =       306.2888 
-PotEng   =     -4027.8404 E_bond   =         0.2925 E_angle  =         4.2869 
-E_dihed  =         0.1872 E_impro  =         0.0000 E_vdwl   =       717.7454 
-E_coul   =     14777.0383 E_long   =    -19527.3907 Press    =      -685.0149 
-Volume   =     10749.0914 
-SHAKE stats (type/ave/delta) on step 230000
-  2 1.08992 3.53057e-06
-  4 0.944927 0
-  5 0.999923 5.36183e-06
-  6 109.47 0.000490728
----------------- Step   230000 ----- CPU =    764.0707 (sec) ----------------
-TotEng   =     -3307.9253 KinEng   =       658.6842 Temp     =       304.0939 
-PotEng   =     -3966.6094 E_bond   =         2.4813 E_angle  =         1.3427 
-E_dihed  =         1.0218 E_impro  =         0.0000 E_vdwl   =       754.6200 
-E_coul   =     14799.5218 E_long   =    -19525.5969 Press    =       360.7127 
-Volume   =     10986.8590 
-SHAKE stats (type/ave/delta) on step 235000
-  2 1.0901 5.05331e-06
-  4 0.945081 0
-  5 1.00009 1.11278e-05
-  6 109.47 0.0013406
----------------- Step   235000 ----- CPU =    781.1597 (sec) ----------------
-TotEng   =     -3424.5721 KinEng   =       638.8470 Temp     =       294.9357 
-PotEng   =     -4063.4191 E_bond   =         0.0355 E_angle  =         4.2678 
-E_dihed  =         0.3486 E_impro  =         0.0000 E_vdwl   =       803.3262 
-E_coul   =     14652.5529 E_long   =    -19523.9501 Press    =       228.1055 
-Volume   =     11151.6366 
-SHAKE stats (type/ave/delta) on step 240000
-  2 1.09004 1.48148e-07
-  4 0.945036 0
-  5 1.00004 4.09243e-06
-  6 109.47 0.000364929
----------------- Step   240000 ----- CPU =    798.3970 (sec) ----------------
-TotEng   =     -3436.0121 KinEng   =       658.5543 Temp     =       304.0339 
-PotEng   =     -4094.5664 E_bond   =         1.3969 E_angle  =         1.6665 
-E_dihed  =         0.1834 E_impro  =         0.0000 E_vdwl   =       798.6813 
-E_coul   =     14629.0830 E_long   =    -19525.5775 Press    =       462.3198 
-Volume   =     10740.0757 
-SHAKE stats (type/ave/delta) on step 245000
-  2 1.09007 2.50242e-06
-  4 0.945064 0
-  5 1.00007 6.38826e-06
-  6 109.47 0.000565324
----------------- Step   245000 ----- CPU =    815.4703 (sec) ----------------
-TotEng   =     -3359.1550 KinEng   =       647.1078 Temp     =       298.7494 
-PotEng   =     -4006.2629 E_bond   =         2.7635 E_angle  =         3.7299 
-E_dihed  =         1.0755 E_impro  =         0.0000 E_vdwl   =       810.5736 
-E_coul   =     14699.3866 E_long   =    -19523.7921 Press    =       991.6740 
-Volume   =     11074.0642 
-SHAKE stats (type/ave/delta) on step 250000
-  2 1.08988 5.24732e-07
-  4 0.944892 0
-  5 0.999887 4.85837e-06
-  6 109.47 0.000480311
----------------- Step   250000 ----- CPU =    832.4761 (sec) ----------------
-TotEng   =     -3436.3868 KinEng   =       638.4127 Temp     =       294.7352 
-PotEng   =     -4074.7995 E_bond   =         0.5978 E_angle  =         3.4949 
-E_dihed  =         0.4266 E_impro  =         0.0000 E_vdwl   =       786.0349 
-E_coul   =     14659.6795 E_long   =    -19525.0332 Press    =      -176.7309 
-Volume   =     10898.9780 
-SHAKE stats (type/ave/delta) on step 255000
-  2 1.09002 2.42748e-06
-  4 0.945016 0
-  5 1.00002 1.23731e-05
-  6 109.47 0.00104868
----------------- Step   255000 ----- CPU =    848.2317 (sec) ----------------
-TotEng   =     -3389.6377 KinEng   =       638.0668 Temp     =       294.5755 
-PotEng   =     -4027.7045 E_bond   =         0.1888 E_angle  =         3.6900 
-E_dihed  =         0.3333 E_impro  =         0.0000 E_vdwl   =       780.1556 
-E_coul   =     14712.3687 E_long   =    -19524.4409 Press    =       356.4881 
-Volume   =     10886.4216 
-SHAKE stats (type/ave/delta) on step 260000
-  2 1.08993 8.70408e-07
-  4 0.944942 0
-  5 0.999939 6.09646e-06
-  6 109.47 0.000577888
----------------- Step   260000 ----- CPU =    864.6608 (sec) ----------------
-TotEng   =     -3335.3106 KinEng   =       643.4979 Temp     =       297.0828 
-PotEng   =     -3978.8084 E_bond   =         0.5529 E_angle  =         2.9941 
-E_dihed  =         1.0749 E_impro  =         0.0000 E_vdwl   =       743.9535 
-E_coul   =     14796.8598 E_long   =    -19524.2436 Press    =      -145.7478 
-Volume   =     11126.1377 
-SHAKE stats (type/ave/delta) on step 265000
-  2 1.08996 4.23123e-06
-  4 0.944962 0
-  5 0.999961 7.18721e-06
-  6 109.47 0.000602108
----------------- Step   265000 ----- CPU =    880.4656 (sec) ----------------
-TotEng   =     -3360.1289 KinEng   =       665.0772 Temp     =       307.0454 
-PotEng   =     -4025.2061 E_bond   =         0.0256 E_angle  =         6.9487 
-E_dihed  =         1.2772 E_impro  =         0.0000 E_vdwl   =       756.0303 
-E_coul   =     14735.7374 E_long   =    -19525.2253 Press    =       207.1733 
-Volume   =     10698.3774 
-SHAKE stats (type/ave/delta) on step 270000
-  2 1.08996 9.33775e-07
-  4 0.944964 0
-  5 0.999963 5.86792e-06
-  6 109.47 0.000542276
----------------- Step   270000 ----- CPU =    896.1987 (sec) ----------------
-TotEng   =     -3389.6148 KinEng   =       650.0483 Temp     =       300.1070 
-PotEng   =     -4039.6631 E_bond   =         1.6729 E_angle  =         3.4571 
-E_dihed  =         0.3670 E_impro  =         0.0000 E_vdwl   =       767.2635 
-E_coul   =     14716.0307 E_long   =    -19528.4542 Press    =        78.7211 
-Volume   =     10831.2530 
-SHAKE stats (type/ave/delta) on step 275000
-  2 1.08998 1.21502e-06
-  4 0.94498 0
-  5 0.99998 5.43225e-06
-  6 109.47 0.000488216
----------------- Step   275000 ----- CPU =    911.9800 (sec) ----------------
-TotEng   =     -3394.0824 KinEng   =       616.5305 Temp     =       284.6328 
-PotEng   =     -4010.6129 E_bond   =         2.0514 E_angle  =         5.0389 
-E_dihed  =         1.0448 E_impro  =         0.0000 E_vdwl   =       821.2440 
-E_coul   =     14684.5381 E_long   =    -19524.5301 Press    =      1093.5920 
-Volume   =     10821.5582 
-SHAKE stats (type/ave/delta) on step 280000
-  2 1.09007 3.5088e-06
-  4 0.945062 0
-  5 1.00007 1.01647e-05
-  6 109.47 0.0010647
----------------- Step   280000 ----- CPU =    929.1295 (sec) ----------------
-TotEng   =     -3375.2678 KinEng   =       653.1684 Temp     =       301.5474 
-PotEng   =     -4028.4362 E_bond   =         2.7524 E_angle  =         2.6301 
-E_dihed  =         0.1490 E_impro  =         0.0000 E_vdwl   =       775.7157 
-E_coul   =     14713.3870 E_long   =    -19523.0705 Press    =       342.7850 
-Volume   =     10929.6561 
-SHAKE stats (type/ave/delta) on step 285000
-  2 1.09001 3.75429e-07
-  4 0.945011 0
-  5 1.00001 4.50484e-06
-  6 109.47 0.000396044
----------------- Step   285000 ----- CPU =    946.2771 (sec) ----------------
-TotEng   =     -3408.8098 KinEng   =       661.1397 Temp     =       305.2275 
-PotEng   =     -4069.9495 E_bond   =         0.9963 E_angle  =         4.2031 
-E_dihed  =         0.2632 E_impro  =         0.0000 E_vdwl   =       799.4136 
-E_coul   =     14649.1413 E_long   =    -19523.9671 Press    =       655.1483 
-Volume   =     10766.6125 
-SHAKE stats (type/ave/delta) on step 290000
-  2 1.08998 6.60152e-07
-  4 0.944986 0
-  5 0.999986 6.494e-06
-  6 109.47 0.000476754
----------------- Step   290000 ----- CPU =    963.6583 (sec) ----------------
-TotEng   =     -3410.9642 KinEng   =       651.2527 Temp     =       300.6630 
-PotEng   =     -4062.2170 E_bond   =         0.8963 E_angle  =         2.8522 
-E_dihed  =         0.1487 E_impro  =         0.0000 E_vdwl   =       854.7344 
-E_coul   =     14604.3700 E_long   =    -19525.2185 Press    =      1500.3793 
-Volume   =     10844.0352 
-SHAKE stats (type/ave/delta) on step 295000
-  2 1.09012 1.54783e-06
-  4 0.945103 0
-  5 1.00011 7.97141e-06
-  6 109.47 0.000742281
----------------- Step   295000 ----- CPU =    980.5770 (sec) ----------------
-TotEng   =     -3420.8532 KinEng   =       628.5194 Temp     =       290.1678 
-PotEng   =     -4049.3726 E_bond   =         1.6446 E_angle  =         6.2436 
-E_dihed  =         1.1014 E_impro  =         0.0000 E_vdwl   =       750.8954 
-E_coul   =     14715.8641 E_long   =    -19525.1217 Press    =      -715.5355 
-Volume   =     10959.0091 
-SHAKE stats (type/ave/delta) on step 300000
-  2 1.09014 8.28925e-07
-  4 0.945117 0
-  5 1.00013 6.23536e-06
-  6 109.47 0.000594452
----------------- Step   300000 ----- CPU =    997.9290 (sec) ----------------
-TotEng   =     -3458.5060 KinEng   =       647.3965 Temp     =       298.8827 
-PotEng   =     -4105.9025 E_bond   =         0.1001 E_angle  =         3.1087 
-E_dihed  =         0.1089 E_impro  =         0.0000 E_vdwl   =       798.7935 
-E_coul   =     14616.1185 E_long   =    -19524.1321 Press    =       258.9949 
-Volume   =     10681.2971 
-SHAKE stats (type/ave/delta) on step 305000
-  2 1.09002 1.4037e-06
-  4 0.945019 0
-  5 1.00002 9.31735e-06
-  6 109.47 0.000874676
----------------- Step   305000 ----- CPU =   1014.9763 (sec) ----------------
-TotEng   =     -3315.8742 KinEng   =       668.6112 Temp     =       308.6769 
-PotEng   =     -3984.4854 E_bond   =         1.0857 E_angle  =         2.0002 
-E_dihed  =         0.8378 E_impro  =         0.0000 E_vdwl   =       742.0435 
-E_coul   =     14789.9785 E_long   =    -19520.4311 Press    =       201.0702 
-Volume   =     10840.8021 
-SHAKE stats (type/ave/delta) on step 310000
-  2 1.08989 1.97669e-06
-  4 0.944905 0
-  5 0.9999 8.37803e-06
-  6 109.47 0.000627545
----------------- Step   310000 ----- CPU =   1031.9256 (sec) ----------------
-TotEng   =     -3372.3630 KinEng   =       638.1082 Temp     =       294.5946 
-PotEng   =     -4010.4712 E_bond   =         0.0826 E_angle  =         3.0292 
-E_dihed  =         1.1963 E_impro  =         0.0000 E_vdwl   =       762.8949 
-E_coul   =     14747.2604 E_long   =    -19524.9346 Press    =       212.2050 
-Volume   =     10853.4020 
-SHAKE stats (type/ave/delta) on step 315000
-  2 1.08996 7.65503e-07
-  4 0.944964 0
-  5 0.999963 3.64463e-06
-  6 109.47 0.000396119
----------------- Step   315000 ----- CPU =   1049.1560 (sec) ----------------
-TotEng   =     -3385.7391 KinEng   =       661.5980 Temp     =       305.4391 
-PotEng   =     -4047.3371 E_bond   =         0.2537 E_angle  =         3.4515 
-E_dihed  =         0.9821 E_impro  =         0.0000 E_vdwl   =       753.9224 
-E_coul   =     14720.0717 E_long   =    -19526.0184 Press    =      -440.2506 
-Volume   =     10895.6213 
-SHAKE stats (type/ave/delta) on step 320000
-  2 1.09008 7.50694e-07
-  4 0.94507 0
-  5 1.00008 6.73489e-06
-  6 109.47 0.000525186
----------------- Step   320000 ----- CPU =   1066.2678 (sec) ----------------
-TotEng   =     -3401.0514 KinEng   =       660.4270 Temp     =       304.8985 
-PotEng   =     -4061.4784 E_bond   =         0.8991 E_angle  =         3.7158 
-E_dihed  =         0.2499 E_impro  =         0.0000 E_vdwl   =       818.4545 
-E_coul   =     14640.7445 E_long   =    -19525.5421 Press    =       663.0706 
-Volume   =     11007.5899 
-SHAKE stats (type/ave/delta) on step 325000
-  2 1.09008 5.53606e-07
-  4 0.945072 0
-  5 1.00008 5.40471e-06
-  6 109.47 0.000468089
----------------- Step   325000 ----- CPU =   1083.5127 (sec) ----------------
-TotEng   =     -3374.9945 KinEng   =       614.0168 Temp     =       283.4723 
-PotEng   =     -3989.0112 E_bond   =         0.0395 E_angle  =         7.4693 
-E_dihed  =         0.5965 E_impro  =         0.0000 E_vdwl   =       781.6853 
-E_coul   =     14746.9011 E_long   =    -19525.7029 Press    =       165.3373 
-Volume   =     11108.8193 
-SHAKE stats (type/ave/delta) on step 330000
-  2 1.09003 1.91812e-07
-  4 0.945029 0
-  5 1.00003 4.84014e-06
-  6 109.47 0.000340902
----------------- Step   330000 ----- CPU =   1100.4132 (sec) ----------------
-TotEng   =     -3394.2631 KinEng   =       660.7362 Temp     =       305.0412 
-PotEng   =     -4054.9992 E_bond   =         0.1397 E_angle  =         5.6122 
-E_dihed  =         1.3431 E_impro  =         0.0000 E_vdwl   =       759.8662 
-E_coul   =     14704.7107 E_long   =    -19526.6711 Press    =       101.3962 
-Volume   =     10695.6199 
-SHAKE stats (type/ave/delta) on step 335000
-  2 1.0899 1.52466e-06
-  4 0.944909 0
-  5 0.999905 4.3372e-06
-  6 109.47 0.000531076
----------------- Step   335000 ----- CPU =   1117.6929 (sec) ----------------
-TotEng   =     -3350.3404 KinEng   =       657.0600 Temp     =       303.3440 
-PotEng   =     -4007.4004 E_bond   =         0.2534 E_angle  =         1.1779 
-E_dihed  =         3.7944 E_impro  =         0.0000 E_vdwl   =       797.0058 
-E_coul   =     14715.0371 E_long   =    -19524.6690 Press    =       566.8058 
-Volume   =     11139.1792 
-SHAKE stats (type/ave/delta) on step 340000
-  2 1.08998 2.3296e-06
-  4 0.944986 0
-  5 0.999986 6.5766e-06
-  6 109.47 0.000672176
----------------- Step   340000 ----- CPU =   1134.6456 (sec) ----------------
-TotEng   =     -3396.1034 KinEng   =       656.5946 Temp     =       303.1292 
-PotEng   =     -4052.6980 E_bond   =         2.2197 E_angle  =         2.7377 
-E_dihed  =         0.5413 E_impro  =         0.0000 E_vdwl   =       789.9139 
-E_coul   =     14675.4450 E_long   =    -19523.5555 Press    =       575.4243 
-Volume   =     10905.0795 
-SHAKE stats (type/ave/delta) on step 345000
-  2 1.09001 3.91209e-07
-  4 0.945005 0
-  5 1.00001 5.23309e-06
-  6 109.47 0.000541478
----------------- Step   345000 ----- CPU =   1151.5297 (sec) ----------------
-TotEng   =     -3389.2901 KinEng   =       653.8130 Temp     =       301.8450 
-PotEng   =     -4043.1032 E_bond   =         1.3153 E_angle  =         2.8867 
-E_dihed  =         0.1857 E_impro  =         0.0000 E_vdwl   =       830.5153 
-E_coul   =     14647.5254 E_long   =    -19525.5315 Press    =      1340.6856 
-Volume   =     10859.8099 
-SHAKE stats (type/ave/delta) on step 350000
-  2 1.08999 4.12366e-06
-  4 0.944987 0
-  5 0.999987 1.33567e-05
-  6 109.47 0.00180333
----------------- Step   350000 ----- CPU =   1168.7460 (sec) ----------------
-TotEng   =     -3358.0203 KinEng   =       638.0409 Temp     =       294.5635 
-PotEng   =     -3996.0612 E_bond   =         0.2005 E_angle  =         3.7662 
-E_dihed  =         1.6394 E_impro  =         0.0000 E_vdwl   =       794.1154 
-E_coul   =     14728.4209 E_long   =    -19524.2035 Press    =       862.3975 
-Volume   =     10861.4145 
-SHAKE stats (type/ave/delta) on step 355000
-  2 1.08985 4.97865e-06
-  4 0.944873 0
-  5 0.999867 8.55247e-06
-  6 109.47 0.000812995
----------------- Step   355000 ----- CPU =   1186.1076 (sec) ----------------
-TotEng   =     -3400.7895 KinEng   =       645.2788 Temp     =       297.9051 
-PotEng   =     -4046.0683 E_bond   =         1.7732 E_angle  =         2.8910 
-E_dihed  =         0.3361 E_impro  =         0.0000 E_vdwl   =       815.8316 
-E_coul   =     14655.4790 E_long   =    -19522.3793 Press    =       508.0470 
-Volume   =     11002.0132 
-SHAKE stats (type/ave/delta) on step 360000
-  2 1.09003 1.2677e-06
-  4 0.945027 0
-  5 1.00003 3.54576e-06
-  6 109.47 0.000381191
----------------- Step   360000 ----- CPU =   1203.1141 (sec) ----------------
-TotEng   =     -3364.7046 KinEng   =       644.4080 Temp     =       297.5030 
-PotEng   =     -4009.1126 E_bond   =         0.1562 E_angle  =         5.6545 
-E_dihed  =         0.3922 E_impro  =         0.0000 E_vdwl   =       751.0579 
-E_coul   =     14758.1044 E_long   =    -19524.4777 Press    =       -66.1039 
-Volume   =     10890.6232 
-SHAKE stats (type/ave/delta) on step 365000
-  2 1.09011 1.53932e-06
-  4 0.945093 0
-  5 1.0001 6.53976e-06
-  6 109.47 0.000620583
----------------- Step   365000 ----- CPU =   1220.0385 (sec) ----------------
-TotEng   =     -3374.1005 KinEng   =       665.6413 Temp     =       307.3058 
-PotEng   =     -4039.7418 E_bond   =         2.4683 E_angle  =         5.9103 
-E_dihed  =         0.2360 E_impro  =         0.0000 E_vdwl   =       840.2634 
-E_coul   =     14633.9733 E_long   =    -19522.5930 Press    =      1058.5462 
-Volume   =     11054.9992 
-SHAKE stats (type/ave/delta) on step 370000
-  2 1.09001 7.85954e-07
-  4 0.945007 0
-  5 1.00001 5.65626e-06
-  6 109.47 0.000720764
----------------- Step   370000 ----- CPU =   1237.2228 (sec) ----------------
-TotEng   =     -3457.9433 KinEng   =       614.3117 Temp     =       283.6085 
-PotEng   =     -4072.2550 E_bond   =         0.6714 E_angle  =         3.7390 
-E_dihed  =         0.7909 E_impro  =         0.0000 E_vdwl   =       776.7063 
-E_coul   =     14664.8205 E_long   =    -19518.9831 Press    =      -569.0736 
-Volume   =     10973.8529 
-SHAKE stats (type/ave/delta) on step 375000
-  2 1.08995 6.35202e-07
-  4 0.944956 0
-  5 0.999955 4.83314e-06
-  6 109.47 0.000489793
----------------- Step   375000 ----- CPU =   1254.3207 (sec) ----------------
-TotEng   =     -3400.9387 KinEng   =       666.8594 Temp     =       307.8681 
-PotEng   =     -4067.7981 E_bond   =         0.4734 E_angle  =         3.8153 
-E_dihed  =         3.1182 E_impro  =         0.0000 E_vdwl   =       847.7864 
-E_coul   =     14603.8701 E_long   =    -19526.8614 Press    =      1021.3188 
-Volume   =     11120.4803 
-SHAKE stats (type/ave/delta) on step 380000
-  2 1.08992 1.19737e-06
-  4 0.944931 0
-  5 0.999928 4.35719e-06
-  6 109.47 0.000543346
----------------- Step   380000 ----- CPU =   1270.2068 (sec) ----------------
-TotEng   =     -3396.1025 KinEng   =       654.0505 Temp     =       301.9547 
-PotEng   =     -4050.1530 E_bond   =         0.4436 E_angle  =         4.1508 
-E_dihed  =         0.9697 E_impro  =         0.0000 E_vdwl   =       813.5728 
-E_coul   =     14653.3188 E_long   =    -19522.6087 Press    =       782.4612 
-Volume   =     10867.8760 
-SHAKE stats (type/ave/delta) on step 385000
-  2 1.08998 3.76999e-07
-  4 0.944982 0
-  5 0.999981 4.78201e-06
-  6 109.47 0.00042623
----------------- Step   385000 ----- CPU =   1286.2846 (sec) ----------------
-TotEng   =     -3385.3844 KinEng   =       658.0257 Temp     =       303.7899 
-PotEng   =     -4043.4101 E_bond   =         0.4190 E_angle  =         3.2068 
-E_dihed  =         0.6781 E_impro  =         0.0000 E_vdwl   =       741.1491 
-E_coul   =     14735.7197 E_long   =    -19524.5827 Press    =      -674.6062 
-Volume   =     11007.1962 
-SHAKE stats (type/ave/delta) on step 390000
-  2 1.08997 3.1716e-07
-  4 0.944972 0
-  5 0.999971 3.89273e-06
-  6 109.47 0.000455018
----------------- Step   390000 ----- CPU =   1301.6383 (sec) ----------------
-TotEng   =     -3337.9827 KinEng   =       669.7354 Temp     =       309.1959 
-PotEng   =     -4007.7181 E_bond   =         4.5357 E_angle  =         2.5775 
-E_dihed  =         0.2029 E_impro  =         0.0000 E_vdwl   =       707.8490 
-E_coul   =     14799.8807 E_long   =    -19522.7640 Press    =     -1691.5155 
-Volume   =     11368.8605 
-SHAKE stats (type/ave/delta) on step 395000
-  2 1.08989 5.77479e-07
-  4 0.944907 0
-  5 0.9999 5.45326e-06
-  6 109.47 0.000480698
----------------- Step   395000 ----- CPU =   1316.8964 (sec) ----------------
-TotEng   =     -3381.0268 KinEng   =       644.5147 Temp     =       297.5523 
-PotEng   =     -4025.5415 E_bond   =         1.0958 E_angle  =         2.1326 
-E_dihed  =         1.2384 E_impro  =         0.0000 E_vdwl   =       753.4816 
-E_coul   =     14740.7629 E_long   =    -19524.2528 Press    =       170.9164 
-Volume   =     10751.2667 
-SHAKE stats (type/ave/delta) on step 400000
-  2 1.08991 1.80739e-06
-  4 0.944919 0
-  5 0.999915 7.62658e-06
-  6 109.47 0.0006159
----------------- Step   400000 ----- CPU =   1332.3294 (sec) ----------------
-TotEng   =     -3341.4244 KinEng   =       659.8895 Temp     =       304.6503 
-PotEng   =     -4001.3139 E_bond   =         0.6876 E_angle  =         5.2884 
-E_dihed  =         0.0939 E_impro  =         0.0000 E_vdwl   =       714.5154 
-E_coul   =     14799.4326 E_long   =    -19521.3318 Press    =     -1046.0972 
-Volume   =     11015.2172 
-SHAKE stats (type/ave/delta) on step 405000
-  2 1.09006 1.60026e-06
-  4 0.945052 0
-  5 1.00006 4.76107e-06
-  6 109.47 0.000425771
----------------- Step   405000 ----- CPU =   1349.4700 (sec) ----------------
-TotEng   =     -3287.0280 KinEng   =       653.4161 Temp     =       301.6618 
-PotEng   =     -3940.4442 E_bond   =         0.5876 E_angle  =         3.7802 
-E_dihed  =         0.0252 E_impro  =         0.0000 E_vdwl   =       730.2816 
-E_coul   =     14845.9596 E_long   =    -19521.0785 Press    =      -233.2719 
-Volume   =     11041.7228 
-SHAKE stats (type/ave/delta) on step 410000
-  2 1.08992 2.24393e-06
-  4 0.944929 0
-  5 0.999925 7.79285e-06
-  6 109.47 0.000542957
----------------- Step   410000 ----- CPU =   1366.2587 (sec) ----------------
-TotEng   =     -3343.8564 KinEng   =       680.5934 Temp     =       314.2087 
-PotEng   =     -4024.4497 E_bond   =         0.1067 E_angle  =         2.0996 
-E_dihed  =         0.1673 E_impro  =         0.0000 E_vdwl   =       826.7883 
-E_coul   =     14667.2260 E_long   =    -19520.8377 Press    =      1385.0894 
-Volume   =     10817.6505 
-SHAKE stats (type/ave/delta) on step 415000
-  2 1.08999 5.23042e-07
-  4 0.94499 0
-  5 0.99999 5.34202e-06
-  6 109.47 0.00042026
----------------- Step   415000 ----- CPU =   1383.6048 (sec) ----------------
-TotEng   =     -3371.1595 KinEng   =       666.0480 Temp     =       307.4935 
-PotEng   =     -4037.2075 E_bond   =         1.0189 E_angle  =         2.9733 
-E_dihed  =         0.3542 E_impro  =         0.0000 E_vdwl   =       803.3436 
-E_coul   =     14680.6231 E_long   =    -19525.5207 Press    =       609.0351 
-Volume   =     10964.4967 
-SHAKE stats (type/ave/delta) on step 420000
-  2 1.08995 6.06822e-07
-  4 0.944957 0
-  5 0.999956 5.60492e-06
-  6 109.47 0.000499585
----------------- Step   420000 ----- CPU =   1400.8997 (sec) ----------------
-TotEng   =     -3342.6701 KinEng   =       662.1957 Temp     =       305.7150 
-PotEng   =     -4004.8657 E_bond   =         1.6467 E_angle  =         2.5987 
-E_dihed  =         1.1463 E_impro  =         0.0000 E_vdwl   =       770.1435 
-E_coul   =     14743.0877 E_long   =    -19523.4886 Press    =       662.7588 
-Volume   =     10813.6058 
-SHAKE stats (type/ave/delta) on step 425000
-  2 1.09001 1.06731e-06
-  4 0.945006 6.66134e-16
-  5 1.00001 5.73519e-06
-  6 109.47 0.000436467
----------------- Step   425000 ----- CPU =   1418.1609 (sec) ----------------
-TotEng   =     -3390.2382 KinEng   =       622.1198 Temp     =       287.2133 
-PotEng   =     -4012.3580 E_bond   =         0.2718 E_angle  =         3.5510 
-E_dihed  =         0.1512 E_impro  =         0.0000 E_vdwl   =       741.6027 
-E_coul   =     14765.9406 E_long   =    -19523.8753 Press    =      -397.8047 
-Volume   =     10895.9889 
-SHAKE stats (type/ave/delta) on step 430000
-  2 1.08991 5.78176e-07
-  4 0.944923 0
-  5 0.999919 4.33668e-06
-  6 109.47 0.000456808
----------------- Step   430000 ----- CPU =   1435.2264 (sec) ----------------
-TotEng   =     -3393.3257 KinEng   =       623.1686 Temp     =       287.6974 
-PotEng   =     -4016.4943 E_bond   =         0.0060 E_angle  =         4.2521 
-E_dihed  =         1.0972 E_impro  =         0.0000 E_vdwl   =       754.9174 
-E_coul   =     14746.1825 E_long   =    -19522.9496 Press    =       -51.1085 
-Volume   =     10880.4527 
-SHAKE stats (type/ave/delta) on step 435000
-  2 1.08999 9.29352e-07
-  4 0.944989 0
-  5 0.99999 4.32397e-06
-  6 109.47 0.000454042
----------------- Step   435000 ----- CPU =   1452.2772 (sec) ----------------
-TotEng   =     -3347.3481 KinEng   =       652.1489 Temp     =       301.0767 
-PotEng   =     -3999.4969 E_bond   =         1.0698 E_angle  =         3.3082 
-E_dihed  =         1.1117 E_impro  =         0.0000 E_vdwl   =       781.8085 
-E_coul   =     14737.4645 E_long   =    -19524.2597 Press    =       545.6903 
-Volume   =     10808.3791 
-SHAKE stats (type/ave/delta) on step 440000
-  2 1.08999 9.15212e-07
-  4 0.944993 0
-  5 0.999994 8.61666e-06
-  6 109.47 0.000549382
----------------- Step   440000 ----- CPU =   1469.0591 (sec) ----------------
-TotEng   =     -3370.0299 KinEng   =       650.4285 Temp     =       300.2825 
-PotEng   =     -4020.4584 E_bond   =         1.1808 E_angle  =         3.9673 
-E_dihed  =         2.7690 E_impro  =         0.0000 E_vdwl   =       753.1585 
-E_coul   =     14740.6407 E_long   =    -19522.1747 Press    =      -175.5310 
-Volume   =     10997.6450 
-SHAKE stats (type/ave/delta) on step 445000
-  2 1.0899 4.92689e-08
-  4 0.944912 0
-  5 0.999907 4.42843e-06
-  6 109.47 0.000350105
----------------- Step   445000 ----- CPU =   1486.3177 (sec) ----------------
-TotEng   =     -3431.4568 KinEng   =       637.3101 Temp     =       294.2262 
-PotEng   =     -4068.7670 E_bond   =         0.5773 E_angle  =         4.6647 
-E_dihed  =         0.5318 E_impro  =         0.0000 E_vdwl   =       842.7847 
-E_coul   =     14609.6143 E_long   =    -19526.9397 Press    =       896.6420 
-Volume   =     10913.2081 
-SHAKE stats (type/ave/delta) on step 450000
-  2 1.09001 2.71028e-06
-  4 0.945004 0
-  5 1.00001 7.33031e-06
-  6 109.47 0.000592013
----------------- Step   450000 ----- CPU =   1503.3936 (sec) ----------------
-TotEng   =     -3357.8457 KinEng   =       672.7443 Temp     =       310.5850 
-PotEng   =     -4030.5900 E_bond   =         0.5015 E_angle  =         5.6604 
-E_dihed  =         0.8723 E_impro  =         0.0000 E_vdwl   =       724.2378 
-E_coul   =     14762.9363 E_long   =    -19524.7983 Press    =      -438.5461 
-Volume   =     10701.3685 
-SHAKE stats (type/ave/delta) on step 455000
-  2 1.09009 8.88855e-07
-  4 0.945074 0
-  5 1.00008 5.59272e-06
-  6 109.47 0.000482408
----------------- Step   455000 ----- CPU =   1520.1883 (sec) ----------------
-TotEng   =     -3417.0352 KinEng   =       618.1849 Temp     =       285.3966 
-PotEng   =     -4035.2201 E_bond   =         0.2009 E_angle  =         4.2584 
-E_dihed  =         0.2602 E_impro  =         0.0000 E_vdwl   =       740.6779 
-E_coul   =     14743.4611 E_long   =    -19524.0786 Press    =      -404.5270 
-Volume   =     10896.3826 
-SHAKE stats (type/ave/delta) on step 460000
-  2 1.08995 3.23681e-06
-  4 0.944956 0
-  5 0.999954 6.5967e-06
-  6 109.47 0.000550404
----------------- Step   460000 ----- CPU =   1536.8529 (sec) ----------------
-TotEng   =     -3429.9728 KinEng   =       639.4982 Temp     =       295.2363 
-PotEng   =     -4069.4711 E_bond   =         0.2252 E_angle  =         8.7515 
-E_dihed  =         1.0502 E_impro  =         0.0000 E_vdwl   =       741.2107 
-E_coul   =     14703.3123 E_long   =    -19524.0210 Press    =      -599.8092 
-Volume   =     10852.9270 
-SHAKE stats (type/ave/delta) on step 465000
-  2 1.09001 3.26702e-07
-  4 0.945009 0
-  5 1.00001 3.98256e-06
-  6 109.47 0.000347361
----------------- Step   465000 ----- CPU =   1553.6261 (sec) ----------------
-TotEng   =     -3396.1531 KinEng   =       638.3398 Temp     =       294.7015 
-PotEng   =     -4034.4929 E_bond   =         0.4798 E_angle  =         6.5089 
-E_dihed  =         0.1084 E_impro  =         0.0000 E_vdwl   =       811.2719 
-E_coul   =     14672.3552 E_long   =    -19525.2170 Press    =       965.9626 
-Volume   =     10801.5903 
-SHAKE stats (type/ave/delta) on step 470000
-  2 1.09001 1.02709e-06
-  4 0.94501 0
-  5 1.00001 6.23374e-06
-  6 109.47 0.000556454
----------------- Step   470000 ----- CPU =   1570.2776 (sec) ----------------
-TotEng   =     -3439.0759 KinEng   =       631.4943 Temp     =       291.5412 
-PotEng   =     -4070.5702 E_bond   =         0.1215 E_angle  =         4.7027 
-E_dihed  =         0.3742 E_impro  =         0.0000 E_vdwl   =       792.3427 
-E_coul   =     14658.2959 E_long   =    -19526.4072 Press    =       370.3188 
-Volume   =     10786.9617 
-SHAKE stats (type/ave/delta) on step 475000
-  2 1.08993 1.64749e-06
-  4 0.94494 0
-  5 0.999937 6.95141e-06
-  6 109.47 0.000777176
----------------- Step   475000 ----- CPU =   1586.9323 (sec) ----------------
-TotEng   =     -3370.0810 KinEng   =       641.5207 Temp     =       296.1700 
-PotEng   =     -4011.6017 E_bond   =         0.1605 E_angle  =         4.3252 
-E_dihed  =         2.8585 E_impro  =         0.0000 E_vdwl   =       803.8742 
-E_coul   =     14698.9386 E_long   =    -19521.7586 Press    =       711.0633 
-Volume   =     11020.9659 
-SHAKE stats (type/ave/delta) on step 480000
-  2 1.09001 2.96347e-07
-  4 0.945012 0
-  5 1.00001 3.68444e-06
-  6 109.47 0.000387062
----------------- Step   480000 ----- CPU =   1603.6475 (sec) ----------------
-TotEng   =     -3326.0508 KinEng   =       657.2689 Temp     =       303.4405 
-PotEng   =     -3983.3197 E_bond   =         0.3373 E_angle  =         5.2392 
-E_dihed  =         0.4116 E_impro  =         0.0000 E_vdwl   =       741.6009 
-E_coul   =     14792.6470 E_long   =    -19523.5559 Press    =      -174.9075 
-Volume   =     10971.8890 
-SHAKE stats (type/ave/delta) on step 485000
-  2 1.09003 1.52518e-06
-  4 0.945022 0
-  5 1.00002 4.95675e-06
-  6 109.47 0.000458824
----------------- Step   485000 ----- CPU =   1620.4555 (sec) ----------------
-TotEng   =     -3370.9165 KinEng   =       644.8641 Temp     =       297.7136 
-PotEng   =     -4015.7806 E_bond   =         0.8026 E_angle  =         5.3537 
-E_dihed  =         3.0510 E_impro  =         0.0000 E_vdwl   =       778.5588 
-E_coul   =     14719.5251 E_long   =    -19523.0718 Press    =       417.6082 
-Volume   =     10877.4888 
-SHAKE stats (type/ave/delta) on step 490000
-  2 1.08989 1.51165e-06
-  4 0.944906 0
-  5 0.999901 4.55963e-06
-  6 109.47 0.000464789
----------------- Step   490000 ----- CPU =   1637.4896 (sec) ----------------
-TotEng   =     -3377.0790 KinEng   =       644.1970 Temp     =       297.4056 
-PotEng   =     -4021.2760 E_bond   =         0.0464 E_angle  =         6.1495 
-E_dihed  =         1.1580 E_impro  =         0.0000 E_vdwl   =       801.7749 
-E_coul   =     14694.2582 E_long   =    -19524.6630 Press    =       749.2262 
-Volume   =     10936.5783 
-SHAKE stats (type/ave/delta) on step 495000
-  2 1.08997 6.66632e-07
-  4 0.944971 0
-  5 0.999971 4.26714e-06
-  6 109.47 0.000359576
----------------- Step   495000 ----- CPU =   1654.8603 (sec) ----------------
-TotEng   =     -3330.0378 KinEng   =       648.1560 Temp     =       299.2334 
-PotEng   =     -3978.1939 E_bond   =         0.3641 E_angle  =         4.4694 
-E_dihed  =         0.2110 E_impro  =         0.0000 E_vdwl   =       740.7256 
-E_coul   =     14797.6664 E_long   =    -19521.6304 Press    =      -122.9939 
-Volume   =     11068.0287 
-SHAKE stats (type/ave/delta) on step 500000
-  2 1.09002 3.6892e-06
-  4 0.945011 0
-  5 1.00002 1.68297e-05
-  6 109.47 0.000959669
----------------- Step   500000 ----- CPU =   1672.0135 (sec) ----------------
-TotEng   =     -3393.0723 KinEng   =       648.4887 Temp     =       299.3870 
-PotEng   =     -4041.5610 E_bond   =         0.4871 E_angle  =         3.9903 
-E_dihed  =         0.0887 E_impro  =         0.0000 E_vdwl   =       759.9683 
-E_coul   =     14717.4403 E_long   =    -19523.5357 Press    =      -869.1048 
-Volume   =     11214.0144 
-SHAKE stats (type/ave/delta) on step 505000
-  2 1.08998 1.27946e-06
-  4 0.944983 0
-  5 0.999983 7.92992e-06
-  6 109.47 0.000868958
----------------- Step   505000 ----- CPU =   1688.1110 (sec) ----------------
-TotEng   =     -3382.3634 KinEng   =       680.5425 Temp     =       314.1852 
-PotEng   =     -4062.9059 E_bond   =         1.0808 E_angle  =         4.2784 
-E_dihed  =         0.4004 E_impro  =         0.0000 E_vdwl   =       724.0884 
-E_coul   =     14735.1967 E_long   =    -19527.9505 Press    =      -871.1084 
-Volume   =     10886.5091 
-SHAKE stats (type/ave/delta) on step 510000
-  2 1.09006 7.81721e-07
-  4 0.945051 0
-  5 1.00005 6.37118e-06
-  6 109.47 0.000622826
----------------- Step   510000 ----- CPU =   1703.9081 (sec) ----------------
-TotEng   =     -3393.8284 KinEng   =       632.9900 Temp     =       292.2317 
-PotEng   =     -4026.8184 E_bond   =         0.7866 E_angle  =         3.5353 
-E_dihed  =         0.3177 E_impro  =         0.0000 E_vdwl   =       797.6889 
-E_coul   =     14691.9942 E_long   =    -19521.1411 Press    =       406.8740 
-Volume   =     11070.4658 
-SHAKE stats (type/ave/delta) on step 515000
-  2 1.08992 1.14244e-06
-  4 0.944931 0
-  5 0.999927 5.20337e-06
-  6 109.47 0.000535923
----------------- Step   515000 ----- CPU =   1719.5190 (sec) ----------------
-TotEng   =     -3407.7412 KinEng   =       662.6632 Temp     =       305.9309 
-PotEng   =     -4070.4044 E_bond   =         0.2972 E_angle  =         5.1339 
-E_dihed  =         1.2970 E_impro  =         0.0000 E_vdwl   =       784.7618 
-E_coul   =     14663.5895 E_long   =    -19525.4838 Press    =       -16.6519 
-Volume   =     10875.8599 
-SHAKE stats (type/ave/delta) on step 520000
-  2 1.0899 2.20884e-06
-  4 0.944913 0
-  5 0.999909 6.78812e-06
-  6 109.47 0.000683026
----------------- Step   520000 ----- CPU =   1735.3256 (sec) ----------------
-TotEng   =     -3455.8176 KinEng   =       624.6776 Temp     =       288.3941 
-PotEng   =     -4080.4953 E_bond   =         0.5049 E_angle  =         3.1651 
-E_dihed  =         0.4036 E_impro  =         0.0000 E_vdwl   =       784.8227 
-E_coul   =     14654.2418 E_long   =    -19523.6334 Press    =      -350.5367 
-Volume   =     10947.0154 
-SHAKE stats (type/ave/delta) on step 525000
-  2 1.08995 1.47469e-06
-  4 0.944959 0
-  5 0.999957 7.67192e-06
-  6 109.47 0.000662299
----------------- Step   525000 ----- CPU =   1751.1576 (sec) ----------------
-TotEng   =     -3443.7886 KinEng   =       624.5098 Temp     =       288.3167 
-PotEng   =     -4068.2984 E_bond   =         0.0455 E_angle  =         4.5661 
-E_dihed  =         0.3720 E_impro  =         0.0000 E_vdwl   =       794.2425 
-E_coul   =     14658.4947 E_long   =    -19526.0193 Press    =      -192.0671 
-Volume   =     11074.0206 
-SHAKE stats (type/ave/delta) on step 530000
-  2 1.08999 7.32769e-07
-  4 0.944988 0
-  5 0.999989 5.54523e-06
-  6 109.47 0.000441393
----------------- Step   530000 ----- CPU =   1768.1368 (sec) ----------------
-TotEng   =     -3419.8957 KinEng   =       620.0495 Temp     =       286.2575 
-PotEng   =     -4039.9451 E_bond   =         2.3578 E_angle  =         3.0514 
-E_dihed  =         0.8041 E_impro  =         0.0000 E_vdwl   =       874.6601 
-E_coul   =     14604.2936 E_long   =    -19525.1122 Press    =      2316.7030 
-Volume   =     10809.7855 
-SHAKE stats (type/ave/delta) on step 535000
-  2 1.08987 2.79455e-06
-  4 0.944888 0
-  5 0.999881 8.60595e-06
-  6 109.47 0.000728732
----------------- Step   535000 ----- CPU =   1785.1528 (sec) ----------------
-TotEng   =     -3306.7571 KinEng   =       677.8057 Temp     =       312.9217 
-PotEng   =     -3984.5628 E_bond   =         0.0183 E_angle  =         3.3556 
-E_dihed  =         1.3503 E_impro  =         0.0000 E_vdwl   =       781.2852 
-E_coul   =     14755.4618 E_long   =    -19526.0340 Press    =       924.5610 
-Volume   =     10864.5960 
-SHAKE stats (type/ave/delta) on step 540000
-  2 1.08997 4.26147e-07
-  4 0.944976 0
-  5 0.999975 6.15011e-06
-  6 109.47 0.000487554
----------------- Step   540000 ----- CPU =   1802.1999 (sec) ----------------
-TotEng   =     -3374.9598 KinEng   =       649.0543 Temp     =       299.6481 
-PotEng   =     -4024.0141 E_bond   =         0.6901 E_angle  =         3.1557 
-E_dihed  =         0.3464 E_impro  =         0.0000 E_vdwl   =       782.0326 
-E_coul   =     14713.7595 E_long   =    -19523.9984 Press    =       311.4259 
-Volume   =     10873.6537 
-SHAKE stats (type/ave/delta) on step 545000
-  2 1.09008 2.7972e-06
-  4 0.945069 0
-  5 1.00007 8.42275e-06
-  6 109.47 0.000729401
----------------- Step   545000 ----- CPU =   1819.2000 (sec) ----------------
-TotEng   =     -3363.2827 KinEng   =       643.8556 Temp     =       297.2480 
-PotEng   =     -4007.1383 E_bond   =         0.6162 E_angle  =         4.1576 
-E_dihed  =         1.9247 E_impro  =         0.0000 E_vdwl   =       777.0079 
-E_coul   =     14733.6089 E_long   =    -19524.4534 Press    =       137.1874 
-Volume   =     11001.8032 
-SHAKE stats (type/ave/delta) on step 550000
-  2 1.08981 5.80618e-07
-  4 0.944839 0
-  5 0.99983 3.9528e-06
-  6 109.47 0.000373209
----------------- Step   550000 ----- CPU =   1836.4762 (sec) ----------------
-TotEng   =     -3457.9358 KinEng   =       634.4982 Temp     =       292.9280 
-PotEng   =     -4092.4340 E_bond   =         0.2718 E_angle  =         5.1544 
-E_dihed  =         0.8334 E_impro  =         0.0000 E_vdwl   =       733.0731 
-E_coul   =     14693.5660 E_long   =    -19525.3326 Press    =     -1356.9833 
-Volume   =     11036.1128 
-SHAKE stats (type/ave/delta) on step 555000
-  2 1.08993 1.83051e-06
-  4 0.944942 0
-  5 0.999939 4.04421e-06
-  6 109.47 0.000404012
----------------- Step   555000 ----- CPU =   1853.8428 (sec) ----------------
-TotEng   =     -3419.3223 KinEng   =       638.6669 Temp     =       294.8525 
-PotEng   =     -4057.9892 E_bond   =         0.3750 E_angle  =         2.8854 
-E_dihed  =         0.7681 E_impro  =         0.0000 E_vdwl   =       826.5958 
-E_coul   =     14636.9528 E_long   =    -19525.5664 Press    =      1086.7927 
-Volume   =     10871.5024 
-SHAKE stats (type/ave/delta) on step 560000
-  2 1.08998 9.19455e-07
-  4 0.944979 0
-  5 0.999979 4.12021e-06
-  6 109.47 0.000432057
----------------- Step   560000 ----- CPU =   1871.1901 (sec) ----------------
-TotEng   =     -3412.1027 KinEng   =       642.1783 Temp     =       296.4737 
-PotEng   =     -4054.2810 E_bond   =         0.4458 E_angle  =         2.0328 
-E_dihed  =         1.5502 E_impro  =         0.0000 E_vdwl   =       756.7921 
-E_coul   =     14710.0991 E_long   =    -19525.2009 Press    =       -25.7503 
-Volume   =     10669.8619 
-SHAKE stats (type/ave/delta) on step 565000
-  2 1.09007 1.28648e-06
-  4 0.945058 0
-  5 1.00006 1.0484e-05
-  6 109.47 0.000888594
----------------- Step   565000 ----- CPU =   1888.3530 (sec) ----------------
-TotEng   =     -3385.3111 KinEng   =       636.3873 Temp     =       293.8001 
-PotEng   =     -4021.6984 E_bond   =         0.6260 E_angle  =         3.5896 
-E_dihed  =         0.5828 E_impro  =         0.0000 E_vdwl   =       748.9134 
-E_coul   =     14746.6855 E_long   =    -19522.0957 Press    =       -47.0357 
-Volume   =     10785.4215 
-SHAKE stats (type/ave/delta) on step 570000
-  2 1.08995 8.03426e-07
-  4 0.944958 1.44329e-15
-  5 0.999956 8.12303e-06
-  6 109.47 0.000612885
----------------- Step   570000 ----- CPU =   1905.5694 (sec) ----------------
-TotEng   =     -3373.4685 KinEng   =       651.4872 Temp     =       300.7713 
-PotEng   =     -4024.9557 E_bond   =         0.1310 E_angle  =         2.3577 
-E_dihed  =         0.5990 E_impro  =         0.0000 E_vdwl   =       762.4715 
-E_coul   =     14735.2187 E_long   =    -19525.7336 Press    =      -428.7381 
-Volume   =     11129.0028 
-SHAKE stats (type/ave/delta) on step 575000
-  2 1.09004 6.0499e-07
-  4 0.945037 0
-  5 1.00004 3.81811e-06
-  6 109.47 0.000461844
----------------- Step   575000 ----- CPU =   1922.8349 (sec) ----------------
-TotEng   =     -3385.8465 KinEng   =       656.0085 Temp     =       302.8586 
-PotEng   =     -4041.8550 E_bond   =         0.1710 E_angle  =         7.1030 
-E_dihed  =         0.4709 E_impro  =         0.0000 E_vdwl   =       773.4015 
-E_coul   =     14704.3124 E_long   =    -19527.3138 Press    =      -141.5534 
-Volume   =     11005.0281 
-SHAKE stats (type/ave/delta) on step 580000
-  2 1.09015 1.80916e-06
-  4 0.945128 0
-  5 1.00014 6.76263e-06
-  6 109.47 0.000668751
----------------- Step   580000 ----- CPU =   1939.3978 (sec) ----------------
-TotEng   =     -3406.0555 KinEng   =       636.5984 Temp     =       293.8976 
-PotEng   =     -4042.6540 E_bond   =         0.5673 E_angle  =         5.7173 
-E_dihed  =         1.4719 E_impro  =         0.0000 E_vdwl   =       798.5427 
-E_coul   =     14673.3396 E_long   =    -19522.2928 Press    =       517.7641 
-Volume   =     10893.5510 
-SHAKE stats (type/ave/delta) on step 585000
-  2 1.08999 1.43827e-06
-  4 0.944995 0
-  5 0.999994 6.87023e-06
-  6 109.47 0.000455201
----------------- Step   585000 ----- CPU =   1956.5357 (sec) ----------------
-TotEng   =     -3359.6348 KinEng   =       638.8281 Temp     =       294.9269 
-PotEng   =     -3998.4628 E_bond   =         0.2231 E_angle  =         3.0225 
-E_dihed  =         0.9528 E_impro  =         0.0000 E_vdwl   =       727.3115 
-E_coul   =     14793.4471 E_long   =    -19523.4199 Press    =      -726.9474 
-Volume   =     11112.4710 
-SHAKE stats (type/ave/delta) on step 590000
-  2 1.08995 4.45304e-06
-  4 0.94496 0
-  5 0.999959 8.51957e-06
-  6 109.47 0.000744028
----------------- Step   590000 ----- CPU =   1973.4890 (sec) ----------------
-TotEng   =     -3353.6447 KinEng   =       654.1609 Temp     =       302.0056 
-PotEng   =     -4007.8056 E_bond   =         0.4431 E_angle  =         5.2678 
-E_dihed  =         2.6987 E_impro  =         0.0000 E_vdwl   =       774.9805 
-E_coul   =     14733.0767 E_long   =    -19524.2723 Press    =      -187.5332 
-Volume   =     11232.5645 
-SHAKE stats (type/ave/delta) on step 595000
-  2 1.09003 3.59692e-06
-  4 0.945029 0
-  5 1.00003 9.62297e-06
-  6 109.47 0.00101026
----------------- Step   595000 ----- CPU =   1990.4544 (sec) ----------------
-TotEng   =     -3427.0144 KinEng   =       644.9055 Temp     =       297.7327 
-PotEng   =     -4071.9199 E_bond   =         0.3055 E_angle  =         3.2346 
-E_dihed  =         0.1120 E_impro  =         0.0000 E_vdwl   =       790.5445 
-E_coul   =     14659.7794 E_long   =    -19525.8958 Press    =       -21.9216 
-Volume   =     10885.9795 
-SHAKE stats (type/ave/delta) on step 600000
-  2 1.09002 3.63464e-07
-  4 0.945017 0
-  5 1.00002 3.89083e-06
-  6 109.47 0.000378641
----------------- Step   600000 ----- CPU =   2007.4001 (sec) ----------------
-TotEng   =     -3391.8244 KinEng   =       641.2314 Temp     =       296.0365 
-PotEng   =     -4033.0558 E_bond   =         0.1273 E_angle  =         5.1785 
-E_dihed  =         0.4577 E_impro  =         0.0000 E_vdwl   =       780.4353 
-E_coul   =     14706.0186 E_long   =    -19525.2731 Press    =        53.8015 
-Volume   =     11026.1352 
-SHAKE stats (type/ave/delta) on step 605000
-  2 1.08997 3.89215e-06
-  4 0.944979 0
-  5 0.999977 1.04308e-05
-  6 109.47 0.000948888
----------------- Step   605000 ----- CPU =   2024.2041 (sec) ----------------
-TotEng   =     -3332.6348 KinEng   =       658.7212 Temp     =       304.1110 
-PotEng   =     -3991.3559 E_bond   =         0.7185 E_angle  =         4.9603 
-E_dihed  =         0.6309 E_impro  =         0.0000 E_vdwl   =       799.9139 
-E_coul   =     14726.6715 E_long   =    -19524.2511 Press    =      1421.2980 
-Volume   =     10765.9404 
-SHAKE stats (type/ave/delta) on step 610000
-  2 1.09007 1.00772e-06
-  4 0.945059 0
-  5 1.00006 6.84919e-06
-  6 109.47 0.000609613
----------------- Step   610000 ----- CPU =   2040.6367 (sec) ----------------
-TotEng   =     -3382.2400 KinEng   =       632.9158 Temp     =       292.1974 
-PotEng   =     -4015.1558 E_bond   =         1.1332 E_angle  =         4.3723 
-E_dihed  =         0.8049 E_impro  =         0.0000 E_vdwl   =       758.1861 
-E_coul   =     14743.1371 E_long   =    -19522.7894 Press    =      -295.5942 
-Volume   =     10964.7547 
-SHAKE stats (type/ave/delta) on step 615000
-  2 1.09016 9.04182e-08
-  4 0.945138 0
-  5 1.00015 3.61485e-06
-  6 109.47 0.000350307
----------------- Step   615000 ----- CPU =   2057.1857 (sec) ----------------
-TotEng   =     -3361.7780 KinEng   =       645.3683 Temp     =       297.9464 
-PotEng   =     -4007.1463 E_bond   =         0.1831 E_angle  =         6.2125 
-E_dihed  =         0.5802 E_impro  =         0.0000 E_vdwl   =       772.8743 
-E_coul   =     14736.0904 E_long   =    -19523.0867 Press    =       226.2977 
-Volume   =     11037.1669 
-SHAKE stats (type/ave/delta) on step 620000
-  2 1.09005 4.00626e-06
-  4 0.945042 0
-  5 1.00004 1.11813e-05
-  6 109.47 0.000854289
----------------- Step   620000 ----- CPU =   2073.8164 (sec) ----------------
-TotEng   =     -3390.9219 KinEng   =       644.1474 Temp     =       297.3827 
-PotEng   =     -4035.0693 E_bond   =         2.4789 E_angle  =         5.3080 
-E_dihed  =         0.3232 E_impro  =         0.0000 E_vdwl   =       795.5821 
-E_coul   =     14683.8181 E_long   =    -19522.5797 Press    =       477.6736 
-Volume   =     10758.6400 
-SHAKE stats (type/ave/delta) on step 625000
-  2 1.08993 9.01572e-07
-  4 0.944943 0
-  5 0.99994 5.88495e-06
-  6 109.47 0.000459987
----------------- Step   625000 ----- CPU =   2090.3563 (sec) ----------------
-TotEng   =     -3341.4003 KinEng   =       658.0705 Temp     =       303.8106 
-PotEng   =     -3999.4707 E_bond   =         0.0879 E_angle  =         4.1536 
-E_dihed  =         0.3626 E_impro  =         0.0000 E_vdwl   =       763.3885 
-E_coul   =     14756.3052 E_long   =    -19523.7685 Press    =       263.9200 
-Volume   =     11048.0377 
-SHAKE stats (type/ave/delta) on step 630000
-  2 1.09008 4.0552e-07
-  4 0.945067 0
-  5 1.00007 3.80097e-06
-  6 109.47 0.000373687
----------------- Step   630000 ----- CPU =   2106.1499 (sec) ----------------
-TotEng   =     -3383.3076 KinEng   =       661.2133 Temp     =       305.2615 
-PotEng   =     -4044.5209 E_bond   =         0.7228 E_angle  =         5.3979 
-E_dihed  =         0.1487 E_impro  =         0.0000 E_vdwl   =       726.9963 
-E_coul   =     14746.7355 E_long   =    -19524.5222 Press    =      -735.9769 
-Volume   =     10971.2497 
-SHAKE stats (type/ave/delta) on step 635000
-  2 1.08995 4.83585e-07
-  4 0.944955 0
-  5 0.999953 5.20233e-06
-  6 109.47 0.000442198
----------------- Step   635000 ----- CPU =   2121.9950 (sec) ----------------
-TotEng   =     -3381.1018 KinEng   =       632.0386 Temp     =       291.7924 
-PotEng   =     -4013.1404 E_bond   =         0.4550 E_angle  =         3.7050 
-E_dihed  =         0.9980 E_impro  =         0.0000 E_vdwl   =       762.5608 
-E_coul   =     14742.8332 E_long   =    -19523.6924 Press    =       501.0542 
-Volume   =     10581.4404 
-SHAKE stats (type/ave/delta) on step 640000
-  2 1.09004 1.10029e-06
-  4 0.945034 0
-  5 1.00004 4.68367e-06
-  6 109.47 0.000418042
----------------- Step   640000 ----- CPU =   2137.3850 (sec) ----------------
-TotEng   =     -3433.7665 KinEng   =       632.5628 Temp     =       292.0344 
-PotEng   =     -4066.3293 E_bond   =         1.1181 E_angle  =         3.7478 
-E_dihed  =         0.1054 E_impro  =         0.0000 E_vdwl   =       771.5090 
-E_coul   =     14681.4695 E_long   =    -19524.2791 Press    =      -350.4283 
-Volume   =     10977.4857 
-SHAKE stats (type/ave/delta) on step 645000
-  2 1.08999 1.14258e-06
-  4 0.94499 0
-  5 0.99999 4.84649e-06
-  6 109.47 0.000514074
----------------- Step   645000 ----- CPU =   2153.6321 (sec) ----------------
-TotEng   =     -3392.8217 KinEng   =       613.8882 Temp     =       283.4130 
-PotEng   =     -4006.7098 E_bond   =         0.5503 E_angle  =         1.9460 
-E_dihed  =         0.0171 E_impro  =         0.0000 E_vdwl   =       740.4303 
-E_coul   =     14775.0338 E_long   =    -19524.6874 Press    =      -960.3374 
-Volume   =     11162.0216 
-SHAKE stats (type/ave/delta) on step 650000
-  2 1.08999 1.18795e-06
-  4 0.944989 0
-  5 0.99999 8.62951e-06
-  6 109.47 0.000665256
----------------- Step   650000 ----- CPU =   2169.7838 (sec) ----------------
-TotEng   =     -3379.8869 KinEng   =       680.5795 Temp     =       314.2023 
-PotEng   =     -4060.4664 E_bond   =         0.3250 E_angle  =         3.1568 
-E_dihed  =         1.0308 E_impro  =         0.0000 E_vdwl   =       743.1038 
-E_coul   =     14714.6850 E_long   =    -19522.7677 Press    =      -651.4285 
-Volume   =     10871.1094 
-SHAKE stats (type/ave/delta) on step 655000
-  2 1.08993 1.16214e-06
-  4 0.944939 0
-  5 0.999936 3.75661e-06
-  6 109.47 0.000391245
----------------- Step   655000 ----- CPU =   2187.1735 (sec) ----------------
-TotEng   =     -3338.2694 KinEng   =       655.0226 Temp     =       302.4035 
-PotEng   =     -3993.2920 E_bond   =         1.0948 E_angle  =         3.2623 
-E_dihed  =         0.0786 E_impro  =         0.0000 E_vdwl   =       761.5168 
-E_coul   =     14764.4705 E_long   =    -19523.7150 Press    =      -200.2034 
-Volume   =     11230.5996 
-SHAKE stats (type/ave/delta) on step 660000
-  2 1.09006 9.54499e-07
-  4 0.945054 0
-  5 1.00006 3.83511e-06
-  6 109.47 0.0003994
----------------- Step   660000 ----- CPU =   2204.2673 (sec) ----------------
-TotEng   =     -3299.2721 KinEng   =       670.4007 Temp     =       309.5030 
-PotEng   =     -3969.6728 E_bond   =         0.4709 E_angle  =         4.7160 
-E_dihed  =         0.2331 E_impro  =         0.0000 E_vdwl   =       760.6538 
-E_coul   =     14787.7774 E_long   =    -19523.5240 Press    =       521.5078 
-Volume   =     10878.0820 
-SHAKE stats (type/ave/delta) on step 665000
-  2 1.09001 3.96802e-06
-  4 0.945013 0
-  5 1.00001 1.1595e-05
-  6 109.47 0.000781327
----------------- Step   665000 ----- CPU =   2221.1573 (sec) ----------------
-TotEng   =     -3373.2611 KinEng   =       638.1207 Temp     =       294.6004 
-PotEng   =     -4011.3819 E_bond   =         0.3379 E_angle  =         3.3448 
-E_dihed  =         0.7986 E_impro  =         0.0000 E_vdwl   =       719.4718 
-E_coul   =     14790.6900 E_long   =    -19526.0251 Press    =      -813.8978 
-Volume   =     10903.4579 
-SHAKE stats (type/ave/delta) on step 670000
-  2 1.08997 1.27437e-06
-  4 0.94497 0
-  5 0.999969 5.07431e-06
-  6 109.47 0.000485576
----------------- Step   670000 ----- CPU =   2238.6731 (sec) ----------------
-TotEng   =     -3394.9452 KinEng   =       644.7915 Temp     =       297.6801 
-PotEng   =     -4039.7367 E_bond   =         0.1685 E_angle  =         3.5506 
-E_dihed  =         0.9383 E_impro  =         0.0000 E_vdwl   =       686.9271 
-E_coul   =     14795.3221 E_long   =    -19526.6432 Press    =     -1718.8436 
-Volume   =     10949.1526 
-SHAKE stats (type/ave/delta) on step 675000
-  2 1.08996 1.06636e-06
-  4 0.944962 0
-  5 0.999962 4.79586e-06
-  6 109.47 0.000694253
----------------- Step   675000 ----- CPU =   2256.0094 (sec) ----------------
-TotEng   =     -3427.2262 KinEng   =       637.3277 Temp     =       294.2343 
-PotEng   =     -4064.5539 E_bond   =         0.9837 E_angle  =         4.0225 
-E_dihed  =         0.5557 E_impro  =         0.0000 E_vdwl   =       781.5461 
-E_coul   =     14672.7785 E_long   =    -19524.4403 Press    =       380.2276 
-Volume   =     10761.0599 
-SHAKE stats (type/ave/delta) on step 680000
-  2 1.0901 6.73787e-07
-  4 0.945088 0
-  5 1.00009 4.88273e-06
-  6 109.47 0.000451222
----------------- Step   680000 ----- CPU =   2273.4247 (sec) ----------------
-TotEng   =     -3417.4682 KinEng   =       659.9508 Temp     =       304.6786 
-PotEng   =     -4077.4190 E_bond   =         0.1560 E_angle  =         3.6896 
-E_dihed  =         0.2875 E_impro  =         0.0000 E_vdwl   =       756.6546 
-E_coul   =     14686.9923 E_long   =    -19525.1990 Press    =      -515.7447 
-Volume   =     10829.5186 
-SHAKE stats (type/ave/delta) on step 685000
-  2 1.09 1.84605e-06
-  4 0.944997 0
-  5 0.999999 8.12759e-06
-  6 109.47 0.00065012
----------------- Step   685000 ----- CPU =   2291.0383 (sec) ----------------
-TotEng   =     -3451.6837 KinEng   =       636.0240 Temp     =       293.6324 
-PotEng   =     -4087.7077 E_bond   =         1.2157 E_angle  =         3.2001 
-E_dihed  =         1.7698 E_impro  =         0.0000 E_vdwl   =       811.7225 
-E_coul   =     14618.0671 E_long   =    -19523.6830 Press    =       669.7807 
-Volume   =     10731.7311 
-SHAKE stats (type/ave/delta) on step 690000
-  2 1.08991 1.50339e-06
-  4 0.94492 0
-  5 0.999917 9.70959e-06
-  6 109.47 0.000637995
----------------- Step   690000 ----- CPU =   2308.0911 (sec) ----------------
-TotEng   =     -3392.3814 KinEng   =       653.6006 Temp     =       301.7469 
-PotEng   =     -4045.9820 E_bond   =         1.5704 E_angle  =         6.1084 
-E_dihed  =         1.8420 E_impro  =         0.0000 E_vdwl   =       784.8589 
-E_coul   =     14682.6936 E_long   =    -19523.0554 Press    =      -143.9003 
-Volume   =     11058.3179 
-SHAKE stats (type/ave/delta) on step 695000
-  2 1.08999 6.68906e-06
-  4 0.944995 0
-  5 0.999996 1.04656e-05
-  6 109.47 0.000847128
----------------- Step   695000 ----- CPU =   2325.0785 (sec) ----------------
-TotEng   =     -3375.1354 KinEng   =       652.8897 Temp     =       301.4188 
-PotEng   =     -4028.0252 E_bond   =         0.7906 E_angle  =         5.7754 
-E_dihed  =         1.2712 E_impro  =         0.0000 E_vdwl   =       760.3818 
-E_coul   =     14725.8304 E_long   =    -19522.0746 Press    =      -378.1877 
-Volume   =     11101.4550 
-SHAKE stats (type/ave/delta) on step 700000
-  2 1.09011 4.7823e-07
-  4 0.945096 0
-  5 1.0001 4.75318e-06
-  6 109.47 0.000483187
----------------- Step   700000 ----- CPU =   2342.2721 (sec) ----------------
-TotEng   =     -3410.3445 KinEng   =       672.1026 Temp     =       310.2887 
-PotEng   =     -4082.4471 E_bond   =         2.0874 E_angle  =         4.2979 
-E_dihed  =         0.1582 E_impro  =         0.0000 E_vdwl   =       782.6019 
-E_coul   =     14653.6061 E_long   =    -19525.1985 Press    =      -301.4008 
-Volume   =     10879.6530 
-SHAKE stats (type/ave/delta) on step 705000
-  2 1.08987 2.76545e-06
-  4 0.944889 0
-  5 0.999883 7.75452e-06
-  6 109.47 0.00060266
----------------- Step   705000 ----- CPU =   2359.4334 (sec) ----------------
-TotEng   =     -3375.0050 KinEng   =       636.1284 Temp     =       293.6806 
-PotEng   =     -4011.1334 E_bond   =         0.0391 E_angle  =         5.9031 
-E_dihed  =         0.8404 E_impro  =         0.0000 E_vdwl   =       707.9153 
-E_coul   =     14800.1424 E_long   =    -19525.9735 Press    =     -1152.7971 
-Volume   =     10996.2518 
-SHAKE stats (type/ave/delta) on step 710000
-  2 1.09 1.47497e-06
-  4 0.944999 3.33067e-16
-  5 1 6.35816e-06
-  6 109.47 0.000476458
----------------- Step   710000 ----- CPU =   2376.5990 (sec) ----------------
-TotEng   =     -3404.5250 KinEng   =       657.6858 Temp     =       303.6330 
-PotEng   =     -4062.2108 E_bond   =         0.0930 E_angle  =         8.0852 
-E_dihed  =         0.9411 E_impro  =         0.0000 E_vdwl   =       833.4096 
-E_coul   =     14616.4197 E_long   =    -19521.1594 Press    =       757.7900 
-Volume   =     11008.2078 
-SHAKE stats (type/ave/delta) on step 715000
-  2 1.09004 2.7133e-07
-  4 0.945035 0
-  5 1.00004 5.0765e-06
-  6 109.47 0.000427261
----------------- Step   715000 ----- CPU =   2393.5160 (sec) ----------------
-TotEng   =     -3383.0713 KinEng   =       637.2468 Temp     =       294.1969 
-PotEng   =     -4020.3181 E_bond   =         0.5830 E_angle  =         2.4103 
-E_dihed  =         1.4641 E_impro  =         0.0000 E_vdwl   =       750.5715 
-E_coul   =     14748.3732 E_long   =    -19523.7203 Press    =       -65.0236 
-Volume   =     10945.8813 
-SHAKE stats (type/ave/delta) on step 720000
-  2 1.09005 1.08453e-06
-  4 0.945042 0
-  5 1.00005 5.24543e-06
-  6 109.47 0.000401172
----------------- Step   720000 ----- CPU =   2410.1948 (sec) ----------------
-TotEng   =     -3419.3571 KinEng   =       636.5518 Temp     =       293.8761 
-PotEng   =     -4055.9089 E_bond   =         1.7217 E_angle  =         2.3594 
-E_dihed  =         0.1587 E_impro  =         0.0000 E_vdwl   =       766.2898 
-E_coul   =     14698.7625 E_long   =    -19525.2011 Press    =      -106.3371 
-Volume   =     10795.2171 
-SHAKE stats (type/ave/delta) on step 725000
-  2 1.09004 8.60825e-07
-  4 0.945031 0
-  5 1.00003 4.46576e-06
-  6 109.47 0.000456992
----------------- Step   725000 ----- CPU =   2426.4733 (sec) ----------------
-TotEng   =     -3356.1907 KinEng   =       663.9835 Temp     =       306.5404 
-PotEng   =     -4020.1742 E_bond   =         0.5104 E_angle  =         4.7678 
-E_dihed  =         1.1409 E_impro  =         0.0000 E_vdwl   =       767.0581 
-E_coul   =     14730.8143 E_long   =    -19524.4658 Press    =        85.0776 
-Volume   =     10900.5085 
-SHAKE stats (type/ave/delta) on step 730000
-  2 1.09006 6.22037e-07
-  4 0.945048 0
-  5 1.00005 4.52861e-06
-  6 109.47 0.000378751
----------------- Step   730000 ----- CPU =   2442.8504 (sec) ----------------
-TotEng   =     -3415.5899 KinEng   =       623.4666 Temp     =       287.8350 
-PotEng   =     -4039.0566 E_bond   =         0.0159 E_angle  =         5.3281 
-E_dihed  =         0.0947 E_impro  =         0.0000 E_vdwl   =       743.1674 
-E_coul   =     14734.9287 E_long   =    -19522.5913 Press    =      -858.2383 
-Volume   =     11061.5377 
-SHAKE stats (type/ave/delta) on step 735000
-  2 1.09003 6.53372e-07
-  4 0.945024 0
-  5 1.00003 4.10883e-06
-  6 109.47 0.000486168
----------------- Step   735000 ----- CPU =   2459.7634 (sec) ----------------
-TotEng   =     -3353.3328 KinEng   =       629.1624 Temp     =       290.4646 
-PotEng   =     -3982.4952 E_bond   =         1.2833 E_angle  =         7.0045 
-E_dihed  =         1.4477 E_impro  =         0.0000 E_vdwl   =       724.1212 
-E_coul   =     14808.4403 E_long   =    -19524.7923 Press    =      -742.4345 
-Volume   =     11034.2855 
-SHAKE stats (type/ave/delta) on step 740000
-  2 1.08995 4.91087e-06
-  4 0.944955 0
-  5 0.999954 8.21075e-06
-  6 109.47 0.000857949
----------------- Step   740000 ----- CPU =   2477.3163 (sec) ----------------
-TotEng   =     -3399.5624 KinEng   =       675.4637 Temp     =       311.8405 
-PotEng   =     -4075.0261 E_bond   =         1.5994 E_angle  =         4.1828 
-E_dihed  =         0.2443 E_impro  =         0.0000 E_vdwl   =       787.2512 
-E_coul   =     14658.3599 E_long   =    -19526.6636 Press    =        85.0082 
-Volume   =     11023.3945 
-SHAKE stats (type/ave/delta) on step 745000
-  2 1.09007 8.63753e-07
-  4 0.945062 0
-  5 1.00007 5.29244e-06
-  6 109.47 0.000497228
----------------- Step   745000 ----- CPU =   2494.4263 (sec) ----------------
-TotEng   =     -3446.4943 KinEng   =       632.3081 Temp     =       291.9169 
-PotEng   =     -4078.8024 E_bond   =         0.2799 E_angle  =         4.8706 
-E_dihed  =         0.4296 E_impro  =         0.0000 E_vdwl   =       795.0044 
-E_coul   =     14648.2099 E_long   =    -19527.5969 Press    =       -37.5579 
-Volume   =     11018.5477 
-SHAKE stats (type/ave/delta) on step 750000
-  2 1.08998 3.37554e-06
-  4 0.944981 0
-  5 0.999981 9.77923e-06
-  6 109.47 0.000958666
----------------- Step   750000 ----- CPU =   2511.5783 (sec) ----------------
-TotEng   =     -3313.2384 KinEng   =       682.2871 Temp     =       314.9906 
-PotEng   =     -3995.5254 E_bond   =         0.0919 E_angle  =         5.4825 
-E_dihed  =         0.2428 E_impro  =         0.0000 E_vdwl   =       769.8103 
-E_coul   =     14755.4440 E_long   =    -19526.5970 Press    =       -84.5914 
-Volume   =     11181.0169 
-SHAKE stats (type/ave/delta) on step 755000
-  2 1.08997 5.38679e-07
-  4 0.94497 0
-  5 0.999969 3.76369e-06
-  6 109.47 0.000422756
----------------- Step   755000 ----- CPU =   2527.4648 (sec) ----------------
-TotEng   =     -3355.1562 KinEng   =       654.4692 Temp     =       302.1480 
-PotEng   =     -4009.6253 E_bond   =         0.3303 E_angle  =         4.3375 
-E_dihed  =         1.3029 E_impro  =         0.0000 E_vdwl   =       777.3543 
-E_coul   =     14728.6470 E_long   =    -19521.5973 Press    =        76.9401 
-Volume   =     11221.9869 
-SHAKE stats (type/ave/delta) on step 760000
-  2 1.09 2.14549e-07
-  4 0.945 0
-  5 1 3.75182e-06
-  6 109.47 0.000424065
----------------- Step   760000 ----- CPU =   2543.4101 (sec) ----------------
-TotEng   =     -3333.6318 KinEng   =       623.1910 Temp     =       287.7078 
-PotEng   =     -3956.8228 E_bond   =         1.3506 E_angle  =         2.7575 
-E_dihed  =         0.2224 E_impro  =         0.0000 E_vdwl   =       728.6118 
-E_coul   =     14835.1080 E_long   =    -19524.8732 Press    =      -451.9537 
-Volume   =     11042.3242 
-SHAKE stats (type/ave/delta) on step 765000
-  2 1.0899 1.33506e-06
-  4 0.944912 0
-  5 0.999908 6.23788e-06
-  6 109.47 0.000479289
----------------- Step   765000 ----- CPU =   2559.4027 (sec) ----------------
-TotEng   =     -3383.6365 KinEng   =       650.8214 Temp     =       300.4639 
-PotEng   =     -4034.4579 E_bond   =         1.5394 E_angle  =         3.5237 
-E_dihed  =         0.2340 E_impro  =         0.0000 E_vdwl   =       719.2269 
-E_coul   =     14765.3307 E_long   =    -19524.3127 Press    =     -1108.2565 
-Volume   =     11071.9525 
-SHAKE stats (type/ave/delta) on step 770000
-  2 1.09 1.81888e-07
-  4 0.944996 0
-  5 0.999996 4.15705e-06
-  6 109.47 0.000368952
----------------- Step   770000 ----- CPU =   2575.2147 (sec) ----------------
-TotEng   =     -3410.0422 KinEng   =       624.6251 Temp     =       288.3699 
-PotEng   =     -4034.6673 E_bond   =         0.3836 E_angle  =         3.7222 
-E_dihed  =         1.1695 E_impro  =         0.0000 E_vdwl   =       798.7539 
-E_coul   =     14686.2009 E_long   =    -19524.8974 Press    =       859.7046 
-Volume   =     10783.3247 
-SHAKE stats (type/ave/delta) on step 775000
-  2 1.08984 1.05707e-07
-  4 0.944864 1.44329e-15
-  5 0.999857 3.45067e-06
-  6 109.47 0.000365441
----------------- Step   775000 ----- CPU =   2591.1911 (sec) ----------------
-TotEng   =     -3362.3490 KinEng   =       638.2882 Temp     =       294.6777 
-PotEng   =     -4000.6372 E_bond   =         0.3050 E_angle  =         3.3470 
-E_dihed  =         0.1445 E_impro  =         0.0000 E_vdwl   =       768.7525 
-E_coul   =     14751.2861 E_long   =    -19524.4724 Press    =       529.0621 
-Volume   =     10751.9570 
-SHAKE stats (type/ave/delta) on step 780000
-  2 1.09007 4.87174e-07
-  4 0.945064 0
-  5 1.00007 7.26359e-06
-  6 109.47 0.000449812
----------------- Step   780000 ----- CPU =   2608.5461 (sec) ----------------
-TotEng   =     -3382.9031 KinEng   =       660.2247 Temp     =       304.8051 
-PotEng   =     -4043.1278 E_bond   =         0.6095 E_angle  =         5.4466 
-E_dihed  =         1.0010 E_impro  =         0.0000 E_vdwl   =       747.3875 
-E_coul   =     14726.4889 E_long   =    -19524.0614 Press    =      -172.6642 
-Volume   =     10785.7032 
-SHAKE stats (type/ave/delta) on step 785000
-  2 1.09011 1.59697e-06
-  4 0.945096 0
-  5 1.0001 7.91446e-06
-  6 109.47 0.000673622
----------------- Step   785000 ----- CPU =   2625.7111 (sec) ----------------
-TotEng   =     -3418.4403 KinEng   =       641.3510 Temp     =       296.0917 
-PotEng   =     -4059.7913 E_bond   =         1.8450 E_angle  =         2.7684 
-E_dihed  =         0.8972 E_impro  =         0.0000 E_vdwl   =       755.0241 
-E_coul   =     14703.2792 E_long   =    -19523.6052 Press    =      -545.3346 
-Volume   =     10883.9931 
-SHAKE stats (type/ave/delta) on step 790000
-  2 1.09005 1.16873e-06
-  4 0.945041 0
-  5 1.00004 4.81891e-06
-  6 109.47 0.000768013
----------------- Step   790000 ----- CPU =   2642.8288 (sec) ----------------
-TotEng   =     -3386.0782 KinEng   =       640.2510 Temp     =       295.5839 
-PotEng   =     -4026.3292 E_bond   =         0.9437 E_angle  =         2.9346 
-E_dihed  =         0.5450 E_impro  =         0.0000 E_vdwl   =       770.5248 
-E_coul   =     14724.5263 E_long   =    -19525.8036 Press    =       -71.9315 
-Volume   =     11018.2590 
-SHAKE stats (type/ave/delta) on step 795000
-  2 1.08999 1.83724e-07
-  4 0.944995 0
-  5 0.999995 3.73724e-06
-  6 109.47 0.000374569
----------------- Step   795000 ----- CPU =   2659.7590 (sec) ----------------
-TotEng   =     -3348.6060 KinEng   =       688.1258 Temp     =       317.6861 
-PotEng   =     -4036.7318 E_bond   =         0.5016 E_angle  =         4.9448 
-E_dihed  =         0.8799 E_impro  =         0.0000 E_vdwl   =       749.3805 
-E_coul   =     14733.5949 E_long   =    -19526.0334 Press    =      -220.4055 
-Volume   =     10953.0332 
-SHAKE stats (type/ave/delta) on step 800000
-  2 1.09001 1.9673e-07
-  4 0.945005 0
-  5 1.00001 3.80442e-06
-  6 109.47 0.000371244
----------------- Step   800000 ----- CPU =   2676.7516 (sec) ----------------
-TotEng   =     -3320.6269 KinEng   =       655.3311 Temp     =       302.5459 
-PotEng   =     -3975.9580 E_bond   =         0.7558 E_angle  =         5.6874 
-E_dihed  =         2.3708 E_impro  =         0.0000 E_vdwl   =       728.9088 
-E_coul   =     14809.3692 E_long   =    -19523.0500 Press    =      -340.5045 
-Volume   =     10906.7727 
-SHAKE stats (type/ave/delta) on step 805000
-  2 1.08994 5.0155e-07
-  4 0.944952 0
-  5 0.999948 4.01737e-06
-  6 109.47 0.000351628
----------------- Step   805000 ----- CPU =   2693.9121 (sec) ----------------
-TotEng   =     -3371.2581 KinEng   =       666.3401 Temp     =       307.6284 
-PotEng   =     -4037.5982 E_bond   =         0.1205 E_angle  =         3.1289 
-E_dihed  =         0.3302 E_impro  =         0.0000 E_vdwl   =       767.6212 
-E_coul   =     14715.2046 E_long   =    -19524.0036 Press    =      -131.4616 
-Volume   =     10866.5170 
-SHAKE stats (type/ave/delta) on step 810000
-  2 1.08996 3.23673e-07
-  4 0.944968 0
-  5 0.999968 5.2336e-06
-  6 109.47 0.000385289
----------------- Step   810000 ----- CPU =   2710.7037 (sec) ----------------
-TotEng   =     -3371.8048 KinEng   =       632.4909 Temp     =       292.0013 
-PotEng   =     -4004.2957 E_bond   =         0.1565 E_angle  =         3.2632 
-E_dihed  =         0.4125 E_impro  =         0.0000 E_vdwl   =       727.5521 
-E_coul   =     14790.8352 E_long   =    -19526.5152 Press    =      -929.4582 
-Volume   =     11156.8704 
-SHAKE stats (type/ave/delta) on step 815000
-  2 1.09006 8.91726e-07
-  4 0.945055 0
-  5 1.00006 5.1861e-06
-  6 109.47 0.000512849
----------------- Step   815000 ----- CPU =   2727.9278 (sec) ----------------
-TotEng   =     -3441.2663 KinEng   =       616.8502 Temp     =       284.7805 
-PotEng   =     -4058.1165 E_bond   =         0.7135 E_angle  =         3.4736 
-E_dihed  =         0.2059 E_impro  =         0.0000 E_vdwl   =       824.1355 
-E_coul   =     14636.4266 E_long   =    -19523.0718 Press    =       860.4043 
-Volume   =     10891.9198 
-SHAKE stats (type/ave/delta) on step 820000
-  2 1.08997 1.9261e-06
-  4 0.944975 0
-  5 0.999975 4.45756e-06
-  6 109.47 0.000452465
----------------- Step   820000 ----- CPU =   2744.4601 (sec) ----------------
-TotEng   =     -3273.9058 KinEng   =       663.6486 Temp     =       306.3858 
-PotEng   =     -3937.5543 E_bond   =         0.0470 E_angle  =         6.7176 
-E_dihed  =         0.1960 E_impro  =         0.0000 E_vdwl   =       749.9586 
-E_coul   =     14828.1429 E_long   =    -19522.6164 Press    =       816.1692 
-Volume   =     10821.0429 
-SHAKE stats (type/ave/delta) on step 825000
-  2 1.08988 2.42198e-06
-  4 0.944893 0
-  5 0.999887 5.79325e-06
-  6 109.47 0.000688133
----------------- Step   825000 ----- CPU =   2761.1477 (sec) ----------------
-TotEng   =     -3374.0886 KinEng   =       649.3809 Temp     =       299.7989 
-PotEng   =     -4023.4695 E_bond   =         1.7012 E_angle  =         5.1670 
-E_dihed  =         0.1763 E_impro  =         0.0000 E_vdwl   =       767.4613 
-E_coul   =     14723.8645 E_long   =    -19521.8400 Press    =       188.6651 
-Volume   =     10914.4137 
-SHAKE stats (type/ave/delta) on step 830000
-  2 1.0899 5.02601e-08
-  4 0.944911 0
-  5 0.999907 3.90004e-06
-  6 109.47 0.000337903
----------------- Step   830000 ----- CPU =   2777.8844 (sec) ----------------
-TotEng   =     -3335.2220 KinEng   =       688.2178 Temp     =       317.7286 
-PotEng   =     -4023.4398 E_bond   =         1.5671 E_angle  =         2.3303 
-E_dihed  =         1.0510 E_impro  =         0.0000 E_vdwl   =       781.8799 
-E_coul   =     14711.6388 E_long   =    -19521.9070 Press    =       314.9521 
-Volume   =     11037.1557 
-SHAKE stats (type/ave/delta) on step 835000
-  2 1.08998 1.26348e-06
-  4 0.944986 0
-  5 0.999986 6.97983e-06
-  6 109.47 0.000581633
----------------- Step   835000 ----- CPU =   2794.5330 (sec) ----------------
-TotEng   =     -3391.6733 KinEng   =       635.1580 Temp     =       293.2326 
-PotEng   =     -4026.8313 E_bond   =         0.4038 E_angle  =         2.3776 
-E_dihed  =         1.4327 E_impro  =         0.0000 E_vdwl   =       718.3234 
-E_coul   =     14775.7910 E_long   =    -19525.1598 Press    =      -815.8271 
-Volume   =     10824.9083 
-SHAKE stats (type/ave/delta) on step 840000
-  2 1.09003 3.75577e-06
-  4 0.945021 0
-  5 1.00002 7.70419e-06
-  6 109.47 0.00101522
----------------- Step   840000 ----- CPU =   2811.1948 (sec) ----------------
-TotEng   =     -3343.7422 KinEng   =       664.9095 Temp     =       306.9679 
-PotEng   =     -4008.6517 E_bond   =         0.0434 E_angle  =         3.0327 
-E_dihed  =         0.4622 E_impro  =         0.0000 E_vdwl   =       717.4645 
-E_coul   =     14792.0035 E_long   =    -19521.6580 Press    =      -930.1611 
-Volume   =     11048.3198 
-SHAKE stats (type/ave/delta) on step 845000
-  2 1.09002 4.78412e-07
-  4 0.945013 0
-  5 1.00002 4.94694e-06
-  6 109.47 0.000422786
----------------- Step   845000 ----- CPU =   2827.9526 (sec) ----------------
-TotEng   =     -3388.4628 KinEng   =       662.8083 Temp     =       305.9979 
-PotEng   =     -4051.2711 E_bond   =         0.0072 E_angle  =         6.0290 
-E_dihed  =         1.0895 E_impro  =         0.0000 E_vdwl   =       800.2595 
-E_coul   =     14664.1160 E_long   =    -19522.7722 Press    =       220.8247 
-Volume   =     11012.9080 
-SHAKE stats (type/ave/delta) on step 850000
-  2 1.08998 8.24369e-07
-  4 0.944985 0
-  5 0.999986 4.77486e-06
-  6 109.47 0.000576434
----------------- Step   850000 ----- CPU =   2844.6353 (sec) ----------------
-TotEng   =     -3399.1144 KinEng   =       645.8498 Temp     =       298.1687 
-PotEng   =     -4044.9643 E_bond   =         1.5629 E_angle  =         5.0187 
-E_dihed  =         0.3134 E_impro  =         0.0000 E_vdwl   =       729.6680 
-E_coul   =     14742.0805 E_long   =    -19523.6080 Press    =      -823.9776 
-Volume   =     10953.7009 
-SHAKE stats (type/ave/delta) on step 855000
-  2 1.08994 3.78168e-07
-  4 0.944952 0
-  5 0.99995 4.99195e-06
-  6 109.47 0.000402244
----------------- Step   855000 ----- CPU =   2861.7786 (sec) ----------------
-TotEng   =     -3355.9374 KinEng   =       660.9425 Temp     =       305.1365 
-PotEng   =     -4016.8799 E_bond   =         0.2145 E_angle  =         4.5131 
-E_dihed  =         0.5124 E_impro  =         0.0000 E_vdwl   =       768.7153 
-E_coul   =     14733.7274 E_long   =    -19524.5626 Press    =       176.7393 
-Volume   =     10945.5303 
-SHAKE stats (type/ave/delta) on step 860000
-  2 1.08993 3.82538e-06
-  4 0.944937 0
-  5 0.999933 9.29777e-06
-  6 109.47 0.000683843
----------------- Step   860000 ----- CPU =   2879.4933 (sec) ----------------
-TotEng   =     -3380.4679 KinEng   =       674.2194 Temp     =       311.2660 
-PotEng   =     -4054.6873 E_bond   =         0.2493 E_angle  =         3.4538 
-E_dihed  =         2.2306 E_impro  =         0.0000 E_vdwl   =       786.3830 
-E_coul   =     14676.3542 E_long   =    -19523.3582 Press    =       302.3681 
-Volume   =     10750.4872 
-SHAKE stats (type/ave/delta) on step 865000
-  2 1.08993 7.66382e-07
-  4 0.944942 0
-  5 0.99994 4.39248e-06
-  6 109.47 0.000399899
----------------- Step   865000 ----- CPU =   2896.4419 (sec) ----------------
-TotEng   =     -3396.1616 KinEng   =       648.8092 Temp     =       299.5349 
-PotEng   =     -4044.9708 E_bond   =         0.0861 E_angle  =         2.9846 
-E_dihed  =         1.1578 E_impro  =         0.0000 E_vdwl   =       827.3768 
-E_coul   =     14648.7877 E_long   =    -19525.3639 Press    =      1029.3324 
-Volume   =     10982.3059 
-SHAKE stats (type/ave/delta) on step 870000
-  2 1.08999 5.35942e-07
-  4 0.944992 0
-  5 0.999993 4.1067e-06
-  6 109.47 0.000375542
----------------- Step   870000 ----- CPU =   2913.8423 (sec) ----------------
-TotEng   =     -3366.4929 KinEng   =       676.0949 Temp     =       312.1319 
-PotEng   =     -4042.5878 E_bond   =         0.1002 E_angle  =         4.5305 
-E_dihed  =         1.7458 E_impro  =         0.0000 E_vdwl   =       829.5263 
-E_coul   =     14645.9688 E_long   =    -19524.4594 Press    =      1053.0604 
-Volume   =     10950.6117 
-SHAKE stats (type/ave/delta) on step 875000
-  2 1.09002 2.13218e-06
-  4 0.945013 0
-  5 1.00001 1.10822e-05
-  6 109.47 0.00102011
----------------- Step   875000 ----- CPU =   2930.8452 (sec) ----------------
-TotEng   =     -3365.7521 KinEng   =       655.6795 Temp     =       302.7067 
-PotEng   =     -4021.4316 E_bond   =         0.6889 E_angle  =         5.0118 
-E_dihed  =         1.0455 E_impro  =         0.0000 E_vdwl   =       803.3346 
-E_coul   =     14694.9116 E_long   =    -19526.4239 Press    =      1041.7591 
-Volume   =     10772.7447 
-SHAKE stats (type/ave/delta) on step 880000
-  2 1.09 8.62648e-07
-  4 0.945 0
-  5 1 6.32997e-06
-  6 109.47 0.0003784
----------------- Step   880000 ----- CPU =   2946.2883 (sec) ----------------
-TotEng   =     -3416.3368 KinEng   =       660.8594 Temp     =       305.0981 
-PotEng   =     -4077.1962 E_bond   =         0.1186 E_angle  =         6.3307 
-E_dihed  =         0.3171 E_impro  =         0.0000 E_vdwl   =       787.1343 
-E_coul   =     14655.6827 E_long   =    -19526.7795 Press    =       -52.1980 
-Volume   =     10975.7571 
-SHAKE stats (type/ave/delta) on step 885000
-  2 1.09011 8.98832e-07
-  4 0.945096 0
-  5 1.0001 3.94661e-06
-  6 109.47 0.00043648
----------------- Step   885000 ----- CPU =   2961.8374 (sec) ----------------
-TotEng   =     -3339.2835 KinEng   =       652.5110 Temp     =       301.2439 
-PotEng   =     -3991.7946 E_bond   =         0.0835 E_angle  =         3.3808 
-E_dihed  =         0.5090 E_impro  =         0.0000 E_vdwl   =       743.3199 
-E_coul   =     14782.5855 E_long   =    -19521.6734 Press    =      -360.8154 
-Volume   =     11153.6926 
-SHAKE stats (type/ave/delta) on step 890000
-  2 1.09003 9.04918e-07
-  4 0.945027 0
-  5 1.00003 1.02931e-05
-  6 109.47 0.000772613
----------------- Step   890000 ----- CPU =   2977.4911 (sec) ----------------
-TotEng   =     -3330.3319 KinEng   =       700.4795 Temp     =       323.3895 
-PotEng   =     -4030.8115 E_bond   =         0.8813 E_angle  =         2.6862 
-E_dihed  =         0.2658 E_impro  =         0.0000 E_vdwl   =       786.7229 
-E_coul   =     14704.2768 E_long   =    -19525.6444 Press    =       700.4613 
-Volume   =     10748.1581 
-SHAKE stats (type/ave/delta) on step 895000
-  2 1.08998 3.6334e-06
-  4 0.944979 0
-  5 0.999978 2.04112e-05
-  6 109.47 0.00137142
----------------- Step   895000 ----- CPU =   2993.2628 (sec) ----------------
-TotEng   =     -3323.2480 KinEng   =       659.5385 Temp     =       304.4883 
-PotEng   =     -3982.7865 E_bond   =         0.2286 E_angle  =         6.3246 
-E_dihed  =         1.1963 E_impro  =         0.0000 E_vdwl   =       753.1129 
-E_coul   =     14779.7408 E_long   =    -19523.3897 Press    =        -0.2900 
-Volume   =     11022.3231 
-SHAKE stats (type/ave/delta) on step 900000
-  2 1.08982 1.21114e-06
-  4 0.94484 0
-  5 0.999831 8.24672e-06
-  6 109.47 0.000744494
----------------- Step   900000 ----- CPU =   3008.9736 (sec) ----------------
-TotEng   =     -3370.2701 KinEng   =       638.5510 Temp     =       294.7990 
-PotEng   =     -4008.8211 E_bond   =         0.2334 E_angle  =         6.3404 
-E_dihed  =         0.0535 E_impro  =         0.0000 E_vdwl   =       789.4961 
-E_coul   =     14718.2217 E_long   =    -19523.1662 Press    =       896.2731 
-Volume   =     10721.3799 
-SHAKE stats (type/ave/delta) on step 905000
-  2 1.08995 1.36016e-06
-  4 0.944955 0
-  5 0.999953 5.42864e-06
-  6 109.47 0.000459895
----------------- Step   905000 ----- CPU =   3026.2908 (sec) ----------------
-TotEng   =     -3342.1722 KinEng   =       655.9521 Temp     =       302.8326 
-PotEng   =     -3998.1244 E_bond   =         2.0261 E_angle  =         2.1543 
-E_dihed  =         0.3387 E_impro  =         0.0000 E_vdwl   =       705.1080 
-E_coul   =     14817.6152 E_long   =    -19525.3667 Press    =     -1134.3627 
-Volume   =     10880.3568 
-SHAKE stats (type/ave/delta) on step 910000
-  2 1.08998 4.77723e-07
-  4 0.94498 0
-  5 0.99998 4.15679e-06
-  6 109.47 0.000374166
----------------- Step   910000 ----- CPU =   3043.3274 (sec) ----------------
-TotEng   =     -3373.2460 KinEng   =       654.7839 Temp     =       302.2933 
-PotEng   =     -4028.0299 E_bond   =         0.6764 E_angle  =         5.3499 
-E_dihed  =         0.1099 E_impro  =         0.0000 E_vdwl   =       771.0362 
-E_coul   =     14717.8987 E_long   =    -19523.1010 Press    =      -171.3745 
-Volume   =     11039.3952 
-SHAKE stats (type/ave/delta) on step 915000
-  2 1.08998 2.33036e-06
-  4 0.944983 0
-  5 0.999984 6.17526e-06
-  6 109.47 0.000535575
----------------- Step   915000 ----- CPU =   3060.3707 (sec) ----------------
-TotEng   =     -3374.2133 KinEng   =       663.3616 Temp     =       306.2533 
-PotEng   =     -4037.5748 E_bond   =         0.1058 E_angle  =         3.9855 
-E_dihed  =         0.1763 E_impro  =         0.0000 E_vdwl   =       781.2041 
-E_coul   =     14699.6347 E_long   =    -19522.6812 Press    =       192.8056 
-Volume   =     10969.8227 
-SHAKE stats (type/ave/delta) on step 920000
-  2 1.09014 7.75105e-07
-  4 0.945121 0
-  5 1.00013 6.18893e-06
-  6 109.47 0.00044119
----------------- Step   920000 ----- CPU =   3077.3589 (sec) ----------------
-TotEng   =     -3411.3514 KinEng   =       623.0429 Temp     =       287.6394 
-PotEng   =     -4034.3943 E_bond   =         0.7169 E_angle  =         3.5028 
-E_dihed  =         1.3868 E_impro  =         0.0000 E_vdwl   =       796.9499 
-E_coul   =     14685.1734 E_long   =    -19522.1241 Press    =       965.7775 
-Volume   =     10706.3957 
-SHAKE stats (type/ave/delta) on step 925000
-  2 1.08994 5.11895e-07
-  4 0.944949 0
-  5 0.999947 4.89733e-06
-  6 109.47 0.000392949
----------------- Step   925000 ----- CPU =   3094.3782 (sec) ----------------
-TotEng   =     -3366.1960 KinEng   =       649.0804 Temp     =       299.6601 
-PotEng   =     -4015.2764 E_bond   =         0.3137 E_angle  =         3.1558 
-E_dihed  =         0.1832 E_impro  =         0.0000 E_vdwl   =       746.8274 
-E_coul   =     14758.8880 E_long   =    -19524.6445 Press    =      -478.2571 
-Volume   =     11082.1812 
-SHAKE stats (type/ave/delta) on step 930000
-  2 1.09001 8.33978e-07
-  4 0.945007 0
-  5 1.00001 6.22718e-06
-  6 109.47 0.000472862
----------------- Step   930000 ----- CPU =   3111.2415 (sec) ----------------
-TotEng   =     -3391.8134 KinEng   =       642.4998 Temp     =       296.6220 
-PotEng   =     -4034.3132 E_bond   =         0.6822 E_angle  =         1.8260 
-E_dihed  =         2.8833 E_impro  =         0.0000 E_vdwl   =       853.4415 
-E_coul   =     14631.2899 E_long   =    -19524.4361 Press    =      1310.8264 
-Volume   =     11030.8262 
-SHAKE stats (type/ave/delta) on step 935000
-  2 1.09008 5.19961e-07
-  4 0.94507 0
-  5 1.00007 4.82742e-06
-  6 109.47 0.000384126
----------------- Step   935000 ----- CPU =   3127.8817 (sec) ----------------
-TotEng   =     -3457.3454 KinEng   =       603.2355 Temp     =       278.4950 
-PotEng   =     -4060.5810 E_bond   =         0.5367 E_angle  =         2.9704 
-E_dihed  =         0.5201 E_impro  =         0.0000 E_vdwl   =       756.7493 
-E_coul   =     14703.3282 E_long   =    -19524.6856 Press    =      -614.4755 
-Volume   =     10938.7274 
-SHAKE stats (type/ave/delta) on step 940000
-  2 1.09008 8.56593e-08
-  4 0.945069 0
-  5 1.00007 3.61621e-06
-  6 109.47 0.000419929
----------------- Step   940000 ----- CPU =   3144.3115 (sec) ----------------
-TotEng   =     -3353.5149 KinEng   =       642.2855 Temp     =       296.5231 
-PotEng   =     -3995.8004 E_bond   =         0.5559 E_angle  =         5.2623 
-E_dihed  =         0.1437 E_impro  =         0.0000 E_vdwl   =       760.0951 
-E_coul   =     14761.5401 E_long   =    -19523.3975 Press    =       -43.1378 
-Volume   =     11023.7315 
-SHAKE stats (type/ave/delta) on step 945000
-  2 1.09003 4.66318e-07
-  4 0.945023 0
-  5 1.00002 4.11794e-06
-  6 109.47 0.00039822
----------------- Step   945000 ----- CPU =   3160.7836 (sec) ----------------
-TotEng   =     -3400.0876 KinEng   =       604.8033 Temp     =       279.2188 
-PotEng   =     -4004.8909 E_bond   =         0.1003 E_angle  =         4.1677 
-E_dihed  =         0.7397 E_impro  =         0.0000 E_vdwl   =       761.8688 
-E_coul   =     14752.0676 E_long   =    -19523.8349 Press    =      -315.6216 
-Volume   =     11111.5390 
-SHAKE stats (type/ave/delta) on step 950000
-  2 1.09013 6.33881e-06
-  4 0.945118 0
-  5 1.00012 1.05549e-05
-  6 109.47 0.00154802
----------------- Step   950000 ----- CPU =   3177.4249 (sec) ----------------
-TotEng   =     -3363.9380 KinEng   =       689.6167 Temp     =       318.3745 
-PotEng   =     -4053.5547 E_bond   =         0.6843 E_angle  =         5.0815 
-E_dihed  =         0.2892 E_impro  =         0.0000 E_vdwl   =       746.7959 
-E_coul   =     14719.8440 E_long   =    -19526.2496 Press    =      -521.7596 
-Volume   =     10963.0504 
-SHAKE stats (type/ave/delta) on step 955000
-  2 1.08999 1.54268e-06
-  4 0.944988 0
-  5 0.999989 6.76013e-06
-  6 109.47 0.000615191
----------------- Step   955000 ----- CPU =   3194.4090 (sec) ----------------
-TotEng   =     -3397.9521 KinEng   =       638.7729 Temp     =       294.9015 
-PotEng   =     -4036.7250 E_bond   =         0.2387 E_angle  =         5.3141 
-E_dihed  =         0.4905 E_impro  =         0.0000 E_vdwl   =       748.3423 
-E_coul   =     14734.3037 E_long   =    -19525.4142 Press    =      -621.1441 
-Volume   =     11011.9054 
-SHAKE stats (type/ave/delta) on step 960000
-  2 1.08999 1.506e-06
-  4 0.944992 0
-  5 0.999993 6.15893e-06
-  6 109.47 0.000526955
----------------- Step   960000 ----- CPU =   3211.8487 (sec) ----------------
-TotEng   =     -3400.9778 KinEng   =       658.9920 Temp     =       304.2360 
-PotEng   =     -4059.9698 E_bond   =         1.3533 E_angle  =         2.9441 
-E_dihed  =         0.2100 E_impro  =         0.0000 E_vdwl   =       818.3035 
-E_coul   =     14641.4416 E_long   =    -19524.2222 Press    =       700.8954 
-Volume   =     10875.6193 
-SHAKE stats (type/ave/delta) on step 965000
-  2 1.08998 3.78615e-06
-  4 0.944981 0
-  5 0.999979 5.8408e-06
-  6 109.47 0.000831224
----------------- Step   965000 ----- CPU =   3228.1315 (sec) ----------------
-TotEng   =     -3386.4450 KinEng   =       637.5171 Temp     =       294.3217 
-PotEng   =     -4023.9622 E_bond   =         0.1587 E_angle  =         5.9088 
-E_dihed  =         1.0456 E_impro  =         0.0000 E_vdwl   =       789.8700 
-E_coul   =     14702.1048 E_long   =    -19523.0500 Press    =       306.5202 
-Volume   =     10894.0080 
-SHAKE stats (type/ave/delta) on step 970000
-  2 1.09005 5.9106e-06
-  4 0.945047 0
-  5 1.00005 1.28707e-05
-  6 109.47 0.000995616
----------------- Step   970000 ----- CPU =   3245.2262 (sec) ----------------
-TotEng   =     -3440.5933 KinEng   =       641.7637 Temp     =       296.2822 
-PotEng   =     -4082.3570 E_bond   =         0.8048 E_angle  =         6.7757 
-E_dihed  =         2.1596 E_impro  =         0.0000 E_vdwl   =       732.5946 
-E_coul   =     14701.5723 E_long   =    -19526.2640 Press    =     -1179.8510 
-Volume   =     10908.5634 
-SHAKE stats (type/ave/delta) on step 975000
-  2 1.08998 3.0767e-06
-  4 0.94498 0
-  5 0.999982 9.25485e-06
-  6 109.47 0.000720288
----------------- Step   975000 ----- CPU =   3262.0415 (sec) ----------------
-TotEng   =     -3317.1708 KinEng   =       678.3182 Temp     =       313.1583 
-PotEng   =     -3995.4889 E_bond   =         6.2728 E_angle  =         7.1562 
-E_dihed  =         2.5611 E_impro  =         0.0000 E_vdwl   =       744.4281 
-E_coul   =     14767.8965 E_long   =    -19523.8037 Press    =      -437.9984 
-Volume   =     10907.4808 
-SHAKE stats (type/ave/delta) on step 980000
-  2 1.09004 5.42291e-07
-  4 0.945037 0
-  5 1.00004 3.42452e-06
-  6 109.47 0.000380795
----------------- Step   980000 ----- CPU =   3279.2142 (sec) ----------------
-TotEng   =     -3329.4174 KinEng   =       688.4877 Temp     =       317.8532 
-PotEng   =     -4017.9051 E_bond   =         1.4227 E_angle  =         4.7828 
-E_dihed  =         1.8336 E_impro  =         0.0000 E_vdwl   =       750.8665 
-E_coul   =     14746.4104 E_long   =    -19523.2211 Press    =      -244.6664 
-Volume   =     11055.0860 
-SHAKE stats (type/ave/delta) on step 985000
-  2 1.08988 2.29157e-06
-  4 0.944898 0
-  5 0.999893 9.72062e-06
-  6 109.47 0.0009346
----------------- Step   985000 ----- CPU =   3296.3301 (sec) ----------------
-TotEng   =     -3356.9617 KinEng   =       683.7414 Temp     =       315.6620 
-PotEng   =     -4040.7030 E_bond   =         0.4169 E_angle  =         5.6816 
-E_dihed  =         0.3756 E_impro  =         0.0000 E_vdwl   =       761.6914 
-E_coul   =     14715.3906 E_long   =    -19524.2592 Press    =      -592.2044 
-Volume   =     11357.5348 
-SHAKE stats (type/ave/delta) on step 990000
-  2 1.09007 1.82742e-06
-  4 0.94506 0
-  5 1.00006 7.23065e-06
-  6 109.47 0.000522376
----------------- Step   990000 ----- CPU =   3313.3272 (sec) ----------------
-TotEng   =     -3366.1447 KinEng   =       635.0322 Temp     =       293.1745 
-PotEng   =     -4001.1769 E_bond   =         0.2429 E_angle  =         7.4957 
-E_dihed  =         0.9367 E_impro  =         0.0000 E_vdwl   =       725.8902 
-E_coul   =     14789.0544 E_long   =    -19524.7968 Press    =      -412.4462 
-Volume   =     10767.4879 
-SHAKE stats (type/ave/delta) on step 995000
-  2 1.09001 3.00407e-06
-  4 0.945012 0
-  5 1.00001 9.2454e-06
-  6 109.47 0.000849454
----------------- Step   995000 ----- CPU =   3329.9916 (sec) ----------------
-TotEng   =     -3397.5895 KinEng   =       652.4218 Temp     =       301.2027 
-PotEng   =     -4050.0113 E_bond   =         0.3135 E_angle  =         4.6724 
-E_dihed  =         0.2348 E_impro  =         0.0000 E_vdwl   =       785.6046 
-E_coul   =     14683.3220 E_long   =    -19524.1585 Press    =       119.0939 
-Volume   =     10937.9559 
-SHAKE stats (type/ave/delta) on step 1000000
-  2 1.09002 1.36639e-06
-  4 0.94502 0
-  5 1.00002 4.99386e-06
-  6 109.47 0.000516248
----------------- Step  1000000 ----- CPU =   3346.9507 (sec) ----------------
-TotEng   =     -3380.8802 KinEng   =       642.9298 Temp     =       296.8206 
-PotEng   =     -4023.8100 E_bond   =         0.0074 E_angle  =         5.7883 
-E_dihed  =         0.8911 E_impro  =         0.0000 E_vdwl   =       752.4104 
-E_coul   =     14742.8641 E_long   =    -19525.7713 Press    =      -308.5799 
-Volume   =     11125.0815 
-SHAKE stats (type/ave/delta) on step 1005000
-  2 1.09005 2.28211e-06
-  4 0.945045 0
-  5 1.00005 1.75358e-05
-  6 109.47 0.00149769
----------------- Step  1005000 ----- CPU =   3362.7873 (sec) ----------------
-TotEng   =     -3368.0281 KinEng   =       650.8883 Temp     =       300.4948 
-PotEng   =     -4018.9164 E_bond   =         0.1499 E_angle  =         4.8405 
-E_dihed  =         1.4136 E_impro  =         0.0000 E_vdwl   =       756.3772 
-E_coul   =     14738.2925 E_long   =    -19519.9901 Press    =      -395.4399 
-Volume   =     11077.4945 
-SHAKE stats (type/ave/delta) on step 1010000
-  2 1.08988 2.4016e-06
-  4 0.944899 0
-  5 0.999894 6.46558e-06
-  6 109.47 0.000594353
----------------- Step  1010000 ----- CPU =   3378.4770 (sec) ----------------
-TotEng   =     -3398.4506 KinEng   =       642.8748 Temp     =       296.7952 
-PotEng   =     -4041.3254 E_bond   =         0.2911 E_angle  =         3.8428 
-E_dihed  =         0.6425 E_impro  =         0.0000 E_vdwl   =       743.0159 
-E_coul   =     14738.3983 E_long   =    -19527.5159 Press    =      -793.9780 
-Volume   =     11168.7927 
-SHAKE stats (type/ave/delta) on step 1015000
-  2 1.09005 9.75408e-07
-  4 0.945044 0
-  5 1.00005 5.163e-06
-  6 109.47 0.000506878
----------------- Step  1015000 ----- CPU =   3394.2259 (sec) ----------------
-TotEng   =     -3397.3610 KinEng   =       631.7916 Temp     =       291.6784 
-PotEng   =     -4029.1526 E_bond   =         0.1051 E_angle  =         6.1331 
-E_dihed  =         0.5446 E_impro  =         0.0000 E_vdwl   =       771.9679 
-E_coul   =     14717.7420 E_long   =    -19525.6453 Press    =       -51.7216 
-Volume   =     11147.8820 
-SHAKE stats (type/ave/delta) on step 1020000
-  2 1.08998 5.53921e-07
-  4 0.944981 0
-  5 0.999981 4.82816e-06
-  6 109.47 0.000430157
----------------- Step  1020000 ----- CPU =   3409.7974 (sec) ----------------
-TotEng   =     -3404.3977 KinEng   =       665.7679 Temp     =       307.3642 
-PotEng   =     -4070.1656 E_bond   =         0.3144 E_angle  =         3.5774 
-E_dihed  =         0.9551 E_impro  =         0.0000 E_vdwl   =       777.3560 
-E_coul   =     14671.1321 E_long   =    -19523.5006 Press    =        68.1536 
-Volume   =     10844.1973 
-SHAKE stats (type/ave/delta) on step 1025000
-  2 1.08985 5.23429e-06
-  4 0.944868 0
-  5 0.999862 7.48555e-06
-  6 109.47 0.000953885
----------------- Step  1025000 ----- CPU =   3425.5786 (sec) ----------------
-TotEng   =     -3364.0236 KinEng   =       664.8132 Temp     =       306.9235 
-PotEng   =     -4028.8368 E_bond   =         0.1305 E_angle  =         4.4480 
-E_dihed  =         0.2024 E_impro  =         0.0000 E_vdwl   =       771.0231 
-E_coul   =     14720.0976 E_long   =    -19524.7384 Press    =       348.8909 
-Volume   =     10752.7136 
-SHAKE stats (type/ave/delta) on step 1030000
-  2 1.09004 6.34576e-07
-  4 0.945038 0
-  5 1.00004 6.15974e-06
-  6 109.47 0.000419683
----------------- Step  1030000 ----- CPU =   3442.7976 (sec) ----------------
-TotEng   =     -3350.5503 KinEng   =       642.1776 Temp     =       296.4733 
-PotEng   =     -3992.7279 E_bond   =         0.8846 E_angle  =         3.9627 
-E_dihed  =         0.2099 E_impro  =         0.0000 E_vdwl   =       732.8094 
-E_coul   =     14792.0858 E_long   =    -19522.6803 Press    =      -829.7627 
-Volume   =     11297.1988 
-SHAKE stats (type/ave/delta) on step 1035000
-  2 1.09011 2.02482e-07
-  4 0.945098 0
-  5 1.0001 4.15356e-06
-  6 109.47 0.000415249
----------------- Step  1035000 ----- CPU =   3459.6868 (sec) ----------------
-TotEng   =     -3387.4099 KinEng   =       637.4743 Temp     =       294.3020 
-PotEng   =     -4024.8843 E_bond   =         0.4378 E_angle  =         4.6235 
-E_dihed  =         1.2997 E_impro  =         0.0000 E_vdwl   =       862.3947 
-E_coul   =     14630.8725 E_long   =    -19524.5125 Press    =      2063.8693 
-Volume   =     10828.0933 
-SHAKE stats (type/ave/delta) on step 1040000
-  2 1.09015 1.80267e-06
-  4 0.945131 2.88658e-15
-  5 1.00014 6.02072e-06
-  6 109.47 0.000832158
----------------- Step  1040000 ----- CPU =   3476.3050 (sec) ----------------
-TotEng   =     -3396.5195 KinEng   =       661.6677 Temp     =       305.4713 
-PotEng   =     -4058.1872 E_bond   =         1.4169 E_angle  =         5.5218 
-E_dihed  =         0.8288 E_impro  =         0.0000 E_vdwl   =       720.1897 
-E_coul   =     14738.8871 E_long   =    -19525.0315 Press    =      -802.0783 
-Volume   =     10768.8187 
-SHAKE stats (type/ave/delta) on step 1045000
-  2 1.08994 4.62007e-07
-  4 0.944944 0
-  5 0.999945 5.94254e-06
-  6 109.47 0.000460563
----------------- Step  1045000 ----- CPU =   3493.3031 (sec) ----------------
-TotEng   =     -3354.8448 KinEng   =       639.4938 Temp     =       295.2343 
-PotEng   =     -3994.3386 E_bond   =         0.6262 E_angle  =         2.5661 
-E_dihed  =         1.0200 E_impro  =         0.0000 E_vdwl   =       744.2747 
-E_coul   =     14781.6909 E_long   =    -19524.5165 Press    =      -267.2702 
-Volume   =     11097.2857 
-SHAKE stats (type/ave/delta) on step 1050000
-  2 1.09002 1.77688e-06
-  4 0.945015 0
-  5 1.00002 6.21124e-06
-  6 109.47 0.0005613
----------------- Step  1050000 ----- CPU =   3510.1616 (sec) ----------------
-TotEng   =     -3354.1464 KinEng   =       670.3131 Temp     =       309.4626 
-PotEng   =     -4024.4594 E_bond   =         0.1596 E_angle  =         3.5052 
-E_dihed  =         0.1054 E_impro  =         0.0000 E_vdwl   =       717.1682 
-E_coul   =     14780.8763 E_long   =    -19526.2740 Press    =      -842.5363 
-Volume   =     10942.8533 
-SHAKE stats (type/ave/delta) on step 1055000
-  2 1.09 1.01191e-06
-  4 0.945002 0
-  5 1 4.26392e-06
-  6 109.47 0.00041179
----------------- Step  1055000 ----- CPU =   3527.2751 (sec) ----------------
-TotEng   =     -3314.4991 KinEng   =       661.6376 Temp     =       305.4574 
-PotEng   =     -3976.1367 E_bond   =         0.9339 E_angle  =         5.1167 
-E_dihed  =         1.1705 E_impro  =         0.0000 E_vdwl   =       751.7626 
-E_coul   =     14786.9876 E_long   =    -19522.1081 Press    =      -148.8833 
-Volume   =     10998.6827 
-SHAKE stats (type/ave/delta) on step 1060000
-  2 1.09005 5.95885e-07
-  4 0.94504 0
-  5 1.00004 3.80838e-06
-  6 109.47 0.00038487
----------------- Step  1060000 ----- CPU =   3544.5725 (sec) ----------------
-TotEng   =     -3423.5602 KinEng   =       634.2410 Temp     =       292.8092 
-PotEng   =     -4057.8012 E_bond   =         0.2930 E_angle  =         4.6402 
-E_dihed  =         0.0771 E_impro  =         0.0000 E_vdwl   =       818.6353 
-E_coul   =     14639.3509 E_long   =    -19520.7976 Press    =      1171.2943 
-Volume   =     10782.0686 
-SHAKE stats (type/ave/delta) on step 1065000
-  2 1.08997 2.44085e-06
-  4 0.94497 0
-  5 0.999976 1.01829e-05
-  6 109.47 0.000910404
----------------- Step  1065000 ----- CPU =   3561.6927 (sec) ----------------
-TotEng   =     -3362.1703 KinEng   =       663.6927 Temp     =       306.4062 
-PotEng   =     -4025.8630 E_bond   =         0.7454 E_angle  =         4.6698 
-E_dihed  =         2.3126 E_impro  =         0.0000 E_vdwl   =       836.7001 
-E_coul   =     14650.6348 E_long   =    -19520.9258 Press    =      1358.0191 
-Volume   =     10970.5863 
-SHAKE stats (type/ave/delta) on step 1070000
-  2 1.09021 4.54347e-06
-  4 0.945179 0
-  5 1.00019 1.47392e-05
-  6 109.47 0.00106416
----------------- Step  1070000 ----- CPU =   3578.6747 (sec) ----------------
-TotEng   =     -3353.9716 KinEng   =       655.0782 Temp     =       302.4291 
-PotEng   =     -4009.0499 E_bond   =         0.0775 E_angle  =         4.0392 
-E_dihed  =         0.5474 E_impro  =         0.0000 E_vdwl   =       820.6281 
-E_coul   =     14689.5257 E_long   =    -19523.8678 Press    =      1265.5476 
-Volume   =     10870.8990 
-SHAKE stats (type/ave/delta) on step 1075000
-  2 1.09007 1.22088e-07
-  4 0.945059 0
-  5 1.00006 4.16374e-06
-  6 109.47 0.000363854
----------------- Step  1075000 ----- CPU =   3595.2990 (sec) ----------------
-TotEng   =     -3370.5180 KinEng   =       636.8734 Temp     =       294.0245 
-PotEng   =     -4007.3914 E_bond   =         0.8454 E_angle  =         3.4771 
-E_dihed  =         0.3834 E_impro  =         0.0000 E_vdwl   =       748.7550 
-E_coul   =     14764.4846 E_long   =    -19525.3370 Press    =        -3.6569 
-Volume   =     10770.8368 
-SHAKE stats (type/ave/delta) on step 1080000
-  2 1.09005 1.84602e-06
-  4 0.945039 0
-  5 1.00004 4.03631e-06
-  6 109.47 0.000452812
----------------- Step  1080000 ----- CPU =   3611.8915 (sec) ----------------
-TotEng   =     -3411.4353 KinEng   =       664.1013 Temp     =       306.5948 
-PotEng   =     -4075.5366 E_bond   =         0.1564 E_angle  =         2.4868 
-E_dihed  =         0.0771 E_impro  =         0.0000 E_vdwl   =       744.8894 
-E_coul   =     14699.8593 E_long   =    -19523.0056 Press    =      -717.9998 
-Volume   =     10936.6727 
-SHAKE stats (type/ave/delta) on step 1085000
-  2 1.08994 1.99746e-06
-  4 0.94495 0
-  5 0.999948 5.1267e-06
-  6 109.47 0.000534221
----------------- Step  1085000 ----- CPU =   3628.4136 (sec) ----------------
-TotEng   =     -3407.9067 KinEng   =       628.1334 Temp     =       289.9895 
-PotEng   =     -4036.0400 E_bond   =         1.7512 E_angle  =         5.2693 
-E_dihed  =         0.1399 E_impro  =         0.0000 E_vdwl   =       737.7778 
-E_coul   =     14744.0619 E_long   =    -19525.0403 Press    =      -928.6973 
-Volume   =     11113.9154 
-SHAKE stats (type/ave/delta) on step 1090000
-  2 1.09004 1.09389e-07
-  4 0.945032 0
-  5 1.00004 4.71993e-06
-  6 109.47 0.000385644
----------------- Step  1090000 ----- CPU =   3644.8244 (sec) ----------------
-TotEng   =     -3359.9355 KinEng   =       649.6762 Temp     =       299.9352 
-PotEng   =     -4009.6117 E_bond   =         0.6470 E_angle  =         1.7693 
-E_dihed  =         0.4077 E_impro  =         0.0000 E_vdwl   =       726.8899 
-E_coul   =     14783.8351 E_long   =    -19523.1606 Press    =     -1032.0813 
-Volume   =     11058.0274 
-SHAKE stats (type/ave/delta) on step 1095000
-  2 1.09011 1.05272e-06
-  4 0.945095 0
-  5 1.0001 7.41993e-06
-  6 109.47 0.000595947
----------------- Step  1095000 ----- CPU =   3661.2963 (sec) ----------------
-TotEng   =     -3360.2672 KinEng   =       645.0979 Temp     =       297.8215 
-PotEng   =     -4005.3651 E_bond   =         0.6765 E_angle  =         2.8551 
-E_dihed  =         1.1523 E_impro  =         0.0000 E_vdwl   =       756.9637 
-E_coul   =     14755.9489 E_long   =    -19522.9616 Press    =       212.5139 
-Volume   =     10814.8951 
-SHAKE stats (type/ave/delta) on step 1100000
-  2 1.09015 9.60795e-07
-  4 0.945128 0
-  5 1.00014 1.00661e-05
-  6 109.47 0.000859949
----------------- Step  1100000 ----- CPU =   3677.6927 (sec) ----------------
-TotEng   =     -3421.4263 KinEng   =       620.4160 Temp     =       286.4267 
-PotEng   =     -4041.8422 E_bond   =         0.8236 E_angle  =         1.7683 
-E_dihed  =         0.4642 E_impro  =         0.0000 E_vdwl   =       739.9825 
-E_coul   =     14740.6369 E_long   =    -19525.5177 Press    =      -765.4208 
-Volume   =     11020.4243 
-SHAKE stats (type/ave/delta) on step 1105000
-  2 1.09017 8.81341e-07
-  4 0.945146 0
-  5 1.00016 7.17078e-06
-  6 109.47 0.00059813
----------------- Step  1105000 ----- CPU =   3694.3674 (sec) ----------------
-TotEng   =     -3417.7116 KinEng   =       645.6801 Temp     =       298.0903 
-PotEng   =     -4063.3917 E_bond   =         0.0800 E_angle  =         4.5605 
-E_dihed  =         0.1916 E_impro  =         0.0000 E_vdwl   =       827.1166 
-E_coul   =     14629.4474 E_long   =    -19524.7879 Press    =      1281.4883 
-Volume   =     10754.0974 
-SHAKE stats (type/ave/delta) on step 1110000
-  2 1.08993 8.52954e-07
-  4 0.944939 0
-  5 0.999936 5.1912e-06
-  6 109.47 0.000505847
----------------- Step  1110000 ----- CPU =   3710.7762 (sec) ----------------
-TotEng   =     -3417.4796 KinEng   =       659.2545 Temp     =       304.3572 
-PotEng   =     -4076.7341 E_bond   =         0.1612 E_angle  =         2.1875 
-E_dihed  =         1.0976 E_impro  =         0.0000 E_vdwl   =       829.1904 
-E_coul   =     14617.4785 E_long   =    -19526.8493 Press    =      1011.8701 
-Volume   =     10902.8054 
-SHAKE stats (type/ave/delta) on step 1115000
-  2 1.09 2.61116e-06
-  4 0.944999 0
-  5 1 6.21941e-06
-  6 109.47 0.000602474
----------------- Step  1115000 ----- CPU =   3726.8416 (sec) ----------------
-TotEng   =     -3403.0641 KinEng   =       643.2728 Temp     =       296.9790 
-PotEng   =     -4046.3370 E_bond   =         0.0305 E_angle  =         0.9890 
-E_dihed  =         0.0482 E_impro  =         0.0000 E_vdwl   =       780.0950 
-E_coul   =     14697.1673 E_long   =    -19524.6670 Press    =       134.4408 
-Volume   =     10960.3891 
-SHAKE stats (type/ave/delta) on step 1120000
-  2 1.09015 1.37766e-06
-  4 0.945129 0
-  5 1.00014 1.09699e-05
-  6 109.47 0.000946912
----------------- Step  1120000 ----- CPU =   3742.9833 (sec) ----------------
-TotEng   =     -3345.8560 KinEng   =       648.6672 Temp     =       299.4693 
-PotEng   =     -3994.5232 E_bond   =         0.3345 E_angle  =         3.9107 
-E_dihed  =         0.0159 E_impro  =         0.0000 E_vdwl   =       753.0092 
-E_coul   =     14771.9709 E_long   =    -19523.7644 Press    =        82.9457 
-Volume   =     10935.2445 
-SHAKE stats (type/ave/delta) on step 1125000
-  2 1.09009 3.1776e-07
-  4 0.945081 0
-  5 1.00009 4.85195e-06
-  6 109.47 0.000422418
----------------- Step  1125000 ----- CPU =   3759.1323 (sec) ----------------
-TotEng   =     -3347.5456 KinEng   =       655.2565 Temp     =       302.5114 
-PotEng   =     -4002.8021 E_bond   =         0.2165 E_angle  =         2.7227 
-E_dihed  =         0.1174 E_impro  =         0.0000 E_vdwl   =       746.8605 
-E_coul   =     14769.6161 E_long   =    -19522.3353 Press    =      -656.6968 
-Volume   =     11319.2121 
-SHAKE stats (type/ave/delta) on step 1130000
-  2 1.09001 1.2166e-06
-  4 0.945008 0
-  5 1.00001 9.93435e-06
-  6 109.47 0.000960865
----------------- Step  1130000 ----- CPU =   3773.6464 (sec) ----------------
-TotEng   =     -3317.9947 KinEng   =       683.7072 Temp     =       315.6462 
-PotEng   =     -4001.7020 E_bond   =         0.1041 E_angle  =         2.4532 
-E_dihed  =         0.5045 E_impro  =         0.0000 E_vdwl   =       767.7836 
-E_coul   =     14750.5757 E_long   =    -19523.1230 Press    =       233.6592 
-Volume   =     10990.4343 
-SHAKE stats (type/ave/delta) on step 1135000
-  2 1.0899 1.55534e-06
-  4 0.944911 0
-  5 0.999907 7.4891e-06
-  6 109.47 0.000965492
----------------- Step  1135000 ----- CPU =   3788.5856 (sec) ----------------
-TotEng   =     -3278.9889 KinEng   =       689.6615 Temp     =       318.3951 
-PotEng   =     -3968.6504 E_bond   =         0.8713 E_angle  =         1.5618 
-E_dihed  =         0.8980 E_impro  =         0.0000 E_vdwl   =       744.2355 
-E_coul   =     14807.5968 E_long   =    -19523.8138 Press    =       -90.6912 
-Volume   =     11188.5728 
-SHAKE stats (type/ave/delta) on step 1140000
-  2 1.09001 7.89211e-07
-  4 0.94501 0
-  5 1.00001 7.87719e-06
-  6 109.47 0.000709081
----------------- Step  1140000 ----- CPU =   3803.4972 (sec) ----------------
-TotEng   =     -3376.6841 KinEng   =       658.3397 Temp     =       303.9349 
-PotEng   =     -4035.0238 E_bond   =         0.5197 E_angle  =         1.9383 
-E_dihed  =         1.7520 E_impro  =         0.0000 E_vdwl   =       755.7191 
-E_coul   =     14732.2802 E_long   =    -19527.2331 Press    =      -626.7310 
-Volume   =     11335.3883 
-SHAKE stats (type/ave/delta) on step 1145000
-  2 1.09001 2.31218e-06
-  4 0.945011 0
-  5 1.00001 9.91219e-06
-  6 109.47 0.000744213
----------------- Step  1145000 ----- CPU =   3818.6372 (sec) ----------------
-TotEng   =     -3369.6232 KinEng   =       659.4521 Temp     =       304.4484 
-PotEng   =     -4029.0753 E_bond   =         0.0864 E_angle  =         3.4773 
-E_dihed  =         0.0931 E_impro  =         0.0000 E_vdwl   =       736.7010 
-E_coul   =     14754.1339 E_long   =    -19523.5670 Press    =      -705.7880 
-Volume   =     11145.8573 
-SHAKE stats (type/ave/delta) on step 1150000
-  2 1.09012 5.95695e-07
-  4 0.945106 0
-  5 1.00011 4.59104e-06
-  6 109.47 0.000453891
----------------- Step  1150000 ----- CPU =   3833.8689 (sec) ----------------
-TotEng   =     -3402.3865 KinEng   =       643.0995 Temp     =       296.8989 
-PotEng   =     -4045.4861 E_bond   =         0.3145 E_angle  =         4.2090 
-E_dihed  =         0.2101 E_impro  =         0.0000 E_vdwl   =       745.4433 
-E_coul   =     14728.4950 E_long   =    -19524.1579 Press    =      -512.2855 
-Volume   =     10862.5251 
-SHAKE stats (type/ave/delta) on step 1155000
-  2 1.09006 1.99516e-06
-  4 0.945054 0
-  5 1.00006 6.82667e-06
-  6 109.47 0.000631343
----------------- Step  1155000 ----- CPU =   3850.6738 (sec) ----------------
-TotEng   =     -3362.0023 KinEng   =       667.5919 Temp     =       308.2063 
-PotEng   =     -4029.5942 E_bond   =         0.8336 E_angle  =         2.2560 
-E_dihed  =         0.5763 E_impro  =         0.0000 E_vdwl   =       716.7467 
-E_coul   =     14773.8438 E_long   =    -19523.8506 Press    =      -827.0709 
-Volume   =     10886.4316 
-SHAKE stats (type/ave/delta) on step 1160000
-  2 1.08997 2.27911e-07
-  4 0.944977 0
-  5 0.999977 5.19428e-06
-  6 109.47 0.000375749
----------------- Step  1160000 ----- CPU =   3868.0002 (sec) ----------------
-TotEng   =     -3394.9746 KinEng   =       665.1052 Temp     =       307.0583 
-PotEng   =     -4060.0797 E_bond   =         0.7784 E_angle  =         3.2608 
-E_dihed  =         0.1957 E_impro  =         0.0000 E_vdwl   =       775.2830 
-E_coul   =     14685.1739 E_long   =    -19524.7715 Press    =      -436.7963 
-Volume   =     11127.0798 
-SHAKE stats (type/ave/delta) on step 1165000
-  2 1.09013 3.88519e-06
-  4 0.945114 0
-  5 1.00012 1.0571e-05
-  6 109.47 0.00103742
----------------- Step  1165000 ----- CPU =   3885.4376 (sec) ----------------
-TotEng   =     -3353.9048 KinEng   =       664.3244 Temp     =       306.6978 
-PotEng   =     -4018.2292 E_bond   =         0.1325 E_angle  =         1.5694 
-E_dihed  =         1.3635 E_impro  =         0.0000 E_vdwl   =       779.4191 
-E_coul   =     14723.1888 E_long   =    -19523.9025 Press    =       270.0670 
-Volume   =     10945.6937 
-SHAKE stats (type/ave/delta) on step 1170000
-  2 1.09005 3.8644e-07
-  4 0.945042 0
-  5 1.00004 4.62041e-06
-  6 109.47 0.000431258
----------------- Step  1170000 ----- CPU =   3902.8129 (sec) ----------------
-TotEng   =     -3351.1922 KinEng   =       647.7170 Temp     =       299.0307 
-PotEng   =     -3998.9092 E_bond   =         1.2157 E_angle  =         2.8447 
-E_dihed  =         0.4480 E_impro  =         0.0000 E_vdwl   =       793.8338 
-E_coul   =     14726.1766 E_long   =    -19523.4280 Press    =      1202.8579 
-Volume   =     10832.0432 
-SHAKE stats (type/ave/delta) on step 1175000
-  2 1.08993 6.85517e-08
-  4 0.944937 0
-  5 0.999935 4.32741e-06
-  6 109.47 0.000393249
----------------- Step  1175000 ----- CPU =   3919.7021 (sec) ----------------
-TotEng   =     -3338.5948 KinEng   =       644.4915 Temp     =       297.5415 
-PotEng   =     -3983.0862 E_bond   =         0.1460 E_angle  =         3.4820 
-E_dihed  =         2.2367 E_impro  =         0.0000 E_vdwl   =       769.8728 
-E_coul   =     14765.5052 E_long   =    -19524.3289 Press    =       189.9822 
-Volume   =     11129.9930 
-SHAKE stats (type/ave/delta) on step 1180000
-  2 1.09007 3.85074e-06
-  4 0.945058 0
-  5 1.00006 8.18303e-06
-  6 109.47 0.000905731
----------------- Step  1180000 ----- CPU =   3936.6338 (sec) ----------------
-TotEng   =     -3440.3838 KinEng   =       617.0614 Temp     =       284.8779 
-PotEng   =     -4057.4451 E_bond   =         0.0156 E_angle  =         2.6014 
-E_dihed  =         1.1745 E_impro  =         0.0000 E_vdwl   =       768.5778 
-E_coul   =     14694.5487 E_long   =    -19524.3629 Press    =      -508.2528 
-Volume   =     11152.3109 
-SHAKE stats (type/ave/delta) on step 1185000
-  2 1.08975 3.05759e-07
-  4 0.944783 0
-  5 0.999771 5.22351e-06
-  6 109.47 0.000449342
----------------- Step  1185000 ----- CPU =   3953.3810 (sec) ----------------
-TotEng   =     -3434.4232 KinEng   =       643.0579 Temp     =       296.8797 
-PotEng   =     -4077.4811 E_bond   =         0.5322 E_angle  =         3.0963 
-E_dihed  =         0.7799 E_impro  =         0.0000 E_vdwl   =       806.4463 
-E_coul   =     14635.9017 E_long   =    -19524.2375 Press    =       523.7623 
-Volume   =     10842.4295 
-SHAKE stats (type/ave/delta) on step 1190000
-  2 1.08996 1.35018e-07
-  4 0.944969 0
-  5 0.999968 3.88259e-06
-  6 109.47 0.00035344
----------------- Step  1190000 ----- CPU =   3969.9602 (sec) ----------------
-TotEng   =     -3352.7426 KinEng   =       640.3305 Temp     =       295.6206 
-PotEng   =     -3993.0731 E_bond   =         1.3545 E_angle  =         3.0150 
-E_dihed  =         0.2696 E_impro  =         0.0000 E_vdwl   =       755.1235 
-E_coul   =     14768.3223 E_long   =    -19521.1581 Press    =       -32.5688 
-Volume   =     10830.6377 
-SHAKE stats (type/ave/delta) on step 1195000
-  2 1.09006 1.2336e-06
-  4 0.945054 0
-  5 1.00006 5.83057e-06
-  6 109.47 0.000598144
----------------- Step  1195000 ----- CPU =   3987.1232 (sec) ----------------
-TotEng   =     -3374.4941 KinEng   =       645.5365 Temp     =       298.0240 
-PotEng   =     -4020.0306 E_bond   =         0.1162 E_angle  =         3.1464 
-E_dihed  =         1.9957 E_impro  =         0.0000 E_vdwl   =       859.3429 
-E_coul   =     14637.4732 E_long   =    -19522.1050 Press    =      1840.6059 
-Volume   =     10955.5015 
-SHAKE stats (type/ave/delta) on step 1200000
-  2 1.09005 1.55661e-06
-  4 0.945047 0
-  5 1.00005 7.80357e-06
-  6 109.47 0.000830719
----------------- Step  1200000 ----- CPU =   4004.2648 (sec) ----------------
-TotEng   =     -3432.7880 KinEng   =       615.7996 Temp     =       284.2954 
-PotEng   =     -4048.5877 E_bond   =         0.0331 E_angle  =         4.1294 
-E_dihed  =         1.3062 E_impro  =         0.0000 E_vdwl   =       795.6827 
-E_coul   =     14675.0404 E_long   =    -19524.7794 Press    =       246.8172 
-Volume   =     11011.1431 
-SHAKE stats (type/ave/delta) on step 1205000
-  2 1.08991 1.90617e-06
-  4 0.944921 0
-  5 0.999916 7.52115e-06
-  6 109.47 0.00054864
----------------- Step  1205000 ----- CPU =   4021.1778 (sec) ----------------
-TotEng   =     -3428.4699 KinEng   =       638.2607 Temp     =       294.6650 
-PotEng   =     -4066.7306 E_bond   =         0.0328 E_angle  =         3.5389 
-E_dihed  =         0.3174 E_impro  =         0.0000 E_vdwl   =       815.5641 
-E_coul   =     14639.0603 E_long   =    -19525.2441 Press    =       725.0779 
-Volume   =     10821.1486 
-SHAKE stats (type/ave/delta) on step 1210000
-  2 1.08992 3.90509e-06
-  4 0.944933 0
-  5 0.999931 1.41585e-05
-  6 109.47 0.00114954
----------------- Step  1210000 ----- CPU =   4038.3378 (sec) ----------------
-TotEng   =     -3366.9977 KinEng   =       680.7991 Temp     =       314.3037 
-PotEng   =     -4047.7968 E_bond   =         3.1787 E_angle  =         2.8881 
-E_dihed  =         0.6284 E_impro  =         0.0000 E_vdwl   =       804.0782 
-E_coul   =     14669.4564 E_long   =    -19528.0267 Press    =       664.5450 
-Volume   =     10872.0865 
-SHAKE stats (type/ave/delta) on step 1215000
-  2 1.0901 9.34809e-07
-  4 0.945083 0
-  5 1.00009 8.55721e-06
-  6 109.47 0.000978487
----------------- Step  1215000 ----- CPU =   4055.4015 (sec) ----------------
-TotEng   =     -3413.1750 KinEng   =       631.8620 Temp     =       291.7109 
-PotEng   =     -4045.0370 E_bond   =         0.1899 E_angle  =         3.9574 
-E_dihed  =         0.5934 E_impro  =         0.0000 E_vdwl   =       743.9580 
-E_coul   =     14732.6945 E_long   =    -19526.4303 Press    =     -1056.0550 
-Volume   =     11187.1426 
-SHAKE stats (type/ave/delta) on step 1220000
-  2 1.08998 2.22955e-07
-  4 0.944983 0
-  5 0.999983 4.06522e-06
-  6 109.47 0.000394718
----------------- Step  1220000 ----- CPU =   4072.2433 (sec) ----------------
-TotEng   =     -3363.4336 KinEng   =       636.7840 Temp     =       293.9832 
-PotEng   =     -4000.2176 E_bond   =         0.5144 E_angle  =         2.2920 
-E_dihed  =         1.4148 E_impro  =         0.0000 E_vdwl   =       772.9700 
-E_coul   =     14744.3724 E_long   =    -19521.7812 Press    =        -3.0309 
-Volume   =     11146.2365 
-SHAKE stats (type/ave/delta) on step 1225000
-  2 1.08992 2.28149e-06
-  4 0.944936 0
-  5 0.999931 8.10461e-06
-  6 109.47 0.000861011
----------------- Step  1225000 ----- CPU =   4089.0746 (sec) ----------------
-TotEng   =     -3310.2750 KinEng   =       632.8706 Temp     =       292.1766 
-PotEng   =     -3943.1456 E_bond   =         0.5021 E_angle  =         4.2250 
-E_dihed  =         0.4347 E_impro  =         0.0000 E_vdwl   =       709.6361 
-E_coul   =     14863.5973 E_long   =    -19521.5408 Press    =      -832.7902 
-Volume   =     11310.5194 
-SHAKE stats (type/ave/delta) on step 1230000
-  2 1.09012 9.77114e-07
-  4 0.945101 0
-  5 1.00011 5.4716e-06
-  6 109.47 0.000506292
----------------- Step  1230000 ----- CPU =   4105.6861 (sec) ----------------
-TotEng   =     -3448.3081 KinEng   =       614.3877 Temp     =       283.6436 
-PotEng   =     -4062.6958 E_bond   =         0.0962 E_angle  =         2.9398 
-E_dihed  =         0.6297 E_impro  =         0.0000 E_vdwl   =       753.2477 
-E_coul   =     14704.5917 E_long   =    -19524.2008 Press    =      -540.8856 
-Volume   =     10904.4334 
-SHAKE stats (type/ave/delta) on step 1235000
-  2 1.08987 4.4363e-08
-  4 0.944889 1.33227e-15
-  5 0.999883 3.51542e-06
-  6 109.47 0.00034192
----------------- Step  1235000 ----- CPU =   4122.5502 (sec) ----------------
-TotEng   =     -3355.4063 KinEng   =       626.7252 Temp     =       289.3394 
-PotEng   =     -3982.1316 E_bond   =         0.8245 E_angle  =         4.2592 
-E_dihed  =         0.4020 E_impro  =         0.0000 E_vdwl   =       723.4166 
-E_coul   =     14812.9143 E_long   =    -19523.9483 Press    =      -787.8209 
-Volume   =     11056.4205 
-SHAKE stats (type/ave/delta) on step 1240000
-  2 1.09004 1.62134e-06
-  4 0.945038 0
-  5 1.00004 7.50698e-06
-  6 109.47 0.00065819
----------------- Step  1240000 ----- CPU =   4139.2230 (sec) ----------------
-TotEng   =     -3404.5529 KinEng   =       643.9167 Temp     =       297.2762 
-PotEng   =     -4048.4696 E_bond   =         0.8233 E_angle  =         1.5767 
-E_dihed  =         1.4224 E_impro  =         0.0000 E_vdwl   =       778.4402 
-E_coul   =     14692.2048 E_long   =    -19522.9370 Press    =      -368.7618 
-Volume   =     11076.6397 
-SHAKE stats (type/ave/delta) on step 1245000
-  2 1.0901 1.18988e-06
-  4 0.945088 0
-  5 1.00009 7.06542e-06
-  6 109.47 0.000578272
----------------- Step  1245000 ----- CPU =   4156.9302 (sec) ----------------
-TotEng   =     -3358.4374 KinEng   =       668.4023 Temp     =       308.5804 
-PotEng   =     -4026.8397 E_bond   =         0.0349 E_angle  =         2.6226 
-E_dihed  =         2.0269 E_impro  =         0.0000 E_vdwl   =       779.7504 
-E_coul   =     14711.6407 E_long   =    -19522.9153 Press    =       269.0784 
-Volume   =     11029.1468 
-SHAKE stats (type/ave/delta) on step 1250000
-  2 1.09001 4.08812e-07
-  4 0.945013 0
-  5 1.00001 4.83964e-06
-  6 109.47 0.000627478
----------------- Step  1250000 ----- CPU =   4173.8584 (sec) ----------------
-TotEng   =     -3396.9100 KinEng   =       616.4603 Temp     =       284.6005 
-PotEng   =     -4013.3703 E_bond   =         0.0871 E_angle  =         3.2873 
-E_dihed  =         0.4459 E_impro  =         0.0000 E_vdwl   =       738.0644 
-E_coul   =     14769.3917 E_long   =    -19524.6467 Press    =      -462.7226 
-Volume   =     10954.1448 
-SHAKE stats (type/ave/delta) on step 1255000
-  2 1.08996 3.18455e-06
-  4 0.944961 0
-  5 0.99996 7.76084e-06
-  6 109.47 0.000573823
----------------- Step  1255000 ----- CPU =   4189.6736 (sec) ----------------
-TotEng   =     -3300.0040 KinEng   =       681.8152 Temp     =       314.7728 
-PotEng   =     -3981.8192 E_bond   =         0.1994 E_angle  =         0.8537 
-E_dihed  =         0.3805 E_impro  =         0.0000 E_vdwl   =       735.6348 
-E_coul   =     14804.1021 E_long   =    -19522.9898 Press    =        83.8927 
-Volume   =     10846.0186 
-SHAKE stats (type/ave/delta) on step 1260000
-  2 1.0901 1.7297e-07
-  4 0.945084 0
-  5 1.00009 4.39922e-06
-  6 109.47 0.000440403
----------------- Step  1260000 ----- CPU =   4205.1004 (sec) ----------------
-TotEng   =     -3366.5969 KinEng   =       670.7657 Temp     =       309.6716 
-PotEng   =     -4037.3626 E_bond   =         0.0650 E_angle  =         2.5157 
-E_dihed  =         0.3666 E_impro  =         0.0000 E_vdwl   =       770.0267 
-E_coul   =     14713.4353 E_long   =    -19523.7719 Press    =        17.2912 
-Volume   =     11025.0905 
-SHAKE stats (type/ave/delta) on step 1265000
-  2 1.08988 4.30788e-07
-  4 0.944894 0
-  5 0.999889 4.31999e-06
-  6 109.47 0.000522542
----------------- Step  1265000 ----- CPU =   4220.8694 (sec) ----------------
-TotEng   =     -3358.7946 KinEng   =       646.7310 Temp     =       298.5755 
-PotEng   =     -4005.5255 E_bond   =         0.5896 E_angle  =         3.9604 
-E_dihed  =         0.3155 E_impro  =         0.0000 E_vdwl   =       766.8548 
-E_coul   =     14748.3282 E_long   =    -19525.5741 Press    =        31.0163 
-Volume   =     11191.9174 
-SHAKE stats (type/ave/delta) on step 1270000
-  2 1.09008 1.05021e-06
-  4 0.945072 0
-  5 1.00008 4.92497e-06
-  6 109.47 0.000512309
----------------- Step  1270000 ----- CPU =   4236.8395 (sec) ----------------
-TotEng   =     -3404.8662 KinEng   =       603.2607 Temp     =       278.5066 
-PotEng   =     -4008.1269 E_bond   =         1.3177 E_angle  =         3.2413 
-E_dihed  =         0.1091 E_impro  =         0.0000 E_vdwl   =       713.3396 
-E_coul   =     14798.3596 E_long   =    -19524.4943 Press    =      -762.6219 
-Volume   =     10817.6026 
-SHAKE stats (type/ave/delta) on step 1275000
-  2 1.0901 4.18774e-07
-  4 0.945088 0
-  5 1.00009 4.20178e-06
-  6 109.47 0.000405846
----------------- Step  1275000 ----- CPU =   4252.0985 (sec) ----------------
-TotEng   =     -3349.5121 KinEng   =       671.5350 Temp     =       310.0267 
-PotEng   =     -4021.0471 E_bond   =         0.0409 E_angle  =         2.7198 
-E_dihed  =         1.0659 E_impro  =         0.0000 E_vdwl   =       722.2452 
-E_coul   =     14777.3812 E_long   =    -19524.5001 Press    =      -782.5402 
-Volume   =     10970.1084 
-SHAKE stats (type/ave/delta) on step 1280000
-  2 1.09002 1.92913e-07
-  4 0.945013 0
-  5 1.00001 6.00802e-06
-  6 109.47 0.000487247
----------------- Step  1280000 ----- CPU =   4269.3413 (sec) ----------------
-TotEng   =     -3370.9088 KinEng   =       636.7982 Temp     =       293.9898 
-PotEng   =     -4007.7070 E_bond   =         0.2342 E_angle  =         1.8030 
-E_dihed  =         1.3353 E_impro  =         0.0000 E_vdwl   =       769.9800 
-E_coul   =     14742.1660 E_long   =    -19523.2256 Press    =        39.5798 
-Volume   =     11071.8725 
-SHAKE stats (type/ave/delta) on step 1285000
-  2 1.08999 8.68274e-07
-  4 0.94499 0
-  5 0.99999 6.60066e-06
-  6 109.47 0.000492576
----------------- Step  1285000 ----- CPU =   4286.3242 (sec) ----------------
-TotEng   =     -3372.3959 KinEng   =       601.3654 Temp     =       277.6316 
-PotEng   =     -3973.7613 E_bond   =         0.4417 E_angle  =         3.0061 
-E_dihed  =         1.3510 E_impro  =         0.0000 E_vdwl   =       747.5010 
-E_coul   =     14800.6466 E_long   =    -19526.7078 Press    =        37.8027 
-Volume   =     10898.9260 
-SHAKE stats (type/ave/delta) on step 1290000
-  2 1.09008 1.29895e-06
-  4 0.945066 0
-  5 1.00007 9.17541e-06
-  6 109.47 0.000679462
----------------- Step  1290000 ----- CPU =   4303.1605 (sec) ----------------
-TotEng   =     -3401.3438 KinEng   =       652.9587 Temp     =       301.4506 
-PotEng   =     -4054.3025 E_bond   =         0.2086 E_angle  =         1.0594 
-E_dihed  =         1.4038 E_impro  =         0.0000 E_vdwl   =       839.6515 
-E_coul   =     14624.9719 E_long   =    -19521.5977 Press    =      1193.6775 
-Volume   =     11030.3710 
-SHAKE stats (type/ave/delta) on step 1295000
-  2 1.0899 2.19594e-06
-  4 0.944914 0
-  5 0.999909 6.34776e-06
-  6 109.47 0.00057944
----------------- Step  1295000 ----- CPU =   4320.2636 (sec) ----------------
-TotEng   =     -3409.5114 KinEng   =       631.5804 Temp     =       291.5809 
-PotEng   =     -4041.0918 E_bond   =         0.0983 E_angle  =         2.4228 
-E_dihed  =         0.6114 E_impro  =         0.0000 E_vdwl   =       821.8726 
-E_coul   =     14657.7191 E_long   =    -19523.8161 Press    =       677.7524 
-Volume   =     11161.5110 
-SHAKE stats (type/ave/delta) on step 1300000
-  2 1.08987 2.92274e-08
-  4 0.944886 0
-  5 0.999881 3.59305e-06
-  6 109.47 0.000388752
----------------- Step  1300000 ----- CPU =   4337.3004 (sec) ----------------
-TotEng   =     -3388.2119 KinEng   =       663.7957 Temp     =       306.4537 
-PotEng   =     -4052.0077 E_bond   =         0.7724 E_angle  =         1.8747 
-E_dihed  =         0.1514 E_impro  =         0.0000 E_vdwl   =       702.5228 
-E_coul   =     14768.8225 E_long   =    -19526.1515 Press    =     -1495.3392 
-Volume   =     11105.7317 
-SHAKE stats (type/ave/delta) on step 1305000
-  2 1.09004 1.44458e-06
-  4 0.945035 0
-  5 1.00004 9.11316e-06
-  6 109.47 0.000956039
----------------- Step  1305000 ----- CPU =   4354.3805 (sec) ----------------
-TotEng   =     -3374.2736 KinEng   =       677.4380 Temp     =       312.7519 
-PotEng   =     -4051.7115 E_bond   =         0.0053 E_angle  =         3.1638 
-E_dihed  =         0.0552 E_impro  =         0.0000 E_vdwl   =       825.0973 
-E_coul   =     14646.0044 E_long   =    -19526.0375 Press    =      1263.3179 
-Volume   =     10840.2249 
-SHAKE stats (type/ave/delta) on step 1310000
-  2 1.09 7.58293e-07
-  4 0.945002 0
-  5 1 6.791e-06
-  6 109.47 0.000593519
----------------- Step  1310000 ----- CPU =   4370.9939 (sec) ----------------
-TotEng   =     -3358.5108 KinEng   =       645.3641 Temp     =       297.9444 
-PotEng   =     -4003.8749 E_bond   =         0.2219 E_angle  =         3.2818 
-E_dihed  =         0.5688 E_impro  =         0.0000 E_vdwl   =       797.3032 
-E_coul   =     14718.4346 E_long   =    -19523.6851 Press    =      1142.1313 
-Volume   =     10805.3630 
-SHAKE stats (type/ave/delta) on step 1315000
-  2 1.09016 8.899e-08
-  4 0.945135 0
-  5 1.00014 4.84576e-06
-  6 109.47 0.000392312
----------------- Step  1315000 ----- CPU =   4387.9602 (sec) ----------------
-TotEng   =     -3389.0775 KinEng   =       655.0895 Temp     =       302.4343 
-PotEng   =     -4044.1670 E_bond   =         0.0556 E_angle  =         3.2950 
-E_dihed  =         1.3327 E_impro  =         0.0000 E_vdwl   =       785.9210 
-E_coul   =     14689.7059 E_long   =    -19524.4772 Press    =       202.7210 
-Volume   =     10894.5020 
-SHAKE stats (type/ave/delta) on step 1320000
-  2 1.09 1.97156e-07
-  4 0.945004 0
-  5 1.00001 4.33459e-06
-  6 109.47 0.00035969
----------------- Step  1320000 ----- CPU =   4405.1330 (sec) ----------------
-TotEng   =     -3396.5958 KinEng   =       628.2032 Temp     =       290.0218 
-PotEng   =     -4024.7991 E_bond   =         0.0122 E_angle  =         1.2455 
-E_dihed  =         0.1500 E_impro  =         0.0000 E_vdwl   =       774.2510 
-E_coul   =     14723.3027 E_long   =    -19523.7605 Press    =       -62.1255 
-Volume   =     10956.6996 
-SHAKE stats (type/ave/delta) on step 1325000
-  2 1.08992 3.81649e-07
-  4 0.944934 0
-  5 0.999931 3.95944e-06
-  6 109.47 0.000436194
----------------- Step  1325000 ----- CPU =   4422.1562 (sec) ----------------
-TotEng   =     -3409.8751 KinEng   =       643.9679 Temp     =       297.2998 
-PotEng   =     -4053.8430 E_bond   =         0.0654 E_angle  =         3.4542 
-E_dihed  =         1.1140 E_impro  =         0.0000 E_vdwl   =       798.6754 
-E_coul   =     14667.4979 E_long   =    -19524.6498 Press    =       600.3952 
-Volume   =     10828.6717 
-SHAKE stats (type/ave/delta) on step 1330000
-  2 1.08987 3.09042e-07
-  4 0.944888 0
-  5 0.999882 5.49447e-06
-  6 109.47 0.000438491
----------------- Step  1330000 ----- CPU =   4439.0890 (sec) ----------------
-TotEng   =     -3394.9435 KinEng   =       648.6166 Temp     =       299.4460 
-PotEng   =     -4043.5601 E_bond   =         0.2427 E_angle  =         3.8453 
-E_dihed  =         0.3357 E_impro  =         0.0000 E_vdwl   =       773.1061 
-E_coul   =     14704.2935 E_long   =    -19525.3834 Press    =        26.1081 
-Volume   =     11010.8100 
-SHAKE stats (type/ave/delta) on step 1335000
-  2 1.08997 4.35631e-07
-  4 0.944975 0
-  5 0.999975 8.87548e-06
-  6 109.47 0.000752162
----------------- Step  1335000 ----- CPU =   4455.7106 (sec) ----------------
-TotEng   =     -3385.1159 KinEng   =       662.5788 Temp     =       305.8919 
-PotEng   =     -4047.6947 E_bond   =         0.0249 E_angle  =         1.3358 
-E_dihed  =         0.1530 E_impro  =         0.0000 E_vdwl   =       818.4754 
-E_coul   =     14657.9894 E_long   =    -19525.6732 Press    =       678.5986 
-Volume   =     11107.9052 
-SHAKE stats (type/ave/delta) on step 1340000
-  2 1.09005 3.75217e-07
-  4 0.94504 0
-  5 1.00004 6.70945e-06
-  6 109.47 0.000497285
----------------- Step  1340000 ----- CPU =   4472.7382 (sec) ----------------
-TotEng   =     -3373.1718 KinEng   =       625.0280 Temp     =       288.5559 
-PotEng   =     -3998.1998 E_bond   =         0.2068 E_angle  =         2.6163 
-E_dihed  =         0.9711 E_impro  =         0.0000 E_vdwl   =       732.2858 
-E_coul   =     14788.5478 E_long   =    -19522.8277 Press    =      -781.7386 
-Volume   =     11092.8430 
-SHAKE stats (type/ave/delta) on step 1345000
-  2 1.08994 2.14471e-06
-  4 0.944951 0
-  5 0.99995 1.18852e-05
-  6 109.47 0.000903288
----------------- Step  1345000 ----- CPU =   4490.2295 (sec) ----------------
-TotEng   =     -3392.4963 KinEng   =       659.8885 Temp     =       304.6499 
-PotEng   =     -4052.3848 E_bond   =         0.2884 E_angle  =         1.7768 
-E_dihed  =         1.1153 E_impro  =         0.0000 E_vdwl   =       760.4937 
-E_coul   =     14708.8691 E_long   =    -19524.9281 Press    =         6.1259 
-Volume   =     10874.9385 
-SHAKE stats (type/ave/delta) on step 1350000
-  2 1.09006 2.14158e-07
-  4 0.945051 0
-  5 1.00006 5.47193e-06
-  6 109.47 0.00048341
----------------- Step  1350000 ----- CPU =   4508.0957 (sec) ----------------
-TotEng   =     -3324.3880 KinEng   =       676.6744 Temp     =       312.3994 
-PotEng   =     -4001.0625 E_bond   =         0.3416 E_angle  =         3.2621 
-E_dihed  =         2.0130 E_impro  =         0.0000 E_vdwl   =       766.6475 
-E_coul   =     14752.0150 E_long   =    -19525.3418 Press    =       354.7391 
-Volume   =     10986.8841 
-SHAKE stats (type/ave/delta) on step 1355000
-  2 1.09004 5.07508e-07
-  4 0.945033 0
-  5 1.00004 6.68179e-06
-  6 109.47 0.000505901
----------------- Step  1355000 ----- CPU =   4525.4123 (sec) ----------------
-TotEng   =     -3425.7828 KinEng   =       640.4597 Temp     =       295.6802 
-PotEng   =     -4066.2424 E_bond   =         0.3771 E_angle  =         4.7012 
-E_dihed  =         0.9286 E_impro  =         0.0000 E_vdwl   =       784.4393 
-E_coul   =     14668.4489 E_long   =    -19525.1375 Press    =        60.9959 
-Volume   =     10914.4476 
-SHAKE stats (type/ave/delta) on step 1360000
-  2 1.09005 3.72105e-07
-  4 0.945045 1.55431e-15
-  5 1.00005 4.30472e-06
-  6 109.47 0.000471234
----------------- Step  1360000 ----- CPU =   4542.7691 (sec) ----------------
-TotEng   =     -3375.1432 KinEng   =       624.2282 Temp     =       288.1866 
-PotEng   =     -3999.3714 E_bond   =         0.4632 E_angle  =         2.4394 
-E_dihed  =         0.8092 E_impro  =         0.0000 E_vdwl   =       758.1828 
-E_coul   =     14762.4586 E_long   =    -19523.7246 Press    =       220.0010 
-Volume   =     10840.4386 
-SHAKE stats (type/ave/delta) on step 1365000
-  2 1.08991 2.48592e-08
-  4 0.944923 0
-  5 0.999919 3.76875e-06
-  6 109.47 0.000368054
----------------- Step  1365000 ----- CPU =   4559.6532 (sec) ----------------
-TotEng   =     -3390.0966 KinEng   =       638.4445 Temp     =       294.7499 
-PotEng   =     -4028.5411 E_bond   =         0.2335 E_angle  =         2.8228 
-E_dihed  =         0.2555 E_impro  =         0.0000 E_vdwl   =       721.5508 
-E_coul   =     14769.2887 E_long   =    -19522.6922 Press    =     -1251.4196 
-Volume   =     11165.7429 
-SHAKE stats (type/ave/delta) on step 1370000
-  2 1.09001 3.39557e-06
-  4 0.945007 0
-  5 1.00001 1.17028e-05
-  6 109.47 0.00117554
----------------- Step  1370000 ----- CPU =   4576.6546 (sec) ----------------
-TotEng   =     -3420.6295 KinEng   =       642.6974 Temp     =       296.7133 
-PotEng   =     -4063.3269 E_bond   =         0.6258 E_angle  =         2.4262 
-E_dihed  =         0.7189 E_impro  =         0.0000 E_vdwl   =       787.6060 
-E_coul   =     14670.7554 E_long   =    -19525.4592 Press    =      -220.2636 
-Volume   =     10956.9468 
-SHAKE stats (type/ave/delta) on step 1375000
-  2 1.08991 3.25416e-06
-  4 0.94492 0
-  5 0.999916 1.20094e-05
-  6 109.47 0.00102788
----------------- Step  1375000 ----- CPU =   4593.9191 (sec) ----------------
-TotEng   =     -3400.3885 KinEng   =       644.8817 Temp     =       297.7217 
-PotEng   =     -4045.2703 E_bond   =         0.4451 E_angle  =         1.3267 
-E_dihed  =         0.4456 E_impro  =         0.0000 E_vdwl   =       779.3241 
-E_coul   =     14699.0513 E_long   =    -19525.8630 Press    =       301.3961 
-Volume   =     10749.7449 
-SHAKE stats (type/ave/delta) on step 1380000
-  2 1.09 1.64445e-06
-  4 0.944998 0
-  5 0.999999 1.20416e-05
-  6 109.47 0.000889876
----------------- Step  1380000 ----- CPU =   4609.7559 (sec) ----------------
-TotEng   =     -3360.1285 KinEng   =       663.7787 Temp     =       306.4459 
-PotEng   =     -4023.9072 E_bond   =         0.3058 E_angle  =         3.4502 
-E_dihed  =         0.5401 E_impro  =         0.0000 E_vdwl   =       750.9643 
-E_coul   =     14747.8573 E_long   =    -19527.0251 Press    =      -237.7572 
-Volume   =     10899.9656 
-SHAKE stats (type/ave/delta) on step 1385000
-  2 1.09005 3.27207e-07
-  4 0.945041 0
-  5 1.00004 3.92462e-06
-  6 109.47 0.000415633
----------------- Step  1385000 ----- CPU =   4625.2963 (sec) ----------------
-TotEng   =     -3416.8812 KinEng   =       602.8244 Temp     =       278.3052 
-PotEng   =     -4019.7055 E_bond   =         1.6254 E_angle  =         1.5316 
-E_dihed  =         0.0645 E_impro  =         0.0000 E_vdwl   =       831.3295 
-E_coul   =     14669.5776 E_long   =    -19523.8341 Press    =      1094.1906 
-Volume   =     10962.7219 
-SHAKE stats (type/ave/delta) on step 1390000
-  2 1.08986 5.80596e-07
-  4 0.94488 0
-  5 0.999875 7.85413e-06
-  6 109.47 0.000730982
----------------- Step  1390000 ----- CPU =   4640.9710 (sec) ----------------
-TotEng   =     -3400.9652 KinEng   =       639.4508 Temp     =       295.2145 
-PotEng   =     -4040.4160 E_bond   =         1.2215 E_angle  =         3.1093 
-E_dihed  =         0.3841 E_impro  =         0.0000 E_vdwl   =       762.7342 
-E_coul   =     14717.1042 E_long   =    -19524.9693 Press    =        62.5977 
-Volume   =     10880.8133 
-SHAKE stats (type/ave/delta) on step 1395000
-  2 1.08996 2.7506e-06
-  4 0.944966 0
-  5 0.999965 8.41156e-06
-  6 109.47 0.00094845
----------------- Step  1395000 ----- CPU =   4656.5670 (sec) ----------------
-TotEng   =     -3325.4631 KinEng   =       657.2473 Temp     =       303.4305 
-PotEng   =     -3982.7104 E_bond   =         1.6928 E_angle  =         3.5340 
-E_dihed  =         0.3853 E_impro  =         0.0000 E_vdwl   =       724.0868 
-E_coul   =     14812.2621 E_long   =    -19524.6715 Press    =      -474.9155 
-Volume   =     11013.1475 
-SHAKE stats (type/ave/delta) on step 1400000
-  2 1.09001 5.2214e-06
-  4 0.945012 0
-  5 1.00001 1.04497e-05
-  6 109.47 0.00107383
----------------- Step  1400000 ----- CPU =   4672.3936 (sec) ----------------
-TotEng   =     -3355.3051 KinEng   =       633.0816 Temp     =       292.2740 
-PotEng   =     -3988.3867 E_bond   =         1.2555 E_angle  =         4.3261 
-E_dihed  =         0.3512 E_impro  =         0.0000 E_vdwl   =       726.6919 
-E_coul   =     14803.6033 E_long   =    -19524.6148 Press    =      -612.5750 
-Volume   =     11106.4078 
-SHAKE stats (type/ave/delta) on step 1405000
-  2 1.09008 1.11108e-06
-  4 0.945073 0
-  5 1.00008 4.61028e-06
-  6 109.47 0.00049374
----------------- Step  1405000 ----- CPU =   4689.8652 (sec) ----------------
-TotEng   =     -3422.5056 KinEng   =       643.9113 Temp     =       297.2737 
-PotEng   =     -4066.4170 E_bond   =         0.1601 E_angle  =         3.4045 
-E_dihed  =         0.1044 E_impro  =         0.0000 E_vdwl   =       736.4199 
-E_coul   =     14718.8020 E_long   =    -19525.3079 Press    =      -854.2788 
-Volume   =     10939.7927 
-SHAKE stats (type/ave/delta) on step 1410000
-  2 1.09002 1.23548e-06
-  4 0.945019 0
-  5 1.00002 1.26958e-05
-  6 109.47 0.0010397
----------------- Step  1410000 ----- CPU =   4706.8642 (sec) ----------------
-TotEng   =     -3378.0358 KinEng   =       648.1587 Temp     =       299.2346 
-PotEng   =     -4026.1945 E_bond   =         0.2518 E_angle  =         2.6359 
-E_dihed  =         0.4034 E_impro  =         0.0000 E_vdwl   =       761.3072 
-E_coul   =     14732.4942 E_long   =    -19523.2871 Press    =       -58.7040 
-Volume   =     11074.1753 
-SHAKE stats (type/ave/delta) on step 1415000
-  2 1.09001 1.0039e-07
-  4 0.945012 0
-  5 1.00001 3.46393e-06
-  6 109.47 0.000358513
----------------- Step  1415000 ----- CPU =   4723.9790 (sec) ----------------
-TotEng   =     -3333.4819 KinEng   =       646.8765 Temp     =       298.6427 
-PotEng   =     -3980.3585 E_bond   =         0.5555 E_angle  =         5.2926 
-E_dihed  =         0.2285 E_impro  =         0.0000 E_vdwl   =       715.5711 
-E_coul   =     14822.6289 E_long   =    -19524.6350 Press    =      -538.5154 
-Volume   =     11019.4324 
-SHAKE stats (type/ave/delta) on step 1420000
-  2 1.08997 7.05015e-07
-  4 0.944972 0
-  5 0.999973 6.21325e-06
-  6 109.47 0.000660283
----------------- Step  1420000 ----- CPU =   4741.0269 (sec) ----------------
-TotEng   =     -3358.3918 KinEng   =       659.5778 Temp     =       304.5065 
-PotEng   =     -4017.9696 E_bond   =         0.2407 E_angle  =         2.5964 
-E_dihed  =         1.1375 E_impro  =         0.0000 E_vdwl   =       782.2809 
-E_coul   =     14720.6495 E_long   =    -19524.8746 Press    =       272.4834 
-Volume   =     11037.5752 
-SHAKE stats (type/ave/delta) on step 1425000
-  2 1.08995 6.38143e-07
-  4 0.944958 0
-  5 0.999956 5.00387e-06
-  6 109.47 0.000499962
----------------- Step  1425000 ----- CPU =   4758.1682 (sec) ----------------
-TotEng   =     -3406.0673 KinEng   =       645.6609 Temp     =       298.0815 
-PotEng   =     -4051.7282 E_bond   =         0.5005 E_angle  =         2.9465 
-E_dihed  =         0.4885 E_impro  =         0.0000 E_vdwl   =       729.5201 
-E_coul   =     14743.1067 E_long   =    -19528.2907 Press    =      -766.9328 
-Volume   =     10991.5170 
-SHAKE stats (type/ave/delta) on step 1430000
-  2 1.08987 7.59711e-07
-  4 0.944884 0
-  5 0.999878 4.12993e-06
-  6 109.47 0.000463537
----------------- Step  1430000 ----- CPU =   4775.4867 (sec) ----------------
-TotEng   =     -3351.8676 KinEng   =       638.8127 Temp     =       294.9199 
-PotEng   =     -3990.6803 E_bond   =         0.9694 E_angle  =         3.9983 
-E_dihed  =         0.2716 E_impro  =         0.0000 E_vdwl   =       781.0625 
-E_coul   =     14748.5703 E_long   =    -19525.5524 Press    =       297.6394 
-Volume   =     10970.7291 
-SHAKE stats (type/ave/delta) on step 1435000
-  2 1.0901 1.17232e-06
-  4 0.945089 0
-  5 1.00009 1.34612e-05
-  6 109.47 0.00080659
----------------- Step  1435000 ----- CPU =   4792.7192 (sec) ----------------
-TotEng   =     -3343.9711 KinEng   =       654.7056 Temp     =       302.2571 
-PotEng   =     -3998.6767 E_bond   =         1.0140 E_angle  =         2.6343 
-E_dihed  =         0.1458 E_impro  =         0.0000 E_vdwl   =       749.6446 
-E_coul   =     14770.7628 E_long   =    -19522.8781 Press    =        43.9784 
-Volume   =     10848.3888 
-SHAKE stats (type/ave/delta) on step 1440000
-  2 1.08982 1.6854e-07
-  4 0.94484 0
-  5 0.999832 3.832e-06
-  6 109.47 0.000392185
----------------- Step  1440000 ----- CPU =   4809.3135 (sec) ----------------
-TotEng   =     -3356.4094 KinEng   =       639.3754 Temp     =       295.1796 
-PotEng   =     -3995.7848 E_bond   =         0.1284 E_angle  =         3.5266 
-E_dihed  =         0.5434 E_impro  =         0.0000 E_vdwl   =       732.4788 
-E_coul   =     14791.4299 E_long   =    -19523.8918 Press    =      -153.4761 
-Volume   =     10789.1322 
-SHAKE stats (type/ave/delta) on step 1445000
-  2 1.08994 3.70833e-07
-  4 0.944946 0
-  5 0.999943 7.09523e-06
-  6 109.47 0.000526918
----------------- Step  1445000 ----- CPU =   4825.8692 (sec) ----------------
-TotEng   =     -3367.0791 KinEng   =       648.3472 Temp     =       299.3216 
-PotEng   =     -4015.4263 E_bond   =         0.6333 E_angle  =         3.2564 
-E_dihed  =         1.3244 E_impro  =         0.0000 E_vdwl   =       722.2539 
-E_coul   =     14779.4334 E_long   =    -19522.3278 Press    =      -876.1929 
-Volume   =     11113.4120 
-SHAKE stats (type/ave/delta) on step 1450000
-  2 1.08996 1.60063e-06
-  4 0.944962 0
-  5 0.99996 7.41796e-06
-  6 109.47 0.000838327
----------------- Step  1450000 ----- CPU =   4842.7497 (sec) ----------------
-TotEng   =     -3370.6409 KinEng   =       643.4919 Temp     =       297.0801 
-PotEng   =     -4014.1328 E_bond   =         0.0895 E_angle  =         3.0994 
-E_dihed  =         0.1034 E_impro  =         0.0000 E_vdwl   =       729.4593 
-E_coul   =     14774.6392 E_long   =    -19521.5235 Press    =      -534.9700 
-Volume   =     10963.6543 
-SHAKE stats (type/ave/delta) on step 1455000
-  2 1.09003 6.07673e-07
-  4 0.945022 0
-  5 1.00002 4.25384e-06
-  6 109.47 0.000435197
----------------- Step  1455000 ----- CPU =   4859.8795 (sec) ----------------
-TotEng   =     -3394.6525 KinEng   =       621.7449 Temp     =       287.0402 
-PotEng   =     -4016.3974 E_bond   =         0.0068 E_angle  =         5.1685 
-E_dihed  =         0.5590 E_impro  =         0.0000 E_vdwl   =       732.1989 
-E_coul   =     14768.1469 E_long   =    -19522.4774 Press    =      -478.4633 
-Volume   =     10765.8624 
-SHAKE stats (type/ave/delta) on step 1460000
-  2 1.09007 8.1327e-07
-  4 0.945058 0
-  5 1.00006 7.61415e-06
-  6 109.47 0.000721817
----------------- Step  1460000 ----- CPU =   4877.4114 (sec) ----------------
-TotEng   =     -3322.4101 KinEng   =       649.3925 Temp     =       299.8042 
-PotEng   =     -3971.8026 E_bond   =         1.4254 E_angle  =         3.5418 
-E_dihed  =         2.6750 E_impro  =         0.0000 E_vdwl   =       770.3438 
-E_coul   =     14773.3526 E_long   =    -19523.1412 Press    =       170.8126 
-Volume   =     11005.0495 
-SHAKE stats (type/ave/delta) on step 1465000
-  2 1.08992 2.04409e-06
-  4 0.944927 0
-  5 0.999923 7.86999e-06
-  6 109.47 0.000684125
----------------- Step  1465000 ----- CPU =   4894.9333 (sec) ----------------
-TotEng   =     -3383.6505 KinEng   =       651.3009 Temp     =       300.6853 
-PotEng   =     -4034.9514 E_bond   =         1.1030 E_angle  =         2.6562 
-E_dihed  =         0.5246 E_impro  =         0.0000 E_vdwl   =       779.2603 
-E_coul   =     14707.3314 E_long   =    -19525.8269 Press    =      -401.1807 
-Volume   =     11350.9546 
-SHAKE stats (type/ave/delta) on step 1470000
-  2 1.09004 6.57081e-06
-  4 0.94504 0
-  5 1.00004 1.06818e-05
-  6 109.47 0.00106398
----------------- Step  1470000 ----- CPU =   4912.4527 (sec) ----------------
-TotEng   =     -3409.3201 KinEng   =       641.9119 Temp     =       296.3506 
-PotEng   =     -4051.2320 E_bond   =         0.3859 E_angle  =         3.3893 
-E_dihed  =         1.1550 E_impro  =         0.0000 E_vdwl   =       891.3808 
-E_coul   =     14577.0992 E_long   =    -19524.6421 Press    =      2251.9562 
-Volume   =     10886.4966 
-SHAKE stats (type/ave/delta) on step 1475000
-  2 1.09007 5.28975e-07
-  4 0.94506 0
-  5 1.00006 4.6822e-06
-  6 109.47 0.000421643
----------------- Step  1475000 ----- CPU =   4929.1049 (sec) ----------------
-TotEng   =     -3417.9800 KinEng   =       664.4582 Temp     =       306.7596 
-PotEng   =     -4082.4383 E_bond   =         0.2469 E_angle  =         3.4858 
-E_dihed  =         0.7325 E_impro  =         0.0000 E_vdwl   =       840.8882 
-E_coul   =     14596.3463 E_long   =    -19524.1380 Press    =      1110.7463 
-Volume   =     10917.1388 
-SHAKE stats (type/ave/delta) on step 1480000
-  2 1.0899 1.90139e-06
-  4 0.944909 0
-  5 0.999905 6.85708e-06
-  6 109.47 0.000838556
----------------- Step  1480000 ----- CPU =   4946.3153 (sec) ----------------
-TotEng   =     -3328.3104 KinEng   =       645.4105 Temp     =       297.9658 
-PotEng   =     -3973.7209 E_bond   =         0.2146 E_angle  =         3.2115 
-E_dihed  =         0.5849 E_impro  =         0.0000 E_vdwl   =       742.5106 
-E_coul   =     14804.8241 E_long   =    -19525.0667 Press    =      -328.8295 
-Volume   =     11122.1281 
-SHAKE stats (type/ave/delta) on step 1485000
-  2 1.09003 5.67258e-07
-  4 0.945027 0
-  5 1.00003 4.49688e-06
-  6 109.47 0.000532913
----------------- Step  1485000 ----- CPU =   4963.3290 (sec) ----------------
-TotEng   =     -3358.6464 KinEng   =       629.9149 Temp     =       290.8120 
-PotEng   =     -3988.5613 E_bond   =         1.3622 E_angle  =         2.1331 
-E_dihed  =         0.8202 E_impro  =         0.0000 E_vdwl   =       774.3207 
-E_coul   =     14755.3133 E_long   =    -19522.5108 Press    =       184.2674 
-Volume   =     11081.4422 
-SHAKE stats (type/ave/delta) on step 1490000
-  2 1.08996 2.14808e-07
-  4 0.944967 0
-  5 0.999965 4.85675e-06
-  6 109.47 0.000388127
----------------- Step  1490000 ----- CPU =   4980.1804 (sec) ----------------
-TotEng   =     -3398.9504 KinEng   =       628.7239 Temp     =       290.2622 
-PotEng   =     -4027.6743 E_bond   =         0.2037 E_angle  =         2.8282 
-E_dihed  =         0.5355 E_impro  =         0.0000 E_vdwl   =       809.1112 
-E_coul   =     14684.4880 E_long   =    -19524.8409 Press    =       873.4826 
-Volume   =     10840.9518 
-SHAKE stats (type/ave/delta) on step 1495000
-  2 1.08996 3.77026e-06
-  4 0.944967 0
-  5 0.999965 1.0221e-05
-  6 109.47 0.000772567
----------------- Step  1495000 ----- CPU =   4997.6246 (sec) ----------------
-TotEng   =     -3384.3494 KinEng   =       645.1340 Temp     =       297.8382 
-PotEng   =     -4029.4834 E_bond   =         0.1352 E_angle  =         2.6831 
-E_dihed  =         1.4816 E_impro  =         0.0000 E_vdwl   =       791.6757 
-E_coul   =     14696.6109 E_long   =    -19522.0698 Press    =       854.4324 
-Volume   =     10806.8129 
-SHAKE stats (type/ave/delta) on step 1500000
-  2 1.09001 7.17839e-07
-  4 0.945011 0
-  5 1.00001 5.23802e-06
-  6 109.47 0.000464499
----------------- Step  1500000 ----- CPU =   5015.1390 (sec) ----------------
-TotEng   =     -3354.9389 KinEng   =       653.9768 Temp     =       301.9206 
-PotEng   =     -4008.9157 E_bond   =         0.1131 E_angle  =         2.3140 
-E_dihed  =         0.5214 E_impro  =         0.0000 E_vdwl   =       738.7784 
-E_coul   =     14774.4640 E_long   =    -19525.1066 Press    =      -605.0313 
-Volume   =     10986.4398 
-SHAKE stats (type/ave/delta) on step 1505000
-  2 1.08989 6.13691e-07
-  4 0.944903 0
-  5 0.999898 5.42653e-06
-  6 109.47 0.000486626
----------------- Step  1505000 ----- CPU =   5030.5307 (sec) ----------------
-TotEng   =     -3376.4626 KinEng   =       661.3113 Temp     =       305.3067 
-PotEng   =     -4037.7738 E_bond   =         0.0926 E_angle  =         4.9349 
-E_dihed  =         0.1225 E_impro  =         0.0000 E_vdwl   =       791.9490 
-E_coul   =     14686.9486 E_long   =    -19521.8215 Press    =       415.0097 
-Volume   =     10931.1483 
-SHAKE stats (type/ave/delta) on step 1510000
-  2 1.09005 2.41174e-06
-  4 0.94504 0
-  5 1.00004 6.30675e-06
-  6 109.47 0.000525542
----------------- Step  1510000 ----- CPU =   5045.7703 (sec) ----------------
-TotEng   =     -3320.7255 KinEng   =       684.8487 Temp     =       316.1732 
-PotEng   =     -4005.5743 E_bond   =         1.0861 E_angle  =         1.9223 
-E_dihed  =         0.2186 E_impro  =         0.0000 E_vdwl   =       749.3604 
-E_coul   =     14764.6445 E_long   =    -19522.8061 Press    =       -82.9078 
-Volume   =     11038.7165 
-SHAKE stats (type/ave/delta) on step 1515000
-  2 1.09005 1.38196e-06
-  4 0.945039 0
-  5 1.00004 7.77411e-06
-  6 109.47 0.000540192
----------------- Step  1515000 ----- CPU =   5061.8964 (sec) ----------------
-TotEng   =     -3402.3280 KinEng   =       651.6939 Temp     =       300.8667 
-PotEng   =     -4054.0219 E_bond   =         0.2350 E_angle  =         1.5727 
-E_dihed  =         0.6144 E_impro  =         0.0000 E_vdwl   =       788.5099 
-E_coul   =     14679.8745 E_long   =    -19524.8283 Press    =       124.0795 
-Volume   =     10954.2189 
-SHAKE stats (type/ave/delta) on step 1520000
-  2 1.08997 5.66371e-07
-  4 0.944977 0
-  5 0.999977 4.66791e-06
-  6 109.47 0.000370612
----------------- Step  1520000 ----- CPU =   5077.1699 (sec) ----------------
-TotEng   =     -3401.7087 KinEng   =       645.0606 Temp     =       297.8043 
-PotEng   =     -4046.7693 E_bond   =         0.3374 E_angle  =         2.8250 
-E_dihed  =         1.8324 E_impro  =         0.0000 E_vdwl   =       795.0103 
-E_coul   =     14678.0168 E_long   =    -19524.7912 Press    =       336.6639 
-Volume   =     10869.9169 
-SHAKE stats (type/ave/delta) on step 1525000
-  2 1.09003 1.26308e-06
-  4 0.945024 0
-  5 1.00003 5.18518e-06
-  6 109.47 0.000540009
----------------- Step  1525000 ----- CPU =   5092.9874 (sec) ----------------
-TotEng   =     -3421.8516 KinEng   =       654.2415 Temp     =       302.0428 
-PotEng   =     -4076.0930 E_bond   =         0.0209 E_angle  =         4.0290 
-E_dihed  =         0.4488 E_impro  =         0.0000 E_vdwl   =       755.7335 
-E_coul   =     14688.8657 E_long   =    -19525.1910 Press    =      -495.9556 
-Volume   =     10961.4870 
-SHAKE stats (type/ave/delta) on step 1530000
-  2 1.09007 9.72533e-07
-  4 0.945057 0
-  5 1.00006 4.77516e-06
-  6 109.47 0.000382315
----------------- Step  1530000 ----- CPU =   5110.2249 (sec) ----------------
-TotEng   =     -3376.6633 KinEng   =       629.6397 Temp     =       290.6849 
-PotEng   =     -4006.3030 E_bond   =         0.0515 E_angle  =         5.0323 
-E_dihed  =         0.3560 E_impro  =         0.0000 E_vdwl   =       707.4266 
-E_coul   =     14806.1543 E_long   =    -19525.3237 Press    =     -1186.0165 
-Volume   =     11026.4307 
-SHAKE stats (type/ave/delta) on step 1535000
-  2 1.09002 1.25252e-06
-  4 0.945013 0
-  5 1.00001 7.85404e-06
-  6 109.47 0.00057546
----------------- Step  1535000 ----- CPU =   5127.7885 (sec) ----------------
-TotEng   =     -3351.5775 KinEng   =       644.1015 Temp     =       297.3615 
-PotEng   =     -3995.6790 E_bond   =         1.6708 E_angle  =         4.2816 
-E_dihed  =         0.4525 E_impro  =         0.0000 E_vdwl   =       763.4264 
-E_coul   =     14758.6350 E_long   =    -19524.1454 Press    =       118.9556 
-Volume   =     10936.6528 
-SHAKE stats (type/ave/delta) on step 1540000
-  2 1.09002 4.15956e-06
-  4 0.945018 0
-  5 1.00002 1.40853e-05
-  6 109.47 0.00109654
----------------- Step  1540000 ----- CPU =   5145.3100 (sec) ----------------
-TotEng   =     -3362.9998 KinEng   =       647.7585 Temp     =       299.0498 
-PotEng   =     -4010.7583 E_bond   =         1.3513 E_angle  =         4.8792 
-E_dihed  =         0.1237 E_impro  =         0.0000 E_vdwl   =       734.0644 
-E_coul   =     14774.5022 E_long   =    -19525.6790 Press    =      -702.2453 
-Volume   =     11021.0540 
-SHAKE stats (type/ave/delta) on step 1545000
-  2 1.09006 8.32345e-07
-  4 0.945049 0
-  5 1.00005 9.0999e-06
-  6 109.47 0.000720017
----------------- Step  1545000 ----- CPU =   5162.5978 (sec) ----------------
-TotEng   =     -3358.7932 KinEng   =       642.7904 Temp     =       296.7562 
-PotEng   =     -4001.5836 E_bond   =         0.1292 E_angle  =         3.7927 
-E_dihed  =         1.1797 E_impro  =         0.0000 E_vdwl   =       747.0911 
-E_coul   =     14770.9703 E_long   =    -19524.7466 Press    =      -329.3249 
-Volume   =     11005.0271 
-SHAKE stats (type/ave/delta) on step 1550000
-  2 1.08997 1.46462e-06
-  4 0.944978 0
-  5 0.999977 6.4033e-06
-  6 109.47 0.00048735
----------------- Step  1550000 ----- CPU =   5179.2508 (sec) ----------------
-TotEng   =     -3390.3277 KinEng   =       642.5095 Temp     =       296.6265 
-PotEng   =     -4032.8372 E_bond   =         1.2013 E_angle  =         4.8178 
-E_dihed  =         0.2874 E_impro  =         0.0000 E_vdwl   =       761.1726 
-E_coul   =     14722.8741 E_long   =    -19523.1905 Press    =      -507.4685 
-Volume   =     11036.6356 
-SHAKE stats (type/ave/delta) on step 1555000
-  2 1.09006 1.78344e-06
-  4 0.945055 0
-  5 1.00006 4.25633e-06
-  6 109.47 0.00043191
----------------- Step  1555000 ----- CPU =   5196.0466 (sec) ----------------
-TotEng   =     -3395.4467 KinEng   =       621.3050 Temp     =       286.8371 
-PotEng   =     -4016.7516 E_bond   =         0.9199 E_angle  =         2.6828 
-E_dihed  =         1.2469 E_impro  =         0.0000 E_vdwl   =       742.6933 
-E_coul   =     14759.3219 E_long   =    -19523.6164 Press    =      -971.5174 
-Volume   =     11215.2933 
-SHAKE stats (type/ave/delta) on step 1560000
-  2 1.08994 1.95625e-07
-  4 0.94495 0
-  5 0.999948 3.76449e-06
-  6 109.47 0.000373303
----------------- Step  1560000 ----- CPU =   5213.2564 (sec) ----------------
-TotEng   =     -3327.2408 KinEng   =       657.6504 Temp     =       303.6166 
-PotEng   =     -3984.8913 E_bond   =         0.6571 E_angle  =         3.1630 
-E_dihed  =         0.0604 E_impro  =         0.0000 E_vdwl   =       731.5552 
-E_coul   =     14801.2480 E_long   =    -19521.5750 Press    =      -336.8712 
-Volume   =     10893.1580 
-SHAKE stats (type/ave/delta) on step 1565000
-  2 1.08992 1.02256e-06
-  4 0.944927 0
-  5 0.999924 6.46064e-06
-  6 109.47 0.000469483
----------------- Step  1565000 ----- CPU =   5230.3215 (sec) ----------------
-TotEng   =     -3367.1144 KinEng   =       636.5265 Temp     =       293.8644 
-PotEng   =     -4003.6409 E_bond   =         0.3875 E_angle  =         5.3327 
-E_dihed  =         0.3803 E_impro  =         0.0000 E_vdwl   =       742.9999 
-E_coul   =     14771.3037 E_long   =    -19524.0451 Press    =      -565.0110 
-Volume   =     11027.9969 
-SHAKE stats (type/ave/delta) on step 1570000
-  2 1.09002 1.08166e-06
-  4 0.94502 0
-  5 1.00002 4.38946e-06
-  6 109.47 0.000485266
----------------- Step  1570000 ----- CPU =   5247.4672 (sec) ----------------
-TotEng   =     -3410.5421 KinEng   =       627.3087 Temp     =       289.6088 
-PotEng   =     -4037.8507 E_bond   =         0.1267 E_angle  =         4.8651 
-E_dihed  =         0.1034 E_impro  =         0.0000 E_vdwl   =       779.1905 
-E_coul   =     14702.9025 E_long   =    -19525.0390 Press    =      -139.6470 
-Volume   =     11128.1196 
-SHAKE stats (type/ave/delta) on step 1575000
-  2 1.0899 3.86243e-06
-  4 0.944915 0
-  5 0.999911 1.28388e-05
-  6 109.47 0.00127571
----------------- Step  1575000 ----- CPU =   5264.1579 (sec) ----------------
-TotEng   =     -3356.0114 KinEng   =       657.2858 Temp     =       303.4483 
-PotEng   =     -4013.2972 E_bond   =         0.9993 E_angle  =         7.2813 
-E_dihed  =         0.4740 E_impro  =         0.0000 E_vdwl   =       771.8218 
-E_coul   =     14731.1985 E_long   =    -19525.0722 Press    =        13.1923 
-Volume   =     10984.9691 
-SHAKE stats (type/ave/delta) on step 1580000
-  2 1.09008 5.02859e-06
-  4 0.945067 0
-  5 1.00007 8.28088e-06
-  6 109.47 0.00089793
----------------- Step  1580000 ----- CPU =   5280.9832 (sec) ----------------
-TotEng   =     -3374.9198 KinEng   =       676.7103 Temp     =       312.4160 
-PotEng   =     -4051.6301 E_bond   =         0.4261 E_angle  =         3.0241 
-E_dihed  =         0.1661 E_impro  =         0.0000 E_vdwl   =       786.1752 
-E_coul   =     14682.1335 E_long   =    -19523.5551 Press    =       428.2540 
-Volume   =     10844.2728 
-SHAKE stats (type/ave/delta) on step 1585000
-  2 1.08997 6.91658e-07
-  4 0.944973 0
-  5 0.999972 4.60701e-06
-  6 109.47 0.00042018
----------------- Step  1585000 ----- CPU =   5297.6672 (sec) ----------------
-TotEng   =     -3438.4227 KinEng   =       604.1295 Temp     =       278.9077 
-PotEng   =     -4042.5523 E_bond   =         0.7282 E_angle  =         5.5581 
-E_dihed  =         0.3942 E_impro  =         0.0000 E_vdwl   =       783.2172 
-E_coul   =     14694.3293 E_long   =    -19526.7792 Press    =       189.9635 
-Volume   =     11008.9009 
-SHAKE stats (type/ave/delta) on step 1590000
-  2 1.09 1.26722e-06
-  4 0.944998 0
-  5 1 6.19527e-06
-  6 109.47 0.000535618
----------------- Step  1590000 ----- CPU =   5314.5909 (sec) ----------------
-TotEng   =     -3354.7031 KinEng   =       659.6526 Temp     =       304.5410 
-PotEng   =     -4014.3558 E_bond   =         2.8379 E_angle  =         2.2071 
-E_dihed  =         1.3174 E_impro  =         0.0000 E_vdwl   =       727.2415 
-E_coul   =     14773.8838 E_long   =    -19521.8435 Press    =      -947.4741 
-Volume   =     10922.5718 
-SHAKE stats (type/ave/delta) on step 1595000
-  2 1.08995 3.42026e-06
-  4 0.944959 0
-  5 0.999958 1.1182e-05
-  6 109.47 0.000860275
----------------- Step  1595000 ----- CPU =   5331.3676 (sec) ----------------
-TotEng   =     -3327.2330 KinEng   =       658.7800 Temp     =       304.1381 
-PotEng   =     -3986.0130 E_bond   =         0.7375 E_angle  =         2.6507 
-E_dihed  =         0.8789 E_impro  =         0.0000 E_vdwl   =       823.8210 
-E_coul   =     14708.0463 E_long   =    -19522.1474 Press    =      1457.8609 
-Volume   =     10945.2068 
-SHAKE stats (type/ave/delta) on step 1600000
-  2 1.08991 1.8865e-06
-  4 0.94492 0
-  5 0.999915 6.50887e-06
-  6 109.47 0.00063513
----------------- Step  1600000 ----- CPU =   5348.0988 (sec) ----------------
-TotEng   =     -3362.1059 KinEng   =       673.2056 Temp     =       310.7980 
-PotEng   =     -4035.3115 E_bond   =         0.1115 E_angle  =         3.8411 
-E_dihed  =         0.1050 E_impro  =         0.0000 E_vdwl   =       794.3375 
-E_coul   =     14691.7779 E_long   =    -19525.4844 Press    =       495.0824 
-Volume   =     10923.2005 
-SHAKE stats (type/ave/delta) on step 1605000
-  2 1.09005 5.46794e-07
-  4 0.945043 0
-  5 1.00005 4.90595e-06
-  6 109.47 0.000388475
----------------- Step  1605000 ----- CPU =   5364.9978 (sec) ----------------
-TotEng   =     -3406.6300 KinEng   =       639.0330 Temp     =       295.0215 
-PotEng   =     -4045.6630 E_bond   =         0.1907 E_angle  =         4.5961 
-E_dihed  =         1.0320 E_impro  =         0.0000 E_vdwl   =       741.8368 
-E_coul   =     14733.1465 E_long   =    -19526.4650 Press    =      -529.2644 
-Volume   =     10882.1168 
-SHAKE stats (type/ave/delta) on step 1610000
-  2 1.09005 3.72901e-06
-  4 0.945042 0
-  5 1.00005 1.15808e-05
-  6 109.47 0.000931188
----------------- Step  1610000 ----- CPU =   5382.0213 (sec) ----------------
-TotEng   =     -3405.9099 KinEng   =       616.4286 Temp     =       284.5858 
-PotEng   =     -4022.3385 E_bond   =         0.3821 E_angle  =         4.0264 
-E_dihed  =         1.6349 E_impro  =         0.0000 E_vdwl   =       791.8577 
-E_coul   =     14701.9812 E_long   =    -19522.2209 Press    =       348.2936 
-Volume   =     10892.0781 
-SHAKE stats (type/ave/delta) on step 1615000
-  2 1.09001 1.61704e-06
-  4 0.945007 0
-  5 1.00001 5.62452e-06
-  6 109.47 0.000568752
----------------- Step  1615000 ----- CPU =   5399.0111 (sec) ----------------
-TotEng   =     -3401.2975 KinEng   =       657.9103 Temp     =       303.7366 
-PotEng   =     -4059.2078 E_bond   =         0.0741 E_angle  =         4.5455 
-E_dihed  =         0.3989 E_impro  =         0.0000 E_vdwl   =       794.3534 
-E_coul   =     14666.3894 E_long   =    -19524.9692 Press    =       571.2813 
-Volume   =     10740.1173 
-SHAKE stats (type/ave/delta) on step 1620000
-  2 1.09 3.03691e-06
-  4 0.945002 0
-  5 1 1.26312e-05
-  6 109.47 0.00124639
----------------- Step  1620000 ----- CPU =   5416.4374 (sec) ----------------
-TotEng   =     -3369.7575 KinEng   =       695.7876 Temp     =       321.2234 
-PotEng   =     -4065.5451 E_bond   =         1.7240 E_angle  =         4.7917 
-E_dihed  =         0.2685 E_impro  =         0.0000 E_vdwl   =       752.0584 
-E_coul   =     14700.4363 E_long   =    -19524.8240 Press    =     -1060.8924 
-Volume   =     11093.0289 
-SHAKE stats (type/ave/delta) on step 1625000
-  2 1.08985 4.99466e-06
-  4 0.944869 1.22125e-15
-  5 0.999862 1.45381e-05
-  6 109.47 0.000809203
----------------- Step  1625000 ----- CPU =   5433.4899 (sec) ----------------
-TotEng   =     -3413.6027 KinEng   =       626.7130 Temp     =       289.3338 
-PotEng   =     -4040.3158 E_bond   =         0.2648 E_angle  =         4.7642 
-E_dihed  =         0.3478 E_impro  =         0.0000 E_vdwl   =       744.7488 
-E_coul   =     14734.5030 E_long   =    -19524.9443 Press    =     -1012.4206 
-Volume   =     11181.7867 
-SHAKE stats (type/ave/delta) on step 1630000
-  2 1.08994 1.68281e-06
-  4 0.944945 0
-  5 0.999942 7.1687e-06
-  6 109.47 0.000926689
----------------- Step  1630000 ----- CPU =   5449.1240 (sec) ----------------
-TotEng   =     -3287.0658 KinEng   =       685.0932 Temp     =       316.2861 
-PotEng   =     -3972.1590 E_bond   =         0.1992 E_angle  =         8.9252 
-E_dihed  =         0.7381 E_impro  =         0.0000 E_vdwl   =       802.6962 
-E_coul   =     14736.7765 E_long   =    -19521.4942 Press    =      1482.5276 
-Volume   =     10690.8868 
-SHAKE stats (type/ave/delta) on step 1635000
-  2 1.08998 2.88605e-06
-  4 0.944979 0
-  5 0.999978 4.5159e-06
-  6 109.47 0.000558727
----------------- Step  1635000 ----- CPU =   5465.3832 (sec) ----------------
-TotEng   =     -3322.8791 KinEng   =       671.9104 Temp     =       310.2000 
-PotEng   =     -3994.7894 E_bond   =         0.3908 E_angle  =         4.9589 
-E_dihed  =         0.4384 E_impro  =         0.0000 E_vdwl   =       712.1860 
-E_coul   =     14809.4508 E_long   =    -19522.2143 Press    =      -798.0595 
-Volume   =     10999.6759 
-SHAKE stats (type/ave/delta) on step 1640000
-  2 1.09 5.77212e-07
-  4 0.944996 0
-  5 0.999997 5.22214e-06
-  6 109.47 0.000497304
----------------- Step  1640000 ----- CPU =   5480.3670 (sec) ----------------
-TotEng   =     -3299.2479 KinEng   =       652.7235 Temp     =       301.3420 
-PotEng   =     -3951.9714 E_bond   =         0.7562 E_angle  =         3.7898 
-E_dihed  =         1.2925 E_impro  =         0.0000 E_vdwl   =       763.9819 
-E_coul   =     14803.3547 E_long   =    -19525.1465 Press    =       485.9821 
-Volume   =     10969.8067 
-SHAKE stats (type/ave/delta) on step 1645000
-  2 1.08991 7.17793e-07
-  4 0.944925 0
-  5 0.999922 7.21113e-06
-  6 109.47 0.000772455
----------------- Step  1645000 ----- CPU =   5495.4095 (sec) ----------------
-TotEng   =     -3323.4680 KinEng   =       654.8769 Temp     =       302.3362 
-PotEng   =     -3978.3448 E_bond   =         0.7367 E_angle  =         3.5639 
-E_dihed  =         2.3282 E_impro  =         0.0000 E_vdwl   =       793.6189 
-E_coul   =     14743.5798 E_long   =    -19522.1723 Press    =       792.5543 
-Volume   =     10988.5216 
-SHAKE stats (type/ave/delta) on step 1650000
-  2 1.09009 3.69384e-06
-  4 0.945073 0
-  5 1.00009 1.60627e-05
-  6 109.47 0.00133265
----------------- Step  1650000 ----- CPU =   5510.6825 (sec) ----------------
-TotEng   =     -3416.3779 KinEng   =       629.8822 Temp     =       290.7969 
-PotEng   =     -4046.2601 E_bond   =         0.4683 E_angle  =         5.4620 
-E_dihed  =         0.4284 E_impro  =         0.0000 E_vdwl   =       799.0424 
-E_coul   =     14672.5595 E_long   =    -19524.2208 Press    =       476.2828 
-Volume   =     11001.1424 
-SHAKE stats (type/ave/delta) on step 1655000
-  2 1.09003 2.81705e-07
-  4 0.94503 0
-  5 1.00003 3.97376e-06
-  6 109.47 0.000372311
----------------- Step  1655000 ----- CPU =   5527.3239 (sec) ----------------
-TotEng   =     -3389.5788 KinEng   =       651.5151 Temp     =       300.7841 
-PotEng   =     -4041.0939 E_bond   =         0.0512 E_angle  =         4.4774 
-E_dihed  =         1.9088 E_impro  =         0.0000 E_vdwl   =       735.8188 
-E_coul   =     14741.2035 E_long   =    -19524.5535 Press    =      -887.0044 
-Volume   =     11164.7355 
-SHAKE stats (type/ave/delta) on step 1660000
-  2 1.08999 1.89659e-06
-  4 0.944987 0
-  5 0.999987 5.04935e-06
-  6 109.47 0.000502659
----------------- Step  1660000 ----- CPU =   5544.0032 (sec) ----------------
-TotEng   =     -3351.3195 KinEng   =       647.5234 Temp     =       298.9413 
-PotEng   =     -3998.8429 E_bond   =         0.6466 E_angle  =         3.1254 
-E_dihed  =         0.3944 E_impro  =         0.0000 E_vdwl   =       771.0963 
-E_coul   =     14753.1961 E_long   =    -19527.3015 Press    =       108.0568 
-Volume   =     11175.5936 
-SHAKE stats (type/ave/delta) on step 1665000
-  2 1.09004 6.92594e-07
-  4 0.945032 0
-  5 1.00003 4.61998e-06
-  6 109.47 0.000430491
----------------- Step  1665000 ----- CPU =   5560.8003 (sec) ----------------
-TotEng   =     -3391.0318 KinEng   =       670.3714 Temp     =       309.4895 
-PotEng   =     -4061.4032 E_bond   =         0.1540 E_angle  =         4.0766 
-E_dihed  =         2.1187 E_impro  =         0.0000 E_vdwl   =       786.2917 
-E_coul   =     14671.2437 E_long   =    -19525.2879 Press    =       282.1795 
-Volume   =     10853.4253 
-SHAKE stats (type/ave/delta) on step 1670000
-  2 1.08994 2.264e-06
-  4 0.944948 0
-  5 0.999945 7.9858e-06
-  6 109.47 0.000803941
----------------- Step  1670000 ----- CPU =   5578.0717 (sec) ----------------
-TotEng   =     -3373.4750 KinEng   =       643.8760 Temp     =       297.2574 
-PotEng   =     -4017.3511 E_bond   =         1.6373 E_angle  =         3.6387 
-E_dihed  =         1.5747 E_impro  =         0.0000 E_vdwl   =       718.7472 
-E_coul   =     14779.1276 E_long   =    -19522.0766 Press    =      -760.7455 
-Volume   =     11040.5400 
-SHAKE stats (type/ave/delta) on step 1675000
-  2 1.08992 3.14603e-06
-  4 0.944935 0
-  5 0.999931 7.92925e-06
-  6 109.47 0.000980641
----------------- Step  1675000 ----- CPU =   5595.2769 (sec) ----------------
-TotEng   =     -3351.7084 KinEng   =       662.9804 Temp     =       306.0773 
-PotEng   =     -4014.6887 E_bond   =         0.3881 E_angle  =         6.1973 
-E_dihed  =         0.1200 E_impro  =         0.0000 E_vdwl   =       740.9644 
-E_coul   =     14764.5034 E_long   =    -19526.8620 Press    =      -927.9136 
-Volume   =     11360.0837 
-SHAKE stats (type/ave/delta) on step 1680000
-  2 1.0899 8.03754e-06
-  4 0.944921 0
-  5 0.999909 1.49938e-05
-  6 109.47 0.00150115
----------------- Step  1680000 ----- CPU =   5612.5109 (sec) ----------------
-TotEng   =     -3364.9295 KinEng   =       673.3305 Temp     =       310.8556 
-PotEng   =     -4038.2599 E_bond   =         0.4440 E_angle  =         4.7299 
-E_dihed  =         0.4461 E_impro  =         0.0000 E_vdwl   =       776.9534 
-E_coul   =     14706.5830 E_long   =    -19527.4162 Press    =       494.1517 
-Volume   =     10761.4015 
-SHAKE stats (type/ave/delta) on step 1685000
-  2 1.08996 6.92927e-07
-  4 0.944968 0
-  5 0.999967 5.05891e-06
-  6 109.47 0.000604083
----------------- Step  1685000 ----- CPU =   5629.8371 (sec) ----------------
-TotEng   =     -3370.5690 KinEng   =       640.1148 Temp     =       295.5210 
-PotEng   =     -4010.6838 E_bond   =         0.6224 E_angle  =         3.8300 
-E_dihed  =         1.3953 E_impro  =         0.0000 E_vdwl   =       775.5318 
-E_coul   =     14734.0906 E_long   =    -19526.1540 Press    =       266.0336 
-Volume   =     10970.2124 
-SHAKE stats (type/ave/delta) on step 1690000
-  2 1.08988 9.79175e-08
-  4 0.944898 0
-  5 0.999893 3.8306e-06
-  6 109.47 0.000342142
----------------- Step  1690000 ----- CPU =   5647.1549 (sec) ----------------
-TotEng   =     -3363.0318 KinEng   =       664.5689 Temp     =       306.8107 
-PotEng   =     -4027.6007 E_bond   =         0.0293 E_angle  =         3.5506 
-E_dihed  =         1.4166 E_impro  =         0.0000 E_vdwl   =       746.4471 
-E_coul   =     14745.1332 E_long   =    -19524.1776 Press    =      -324.4214 
-Volume   =     11006.1469 
-SHAKE stats (type/ave/delta) on step 1695000
-  2 1.09005 7.50785e-08
-  4 0.945041 0
-  5 1.00004 3.99856e-06
-  6 109.47 0.000382041
----------------- Step  1695000 ----- CPU =   5664.6965 (sec) ----------------
-TotEng   =     -3429.2771 KinEng   =       622.1167 Temp     =       287.2118 
-PotEng   =     -4051.3938 E_bond   =         0.7280 E_angle  =         4.4142 
-E_dihed  =         1.2654 E_impro  =         0.0000 E_vdwl   =       761.1489 
-E_coul   =     14705.0403 E_long   =    -19523.9906 Press    =      -411.5959 
-Volume   =     10977.5415 
-SHAKE stats (type/ave/delta) on step 1700000
-  2 1.08997 2.49369e-07
-  4 0.944977 0
-  5 0.999977 3.79408e-06
-  6 109.47 0.000383079
----------------- Step  1700000 ----- CPU =   5682.0685 (sec) ----------------
-TotEng   =     -3371.5811 KinEng   =       662.3547 Temp     =       305.7885 
-PotEng   =     -4033.9359 E_bond   =         0.1986 E_angle  =         1.7052 
-E_dihed  =         0.2428 E_impro  =         0.0000 E_vdwl   =       745.5082 
-E_coul   =     14740.9107 E_long   =    -19522.5013 Press    =      -695.1474 
-Volume   =     11084.0472 
-SHAKE stats (type/ave/delta) on step 1705000
-  2 1.09005 4.38484e-06
-  4 0.945046 1.55431e-15
-  5 1.00005 1.06519e-05
-  6 109.47 0.00133653
----------------- Step  1705000 ----- CPU =   5699.3442 (sec) ----------------
-TotEng   =     -3370.3928 KinEng   =       652.8011 Temp     =       301.3778 
-PotEng   =     -4023.1939 E_bond   =         0.3503 E_angle  =         4.3077 
-E_dihed  =         0.7267 E_impro  =         0.0000 E_vdwl   =       788.9702 
-E_coul   =     14705.8491 E_long   =    -19523.3979 Press    =       392.9253 
-Volume   =     10966.9251 
-SHAKE stats (type/ave/delta) on step 1710000
-  2 1.09006 5.85836e-07
-  4 0.945051 0
-  5 1.00005 4.44423e-06
-  6 109.47 0.000396605
----------------- Step  1710000 ----- CPU =   5716.8868 (sec) ----------------
-TotEng   =     -3375.8215 KinEng   =       647.7355 Temp     =       299.0392 
-PotEng   =     -4023.5570 E_bond   =         0.3196 E_angle  =         3.3112 
-E_dihed  =         0.3556 E_impro  =         0.0000 E_vdwl   =       780.5184 
-E_coul   =     14715.8097 E_long   =    -19523.8714 Press    =       126.8364 
-Volume   =     11174.8968 
-SHAKE stats (type/ave/delta) on step 1715000
-  2 1.08994 1.52153e-06
-  4 0.944947 0
-  5 0.999945 7.4658e-06
-  6 109.47 0.000614895
----------------- Step  1715000 ----- CPU =   5734.7024 (sec) ----------------
-TotEng   =     -3372.8558 KinEng   =       627.3177 Temp     =       289.6130 
-PotEng   =     -4000.1736 E_bond   =         0.3705 E_angle  =         3.2543 
-E_dihed  =         1.1962 E_impro  =         0.0000 E_vdwl   =       759.1016 
-E_coul   =     14761.4436 E_long   =    -19525.5397 Press    =      -153.3399 
-Volume   =     11052.4014 
-SHAKE stats (type/ave/delta) on step 1720000
-  2 1.08999 2.08567e-08
-  4 0.944987 0
-  5 0.999987 3.4224e-06
-  6 109.47 0.000362509
----------------- Step  1720000 ----- CPU =   5751.9258 (sec) ----------------
-TotEng   =     -3405.0158 KinEng   =       647.4954 Temp     =       298.9284 
-PotEng   =     -4052.5112 E_bond   =         1.2228 E_angle  =         1.8037 
-E_dihed  =         0.4723 E_impro  =         0.0000 E_vdwl   =       797.5006 
-E_coul   =     14670.7517 E_long   =    -19524.2624 Press    =       380.4806 
-Volume   =     11090.8893 
-SHAKE stats (type/ave/delta) on step 1725000
-  2 1.09007 1.1969e-06
-  4 0.94506 0
-  5 1.00006 5.39593e-06
-  6 109.47 0.000429917
----------------- Step  1725000 ----- CPU =   5769.0958 (sec) ----------------
-TotEng   =     -3394.8166 KinEng   =       608.3815 Temp     =       280.8707 
-PotEng   =     -4003.1981 E_bond   =         0.4693 E_angle  =         3.6172 
-E_dihed  =         2.2945 E_impro  =         0.0000 E_vdwl   =       729.6664 
-E_coul   =     14787.6302 E_long   =    -19526.8757 Press    =      -826.7450 
-Volume   =     11082.2776 
-SHAKE stats (type/ave/delta) on step 1730000
-  2 1.09007 5.55337e-07
-  4 0.945057 0
-  5 1.00006 5.18106e-06
-  6 109.47 0.000438413
----------------- Step  1730000 ----- CPU =   5786.7434 (sec) ----------------
-TotEng   =     -3345.6922 KinEng   =       673.0779 Temp     =       310.7390 
-PotEng   =     -4018.7701 E_bond   =         0.0170 E_angle  =         2.9496 
-E_dihed  =         1.8820 E_impro  =         0.0000 E_vdwl   =       779.9095 
-E_coul   =     14719.4188 E_long   =    -19522.9471 Press    =       265.7635 
-Volume   =     11095.0362 
-SHAKE stats (type/ave/delta) on step 1735000
-  2 1.09002 7.13017e-07
-  4 0.945017 0
-  5 1.00002 4.89565e-06
-  6 109.47 0.000427731
----------------- Step  1735000 ----- CPU =   5803.8960 (sec) ----------------
-TotEng   =     -3412.6192 KinEng   =       642.8459 Temp     =       296.7818 
-PotEng   =     -4055.4651 E_bond   =         0.2898 E_angle  =         1.2609 
-E_dihed  =         0.2632 E_impro  =         0.0000 E_vdwl   =       744.7620 
-E_coul   =     14723.5169 E_long   =    -19525.5579 Press    =      -515.5188 
-Volume   =     10850.0710 
-SHAKE stats (type/ave/delta) on step 1740000
-  2 1.08998 6.74883e-07
-  4 0.944981 0
-  5 0.999981 4.97946e-06
-  6 109.47 0.000417789
----------------- Step  1740000 ----- CPU =   5820.8621 (sec) ----------------
-TotEng   =     -3337.6825 KinEng   =       666.8258 Temp     =       307.8526 
-PotEng   =     -4004.5083 E_bond   =         0.0918 E_angle  =         6.5500 
-E_dihed  =         0.2300 E_impro  =         0.0000 E_vdwl   =       751.2758 
-E_coul   =     14760.8731 E_long   =    -19523.5290 Press    =      -403.4663 
-Volume   =     11129.0868 
-SHAKE stats (type/ave/delta) on step 1745000
-  2 1.08996 2.18468e-06
-  4 0.944962 0
-  5 0.99996 1.08054e-05
-  6 109.47 0.000862749
----------------- Step  1745000 ----- CPU =   5838.0489 (sec) ----------------
-TotEng   =     -3350.5869 KinEng   =       662.1251 Temp     =       305.6825 
-PotEng   =     -4012.7120 E_bond   =         1.4110 E_angle  =         3.3422 
-E_dihed  =         0.3032 E_impro  =         0.0000 E_vdwl   =       738.7426 
-E_coul   =     14768.4610 E_long   =    -19524.9720 Press    =      -342.8109 
-Volume   =     11010.4970 
-SHAKE stats (type/ave/delta) on step 1750000
-  2 1.08998 1.07232e-06
-  4 0.94498 0
-  5 0.99998 5.36437e-06
-  6 109.47 0.000398183
----------------- Step  1750000 ----- CPU =   5855.0443 (sec) ----------------
-TotEng   =     -3390.3861 KinEng   =       636.3913 Temp     =       293.8020 
-PotEng   =     -4026.7775 E_bond   =         0.2764 E_angle  =         6.5601 
-E_dihed  =         1.0847 E_impro  =         0.0000 E_vdwl   =       797.2547 
-E_coul   =     14690.7782 E_long   =    -19522.7315 Press    =        25.7329 
-Volume   =     11221.9288 
-SHAKE stats (type/ave/delta) on step 1755000
-  2 1.08998 3.27564e-06
-  4 0.944985 0
-  5 0.999986 9.89407e-06
-  6 109.47 0.00101617
----------------- Step  1755000 ----- CPU =   5870.7200 (sec) ----------------
-TotEng   =     -3350.7354 KinEng   =       644.7670 Temp     =       297.6688 
-PotEng   =     -3995.5024 E_bond   =         1.3403 E_angle  =         2.9561 
-E_dihed  =         1.1423 E_impro  =         0.0000 E_vdwl   =       737.6364 
-E_coul   =     14785.1052 E_long   =    -19523.6828 Press    =      -530.7997 
-Volume   =     11044.7354 
-SHAKE stats (type/ave/delta) on step 1760000
-  2 1.09 1.03363e-06
-  4 0.945 0
-  5 1 7.95514e-06
-  6 109.47 0.000463175
----------------- Step  1760000 ----- CPU =   5887.4821 (sec) ----------------
-TotEng   =     -3361.1708 KinEng   =       652.3119 Temp     =       301.1520 
-PotEng   =     -4013.4826 E_bond   =         0.0936 E_angle  =         3.2126 
-E_dihed  =         0.2051 E_impro  =         0.0000 E_vdwl   =       761.9970 
-E_coul   =     14743.4253 E_long   =    -19522.4163 Press    =       -67.9460 
-Volume   =     11099.2328 
-SHAKE stats (type/ave/delta) on step 1765000
-  2 1.08986 1.47907e-06
-  4 0.944874 0
-  5 0.999869 8.19804e-06
-  6 109.47 0.000679884
----------------- Step  1765000 ----- CPU =   5902.9559 (sec) ----------------
-TotEng   =     -3322.2848 KinEng   =       646.8125 Temp     =       298.6131 
-PotEng   =     -3969.0972 E_bond   =         2.0168 E_angle  =         2.3042 
-E_dihed  =         1.2619 E_impro  =         0.0000 E_vdwl   =       734.7845 
-E_coul   =     14816.3058 E_long   =    -19525.7704 Press    =      -533.6088 
-Volume   =     11140.1593 
-SHAKE stats (type/ave/delta) on step 1770000
-  2 1.08987 9.44985e-08
-  4 0.944888 0
-  5 0.999883 4.22915e-06
-  6 109.47 0.000357353
----------------- Step  1770000 ----- CPU =   5918.4550 (sec) ----------------
-TotEng   =     -3391.9206 KinEng   =       650.7205 Temp     =       300.4173 
-PotEng   =     -4042.6410 E_bond   =         0.0640 E_angle  =         6.7248 
-E_dihed  =         0.6207 E_impro  =         0.0000 E_vdwl   =       848.2435 
-E_coul   =     14626.9865 E_long   =    -19525.2805 Press    =      1391.1765 
-Volume   =     11022.2376 
-SHAKE stats (type/ave/delta) on step 1775000
-  2 1.09004 1.11338e-06
-  4 0.945037 0
-  5 1.00004 8.09155e-06
-  6 109.47 0.00057272
----------------- Step  1775000 ----- CPU =   5934.5252 (sec) ----------------
-TotEng   =     -3391.9481 KinEng   =       662.7211 Temp     =       305.9576 
-PotEng   =     -4054.6693 E_bond   =         0.0517 E_angle  =         2.0098 
-E_dihed  =         0.1310 E_impro  =         0.0000 E_vdwl   =       767.7612 
-E_coul   =     14699.2673 E_long   =    -19523.8902 Press    =      -286.1033 
-Volume   =     10932.3064 
-SHAKE stats (type/ave/delta) on step 1780000
-  2 1.08996 1.76404e-06
-  4 0.944969 0
-  5 0.999967 8.86661e-06
-  6 109.47 0.000813069
----------------- Step  1780000 ----- CPU =   5951.5758 (sec) ----------------
-TotEng   =     -3353.8085 KinEng   =       672.2135 Temp     =       310.3400 
-PotEng   =     -4026.0220 E_bond   =         1.7552 E_angle  =         4.0439 
-E_dihed  =         0.2888 E_impro  =         0.0000 E_vdwl   =       767.4561 
-E_coul   =     14726.6372 E_long   =    -19526.2032 Press    =       357.3123 
-Volume   =     10745.0369 
-SHAKE stats (type/ave/delta) on step 1785000
-  2 1.09 1.77955e-06
-  4 0.945001 0
-  5 1 4.03012e-06
-  6 109.47 0.000419718
----------------- Step  1785000 ----- CPU =   5968.6897 (sec) ----------------
-TotEng   =     -3427.9466 KinEng   =       634.9482 Temp     =       293.1357 
-PotEng   =     -4062.8948 E_bond   =         0.5062 E_angle  =         3.0034 
-E_dihed  =         0.3607 E_impro  =         0.0000 E_vdwl   =       749.0209 
-E_coul   =     14706.9024 E_long   =    -19522.6883 Press    =      -216.4782 
-Volume   =     10722.0020 
-SHAKE stats (type/ave/delta) on step 1790000
-  2 1.09 5.23253e-07
-  4 0.945002 0
-  5 1 6.66024e-06
-  6 109.47 0.000541931
----------------- Step  1790000 ----- CPU =   5985.5807 (sec) ----------------
-TotEng   =     -3296.9045 KinEng   =       662.5618 Temp     =       305.8841 
-PotEng   =     -3959.4664 E_bond   =         0.9028 E_angle  =         5.4997 
-E_dihed  =         0.1928 E_impro  =         0.0000 E_vdwl   =       744.4075 
-E_coul   =     14814.8934 E_long   =    -19525.3626 Press    =       206.7666 
-Volume   =     10889.9420 
-SHAKE stats (type/ave/delta) on step 1795000
-  2 1.08992 2.60726e-07
-  4 0.944928 0
-  5 0.999925 4.2492e-06
-  6 109.47 0.00042438
----------------- Step  1795000 ----- CPU =   6002.5848 (sec) ----------------
-TotEng   =     -3437.2154 KinEng   =       642.6175 Temp     =       296.6764 
-PotEng   =     -4079.8329 E_bond   =         0.5703 E_angle  =         6.1665 
-E_dihed  =         0.9434 E_impro  =         0.0000 E_vdwl   =       772.5973 
-E_coul   =     14664.8187 E_long   =    -19524.9291 Press    =      -279.1644 
-Volume   =     10988.7096 
-SHAKE stats (type/ave/delta) on step 1800000
-  2 1.08988 3.96892e-07
-  4 0.944899 0
-  5 0.999894 4.45078e-06
-  6 109.47 0.000401013
----------------- Step  1800000 ----- CPU =   6019.3694 (sec) ----------------
-TotEng   =     -3382.5221 KinEng   =       641.9538 Temp     =       296.3700 
-PotEng   =     -4024.4759 E_bond   =         0.0497 E_angle  =         3.3028 
-E_dihed  =         0.8016 E_impro  =         0.0000 E_vdwl   =       723.9051 
-E_coul   =     14773.3237 E_long   =    -19525.8588 Press    =      -804.5946 
-Volume   =     10884.8555 
-SHAKE stats (type/ave/delta) on step 1805000
-  2 1.09 1.25621e-06
-  4 0.945004 0
-  5 1 6.91303e-06
-  6 109.47 0.000634028
----------------- Step  1805000 ----- CPU =   6036.3781 (sec) ----------------
-TotEng   =     -3440.0929 KinEng   =       644.9710 Temp     =       297.7630 
-PotEng   =     -4085.0640 E_bond   =         0.4039 E_angle  =         5.6768 
-E_dihed  =         0.5237 E_impro  =         0.0000 E_vdwl   =       780.4756 
-E_coul   =     14654.1244 E_long   =    -19526.2684 Press    =        57.1757 
-Volume   =     10655.1499 
-SHAKE stats (type/ave/delta) on step 1810000
-  2 1.09006 2.62736e-07
-  4 0.945049 0
-  5 1.00005 1.00204e-05
-  6 109.47 0.000612857
----------------- Step  1810000 ----- CPU =   6053.2518 (sec) ----------------
-TotEng   =     -3357.2270 KinEng   =       666.8267 Temp     =       307.8530 
-PotEng   =     -4024.0537 E_bond   =         0.4957 E_angle  =         4.1156 
-E_dihed  =         1.5549 E_impro  =         0.0000 E_vdwl   =       809.7098 
-E_coul   =     14682.6958 E_long   =    -19522.6255 Press    =       961.1304 
-Volume   =     10976.1039 
-SHAKE stats (type/ave/delta) on step 1815000
-  2 1.08999 1.27949e-06
-  4 0.944991 0
-  5 0.999991 6.11899e-06
-  6 109.47 0.000686756
----------------- Step  1815000 ----- CPU =   6070.1023 (sec) ----------------
-TotEng   =     -3355.8299 KinEng   =       642.7231 Temp     =       296.7251 
-PotEng   =     -3998.5529 E_bond   =         0.1929 E_angle  =         1.5867 
-E_dihed  =         0.5866 E_impro  =         0.0000 E_vdwl   =       771.3191 
-E_coul   =     14753.7725 E_long   =    -19526.0108 Press    =       355.7560 
-Volume   =     10943.6381 
-SHAKE stats (type/ave/delta) on step 1820000
-  2 1.08995 3.48646e-07
-  4 0.944957 0
-  5 0.999955 3.85546e-06
-  6 109.47 0.000480553
----------------- Step  1820000 ----- CPU =   6087.0349 (sec) ----------------
-TotEng   =     -3407.2026 KinEng   =       627.8052 Temp     =       289.8380 
-PotEng   =     -4035.0079 E_bond   =         0.1826 E_angle  =         1.4234 
-E_dihed  =         0.6118 E_impro  =         0.0000 E_vdwl   =       782.7375 
-E_coul   =     14702.4277 E_long   =    -19522.3908 Press    =        93.3131 
-Volume   =     11102.7925 
-SHAKE stats (type/ave/delta) on step 1825000
-  2 1.09006 1.31446e-06
-  4 0.945055 0
-  5 1.00006 6.05804e-06
-  6 109.47 0.000682693
----------------- Step  1825000 ----- CPU =   6103.9415 (sec) ----------------
-TotEng   =     -3316.8310 KinEng   =       681.2770 Temp     =       314.5243 
-PotEng   =     -3998.1080 E_bond   =         0.0817 E_angle  =         4.4661 
-E_dihed  =         1.4199 E_impro  =         0.0000 E_vdwl   =       792.8429 
-E_coul   =     14729.4956 E_long   =    -19526.4142 Press    =       708.0156 
-Volume   =     11023.6635 
-SHAKE stats (type/ave/delta) on step 1830000
-  2 1.08983 2.21011e-07
-  4 0.944854 0
-  5 0.999847 4.77762e-06
-  6 109.47 0.000369298
----------------- Step  1830000 ----- CPU =   6120.4805 (sec) ----------------
-TotEng   =     -3387.3483 KinEng   =       671.6176 Temp     =       310.0648 
-PotEng   =     -4058.9659 E_bond   =         0.0260 E_angle  =         2.9066 
-E_dihed  =         0.3265 E_impro  =         0.0000 E_vdwl   =       772.4851 
-E_coul   =     14689.5084 E_long   =    -19524.2185 Press    =      -124.5118 
-Volume   =     11017.5185 
-SHAKE stats (type/ave/delta) on step 1835000
-  2 1.09001 2.43208e-06
-  4 0.945008 0
-  5 1.00001 1.15208e-05
-  6 109.47 0.000821637
----------------- Step  1835000 ----- CPU =   6137.1564 (sec) ----------------
-TotEng   =     -3371.1897 KinEng   =       601.2251 Temp     =       277.5668 
-PotEng   =     -3972.4148 E_bond   =         0.6886 E_angle  =         4.4146 
-E_dihed  =         0.1849 E_impro  =         0.0000 E_vdwl   =       766.6867 
-E_coul   =     14779.1092 E_long   =    -19523.4989 Press    =        60.1133 
-Volume   =     11203.8240 
-SHAKE stats (type/ave/delta) on step 1840000
-  2 1.08995 4.30937e-07
-  4 0.944953 0
-  5 0.999951 3.72893e-06
-  6 109.47 0.000406812
----------------- Step  1840000 ----- CPU =   6154.2613 (sec) ----------------
-TotEng   =     -3400.9405 KinEng   =       629.5799 Temp     =       290.6574 
-PotEng   =     -4030.5205 E_bond   =         0.5308 E_angle  =         4.9501 
-E_dihed  =         0.3342 E_impro  =         0.0000 E_vdwl   =       745.9669 
-E_coul   =     14743.5919 E_long   =    -19525.8944 Press    =      -611.6637 
-Volume   =     10905.7448 
-SHAKE stats (type/ave/delta) on step 1845000
-  2 1.09004 6.33884e-07
-  4 0.945034 0
-  5 1.00004 5.3521e-06
-  6 109.47 0.000372944
----------------- Step  1845000 ----- CPU =   6171.6195 (sec) ----------------
-TotEng   =     -3313.9627 KinEng   =       701.3792 Temp     =       323.8049 
-PotEng   =     -4015.3419 E_bond   =         0.2659 E_angle  =         3.8315 
-E_dihed  =         0.3288 E_impro  =         0.0000 E_vdwl   =       753.1843 
-E_coul   =     14751.5112 E_long   =    -19524.4637 Press    =      -280.7105 
-Volume   =     11102.0644 
-SHAKE stats (type/ave/delta) on step 1850000
-  2 1.08995 2.08639e-06
-  4 0.94496 0
-  5 0.999958 6.7634e-06
-  6 109.47 0.000584975
----------------- Step  1850000 ----- CPU =   6188.9413 (sec) ----------------
-TotEng   =     -3443.1935 KinEng   =       640.6652 Temp     =       295.7751 
-PotEng   =     -4083.8587 E_bond   =         0.1460 E_angle  =         4.9423 
-E_dihed  =         0.1252 E_impro  =         0.0000 E_vdwl   =       863.2717 
-E_coul   =     14571.4937 E_long   =    -19523.8376 Press    =      1818.1660 
-Volume   =     10664.1515 
-SHAKE stats (type/ave/delta) on step 1855000
-  2 1.08996 5.21857e-06
-  4 0.944962 0
-  5 0.999962 7.40758e-06
-  6 109.47 0.000791414
----------------- Step  1855000 ----- CPU =   6205.7250 (sec) ----------------
-TotEng   =     -3333.5594 KinEng   =       665.5820 Temp     =       307.2784 
-PotEng   =     -3999.1414 E_bond   =         0.1589 E_angle  =         5.0663 
-E_dihed  =         1.0634 E_impro  =         0.0000 E_vdwl   =       766.5488 
-E_coul   =     14751.6243 E_long   =    -19523.6032 Press    =       543.8877 
-Volume   =     10844.5210 
-SHAKE stats (type/ave/delta) on step 1860000
-  2 1.0901 2.34219e-07
-  4 0.94509 0
-  5 1.0001 3.52569e-06
-  6 109.47 0.000371641
----------------- Step  1860000 ----- CPU =   6222.6702 (sec) ----------------
-TotEng   =     -3423.7371 KinEng   =       598.5885 Temp     =       276.3496 
-PotEng   =     -4022.3256 E_bond   =         0.1256 E_angle  =         4.3360 
-E_dihed  =         2.0332 E_impro  =         0.0000 E_vdwl   =       771.4429 
-E_coul   =     14724.4755 E_long   =    -19524.7388 Press    =      -133.1484 
-Volume   =     10986.1580 
-SHAKE stats (type/ave/delta) on step 1865000
-  2 1.08999 7.17351e-07
-  4 0.944991 0
-  5 0.999992 4.01057e-06
-  6 109.47 0.000355689
----------------- Step  1865000 ----- CPU =   6239.3186 (sec) ----------------
-TotEng   =     -3409.8530 KinEng   =       633.1560 Temp     =       292.3083 
-PotEng   =     -4043.0090 E_bond   =         1.5722 E_angle  =         6.3357 
-E_dihed  =         0.3088 E_impro  =         0.0000 E_vdwl   =       766.7397 
-E_coul   =     14708.8878 E_long   =    -19526.8533 Press    =      -189.6232 
-Volume   =     10941.8669 
-SHAKE stats (type/ave/delta) on step 1870000
-  2 1.09011 2.1422e-06
-  4 0.945091 0
-  5 1.0001 1.07853e-05
-  6 109.47 0.000947323
----------------- Step  1870000 ----- CPU =   6256.3331 (sec) ----------------
-TotEng   =     -3338.8077 KinEng   =       660.1467 Temp     =       304.7691 
-PotEng   =     -3998.9544 E_bond   =         0.0101 E_angle  =         5.9682 
-E_dihed  =         0.3826 E_impro  =         0.0000 E_vdwl   =       746.0042 
-E_coul   =     14773.3715 E_long   =    -19524.6911 Press    =      -339.4029 
-Volume   =     11058.2497 
-SHAKE stats (type/ave/delta) on step 1875000
-  2 1.08991 1.73846e-06
-  4 0.944921 0
-  5 0.999917 7.25156e-06
-  6 109.47 0.000606838
----------------- Step  1875000 ----- CPU =   6273.2939 (sec) ----------------
-TotEng   =     -3363.8926 KinEng   =       627.3932 Temp     =       289.6478 
-PotEng   =     -3991.2859 E_bond   =         0.3187 E_angle  =         4.0901 
-E_dihed  =         0.8128 E_impro  =         0.0000 E_vdwl   =       712.7466 
-E_coul   =     14812.5780 E_long   =    -19521.8320 Press    =      -920.2817 
-Volume   =     10902.6465 
-SHAKE stats (type/ave/delta) on step 1880000
-  2 1.09013 8.91476e-07
-  4 0.945116 0
-  5 1.00012 6.1262e-06
-  6 109.47 0.000540984
----------------- Step  1880000 ----- CPU =   6288.8839 (sec) ----------------
-TotEng   =     -3447.1133 KinEng   =       660.8847 Temp     =       305.1098 
-PotEng   =     -4107.9979 E_bond   =         0.4920 E_angle  =         3.6380 
-E_dihed  =         0.0908 E_impro  =         0.0000 E_vdwl   =       729.9586 
-E_coul   =     14684.1683 E_long   =    -19526.3457 Press    =     -1401.4422 
-Volume   =     11050.7205 
-SHAKE stats (type/ave/delta) on step 1885000
-  2 1.08987 1.53422e-06
-  4 0.944887 0
-  5 0.999881 6.36775e-06
-  6 109.47 0.000791479
----------------- Step  1885000 ----- CPU =   6304.0927 (sec) ----------------
-TotEng   =     -3425.1034 KinEng   =       628.8119 Temp     =       290.3028 
-PotEng   =     -4053.9153 E_bond   =         0.4661 E_angle  =         5.8976 
-E_dihed  =         0.6727 E_impro  =         0.0000 E_vdwl   =       785.4246 
-E_coul   =     14678.2167 E_long   =    -19524.5930 Press    =       130.0236 
-Volume   =     11051.9448 
-SHAKE stats (type/ave/delta) on step 1890000
-  2 1.08994 4.18573e-07
-  4 0.944951 0
-  5 0.999949 3.78189e-06
-  6 109.47 0.00033696
----------------- Step  1890000 ----- CPU =   6319.4254 (sec) ----------------
-TotEng   =     -3354.8888 KinEng   =       657.8298 Temp     =       303.6994 
-PotEng   =     -4012.7186 E_bond   =         1.1869 E_angle  =         2.6639 
-E_dihed  =         2.4589 E_impro  =         0.0000 E_vdwl   =       748.3857 
-E_coul   =     14753.6588 E_long   =    -19521.0728 Press    =      -528.9380 
-Volume   =     11061.1946 
-SHAKE stats (type/ave/delta) on step 1895000
-  2 1.08987 1.4922e-06
-  4 0.944891 0
-  5 0.999882 1.28451e-05
-  6 109.47 0.00146332
----------------- Step  1895000 ----- CPU =   6334.6927 (sec) ----------------
-TotEng   =     -3359.8173 KinEng   =       652.5532 Temp     =       301.2634 
-PotEng   =     -4012.3705 E_bond   =         0.0998 E_angle  =         5.2705 
-E_dihed  =         0.8021 E_impro  =         0.0000 E_vdwl   =       769.1722 
-E_coul   =     14737.4122 E_long   =    -19525.1272 Press    =       454.5993 
-Volume   =     10806.0507 
-SHAKE stats (type/ave/delta) on step 1900000
-  2 1.09008 8.6834e-07
-  4 0.945074 0
-  5 1.00008 4.53855e-06
-  6 109.47 0.000489074
----------------- Step  1900000 ----- CPU =   6350.1446 (sec) ----------------
-TotEng   =     -3357.1116 KinEng   =       640.1726 Temp     =       295.5477 
-PotEng   =     -3997.2842 E_bond   =         0.7912 E_angle  =         5.5136 
-E_dihed  =         1.6129 E_impro  =         0.0000 E_vdwl   =       743.2091 
-E_coul   =     14774.2213 E_long   =    -19522.6323 Press    =      -332.5044 
-Volume   =     10875.7379 
-SHAKE stats (type/ave/delta) on step 1905000
-  2 1.08994 7.93389e-06
-  4 0.944947 0
-  5 0.999946 1.37639e-05
-  6 109.47 0.00166694
----------------- Step  1905000 ----- CPU =   6367.1006 (sec) ----------------
-TotEng   =     -3420.8370 KinEng   =       654.7179 Temp     =       302.2628 
-PotEng   =     -4075.5549 E_bond   =         0.3458 E_angle  =         2.5370 
-E_dihed  =         0.9840 E_impro  =         0.0000 E_vdwl   =       835.4692 
-E_coul   =     14610.1239 E_long   =    -19525.0149 Press    =       934.2921 
-Volume   =     11015.3529 
-SHAKE stats (type/ave/delta) on step 1910000
-  2 1.09007 1.43417e-06
-  4 0.945058 0
-  5 1.00006 5.81662e-06
-  6 109.47 0.000523489
----------------- Step  1910000 ----- CPU =   6384.0464 (sec) ----------------
-TotEng   =     -3303.4410 KinEng   =       688.2718 Temp     =       317.7536 
-PotEng   =     -3991.7128 E_bond   =         0.3203 E_angle  =         2.6524 
-E_dihed  =         0.2784 E_impro  =         0.0000 E_vdwl   =       747.2153 
-E_coul   =     14775.7695 E_long   =    -19517.9488 Press    =        -3.2872 
-Volume   =     11123.0896 
-SHAKE stats (type/ave/delta) on step 1915000
-  2 1.08996 5.58722e-07
-  4 0.944966 0
-  5 0.999965 5.29433e-06
-  6 109.47 0.000452085
----------------- Step  1915000 ----- CPU =   6400.9542 (sec) ----------------
-TotEng   =     -3330.1234 KinEng   =       684.0116 Temp     =       315.7868 
-PotEng   =     -4014.1351 E_bond   =         0.4409 E_angle  =         5.3956 
-E_dihed  =         1.8132 E_impro  =         0.0000 E_vdwl   =       745.3092 
-E_coul   =     14756.4542 E_long   =    -19523.5481 Press    =      -243.3715 
-Volume   =     10881.7413 
-SHAKE stats (type/ave/delta) on step 1920000
-  2 1.09005 7.57366e-07
-  4 0.945043 0
-  5 1.00005 9.5711e-06
-  6 109.47 0.000767171
----------------- Step  1920000 ----- CPU =   6417.7611 (sec) ----------------
-TotEng   =     -3360.5955 KinEng   =       662.8457 Temp     =       306.0151 
-PotEng   =     -4023.4412 E_bond   =         0.6235 E_angle  =         5.3224 
-E_dihed  =         1.6692 E_impro  =         0.0000 E_vdwl   =       737.5256 
-E_coul   =     14756.6211 E_long   =    -19525.2029 Press    =      -624.8939 
-Volume   =     10949.2929 
-SHAKE stats (type/ave/delta) on step 1925000
-  2 1.09002 1.52038e-06
-  4 0.945016 0
-  5 1.00002 9.05359e-06
-  6 109.47 0.000651483
----------------- Step  1925000 ----- CPU =   6434.6560 (sec) ----------------
-TotEng   =     -3419.0009 KinEng   =       644.3932 Temp     =       297.4962 
-PotEng   =     -4063.3941 E_bond   =         0.2406 E_angle  =         2.8999 
-E_dihed  =         0.3316 E_impro  =         0.0000 E_vdwl   =       820.3140 
-E_coul   =     14637.5009 E_long   =    -19524.6810 Press    =       930.9891 
-Volume   =     10745.6445 
-SHAKE stats (type/ave/delta) on step 1930000
-  2 1.08984 1.23337e-06
-  4 0.94486 0
-  5 0.999854 6.77562e-06
-  6 109.47 0.000814399
----------------- Step  1930000 ----- CPU =   6451.6718 (sec) ----------------
-TotEng   =     -3306.0531 KinEng   =       662.9614 Temp     =       306.0686 
-PotEng   =     -3969.0146 E_bond   =         0.0882 E_angle  =         2.6277 
-E_dihed  =         1.3968 E_impro  =         0.0000 E_vdwl   =       738.2669 
-E_coul   =     14805.6638 E_long   =    -19517.0579 Press    =      -556.2180 
-Volume   =     11168.1048 
-SHAKE stats (type/ave/delta) on step 1935000
-  2 1.08995 1.25021e-06
-  4 0.944961 0
-  5 0.999959 4.77259e-06
-  6 109.47 0.000463309
----------------- Step  1935000 ----- CPU =   6468.6850 (sec) ----------------
-TotEng   =     -3359.3333 KinEng   =       677.6577 Temp     =       312.8534 
-PotEng   =     -4036.9910 E_bond   =         0.5499 E_angle  =         3.8035 
-E_dihed  =         0.1598 E_impro  =         0.0000 E_vdwl   =       743.7638 
-E_coul   =     14739.8073 E_long   =    -19525.0753 Press    =      -526.5196 
-Volume   =     10912.9067 
-SHAKE stats (type/ave/delta) on step 1940000
-  2 1.08985 4.22351e-06
-  4 0.944872 0
-  5 0.999865 7.52015e-06
-  6 109.47 0.000945212
----------------- Step  1940000 ----- CPU =   6485.9523 (sec) ----------------
-TotEng   =     -3341.3498 KinEng   =       670.8356 Temp     =       309.7038 
-PotEng   =     -4012.1854 E_bond   =         0.8531 E_angle  =         3.3040 
-E_dihed  =         1.7317 E_impro  =         0.0000 E_vdwl   =       717.0413 
-E_coul   =     14787.9274 E_long   =    -19523.0429 Press    =      -734.5720 
-Volume   =     10912.6794 
-SHAKE stats (type/ave/delta) on step 1945000
-  2 1.0899 6.53382e-06
-  4 0.944912 0
-  5 0.999909 7.04324e-06
-  6 109.47 0.000917013
----------------- Step  1945000 ----- CPU =   6502.5225 (sec) ----------------
-TotEng   =     -3367.6221 KinEng   =       650.3142 Temp     =       300.2297 
-PotEng   =     -4017.9363 E_bond   =         0.3612 E_angle  =         3.8993 
-E_dihed  =         0.5231 E_impro  =         0.0000 E_vdwl   =       715.9598 
-E_coul   =     14785.3566 E_long   =    -19524.0363 Press    =      -937.4125 
-Volume   =     11005.3980 
-SHAKE stats (type/ave/delta) on step 1950000
-  2 1.09007 2.43421e-06
-  4 0.945061 0
-  5 1.00007 7.30946e-06
-  6 109.47 0.000511481
----------------- Step  1950000 ----- CPU =   6519.2792 (sec) ----------------
-TotEng   =     -3438.1682 KinEng   =       656.1253 Temp     =       302.9125 
-PotEng   =     -4094.2935 E_bond   =         2.0120 E_angle  =         5.2856 
-E_dihed  =         0.6657 E_impro  =         0.0000 E_vdwl   =       824.6918 
-E_coul   =     14596.6795 E_long   =    -19523.6281 Press    =       747.0662 
-Volume   =     10830.1226 
-SHAKE stats (type/ave/delta) on step 1955000
-  2 1.08993 2.49985e-06
-  4 0.94494 0
-  5 0.999937 8.1225e-06
-  6 109.47 0.000683562
----------------- Step  1955000 ----- CPU =   6536.0542 (sec) ----------------
-TotEng   =     -3384.9518 KinEng   =       644.5851 Temp     =       297.5848 
-PotEng   =     -4029.5369 E_bond   =         0.8168 E_angle  =         3.7353 
-E_dihed  =         0.3439 E_impro  =         0.0000 E_vdwl   =       782.7538 
-E_coul   =     14706.7438 E_long   =    -19523.9306 Press    =       235.5355 
-Volume   =     10883.6712 
-SHAKE stats (type/ave/delta) on step 1960000
-  2 1.08996 1.34713e-06
-  4 0.944967 0
-  5 0.999966 4.42869e-06
-  6 109.47 0.000479549
----------------- Step  1960000 ----- CPU =   6552.9321 (sec) ----------------
-TotEng   =     -3374.2374 KinEng   =       651.1400 Temp     =       300.6110 
-PotEng   =     -4025.3774 E_bond   =         0.0602 E_angle  =         5.0944 
-E_dihed  =         2.3793 E_impro  =         0.0000 E_vdwl   =       706.1593 
-E_coul   =     14785.5441 E_long   =    -19524.6147 Press    =     -1182.9346 
-Volume   =     10927.3211 
-SHAKE stats (type/ave/delta) on step 1965000
-  2 1.09009 3.25996e-06
-  4 0.945074 0
-  5 1.00008 8.41086e-06
-  6 109.47 0.000686085
----------------- Step  1965000 ----- CPU =   6569.8295 (sec) ----------------
-TotEng   =     -3301.3922 KinEng   =       676.0821 Temp     =       312.1260 
-PotEng   =     -3977.4744 E_bond   =         0.9801 E_angle  =         6.4661 
-E_dihed  =         0.1679 E_impro  =         0.0000 E_vdwl   =       730.3464 
-E_coul   =     14806.3991 E_long   =    -19521.8340 Press    =      -738.4890 
-Volume   =     11317.5022 
-SHAKE stats (type/ave/delta) on step 1970000
-  2 1.08999 3.91427e-06
-  4 0.944994 0
-  5 0.999993 6.13804e-06
-  6 109.47 0.000641018
----------------- Step  1970000 ----- CPU =   6586.5385 (sec) ----------------
-TotEng   =     -3307.7763 KinEng   =       702.4036 Temp     =       324.2778 
-PotEng   =     -4010.1799 E_bond   =         1.5646 E_angle  =         6.5732 
-E_dihed  =         1.2136 E_impro  =         0.0000 E_vdwl   =       800.1557 
-E_coul   =     14704.2663 E_long   =    -19523.9532 Press    =       591.6879 
-Volume   =     10922.9932 
-SHAKE stats (type/ave/delta) on step 1975000
-  2 1.09011 2.61579e-06
-  4 0.945093 0
-  5 1.0001 7.62852e-06
-  6 109.47 0.000492142
----------------- Step  1975000 ----- CPU =   6603.5136 (sec) ----------------
-TotEng   =     -3341.3799 KinEng   =       673.9752 Temp     =       311.1533 
-PotEng   =     -4015.3550 E_bond   =         0.6998 E_angle  =         5.6486 
-E_dihed  =         1.4543 E_impro  =         0.0000 E_vdwl   =       786.0753 
-E_coul   =     14715.0680 E_long   =    -19524.3011 Press    =       358.4717 
-Volume   =     10994.3612 
-SHAKE stats (type/ave/delta) on step 1980000
-  2 1.08996 6.03451e-06
-  4 0.94496 0
-  5 0.99996 1.18926e-05
-  6 109.47 0.00117878
----------------- Step  1980000 ----- CPU =   6619.9358 (sec) ----------------
-TotEng   =     -3304.6910 KinEng   =       685.4458 Temp     =       316.4489 
-PotEng   =     -3990.1368 E_bond   =         0.9090 E_angle  =         3.6051 
-E_dihed  =         1.2514 E_impro  =         0.0000 E_vdwl   =       722.5980 
-E_coul   =     14808.0334 E_long   =    -19526.5336 Press    =      -571.1229 
-Volume   =     10889.3233 
-SHAKE stats (type/ave/delta) on step 1985000
-  2 1.09006 1.57593e-07
-  4 0.945052 0
-  5 1.00006 3.34281e-06
-  6 109.47 0.000384297
----------------- Step  1985000 ----- CPU =   6636.7014 (sec) ----------------
-TotEng   =     -3367.0002 KinEng   =       622.0045 Temp     =       287.1600 
-PotEng   =     -3989.0046 E_bond   =         0.6067 E_angle  =         3.9976 
-E_dihed  =         1.4161 E_impro  =         0.0000 E_vdwl   =       814.2646 
-E_coul   =     14715.9879 E_long   =    -19525.2775 Press    =      1217.2759 
-Volume   =     10877.8076 
-SHAKE stats (type/ave/delta) on step 1990000
-  2 1.08998 1.35055e-06
-  4 0.944985 0
-  5 0.999985 3.87766e-06
-  6 109.47 0.000391376
----------------- Step  1990000 ----- CPU =   6653.5922 (sec) ----------------
-TotEng   =     -3422.5311 KinEng   =       653.6193 Temp     =       301.7556 
-PotEng   =     -4076.1504 E_bond   =         0.7696 E_angle  =         3.8141 
-E_dihed  =         0.1837 E_impro  =         0.0000 E_vdwl   =       723.9754 
-E_coul   =     14720.6697 E_long   =    -19525.5629 Press    =     -1272.8100 
-Volume   =     11134.3005 
-SHAKE stats (type/ave/delta) on step 1995000
-  2 1.09012 9.98063e-07
-  4 0.945107 0
-  5 1.00011 5.93786e-06
-  6 109.47 0.00059238
----------------- Step  1995000 ----- CPU =   6670.4176 (sec) ----------------
-TotEng   =     -3405.3607 KinEng   =       648.5664 Temp     =       299.4228 
-PotEng   =     -4053.9271 E_bond   =         0.7261 E_angle  =         1.9569 
-E_dihed  =         0.1006 E_impro  =         0.0000 E_vdwl   =       776.7034 
-E_coul   =     14689.2633 E_long   =    -19522.6775 Press    =       147.1069 
-Volume   =     10976.2384 
-SHAKE stats (type/ave/delta) on step 2000000
-  2 1.08997 2.18516e-06
-  4 0.944973 0
-  5 0.999972 9.12187e-06
-  6 109.47 0.000693448
----------------- Step  2000000 ----- CPU =   6686.7233 (sec) ----------------
-TotEng   =     -3442.4371 KinEng   =       643.3469 Temp     =       297.0132 
-PotEng   =     -4085.7841 E_bond   =         0.0270 E_angle  =         4.0482 
-E_dihed  =         0.9225 E_impro  =         0.0000 E_vdwl   =       855.3719 
-E_coul   =     14576.3353 E_long   =    -19522.4889 Press    =      1009.9195 
-Volume   =     10955.5923 
-SHAKE stats (type/ave/delta) on step 2005000
-  2 1.08984 5.23984e-06
-  4 0.944862 0
-  5 0.999853 1.50941e-05
-  6 109.47 0.000841076
----------------- Step  2005000 ----- CPU =   6702.1661 (sec) ----------------
-TotEng   =     -3429.6638 KinEng   =       649.2619 Temp     =       299.7439 
-PotEng   =     -4078.9257 E_bond   =         0.0248 E_angle  =         4.2657 
-E_dihed  =         0.4605 E_impro  =         0.0000 E_vdwl   =       775.7664 
-E_coul   =     14663.6923 E_long   =    -19523.1355 Press    =      -305.1246 
-Volume   =     11024.1513 
-SHAKE stats (type/ave/delta) on step 2010000
-  2 1.09008 3.08547e-06
-  4 0.945072 0
-  5 1.00008 1.68655e-05
-  6 109.47 0.00111996
----------------- Step  2010000 ----- CPU =   6717.9324 (sec) ----------------
-TotEng   =     -3339.9449 KinEng   =       691.4615 Temp     =       319.2261 
-PotEng   =     -4031.4063 E_bond   =         0.3900 E_angle  =         2.5102 
-E_dihed  =         0.9046 E_impro  =         0.0000 E_vdwl   =       774.8971 
-E_coul   =     14713.6618 E_long   =    -19523.7701 Press    =       420.2035 
-Volume   =     11013.7801 
-SHAKE stats (type/ave/delta) on step 2015000
-  2 1.08995 1.51701e-07
-  4 0.944953 0
-  5 0.999951 5.89291e-06
-  6 109.47 0.000412051
----------------- Step  2015000 ----- CPU =   6733.9483 (sec) ----------------
-TotEng   =     -3314.6716 KinEng   =       673.3123 Temp     =       310.8473 
-PotEng   =     -3987.9840 E_bond   =         0.2219 E_angle  =         3.1530 
-E_dihed  =         0.2817 E_impro  =         0.0000 E_vdwl   =       725.4612 
-E_coul   =     14805.7539 E_long   =    -19522.8557 Press    =      -727.2568 
-Volume   =     11069.6463 
-SHAKE stats (type/ave/delta) on step 2020000
-  2 1.09013 3.31036e-06
-  4 0.945115 0
-  5 1.00012 1.09696e-05
-  6 109.47 0.000822977
----------------- Step  2020000 ----- CPU =   6750.1940 (sec) ----------------
-TotEng   =     -3377.9100 KinEng   =       682.8677 Temp     =       315.2587 
-PotEng   =     -4060.7777 E_bond   =         1.1792 E_angle  =         3.7412 
-E_dihed  =         0.2260 E_impro  =         0.0000 E_vdwl   =       775.9488 
-E_coul   =     14680.9186 E_long   =    -19522.7915 Press    =        63.0014 
-Volume   =     10938.8232 
-SHAKE stats (type/ave/delta) on step 2025000
-  2 1.08998 2.57314e-06
-  4 0.944981 0
-  5 0.999981 1.17871e-05
-  6 109.47 0.000608755
----------------- Step  2025000 ----- CPU =   6765.9607 (sec) ----------------
-TotEng   =     -3343.8148 KinEng   =       635.9169 Temp     =       293.5829 
-PotEng   =     -3979.7317 E_bond   =         0.6228 E_angle  =         3.0881 
-E_dihed  =         0.1010 E_impro  =         0.0000 E_vdwl   =       766.0247 
-E_coul   =     14775.7555 E_long   =    -19525.3238 Press    =       294.9518 
-Volume   =     10954.1754 
-SHAKE stats (type/ave/delta) on step 2030000
-  2 1.09011 2.28205e-06
-  4 0.945092 0
-  5 1.0001 8.9943e-06
-  6 109.47 0.000671116
----------------- Step  2030000 ----- CPU =   6783.5862 (sec) ----------------
-TotEng   =     -3354.5469 KinEng   =       643.6639 Temp     =       297.1595 
-PotEng   =     -3998.2108 E_bond   =         0.2576 E_angle  =         6.0636 
-E_dihed  =         0.2635 E_impro  =         0.0000 E_vdwl   =       837.4302 
-E_coul   =     14682.7528 E_long   =    -19524.9784 Press    =      1425.6956 
-Volume   =     11108.2308 
-SHAKE stats (type/ave/delta) on step 2035000
-  2 1.08998 7.37336e-07
-  4 0.944982 0
-  5 0.999982 5.28276e-06
-  6 109.47 0.000452095
----------------- Step  2035000 ----- CPU =   6800.6045 (sec) ----------------
-TotEng   =     -3393.9189 KinEng   =       638.2241 Temp     =       294.6481 
-PotEng   =     -4032.1429 E_bond   =         0.3418 E_angle  =         3.2369 
-E_dihed  =         0.5525 E_impro  =         0.0000 E_vdwl   =       794.8564 
-E_coul   =     14693.7200 E_long   =    -19524.8506 Press    =       314.5638 
-Volume   =     10905.0158 
-SHAKE stats (type/ave/delta) on step 2040000
-  2 1.08985 1.34237e-06
-  4 0.944872 0
-  5 0.999865 3.95839e-06
-  6 109.47 0.000352882
----------------- Step  2040000 ----- CPU =   6818.0687 (sec) ----------------
-TotEng   =     -3357.1702 KinEng   =       679.3336 Temp     =       313.6271 
-PotEng   =     -4036.5038 E_bond   =         0.3594 E_angle  =         2.4296 
-E_dihed  =         0.6011 E_impro  =         0.0000 E_vdwl   =       784.2141 
-E_coul   =     14698.8999 E_long   =    -19523.0079 Press    =       435.5158 
-Volume   =     10769.7933 
-SHAKE stats (type/ave/delta) on step 2045000
-  2 1.09004 3.67968e-07
-  4 0.945032 0
-  5 1.00003 4.01452e-06
-  6 109.47 0.000489375
----------------- Step  2045000 ----- CPU =   6835.0918 (sec) ----------------
-TotEng   =     -3399.3062 KinEng   =       653.7592 Temp     =       301.8202 
-PotEng   =     -4053.0654 E_bond   =         0.4776 E_angle  =         4.4003 
-E_dihed  =         0.1504 E_impro  =         0.0000 E_vdwl   =       774.9312 
-E_coul   =     14687.5990 E_long   =    -19520.6239 Press    =       281.3567 
-Volume   =     10813.4602 
-SHAKE stats (type/ave/delta) on step 2050000
-  2 1.08998 2.21979e-07
-  4 0.944982 0
-  5 0.999981 4.79408e-06
-  6 109.47 0.000377194
----------------- Step  2050000 ----- CPU =   6852.0452 (sec) ----------------
-TotEng   =     -3362.2231 KinEng   =       661.1552 Temp     =       305.2347 
-PotEng   =     -4023.3783 E_bond   =         1.0194 E_angle  =         4.2569 
-E_dihed  =         0.1626 E_impro  =         0.0000 E_vdwl   =       795.3241 
-E_coul   =     14701.5382 E_long   =    -19525.6795 Press    =       223.0817 
-Volume   =     11000.1572 
-SHAKE stats (type/ave/delta) on step 2055000
-  2 1.09026 1.51043e-07
-  4 0.945224 0
-  5 1.00024 3.57077e-06
-  6 109.47 0.000413641
----------------- Step  2055000 ----- CPU =   6869.5056 (sec) ----------------
-TotEng   =     -3377.8893 KinEng   =       635.6693 Temp     =       293.4686 
-PotEng   =     -4013.5586 E_bond   =         0.3833 E_angle  =         4.4796 
-E_dihed  =         0.1768 E_impro  =         0.0000 E_vdwl   =       778.8194 
-E_coul   =     14725.2448 E_long   =    -19522.6624 Press    =       341.6530 
-Volume   =     10819.0860 
-SHAKE stats (type/ave/delta) on step 2060000
-  2 1.09004 1.31373e-06
-  4 0.945039 0
-  5 1.00004 1.14481e-05
-  6 109.47 0.000855585
----------------- Step  2060000 ----- CPU =   6886.4800 (sec) ----------------
-TotEng   =     -3393.7274 KinEng   =       663.7144 Temp     =       306.4162 
-PotEng   =     -4057.4418 E_bond   =         0.2189 E_angle  =         4.0729 
-E_dihed  =         0.2667 E_impro  =         0.0000 E_vdwl   =       780.5049 
-E_coul   =     14681.7671 E_long   =    -19524.2723 Press    =       -51.8822 
-Volume   =     11050.9571 
-SHAKE stats (type/ave/delta) on step 2065000
-  2 1.09011 2.15104e-06
-  4 0.945095 0
-  5 1.0001 6.59554e-06
-  6 109.47 0.000656423
----------------- Step  2065000 ----- CPU =   6903.7449 (sec) ----------------
-TotEng   =     -3384.4423 KinEng   =       646.3596 Temp     =       298.4040 
-PotEng   =     -4030.8019 E_bond   =         0.2318 E_angle  =         3.1208 
-E_dihed  =         0.3070 E_impro  =         0.0000 E_vdwl   =       735.2123 
-E_coul   =     14754.4236 E_long   =    -19524.0974 Press    =      -948.9927 
-Volume   =     11197.9178 
-SHAKE stats (type/ave/delta) on step 2070000
-  2 1.09004 2.3527e-07
-  4 0.945033 0
-  5 1.00004 3.7047e-06
-  6 109.47 0.000388299
----------------- Step  2070000 ----- CPU =   6921.0248 (sec) ----------------
-TotEng   =     -3401.6596 KinEng   =       646.5366 Temp     =       298.4857 
-PotEng   =     -4048.1963 E_bond   =         0.3731 E_angle  =         2.9931 
-E_dihed  =         0.6599 E_impro  =         0.0000 E_vdwl   =       757.6219 
-E_coul   =     14716.6143 E_long   =    -19526.4585 Press    =      -192.9335 
-Volume   =     10821.3744 
-SHAKE stats (type/ave/delta) on step 2075000
-  2 1.08997 6.19922e-07
-  4 0.944969 0
-  5 0.999968 8.39936e-06
-  6 109.47 0.000715159
----------------- Step  2075000 ----- CPU =   6938.2102 (sec) ----------------
-TotEng   =     -3370.3689 KinEng   =       687.7420 Temp     =       317.5090 
-PotEng   =     -4058.1110 E_bond   =         0.0137 E_angle  =         2.6219 
-E_dihed  =         0.3896 E_impro  =         0.0000 E_vdwl   =       773.2456 
-E_coul   =     14690.6026 E_long   =    -19524.9843 Press    =       309.7225 
-Volume   =     10769.8314 
-SHAKE stats (type/ave/delta) on step 2080000
-  2 1.09004 3.23146e-07
-  4 0.945038 0
-  5 1.00004 3.8075e-06
-  6 109.47 0.000485167
----------------- Step  2080000 ----- CPU =   6955.3426 (sec) ----------------
-TotEng   =     -3362.4001 KinEng   =       668.3595 Temp     =       308.5607 
-PotEng   =     -4030.7596 E_bond   =         0.1116 E_angle  =         3.0042 
-E_dihed  =         0.8102 E_impro  =         0.0000 E_vdwl   =       757.0535 
-E_coul   =     14733.7615 E_long   =    -19525.5006 Press    =       191.5044 
-Volume   =     10825.3868 
-SHAKE stats (type/ave/delta) on step 2085000
-  2 1.08992 4.24208e-07
-  4 0.944927 0
-  5 0.999924 4.71225e-06
-  6 109.47 0.000466785
----------------- Step  2085000 ----- CPU =   6972.6408 (sec) ----------------
-TotEng   =     -3409.2998 KinEng   =       636.5621 Temp     =       293.8808 
-PotEng   =     -4045.8619 E_bond   =         0.3682 E_angle  =         4.1398 
-E_dihed  =         0.2836 E_impro  =         0.0000 E_vdwl   =       735.0238 
-E_coul   =     14739.6948 E_long   =    -19525.3721 Press    =      -963.5653 
-Volume   =     11065.9994 
-SHAKE stats (type/ave/delta) on step 2090000
-  2 1.09009 7.49407e-07
-  4 0.945074 0
-  5 1.00008 1.04885e-05
-  6 109.47 0.000854025
----------------- Step  2090000 ----- CPU =   6990.1580 (sec) ----------------
-TotEng   =     -3380.8269 KinEng   =       640.3592 Temp     =       295.6338 
-PotEng   =     -4021.1861 E_bond   =         0.7480 E_angle  =         4.8274 
-E_dihed  =         1.2268 E_impro  =         0.0000 E_vdwl   =       752.4296 
-E_coul   =     14743.9350 E_long   =    -19524.3528 Press    =      -418.7420 
-Volume   =     11081.4707 
-SHAKE stats (type/ave/delta) on step 2095000
-  2 1.08994 3.80041e-07
-  4 0.944944 0
-  5 0.999942 4.62742e-06
-  6 109.47 0.000420248
----------------- Step  2095000 ----- CPU =   7007.4031 (sec) ----------------
-TotEng   =     -3360.7690 KinEng   =       641.4240 Temp     =       296.1254 
-PotEng   =     -4002.1930 E_bond   =         0.3502 E_angle  =         4.8183 
-E_dihed  =         2.6310 E_impro  =         0.0000 E_vdwl   =       775.8055 
-E_coul   =     14739.1079 E_long   =    -19524.9059 Press    =         7.2384 
-Volume   =     11133.0606 
-SHAKE stats (type/ave/delta) on step 2100000
-  2 1.09002 4.43953e-07
-  4 0.945013 0
-  5 1.00001 5.15355e-06
-  6 109.47 0.000513606
----------------- Step  2100000 ----- CPU =   7024.5299 (sec) ----------------
-TotEng   =     -3399.5967 KinEng   =       623.0464 Temp     =       287.6410 
-PotEng   =     -4022.6431 E_bond   =         0.2302 E_angle  =         6.9758 
-E_dihed  =         0.4473 E_impro  =         0.0000 E_vdwl   =       783.7352 
-E_coul   =     14711.9181 E_long   =    -19525.9496 Press    =      -238.2940 
-Volume   =     11098.8240 
-SHAKE stats (type/ave/delta) on step 2105000
-  2 1.08986 3.10118e-07
-  4 0.944879 0
-  5 0.999873 4.46806e-06
-  6 109.47 0.000378889
----------------- Step  2105000 ----- CPU =   7041.7186 (sec) ----------------
-TotEng   =     -3395.9837 KinEng   =       645.8999 Temp     =       298.1918 
-PotEng   =     -4041.8837 E_bond   =         1.0353 E_angle  =         2.0640 
-E_dihed  =         0.8545 E_impro  =         0.0000 E_vdwl   =       727.3026 
-E_coul   =     14752.1231 E_long   =    -19525.2632 Press    =     -1110.1519 
-Volume   =     10948.2781 
-SHAKE stats (type/ave/delta) on step 2110000
-  2 1.08997 7.28656e-07
-  4 0.94497 0
-  5 0.999969 3.70945e-06
-  6 109.47 0.00038149
----------------- Step  2110000 ----- CPU =   7059.2200 (sec) ----------------
-TotEng   =     -3353.9419 KinEng   =       640.0573 Temp     =       295.4944 
-PotEng   =     -3993.9992 E_bond   =         0.4019 E_angle  =         6.8726 
-E_dihed  =         0.3116 E_impro  =         0.0000 E_vdwl   =       776.0306 
-E_coul   =     14748.6092 E_long   =    -19526.2251 Press    =       344.0700 
-Volume   =     10869.8014 
-SHAKE stats (type/ave/delta) on step 2115000
-  2 1.09002 3.63994e-06
-  4 0.945019 0
-  5 1.00002 5.59969e-06
-  6 109.47 0.000540688
----------------- Step  2115000 ----- CPU =   7076.8185 (sec) ----------------
-TotEng   =     -3320.7190 KinEng   =       702.9861 Temp     =       324.5467 
-PotEng   =     -4023.7051 E_bond   =         1.0531 E_angle  =         3.8440 
-E_dihed  =         0.7679 E_impro  =         0.0000 E_vdwl   =       757.7845 
-E_coul   =     14736.4647 E_long   =    -19523.6194 Press    =      -413.7079 
-Volume   =     11151.8436 
-SHAKE stats (type/ave/delta) on step 2120000
-  2 1.09003 6.01434e-08
-  4 0.945022 0
-  5 1.00002 4.21365e-06
-  6 109.47 0.000355023
----------------- Step  2120000 ----- CPU =   7094.3836 (sec) ----------------
-TotEng   =     -3358.6939 KinEng   =       628.1869 Temp     =       290.0142 
-PotEng   =     -3986.8808 E_bond   =         0.0809 E_angle  =         3.8909 
-E_dihed  =         0.4737 E_impro  =         0.0000 E_vdwl   =       756.3214 
-E_coul   =     14776.4791 E_long   =    -19524.1267 Press    =       -77.0750 
-Volume   =     10988.4758 
-SHAKE stats (type/ave/delta) on step 2125000
-  2 1.09004 1.39688e-06
-  4 0.945033 0
-  5 1.00004 8.36892e-06
-  6 109.47 0.000637547
----------------- Step  2125000 ----- CPU =   7110.9041 (sec) ----------------
-TotEng   =     -3357.8357 KinEng   =       672.5182 Temp     =       310.4806 
-PotEng   =     -4030.3539 E_bond   =         0.3069 E_angle  =         4.3198 
-E_dihed  =         0.4194 E_impro  =         0.0000 E_vdwl   =       799.1236 
-E_coul   =     14685.4235 E_long   =    -19519.9470 Press    =       474.1666 
-Volume   =     11098.2660 
-SHAKE stats (type/ave/delta) on step 2130000
-  2 1.08989 7.50751e-07
-  4 0.944907 0
-  5 0.999902 4.48291e-06
-  6 109.47 0.00043819
----------------- Step  2130000 ----- CPU =   7126.0762 (sec) ----------------
-TotEng   =     -3451.2447 KinEng   =       621.3881 Temp     =       286.8754 
-PotEng   =     -4072.6328 E_bond   =         0.3143 E_angle  =         5.0840 
-E_dihed  =         0.1145 E_impro  =         0.0000 E_vdwl   =       752.6863 
-E_coul   =     14691.2643 E_long   =    -19522.0962 Press    =      -676.1134 
-Volume   =     10890.6550 
-SHAKE stats (type/ave/delta) on step 2135000
-  2 1.09011 2.11322e-06
-  4 0.945094 0
-  5 1.0001 7.09857e-06
-  6 109.47 0.000725092
----------------- Step  2135000 ----- CPU =   7141.1543 (sec) ----------------
-TotEng   =     -3348.0534 KinEng   =       654.3065 Temp     =       302.0728 
-PotEng   =     -4002.3599 E_bond   =         0.1847 E_angle  =         3.1717 
-E_dihed  =         0.1816 E_impro  =         0.0000 E_vdwl   =       768.4698 
-E_coul   =     14749.8712 E_long   =    -19524.2390 Press    =        -2.7210 
-Volume   =     11152.4215 
-SHAKE stats (type/ave/delta) on step 2140000
-  2 1.09005 9.04001e-07
-  4 0.945042 0
-  5 1.00005 1.01002e-05
-  6 109.47 0.000528545
----------------- Step  2140000 ----- CPU =   7156.4423 (sec) ----------------
-TotEng   =     -3379.6237 KinEng   =       615.0269 Temp     =       283.9387 
-PotEng   =     -3994.6507 E_bond   =         0.1706 E_angle  =         6.0624 
-E_dihed  =         1.6325 E_impro  =         0.0000 E_vdwl   =       790.8089 
-E_coul   =     14729.1613 E_long   =    -19522.4863 Press    =       641.2852 
-Volume   =     10966.6597 
-SHAKE stats (type/ave/delta) on step 2145000
-  2 1.09 2.7391e-06
-  4 0.945 0
-  5 1 2.09252e-05
-  6 109.47 0.00153386
----------------- Step  2145000 ----- CPU =   7172.2689 (sec) ----------------
-TotEng   =     -3331.2090 KinEng   =       676.4462 Temp     =       312.2941 
-PotEng   =     -4007.6553 E_bond   =         0.2920 E_angle  =         9.0816 
-E_dihed  =         0.9216 E_impro  =         0.0000 E_vdwl   =       694.6891 
-E_coul   =     14808.7487 E_long   =    -19521.3884 Press    =     -1302.1390 
-Volume   =     11054.6601 
-SHAKE stats (type/ave/delta) on step 2150000
-  2 1.09005 4.022e-06
-  4 0.945046 0
-  5 1.00005 1.29247e-05
-  6 109.47 0.000716936
----------------- Step  2150000 ----- CPU =   7188.5784 (sec) ----------------
-TotEng   =     -3340.9549 KinEng   =       668.3069 Temp     =       308.5364 
-PotEng   =     -4009.2619 E_bond   =         0.2767 E_angle  =         4.4910 
-E_dihed  =         0.1107 E_impro  =         0.0000 E_vdwl   =       734.4168 
-E_coul   =     14775.9905 E_long   =    -19524.5475 Press    =      -971.9506 
-Volume   =     11335.0670 
-SHAKE stats (type/ave/delta) on step 2155000
-  2 1.08996 1.0202e-06
-  4 0.944965 0
-  5 0.999963 5.72661e-06
-  6 109.47 0.000677354
----------------- Step  2155000 ----- CPU =   7204.9535 (sec) ----------------
-TotEng   =     -3324.2290 KinEng   =       666.6399 Temp     =       307.7668 
-PotEng   =     -3990.8689 E_bond   =         0.1825 E_angle  =         5.1502 
-E_dihed  =         1.8244 E_impro  =         0.0000 E_vdwl   =       766.3945 
-E_coul   =     14760.0167 E_long   =    -19524.4372 Press    =       115.9336 
-Volume   =     11113.4450 
-SHAKE stats (type/ave/delta) on step 2160000
-  2 1.09001 1.08481e-06
-  4 0.945007 0
-  5 1.00001 7.71542e-06
-  6 109.47 0.000775882
----------------- Step  2160000 ----- CPU =   7221.4762 (sec) ----------------
-TotEng   =     -3332.6393 KinEng   =       698.9042 Temp     =       322.6622 
-PotEng   =     -4031.5436 E_bond   =         0.8156 E_angle  =         3.9574 
-E_dihed  =         0.3880 E_impro  =         0.0000 E_vdwl   =       813.4880 
-E_coul   =     14675.6290 E_long   =    -19525.8216 Press    =      1563.3165 
-Volume   =     10799.4450 
-SHAKE stats (type/ave/delta) on step 2165000
-  2 1.08994 1.75257e-06
-  4 0.944945 0
-  5 0.999942 6.71263e-06
-  6 109.47 0.000806961
----------------- Step  2165000 ----- CPU =   7238.0475 (sec) ----------------
-TotEng   =     -3367.0269 KinEng   =       630.2441 Temp     =       290.9640 
-PotEng   =     -3997.2710 E_bond   =         1.4872 E_angle  =         3.3062 
-E_dihed  =         0.5196 E_impro  =         0.0000 E_vdwl   =       774.9145 
-E_coul   =     14745.3559 E_long   =    -19522.8545 Press    =       751.6042 
-Volume   =     10730.7561 
-SHAKE stats (type/ave/delta) on step 2170000
-  2 1.08993 1.38216e-06
-  4 0.944943 0
-  5 0.999941 6.91707e-06
-  6 109.47 0.00060104
----------------- Step  2170000 ----- CPU =   7254.6939 (sec) ----------------
-TotEng   =     -3440.3684 KinEng   =       629.5128 Temp     =       290.6264 
-PotEng   =     -4069.8811 E_bond   =         0.3147 E_angle  =         3.6641 
-E_dihed  =         0.5149 E_impro  =         0.0000 E_vdwl   =       746.8500 
-E_coul   =     14705.3203 E_long   =    -19526.5451 Press    =      -811.2938 
-Volume   =     10976.9491 
-SHAKE stats (type/ave/delta) on step 2175000
-  2 1.09 6.67501e-07
-  4 0.945004 0
-  5 1 4.29501e-06
-  6 109.47 0.000409526
----------------- Step  2175000 ----- CPU =   7271.1764 (sec) ----------------
-TotEng   =     -3469.8236 KinEng   =       630.1748 Temp     =       290.9320 
-PotEng   =     -4099.9985 E_bond   =         0.1305 E_angle  =         6.4855 
-E_dihed  =         0.9457 E_impro  =         0.0000 E_vdwl   =       787.1722 
-E_coul   =     14630.7723 E_long   =    -19525.5046 Press    =      -188.9743 
-Volume   =     11061.0218 
-SHAKE stats (type/ave/delta) on step 2180000
-  2 1.09005 8.62991e-07
-  4 0.945044 1.66533e-15
-  5 1.00005 9.05559e-06
-  6 109.47 0.000756522
----------------- Step  2180000 ----- CPU =   7287.1434 (sec) ----------------
-TotEng   =     -3398.8676 KinEng   =       634.3167 Temp     =       292.8442 
-PotEng   =     -4033.1843 E_bond   =         1.2974 E_angle  =         3.9600 
-E_dihed  =         1.1222 E_impro  =         0.0000 E_vdwl   =       765.7818 
-E_coul   =     14719.2805 E_long   =    -19524.6262 Press    =       281.9714 
-Volume   =     10697.7050 
-SHAKE stats (type/ave/delta) on step 2185000
-  2 1.08995 2.52484e-06
-  4 0.944958 0
-  5 0.999956 7.60722e-06
-  6 109.47 0.00100897
----------------- Step  2185000 ----- CPU =   7303.0680 (sec) ----------------
-TotEng   =     -3399.5591 KinEng   =       646.5028 Temp     =       298.4701 
-PotEng   =     -4046.0619 E_bond   =         1.0313 E_angle  =         2.9524 
-E_dihed  =         1.1550 E_impro  =         0.0000 E_vdwl   =       793.5096 
-E_coul   =     14680.4549 E_long   =    -19525.1651 Press    =       465.2516 
-Volume   =     10894.3215 
-SHAKE stats (type/ave/delta) on step 2190000
-  2 1.09004 2.50931e-06
-  4 0.945038 0
-  5 1.00004 1.17136e-05
-  6 109.47 0.00113562
----------------- Step  2190000 ----- CPU =   7319.4564 (sec) ----------------
-TotEng   =     -3362.1308 KinEng   =       654.0801 Temp     =       301.9683 
-PotEng   =     -4016.2109 E_bond   =         0.0471 E_angle  =         3.6751 
-E_dihed  =         0.2707 E_impro  =         0.0000 E_vdwl   =       738.6552 
-E_coul   =     14765.5484 E_long   =    -19524.4074 Press    =      -448.7547 
-Volume   =     11001.4083 
-SHAKE stats (type/ave/delta) on step 2195000
-  2 1.08991 3.33523e-07
-  4 0.944923 0
-  5 0.99992 5.25494e-06
-  6 109.47 0.000356608
----------------- Step  2195000 ----- CPU =   7336.7628 (sec) ----------------
-TotEng   =     -3365.7916 KinEng   =       647.7705 Temp     =       299.0554 
-PotEng   =     -4013.5620 E_bond   =         1.4676 E_angle  =         4.8451 
-E_dihed  =         0.5588 E_impro  =         0.0000 E_vdwl   =       754.2631 
-E_coul   =     14750.8128 E_long   =    -19525.5095 Press    =      -271.6425 
-Volume   =     11009.0411 
-SHAKE stats (type/ave/delta) on step 2200000
-  2 1.09008 1.63836e-07
-  4 0.945069 0
-  5 1.00007 4.47489e-06
-  6 109.47 0.000447775
----------------- Step  2200000 ----- CPU =   7353.6484 (sec) ----------------
-TotEng   =     -3369.9160 KinEng   =       640.1175 Temp     =       295.5222 
-PotEng   =     -4010.0335 E_bond   =         0.0814 E_angle  =         2.2880 
-E_dihed  =         0.4768 E_impro  =         0.0000 E_vdwl   =       701.5683 
-E_coul   =     14808.9002 E_long   =    -19523.3482 Press    =     -1385.0053 
-Volume   =     11071.9891 
-SHAKE stats (type/ave/delta) on step 2205000
-  2 1.08986 1.40417e-06
-  4 0.944883 0
-  5 0.999876 6.48709e-06
-  6 109.47 0.000537868
----------------- Step  2205000 ----- CPU =   7370.4115 (sec) ----------------
-TotEng   =     -3382.8664 KinEng   =       634.0431 Temp     =       292.7179 
-PotEng   =     -4016.9095 E_bond   =         1.3530 E_angle  =         3.5088 
-E_dihed  =         0.3763 E_impro  =         0.0000 E_vdwl   =       774.2741 
-E_coul   =     14728.6022 E_long   =    -19525.0239 Press    =       239.3187 
-Volume   =     10983.1890 
-SHAKE stats (type/ave/delta) on step 2210000
-  2 1.09002 1.20484e-06
-  4 0.945018 0
-  5 1.00002 6.56433e-06
-  6 109.47 0.000534088
----------------- Step  2210000 ----- CPU =   7387.6549 (sec) ----------------
-TotEng   =     -3456.9988 KinEng   =       617.9761 Temp     =       285.3002 
-PotEng   =     -4074.9749 E_bond   =         0.3347 E_angle  =         2.2581 
-E_dihed  =         0.3391 E_impro  =         0.0000 E_vdwl   =       784.8147 
-E_coul   =     14661.4542 E_long   =    -19524.1757 Press    =      -118.3040 
-Volume   =     10952.6610 
-SHAKE stats (type/ave/delta) on step 2215000
-  2 1.08998 5.29171e-06
-  4 0.944986 0
-  5 0.999985 1.7662e-05
-  6 109.47 0.00114476
----------------- Step  2215000 ----- CPU =   7405.0266 (sec) ----------------
-TotEng   =     -3329.0436 KinEng   =       667.7175 Temp     =       308.2643 
-PotEng   =     -3996.7611 E_bond   =         0.8195 E_angle  =         3.2551 
-E_dihed  =         0.1884 E_impro  =         0.0000 E_vdwl   =       744.5245 
-E_coul   =     14780.8211 E_long   =    -19526.3698 Press    =      -413.5902 
-Volume   =     11273.5372 
-SHAKE stats (type/ave/delta) on step 2220000
-  2 1.09003 2.78121e-06
-  4 0.945026 0
-  5 1.00003 7.07922e-06
-  6 109.47 0.00058961
----------------- Step  2220000 ----- CPU =   7422.5030 (sec) ----------------
-TotEng   =     -3417.5170 KinEng   =       643.4033 Temp     =       297.0392 
-PotEng   =     -4060.9203 E_bond   =         0.6463 E_angle  =         3.0264 
-E_dihed  =         1.1957 E_impro  =         0.0000 E_vdwl   =       795.4078 
-E_coul   =     14664.3846 E_long   =    -19525.5811 Press    =       351.0519 
-Volume   =     10964.0263 
-SHAKE stats (type/ave/delta) on step 2225000
-  2 1.08991 6.8462e-07
-  4 0.944923 0
-  5 0.99992 4.46818e-06
-  6 109.47 0.000392355
----------------- Step  2225000 ----- CPU =   7440.6553 (sec) ----------------
-TotEng   =     -3411.7842 KinEng   =       649.5257 Temp     =       299.8657 
-PotEng   =     -4061.3100 E_bond   =         1.1757 E_angle  =         1.6490 
-E_dihed  =         0.4729 E_impro  =         0.0000 E_vdwl   =       750.7067 
-E_coul   =     14708.7218 E_long   =    -19524.0361 Press    =      -937.6702 
-Volume   =     11049.5744 
-SHAKE stats (type/ave/delta) on step 2230000
-  2 1.09001 1.25565e-06
-  4 0.945012 1.66533e-15
-  5 1.00001 6.00831e-06
-  6 109.47 0.000613512
----------------- Step  2230000 ----- CPU =   7457.8768 (sec) ----------------
-TotEng   =     -3342.8238 KinEng   =       691.7660 Temp     =       319.3667 
-PotEng   =     -4034.5898 E_bond   =         2.8983 E_angle  =         4.2297 
-E_dihed  =         0.1657 E_impro  =         0.0000 E_vdwl   =       744.4355 
-E_coul   =     14737.0888 E_long   =    -19523.4077 Press    =      -918.0102 
-Volume   =     11175.0908 
-SHAKE stats (type/ave/delta) on step 2235000
-  2 1.09005 2.09696e-07
-  4 0.945046 1.22125e-15
-  5 1.00005 4.89321e-06
-  6 109.47 0.000432911
----------------- Step  2235000 ----- CPU =   7475.7196 (sec) ----------------
-TotEng   =     -3419.2777 KinEng   =       635.6317 Temp     =       293.4513 
-PotEng   =     -4054.9094 E_bond   =         1.5120 E_angle  =         5.3933 
-E_dihed  =         0.4271 E_impro  =         0.0000 E_vdwl   =       761.9466 
-E_coul   =     14700.9921 E_long   =    -19525.1804 Press    =      -223.8503 
-Volume   =     10771.7565 
-SHAKE stats (type/ave/delta) on step 2240000
-  2 1.08991 2.39835e-06
-  4 0.944922 0
-  5 0.999919 6.51317e-06
-  6 109.47 0.000553718
----------------- Step  2240000 ----- CPU =   7492.8545 (sec) ----------------
-TotEng   =     -3316.8877 KinEng   =       657.5131 Temp     =       303.5532 
-PotEng   =     -3974.4009 E_bond   =         0.2509 E_angle  =         5.7872 
-E_dihed  =         0.6543 E_impro  =         0.0000 E_vdwl   =       757.4825 
-E_coul   =     14785.3174 E_long   =    -19523.8931 Press    =       213.4120 
-Volume   =     11010.6301 
-SHAKE stats (type/ave/delta) on step 2245000
-  2 1.0899 7.95115e-07
-  4 0.944909 0
-  5 0.999904 4.85049e-06
-  6 109.47 0.000477436
----------------- Step  2245000 ----- CPU =   7510.0344 (sec) ----------------
-TotEng   =     -3377.0762 KinEng   =       671.6469 Temp     =       310.0784 
-PotEng   =     -4048.7231 E_bond   =         0.4786 E_angle  =         5.2104 
-E_dihed  =         1.2317 E_impro  =         0.0000 E_vdwl   =       811.0081 
-E_coul   =     14660.2509 E_long   =    -19526.9028 Press    =       634.6452 
-Volume   =     11058.1359 
-SHAKE stats (type/ave/delta) on step 2250000
-  2 1.09008 2.37584e-06
-  4 0.945067 0
-  5 1.00007 1.24831e-05
-  6 109.47 0.000688337
----------------- Step  2250000 ----- CPU =   7527.4255 (sec) ----------------
-TotEng   =     -3415.6311 KinEng   =       620.1605 Temp     =       286.3087 
-PotEng   =     -4035.7916 E_bond   =         0.0073 E_angle  =         3.4544 
-E_dihed  =         2.0128 E_impro  =         0.0000 E_vdwl   =       765.8996 
-E_coul   =     14717.8608 E_long   =    -19525.0264 Press    =      -196.7652 
-Volume   =     10962.1762 
-SHAKE stats (type/ave/delta) on step 2255000
-  2 1.08996 5.43887e-07
-  4 0.944967 0
-  5 0.999966 4.99675e-06
-  6 109.47 0.000483831
----------------- Step  2255000 ----- CPU =   7543.6818 (sec) ----------------
-TotEng   =     -3372.1546 KinEng   =       661.6780 Temp     =       305.4760 
-PotEng   =     -4033.8326 E_bond   =         0.4658 E_angle  =         3.6639 
-E_dihed  =         0.0728 E_impro  =         0.0000 E_vdwl   =       773.0667 
-E_coul   =     14712.1688 E_long   =    -19523.2705 Press    =       108.5527 
-Volume   =     10940.8818 
-SHAKE stats (type/ave/delta) on step 2260000
-  2 1.08998 2.05938e-06
-  4 0.944985 0
-  5 0.999985 5.92273e-06
-  6 109.47 0.000753611
----------------- Step  2260000 ----- CPU =   7559.5370 (sec) ----------------
-TotEng   =     -3342.3663 KinEng   =       653.0789 Temp     =       301.5061 
-PotEng   =     -3995.4453 E_bond   =         0.0171 E_angle  =         4.0003 
-E_dihed  =         0.5917 E_impro  =         0.0000 E_vdwl   =       776.4476 
-E_coul   =     14746.7028 E_long   =    -19523.2048 Press    =       231.7422 
-Volume   =     11079.2112 
-SHAKE stats (type/ave/delta) on step 2265000
-  2 1.08998 1.50027e-06
-  4 0.944987 0
-  5 0.999987 4.31318e-06
-  6 109.47 0.00036787
----------------- Step  2265000 ----- CPU =   7575.4233 (sec) ----------------
-TotEng   =     -3327.4005 KinEng   =       681.4681 Temp     =       314.6125 
-PotEng   =     -4008.8686 E_bond   =         0.3567 E_angle  =         4.9960 
-E_dihed  =         2.3923 E_impro  =         0.0000 E_vdwl   =       746.4300 
-E_coul   =     14758.8299 E_long   =    -19521.8735 Press    =        54.7403 
-Volume   =     10808.9322 
-SHAKE stats (type/ave/delta) on step 2270000
-  2 1.08996 5.89205e-07
-  4 0.944962 0
-  5 0.999961 5.9866e-06
-  6 109.47 0.000459733
----------------- Step  2270000 ----- CPU =   7591.4221 (sec) ----------------
-TotEng   =     -3399.7965 KinEng   =       600.7652 Temp     =       277.3545 
-PotEng   =     -4000.5616 E_bond   =         0.4610 E_angle  =         2.8930 
-E_dihed  =         1.1930 E_impro  =         0.0000 E_vdwl   =       763.1450 
-E_coul   =     14754.6997 E_long   =    -19522.9534 Press    =       260.8079 
-Volume   =     10855.2044 
-SHAKE stats (type/ave/delta) on step 2275000
-  2 1.08996 1.80698e-06
-  4 0.944967 0
-  5 0.999966 1.60425e-05
-  6 109.47 0.00121607
----------------- Step  2275000 ----- CPU =   7607.4165 (sec) ----------------
-TotEng   =     -3351.3263 KinEng   =       650.2607 Temp     =       300.2050 
-PotEng   =     -4001.5870 E_bond   =         0.0779 E_angle  =         1.2239 
-E_dihed  =         0.0827 E_impro  =         0.0000 E_vdwl   =       741.8126 
-E_coul   =     14780.5831 E_long   =    -19525.3672 Press    =      -617.6337 
-Volume   =     11216.5405 
-SHAKE stats (type/ave/delta) on step 2280000
-  2 1.09 4.3796e-07
-  4 0.945 0
-  5 1 6.7495e-06
-  6 109.47 0.000606573
----------------- Step  2280000 ----- CPU =   7624.3831 (sec) ----------------
-TotEng   =     -3416.4506 KinEng   =       625.9926 Temp     =       289.0012 
-PotEng   =     -4042.4431 E_bond   =         0.0299 E_angle  =         3.1447 
-E_dihed  =         0.4727 E_impro  =         0.0000 E_vdwl   =       781.6755 
-E_coul   =     14695.7909 E_long   =    -19523.5569 Press    =       199.5977 
-Volume   =     10965.2360 
-SHAKE stats (type/ave/delta) on step 2285000
-  2 1.09011 1.29915e-06
-  4 0.945091 0
-  5 1.0001 8.79736e-06
-  6 109.47 0.000725353
----------------- Step  2285000 ----- CPU =   7641.6276 (sec) ----------------
-TotEng   =     -3400.6935 KinEng   =       636.0727 Temp     =       293.6549 
-PotEng   =     -4036.7662 E_bond   =         0.8570 E_angle  =         2.1738 
-E_dihed  =         1.0121 E_impro  =         0.0000 E_vdwl   =       742.4221 
-E_coul   =     14740.8050 E_long   =    -19524.0363 Press    =      -821.9771 
-Volume   =     11041.7466 
-SHAKE stats (type/ave/delta) on step 2290000
-  2 1.08983 4.48892e-07
-  4 0.944855 0
-  5 0.999847 3.8455e-06
-  6 109.47 0.000361219
----------------- Step  2290000 ----- CPU =   7658.8036 (sec) ----------------
-TotEng   =     -3373.7777 KinEng   =       671.2037 Temp     =       309.8738 
-PotEng   =     -4044.9814 E_bond   =         0.0778 E_angle  =         2.4518 
-E_dihed  =         0.2016 E_impro  =         0.0000 E_vdwl   =       773.2252 
-E_coul   =     14702.5294 E_long   =    -19523.4672 Press    =       351.5607 
-Volume   =     10767.6354 
-SHAKE stats (type/ave/delta) on step 2295000
-  2 1.09001 9.32835e-08
-  4 0.945006 0
-  5 1.00001 4.04803e-06
-  6 109.47 0.00036962
----------------- Step  2295000 ----- CPU =   7676.6226 (sec) ----------------
-TotEng   =     -3341.0923 KinEng   =       660.3695 Temp     =       304.8720 
-PotEng   =     -4001.4619 E_bond   =         0.4047 E_angle  =         3.0693 
-E_dihed  =         1.3052 E_impro  =         0.0000 E_vdwl   =       769.0327 
-E_coul   =     14746.0427 E_long   =    -19521.3165 Press    =       267.3597 
-Volume   =     10854.3910 
-SHAKE stats (type/ave/delta) on step 2300000
-  2 1.08999 9.64321e-07
-  4 0.944995 0
-  5 0.999995 7.41289e-06
-  6 109.47 0.000568952
----------------- Step  2300000 ----- CPU =   7693.9009 (sec) ----------------
-TotEng   =     -3399.9520 KinEng   =       621.2770 Temp     =       286.8241 
-PotEng   =     -4021.2290 E_bond   =         0.2563 E_angle  =         2.6865 
-E_dihed  =         0.6389 E_impro  =         0.0000 E_vdwl   =       727.4045 
-E_coul   =     14774.0689 E_long   =    -19526.2841 Press    =     -1132.4637 
-Volume   =     11256.1706 
-SHAKE stats (type/ave/delta) on step 2305000
-  2 1.08998 2.13698e-06
-  4 0.944985 0
-  5 0.999985 5.21219e-06
-  6 109.47 0.000537912
----------------- Step  2305000 ----- CPU =   7711.0902 (sec) ----------------
-TotEng   =     -3358.8128 KinEng   =       682.4018 Temp     =       315.0436 
-PotEng   =     -4041.2146 E_bond   =         0.1290 E_angle  =         4.0630 
-E_dihed  =         1.2727 E_impro  =         0.0000 E_vdwl   =       775.6084 
-E_coul   =     14702.6465 E_long   =    -19524.9343 Press    =        37.4256 
-Volume   =     11049.8833 
-SHAKE stats (type/ave/delta) on step 2310000
-  2 1.08996 1.23584e-06
-  4 0.944963 0
-  5 0.999962 4.09401e-06
-  6 109.47 0.00049623
----------------- Step  2310000 ----- CPU =   7728.0658 (sec) ----------------
-TotEng   =     -3360.9080 KinEng   =       617.9330 Temp     =       285.2803 
-PotEng   =     -3978.8410 E_bond   =         1.4262 E_angle  =         3.6983 
-E_dihed  =         0.0867 E_impro  =         0.0000 E_vdwl   =       754.2350 
-E_coul   =     14787.9117 E_long   =    -19526.1990 Press    =       -83.8341 
-Volume   =     11154.6890 
-SHAKE stats (type/ave/delta) on step 2315000
-  2 1.08991 2.68502e-07
-  4 0.944924 0
-  5 0.99992 4.92924e-06
-  6 109.47 0.000364364
----------------- Step  2315000 ----- CPU =   7744.5389 (sec) ----------------
-TotEng   =     -3380.7274 KinEng   =       667.6914 Temp     =       308.2522 
-PotEng   =     -4048.4187 E_bond   =         1.0426 E_angle  =         5.3748 
-E_dihed  =         0.3250 E_impro  =         0.0000 E_vdwl   =       797.6668 
-E_coul   =     14672.5530 E_long   =    -19525.3809 Press    =       453.3364 
-Volume   =     10954.8819 
-SHAKE stats (type/ave/delta) on step 2320000
-  2 1.08997 3.1966e-06
-  4 0.944974 0
-  5 0.999974 6.81053e-06
-  6 109.47 0.000768356
----------------- Step  2320000 ----- CPU =   7761.4044 (sec) ----------------
-TotEng   =     -3368.8714 KinEng   =       674.6270 Temp     =       311.4542 
-PotEng   =     -4043.4984 E_bond   =         1.1388 E_angle  =         5.2463 
-E_dihed  =         1.6567 E_impro  =         0.0000 E_vdwl   =       752.4293 
-E_coul   =     14721.7746 E_long   =    -19525.7443 Press    =      -427.4773 
-Volume   =     10993.5787 
-SHAKE stats (type/ave/delta) on step 2325000
-  2 1.09009 2.07192e-06
-  4 0.945074 0
-  5 1.00008 6.17944e-06
-  6 109.47 0.00049149
----------------- Step  2325000 ----- CPU =   7778.2763 (sec) ----------------
-TotEng   =     -3414.6586 KinEng   =       634.7394 Temp     =       293.0393 
-PotEng   =     -4049.3980 E_bond   =         0.2845 E_angle  =         3.7730 
-E_dihed  =         0.0399 E_impro  =         0.0000 E_vdwl   =       754.4113 
-E_coul   =     14716.7735 E_long   =    -19524.6802 Press    =       -98.3885 
-Volume   =     10555.3246 
-SHAKE stats (type/ave/delta) on step 2330000
-  2 1.08996 9.07514e-07
-  4 0.94497 0
-  5 0.999968 3.63818e-06
-  6 109.47 0.000354044
----------------- Step  2330000 ----- CPU =   7796.0374 (sec) ----------------
-TotEng   =     -3368.9121 KinEng   =       660.0258 Temp     =       304.7133 
-PotEng   =     -4028.9379 E_bond   =         0.4773 E_angle  =         4.1917 
-E_dihed  =         0.6033 E_impro  =         0.0000 E_vdwl   =       752.7427 
-E_coul   =     14738.5713 E_long   =    -19525.5241 Press    =       -25.7537 
-Volume   =     10733.8236 
-SHAKE stats (type/ave/delta) on step 2335000
-  2 1.09003 1.64657e-06
-  4 0.945023 0
-  5 1.00002 8.99136e-06
-  6 109.47 0.00073786
----------------- Step  2335000 ----- CPU =   7812.6702 (sec) ----------------
-TotEng   =     -3344.9516 KinEng   =       646.3029 Temp     =       298.3778 
-PotEng   =     -3991.2545 E_bond   =         0.0519 E_angle  =         2.3062 
-E_dihed  =         0.1041 E_impro  =         0.0000 E_vdwl   =       717.8616 
-E_coul   =     14813.2607 E_long   =    -19524.8390 Press    =      -525.4858 
-Volume   =     10946.2165 
-SHAKE stats (type/ave/delta) on step 2340000
-  2 1.09008 2.85029e-07
-  4 0.945069 0
-  5 1.00007 4.68959e-06
-  6 109.47 0.000406733
----------------- Step  2340000 ----- CPU =   7829.5239 (sec) ----------------
-TotEng   =     -3419.1697 KinEng   =       652.1707 Temp     =       301.0868 
-PotEng   =     -4071.3404 E_bond   =         0.1184 E_angle  =         3.7498 
-E_dihed  =         0.3422 E_impro  =         0.0000 E_vdwl   =       786.5298 
-E_coul   =     14662.9515 E_long   =    -19525.0321 Press    =      -361.6710 
-Volume   =     11008.9967 
-SHAKE stats (type/ave/delta) on step 2345000
-  2 1.09003 1.83286e-06
-  4 0.945029 0
-  5 1.00003 1.09152e-05
-  6 109.47 0.00110948
----------------- Step  2345000 ----- CPU =   7846.8389 (sec) ----------------
-TotEng   =     -3385.9796 KinEng   =       652.5993 Temp     =       301.2847 
-PotEng   =     -4038.5789 E_bond   =         0.3419 E_angle  =         3.3658 
-E_dihed  =         1.0882 E_impro  =         0.0000 E_vdwl   =       750.7891 
-E_coul   =     14730.9367 E_long   =    -19525.1007 Press    =      -593.3557 
-Volume   =     11073.2603 
-SHAKE stats (type/ave/delta) on step 2350000
-  2 1.09 3.27511e-06
-  4 0.945004 0
-  5 1 7.16436e-06
-  6 109.47 0.000848847
----------------- Step  2350000 ----- CPU =   7864.4738 (sec) ----------------
-TotEng   =     -3322.7004 KinEng   =       672.5974 Temp     =       310.5172 
-PotEng   =     -3995.2978 E_bond   =         0.1017 E_angle  =         2.1572 
-E_dihed  =         0.4190 E_impro  =         0.0000 E_vdwl   =       691.0776 
-E_coul   =     14834.8544 E_long   =    -19523.9078 Press    =     -1024.0783 
-Volume   =     10880.0503 
-SHAKE stats (type/ave/delta) on step 2355000
-  2 1.0901 8.42599e-08
-  4 0.945083 0
-  5 1.00009 3.81834e-06
-  6 109.47 0.000354101
----------------- Step  2355000 ----- CPU =   7881.5029 (sec) ----------------
-TotEng   =     -3383.0976 KinEng   =       659.5790 Temp     =       304.5070 
-PotEng   =     -4042.6766 E_bond   =         0.1701 E_angle  =         3.7119 
-E_dihed  =         1.4067 E_impro  =         0.0000 E_vdwl   =       761.3503 
-E_coul   =     14712.6489 E_long   =    -19521.9646 Press    =       -40.9587 
-Volume   =     10753.0607 
-SHAKE stats (type/ave/delta) on step 2360000
-  2 1.09011 4.02983e-06
-  4 0.945095 0
-  5 1.0001 1.39973e-05
-  6 109.47 0.000911942
----------------- Step  2360000 ----- CPU =   7898.5855 (sec) ----------------
-TotEng   =     -3320.2992 KinEng   =       696.4966 Temp     =       321.5507 
-PotEng   =     -4016.7958 E_bond   =         0.0997 E_angle  =         3.2410 
-E_dihed  =         0.1185 E_impro  =         0.0000 E_vdwl   =       771.3212 
-E_coul   =     14731.9029 E_long   =    -19523.4791 Press    =        80.3958 
-Volume   =     10960.7997 
-SHAKE stats (type/ave/delta) on step 2365000
-  2 1.09 8.15296e-07
-  4 0.945003 0
-  5 1 9.56751e-06
-  6 109.47 0.000728504
----------------- Step  2365000 ----- CPU =   7915.6765 (sec) ----------------
-TotEng   =     -3311.5648 KinEng   =       668.5212 Temp     =       308.6353 
-PotEng   =     -3980.0860 E_bond   =         0.0370 E_angle  =         2.5501 
-E_dihed  =         0.4897 E_impro  =         0.0000 E_vdwl   =       762.8404 
-E_coul   =     14778.4424 E_long   =    -19524.4456 Press    =       284.5654 
-Volume   =     10963.4946 
-SHAKE stats (type/ave/delta) on step 2370000
-  2 1.09001 5.79344e-07
-  4 0.945007 0
-  5 1.00001 3.73951e-06
-  6 109.47 0.000353594
----------------- Step  2370000 ----- CPU =   7932.6680 (sec) ----------------
-TotEng   =     -3409.4724 KinEng   =       663.7273 Temp     =       306.4221 
-PotEng   =     -4073.1997 E_bond   =         0.1621 E_angle  =         2.1055 
-E_dihed  =         0.6402 E_impro  =         0.0000 E_vdwl   =       758.5768 
-E_coul   =     14688.9133 E_long   =    -19523.5976 Press    =      -656.6770 
-Volume   =     10942.5463 
-SHAKE stats (type/ave/delta) on step 2375000
-  2 1.08996 1.10262e-06
-  4 0.944962 0
-  5 0.99996 7.19664e-06
-  6 109.47 0.000404937
----------------- Step  2375000 ----- CPU =   7949.8744 (sec) ----------------
-TotEng   =     -3376.5190 KinEng   =       647.8837 Temp     =       299.1077 
-PotEng   =     -4024.4028 E_bond   =         0.2539 E_angle  =         3.3075 
-E_dihed  =         0.1879 E_impro  =         0.0000 E_vdwl   =       757.9585 
-E_coul   =     14738.0432 E_long   =    -19524.1539 Press    =       -67.0943 
-Volume   =     10897.4252 
-SHAKE stats (type/ave/delta) on step 2380000
-  2 1.08995 9.30097e-07
-  4 0.94496 0
-  5 0.999958 7.76967e-06
-  6 109.47 0.000546457
----------------- Step  2380000 ----- CPU =   7965.4314 (sec) ----------------
-TotEng   =     -3368.0751 KinEng   =       653.8628 Temp     =       301.8680 
-PotEng   =     -4021.9379 E_bond   =         1.0994 E_angle  =         5.3212 
-E_dihed  =         0.3266 E_impro  =         0.0000 E_vdwl   =       763.9498 
-E_coul   =     14732.5068 E_long   =    -19525.1418 Press    =      -109.4376 
-Volume   =     10944.9510 
-SHAKE stats (type/ave/delta) on step 2385000
-  2 1.08987 9.29752e-07
-  4 0.944887 0
-  5 0.999882 5.81673e-06
-  6 109.47 0.000465298
----------------- Step  2385000 ----- CPU =   7981.1178 (sec) ----------------
-TotEng   =     -3382.5930 KinEng   =       658.3421 Temp     =       303.9359 
-PotEng   =     -4040.9350 E_bond   =         1.6524 E_angle  =         3.4424 
-E_dihed  =         0.3587 E_impro  =         0.0000 E_vdwl   =       851.8333 
-E_coul   =     14627.4539 E_long   =    -19525.6758 Press    =      1670.5634 
-Volume   =     10955.2415 
-SHAKE stats (type/ave/delta) on step 2390000
-  2 1.08993 8.6805e-07
-  4 0.944938 0
-  5 0.999936 5.2948e-06
-  6 109.47 0.000548264
----------------- Step  2390000 ----- CPU =   7996.9577 (sec) ----------------
-TotEng   =     -3326.0123 KinEng   =       635.7513 Temp     =       293.5065 
-PotEng   =     -3961.7637 E_bond   =         2.6008 E_angle  =         6.0141 
-E_dihed  =         0.2345 E_impro  =         0.0000 E_vdwl   =       708.0928 
-E_coul   =     14846.8489 E_long   =    -19525.5548 Press    =      -918.9403 
-Volume   =     11076.0018 
-SHAKE stats (type/ave/delta) on step 2395000
-  2 1.09006 1.32073e-06
-  4 0.945053 0
-  5 1.00006 7.23604e-06
-  6 109.47 0.000699858
----------------- Step  2395000 ----- CPU =   8012.2923 (sec) ----------------
-TotEng   =     -3368.2674 KinEng   =       660.4014 Temp     =       304.8867 
-PotEng   =     -4028.6688 E_bond   =         1.2481 E_angle  =         1.3343 
-E_dihed  =         0.4636 E_impro  =         0.0000 E_vdwl   =       731.9947 
-E_coul   =     14762.0441 E_long   =    -19525.7536 Press    =      -767.8702 
-Volume   =     11092.4508 
-SHAKE stats (type/ave/delta) on step 2400000
-  2 1.09009 3.76484e-07
-  4 0.945075 0
-  5 1.00008 4.71543e-06
-  6 109.47 0.000380906
----------------- Step  2400000 ----- CPU =   8027.5712 (sec) ----------------
-TotEng   =     -3309.2793 KinEng   =       651.1281 Temp     =       300.6055 
-PotEng   =     -3960.4074 E_bond   =         0.3629 E_angle  =         3.5558 
-E_dihed  =         0.3627 E_impro  =         0.0000 E_vdwl   =       762.7789 
-E_coul   =     14795.1805 E_long   =    -19522.6481 Press    =       399.3323 
-Volume   =     11034.7281 
-SHAKE stats (type/ave/delta) on step 2405000
-  2 1.08997 3.76451e-07
-  4 0.944971 0
-  5 0.99997 7.48701e-06
-  6 109.47 0.000490968
----------------- Step  2405000 ----- CPU =   8043.9152 (sec) ----------------
-TotEng   =     -3372.1319 KinEng   =       642.2733 Temp     =       296.5175 
-PotEng   =     -4014.4053 E_bond   =         0.6181 E_angle  =         3.0160 
-E_dihed  =         0.6225 E_impro  =         0.0000 E_vdwl   =       799.4718 
-E_coul   =     14706.8003 E_long   =    -19524.9340 Press    =      1320.4242 
-Volume   =     10597.2101 
-SHAKE stats (type/ave/delta) on step 2410000
-  2 1.08994 9.46476e-07
-  4 0.944949 0
-  5 0.999946 5.46698e-06
-  6 109.47 0.000520235
----------------- Step  2410000 ----- CPU =   8060.4525 (sec) ----------------
-TotEng   =     -3365.0954 KinEng   =       624.2371 Temp     =       288.1908 
-PotEng   =     -3989.3325 E_bond   =         0.0454 E_angle  =         2.2937 
-E_dihed  =         0.2333 E_impro  =         0.0000 E_vdwl   =       716.8241 
-E_coul   =     14814.4698 E_long   =    -19523.1988 Press    =      -606.2366 
-Volume   =     10848.1948 
-SHAKE stats (type/ave/delta) on step 2415000
-  2 1.08995 1.13831e-06
-  4 0.94496 0
-  5 0.999959 9.44972e-06
-  6 109.47 0.00104595
----------------- Step  2415000 ----- CPU =   8077.2743 (sec) ----------------
-TotEng   =     -3386.0122 KinEng   =       623.8781 Temp     =       288.0250 
-PotEng   =     -4009.8902 E_bond   =         0.4936 E_angle  =         3.4138 
-E_dihed  =         0.7328 E_impro  =         0.0000 E_vdwl   =       815.3798 
-E_coul   =     14695.0279 E_long   =    -19524.9382 Press    =       891.1489 
-Volume   =     11175.5228 
-SHAKE stats (type/ave/delta) on step 2420000
-  2 1.09006 3.34295e-07
-  4 0.945056 0
-  5 1.00006 5.35324e-06
-  6 109.47 0.000455373
----------------- Step  2420000 ----- CPU =   8094.2362 (sec) ----------------
-TotEng   =     -3428.6159 KinEng   =       618.9951 Temp     =       285.7707 
-PotEng   =     -4047.6110 E_bond   =         0.7419 E_angle  =         2.1983 
-E_dihed  =         1.0029 E_impro  =         0.0000 E_vdwl   =       821.2706 
-E_coul   =     14651.0115 E_long   =    -19523.8362 Press    =       939.3754 
-Volume   =     10923.1823 
-SHAKE stats (type/ave/delta) on step 2425000
-  2 1.09016 8.13321e-08
-  4 0.945137 0
-  5 1.00015 3.27208e-06
-  6 109.47 0.000328122
----------------- Step  2425000 ----- CPU =   8111.2285 (sec) ----------------
-TotEng   =     -3328.6320 KinEng   =       674.6537 Temp     =       311.4665 
-PotEng   =     -4003.2857 E_bond   =         0.2144 E_angle  =         4.3394 
-E_dihed  =         0.1263 E_impro  =         0.0000 E_vdwl   =       733.5522 
-E_coul   =     14783.2063 E_long   =    -19524.7244 Press    =      -580.4101 
-Volume   =     11043.4383 
-SHAKE stats (type/ave/delta) on step 2430000
-  2 1.09001 7.08232e-07
-  4 0.945006 0
-  5 1.00001 5.68864e-06
-  6 109.47 0.000449183
----------------- Step  2430000 ----- CPU =   8127.8547 (sec) ----------------
-TotEng   =     -3357.4644 KinEng   =       650.5124 Temp     =       300.3212 
-PotEng   =     -4007.9768 E_bond   =         0.5316 E_angle  =         3.3694 
-E_dihed  =         1.5374 E_impro  =         0.0000 E_vdwl   =       779.4817 
-E_coul   =     14731.7672 E_long   =    -19524.6641 Press    =       393.2365 
-Volume   =     10802.2411 
-SHAKE stats (type/ave/delta) on step 2435000
-  2 1.08995 2.21424e-06
-  4 0.944958 0
-  5 0.999956 7.35947e-06
-  6 109.47 0.000791174
----------------- Step  2435000 ----- CPU =   8145.2146 (sec) ----------------
-TotEng   =     -3403.2345 KinEng   =       659.3468 Temp     =       304.3998 
-PotEng   =     -4062.5813 E_bond   =         0.4899 E_angle  =         4.7088 
-E_dihed  =         0.9247 E_impro  =         0.0000 E_vdwl   =       809.2569 
-E_coul   =     14645.0046 E_long   =    -19522.9663 Press    =       666.4326 
-Volume   =     10960.1427 
-SHAKE stats (type/ave/delta) on step 2440000
-  2 1.09002 1.96614e-06
-  4 0.945019 0
-  5 1.00002 7.93351e-06
-  6 109.47 0.000769918
----------------- Step  2440000 ----- CPU =   8161.9194 (sec) ----------------
-TotEng   =     -3360.3660 KinEng   =       659.6174 Temp     =       304.5247 
-PotEng   =     -4019.9834 E_bond   =         0.1551 E_angle  =         8.6354 
-E_dihed  =         0.9820 E_impro  =         0.0000 E_vdwl   =       776.7823 
-E_coul   =     14716.2670 E_long   =    -19522.8052 Press    =       271.0160 
-Volume   =     10896.8951 
-SHAKE stats (type/ave/delta) on step 2445000
-  2 1.08997 1.95275e-06
-  4 0.944975 0
-  5 0.999975 6.40918e-06
-  6 109.47 0.000567257
----------------- Step  2445000 ----- CPU =   8179.4648 (sec) ----------------
-TotEng   =     -3409.5667 KinEng   =       623.7699 Temp     =       287.9750 
-PotEng   =     -4033.3366 E_bond   =         0.3090 E_angle  =         4.9227 
-E_dihed  =         0.7364 E_impro  =         0.0000 E_vdwl   =       788.8962 
-E_coul   =     14697.4253 E_long   =    -19525.6262 Press    =       684.1398 
-Volume   =     10735.0062 
-SHAKE stats (type/ave/delta) on step 2450000
-  2 1.09002 4.12206e-06
-  4 0.945019 0
-  5 1.00002 9.45919e-06
-  6 109.47 0.000862958
----------------- Step  2450000 ----- CPU =   8196.8539 (sec) ----------------
-TotEng   =     -3353.9753 KinEng   =       661.3793 Temp     =       305.3382 
-PotEng   =     -4015.3546 E_bond   =         0.4021 E_angle  =         7.0058 
-E_dihed  =         0.4128 E_impro  =         0.0000 E_vdwl   =       701.2734 
-E_coul   =     14799.0106 E_long   =    -19523.4594 Press    =     -1176.6152 
-Volume   =     11055.0223 
-SHAKE stats (type/ave/delta) on step 2455000
-  2 1.08994 1.14116e-06
-  4 0.944944 0
-  5 0.999942 5.28283e-06
-  6 109.47 0.000453238
----------------- Step  2455000 ----- CPU =   8213.9807 (sec) ----------------
-TotEng   =     -3332.7907 KinEng   =       685.6286 Temp     =       316.5333 
-PotEng   =     -4018.4193 E_bond   =         0.2638 E_angle  =         5.4801 
-E_dihed  =         0.3360 E_impro  =         0.0000 E_vdwl   =       760.1796 
-E_coul   =     14739.3877 E_long   =    -19524.0665 Press    =        56.1842 
-Volume   =     10913.5152 
-SHAKE stats (type/ave/delta) on step 2460000
-  2 1.08999 1.36825e-06
-  4 0.944992 0
-  5 0.999992 5.0658e-06
-  6 109.47 0.000464407
----------------- Step  2460000 ----- CPU =   8230.9411 (sec) ----------------
-TotEng   =     -3367.1322 KinEng   =       616.9089 Temp     =       284.8076 
-PotEng   =     -3984.0412 E_bond   =         0.0589 E_angle  =         3.0877 
-E_dihed  =         0.1654 E_impro  =         0.0000 E_vdwl   =       743.5311 
-E_coul   =     14794.2782 E_long   =    -19525.1624 Press    =        -6.1637 
-Volume   =     10951.9328 
-SHAKE stats (type/ave/delta) on step 2465000
-  2 1.09006 1.67767e-06
-  4 0.94505 0
-  5 1.00005 5.57303e-06
-  6 109.47 0.000462166
----------------- Step  2465000 ----- CPU =   8247.7893 (sec) ----------------
-TotEng   =     -3440.7430 KinEng   =       617.1934 Temp     =       284.9389 
-PotEng   =     -4057.9364 E_bond   =         1.2502 E_angle  =         2.8815 
-E_dihed  =         1.0712 E_impro  =         0.0000 E_vdwl   =       833.7511 
-E_coul   =     14627.0402 E_long   =    -19523.9306 Press    =      1593.2942 
-Volume   =     10713.3461 
-SHAKE stats (type/ave/delta) on step 2470000
-  2 1.0899 5.35326e-07
-  4 0.944911 0
-  5 0.999906 4.45796e-06
-  6 109.47 0.000374872
----------------- Step  2470000 ----- CPU =   8264.8736 (sec) ----------------
-TotEng   =     -3358.4435 KinEng   =       646.9547 Temp     =       298.6788 
-PotEng   =     -4005.3982 E_bond   =         0.4686 E_angle  =         2.8292 
-E_dihed  =         0.3587 E_impro  =         0.0000 E_vdwl   =       764.9961 
-E_coul   =     14752.2650 E_long   =    -19526.3158 Press    =       191.0275 
-Volume   =     10985.2779 
-SHAKE stats (type/ave/delta) on step 2475000
-  2 1.08995 2.07454e-06
-  4 0.944956 0
-  5 0.999953 6.28707e-06
-  6 109.47 0.00074402
----------------- Step  2475000 ----- CPU =   8281.7740 (sec) ----------------
-TotEng   =     -3349.6428 KinEng   =       665.2020 Temp     =       307.1030 
-PotEng   =     -4014.8448 E_bond   =         0.6141 E_angle  =         4.5777 
-E_dihed  =         0.3922 E_impro  =         0.0000 E_vdwl   =       813.7039 
-E_coul   =     14689.8375 E_long   =    -19523.9702 Press    =       972.0023 
-Volume   =     11089.8628 
-SHAKE stats (type/ave/delta) on step 2480000
-  2 1.09013 2.10709e-06
-  4 0.945111 0
-  5 1.00012 5.28726e-06
-  6 109.47 0.000549985
----------------- Step  2480000 ----- CPU =   8298.2921 (sec) ----------------
-TotEng   =     -3396.6120 KinEng   =       612.9993 Temp     =       283.0026 
-PotEng   =     -4009.6113 E_bond   =         0.0495 E_angle  =         5.0486 
-E_dihed  =         0.7271 E_impro  =         0.0000 E_vdwl   =       800.5533 
-E_coul   =     14710.6880 E_long   =    -19526.6777 Press    =       764.2428 
-Volume   =     10931.2764 
-SHAKE stats (type/ave/delta) on step 2485000
-  2 1.08997 2.40774e-06
-  4 0.944976 0
-  5 0.999976 6.63149e-06
-  6 109.47 0.000853951
----------------- Step  2485000 ----- CPU =   8315.1937 (sec) ----------------
-TotEng   =     -3335.2532 KinEng   =       663.5231 Temp     =       306.3279 
-PotEng   =     -3998.7763 E_bond   =         0.0407 E_angle  =         5.7371 
-E_dihed  =         0.9477 E_impro  =         0.0000 E_vdwl   =       767.9866 
-E_coul   =     14750.4102 E_long   =    -19523.8986 Press    =       283.9377 
-Volume   =     11045.6976 
-SHAKE stats (type/ave/delta) on step 2490000
-  2 1.08992 2.11742e-06
-  4 0.94493 0
-  5 0.999926 8.55577e-06
-  6 109.47 0.000759038
----------------- Step  2490000 ----- CPU =   8330.9682 (sec) ----------------
-TotEng   =     -3328.3075 KinEng   =       654.1394 Temp     =       301.9957 
-PotEng   =     -3982.4469 E_bond   =         0.0283 E_angle  =         4.4490 
-E_dihed  =         0.7149 E_impro  =         0.0000 E_vdwl   =       769.0748 
-E_coul   =     14768.6967 E_long   =    -19525.4106 Press    =        57.9365 
-Volume   =     11118.3115 
-SHAKE stats (type/ave/delta) on step 2495000
-  2 1.09004 1.24516e-07
-  4 0.945031 0
-  5 1.00003 3.68079e-06
-  6 109.47 0.000353323
----------------- Step  2495000 ----- CPU =   8347.1411 (sec) ----------------
-TotEng   =     -3431.7969 KinEng   =       637.8903 Temp     =       294.4940 
-PotEng   =     -4069.6872 E_bond   =         0.3042 E_angle  =         2.4290 
-E_dihed  =         2.1077 E_impro  =         0.0000 E_vdwl   =       793.1041 
-E_coul   =     14657.7688 E_long   =    -19525.4010 Press    =       206.8309 
-Volume   =     10811.2197 
-SHAKE stats (type/ave/delta) on step 2500000
-  2 1.09009 2.16912e-06
-  4 0.945081 0
-  5 1.00009 8.43249e-06
-  6 109.47 0.000802281
----------------- Step  2500000 ----- CPU =   8363.3111 (sec) ----------------
-TotEng   =     -3407.5670 KinEng   =       614.0678 Temp     =       283.4959 
-PotEng   =     -4021.6348 E_bond   =         0.1065 E_angle  =         2.2100 
-E_dihed  =         1.0090 E_impro  =         0.0000 E_vdwl   =       694.6476 
-E_coul   =     14802.9104 E_long   =    -19522.5184 Press    =     -1612.9027 
-Volume   =     11069.8617 
-Loop time of 8363.31 on 6 procs for 2500000 steps with 1090 atoms
-
-Pair  time (%) = 4689.03 (56.0667)
-Bond  time (%) = 14.1708 (0.16944)
-Kspce time (%) = 1290.83 (15.4344)
-Neigh time (%) = 690.183 (8.2525)
-Comm  time (%) = 620.646 (7.42105)
-Outpt time (%) = 0.0944748 (0.00112963)
-Other time (%) = 1058.36 (12.6548)
-
-Nlocal:    181.667 ave 193 max 170 min
-Histogram: 1 0 1 0 0 2 1 0 0 1
-Nghost:    4813.33 ave 4893 max 4736 min
-Histogram: 1 1 0 0 0 1 2 0 0 1
-Neighs:    64773.3 ave 68618 max 59375 min
-Histogram: 1 0 0 1 1 0 0 1 0 2
-
-Total # of neighbors = 388640
-Ave neighs/atom = 356.55
-Ave special neighs/atom = 2.05872
-Neighbor list builds = 206212
-Dangerous builds = 33124
-
-write_restart restart.*.lmp
-PPPM initialization ...
-  G vector (1/distance) = 0.267244
-  grid = 12 12 12
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.026276
-  estimated relative force accuracy = 7.91294e-05
-  using double precision FFTs
-  3d grid and FFT values/proc = 2717 288
-write_data data.*.lmp
-PPPM initialization ...
-  G vector (1/distance) = 0.267244
-  grid = 12 12 12
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.026276
-  estimated relative force accuracy = 7.91294e-05
-  using double precision FFTs
-  3d grid and FFT values/proc = 2717 288
diff --git a/examples/USER/fep/CH4-CF4/README b/examples/USER/fep/CH4-CF4/README
deleted file mode 100644
index 583cfdbf36..0000000000
--- a/examples/USER/fep/CH4-CF4/README
+++ /dev/null
@@ -1,57 +0,0 @@
-Methane to Tetrafluoromethane in Water
-======================================
-
-Example calculation of the difference in free energy of hydration upon
-transforming methane into tetrafluoromethane with LAMMPS using
-*compute fep* and *fix adapt*.
-
-Methane and tetrafluoromethane are represented by the OPLS-AA force
-field (1 molecule). Water is represented by the 3-site SPC/E model
-(360 molecules).
-
-The strategy used to perform the alchemical transformation is the
-following:
-
-* The dual topology approach is used, therefore all the atoms of
-  methane and perfluorommethane are present throughout the simulation,
-  only some of them are dummy sites at the endpoints of the
-  transformation. Masses and intramolecular terms (bond lengths,
-  angles, dihedrals) are not changed.
-
-* Interactions of sites that are being created (from dummy sites) or
-  deleted (to become dummy sites) are treated using soft-core verions
-  of the Lennard-Jones and Coulomb potentials (*pair
-  lj/cut/coul/long/soft*) in order to avoid singularities. The
-  exponent of the coupling parameter lambda in the soft-core pair
-  potentials was in this example n = 1.
-
-* Eletrostatic charges that are modified are varied linearly from the
-  initial to the final values. This keeps the overall charge of the
-  molecule constant, which is good for the long range electrostatics
-  (the coupling parameter lambda has no effect on the kspace terms).
-
-The following directories contain input files and results for
-calculations using Bennet's acceptance ratio (BAR) method:
-
-* `bar01` -- Calculation using BAR, 1-step transformation of a CH4
-  molecule into CF4. Results in `bar01.lmp`
-
-* `bar10` -- Calculation using BAR, 1-step transformation of a
-  CF4 molecule into CH4. Results in `bar10.lmp`
-
-The Python script `bar.py` found in the `tools` directory can
-be used to calculate the free-energy difference corresponding to the
-transformation:
-
-    bar.py 300 bar01.lmp bar10.lmp
-
-The outputs are in kcal/mol and can be compared with the experimental
-value of 1.2 kcal/mol and with a simulation value from the literature
-(using a different force field): 0.8 kcal/mol
-[Gough, Pearlman, Kolmann, J Chem Phys 99 (1993) 9103]. This small
-free energy difference is difficult to predict.
-
-These example calculations are for tutorial purposes only. The results
-may not be of research quality (not enough sampling, size of the step
-in lambda or of the delta for numerical derivative not optimized, no
-evaluation of ideal-gas contributions, etc.)
diff --git a/examples/USER/fep/CH4-CF4/README.md b/examples/USER/fep/CH4-CF4/README.md
new file mode 100644
index 0000000000..7afe9138a8
--- /dev/null
+++ b/examples/USER/fep/CH4-CF4/README.md
@@ -0,0 +1,77 @@
+Methane to Tetrafluoromethane in Water
+======================================
+
+Example calculation of the difference in free energy of hydration upon
+transforming methane into tetrafluoromethane with LAMMPS using
+*compute fep*, *fix adapt/fep* and *pair lj/cut/coul/long/soft*.
+
+Methane and tetrafluoromethane are represented by the OPLS-AA force
+field (1 molecule). Water is represented by the 3-site SPC/E model
+(360 molecules).
+
+The procedure used to perform the alchemical transformation is the
+following:
+
+* The dual topology approach is used, therefore all the atoms of
+  methane and perfluorommethane are present throughout the simulation,
+  only some of them are dummy sites at the endpoints of the
+  transformation. Masses and intramolecular terms (bonds, angles, dihedrals)
+  are not changed.
+
+* Interactions of sites that are being created (from dummy sites, XD-) or
+  deleted (to become dummy sites X-D) are treated using soft-core versions
+  of the Lennard-Jones and Coulomb potentials (*pair
+  lj/cut/coul/long/soft*) in order to avoid singularities. The
+  exponent of the coupling parameter lambda in the soft-core pair
+  potentials was in this example n = 1.
+
+* Atoms of the fragments being created should not interact with atoms being
+  deleted. In this small solute this is guaranteed by the exclusion of 1-2
+  and 1-3 interactions, so no modifications of the *pair_coeff* are needed.
+  Otherwise the LJ epsilon of those interactions should be zeroed.
+
+* Eletrostatic charges that are modified are varied linearly from the
+  initial to the final values. This keeps the overall charge of the
+  molecule constant, which is good for the long range electrostatics
+  (the coupling parameter lambda has no effect on the kspace terms).
+
+The following directories contain input files and results for
+calculations using the free-energy perturbation and Bennet's acceptance
+ratio (BAR) method:
+
+* `mols` -- molecule description files and force field database used
+  to create the initial configurations used for the simulations
+  `data.0.lmp` and `data.1.lmp`
+
+* `fep01` -- Calculation using FEP, 20-step transformation of a CH4
+  molecule into CF4, constant NpT. Results in `fep01.fep`
+
+* `fep10` -- Calculation using FEP, 20-step transformation of a
+  CF4 molecule into CH4, constant NpT. Results in `fep10.fep`
+
+* `bar01` -- Calculation using BAR, 1-step transformation of a CH4
+  molecule into CF4, constant NVT, Results in `bar01.fep`
+
+* `bar10` -- Calculation using BAR, 1-step transformation of a
+  CF4 molecule into CH4, constant NVT. Results in `bar10.fep`
+
+The Python scripts `fep.py` and  `bar.py` found in the `tools` directory
+can be used to calculate the free-energy difference corresponding to the
+transformation:
+
+    fep.py 300 < fep01.fep
+
+    fep.py 300 < fep10.fep
+
+    bar.py 300 bar01.lmp bar10.lmp
+
+The outputs are in kcal/mol and can be compared with the experimental
+value of 1.2 kcal/mol, and also with a simulation value from the literature
+using a different force field): 0.8 kcal/mol
+[Gough, Pearlman, Kolmann, J Chem Phys 99 (1993) 9103](https://doi.org/10.1063/1.465525).
+This is a small free energy difference so consider the absolute discrepancies.
+
+These example calculations are for tutorial purposes only. The results
+may not be of research quality (not enough sampling, size of the step
+in lambda or of the delta for numerical derivative not optimized, no
+evaluation of ideal-gas contributions, etc.)
diff --git a/examples/USER/fep/CH4-CF4/bar01/bar01.fep b/examples/USER/fep/CH4-CF4/bar01/bar01.fep
new file mode 100644
index 0000000000..9117c65427
--- /dev/null
+++ b/examples/USER/fep/CH4-CF4/bar01/bar01.fep
@@ -0,0 +1,5003 @@
+# Time-averaged data for fix FEP
+# TimeStep c_FEP[1] c_FEP[2]
+0 49.0409 1.88154e-36
+100 16.5087 9.41261e-13
+200 5.26953 0.000144953
+300 0.0426646 0.930935
+400 3.2317 0.00442345
+500 29.0913 6.41845e-22
+600 235.962 1.27557e-172
+700 5.19938 0.000163054
+800 19.5348 5.87733e-15
+900 102.382 2.60893e-75
+1000 26.7467 3.27688e-20
+1100 13.641 1.15542e-10
+1200 13.3896 1.76155e-10
+1300 2.03332 0.0330187
+1400 -1.1244 6.59338
+1500 -1.1891 7.34926
+1600 1.87634 0.0429654
+1700 37.9067 2.42979e-28
+1800 5.89628 5.0659e-05
+1900 3.30277 0.00392633
+2000 21.6137 1.79796e-16
+2100 16.0399 2.06619e-12
+2200 7.65586 2.64746e-06
+2300 11.0319 9.1924e-09
+2400 80.8489 1.2672e-59
+2500 48.5624 4.19814e-36
+2600 10.9741 1.01286e-08
+2700 21.5409 2.03156e-16
+2800 16.4849 9.79564e-13
+2900 2.77435 0.00952638
+3000 39.1001 3.28241e-29
+3100 42.6041 9.19627e-32
+3200 52.0757 1.15796e-38
+3300 3.07741 0.00573
+3400 0.275952 0.629468
+3500 13.1219 2.76005e-10
+3600 47.3623 3.14292e-35
+3700 27.1397 1.69484e-20
+3800 16.3339 1.26189e-12
+3900 16.093 1.89011e-12
+4000 67.3522 8.60944e-50
+4100 18.4034 3.9215e-14
+4200 34.7982 4.46764e-26
+4300 20.653 9.00808e-16
+4400 5.18551 0.000166895
+4500 37.1048 9.32696e-28
+4600 24.3263 1.89971e-18
+4700 135.1 3.81781e-99
+4800 14.3852 3.31611e-11
+4900 30.9179 2.99765e-23
+5000 11.741 2.79814e-09
+5100 3.05166 0.00598289
+5200 6.15362 3.28993e-05
+5300 3.65986 0.00215702
+5400 1.17414 0.139527
+5500 2.27421 0.022043
+5600 2.07045 0.0310249
+5700 0.0244126 0.959878
+5800 -0.840086 4.0925
+5900 4.2305 0.000828224
+6000 -0.288506 1.62245
+6100 23.0454 1.62851e-17
+6200 34.2359 1.14736e-25
+6300 11.6511 3.25345e-09
+6400 5.91781 4.88619e-05
+6500 4.44848 0.000574579
+6600 63.3449 7.14937e-47
+6700 41.9543 2.73492e-31
+6800 329.71 6.47771e-241
+6900 15.2267 8.08289e-12
+7000 6.22609 2.91335e-05
+7100 23.7703 4.82741e-18
+7200 37.5336 4.54362e-28
+7300 34.4205 8.41873e-26
+7400 22.9368 1.95395e-17
+7500 50.5198 1.57456e-37
+7600 17.561 1.61109e-13
+7700 -1.26836 8.39417
+7800 0.00152047 0.997453
+7900 -0.343427 1.77902
+8000 24.1557 2.52896e-18
+8100 58.2117 3.92387e-43
+8200 18.3617 4.20521e-14
+8300 56.186 1.1733e-41
+8400 42.1558 1.95065e-31
+8500 30.0672 1.24882e-22
+8600 9.95072 5.63714e-08
+8700 24.5615 1.2804e-18
+8800 37.0683 9.91647e-28
+8900 16.8541 5.27302e-13
+9000 17.9352 8.59962e-14
+9100 34.1524 1.31989e-25
+9200 16.0165 2.14901e-12
+9300 86.729 6.59671e-64
+9400 62.3086 4.06608e-46
+9500 1.30832 0.111406
+9600 3.12342 0.00530447
+9700 4.64883 0.000410583
+9800 0.0864712 0.864982
+9900 0.928514 0.210665
+10000 35.7827 8.56843e-27
+10100 -0.209032 1.41996
+10200 5.65085 7.64621e-05
+10300 36.7604 1.66197e-27
+10400 19.1043 1.21013e-14
+10500 2.74717 0.00997073
+10600 9.94359 5.70495e-08
+10700 18.1853 5.65282e-14
+10800 29.7587 2.09552e-22
+10900 16.6807 7.05283e-13
+11000 11.807 2.50503e-09
+11100 14.8329 1.56477e-11
+11200 11.1279 7.8254e-09
+11300 3.54175 0.00262961
+11400 4.97711 0.000236732
+11500 4.8192 0.000308525
+11600 13.2256 2.31934e-10
+11700 57.9901 5.69033e-43
+11800 58.2954 3.40959e-43
+11900 19.5221 6.00438e-15
+12000 51.5199 2.94164e-38
+12100 45.6283 5.76169e-34
+12200 55.8986 1.90016e-41
+12300 29.6778 2.3998e-22
+12400 29.0494 6.8856e-22
+12500 90.0711 2.42466e-66
+12600 70.9522 2.05331e-52
+12700 20.644 9.1446e-16
+12800 7.06639 7.11623e-06
+12900 5.65645 7.5747e-05
+13000 40.3383 4.11348e-30
+13100 69.3249 3.14716e-51
+13200 1.66109 0.0616483
+13300 11.4134 4.84786e-09
+13400 9.42337 1.3653e-07
+13500 8.14604 1.16343e-06
+13600 6.10875 3.54709e-05
+13700 12.2631 1.16552e-09
+13800 2.77372 0.00953645
+13900 0.879804 0.2286
+14000 5.85146 5.46142e-05
+14100 93.7687 4.90876e-69
+14200 46.453 1.44453e-34
+14300 52.103 1.10606e-38
+14400 15.1563 9.09717e-12
+14500 35.7627 8.86006e-27
+14600 45.5358 6.72799e-34
+14700 18.7462 2.20655e-14
+14800 3.25398 0.00426114
+14900 3.35551 0.0035939
+15000 28.1289 3.22531e-21
+15100 36.2422 3.96381e-27
+15200 13.3449 1.89861e-10
+15300 4.18028 0.000901012
+15400 34.6277 5.94635e-26
+15500 1.54961 0.074325
+15600 27.8957 4.76896e-21
+15700 -0.652998 2.99019
+15800 0.234973 0.674258
+15900 11.2855 6.00708e-09
+16000 7.77894 2.15361e-06
+16100 11.9423 1.9962e-09
+16200 28.2784 2.50996e-21
+16300 101.594 9.78016e-75
+16400 2.92401 0.00741151
+16500 4.40903 0.000613896
+16600 -0.244907 1.50803
+16700 0.558367 0.391957
+16800 7.97268 1.55608e-06
+16900 4.22854 0.000830955
+17000 16.2091 1.5557e-12
+17100 10.1548 4.00278e-08
+17200 6.97094 8.35187e-06
+17300 69.2041 3.85412e-51
+17400 7.04059 7.43094e-06
+17500 -0.0224813 1.03843
+17600 2.504 0.0149927
+17700 7.89604 1.76955e-06
+17800 4.93737 0.000253051
+17900 4.70231 0.000375355
+18000 5.20758 0.000160829
+18100 18.0365 7.25649e-14
+18200 10.4248 2.54502e-08
+18300 14.4908 2.77755e-11
+18400 4.44296 0.000579928
+18500 5.83361 5.62737e-05
+18600 39.7183 1.16381e-29
+18700 13.6849 1.07337e-10
+18800 16.0865 1.91081e-12
+18900 29.1147 6.17123e-22
+19000 29.5311 3.06957e-22
+19100 44.9051 1.93799e-33
+19200 79.3379 1.59801e-58
+19300 214.33 7.30864e-157
+19400 125.612 3.11533e-92
+19500 137.811 4.04608e-101
+19600 43.8984 1.04881e-32
+19700 31.6197 9.23813e-24
+19800 15.9963 2.22318e-12
+19900 24.8648 7.69819e-19
+20000 52.5573 5.16249e-39
+20100 84.9849 1.22988e-62
+20200 103.04 8.65167e-76
+20300 57.0063 2.96353e-42
+20400 28.651 1.34341e-21
+20500 57.4356 1.44247e-42
+20600 31.265 1.6748e-23
+20700 14.9196 1.3531e-11
+20800 9.82928 6.91076e-08
+20900 9.46595 1.27118e-07
+21000 15.1524 9.15698e-12
+21100 15.5714 4.53383e-12
+21200 22.6606 3.10534e-17
+21300 35.4073 1.60813e-26
+21400 10.568 2.0015e-08
+21500 19.3371 8.18911e-15
+21600 104.818 4.38145e-77
+21700 34.748 4.86001e-26
+21800 13.5387 1.37177e-10
+21900 13.5083 1.44359e-10
+22000 20.8106 6.91483e-16
+22100 45.8386 4.04887e-34
+22200 86.2209 1.54689e-63
+22300 51.8513 1.6871e-38
+22400 25.2549 4.00162e-19
+22500 33.1728 6.82578e-25
+22600 50.1934 2.72224e-37
+22700 74.0045 1.22713e-54
+22800 143.606 2.42644e-105
+22900 14.8269 1.58074e-11
+23000 3.95355 0.00131796
+23100 44.5263 3.65832e-33
+23200 101.382 1.39601e-74
+23300 23.7023 5.41039e-18
+23400 12.9733 3.54151e-10
+23500 110.196 5.29206e-81
+23600 31.4879 1.15232e-23
+23700 11.6219 3.41707e-09
+23800 2.70864 0.0106365
+23900 5.53391 9.30327e-05
+24000 165.261 4.07571e-121
+24100 28.8117 1.02596e-21
+24200 11.9763 1.88569e-09
+24300 6.46881 1.93899e-05
+24400 15.6771 3.7972e-12
+24500 13.4082 1.70743e-10
+24600 11.9749 1.89002e-09
+24700 100.889 3.1909e-74
+24800 42.6504 8.50894e-32
+24900 1.88197 0.042561
+25000 10.1185 4.25411e-08
+25100 23.8198 4.44314e-18
+25200 14.3394 3.58064e-11
+25300 32.2284 3.32775e-24
+25400 36.5563 2.34043e-27
+25500 14.3823 3.33192e-11
+25600 3.77252 0.00178557
+25700 3.35892 0.00357337
+25800 7.98226 1.53126e-06
+25900 27.021 2.0685e-20
+26000 11.8582 2.29879e-09
+26100 1.85289 0.044689
+26200 0.150469 0.776937
+26300 -0.462712 2.17309
+26400 5.79803 5.97352e-05
+26500 22.8393 2.30104e-17
+26600 70.4385 4.86043e-52
+26700 8.44845 7.00552e-07
+26800 15.644 4.0145e-12
+26900 8.4763 6.6858e-07
+27000 1.74281 0.0537515
+27100 4.63653 0.000419144
+27200 1.61439 0.0666722
+27300 5.26977 0.000144896
+27400 19.9058 3.15471e-15
+27500 22.1061 7.87211e-17
+27600 13.284 2.10289e-10
+27700 28.3502 2.22483e-21
+27800 4.58299 0.000458529
+27900 11.3951 4.99876e-09
+28000 5.14149 0.000179684
+28100 7.51815 3.33539e-06
+28200 18.2972 4.6857e-14
+28300 2.40341 0.0177482
+28400 11.5682 3.73905e-09
+28500 8.57413 5.67389e-07
+28600 4.46513 0.000558755
+28700 -0.396083 1.9433
+28800 0.88935 0.224969
+28900 -1.38547 10.2163
+29000 -1.34923 9.61382
+29100 -0.0747926 1.13367
+29200 1.62315 0.0656994
+29300 2.03436 0.0329612
+29400 6.9061 9.31147e-06
+29500 7.22502 5.45366e-06
+29600 2.59492 0.0128718
+29700 6.14392 3.3439e-05
+29800 5.75347 6.43709e-05
+29900 3.78361 0.00175268
+30000 4.42866 0.000594004
+30100 1.31231 0.110663
+30200 8.43166 7.20555e-07
+30300 11.6081 3.49676e-09
+30400 25.3025 3.6943e-19
+30500 42.4836 1.12554e-31
+30600 39.1938 2.80509e-29
+30700 29.8676 1.74566e-22
+30800 19.3201 8.4258e-15
+30900 41.9111 2.94043e-31
+31000 178.969 4.20639e-131
+31100 49.7371 5.852e-37
+31200 19.4995 6.23603e-15
+31300 34.1768 1.26699e-25
+31400 28.1207 3.26997e-21
+31500 34.6065 6.16168e-26
+31600 61.0361 3.43723e-45
+31700 318.381 1.16005e-232
+31800 34.1756 1.26943e-25
+31900 91.166 3.86366e-67
+32000 21.5129 2.12901e-16
+32100 17.8385 1.01137e-13
+32200 45.6461 5.59173e-34
+32300 28.7217 1.19317e-21
+32400 17.2684 2.63186e-13
+32500 26.0258 1.09803e-19
+32600 7.75981 2.22384e-06
+32700 15.8072 3.05261e-12
+32800 85.0835 1.04237e-62
+32900 29.9479 1.52557e-22
+33000 59.7027 3.21772e-44
+33100 120.5 1.65033e-88
+33200 24.8561 7.81183e-19
+33300 9.10245 2.33889e-07
+33400 52.2786 8.23878e-39
+33500 14.1436 4.97257e-11
+33600 6.34713 2.37803e-05
+33700 12.6479 6.11237e-10
+33800 67.2654 9.95903e-50
+33900 30.1001 1.18191e-22
+34000 6.91769 9.13217e-06
+34100 46.9436 6.34416e-35
+34200 13.1609 2.58505e-10
+34300 14.1622 4.82018e-11
+34400 14.8784 1.44987e-11
+34500 26.5221 4.77646e-20
+34600 102.193 3.57867e-75
+34700 79.2376 1.89095e-58
+34800 15.2342 7.9821e-12
+34900 12.8707 4.20664e-10
+35000 8.77388 4.05855e-07
+35100 5.65975 7.53294e-05
+35200 29.7336 2.18564e-22
+35300 2.72814 0.0102942
+35400 42.4269 1.2379e-31
+35500 25.2107 4.30939e-19
+35600 19.0391 1.35007e-14
+35700 2.73552 0.0101676
+35800 11.922 2.06558e-09
+35900 5.55369 8.99965e-05
+36000 7.51433 3.35682e-06
+36100 8.73715 4.31646e-07
+36200 6.62287 1.49743e-05
+36300 -0.32507 1.72508
+36400 10.7049 1.59103e-08
+36500 107.306 6.75492e-79
+36600 15.4578 5.48576e-12
+36700 10.4298 2.5239e-08
+36800 8.44859 7.00388e-07
+36900 2.87179 0.00808993
+37000 17.1603 3.15499e-13
+37100 39.7489 1.1055e-29
+37200 10.9109 1.12617e-08
+37300 6.83785 1.04408e-05
+37400 21.8924 1.12658e-16
+37500 5.50149 9.82327e-05
+37600 9.09426 2.37125e-07
+37700 32.0957 4.15688e-24
+37800 20.4229 1.32517e-15
+37900 1.58607 0.0699149
+38000 16.65 7.42617e-13
+38100 -0.381071 1.89498
+38200 9.36129 1.51512e-07
+38300 28.3137 2.36551e-21
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+497400 5.04275 0.00021205
+497500 17.7699 1.1347e-13
+497600 24.5956 1.20921e-18
+497700 23.7177 5.27245e-18
+497800 56.8677 3.73901e-42
+497900 16.9832 4.24659e-13
+498000 10.2053 3.67807e-08
+498100 3.75357 0.00184324
+498200 3.35323 0.00360765
+498300 13.8878 7.6372e-11
+498400 9.37327 1.48499e-07
+498500 5.31112 0.000135186
+498600 2.43652 0.0167894
+498700 0.445968 0.473282
+498800 -1.00781 5.42216
+498900 -0.684586 3.1529
+499000 1.04505 0.173261
+499100 3.78245 0.00175607
+499200 2.60057 0.0127504
+499300 8.36758 8.02329e-07
+499400 43.6169 1.6819e-32
+499500 70.4804 4.53074e-52
+499600 74.2506 8.12185e-55
+499700 33.1104 7.57855e-25
+499800 10.8118 1.32986e-08
+499900 17.1125 3.41848e-13
+500000 14.1869 4.62437e-11
diff --git a/examples/USER/fep/CH4-CF4/bar01/bar01.lmp b/examples/USER/fep/CH4-CF4/bar01/bar01.lmp
deleted file mode 100644
index d3d0abfda1..0000000000
--- a/examples/USER/fep/CH4-CF4/bar01/bar01.lmp
+++ /dev/null
@@ -1,5003 +0,0 @@
-# Time-averaged data for fix fFEP
-# TimeStep c_cFEP[1] c_cFEP[2]
-0 4.00295 0.00121314
-100 7.00105 7.94046e-06
-200 132.308 4.12601e-97
-300 36.0118 5.83421e-27
-400 33.7398 2.63671e-25
-500 21.9551 1.01399e-16
-600 162.68 3.09289e-119
-700 40.4165 3.60769e-30
-800 29.0685 6.66919e-22
-900 13.11 2.81543e-10
-1000 44.0971 7.51523e-33
-1100 77.0131 7.89208e-57
-1200 12.2026 1.29004e-09
-1300 9.86263 6.53475e-08
-1400 8.80955 3.82283e-07
-1500 1.39534 0.0962765
-1600 0.361257 0.545544
-1700 35.2216 2.19588e-26
-1800 -0.896948 4.50207
-1900 3.69904 0.00201979
-2000 1.87628 0.0429693
-2100 25.3856 3.21343e-19
-2200 8.77276 4.06615e-07
-2300 3.03671 0.00613489
-2400 3.82257 0.00164179
-2500 2.67788 0.0111998
-2600 12.1182 1.48627e-09
-2700 36.3085 3.5469e-27
-2800 2.74599 0.00999051
-2900 74.4974 5.36857e-55
-3000 18.6737 2.49197e-14
-3100 5.32265 0.000132597
-3200 17.2555 2.6892e-13
-3300 3.53611 0.00265462
-3400 13.6874 1.06894e-10
-3500 12.1126 1.5002e-09
-3600 1.27275 0.118256
-3700 7.44474 3.77248e-06
-3800 30.4649 6.40979e-23
-3900 82.0208 1.77479e-60
-4000 43.9508 9.60547e-33
-4100 12.8293 4.5088e-10
-4200 -2.88541 126.466
-4300 10.9824 9.98771e-09
-4400 19.525 5.9747e-15
-4500 7.24874 5.24095e-06
-4600 3.91995 0.00139438
-4700 1.23967 0.125004
-4800 4.53856 0.000494004
-4900 7.15086 6.17607e-06
-5000 13.7108 1.02777e-10
-5100 1.16437 0.141831
-5200 13.5151 1.42714e-10
-5300 7.98799 1.51663e-06
-5400 19.753 4.07628e-15
-5500 0.978066 0.193863
-5600 21.7091 1.53204e-16
-5700 71.0375 1.77964e-52
-5800 6.10452 3.57235e-05
-5900 -2.50057 66.3172
-6000 74.3617 6.741e-55
-6100 56.1178 1.31554e-41
-6200 6.53518 1.73472e-05
-6300 50.1018 3.17436e-37
-6400 33.5148 3.84625e-25
-6500 26.432 5.55579e-20
-6600 10.6221 1.82785e-08
-6700 9.4192 1.37487e-07
-6800 2.06674 0.0312187
-6900 0.78675 0.267218
-7000 21.6188 1.7826e-16
-7100 15.9198 2.52733e-12
-7200 18.0275 7.36615e-14
-7300 11.3679 5.23224e-09
-7400 9.23141 1.88392e-07
-7500 4.13223 0.000976646
-7600 17.6919 1.29345e-13
-7700 18.0695 6.8657e-14
-7800 94.0917 2.85558e-69
-7900 9.03252 2.62998e-07
-8000 28.5957 1.47397e-21
-8100 1.08416 0.162258
-8200 58.3445 3.14017e-43
-8300 1.53284 0.0764453
-8400 80.8871 1.18855e-59
-8500 40.4038 3.68553e-30
-8600 21.7121 1.52441e-16
-8700 12.1521 1.40396e-09
-8800 109.771 1.08065e-80
-8900 36.6258 2.08299e-27
-9000 5.07259 0.000201697
-9100 7.24264 5.29484e-06
-9200 104.924 3.67104e-77
-9300 1.69153 0.0585798
-9400 -1.57203 13.9701
-9500 26.808 2.95681e-20
-9600 6.37696 2.26198e-05
-9700 26.4019 5.84344e-20
-9800 10.7925 1.37357e-08
-9900 19.2042 1.02335e-14
-10000 8.02367 1.42851e-06
-10100 6.7584 1.19293e-05
-10200 11.1647 7.35692e-09
-10300 14.8968 1.40575e-11
-10400 -0.974721 5.12943
-10500 2.65619 0.0116148
-10600 -2.58938 76.9701
-10700 5.46227 0.000104911
-10800 15.1526 9.15377e-12
-10900 62.3899 3.54788e-46
-11000 5.55395 8.99566e-05
-11100 18.7087 2.34957e-14
-11200 21.4087 2.53583e-16
-11300 0.819022 0.253137
-11400 11.2123 6.79179e-09
-11500 0.334321 0.570759
-11600 10.7394 1.50156e-08
-11700 2.11353 0.028862
-11800 4.59146 0.000452059
-11900 51.888 1.5865e-38
-12000 10.3693 2.79324e-08
-12100 16.0126 2.16317e-12
-12200 -0.334964 1.75395
-12300 -0.715983 3.32339
-12400 0.186053 0.731919
-12500 9.22967 1.88943e-07
-12600 7.11062 6.60731e-06
-12700 41.0436 1.2601e-30
-12800 15.7487 3.36776e-12
-12900 9.11405 2.29382e-07
-13000 6.82857 1.06047e-05
-13100 4.83428 0.000300817
-13200 31.0357 2.46022e-23
-13300 3.46972 0.00296732
-13400 2.53767 0.0141694
-13500 24.74 9.49027e-19
-13600 1.59642 0.0687122
-13700 31.5527 1.03361e-23
-13800 -0.938716 4.82881
-13900 -0.769421 3.63506
-14000 7.47804 3.5675e-06
-14100 -0.0330298 1.05697
-14200 20.0501 2.47621e-15
-14300 76.626 1.51084e-56
-14400 16.5453 8.85167e-13
-14500 28.688 1.26252e-21
-14600 186.467 1.45067e-136
-14700 3.19629 0.00469409
-14800 0.101764 0.843076
-14900 3.42964 0.00317367
-15000 10.7888 1.38204e-08
-15100 30.6511 4.6897e-23
-15200 16.9359 4.59673e-13
-15300 5.3917 0.000118095
-15400 1.00847 0.184224
-15500 1.00297 0.18593
-15600 14.7718 1.73376e-11
-15700 11.5193 4.05846e-09
-15800 6.47255 1.92686e-05
-15900 2.11864 0.0286159
-16000 8.21571 1.03511e-06
-16100 12.9515 3.67328e-10
-16200 17.1046 3.46374e-13
-16300 3.47016 0.00296513
-16400 3.67808 0.00209207
-16500 5.14568 0.000178424
-16600 24.1145 2.71024e-18
-16700 5.13797 0.000180746
-16800 10.9508 1.05319e-08
-16900 1.80467 0.0484533
-17000 -2.52178 68.7192
-17100 11.5068 4.14489e-09
-17200 116.115 2.58167e-85
-17300 18.4414 3.67886e-14
-17400 29.1793 5.53813e-22
-17500 -4.20312 1153.2
-17600 13.1926 2.45133e-10
-17700 2.16087 0.0266586
-17800 4.78049 0.00032922
-17900 21.0969 4.2779e-16
-18000 7.42989 3.86765e-06
-18100 23.3258 1.01757e-17
-18200 78.9033 3.31316e-58
-18300 11.754 2.73766e-09
-18400 8.25571 9.67938e-07
-18500 55.6736 2.77102e-41
-18600 42.0798 2.21585e-31
-18700 23.2605 1.13528e-17
-18800 34.6656 5.58008e-26
-18900 28.4517 1.87674e-21
-19000 -0.618964 2.82426
-19100 3.83569 0.00160605
-19200 0.762226 0.27844
-19300 0.535981 0.406955
-19400 5.08361 0.000198002
-19500 4.97017 0.000239503
-19600 4.41982 0.000602879
-19700 34.4577 7.90835e-26
-19800 15.6236 4.15415e-12
-19900 2.39653 0.0179542
-20000 11.8109 2.4884e-09
-20100 1.29741 0.113463
-20200 34.7261 5.04167e-26
-20300 130.162 1.5096e-95
-20400 17.9182 8.84808e-14
-20500 17.6535 1.37947e-13
-20600 12.1477 1.41443e-09
-20700 7.82887 1.98058e-06
-20800 82.5414 7.41169e-61
-20900 8.42364 7.30318e-07
-21000 105.865 7.57513e-78
-21100 28.2751 2.52362e-21
-21200 9.11313 2.29737e-07
-21300 26.0026 1.14162e-19
-21400 106.458 2.80084e-78
-21500 24.7297 9.656e-19
-21600 49.1589 1.5436e-36
-21700 21.5478 2.00789e-16
-21800 4.59193 0.000451701
-21900 -1.67443 16.588
-22000 9.33139 1.59306e-07
-22100 5.24409 0.000151274
-22200 3.94419 0.00133882
-22300 -1.74219 18.5849
-22400 7.228 5.4265e-06
-22500 9.28775 1.71404e-07
-22600 50.0838 3.27178e-37
-22700 5.13158 0.000182695
-22800 2.31613 0.0205463
-22900 22.2773 5.90624e-17
-23000 -0.458017 2.15605
-23100 26.9823 2.20705e-20
-23200 13.9033 7.44137e-11
-23300 27.8267 5.35455e-21
-23400 18.7829 2.07468e-14
-23500 5.47779 0.000102216
-23600 19.4543 6.72784e-15
-23700 5.97719 4.42293e-05
-23800 9.40497 1.40808e-07
-23900 6.61811 1.50942e-05
-24000 51.4176 3.49218e-38
-24100 20.7717 7.38102e-16
-24200 35.9053 6.97566e-27
-24300 2.28798 0.02154
-24400 8.00446 1.47529e-06
-24500 3.61564 0.00232308
-24600 4.1029 0.00102589
-24700 5.57991 8.61245e-05
-24800 5.7568 6.40127e-05
-24900 -0.853772 4.18755
-25000 46.1455 2.41946e-34
-25100 18.1194 6.31376e-14
-25200 61.2878 2.25312e-45
-25300 11.5301 3.98558e-09
-25400 13.6774 1.08699e-10
-25500 18.7976 2.02401e-14
-25600 13.5632 1.31649e-10
-25700 26.5104 4.87074e-20
-25800 53.5718 9.41429e-40
-25900 132.629 2.40873e-97
-26000 47.7728 1.57875e-35
-26100 50.3768 2.00142e-37
-26200 13.3329 1.93721e-10
-26300 33.3346 5.20329e-25
-26400 55.2836 5.33107e-41
-26500 11.2975 5.88822e-09
-26600 11.0535 8.86529e-09
-26700 25.53 2.52225e-19
-26800 12.0224 1.74517e-09
-26900 31.5131 1.10471e-23
-27000 53.1397 1.94339e-39
-27100 46.2107 2.16896e-34
-27200 48.0289 1.02737e-35
-27300 25.0477 5.66456e-19
-27400 10.5526 2.05387e-08
-27500 6.11751 3.49538e-05
-27600 30.5521 5.53756e-23
-27700 1.83071 0.0463832
-27800 4.69006 0.000383149
-27900 15.6495 3.97735e-12
-28000 316.357 3.45947e-231
-28100 35.8449 7.71888e-27
-28200 22.8233 2.36365e-17
-28300 6.22574 2.91508e-05
-28400 22.912 2.03676e-17
-28500 14.0921 5.42129e-11
-28600 0.858362 0.236972
-28700 31.4268 1.27667e-23
-28800 14.546 2.53195e-11
-28900 -1.24764 8.10746
-29000 18.9166 1.65786e-14
-29100 0.390868 0.51911
-29200 15.1357 9.41664e-12
-29300 10.6484 1.74914e-08
-29400 6.72146 1.26918e-05
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-29800 15.5293 4.86597e-12
-29900 11.622 3.41633e-09
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-30500 97.2162 1.51206e-71
-30600 14.1128 5.23698e-11
-30700 40.1572 5.57368e-30
-30800 76.2306 2.9323e-56
-30900 5.04841 0.000210044
-31000 6.86402 9.99249e-06
-31100 19.3619 7.85562e-15
-31200 83.2135 2.40062e-61
-31300 7.99362 1.50236e-06
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-31500 26.3389 6.49419e-20
-31600 16.5341 9.0186e-13
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-32300 115.505 7.18791e-85
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-32600 13.9325 7.08592e-11
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-33000 -1.2941 8.76455
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-33400 13.5738 1.29324e-10
-33500 76.6277 1.50635e-56
-33600 14.3496 3.51986e-11
-33700 24.7151 9.8954e-19
-33800 7.11739 6.53271e-06
-33900 0.639859 0.341879
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-34100 9.4201 1.37281e-07
-34200 28.9036 8.79376e-22
-34300 107.189 8.21531e-79
-34400 5.54928 9.06644e-05
-34500 13.7013 1.04433e-10
-34600 19.1702 1.08349e-14
-34700 9.13085 2.23008e-07
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-35000 28.9334 8.36534e-22
-35100 124.761 1.2989e-91
-35200 21.1314 4.03725e-16
-35300 3.7393 0.00188789
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-35500 8.2468 9.82505e-07
-35600 18.022 7.43505e-14
-35700 17.2224 2.84299e-13
-35800 -3.07337 173.339
-35900 -0.563421 2.57302
-36000 8.84752 3.58692e-07
-36100 16.4783 9.90486e-13
-36200 11.3316 5.56085e-09
-36300 167.821 5.55964e-123
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-37700 1.08956 0.160794
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-37900 27.7432 6.15929e-21
-38000 33.6749 2.94034e-25
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-38600 34.9968 3.20158e-26
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-39000 2.14138 0.0275448
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-39200 225.999 2.30866e-165
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-39600 9.57858 1.05234e-07
-39700 24.3982 1.68371e-18
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-40300 14.0616 5.70649e-11
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-40800 69.9959 1.02117e-51
-40900 11.9552 1.95342e-09
-41000 4.08442 0.0010582
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-41500 7.50349 3.41844e-06
-41600 32.2381 3.27403e-24
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-42000 29.8666 1.74846e-22
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-48100 7.28169 4.95912e-06
-48200 84.3192 3.75665e-62
-48300 23.2844 1.09061e-17
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-48800 9.16584 2.10298e-07
-48900 6.64605 1.44033e-05
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-461000 12.5118 7.67965e-10
-461100 40.8623 1.70794e-30
-461200 5.66337 7.48731e-05
-461300 5.84489 5.52196e-05
-461400 -1.40163 10.4969
-461500 4.51563 0.00051338
-461600 7.02697 7.60267e-06
-461700 0.614302 0.356854
-461800 5.39616 0.000117215
-461900 1.69686 0.0580586
-462000 92.2954 5.81105e-68
-462100 9.17125 2.08398e-07
-462200 0.222529 0.68848
-462300 -0.325545 1.72645
-462400 -0.487789 2.26645
-462500 4.89988 0.000269474
-462600 4.95681 0.000244931
-462700 0.792763 0.264536
-462800 -2.23926 42.7825
-462900 -1.07654 6.08479
-463000 3.49732 0.00283306
-463100 2.81849 0.00884653
-463200 8.54864 5.9218e-07
-463300 0.933351 0.208963
-463400 5.17905 0.000168713
-463500 18.1537 5.96129e-14
-463600 0.0404989 0.934323
-463700 0.245208 0.662781
-463800 11.9782 1.87959e-09
-463900 87.8111 1.07404e-64
-464000 16.076 1.94481e-12
-464100 94.9053 7.29509e-70
-464200 3.38728 0.00340737
-464300 50.5492 1.49877e-37
-464400 7.16987 5.98227e-06
-464500 25.4563 2.85434e-19
-464600 52.9649 2.60569e-39
-464700 8.68489 4.71192e-07
-464800 -1.07462 6.06521
-464900 3.49512 0.00284355
-465000 18.0238 7.41286e-14
-465100 18.0076 7.61639e-14
-465200 10.5506 2.06094e-08
-465300 67.7493 4.42281e-50
-465400 714.696 0
-465500 12.5573 7.11576e-10
-465600 10.7999 1.35656e-08
-465700 20.9067 5.88562e-16
-465800 21.3363 2.86336e-16
-465900 171.57 1.03195e-125
-466000 6.6538 1.42171e-05
-466100 14.2024 4.50562e-11
-466200 56.0268 1.53233e-41
-466300 24.4849 1.45583e-18
-466400 2.91662 0.00750398
-466500 49.7463 5.7621e-37
-466600 3.02347 0.00627259
-466700 56.1953 1.15506e-41
-466800 9.06784 2.4787e-07
-466900 7.52364 3.30483e-06
-467000 5.56426 8.84148e-05
-467100 2.90766 0.00761753
-467200 97.0416 2.02661e-71
-467300 11.1809 7.15916e-09
-467400 43.4059 2.39607e-32
-467500 72.3782 1.87766e-53
-467600 558.472 0
-467700 41.608 4.88931e-31
-467800 23.6987 5.44348e-18
-467900 28.4572 1.85935e-21
-468000 111.212 9.63963e-82
-468100 48.4955 4.69663e-36
-468200 72.8043 9.18823e-54
-468300 33.8607 2.15293e-25
-468400 16.5375 8.96816e-13
-468500 56.0027 1.59564e-41
-468600 4.12648 0.000986116
-468700 89.97 2.8729e-66
-468800 19.1785 1.0685e-14
-468900 24.0202 3.17461e-18
-469000 22.0598 8.50771e-17
-469100 7.51471 3.35473e-06
-469200 70.2484 6.68643e-52
-469300 16.6168 7.85068e-13
-469400 18.3985 3.95378e-14
-469500 5.80404 5.91353e-05
-469600 -3.91028 705.634
-469700 5.24899 0.000150035
-469800 0.696548 0.310868
-469900 8.38341 7.813e-07
-470000 -2.99782 152.708
-470100 2.5884 0.0130135
-470200 -2.66382 87.2069
-470300 2.86349 0.0082034
-470400 13.7555 9.53471e-11
-470500 3.92965 0.00137187
-470600 -1.53609 13.1527
-470700 -1.34886 9.60776
-470800 27.4957 9.32811e-21
-470900 6.78126 1.14805e-05
-471000 38.2179 1.44174e-28
-471100 12.0341 1.71154e-09
-471200 25.4814 2.73666e-19
-471300 94.243 2.21553e-69
-471400 58.8911 1.25548e-43
-471500 -2.22021 41.4369
-471600 6.7043 1.30624e-05
-471700 6.78523 1.14043e-05
-471800 0.368994 0.53851
-471900 10.6766 1.66836e-08
-472000 4.67233 0.000394716
-472100 30.0165 1.3598e-22
-472200 -3.89736 690.505
-472300 -2.12992 35.6136
-472400 16.6161 7.86056e-13
-472500 32.2789 3.05706e-24
-472600 173.969 1.84723e-127
-472700 10.4369 2.49384e-08
-472800 32.3285 2.81331e-24
-472900 1.88632 0.0422519
-473000 10.3868 2.71271e-08
-473100 4.85615 0.000289981
-473200 12.871 4.20438e-10
-473300 0.412916 0.500261
-473400 4.49271 0.000533499
-473500 4.7547 0.000343779
-473600 0.742863 0.287631
-473700 0.235564 0.673589
-473800 -1.51707 12.7398
-473900 14.503 2.7213e-11
-474000 7.63753 2.73012e-06
-474100 -0.434818 2.07376
-474200 43.0015 4.72138e-32
-474300 11.5245 4.0231e-09
-474400 33.2386 6.11277e-25
-474500 10.2011 3.70381e-08
-474600 5.69647 7.08294e-05
-474700 27.4451 1.01548e-20
-474800 11.7863 2.59337e-09
-474900 8.25764 9.64809e-07
-475000 9.40957 1.39726e-07
-475100 3.75771 0.00183051
-475200 13.6685 1.10331e-10
-475300 10.428 2.53146e-08
-475400 36.6959 1.85192e-27
-475500 22.5316 3.85563e-17
-475600 -0.336623 1.75883
-475700 0.243751 0.664403
-475800 26.0373 1.07699e-19
-475900 68.4732 1.31327e-50
-476000 1.57255 0.071519
-476100 28.075 3.5303e-21
-476200 24.5237 1.36421e-18
-476300 4.57744 0.000462814
-476400 9.72376 8.24898e-08
-476500 4.82912 0.000303434
-476600 -3.80973 596.107
-476700 35.3202 1.86129e-26
-476800 9.65663 9.23212e-08
-476900 18.4581 3.57728e-14
-477000 21.1864 3.68152e-16
-477100 3.18456 0.00478738
-477200 61.2802 2.28223e-45
-477300 52.5094 5.59383e-39
-477400 6.66829 1.38757e-05
-477500 9.50101 1.19857e-07
-477600 112.986 4.9148e-83
-477700 110.592 2.72762e-81
-477800 8.17945 1.10001e-06
-477900 16.0553 2.01347e-12
-478000 59.8209 2.63913e-44
-478100 27.9586 4.29183e-21
-478200 52.6939 4.10507e-39
-478300 49.3602 1.10125e-36
-478400 15.8461 2.86024e-12
-478500 16.5081 9.4219e-13
-478600 6.97695 8.26801e-06
-478700 9.4317 1.34634e-07
-478800 42.6102 9.10195e-32
-478900 4.46148 0.000562189
-479000 28.4678 1.82676e-21
-479100 70.6745 3.27172e-52
-479200 19.7652 3.99356e-15
-479300 73.3567 3.63757e-54
-479400 14.4719 2.86734e-11
-479500 24.4505 1.54234e-18
-479600 8.28986 9.14053e-07
-479700 5.44982 0.000107126
-479800 -2.53344 70.0758
-479900 7.11526 6.55612e-06
-480000 32.4286 2.37841e-24
-480100 8.21877 1.02981e-06
-480200 7.81239 2.0361e-06
-480300 12.8685 4.22185e-10
-480400 -0.361624 1.83416
-480500 -3.45236 327.334
-480600 7.65465 2.65285e-06
-480700 19.5241 5.9841e-15
-480800 327.95 1.24126e-239
-480900 14.0578 5.74225e-11
-481000 0.50166 0.431071
-481100 6.06716 3.80338e-05
-481200 19.1461 1.12807e-14
-481300 4.10682 0.00101917
-481400 16.7248 6.54984e-13
-481500 1.92903 0.0393309
-481600 20.8716 6.24321e-16
-481700 7.89989 1.75815e-06
-481800 20.5911 9.99423e-16
-481900 72.4401 1.6926e-53
-482000 -2.3848 54.6124
-482100 0.286212 0.618727
-482200 4.44703 0.000575981
-482300 3.27215 0.00413327
-482400 9.78167 7.48526e-08
-482500 -0.927028 4.73506
-482600 7.00986 7.82401e-06
-482700 36.9518 1.20569e-27
-482800 20.0333 2.54722e-15
-482900 7.29159 4.87743e-06
-483000 43.2513 3.10531e-32
-483100 18.3032 4.6386e-14
-483200 131.472 1.6765e-96
-483300 134.916 5.19724e-99
-483400 16.8558 5.2578e-13
-483500 -3.00541 154.666
-483600 -0.105257 1.1931
-483700 -1.58696 14.3244
-483800 5.93314 4.76216e-05
-483900 2.88462 0.0079177
-484000 52.5663 5.08526e-39
-484100 48.369 5.80733e-36
-484200 11.9941 1.83004e-09
-484300 35.8336 7.86727e-27
-484400 12.6859 5.7351e-10
-484500 9.60705 1.00327e-07
-484600 4.86599 0.000285238
-484700 7.51275 3.36572e-06
-484800 0.726393 0.295688
-484900 10.8627 1.22096e-08
-485000 44.9326 1.85058e-33
-485100 -1.06921 6.01035
-485200 -2.31557 48.6246
-485300 18.0692 6.86879e-14
-485400 8.4283 7.24638e-07
-485500 12.032 1.71752e-09
-485600 19.9813 2.77922e-15
-485700 1.31545 0.110082
-485800 5.93867 4.71816e-05
-485900 3.84487 0.00158151
-486000 94.6239 1.16954e-69
-486100 0.53629 0.406744
-486200 2.3035 0.0209863
-486300 17.4748 1.86147e-13
-486400 17.5251 1.71085e-13
-486500 1632.46 0
-486600 69.0296 5.16492e-51
-486700 6.26967 2.70796e-05
-486800 78.6925 4.71835e-58
-486900 38.5812 7.8381e-29
-487000 60.0154 1.90447e-44
-487100 55.5366 3.48696e-41
-487200 6.06641 3.80815e-05
-487300 7.03287 7.52783e-06
-487400 2.40688 0.0176453
-487500 -0.165765 1.32056
-487600 73.288 4.08175e-54
-487700 -1.24397 8.05777
-487800 26.0944 9.78651e-20
-487900 37.4598 5.1421e-28
-488000 4.74313 0.000350516
-488100 65.1762 3.31249e-48
-488200 10.1211 4.23603e-08
-488300 204.736 7.13104e-150
-488400 0.350436 0.555537
-488500 -1.32285 9.19756
-488600 -0.696762 3.21796
-488700 -2.36478 52.8088
-488800 7.89477 1.77331e-06
-488900 7.51176 3.37137e-06
-489000 0.793935 0.264016
-489100 4.16393 0.000926065
-489200 9.97273 5.43279e-08
-489300 -0.79396 3.7878
-489400 2.33473 0.0199154
-489500 14.5639 2.45704e-11
-489600 7.57719 3.0209e-06
-489700 1.37851 0.099033
-489800 0.587777 0.37309
-489900 97.8658 5.08589e-72
-490000 3.70321 0.00200572
-490100 6.75613 1.19747e-05
-490200 36.9648 1.17959e-27
-490300 11.9278 2.04544e-09
-490400 3.74166 0.00188043
-490500 4.45392 0.000569366
-490600 16.5817 8.32676e-13
-490700 1.38519 0.0979283
-490800 -1.01531 5.49082
-490900 1.1814 0.137837
-491000 3.03504 0.00615207
-491100 -1.24452 8.06512
-491200 38.8772 4.77074e-29
-491300 -1.62432 15.2506
-491400 13.493 1.48109e-10
-491500 75.5612 9.01257e-56
-491600 42.4177 1.25716e-31
-491700 8.50634 6.35726e-07
-491800 3.23578 0.00439322
-491900 15.5022 5.09183e-12
-492000 2.54254 0.014054
-492100 -0.189354 1.37386
-492200 55.1918 6.21827e-41
-492300 2.21838 0.0242072
-492400 8.78888 3.95768e-07
-492500 17.4247 2.02472e-13
-492600 14.2328 4.28211e-11
-492700 20.5287 1.10963e-15
-492800 28.9384 8.29542e-22
-492900 7.81986 2.01075e-06
-493000 38.2447 1.37837e-28
-493100 17.0109 4.05382e-13
-493200 36.4528 2.78413e-27
-493300 59.1677 7.89421e-44
-493400 375.206 4.66091e-274
-493500 44.9354 1.84211e-33
-493600 27.8859 4.84839e-21
-493700 21.1895 3.66258e-16
-493800 3.55524 0.00257078
-493900 9.43647 1.33562e-07
-494000 78.5035 6.4784e-58
-494100 25.4205 3.03067e-19
-494200 3.17984 0.00482543
-494300 1.18945 0.13599
-494400 -0.824003 3.98357
-494500 3.884 0.00148104
-494600 26.5592 4.48822e-20
-494700 9.93209 5.81612e-08
-494800 21.0784 4.41286e-16
-494900 0.618972 0.354069
-495000 3.51434 0.00275336
-495100 19.9406 2.97575e-15
-495200 8.54208 5.98736e-07
-495300 19.8411 3.51639e-15
-495400 302.945 2.03797e-221
-495500 24.2428 2.18526e-18
-495600 11.6954 3.02054e-09
-495700 11.2004 6.92981e-09
-495800 12.278 1.13681e-09
-495900 11.5818 3.6547e-09
-496000 13.4532 1.58322e-10
-496100 1.23801 0.125352
-496200 3.92722 0.00137748
-496300 5.16645 0.000172317
-496400 33.7943 2.40662e-25
-496500 4.32989 0.000701048
-496600 7.35654 4.37403e-06
-496700 2.60034 0.0127554
-496800 2.53435 0.0142485
-496900 7.19479 5.73736e-06
-497000 36.4838 2.64321e-27
-497100 -1.17686 7.19989
-497200 0.706832 0.305551
-497300 8.11648 1.22257e-06
-497400 23.4284 8.56563e-18
-497500 39.5588 1.52083e-29
-497600 9.84989 6.67591e-08
-497700 26.5058 4.90812e-20
-497800 7.78574 2.12918e-06
-497900 14.971 1.24124e-11
-498000 18.9034 1.69489e-14
-498100 6.20482 3.01919e-05
-498200 56.0288 1.52735e-41
-498300 99.529 3.1239e-73
-498400 24.9032 7.21835e-19
-498500 96.7357 3.38538e-71
-498600 112.631 8.91074e-83
-498700 33.1828 6.71173e-25
-498800 23.8728 4.06464e-18
-498900 -1.57514 14.0431
-499000 -0.323475 1.72047
-499100 1.83674 0.0459163
-499200 42.6435 8.60824e-32
-499300 20.3909 1.39804e-15
-499400 8.89975 3.28608e-07
-499500 8.95449 2.99776e-07
-499600 -4.04423 883.395
-499700 0.315999 0.588572
-499800 25.8385 1.50328e-19
-499900 16.3163 1.29964e-12
-500000 10.327 2.999e-08
diff --git a/examples/USER/fep/CH4-CF4/bar01/in.bar01.lmp b/examples/USER/fep/CH4-CF4/bar01/in.bar01.lmp
index 48c4e35b20..d42a385f3f 100644
--- a/examples/USER/fep/CH4-CF4/bar01/in.bar01.lmp
+++ b/examples/USER/fep/CH4-CF4/bar01/in.bar01.lmp
@@ -16,74 +16,63 @@ pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10
 pair_modify tail yes
 kspace_style pppm 1.0e-4
 
-pair_coeff    1    1  none  # C-CF C-CF
-pair_coeff    1    2  none  # C-CF H-D
-pair_coeff    1    3  none  # C-CF FD-
+pair_coeff    1    1  lj/cut/coul/long    0.0660   3.5000  # C-CF C-CF
+pair_coeff    1    2  lj/cut/coul/long    0.0445   2.9580  # C-CF H-D
+pair_coeff    1    3  lj/cut/coul/long    0.0591   3.2133  # C-CF FD-
 pair_coeff    1    4  lj/cut/coul/long    0.0000   1.8708  # C-CF Hw
 pair_coeff    1    5  lj/cut/coul/long    0.1013   3.3286  # C-CF Ow
-pair_coeff    2    2  none  # H-D H-D
-pair_coeff    2    3  none  # H-D FD-
+pair_coeff    2    2  lj/cut/coul/long    0.0300   2.5000  # H-D H-D
+pair_coeff    2    3  lj/cut/coul/long    0.0399   2.7157  # H-D FD-
 pair_coeff    2    4  lj/cut/coul/long/soft    0.0000   1.5811  1.0  # H-D Hw
 pair_coeff    2    5  lj/cut/coul/long/soft    0.0683   2.8131  1.0  # H-D Ow
-pair_coeff    3    3  none  # FD- FD-
+pair_coeff    3    3  lj/cut/coul/long    0.0530   2.9500  # FD- FD-
 pair_coeff    3    4  lj/cut/coul/long/soft    0.0000   1.7176  0.0  # FD- Hw
 pair_coeff    3    5  lj/cut/coul/long/soft    0.0908   3.0559  0.0  # FD- Ow
 pair_coeff    4    4  lj/cut/coul/long    0.0000   1.0000  # Hw Hw
 pair_coeff    4    5  lj/cut/coul/long    0.0000   1.7792  # Hw Ow
 pair_coeff    5    5  lj/cut/coul/long    0.1554   3.1655  # Ow Ow
 
-variable nsteps equal 500000
-variable nprint equal ${nsteps}/500
-variable ndump equal ${nsteps}/100
-# variable nrestart equal ${nsteps}/10
-
-variable temp equal 300.0
-variable press equal 1.0
+variable TK equal 300.0
+variable PBAR equal 1.0
 
 neighbor 2.0 bin
 
-timestep 2.0
+timestep 1.0
 
-velocity all create ${temp} 12345
+velocity all create ${TK} 12345
 
-thermo_style multi
-thermo ${nprint}
+fix SHAKE all shake 0.0001 20 0 b 3 a 4
 
-fix fSHAKE all shake 0.0001 20 ${nprint} b 3 a 4
+fix NPT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 500
 
-fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500
+thermo_style custom step cpu etotal ke pe evdwl ecoul elong temp press vol density
+thermo 1000
 
 run 200000
+
 reset_timestep 0
+unfix NPT
+fix NVT all nvt temp ${TK} ${TK} 100
 
 variable dlambda equal  1.0
 variable minusdl equal -1.0
-variable dqC equal  0.48*v_dlambda-0.24*(1.0-v_dlambda)
-variable dqH equal  0.06*(1.0-v_dlambda)
+variable dqC equal  (0.48+0.24)*v_dlambda
+variable dqH equal -0.06*v_dlambda
 variable dqF equal -0.12*v_dlambda
 
-compute cFEP all fep ${temp} &
+compute FEP all fep ${TK} &
     pair lj/cut/coul/long/soft lambda 2 4*5 v_minusdl &
     pair lj/cut/coul/long/soft lambda 3 4*5 v_dlambda &
     atom charge 1 v_dqC &
     atom charge 2 v_dqH &
     atom charge 3 v_dqF
 
-fix fFEP all ave/time 1 1 100 c_cFEP[1] c_cFEP[2] file bar01.lmp
+fix FEP all ave/time 1 1 100 c_FEP[1] c_FEP[2] file bar01.fep
 
+dump TRAJ all custom 5000 dump.lammpstrj id mol type element xu yu zu
+dump_modify TRAJ element C H F H O
 
-# compute cRDF all rdf 100 1 1
-# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector
-
-# compute cMSD all msd
-# fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
-
-dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
-dump_modify dCONF element C H F H O
-
-# restart ${nrestart} restart.*.lmp
-
-run ${nsteps}
+run 500000
 
 # write_restart restart.*.lmp
 write_data data.*.lmp
diff --git a/examples/USER/fep/CH4-CF4/bar01/log.bar01 b/examples/USER/fep/CH4-CF4/bar01/log.bar01
new file mode 100644
index 0000000000..5136d3bcd1
--- /dev/null
+++ b/examples/USER/fep/CH4-CF4/bar01/log.bar01
@@ -0,0 +1,978 @@
+LAMMPS (29 Oct 2020)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/lammps/src/comm.cpp:94)
+  using 1 OpenMP thread(s) per MPI task
+# created by fftool
+
+units real
+boundary p p p
+
+atom_style full
+bond_style harmonic
+angle_style harmonic
+special_bonds lj/coul 0.0 0.0 0.5
+
+read_data data.0.lmp
+Reading data file ...
+  orthogonal box = (-13.443762 -13.443762 -13.443762) to (13.443762 13.443762 13.443762)
+  2 by 2 by 3 MPI processor grid
+  reading atoms ...
+  1089 atoms
+  scanning bonds ...
+  1 = max bonds/atom
+  scanning angles ...
+  28 = max angles/atom
+  reading bonds ...
+  728 bonds
+  reading angles ...
+  388 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0.5     
+  special bond factors coul:  0        0        0.5     
+     8 = max # of 1-2 neighbors
+     7 = max # of 1-3 neighbors
+     7 = max # of 1-4 neighbors
+     8 = max # of special neighbors
+  special bonds CPU = 0.001 seconds
+  read_data CPU = 0.014 seconds
+# read_restart restart.*.lmp
+# reset_timestep 0
+
+pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
+pair_modify tail yes
+kspace_style pppm 1.0e-4
+
+pair_coeff    1    1  lj/cut/coul/long    0.0660   3.5000  # C-CF C-CF
+pair_coeff    1    2  lj/cut/coul/long    0.0445   2.9580  # C-CF H-D
+pair_coeff    1    3  lj/cut/coul/long    0.0591   3.2133  # C-CF FD-
+pair_coeff    1    4  lj/cut/coul/long    0.0000   1.8708  # C-CF Hw
+pair_coeff    1    5  lj/cut/coul/long    0.1013   3.3286  # C-CF Ow
+pair_coeff    2    2  lj/cut/coul/long    0.0300   2.5000  # H-D H-D
+pair_coeff    2    3  lj/cut/coul/long    0.0399   2.7157  # H-D FD-
+pair_coeff    2    4  lj/cut/coul/long/soft    0.0000   1.5811  1.0  # H-D Hw
+pair_coeff    2    5  lj/cut/coul/long/soft    0.0683   2.8131  1.0  # H-D Ow
+pair_coeff    3    3  lj/cut/coul/long    0.0530   2.9500  # FD- FD-
+pair_coeff    3    4  lj/cut/coul/long/soft    0.0000   1.7176  0.0  # FD- Hw
+pair_coeff    3    5  lj/cut/coul/long/soft    0.0908   3.0559  0.0  # FD- Ow
+pair_coeff    4    4  lj/cut/coul/long    0.0000   1.0000  # Hw Hw
+pair_coeff    4    5  lj/cut/coul/long    0.0000   1.7792  # Hw Ow
+pair_coeff    5    5  lj/cut/coul/long    0.1554   3.1655  # Ow Ow
+
+variable TK equal 300.0
+variable PBAR equal 1.0
+
+neighbor 2.0 bin
+
+timestep 1.0
+
+velocity all create ${TK} 12345
+velocity all create 300 12345
+
+fix SHAKE all shake 0.0001 20 0 b 3 a 4
+       0 = # of size 2 clusters
+       0 = # of size 3 clusters
+       0 = # of size 4 clusters
+     360 = # of frozen angles
+  find clusters CPU = 0.001 seconds
+
+fix NPT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 500
+fix NPT all npt temp 300 ${TK} 100 iso ${PBAR} ${PBAR} 500
+fix NPT all npt temp 300 300 100 iso ${PBAR} ${PBAR} 500
+fix NPT all npt temp 300 300 100 iso 1 ${PBAR} 500
+fix NPT all npt temp 300 300 100 iso 1 1 500
+
+thermo_style custom step cpu etotal ke pe evdwl ecoul elong temp press vol density
+thermo 1000
+
+run 200000
+PPPM initialization ...
+  using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339)
+  G vector (1/distance) = 0.27021276
+  grid = 15 15 15
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.016910392
+  estimated relative force accuracy = 5.0925143e-05
+  using double precision FFTW3
+  3d grid and FFT values/proc = 2352 450
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12
+  ghost atom cutoff = 12
+  binsize = 6, bins = 5 5 5
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair lj/cut/coul/long, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (2) pair lj/cut/coul/long/soft, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (3) neighbor class addition, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 16.37 | 16.38 | 16.39 Mbytes
+Step CPU TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Volume Density 
+       0            0    798.08888     972.9364   -174.84752    -201.6326    19449.757    -19423.16    448.35165    1094.5342    19438.038   0.56189244 
+    1000    1.6227639   -3135.9243    629.54322   -3765.4676    732.54113     15141.62   -19640.497    290.10811   -234.59752    13323.595   0.81975524 
+    2000    4.3550149   -3333.4048    628.81546   -3962.2203    771.57676    14914.189   -19648.873    289.77274   -306.28703    11774.436   0.92761017 
+    3000    7.2743737   -3309.7195    677.89703   -3987.6166    757.99659    14902.361   -19649.323    312.39067     383.0691    10832.367    1.0082825 
+    4000    10.112018   -3314.5067    641.13741   -3955.6441    769.70713    14921.613   -19647.838    295.45098    510.27803    10888.206    1.0031117 
+    5000    12.706124   -3371.0779    621.77548   -3992.8534    790.65314    14864.613   -19649.217    286.52855    954.94335    10827.277    1.0087566 
+    6000    15.489237   -3353.7143    662.53154   -4016.2459    744.67602    14889.993     -19652.3    305.30989   -422.11945    10980.311   0.99469738 
+    7000    18.236457   -3360.1226    638.50387   -3998.6265    739.96323     14908.61   -19648.408    294.23739   -397.77334     10917.97    1.0003771 
+    8000    21.113473   -3350.5189    659.78194   -4010.3009    763.57322    14874.976   -19650.722    304.04281    58.154192    10905.304    1.0015389 
+    9000    23.987032    -3396.809    626.60232   -4023.4113    776.04899    14849.476    -19650.05    288.75287    263.83864    10861.498    1.0055783 
+   10000    27.076899   -3394.4848    642.63639   -4037.1212     711.4545    14901.365   -19651.143    296.14175    -1267.145    10904.447    1.0016176 
+   11000    30.184956   -3297.1389    686.72595   -3983.8649    753.45058     14907.57   -19646.446    316.45924    441.31675    10709.186    1.0198802 
+   12000    32.719707   -3411.7157    634.98327    -4046.699    757.47342    14841.968   -19647.665    292.61501   -70.867985    10726.666    1.0182182 
+   13000    35.727222   -3374.9645    634.51906   -4009.4836    715.92455    14921.027   -19648.011    292.40109   -665.68165    10807.776    1.0105767 
+   14000    38.770042   -3438.3513    638.93389   -4077.2852    724.17831    14845.131   -19648.377    294.43555   -1171.5416    10807.455    1.0106067 
+   15000     41.35641   -3365.0228    644.87938   -4009.9021    827.30298    14811.105   -19649.786    297.17537     1095.495    10900.078    1.0020191 
+   16000    44.198681   -3365.6605    640.00578   -4005.6663    733.30864    14911.539   -19651.433     294.9295   -893.58882    11099.467   0.98401905 
+   17000    47.004999   -3412.1185     652.8766   -4064.9951    808.29086    14774.583   -19649.833    300.86067    775.16386    10832.393    1.0082802 
+   18000    49.307934   -3413.1241    642.52146   -4055.6455    779.41048    14813.756   -19650.103    296.08878    239.37739    10770.676    1.0140577 
+   19000    52.516104   -3392.8412    652.52618   -4045.3674    780.92671    14821.147   -19649.131    300.69919   -21.897655    10966.136   0.99598314 
+   20000    55.649319   -3330.7426    663.82659   -3994.5692    737.44583    14915.667   -19651.054    305.90668   -465.12194    10903.468    1.0017076 
+   21000    58.277268   -3329.3496    676.78976   -4006.1393    709.91532    14929.303   -19647.492    311.88041   -877.40985     10982.77   0.99447473 
+   22000    60.472235   -3370.5698    636.53863   -4007.1085    773.13288    14865.407    -19649.07    293.33176    563.27108    10931.735   0.99911745 
+   23000    62.767962   -3349.9273    656.01208   -4005.9394    756.49013    14886.996   -19651.417    302.30557    34.763751    10860.428    1.0056774 
+   24000    65.937963   -3325.3063    672.60215   -3997.9084    760.64327    14886.531   -19647.632    309.95067   -164.43976    10936.076   0.99872082 
+   25000    69.103421    -3358.178    677.71691   -4035.8949    755.15482    14857.343   -19650.872    312.30766    -84.92193    10843.837    1.0072161 
+   26000    71.851329    -3347.382     672.1553   -4019.5373    750.87566    14875.682   -19648.128    309.74474   -450.18098    11156.794   0.97896283 
+   27000    74.118636   -3373.0732    664.42954   -4037.5027    805.42361    14801.784   -19647.775    306.18454    615.21813    11013.134   0.99173282 
+   28000     76.02629   -3405.9581    640.38635   -4046.3444    755.70742     14842.59   -19647.534    295.10488   -682.91397    10977.214   0.99497801 
+   29000     77.94268   -3391.7825    660.70223   -4052.4848    741.10988    14850.358   -19646.019     304.4669   -335.54942    10759.014    1.0151568 
+   30000    79.874011   -3420.3523    619.13732   -4039.4897    748.84158    14856.835   -19647.895    285.31283   -555.95656    10817.844    1.0096362 
+   31000    82.529485   -3418.7423    636.16294   -4054.9052    743.02294    14850.469   -19651.029    293.15863   -960.36278    11038.486   0.98945511 
+   32000    85.405709   -3298.6451    710.74972   -4009.3948    713.81064    14923.742   -19648.983    327.52995   -906.58524    10949.584   0.99748877 
+   33000     88.43898   -3345.6779    666.60707    -4012.285    733.59753      14901.4   -19650.877    307.18799   -612.23666    10913.444     1.000792 
+   34000     91.49661   -3398.4259    651.70407     -4050.13    728.38362    14868.157   -19648.637    300.32034   -949.57274    10826.612    1.0088185 
+   35000    94.396664   -3335.5822    679.38748   -4014.9697    748.94256    14883.767   -19650.181     313.0775   -113.94404    10846.052    1.0070104 
+   36000    96.385906    -3444.994    658.12175   -4103.1157    774.99324    14770.478   -19651.116    303.27776    -101.7667    10635.157    1.0269793 
+   37000    98.378928   -3404.8312    649.64154   -4054.4727    876.87186    14716.949   -19649.753    299.36988    2649.1268    10507.427    1.0394635 
+   38000     101.3117   -3344.8928    655.38456   -4000.2773    719.20801    14926.744   -19649.132     302.0164   -504.44754    10717.894    1.0190516 
+   39000    104.48293   -3352.8954    643.29653   -3996.1919    725.72981    14923.677   -19647.526    296.44595   -585.78876    10905.137    1.0015543 
+   40000    107.62957   -3369.9101    637.39998     -4007.31    746.91058    14895.384   -19651.745    293.72869    26.094236    10776.242    1.0135339 
+   41000    110.73764   -3281.4951    648.37198    -3929.867    726.88832     14990.21   -19649.256    298.78484    122.07948    10811.983    1.0101835 
+   42000    113.89317   -3352.4718      637.776   -3990.2478     698.8244    14953.386   -19645.083    293.90197   -323.99367    10553.334    1.0349419 
+   43000    116.98708   -3417.1937    648.96364   -4066.1573    810.87183    14771.133   -19649.478    299.05749    954.79757    10653.129    1.0252468 
+   44000    120.11947    -3399.018    651.38047   -4050.3985    748.86042    14846.364   -19648.669    300.17122    -128.0086    10720.429    1.0188106 
+   45000    123.18405   -3316.4994    663.83111   -3980.3305    730.84729    14933.283   -19646.334    305.90877   -471.03351    10999.966   0.99292005 
+   46000    126.34266   -3379.5773    634.41148   -4013.9888    726.68572    14907.788   -19650.575    292.35152   -362.34441    10704.492    1.0203274 
+   47000    129.39545   -3299.3383    678.74581   -3978.0841    808.75365    14860.115   -19650.314     312.7818    1105.5628    11016.741   0.99140817 
+   48000    132.36242   -3328.0267    663.94989   -3991.9766       738.84    14918.287   -19651.128     305.9635   -149.85725    10954.863   0.99700805 
+   49000     135.4771   -3393.8602    664.10659   -4057.9668      778.728    14808.309   -19648.368    306.03571    367.98933    10714.776    1.0193482 
+   50000    138.67527   -3327.2702    665.60161   -3992.8718    730.52205    14921.662   -19649.656    306.72465   -507.98309    10972.496   0.99540583 
+   51000    141.78402   -3408.9553    647.78836   -4056.7436    800.11595    14792.953   -19651.622     298.5159    733.58442    10770.401    1.0140836 
+   52000    144.97759   -3346.0292    674.59159   -4020.6208     741.7902    14885.791     -19651.2    310.86744   -253.31211    10771.224    1.0140061 
+   53000    148.10596   -3403.6702    647.30126   -4050.9714    702.44537    14892.703   -19650.153    298.29142   -1455.3963    10887.242    1.0032006 
+   54000    151.27561   -3402.2708    635.30832   -4037.5791    784.06045      14824.2   -19649.122     292.7648    456.18379    10895.154     1.002472 
+   55000    154.31059   -3356.8544    658.92367   -4015.7781     763.9178    14867.309   -19649.791     303.6473    383.12741    10764.652    1.0146252 
+   56000    157.35988   -3367.0719    647.68934   -4014.7613    795.24439    14836.387   -19650.473    298.47026    629.99251    10898.792    1.0021374 
+   57000    160.41422    -3331.368     668.9516   -4000.3196    755.42796    14890.939   -19649.119     308.2684    197.64025    10828.027    1.0086867 
+   58000    163.43492   -3419.3941    603.03817   -4022.4323    770.31208    14856.552   -19652.191    277.89397    193.13804    10905.861    1.0014878 
+   59000    166.48169    -3443.906    615.62832   -4059.5343    830.66206    14753.628   -19646.219     283.6958    746.99913    10943.948    0.9980024 
+   60000    169.36167   -3352.4508    639.91257   -3992.3633    756.76722    14897.558   -19648.528    294.88655   -351.80447     11091.83   0.98469655 
+   61000    172.15329   -3332.3304    654.29338   -3986.6238    738.23788    14921.388   -19648.685    301.51356   -412.09881    11155.118   0.97910992 
+   62000    175.18581   -3318.3617    659.16412   -3977.5258    743.21533    14926.246   -19649.542    303.75811   -249.54472    10898.661    1.0021494 
+   63000    178.33253   -3311.1132    642.26966   -3953.3829    723.58338    14967.469   -19647.287    295.97275   -385.33656    10884.406    1.0034619 
+   64000    181.60183   -3383.0314    629.93214   -4012.9636    730.04342    14904.941   -19649.613    290.28733   -969.93156    11056.015    0.9878864 
+   65000    184.69713   -3308.2098    674.52711    -3982.737    747.85911    14913.345   -19646.694    310.83773   -165.84809      11111.7   0.98293571 
+   66000    187.65407   -3364.2868     652.0621   -4016.3489    799.42941    14832.934    -19650.75    300.48533    917.61356    10805.021    1.0108344 
+   67000    190.77911   -3363.9885    638.70705   -4002.6955    761.21697    14884.338   -19650.305    294.33102    635.45937    10546.969    1.0355664 
+   68000    193.86146   -3334.0791    636.44049   -3970.5196    739.73877    14937.166   -19649.614    293.28653    68.912387    10726.537    1.0182304 
+   69000    196.94314   -3418.4919    634.00423   -4052.4961    820.51179    14773.769    -19648.83    292.16385    747.20053    10922.388   0.99997246 
+   70000    199.80403    -3373.947    631.42486   -4005.3719    711.02529    14931.736   -19650.858    290.97521   -1000.4585    11049.818   0.98844045 
+   71000    202.92351   -3343.3809    681.76184   -4025.1427    710.22237    14909.644    -19648.07    314.17166   -1169.1237    10925.148   0.99971979 
+   72000    206.16718   -3370.6387     671.8063    -4042.445    809.06517    14794.279   -19647.383    309.58392    1029.3304    10718.336    1.0190096 
+   73000    209.25575   -3363.0344    648.99348   -4012.0279    752.87791    14883.425   -19650.369    299.07124   -86.557401    10803.898    1.0109394 
+   74000    212.34845   -3344.0362    656.35024   -4000.3864    765.46402    14883.809   -19650.893    302.46141    811.73493    10654.411    1.0251235 
+   75000    215.42493   -3441.0221    643.37193    -4084.394    747.00535    14815.788   -19648.971     296.4807   -687.99101    10758.163    1.0152371 
+   76000    218.18937   -3368.2667    659.91054   -4028.1772    714.27352    14902.671   -19647.297    304.10208   -1093.9805    10977.453   0.99495638 
+   77000    220.42222   -3358.7851    646.86982   -4005.6549    760.48103    14880.703   -19648.521    298.09261   -42.803257    11010.743   0.99194822 
+   78000    222.87324   -3405.3542    646.26899   -4051.6232    751.04556    14847.343   -19651.631    297.81573     -366.845    10836.053    1.0079396 
+   79000    225.85253    -3334.737    652.95347   -3987.6905    773.64001    14886.896    -19649.86     300.8961    739.14565    10643.412    1.0261828 
+   80000    228.94092   -3364.4996    635.46853   -3999.9681    746.74747    14902.651   -19651.381    292.83863     27.34912    10632.941    1.0271934 
+   81000    232.12064   -3336.9105    626.37349    -3963.284    718.41756    14965.831   -19649.999    288.64743   -482.82365    10903.607    1.0016949 
+   82000    235.20638   -3294.8229    639.79024   -3934.6131    765.39251    14946.022   -19647.838    294.83018    937.00266    10804.659    1.0108683 
+   83000    238.13385   -3353.1695    650.04806   -4003.2176    770.82681    14873.109   -19648.497    299.55722    723.14608    10699.458    1.0208075 
+   84000    241.13583   -3401.9404    636.42544   -4038.3659     756.6727    14852.968   -19650.268     293.2796    42.460588     10803.51    1.0109758 
+   85000    243.33306    -3367.905     640.1287   -4008.0337    734.92136    14906.233   -19651.455    294.98614     83.80666    10584.659    1.0318789 
+   86000    245.97371   -3392.4387     646.2809   -4038.7196     806.8106     14801.83   -19649.186    297.82122    438.85782    11015.687   0.99150301 
+   87000    248.12829   -3384.7716    651.77287   -4036.5445    813.19595    14799.513    -19650.99    300.35205    798.80286    10880.565    1.0038162 
+   88000     250.0307   -3377.3051    657.90541   -4035.2105    821.94479    14791.328   -19650.478    303.17806    901.78308    10815.707    1.0098357 
+   89000    251.99639   -3342.4027    670.73846   -4013.1412    804.18895    14822.309   -19644.383    309.09183    1284.3841     10671.02    1.0235279 
+   90000    254.19997   -3420.2163    615.64957   -4035.8659    754.92363    14856.769   -19652.088    283.70559   -269.37533    10945.889   0.99782546 
+   91000    256.93525   -3328.1675    659.51188   -3987.6793    795.80348    14860.244   -19647.865    303.91836    215.60569     11260.45   0.96995114 
+   92000    259.66669   -3358.2213    656.90946   -4015.1307    801.52461    14825.995   -19648.965    302.71911    793.31406    10837.102    1.0078421 
+   93000    262.49811   -3373.1305    631.19068   -4004.3212    743.90076    14898.618   -19650.669     290.8673   -244.18726    10934.883   0.99882981 
+   94000    265.27422   -3417.4348    620.68383   -4038.1186    729.51892    14876.758   -19648.529     286.0255    -988.8428    10948.711   0.99756826 
+   95000    268.02755   -3360.5218    637.85203   -3998.3738    720.68596    14925.393   -19650.463      293.937     14.71448    10617.634    1.0286742 
+   96000    271.08994   -3314.0216    657.16917   -3971.1908    736.14127    14936.736   -19647.832    302.83879    254.74282    10664.142    1.0241881 
+   97000    274.29641   -3347.2386    654.74153   -4001.9801    737.48065    14906.209   -19650.784    301.72007   -392.11361    10859.047    1.0058053 
+   98000     277.5295   -3399.6443    645.62027   -4045.2646    805.86756    14795.989   -19650.991    297.51679    622.88014    10815.931    1.0098148 
+   99000    280.69542   -3409.0821    632.97743   -4042.0595    764.60187    14841.751   -19652.313    291.69067   -26.842273    10728.354     1.018058 
+  100000     283.8378   -3339.8374    658.30631   -3998.1437    761.06109    14888.636   -19652.093    303.36281   -6.0703178    11090.189   0.98484226 
+  101000    286.87721   -3362.1186    661.94979   -4024.0684    742.99972     14878.86   -19649.336    305.04181   -563.29767    11014.995   0.99156528 
+  102000    290.07789   -3386.5733    606.90665     -3993.48    772.90614     14877.66   -19648.487    279.67666    364.80743    10858.193    1.0058843 
+  103000    293.29033   -3324.9554    659.76653   -3984.7219    769.15339    14889.287   -19646.675    304.03571    513.48317     10953.61   0.99712208 
+  104000     296.5465   -3397.1866    620.62139    -4017.808     795.9375    14828.662   -19647.968    285.99672     907.0442    10837.588    1.0077968 
+  105000     299.6883   -3382.4995    648.25877   -4030.7583    797.25655    14816.713   -19649.467    298.73267    412.87326    10959.672   0.99657057 
+  106000     302.8692   -3333.7645    678.18678   -4011.9513    751.75647    14880.712   -19650.503    312.52419   -346.13564    11128.759   0.98142904 
+  107000     305.9912   -3354.9009    648.70234   -4003.6033    814.22481    14828.018   -19651.832    298.93708    1326.7249    10804.094    1.0109212 
+  108000     309.1072   -3323.7826    676.27053   -4000.0531    757.66342    14883.633    -19647.48    311.64114   -14.394857    10890.887    1.0028648 
+  109000    312.30662   -3355.5416    654.20276   -4009.7444    784.10263     14849.23   -19649.707     301.4718    1187.0686    10639.679    1.0265429 
+  110000    315.47373   -3380.3752    631.31939   -4011.6946    745.60134    14883.493   -19646.482    290.92661   -48.374809    10795.436    1.0117319 
+  111000    318.59032   -3401.8334    638.94498   -4040.7784    766.96923    14836.431   -19649.555    294.44066   -354.50407    11003.022   0.99264426 
+  112000    321.59996   -3413.5057    662.60937   -4076.1151    819.41803    14749.595   -19649.635    305.34576    659.18933    10854.637    1.0062139 
+  113000    324.67915   -3370.1107    632.33094   -4002.4416    772.99396    14868.719   -19650.231    291.39276    515.02396    10717.486    1.0190904 
+  114000    327.87951   -3354.0328    673.83429   -4027.8671    812.63712    14801.595   -19648.243    310.51846    985.88879    10790.828     1.012164 
+  115000    331.09494   -3270.8582    652.33372    -3923.192    709.91663    15011.308    -19648.42     300.6105   -514.77178     11022.22   0.99091535 
+  116000    334.36494   -3326.0255    649.26272   -3975.2882    765.32922    14904.188   -19650.521    299.19531    89.704998    11030.013   0.99021519 
+  117000    337.60043   -3314.6976    690.48407   -4005.1817    739.31178    14898.625   -19648.293    318.19107   -706.01302    11136.645   0.98073407 
+  118000    340.73023   -3395.3039    646.25987   -4041.5638    782.89725    14821.981   -19650.706    297.81153    469.89183    10725.427    1.0183358 
+  119000    343.85716   -3352.8785     648.9704   -4001.8489    743.77601    14896.931   -19649.255    299.06061   -72.754473    10827.626    1.0087241 
+  120000    347.02799    -3376.287    646.47293   -4022.7599    780.16074     14841.24   -19649.425    297.90972    677.92401    10559.084    1.0343783 
+  121000    350.14087   -3334.2648    653.54886   -3987.8137    807.03694    14847.086   -19647.143    301.17047    1231.7405    10834.347    1.0080983 
+  122000     353.2703   -3392.1736    659.25807   -4051.4317    790.08415    14802.976   -19648.342     303.8014    608.48434    10755.876     1.015453 
+  123000    356.50134   -3351.3844    661.13084   -4012.5152    765.68373     14865.89   -19647.859    304.66442    455.96449    10769.393    1.0141785 
+  124000    359.75143   -3399.7389    645.59268   -4045.3316    838.17932    14758.228   -19646.284    297.50407    1366.4127    10766.994    1.0144045 
+  125000    362.99561   -3377.9557    642.40716   -4020.3629    764.85444     14856.98   -19648.707    296.03611    50.832713    10833.286     1.008197 
+  126000    366.34009   -3430.9334    620.76964    -4051.703    819.17048    14776.823    -19651.21    286.06504    786.80724    10959.845   0.99655482 
+  127000    369.65576   -3304.0337    657.36979   -3961.4035    722.09865    14961.098   -19650.383    302.93124   -617.63058    11002.927   0.99265288 
+  128000    372.89106   -3350.4912    650.11432   -4000.6055    730.81891    14911.363   -19647.549    299.58775   -345.07238    10848.892    1.0067467 
+  129000     375.9395   -3352.3377    659.05496   -4011.3927     801.5679    14827.902   -19648.553     303.7078    1024.8803    10761.064    1.0149634 
+  130000    379.05924   -3331.3316    646.16758   -3977.4992    702.45572    14961.396   -19648.868      297.769   -813.36433    10734.344    1.0174899 
+  131000    382.24409   -3378.3014    654.56592   -4032.8673    783.17916    14827.183   -19646.825    301.63915    314.88338    10797.279    1.0115592 
+  132000    385.44093   -3294.3184    685.17163   -3979.4901    648.96238    15017.565   -19650.224    315.74297   -2184.2676    11184.021   0.97657963 
+  133000    388.68642   -3343.5645    683.09706   -4026.6615     735.6572    14883.576     -19651.4    314.78696   -1185.4466    10996.315   0.99324975 
+  134000    391.61811   -3362.5165    663.41639   -4025.9329    723.85251    14894.769   -19650.647    305.71765   -1275.2595     11191.14   0.97595841 
+  135000    394.67542   -3415.5801    631.64607   -4047.2262     737.9634    14860.936   -19650.533    291.07715   -1173.4651    10946.547   0.99776548 
+  136000    397.86076   -3387.9696    642.28653   -4030.2562    803.92941    14810.291   -19649.027    295.98052     558.5236    10880.977    1.0037781 
+  137000    400.95476   -3306.5591    669.23431   -3975.7934    765.46865    14899.052   -19648.694    308.39869   -144.69146    11093.497   0.98454859 
+  138000     404.0148   -3436.8724    604.66442   -4041.5368     827.0866    14774.497   -19649.223    278.64338    1039.4942    10877.528    1.0040964 
+  139000    406.90658   -3316.7286    642.07761   -3958.8062    770.14988    14910.151   -19647.123    295.88425    586.61636    10830.229    1.0084817 
+  140000      410.139   -3435.4909    646.60473   -4082.0956    742.88993    14819.762   -19649.242    297.97045    -924.6196    10763.567    1.0147274 
+  141000    412.97397   -3349.8621    665.88867   -4015.7508     824.0151    14802.572    -19649.88    306.85693    1437.0343    10815.766    1.0098301 
+  142000    415.69334   -3389.4803    656.80813   -4046.2884     815.9995    14783.418   -19649.538    302.67241    618.52893    10888.803    1.0030567 
+  143000    418.35581   -3353.9126    657.39556   -4011.3081    754.07514    14876.046   -19648.455    302.94312   -761.67008    11210.215   0.97429771 
+  144000    421.09581   -3399.1395    648.34596   -4047.4854     757.3745     14842.47   -19650.302    298.77285   -290.76144    10918.994    1.0002832 
+  145000    423.89736   -3321.4046    672.82697   -3994.2315    727.01005    14923.103   -19648.023    310.05426   -94.548607    10776.144    1.0135431 
+  146000    426.88246   -3334.4314    646.05182   -3980.4832    718.68787    14945.962   -19650.513    297.71566   -765.92932    10954.651   0.99702734 
+  147000    429.03205   -3354.2563    655.47531   -4009.7316    732.63749    14902.593   -19649.108    302.05822    -430.8045    10725.851    1.0182956 
+  148000    431.18588   -3337.8871    654.61295      -3992.5    769.42856    14880.899   -19650.086    301.66082     755.7811    10683.384    1.0223434 
+  149000    434.07276    -3376.242    641.83503   -4018.0771    774.77423    14853.885   -19649.601    295.77246    361.77483    10814.831    1.0099174 
+  150000    437.03956   -3361.8006    636.53661   -3998.3372    794.62666    14850.839   -19648.304    293.33083    621.45504    10840.943    1.0074849 
+  151000    439.38767   -3385.8031     660.1222   -4045.9253    787.26849    14814.229   -19650.391    304.19961    540.19133    10758.994    1.0151587 
+  152000    442.26277   -3343.2856     669.2682   -4012.5538    753.90842    14877.678   -19648.544     308.4143   -75.500409     10842.74     1.007318 
+  153000    445.11162   -3302.9056     655.9137   -3958.8193    727.60445    14959.349   -19649.544    302.26024   -542.06617    11257.085   0.97024109 
+  154000    447.79634   -3364.4801    640.01767   -4004.4977    786.40365    14853.443   -19648.083    294.93498    167.89008    11070.961   0.98655272 
+  155000    450.80494   -3381.1697    648.14661   -4029.3163    745.34994    14870.872   -19649.681    298.68099   -484.22067    10953.454   0.99713629 
+  156000    453.78255   -3355.8323    690.06687   -4045.8991    801.03438    14796.077   -19647.031    317.99881    646.55058    10808.799     1.010481 
+  157000    456.74023   -3358.0471    624.66039   -3982.7075    751.73555    14908.971   -19646.858    287.85799    -171.8557    10800.265    1.0112796 
+  158000    459.95793   -3361.8345    615.05113   -3976.8857    756.69986    14910.547   -19648.063    283.42982    565.78305    10581.632    1.0321741 
+  159000    463.07595   -3354.6895    650.23744   -4004.9269    814.77489    14825.419   -19649.058    299.64448    1870.0288    10539.543    1.0362961 
+  160000    465.61057   -3387.3316    642.27094   -4029.6026    756.42682    14859.059    -19648.66    295.97334   -306.78395    10898.921    1.0021255 
+  161000    468.44261   -3343.0814    653.61712   -3996.6986    800.28065    14847.812   -19647.964    301.20192    595.15208    11010.736   0.99194886 
+  162000     470.7058   -3324.2673    657.09555   -3981.3628    792.19065    14870.232    -19648.33    302.80486    1199.9282    10744.365     1.016541 
+  163000    473.09732   -3342.7775    679.83215   -4022.6096    727.18841    14897.208   -19650.549    313.28241   -997.06935    11210.914   0.97423699 
+  164000    475.81005   -3379.4848    625.20354   -4004.6883    757.14884    14881.551   -19648.134    288.10828   -76.040761    11090.621    0.9848039 
+  165000    478.15052   -3386.1281    628.34429   -4014.4724    734.93844    14895.393   -19648.215    289.55562   -464.67688     11010.29   0.99198902 
+  166000     480.8469   -3424.9866    658.25206   -4083.2387    818.88571    14746.189   -19651.579    303.33781    614.68026    10849.995    1.0066444 
+  167000    483.26895   -3302.9751    671.15602   -3974.1311    685.34376    14987.713   -19650.202    309.28425   -1418.9099    11021.782   0.99095467 
+  168000      485.209   -3327.7241    643.48556   -3971.2097     721.1792    14953.493   -19648.175    296.53306   -446.08256    10937.132   0.99862443 
+  169000    487.10676   -3431.0038    640.85754   -4071.8613    803.41985    14771.642   -19650.096    295.32201    376.19715    10859.958    1.0057209 
+  170000    489.25367   -3392.2951    632.96022   -4025.2553    780.55886    14838.676   -19647.453    291.68274    56.696342    10877.572    1.0040923 
+  171000    492.07922   -3345.5847    636.41469   -3981.9994    714.60203    14949.089    -19649.18    293.27464   -1535.0279    11266.565   0.96942474 
+  172000    494.84722   -3412.7904    624.36129   -4037.1517    797.10144    14813.176   -19649.883    287.72016    770.10845     10813.91    1.0100035 
+  173000    497.32327   -3332.2803    635.28695   -3967.5672    704.08272    14974.011   -19650.007    292.75495   -1081.8724    11342.367   0.96294601 
+  174000    499.19226   -3372.3767    600.06605   -3972.4427     711.3376    14958.707   -19647.835    276.52435   -963.09077     11005.88   0.99238652 
+  175000    501.11676   -3378.6046    669.43573   -4048.0404    769.70451    14830.409   -19650.915     308.4915   -171.35864    10854.568    1.0062203 
+  176000    503.01936   -3394.9346    634.14852   -4029.0831    693.23185    14923.391   -19648.477    292.23034   -1420.7325    10872.075       1.0046 
+  177000    505.06396   -3411.4372    652.44563   -4063.8828    816.49405    14765.108   -19649.331    300.66207    808.65833    10842.157    1.0073721 
+  178000    508.26742   -3366.5327    658.07457   -4024.6072    737.87074    14884.423   -19650.094    303.25602   -491.38544     11016.79   0.99140371 
+  179000    511.57476   -3434.1251    629.75987    -4063.885      773.094    14804.889   -19647.271    290.20795   -650.98858    10960.219   0.99652083 
+  180000    514.70512   -3383.3969    679.47789   -4062.8748    791.28905    14794.776   -19652.651    313.11917    390.13227    10803.493    1.0109774 
+  181000    517.97242    -3388.246    636.14319   -4024.3892    823.56405    14798.147   -19650.585    293.14953    1415.4269    10861.759    1.0055541 
+  182000    521.23139   -3408.0717    650.85109   -4058.9228    787.82137    14799.668   -19650.028    299.92727   -53.738357    10976.988   0.99499849 
+  183000    524.54272   -3340.7676    643.08656   -3983.8542     743.8686     14917.46   -19648.747     296.3492   -242.82649    11011.924   0.99184185 
+  184000    527.74844   -3433.1964    607.55441   -4040.7509    760.56557    14846.307    -19651.15    279.97516   -197.28739    10818.803    1.0095467 
+  185000    530.94582   -3401.7191    644.98431   -4046.7034    753.52973    14846.192   -19648.963    297.22372    13.718959    10734.268    1.0174971 
+  186000    534.12608    -3423.214    645.14548   -4068.3595    824.69067    14753.103   -19649.007      297.298    897.60049    10756.426    1.0154011 
+  187000    537.23581   -3344.7412    649.84528   -3994.5864     752.1529     14901.88   -19652.455    299.46377   -316.55785    10904.143    1.0016456 
+  188000    539.86768   -3324.6336    669.85221   -3994.4858    782.33881    14869.239   -19648.467    308.68343     344.3233    10934.187   0.99889334 
+  189000    542.81487    -3337.352    659.23929   -3996.5913    737.23792    14910.279   -19647.745    303.79275   -427.15321    11004.478   0.99251298 
+  190000    545.85026   -3408.1123    677.18274    -4085.295    814.76646    14747.084   -19649.094     312.0615    265.85399    10972.917   0.99536771 
+  191000    548.22635   -3374.5792    652.43146   -4027.0106    798.72937    14819.149   -19648.559    300.65554    589.27577    10894.944    1.0024913 
+  192000    550.15801   -3380.4072    663.81497   -4044.2222    764.97864    14837.259   -19648.504    305.90133    24.769315     10859.15    1.0057958 
+  193000    552.10156   -3333.7718    665.59132   -3999.3631     777.8822    14869.312   -19650.441    306.71991    341.07365    10920.172    1.0001753 
+  194000    554.11349   -3353.0683    659.14773   -4012.2161    728.41507    14904.858   -19649.309    303.75055   -526.17181    10900.056    1.0020212 
+  195000     556.0744   -3353.3614    680.88951   -4034.2509    733.19005    14881.482   -19651.024    313.76967   -818.00122    10917.711    1.0004008 
+  196000    558.79417   -3344.6073    652.72643   -3997.3337    746.06025    14902.023   -19648.103    300.79147    -542.4291    10965.793   0.99601433 
+  197000    561.88103   -3361.3955    649.81715   -4011.2127    778.20383    14857.622   -19650.459    299.45081    758.15369    10855.892    1.0060976 
+  198000    564.71123   -3375.0547    639.90978   -4014.9644    769.46044    14864.345   -19651.635    294.88526    541.36956    10764.059    1.0146811 
+  199000    566.62662   -3340.6462    680.56676   -4021.2129    742.41536    14883.325   -19650.541    313.62094   -242.81889    10781.093    1.0130778 
+  200000     568.5192   -3392.5132    655.59989   -4048.1131    788.37821    14810.426    -19650.31    302.11563    452.50967    10884.769    1.0034285 
+Loop time of 568.519 on 12 procs for 200000 steps with 1089 atoms
+
+Performance: 30.395 ns/day, 0.790 hours/ns, 351.791 timesteps/s
+93.1% CPU use with 12 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 225.29     | 244.44     | 283.93     | 111.9 | 43.00
+Bond    | 0.13517    | 0.2753     | 1.2102     |  54.4 |  0.05
+Kspace  | 121.44     | 161.43     | 181.09     | 137.9 | 28.40
+Neigh   | 20.445     | 20.505     | 20.539     |   0.7 |  3.61
+Comm    | 53.62      | 59.557     | 62.217     |  42.3 | 10.48
+Output  | 0.012041   | 0.012435   | 0.016413   |   1.1 |  0.00
+Modify  | 57.983     | 65.646     | 81.081     | 108.2 | 11.55
+Other   |            | 16.66      |            |       |  2.93
+
+Nlocal:        90.7500 ave         101 max          83 min
+Histogram: 3 1 1 2 0 1 0 1 1 2
+Nghost:        3759.42 ave        3809 max        3712 min
+Histogram: 2 0 0 3 2 1 1 0 2 1
+Neighs:        32260.6 ave       36917 max       28405 min
+Histogram: 1 1 2 4 0 0 1 1 0 2
+
+Total # of neighbors = 387127
+Ave neighs/atom = 355.48852
+Ave special neighs/atom = 2.0495868
+Neighbor list builds = 8468
+Dangerous builds = 4
+
+reset_timestep 0
+unfix NPT
+fix NVT all nvt temp ${TK} ${TK} 100
+fix NVT all nvt temp 300 ${TK} 100
+fix NVT all nvt temp 300 300 100
+
+variable dlambda equal  1.0
+variable minusdl equal -1.0
+variable dqC equal  (0.48+0.24)*v_dlambda
+variable dqH equal -0.06*v_dlambda
+variable dqF equal -0.12*v_dlambda
+
+compute FEP all fep ${TK}     pair lj/cut/coul/long/soft lambda 2 4*5 v_minusdl     pair lj/cut/coul/long/soft lambda 3 4*5 v_dlambda     atom charge 1 v_dqC     atom charge 2 v_dqH     atom charge 3 v_dqF
+compute FEP all fep 300     pair lj/cut/coul/long/soft lambda 2 4*5 v_minusdl     pair lj/cut/coul/long/soft lambda 3 4*5 v_dlambda     atom charge 1 v_dqC     atom charge 2 v_dqH     atom charge 3 v_dqF
+
+fix FEP all ave/time 1 1 100 c_FEP[1] c_FEP[2] file bar01.fep
+
+dump TRAJ all custom 5000 dump.lammpstrj id mol type element xu yu zu
+dump_modify TRAJ element C H F H O
+
+run 500000
+PPPM initialization ...
+  using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339)
+  G vector (1/distance) = 0.26771633
+  grid = 12 12 12
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.025848288
+  estimated relative force accuracy = 7.7841351e-05
+  using double precision FFTW3
+  3d grid and FFT values/proc = 1859 144
+FEP settings ...
+  temperature = 300.000000
+  tail no
+  lj/cut/coul/long/soft lambda 2-2 4-5
+  lj/cut/coul/long/soft lambda 3-3 4-5
+  1-1 charge
+  2-2 charge
+  3-3 charge
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12
+  ghost atom cutoff = 12
+  binsize = 6, bins = 4 4 4
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair lj/cut/coul/long, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (2) pair lj/cut/coul/long/soft, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (3) neighbor class addition, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 17.62 | 17.63 | 17.63 Mbytes
+Step CPU TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Volume Density 
+       0            0   -3392.5233    655.59989   -4048.1232    788.37821    14629.081   -19468.975    302.11563    66.207268    10884.769    1.0034285 
+    1000    1.6811173   -3299.5075    692.20562   -3991.7131    778.25752    14691.657   -19467.153     318.9844    531.54794    10884.769    1.0034285 
+    2000    3.4266793   -3345.8401    672.15357   -4017.9937    754.89913     14692.39   -19468.044    309.74395   -147.16589    10884.769    1.0034285 
+    3000    5.6563153   -3347.3876    680.24737    -4027.635    801.32207    14634.959   -19469.614    313.47376    608.24729    10884.769    1.0034285 
+    4000    8.3285509   -3422.8843    642.07627   -4064.9605    749.54977    14646.739   -19465.434    295.88363    -798.2545    10884.769    1.0034285 
+    5000    11.003447   -3395.7269    651.90953   -4047.6364    794.41883    14625.696   -19470.699    300.41502    424.90838    10884.769    1.0034285 
+    6000    13.554516   -3379.3207    658.82739   -4038.1481    774.56484    14650.196   -19467.307    303.60294    264.50083    10884.769    1.0034285 
+    7000     16.06654   -3328.1712    672.06632   -4000.2376    770.43733    14691.469   -19467.518    309.70374    374.91512    10884.769    1.0034285 
+    8000    18.586977   -3346.4967    669.43289   -4015.9296    713.43009    14734.686   -19468.413    308.49019   -994.22271    10884.769    1.0034285 
+    9000    21.139807   -3421.4727    630.54971   -4052.0224     736.3754     14677.94   -19470.208    290.57192   -796.49483    10884.769    1.0034285 
+   10000    23.693652   -3358.3053    637.70114   -3996.0064    727.79701    14741.394   -19469.333    293.86747   -489.17242    10884.769    1.0034285 
+   11000    26.356224   -3382.4087    618.63949   -4001.0482    741.78751    14716.947   -19465.321    285.08342    -330.3192    10884.769    1.0034285 
+   12000    29.112214   -3334.5468    638.43918    -3972.986    747.02393    14738.603   -19465.776    294.20758   -68.170368    10884.769    1.0034285 
+   13000    31.812909   -3371.0486    647.96184   -4019.0104    765.94159    14678.816   -19469.352    298.59584   -97.249564    10884.769    1.0034285 
+   14000    34.538916   -3297.7217    678.51414   -3976.2359    668.98723    14819.716   -19468.779    312.67505   -1268.1136    10884.769    1.0034285 
+   15000    37.266623    -3373.087    639.38201    -4012.469    767.32979    14680.789   -19468.002    294.64205    171.53467    10884.769    1.0034285 
+   16000    40.009645   -3402.4215    652.00299   -4054.4245    771.91001    14636.237   -19469.143    300.45809   -197.81675    10884.769    1.0034285 
+   17000    42.748199   -3354.9429    642.32354   -3997.2664    782.37106    14681.343   -19466.539    295.99758    514.80071    10884.769    1.0034285 
+   18000    45.577128   -3344.8765    654.36132   -3999.2378    753.06347    14710.625   -19468.472    301.54486    26.607457    10884.769    1.0034285 
+   19000     48.37701   -3369.9861    651.23758   -4021.2236    682.11084    14757.597   -19469.739    300.10537   -1381.4838    10884.769    1.0034285 
+   20000    51.238304     -3372.16    644.79106   -4016.9511    761.96533    14683.158   -19468.941    297.13467    33.694074    10884.769    1.0034285 
+   21000    54.015707   -3391.5503    634.23099   -4025.7813    728.48913    14708.684    -19469.76    292.26834   -694.66683    10884.769    1.0034285 
+   22000    56.748778    -3332.257    649.13725   -3981.3943    739.20186     14741.91   -19467.548    299.13749   0.53749352    10884.769    1.0034285 
+   23000    59.447737   -3334.7011    648.36185    -3983.063    763.34358    14713.701   -19466.712    298.78017    351.84157    10884.769    1.0034285 
+   24000    62.111912   -3311.1433    671.52415   -3982.6675     741.0101    14733.039   -19466.072     309.4539   -399.81499    10884.769    1.0034285 
+   25000    64.685375   -3386.7822    632.09186   -4018.8741    740.02281    14704.199   -19470.911    291.28258   -1002.7393    10884.769    1.0034285 
+   26000    67.048266   -3430.0077    621.11236     -4051.12    816.18615    14595.604   -19467.786    286.22297    850.44682    10884.769    1.0034285 
+   27000      69.2054   -3417.9883    652.66224   -4070.6505    746.17234    14644.289   -19468.924    300.76189   -501.95941    10884.769    1.0034285 
+   28000    71.879128    -3352.973    634.50476   -3987.4777    792.88584    14678.588   -19466.619     292.3945    529.47638    10884.769    1.0034285 
+   29000    74.522808   -3418.1756    641.58878   -4059.7643     821.6061    14579.297   -19465.982    295.65899    805.47244    10884.769    1.0034285 
+   30000    77.171838   -3343.4995    663.09171   -4006.5912    753.23767    14701.935    -19467.09    305.56803    157.34857    10884.769    1.0034285 
+   31000    79.798534   -3362.1992    607.29189   -3969.4911    719.52107    14770.077   -19466.154    279.85418   -872.39699    10884.769    1.0034285 
+   32000    82.481369   -3377.2456    642.72578   -4019.9714    777.98481    14664.043   -19467.043    296.18294    70.648441    10884.769    1.0034285 
+   33000    85.125024   -3374.4755    677.62709   -4052.1026    776.50672    14634.382    -19467.03    312.26627   -118.61804    10884.769    1.0034285 
+   34000    87.693977   -3391.7554     630.0941   -4021.8495    793.58227    14647.164   -19468.672    290.36197     336.4751    10884.769    1.0034285 
+   35000    89.550172   -3363.8961    653.24835   -4017.1445    783.07559    14658.706   -19466.708    301.03198    831.25835    10884.769    1.0034285 
+   36000    92.042449    -3378.157    630.28905   -4008.4461    749.13541    14702.888   -19465.523    290.45181   -435.24553    10884.769    1.0034285 
+   37000    94.675515   -3396.8788    636.51966   -4033.3984    786.47438     14640.41   -19466.285    293.32302    180.31598    10884.769    1.0034285 
+   38000    97.317783   -3369.1654    656.56119   -4025.7265     820.3147    14615.021   -19466.701    302.55862    848.43605    10884.769    1.0034285 
+   39000    99.949448   -3377.1989    661.29735   -4038.4963    780.48734    14642.238   -19468.079    304.74115    255.92285    10884.769    1.0034285 
+   40000    102.60942   -3390.9886    647.44653   -4038.4351    757.42692    14668.825   -19468.007    298.35837   -475.42316    10884.769    1.0034285 
+   41000    105.28411   -3350.2253    658.81357   -4009.0389    730.42814    14719.114   -19464.283    303.59657   -903.03585    10884.769    1.0034285 
+   42000    107.89321   -3355.1829    634.64919   -3989.8321    717.07127    14753.812   -19467.937    292.46106   -820.68512    10884.769    1.0034285 
+   43000     110.2896   -3373.1254    662.48847   -4035.6139    797.42473    14630.014   -19469.184    305.29005     732.6283    10884.769    1.0034285 
+   44000    112.96943   -3342.8197    643.15451   -3985.9742    762.76344    14711.295   -19467.518    296.38051    252.72321    10884.769    1.0034285 
+   45000    115.66085   -3392.7496    643.46918   -4036.2187    795.50991      14628.5   -19466.034    296.52551    460.31078    10884.769    1.0034285 
+   46000    118.28419   -3345.3294    647.45671   -3992.7862    751.60875    14720.847   -19469.691    298.36306   -67.285324    10884.769    1.0034285 
+   47000    120.92672   -3374.6939    650.82643   -4025.5203    803.91747    14632.871   -19469.068     299.9159    885.67175    10884.769    1.0034285 
+   48000    123.54131   -3376.5834     656.4403   -4033.0237    728.45645    14702.693    -19469.04    302.50291   -592.86252    10884.769    1.0034285 
+   49000    126.16474   -3302.6257    677.14869   -3979.7744    763.27829    14719.458   -19466.816    312.04582    579.20607    10884.769    1.0034285 
+   50000    128.80017   -3394.6384    642.49782   -4037.1362    766.45009    14659.889   -19468.203    296.07789   -418.98788    10884.769    1.0034285 
+   51000    131.48223   -3403.5465    631.70758   -4035.2541    771.11904    14657.269   -19467.996     291.1055    17.264108    10884.769    1.0034285 
+   52000    134.22028    -3369.879    620.83184   -3990.7108    736.45855    14735.253   -19467.571    286.09371    -79.30133    10884.769    1.0034285 
+   53000    137.03314    -3355.713    667.45254   -4023.1655    750.49151    14687.892   -19464.642     307.5776   -204.76425    10884.769    1.0034285 
+   54000     140.0659   -3339.4836    644.53634   -3984.0199    774.20855    14704.183    -19469.11    297.01729   -21.870424    10884.769    1.0034285 
+   55000     142.8789   -3248.5052    709.42519   -3957.9304    707.80441    14794.891    -19468.98    326.91957   -165.74795    10884.769    1.0034285 
+   56000    145.47586   -3301.0284    658.78202   -3959.8105    704.22566    14798.124   -19467.571    303.58203   -276.54505    10884.769    1.0034285 
+   57000    148.04988   -3352.8114    649.85313   -4002.6645    718.43598    14742.119   -19469.268    299.46739   -803.50287    10884.769    1.0034285 
+   58000    150.62787   -3435.8725    630.39743     -4066.27    770.59375    14625.095   -19468.445    290.50175   -794.47088    10884.769    1.0034285 
+   59000    153.23446   -3343.2966    661.03067   -4004.3273    788.14877    14670.463   -19466.965    304.61826    715.38661    10884.769    1.0034285 
+   60000    155.86291   -3388.4494    662.45218   -4050.9016    771.51382    14637.842   -19468.024    305.27332    228.70354    10884.769    1.0034285 
+   61000    158.41542    -3341.684    656.71252   -3998.3965    710.02044    14756.957   -19469.342    302.62835   -939.67674    10884.769    1.0034285 
+   62000    160.90203   -3317.5062    633.12081    -3950.627    756.91435    14754.893   -19467.791    291.75675   -116.56738    10884.769    1.0034285 
+   63000    163.46632    -3349.249    665.61313   -4014.8621    781.57201    14667.451   -19469.657    306.72996    137.78175    10884.769    1.0034285 
+   64000    166.12552   -3296.4818    688.03213   -3984.5139    740.17128    14737.654   -19468.095    317.06115    320.87241    10884.769    1.0034285 
+   65000    168.67528   -3316.3065    672.07188   -3988.3784    777.23737    14696.693   -19467.354     309.7063    636.33474    10884.769    1.0034285 
+   66000    170.35008   -3381.5748    665.59937   -4047.1742    753.27584    14663.084   -19468.005    306.72362   -611.51143    10884.769    1.0034285 
+   67000    172.36153   -3436.1104    638.38336   -4074.4938     771.9136    14620.585    -19469.51    294.18185   -624.63906    10884.769    1.0034285 
+   68000     174.4599   -3331.1812    667.82988    -3999.011    748.29988    14717.236   -19469.158    307.75149    266.97949    10884.769    1.0034285 
+   69000    177.08185   -3353.5416    659.14109   -4012.6827    768.60823    14682.912   -19467.344    303.74749    386.21889    10884.769    1.0034285 
+   70000     179.6983   -3404.6246    632.16162   -4036.7862    813.50016    14614.534   -19469.311    291.31473    749.62239    10884.769    1.0034285 
+   71000     182.3267   -3384.8668    636.17053   -4021.0373    736.18673    14706.881   -19468.253    293.16213   -621.97708    10884.769    1.0034285 
+   72000    184.97665   -3406.7832    639.97066   -4046.7539    802.95794      14614.5   -19468.425    294.91332    747.74532    10884.769    1.0034285 
+   73000    187.63822   -3350.1839    656.01408   -4006.1979    796.29969    14662.092   -19468.075     302.3065    1094.7749    10884.769    1.0034285 
+   74000    190.31152   -3364.0697    641.24144   -4005.3111     708.3915    14751.579   -19468.594    295.49892   -1060.3998    10884.769    1.0034285 
+   75000    192.94703   -3344.0246    619.05004   -3963.0746    714.57627    14787.263   -19469.194    285.27261   -695.76735    10884.769    1.0034285 
+   76000    195.58904   -3348.1396    658.00002   -4006.1396    724.11817     14733.46   -19465.887    303.22166   -500.54075    10884.769    1.0034285 
+   77000    198.23386   -3302.3014    683.31477   -3985.6162    799.39383    14677.221   -19466.192    314.88728    1169.1764    10884.769    1.0034285 
+   78000    200.91817   -3355.1494    652.84212   -4007.9915    766.02973    14691.262   -19469.202    300.84478   -89.602404    10884.769    1.0034285 
+   79000    203.18307   -3338.1582    663.94322   -4002.1014    731.94742    14730.828   -19469.086    305.96043   -514.05802    10884.769    1.0034285 
+   80000    205.54876   -3305.6879    657.27741   -3962.9653    724.63653    14776.787   -19468.885    302.88867   -85.315398    10884.769    1.0034285 
+   81000    208.20428   -3420.5065    649.28955   -4069.7961    825.56991     14569.69   -19469.393    299.20768    900.03551    10884.769    1.0034285 
+   82000    210.96477   -3371.4178    650.22749   -4021.6453      718.597    14725.782   -19469.387     299.6399   -869.42154    10884.769    1.0034285 
+   83000    213.62045     -3413.08    644.35951   -4057.4395    799.05883    14609.683   -19470.186     296.9358    159.67984    10884.769    1.0034285 
+   84000    216.12916   -3387.3358     648.4488   -4035.7846    737.86969    14690.171    -19466.51    298.82024   -448.98917    10884.769    1.0034285 
+   85000    217.78977   -3355.3349    651.60638   -4006.9412    763.37146    14691.793   -19467.511    300.27533    211.15989    10884.769    1.0034285 
+   86000    220.24331    -3392.521    649.59384   -4042.1148    731.63559    14691.855   -19469.003     299.3479   -783.61319    10884.769    1.0034285 
+   87000    222.85728   -3346.3695    649.33458   -3995.7041    742.91425    14725.386   -19469.239    299.22843   -339.24385    10884.769    1.0034285 
+   88000    225.03915   -3352.5714    666.78268   -4019.3541    687.63084    14757.357   -19468.462    307.26892   -1587.4069    10884.769    1.0034285 
+   89000    227.65977   -3404.9342    603.96862   -4008.9029    761.27643    14693.623   -19467.157    278.32274   -9.6654117    10884.769    1.0034285 
+   90000    230.33312   -3388.3658    650.41591   -4038.7817    782.96102    14642.793   -19467.954    299.72673    35.503993    10884.769    1.0034285 
+   91000    232.97093   -3345.3341    682.11092    -4027.445    756.44601    14681.236   -19468.634    314.33252   -299.00279    10884.769    1.0034285 
+   92000    235.61364   -3358.6697    681.92535    -4040.595    757.04448    14669.511   -19469.866    314.24701   -352.88605    10884.769    1.0034285 
+   93000    238.19708   -3398.8534    622.43523   -4021.2886    746.45093    14697.035   -19468.344    286.83258   -293.99367    10884.769    1.0034285 
+   94000    240.91931   -3387.6874    625.71972   -4013.4071    785.29423    14668.442   -19469.791    288.34615    380.29332    10884.769    1.0034285 
+   95000    243.45274   -3338.2567    657.14629    -3995.403    707.60283    14757.373   -19466.122    302.82824   -1259.7291    10884.769    1.0034285 
+   96000    245.12248   -3346.2709     643.8836   -3990.1545    723.21226    14750.182    -19466.67    296.71649    -545.5226    10884.769    1.0034285 
+   97000    246.87645    -3304.122    661.68987   -3965.8119    718.72307    14779.498   -19468.737    304.92203   -185.89581    10884.769    1.0034285 
+   98000    248.95971   -3384.1246    633.68902   -4017.8136    713.00288    14734.686   -19468.944    292.01859   -851.96113    10884.769    1.0034285 
+   99000    251.61686    -3317.834    694.86722   -4012.7012    708.60818    14743.924   -19468.702    320.21093   -1099.8099    10884.769    1.0034285 
+  100000    254.37772   -3372.7172    649.88143   -4022.5987    733.96698     14707.79    -19467.51    299.48043   -597.95684    10884.769    1.0034285 
+  101000    256.34824   -3435.4402    625.03479    -4060.475    789.53059     14615.97   -19470.526    288.03052    225.99984    10884.769    1.0034285 
+  102000    258.79934   -3425.5736    639.52625   -4065.0999    750.05378     14650.15   -19467.654    294.70852   -572.89126    10884.769    1.0034285 
+  103000    260.46195    -3333.926    659.51738   -3993.4434    757.30801    14710.804    -19466.38     303.9209   -358.44401    10884.769    1.0034285 
+  104000    262.54144   -3389.8992      631.351   -4021.2502    752.08137    14694.458   -19470.392    290.94118   -237.00267    10884.769    1.0034285 
+  105000     264.6734   -3415.1147    625.29265   -4040.4073    756.35163    14669.962   -19470.415    288.14935   -281.84399    10884.769    1.0034285 
+  106000    266.35046   -3362.2713    666.64093   -4028.9122     728.0197    14707.008   -19467.447    307.20359   -668.83961    10884.769    1.0034285 
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+  455000    1167.9492   -3313.4345    668.98978   -3982.4243    741.69499    14739.311    -19469.65      308.286    10.924678    10884.769    1.0034285 
+  456000    1170.4841    -3319.629    666.20391   -3985.8329    722.74186    14754.216   -19467.292     307.0022   -173.81431    10884.769    1.0034285 
+  457000    1173.1046   -3347.2878    664.42517    -4011.713    796.36488    14654.165   -19466.099    306.18252    438.61125    10884.769    1.0034285 
+  458000    1175.3881   -3325.9018    670.16178   -3996.0636    728.82016    14738.861    -19468.61    308.82609   -685.48207    10884.769    1.0034285 
+  459000    1177.0786   -3381.1491    637.51258   -4018.6617    699.89732    14746.318   -19468.809    293.78058   -1074.0738    10884.769    1.0034285 
+  460000    1178.8567   -3289.6056    677.13175   -3966.7373    724.44644    14771.754   -19467.269    312.03801   -213.65158    10884.769    1.0034285 
+  461000    1180.5847    -3301.641    654.04799    -3955.689    816.06614    14694.221   -19468.178    301.40048    1463.8927    10884.769    1.0034285 
+  462000    1183.2712   -3415.5731    612.23371   -4027.8068    714.47196    14720.075   -19465.776    282.13149   -1203.4166    10884.769    1.0034285 
+  463000    1185.9343   -3353.9724    654.21985   -4008.1923    753.41299    14702.337   -19466.777    301.47968    -38.01484    10884.769    1.0034285 
+  464000    1188.5947   -3367.9482    647.70878   -4015.6569    726.02045    14722.772   -19467.551    298.47922   -746.46033    10884.769    1.0034285 
+  465000    1191.3234   -3375.9438    647.43884   -4023.3827     737.8556    14699.946   -19466.301    298.35483   -762.47592    10884.769    1.0034285 
+  466000     1194.148   -3382.0565    633.88101   -4015.9375    728.14268    14719.033   -19467.501    292.10707   -815.52081    10884.769    1.0034285 
+  467000    1196.9729   -3352.4659    660.95022   -4013.4161    720.84255     14731.47   -19468.821    304.58118   -675.61959    10884.769    1.0034285 
+  468000    1199.7465   -3358.6234    652.51372   -4011.1371    726.76551    14723.721   -19468.476    300.69345    -596.5145    10884.769    1.0034285 
+  469000    1202.4646   -3398.6766    639.12087   -4037.7975    761.92233    14665.696   -19467.917    294.52171   -114.65072    10884.769    1.0034285 
+  470000    1205.1556   -3375.5333    653.08366    -4028.617    747.49005    14687.379   -19467.981    300.95609   -560.00991    10884.769    1.0034285 
+  471000    1207.8286   -3373.3315    648.09883   -4021.4303    738.20986    14702.862   -19467.953    298.65897   -172.19402    10884.769    1.0034285 
+  472000    1210.4971   -3332.1041    673.84369   -4005.9478    724.82747     14734.53   -19468.862    310.52279   -328.77865    10884.769    1.0034285 
+  473000    1213.1828   -3330.0829    681.87274   -4011.9556    768.46848    14683.806   -19468.092    314.22276    123.72622    10884.769    1.0034285 
+  474000    1215.8929    -3346.435    642.00938   -3988.4444    758.61878    14714.661   -19469.159    295.85281   -125.13242    10884.769    1.0034285 
+  475000    1218.5329   -3443.8357    614.83964   -4058.6754    781.61539    14624.416   -19468.477    283.33236    -111.5801    10884.769    1.0034285 
+  476000     1221.178   -3400.7974    638.63917   -4039.4366    784.79512    14641.855   -19469.076    294.29974    517.41905    10884.769    1.0034285 
+  477000    1223.8523   -3320.0342    653.14369   -3973.1779    716.07877    14773.753   -19468.532    300.98376   -458.16557    10884.769    1.0034285 
+  478000    1226.5547   -3399.4442    640.11785   -4039.5621    771.08147    14651.622   -19466.562    294.98115   -197.74698    10884.769    1.0034285 
+  479000    1229.1658   -3326.6496    695.49682   -4022.1464    808.20733    14631.903   -19468.159    320.50106    634.31531    10884.769    1.0034285 
+  480000    1231.8425   -3334.6791    658.32148   -3993.0006    773.22972    14697.373   -19468.715     303.3698    446.26474    10884.769    1.0034285 
+  481000    1234.5644   -3359.0137    662.25789   -4021.2716    794.57799    14646.408   -19467.738    305.18379    886.12083    10884.769    1.0034285 
+  482000    1237.2816   -3364.2843    619.48039   -3983.7646    731.30777    14748.159   -19468.063    285.47092   -620.63473    10884.769    1.0034285 
+  483000    1239.8325   -3322.9451    661.28309   -3984.2282    742.40976    14734.131   -19466.312    304.73458   -222.24701    10884.769    1.0034285 
+  484000    1242.6089   -3375.2908    645.07137   -4020.3622    744.66198    14697.014   -19468.175    297.26384   -136.11832    10884.769    1.0034285 
+  485000    1245.3754   -3378.1938    652.70779   -4030.9016    771.21368    14662.803    -19468.64    300.78288    179.33884    10884.769    1.0034285 
+  486000    1248.1668   -3353.6944    663.96968   -4017.6641    747.96436    14695.385   -19467.156    305.97262   -204.89716    10884.769    1.0034285 
+  487000    1250.9451   -3378.5985    618.19475   -3996.7933    802.27888    14660.268    -19465.25    284.87847    758.55561    10884.769    1.0034285 
+  488000    1253.8242   -3383.4314    628.64496   -4012.0763    695.60474     14755.36   -19468.271    289.69417   -1440.2954    10884.769    1.0034285 
+  489000    1256.7123   -3353.4337    639.18453   -3992.6183    776.60327    14693.087   -19469.167    294.55105    679.63676    10884.769    1.0034285 
+  490000    1259.5889   -3402.9615    644.52942   -4047.4909    791.04054    14624.437   -19466.425     297.0141    261.43904    10884.769    1.0034285 
+  491000    1262.4351   -3365.8526    649.37639    -4015.229    759.05805    14688.834   -19468.725     299.2477   -246.75688    10884.769    1.0034285 
+  492000    1265.3213   -3329.7038    665.28344   -3994.9872    756.07131    14712.004   -19468.819    306.57803   -27.238249    10884.769    1.0034285 
+  493000    1268.1117   -3376.8648    643.42854   -4020.2933    794.79336    14647.846   -19467.803    296.50679     636.6427    10884.769    1.0034285 
+  494000    1270.9762   -3365.5727    627.78783   -3993.3605    785.11016     14682.83   -19467.596    289.29919    657.20701    10884.769    1.0034285 
+  495000    1273.8675   -3360.4436    651.89842    -4012.342    699.51635     14748.52   -19466.495    300.40991   -1445.6517    10884.769    1.0034285 
+  496000    1276.7102   -3364.6024    643.94023   -4008.5427    754.26362    14697.764   -19467.441    296.74259   -122.47872    10884.769    1.0034285 
+  497000    1279.5134   -3295.1345     653.2039   -3948.3384    799.24543    14711.358   -19465.575     301.0115     1418.332    10884.769    1.0034285 
+  498000    1282.3841   -3367.7301    630.59081   -3998.3209    761.83084     14703.35   -19468.711    290.59086    99.969115    10884.769    1.0034285 
+  499000    1285.1837   -3309.0757    652.60901   -3961.6847     760.3183    14738.726   -19467.155    300.73736    352.38315    10884.769    1.0034285 
+  500000    1288.0731     -3360.42    669.85238   -4030.2724    780.88169    14655.258   -19469.761    308.68351    410.74767    10884.769    1.0034285 
+Loop time of 1288.07 on 12 procs for 500000 steps with 1089 atoms
+
+Performance: 33.538 ns/day, 0.716 hours/ns, 388.177 timesteps/s
+92.8% CPU use with 12 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 586.82     | 650.28     | 723.75     | 172.7 | 50.49
+Bond    | 0.21603    | 0.47536    | 1.0816     |  38.6 |  0.04
+Kspace  | 261.99     | 333.22     | 394.35     | 230.9 | 25.87
+Neigh   | 52.434     | 52.566     | 52.723     |   1.3 |  4.08
+Comm    | 134.36     | 137.58     | 140.67     |  18.6 | 10.68
+Output  | 0.088694   | 0.094951   | 0.095607   |   0.6 |  0.01
+Modify  | 91.711     | 92.795     | 93.695     |   7.3 |  7.20
+Other   |            | 21.06      |            |       |  1.63
+
+Nlocal:        90.7500 ave          99 max          84 min
+Histogram: 2 1 2 0 0 3 2 0 1 1
+Nghost:        3801.33 ave        3848 max        3759 min
+Histogram: 1 1 2 2 1 0 1 3 0 1
+Neighs:        32343.8 ave       35671 max       30135 min
+Histogram: 3 1 2 1 0 1 2 0 1 1
+
+Total # of neighbors = 388125
+Ave neighs/atom = 356.40496
+Ave special neighs/atom = 2.0495868
+Neighbor list builds = 20690
+Dangerous builds = 0
+
+# write_restart restart.*.lmp
+write_data data.*.lmp
+System init for write_data ...
+PPPM initialization ...
+  using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339)
+  G vector (1/distance) = 0.26771633
+  grid = 12 12 12
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.025848288
+  estimated relative force accuracy = 7.7841351e-05
+  using double precision FFTW3
+  3d grid and FFT values/proc = 1859 144
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12
+  ghost atom cutoff = 12
+  binsize = 6, bins = 4 4 4
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair lj/cut/coul/long, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (2) pair lj/cut/coul/long/soft, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (3) neighbor class addition, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Total wall time: 0:30:56
diff --git a/examples/USER/fep/CH4-CF4/bar01/log.lammps b/examples/USER/fep/CH4-CF4/bar01/log.lammps
deleted file mode 100644
index 4752f5b653..0000000000
--- a/examples/USER/fep/CH4-CF4/bar01/log.lammps
+++ /dev/null
@@ -1,6514 +0,0 @@
-LAMMPS (11 Nov 2013)
-# created by fftool
-
-units real
-boundary p p p
-
-atom_style full
-bond_style harmonic
-angle_style harmonic
-special_bonds lj/coul 0.0 0.0 0.5
-
-read_data data.0.lmp
-  1 = max bonds/atom
-  28 = max angles/atom
-  orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438)
-  2 by 2 by 2 MPI processor grid
-  1089 atoms
-  728 bonds
-  388 angles
-  8 = max # of 1-2 neighbors
-  7 = max # of 1-3 neighbors
-  7 = max # of 1-4 neighbors
-  8 = max # of special neighbors
-# read_restart restart.*.lmp
-# reset_timestep 0
-
-pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
-pair_modify tail yes
-kspace_style pppm 1.0e-4
-
-pair_coeff    1    1  none  # C-CF C-CF
-pair_coeff    1    2  none  # C-CF H-D
-pair_coeff    1    3  none  # C-CF FD-
-pair_coeff    1    4  lj/cut/coul/long    0.0000   1.8708  # C-CF Hw
-pair_coeff    1    5  lj/cut/coul/long    0.1013   3.3286  # C-CF Ow
-pair_coeff    2    2  none  # H-D H-D
-pair_coeff    2    3  none  # H-D FD-
-pair_coeff    2    4  lj/cut/coul/long/soft    0.0000   1.5811  1.0  # H-D Hw
-pair_coeff    2    5  lj/cut/coul/long/soft    0.0683   2.8131  1.0  # H-D Ow
-pair_coeff    3    3  none  # FD- FD-
-pair_coeff    3    4  lj/cut/coul/long/soft    0.0000   1.7176  0.0  # FD- Hw
-pair_coeff    3    5  lj/cut/coul/long/soft    0.0908   3.0559  0.0  # FD- Ow
-pair_coeff    4    4  lj/cut/coul/long    0.0000   1.0000  # Hw Hw
-pair_coeff    4    5  lj/cut/coul/long    0.0000   1.7792  # Hw Ow
-pair_coeff    5    5  lj/cut/coul/long    0.1554   3.1655  # Ow Ow
-
-variable nsteps equal 500000
-variable nprint equal ${nsteps}/500
-variable nprint equal 500000/500
-variable ndump equal ${nsteps}/100
-variable ndump equal 500000/100
-# variable nrestart equal ${nsteps}/10
-
-variable temp equal 300.0
-variable press equal 1.0
-
-neighbor 2.0 bin
-
-timestep 2.0
-
-velocity all create ${temp} 12345
-velocity all create 300 12345
-
-thermo_style multi
-thermo ${nprint}
-thermo 1000
-
-fix fSHAKE all shake 0.0001 20 ${nprint} b 3 a 4
-fix fSHAKE all shake 0.0001 20 1000 b 3 a 4
-  0 = # of size 2 clusters
-  0 = # of size 3 clusters
-  0 = # of size 4 clusters
-  360 = # of frozen angles
-
-fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500
-fix fNPT all npt temp 300 ${temp} 100 iso ${press} ${press} 500
-fix fNPT all npt temp 300 300 100 iso ${press} ${press} 500
-fix fNPT all npt temp 300 300 100 iso 1 ${press} 500
-fix fNPT all npt temp 300 300 100 iso 1 1 500
-
-run 200000
-PPPM initialization ...
-  G vector (1/distance) = 0.270213
-  grid = 15 15 15
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.0169104
-  estimated relative force accuracy = 5.09251e-05
-  using double precision FFTs
-  3d grid and FFT values/proc = 2744 512
-SHAKE stats (type/ave/delta) on step 0
-  3 1 1.80042e-05
-  4 109.47 0.00132295
-Memory usage per processor = 9.96558 Mbytes
----------------- Step        0 ----- CPU =      0.0000 (sec) ----------------
-TotEng   =       794.3599 KinEng   =       972.9364 Temp     =       448.3516 
-PotEng   =      -178.5765 E_bond   =         0.0000 E_angle  =         0.1880 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =      -201.7235 
-E_coul   =     19446.1190 E_long   =    -19423.1600 Press    =      1320.4120 
-Volume   =     19438.0383 
-SHAKE stats (type/ave/delta) on step 1000
-  3 0.99992 8.39761e-06
-  4 109.47 0.000690524
----------------- Step     1000 ----- CPU =      2.4168 (sec) ----------------
-TotEng   =     -3173.4610 KinEng   =       671.9705 Temp     =       309.6596 
-PotEng   =     -3845.4315 E_bond   =         0.1341 E_angle  =         0.4297 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       705.8097 
-E_coul   =     15096.0159 E_long   =    -19647.8208 Press    =      -306.0005 
-Volume   =     11532.0427 
-SHAKE stats (type/ave/delta) on step 2000
-  3 1.00004 5.86753e-06
-  4 109.47 0.000507613
----------------- Step     2000 ----- CPU =      5.0955 (sec) ----------------
-TotEng   =     -3383.4101 KinEng   =       640.9076 Temp     =       295.3451 
-PotEng   =     -4024.3177 E_bond   =         0.2997 E_angle  =         0.5443 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       692.7141 
-E_coul   =     14930.0516 E_long   =    -19647.9274 Press    =     -1716.6583 
-Volume   =     11151.8732 
-SHAKE stats (type/ave/delta) on step 3000
-  3 1.00004 4.2172e-06
-  4 109.47 0.000372413
----------------- Step     3000 ----- CPU =      7.8085 (sec) ----------------
-TotEng   =     -3373.2327 KinEng   =       618.1199 Temp     =       284.8440 
-PotEng   =     -3991.3526 E_bond   =         0.3981 E_angle  =         0.6602 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       729.7125 
-E_coul   =     14928.1913 E_long   =    -19650.3147 Press    =      -198.3928 
-Volume   =     10752.3327 
-SHAKE stats (type/ave/delta) on step 4000
-  3 1 6.91034e-06
-  4 109.47 0.000560054
----------------- Step     4000 ----- CPU =     10.5733 (sec) ----------------
-TotEng   =     -3314.5882 KinEng   =       688.2950 Temp     =       317.1823 
-PotEng   =     -4002.8832 E_bond   =         0.3510 E_angle  =         0.5464 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       765.0465 
-E_coul   =     14881.3370 E_long   =    -19650.1641 Press    =       284.1459 
-Volume   =     10935.2627 
-SHAKE stats (type/ave/delta) on step 5000
-  3 1.00002 9.40274e-06
-  4 109.47 0.00115559
----------------- Step     5000 ----- CPU =     13.3394 (sec) ----------------
-TotEng   =     -3310.0976 KinEng   =       661.0995 Temp     =       304.6500 
-PotEng   =     -3971.1970 E_bond   =         0.1894 E_angle  =         1.0053 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       667.0390 
-E_coul   =     15010.5175 E_long   =    -19649.9482 Press    =     -1127.8596 
-Volume   =     10764.6954 
-SHAKE stats (type/ave/delta) on step 6000
-  3 0.999887 7.3016e-06
-  4 109.47 0.000761811
----------------- Step     6000 ----- CPU =     16.0613 (sec) ----------------
-TotEng   =     -3312.9643 KinEng   =       647.4924 Temp     =       298.3795 
-PotEng   =     -3960.4567 E_bond   =         0.4837 E_angle  =         1.5029 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       721.4571 
-E_coul   =     14967.1006 E_long   =    -19651.0009 Press    =      -164.4202 
-Volume   =     10974.1502 
-SHAKE stats (type/ave/delta) on step 7000
-  3 1.00002 1.06079e-05
-  4 109.47 0.000928222
----------------- Step     7000 ----- CPU =     18.8314 (sec) ----------------
-TotEng   =     -3371.3044 KinEng   =       653.6852 Temp     =       301.2333 
-PotEng   =     -4024.9896 E_bond   =         0.9485 E_angle  =         0.6075 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       782.5871 
-E_coul   =     14839.5343 E_long   =    -19648.6670 Press    =       408.8103 
-Volume   =     10854.1202 
-SHAKE stats (type/ave/delta) on step 8000
-  3 1.00002 3.83259e-06
-  4 109.47 0.000359604
----------------- Step     8000 ----- CPU =     21.6238 (sec) ----------------
-TotEng   =     -3379.1628 KinEng   =       655.7737 Temp     =       302.1957 
-PotEng   =     -4034.9366 E_bond   =         0.3241 E_angle  =         0.9763 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       739.4555 
-E_coul   =     14874.3560 E_long   =    -19650.0486 Press    =      -273.9466 
-Volume   =     10682.3825 
-SHAKE stats (type/ave/delta) on step 9000
-  3 1.00003 6.28969e-06
-  4 109.47 0.000500906
----------------- Step     9000 ----- CPU =     24.4408 (sec) ----------------
-TotEng   =     -3370.2033 KinEng   =       659.5221 Temp     =       303.9231 
-PotEng   =     -4029.7254 E_bond   =         0.9146 E_angle  =         0.8382 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       781.8931 
-E_coul   =     14833.9288 E_long   =    -19647.3001 Press    =       153.6914 
-Volume   =     10968.1971 
-SHAKE stats (type/ave/delta) on step 10000
-  3 1.00009 6.67383e-06
-  4 109.47 0.000465216
----------------- Step    10000 ----- CPU =     27.2003 (sec) ----------------
-TotEng   =     -3367.2729 KinEng   =       663.1267 Temp     =       305.5842 
-PotEng   =     -4030.3997 E_bond   =         0.8680 E_angle  =         0.7494 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       722.6937 
-E_coul   =     14897.7184 E_long   =    -19652.4292 Press    =      -684.6370 
-Volume   =     10829.3019 
-SHAKE stats (type/ave/delta) on step 11000
-  3 1.00014 5.97169e-06
-  4 109.47 0.00057949
----------------- Step    11000 ----- CPU =     30.0357 (sec) ----------------
-TotEng   =     -3346.8358 KinEng   =       639.4945 Temp     =       294.6939 
-PotEng   =     -3986.3303 E_bond   =         0.5421 E_angle  =         1.6896 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       740.8715 
-E_coul   =     14920.6744 E_long   =    -19650.1078 Press    =       215.5195 
-Volume   =     10715.2716 
-SHAKE stats (type/ave/delta) on step 12000
-  3 0.99998 5.81321e-06
-  4 109.47 0.000447755
----------------- Step    12000 ----- CPU =     32.8830 (sec) ----------------
-TotEng   =     -3367.4938 KinEng   =       662.4792 Temp     =       305.2858 
-PotEng   =     -4029.9731 E_bond   =         0.2354 E_angle  =         2.2818 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       765.2973 
-E_coul   =     14850.8719 E_long   =    -19648.6595 Press    =        84.3965 
-Volume   =     10780.2885 
-SHAKE stats (type/ave/delta) on step 13000
-  3 0.99994 7.67732e-06
-  4 109.47 0.000693151
----------------- Step    13000 ----- CPU =     35.7128 (sec) ----------------
-TotEng   =     -3378.7454 KinEng   =       647.4192 Temp     =       298.3458 
-PotEng   =     -4026.1647 E_bond   =         0.4236 E_angle  =         1.3929 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       772.6188 
-E_coul   =     14849.4088 E_long   =    -19650.0088 Press    =      -199.5021 
-Volume   =     11074.4701 
-SHAKE stats (type/ave/delta) on step 14000
-  3 1.00009 4.09448e-06
-  4 109.47 0.000392145
----------------- Step    14000 ----- CPU =     38.4863 (sec) ----------------
-TotEng   =     -3325.9679 KinEng   =       670.1345 Temp     =       308.8135 
-PotEng   =     -3996.1023 E_bond   =         0.1410 E_angle  =         0.8862 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       676.4532 
-E_coul   =     14976.8383 E_long   =    -19650.4210 Press    =     -1721.9002 
-Volume   =     11112.7476 
-SHAKE stats (type/ave/delta) on step 15000
-  3 0.99993 3.38071e-06
-  4 109.47 0.000368627
----------------- Step    15000 ----- CPU =     41.2530 (sec) ----------------
-TotEng   =     -3347.3564 KinEng   =       644.0366 Temp     =       296.7870 
-PotEng   =     -3991.3930 E_bond   =         0.1660 E_angle  =         2.2324 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       737.3886 
-E_coul   =     14916.6863 E_long   =    -19647.8663 Press    =      -166.5033 
-Volume   =     10803.1706 
-SHAKE stats (type/ave/delta) on step 16000
-  3 0.999949 8.03825e-06
-  4 109.47 0.000910732
----------------- Step    16000 ----- CPU =     43.9875 (sec) ----------------
-TotEng   =     -3384.4808 KinEng   =       640.3449 Temp     =       295.0858 
-PotEng   =     -4024.8257 E_bond   =         0.5841 E_angle  =         1.8837 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       774.2073 
-E_coul   =     14847.8471 E_long   =    -19649.3479 Press    =       311.7078 
-Volume   =     10871.4451 
-SHAKE stats (type/ave/delta) on step 17000
-  3 0.999811 3.57189e-06
-  4 109.47 0.000384467
----------------- Step    17000 ----- CPU =     46.7149 (sec) ----------------
-TotEng   =     -3385.6088 KinEng   =       660.3065 Temp     =       304.2845 
-PotEng   =     -4045.9153 E_bond   =         0.6913 E_angle  =         1.3177 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       775.9917 
-E_coul   =     14828.4658 E_long   =    -19652.3818 Press    =      -280.3319 
-Volume   =     11108.7517 
-SHAKE stats (type/ave/delta) on step 18000
-  3 0.999963 4.79985e-06
-  4 109.47 0.000415286
----------------- Step    18000 ----- CPU =     49.4727 (sec) ----------------
-TotEng   =     -3367.8361 KinEng   =       636.9236 Temp     =       293.5092 
-PotEng   =     -4004.7596 E_bond   =         0.3748 E_angle  =         2.5246 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       785.2079 
-E_coul   =     14855.9718 E_long   =    -19648.8388 Press    =       652.1486 
-Volume   =     10704.1233 
-SHAKE stats (type/ave/delta) on step 19000
-  3 1.00016 1.35601e-05
-  4 109.47 0.000919537
----------------- Step    19000 ----- CPU =     52.2667 (sec) ----------------
-TotEng   =     -3344.3781 KinEng   =       700.1136 Temp     =       322.6286 
-PotEng   =     -4044.4918 E_bond   =         0.4489 E_angle  =         1.1290 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       799.6782 
-E_coul   =     14804.9382 E_long   =    -19650.6860 Press    =      1180.9807 
-Volume   =     10579.1349 
-SHAKE stats (type/ave/delta) on step 20000
-  3 0.999949 3.67546e-06
-  4 109.47 0.000370007
----------------- Step    20000 ----- CPU =     55.0577 (sec) ----------------
-TotEng   =     -3403.7356 KinEng   =       641.5924 Temp     =       295.6607 
-PotEng   =     -4045.3281 E_bond   =         0.8364 E_angle  =         2.3529 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       783.5902 
-E_coul   =     14815.7992 E_long   =    -19647.9068 Press    =       399.2747 
-Volume   =     10664.7277 
-SHAKE stats (type/ave/delta) on step 21000
-  3 1.00004 1.55599e-05
-  4 109.47 0.00163708
----------------- Step    21000 ----- CPU =     57.8260 (sec) ----------------
-TotEng   =     -3383.7667 KinEng   =       679.0848 Temp     =       312.9380 
-PotEng   =     -4062.8515 E_bond   =         1.2191 E_angle  =         1.1038 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       794.7192 
-E_coul   =     14789.6859 E_long   =    -19649.5796 Press    =       493.7127 
-Volume   =     10905.0488 
-SHAKE stats (type/ave/delta) on step 22000
-  3 0.999991 5.06802e-06
-  4 109.47 0.000477234
----------------- Step    22000 ----- CPU =     60.7001 (sec) ----------------
-TotEng   =     -3369.1960 KinEng   =       640.1332 Temp     =       294.9882 
-PotEng   =     -4009.3293 E_bond   =         1.2372 E_angle  =         2.9675 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       772.8635 
-E_coul   =     14864.7386 E_long   =    -19651.1360 Press    =       432.7832 
-Volume   =     10801.8593 
-SHAKE stats (type/ave/delta) on step 23000
-  3 0.999892 3.56016e-06
-  4 109.47 0.000372063
----------------- Step    23000 ----- CPU =     63.4824 (sec) ----------------
-TotEng   =     -3328.0471 KinEng   =       663.2047 Temp     =       305.6201 
-PotEng   =     -3991.2518 E_bond   =         0.9703 E_angle  =         2.6020 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       763.9611 
-E_coul   =     14889.9201 E_long   =    -19648.7054 Press    =       402.7994 
-Volume   =     10936.4721 
-SHAKE stats (type/ave/delta) on step 24000
-  3 0.999875 9.93111e-06
-  4 109.47 0.000756403
----------------- Step    24000 ----- CPU =     66.1934 (sec) ----------------
-TotEng   =     -3404.6500 KinEng   =       610.9833 Temp     =       281.5553 
-PotEng   =     -4015.6333 E_bond   =         1.2991 E_angle  =         2.2083 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       769.7884 
-E_coul   =     14859.9229 E_long   =    -19648.8520 Press    =      -149.6261 
-Volume   =     10998.4432 
-SHAKE stats (type/ave/delta) on step 25000
-  3 0.999978 7.85233e-06
-  4 109.47 0.000599151
----------------- Step    25000 ----- CPU =     68.9597 (sec) ----------------
-TotEng   =     -3401.2798 KinEng   =       650.1059 Temp     =       299.5839 
-PotEng   =     -4051.3857 E_bond   =         0.6169 E_angle  =         1.9154 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       761.5706 
-E_coul   =     14831.3633 E_long   =    -19646.8519 Press    =      -201.5235 
-Volume   =     10944.0340 
-SHAKE stats (type/ave/delta) on step 26000
-  3 0.999947 4.058e-06
-  4 109.47 0.000358875
----------------- Step    26000 ----- CPU =     71.6483 (sec) ----------------
-TotEng   =     -3346.1212 KinEng   =       646.7948 Temp     =       298.0580 
-PotEng   =     -3992.9159 E_bond   =         0.7782 E_angle  =         1.9610 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       706.8481 
-E_coul   =     14946.7729 E_long   =    -19649.2762 Press    =     -1149.5862 
-Volume   =     11104.8054 
-SHAKE stats (type/ave/delta) on step 27000
-  3 1.00002 5.4874e-06
-  4 109.47 0.000445182
----------------- Step    27000 ----- CPU =     74.3133 (sec) ----------------
-TotEng   =     -3360.3144 KinEng   =       682.5656 Temp     =       314.5421 
-PotEng   =     -4042.8800 E_bond   =         1.0094 E_angle  =         2.3488 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       770.4086 
-E_coul   =     14833.6536 E_long   =    -19650.3004 Press    =      -360.4000 
-Volume   =     11149.5056 
-SHAKE stats (type/ave/delta) on step 28000
-  3 1.00002 4.19584e-06
-  4 109.47 0.000399011
----------------- Step    28000 ----- CPU =     77.0043 (sec) ----------------
-TotEng   =     -3343.0219 KinEng   =       629.9224 Temp     =       290.2829 
-PotEng   =     -3972.9443 E_bond   =         1.0915 E_angle  =         3.1758 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       753.2637 
-E_coul   =     14917.6381 E_long   =    -19648.1134 Press    =       257.1357 
-Volume   =     10881.2305 
-SHAKE stats (type/ave/delta) on step 29000
-  3 1.00007 6.75139e-06
-  4 109.47 0.000831988
----------------- Step    29000 ----- CPU =     79.6720 (sec) ----------------
-TotEng   =     -3389.2242 KinEng   =       632.8318 Temp     =       291.6235 
-PotEng   =     -4022.0560 E_bond   =         1.8125 E_angle  =         3.1409 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       770.2595 
-E_coul   =     14851.7747 E_long   =    -19649.0436 Press    =       244.0048 
-Volume   =     10829.9822 
-SHAKE stats (type/ave/delta) on step 30000
-  3 0.999955 1.08607e-05
-  4 109.47 0.000948592
----------------- Step    30000 ----- CPU =     82.3543 (sec) ----------------
-TotEng   =     -3328.6399 KinEng   =       665.9400 Temp     =       306.8806 
-PotEng   =     -3994.5799 E_bond   =         1.2565 E_angle  =         3.1171 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       728.1385 
-E_coul   =     14922.2145 E_long   =    -19649.3065 Press    =      -400.7144 
-Volume   =     10935.9126 
-SHAKE stats (type/ave/delta) on step 31000
-  3 1.00007 3.98945e-06
-  4 109.47 0.000346927
----------------- Step    31000 ----- CPU =     85.0522 (sec) ----------------
-TotEng   =     -3457.2720 KinEng   =       606.3702 Temp     =       279.4294 
-PotEng   =     -4063.6422 E_bond   =         1.7237 E_angle  =         1.9359 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       773.9102 
-E_coul   =     14810.6225 E_long   =    -19651.8345 Press    =      -530.3692 
-Volume   =     10968.0595 
-SHAKE stats (type/ave/delta) on step 32000
-  3 0.999891 1.03401e-05
-  4 109.47 0.000910353
----------------- Step    32000 ----- CPU =     87.7271 (sec) ----------------
-TotEng   =     -3372.7012 KinEng   =       638.9879 Temp     =       294.4604 
-PotEng   =     -4011.6891 E_bond   =         1.2119 E_angle  =         2.3380 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       747.5781 
-E_coul   =     14885.1272 E_long   =    -19647.9442 Press    =        44.7476 
-Volume   =     10784.9924 
-SHAKE stats (type/ave/delta) on step 33000
-  3 0.999949 4.01676e-06
-  4 109.47 0.000430043
----------------- Step    33000 ----- CPU =     90.5422 (sec) ----------------
-TotEng   =     -3380.9680 KinEng   =       636.2593 Temp     =       293.2030 
-PotEng   =     -4017.2273 E_bond   =         0.3389 E_angle  =         2.9324 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       761.6887 
-E_coul   =     14867.4551 E_long   =    -19649.6425 Press    =       -18.3932 
-Volume   =     10983.9409 
-SHAKE stats (type/ave/delta) on step 34000
-  3 1.00009 5.03196e-06
-  4 109.47 0.000430814
----------------- Step    34000 ----- CPU =     93.3792 (sec) ----------------
-TotEng   =     -3325.0458 KinEng   =       646.7386 Temp     =       298.0322 
-PotEng   =     -3971.7844 E_bond   =         0.6454 E_angle  =         3.2591 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       697.6284 
-E_coul   =     14976.3446 E_long   =    -19649.6619 Press    =      -811.2501 
-Volume   =     10774.1621 
-SHAKE stats (type/ave/delta) on step 35000
-  3 0.99997 9.18233e-06
-  4 109.47 0.000953649
----------------- Step    35000 ----- CPU =     96.1776 (sec) ----------------
-TotEng   =     -3352.0274 KinEng   =       654.6466 Temp     =       301.6764 
-PotEng   =     -4006.6740 E_bond   =         2.3241 E_angle  =         1.4591 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       752.4347 
-E_coul   =     14887.9727 E_long   =    -19650.8646 Press    =       396.3767 
-Volume   =     10711.5670 
-SHAKE stats (type/ave/delta) on step 36000
-  3 0.999942 5.37537e-06
-  4 109.47 0.000548448
----------------- Step    36000 ----- CPU =     98.9900 (sec) ----------------
-TotEng   =     -3399.6184 KinEng   =       635.2486 Temp     =       292.7373 
-PotEng   =     -4034.8670 E_bond   =         1.6551 E_angle  =         2.4635 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       775.7423 
-E_coul   =     14834.3543 E_long   =    -19649.0823 Press    =       495.6994 
-Volume   =     10550.8222 
-SHAKE stats (type/ave/delta) on step 37000
-  3 0.999948 9.08136e-06
-  4 109.47 0.000838074
----------------- Step    37000 ----- CPU =    101.7280 (sec) ----------------
-TotEng   =     -3362.2709 KinEng   =       649.1326 Temp     =       299.1353 
-PotEng   =     -4011.4035 E_bond   =         0.5302 E_angle  =         2.3864 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       757.2142 
-E_coul   =     14877.8217 E_long   =    -19649.3560 Press    =       -96.9902 
-Volume   =     11012.8557 
-SHAKE stats (type/ave/delta) on step 38000
-  3 1.00001 1.76636e-05
-  4 109.47 0.0012825
----------------- Step    38000 ----- CPU =    104.4576 (sec) ----------------
-TotEng   =     -3341.3536 KinEng   =       660.3653 Temp     =       304.3116 
-PotEng   =     -4001.7189 E_bond   =         0.4282 E_angle  =         1.6435 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       766.1118 
-E_coul   =     14877.8591 E_long   =    -19647.7615 Press    =       -67.1179 
-Volume   =     10863.6938 
-SHAKE stats (type/ave/delta) on step 39000
-  3 1.00002 3.93493e-06
-  4 109.47 0.000395962
----------------- Step    39000 ----- CPU =    107.2260 (sec) ----------------
-TotEng   =     -3378.4892 KinEng   =       655.4168 Temp     =       302.0313 
-PotEng   =     -4033.9060 E_bond   =         0.6898 E_angle  =         1.6754 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       693.6857 
-E_coul   =     14921.1039 E_long   =    -19651.0609 Press    =     -1389.7187 
-Volume   =     10836.4474 
-SHAKE stats (type/ave/delta) on step 40000
-  3 0.999944 1.12205e-05
-  4 109.47 0.000766062
----------------- Step    40000 ----- CPU =    109.9824 (sec) ----------------
-TotEng   =     -3363.0972 KinEng   =       629.1753 Temp     =       289.9386 
-PotEng   =     -3992.2725 E_bond   =         0.8955 E_angle  =         2.6122 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       703.3932 
-E_coul   =     14950.6016 E_long   =    -19649.7750 Press    =     -1005.1010 
-Volume   =     10972.3492 
-SHAKE stats (type/ave/delta) on step 41000
-  3 1.00007 4.17357e-06
-  4 109.47 0.000389426
----------------- Step    41000 ----- CPU =    112.7292 (sec) ----------------
-TotEng   =     -3314.9782 KinEng   =       649.9645 Temp     =       299.5187 
-PotEng   =     -3964.9426 E_bond   =         1.1671 E_angle  =         1.3853 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       760.3636 
-E_coul   =     14923.5347 E_long   =    -19651.3934 Press    =       -55.6925 
-Volume   =     11363.9498 
-SHAKE stats (type/ave/delta) on step 42000
-  3 1.00008 6.19551e-06
-  4 109.47 0.000676985
----------------- Step    42000 ----- CPU =    115.4394 (sec) ----------------
-TotEng   =     -3321.3781 KinEng   =       695.5401 Temp     =       320.5210 
-PotEng   =     -4016.9182 E_bond   =         0.4987 E_angle  =         1.1118 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       759.8696 
-E_coul   =     14870.4010 E_long   =    -19648.7993 Press    =       -43.5313 
-Volume   =     10976.0618 
-SHAKE stats (type/ave/delta) on step 43000
-  3 1.00004 6.46558e-06
-  4 109.47 0.000638551
----------------- Step    43000 ----- CPU =    118.1796 (sec) ----------------
-TotEng   =     -3366.6496 KinEng   =       619.1090 Temp     =       285.2998 
-PotEng   =     -3985.7586 E_bond   =         0.4857 E_angle  =         2.1756 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       700.6704 
-E_coul   =     14962.4339 E_long   =    -19651.5242 Press    =      -819.9458 
-Volume   =     10843.9142 
-SHAKE stats (type/ave/delta) on step 44000
-  3 1.00001 4.07317e-06
-  4 109.47 0.00038668
----------------- Step    44000 ----- CPU =    121.1850 (sec) ----------------
-TotEng   =     -3302.0413 KinEng   =       634.0113 Temp     =       292.1671 
-PotEng   =     -3936.0526 E_bond   =         1.6622 E_angle  =         1.6069 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       729.8946 
-E_coul   =     14977.2853 E_long   =    -19646.5016 Press    =       293.4498 
-Volume   =     10896.8323 
-SHAKE stats (type/ave/delta) on step 45000
-  3 0.999961 8.08727e-06
-  4 109.47 0.0006673
----------------- Step    45000 ----- CPU =    124.0923 (sec) ----------------
-TotEng   =     -3277.7954 KinEng   =       698.6080 Temp     =       321.9348 
-PotEng   =     -3976.4034 E_bond   =         1.5372 E_angle  =         3.6368 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       787.4451 
-E_coul   =     14881.2894 E_long   =    -19650.3119 Press    =      1071.8354 
-Volume   =     10805.7229 
-SHAKE stats (type/ave/delta) on step 46000
-  3 0.999857 4.50142e-06
-  4 109.47 0.00039853
----------------- Step    46000 ----- CPU =    126.9986 (sec) ----------------
-TotEng   =     -3359.0996 KinEng   =       647.0639 Temp     =       298.1820 
-PotEng   =     -4006.1634 E_bond   =         0.2772 E_angle  =         3.1468 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       760.4289 
-E_coul   =     14881.9000 E_long   =    -19651.9163 Press    =       619.4437 
-Volume   =     10558.6068 
-SHAKE stats (type/ave/delta) on step 47000
-  3 0.999963 9.66719e-06
-  4 109.47 0.000757561
----------------- Step    47000 ----- CPU =    129.8873 (sec) ----------------
-TotEng   =     -3356.1999 KinEng   =       673.7485 Temp     =       310.4789 
-PotEng   =     -4029.9484 E_bond   =         0.8089 E_angle  =         2.6166 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       748.3485 
-E_coul   =     14867.9580 E_long   =    -19649.6804 Press    =      -139.4333 
-Volume   =     10855.1310 
-SHAKE stats (type/ave/delta) on step 48000
-  3 1.00004 7.60562e-06
-  4 109.47 0.000977303
----------------- Step    48000 ----- CPU =    132.7770 (sec) ----------------
-TotEng   =     -3396.2579 KinEng   =       641.2077 Temp     =       295.4834 
-PotEng   =     -4037.4657 E_bond   =         1.5940 E_angle  =         2.2474 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       782.8342 
-E_coul   =     14825.3177 E_long   =    -19649.4589 Press    =       553.2234 
-Volume   =     10775.0991 
-SHAKE stats (type/ave/delta) on step 49000
-  3 1.0001 4.62883e-06
-  4 109.47 0.000404548
----------------- Step    49000 ----- CPU =    135.6261 (sec) ----------------
-TotEng   =     -3319.9440 KinEng   =       676.0356 Temp     =       311.5329 
-PotEng   =     -3995.9796 E_bond   =         1.0519 E_angle  =         0.6918 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       757.7768 
-E_coul   =     14894.8110 E_long   =    -19650.3110 Press    =       387.9636 
-Volume   =     10921.0360 
-SHAKE stats (type/ave/delta) on step 50000
-  3 1.00001 6.17783e-06
-  4 109.47 0.000586344
----------------- Step    50000 ----- CPU =    138.4711 (sec) ----------------
-TotEng   =     -3435.9184 KinEng   =       633.9353 Temp     =       292.1321 
-PotEng   =     -4069.8537 E_bond   =         1.8374 E_angle  =         1.7123 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       761.5216 
-E_coul   =     14813.0859 E_long   =    -19648.0109 Press    =      -579.3180 
-Volume   =     10764.6909 
-SHAKE stats (type/ave/delta) on step 51000
-  3 0.999977 7.92438e-06
-  4 109.47 0.000808251
----------------- Step    51000 ----- CPU =    141.3574 (sec) ----------------
-TotEng   =     -3413.8915 KinEng   =       645.5097 Temp     =       297.4658 
-PotEng   =     -4059.4013 E_bond   =         2.6563 E_angle  =         2.0352 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       835.8212 
-E_coul   =     14750.5410 E_long   =    -19650.4550 Press    =      1309.7353 
-Volume   =     10760.7834 
-SHAKE stats (type/ave/delta) on step 52000
-  3 0.999867 6.05803e-06
-  4 109.47 0.000486437
----------------- Step    52000 ----- CPU =    144.1738 (sec) ----------------
-TotEng   =     -3334.4596 KinEng   =       679.3648 Temp     =       313.0671 
-PotEng   =     -4013.8244 E_bond   =         1.2393 E_angle  =         1.3960 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       751.7579 
-E_coul   =     14879.7899 E_long   =    -19648.0074 Press    =      -501.4375 
-Volume   =     11040.2653 
-SHAKE stats (type/ave/delta) on step 53000
-  3 0.99996 1.70716e-05
-  4 109.47 0.00092046
----------------- Step    53000 ----- CPU =    147.0643 (sec) ----------------
-TotEng   =     -3429.5493 KinEng   =       631.5624 Temp     =       291.0386 
-PotEng   =     -4061.1117 E_bond   =         0.8827 E_angle  =         1.2080 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       791.9728 
-E_coul   =     14791.9882 E_long   =    -19647.1634 Press    =       321.4322 
-Volume   =     10804.3359 
-SHAKE stats (type/ave/delta) on step 54000
-  3 1 4.07593e-06
-  4 109.47 0.000355243
----------------- Step    54000 ----- CPU =    149.9829 (sec) ----------------
-TotEng   =     -3386.6484 KinEng   =       670.2097 Temp     =       308.8482 
-PotEng   =     -4056.8581 E_bond   =         0.8174 E_angle  =         1.7388 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       757.5717 
-E_coul   =     14834.4759 E_long   =    -19651.4618 Press    =      -297.6565 
-Volume   =     10841.4686 
-SHAKE stats (type/ave/delta) on step 55000
-  3 1.00003 8.42934e-06
-  4 109.47 0.000946109
----------------- Step    55000 ----- CPU =    152.8374 (sec) ----------------
-TotEng   =     -3403.7826 KinEng   =       644.9823 Temp     =       297.2228 
-PotEng   =     -4048.7649 E_bond   =         2.2307 E_angle  =         1.1697 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       748.7216 
-E_coul   =     14850.3193 E_long   =    -19651.2062 Press    =      -888.8877 
-Volume   =     10990.1601 
-SHAKE stats (type/ave/delta) on step 56000
-  3 1.00006 7.79082e-06
-  4 109.47 0.000707397
----------------- Step    56000 ----- CPU =    155.5640 (sec) ----------------
-TotEng   =     -3359.9297 KinEng   =       640.9337 Temp     =       295.3571 
-PotEng   =     -4000.8634 E_bond   =         1.7344 E_angle  =         1.1039 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       735.4523 
-E_coul   =     14910.7684 E_long   =    -19649.9225 Press    =      -151.1419 
-Volume   =     10752.3379 
-SHAKE stats (type/ave/delta) on step 57000
-  3 0.999999 4.62584e-06
-  4 109.47 0.000521351
----------------- Step    57000 ----- CPU =    158.2547 (sec) ----------------
-TotEng   =     -3349.9479 KinEng   =       662.2341 Temp     =       305.1728 
-PotEng   =     -4012.1820 E_bond   =         0.6810 E_angle  =         1.3930 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       746.6681 
-E_coul   =     14890.3943 E_long   =    -19651.3184 Press    =       171.5785 
-Volume   =     10654.6972 
-SHAKE stats (type/ave/delta) on step 58000
-  3 1.00001 4.00894e-06
-  4 109.47 0.000372555
----------------- Step    58000 ----- CPU =    160.9758 (sec) ----------------
-TotEng   =     -3369.3870 KinEng   =       659.3551 Temp     =       303.8461 
-PotEng   =     -4028.7421 E_bond   =         0.8622 E_angle  =         3.0042 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       759.6605 
-E_coul   =     14856.8401 E_long   =    -19649.1091 Press    =       130.7458 
-Volume   =     10815.2697 
-SHAKE stats (type/ave/delta) on step 59000
-  3 1.00002 7.23853e-06
-  4 109.47 0.000604372
----------------- Step    59000 ----- CPU =    163.7205 (sec) ----------------
-TotEng   =     -3404.4082 KinEng   =       651.0588 Temp     =       300.0230 
-PotEng   =     -4055.4670 E_bond   =         1.3665 E_angle  =         1.1830 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       780.1164 
-E_coul   =     14813.6376 E_long   =    -19651.7706 Press    =       127.5496 
-Volume   =     10903.8337 
-SHAKE stats (type/ave/delta) on step 60000
-  3 0.999888 4.19915e-06
-  4 109.47 0.000436824
----------------- Step    60000 ----- CPU =    166.4542 (sec) ----------------
-TotEng   =     -3382.7876 KinEng   =       654.1730 Temp     =       301.4581 
-PotEng   =     -4036.9606 E_bond   =         0.7051 E_angle  =         1.7830 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       773.9978 
-E_coul   =     14836.6317 E_long   =    -19650.0782 Press    =       292.1945 
-Volume   =     10806.5576 
-SHAKE stats (type/ave/delta) on step 61000
-  3 0.999982 1.07484e-05
-  4 109.47 0.000854094
----------------- Step    61000 ----- CPU =    169.2088 (sec) ----------------
-TotEng   =     -3381.2498 KinEng   =       659.6010 Temp     =       303.9594 
-PotEng   =     -4040.8508 E_bond   =         1.6513 E_angle  =         2.0573 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       791.5623 
-E_coul   =     14809.6704 E_long   =    -19645.7921 Press    =       377.0800 
-Volume   =     10930.4487 
-SHAKE stats (type/ave/delta) on step 62000
-  3 1.00007 4.30047e-06
-  4 109.47 0.00036361
----------------- Step    62000 ----- CPU =    171.9894 (sec) ----------------
-TotEng   =     -3320.1601 KinEng   =       632.6943 Temp     =       291.5602 
-PotEng   =     -3952.8544 E_bond   =         2.0962 E_angle  =         2.1903 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       724.5979 
-E_coul   =     14962.2498 E_long   =    -19643.9885 Press    =      -369.0402 
-Volume   =     11103.6941 
-SHAKE stats (type/ave/delta) on step 63000
-  3 0.999918 9.83593e-06
-  4 109.47 0.000932602
----------------- Step    63000 ----- CPU =    174.7336 (sec) ----------------
-TotEng   =     -3337.4269 KinEng   =       650.4637 Temp     =       299.7488 
-PotEng   =     -3987.8907 E_bond   =         1.2610 E_angle  =         2.6496 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       820.1966 
-E_coul   =     14837.1748 E_long   =    -19649.1727 Press    =      1658.5461 
-Volume   =     10722.6517 
-SHAKE stats (type/ave/delta) on step 64000
-  3 0.99999 7.74085e-06
-  4 109.47 0.000768463
----------------- Step    64000 ----- CPU =    177.5173 (sec) ----------------
-TotEng   =     -3358.6724 KinEng   =       705.1228 Temp     =       324.9369 
-PotEng   =     -4063.7952 E_bond   =         1.3879 E_angle  =         2.8676 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       771.9038 
-E_coul   =     14809.0216 E_long   =    -19648.9761 Press    =       406.7476 
-Volume   =     10616.5291 
-SHAKE stats (type/ave/delta) on step 65000
-  3 0.999948 6.89366e-06
-  4 109.47 0.000789255
----------------- Step    65000 ----- CPU =    180.2964 (sec) ----------------
-TotEng   =     -3391.0488 KinEng   =       627.7760 Temp     =       289.2937 
-PotEng   =     -4018.8248 E_bond   =         1.3366 E_angle  =         2.9929 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       730.0671 
-E_coul   =     14898.1784 E_long   =    -19651.3998 Press    =      -258.0552 
-Volume   =     10850.6808 
-SHAKE stats (type/ave/delta) on step 66000
-  3 0.999956 6.3685e-06
-  4 109.47 0.000606102
----------------- Step    66000 ----- CPU =    183.0500 (sec) ----------------
-TotEng   =     -3383.0999 KinEng   =       679.8995 Temp     =       313.3135 
-PotEng   =     -4062.9994 E_bond   =         0.3633 E_angle  =         2.6342 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       735.0725 
-E_coul   =     14846.7785 E_long   =    -19647.8479 Press    =     -1005.8343 
-Volume   =     10972.3527 
-SHAKE stats (type/ave/delta) on step 67000
-  3 1.00017 6.57787e-06
-  4 109.47 0.000613258
----------------- Step    67000 ----- CPU =    185.8954 (sec) ----------------
-TotEng   =     -3353.8947 KinEng   =       658.2153 Temp     =       303.3209 
-PotEng   =     -4012.1100 E_bond   =         2.6712 E_angle  =         3.1294 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       796.7957 
-E_coul   =     14833.1073 E_long   =    -19647.8137 Press    =       545.8774 
-Volume   =     10989.0101 
-SHAKE stats (type/ave/delta) on step 68000
-  3 1.00001 4.514e-06
-  4 109.47 0.000359488
----------------- Step    68000 ----- CPU =    188.6798 (sec) ----------------
-TotEng   =     -3350.8984 KinEng   =       639.4627 Temp     =       294.6793 
-PotEng   =     -3990.3612 E_bond   =         2.8544 E_angle  =         1.7903 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       751.8208 
-E_coul   =     14901.2511 E_long   =    -19648.0777 Press    =       -83.8077 
-Volume   =     10893.5459 
-SHAKE stats (type/ave/delta) on step 69000
-  3 1.00002 1.12917e-05
-  4 109.47 0.000705476
----------------- Step    69000 ----- CPU =    191.4314 (sec) ----------------
-TotEng   =     -3246.2647 KinEng   =       702.6268 Temp     =       323.7867 
-PotEng   =     -3948.8915 E_bond   =         1.6825 E_angle  =         4.0544 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       730.3689 
-E_coul   =     14963.7093 E_long   =    -19648.7066 Press    =      -400.8890 
-Volume   =     11083.5460 
-SHAKE stats (type/ave/delta) on step 70000
-  3 1.00003 9.35205e-06
-  4 109.47 0.000707895
----------------- Step    70000 ----- CPU =    194.1885 (sec) ----------------
-TotEng   =     -3386.7428 KinEng   =       631.9511 Temp     =       291.2177 
-PotEng   =     -4018.6938 E_bond   =         1.5313 E_angle  =         1.0243 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       672.9092 
-E_coul   =     14957.9149 E_long   =    -19652.0736 Press    =     -1789.2683 
-Volume   =     10902.9677 
-SHAKE stats (type/ave/delta) on step 71000
-  3 0.999971 5.55138e-06
-  4 109.47 0.000561395
----------------- Step    71000 ----- CPU =    196.9283 (sec) ----------------
-TotEng   =     -3336.4513 KinEng   =       632.9846 Temp     =       291.6940 
-PotEng   =     -3969.4359 E_bond   =         3.2303 E_angle  =         2.3894 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       736.7047 
-E_coul   =     14936.6202 E_long   =    -19648.3805 Press    =      -156.3203 
-Volume   =     10973.3467 
-SHAKE stats (type/ave/delta) on step 72000
-  3 0.9999 3.7283e-06
-  4 109.47 0.000368366
----------------- Step    72000 ----- CPU =    199.5996 (sec) ----------------
-TotEng   =     -3296.3727 KinEng   =       667.4197 Temp     =       307.5625 
-PotEng   =     -3963.7924 E_bond   =         1.9499 E_angle  =         3.0013 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       757.0168 
-E_coul   =     14924.1918 E_long   =    -19649.9521 Press    =       430.9302 
-Volume   =     10842.6963 
-SHAKE stats (type/ave/delta) on step 73000
-  3 1.00004 5.9219e-06
-  4 109.47 0.000518428
----------------- Step    73000 ----- CPU =    202.3277 (sec) ----------------
-TotEng   =     -3337.1473 KinEng   =       641.4126 Temp     =       295.5778 
-PotEng   =     -3978.5599 E_bond   =         1.5541 E_angle  =         3.1952 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       765.9325 
-E_coul   =     14897.6700 E_long   =    -19646.9117 Press    =       444.6736 
-Volume   =     10777.6221 
-SHAKE stats (type/ave/delta) on step 74000
-  3 0.999985 3.82509e-06
-  4 109.47 0.000370819
----------------- Step    74000 ----- CPU =    205.0699 (sec) ----------------
-TotEng   =     -3309.3549 KinEng   =       648.8001 Temp     =       298.9821 
-PotEng   =     -3958.1550 E_bond   =         4.7925 E_angle  =         1.3190 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       730.6233 
-E_coul   =     14954.6990 E_long   =    -19649.5888 Press    =      -139.4960 
-Volume   =     10853.9607 
-SHAKE stats (type/ave/delta) on step 75000
-  3 0.999992 6.67303e-06
-  4 109.47 0.000506785
----------------- Step    75000 ----- CPU =    207.8355 (sec) ----------------
-TotEng   =     -3341.7735 KinEng   =       644.8015 Temp     =       297.1395 
-PotEng   =     -3986.5750 E_bond   =         0.3758 E_angle  =         4.5230 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       723.7155 
-E_coul   =     14935.4853 E_long   =    -19650.6746 Press    =      -519.4890 
-Volume   =     10928.7043 
-SHAKE stats (type/ave/delta) on step 76000
-  3 0.999933 4.77188e-06
-  4 109.47 0.000479001
----------------- Step    76000 ----- CPU =    210.5895 (sec) ----------------
-TotEng   =     -3354.5284 KinEng   =       631.2817 Temp     =       290.9092 
-PotEng   =     -3985.8101 E_bond   =         3.5677 E_angle  =         2.2053 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       707.2347 
-E_coul   =     14948.4421 E_long   =    -19647.2600 Press    =      -680.0358 
-Volume   =     10874.1492 
-SHAKE stats (type/ave/delta) on step 77000
-  3 1.00004 4.14106e-06
-  4 109.47 0.00036022
----------------- Step    77000 ----- CPU =    213.3196 (sec) ----------------
-TotEng   =     -3412.7564 KinEng   =       640.9659 Temp     =       295.3719 
-PotEng   =     -4053.7223 E_bond   =         3.7378 E_angle  =         2.6335 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       788.3268 
-E_coul   =     14802.2239 E_long   =    -19650.6442 Press    =       277.2008 
-Volume   =     10848.5689 
-SHAKE stats (type/ave/delta) on step 78000
-  3 0.999879 8.79255e-06
-  4 109.47 0.000854441
----------------- Step    78000 ----- CPU =    216.2703 (sec) ----------------
-TotEng   =     -3347.5528 KinEng   =       653.3922 Temp     =       301.0983 
-PotEng   =     -4000.9450 E_bond   =         2.9820 E_angle  =         3.0379 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       756.0105 
-E_coul   =     14887.6877 E_long   =    -19650.6631 Press    =         7.4381 
-Volume   =     10897.5476 
-SHAKE stats (type/ave/delta) on step 79000
-  3 0.999962 1.13109e-05
-  4 109.47 0.000860452
----------------- Step    79000 ----- CPU =    219.1716 (sec) ----------------
-TotEng   =     -3375.5592 KinEng   =       662.2232 Temp     =       305.1678 
-PotEng   =     -4037.7824 E_bond   =         3.4385 E_angle  =         4.1121 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       751.9480 
-E_coul   =     14854.6416 E_long   =    -19651.9226 Press    =      -485.3622 
-Volume   =     10912.8079 
-SHAKE stats (type/ave/delta) on step 80000
-  3 1.00004 6.00974e-06
-  4 109.47 0.000491283
----------------- Step    80000 ----- CPU =    222.0568 (sec) ----------------
-TotEng   =     -3376.0841 KinEng   =       635.4011 Temp     =       292.8075 
-PotEng   =     -4011.4852 E_bond   =         1.3102 E_angle  =         5.5890 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       763.4135 
-E_coul   =     14867.0604 E_long   =    -19648.8583 Press    =      -244.3461 
-Volume   =     10966.3639 
-SHAKE stats (type/ave/delta) on step 81000
-  3 1.00003 1.04864e-05
-  4 109.47 0.00169411
----------------- Step    81000 ----- CPU =    224.9339 (sec) ----------------
-TotEng   =     -3370.2976 KinEng   =       635.6023 Temp     =       292.9003 
-PotEng   =     -4005.8999 E_bond   =         2.2819 E_angle  =         3.2535 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       725.2046 
-E_coul   =     14912.1910 E_long   =    -19648.8309 Press    =      -782.4998 
-Volume   =     10989.4040 
-SHAKE stats (type/ave/delta) on step 82000
-  3 1.00007 5.59784e-06
-  4 109.47 0.00061806
----------------- Step    82000 ----- CPU =    227.7844 (sec) ----------------
-TotEng   =     -3357.3846 KinEng   =       643.1764 Temp     =       296.3906 
-PotEng   =     -4000.5610 E_bond   =         2.6728 E_angle  =         4.2017 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       747.4782 
-E_coul   =     14895.1308 E_long   =    -19650.0446 Press    =       215.5723 
-Volume   =     10711.2604 
-SHAKE stats (type/ave/delta) on step 83000
-  3 1.00008 5.36005e-06
-  4 109.47 0.000539734
----------------- Step    83000 ----- CPU =    230.6684 (sec) ----------------
-TotEng   =     -3363.1649 KinEng   =       654.9900 Temp     =       301.8346 
-PotEng   =     -4018.1549 E_bond   =         1.5317 E_angle  =         2.0934 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       802.1742 
-E_coul   =     14822.7172 E_long   =    -19646.6714 Press    =      1193.3694 
-Volume   =     10737.6474 
-SHAKE stats (type/ave/delta) on step 84000
-  3 0.999984 4.9772e-06
-  4 109.47 0.000355905
----------------- Step    84000 ----- CPU =    233.5588 (sec) ----------------
-TotEng   =     -3336.6346 KinEng   =       689.1313 Temp     =       317.5677 
-PotEng   =     -4025.7659 E_bond   =         3.3958 E_angle  =         2.5252 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       710.4602 
-E_coul   =     14907.4221 E_long   =    -19649.5692 Press    =      -682.5146 
-Volume   =     10850.9115 
-SHAKE stats (type/ave/delta) on step 85000
-  3 0.999985 3.82342e-06
-  4 109.47 0.000342875
----------------- Step    85000 ----- CPU =    236.4664 (sec) ----------------
-TotEng   =     -3411.3666 KinEng   =       613.7830 Temp     =       282.8454 
-PotEng   =     -4025.1496 E_bond   =         1.1502 E_angle  =         3.6505 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       717.3579 
-E_coul   =     14903.4636 E_long   =    -19650.7719 Press    =      -815.6388 
-Volume   =     10762.5431 
-SHAKE stats (type/ave/delta) on step 86000
-  3 0.999955 4.74437e-06
-  4 109.47 0.000382532
----------------- Step    86000 ----- CPU =    239.4076 (sec) ----------------
-TotEng   =     -3282.5722 KinEng   =       691.1919 Temp     =       318.5172 
-PotEng   =     -3973.7641 E_bond   =         2.1555 E_angle  =         3.7664 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       746.9124 
-E_coul   =     14922.8825 E_long   =    -19649.4810 Press    =        54.9749 
-Volume   =     10985.3709 
-SHAKE stats (type/ave/delta) on step 87000
-  3 0.999923 6.15209e-06
-  4 109.47 0.00055769
----------------- Step    87000 ----- CPU =    242.3708 (sec) ----------------
-TotEng   =     -3416.3129 KinEng   =       613.7221 Temp     =       282.8174 
-PotEng   =     -4030.0350 E_bond   =         1.5398 E_angle  =         1.1978 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       750.7162 
-E_coul   =     14865.7806 E_long   =    -19649.2695 Press    =      -521.9586 
-Volume   =     11000.4820 
-SHAKE stats (type/ave/delta) on step 88000
-  3 0.99999 1.22992e-05
-  4 109.47 0.000671977
----------------- Step    88000 ----- CPU =    245.3352 (sec) ----------------
-TotEng   =     -3331.2454 KinEng   =       645.1320 Temp     =       297.2918 
-PotEng   =     -3976.3774 E_bond   =         2.9724 E_angle  =         2.4561 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       749.2275 
-E_coul   =     14918.2759 E_long   =    -19649.3092 Press    =       164.9132 
-Volume   =     10807.6113 
-SHAKE stats (type/ave/delta) on step 89000
-  3 1.00005 1.2006e-05
-  4 109.47 0.00101567
----------------- Step    89000 ----- CPU =    248.3460 (sec) ----------------
-TotEng   =     -3387.5429 KinEng   =       639.3059 Temp     =       294.6070 
-PotEng   =     -4026.8488 E_bond   =         3.6060 E_angle  =         2.4392 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       738.4628 
-E_coul   =     14878.7285 E_long   =    -19650.0853 Press    =      -421.6422 
-Volume   =     10938.8491 
-SHAKE stats (type/ave/delta) on step 90000
-  3 0.999905 9.94658e-06
-  4 109.47 0.00104416
----------------- Step    90000 ----- CPU =    251.4640 (sec) ----------------
-TotEng   =     -3364.1194 KinEng   =       647.8038 Temp     =       298.5230 
-PotEng   =     -4011.9232 E_bond   =         2.7988 E_angle  =         3.6832 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       755.0797 
-E_coul   =     14874.0736 E_long   =    -19647.5585 Press    =      -397.4327 
-Volume   =     10944.2586 
-SHAKE stats (type/ave/delta) on step 91000
-  3 1.00007 4.31492e-06
-  4 109.47 0.000374909
----------------- Step    91000 ----- CPU =    254.5535 (sec) ----------------
-TotEng   =     -3330.5678 KinEng   =       662.4875 Temp     =       305.2896 
-PotEng   =     -3993.0552 E_bond   =         1.5080 E_angle  =         4.8229 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       771.9075 
-E_coul   =     14875.9409 E_long   =    -19647.2346 Press    =       684.4127 
-Volume   =     10858.6593 
-SHAKE stats (type/ave/delta) on step 92000
-  3 1.00003 9.04154e-06
-  4 109.47 0.000707036
----------------- Step    92000 ----- CPU =    257.4905 (sec) ----------------
-TotEng   =     -3380.4738 KinEng   =       633.0359 Temp     =       291.7176 
-PotEng   =     -4013.5097 E_bond   =         3.1039 E_angle  =         2.3540 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       725.6402 
-E_coul   =     14905.4406 E_long   =    -19650.0484 Press    =      -542.0944 
-Volume   =     10749.8900 
-SHAKE stats (type/ave/delta) on step 93000
-  3 1.00002 9.40362e-06
-  4 109.47 0.000686355
----------------- Step    93000 ----- CPU =    260.5460 (sec) ----------------
-TotEng   =     -3360.2516 KinEng   =       657.9073 Temp     =       303.1789 
-PotEng   =     -4018.1589 E_bond   =         3.0310 E_angle  =         2.6817 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       759.1445 
-E_coul   =     14870.6026 E_long   =    -19653.6188 Press    =       162.0146 
-Volume   =     10894.0725 
-SHAKE stats (type/ave/delta) on step 94000
-  3 1.00004 5.80928e-06
-  4 109.47 0.00048295
----------------- Step    94000 ----- CPU =    263.4782 (sec) ----------------
-TotEng   =     -3352.6329 KinEng   =       643.4160 Temp     =       296.5010 
-PotEng   =     -3996.0489 E_bond   =         1.9616 E_angle  =         2.5210 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       818.2916 
-E_coul   =     14830.2524 E_long   =    -19649.0756 Press    =      1144.4590 
-Volume   =     10949.2710 
-SHAKE stats (type/ave/delta) on step 95000
-  3 1 4.09883e-06
-  4 109.47 0.000384042
----------------- Step    95000 ----- CPU =    266.3402 (sec) ----------------
-TotEng   =     -3314.8833 KinEng   =       647.1200 Temp     =       298.2079 
-PotEng   =     -3962.0033 E_bond   =         1.9567 E_angle  =         4.5405 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       699.9078 
-E_coul   =     14982.3274 E_long   =    -19650.7357 Press    =      -667.8640 
-Volume   =     10975.1492 
-SHAKE stats (type/ave/delta) on step 96000
-  3 0.999919 6.39585e-06
-  4 109.47 0.000572493
----------------- Step    96000 ----- CPU =    269.3079 (sec) ----------------
-TotEng   =     -3357.9377 KinEng   =       661.6580 Temp     =       304.9074 
-PotEng   =     -4019.5957 E_bond   =         2.9241 E_angle  =         2.8534 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       777.5802 
-E_coul   =     14846.0837 E_long   =    -19649.0371 Press    =       603.2871 
-Volume   =     10718.9435 
-SHAKE stats (type/ave/delta) on step 97000
-  3 0.99997 6.59077e-06
-  4 109.47 0.000506784
----------------- Step    97000 ----- CPU =    272.2561 (sec) ----------------
-TotEng   =     -3412.0397 KinEng   =       647.9118 Temp     =       298.5728 
-PotEng   =     -4059.9515 E_bond   =         1.2696 E_angle  =         3.0585 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       712.0651 
-E_coul   =     14875.7264 E_long   =    -19652.0711 Press    =     -1219.7350 
-Volume   =     10776.1918 
-SHAKE stats (type/ave/delta) on step 98000
-  3 0.999974 5.19579e-06
-  4 109.47 0.000518367
----------------- Step    98000 ----- CPU =    275.2128 (sec) ----------------
-TotEng   =     -3337.5021 KinEng   =       687.0503 Temp     =       316.6087 
-PotEng   =     -4024.5524 E_bond   =         1.0996 E_angle  =         4.3927 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       737.7279 
-E_coul   =     14878.0550 E_long   =    -19645.8276 Press    =        73.3589 
-Volume   =     10676.8273 
-SHAKE stats (type/ave/delta) on step 99000
-  3 1.00003 6.32491e-06
-  4 109.47 0.00063563
----------------- Step    99000 ----- CPU =    278.2059 (sec) ----------------
-TotEng   =     -3328.0146 KinEng   =       649.9026 Temp     =       299.4902 
-PotEng   =     -3977.9172 E_bond   =         2.0342 E_angle  =         3.1477 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       742.0845 
-E_coul   =     14922.6968 E_long   =    -19647.8804 Press    =      -539.3975 
-Volume   =     11096.8854 
-SHAKE stats (type/ave/delta) on step 100000
-  3 1 9.75298e-06
-  4 109.47 0.000815577
----------------- Step   100000 ----- CPU =    281.0617 (sec) ----------------
-TotEng   =     -3372.9657 KinEng   =       640.7649 Temp     =       295.2793 
-PotEng   =     -4013.7306 E_bond   =         1.9901 E_angle  =         1.4999 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       778.6520 
-E_coul   =     14854.1126 E_long   =    -19649.9852 Press    =       652.5221 
-Volume   =     10762.5477 
-SHAKE stats (type/ave/delta) on step 101000
-  3 0.999957 9.4617e-06
-  4 109.47 0.000826798
----------------- Step   101000 ----- CPU =    283.8633 (sec) ----------------
-TotEng   =     -3428.8050 KinEng   =       646.8846 Temp     =       298.0994 
-PotEng   =     -4075.6896 E_bond   =         2.0604 E_angle  =         1.0113 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       787.2442 
-E_coul   =     14780.8208 E_long   =    -19646.8263 Press    =       231.2274 
-Volume   =     10791.2945 
-SHAKE stats (type/ave/delta) on step 102000
-  3 0.999975 8.10774e-06
-  4 109.47 0.000620957
----------------- Step   102000 ----- CPU =    286.7278 (sec) ----------------
-TotEng   =     -3376.2437 KinEng   =       648.1526 Temp     =       298.6837 
-PotEng   =     -4024.3964 E_bond   =         1.8760 E_angle  =         3.3919 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       729.1823 
-E_coul   =     14890.4418 E_long   =    -19649.2884 Press    =      -657.4331 
-Volume   =     10968.6098 
-SHAKE stats (type/ave/delta) on step 103000
-  3 1.00003 7.10198e-06
-  4 109.47 0.000681074
----------------- Step   103000 ----- CPU =    289.5867 (sec) ----------------
-TotEng   =     -3325.1214 KinEng   =       678.9594 Temp     =       312.8802 
-PotEng   =     -4004.0808 E_bond   =         1.7797 E_angle  =         3.0403 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       744.3388 
-E_coul   =     14895.3586 E_long   =    -19648.5982 Press    =       156.7152 
-Volume   =     10748.7610 
-SHAKE stats (type/ave/delta) on step 104000
-  3 1.00014 1.01374e-05
-  4 109.47 0.000846056
----------------- Step   104000 ----- CPU =    292.4492 (sec) ----------------
-TotEng   =     -3347.6427 KinEng   =       670.4071 Temp     =       308.9392 
-PotEng   =     -4018.0499 E_bond   =         2.8129 E_angle  =         2.7450 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       776.6453 
-E_coul   =     14848.0800 E_long   =    -19648.3331 Press    =       603.9939 
-Volume   =     10637.3459 
-SHAKE stats (type/ave/delta) on step 105000
-  3 0.999922 5.08099e-06
-  4 109.47 0.000765992
----------------- Step   105000 ----- CPU =    295.2946 (sec) ----------------
-TotEng   =     -3406.5541 KinEng   =       633.4420 Temp     =       291.9047 
-PotEng   =     -4039.9961 E_bond   =         2.3626 E_angle  =         2.3578 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       802.6806 
-E_coul   =     14803.4188 E_long   =    -19650.8159 Press    =       731.7231 
-Volume   =     10916.1667 
-SHAKE stats (type/ave/delta) on step 106000
-  3 1.00004 1.25529e-05
-  4 109.47 0.00113512
----------------- Step   106000 ----- CPU =    298.1668 (sec) ----------------
-TotEng   =     -3348.6269 KinEng   =       665.8581 Temp     =       306.8429 
-PotEng   =     -4014.4851 E_bond   =         2.5254 E_angle  =         2.7949 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       780.0030 
-E_coul   =     14851.0461 E_long   =    -19650.8544 Press    =      1065.8139 
-Volume   =     10433.3981 
-SHAKE stats (type/ave/delta) on step 107000
-  3 0.999986 5.12199e-06
-  4 109.47 0.000498485
----------------- Step   107000 ----- CPU =    300.9961 (sec) ----------------
-TotEng   =     -3296.0658 KinEng   =       655.5517 Temp     =       302.0934 
-PotEng   =     -3951.6175 E_bond   =         1.9895 E_angle  =         3.8799 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       735.4080 
-E_coul   =     14953.9251 E_long   =    -19646.8200 Press    =       590.2177 
-Volume   =     10782.1473 
-SHAKE stats (type/ave/delta) on step 108000
-  3 0.999919 3.81769e-06
-  4 109.47 0.000350375
----------------- Step   108000 ----- CPU =    303.8893 (sec) ----------------
-TotEng   =     -3339.0905 KinEng   =       636.8131 Temp     =       293.4582 
-PotEng   =     -3975.9036 E_bond   =         2.6585 E_angle  =         2.1743 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       750.8048 
-E_coul   =     14917.1857 E_long   =    -19648.7268 Press    =       142.6356 
-Volume   =     10700.2265 
-SHAKE stats (type/ave/delta) on step 109000
-  3 1.00006 7.36672e-06
-  4 109.47 0.000720406
----------------- Step   109000 ----- CPU =    306.7383 (sec) ----------------
-TotEng   =     -3354.7671 KinEng   =       645.3234 Temp     =       297.3800 
-PotEng   =     -4000.0904 E_bond   =         1.7741 E_angle  =         1.3439 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       786.0435 
-E_coul   =     14860.5906 E_long   =    -19649.8426 Press    =      1033.0898 
-Volume   =     10658.0672 
-SHAKE stats (type/ave/delta) on step 110000
-  3 1.00009 8.7851e-06
-  4 109.47 0.000403342
----------------- Step   110000 ----- CPU =    309.5650 (sec) ----------------
-TotEng   =     -3354.3889 KinEng   =       660.4018 Temp     =       304.3285 
-PotEng   =     -4014.7907 E_bond   =         0.7675 E_angle  =         2.5278 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       712.5768 
-E_coul   =     14917.2851 E_long   =    -19647.9480 Press    =     -1029.1293 
-Volume   =     10819.0167 
-SHAKE stats (type/ave/delta) on step 111000
-  3 1.00007 6.02659e-06
-  4 109.47 0.000446882
----------------- Step   111000 ----- CPU =    312.5543 (sec) ----------------
-TotEng   =     -3389.3768 KinEng   =       614.2951 Temp     =       283.0814 
-PotEng   =     -4003.6719 E_bond   =         0.9468 E_angle  =         4.0070 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       723.7441 
-E_coul   =     14918.5610 E_long   =    -19650.9309 Press    =      -352.7793 
-Volume   =     10735.6075 
-SHAKE stats (type/ave/delta) on step 112000
-  3 1.00002 7.13495e-06
-  4 109.47 0.000657047
----------------- Step   112000 ----- CPU =    315.4121 (sec) ----------------
-TotEng   =     -3335.8125 KinEng   =       650.3959 Temp     =       299.7175 
-PotEng   =     -3986.2083 E_bond   =         1.2843 E_angle  =         2.4963 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       747.1745 
-E_coul   =     14908.6166 E_long   =    -19645.7800 Press    =       354.8442 
-Volume   =     10742.8070 
-SHAKE stats (type/ave/delta) on step 113000
-  3 0.999895 3.58812e-06
-  4 109.47 0.000392844
----------------- Step   113000 ----- CPU =    318.2444 (sec) ----------------
-TotEng   =     -3351.5024 KinEng   =       667.7221 Temp     =       307.7018 
-PotEng   =     -4019.2245 E_bond   =         2.3475 E_angle  =         2.1195 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       723.7820 
-E_coul   =     14903.5519 E_long   =    -19651.0254 Press    =     -1002.1213 
-Volume   =     11011.3678 
-SHAKE stats (type/ave/delta) on step 114000
-  3 0.999968 4.11216e-06
-  4 109.47 0.000358887
----------------- Step   114000 ----- CPU =    321.0509 (sec) ----------------
-TotEng   =     -3287.5283 KinEng   =       670.4867 Temp     =       308.9758 
-PotEng   =     -3958.0150 E_bond   =         1.8651 E_angle  =         2.8354 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       758.7148 
-E_coul   =     14927.3977 E_long   =    -19648.8280 Press    =       797.5779 
-Volume   =     10680.0542 
-SHAKE stats (type/ave/delta) on step 115000
-  3 1.00008 4.89044e-06
-  4 109.47 0.000416198
----------------- Step   115000 ----- CPU =    323.9390 (sec) ----------------
-TotEng   =     -3379.3831 KinEng   =       663.0737 Temp     =       305.5597 
-PotEng   =     -4042.4568 E_bond   =         2.0928 E_angle  =         2.0543 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       763.2600 
-E_coul   =     14843.0433 E_long   =    -19652.9073 Press    =      -109.5606 
-Volume   =     10813.7567 
-SHAKE stats (type/ave/delta) on step 116000
-  3 0.999949 6.67338e-06
-  4 109.47 0.000442962
----------------- Step   116000 ----- CPU =    326.7976 (sec) ----------------
-TotEng   =     -3408.5080 KinEng   =       623.1313 Temp     =       287.1533 
-PotEng   =     -4031.6393 E_bond   =         3.0068 E_angle  =         2.1078 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       767.4326 
-E_coul   =     14845.7238 E_long   =    -19649.9104 Press    =       -51.3049 
-Volume   =     10937.1065 
-SHAKE stats (type/ave/delta) on step 117000
-  3 0.999984 9.78676e-06
-  4 109.47 0.000761257
----------------- Step   117000 ----- CPU =    329.7154 (sec) ----------------
-TotEng   =     -3283.5473 KinEng   =       661.3339 Temp     =       304.7580 
-PotEng   =     -3944.8812 E_bond   =         2.1367 E_angle  =         3.0330 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       687.8745 
-E_coul   =     15010.0507 E_long   =    -19647.9762 Press    =      -933.9449 
-Volume   =     10854.3014 
-SHAKE stats (type/ave/delta) on step 118000
-  3 1.00002 1.08563e-05
-  4 109.47 0.000821757
----------------- Step   118000 ----- CPU =    332.5940 (sec) ----------------
-TotEng   =     -3296.2547 KinEng   =       652.3693 Temp     =       300.6269 
-PotEng   =     -3948.6240 E_bond   =         1.8071 E_angle  =         2.1744 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       749.1554 
-E_coul   =     14946.1368 E_long   =    -19647.8977 Press    =       488.5647 
-Volume   =     10917.2500 
-SHAKE stats (type/ave/delta) on step 119000
-  3 1.00011 9.19604e-06
-  4 109.47 0.00104005
----------------- Step   119000 ----- CPU =    335.4722 (sec) ----------------
-TotEng   =     -3315.2194 KinEng   =       669.8728 Temp     =       308.6929 
-PotEng   =     -3985.0922 E_bond   =         3.3797 E_angle  =         3.1031 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       768.1216 
-E_coul   =     14889.9364 E_long   =    -19649.6330 Press    =       135.2995 
-Volume   =     11099.6605 
-SHAKE stats (type/ave/delta) on step 120000
-  3 0.999958 1.31838e-05
-  4 109.47 0.00075364
----------------- Step   120000 ----- CPU =    338.4511 (sec) ----------------
-TotEng   =     -3402.1577 KinEng   =       642.9026 Temp     =       296.2644 
-PotEng   =     -4045.0603 E_bond   =         1.9016 E_angle  =         4.4790 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       770.4532 
-E_coul   =     14827.6826 E_long   =    -19649.5768 Press    =       253.0993 
-Volume   =     10684.7272 
-SHAKE stats (type/ave/delta) on step 121000
-  3 1.00002 1.31206e-05
-  4 109.47 0.00156765
----------------- Step   121000 ----- CPU =    341.3753 (sec) ----------------
-TotEng   =     -3358.2161 KinEng   =       661.4761 Temp     =       304.8235 
-PotEng   =     -4019.6922 E_bond   =         2.0425 E_angle  =         4.0841 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       759.1553 
-E_coul   =     14863.1493 E_long   =    -19648.1234 Press    =       133.5763 
-Volume   =     10752.8225 
-SHAKE stats (type/ave/delta) on step 122000
-  3 0.999976 1.39821e-05
-  4 109.47 0.00146379
----------------- Step   122000 ----- CPU =    344.3216 (sec) ----------------
-TotEng   =     -3412.2848 KinEng   =       630.4846 Temp     =       290.5419 
-PotEng   =     -4042.7694 E_bond   =         1.6751 E_angle  =         3.0828 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       807.1837 
-E_coul   =     14796.2420 E_long   =    -19650.9529 Press    =      1362.4039 
-Volume   =     10521.9255 
-SHAKE stats (type/ave/delta) on step 123000
-  3 1.00003 5.01466e-06
-  4 109.47 0.000477134
----------------- Step   123000 ----- CPU =    347.4180 (sec) ----------------
-TotEng   =     -3298.1104 KinEng   =       659.8172 Temp     =       304.0591 
-PotEng   =     -3957.9276 E_bond   =         1.1142 E_angle  =         2.0119 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       798.7336 
-E_coul   =     14887.2972 E_long   =    -19647.0845 Press    =      1568.8728 
-Volume   =     10710.7699 
-SHAKE stats (type/ave/delta) on step 124000
-  3 0.999967 3.97737e-06
-  4 109.47 0.000389807
----------------- Step   124000 ----- CPU =    350.3575 (sec) ----------------
-TotEng   =     -3380.9106 KinEng   =       655.9856 Temp     =       302.2934 
-PotEng   =     -4036.8962 E_bond   =         0.9641 E_angle  =         3.1990 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       774.2674 
-E_coul   =     14834.6126 E_long   =    -19649.9393 Press    =        91.6377 
-Volume   =     10838.4261 
-SHAKE stats (type/ave/delta) on step 125000
-  3 1.00009 5.42587e-06
-  4 109.47 0.000636644
----------------- Step   125000 ----- CPU =    353.2977 (sec) ----------------
-TotEng   =     -3310.5518 KinEng   =       668.0750 Temp     =       307.8644 
-PotEng   =     -3978.6268 E_bond   =         1.1085 E_angle  =         2.0047 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       764.6991 
-E_coul   =     14903.3071 E_long   =    -19649.7462 Press    =       921.0017 
-Volume   =     10610.5443 
-SHAKE stats (type/ave/delta) on step 126000
-  3 0.99995 7.29462e-06
-  4 109.47 0.000745187
----------------- Step   126000 ----- CPU =    356.1143 (sec) ----------------
-TotEng   =     -3336.2063 KinEng   =       665.9103 Temp     =       306.8669 
-PotEng   =     -4002.1165 E_bond   =         2.0266 E_angle  =         2.9695 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       735.2295 
-E_coul   =     14907.1441 E_long   =    -19649.4863 Press    =      -163.9683 
-Volume   =     10951.0163 
-SHAKE stats (type/ave/delta) on step 127000
-  3 1.00007 4.30718e-06
-  4 109.47 0.000404014
----------------- Step   127000 ----- CPU =    358.8681 (sec) ----------------
-TotEng   =     -3311.0276 KinEng   =       691.2990 Temp     =       318.5666 
-PotEng   =     -4002.3266 E_bond   =         2.8244 E_angle  =         2.9947 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       773.5884 
-E_coul   =     14866.7273 E_long   =    -19648.4614 Press    =       662.3098 
-Volume   =     10807.4695 
-SHAKE stats (type/ave/delta) on step 128000
-  3 0.999982 7.13464e-06
-  4 109.47 0.000597511
----------------- Step   128000 ----- CPU =    361.7496 (sec) ----------------
-TotEng   =     -3352.7710 KinEng   =       644.6757 Temp     =       297.0815 
-PotEng   =     -3997.4468 E_bond   =         2.2142 E_angle  =         2.2022 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       764.0954 
-E_coul   =     14882.7711 E_long   =    -19648.7296 Press    =       363.9664 
-Volume   =     10888.0054 
-SHAKE stats (type/ave/delta) on step 129000
-  3 0.99993 4.0985e-06
-  4 109.47 0.000372172
----------------- Step   129000 ----- CPU =    364.7123 (sec) ----------------
-TotEng   =     -3351.8619 KinEng   =       641.2956 Temp     =       295.5239 
-PotEng   =     -3993.1576 E_bond   =         1.6266 E_angle  =         2.8503 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       818.7966 
-E_coul   =     14834.6614 E_long   =    -19651.0925 Press    =      1127.5247 
-Volume   =     10791.4772 
-SHAKE stats (type/ave/delta) on step 130000
-  3 1.00001 4.08038e-06
-  4 109.47 0.000342904
----------------- Step   130000 ----- CPU =    367.5316 (sec) ----------------
-TotEng   =     -3399.6920 KinEng   =       646.4035 Temp     =       297.8777 
-PotEng   =     -4046.0955 E_bond   =         2.3509 E_angle  =         3.7676 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       756.5704 
-E_coul   =     14839.4612 E_long   =    -19648.2455 Press    =      -308.9786 
-Volume   =     10853.7158 
-SHAKE stats (type/ave/delta) on step 131000
-  3 1.00008 4.33291e-06
-  4 109.47 0.000410654
----------------- Step   131000 ----- CPU =    370.3582 (sec) ----------------
-TotEng   =     -3344.2868 KinEng   =       634.1110 Temp     =       292.2131 
-PotEng   =     -3978.3978 E_bond   =         1.8194 E_angle  =         2.3636 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       790.8479 
-E_coul   =     14872.6584 E_long   =    -19646.0873 Press    =       837.2342 
-Volume   =     10872.9023 
-SHAKE stats (type/ave/delta) on step 132000
-  3 0.99995 6.33458e-06
-  4 109.47 0.000485982
----------------- Step   132000 ----- CPU =    373.2135 (sec) ----------------
-TotEng   =     -3372.7870 KinEng   =       640.2160 Temp     =       295.0264 
-PotEng   =     -4013.0029 E_bond   =         1.3283 E_angle  =         1.9444 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       816.2831 
-E_coul   =     14817.0276 E_long   =    -19649.5864 Press    =      1729.0361 
-Volume   =     10653.4629 
-SHAKE stats (type/ave/delta) on step 133000
-  3 0.999927 1.35528e-05
-  4 109.47 0.00156091
----------------- Step   133000 ----- CPU =    376.0736 (sec) ----------------
-TotEng   =     -3333.4193 KinEng   =       641.8132 Temp     =       295.7624 
-PotEng   =     -3975.2325 E_bond   =         2.4822 E_angle  =         0.8728 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       733.2895 
-E_coul   =     14936.5572 E_long   =    -19648.4342 Press    =      -506.6968 
-Volume   =     11052.3324 
-SHAKE stats (type/ave/delta) on step 134000
-  3 0.999845 7.44533e-06
-  4 109.47 0.000984331
----------------- Step   134000 ----- CPU =    378.8744 (sec) ----------------
-TotEng   =     -3428.9523 KinEng   =       627.1701 Temp     =       289.0145 
-PotEng   =     -4056.1223 E_bond   =         1.3941 E_angle  =         2.1856 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       755.7932 
-E_coul   =     14832.3333 E_long   =    -19647.8285 Press    =      -105.2403 
-Volume   =     10744.5576 
-SHAKE stats (type/ave/delta) on step 135000
-  3 1.00007 1.3242e-05
-  4 109.47 0.00126451
----------------- Step   135000 ----- CPU =    381.8629 (sec) ----------------
-TotEng   =     -3365.7241 KinEng   =       661.5519 Temp     =       304.8585 
-PotEng   =     -4027.2760 E_bond   =         0.9509 E_angle  =         2.1174 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       749.3858 
-E_coul   =     14869.8016 E_long   =    -19649.5317 Press    =      -182.0388 
-Volume   =     10836.7808 
-SHAKE stats (type/ave/delta) on step 136000
-  3 1.00003 6.33576e-06
-  4 109.47 0.000487276
----------------- Step   136000 ----- CPU =    384.6866 (sec) ----------------
-TotEng   =     -3316.3337 KinEng   =       645.5406 Temp     =       297.4801 
-PotEng   =     -3961.8743 E_bond   =         1.7902 E_angle  =         1.6367 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       755.6286 
-E_coul   =     14928.9169 E_long   =    -19649.8467 Press    =       333.1572 
-Volume   =     10888.0017 
-SHAKE stats (type/ave/delta) on step 137000
-  3 0.999912 1.05831e-05
-  4 109.47 0.00118487
----------------- Step   137000 ----- CPU =    387.5048 (sec) ----------------
-TotEng   =     -3415.6512 KinEng   =       608.8554 Temp     =       280.5747 
-PotEng   =     -4024.5066 E_bond   =         1.1703 E_angle  =         3.0160 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       739.1438 
-E_coul   =     14880.5243 E_long   =    -19648.3611 Press    =      -477.4920 
-Volume   =     10809.3650 
-SHAKE stats (type/ave/delta) on step 138000
-  3 1.00009 5.60874e-06
-  4 109.47 0.000541721
----------------- Step   138000 ----- CPU =    390.2782 (sec) ----------------
-TotEng   =     -3374.5214 KinEng   =       643.4511 Temp     =       296.5172 
-PotEng   =     -4017.9725 E_bond   =         1.6446 E_angle  =         3.6487 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       756.9833 
-E_coul   =     14869.3790 E_long   =    -19649.6281 Press    =        75.3486 
-Volume   =     10746.7869 
-SHAKE stats (type/ave/delta) on step 139000
-  3 0.99993 4.42581e-06
-  4 109.47 0.000360954
----------------- Step   139000 ----- CPU =    393.0645 (sec) ----------------
-TotEng   =     -3438.6783 KinEng   =       615.7623 Temp     =       283.7575 
-PotEng   =     -4054.4406 E_bond   =         3.5905 E_angle  =         2.2099 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       756.9253 
-E_coul   =     14831.3563 E_long   =    -19648.5226 Press    =      -610.8051 
-Volume   =     10800.6019 
-SHAKE stats (type/ave/delta) on step 140000
-  3 1.00004 9.11876e-06
-  4 109.47 0.000732383
----------------- Step   140000 ----- CPU =    395.8889 (sec) ----------------
-TotEng   =     -3317.1708 KinEng   =       660.0530 Temp     =       304.1677 
-PotEng   =     -3977.2239 E_bond   =         1.7952 E_angle  =         3.1246 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       791.5720 
-E_coul   =     14875.9529 E_long   =    -19649.6686 Press    =       780.6966 
-Volume   =     10879.1498 
-SHAKE stats (type/ave/delta) on step 141000
-  3 1.00014 3.76106e-06
-  4 109.47 0.000401348
----------------- Step   141000 ----- CPU =    398.6401 (sec) ----------------
-TotEng   =     -3395.2103 KinEng   =       633.6753 Temp     =       292.0123 
-PotEng   =     -4028.8856 E_bond   =         1.2727 E_angle  =         2.0187 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       735.7413 
-E_coul   =     14882.9956 E_long   =    -19650.9139 Press    =      -698.7496 
-Volume   =     10972.6122 
-SHAKE stats (type/ave/delta) on step 142000
-  3 1.00007 4.14381e-06
-  4 109.47 0.000365239
----------------- Step   142000 ----- CPU =    401.4117 (sec) ----------------
-TotEng   =     -3366.8351 KinEng   =       656.6461 Temp     =       302.5977 
-PotEng   =     -4023.4812 E_bond   =         0.8123 E_angle  =         2.5082 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       818.6978 
-E_coul   =     14803.8860 E_long   =    -19649.3855 Press    =      1446.4985 
-Volume   =     10760.7112 
-SHAKE stats (type/ave/delta) on step 143000
-  3 1.00001 5.39374e-06
-  4 109.47 0.000559923
----------------- Step   143000 ----- CPU =    404.2265 (sec) ----------------
-TotEng   =     -3318.0999 KinEng   =       661.2403 Temp     =       304.7149 
-PotEng   =     -3979.3402 E_bond   =         1.7063 E_angle  =         2.8734 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       772.3661 
-E_coul   =     14893.1256 E_long   =    -19649.4115 Press    =       644.5618 
-Volume   =     10847.7284 
-SHAKE stats (type/ave/delta) on step 144000
-  3 0.999926 8.96991e-06
-  4 109.47 0.000826247
----------------- Step   144000 ----- CPU =    407.1079 (sec) ----------------
-TotEng   =     -3367.6065 KinEng   =       663.7206 Temp     =       305.8579 
-PotEng   =     -4031.3271 E_bond   =         2.5585 E_angle  =         2.9059 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       796.4973 
-E_coul   =     14819.5269 E_long   =    -19652.8157 Press    =       807.1259 
-Volume   =     10844.6772 
-SHAKE stats (type/ave/delta) on step 145000
-  3 0.999966 4.72104e-06
-  4 109.47 0.000406895
----------------- Step   145000 ----- CPU =    409.9807 (sec) ----------------
-TotEng   =     -3363.1310 KinEng   =       647.4227 Temp     =       298.3474 
-PotEng   =     -4010.5537 E_bond   =         4.2644 E_angle  =         1.7813 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       767.8629 
-E_coul   =     14865.3827 E_long   =    -19649.8449 Press    =      -228.6055 
-Volume   =     10946.4158 
-SHAKE stats (type/ave/delta) on step 146000
-  3 0.999922 5.68648e-06
-  4 109.47 0.000444461
----------------- Step   146000 ----- CPU =    412.9306 (sec) ----------------
-TotEng   =     -3388.9402 KinEng   =       634.7987 Temp     =       292.5299 
-PotEng   =     -4023.7389 E_bond   =         1.3428 E_angle  =         4.7655 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       748.5848 
-E_coul   =     14872.2345 E_long   =    -19650.6665 Press    =      -407.6983 
-Volume   =     10897.8798 
-SHAKE stats (type/ave/delta) on step 147000
-  3 1.00006 9.06832e-06
-  4 109.47 0.000782622
----------------- Step   147000 ----- CPU =    415.7935 (sec) ----------------
-TotEng   =     -3372.5911 KinEng   =       648.2524 Temp     =       298.7298 
-PotEng   =     -4020.8436 E_bond   =         2.3788 E_angle  =         2.8823 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       729.3657 
-E_coul   =     14894.5418 E_long   =    -19650.0122 Press    =      -641.1690 
-Volume   =     10804.9997 
-SHAKE stats (type/ave/delta) on step 148000
-  3 1.00005 6.36185e-06
-  4 109.47 0.000489756
----------------- Step   148000 ----- CPU =    418.6001 (sec) ----------------
-TotEng   =     -3351.2945 KinEng   =       663.4155 Temp     =       305.7173 
-PotEng   =     -4014.7101 E_bond   =         1.5541 E_angle  =         4.2408 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       732.7845 
-E_coul   =     14895.2332 E_long   =    -19648.5227 Press    =      -713.3418 
-Volume   =     10820.7555 
-SHAKE stats (type/ave/delta) on step 149000
-  3 0.999979 3.95698e-06
-  4 109.47 0.000376081
----------------- Step   149000 ----- CPU =    421.3873 (sec) ----------------
-TotEng   =     -3346.1959 KinEng   =       664.8123 Temp     =       306.3609 
-PotEng   =     -4011.0081 E_bond   =         3.2804 E_angle  =         2.1136 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       773.5986 
-E_coul   =     14861.5777 E_long   =    -19651.5784 Press    =       -11.5196 
-Volume   =     10882.8894 
-SHAKE stats (type/ave/delta) on step 150000
-  3 1.00007 4.16847e-06
-  4 109.47 0.000373606
----------------- Step   150000 ----- CPU =    424.2702 (sec) ----------------
-TotEng   =     -3360.9602 KinEng   =       626.0637 Temp     =       288.5047 
-PotEng   =     -3987.0239 E_bond   =         3.3454 E_angle  =         2.6133 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       760.6336 
-E_coul   =     14893.2132 E_long   =    -19646.8293 Press    =       116.7254 
-Volume   =     10905.9003 
-SHAKE stats (type/ave/delta) on step 151000
-  3 1.00004 1.30514e-05
-  4 109.47 0.00106338
----------------- Step   151000 ----- CPU =    427.1219 (sec) ----------------
-TotEng   =     -3357.2064 KinEng   =       648.1108 Temp     =       298.6645 
-PotEng   =     -4005.3173 E_bond   =         2.6087 E_angle  =         4.9465 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       745.9291 
-E_coul   =     14888.8226 E_long   =    -19647.6241 Press    =      -435.2689 
-Volume   =     10956.7062 
-SHAKE stats (type/ave/delta) on step 152000
-  3 0.999988 3.63235e-06
-  4 109.47 0.000378773
----------------- Step   152000 ----- CPU =    429.9736 (sec) ----------------
-TotEng   =     -3366.6833 KinEng   =       640.7018 Temp     =       295.2503 
-PotEng   =     -4007.3852 E_bond   =         2.5931 E_angle  =         4.1481 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       813.0516 
-E_coul   =     14820.2543 E_long   =    -19647.4322 Press    =      1252.3695 
-Volume   =     10761.0608 
-SHAKE stats (type/ave/delta) on step 153000
-  3 0.99999 1.18265e-05
-  4 109.47 0.00122796
----------------- Step   153000 ----- CPU =    432.7753 (sec) ----------------
-TotEng   =     -3308.9375 KinEng   =       664.8192 Temp     =       306.3641 
-PotEng   =     -3973.7567 E_bond   =         1.4978 E_angle  =         2.8252 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       717.8637 
-E_coul   =     14950.9384 E_long   =    -19646.8818 Press    =      -158.1065 
-Volume   =     10718.3716 
-SHAKE stats (type/ave/delta) on step 154000
-  3 0.999971 4.90208e-06
-  4 109.47 0.00046577
----------------- Step   154000 ----- CPU =    435.6352 (sec) ----------------
-TotEng   =     -3381.6757 KinEng   =       629.6654 Temp     =       290.1644 
-PotEng   =     -4011.3411 E_bond   =         2.0120 E_angle  =         2.1582 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       746.2914 
-E_coul   =     14886.6181 E_long   =    -19648.4208 Press    =      -207.8094 
-Volume   =     10813.6902 
-SHAKE stats (type/ave/delta) on step 155000
-  3 1.00014 9.85129e-06
-  4 109.47 0.000686275
----------------- Step   155000 ----- CPU =    438.5049 (sec) ----------------
-TotEng   =     -3308.4686 KinEng   =       703.2829 Temp     =       324.0891 
-PotEng   =     -4011.7515 E_bond   =         3.7407 E_angle  =         5.1863 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       808.2712 
-E_coul   =     14818.9903 E_long   =    -19647.9401 Press    =       606.6825 
-Volume   =     10975.1780 
-SHAKE stats (type/ave/delta) on step 156000
-  3 1.00001 4.96894e-06
-  4 109.47 0.000504239
----------------- Step   156000 ----- CPU =    441.5420 (sec) ----------------
-TotEng   =     -3355.6833 KinEng   =       660.7024 Temp     =       304.4670 
-PotEng   =     -4016.3857 E_bond   =         4.0138 E_angle  =         3.9287 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       739.5701 
-E_coul   =     14885.6876 E_long   =    -19649.5860 Press    =      -443.0860 
-Volume   =     10935.8670 
-SHAKE stats (type/ave/delta) on step 157000
-  3 0.999999 5.84259e-06
-  4 109.47 0.000672126
----------------- Step   157000 ----- CPU =    444.3503 (sec) ----------------
-TotEng   =     -3391.9629 KinEng   =       626.0699 Temp     =       288.5075 
-PotEng   =     -4018.0328 E_bond   =         2.4217 E_angle  =         4.1145 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       787.1254 
-E_coul   =     14834.0988 E_long   =    -19645.7933 Press    =        85.9101 
-Volume   =     10938.8479 
-SHAKE stats (type/ave/delta) on step 158000
-  3 1.00015 1.22356e-05
-  4 109.47 0.00111328
----------------- Step   158000 ----- CPU =    447.2166 (sec) ----------------
-TotEng   =     -3270.1383 KinEng   =       666.1550 Temp     =       306.9797 
-PotEng   =     -3936.2933 E_bond   =         7.4240 E_angle  =         4.3334 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       744.1171 
-E_coul   =     14956.0884 E_long   =    -19648.2562 Press    =       719.6416 
-Volume   =     10778.0284 
-SHAKE stats (type/ave/delta) on step 159000
-  3 0.999855 1.06391e-05
-  4 109.47 0.000944476
----------------- Step   159000 ----- CPU =    449.9883 (sec) ----------------
-TotEng   =     -3360.7954 KinEng   =       642.2085 Temp     =       295.9446 
-PotEng   =     -4003.0039 E_bond   =         4.5873 E_angle  =         4.2517 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       756.0479 
-E_coul   =     14877.1313 E_long   =    -19645.0221 Press    =      -500.8303 
-Volume   =     10946.5130 
-SHAKE stats (type/ave/delta) on step 160000
-  3 1.00002 5.38479e-06
-  4 109.47 0.000465828
----------------- Step   160000 ----- CPU =    452.8063 (sec) ----------------
-TotEng   =     -3366.5632 KinEng   =       639.1064 Temp     =       294.5150 
-PotEng   =     -4005.6696 E_bond   =         2.1337 E_angle  =         5.7508 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       782.3357 
-E_coul   =     14854.6193 E_long   =    -19650.5090 Press    =       567.0527 
-Volume   =     10813.2235 
-SHAKE stats (type/ave/delta) on step 161000
-  3 1.00001 6.22225e-06
-  4 109.47 0.000673283
----------------- Step   161000 ----- CPU =    455.6015 (sec) ----------------
-TotEng   =     -3405.1737 KinEng   =       664.9182 Temp     =       306.4097 
-PotEng   =     -4070.0919 E_bond   =         3.8302 E_angle  =         3.8066 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       779.2219 
-E_coul   =     14791.8774 E_long   =    -19648.8280 Press    =       120.9195 
-Volume   =     10787.8068 
-SHAKE stats (type/ave/delta) on step 162000
-  3 0.999781 1.14142e-05
-  4 109.47 0.00137064
----------------- Step   162000 ----- CPU =    458.4733 (sec) ----------------
-TotEng   =     -3319.0412 KinEng   =       657.5405 Temp     =       303.0099 
-PotEng   =     -3976.5818 E_bond   =         4.3882 E_angle  =         3.1552 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       744.5127 
-E_coul   =     14920.4579 E_long   =    -19649.0958 Press    =       235.6901 
-Volume   =     10879.2516 
-SHAKE stats (type/ave/delta) on step 163000
-  3 0.999853 4.92631e-06
-  4 109.47 0.000467988
----------------- Step   163000 ----- CPU =    461.3210 (sec) ----------------
-TotEng   =     -3322.5029 KinEng   =       666.8716 Temp     =       307.3099 
-PotEng   =     -3989.3745 E_bond   =         3.1016 E_angle  =         4.0560 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       759.4231 
-E_coul   =     14892.4036 E_long   =    -19648.3588 Press    =       352.6104 
-Volume   =     10767.7260 
-SHAKE stats (type/ave/delta) on step 164000
-  3 0.999958 4.84595e-06
-  4 109.47 0.000346712
----------------- Step   164000 ----- CPU =    464.1309 (sec) ----------------
-TotEng   =     -3356.7181 KinEng   =       642.5990 Temp     =       296.1245 
-PotEng   =     -3999.3172 E_bond   =         6.2999 E_angle  =         3.2443 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       807.2856 
-E_coul   =     14831.0204 E_long   =    -19647.1674 Press    =       684.8848 
-Volume   =     10870.4946 
-SHAKE stats (type/ave/delta) on step 165000
-  3 1.00011 4.76015e-06
-  4 109.47 0.000471125
----------------- Step   165000 ----- CPU =    467.0843 (sec) ----------------
-TotEng   =     -3400.3435 KinEng   =       635.3870 Temp     =       292.8011 
-PotEng   =     -4035.7305 E_bond   =         2.0425 E_angle  =         4.5171 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       752.8586 
-E_coul   =     14854.8063 E_long   =    -19649.9549 Press    =       -14.4934 
-Volume   =     10781.1342 
-SHAKE stats (type/ave/delta) on step 166000
-  3 1.00002 1.05397e-05
-  4 109.47 0.0013096
----------------- Step   166000 ----- CPU =    469.9978 (sec) ----------------
-TotEng   =     -3381.5103 KinEng   =       661.7364 Temp     =       304.9435 
-PotEng   =     -4043.2467 E_bond   =         1.7213 E_angle  =         3.6799 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       767.7510 
-E_coul   =     14833.0702 E_long   =    -19649.4692 Press    =      -132.8964 
-Volume   =     10943.7497 
-SHAKE stats (type/ave/delta) on step 167000
-  3 1.00003 3.96149e-06
-  4 109.47 0.000354541
----------------- Step   167000 ----- CPU =    472.9328 (sec) ----------------
-TotEng   =     -3382.5886 KinEng   =       656.3248 Temp     =       302.4497 
-PotEng   =     -4038.9134 E_bond   =         2.7113 E_angle  =         2.7869 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       750.5403 
-E_coul   =     14851.9555 E_long   =    -19646.9075 Press    =      -535.6958 
-Volume   =     10988.5721 
-SHAKE stats (type/ave/delta) on step 168000
-  3 1 3.86783e-06
-  4 109.47 0.000343873
----------------- Step   168000 ----- CPU =    475.6888 (sec) ----------------
-TotEng   =     -3323.8134 KinEng   =       674.6785 Temp     =       310.9075 
-PotEng   =     -3998.4919 E_bond   =         4.2913 E_angle  =         2.9879 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       742.4156 
-E_coul   =     14903.3512 E_long   =    -19651.5378 Press    =        83.6382 
-Volume   =     10699.6339 
-SHAKE stats (type/ave/delta) on step 169000
-  3 1.00006 7.00205e-06
-  4 109.47 0.000699791
----------------- Step   169000 ----- CPU =    478.5111 (sec) ----------------
-TotEng   =     -3461.4633 KinEng   =       619.4801 Temp     =       285.4708 
-PotEng   =     -4080.9434 E_bond   =         1.7451 E_angle  =         4.7411 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       843.9077 
-E_coul   =     14717.8319 E_long   =    -19649.1691 Press    =      1229.8643 
-Volume   =     10781.4914 
-SHAKE stats (type/ave/delta) on step 170000
-  3 1 5.39376e-06
-  4 109.47 0.000674067
----------------- Step   170000 ----- CPU =    481.3298 (sec) ----------------
-TotEng   =     -3349.5712 KinEng   =       665.1564 Temp     =       306.5195 
-PotEng   =     -4014.7276 E_bond   =         2.3987 E_angle  =         5.1528 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       748.4772 
-E_coul   =     14879.6861 E_long   =    -19650.4424 Press    =      -110.1543 
-Volume   =     10813.1106 
-SHAKE stats (type/ave/delta) on step 171000
-  3 1.00008 4.69246e-06
-  4 109.47 0.000387361
----------------- Step   171000 ----- CPU =    484.1609 (sec) ----------------
-TotEng   =     -3407.6162 KinEng   =       639.7903 Temp     =       294.8302 
-PotEng   =     -4047.4065 E_bond   =         1.7437 E_angle  =         4.6063 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       728.2680 
-E_coul   =     14868.3609 E_long   =    -19650.3853 Press    =     -1086.9516 
-Volume   =     10944.2745 
-SHAKE stats (type/ave/delta) on step 172000
-  3 1.00004 7.91088e-06
-  4 109.47 0.00073022
----------------- Step   172000 ----- CPU =    486.9918 (sec) ----------------
-TotEng   =     -3323.5308 KinEng   =       636.7179 Temp     =       293.4144 
-PotEng   =     -3960.2487 E_bond   =         5.8167 E_angle  =         2.9217 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       786.8304 
-E_coul   =     14891.8083 E_long   =    -19647.6257 Press    =       639.0551 
-Volume   =     11169.6696 
-SHAKE stats (type/ave/delta) on step 173000
-  3 1.00005 1.69305e-05
-  4 109.47 0.00113597
----------------- Step   173000 ----- CPU =    489.8023 (sec) ----------------
-TotEng   =     -3359.5374 KinEng   =       645.9471 Temp     =       297.6674 
-PotEng   =     -4005.4846 E_bond   =         4.0073 E_angle  =         3.9895 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       754.8045 
-E_coul   =     14882.2495 E_long   =    -19650.5353 Press    =      -148.0193 
-Volume   =     11054.7705 
-SHAKE stats (type/ave/delta) on step 174000
-  3 0.999958 3.48992e-06
-  4 109.47 0.000369613
----------------- Step   174000 ----- CPU =    492.6193 (sec) ----------------
-TotEng   =     -3353.2452 KinEng   =       685.6374 Temp     =       315.9576 
-PotEng   =     -4038.8826 E_bond   =         2.6406 E_angle  =         4.0627 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       731.2627 
-E_coul   =     14873.2560 E_long   =    -19650.1045 Press    =      -591.1497 
-Volume   =     10873.9607 
-SHAKE stats (type/ave/delta) on step 175000
-  3 0.999971 3.78085e-06
-  4 109.47 0.000375923
----------------- Step   175000 ----- CPU =    495.4571 (sec) ----------------
-TotEng   =     -3361.6846 KinEng   =       666.6370 Temp     =       307.2018 
-PotEng   =     -4028.3216 E_bond   =         5.7084 E_angle  =         4.5399 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       817.6078 
-E_coul   =     14792.7533 E_long   =    -19648.9311 Press    =      1416.1106 
-Volume   =     10672.7540 
-SHAKE stats (type/ave/delta) on step 176000
-  3 1.00002 5.84469e-06
-  4 109.47 0.000513454
----------------- Step   176000 ----- CPU =    498.3004 (sec) ----------------
-TotEng   =     -3346.1688 KinEng   =       647.1041 Temp     =       298.2006 
-PotEng   =     -3993.2729 E_bond   =         7.5713 E_angle  =         3.5178 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       718.8986 
-E_coul   =     14928.8066 E_long   =    -19652.0672 Press    =      -628.9236 
-Volume   =     10995.9604 
-SHAKE stats (type/ave/delta) on step 177000
-  3 1.00007 4.44462e-06
-  4 109.47 0.000442066
----------------- Step   177000 ----- CPU =    501.1011 (sec) ----------------
-TotEng   =     -3394.1907 KinEng   =       660.1516 Temp     =       304.2132 
-PotEng   =     -4054.3423 E_bond   =         2.5959 E_angle  =         5.6859 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       794.9653 
-E_coul   =     14788.6648 E_long   =    -19646.2542 Press    =      -114.6074 
-Volume   =     11178.4924 
-SHAKE stats (type/ave/delta) on step 178000
-  3 1.00009 1.11355e-05
-  4 109.47 0.000821984
----------------- Step   178000 ----- CPU =    503.9511 (sec) ----------------
-TotEng   =     -3331.2139 KinEng   =       662.7695 Temp     =       305.4195 
-PotEng   =     -3993.9834 E_bond   =         3.6704 E_angle  =         3.4503 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       778.4285 
-E_coul   =     14869.1797 E_long   =    -19648.7123 Press    =      1130.2103 
-Volume   =     10572.9596 
-SHAKE stats (type/ave/delta) on step 179000
-  3 0.999997 4.14248e-06
-  4 109.47 0.000390946
----------------- Step   179000 ----- CPU =    506.9704 (sec) ----------------
-TotEng   =     -3341.6872 KinEng   =       668.3532 Temp     =       307.9926 
-PotEng   =     -4010.0404 E_bond   =         2.8992 E_angle  =         2.3141 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       741.3851 
-E_coul   =     14892.8858 E_long   =    -19649.5246 Press    =      -270.9834 
-Volume   =     10724.1440 
-SHAKE stats (type/ave/delta) on step 180000
-  3 1.00011 3.75722e-06
-  4 109.47 0.000379465
----------------- Step   180000 ----- CPU =    509.8427 (sec) ----------------
-TotEng   =     -3366.5997 KinEng   =       666.9737 Temp     =       307.3570 
-PotEng   =     -4033.5734 E_bond   =         2.1157 E_angle  =         2.5244 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       799.1644 
-E_coul   =     14813.8418 E_long   =    -19651.2197 Press    =       623.8128 
-Volume   =     10762.4335 
-SHAKE stats (type/ave/delta) on step 181000
-  3 0.999863 3.70455e-06
-  4 109.47 0.000391085
----------------- Step   181000 ----- CPU =    512.6390 (sec) ----------------
-TotEng   =     -3330.8343 KinEng   =       635.2548 Temp     =       292.7401 
-PotEng   =     -3966.0891 E_bond   =         2.7289 E_angle  =         4.3942 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       709.5692 
-E_coul   =     14966.9904 E_long   =    -19649.7718 Press    =      -747.3597 
-Volume   =     11090.5070 
-SHAKE stats (type/ave/delta) on step 182000
-  3 0.999931 1.46646e-05
-  4 109.47 0.00145182
----------------- Step   182000 ----- CPU =    515.4055 (sec) ----------------
-TotEng   =     -3344.0330 KinEng   =       667.4476 Temp     =       307.5753 
-PotEng   =     -4011.4807 E_bond   =         3.6664 E_angle  =         5.3966 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       731.1396 
-E_coul   =     14898.0227 E_long   =    -19649.7061 Press    =      -567.1677 
-Volume   =     11044.8466 
-SHAKE stats (type/ave/delta) on step 183000
-  3 1.00002 1.18153e-05
-  4 109.47 0.000628352
----------------- Step   183000 ----- CPU =    518.2471 (sec) ----------------
-TotEng   =     -3340.1773 KinEng   =       665.2160 Temp     =       306.5470 
-PotEng   =     -4005.3933 E_bond   =         2.1244 E_angle  =         6.1628 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       708.7607 
-E_coul   =     14925.8553 E_long   =    -19648.2965 Press    =      -589.3159 
-Volume   =     10703.3279 
-SHAKE stats (type/ave/delta) on step 184000
-  3 1.00005 8.52875e-06
-  4 109.47 0.000878587
----------------- Step   184000 ----- CPU =    521.0532 (sec) ----------------
-TotEng   =     -3271.3435 KinEng   =       695.4975 Temp     =       320.5014 
-PotEng   =     -3966.8409 E_bond   =         3.1405 E_angle  =         6.4107 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       726.9345 
-E_coul   =     14948.4673 E_long   =    -19651.7939 Press    =      -303.0966 
-Volume   =     10971.5940 
-SHAKE stats (type/ave/delta) on step 185000
-  3 0.999964 5.35612e-06
-  4 109.47 0.000509102
----------------- Step   185000 ----- CPU =    523.8909 (sec) ----------------
-TotEng   =     -3378.9136 KinEng   =       639.0441 Temp     =       294.4863 
-PotEng   =     -4017.9577 E_bond   =         2.4923 E_angle  =         5.7079 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       794.6160 
-E_coul   =     14827.1779 E_long   =    -19647.9517 Press    =       314.4065 
-Volume   =     10918.2679 
-SHAKE stats (type/ave/delta) on step 186000
-  3 1.00011 8.69381e-06
-  4 109.47 0.000720818
----------------- Step   186000 ----- CPU =    526.6461 (sec) ----------------
-TotEng   =     -3384.6295 KinEng   =       662.6576 Temp     =       305.3680 
-PotEng   =     -4047.2871 E_bond   =         5.9882 E_angle  =         5.2242 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       803.0524 
-E_coul   =     14787.1593 E_long   =    -19648.7112 Press    =       660.9131 
-Volume   =     10801.6208 
-SHAKE stats (type/ave/delta) on step 187000
-  3 0.999985 1.1111e-05
-  4 109.47 0.00128569
----------------- Step   187000 ----- CPU =    529.3975 (sec) ----------------
-TotEng   =     -3325.9669 KinEng   =       611.5803 Temp     =       281.8304 
-PotEng   =     -3937.5472 E_bond   =         2.1214 E_angle  =         4.5050 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       753.5919 
-E_coul   =     14952.5713 E_long   =    -19650.3367 Press    =       636.0016 
-Volume   =     10829.6709 
-SHAKE stats (type/ave/delta) on step 188000
-  3 0.999962 6.23831e-06
-  4 109.47 0.000522223
----------------- Step   188000 ----- CPU =    532.1564 (sec) ----------------
-TotEng   =     -3355.3212 KinEng   =       648.9006 Temp     =       299.0285 
-PotEng   =     -4004.2219 E_bond   =         3.8785 E_angle  =         5.5144 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       715.7923 
-E_coul   =     14921.6145 E_long   =    -19651.0215 Press    =      -492.9051 
-Volume   =     10638.0611 
-SHAKE stats (type/ave/delta) on step 189000
-  3 1 6.53175e-06
-  4 109.47 0.000566967
----------------- Step   189000 ----- CPU =    535.0676 (sec) ----------------
-TotEng   =     -3345.9834 KinEng   =       646.4622 Temp     =       297.9048 
-PotEng   =     -3992.4457 E_bond   =         2.6449 E_angle  =         4.5441 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       742.7523 
-E_coul   =     14906.5084 E_long   =    -19648.8954 Press    =       175.1026 
-Volume   =     10652.1734 
-SHAKE stats (type/ave/delta) on step 190000
-  3 1.00007 1.25712e-05
-  4 109.47 0.000909027
----------------- Step   190000 ----- CPU =    538.0574 (sec) ----------------
-TotEng   =     -3389.1440 KinEng   =       651.4490 Temp     =       300.2028 
-PotEng   =     -4040.5930 E_bond   =         1.8689 E_angle  =         6.2687 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       773.9913 
-E_coul   =     14827.5538 E_long   =    -19650.2756 Press    =       134.3224 
-Volume   =     10900.1081 
-SHAKE stats (type/ave/delta) on step 191000
-  3 0.999947 8.41908e-06
-  4 109.47 0.00126922
----------------- Step   191000 ----- CPU =    540.9224 (sec) ----------------
-TotEng   =     -3359.0558 KinEng   =       634.0611 Temp     =       292.1900 
-PotEng   =     -3993.1168 E_bond   =         2.4072 E_angle  =         5.8683 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       703.5481 
-E_coul   =     14942.8832 E_long   =    -19647.8237 Press    =     -1374.8003 
-Volume   =     11109.3614 
-SHAKE stats (type/ave/delta) on step 192000
-  3 1.00001 6.21202e-06
-  4 109.47 0.000460176
----------------- Step   192000 ----- CPU =    543.7399 (sec) ----------------
-TotEng   =     -3319.9059 KinEng   =       652.8817 Temp     =       300.8630 
-PotEng   =     -3972.7876 E_bond   =         2.4704 E_angle  =         3.5686 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       743.1764 
-E_coul   =     14928.7105 E_long   =    -19650.7135 Press    =       109.0262 
-Volume   =     11022.8011 
-SHAKE stats (type/ave/delta) on step 193000
-  3 1.00013 5.65861e-06
-  4 109.47 0.000563803
----------------- Step   193000 ----- CPU =    546.5804 (sec) ----------------
-TotEng   =     -3295.7079 KinEng   =       679.8221 Temp     =       313.2778 
-PotEng   =     -3975.5300 E_bond   =         4.0844 E_angle  =         2.3172 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       761.8100 
-E_coul   =     14904.1830 E_long   =    -19647.9246 Press    =       455.4750 
-Volume   =     10782.8661 
-SHAKE stats (type/ave/delta) on step 194000
-  3 1.00005 4.98113e-06
-  4 109.47 0.000401885
----------------- Step   194000 ----- CPU =    549.4132 (sec) ----------------
-TotEng   =     -3376.7680 KinEng   =       641.2472 Temp     =       295.5016 
-PotEng   =     -4018.0152 E_bond   =         2.3424 E_angle  =         5.7868 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       748.0695 
-E_coul   =     14877.0642 E_long   =    -19651.2782 Press    =      -131.2522 
-Volume   =     10782.6826 
-SHAKE stats (type/ave/delta) on step 195000
-  3 1.00007 1.39987e-05
-  4 109.47 0.00069633
----------------- Step   195000 ----- CPU =    552.1554 (sec) ----------------
-TotEng   =     -3362.8654 KinEng   =       668.9970 Temp     =       308.2893 
-PotEng   =     -4031.8624 E_bond   =         4.5424 E_angle  =         6.9179 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       773.4177 
-E_coul   =     14832.9975 E_long   =    -19649.7379 Press    =       112.0881 
-Volume   =     10878.7038 
-SHAKE stats (type/ave/delta) on step 196000
-  3 1.00004 5.57408e-06
-  4 109.47 0.000583297
----------------- Step   196000 ----- CPU =    555.0298 (sec) ----------------
-TotEng   =     -3447.1820 KinEng   =       635.9647 Temp     =       293.0673 
-PotEng   =     -4083.1467 E_bond   =         3.5789 E_angle  =         6.0902 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       749.2675 
-E_coul   =     14808.8109 E_long   =    -19650.8941 Press    =     -1245.3164 
-Volume   =     11115.2211 
-SHAKE stats (type/ave/delta) on step 197000
-  3 0.999949 4.13293e-06
-  4 109.47 0.000396586
----------------- Step   197000 ----- CPU =    557.8536 (sec) ----------------
-TotEng   =     -3341.9297 KinEng   =       651.8944 Temp     =       300.4080 
-PotEng   =     -3993.8240 E_bond   =         2.6928 E_angle  =         4.4119 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       732.3438 
-E_coul   =     14914.2370 E_long   =    -19647.5095 Press    =      -207.5553 
-Volume   =     10753.9797 
-SHAKE stats (type/ave/delta) on step 198000
-  3 1.00004 4.33362e-06
-  4 109.47 0.000367114
----------------- Step   198000 ----- CPU =    560.7260 (sec) ----------------
-TotEng   =     -3411.6672 KinEng   =       641.6373 Temp     =       295.6814 
-PotEng   =     -4053.3046 E_bond   =         3.6284 E_angle  =         3.8985 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       745.0359 
-E_coul   =     14845.3768 E_long   =    -19651.2441 Press    =      -326.6456 
-Volume   =     10627.0571 
-SHAKE stats (type/ave/delta) on step 199000
-  3 1.00009 1.49957e-05
-  4 109.47 0.00115652
----------------- Step   199000 ----- CPU =    563.5925 (sec) ----------------
-TotEng   =     -3357.5974 KinEng   =       690.3107 Temp     =       318.1112 
-PotEng   =     -4047.9081 E_bond   =         3.1013 E_angle  =         7.4148 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       734.6235 
-E_coul   =     14855.9536 E_long   =    -19649.0013 Press    =     -1028.9898 
-Volume   =     11071.0615 
-SHAKE stats (type/ave/delta) on step 200000
-  3 1 1.12024e-05
-  4 109.47 0.000821831
----------------- Step   200000 ----- CPU =    566.3962 (sec) ----------------
-TotEng   =     -3399.9543 KinEng   =       641.9649 Temp     =       295.8323 
-PotEng   =     -4041.9192 E_bond   =         2.8489 E_angle  =         3.4732 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       798.2726 
-E_coul   =     14801.9373 E_long   =    -19648.4511 Press    =       741.0418 
-Volume   =     10670.3190 
-Loop time of 566.396 on 8 procs for 200000 steps with 1089 atoms
-
-Pair  time (%) = 269.98 (47.6663)
-Bond  time (%) = 0.218354 (0.0385515)
-Kspce time (%) = 109.687 (19.3658)
-Neigh time (%) = 38.9753 (6.88128)
-Comm  time (%) = 49.7446 (8.78265)
-Outpt time (%) = 0.0102769 (0.00181444)
-Other time (%) = 97.7802 (17.2636)
-
-FFT time (% of Kspce) = 21.2681 (19.3898)
-FFT Gflps 3d (1d only) = 5.15683 33.005
-
-Nlocal:    136.125 ave 145 max 128 min
-Histogram: 2 0 0 1 1 1 1 1 0 1
-Nghost:    4244.12 ave 4314 max 4165 min
-Histogram: 1 0 1 0 2 1 0 1 1 1
-Neighs:    50184.2 ave 54159 max 46164 min
-Histogram: 2 1 0 0 1 1 0 0 1 2
-
-Total # of neighbors = 401474
-Ave neighs/atom = 368.663
-Ave special neighs/atom = 2.04959
-Neighbor list builds = 16521
-Dangerous builds = 2629
-reset_timestep 0
-
-variable dlambda equal  1.0
-variable minusdl equal -1.0
-variable dqC equal  0.48*v_dlambda-0.24*(1.0-v_dlambda)
-variable dqH equal  0.06*(1.0-v_dlambda)
-variable dqF equal -0.12*v_dlambda
-
-compute cFEP all fep ${temp}     pair lj/cut/coul/long/soft lambda 2 4*5 v_minusdl     pair lj/cut/coul/long/soft lambda 3 4*5 v_dlambda     atom charge 1 v_dqC     atom charge 2 v_dqH     atom charge 3 v_dqF
-compute cFEP all fep 300     pair lj/cut/coul/long/soft lambda 2 4*5 v_minusdl     pair lj/cut/coul/long/soft lambda 3 4*5 v_dlambda     atom charge 1 v_dqC     atom charge 2 v_dqH     atom charge 3 v_dqF
-
-fix fFEP all ave/time 1 1 100 c_cFEP[1] c_cFEP[2] file bar01.lmp
-
-
-# compute cRDF all rdf 100 1 1
-# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector
-
-# compute cMSD all msd
-# fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
-
-dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
-dump dCONF all custom 5000 dump.lammpstrj id mol type element x y z ix iy iz
-dump_modify dCONF element C H F H O
-
-# restart ${nrestart} restart.*.lmp
-
-run ${nsteps}
-run 500000
-PPPM initialization ...
-  G vector (1/distance) = 0.268273
-  grid = 12 12 12
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.025339
-  estimated relative force accuracy = 7.63077e-05
-  using double precision FFTs
-  3d grid and FFT values/proc = 2197 288
-FEP settings ...
-  temperature = 300.000000
-  tail no
-  lj/cut/coul/long/soft lambda 2-2 4-5
-  lj/cut/coul/long/soft lambda 3-3 4-5
-  1-1 charge
-  2-2 charge
-  3-3 charge
-SHAKE stats (type/ave/delta) on step 0
-  3 1 1.12024e-05
-  4 109.47 0.000821831
-Memory usage per processor = 10.8916 Mbytes
----------------- Step        0 ----- CPU =      0.0000 (sec) ----------------
-TotEng   =     -3399.8796 KinEng   =       641.9649 Temp     =       295.8323 
-PotEng   =     -4041.8445 E_bond   =         2.8489 E_angle  =         3.4732 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       798.2726 
-E_coul   =     14661.1872 E_long   =    -19507.6264 Press    =       740.0438 
-Volume   =     10670.3190 
-SHAKE stats (type/ave/delta) on step 1000
-  3 0.999951 4.05898e-06
-  4 109.47 0.000346173
----------------- Step     1000 ----- CPU =      2.6073 (sec) ----------------
-TotEng   =     -3363.6772 KinEng   =       635.4377 Temp     =       292.8244 
-PotEng   =     -3999.1149 E_bond   =         2.3030 E_angle  =         2.1626 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       767.3415 
-E_coul   =     14738.9677 E_long   =    -19509.8897 Press    =       399.5102 
-Volume   =     10867.0299 
-SHAKE stats (type/ave/delta) on step 2000
-  3 1.00001 5.1873e-06
-  4 109.47 0.000380243
----------------- Step     2000 ----- CPU =      5.1769 (sec) ----------------
-TotEng   =     -3367.4010 KinEng   =       622.7362 Temp     =       286.9713 
-PotEng   =     -3990.1372 E_bond   =         2.9239 E_angle  =         3.0609 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       756.2594 
-E_coul   =     14757.2685 E_long   =    -19509.6498 Press    =       -85.3364 
-Volume   =     10891.0865 
-SHAKE stats (type/ave/delta) on step 3000
-  3 1.00005 1.15308e-05
-  4 109.47 0.000922454
----------------- Step     3000 ----- CPU =      7.8092 (sec) ----------------
-TotEng   =     -3359.3409 KinEng   =       632.7500 Temp     =       291.5859 
-PotEng   =     -3992.0909 E_bond   =         1.9273 E_angle  =         3.9839 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       690.8659 
-E_coul   =     14818.8113 E_long   =    -19507.6793 Press    =     -1416.7178 
-Volume   =     10962.9582 
-SHAKE stats (type/ave/delta) on step 4000
-  3 1.00002 1.72191e-05
-  4 109.47 0.00138676
----------------- Step     4000 ----- CPU =     10.3829 (sec) ----------------
-TotEng   =     -3446.3148 KinEng   =       635.1933 Temp     =       292.7118 
-PotEng   =     -4081.5081 E_bond   =         4.6443 E_angle  =         4.1402 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       749.7427 
-E_coul   =     14670.3124 E_long   =    -19510.3478 Press    =      -898.6680 
-Volume   =     10947.1127 
-SHAKE stats (type/ave/delta) on step 5000
-  3 1.00005 5.19818e-06
-  4 109.47 0.000411586
----------------- Step     5000 ----- CPU =     12.9794 (sec) ----------------
-TotEng   =     -3427.5709 KinEng   =       623.0671 Temp     =       287.1237 
-PotEng   =     -4050.6379 E_bond   =         2.1274 E_angle  =         5.2217 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       752.9560 
-E_coul   =     14698.1134 E_long   =    -19509.0564 Press    =      -189.1241 
-Volume   =     10796.5136 
-SHAKE stats (type/ave/delta) on step 6000
-  3 0.999933 4.06488e-06
-  4 109.47 0.000421337
----------------- Step     6000 ----- CPU =     15.5996 (sec) ----------------
-TotEng   =     -3356.5421 KinEng   =       636.6339 Temp     =       293.3757 
-PotEng   =     -3993.1760 E_bond   =         3.8314 E_angle  =         6.2266 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       719.3068 
-E_coul   =     14788.6262 E_long   =    -19511.1671 Press    =      -441.5708 
-Volume   =     10723.2351 
-SHAKE stats (type/ave/delta) on step 7000
-  3 0.999971 5.75071e-06
-  4 109.47 0.000515862
----------------- Step     7000 ----- CPU =     18.1851 (sec) ----------------
-TotEng   =     -3368.9973 KinEng   =       664.7500 Temp     =       306.3322 
-PotEng   =     -4033.7473 E_bond   =         3.5978 E_angle  =         5.1687 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       712.3701 
-E_coul   =     14754.8134 E_long   =    -19509.6973 Press    =      -752.9520 
-Volume   =     10726.3512 
-SHAKE stats (type/ave/delta) on step 8000
-  3 1.00004 1.1238e-05
-  4 109.47 0.000965507
----------------- Step     8000 ----- CPU =     20.7585 (sec) ----------------
-TotEng   =     -3366.8314 KinEng   =       627.2048 Temp     =       289.0305 
-PotEng   =     -3994.0362 E_bond   =         4.1194 E_angle  =         3.1871 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       722.0225 
-E_coul   =     14783.3060 E_long   =    -19506.6712 Press    =      -709.3225 
-Volume   =     10977.9208 
-SHAKE stats (type/ave/delta) on step 9000
-  3 0.99999 4.08999e-06
-  4 109.47 0.000363307
----------------- Step     9000 ----- CPU =     23.3980 (sec) ----------------
-TotEng   =     -3337.1202 KinEng   =       656.6385 Temp     =       302.5943 
-PotEng   =     -3993.7587 E_bond   =         5.9913 E_angle  =         4.5025 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       835.6188 
-E_coul   =     14668.2731 E_long   =    -19508.1445 Press    =      1214.9842 
-Volume   =     11026.6473 
-SHAKE stats (type/ave/delta) on step 10000
-  3 0.999986 9.38482e-06
-  4 109.47 0.00111843
----------------- Step    10000 ----- CPU =     25.9861 (sec) ----------------
-TotEng   =     -3299.3941 KinEng   =       662.2519 Temp     =       305.1810 
-PotEng   =     -3961.6460 E_bond   =         3.1760 E_angle  =         9.0155 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       743.8136 
-E_coul   =     14790.2883 E_long   =    -19507.9393 Press    =       357.3874 
-Volume   =     10792.2526 
-SHAKE stats (type/ave/delta) on step 11000
-  3 0.99991 4.56616e-06
-  4 109.47 0.000411464
----------------- Step    11000 ----- CPU =     28.7632 (sec) ----------------
-TotEng   =     -3359.9193 KinEng   =       660.7998 Temp     =       304.5119 
-PotEng   =     -4020.7190 E_bond   =         6.7083 E_angle  =         2.7579 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       784.9838 
-E_coul   =     14691.7333 E_long   =    -19506.9024 Press    =       555.2480 
-Volume   =     10694.3196 
-SHAKE stats (type/ave/delta) on step 12000
-  3 0.999974 7.1225e-06
-  4 109.47 0.000651457
----------------- Step    12000 ----- CPU =     31.4934 (sec) ----------------
-TotEng   =     -3369.1261 KinEng   =       657.5218 Temp     =       303.0013 
-PotEng   =     -4026.6479 E_bond   =         5.1215 E_angle  =         4.6455 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       785.6974 
-E_coul   =     14683.6592 E_long   =    -19505.7714 Press    =      1488.0800 
-Volume   =     10481.9377 
-SHAKE stats (type/ave/delta) on step 13000
-  3 1.00005 4.27715e-06
-  4 109.47 0.000346074
----------------- Step    13000 ----- CPU =     34.2063 (sec) ----------------
-TotEng   =     -3380.5640 KinEng   =       633.2727 Temp     =       291.8267 
-PotEng   =     -4013.8367 E_bond   =         9.8106 E_angle  =         3.0541 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       785.6753 
-E_coul   =     14696.8029 E_long   =    -19509.1795 Press    =       961.9746 
-Volume   =     10765.9763 
-SHAKE stats (type/ave/delta) on step 14000
-  3 0.999868 5.22033e-06
-  4 109.47 0.00045504
----------------- Step    14000 ----- CPU =     36.9053 (sec) ----------------
-TotEng   =     -3371.6447 KinEng   =       654.6392 Temp     =       301.6729 
-PotEng   =     -4026.2840 E_bond   =         6.6136 E_angle  =         3.7300 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       798.2698 
-E_coul   =     14674.1335 E_long   =    -19509.0310 Press    =       654.5133 
-Volume   =     10807.9392 
-SHAKE stats (type/ave/delta) on step 15000
-  3 1.00002 7.48819e-06
-  4 109.47 0.000821245
----------------- Step    15000 ----- CPU =     39.5361 (sec) ----------------
-TotEng   =     -3313.2819 KinEng   =       676.6967 Temp     =       311.8375 
-PotEng   =     -3989.9787 E_bond   =         3.5980 E_angle  =         4.8363 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       732.8436 
-E_coul   =     14778.5503 E_long   =    -19509.8070 Press    =      -505.1340 
-Volume   =     10921.5609 
-SHAKE stats (type/ave/delta) on step 16000
-  3 1.00021 5.72948e-06
-  4 109.47 0.00052899
----------------- Step    16000 ----- CPU =     42.2056 (sec) ----------------
-TotEng   =     -3337.3157 KinEng   =       665.4742 Temp     =       306.6659 
-PotEng   =     -4002.7899 E_bond   =         2.7797 E_angle  =         2.8047 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       739.3160 
-E_coul   =     14761.4644 E_long   =    -19509.1547 Press    =      -306.3012 
-Volume   =     10920.0900 
-SHAKE stats (type/ave/delta) on step 17000
-  3 0.9999 6.98725e-06
-  4 109.47 0.000644731
----------------- Step    17000 ----- CPU =     44.8569 (sec) ----------------
-TotEng   =     -3383.0840 KinEng   =       643.1640 Temp     =       296.3849 
-PotEng   =     -4026.2480 E_bond   =         4.6580 E_angle  =         1.5206 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       801.8984 
-E_coul   =     14672.9716 E_long   =    -19507.2966 Press    =      1197.9072 
-Volume   =     10727.5506 
-SHAKE stats (type/ave/delta) on step 18000
-  3 1.00004 6.56083e-06
-  4 109.47 0.000412923
----------------- Step    18000 ----- CPU =     47.5376 (sec) ----------------
-TotEng   =     -3361.3674 KinEng   =       648.3401 Temp     =       298.7702 
-PotEng   =     -4009.7076 E_bond   =         5.9945 E_angle  =         4.3526 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       773.8552 
-E_coul   =     14714.9492 E_long   =    -19508.8591 Press    =       280.3968 
-Volume   =     10774.0319 
-SHAKE stats (type/ave/delta) on step 19000
-  3 0.999871 5.04352e-06
-  4 109.47 0.000546504
----------------- Step    19000 ----- CPU =     50.1905 (sec) ----------------
-TotEng   =     -3400.9722 KinEng   =       664.7656 Temp     =       306.3394 
-PotEng   =     -4065.7379 E_bond   =         5.6146 E_angle  =         4.0687 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       845.1420 
-E_coul   =     14588.0941 E_long   =    -19508.6574 Press    =      1099.3044 
-Volume   =     10893.2969 
-SHAKE stats (type/ave/delta) on step 20000
-  3 0.99996 7.44263e-06
-  4 109.47 0.000575756
----------------- Step    20000 ----- CPU =     52.8588 (sec) ----------------
-TotEng   =     -3342.7932 KinEng   =       633.1859 Temp     =       291.7867 
-PotEng   =     -3975.9791 E_bond   =         4.6322 E_angle  =         4.1257 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       770.0158 
-E_coul   =     14754.7944 E_long   =    -19509.5472 Press    =       442.0063 
-Volume   =     10870.1919 
-SHAKE stats (type/ave/delta) on step 21000
-  3 1 4.33906e-06
-  4 109.47 0.000465669
----------------- Step    21000 ----- CPU =     55.4987 (sec) ----------------
-TotEng   =     -3353.6597 KinEng   =       635.2145 Temp     =       292.7216 
-PotEng   =     -3988.8742 E_bond   =         2.0383 E_angle  =         5.0747 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       764.0583 
-E_coul   =     14747.5439 E_long   =    -19507.5893 Press    =       603.4435 
-Volume   =     10779.0889 
-SHAKE stats (type/ave/delta) on step 22000
-  3 1.00001 7.2255e-06
-  4 109.47 0.00067815
----------------- Step    22000 ----- CPU =     58.1644 (sec) ----------------
-TotEng   =     -3312.2642 KinEng   =       640.8655 Temp     =       295.3257 
-PotEng   =     -3953.1297 E_bond   =         7.3631 E_angle  =         2.1331 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       746.8642 
-E_coul   =     14799.7071 E_long   =    -19509.1972 Press    =       468.3412 
-Volume   =     10966.0424 
-SHAKE stats (type/ave/delta) on step 23000
-  3 0.999989 6.21236e-06
-  4 109.47 0.000542363
----------------- Step    23000 ----- CPU =     60.8391 (sec) ----------------
-TotEng   =     -3317.4705 KinEng   =       646.9816 Temp     =       298.1441 
-PotEng   =     -3964.4521 E_bond   =         1.7669 E_angle  =         5.2106 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       692.4940 
-E_coul   =     14845.3393 E_long   =    -19509.2629 Press    =      -740.0037 
-Volume   =     10774.3588 
-SHAKE stats (type/ave/delta) on step 24000
-  3 0.999973 8.72206e-06
-  4 109.47 0.000934827
----------------- Step    24000 ----- CPU =     63.5664 (sec) ----------------
-TotEng   =     -3424.7992 KinEng   =       618.4369 Temp     =       284.9901 
-PotEng   =     -4043.2361 E_bond   =         4.8205 E_angle  =         2.8361 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       709.8187 
-E_coul   =     14749.5794 E_long   =    -19510.2907 Press    =     -1140.5984 
-Volume   =     10634.8716 
-SHAKE stats (type/ave/delta) on step 25000
-  3 1.00004 7.2775e-06
-  4 109.47 0.000534332
----------------- Step    25000 ----- CPU =     66.1741 (sec) ----------------
-TotEng   =     -3411.2435 KinEng   =       644.8368 Temp     =       297.1558 
-PotEng   =     -4056.0804 E_bond   =         2.8356 E_angle  =         4.6457 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       801.7784 
-E_coul   =     14642.2819 E_long   =    -19507.6219 Press    =       791.2355 
-Volume   =     10803.0473 
-SHAKE stats (type/ave/delta) on step 26000
-  3 0.999829 1.0609e-05
-  4 109.47 0.00111324
----------------- Step    26000 ----- CPU =     68.7854 (sec) ----------------
-TotEng   =     -3311.6689 KinEng   =       694.0003 Temp     =       319.8114 
-PotEng   =     -4005.6691 E_bond   =         4.4956 E_angle  =         7.9671 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       725.9514 
-E_coul   =     14762.8371 E_long   =    -19506.9204 Press    =      -902.1757 
-Volume   =     10907.5502 
-SHAKE stats (type/ave/delta) on step 27000
-  3 1 4.30881e-06
-  4 109.47 0.000487017
----------------- Step    27000 ----- CPU =     71.3853 (sec) ----------------
-TotEng   =     -3338.9453 KinEng   =       656.4450 Temp     =       302.5051 
-PotEng   =     -3995.3903 E_bond   =         3.4654 E_angle  =         3.0814 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       804.7132 
-E_coul   =     14700.7746 E_long   =    -19507.4249 Press    =      1188.0880 
-Volume   =     10826.0266 
-SHAKE stats (type/ave/delta) on step 28000
-  3 0.999887 8.31497e-06
-  4 109.47 0.000617067
----------------- Step    28000 ----- CPU =     73.9710 (sec) ----------------
-TotEng   =     -3347.1431 KinEng   =       673.5979 Temp     =       310.4095 
-PotEng   =     -4020.7410 E_bond   =         5.9891 E_angle  =         2.3241 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       748.9719 
-E_coul   =     14731.8244 E_long   =    -19509.8504 Press    =      -296.1050 
-Volume   =     11061.3421 
-SHAKE stats (type/ave/delta) on step 29000
-  3 1.00005 6.62665e-06
-  4 109.47 0.000483596
----------------- Step    29000 ----- CPU =     76.5271 (sec) ----------------
-TotEng   =     -3373.0264 KinEng   =       650.3958 Temp     =       299.7175 
-PotEng   =     -4023.4222 E_bond   =         3.6322 E_angle  =         7.5685 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       776.8540 
-E_coul   =     14694.4152 E_long   =    -19505.8921 Press    =      -474.2660 
-Volume   =     11064.5101 
-SHAKE stats (type/ave/delta) on step 30000
-  3 0.999916 5.01344e-06
-  4 109.47 0.000575105
----------------- Step    30000 ----- CPU =     79.0981 (sec) ----------------
-TotEng   =     -3396.0022 KinEng   =       669.0989 Temp     =       308.3363 
-PotEng   =     -4065.1011 E_bond   =         3.1423 E_angle  =         4.8828 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       809.0933 
-E_coul   =     14623.2163 E_long   =    -19505.4358 Press    =       641.1466 
-Volume   =     10811.8559 
-SHAKE stats (type/ave/delta) on step 31000
-  3 0.999953 6.32075e-06
-  4 109.47 0.000548504
----------------- Step    31000 ----- CPU =     81.6580 (sec) ----------------
-TotEng   =     -3287.6072 KinEng   =       671.2190 Temp     =       309.3133 
-PotEng   =     -3958.8262 E_bond   =         3.4099 E_angle  =         4.1498 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       728.8408 
-E_coul   =     14815.4455 E_long   =    -19510.6723 Press    =      -423.1408 
-Volume   =     11042.7187 
-SHAKE stats (type/ave/delta) on step 32000
-  3 1.00014 4.88323e-06
-  4 109.47 0.000380437
----------------- Step    32000 ----- CPU =     84.2985 (sec) ----------------
-TotEng   =     -3306.3382 KinEng   =       690.8915 Temp     =       318.3788 
-PotEng   =     -3997.2296 E_bond   =         1.6900 E_angle  =         2.4343 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       767.9288 
-E_coul   =     14740.6817 E_long   =    -19509.9644 Press    =       549.5888 
-Volume   =     10851.3462 
-SHAKE stats (type/ave/delta) on step 33000
-  3 1.00005 6.75663e-06
-  4 109.47 0.000511262
----------------- Step    33000 ----- CPU =     86.9159 (sec) ----------------
-TotEng   =     -3315.5978 KinEng   =       659.3826 Temp     =       303.8588 
-PotEng   =     -3974.9804 E_bond   =         1.3723 E_angle  =         4.8466 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       717.0010 
-E_coul   =     14808.2233 E_long   =    -19506.4236 Press    =      -613.3194 
-Volume   =     10882.1046 
-SHAKE stats (type/ave/delta) on step 34000
-  3 0.99997 5.89932e-06
-  4 109.47 0.000461069
----------------- Step    34000 ----- CPU =     89.4787 (sec) ----------------
-TotEng   =     -3390.2301 KinEng   =       643.0803 Temp     =       296.3463 
-PotEng   =     -4033.3104 E_bond   =         0.9047 E_angle  =         4.6757 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       759.4428 
-E_coul   =     14708.0039 E_long   =    -19506.3374 Press    =      -213.8166 
-Volume   =     10968.4989 
-SHAKE stats (type/ave/delta) on step 35000
-  3 1.00012 7.00646e-06
-  4 109.47 0.000458092
----------------- Step    35000 ----- CPU =     92.0327 (sec) ----------------
-TotEng   =     -3352.4439 KinEng   =       649.2427 Temp     =       299.1861 
-PotEng   =     -4001.6866 E_bond   =         5.1680 E_angle  =         2.7366 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       744.0337 
-E_coul   =     14753.8405 E_long   =    -19507.4654 Press    =        13.7718 
-Volume   =     10859.8472 
-SHAKE stats (type/ave/delta) on step 36000
-  3 0.999916 1.23243e-05
-  4 109.47 0.00115816
----------------- Step    36000 ----- CPU =     94.8138 (sec) ----------------
-TotEng   =     -3367.3179 KinEng   =       647.7588 Temp     =       298.5023 
-PotEng   =     -4015.0767 E_bond   =         3.9704 E_angle  =         1.7084 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       780.3937 
-E_coul   =     14704.4541 E_long   =    -19505.6032 Press    =       405.1821 
-Volume   =     10853.0293 
-SHAKE stats (type/ave/delta) on step 37000
-  3 1.00005 1.07376e-05
-  4 109.47 0.000978327
----------------- Step    37000 ----- CPU =     97.5129 (sec) ----------------
-TotEng   =     -3278.5807 KinEng   =       699.0995 Temp     =       322.1612 
-PotEng   =     -3977.6802 E_bond   =         1.6318 E_angle  =         3.5867 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       721.5604 
-E_coul   =     14803.5315 E_long   =    -19507.9907 Press    =       152.3001 
-Volume   =     10696.2324 
-SHAKE stats (type/ave/delta) on step 38000
-  3 0.999947 8.90631e-06
-  4 109.47 0.00118067
----------------- Step    38000 ----- CPU =    100.1983 (sec) ----------------
-TotEng   =     -3339.9286 KinEng   =       674.1763 Temp     =       310.6761 
-PotEng   =     -4014.1050 E_bond   =         3.4867 E_angle  =         4.0872 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       716.6017 
-E_coul   =     14770.4200 E_long   =    -19508.7005 Press    =      -804.8636 
-Volume   =     10821.5121 
-SHAKE stats (type/ave/delta) on step 39000
-  3 1 7.26781e-06
-  4 109.47 0.000548548
----------------- Step    39000 ----- CPU =    102.8898 (sec) ----------------
-TotEng   =     -3346.5293 KinEng   =       666.1913 Temp     =       306.9964 
-PotEng   =     -4012.7206 E_bond   =         5.8056 E_angle  =         2.8939 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       762.7231 
-E_coul   =     14725.0929 E_long   =    -19509.2361 Press    =       807.0924 
-Volume   =     10660.6522 
-SHAKE stats (type/ave/delta) on step 40000
-  3 0.999976 3.54082e-06
-  4 109.47 0.000399189
----------------- Step    40000 ----- CPU =    105.5738 (sec) ----------------
-TotEng   =     -3397.1575 KinEng   =       656.6322 Temp     =       302.5913 
-PotEng   =     -4053.7897 E_bond   =         4.3123 E_angle  =         2.9391 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       821.0321 
-E_coul   =     14626.1497 E_long   =    -19508.2229 Press    =      1215.8552 
-Volume   =     10685.7282 
-SHAKE stats (type/ave/delta) on step 41000
-  3 1.00008 8.29225e-06
-  4 109.47 0.000707408
----------------- Step    41000 ----- CPU =    108.2497 (sec) ----------------
-TotEng   =     -3345.1056 KinEng   =       655.4888 Temp     =       302.0644 
-PotEng   =     -4000.5944 E_bond   =         4.5340 E_angle  =         3.3576 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       736.4447 
-E_coul   =     14764.4388 E_long   =    -19509.3695 Press    =      -352.3329 
-Volume   =     10837.5199 
-SHAKE stats (type/ave/delta) on step 42000
-  3 0.999943 4.10233e-06
-  4 109.47 0.000346525
----------------- Step    42000 ----- CPU =    110.9509 (sec) ----------------
-TotEng   =     -3380.0785 KinEng   =       634.4909 Temp     =       292.3881 
-PotEng   =     -4014.5694 E_bond   =         2.4657 E_angle  =         4.9161 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       771.5692 
-E_coul   =     14715.1940 E_long   =    -19508.7143 Press    =       186.8086 
-Volume   =     10786.9927 
-SHAKE stats (type/ave/delta) on step 43000
-  3 0.999977 3.92721e-06
-  4 109.47 0.000374236
----------------- Step    43000 ----- CPU =    113.7132 (sec) ----------------
-TotEng   =     -3390.6442 KinEng   =       661.0857 Temp     =       304.6436 
-PotEng   =     -4051.7299 E_bond   =         2.6258 E_angle  =         3.3147 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       780.1092 
-E_coul   =     14671.5528 E_long   =    -19509.3325 Press    =      -229.4850 
-Volume   =     11024.5951 
-SHAKE stats (type/ave/delta) on step 44000
-  3 1.00002 6.63982e-06
-  4 109.47 0.000641679
----------------- Step    44000 ----- CPU =    116.4389 (sec) ----------------
-TotEng   =     -3461.0205 KinEng   =       629.9073 Temp     =       290.2759 
-PotEng   =     -4090.9278 E_bond   =         2.2398 E_angle  =         1.5063 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       787.2218 
-E_coul   =     14629.5645 E_long   =    -19511.4603 Press    =         8.7014 
-Volume   =     10890.5555 
-SHAKE stats (type/ave/delta) on step 45000
-  3 0.99992 4.06705e-06
-  4 109.47 0.000380451
----------------- Step    45000 ----- CPU =    119.0916 (sec) ----------------
-TotEng   =     -3414.7322 KinEng   =       664.2037 Temp     =       306.0805 
-PotEng   =     -4078.9359 E_bond   =         3.0963 E_angle  =         3.2408 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       798.0248 
-E_coul   =     14626.1573 E_long   =    -19509.4550 Press    =       262.9261 
-Volume   =     10880.4663 
-SHAKE stats (type/ave/delta) on step 46000
-  3 1.00001 3.63023e-06
-  4 109.47 0.000363457
----------------- Step    46000 ----- CPU =    121.7806 (sec) ----------------
-TotEng   =     -3312.9515 KinEng   =       694.9095 Temp     =       320.2304 
-PotEng   =     -4007.8610 E_bond   =         3.8262 E_angle  =         5.4270 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       726.5556 
-E_coul   =     14766.3183 E_long   =    -19509.9880 Press    =      -281.8670 
-Volume   =     10782.8193 
-SHAKE stats (type/ave/delta) on step 47000
-  3 1.00005 6.92065e-06
-  4 109.47 0.000536779
----------------- Step    47000 ----- CPU =    124.6094 (sec) ----------------
-TotEng   =     -3337.6614 KinEng   =       653.4341 Temp     =       301.1176 
-PotEng   =     -3991.0956 E_bond   =         2.8048 E_angle  =         5.6029 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       742.7583 
-E_coul   =     14765.5221 E_long   =    -19507.7836 Press    =       133.4187 
-Volume   =     10607.9451 
-SHAKE stats (type/ave/delta) on step 48000
-  3 1.00008 4.16395e-06
-  4 109.47 0.000378244
----------------- Step    48000 ----- CPU =    127.3720 (sec) ----------------
-TotEng   =     -3357.4329 KinEng   =       624.2184 Temp     =       287.6543 
-PotEng   =     -3981.6513 E_bond   =         3.4690 E_angle  =         2.4602 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       739.5910 
-E_coul   =     14778.0131 E_long   =    -19505.1846 Press    =       126.9771 
-Volume   =     10626.5976 
-SHAKE stats (type/ave/delta) on step 49000
-  3 1.00004 8.38162e-06
-  4 109.47 0.000491818
----------------- Step    49000 ----- CPU =    130.1601 (sec) ----------------
-TotEng   =     -3363.5717 KinEng   =       655.8734 Temp     =       302.2417 
-PotEng   =     -4019.4451 E_bond   =         1.7059 E_angle  =         2.8552 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       718.9754 
-E_coul   =     14767.5243 E_long   =    -19510.5060 Press    =      -577.2362 
-Volume   =     10765.0389 
-SHAKE stats (type/ave/delta) on step 50000
-  3 0.999941 1.1546e-05
-  4 109.47 0.000717142
----------------- Step    50000 ----- CPU =    132.8800 (sec) ----------------
-TotEng   =     -3356.9935 KinEng   =       680.2982 Temp     =       313.4972 
-PotEng   =     -4037.2917 E_bond   =         1.9787 E_angle  =         3.1436 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       747.4956 
-E_coul   =     14717.3986 E_long   =    -19507.3082 Press    =      -288.5396 
-Volume   =     10928.7039 
-SHAKE stats (type/ave/delta) on step 51000
-  3 0.999891 5.99529e-06
-  4 109.47 0.000609239
----------------- Step    51000 ----- CPU =    135.5494 (sec) ----------------
-TotEng   =     -3344.2731 KinEng   =       666.1781 Temp     =       306.9903 
-PotEng   =     -4010.4513 E_bond   =         1.7824 E_angle  =         6.9517 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       755.5468 
-E_coul   =     14733.2857 E_long   =    -19508.0179 Press    =      -457.4773 
-Volume   =     11082.8924 
-SHAKE stats (type/ave/delta) on step 52000
-  3 0.999987 5.37912e-06
-  4 109.47 0.000443765
----------------- Step    52000 ----- CPU =    138.2299 (sec) ----------------
-TotEng   =     -3348.4418 KinEng   =       667.0113 Temp     =       307.3743 
-PotEng   =     -4015.4531 E_bond   =         1.4031 E_angle  =         4.8468 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       733.6624 
-E_coul   =     14751.8164 E_long   =    -19507.1817 Press    =      -447.4059 
-Volume   =     10808.2403 
-SHAKE stats (type/ave/delta) on step 53000
-  3 1.00009 1.05921e-05
-  4 109.47 0.000599242
----------------- Step    53000 ----- CPU =    140.9935 (sec) ----------------
-TotEng   =     -3410.2765 KinEng   =       643.9483 Temp     =       296.7463 
-PotEng   =     -4054.2249 E_bond   =         1.7452 E_angle  =         4.4182 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       761.1059 
-E_coul   =     14685.8814 E_long   =    -19507.3756 Press    =        25.9342 
-Volume   =     10692.2281 
-SHAKE stats (type/ave/delta) on step 54000
-  3 1.00003 6.94748e-06
-  4 109.47 0.000599487
----------------- Step    54000 ----- CPU =    143.6626 (sec) ----------------
-TotEng   =     -3323.0620 KinEng   =       665.4455 Temp     =       306.6527 
-PotEng   =     -3988.5075 E_bond   =         1.1628 E_angle  =         3.6079 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       775.0532 
-E_coul   =     14739.3211 E_long   =    -19507.6526 Press    =       700.6777 
-Volume   =     10773.2170 
-SHAKE stats (type/ave/delta) on step 55000
-  3 0.999937 5.77912e-06
-  4 109.47 0.000545554
----------------- Step    55000 ----- CPU =    146.3397 (sec) ----------------
-TotEng   =     -3345.9768 KinEng   =       641.6563 Temp     =       295.6901 
-PotEng   =     -3987.6332 E_bond   =         3.0918 E_angle  =         2.8181 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       712.6732 
-E_coul   =     14803.1984 E_long   =    -19509.4147 Press    =      -659.6372 
-Volume   =     10794.9059 
-SHAKE stats (type/ave/delta) on step 56000
-  3 1.00001 5.93998e-06
-  4 109.47 0.000514544
----------------- Step    56000 ----- CPU =    149.0365 (sec) ----------------
-TotEng   =     -3369.3103 KinEng   =       662.6621 Temp     =       305.3700 
-PotEng   =     -4031.9724 E_bond   =         1.1321 E_angle  =         5.9389 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       743.1885 
-E_coul   =     14725.1527 E_long   =    -19507.3845 Press    =     -1163.5867 
-Volume   =     11248.1472 
-SHAKE stats (type/ave/delta) on step 57000
-  3 0.999943 4.99479e-06
-  4 109.47 0.000418127
----------------- Step    57000 ----- CPU =    151.7114 (sec) ----------------
-TotEng   =     -3355.0584 KinEng   =       651.3603 Temp     =       300.1619 
-PotEng   =     -4006.4187 E_bond   =         2.5936 E_angle  =         2.5451 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       773.7925 
-E_coul   =     14724.7256 E_long   =    -19510.0754 Press    =       734.7120 
-Volume   =     10589.7190 
-SHAKE stats (type/ave/delta) on step 58000
-  3 1.00006 7.60652e-06
-  4 109.47 0.000670406
----------------- Step    58000 ----- CPU =    154.3847 (sec) ----------------
-TotEng   =     -3335.0842 KinEng   =       671.5461 Temp     =       309.4640 
-PotEng   =     -4006.6303 E_bond   =         0.9563 E_angle  =         3.4776 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       679.6387 
-E_coul   =     14815.0965 E_long   =    -19505.7994 Press    =     -1358.1906 
-Volume   =     10866.1358 
-SHAKE stats (type/ave/delta) on step 59000
-  3 0.999986 5.83565e-06
-  4 109.47 0.000509254
----------------- Step    59000 ----- CPU =    157.0444 (sec) ----------------
-TotEng   =     -3336.1386 KinEng   =       651.0545 Temp     =       300.0210 
-PotEng   =     -3987.1931 E_bond   =         1.6871 E_angle  =         1.2997 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       775.6026 
-E_coul   =     14740.9425 E_long   =    -19506.7249 Press    =       273.4947 
-Volume   =     10866.4508 
-SHAKE stats (type/ave/delta) on step 60000
-  3 0.999995 5.70197e-06
-  4 109.47 0.000562763
----------------- Step    60000 ----- CPU =    159.7606 (sec) ----------------
-TotEng   =     -3419.3336 KinEng   =       626.2853 Temp     =       288.6068 
-PotEng   =     -4045.6189 E_bond   =         0.8411 E_angle  =         2.9147 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       761.2137 
-E_coul   =     14699.4420 E_long   =    -19510.0304 Press    =      -360.8897 
-Volume   =     10900.4274 
-SHAKE stats (type/ave/delta) on step 61000
-  3 1.00003 5.97779e-06
-  4 109.47 0.000494594
----------------- Step    61000 ----- CPU =    162.3077 (sec) ----------------
-TotEng   =     -3377.8068 KinEng   =       656.0726 Temp     =       302.3335 
-PotEng   =     -4033.8794 E_bond   =         1.4962 E_angle  =         3.4617 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       734.9210 
-E_coul   =     14734.9392 E_long   =    -19508.6974 Press    =      -593.2555 
-Volume   =     10905.8826 
-SHAKE stats (type/ave/delta) on step 62000
-  3 1.00005 7.83457e-06
-  4 109.47 0.000996642
----------------- Step    62000 ----- CPU =    164.7968 (sec) ----------------
-TotEng   =     -3369.1008 KinEng   =       648.6775 Temp     =       298.9256 
-PotEng   =     -4017.7783 E_bond   =         0.9522 E_angle  =         2.6851 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       765.3205 
-E_coul   =     14722.9556 E_long   =    -19509.6917 Press    =        16.9858 
-Volume   =     10886.4434 
-SHAKE stats (type/ave/delta) on step 63000
-  3 1.00008 7.87789e-06
-  4 109.47 0.000545526
----------------- Step    63000 ----- CPU =    167.3002 (sec) ----------------
-TotEng   =     -3285.2907 KinEng   =       663.3137 Temp     =       305.6703 
-PotEng   =     -3948.6044 E_bond   =         1.6862 E_angle  =         2.3154 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       697.4613 
-E_coul   =     14854.9895 E_long   =    -19505.0568 Press    =      -797.0758 
-Volume   =     11032.9552 
-SHAKE stats (type/ave/delta) on step 64000
-  3 0.999841 4.7219e-06
-  4 109.47 0.000371275
----------------- Step    64000 ----- CPU =    169.8406 (sec) ----------------
-TotEng   =     -3310.3743 KinEng   =       644.1374 Temp     =       296.8334 
-PotEng   =     -3954.5116 E_bond   =         2.2772 E_angle  =         2.8896 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       736.3607 
-E_coul   =     14810.4564 E_long   =    -19506.4955 Press    =       496.0738 
-Volume   =     10556.2470 
-SHAKE stats (type/ave/delta) on step 65000
-  3 0.999947 7.61737e-06
-  4 109.47 0.000646957
----------------- Step    65000 ----- CPU =    172.3939 (sec) ----------------
-TotEng   =     -3395.6245 KinEng   =       643.6469 Temp     =       296.6074 
-PotEng   =     -4039.2714 E_bond   =         2.4139 E_angle  =         3.0150 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       747.9417 
-E_coul   =     14713.4311 E_long   =    -19506.0730 Press    =      -295.3762 
-Volume   =     10939.2436 
-SHAKE stats (type/ave/delta) on step 66000
-  3 0.999953 4.6585e-06
-  4 109.47 0.000422332
----------------- Step    66000 ----- CPU =    174.9074 (sec) ----------------
-TotEng   =     -3301.5773 KinEng   =       662.1156 Temp     =       305.1182 
-PotEng   =     -3963.6929 E_bond   =         1.3633 E_angle  =         2.3575 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       729.6339 
-E_coul   =     14811.9321 E_long   =    -19508.9797 Press    =      -142.6044 
-Volume   =     10915.9096 
-SHAKE stats (type/ave/delta) on step 67000
-  3 1.00011 9.24189e-06
-  4 109.47 0.000672137
----------------- Step    67000 ----- CPU =    177.3992 (sec) ----------------
-TotEng   =     -3330.0155 KinEng   =       658.0608 Temp     =       303.2497 
-PotEng   =     -3988.0762 E_bond   =         0.9209 E_angle  =         4.1211 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       744.5333 
-E_coul   =     14768.5687 E_long   =    -19506.2203 Press    =        94.6771 
-Volume   =     10705.4393 
-SHAKE stats (type/ave/delta) on step 68000
-  3 1.0001 1.8605e-05
-  4 109.47 0.00117373
----------------- Step    68000 ----- CPU =    179.8761 (sec) ----------------
-TotEng   =     -3350.0406 KinEng   =       632.2337 Temp     =       291.3479 
-PotEng   =     -3982.2743 E_bond   =         0.9986 E_angle  =         4.0889 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       735.6089 
-E_coul   =     14784.9182 E_long   =    -19507.8889 Press    =       263.6062 
-Volume   =     10728.5025 
-SHAKE stats (type/ave/delta) on step 69000
-  3 1.00006 1.12521e-05
-  4 109.47 0.000612775
----------------- Step    69000 ----- CPU =    182.3876 (sec) ----------------
-TotEng   =     -3413.6465 KinEng   =       624.8159 Temp     =       287.9297 
-PotEng   =     -4038.4625 E_bond   =         0.6801 E_angle  =         3.4549 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       784.6368 
-E_coul   =     14682.6932 E_long   =    -19509.9275 Press    =       606.1702 
-Volume   =     10648.9823 
-SHAKE stats (type/ave/delta) on step 70000
-  3 1.00001 3.71218e-06
-  4 109.47 0.000371251
----------------- Step    70000 ----- CPU =    184.8906 (sec) ----------------
-TotEng   =     -3442.0392 KinEng   =       606.0215 Temp     =       279.2688 
-PotEng   =     -4048.0607 E_bond   =         0.4866 E_angle  =         2.2540 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       796.4613 
-E_coul   =     14661.1174 E_long   =    -19508.3800 Press    =       330.2604 
-Volume   =     10837.8745 
-SHAKE stats (type/ave/delta) on step 71000
-  3 1.00009 4.30501e-06
-  4 109.47 0.000393267
----------------- Step    71000 ----- CPU =    187.3456 (sec) ----------------
-TotEng   =     -3305.3225 KinEng   =       680.5776 Temp     =       313.6259 
-PotEng   =     -3985.9001 E_bond   =         1.2468 E_angle  =         1.8132 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       695.7499 
-E_coul   =     14825.5750 E_long   =    -19510.2850 Press    =      -954.5711 
-Volume   =     10825.1066 
-SHAKE stats (type/ave/delta) on step 72000
-  3 0.99986 2.07389e-05
-  4 109.47 0.00120392
----------------- Step    72000 ----- CPU =    190.0663 (sec) ----------------
-TotEng   =     -3357.5212 KinEng   =       664.4255 Temp     =       306.1827 
-PotEng   =     -4021.9467 E_bond   =         1.6192 E_angle  =         2.1607 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       748.1715 
-E_coul   =     14736.7084 E_long   =    -19510.6066 Press    =      -296.4732 
-Volume   =     10917.2683 
-SHAKE stats (type/ave/delta) on step 73000
-  3 1.00006 7.10562e-06
-  4 109.47 0.000679642
----------------- Step    73000 ----- CPU =    192.6574 (sec) ----------------
-TotEng   =     -3362.2069 KinEng   =       659.0536 Temp     =       303.7072 
-PotEng   =     -4021.2606 E_bond   =         0.8747 E_angle  =         2.9192 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       802.5440 
-E_coul   =     14682.3468 E_long   =    -19509.9453 Press    =      1269.1318 
-Volume   =     10690.8987 
-SHAKE stats (type/ave/delta) on step 74000
-  3 0.999977 3.78488e-06
-  4 109.47 0.000345569
----------------- Step    74000 ----- CPU =    195.1973 (sec) ----------------
-TotEng   =     -3326.9749 KinEng   =       691.5354 Temp     =       318.6755 
-PotEng   =     -4018.5103 E_bond   =         1.2749 E_angle  =         1.5178 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       820.3455 
-E_coul   =     14667.1611 E_long   =    -19508.8096 Press    =       755.5626 
-Volume   =     11084.9695 
-SHAKE stats (type/ave/delta) on step 75000
-  3 1.0001 3.87976e-06
-  4 109.47 0.000340175
----------------- Step    75000 ----- CPU =    197.8124 (sec) ----------------
-TotEng   =     -3378.7787 KinEng   =       668.9519 Temp     =       308.2686 
-PotEng   =     -4047.7307 E_bond   =         1.7223 E_angle  =         1.6364 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       781.4049 
-E_coul   =     14674.9262 E_long   =    -19507.4204 Press    =        61.2848 
-Volume   =     10980.2098 
-SHAKE stats (type/ave/delta) on step 76000
-  3 0.999925 7.02714e-06
-  4 109.47 0.000410518
----------------- Step    76000 ----- CPU =    200.4237 (sec) ----------------
-TotEng   =     -3390.4132 KinEng   =       623.0007 Temp     =       287.0932 
-PotEng   =     -4013.4139 E_bond   =         2.1864 E_angle  =         3.1332 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       721.7848 
-E_coul   =     14765.7711 E_long   =    -19506.2894 Press    =      -934.8202 
-Volume   =     11088.5353 
-SHAKE stats (type/ave/delta) on step 77000
-  3 0.999991 6.12433e-06
-  4 109.47 0.000529967
----------------- Step    77000 ----- CPU =    203.0580 (sec) ----------------
-TotEng   =     -3338.5240 KinEng   =       639.7705 Temp     =       294.8211 
-PotEng   =     -3978.2945 E_bond   =         2.9143 E_angle  =         4.0496 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       758.0366 
-E_coul   =     14763.8511 E_long   =    -19507.1461 Press    =       428.6170 
-Volume   =     10785.4242 
-SHAKE stats (type/ave/delta) on step 78000
-  3 1.00003 1.203e-05
-  4 109.47 0.00109932
----------------- Step    78000 ----- CPU =    205.6644 (sec) ----------------
-TotEng   =     -3351.5219 KinEng   =       627.5366 Temp     =       289.1834 
-PotEng   =     -3979.0585 E_bond   =         3.2309 E_angle  =         1.8534 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       687.2126 
-E_coul   =     14836.6117 E_long   =    -19507.9670 Press    =     -1694.3923 
-Volume   =     11106.4835 
-SHAKE stats (type/ave/delta) on step 79000
-  3 1 7.4921e-06
-  4 109.47 0.000679477
----------------- Step    79000 ----- CPU =    208.2493 (sec) ----------------
-TotEng   =     -3371.7734 KinEng   =       661.8952 Temp     =       305.0167 
-PotEng   =     -4033.6686 E_bond   =         1.2524 E_angle  =         2.3085 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       744.9943 
-E_coul   =     14729.8439 E_long   =    -19512.0677 Press    =      -633.6639 
-Volume   =     10983.5085 
-SHAKE stats (type/ave/delta) on step 80000
-  3 1.00007 6.85081e-06
-  4 109.47 0.000568892
----------------- Step    80000 ----- CPU =    210.8207 (sec) ----------------
-TotEng   =     -3362.7630 KinEng   =       662.7381 Temp     =       305.4051 
-PotEng   =     -4025.5011 E_bond   =         1.7024 E_angle  =         3.5244 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       729.6838 
-E_coul   =     14747.6396 E_long   =    -19508.0513 Press    =      -622.1251 
-Volume   =     10966.9458 
-SHAKE stats (type/ave/delta) on step 81000
-  3 1.00005 3.9327e-06
-  4 109.47 0.00039462
----------------- Step    81000 ----- CPU =    213.4528 (sec) ----------------
-TotEng   =     -3362.8467 KinEng   =       665.2930 Temp     =       306.5824 
-PotEng   =     -4028.1397 E_bond   =         1.3705 E_angle  =         3.1350 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       847.7842 
-E_coul   =     14628.5003 E_long   =    -19508.9297 Press    =      1698.4454 
-Volume   =     10914.8634 
-SHAKE stats (type/ave/delta) on step 82000
-  3 0.999922 4.09028e-06
-  4 109.47 0.000370429
----------------- Step    82000 ----- CPU =    216.0546 (sec) ----------------
-TotEng   =     -3391.7680 KinEng   =       663.7542 Temp     =       305.8733 
-PotEng   =     -4055.5222 E_bond   =         2.3680 E_angle  =         2.3041 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       809.6396 
-E_coul   =     14637.8285 E_long   =    -19507.6625 Press    =       861.1580 
-Volume   =     10834.9117 
-SHAKE stats (type/ave/delta) on step 83000
-  3 1.00003 7.0015e-06
-  4 109.47 0.000561784
----------------- Step    83000 ----- CPU =    218.7855 (sec) ----------------
-TotEng   =     -3352.4707 KinEng   =       682.3652 Temp     =       314.4497 
-PotEng   =     -4034.8360 E_bond   =         3.9567 E_angle  =         1.8106 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       747.4765 
-E_coul   =     14718.7181 E_long   =    -19506.7979 Press    =      -174.2672 
-Volume   =     10905.1441 
-SHAKE stats (type/ave/delta) on step 84000
-  3 0.999957 8.70919e-06
-  4 109.47 0.000551575
----------------- Step    84000 ----- CPU =    221.4156 (sec) ----------------
-TotEng   =     -3370.9200 KinEng   =       644.7378 Temp     =       297.1101 
-PotEng   =     -4015.6578 E_bond   =         1.9333 E_angle  =         3.2140 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       815.6388 
-E_coul   =     14671.9581 E_long   =    -19508.4020 Press    =      1095.4722 
-Volume   =     10967.2121 
-SHAKE stats (type/ave/delta) on step 85000
-  3 1.00001 4.91375e-06
-  4 109.47 0.000441284
----------------- Step    85000 ----- CPU =    223.9533 (sec) ----------------
-TotEng   =     -3333.0973 KinEng   =       664.5709 Temp     =       306.2497 
-PotEng   =     -3997.6681 E_bond   =         1.2637 E_angle  =         2.8946 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       747.1930 
-E_coul   =     14759.8352 E_long   =    -19508.8546 Press    =      -188.4652 
-Volume   =     10839.2698 
-SHAKE stats (type/ave/delta) on step 86000
-  3 1.00007 1.51063e-05
-  4 109.47 0.00108157
----------------- Step    86000 ----- CPU =    226.5264 (sec) ----------------
-TotEng   =     -3331.7588 KinEng   =       657.3841 Temp     =       302.9378 
-PotEng   =     -3989.1429 E_bond   =         0.6204 E_angle  =         2.6604 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       683.3094 
-E_coul   =     14830.7155 E_long   =    -19506.4487 Press    =     -1185.2665 
-Volume   =     10900.5955 
-SHAKE stats (type/ave/delta) on step 87000
-  3 0.999943 5.68927e-06
-  4 109.47 0.00045451
----------------- Step    87000 ----- CPU =    229.0988 (sec) ----------------
-TotEng   =     -3338.3469 KinEng   =       650.8672 Temp     =       299.9347 
-PotEng   =     -3989.2140 E_bond   =         1.2453 E_angle  =         3.9514 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       785.1701 
-E_coul   =     14729.1081 E_long   =    -19508.6888 Press    =       836.9961 
-Volume   =     10677.7035 
-SHAKE stats (type/ave/delta) on step 88000
-  3 1.00006 8.4521e-06
-  4 109.47 0.000920376
----------------- Step    88000 ----- CPU =    231.6931 (sec) ----------------
-TotEng   =     -3354.1755 KinEng   =       687.8228 Temp     =       316.9647 
-PotEng   =     -4041.9983 E_bond   =         2.5577 E_angle  =         4.6369 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       763.9506 
-E_coul   =     14698.3368 E_long   =    -19511.4804 Press    =        90.5823 
-Volume   =     10736.9031 
-SHAKE stats (type/ave/delta) on step 89000
-  3 1.00015 6.70922e-06
-  4 109.47 0.000512052
----------------- Step    89000 ----- CPU =    234.3218 (sec) ----------------
-TotEng   =     -3472.4330 KinEng   =       609.9708 Temp     =       281.0887 
-PotEng   =     -4082.4038 E_bond   =         1.7764 E_angle  =         5.4873 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       796.2759 
-E_coul   =     14622.9523 E_long   =    -19508.8957 Press    =       293.1971 
-Volume   =     10645.1422 
-SHAKE stats (type/ave/delta) on step 90000
-  3 0.999969 3.4986e-06
-  4 109.47 0.000351218
----------------- Step    90000 ----- CPU =    236.9417 (sec) ----------------
-TotEng   =     -3386.8967 KinEng   =       653.8445 Temp     =       301.3067 
-PotEng   =     -4040.7412 E_bond   =         1.0510 E_angle  =         3.0663 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       788.0853 
-E_coul   =     14674.7708 E_long   =    -19507.7145 Press    =       242.8113 
-Volume   =     10877.3529 
-SHAKE stats (type/ave/delta) on step 91000
-  3 1.00001 5.8932e-06
-  4 109.47 0.000557389
----------------- Step    91000 ----- CPU =    239.4618 (sec) ----------------
-TotEng   =     -3375.4363 KinEng   =       653.0793 Temp     =       300.9541 
-PotEng   =     -4028.5156 E_bond   =         0.5126 E_angle  =         2.1700 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       783.9461 
-E_coul   =     14695.4837 E_long   =    -19510.6281 Press    =       757.0494 
-Volume   =     10697.5784 
-SHAKE stats (type/ave/delta) on step 92000
-  3 0.999922 9.09257e-06
-  4 109.47 0.000836974
----------------- Step    92000 ----- CPU =    242.0295 (sec) ----------------
-TotEng   =     -3347.6896 KinEng   =       673.6774 Temp     =       310.4461 
-PotEng   =     -4021.3670 E_bond   =         2.7372 E_angle  =         2.3113 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       801.4488 
-E_coul   =     14681.1662 E_long   =    -19509.0304 Press    =       398.0776 
-Volume   =     11025.5700 
-SHAKE stats (type/ave/delta) on step 93000
-  3 0.999971 1.10657e-05
-  4 109.47 0.00117119
----------------- Step    93000 ----- CPU =    244.5440 (sec) ----------------
-TotEng   =     -3381.6258 KinEng   =       645.2368 Temp     =       297.3401 
-PotEng   =     -4026.8626 E_bond   =         2.6228 E_angle  =         2.2100 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       759.8745 
-E_coul   =     14715.4375 E_long   =    -19507.0074 Press    =      -206.7420 
-Volume   =     11036.3284 
-SHAKE stats (type/ave/delta) on step 94000
-  3 1.00001 1.04438e-05
-  4 109.47 0.00105348
----------------- Step    94000 ----- CPU =    247.0807 (sec) ----------------
-TotEng   =     -3344.9862 KinEng   =       650.7278 Temp     =       299.8705 
-PotEng   =     -3995.7140 E_bond   =         2.8546 E_angle  =         2.0121 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       802.8723 
-E_coul   =     14706.3940 E_long   =    -19509.8470 Press    =       554.7508 
-Volume   =     11155.2857 
-SHAKE stats (type/ave/delta) on step 95000
-  3 1.00016 1.69373e-05
-  4 109.47 0.00119697
----------------- Step    95000 ----- CPU =    249.5708 (sec) ----------------
-TotEng   =     -3344.8760 KinEng   =       659.9015 Temp     =       304.0979 
-PotEng   =     -4004.7775 E_bond   =         3.1925 E_angle  =         3.5433 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       776.2746 
-E_coul   =     14717.3870 E_long   =    -19505.1749 Press    =      -124.3741 
-Volume   =     11241.2937 
-SHAKE stats (type/ave/delta) on step 96000
-  3 0.999866 3.89426e-06
-  4 109.47 0.000362911
----------------- Step    96000 ----- CPU =    252.1041 (sec) ----------------
-TotEng   =     -3381.9871 KinEng   =       655.5254 Temp     =       302.0813 
-PotEng   =     -4037.5124 E_bond   =         3.1998 E_angle  =         2.5847 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       728.1462 
-E_coul   =     14735.0937 E_long   =    -19506.5367 Press    =      -417.1190 
-Volume   =     10767.5121 
-SHAKE stats (type/ave/delta) on step 97000
-  3 0.999908 6.55099e-06
-  4 109.47 0.000477112
----------------- Step    97000 ----- CPU =    254.8412 (sec) ----------------
-TotEng   =     -3342.4093 KinEng   =       666.1860 Temp     =       306.9940 
-PotEng   =     -4008.5953 E_bond   =         3.8926 E_angle  =         3.2225 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       754.8188 
-E_coul   =     14738.6568 E_long   =    -19509.1859 Press    =      -233.9654 
-Volume   =     10911.7254 
-SHAKE stats (type/ave/delta) on step 98000
-  3 0.999872 3.92329e-06
-  4 109.47 0.000491962
----------------- Step    98000 ----- CPU =    257.3995 (sec) ----------------
-TotEng   =     -3395.9465 KinEng   =       645.0579 Temp     =       297.2577 
-PotEng   =     -4041.0045 E_bond   =         1.5226 E_angle  =         1.9688 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       717.5641 
-E_coul   =     14746.9755 E_long   =    -19509.0354 Press    =      -960.4178 
-Volume   =     10887.1877 
-SHAKE stats (type/ave/delta) on step 99000
-  3 0.999986 6.78206e-06
-  4 109.47 0.000631311
----------------- Step    99000 ----- CPU =    259.9927 (sec) ----------------
-TotEng   =     -3405.3579 KinEng   =       662.4514 Temp     =       305.2730 
-PotEng   =     -4067.8094 E_bond   =         2.8031 E_angle  =         1.3426 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       802.9387 
-E_coul   =     14633.6321 E_long   =    -19508.5258 Press    =       691.3339 
-Volume   =     10682.2139 
-SHAKE stats (type/ave/delta) on step 100000
-  3 0.999966 4.07997e-06
-  4 109.47 0.000398846
----------------- Step   100000 ----- CPU =    262.5668 (sec) ----------------
-TotEng   =     -3322.7040 KinEng   =       664.7507 Temp     =       306.3325 
-PotEng   =     -3987.4547 E_bond   =         3.2328 E_angle  =         2.9591 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       712.5107 
-E_coul   =     14803.1014 E_long   =    -19509.2587 Press    =      -335.8828 
-Volume   =     10913.4022 
-SHAKE stats (type/ave/delta) on step 101000
-  3 0.999973 7.56886e-06
-  4 109.47 0.000991994
----------------- Step   101000 ----- CPU =    265.1339 (sec) ----------------
-TotEng   =     -3352.1024 KinEng   =       654.6769 Temp     =       301.6903 
-PotEng   =     -4006.7793 E_bond   =         1.2778 E_angle  =         2.7799 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       793.9895 
-E_coul   =     14704.8106 E_long   =    -19509.6372 Press    =       999.4650 
-Volume   =     10790.9390 
-SHAKE stats (type/ave/delta) on step 102000
-  3 0.999879 5.22384e-06
-  4 109.47 0.000388435
----------------- Step   102000 ----- CPU =    267.7305 (sec) ----------------
-TotEng   =     -3383.2798 KinEng   =       617.9214 Temp     =       284.7525 
-PotEng   =     -4001.2011 E_bond   =         2.5797 E_angle  =         4.1474 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       738.6957 
-E_coul   =     14761.4376 E_long   =    -19508.0615 Press    =      -253.6443 
-Volume   =     10799.4781 
-SHAKE stats (type/ave/delta) on step 103000
-  3 1.00001 4.58393e-06
-  4 109.47 0.000422812
----------------- Step   103000 ----- CPU =    270.3038 (sec) ----------------
-TotEng   =     -3363.1906 KinEng   =       644.0215 Temp     =       296.7800 
-PotEng   =     -4007.2121 E_bond   =         2.9067 E_angle  =         3.4328 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       706.7515 
-E_coul   =     14787.4429 E_long   =    -19507.7461 Press    =     -1115.9352 
-Volume   =     10940.0326 
-SHAKE stats (type/ave/delta) on step 104000
-  3 1.00002 8.42634e-06
-  4 109.47 0.000616045
----------------- Step   104000 ----- CPU =    272.9016 (sec) ----------------
-TotEng   =     -3400.9153 KinEng   =       667.3646 Temp     =       307.5371 
-PotEng   =     -4068.2800 E_bond   =         2.6622 E_angle  =         2.1175 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       802.6731 
-E_coul   =     14636.1283 E_long   =    -19511.8611 Press    =       891.7742 
-Volume   =     10625.2899 
-SHAKE stats (type/ave/delta) on step 105000
-  3 1.00003 3.6649e-06
-  4 109.47 0.000400373
----------------- Step   105000 ----- CPU =    275.4748 (sec) ----------------
-TotEng   =     -3358.7226 KinEng   =       651.6266 Temp     =       300.2846 
-PotEng   =     -4010.3492 E_bond   =         1.4068 E_angle  =         2.7525 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       707.0483 
-E_coul   =     14788.2513 E_long   =    -19509.8082 Press    =      -928.7997 
-Volume   =     10982.6466 
-SHAKE stats (type/ave/delta) on step 106000
-  3 0.99998 4.19398e-06
-  4 109.47 0.00041429
----------------- Step   106000 ----- CPU =    278.0575 (sec) ----------------
-TotEng   =     -3359.7985 KinEng   =       647.7469 Temp     =       298.4968 
-PotEng   =     -4007.5454 E_bond   =         2.2071 E_angle  =         3.8528 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       758.6263 
-E_coul   =     14736.0203 E_long   =    -19508.2518 Press    =       127.1656 
-Volume   =     10796.5320 
-SHAKE stats (type/ave/delta) on step 107000
-  3 1.00009 5.77386e-06
-  4 109.47 0.000449493
----------------- Step   107000 ----- CPU =    280.6715 (sec) ----------------
-TotEng   =     -3410.7803 KinEng   =       658.0669 Temp     =       303.2525 
-PotEng   =     -4068.8472 E_bond   =         3.0438 E_angle  =         1.6513 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       835.7892 
-E_coul   =     14600.8773 E_long   =    -19510.2088 Press    =      1889.9585 
-Volume   =     10567.0840 
-SHAKE stats (type/ave/delta) on step 108000
-  3 0.999953 5.59478e-06
-  4 109.47 0.00046323
----------------- Step   108000 ----- CPU =    283.3857 (sec) ----------------
-TotEng   =     -3332.7882 KinEng   =       643.9148 Temp     =       296.7309 
-PotEng   =     -3976.7030 E_bond   =         1.2939 E_angle  =         1.9075 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       677.2796 
-E_coul   =     14849.7634 E_long   =    -19506.9474 Press    =     -1635.1534 
-Volume   =     10924.3076 
-SHAKE stats (type/ave/delta) on step 109000
-  3 1.00003 7.46914e-06
-  4 109.47 0.000602461
----------------- Step   109000 ----- CPU =    286.0345 (sec) ----------------
-TotEng   =     -3327.2253 KinEng   =       632.3944 Temp     =       291.4220 
-PotEng   =     -3959.6197 E_bond   =         1.1515 E_angle  =         3.2362 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       731.2674 
-E_coul   =     14813.4989 E_long   =    -19508.7738 Press    =        13.1743 
-Volume   =     10891.8572 
-SHAKE stats (type/ave/delta) on step 110000
-  3 0.999998 4.7642e-06
-  4 109.47 0.000394075
----------------- Step   110000 ----- CPU =    288.5822 (sec) ----------------
-TotEng   =     -3356.4561 KinEng   =       644.8129 Temp     =       297.1447 
-PotEng   =     -4001.2690 E_bond   =         2.7432 E_angle  =         1.9789 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       754.5032 
-E_coul   =     14748.1794 E_long   =    -19508.6736 Press    =       -94.3609 
-Volume   =     10771.2451 
-SHAKE stats (type/ave/delta) on step 111000
-  3 1 4.29539e-06
-  4 109.47 0.000394212
----------------- Step   111000 ----- CPU =    291.1244 (sec) ----------------
-TotEng   =     -3364.7036 KinEng   =       631.4599 Temp     =       290.9914 
-PotEng   =     -3996.1634 E_bond   =         1.0598 E_angle  =         1.4086 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       737.2092 
-E_coul   =     14770.9081 E_long   =    -19506.7491 Press    =        45.7150 
-Volume   =     10656.9627 
-SHAKE stats (type/ave/delta) on step 112000
-  3 0.999993 5.97349e-06
-  4 109.47 0.000530948
----------------- Step   112000 ----- CPU =    293.7292 (sec) ----------------
-TotEng   =     -3367.1494 KinEng   =       657.5294 Temp     =       303.0048 
-PotEng   =     -4024.6787 E_bond   =         1.1431 E_angle  =         2.7189 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       787.1585 
-E_coul   =     14692.8394 E_long   =    -19508.5386 Press    =      1360.5807 
-Volume   =     10458.5995 
-SHAKE stats (type/ave/delta) on step 113000
-  3 0.999941 6.42162e-06
-  4 109.47 0.000768703
----------------- Step   113000 ----- CPU =    296.3126 (sec) ----------------
-TotEng   =     -3420.5670 KinEng   =       656.2383 Temp     =       302.4098 
-PotEng   =     -4076.8052 E_bond   =         2.1259 E_angle  =         0.9715 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       805.0794 
-E_coul   =     14625.7276 E_long   =    -19510.7096 Press    =       558.7891 
-Volume   =     10631.8024 
-SHAKE stats (type/ave/delta) on step 114000
-  3 1.00007 7.13822e-06
-  4 109.47 0.000556798
----------------- Step   114000 ----- CPU =    298.9356 (sec) ----------------
-TotEng   =     -3316.1311 KinEng   =       658.9383 Temp     =       303.6541 
-PotEng   =     -3975.0694 E_bond   =         0.9589 E_angle  =         0.8165 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       754.0111 
-E_coul   =     14778.5119 E_long   =    -19509.3678 Press    =       510.3562 
-Volume   =     10917.0900 
-SHAKE stats (type/ave/delta) on step 115000
-  3 1.00008 3.68787e-06
-  4 109.47 0.00037612
----------------- Step   115000 ----- CPU =    301.5526 (sec) ----------------
-TotEng   =     -3331.1548 KinEng   =       649.4768 Temp     =       299.2940 
-PotEng   =     -3980.6316 E_bond   =         2.8578 E_angle  =         3.0256 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       689.8803 
-E_coul   =     14832.2763 E_long   =    -19508.6716 Press    =     -1006.1903 
-Volume   =     10737.9592 
-SHAKE stats (type/ave/delta) on step 116000
-  3 0.999933 4.7877e-06
-  4 109.47 0.00051974
----------------- Step   116000 ----- CPU =    304.1801 (sec) ----------------
-TotEng   =     -3395.5939 KinEng   =       636.4618 Temp     =       293.2964 
-PotEng   =     -4032.0557 E_bond   =         1.5032 E_angle  =         2.3295 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       784.7682 
-E_coul   =     14685.7825 E_long   =    -19506.4392 Press    =       584.0460 
-Volume   =     10710.4563 
-SHAKE stats (type/ave/delta) on step 117000
-  3 0.999984 9.3518e-06
-  4 109.47 0.000678252
----------------- Step   117000 ----- CPU =    306.7505 (sec) ----------------
-TotEng   =     -3327.8393 KinEng   =       639.7426 Temp     =       294.8082 
-PotEng   =     -3967.5819 E_bond   =         2.3728 E_angle  =         2.8036 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       759.4821 
-E_coul   =     14775.5299 E_long   =    -19507.7704 Press    =       385.4708 
-Volume   =     10730.5846 
-SHAKE stats (type/ave/delta) on step 118000
-  3 1.00007 4.17951e-06
-  4 109.47 0.000393709
----------------- Step   118000 ----- CPU =    309.3614 (sec) ----------------
-TotEng   =     -3369.7343 KinEng   =       662.0922 Temp     =       305.1075 
-PotEng   =     -4031.8265 E_bond   =         1.3588 E_angle  =         1.9618 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       797.2324 
-E_coul   =     14676.2682 E_long   =    -19508.6477 Press    =       893.1467 
-Volume   =     10776.8624 
-SHAKE stats (type/ave/delta) on step 119000
-  3 1.00004 1.67072e-05
-  4 109.47 0.000899991
----------------- Step   119000 ----- CPU =    311.9382 (sec) ----------------
-TotEng   =     -3348.8582 KinEng   =       672.3043 Temp     =       309.8134 
-PotEng   =     -4021.1625 E_bond   =         1.6070 E_angle  =         2.1588 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       816.0733 
-E_coul   =     14666.0770 E_long   =    -19507.0787 Press    =       971.4831 
-Volume   =     10834.3536 
-SHAKE stats (type/ave/delta) on step 120000
-  3 0.99993 4.16998e-06
-  4 109.47 0.000396193
----------------- Step   120000 ----- CPU =    314.6622 (sec) ----------------
-TotEng   =     -3461.5138 KinEng   =       612.9746 Temp     =       282.4729 
-PotEng   =     -4074.4885 E_bond   =         1.2159 E_angle  =         4.5779 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       763.3842 
-E_coul   =     14665.5640 E_long   =    -19509.2305 Press    =      -273.6322 
-Volume   =     10695.9203 
-SHAKE stats (type/ave/delta) on step 121000
-  3 1.00008 1.00661e-05
-  4 109.47 0.000725403
----------------- Step   121000 ----- CPU =    317.2919 (sec) ----------------
-TotEng   =     -3358.8672 KinEng   =       667.2844 Temp     =       307.5001 
-PotEng   =     -4026.1516 E_bond   =         2.9420 E_angle  =         2.2136 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       767.2873 
-E_coul   =     14710.8576 E_long   =    -19509.4521 Press    =       112.3798 
-Volume   =     10854.9279 
-SHAKE stats (type/ave/delta) on step 122000
-  3 1.00005 4.28484e-06
-  4 109.47 0.000353814
----------------- Step   122000 ----- CPU =    319.9598 (sec) ----------------
-TotEng   =     -3389.0023 KinEng   =       637.0513 Temp     =       293.5680 
-PotEng   =     -4026.0536 E_bond   =         2.0390 E_angle  =         1.3731 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       875.7538 
-E_coul   =     14602.2924 E_long   =    -19507.5120 Press    =      1991.4585 
-Volume   =     10937.7804 
-SHAKE stats (type/ave/delta) on step 123000
-  3 1.00004 5.90739e-06
-  4 109.47 0.000638255
----------------- Step   123000 ----- CPU =    322.5978 (sec) ----------------
-TotEng   =     -3352.2239 KinEng   =       671.0719 Temp     =       309.2455 
-PotEng   =     -4023.2958 E_bond   =         1.9686 E_angle  =         3.1269 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       694.7579 
-E_coul   =     14786.8916 E_long   =    -19510.0408 Press    =     -1234.2697 
-Volume   =     10936.9540 
-SHAKE stats (type/ave/delta) on step 124000
-  3 0.999994 6.17428e-06
-  4 109.47 0.000631089
----------------- Step   124000 ----- CPU =    325.2513 (sec) ----------------
-TotEng   =     -3359.7100 KinEng   =       659.4836 Temp     =       303.9053 
-PotEng   =     -4019.1936 E_bond   =         2.0520 E_angle  =         2.1931 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       764.3133 
-E_coul   =     14721.3658 E_long   =    -19509.1178 Press    =       318.3882 
-Volume   =     10625.3471 
-SHAKE stats (type/ave/delta) on step 125000
-  3 1.00006 1.78086e-05
-  4 109.47 0.00118137
----------------- Step   125000 ----- CPU =    327.8930 (sec) ----------------
-TotEng   =     -3387.3799 KinEng   =       640.3779 Temp     =       295.1010 
-PotEng   =     -4027.7578 E_bond   =         1.0712 E_angle  =         3.0602 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       742.1804 
-E_coul   =     14732.7942 E_long   =    -19506.8637 Press    =      -497.7773 
-Volume   =     10801.9436 
-SHAKE stats (type/ave/delta) on step 126000
-  3 0.999897 1.29644e-05
-  4 109.47 0.00139213
----------------- Step   126000 ----- CPU =    330.5917 (sec) ----------------
-TotEng   =     -3316.2914 KinEng   =       644.6924 Temp     =       297.0892 
-PotEng   =     -3960.9838 E_bond   =         0.8270 E_angle  =         2.2713 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       717.4770 
-E_coul   =     14825.2231 E_long   =    -19506.7823 Press    =      -520.1221 
-Volume   =     10997.0086 
-SHAKE stats (type/ave/delta) on step 127000
-  3 0.99998 7.14873e-06
-  4 109.47 0.000582573
----------------- Step   127000 ----- CPU =    333.3613 (sec) ----------------
-TotEng   =     -3362.6722 KinEng   =       662.0308 Temp     =       305.0791 
-PotEng   =     -4024.7030 E_bond   =         1.3894 E_angle  =         2.3564 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       806.6866 
-E_coul   =     14671.6779 E_long   =    -19506.8133 Press    =       735.5046 
-Volume   =     10746.7477 
-SHAKE stats (type/ave/delta) on step 128000
-  3 1.00007 9.47096e-06
-  4 109.47 0.00065317
----------------- Step   128000 ----- CPU =    336.0695 (sec) ----------------
-TotEng   =     -3363.3411 KinEng   =       640.5278 Temp     =       295.1700 
-PotEng   =     -4003.8689 E_bond   =         2.7879 E_angle  =         3.4693 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       778.0545 
-E_coul   =     14720.2999 E_long   =    -19508.4804 Press    =       804.4823 
-Volume   =     10777.6025 
-SHAKE stats (type/ave/delta) on step 129000
-  3 1.00009 7.03837e-06
-  4 109.47 0.000620448
----------------- Step   129000 ----- CPU =    338.7688 (sec) ----------------
-TotEng   =     -3376.5376 KinEng   =       664.3832 Temp     =       306.1632 
-PotEng   =     -4040.9208 E_bond   =         2.5435 E_angle  =         3.0495 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       775.7240 
-E_coul   =     14685.7386 E_long   =    -19507.9765 Press    =       246.4119 
-Volume   =     10716.6370 
-SHAKE stats (type/ave/delta) on step 130000
-  3 1.00011 5.89797e-06
-  4 109.47 0.000612352
----------------- Step   130000 ----- CPU =    341.5069 (sec) ----------------
-TotEng   =     -3326.4286 KinEng   =       635.5339 Temp     =       292.8688 
-PotEng   =     -3961.9625 E_bond   =         1.4747 E_angle  =         5.9125 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       713.0765 
-E_coul   =     14826.4703 E_long   =    -19508.8966 Press    =      -205.6695 
-Volume   =     10949.4939 
-SHAKE stats (type/ave/delta) on step 131000
-  3 1.00001 6.43737e-06
-  4 109.47 0.000596843
----------------- Step   131000 ----- CPU =    344.3175 (sec) ----------------
-TotEng   =     -3354.8357 KinEng   =       673.0103 Temp     =       310.1388 
-PotEng   =     -4027.8460 E_bond   =         2.7688 E_angle  =         2.9257 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       767.1613 
-E_coul   =     14709.2966 E_long   =    -19509.9984 Press    =      -135.2071 
-Volume   =     10983.1632 
-SHAKE stats (type/ave/delta) on step 132000
-  3 1.0001 3.4564e-06
-  4 109.47 0.000355054
----------------- Step   132000 ----- CPU =    346.9260 (sec) ----------------
-TotEng   =     -3372.2868 KinEng   =       661.1714 Temp     =       304.6831 
-PotEng   =     -4033.4582 E_bond   =         2.2835 E_angle  =         4.1552 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       742.9030 
-E_coul   =     14728.3480 E_long   =    -19511.1478 Press    =      -461.2548 
-Volume   =     10916.3895 
-SHAKE stats (type/ave/delta) on step 133000
-  3 0.999888 1.01818e-05
-  4 109.47 0.000964251
----------------- Step   133000 ----- CPU =    349.4453 (sec) ----------------
-TotEng   =     -3355.5560 KinEng   =       640.7610 Temp     =       295.2775 
-PotEng   =     -3996.3170 E_bond   =         1.4184 E_angle  =         5.4982 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       740.6415 
-E_coul   =     14765.1697 E_long   =    -19509.0449 Press    =      -599.1217 
-Volume   =     11038.0437 
-SHAKE stats (type/ave/delta) on step 134000
-  3 0.99995 7.66857e-06
-  4 109.47 0.000650711
----------------- Step   134000 ----- CPU =    351.9919 (sec) ----------------
-TotEng   =     -3397.1796 KinEng   =       660.9618 Temp     =       304.5865 
-PotEng   =     -4058.1414 E_bond   =         1.5804 E_angle  =         3.1141 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       751.5163 
-E_coul   =     14693.3468 E_long   =    -19507.6990 Press    =      -645.2380 
-Volume   =     10904.3990 
-SHAKE stats (type/ave/delta) on step 135000
-  3 1.0001 5.0033e-06
-  4 109.47 0.000371745
----------------- Step   135000 ----- CPU =    354.5416 (sec) ----------------
-TotEng   =     -3380.2373 KinEng   =       653.0014 Temp     =       300.9182 
-PotEng   =     -4033.2387 E_bond   =         2.7001 E_angle  =         2.4783 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       772.0479 
-E_coul   =     14700.3438 E_long   =    -19510.8088 Press    =      -133.5732 
-Volume   =     10808.6215 
-SHAKE stats (type/ave/delta) on step 136000
-  3 0.999982 7.07728e-06
-  4 109.47 0.000512779
----------------- Step   136000 ----- CPU =    357.0976 (sec) ----------------
-TotEng   =     -3364.5827 KinEng   =       627.7341 Temp     =       289.2744 
-PotEng   =     -3992.3168 E_bond   =         3.2985 E_angle  =         3.4949 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       722.7564 
-E_coul   =     14787.3698 E_long   =    -19509.2364 Press    =      -590.6319 
-Volume   =     10932.6217 
-SHAKE stats (type/ave/delta) on step 137000
-  3 1.00004 1.08466e-05
-  4 109.47 0.00115285
----------------- Step   137000 ----- CPU =    359.7006 (sec) ----------------
-TotEng   =     -3372.7399 KinEng   =       659.9511 Temp     =       304.1208 
-PotEng   =     -4032.6909 E_bond   =         1.2958 E_angle  =         4.2999 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       777.6537 
-E_coul   =     14692.0187 E_long   =    -19507.9590 Press    =       105.8697 
-Volume   =     10898.9383 
-SHAKE stats (type/ave/delta) on step 138000
-  3 0.999977 1.0667e-05
-  4 109.47 0.00071954
----------------- Step   138000 ----- CPU =    362.3204 (sec) ----------------
-TotEng   =     -3391.8903 KinEng   =       636.7641 Temp     =       293.4357 
-PotEng   =     -4028.6545 E_bond   =         1.3448 E_angle  =         1.1863 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       742.3431 
-E_coul   =     14734.4339 E_long   =    -19507.9626 Press    =      -244.1717 
-Volume   =     10687.1849 
-SHAKE stats (type/ave/delta) on step 139000
-  3 1.00005 4.13922e-06
-  4 109.47 0.000479518
----------------- Step   139000 ----- CPU =    364.9132 (sec) ----------------
-TotEng   =     -3339.2859 KinEng   =       648.6823 Temp     =       298.9278 
-PotEng   =     -3987.9681 E_bond   =         1.2435 E_angle  =         6.2435 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       744.2257 
-E_coul   =     14769.1047 E_long   =    -19508.7854 Press    =        91.5910 
-Volume   =     10740.3597 
-SHAKE stats (type/ave/delta) on step 140000
-  3 1.00005 4.43748e-06
-  4 109.47 0.000427052
----------------- Step   140000 ----- CPU =    367.5219 (sec) ----------------
-TotEng   =     -3287.3255 KinEng   =       659.0603 Temp     =       303.7103 
-PotEng   =     -3946.3858 E_bond   =         3.4844 E_angle  =         3.8679 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       747.9195 
-E_coul   =     14807.2459 E_long   =    -19508.9034 Press    =      -211.3720 
-Volume   =     11084.6088 
-SHAKE stats (type/ave/delta) on step 141000
-  3 0.999998 8.63678e-06
-  4 109.47 0.000716234
----------------- Step   141000 ----- CPU =    370.1242 (sec) ----------------
-TotEng   =     -3312.4983 KinEng   =       704.8151 Temp     =       324.7951 
-PotEng   =     -4017.3134 E_bond   =         1.2256 E_angle  =         4.9707 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       781.8521 
-E_coul   =     14703.2822 E_long   =    -19508.6440 Press    =       853.4740 
-Volume   =     10733.0480 
-SHAKE stats (type/ave/delta) on step 142000
-  3 0.999968 7.38215e-06
-  4 109.47 0.000765884
----------------- Step   142000 ----- CPU =    372.7171 (sec) ----------------
-TotEng   =     -3299.9106 KinEng   =       669.8400 Temp     =       308.6778 
-PotEng   =     -3969.7507 E_bond   =         3.5903 E_angle  =         4.5972 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       782.8842 
-E_coul   =     14747.8773 E_long   =    -19508.6996 Press    =       526.0473 
-Volume   =     10869.1740 
-SHAKE stats (type/ave/delta) on step 143000
-  3 0.999927 3.84781e-06
-  4 109.47 0.000379004
----------------- Step   143000 ----- CPU =    375.5013 (sec) ----------------
-TotEng   =     -3353.8386 KinEng   =       662.8617 Temp     =       305.4620 
-PotEng   =     -4016.7003 E_bond   =         1.2698 E_angle  =         6.5867 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       730.5029 
-E_coul   =     14753.6187 E_long   =    -19508.6784 Press    =      -212.7571 
-Volume   =     10740.5651 
-SHAKE stats (type/ave/delta) on step 144000
-  3 0.999884 2.61332e-05
-  4 109.47 0.0022663
----------------- Step   144000 ----- CPU =    378.1438 (sec) ----------------
-TotEng   =     -3389.5269 KinEng   =       643.6026 Temp     =       296.5870 
-PotEng   =     -4033.1295 E_bond   =         1.6671 E_angle  =         2.5866 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       750.3450 
-E_coul   =     14720.4665 E_long   =    -19508.1946 Press    =        68.7726 
-Volume   =     10561.3252 
-SHAKE stats (type/ave/delta) on step 145000
-  3 1.00001 1.31767e-05
-  4 109.47 0.00155876
----------------- Step   145000 ----- CPU =    380.7506 (sec) ----------------
-TotEng   =     -3399.4763 KinEng   =       654.8093 Temp     =       301.7513 
-PotEng   =     -4054.2857 E_bond   =         3.8447 E_angle  =         3.9602 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       755.9339 
-E_coul   =     14691.9043 E_long   =    -19509.9288 Press    =      -551.1289 
-Volume   =     10841.4527 
-SHAKE stats (type/ave/delta) on step 146000
-  3 1.00002 5.92298e-06
-  4 109.47 0.000410846
----------------- Step   146000 ----- CPU =    383.3178 (sec) ----------------
-TotEng   =     -3388.3240 KinEng   =       645.2954 Temp     =       297.3671 
-PotEng   =     -4033.6194 E_bond   =         3.1035 E_angle  =         4.5231 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       828.3146 
-E_coul   =     14637.1852 E_long   =    -19506.7458 Press    =      1007.1760 
-Volume   =     10885.0768 
-SHAKE stats (type/ave/delta) on step 147000
-  3 1.00002 1.11985e-05
-  4 109.47 0.00100588
----------------- Step   147000 ----- CPU =    385.9519 (sec) ----------------
-TotEng   =     -3366.2511 KinEng   =       664.0179 Temp     =       305.9949 
-PotEng   =     -4030.2690 E_bond   =         1.6176 E_angle  =         4.3887 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       743.8967 
-E_coul   =     14728.5691 E_long   =    -19508.7411 Press    =      -239.9148 
-Volume   =     10838.7921 
-SHAKE stats (type/ave/delta) on step 148000
-  3 1.00012 4.39206e-06
-  4 109.47 0.000399531
----------------- Step   148000 ----- CPU =    388.6067 (sec) ----------------
-TotEng   =     -3363.2236 KinEng   =       638.8842 Temp     =       294.4127 
-PotEng   =     -4002.1078 E_bond   =         1.4805 E_angle  =         3.6735 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       766.3747 
-E_coul   =     14732.9840 E_long   =    -19506.6205 Press    =       -59.9105 
-Volume   =     10974.4503 
-SHAKE stats (type/ave/delta) on step 149000
-  3 1.00007 9.6878e-06
-  4 109.47 0.000799329
----------------- Step   149000 ----- CPU =    391.2973 (sec) ----------------
-TotEng   =     -3435.8692 KinEng   =       637.8206 Temp     =       293.9225 
-PotEng   =     -4073.6898 E_bond   =         1.0339 E_angle  =         5.0979 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       772.4943 
-E_coul   =     14657.1135 E_long   =    -19509.4293 Press    =       -89.9684 
-Volume   =     10773.3134 
-SHAKE stats (type/ave/delta) on step 150000
-  3 1.00005 4.75466e-06
-  4 109.47 0.000408107
----------------- Step   150000 ----- CPU =    393.9823 (sec) ----------------
-TotEng   =     -3354.2439 KinEng   =       669.0713 Temp     =       308.3235 
-PotEng   =     -4023.3152 E_bond   =         0.8235 E_angle  =         5.5036 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       756.4884 
-E_coul   =     14720.9744 E_long   =    -19507.1050 Press    =       -63.7602 
-Volume   =     10855.1460 
-SHAKE stats (type/ave/delta) on step 151000
-  3 0.999963 4.85028e-06
-  4 109.47 0.000526088
----------------- Step   151000 ----- CPU =    396.5803 (sec) ----------------
-TotEng   =     -3354.1902 KinEng   =       647.6738 Temp     =       298.4631 
-PotEng   =     -4001.8640 E_bond   =         2.4840 E_angle  =         4.3732 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       741.6378 
-E_coul   =     14758.5313 E_long   =    -19508.8902 Press    =      -422.6589 
-Volume   =     10938.3287 
-SHAKE stats (type/ave/delta) on step 152000
-  3 1.00002 4.49188e-06
-  4 109.47 0.000436944
----------------- Step   152000 ----- CPU =    399.1970 (sec) ----------------
-TotEng   =     -3409.3164 KinEng   =       622.8848 Temp     =       287.0398 
-PotEng   =     -4032.2012 E_bond   =         1.7217 E_angle  =         4.7981 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       758.0808 
-E_coul   =     14714.9248 E_long   =    -19511.7266 Press    =       155.0357 
-Volume   =     10724.6462 
-SHAKE stats (type/ave/delta) on step 153000
-  3 0.999992 4.939e-06
-  4 109.47 0.000387878
----------------- Step   153000 ----- CPU =    401.8966 (sec) ----------------
-TotEng   =     -3402.8989 KinEng   =       610.8191 Temp     =       281.4796 
-PotEng   =     -4013.7180 E_bond   =         0.8210 E_angle  =         1.4441 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       770.3074 
-E_coul   =     14722.6198 E_long   =    -19508.9103 Press    =        -3.2224 
-Volume   =     10830.7173 
-SHAKE stats (type/ave/delta) on step 154000
-  3 0.999928 8.20347e-06
-  4 109.47 0.000609906
----------------- Step   154000 ----- CPU =    404.8694 (sec) ----------------
-TotEng   =     -3364.7130 KinEng   =       671.9619 Temp     =       309.6556 
-PotEng   =     -4036.6749 E_bond   =         0.8721 E_angle  =         2.0194 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       764.8121 
-E_coul   =     14705.2239 E_long   =    -19509.6024 Press    =        96.8631 
-Volume   =     10970.0387 
-SHAKE stats (type/ave/delta) on step 155000
-  3 0.999962 5.74452e-06
-  4 109.47 0.000487316
----------------- Step   155000 ----- CPU =    407.6182 (sec) ----------------
-TotEng   =     -3366.7865 KinEng   =       671.6415 Temp     =       309.5080 
-PotEng   =     -4038.4280 E_bond   =         1.7761 E_angle  =         2.6470 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       778.7086 
-E_coul   =     14687.8550 E_long   =    -19509.4147 Press    =       160.2448 
-Volume   =     10874.9572 
-SHAKE stats (type/ave/delta) on step 156000
-  3 1.00001 3.91445e-06
-  4 109.47 0.00035021
----------------- Step   156000 ----- CPU =    410.3278 (sec) ----------------
-TotEng   =     -3324.1055 KinEng   =       685.1494 Temp     =       315.7327 
-PotEng   =     -4009.2549 E_bond   =         2.5452 E_angle  =         2.3440 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       775.1024 
-E_coul   =     14719.1329 E_long   =    -19508.3793 Press    =        54.6071 
-Volume   =     11085.1217 
-SHAKE stats (type/ave/delta) on step 157000
-  3 1.00002 8.10387e-06
-  4 109.47 0.00069357
----------------- Step   157000 ----- CPU =    413.0869 (sec) ----------------
-TotEng   =     -3386.7276 KinEng   =       619.7559 Temp     =       285.5979 
-PotEng   =     -4006.4834 E_bond   =         3.8232 E_angle  =         1.4773 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       787.2243 
-E_coul   =     14708.4088 E_long   =    -19507.4170 Press    =       693.7914 
-Volume   =     10808.0175 
-SHAKE stats (type/ave/delta) on step 158000
-  3 0.999945 4.77889e-06
-  4 109.47 0.000402245
----------------- Step   158000 ----- CPU =    415.8037 (sec) ----------------
-TotEng   =     -3386.5456 KinEng   =       635.4881 Temp     =       292.8476 
-PotEng   =     -4022.0336 E_bond   =         1.8105 E_angle  =         4.2727 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       748.0237 
-E_coul   =     14734.7767 E_long   =    -19510.9172 Press    =      -313.8610 
-Volume   =     10841.8205 
-SHAKE stats (type/ave/delta) on step 159000
-  3 0.999938 7.41314e-06
-  4 109.47 0.000713689
----------------- Step   159000 ----- CPU =    418.5807 (sec) ----------------
-TotEng   =     -3321.5083 KinEng   =       638.4248 Temp     =       294.2009 
-PotEng   =     -3959.9331 E_bond   =         1.5122 E_angle  =         3.0326 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       763.0212 
-E_coul   =     14778.8781 E_long   =    -19506.3772 Press    =       464.7350 
-Volume   =     10844.1096 
-SHAKE stats (type/ave/delta) on step 160000
-  3 1.00002 4.65761e-06
-  4 109.47 0.000442643
----------------- Step   160000 ----- CPU =    421.3532 (sec) ----------------
-TotEng   =     -3343.0480 KinEng   =       650.1817 Temp     =       299.6188 
-PotEng   =     -3993.2298 E_bond   =         2.0245 E_angle  =         2.7912 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       768.0528 
-E_coul   =     14741.1147 E_long   =    -19507.2130 Press    =       116.1192 
-Volume   =     10908.0543 
-SHAKE stats (type/ave/delta) on step 161000
-  3 0.999949 3.65329e-06
-  4 109.47 0.000367867
----------------- Step   161000 ----- CPU =    424.1211 (sec) ----------------
-TotEng   =     -3332.3700 KinEng   =       660.9032 Temp     =       304.5595 
-PotEng   =     -3993.2732 E_bond   =         0.9861 E_angle  =         2.4905 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       723.3871 
-E_coul   =     14786.2541 E_long   =    -19506.3909 Press    =       -46.1557 
-Volume   =     10736.9915 
-SHAKE stats (type/ave/delta) on step 162000
-  3 0.99999 6.59499e-06
-  4 109.47 0.000451343
----------------- Step   162000 ----- CPU =    426.9157 (sec) ----------------
-TotEng   =     -3424.8504 KinEng   =       637.1386 Temp     =       293.6082 
-PotEng   =     -4061.9889 E_bond   =         0.2769 E_angle  =         2.1036 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       780.0783 
-E_coul   =     14663.1398 E_long   =    -19507.5875 Press    =       228.2986 
-Volume   =     10681.7100 
-SHAKE stats (type/ave/delta) on step 163000
-  3 1.00003 4.16514e-06
-  4 109.47 0.000446696
----------------- Step   163000 ----- CPU =    429.7231 (sec) ----------------
-TotEng   =     -3318.1329 KinEng   =       686.7186 Temp     =       316.4559 
-PotEng   =     -4004.8515 E_bond   =         1.1094 E_angle  =         2.2153 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       785.9519 
-E_coul   =     14712.7468 E_long   =    -19506.8750 Press    =       342.5020 
-Volume   =     11008.2834 
-SHAKE stats (type/ave/delta) on step 164000
-  3 0.99998 6.82477e-06
-  4 109.47 0.000593233
----------------- Step   164000 ----- CPU =    432.6436 (sec) ----------------
-TotEng   =     -3331.1609 KinEng   =       664.6115 Temp     =       306.2684 
-PotEng   =     -3995.7724 E_bond   =         0.6499 E_angle  =         1.7268 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       715.9599 
-E_coul   =     14795.9292 E_long   =    -19510.0382 Press    =      -593.7650 
-Volume   =     11021.3632 
-SHAKE stats (type/ave/delta) on step 165000
-  3 1.00005 6.08684e-06
-  4 109.47 0.000488658
----------------- Step   165000 ----- CPU =    435.4895 (sec) ----------------
-TotEng   =     -3292.3147 KinEng   =       676.7737 Temp     =       311.8730 
-PotEng   =     -3969.0883 E_bond   =         0.8806 E_angle  =         1.5997 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       736.2072 
-E_coul   =     14801.3229 E_long   =    -19509.0987 Press    =      -246.6705 
-Volume   =     10892.3019 
-SHAKE stats (type/ave/delta) on step 166000
-  3 1.00013 1.42393e-05
-  4 109.47 0.00173478
----------------- Step   166000 ----- CPU =    438.0853 (sec) ----------------
-TotEng   =     -3369.0596 KinEng   =       629.1847 Temp     =       289.9429 
-PotEng   =     -3998.2443 E_bond   =         1.2756 E_angle  =         2.2643 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       769.2253 
-E_coul   =     14739.8110 E_long   =    -19510.8205 Press    =       544.1686 
-Volume   =     10746.0963 
-SHAKE stats (type/ave/delta) on step 167000
-  3 0.999945 3.75475e-06
-  4 109.47 0.000395926
----------------- Step   167000 ----- CPU =    440.7225 (sec) ----------------
-TotEng   =     -3364.5324 KinEng   =       658.6418 Temp     =       303.5174 
-PotEng   =     -4023.1742 E_bond   =         1.0024 E_angle  =         2.2276 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       739.1796 
-E_coul   =     14744.0255 E_long   =    -19509.6092 Press    =      -422.2427 
-Volume   =     10815.1516 
-SHAKE stats (type/ave/delta) on step 168000
-  3 0.999981 1.28421e-05
-  4 109.47 0.000977429
----------------- Step   168000 ----- CPU =    443.3754 (sec) ----------------
-TotEng   =     -3341.9158 KinEng   =       665.4477 Temp     =       306.6537 
-PotEng   =     -4007.3635 E_bond   =         0.6613 E_angle  =         1.3623 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       795.2888 
-E_coul   =     14706.4426 E_long   =    -19511.1183 Press    =      1069.4389 
-Volume   =     10801.2090 
-SHAKE stats (type/ave/delta) on step 169000
-  3 0.999966 4.50696e-06
-  4 109.47 0.000373035
----------------- Step   169000 ----- CPU =    446.0105 (sec) ----------------
-TotEng   =     -3310.7735 KinEng   =       647.5893 Temp     =       298.4241 
-PotEng   =     -3958.3628 E_bond   =         0.8727 E_angle  =         1.5022 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       693.5139 
-E_coul   =     14853.0002 E_long   =    -19507.2516 Press    =      -647.5280 
-Volume   =     10832.3504 
-SHAKE stats (type/ave/delta) on step 170000
-  3 1.00004 5.20452e-06
-  4 109.47 0.00041458
----------------- Step   170000 ----- CPU =    448.6655 (sec) ----------------
-TotEng   =     -3348.6487 KinEng   =       676.4616 Temp     =       311.7292 
-PotEng   =     -4025.1103 E_bond   =         0.9771 E_angle  =         2.7679 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       756.7510 
-E_coul   =     14721.1316 E_long   =    -19506.7379 Press    =       146.8001 
-Volume   =     10715.0430 
-SHAKE stats (type/ave/delta) on step 171000
-  3 0.999839 5.37716e-06
-  4 109.47 0.000478421
----------------- Step   171000 ----- CPU =    451.3530 (sec) ----------------
-TotEng   =     -3440.8126 KinEng   =       649.5915 Temp     =       299.3468 
-PotEng   =     -4090.4041 E_bond   =         1.0930 E_angle  =         0.9397 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       794.6972 
-E_coul   =     14622.1763 E_long   =    -19509.3103 Press    =       468.3559 
-Volume   =     10661.8366 
-SHAKE stats (type/ave/delta) on step 172000
-  3 1.00009 3.74683e-06
-  4 109.47 0.00038413
----------------- Step   172000 ----- CPU =    454.0701 (sec) ----------------
-TotEng   =     -3409.8247 KinEng   =       631.6809 Temp     =       291.0932 
-PotEng   =     -4041.5056 E_bond   =         1.2314 E_angle  =         2.1463 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       780.4703 
-E_coul   =     14684.3111 E_long   =    -19509.6646 Press    =       329.4311 
-Volume   =     10710.3179 
-SHAKE stats (type/ave/delta) on step 173000
-  3 1.00009 1.24929e-05
-  4 109.47 0.000913852
----------------- Step   173000 ----- CPU =    456.7256 (sec) ----------------
-TotEng   =     -3400.2083 KinEng   =       629.9895 Temp     =       290.3138 
-PotEng   =     -4030.1978 E_bond   =         0.5467 E_angle  =         1.9306 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       715.3463 
-E_coul   =     14759.8248 E_long   =    -19507.8462 Press    =     -1158.4434 
-Volume   =     11023.3551 
-SHAKE stats (type/ave/delta) on step 174000
-  3 1.00001 8.71695e-06
-  4 109.47 0.000748383
----------------- Step   174000 ----- CPU =    459.3457 (sec) ----------------
-TotEng   =     -3338.9842 KinEng   =       610.9947 Temp     =       281.5605 
-PotEng   =     -3949.9789 E_bond   =         0.4511 E_angle  =         2.8014 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       736.3472 
-E_coul   =     14818.4803 E_long   =    -19508.0588 Press    =      -161.3716 
-Volume   =     11148.4757 
-SHAKE stats (type/ave/delta) on step 175000
-  3 1.00002 5.20327e-06
-  4 109.47 0.000440837
----------------- Step   175000 ----- CPU =    462.0287 (sec) ----------------
-TotEng   =     -3400.3782 KinEng   =       648.8807 Temp     =       299.0193 
-PotEng   =     -4049.2589 E_bond   =         0.7469 E_angle  =         0.6930 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       764.1233 
-E_coul   =     14692.5517 E_long   =    -19507.3737 Press    =      -491.1776 
-Volume   =     11075.3294 
-SHAKE stats (type/ave/delta) on step 176000
-  3 0.999921 9.36038e-06
-  4 109.47 0.000705559
----------------- Step   176000 ----- CPU =    464.8377 (sec) ----------------
-TotEng   =     -3298.9515 KinEng   =       675.9468 Temp     =       311.4920 
-PotEng   =     -3974.8984 E_bond   =         0.7002 E_angle  =         0.9025 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       748.8468 
-E_coul   =     14784.0776 E_long   =    -19509.4255 Press    =       739.6516 
-Volume   =     10657.2800 
-SHAKE stats (type/ave/delta) on step 177000
-  3 0.999972 5.90378e-06
-  4 109.47 0.000540973
----------------- Step   177000 ----- CPU =    467.4658 (sec) ----------------
-TotEng   =     -3392.5622 KinEng   =       667.3626 Temp     =       307.5361 
-PotEng   =     -4059.9248 E_bond   =         1.1059 E_angle  =         1.3323 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       804.6626 
-E_coul   =     14642.5433 E_long   =    -19509.5688 Press    =       782.1770 
-Volume   =     10869.4776 
-SHAKE stats (type/ave/delta) on step 178000
-  3 0.99991 5.38918e-06
-  4 109.47 0.00039391
----------------- Step   178000 ----- CPU =    470.1001 (sec) ----------------
-TotEng   =     -3358.8211 KinEng   =       645.5416 Temp     =       297.4806 
-PotEng   =     -4004.3628 E_bond   =         0.6007 E_angle  =         1.7192 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       725.5018 
-E_coul   =     14775.1493 E_long   =    -19507.3338 Press    =      -616.9288 
-Volume   =     10910.2381 
-SHAKE stats (type/ave/delta) on step 179000
-  3 0.999874 4.06495e-06
-  4 109.47 0.000361761
----------------- Step   179000 ----- CPU =    472.8268 (sec) ----------------
-TotEng   =     -3363.6597 KinEng   =       624.7177 Temp     =       287.8844 
-PotEng   =     -3988.3774 E_bond   =         0.9292 E_angle  =         1.2969 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       774.9878 
-E_coul   =     14739.6175 E_long   =    -19505.2088 Press    =       416.6856 
-Volume   =     10878.1553 
-SHAKE stats (type/ave/delta) on step 180000
-  3 1.00004 6.03063e-06
-  4 109.47 0.00045173
----------------- Step   180000 ----- CPU =    475.5060 (sec) ----------------
-TotEng   =     -3335.2248 KinEng   =       691.9497 Temp     =       318.8665 
-PotEng   =     -4027.1745 E_bond   =         1.8404 E_angle  =         1.9871 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       755.3340 
-E_coul   =     14722.3800 E_long   =    -19508.7161 Press    =        -4.4549 
-Volume   =     10768.9407 
-SHAKE stats (type/ave/delta) on step 181000
-  3 1.00021 1.22199e-05
-  4 109.47 0.00085779
----------------- Step   181000 ----- CPU =    478.2000 (sec) ----------------
-TotEng   =     -3362.3319 KinEng   =       619.6948 Temp     =       285.5697 
-PotEng   =     -3982.0267 E_bond   =         2.1391 E_angle  =         0.7962 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       717.9821 
-E_coul   =     14807.9616 E_long   =    -19510.9057 Press    =      -755.1184 
-Volume   =     11019.8137 
-SHAKE stats (type/ave/delta) on step 182000
-  3 0.999926 5.82693e-06
-  4 109.47 0.000451109
----------------- Step   182000 ----- CPU =    480.8661 (sec) ----------------
-TotEng   =     -3290.3650 KinEng   =       683.1065 Temp     =       314.7913 
-PotEng   =     -3973.4716 E_bond   =         2.0364 E_angle  =         1.2324 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       752.8427 
-E_coul   =     14781.2540 E_long   =    -19510.8371 Press    =       429.2874 
-Volume   =     10739.8949 
-SHAKE stats (type/ave/delta) on step 183000
-  3 1 8.29891e-06
-  4 109.47 0.000931824
----------------- Step   183000 ----- CPU =    483.4101 (sec) ----------------
-TotEng   =     -3438.0992 KinEng   =       642.9729 Temp     =       296.2968 
-PotEng   =     -4081.0721 E_bond   =         0.6641 E_angle  =         2.1587 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       758.0335 
-E_coul   =     14668.4843 E_long   =    -19510.4126 Press    =      -184.9629 
-Volume   =     10818.2794 
-SHAKE stats (type/ave/delta) on step 184000
-  3 0.999928 6.70843e-06
-  4 109.47 0.000596968
----------------- Step   184000 ----- CPU =    486.0172 (sec) ----------------
-TotEng   =     -3413.8622 KinEng   =       614.4898 Temp     =       283.1711 
-PotEng   =     -4028.3519 E_bond   =         2.3186 E_angle  =         1.4739 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       729.2919 
-E_coul   =     14746.9023 E_long   =    -19508.3387 Press    =      -971.4764 
-Volume   =     10920.9727 
-SHAKE stats (type/ave/delta) on step 185000
-  3 1.00003 7.2774e-06
-  4 109.47 0.000517962
----------------- Step   185000 ----- CPU =    488.5839 (sec) ----------------
-TotEng   =     -3345.5321 KinEng   =       657.7622 Temp     =       303.1120 
-PotEng   =     -4003.2943 E_bond   =         1.1402 E_angle  =         1.6430 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       735.7369 
-E_coul   =     14765.8692 E_long   =    -19507.6835 Press    =      -711.2716 
-Volume   =     11038.1646 
-SHAKE stats (type/ave/delta) on step 186000
-  3 0.999848 6.33181e-06
-  4 109.47 0.000561665
----------------- Step   186000 ----- CPU =    491.1338 (sec) ----------------
-TotEng   =     -3392.4148 KinEng   =       646.4621 Temp     =       297.9047 
-PotEng   =     -4038.8769 E_bond   =         0.4043 E_angle  =         1.5008 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       825.9422 
-E_coul   =     14640.0415 E_long   =    -19506.7657 Press    =       865.7082 
-Volume   =     10973.0525 
-SHAKE stats (type/ave/delta) on step 187000
-  3 0.999959 3.46207e-06
-  4 109.47 0.000348925
----------------- Step   187000 ----- CPU =    493.7823 (sec) ----------------
-TotEng   =     -3340.6414 KinEng   =       647.9572 Temp     =       298.5937 
-PotEng   =     -3988.5986 E_bond   =         1.2486 E_angle  =         2.1673 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       759.5225 
-E_coul   =     14754.1752 E_long   =    -19505.7123 Press    =       170.0146 
-Volume   =     10830.5178 
-SHAKE stats (type/ave/delta) on step 188000
-  3 1.00005 1.55713e-05
-  4 109.47 0.00178177
----------------- Step   188000 ----- CPU =    496.3953 (sec) ----------------
-TotEng   =     -3376.5867 KinEng   =       700.4615 Temp     =       322.7889 
-PotEng   =     -4077.0481 E_bond   =         2.0582 E_angle  =         2.1575 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       774.5410 
-E_coul   =     14650.1342 E_long   =    -19505.9391 Press    =       274.4821 
-Volume   =     10786.7765 
-SHAKE stats (type/ave/delta) on step 189000
-  3 1.00005 1.07572e-05
-  4 109.47 0.000810528
----------------- Step   189000 ----- CPU =    498.9640 (sec) ----------------
-TotEng   =     -3369.1642 KinEng   =       654.3495 Temp     =       301.5394 
-PotEng   =     -4023.5137 E_bond   =         1.7493 E_angle  =         1.1643 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       729.4559 
-E_coul   =     14750.4292 E_long   =    -19506.3125 Press    =      -586.2230 
-Volume   =     10827.8202 
-SHAKE stats (type/ave/delta) on step 190000
-  3 0.999925 7.32306e-06
-  4 109.47 0.000547553
----------------- Step   190000 ----- CPU =    501.5501 (sec) ----------------
-TotEng   =     -3374.9966 KinEng   =       636.4747 Temp     =       293.3023 
-PotEng   =     -4011.4713 E_bond   =         1.4385 E_angle  =         2.3286 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       736.6223 
-E_coul   =     14758.8646 E_long   =    -19510.7254 Press    =       159.2704 
-Volume   =     10681.7652 
-SHAKE stats (type/ave/delta) on step 191000
-  3 0.999898 5.86724e-06
-  4 109.47 0.000626958
----------------- Step   191000 ----- CPU =    504.2115 (sec) ----------------
-TotEng   =     -3364.0440 KinEng   =       653.3804 Temp     =       301.0928 
-PotEng   =     -4017.4244 E_bond   =         3.5722 E_angle  =         2.4766 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       774.8093 
-E_coul   =     14712.9645 E_long   =    -19511.2470 Press    =       253.6160 
-Volume   =     10815.0328 
-SHAKE stats (type/ave/delta) on step 192000
-  3 0.999993 3.42865e-06
-  4 109.47 0.000367685
----------------- Step   192000 ----- CPU =    506.8209 (sec) ----------------
-TotEng   =     -3384.0516 KinEng   =       638.2864 Temp     =       294.1372 
-PotEng   =     -4022.3380 E_bond   =         1.9124 E_angle  =         2.5996 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       779.7065 
-E_coul   =     14702.6865 E_long   =    -19509.2430 Press    =       561.7041 
-Volume   =     10652.8432 
-SHAKE stats (type/ave/delta) on step 193000
-  3 0.999982 7.77414e-06
-  4 109.47 0.000669034
----------------- Step   193000 ----- CPU =    509.4243 (sec) ----------------
-TotEng   =     -3405.7931 KinEng   =       656.1605 Temp     =       302.3740 
-PotEng   =     -4061.9536 E_bond   =         0.9632 E_angle  =         1.1713 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       790.5386 
-E_coul   =     14654.5825 E_long   =    -19509.2091 Press    =       766.1399 
-Volume   =     10747.7104 
-SHAKE stats (type/ave/delta) on step 194000
-  3 1.00009 4.56086e-06
-  4 109.47 0.000463047
----------------- Step   194000 ----- CPU =    511.9510 (sec) ----------------
-TotEng   =     -3420.6158 KinEng   =       650.0466 Temp     =       299.5565 
-PotEng   =     -4070.6624 E_bond   =         3.3414 E_angle  =         1.9627 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       761.3515 
-E_coul   =     14669.8368 E_long   =    -19507.1548 Press    =      -441.5087 
-Volume   =     10847.1439 
-SHAKE stats (type/ave/delta) on step 195000
-  3 0.999964 1.37712e-05
-  4 109.47 0.00139411
----------------- Step   195000 ----- CPU =    514.5306 (sec) ----------------
-TotEng   =     -3398.4201 KinEng   =       661.1649 Temp     =       304.6801 
-PotEng   =     -4059.5851 E_bond   =         2.2332 E_angle  =         2.7889 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       746.3396 
-E_coul   =     14697.7623 E_long   =    -19508.7091 Press    =      -724.4315 
-Volume   =     10831.7724 
-SHAKE stats (type/ave/delta) on step 196000
-  3 0.999964 5.27517e-06
-  4 109.47 0.000542581
----------------- Step   196000 ----- CPU =    517.1203 (sec) ----------------
-TotEng   =     -3379.2237 KinEng   =       677.5810 Temp     =       312.2450 
-PotEng   =     -4056.8047 E_bond   =         1.9071 E_angle  =         3.2050 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       766.7788 
-E_coul   =     14680.4932 E_long   =    -19509.1888 Press    =       -37.3362 
-Volume   =     10738.8142 
-SHAKE stats (type/ave/delta) on step 197000
-  3 0.99999 6.11966e-06
-  4 109.47 0.000791904
----------------- Step   197000 ----- CPU =    519.7208 (sec) ----------------
-TotEng   =     -3436.2442 KinEng   =       614.7555 Temp     =       283.2936 
-PotEng   =     -4050.9997 E_bond   =         3.3750 E_angle  =         5.8315 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       772.3511 
-E_coul   =     14677.1045 E_long   =    -19509.6617 Press    =       -51.3922 
-Volume   =     10716.8906 
-SHAKE stats (type/ave/delta) on step 198000
-  3 1.00006 6.82392e-06
-  4 109.47 0.000546134
----------------- Step   198000 ----- CPU =    522.2978 (sec) ----------------
-TotEng   =     -3348.3751 KinEng   =       648.6963 Temp     =       298.9343 
-PotEng   =     -3997.0714 E_bond   =         1.5250 E_angle  =         3.7736 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       768.3082 
-E_coul   =     14736.2077 E_long   =    -19506.8860 Press    =       224.4597 
-Volume   =     10786.0725 
-SHAKE stats (type/ave/delta) on step 199000
-  3 1.00007 1.02984e-05
-  4 109.47 0.000665951
----------------- Step   199000 ----- CPU =    525.1690 (sec) ----------------
-TotEng   =     -3319.0515 KinEng   =       688.3577 Temp     =       317.2112 
-PotEng   =     -4007.4093 E_bond   =         2.0272 E_angle  =         3.6202 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       792.0924 
-E_coul   =     14702.2142 E_long   =    -19507.3632 Press    =       939.2263 
-Volume   =     10772.3606 
-SHAKE stats (type/ave/delta) on step 200000
-  3 0.999986 4.40427e-06
-  4 109.47 0.000364196
----------------- Step   200000 ----- CPU =    527.8297 (sec) ----------------
-TotEng   =     -3383.0875 KinEng   =       646.3243 Temp     =       297.8412 
-PotEng   =     -4029.4119 E_bond   =         1.1406 E_angle  =         4.4128 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       794.1584 
-E_coul   =     14677.7412 E_long   =    -19506.8648 Press    =       502.3111 
-Volume   =     10776.5426 
-SHAKE stats (type/ave/delta) on step 201000
-  3 0.99992 4.81683e-06
-  4 109.47 0.000371553
----------------- Step   201000 ----- CPU =    530.5184 (sec) ----------------
-TotEng   =     -3319.0117 KinEng   =       641.2332 Temp     =       295.4951 
-PotEng   =     -3960.2449 E_bond   =         1.1549 E_angle  =         2.5698 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       776.7270 
-E_coul   =     14766.4370 E_long   =    -19507.1336 Press    =       953.3395 
-Volume   =     10896.0869 
-SHAKE stats (type/ave/delta) on step 202000
-  3 1.00002 6.75244e-06
-  4 109.47 0.000865068
----------------- Step   202000 ----- CPU =    533.1788 (sec) ----------------
-TotEng   =     -3341.7297 KinEng   =       634.7061 Temp     =       292.4873 
-PotEng   =     -3976.4358 E_bond   =         1.8241 E_angle  =         5.1158 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       749.4437 
-E_coul   =     14775.6550 E_long   =    -19508.4744 Press    =      -603.0720 
-Volume   =     11181.1253 
-SHAKE stats (type/ave/delta) on step 203000
-  3 0.999954 3.75585e-06
-  4 109.47 0.000406823
----------------- Step   203000 ----- CPU =    535.8564 (sec) ----------------
-TotEng   =     -3346.6710 KinEng   =       652.8633 Temp     =       300.8546 
-PotEng   =     -3999.5343 E_bond   =         2.8793 E_angle  =         2.1042 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       777.0370 
-E_coul   =     14728.1832 E_long   =    -19509.7380 Press    =       -47.7097 
-Volume   =     11087.7833 
-SHAKE stats (type/ave/delta) on step 204000
-  3 0.999943 1.42858e-05
-  4 109.47 0.000971971
----------------- Step   204000 ----- CPU =    538.6333 (sec) ----------------
-TotEng   =     -3322.3866 KinEng   =       658.4559 Temp     =       303.4317 
-PotEng   =     -3980.8425 E_bond   =         2.0385 E_angle  =         1.8845 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       794.0760 
-E_coul   =     14730.4115 E_long   =    -19509.2530 Press    =       912.3980 
-Volume   =     11048.5636 
-SHAKE stats (type/ave/delta) on step 205000
-  3 1.00015 3.5057e-06
-  4 109.47 0.000423507
----------------- Step   205000 ----- CPU =    541.3643 (sec) ----------------
-TotEng   =     -3387.9200 KinEng   =       655.4886 Temp     =       302.0644 
-PotEng   =     -4043.4086 E_bond   =         3.3066 E_angle  =         2.6246 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       745.0794 
-E_coul   =     14713.7488 E_long   =    -19508.1681 Press    =      -851.3530 
-Volume   =     10905.5000 
-SHAKE stats (type/ave/delta) on step 206000
-  3 1.00009 4.04109e-06
-  4 109.47 0.000402729
----------------- Step   206000 ----- CPU =    544.0527 (sec) ----------------
-TotEng   =     -3326.4953 KinEng   =       667.9071 Temp     =       307.7871 
-PotEng   =     -3994.4024 E_bond   =         1.8604 E_angle  =         4.6294 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       836.4515 
-E_coul   =     14671.0253 E_long   =    -19508.3689 Press    =      1758.3615 
-Volume   =     10883.9281 
-SHAKE stats (type/ave/delta) on step 207000
-  3 0.999914 6.15603e-06
-  4 109.47 0.000505961
----------------- Step   207000 ----- CPU =    546.7481 (sec) ----------------
-TotEng   =     -3334.8531 KinEng   =       687.9783 Temp     =       317.0364 
-PotEng   =     -4022.8314 E_bond   =         1.6823 E_angle  =         4.0321 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       777.0130 
-E_coul   =     14701.4931 E_long   =    -19507.0519 Press    =       -56.2350 
-Volume   =     11001.6840 
-SHAKE stats (type/ave/delta) on step 208000
-  3 0.999942 3.90153e-06
-  4 109.47 0.000490554
----------------- Step   208000 ----- CPU =    549.4823 (sec) ----------------
-TotEng   =     -3377.9025 KinEng   =       660.6660 Temp     =       304.4502 
-PotEng   =     -4038.5685 E_bond   =         1.3923 E_angle  =         2.7664 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       758.1297 
-E_coul   =     14709.0489 E_long   =    -19509.9058 Press    =        86.7454 
-Volume   =     10748.1308 
-SHAKE stats (type/ave/delta) on step 209000
-  3 0.999978 5.37748e-06
-  4 109.47 0.000430822
----------------- Step   209000 ----- CPU =    552.1664 (sec) ----------------
-TotEng   =     -3320.4807 KinEng   =       656.6103 Temp     =       302.5813 
-PotEng   =     -3977.0911 E_bond   =         1.8441 E_angle  =         3.0193 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       780.2353 
-E_coul   =     14746.5713 E_long   =    -19508.7610 Press    =       627.6050 
-Volume   =     11020.6841 
-SHAKE stats (type/ave/delta) on step 210000
-  3 1.00001 6.79306e-06
-  4 109.47 0.000522623
----------------- Step   210000 ----- CPU =    554.8642 (sec) ----------------
-TotEng   =     -3327.8274 KinEng   =       652.1216 Temp     =       300.5128 
-PotEng   =     -3979.9490 E_bond   =         4.5376 E_angle  =         1.0236 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       714.7365 
-E_coul   =     14808.6774 E_long   =    -19508.9242 Press    =      -980.6087 
-Volume   =     11118.7216 
-SHAKE stats (type/ave/delta) on step 211000
-  3 1.00004 5.20822e-06
-  4 109.47 0.000519716
----------------- Step   211000 ----- CPU =    557.5464 (sec) ----------------
-TotEng   =     -3409.2489 KinEng   =       626.7759 Temp     =       288.8329 
-PotEng   =     -4036.0248 E_bond   =         1.4701 E_angle  =         3.2636 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       820.5844 
-E_coul   =     14647.5299 E_long   =    -19508.8728 Press    =       903.2383 
-Volume   =     11004.5485 
-SHAKE stats (type/ave/delta) on step 212000
-  3 1.00006 4.77993e-06
-  4 109.47 0.00037646
----------------- Step   212000 ----- CPU =    560.3918 (sec) ----------------
-TotEng   =     -3325.2856 KinEng   =       652.1206 Temp     =       300.5123 
-PotEng   =     -3977.4062 E_bond   =         2.4412 E_angle  =         4.1166 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       800.8922 
-E_coul   =     14720.2235 E_long   =    -19505.0797 Press    =       657.1715 
-Volume   =     11100.7781 
-SHAKE stats (type/ave/delta) on step 213000
-  3 0.999964 8.37987e-06
-  4 109.47 0.000785429
----------------- Step   213000 ----- CPU =    563.1438 (sec) ----------------
-TotEng   =     -3323.6716 KinEng   =       623.5233 Temp     =       287.3340 
-PotEng   =     -3947.1949 E_bond   =         3.2636 E_angle  =         3.3117 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       759.9937 
-E_coul   =     14794.3235 E_long   =    -19508.0874 Press    =       -40.0655 
-Volume   =     11222.2520 
-SHAKE stats (type/ave/delta) on step 214000
-  3 0.999951 4.85198e-06
-  4 109.47 0.000525392
----------------- Step   214000 ----- CPU =    565.8011 (sec) ----------------
-TotEng   =     -3319.6843 KinEng   =       663.5601 Temp     =       305.7839 
-PotEng   =     -3983.2445 E_bond   =         1.8048 E_angle  =         2.2334 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       772.6531 
-E_coul   =     14748.1119 E_long   =    -19508.0476 Press    =       559.7996 
-Volume   =     10748.1013 
-SHAKE stats (type/ave/delta) on step 215000
-  3 1.00001 4.52311e-06
-  4 109.47 0.000389212
----------------- Step   215000 ----- CPU =    568.4566 (sec) ----------------
-TotEng   =     -3366.0693 KinEng   =       633.0664 Temp     =       291.7317 
-PotEng   =     -3999.1356 E_bond   =         3.0745 E_angle  =         2.1538 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       768.5659 
-E_coul   =     14733.0275 E_long   =    -19505.9573 Press    =       505.7491 
-Volume   =     10795.6235 
-SHAKE stats (type/ave/delta) on step 216000
-  3 0.999984 1.26713e-05
-  4 109.47 0.000920726
----------------- Step   216000 ----- CPU =    571.1503 (sec) ----------------
-TotEng   =     -3318.3357 KinEng   =       651.9806 Temp     =       300.4478 
-PotEng   =     -3970.3163 E_bond   =         1.6267 E_angle  =         2.8077 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       750.6293 
-E_coul   =     14781.2674 E_long   =    -19506.6473 Press    =      -281.7819 
-Volume   =     11050.8771 
-SHAKE stats (type/ave/delta) on step 217000
-  3 1.00002 6.46973e-06
-  4 109.47 0.00048963
----------------- Step   217000 ----- CPU =    573.8623 (sec) ----------------
-TotEng   =     -3361.2138 KinEng   =       693.3979 Temp     =       319.5338 
-PotEng   =     -4054.6117 E_bond   =         3.5806 E_angle  =         1.7960 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       759.2296 
-E_coul   =     14688.7228 E_long   =    -19507.9407 Press    =      -471.1680 
-Volume   =     10865.0845 
-SHAKE stats (type/ave/delta) on step 218000
-  3 0.999996 5.35235e-06
-  4 109.47 0.000407379
----------------- Step   218000 ----- CPU =    576.5799 (sec) ----------------
-TotEng   =     -3410.8852 KinEng   =       660.4560 Temp     =       304.3535 
-PotEng   =     -4071.3413 E_bond   =         3.8919 E_angle  =         2.2623 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       746.0488 
-E_coul   =     14684.7679 E_long   =    -19508.3122 Press    =       -36.7260 
-Volume   =     10708.1709 
-SHAKE stats (type/ave/delta) on step 219000
-  3 1.00002 1.01815e-05
-  4 109.47 0.000822874
----------------- Step   219000 ----- CPU =    579.3129 (sec) ----------------
-TotEng   =     -3354.9526 KinEng   =       652.2168 Temp     =       300.5566 
-PotEng   =     -4007.1695 E_bond   =         4.8867 E_angle  =         2.6540 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       752.1528 
-E_coul   =     14742.3089 E_long   =    -19509.1718 Press    =        27.1808 
-Volume   =     10744.6392 
-SHAKE stats (type/ave/delta) on step 220000
-  3 1.00007 3.8938e-06
-  4 109.47 0.000423479
----------------- Step   220000 ----- CPU =    582.0167 (sec) ----------------
-TotEng   =     -3362.6232 KinEng   =       671.9223 Temp     =       309.6374 
-PotEng   =     -4034.5455 E_bond   =         2.1515 E_angle  =         1.2500 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       714.3541 
-E_coul   =     14754.2318 E_long   =    -19506.5329 Press    =     -1020.2637 
-Volume   =     10829.9816 
-SHAKE stats (type/ave/delta) on step 221000
-  3 0.999943 4.12599e-06
-  4 109.47 0.000404087
----------------- Step   221000 ----- CPU =    584.7528 (sec) ----------------
-TotEng   =     -3308.1113 KinEng   =       650.9335 Temp     =       299.9652 
-PotEng   =     -3959.0447 E_bond   =         6.2382 E_angle  =         2.0974 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       790.7821 
-E_coul   =     14749.2459 E_long   =    -19507.4083 Press    =      1277.7695 
-Volume   =     10592.0758 
-SHAKE stats (type/ave/delta) on step 222000
-  3 1.00002 4.9001e-06
-  4 109.47 0.000406586
----------------- Step   222000 ----- CPU =    587.4384 (sec) ----------------
-TotEng   =     -3344.7455 KinEng   =       660.4756 Temp     =       304.3625 
-PotEng   =     -4005.2211 E_bond   =         2.0290 E_angle  =         2.1617 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       776.1330 
-E_coul   =     14723.4485 E_long   =    -19508.9933 Press    =       407.4687 
-Volume   =     10900.4919 
-SHAKE stats (type/ave/delta) on step 223000
-  3 1.00008 4.15846e-06
-  4 109.47 0.000366582
----------------- Step   223000 ----- CPU =    590.1754 (sec) ----------------
-TotEng   =     -3416.1228 KinEng   =       626.4408 Temp     =       288.6784 
-PotEng   =     -4042.5636 E_bond   =         1.1354 E_angle  =         1.1935 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       725.7399 
-E_coul   =     14738.8987 E_long   =    -19509.5313 Press    =      -650.9195 
-Volume   =     10718.9767 
-SHAKE stats (type/ave/delta) on step 224000
-  3 0.999939 7.1757e-06
-  4 109.47 0.00071871
----------------- Step   224000 ----- CPU =    592.8964 (sec) ----------------
-TotEng   =     -3341.7772 KinEng   =       633.9274 Temp     =       292.1285 
-PotEng   =     -3975.7046 E_bond   =         4.7728 E_angle  =         3.5687 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       787.8833 
-E_coul   =     14738.1993 E_long   =    -19510.1287 Press    =      1097.1502 
-Volume   =     10590.9160 
-SHAKE stats (type/ave/delta) on step 225000
-  3 1 4.00347e-06
-  4 109.47 0.000385026
----------------- Step   225000 ----- CPU =    595.7578 (sec) ----------------
-TotEng   =     -3307.8517 KinEng   =       655.8700 Temp     =       302.2401 
-PotEng   =     -3963.7216 E_bond   =         3.0624 E_angle  =         2.0924 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       715.1298 
-E_coul   =     14819.9344 E_long   =    -19503.9406 Press    =      -957.1939 
-Volume   =     11208.5400 
-SHAKE stats (type/ave/delta) on step 226000
-  3 1.00003 8.30432e-06
-  4 109.47 0.000583728
----------------- Step   226000 ----- CPU =    598.5133 (sec) ----------------
-TotEng   =     -3352.6651 KinEng   =       633.0906 Temp     =       291.7428 
-PotEng   =     -3985.7557 E_bond   =         1.8664 E_angle  =         2.5822 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       793.0441 
-E_coul   =     14726.7877 E_long   =    -19510.0361 Press    =       678.2700 
-Volume   =     10804.4253 
-SHAKE stats (type/ave/delta) on step 227000
-  3 1.00004 3.77672e-06
-  4 109.47 0.000420891
----------------- Step   227000 ----- CPU =    601.2241 (sec) ----------------
-TotEng   =     -3366.9274 KinEng   =       649.0794 Temp     =       299.1108 
-PotEng   =     -4016.0067 E_bond   =         4.2614 E_angle  =         4.0502 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       757.9291 
-E_coul   =     14726.8062 E_long   =    -19509.0537 Press    =      -279.4750 
-Volume   =     10979.0795 
-SHAKE stats (type/ave/delta) on step 228000
-  3 0.999971 1.51922e-05
-  4 109.47 0.00117693
----------------- Step   228000 ----- CPU =    603.9193 (sec) ----------------
-TotEng   =     -3356.9212 KinEng   =       638.6971 Temp     =       294.3264 
-PotEng   =     -3995.6183 E_bond   =         2.6344 E_angle  =         3.6724 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       714.1280 
-E_coul   =     14793.5526 E_long   =    -19509.6056 Press    =      -680.4134 
-Volume   =     10761.0371 
-SHAKE stats (type/ave/delta) on step 229000
-  3 0.99995 4.1892e-06
-  4 109.47 0.000372367
----------------- Step   229000 ----- CPU =    606.6373 (sec) ----------------
-TotEng   =     -3411.8106 KinEng   =       617.2245 Temp     =       284.4314 
-PotEng   =     -4029.0351 E_bond   =         2.0825 E_angle  =         3.7513 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       764.7033 
-E_coul   =     14707.6127 E_long   =    -19507.1849 Press    =       261.7820 
-Volume   =     10823.2278 
-SHAKE stats (type/ave/delta) on step 230000
-  3 1.00002 4.40358e-06
-  4 109.47 0.000348972
----------------- Step   230000 ----- CPU =    609.3728 (sec) ----------------
-TotEng   =     -3338.1772 KinEng   =       641.9155 Temp     =       295.8095 
-PotEng   =     -3980.0927 E_bond   =         2.2198 E_angle  =         4.5734 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       749.1994 
-E_coul   =     14772.1995 E_long   =    -19508.2848 Press    =       180.5171 
-Volume   =     10877.3581 
-SHAKE stats (type/ave/delta) on step 231000
-  3 0.999983 6.40651e-06
-  4 109.47 0.000562988
----------------- Step   231000 ----- CPU =    612.1132 (sec) ----------------
-TotEng   =     -3390.2814 KinEng   =       638.1408 Temp     =       294.0701 
-PotEng   =     -4028.4221 E_bond   =         1.5652 E_angle  =         4.2189 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       773.2706 
-E_coul   =     14699.9813 E_long   =    -19507.4581 Press    =       273.5716 
-Volume   =     10872.7679 
-SHAKE stats (type/ave/delta) on step 232000
-  3 1.00006 5.98333e-06
-  4 109.47 0.000462242
----------------- Step   232000 ----- CPU =    614.8860 (sec) ----------------
-TotEng   =     -3391.0792 KinEng   =       611.1516 Temp     =       281.6328 
-PotEng   =     -4002.2308 E_bond   =         3.5972 E_angle  =         4.9885 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       761.6395 
-E_coul   =     14733.4975 E_long   =    -19505.9536 Press    =      -117.6841 
-Volume   =     10859.9685 
-SHAKE stats (type/ave/delta) on step 233000
-  3 0.999859 8.06506e-06
-  4 109.47 0.000755202
----------------- Step   233000 ----- CPU =    617.6386 (sec) ----------------
-TotEng   =     -3415.1432 KinEng   =       650.8023 Temp     =       299.9048 
-PotEng   =     -4065.9454 E_bond   =         4.2011 E_angle  =         4.2283 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       843.3670 
-E_coul   =     14588.4094 E_long   =    -19506.1512 Press    =      1107.3814 
-Volume   =     10801.9626 
-SHAKE stats (type/ave/delta) on step 234000
-  3 0.999991 4.97835e-06
-  4 109.47 0.000445088
----------------- Step   234000 ----- CPU =    620.4184 (sec) ----------------
-TotEng   =     -3458.7848 KinEng   =       634.7295 Temp     =       292.4981 
-PotEng   =     -4093.5143 E_bond   =         4.4797 E_angle  =         1.4285 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       782.1037 
-E_coul   =     14629.1593 E_long   =    -19510.6854 Press    =       420.8809 
-Volume   =     10516.3654 
-SHAKE stats (type/ave/delta) on step 235000
-  3 1.00002 4.67694e-06
-  4 109.47 0.000506355
----------------- Step   235000 ----- CPU =    623.1949 (sec) ----------------
-TotEng   =     -3337.5204 KinEng   =       661.9352 Temp     =       305.0351 
-PotEng   =     -3999.4556 E_bond   =         2.3384 E_angle  =         3.3209 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       834.9818 
-E_coul   =     14667.9893 E_long   =    -19508.0860 Press    =      1481.3860 
-Volume   =     10777.1452 
-SHAKE stats (type/ave/delta) on step 236000
-  3 1.00002 5.24899e-06
-  4 109.47 0.000555245
----------------- Step   236000 ----- CPU =    626.0309 (sec) ----------------
-TotEng   =     -3363.0231 KinEng   =       671.1470 Temp     =       309.2801 
-PotEng   =     -4034.1701 E_bond   =         1.7584 E_angle  =         4.8757 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       753.2315 
-E_coul   =     14714.6023 E_long   =    -19508.6381 Press    =      -104.4092 
-Volume   =     10908.6001 
-SHAKE stats (type/ave/delta) on step 237000
-  3 1.00002 5.20611e-06
-  4 109.47 0.000447554
----------------- Step   237000 ----- CPU =    628.9143 (sec) ----------------
-TotEng   =     -3298.0537 KinEng   =       674.5678 Temp     =       310.8565 
-PotEng   =     -3972.6215 E_bond   =         2.0490 E_angle  =         5.6347 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       742.7262 
-E_coul   =     14783.6233 E_long   =    -19506.6547 Press    =       291.2923 
-Volume   =     10774.7643 
-SHAKE stats (type/ave/delta) on step 238000
-  3 1.00001 6.33963e-06
-  4 109.47 0.000429427
----------------- Step   238000 ----- CPU =    631.7017 (sec) ----------------
-TotEng   =     -3357.0472 KinEng   =       676.9193 Temp     =       311.9401 
-PotEng   =     -4033.9664 E_bond   =         3.6082 E_angle  =         4.7982 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       795.5220 
-E_coul   =     14672.1402 E_long   =    -19510.0350 Press    =       391.5656 
-Volume   =     10957.0851 
-SHAKE stats (type/ave/delta) on step 239000
-  3 1 5.15338e-06
-  4 109.47 0.000479425
----------------- Step   239000 ----- CPU =    634.3933 (sec) ----------------
-TotEng   =     -3341.9412 KinEng   =       649.5445 Temp     =       299.3252 
-PotEng   =     -3991.4857 E_bond   =         0.5223 E_angle  =         2.7455 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       716.4906 
-E_coul   =     14796.0909 E_long   =    -19507.3350 Press    =      -981.9957 
-Volume   =     10930.5628 
-SHAKE stats (type/ave/delta) on step 240000
-  3 1.0001 9.79145e-06
-  4 109.47 0.00118386
----------------- Step   240000 ----- CPU =    637.1578 (sec) ----------------
-TotEng   =     -3316.1207 KinEng   =       674.0210 Temp     =       310.6045 
-PotEng   =     -3990.1417 E_bond   =         6.0574 E_angle  =         1.3153 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       699.7646 
-E_coul   =     14811.2043 E_long   =    -19508.4833 Press    =      -922.8788 
-Volume   =     10868.8056 
-SHAKE stats (type/ave/delta) on step 241000
-  3 0.999974 1.09644e-05
-  4 109.47 0.000936233
----------------- Step   241000 ----- CPU =    639.8760 (sec) ----------------
-TotEng   =     -3362.9009 KinEng   =       641.7732 Temp     =       295.7440 
-PotEng   =     -4004.6741 E_bond   =         1.0507 E_angle  =         3.7429 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       770.9434 
-E_coul   =     14725.6021 E_long   =    -19506.0132 Press    =        45.7426 
-Volume   =     10984.4518 
-SHAKE stats (type/ave/delta) on step 242000
-  3 0.999893 2.21755e-05
-  4 109.47 0.00263484
----------------- Step   242000 ----- CPU =    642.5430 (sec) ----------------
-TotEng   =     -3431.9407 KinEng   =       614.7173 Temp     =       283.2760 
-PotEng   =     -4046.6579 E_bond   =         2.6141 E_angle  =         5.2041 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       764.6921 
-E_coul   =     14686.5709 E_long   =    -19505.7391 Press    =       331.9565 
-Volume   =     10543.3696 
-SHAKE stats (type/ave/delta) on step 243000
-  3 0.999966 1.0637e-05
-  4 109.47 0.000700892
----------------- Step   243000 ----- CPU =    645.1825 (sec) ----------------
-TotEng   =     -3332.9011 KinEng   =       653.8690 Temp     =       301.3180 
-PotEng   =     -3986.7701 E_bond   =         3.6988 E_angle  =         3.4257 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       768.1261 
-E_coul   =     14745.6175 E_long   =    -19507.6382 Press    =       356.9191 
-Volume   =     10796.6803 
-SHAKE stats (type/ave/delta) on step 244000
-  3 0.999878 5.3791e-06
-  4 109.47 0.000578286
----------------- Step   244000 ----- CPU =    647.8597 (sec) ----------------
-TotEng   =     -3355.8165 KinEng   =       686.6134 Temp     =       316.4073 
-PotEng   =     -4042.4298 E_bond   =         1.3428 E_angle  =         3.7925 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       771.9877 
-E_coul   =     14688.9567 E_long   =    -19508.5095 Press    =       116.3965 
-Volume   =     10753.7835 
-SHAKE stats (type/ave/delta) on step 245000
-  3 0.999979 8.7168e-06
-  4 109.47 0.000565145
----------------- Step   245000 ----- CPU =    650.5272 (sec) ----------------
-TotEng   =     -3367.7659 KinEng   =       663.8942 Temp     =       305.9379 
-PotEng   =     -4031.6601 E_bond   =         3.5477 E_angle  =         5.2576 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       794.3915 
-E_coul   =     14671.1860 E_long   =    -19506.0429 Press    =       394.7382 
-Volume   =     11084.7267 
-SHAKE stats (type/ave/delta) on step 246000
-  3 0.999938 4.42912e-06
-  4 109.47 0.000464432
----------------- Step   246000 ----- CPU =    653.2700 (sec) ----------------
-TotEng   =     -3366.7280 KinEng   =       650.6557 Temp     =       299.8372 
-PotEng   =     -4017.3837 E_bond   =         2.3058 E_angle  =         2.9474 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       745.3263 
-E_coul   =     14740.4153 E_long   =    -19508.3785 Press    =       116.0609 
-Volume   =     10660.5821 
-SHAKE stats (type/ave/delta) on step 247000
-  3 1.00005 1.40308e-05
-  4 109.47 0.0011391
----------------- Step   247000 ----- CPU =    655.9222 (sec) ----------------
-TotEng   =     -3330.6381 KinEng   =       653.7750 Temp     =       301.2747 
-PotEng   =     -3984.4132 E_bond   =         4.9543 E_angle  =         1.7252 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       788.1960 
-E_coul   =     14729.3684 E_long   =    -19508.6571 Press    =      1559.9076 
-Volume   =     10485.6521 
-SHAKE stats (type/ave/delta) on step 248000
-  3 1.00006 1.33022e-05
-  4 109.47 0.00116575
----------------- Step   248000 ----- CPU =    658.5700 (sec) ----------------
-TotEng   =     -3412.1396 KinEng   =       632.7104 Temp     =       291.5676 
-PotEng   =     -4044.8500 E_bond   =         3.3681 E_angle  =         2.7736 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       798.1556 
-E_coul   =     14660.8659 E_long   =    -19510.0132 Press    =      1062.8095 
-Volume   =     10641.6953 
-SHAKE stats (type/ave/delta) on step 249000
-  3 0.999991 3.88796e-06
-  4 109.47 0.000360878
----------------- Step   249000 ----- CPU =    661.2853 (sec) ----------------
-TotEng   =     -3312.2241 KinEng   =       698.9105 Temp     =       322.0742 
-PotEng   =     -4011.1347 E_bond   =         2.5143 E_angle  =         2.7957 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       713.0753 
-E_coul   =     14777.4930 E_long   =    -19507.0131 Press    =     -1138.4051 
-Volume   =     10850.0530 
-SHAKE stats (type/ave/delta) on step 250000
-  3 1.00014 5.70925e-06
-  4 109.47 0.000631701
----------------- Step   250000 ----- CPU =    664.1219 (sec) ----------------
-TotEng   =     -3314.8804 KinEng   =       680.0844 Temp     =       313.3987 
-PotEng   =     -3994.9647 E_bond   =         2.4468 E_angle  =         3.7463 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       790.8758 
-E_coul   =     14715.7140 E_long   =    -19507.7476 Press    =       890.5841 
-Volume   =     10955.8836 
-SHAKE stats (type/ave/delta) on step 251000
-  3 1.00011 8.24738e-06
-  4 109.47 0.000663276
----------------- Step   251000 ----- CPU =    666.6705 (sec) ----------------
-TotEng   =     -3370.6369 KinEng   =       634.4153 Temp     =       292.3533 
-PotEng   =     -4005.0522 E_bond   =         2.3797 E_angle  =         3.2046 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       787.3170 
-E_coul   =     14710.8379 E_long   =    -19508.7915 Press    =       746.1515 
-Volume   =     10697.8314 
-SHAKE stats (type/ave/delta) on step 252000
-  3 0.999928 1.07235e-05
-  4 109.47 0.00101282
----------------- Step   252000 ----- CPU =    669.1996 (sec) ----------------
-TotEng   =     -3303.3116 KinEng   =       632.2699 Temp     =       291.3646 
-PotEng   =     -3935.5816 E_bond   =         2.4406 E_angle  =         3.2471 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       752.6766 
-E_coul   =     14814.5465 E_long   =    -19508.4923 Press    =       849.1306 
-Volume   =     10682.3820 
-SHAKE stats (type/ave/delta) on step 253000
-  3 1.00008 5.8913e-06
-  4 109.47 0.000523726
----------------- Step   253000 ----- CPU =    671.7402 (sec) ----------------
-TotEng   =     -3379.1915 KinEng   =       665.6973 Temp     =       306.7688 
-PotEng   =     -4044.8888 E_bond   =         2.3014 E_angle  =         2.5378 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       774.5127 
-E_coul   =     14683.7699 E_long   =    -19508.0106 Press    =       269.3804 
-Volume   =     10700.7218 
-SHAKE stats (type/ave/delta) on step 254000
-  3 0.999968 4.98065e-06
-  4 109.47 0.000388762
----------------- Step   254000 ----- CPU =    674.2730 (sec) ----------------
-TotEng   =     -3383.0152 KinEng   =       631.9253 Temp     =       291.2058 
-PotEng   =     -4014.9404 E_bond   =         1.6845 E_angle  =         5.1054 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       751.9678 
-E_coul   =     14732.9888 E_long   =    -19506.6869 Press    =      -223.6314 
-Volume   =     10913.7331 
-SHAKE stats (type/ave/delta) on step 255000
-  3 0.999756 7.13854e-06
-  4 109.47 0.000615668
----------------- Step   255000 ----- CPU =    676.8117 (sec) ----------------
-TotEng   =     -3331.5803 KinEng   =       639.7072 Temp     =       294.7919 
-PotEng   =     -3971.2875 E_bond   =         2.7144 E_angle  =         1.2775 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       695.4981 
-E_coul   =     14836.7464 E_long   =    -19507.5238 Press    =      -932.7241 
-Volume   =     11013.3977 
-SHAKE stats (type/ave/delta) on step 256000
-  3 1.00011 3.79725e-06
-  4 109.47 0.000382476
----------------- Step   256000 ----- CPU =    679.4450 (sec) ----------------
-TotEng   =     -3366.0246 KinEng   =       662.7801 Temp     =       305.4244 
-PotEng   =     -4028.8047 E_bond   =         4.3834 E_angle  =         1.8917 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       784.4519 
-E_coul   =     14689.4164 E_long   =    -19508.9482 Press    =       234.6015 
-Volume   =     10712.2513 
-SHAKE stats (type/ave/delta) on step 257000
-  3 0.999951 4.51625e-06
-  4 109.47 0.000405572
----------------- Step   257000 ----- CPU =    682.0258 (sec) ----------------
-TotEng   =     -3377.0016 KinEng   =       653.0044 Temp     =       300.9196 
-PotEng   =     -4030.0059 E_bond   =         3.1608 E_angle  =         3.1511 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       710.1757 
-E_coul   =     14761.8825 E_long   =    -19508.3761 Press    =      -814.2944 
-Volume   =     10823.7352 
-SHAKE stats (type/ave/delta) on step 258000
-  3 1.00003 5.56937e-06
-  4 109.47 0.000440752
----------------- Step   258000 ----- CPU =    684.5895 (sec) ----------------
-TotEng   =     -3332.2332 KinEng   =       653.4411 Temp     =       301.1208 
-PotEng   =     -3985.6742 E_bond   =         3.9164 E_angle  =         2.7417 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       770.3964 
-E_coul   =     14746.1445 E_long   =    -19508.8732 Press    =       -30.2091 
-Volume   =     10926.8881 
-SHAKE stats (type/ave/delta) on step 259000
-  3 0.999943 5.4683e-06
-  4 109.47 0.000673523
----------------- Step   259000 ----- CPU =    687.1277 (sec) ----------------
-TotEng   =     -3345.1160 KinEng   =       656.5915 Temp     =       302.5726 
-PotEng   =     -4001.7075 E_bond   =         1.5249 E_angle  =         3.2898 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       782.8612 
-E_coul   =     14717.8496 E_long   =    -19507.2330 Press    =       995.3971 
-Volume   =     10783.1101 
-SHAKE stats (type/ave/delta) on step 260000
-  3 0.999852 7.86778e-06
-  4 109.47 0.00084413
----------------- Step   260000 ----- CPU =    689.7043 (sec) ----------------
-TotEng   =     -3360.9928 KinEng   =       636.5442 Temp     =       293.3343 
-PotEng   =     -3997.5369 E_bond   =         1.9517 E_angle  =         4.7027 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       759.5211 
-E_coul   =     14742.5017 E_long   =    -19506.2142 Press    =      -268.4431 
-Volume   =     11073.6970 
-SHAKE stats (type/ave/delta) on step 261000
-  3 1 7.47381e-06
-  4 109.47 0.000504617
----------------- Step   261000 ----- CPU =    692.3270 (sec) ----------------
-TotEng   =     -3327.0676 KinEng   =       636.4663 Temp     =       293.2984 
-PotEng   =     -3963.5339 E_bond   =         2.1415 E_angle  =         5.5143 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       764.0161 
-E_coul   =     14773.3269 E_long   =    -19508.5328 Press    =       424.8867 
-Volume   =     10949.6807 
-SHAKE stats (type/ave/delta) on step 262000
-  3 0.999948 4.93263e-06
-  4 109.47 0.000411542
----------------- Step   262000 ----- CPU =    695.3486 (sec) ----------------
-TotEng   =     -3387.1567 KinEng   =       615.8783 Temp     =       283.8110 
-PotEng   =     -4003.0350 E_bond   =         1.3098 E_angle  =         3.5157 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       768.1429 
-E_coul   =     14735.6404 E_long   =    -19511.6439 Press    =        38.6546 
-Volume   =     10892.5264 
-SHAKE stats (type/ave/delta) on step 263000
-  3 1.00002 1.39682e-05
-  4 109.47 0.00122601
----------------- Step   263000 ----- CPU =    698.1320 (sec) ----------------
-TotEng   =     -3321.3401 KinEng   =       661.5096 Temp     =       304.8390 
-PotEng   =     -3982.8497 E_bond   =         2.2341 E_angle  =         1.1202 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       683.1948 
-E_coul   =     14838.2318 E_long   =    -19507.6306 Press    =     -1096.8356 
-Volume   =     10836.0163 
-SHAKE stats (type/ave/delta) on step 264000
-  3 0.999952 5.50343e-06
-  4 109.47 0.000462336
----------------- Step   264000 ----- CPU =    700.9555 (sec) ----------------
-TotEng   =     -3296.3256 KinEng   =       680.6983 Temp     =       313.6816 
-PotEng   =     -3977.0239 E_bond   =         1.6567 E_angle  =         2.2201 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       729.3757 
-E_coul   =     14798.7225 E_long   =    -19508.9989 Press    =       336.5816 
-Volume   =     10707.2844 
-SHAKE stats (type/ave/delta) on step 265000
-  3 1.00008 6.42209e-06
-  4 109.47 0.000509945
----------------- Step   265000 ----- CPU =    703.6416 (sec) ----------------
-TotEng   =     -3337.3148 KinEng   =       674.6510 Temp     =       310.8948 
-PotEng   =     -4011.9658 E_bond   =         2.1831 E_angle  =         3.1535 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       775.7534 
-E_coul   =     14716.9603 E_long   =    -19510.0161 Press    =        -5.9029 
-Volume   =     11108.9911 
-SHAKE stats (type/ave/delta) on step 266000
-  3 0.999958 9.701e-06
-  4 109.47 0.000730689
----------------- Step   266000 ----- CPU =    706.2885 (sec) ----------------
-TotEng   =     -3448.3603 KinEng   =       608.5010 Temp     =       280.4114 
-PotEng   =     -4056.8613 E_bond   =         3.0898 E_angle  =         1.4313 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       792.3036 
-E_coul   =     14655.2363 E_long   =    -19508.9224 Press    =       288.1626 
-Volume   =     10859.2483 
-SHAKE stats (type/ave/delta) on step 267000
-  3 0.999944 7.73824e-06
-  4 109.47 0.00071583
----------------- Step   267000 ----- CPU =    709.1419 (sec) ----------------
-TotEng   =     -3390.5881 KinEng   =       613.9565 Temp     =       282.9254 
-PotEng   =     -4004.5446 E_bond   =         3.9143 E_angle  =         2.6882 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       796.6096 
-E_coul   =     14700.0559 E_long   =    -19507.8125 Press    =       997.1637 
-Volume   =     10822.2126 
-SHAKE stats (type/ave/delta) on step 268000
-  3 1.00003 4.82346e-06
-  4 109.47 0.000396347
----------------- Step   268000 ----- CPU =    712.0162 (sec) ----------------
-TotEng   =     -3379.5614 KinEng   =       643.7911 Temp     =       296.6739 
-PotEng   =     -4023.3525 E_bond   =         1.4899 E_angle  =         2.9983 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       748.9653 
-E_coul   =     14731.7864 E_long   =    -19508.5924 Press    =       -80.3338 
-Volume   =     10807.3221 
-SHAKE stats (type/ave/delta) on step 269000
-  3 0.999889 7.92357e-06
-  4 109.47 0.000782198
----------------- Step   269000 ----- CPU =    714.8824 (sec) ----------------
-TotEng   =     -3384.7257 KinEng   =       618.5088 Temp     =       285.0232 
-PotEng   =     -4003.2346 E_bond   =         1.3783 E_angle  =         3.2413 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       705.4174 
-E_coul   =     14791.7973 E_long   =    -19505.0689 Press    =      -876.4555 
-Volume   =     10955.6508 
-SHAKE stats (type/ave/delta) on step 270000
-  3 1.00005 9.72826e-06
-  4 109.47 0.000871131
----------------- Step   270000 ----- CPU =    717.7079 (sec) ----------------
-TotEng   =     -3366.3910 KinEng   =       673.2452 Temp     =       310.2470 
-PotEng   =     -4039.6363 E_bond   =         2.9393 E_angle  =         2.6734 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       789.1590 
-E_coul   =     14675.9695 E_long   =    -19510.3774 Press    =       695.4383 
-Volume   =     10710.7064 
-SHAKE stats (type/ave/delta) on step 271000
-  3 1.00003 1.85955e-05
-  4 109.47 0.00160731
----------------- Step   271000 ----- CPU =    720.6671 (sec) ----------------
-TotEng   =     -3391.4627 KinEng   =       650.3275 Temp     =       299.6860 
-PotEng   =     -4041.7901 E_bond   =         2.9053 E_angle  =         3.2498 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       823.0646 
-E_coul   =     14637.4392 E_long   =    -19508.4492 Press    =      1519.8770 
-Volume   =     10609.6643 
-SHAKE stats (type/ave/delta) on step 272000
-  3 0.999892 3.63275e-06
-  4 109.47 0.000412996
----------------- Step   272000 ----- CPU =    723.6122 (sec) ----------------
-TotEng   =     -3420.3297 KinEng   =       660.8210 Temp     =       304.5217 
-PotEng   =     -4081.1507 E_bond   =         3.2565 E_angle  =         1.4010 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       825.8169 
-E_coul   =     14598.6697 E_long   =    -19510.2949 Press    =       663.5398 
-Volume   =     10842.9250 
-SHAKE stats (type/ave/delta) on step 273000
-  3 1.00004 6.11917e-06
-  4 109.47 0.000445472
----------------- Step   273000 ----- CPU =    726.6708 (sec) ----------------
-TotEng   =     -3355.7213 KinEng   =       662.2876 Temp     =       305.1975 
-PotEng   =     -4018.0088 E_bond   =         1.3260 E_angle  =         5.0829 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       735.2933 
-E_coul   =     14745.6502 E_long   =    -19505.3612 Press    =       -55.9980 
-Volume   =     10715.5039 
-SHAKE stats (type/ave/delta) on step 274000
-  3 1.00002 4.10096e-06
-  4 109.47 0.00049711
----------------- Step   274000 ----- CPU =    729.6622 (sec) ----------------
-TotEng   =     -3365.6570 KinEng   =       684.3731 Temp     =       315.3750 
-PotEng   =     -4050.0302 E_bond   =         4.5440 E_angle  =         2.1502 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       761.9911 
-E_coul   =     14690.1635 E_long   =    -19508.8790 Press    =      -152.9178 
-Volume   =     10810.5104 
-SHAKE stats (type/ave/delta) on step 275000
-  3 0.999999 7.30219e-06
-  4 109.47 0.000485898
----------------- Step   275000 ----- CPU =    732.6478 (sec) ----------------
-TotEng   =     -3395.8769 KinEng   =       670.7111 Temp     =       309.0792 
-PotEng   =     -4066.5880 E_bond   =         2.3272 E_angle  =         1.8000 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       775.9599 
-E_coul   =     14661.1264 E_long   =    -19507.8013 Press    =      -536.3699 
-Volume   =     11074.3602 
-SHAKE stats (type/ave/delta) on step 276000
-  3 0.999916 5.0126e-06
-  4 109.47 0.000346498
----------------- Step   276000 ----- CPU =    735.5325 (sec) ----------------
-TotEng   =     -3365.9902 KinEng   =       654.9032 Temp     =       301.7946 
-PotEng   =     -4020.8935 E_bond   =         7.1777 E_angle  =         2.2784 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       812.1386 
-E_coul   =     14665.7128 E_long   =    -19508.2009 Press    =      1503.2623 
-Volume   =     10717.3043 
-SHAKE stats (type/ave/delta) on step 277000
-  3 1.00009 3.78479e-06
-  4 109.47 0.000369846
----------------- Step   277000 ----- CPU =    738.3963 (sec) ----------------
-TotEng   =     -3329.3209 KinEng   =       656.9959 Temp     =       302.7589 
-PotEng   =     -3986.3167 E_bond   =         3.5717 E_angle  =         4.6543 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       732.0162 
-E_coul   =     14779.0042 E_long   =    -19505.5632 Press    =      -528.7838 
-Volume   =     10893.4200 
-SHAKE stats (type/ave/delta) on step 278000
-  3 0.999981 7.31783e-06
-  4 109.47 0.000908294
----------------- Step   278000 ----- CPU =    741.2947 (sec) ----------------
-TotEng   =     -3348.2331 KinEng   =       662.0864 Temp     =       305.1047 
-PotEng   =     -4010.3195 E_bond   =         3.2607 E_angle  =         2.0359 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       788.1103 
-E_coul   =     14705.1914 E_long   =    -19508.9178 Press    =       614.6231 
-Volume   =     10857.8741 
-SHAKE stats (type/ave/delta) on step 279000
-  3 0.999972 3.93067e-06
-  4 109.47 0.000450168
----------------- Step   279000 ----- CPU =    744.0680 (sec) ----------------
-TotEng   =     -3315.8619 KinEng   =       655.2587 Temp     =       301.9584 
-PotEng   =     -3971.1206 E_bond   =         7.0966 E_angle  =         1.9920 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       754.3705 
-E_coul   =     14775.1068 E_long   =    -19509.6866 Press    =      -148.1315 
-Volume   =     10823.7242 
-SHAKE stats (type/ave/delta) on step 280000
-  3 0.999994 6.05705e-06
-  4 109.47 0.000579378
----------------- Step   280000 ----- CPU =    746.9604 (sec) ----------------
-TotEng   =     -3363.7137 KinEng   =       652.6843 Temp     =       300.7720 
-PotEng   =     -4016.3980 E_bond   =         3.6387 E_angle  =         2.2660 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       726.9804 
-E_coul   =     14759.5058 E_long   =    -19508.7888 Press    =      -528.1440 
-Volume   =     10895.8322 
-SHAKE stats (type/ave/delta) on step 281000
-  3 1.0001 4.50416e-06
-  4 109.47 0.000403766
----------------- Step   281000 ----- CPU =    749.8444 (sec) ----------------
-TotEng   =     -3387.1098 KinEng   =       649.2908 Temp     =       299.2083 
-PotEng   =     -4036.4006 E_bond   =         2.2014 E_angle  =         2.4725 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       761.6831 
-E_coul   =     14706.6612 E_long   =    -19509.4188 Press    =       167.4214 
-Volume   =     10716.1146 
-SHAKE stats (type/ave/delta) on step 282000
-  3 1 1.06035e-05
-  4 109.47 0.00103102
----------------- Step   282000 ----- CPU =    752.6097 (sec) ----------------
-TotEng   =     -3330.7257 KinEng   =       655.5490 Temp     =       302.0922 
-PotEng   =     -3986.2747 E_bond   =         2.8903 E_angle  =         1.9871 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       717.3351 
-E_coul   =     14799.4156 E_long   =    -19507.9027 Press    =      -795.0923 
-Volume   =     11093.4799 
-SHAKE stats (type/ave/delta) on step 283000
-  3 0.999951 5.10604e-06
-  4 109.47 0.000490541
----------------- Step   283000 ----- CPU =    755.3517 (sec) ----------------
-TotEng   =     -3350.5857 KinEng   =       674.7917 Temp     =       310.9597 
-PotEng   =     -4025.3774 E_bond   =         0.9423 E_angle  =         1.9991 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       730.6290 
-E_coul   =     14751.3280 E_long   =    -19510.2758 Press    =      -384.3090 
-Volume   =     10844.0728 
-SHAKE stats (type/ave/delta) on step 284000
-  3 0.999988 6.62991e-06
-  4 109.47 0.000637196
----------------- Step   284000 ----- CPU =    757.9666 (sec) ----------------
-TotEng   =     -3397.9771 KinEng   =       649.3524 Temp     =       299.2367 
-PotEng   =     -4047.3295 E_bond   =         3.0964 E_angle  =         1.5179 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       814.9316 
-E_coul   =     14640.3386 E_long   =    -19507.2141 Press    =       625.0843 
-Volume   =     10859.0223 
-SHAKE stats (type/ave/delta) on step 285000
-  3 0.999971 9.31529e-06
-  4 109.47 0.000689145
----------------- Step   285000 ----- CPU =    760.6386 (sec) ----------------
-TotEng   =     -3339.9998 KinEng   =       651.2557 Temp     =       300.1137 
-PotEng   =     -3991.2555 E_bond   =         4.8023 E_angle  =         2.6500 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       732.3437 
-E_coul   =     14777.9760 E_long   =    -19509.0274 Press    =       -36.8387 
-Volume   =     10894.6550 
-SHAKE stats (type/ave/delta) on step 286000
-  3 0.999821 1.59156e-05
-  4 109.47 0.00150087
----------------- Step   286000 ----- CPU =    763.3459 (sec) ----------------
-TotEng   =     -3382.5754 KinEng   =       628.0219 Temp     =       289.4070 
-PotEng   =     -4010.5973 E_bond   =         4.9833 E_angle  =         2.4368 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       721.9402 
-E_coul   =     14767.5507 E_long   =    -19507.5083 Press    =     -1333.0728 
-Volume   =     11031.0163 
-SHAKE stats (type/ave/delta) on step 287000
-  3 1.00011 1.04815e-05
-  4 109.47 0.000888599
----------------- Step   287000 ----- CPU =    766.0322 (sec) ----------------
-TotEng   =     -3288.6525 KinEng   =       673.4902 Temp     =       310.3599 
-PotEng   =     -3962.1427 E_bond   =         2.4847 E_angle  =         2.6747 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       696.2046 
-E_coul   =     14843.6645 E_long   =    -19507.1712 Press    =      -587.0590 
-Volume   =     10841.1481 
-SHAKE stats (type/ave/delta) on step 288000
-  3 1.00006 1.70385e-05
-  4 109.47 0.00106697
----------------- Step   288000 ----- CPU =    768.7048 (sec) ----------------
-TotEng   =     -3378.8343 KinEng   =       643.4250 Temp     =       296.5052 
-PotEng   =     -4022.2593 E_bond   =         3.8432 E_angle  =         1.7228 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       731.8945 
-E_coul   =     14749.4556 E_long   =    -19509.1755 Press    =      -553.3594 
-Volume   =     10731.5925 
-SHAKE stats (type/ave/delta) on step 289000
-  3 0.999975 1.52907e-05
-  4 109.47 0.00100483
----------------- Step   289000 ----- CPU =    771.3025 (sec) ----------------
-TotEng   =     -3308.4894 KinEng   =       660.6689 Temp     =       304.4516 
-PotEng   =     -3969.1583 E_bond   =         2.0465 E_angle  =         1.9569 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       763.5161 
-E_coul   =     14772.0206 E_long   =    -19508.6985 Press    =       925.4356 
-Volume   =     10583.6281 
-SHAKE stats (type/ave/delta) on step 290000
-  3 0.999925 5.17938e-06
-  4 109.47 0.000392381
----------------- Step   290000 ----- CPU =    773.9225 (sec) ----------------
-TotEng   =     -3306.7980 KinEng   =       673.6413 Temp     =       310.4295 
-PotEng   =     -3980.4394 E_bond   =         4.5988 E_angle  =         1.4530 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       761.7184 
-E_coul   =     14758.7083 E_long   =    -19506.9179 Press    =       679.3399 
-Volume   =     10902.1277 
-SHAKE stats (type/ave/delta) on step 291000
-  3 1.00002 4.67475e-06
-  4 109.47 0.000470438
----------------- Step   291000 ----- CPU =    776.5459 (sec) ----------------
-TotEng   =     -3271.2999 KinEng   =       674.1168 Temp     =       310.6487 
-PotEng   =     -3945.4167 E_bond   =         3.7112 E_angle  =         2.8835 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       718.6675 
-E_coul   =     14838.3433 E_long   =    -19509.0221 Press    =      -671.2501 
-Volume   =     10964.6106 
-SHAKE stats (type/ave/delta) on step 292000
-  3 1.00008 8.01259e-06
-  4 109.47 0.000749112
----------------- Step   292000 ----- CPU =    779.2509 (sec) ----------------
-TotEng   =     -3369.3611 KinEng   =       662.2368 Temp     =       305.1741 
-PotEng   =     -4031.5979 E_bond   =         5.0645 E_angle  =         3.1036 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       764.1001 
-E_coul   =     14706.5563 E_long   =    -19510.4224 Press    =        72.6231 
-Volume   =     10916.9426 
-SHAKE stats (type/ave/delta) on step 293000
-  3 0.999975 4.9216e-06
-  4 109.47 0.000419173
----------------- Step   293000 ----- CPU =    781.8286 (sec) ----------------
-TotEng   =     -3360.0945 KinEng   =       667.2473 Temp     =       307.4830 
-PotEng   =     -4027.3418 E_bond   =         3.4164 E_angle  =         2.1001 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       739.0377 
-E_coul   =     14731.8773 E_long   =    -19503.7733 Press    =      -513.2330 
-Volume   =     10839.2580 
-SHAKE stats (type/ave/delta) on step 294000
-  3 1.00004 4.66398e-06
-  4 109.47 0.000423717
----------------- Step   294000 ----- CPU =    784.5486 (sec) ----------------
-TotEng   =     -3383.2945 KinEng   =       641.5931 Temp     =       295.6610 
-PotEng   =     -4024.8876 E_bond   =         1.1528 E_angle  =         3.7681 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       771.6827 
-E_coul   =     14708.5932 E_long   =    -19510.0844 Press    =        23.3183 
-Volume   =     10958.0458 
-SHAKE stats (type/ave/delta) on step 295000
-  3 0.999881 9.32684e-06
-  4 109.47 0.00105664
----------------- Step   295000 ----- CPU =    787.2409 (sec) ----------------
-TotEng   =     -3351.8838 KinEng   =       659.7172 Temp     =       304.0130 
-PotEng   =     -4011.6010 E_bond   =         3.4904 E_angle  =         3.2189 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       754.1326 
-E_coul   =     14737.9280 E_long   =    -19510.3709 Press    =      -231.6671 
-Volume   =     11117.3657 
-SHAKE stats (type/ave/delta) on step 296000
-  3 1.00004 1.17521e-05
-  4 109.47 0.0011906
----------------- Step   296000 ----- CPU =    790.0200 (sec) ----------------
-TotEng   =     -3360.3083 KinEng   =       633.6629 Temp     =       292.0065 
-PotEng   =     -3993.9711 E_bond   =         2.8425 E_angle  =         4.1435 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       741.7697 
-E_coul   =     14766.3425 E_long   =    -19509.0694 Press    =      -562.3762 
-Volume   =     10912.0914 
-SHAKE stats (type/ave/delta) on step 297000
-  3 1.00007 4.83353e-06
-  4 109.47 0.000500911
----------------- Step   297000 ----- CPU =    792.8681 (sec) ----------------
-TotEng   =     -3301.7831 KinEng   =       708.6391 Temp     =       326.5573 
-PotEng   =     -4010.4222 E_bond   =         3.1946 E_angle  =         3.3603 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       800.6948 
-E_coul   =     14691.1730 E_long   =    -19508.8449 Press    =       952.8346 
-Volume   =     10960.6424 
-SHAKE stats (type/ave/delta) on step 298000
-  3 0.999968 9.39657e-06
-  4 109.47 0.000995113
----------------- Step   298000 ----- CPU =    795.6019 (sec) ----------------
-TotEng   =     -3378.9811 KinEng   =       641.3944 Temp     =       295.5694 
-PotEng   =     -4020.3755 E_bond   =         4.3804 E_angle  =         2.4551 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       761.8850 
-E_coul   =     14717.2726 E_long   =    -19506.3686 Press    =      -274.9173 
-Volume   =     10800.9942 
-SHAKE stats (type/ave/delta) on step 299000
-  3 1.00001 4.75141e-06
-  4 109.47 0.000402106
----------------- Step   299000 ----- CPU =    798.3616 (sec) ----------------
-TotEng   =     -3361.1587 KinEng   =       662.5946 Temp     =       305.3390 
-PotEng   =     -4023.7534 E_bond   =         6.0316 E_angle  =         1.7961 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       760.8782 
-E_coul   =     14718.5753 E_long   =    -19511.0345 Press    =       121.0293 
-Volume   =     10927.2448 
-SHAKE stats (type/ave/delta) on step 300000
-  3 0.999955 1.50232e-05
-  4 109.47 0.00102545
----------------- Step   300000 ----- CPU =    801.0650 (sec) ----------------
-TotEng   =     -3424.6434 KinEng   =       642.0277 Temp     =       295.8612 
-PotEng   =     -4066.6710 E_bond   =         3.8584 E_angle  =         1.9341 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       804.2634 
-E_coul   =     14630.4586 E_long   =    -19507.1855 Press    =       656.4840 
-Volume   =     10649.5867 
-SHAKE stats (type/ave/delta) on step 301000
-  3 0.999937 1.05749e-05
-  4 109.47 0.000878942
----------------- Step   301000 ----- CPU =    803.7579 (sec) ----------------
-TotEng   =     -3399.1921 KinEng   =       609.9358 Temp     =       281.0726 
-PotEng   =     -4009.1280 E_bond   =         2.7669 E_angle  =         2.5254 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       739.0125 
-E_coul   =     14753.8183 E_long   =    -19507.2511 Press    =      -407.8221 
-Volume   =     10855.4019 
-SHAKE stats (type/ave/delta) on step 302000
-  3 0.999988 4.09247e-06
-  4 109.47 0.000366517
----------------- Step   302000 ----- CPU =    806.5381 (sec) ----------------
-TotEng   =     -3380.2391 KinEng   =       673.9773 Temp     =       310.5844 
-PotEng   =     -4054.2165 E_bond   =         2.6272 E_angle  =         1.8623 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       783.4433 
-E_coul   =     14662.3279 E_long   =    -19504.4772 Press    =       643.7998 
-Volume   =     10759.1150 
-SHAKE stats (type/ave/delta) on step 303000
-  3 1 5.1542e-06
-  4 109.47 0.000419764
----------------- Step   303000 ----- CPU =    809.2580 (sec) ----------------
-TotEng   =     -3364.4325 KinEng   =       655.7114 Temp     =       302.1670 
-PotEng   =     -4020.1439 E_bond   =         3.7668 E_angle  =         3.0448 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       752.3185 
-E_coul   =     14727.7625 E_long   =    -19507.0365 Press    =      -543.8597 
-Volume   =     10961.7935 
-SHAKE stats (type/ave/delta) on step 304000
-  3 0.999957 5.63281e-06
-  4 109.47 0.000741921
----------------- Step   304000 ----- CPU =    812.0463 (sec) ----------------
-TotEng   =     -3433.5279 KinEng   =       639.5312 Temp     =       294.7108 
-PotEng   =     -4073.0591 E_bond   =         4.2793 E_angle  =         2.0434 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       817.4963 
-E_coul   =     14611.0989 E_long   =    -19507.9770 Press    =       868.1539 
-Volume   =     10796.9605 
-SHAKE stats (type/ave/delta) on step 305000
-  3 1.00005 6.78607e-06
-  4 109.47 0.000542458
----------------- Step   305000 ----- CPU =    814.9730 (sec) ----------------
-TotEng   =     -3364.5225 KinEng   =       661.6502 Temp     =       304.9038 
-PotEng   =     -4026.1727 E_bond   =         3.6519 E_angle  =         4.2401 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       772.0745 
-E_coul   =     14699.7945 E_long   =    -19505.9337 Press    =      -476.7686 
-Volume   =     10920.0322 
-SHAKE stats (type/ave/delta) on step 306000
-  3 0.999982 7.14759e-06
-  4 109.47 0.000710982
----------------- Step   306000 ----- CPU =    817.6691 (sec) ----------------
-TotEng   =     -3357.8288 KinEng   =       644.0321 Temp     =       296.7849 
-PotEng   =     -4001.8610 E_bond   =         3.5545 E_angle  =         2.2516 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       771.4320 
-E_coul   =     14729.5607 E_long   =    -19508.6597 Press    =       618.4666 
-Volume   =     10930.7419 
-SHAKE stats (type/ave/delta) on step 307000
-  3 1.00012 4.3015e-06
-  4 109.47 0.000520937
----------------- Step   307000 ----- CPU =    820.3282 (sec) ----------------
-TotEng   =     -3346.2687 KinEng   =       626.7213 Temp     =       288.8077 
-PotEng   =     -3972.9900 E_bond   =         2.9220 E_angle  =         4.0619 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       761.1677 
-E_coul   =     14766.8778 E_long   =    -19508.0194 Press    =         6.3279 
-Volume   =     10905.6438 
-SHAKE stats (type/ave/delta) on step 308000
-  3 1.00005 1.01855e-05
-  4 109.47 0.000971948
----------------- Step   308000 ----- CPU =    823.0907 (sec) ----------------
-TotEng   =     -3372.9036 KinEng   =       661.6032 Temp     =       304.8821 
-PotEng   =     -4034.5069 E_bond   =         3.2807 E_angle  =         2.8193 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       772.8466 
-E_coul   =     14695.7256 E_long   =    -19509.1792 Press    =        33.2263 
-Volume   =     10785.6713 
-SHAKE stats (type/ave/delta) on step 309000
-  3 0.999947 5.80292e-06
-  4 109.47 0.000472877
----------------- Step   309000 ----- CPU =    825.7907 (sec) ----------------
-TotEng   =     -3385.1123 KinEng   =       647.8491 Temp     =       298.5439 
-PotEng   =     -4032.9614 E_bond   =         3.6263 E_angle  =         2.3730 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       782.4463 
-E_coul   =     14686.8259 E_long   =    -19508.2330 Press    =       733.8022 
-Volume   =     10777.5895 
-SHAKE stats (type/ave/delta) on step 310000
-  3 1.00006 7.0853e-06
-  4 109.47 0.000697672
----------------- Step   310000 ----- CPU =    828.4938 (sec) ----------------
-TotEng   =     -3361.6565 KinEng   =       635.5008 Temp     =       292.8535 
-PotEng   =     -3997.1573 E_bond   =         2.9564 E_angle  =         2.8705 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       729.0965 
-E_coul   =     14778.2097 E_long   =    -19510.2904 Press    =      -834.3397 
-Volume   =     10810.2828 
-SHAKE stats (type/ave/delta) on step 311000
-  3 0.999987 5.32095e-06
-  4 109.47 0.000412924
----------------- Step   311000 ----- CPU =    831.1555 (sec) ----------------
-TotEng   =     -3339.4301 KinEng   =       658.0488 Temp     =       303.2441 
-PotEng   =     -3997.4789 E_bond   =         4.2214 E_angle  =         2.5212 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       778.7640 
-E_coul   =     14725.4099 E_long   =    -19508.3955 Press    =       284.5216 
-Volume   =     11143.5953 
-SHAKE stats (type/ave/delta) on step 312000
-  3 0.999926 7.77844e-06
-  4 109.47 0.00084984
----------------- Step   312000 ----- CPU =    833.9454 (sec) ----------------
-TotEng   =     -3343.0964 KinEng   =       667.2937 Temp     =       307.5044 
-PotEng   =     -4010.3901 E_bond   =         4.1509 E_angle  =         2.1301 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       728.6251 
-E_coul   =     14762.6808 E_long   =    -19507.9770 Press    =      -213.2264 
-Volume   =     10689.5674 
-SHAKE stats (type/ave/delta) on step 313000
-  3 1.00001 5.40276e-06
-  4 109.47 0.000368344
----------------- Step   313000 ----- CPU =    836.7443 (sec) ----------------
-TotEng   =     -3318.7468 KinEng   =       698.4567 Temp     =       321.8650 
-PotEng   =     -4017.2035 E_bond   =         2.4921 E_angle  =         3.7537 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       727.0660 
-E_coul   =     14759.6736 E_long   =    -19510.1889 Press    =      -526.6918 
-Volume   =     10789.2112 
-SHAKE stats (type/ave/delta) on step 314000
-  3 1.00002 6.64679e-06
-  4 109.47 0.000539172
----------------- Step   314000 ----- CPU =    839.4203 (sec) ----------------
-TotEng   =     -3382.1341 KinEng   =       669.7937 Temp     =       308.6565 
-PotEng   =     -4051.9278 E_bond   =         1.5385 E_angle  =         2.6117 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       815.6502 
-E_coul   =     14634.0283 E_long   =    -19505.7566 Press    =       863.3384 
-Volume   =     10750.1571 
-SHAKE stats (type/ave/delta) on step 315000
-  3 1.00008 1.09383e-05
-  4 109.47 0.000966635
----------------- Step   315000 ----- CPU =    842.0496 (sec) ----------------
-TotEng   =     -3350.9245 KinEng   =       678.9877 Temp     =       312.8933 
-PotEng   =     -4029.9122 E_bond   =         2.6097 E_angle  =         2.9670 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       770.4589 
-E_coul   =     14700.6430 E_long   =    -19506.5908 Press    =      -106.3854 
-Volume   =     10844.4854 
-SHAKE stats (type/ave/delta) on step 316000
-  3 1.00003 4.05809e-06
-  4 109.47 0.000403055
----------------- Step   316000 ----- CPU =    844.8219 (sec) ----------------
-TotEng   =     -3359.7539 KinEng   =       626.5081 Temp     =       288.7094 
-PotEng   =     -3986.2620 E_bond   =         3.6643 E_angle  =         2.9024 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       709.5213 
-E_coul   =     14805.8867 E_long   =    -19508.2367 Press    =      -782.6030 
-Volume   =     11066.1043 
-SHAKE stats (type/ave/delta) on step 317000
-  3 1.00001 5.67877e-06
-  4 109.47 0.000615465
----------------- Step   317000 ----- CPU =    847.6921 (sec) ----------------
-TotEng   =     -3359.1588 KinEng   =       658.8543 Temp     =       303.6153 
-PotEng   =     -4018.0131 E_bond   =         3.2019 E_angle  =         3.0991 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       744.7814 
-E_coul   =     14741.4469 E_long   =    -19510.5424 Press    =      -934.5704 
-Volume   =     10990.6989 
-SHAKE stats (type/ave/delta) on step 318000
-  3 1.00002 1.30514e-05
-  4 109.47 0.0011099
----------------- Step   318000 ----- CPU =    850.4368 (sec) ----------------
-TotEng   =     -3361.7350 KinEng   =       680.7738 Temp     =       313.7163 
-PotEng   =     -4042.5087 E_bond   =         2.3460 E_angle  =         4.0169 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       721.0519 
-E_coul   =     14739.2170 E_long   =    -19509.1405 Press    =      -565.0819 
-Volume   =     10775.9965 
-SHAKE stats (type/ave/delta) on step 319000
-  3 1.00008 3.71255e-06
-  4 109.47 0.000402693
----------------- Step   319000 ----- CPU =    853.1773 (sec) ----------------
-TotEng   =     -3389.3255 KinEng   =       638.5259 Temp     =       294.2476 
-PotEng   =     -4027.8514 E_bond   =         2.7998 E_angle  =         2.4210 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       783.7398 
-E_coul   =     14690.2018 E_long   =    -19507.0138 Press    =       512.8030 
-Volume   =     10651.6086 
-SHAKE stats (type/ave/delta) on step 320000
-  3 0.999904 1.06579e-05
-  4 109.47 0.000644251
----------------- Step   320000 ----- CPU =    855.9587 (sec) ----------------
-TotEng   =     -3403.9778 KinEng   =       641.8529 Temp     =       295.7807 
-PotEng   =     -4045.8307 E_bond   =         2.0625 E_angle  =         2.6632 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       764.4549 
-E_coul   =     14694.9223 E_long   =    -19509.9335 Press    =      -240.6794 
-Volume   =     10876.4970 
-SHAKE stats (type/ave/delta) on step 321000
-  3 0.99991 4.09055e-06
-  4 109.47 0.000374189
----------------- Step   321000 ----- CPU =    858.7246 (sec) ----------------
-TotEng   =     -3405.2939 KinEng   =       650.8816 Temp     =       299.9413 
-PotEng   =     -4056.1755 E_bond   =         2.4385 E_angle  =         4.8866 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       834.6906 
-E_coul   =     14609.8283 E_long   =    -19508.0195 Press    =      1481.2119 
-Volume   =     10730.0470 
-SHAKE stats (type/ave/delta) on step 322000
-  3 1.00016 1.15237e-05
-  4 109.47 0.000930952
----------------- Step   322000 ----- CPU =    861.4575 (sec) ----------------
-TotEng   =     -3337.9397 KinEng   =       667.5385 Temp     =       307.6172 
-PotEng   =     -4005.4782 E_bond   =         2.7019 E_angle  =         2.9546 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       721.8542 
-E_coul   =     14771.9962 E_long   =    -19504.9851 Press    =      -554.7617 
-Volume   =     10720.1313 
-SHAKE stats (type/ave/delta) on step 323000
-  3 1.0001 6.23419e-06
-  4 109.47 0.000490197
----------------- Step   323000 ----- CPU =    864.1931 (sec) ----------------
-TotEng   =     -3269.7557 KinEng   =       679.8570 Temp     =       313.2938 
-PotEng   =     -3949.6126 E_bond   =         7.9349 E_angle  =         3.1645 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       673.7039 
-E_coul   =     14871.1457 E_long   =    -19505.5616 Press    =     -1348.1720 
-Volume   =     11112.6027 
-SHAKE stats (type/ave/delta) on step 324000
-  3 1.00001 3.19398e-06
-  4 109.47 0.000395745
----------------- Step   324000 ----- CPU =    866.9467 (sec) ----------------
-TotEng   =     -3388.8312 KinEng   =       647.7590 Temp     =       298.5024 
-PotEng   =     -4036.5903 E_bond   =         3.6520 E_angle  =         3.6790 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       711.1611 
-E_coul   =     14754.6034 E_long   =    -19509.6857 Press    =     -1803.3598 
-Volume   =     11008.4171 
-SHAKE stats (type/ave/delta) on step 325000
-  3 0.999941 1.02007e-05
-  4 109.47 0.000745462
----------------- Step   325000 ----- CPU =    869.6912 (sec) ----------------
-TotEng   =     -3299.6665 KinEng   =       679.1827 Temp     =       312.9831 
-PotEng   =     -3978.8492 E_bond   =         6.5456 E_angle  =         5.2399 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       759.5340 
-E_coul   =     14758.9857 E_long   =    -19509.1545 Press    =       387.5461 
-Volume   =     10924.5823 
-SHAKE stats (type/ave/delta) on step 326000
-  3 0.9999 3.94129e-06
-  4 109.47 0.00044118
----------------- Step   326000 ----- CPU =    872.4432 (sec) ----------------
-TotEng   =     -3357.6483 KinEng   =       629.7324 Temp     =       290.1953 
-PotEng   =     -3987.3807 E_bond   =         6.9681 E_angle  =         5.8917 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       758.0946 
-E_coul   =     14749.6154 E_long   =    -19507.9506 Press    =      -241.9153 
-Volume   =     10927.0663 
-SHAKE stats (type/ave/delta) on step 327000
-  3 0.999935 8.28482e-06
-  4 109.47 0.00105768
----------------- Step   327000 ----- CPU =    875.1189 (sec) ----------------
-TotEng   =     -3348.1790 KinEng   =       639.9805 Temp     =       294.9179 
-PotEng   =     -3988.1595 E_bond   =         4.4568 E_angle  =         6.8462 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       734.2111 
-E_coul   =     14774.1714 E_long   =    -19507.8450 Press    =       125.9761 
-Volume   =     10840.5728 
-SHAKE stats (type/ave/delta) on step 328000
-  3 1.00008 3.98408e-06
-  4 109.47 0.000337498
----------------- Step   328000 ----- CPU =    877.7587 (sec) ----------------
-TotEng   =     -3364.0594 KinEng   =       640.2360 Temp     =       295.0356 
-PotEng   =     -4004.2954 E_bond   =         3.3099 E_angle  =         5.8967 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       849.4635 
-E_coul   =     14643.0622 E_long   =    -19506.0277 Press    =      1405.1414 
-Volume   =     10982.0003 
-SHAKE stats (type/ave/delta) on step 329000
-  3 1.00011 4.28001e-06
-  4 109.47 0.000448652
----------------- Step   329000 ----- CPU =    880.4801 (sec) ----------------
-TotEng   =     -3320.9235 KinEng   =       666.5850 Temp     =       307.1778 
-PotEng   =     -3987.5085 E_bond   =         2.8428 E_angle  =         5.8774 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       796.7349 
-E_coul   =     14715.2333 E_long   =    -19508.1969 Press    =      1071.7641 
-Volume   =     10932.6299 
-SHAKE stats (type/ave/delta) on step 330000
-  3 0.999993 4.04644e-06
-  4 109.47 0.000359595
----------------- Step   330000 ----- CPU =    883.0857 (sec) ----------------
-TotEng   =     -3325.6822 KinEng   =       663.7300 Temp     =       305.8622 
-PotEng   =     -3989.4122 E_bond   =         3.8165 E_angle  =         3.2834 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       750.5994 
-E_coul   =     14761.6453 E_long   =    -19508.7567 Press    =       -44.7238 
-Volume   =     10827.2086 
-SHAKE stats (type/ave/delta) on step 331000
-  3 0.999961 6.01981e-06
-  4 109.47 0.000488411
----------------- Step   331000 ----- CPU =    885.6733 (sec) ----------------
-TotEng   =     -3416.1516 KinEng   =       632.9718 Temp     =       291.6881 
-PotEng   =     -4049.1234 E_bond   =         4.0868 E_angle  =         2.7687 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       792.0274 
-E_coul   =     14660.3222 E_long   =    -19508.3286 Press    =       649.5359 
-Volume   =     10790.5286 
-SHAKE stats (type/ave/delta) on step 332000
-  3 1.00007 4.79218e-06
-  4 109.47 0.000396175
----------------- Step   332000 ----- CPU =    888.2943 (sec) ----------------
-TotEng   =     -3320.8997 KinEng   =       679.8464 Temp     =       313.2890 
-PotEng   =     -4000.7461 E_bond   =         3.2981 E_angle  =         3.6115 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       778.8840 
-E_coul   =     14721.2130 E_long   =    -19507.7526 Press    =       637.1645 
-Volume   =     10847.9906 
-SHAKE stats (type/ave/delta) on step 333000
-  3 1.00006 9.51854e-06
-  4 109.47 0.00099203
----------------- Step   333000 ----- CPU =    890.9578 (sec) ----------------
-TotEng   =     -3411.3421 KinEng   =       621.4027 Temp     =       286.3568 
-PotEng   =     -4032.7448 E_bond   =         2.3479 E_angle  =         2.3294 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       797.1752 
-E_coul   =     14675.7968 E_long   =    -19510.3941 Press    =       730.3172 
-Volume   =     10621.5525 
-SHAKE stats (type/ave/delta) on step 334000
-  3 1.00011 3.66429e-06
-  4 109.47 0.000396939
----------------- Step   334000 ----- CPU =    893.5992 (sec) ----------------
-TotEng   =     -3385.7368 KinEng   =       649.4788 Temp     =       299.2949 
-PotEng   =     -4035.2155 E_bond   =         4.2433 E_angle  =         3.0467 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       770.7401 
-E_coul   =     14696.4088 E_long   =    -19509.6544 Press    =       452.0238 
-Volume   =     10638.1203 
-SHAKE stats (type/ave/delta) on step 335000
-  3 0.999936 1.14881e-05
-  4 109.47 0.000909236
----------------- Step   335000 ----- CPU =    896.3041 (sec) ----------------
-TotEng   =     -3372.9509 KinEng   =       662.0283 Temp     =       305.0780 
-PotEng   =     -4034.9792 E_bond   =         5.6057 E_angle  =         0.5060 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       753.4344 
-E_coul   =     14713.5742 E_long   =    -19508.0996 Press    =      -293.1398 
-Volume   =     10704.1634 
-SHAKE stats (type/ave/delta) on step 336000
-  3 1.00008 8.83993e-06
-  4 109.47 0.000761891
----------------- Step   336000 ----- CPU =    898.9979 (sec) ----------------
-TotEng   =     -3407.2463 KinEng   =       628.3234 Temp     =       289.5460 
-PotEng   =     -4035.5697 E_bond   =         3.3114 E_angle  =         3.3953 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       821.0754 
-E_coul   =     14645.9093 E_long   =    -19509.2611 Press    =      1638.8070 
-Volume   =     10688.8182 
-SHAKE stats (type/ave/delta) on step 337000
-  3 0.999857 5.61763e-06
-  4 109.47 0.000516199
----------------- Step   337000 ----- CPU =    901.7073 (sec) ----------------
-TotEng   =     -3381.7612 KinEng   =       636.5634 Temp     =       293.3432 
-PotEng   =     -4018.3246 E_bond   =         5.5645 E_angle  =         0.5470 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       755.7164 
-E_coul   =     14727.3619 E_long   =    -19507.5144 Press    =      -981.6600 
-Volume   =     11064.4485 
-SHAKE stats (type/ave/delta) on step 338000
-  3 1.00002 5.68756e-06
-  4 109.47 0.000574565
----------------- Step   338000 ----- CPU =    904.3134 (sec) ----------------
-TotEng   =     -3271.3133 KinEng   =       702.6601 Temp     =       323.8021 
-PotEng   =     -3973.9734 E_bond   =         2.4440 E_angle  =         2.2883 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       740.1339 
-E_coul   =     14790.4980 E_long   =    -19509.3376 Press    =       -31.2642 
-Volume   =     11115.0836 
-SHAKE stats (type/ave/delta) on step 339000
-  3 1.00005 9.92456e-06
-  4 109.47 0.000959468
----------------- Step   339000 ----- CPU =    906.8839 (sec) ----------------
-TotEng   =     -3353.4266 KinEng   =       648.7493 Temp     =       298.9587 
-PotEng   =     -4002.1760 E_bond   =         3.7775 E_angle  =         1.2833 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       733.5532 
-E_coul   =     14768.4708 E_long   =    -19509.2607 Press    =      -260.4422 
-Volume   =     10791.4917 
-SHAKE stats (type/ave/delta) on step 340000
-  3 1.00001 5.52226e-06
-  4 109.47 0.000439426
----------------- Step   340000 ----- CPU =    909.7388 (sec) ----------------
-TotEng   =     -3372.1525 KinEng   =       645.9250 Temp     =       297.6572 
-PotEng   =     -4018.0775 E_bond   =         3.8962 E_angle  =         1.6099 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       768.5714 
-E_coul   =     14715.9596 E_long   =    -19508.1146 Press    =      -141.9874 
-Volume   =     10728.5412 
-SHAKE stats (type/ave/delta) on step 341000
-  3 1.00008 8.84752e-06
-  4 109.47 0.000545911
----------------- Step   341000 ----- CPU =    912.4831 (sec) ----------------
-TotEng   =     -3375.6846 KinEng   =       677.2031 Temp     =       312.0709 
-PotEng   =     -4052.8876 E_bond   =         4.1689 E_angle  =         4.8228 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       718.4980 
-E_coul   =     14729.2677 E_long   =    -19509.6451 Press    =      -350.9313 
-Volume   =     10658.1380 
-SHAKE stats (type/ave/delta) on step 342000
-  3 1.00007 4.64632e-06
-  4 109.47 0.000390808
----------------- Step   342000 ----- CPU =    915.2046 (sec) ----------------
-TotEng   =     -3356.8591 KinEng   =       641.1798 Temp     =       295.4705 
-PotEng   =     -3998.0389 E_bond   =         7.1861 E_angle  =         2.2567 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       756.9919 
-E_coul   =     14743.8018 E_long   =    -19508.2754 Press    =      -525.5620 
-Volume   =     10857.3307 
-SHAKE stats (type/ave/delta) on step 343000
-  3 0.99995 7.27198e-06
-  4 109.47 0.000410441
----------------- Step   343000 ----- CPU =    917.9506 (sec) ----------------
-TotEng   =     -3400.0195 KinEng   =       659.5889 Temp     =       303.9538 
-PotEng   =     -4059.6084 E_bond   =         4.7356 E_angle  =         1.5227 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       807.2442 
-E_coul   =     14637.3662 E_long   =    -19510.4771 Press    =      1194.4250 
-Volume   =     10741.5848 
-SHAKE stats (type/ave/delta) on step 344000
-  3 0.999922 6.64199e-06
-  4 109.47 0.000582964
----------------- Step   344000 ----- CPU =    920.6479 (sec) ----------------
-TotEng   =     -3393.8057 KinEng   =       631.9592 Temp     =       291.2214 
-PotEng   =     -4025.7649 E_bond   =         3.5722 E_angle  =         2.6215 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       750.5155 
-E_coul   =     14727.7143 E_long   =    -19510.1884 Press    =      -326.6098 
-Volume   =     10804.0755 
-SHAKE stats (type/ave/delta) on step 345000
-  3 1.0001 8.92063e-06
-  4 109.47 0.000918829
----------------- Step   345000 ----- CPU =    923.3431 (sec) ----------------
-TotEng   =     -3363.1792 KinEng   =       637.0787 Temp     =       293.5806 
-PotEng   =     -4000.2579 E_bond   =         2.4739 E_angle  =         2.6869 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       716.3924 
-E_coul   =     14788.0260 E_long   =    -19509.8371 Press    =      -332.4904 
-Volume   =     10784.7635 
-SHAKE stats (type/ave/delta) on step 346000
-  3 0.99992 1.03515e-05
-  4 109.47 0.00117315
----------------- Step   346000 ----- CPU =    925.9742 (sec) ----------------
-TotEng   =     -3332.9060 KinEng   =       636.8146 Temp     =       293.4589 
-PotEng   =     -3969.7205 E_bond   =         2.1365 E_angle  =         4.2461 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       748.2026 
-E_coul   =     14780.5143 E_long   =    -19504.8200 Press    =       354.9273 
-Volume   =     10724.2128 
-SHAKE stats (type/ave/delta) on step 347000
-  3 0.999963 8.86286e-06
-  4 109.47 0.000887348
----------------- Step   347000 ----- CPU =    928.6854 (sec) ----------------
-TotEng   =     -3353.6095 KinEng   =       670.9164 Temp     =       309.1738 
-PotEng   =     -4024.5259 E_bond   =         1.4097 E_angle  =         1.6504 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       696.7826 
-E_coul   =     14784.9586 E_long   =    -19509.3272 Press    =     -1536.3705 
-Volume   =     10872.0939 
-SHAKE stats (type/ave/delta) on step 348000
-  3 0.999914 3.13909e-06
-  4 109.47 0.000366339
----------------- Step   348000 ----- CPU =    931.4127 (sec) ----------------
-TotEng   =     -3325.5673 KinEng   =       656.1243 Temp     =       302.3573 
-PotEng   =     -3981.6917 E_bond   =         3.5807 E_angle  =         3.4609 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       827.0759 
-E_coul   =     14691.7757 E_long   =    -19507.5848 Press    =      1788.1853 
-Volume   =     10829.0728 
-SHAKE stats (type/ave/delta) on step 349000
-  3 0.999873 4.33986e-06
-  4 109.47 0.000371509
----------------- Step   349000 ----- CPU =    934.0848 (sec) ----------------
-TotEng   =     -3371.7371 KinEng   =       645.2367 Temp     =       297.3400 
-PotEng   =     -4016.9738 E_bond   =         4.6269 E_angle  =         1.2628 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       720.3503 
-E_coul   =     14765.4798 E_long   =    -19508.6936 Press    =     -1373.6351 
-Volume   =     10955.3291 
-SHAKE stats (type/ave/delta) on step 350000
-  3 1.00005 3.9218e-06
-  4 109.47 0.000355459
----------------- Step   350000 ----- CPU =    936.8459 (sec) ----------------
-TotEng   =     -3411.7163 KinEng   =       638.6442 Temp     =       294.3020 
-PotEng   =     -4050.3605 E_bond   =         3.0194 E_angle  =         3.0616 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       817.6439 
-E_coul   =     14636.3564 E_long   =    -19510.4418 Press    =      1686.5301 
-Volume   =     10583.7703 
-SHAKE stats (type/ave/delta) on step 351000
-  3 0.999966 1.48682e-05
-  4 109.47 0.00131262
----------------- Step   351000 ----- CPU =    939.7301 (sec) ----------------
-TotEng   =     -3398.7679 KinEng   =       624.6878 Temp     =       287.8706 
-PotEng   =     -4023.4557 E_bond   =         3.7008 E_angle  =         3.3694 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       698.6633 
-E_coul   =     14777.9735 E_long   =    -19507.1627 Press    =     -1427.4680 
-Volume   =     10600.5266 
-SHAKE stats (type/ave/delta) on step 352000
-  3 0.999991 4.28487e-06
-  4 109.47 0.000418917
----------------- Step   352000 ----- CPU =    942.5646 (sec) ----------------
-TotEng   =     -3296.5518 KinEng   =       656.4957 Temp     =       302.5284 
-PotEng   =     -3953.0474 E_bond   =         1.8302 E_angle  =         3.2853 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       714.2887 
-E_coul   =     14836.6730 E_long   =    -19509.1247 Press    =      -237.4108 
-Volume   =     10810.2356 
-SHAKE stats (type/ave/delta) on step 353000
-  3 1.00002 1.17209e-05
-  4 109.47 0.000803242
----------------- Step   353000 ----- CPU =    945.3427 (sec) ----------------
-TotEng   =     -3321.0918 KinEng   =       680.0644 Temp     =       313.3894 
-PotEng   =     -4001.1562 E_bond   =         1.9526 E_angle  =         5.3604 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       732.0106 
-E_coul   =     14768.4702 E_long   =    -19508.9500 Press    =      -510.8980 
-Volume   =     10988.6832 
-SHAKE stats (type/ave/delta) on step 354000
-  3 0.999884 5.67135e-06
-  4 109.47 0.000425632
----------------- Step   354000 ----- CPU =    948.0381 (sec) ----------------
-TotEng   =     -3355.0175 KinEng   =       630.8449 Temp     =       290.7080 
-PotEng   =     -3985.8625 E_bond   =         1.6470 E_angle  =         3.3988 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       769.5701 
-E_coul   =     14748.5595 E_long   =    -19509.0379 Press    =       377.7616 
-Volume   =     10734.1859 
-SHAKE stats (type/ave/delta) on step 355000
-  3 0.999999 5.34282e-06
-  4 109.47 0.000562751
----------------- Step   355000 ----- CPU =    950.7234 (sec) ----------------
-TotEng   =     -3317.4374 KinEng   =       652.5300 Temp     =       300.7010 
-PotEng   =     -3969.9674 E_bond   =         2.8258 E_angle  =         1.7596 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       724.2948 
-E_coul   =     14811.5106 E_long   =    -19510.3582 Press    =        51.2831 
-Volume   =     10798.8908 
-SHAKE stats (type/ave/delta) on step 356000
-  3 0.999938 4.98907e-06
-  4 109.47 0.000558918
----------------- Step   356000 ----- CPU =    953.5015 (sec) ----------------
-TotEng   =     -3342.1660 KinEng   =       667.8263 Temp     =       307.7498 
-PotEng   =     -4009.9922 E_bond   =         3.2237 E_angle  =         3.1460 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       757.3409 
-E_coul   =     14735.0544 E_long   =    -19508.7572 Press    =      -156.6761 
-Volume   =     10759.0995 
-SHAKE stats (type/ave/delta) on step 357000
-  3 0.999947 5.80794e-06
-  4 109.47 0.000492614
----------------- Step   357000 ----- CPU =    956.1185 (sec) ----------------
-TotEng   =     -3336.1253 KinEng   =       679.2464 Temp     =       313.0125 
-PotEng   =     -4015.3717 E_bond   =         2.7304 E_angle  =         2.8726 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       798.9245 
-E_coul   =     14686.1659 E_long   =    -19506.0652 Press    =      1248.7743 
-Volume   =     10748.0152 
-SHAKE stats (type/ave/delta) on step 358000
-  3 1.0001 5.39221e-06
-  4 109.47 0.000510147
----------------- Step   358000 ----- CPU =    958.7075 (sec) ----------------
-TotEng   =     -3342.4674 KinEng   =       653.1990 Temp     =       301.0092 
-PotEng   =     -3995.6664 E_bond   =         2.5409 E_angle  =         2.4217 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       786.2422 
-E_coul   =     14721.2346 E_long   =    -19508.1058 Press    =       186.7842 
-Volume   =     10983.3793 
-SHAKE stats (type/ave/delta) on step 359000
-  3 1.00008 1.27181e-05
-  4 109.47 0.000987322
----------------- Step   359000 ----- CPU =    961.2903 (sec) ----------------
-TotEng   =     -3426.1238 KinEng   =       656.0702 Temp     =       302.3324 
-PotEng   =     -4082.1940 E_bond   =         2.2794 E_angle  =         2.3920 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       772.0620 
-E_coul   =     14649.3266 E_long   =    -19508.2541 Press    =      -530.9133 
-Volume   =     10998.8793 
-SHAKE stats (type/ave/delta) on step 360000
-  3 0.999988 3.81356e-06
-  4 109.47 0.000376475
----------------- Step   360000 ----- CPU =    963.8880 (sec) ----------------
-TotEng   =     -3398.1162 KinEng   =       647.1717 Temp     =       298.2317 
-PotEng   =     -4045.2879 E_bond   =         2.5735 E_angle  =         1.4093 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       754.1483 
-E_coul   =     14706.1676 E_long   =    -19509.5866 Press    =      -409.1065 
-Volume   =     10793.2176 
-SHAKE stats (type/ave/delta) on step 361000
-  3 1.00008 4.58055e-06
-  4 109.47 0.000386018
----------------- Step   361000 ----- CPU =    966.4828 (sec) ----------------
-TotEng   =     -3402.8848 KinEng   =       643.9667 Temp     =       296.7548 
-PotEng   =     -4046.8515 E_bond   =         2.2338 E_angle  =         1.9704 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       764.6837 
-E_coul   =     14690.9967 E_long   =    -19506.7360 Press    =      -427.4034 
-Volume   =     10860.6606 
-SHAKE stats (type/ave/delta) on step 362000
-  3 1.00001 1.43659e-05
-  4 109.47 0.00092371
----------------- Step   362000 ----- CPU =    969.1555 (sec) ----------------
-TotEng   =     -3381.5781 KinEng   =       652.4599 Temp     =       300.6687 
-PotEng   =     -4034.0380 E_bond   =         3.2163 E_angle  =         1.7776 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       768.8149 
-E_coul   =     14700.4352 E_long   =    -19508.2820 Press    =       214.2195 
-Volume   =     10940.4065 
-SHAKE stats (type/ave/delta) on step 363000
-  3 0.99993 4.78853e-06
-  4 109.47 0.00041515
----------------- Step   363000 ----- CPU =    971.7272 (sec) ----------------
-TotEng   =     -3372.9289 KinEng   =       641.0154 Temp     =       295.3948 
-PotEng   =     -4013.9443 E_bond   =         3.1713 E_angle  =         2.5021 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       757.1635 
-E_coul   =     14732.8334 E_long   =    -19509.6146 Press    =      -695.8320 
-Volume   =     11064.7050 
-SHAKE stats (type/ave/delta) on step 364000
-  3 1.00003 3.91033e-06
-  4 109.47 0.000347733
----------------- Step   364000 ----- CPU =    974.2755 (sec) ----------------
-TotEng   =     -3400.6908 KinEng   =       634.3943 Temp     =       292.3436 
-PotEng   =     -4035.0850 E_bond   =         3.9063 E_angle  =         2.0896 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       805.9656 
-E_coul   =     14659.3521 E_long   =    -19506.3987 Press    =      1058.8425 
-Volume   =     10675.4278 
-SHAKE stats (type/ave/delta) on step 365000
-  3 0.99993 4.33267e-06
-  4 109.47 0.000441881
----------------- Step   365000 ----- CPU =    976.8731 (sec) ----------------
-TotEng   =     -3363.8297 KinEng   =       658.5145 Temp     =       303.4588 
-PotEng   =     -4022.3442 E_bond   =         3.1649 E_angle  =         3.0241 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       695.9506 
-E_coul   =     14785.2940 E_long   =    -19509.7779 Press    =     -1264.9930 
-Volume   =     10751.7030 
-SHAKE stats (type/ave/delta) on step 366000
-  3 1.00004 5.15012e-06
-  4 109.47 0.000447063
----------------- Step   366000 ----- CPU =    979.4508 (sec) ----------------
-TotEng   =     -3369.9205 KinEng   =       663.6007 Temp     =       305.8026 
-PotEng   =     -4033.5211 E_bond   =         3.0022 E_angle  =         2.1887 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       783.7353 
-E_coul   =     14686.4931 E_long   =    -19508.9404 Press    =       602.1793 
-Volume   =     10722.9564 
-SHAKE stats (type/ave/delta) on step 367000
-  3 1.00002 3.56168e-06
-  4 109.47 0.000376289
----------------- Step   367000 ----- CPU =    981.9955 (sec) ----------------
-TotEng   =     -3336.6938 KinEng   =       638.3453 Temp     =       294.1643 
-PotEng   =     -3975.0391 E_bond   =         2.2782 E_angle  =         1.9724 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       716.3689 
-E_coul   =     14812.0105 E_long   =    -19507.6691 Press    =      -541.5133 
-Volume   =     10908.6669 
-SHAKE stats (type/ave/delta) on step 368000
-  3 1 6.72905e-06
-  4 109.47 0.000529374
----------------- Step   368000 ----- CPU =    984.5601 (sec) ----------------
-TotEng   =     -3425.1315 KinEng   =       624.3774 Temp     =       287.7276 
-PotEng   =     -4049.5089 E_bond   =         2.9321 E_angle  =         4.1465 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       802.1391 
-E_coul   =     14650.0106 E_long   =    -19508.7371 Press    =       377.4831 
-Volume   =     10724.7273 
-SHAKE stats (type/ave/delta) on step 369000
-  3 0.999903 1.63622e-05
-  4 109.47 0.00099175
----------------- Step   369000 ----- CPU =    987.1152 (sec) ----------------
-TotEng   =     -3339.6852 KinEng   =       670.9288 Temp     =       309.1796 
-PotEng   =     -4010.6141 E_bond   =         3.3482 E_angle  =         7.1464 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       777.7919 
-E_coul   =     14709.4466 E_long   =    -19508.3473 Press    =      1074.5029 
-Volume   =     10564.8194 
-SHAKE stats (type/ave/delta) on step 370000
-  3 0.999966 1.17792e-05
-  4 109.47 0.000898681
----------------- Step   370000 ----- CPU =    989.6845 (sec) ----------------
-TotEng   =     -3414.9837 KinEng   =       628.1994 Temp     =       289.4889 
-PotEng   =     -4043.1831 E_bond   =         4.4487 E_angle  =         3.6395 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       743.6887 
-E_coul   =     14713.7129 E_long   =    -19508.6728 Press    =      -480.1242 
-Volume   =     10537.2407 
-SHAKE stats (type/ave/delta) on step 371000
-  3 0.999993 1.00289e-05
-  4 109.47 0.000685718
----------------- Step   371000 ----- CPU =    992.2258 (sec) ----------------
-TotEng   =     -3357.9813 KinEng   =       654.6812 Temp     =       301.6923 
-PotEng   =     -4012.6625 E_bond   =         3.3392 E_angle  =         1.2269 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       710.1871 
-E_coul   =     14783.0784 E_long   =    -19510.4940 Press    =     -1240.2182 
-Volume   =     11330.7359 
-SHAKE stats (type/ave/delta) on step 372000
-  3 1.00008 1.17853e-05
-  4 109.47 0.00103931
----------------- Step   372000 ----- CPU =    994.8018 (sec) ----------------
-TotEng   =     -3360.9326 KinEng   =       634.2238 Temp     =       292.2650 
-PotEng   =     -3995.1564 E_bond   =         3.5787 E_angle  =         4.7088 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       761.5912 
-E_coul   =     14744.2353 E_long   =    -19509.2705 Press    =      -529.1350 
-Volume   =     11099.7512 
-SHAKE stats (type/ave/delta) on step 373000
-  3 1.00014 6.36829e-06
-  4 109.47 0.000502619
----------------- Step   373000 ----- CPU =    997.2988 (sec) ----------------
-TotEng   =     -3345.2637 KinEng   =       647.1036 Temp     =       298.2003 
-PotEng   =     -3992.3673 E_bond   =         3.5091 E_angle  =         5.5843 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       735.8434 
-E_coul   =     14771.7476 E_long   =    -19509.0517 Press    =      -425.4809 
-Volume   =     11174.3774 
-SHAKE stats (type/ave/delta) on step 374000
-  3 1.00004 3.97349e-06
-  4 109.47 0.000377166
----------------- Step   374000 ----- CPU =    999.8054 (sec) ----------------
-TotEng   =     -3364.4575 KinEng   =       660.0652 Temp     =       304.1734 
-PotEng   =     -4024.5227 E_bond   =         4.1576 E_angle  =         7.4878 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       799.9310 
-E_coul   =     14671.0020 E_long   =    -19507.1010 Press    =       163.9894 
-Volume   =     11038.0775 
-SHAKE stats (type/ave/delta) on step 375000
-  3 1.00006 1.01315e-05
-  4 109.47 0.000974761
----------------- Step   375000 ----- CPU =   1002.3190 (sec) ----------------
-TotEng   =     -3455.4955 KinEng   =       640.2772 Temp     =       295.0546 
-PotEng   =     -4095.7727 E_bond   =         5.2670 E_angle  =         3.8243 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       810.0565 
-E_coul   =     14591.2195 E_long   =    -19506.1400 Press    =       248.9245 
-Volume   =     10967.8385 
-SHAKE stats (type/ave/delta) on step 376000
-  3 1.00009 1.17528e-05
-  4 109.47 0.00093228
----------------- Step   376000 ----- CPU =   1005.1520 (sec) ----------------
-TotEng   =     -3358.7714 KinEng   =       645.0706 Temp     =       297.2635 
-PotEng   =     -4003.8420 E_bond   =         2.6458 E_angle  =         3.0180 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       821.9289 
-E_coul   =     14677.2511 E_long   =    -19508.6857 Press    =      1122.4904 
-Volume   =     10847.2536 
-SHAKE stats (type/ave/delta) on step 377000
-  3 1.00005 4.63164e-06
-  4 109.47 0.000401045
----------------- Step   377000 ----- CPU =   1007.7199 (sec) ----------------
-TotEng   =     -3439.2264 KinEng   =       609.8747 Temp     =       281.0444 
-PotEng   =     -4049.1011 E_bond   =         2.6083 E_angle  =         3.7870 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       800.0481 
-E_coul   =     14652.5336 E_long   =    -19508.0782 Press    =       689.9890 
-Volume   =     10809.9974 
-SHAKE stats (type/ave/delta) on step 378000
-  3 1.00002 1.31771e-05
-  4 109.47 0.0011699
----------------- Step   378000 ----- CPU =   1010.4010 (sec) ----------------
-TotEng   =     -3380.0145 KinEng   =       636.0353 Temp     =       293.0998 
-PotEng   =     -4016.0498 E_bond   =         1.2582 E_angle  =         2.8706 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       734.5608 
-E_coul   =     14752.4082 E_long   =    -19507.1476 Press    =       -60.7689 
-Volume   =     10708.0222 
-SHAKE stats (type/ave/delta) on step 379000
-  3 1.00017 6.31047e-06
-  4 109.47 0.000472393
----------------- Step   379000 ----- CPU =   1013.0116 (sec) ----------------
-TotEng   =     -3333.2630 KinEng   =       657.8296 Temp     =       303.1431 
-PotEng   =     -3991.0926 E_bond   =         3.1542 E_angle  =         1.9467 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       768.0057 
-E_coul   =     14738.9579 E_long   =    -19503.1571 Press    =       201.7408 
-Volume   =     10905.6406 
-SHAKE stats (type/ave/delta) on step 380000
-  3 0.999903 7.30182e-06
-  4 109.47 0.000702541
----------------- Step   380000 ----- CPU =   1015.6922 (sec) ----------------
-TotEng   =     -3361.6999 KinEng   =       647.5361 Temp     =       298.3996 
-PotEng   =     -4009.2360 E_bond   =         4.7387 E_angle  =         1.3069 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       697.1686 
-E_coul   =     14796.0698 E_long   =    -19508.5200 Press    =     -1337.3107 
-Volume   =     11139.6134 
-SHAKE stats (type/ave/delta) on step 381000
-  3 0.999967 1.25125e-05
-  4 109.47 0.00135691
----------------- Step   381000 ----- CPU =   1018.3164 (sec) ----------------
-TotEng   =     -3362.3125 KinEng   =       667.0924 Temp     =       307.4116 
-PotEng   =     -4029.4049 E_bond   =         5.2891 E_angle  =         1.4520 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       752.8856 
-E_coul   =     14718.1251 E_long   =    -19507.1567 Press    =      -772.0708 
-Volume   =     10932.8537 
-SHAKE stats (type/ave/delta) on step 382000
-  3 1.0001 4.81942e-06
-  4 109.47 0.000434641
----------------- Step   382000 ----- CPU =   1020.9307 (sec) ----------------
-TotEng   =     -3343.9463 KinEng   =       653.2256 Temp     =       301.0215 
-PotEng   =     -3997.1720 E_bond   =         3.5735 E_angle  =         1.9766 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       700.4433 
-E_coul   =     14803.9295 E_long   =    -19507.0948 Press    =      -977.4704 
-Volume   =     11076.6339 
-SHAKE stats (type/ave/delta) on step 383000
-  3 0.999973 1.26343e-05
-  4 109.47 0.00100049
----------------- Step   383000 ----- CPU =   1023.4857 (sec) ----------------
-TotEng   =     -3401.0555 KinEng   =       649.0942 Temp     =       299.1176 
-PotEng   =     -4050.1496 E_bond   =         2.4781 E_angle  =         2.0438 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       752.9791 
-E_coul   =     14700.5937 E_long   =    -19508.2443 Press    =      -787.3724 
-Volume   =     10897.6111 
-SHAKE stats (type/ave/delta) on step 384000
-  3 0.999884 9.33708e-06
-  4 109.47 0.000905019
----------------- Step   384000 ----- CPU =   1026.0819 (sec) ----------------
-TotEng   =     -3367.5337 KinEng   =       623.9762 Temp     =       287.5427 
-PotEng   =     -3991.5099 E_bond   =         3.0930 E_angle  =         1.8104 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       727.3514 
-E_coul   =     14784.3886 E_long   =    -19508.1532 Press    =      -309.9238 
-Volume   =     10841.5665 
-SHAKE stats (type/ave/delta) on step 385000
-  3 0.999985 5.34481e-06
-  4 109.47 0.000385764
----------------- Step   385000 ----- CPU =   1028.7090 (sec) ----------------
-TotEng   =     -3382.7569 KinEng   =       632.5447 Temp     =       291.4913 
-PotEng   =     -4015.3016 E_bond   =         3.3666 E_angle  =         2.2313 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       730.6150 
-E_coul   =     14756.8446 E_long   =    -19508.3591 Press    =      -617.9845 
-Volume   =     10929.9237 
-SHAKE stats (type/ave/delta) on step 386000
-  3 1 4.31006e-06
-  4 109.47 0.000450918
----------------- Step   386000 ----- CPU =   1031.3475 (sec) ----------------
-TotEng   =     -3375.2104 KinEng   =       659.1604 Temp     =       303.7564 
-PotEng   =     -4034.3708 E_bond   =         4.4082 E_angle  =         1.2412 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       812.2614 
-E_coul   =     14656.7092 E_long   =    -19508.9909 Press    =       614.9655 
-Volume   =     10813.0809 
-SHAKE stats (type/ave/delta) on step 387000
-  3 1.00007 6.14458e-06
-  4 109.47 0.000464096
----------------- Step   387000 ----- CPU =   1033.9289 (sec) ----------------
-TotEng   =     -3326.5643 KinEng   =       633.3392 Temp     =       291.8574 
-PotEng   =     -3959.9035 E_bond   =         6.9553 E_angle  =         0.9768 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       712.6823 
-E_coul   =     14824.3252 E_long   =    -19504.8430 Press    =      -314.1265 
-Volume   =     11015.5509 
-SHAKE stats (type/ave/delta) on step 388000
-  3 0.999891 3.94502e-06
-  4 109.47 0.000382851
----------------- Step   388000 ----- CPU =   1036.5430 (sec) ----------------
-TotEng   =     -3396.9629 KinEng   =       652.3130 Temp     =       300.6009 
-PotEng   =     -4049.2759 E_bond   =         6.0578 E_angle  =         1.1247 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       771.3138 
-E_coul   =     14680.7096 E_long   =    -19508.4818 Press    =      -313.2431 
-Volume   =     10765.3978 
-SHAKE stats (type/ave/delta) on step 389000
-  3 0.999926 6.66045e-06
-  4 109.47 0.00070632
----------------- Step   389000 ----- CPU =   1039.2137 (sec) ----------------
-TotEng   =     -3425.8449 KinEng   =       625.1065 Temp     =       288.0635 
-PotEng   =     -4050.9513 E_bond   =         2.8047 E_angle  =         2.7248 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       752.7394 
-E_coul   =     14700.0467 E_long   =    -19509.2670 Press    =      -398.0311 
-Volume   =     10969.2412 
-SHAKE stats (type/ave/delta) on step 390000
-  3 1 6.57124e-06
-  4 109.47 0.000604862
----------------- Step   390000 ----- CPU =   1041.8695 (sec) ----------------
-TotEng   =     -3351.5306 KinEng   =       638.3264 Temp     =       294.1556 
-PotEng   =     -3989.8570 E_bond   =         2.8779 E_angle  =         1.0679 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       722.4076 
-E_coul   =     14793.2575 E_long   =    -19509.4679 Press    =      -499.4264 
-Volume   =     10799.7298 
-SHAKE stats (type/ave/delta) on step 391000
-  3 1.00007 7.52044e-06
-  4 109.47 0.000632495
----------------- Step   391000 ----- CPU =   1044.5508 (sec) ----------------
-TotEng   =     -3376.6203 KinEng   =       643.9184 Temp     =       296.7325 
-PotEng   =     -4020.5387 E_bond   =         2.4830 E_angle  =         3.4217 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       731.6150 
-E_coul   =     14749.9137 E_long   =    -19507.9720 Press    =      -241.6558 
-Volume   =     10607.3683 
-SHAKE stats (type/ave/delta) on step 392000
-  3 0.999915 7.34516e-06
-  4 109.47 0.000670823
----------------- Step   392000 ----- CPU =   1047.1078 (sec) ----------------
-TotEng   =     -3380.2955 KinEng   =       641.7634 Temp     =       295.7395 
-PotEng   =     -4022.0589 E_bond   =         2.3746 E_angle  =         4.2499 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       740.2563 
-E_coul   =     14737.2064 E_long   =    -19506.1461 Press    =      -344.2895 
-Volume   =     10850.7305 
-SHAKE stats (type/ave/delta) on step 393000
-  3 0.999995 7.3805e-06
-  4 109.47 0.000546537
----------------- Step   393000 ----- CPU =   1049.7068 (sec) ----------------
-TotEng   =     -3352.1645 KinEng   =       662.9922 Temp     =       305.5222 
-PotEng   =     -4015.1566 E_bond   =         4.3748 E_angle  =         4.2316 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       728.3791 
-E_coul   =     14757.1007 E_long   =    -19509.2429 Press    =     -1130.3265 
-Volume   =     10961.2253 
-SHAKE stats (type/ave/delta) on step 394000
-  3 1.00003 6.04508e-06
-  4 109.47 0.000743296
----------------- Step   394000 ----- CPU =   1052.2435 (sec) ----------------
-TotEng   =     -3362.7405 KinEng   =       657.0347 Temp     =       302.7768 
-PotEng   =     -4019.7753 E_bond   =         4.5507 E_angle  =         2.4826 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       826.2504 
-E_coul   =     14655.0570 E_long   =    -19508.1159 Press    =      1953.6362 
-Volume   =     10784.2703 
-SHAKE stats (type/ave/delta) on step 395000
-  3 1.0001 1.29545e-05
-  4 109.47 0.000920769
----------------- Step   395000 ----- CPU =   1054.8426 (sec) ----------------
-TotEng   =     -3379.9440 KinEng   =       629.3073 Temp     =       289.9994 
-PotEng   =     -4009.2513 E_bond   =         5.6514 E_angle  =         2.7459 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       793.3767 
-E_coul   =     14698.8740 E_long   =    -19509.8993 Press    =       387.3561 
-Volume   =     10778.9379 
-SHAKE stats (type/ave/delta) on step 396000
-  3 1.00014 1.31186e-05
-  4 109.47 0.00112652
----------------- Step   396000 ----- CPU =   1057.3951 (sec) ----------------
-TotEng   =     -3370.5216 KinEng   =       648.8490 Temp     =       299.0047 
-PotEng   =     -4019.3706 E_bond   =         5.1076 E_angle  =         1.2824 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       775.2790 
-E_coul   =     14706.4839 E_long   =    -19507.5235 Press    =       557.7900 
-Volume   =     10907.3251 
-SHAKE stats (type/ave/delta) on step 397000
-  3 0.999979 3.67711e-06
-  4 109.47 0.000372629
----------------- Step   397000 ----- CPU =   1059.9597 (sec) ----------------
-TotEng   =     -3368.0187 KinEng   =       642.4440 Temp     =       296.0531 
-PotEng   =     -4010.4627 E_bond   =         3.9338 E_angle  =         2.9538 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       748.8549 
-E_coul   =     14742.9600 E_long   =    -19509.1653 Press    =      -919.9880 
-Volume   =     11152.4226 
-SHAKE stats (type/ave/delta) on step 398000
-  3 1.00005 8.94976e-06
-  4 109.47 0.000813966
----------------- Step   398000 ----- CPU =   1062.5070 (sec) ----------------
-TotEng   =     -3395.1645 KinEng   =       656.8097 Temp     =       302.6731 
-PotEng   =     -4051.9742 E_bond   =         3.9114 E_angle  =         2.6179 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       757.7432 
-E_coul   =     14695.8041 E_long   =    -19512.0509 Press    =      -420.7161 
-Volume   =     10998.1658 
-SHAKE stats (type/ave/delta) on step 399000
-  3 0.999907 4.23691e-06
-  4 109.47 0.000384345
----------------- Step   399000 ----- CPU =   1065.1058 (sec) ----------------
-TotEng   =     -3369.4821 KinEng   =       650.9081 Temp     =       299.9535 
-PotEng   =     -4020.3901 E_bond   =         0.8877 E_angle  =         3.0997 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       778.6137 
-E_coul   =     14706.5607 E_long   =    -19509.5519 Press    =       274.7643 
-Volume   =     10866.8627 
-SHAKE stats (type/ave/delta) on step 400000
-  3 0.999916 6.39943e-06
-  4 109.47 0.000661806
----------------- Step   400000 ----- CPU =   1067.6995 (sec) ----------------
-TotEng   =     -3403.7843 KinEng   =       646.1081 Temp     =       297.7416 
-PotEng   =     -4049.8924 E_bond   =         2.0387 E_angle  =         2.6060 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       835.7884 
-E_coul   =     14617.2510 E_long   =    -19507.5767 Press    =      1035.4016 
-Volume   =     10826.4961 
-SHAKE stats (type/ave/delta) on step 401000
-  3 0.999996 4.00417e-06
-  4 109.47 0.000387707
----------------- Step   401000 ----- CPU =   1070.5609 (sec) ----------------
-TotEng   =     -3323.4917 KinEng   =       656.8506 Temp     =       302.6920 
-PotEng   =     -3980.3424 E_bond   =         3.7437 E_angle  =         2.2803 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       739.3544 
-E_coul   =     14781.9371 E_long   =    -19507.6579 Press    =       482.6033 
-Volume   =     10730.8481 
-SHAKE stats (type/ave/delta) on step 402000
-  3 1.00014 1.03935e-05
-  4 109.47 0.00081088
----------------- Step   402000 ----- CPU =   1073.3578 (sec) ----------------
-TotEng   =     -3418.7614 KinEng   =       615.8915 Temp     =       283.8171 
-PotEng   =     -4034.6529 E_bond   =         5.6155 E_angle  =         1.2860 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       745.0741 
-E_coul   =     14724.5393 E_long   =    -19511.1678 Press    =      -732.6821 
-Volume   =     10705.3368 
-SHAKE stats (type/ave/delta) on step 403000
-  3 0.999986 4.28106e-06
-  4 109.47 0.000383002
----------------- Step   403000 ----- CPU =   1076.0713 (sec) ----------------
-TotEng   =     -3345.6000 KinEng   =       673.3722 Temp     =       310.3055 
-PotEng   =     -4018.9722 E_bond   =         5.2804 E_angle  =         2.4108 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       696.7218 
-E_coul   =     14785.6657 E_long   =    -19509.0509 Press    =      -838.2862 
-Volume   =     10868.6407 
-SHAKE stats (type/ave/delta) on step 404000
-  3 0.999815 8.05549e-06
-  4 109.47 0.000608589
----------------- Step   404000 ----- CPU =   1078.7750 (sec) ----------------
-TotEng   =     -3339.8238 KinEng   =       633.4131 Temp     =       291.8914 
-PotEng   =     -3973.2368 E_bond   =         3.6209 E_angle  =         2.3842 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       747.6844 
-E_coul   =     14778.9903 E_long   =    -19505.9167 Press    =        76.1066 
-Volume   =     10850.7571 
-SHAKE stats (type/ave/delta) on step 405000
-  3 0.999959 1.41893e-05
-  4 109.47 0.000768116
----------------- Step   405000 ----- CPU =   1081.4676 (sec) ----------------
-TotEng   =     -3406.9430 KinEng   =       634.2492 Temp     =       292.2767 
-PotEng   =     -4041.1921 E_bond   =         0.6944 E_angle  =         2.8051 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       750.1982 
-E_coul   =     14715.7598 E_long   =    -19510.6498 Press    =       164.2513 
-Volume   =     10741.8933 
-SHAKE stats (type/ave/delta) on step 406000
-  3 0.999897 5.5785e-06
-  4 109.47 0.000519241
----------------- Step   406000 ----- CPU =   1084.1737 (sec) ----------------
-TotEng   =     -3373.0377 KinEng   =       625.6883 Temp     =       288.3317 
-PotEng   =     -3998.7260 E_bond   =         1.8429 E_angle  =         2.2547 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       734.5103 
-E_coul   =     14768.2323 E_long   =    -19505.5661 Press    =       -31.8832 
-Volume   =     10809.9889 
-SHAKE stats (type/ave/delta) on step 407000
-  3 1.00002 7.39445e-06
-  4 109.47 0.000503582
----------------- Step   407000 ----- CPU =   1086.8821 (sec) ----------------
-TotEng   =     -3336.8446 KinEng   =       636.6240 Temp     =       293.3711 
-PotEng   =     -3973.4686 E_bond   =         3.6282 E_angle  =         4.7649 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       726.6134 
-E_coul   =     14799.6537 E_long   =    -19508.1288 Press    =      -273.0151 
-Volume   =     10692.9729 
-SHAKE stats (type/ave/delta) on step 408000
-  3 1 7.27384e-06
-  4 109.47 0.000688476
----------------- Step   408000 ----- CPU =   1089.5819 (sec) ----------------
-TotEng   =     -3365.0627 KinEng   =       670.6307 Temp     =       309.0422 
-PotEng   =     -4035.6935 E_bond   =         4.0841 E_angle  =         1.9285 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       776.0976 
-E_coul   =     14691.3702 E_long   =    -19509.1739 Press    =       618.5008 
-Volume   =     10810.9055 
-SHAKE stats (type/ave/delta) on step 409000
-  3 1 6.8876e-06
-  4 109.47 0.000542028
----------------- Step   409000 ----- CPU =   1092.2631 (sec) ----------------
-TotEng   =     -3343.7052 KinEng   =       658.6229 Temp     =       303.5087 
-PotEng   =     -4002.3281 E_bond   =         6.0626 E_angle  =         1.5664 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       764.6062 
-E_coul   =     14728.9698 E_long   =    -19503.5330 Press    =      -288.9445 
-Volume   =     10922.3598 
-SHAKE stats (type/ave/delta) on step 410000
-  3 0.999966 1.23047e-05
-  4 109.47 0.0007886
----------------- Step   410000 ----- CPU =   1094.9528 (sec) ----------------
-TotEng   =     -3336.6004 KinEng   =       653.8788 Temp     =       301.3225 
-PotEng   =     -3990.4792 E_bond   =         5.9459 E_angle  =         3.3808 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       730.3828 
-E_coul   =     14778.6122 E_long   =    -19508.8010 Press    =       150.5387 
-Volume   =     10964.3636 
-SHAKE stats (type/ave/delta) on step 411000
-  3 1.00006 6.01595e-06
-  4 109.47 0.000590077
----------------- Step   411000 ----- CPU =   1097.5851 (sec) ----------------
-TotEng   =     -3371.1007 KinEng   =       627.7105 Temp     =       289.2635 
-PotEng   =     -3998.8112 E_bond   =         4.8880 E_angle  =         1.7014 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       726.4590 
-E_coul   =     14774.2421 E_long   =    -19506.1017 Press    =      -683.1218 
-Volume   =     11010.6491 
-SHAKE stats (type/ave/delta) on step 412000
-  3 0.999979 6.07867e-06
-  4 109.47 0.000622495
----------------- Step   412000 ----- CPU =   1100.2369 (sec) ----------------
-TotEng   =     -3381.1622 KinEng   =       653.1042 Temp     =       300.9656 
-PotEng   =     -4034.2664 E_bond   =         1.6373 E_angle  =         2.8325 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       831.8333 
-E_coul   =     14635.8730 E_long   =    -19506.4426 Press    =      1737.6069 
-Volume   =     10601.5614 
-SHAKE stats (type/ave/delta) on step 413000
-  3 1.00004 8.45959e-06
-  4 109.47 0.000644317
----------------- Step   413000 ----- CPU =   1102.9043 (sec) ----------------
-TotEng   =     -3360.5808 KinEng   =       649.8808 Temp     =       299.4801 
-PotEng   =     -4010.4616 E_bond   =         2.7699 E_angle  =         2.6136 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       788.4187 
-E_coul   =     14704.3750 E_long   =    -19508.6388 Press    =       691.8739 
-Volume   =     10892.8597 
-SHAKE stats (type/ave/delta) on step 414000
-  3 0.999925 3.63449e-06
-  4 109.47 0.000365408
----------------- Step   414000 ----- CPU =   1105.6294 (sec) ----------------
-TotEng   =     -3405.0232 KinEng   =       660.3709 Temp     =       304.3142 
-PotEng   =     -4065.3940 E_bond   =         3.9291 E_angle  =         1.9667 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       791.2458 
-E_coul   =     14647.7864 E_long   =    -19510.3220 Press    =       389.0091 
-Volume   =     10609.2427 
-SHAKE stats (type/ave/delta) on step 415000
-  3 0.999941 7.63417e-06
-  4 109.47 0.000554232
----------------- Step   415000 ----- CPU =   1108.2808 (sec) ----------------
-TotEng   =     -3396.7069 KinEng   =       668.1112 Temp     =       307.8811 
-PotEng   =     -4064.8181 E_bond   =         7.2183 E_angle  =         2.0072 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       841.9553 
-E_coul   =     14593.8319 E_long   =    -19509.8309 Press    =      1824.0080 
-Volume   =     10835.8399 
-SHAKE stats (type/ave/delta) on step 416000
-  3 0.999976 4.50876e-06
-  4 109.47 0.000469739
----------------- Step   416000 ----- CPU =   1110.8928 (sec) ----------------
-TotEng   =     -3448.8706 KinEng   =       642.1725 Temp     =       295.9280 
-PotEng   =     -4091.0430 E_bond   =         5.0939 E_angle  =         2.8546 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       793.0407 
-E_coul   =     14618.6046 E_long   =    -19510.6368 Press    =      -264.9218 
-Volume   =     10744.8983 
-SHAKE stats (type/ave/delta) on step 417000
-  3 0.999975 1.24412e-05
-  4 109.47 0.00138588
----------------- Step   417000 ----- CPU =   1113.5775 (sec) ----------------
-TotEng   =     -3314.7450 KinEng   =       668.2606 Temp     =       307.9500 
-PotEng   =     -3983.0056 E_bond   =         6.9100 E_angle  =         3.1823 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       735.8534 
-E_coul   =     14781.1434 E_long   =    -19510.0945 Press    =       200.1881 
-Volume   =     10656.5984 
-SHAKE stats (type/ave/delta) on step 418000
-  3 1.00004 6.27036e-06
-  4 109.47 0.000546045
----------------- Step   418000 ----- CPU =   1116.2571 (sec) ----------------
-TotEng   =     -3377.2734 KinEng   =       641.8714 Temp     =       295.7892 
-PotEng   =     -4019.1448 E_bond   =         3.3227 E_angle  =         2.9103 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       765.4650 
-E_coul   =     14717.4999 E_long   =    -19508.3426 Press    =      -157.0478 
-Volume   =     10765.5728 
-SHAKE stats (type/ave/delta) on step 419000
-  3 0.999895 7.09675e-06
-  4 109.47 0.000565591
----------------- Step   419000 ----- CPU =   1118.9649 (sec) ----------------
-TotEng   =     -3339.4686 KinEng   =       639.3233 Temp     =       294.6150 
-PotEng   =     -3978.7919 E_bond   =         0.6614 E_angle  =         2.8328 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       731.0712 
-E_coul   =     14795.7064 E_long   =    -19509.0637 Press    =      -588.7726 
-Volume   =     11117.6912 
-SHAKE stats (type/ave/delta) on step 420000
-  3 1.00013 6.71606e-06
-  4 109.47 0.000548913
----------------- Step   420000 ----- CPU =   1121.5850 (sec) ----------------
-TotEng   =     -3422.0448 KinEng   =       625.8521 Temp     =       288.4071 
-PotEng   =     -4047.8968 E_bond   =         2.3273 E_angle  =         3.8454 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       812.9892 
-E_coul   =     14641.7614 E_long   =    -19508.8202 Press    =       931.4746 
-Volume   =     10694.9781 
-SHAKE stats (type/ave/delta) on step 421000
-  3 0.999881 1.09938e-05
-  4 109.47 0.000972478
----------------- Step   421000 ----- CPU =   1124.2552 (sec) ----------------
-TotEng   =     -3380.8967 KinEng   =       623.0787 Temp     =       287.1291 
-PotEng   =     -4003.9754 E_bond   =         4.7239 E_angle  =         1.2051 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       745.8153 
-E_coul   =     14754.7562 E_long   =    -19510.4759 Press    =        -5.8255 
-Volume   =     10625.9884 
-SHAKE stats (type/ave/delta) on step 422000
-  3 0.999992 9.45715e-06
-  4 109.47 0.000615868
----------------- Step   422000 ----- CPU =   1126.9010 (sec) ----------------
-TotEng   =     -3386.9283 KinEng   =       665.8355 Temp     =       306.8324 
-PotEng   =     -4052.7638 E_bond   =         4.2914 E_angle  =         2.1244 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       783.3724 
-E_coul   =     14667.8033 E_long   =    -19510.3553 Press    =       353.4592 
-Volume   =     11005.7396 
-SHAKE stats (type/ave/delta) on step 423000
-  3 0.999934 1.35505e-05
-  4 109.47 0.00144761
----------------- Step   423000 ----- CPU =   1129.5232 (sec) ----------------
-TotEng   =     -3353.0504 KinEng   =       674.7544 Temp     =       310.9425 
-PotEng   =     -4027.8049 E_bond   =         4.3811 E_angle  =         1.8145 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       724.5339 
-E_coul   =     14750.1656 E_long   =    -19508.6999 Press    =     -1135.9414 
-Volume   =     10852.8783 
-SHAKE stats (type/ave/delta) on step 424000
-  3 1.00006 8.24722e-06
-  4 109.47 0.000909023
----------------- Step   424000 ----- CPU =   1132.1827 (sec) ----------------
-TotEng   =     -3276.7281 KinEng   =       666.2254 Temp     =       307.0121 
-PotEng   =     -3942.9535 E_bond   =         3.5978 E_angle  =         2.7744 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       826.4777 
-E_coul   =     14731.4133 E_long   =    -19507.2167 Press    =      2294.8147 
-Volume   =     10808.3368 
-SHAKE stats (type/ave/delta) on step 425000
-  3 0.999871 7.47834e-06
-  4 109.47 0.000634826
----------------- Step   425000 ----- CPU =   1135.0247 (sec) ----------------
-TotEng   =     -3403.0387 KinEng   =       655.2751 Temp     =       301.9659 
-PotEng   =     -4058.3138 E_bond   =         5.0274 E_angle  =         6.4340 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       771.9622 
-E_coul   =     14668.1198 E_long   =    -19509.8572 Press    =      -648.6759 
-Volume   =     10999.0266 
-SHAKE stats (type/ave/delta) on step 426000
-  3 1.00005 6.50418e-06
-  4 109.47 0.000694269
----------------- Step   426000 ----- CPU =   1137.5948 (sec) ----------------
-TotEng   =     -3376.8880 KinEng   =       621.1692 Temp     =       286.2492 
-PotEng   =     -3998.0572 E_bond   =         2.2200 E_angle  =         9.3266 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       782.4963 
-E_coul   =     14717.7776 E_long   =    -19509.8777 Press    =       297.2749 
-Volume   =     11050.1021 
-SHAKE stats (type/ave/delta) on step 427000
-  3 0.999975 4.65072e-06
-  4 109.47 0.000482406
----------------- Step   427000 ----- CPU =   1140.1567 (sec) ----------------
-TotEng   =     -3345.2241 KinEng   =       645.5076 Temp     =       297.4649 
-PotEng   =     -3990.7317 E_bond   =         3.4049 E_angle  =         7.0551 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       692.2481 
-E_coul   =     14814.5402 E_long   =    -19507.9800 Press    =     -1560.3431 
-Volume   =     10884.7233 
-SHAKE stats (type/ave/delta) on step 428000
-  3 0.999905 9.37712e-06
-  4 109.47 0.000779401
----------------- Step   428000 ----- CPU =   1142.7467 (sec) ----------------
-TotEng   =     -3411.2455 KinEng   =       617.7244 Temp     =       284.6617 
-PotEng   =     -4028.9699 E_bond   =         2.4731 E_angle  =         5.6243 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       808.3966 
-E_coul   =     14660.0621 E_long   =    -19505.5260 Press    =      1037.9296 
-Volume   =     10769.6168 
-SHAKE stats (type/ave/delta) on step 429000
-  3 1.00002 4.35493e-06
-  4 109.47 0.000492998
----------------- Step   429000 ----- CPU =   1145.3514 (sec) ----------------
-TotEng   =     -3410.5573 KinEng   =       625.7488 Temp     =       288.3595 
-PotEng   =     -4036.3060 E_bond   =         1.9100 E_angle  =         3.3097 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       786.5838 
-E_coul   =     14681.4103 E_long   =    -19509.5198 Press    =       233.1315 
-Volume   =     10787.0948 
-SHAKE stats (type/ave/delta) on step 430000
-  3 1.00002 5.03175e-06
-  4 109.47 0.000735329
----------------- Step   430000 ----- CPU =   1147.9505 (sec) ----------------
-TotEng   =     -3326.9481 KinEng   =       633.2706 Temp     =       291.8258 
-PotEng   =     -3960.2187 E_bond   =         3.8705 E_angle  =         2.2422 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       757.3334 
-E_coul   =     14784.0250 E_long   =    -19507.6898 Press    =       453.2099 
-Volume   =     10973.3286 
-SHAKE stats (type/ave/delta) on step 431000
-  3 0.999912 7.73011e-06
-  4 109.47 0.00105067
----------------- Step   431000 ----- CPU =   1150.5396 (sec) ----------------
-TotEng   =     -3393.9911 KinEng   =       632.9199 Temp     =       291.6642 
-PotEng   =     -4026.9110 E_bond   =         2.3906 E_angle  =         3.9520 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       727.7485 
-E_coul   =     14748.7865 E_long   =    -19509.7885 Press    =      -720.0966 
-Volume   =     10832.5341 
-SHAKE stats (type/ave/delta) on step 432000
-  3 1.00002 4.75915e-06
-  4 109.47 0.000383625
----------------- Step   432000 ----- CPU =   1153.1347 (sec) ----------------
-TotEng   =     -3357.2768 KinEng   =       671.2754 Temp     =       309.3393 
-PotEng   =     -4028.5522 E_bond   =         2.7818 E_angle  =         2.7326 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       752.5011 
-E_coul   =     14723.4929 E_long   =    -19510.0605 Press    =      -664.7615 
-Volume   =     10913.8428 
-SHAKE stats (type/ave/delta) on step 433000
-  3 0.99998 3.96332e-06
-  4 109.47 0.000388129
----------------- Step   433000 ----- CPU =   1155.7510 (sec) ----------------
-TotEng   =     -3391.0599 KinEng   =       656.6844 Temp     =       302.6154 
-PotEng   =     -4047.7442 E_bond   =         3.9311 E_angle  =         0.8466 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       734.0696 
-E_coul   =     14722.7374 E_long   =    -19509.3289 Press    =      -316.7703 
-Volume   =     10788.2239 
-SHAKE stats (type/ave/delta) on step 434000
-  3 0.999884 7.52891e-06
-  4 109.47 0.00078857
----------------- Step   434000 ----- CPU =   1158.4304 (sec) ----------------
-TotEng   =     -3420.4993 KinEng   =       628.6819 Temp     =       289.7112 
-PotEng   =     -4049.1812 E_bond   =         4.0088 E_angle  =         1.8901 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       806.6287 
-E_coul   =     14644.6767 E_long   =    -19506.3854 Press    =       513.7593 
-Volume   =     10717.0801 
-SHAKE stats (type/ave/delta) on step 435000
-  3 0.999991 4.37531e-06
-  4 109.47 0.000407868
----------------- Step   435000 ----- CPU =   1161.0720 (sec) ----------------
-TotEng   =     -3343.4409 KinEng   =       659.2367 Temp     =       303.7915 
-PotEng   =     -4002.6775 E_bond   =         3.8343 E_angle  =         3.9217 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       741.2942 
-E_coul   =     14755.8351 E_long   =    -19507.5628 Press    =       135.6822 
-Volume   =     10800.4641 
-SHAKE stats (type/ave/delta) on step 436000
-  3 0.99998 7.41677e-06
-  4 109.47 0.000648575
----------------- Step   436000 ----- CPU =   1163.7885 (sec) ----------------
-TotEng   =     -3393.3334 KinEng   =       649.5534 Temp     =       299.3293 
-PotEng   =     -4042.8868 E_bond   =         1.5864 E_angle  =         2.8451 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       753.3725 
-E_coul   =     14706.0554 E_long   =    -19506.7462 Press    =      -595.2038 
-Volume   =     10909.6782 
-SHAKE stats (type/ave/delta) on step 437000
-  3 1.0001 6.21804e-06
-  4 109.47 0.000628335
----------------- Step   437000 ----- CPU =   1166.4920 (sec) ----------------
-TotEng   =     -3368.4407 KinEng   =       662.9503 Temp     =       305.5029 
-PotEng   =     -4031.3910 E_bond   =         1.7753 E_angle  =         2.7252 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       799.1198 
-E_coul   =     14675.0353 E_long   =    -19510.0466 Press    =       671.0490 
-Volume   =     10902.9476 
-SHAKE stats (type/ave/delta) on step 438000
-  3 0.999954 6.23169e-06
-  4 109.47 0.000521608
----------------- Step   438000 ----- CPU =   1169.1024 (sec) ----------------
-TotEng   =     -3422.3093 KinEng   =       644.5662 Temp     =       297.0310 
-PotEng   =     -4066.8755 E_bond   =         2.5869 E_angle  =         4.2255 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       781.4869 
-E_coul   =     14653.4665 E_long   =    -19508.6413 Press    =        48.4313 
-Volume   =     10833.8235 
-SHAKE stats (type/ave/delta) on step 439000
-  3 0.999974 7.71028e-06
-  4 109.47 0.000661128
----------------- Step   439000 ----- CPU =   1171.6675 (sec) ----------------
-TotEng   =     -3363.5028 KinEng   =       682.7579 Temp     =       314.6306 
-PotEng   =     -4046.2606 E_bond   =         2.9017 E_angle  =         3.4205 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       782.0175 
-E_coul   =     14673.3065 E_long   =    -19507.9068 Press    =       574.8279 
-Volume   =     10609.1844 
-SHAKE stats (type/ave/delta) on step 440000
-  3 1.00013 9.14324e-06
-  4 109.47 0.000833595
----------------- Step   440000 ----- CPU =   1174.2447 (sec) ----------------
-TotEng   =     -3359.4125 KinEng   =       639.6679 Temp     =       294.7738 
-PotEng   =     -3999.0804 E_bond   =         5.1533 E_angle  =         2.8249 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       739.4968 
-E_coul   =     14762.1431 E_long   =    -19508.6985 Press    =       167.1605 
-Volume   =     10795.4944 
-SHAKE stats (type/ave/delta) on step 441000
-  3 0.999997 8.82879e-06
-  4 109.47 0.000851426
----------------- Step   441000 ----- CPU =   1176.8221 (sec) ----------------
-TotEng   =     -3360.9946 KinEng   =       659.8642 Temp     =       304.0807 
-PotEng   =     -4020.8588 E_bond   =         6.0992 E_angle  =         3.3879 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       747.1537 
-E_coul   =     14731.3368 E_long   =    -19508.8365 Press    =      -394.0623 
-Volume   =     10670.9398 
-SHAKE stats (type/ave/delta) on step 442000
-  3 0.999989 5.52057e-06
-  4 109.47 0.000655603
----------------- Step   442000 ----- CPU =   1179.4388 (sec) ----------------
-TotEng   =     -3434.1852 KinEng   =       574.3932 Temp     =       264.6937 
-PotEng   =     -4008.5783 E_bond   =         2.6734 E_angle  =         1.7864 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       766.5327 
-E_coul   =     14727.2447 E_long   =    -19506.8156 Press    =        99.6604 
-Volume   =     10929.7644 
-SHAKE stats (type/ave/delta) on step 443000
-  3 0.999973 1.07161e-05
-  4 109.47 0.00108951
----------------- Step   443000 ----- CPU =   1182.0084 (sec) ----------------
-TotEng   =     -3368.1072 KinEng   =       668.3591 Temp     =       307.9954 
-PotEng   =     -4036.4663 E_bond   =         6.0838 E_angle  =         2.5715 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       771.5207 
-E_coul   =     14692.1222 E_long   =    -19508.7645 Press    =      -175.2031 
-Volume   =     10687.0499 
-SHAKE stats (type/ave/delta) on step 444000
-  3 1.00008 4.09538e-06
-  4 109.47 0.000366983
----------------- Step   444000 ----- CPU =   1184.6179 (sec) ----------------
-TotEng   =     -3338.0767 KinEng   =       678.4376 Temp     =       312.6398 
-PotEng   =     -4016.5143 E_bond   =         1.1873 E_angle  =         7.3208 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       741.7713 
-E_coul   =     14741.9635 E_long   =    -19508.7572 Press    =       236.6935 
-Volume   =     10669.3919 
-SHAKE stats (type/ave/delta) on step 445000
-  3 1.00007 6.04921e-06
-  4 109.47 0.000520803
----------------- Step   445000 ----- CPU =   1187.1998 (sec) ----------------
-TotEng   =     -3394.8578 KinEng   =       662.7321 Temp     =       305.4023 
-PotEng   =     -4057.5899 E_bond   =         3.3680 E_angle  =         3.5416 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       848.3641 
-E_coul   =     14595.2394 E_long   =    -19508.1030 Press    =      2394.4325 
-Volume   =     10483.2852 
-SHAKE stats (type/ave/delta) on step 446000
-  3 0.999964 6.17516e-06
-  4 109.47 0.000544415
----------------- Step   446000 ----- CPU =   1189.7801 (sec) ----------------
-TotEng   =     -3312.3317 KinEng   =       660.8393 Temp     =       304.5301 
-PotEng   =     -3973.1710 E_bond   =         4.8378 E_angle  =         2.9546 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       766.4027 
-E_coul   =     14761.8853 E_long   =    -19509.2514 Press    =       597.8576 
-Volume   =     10713.6115 
-SHAKE stats (type/ave/delta) on step 447000
-  3 0.999965 1.22112e-05
-  4 109.47 0.00104691
----------------- Step   447000 ----- CPU =   1192.3935 (sec) ----------------
-TotEng   =     -3388.5035 KinEng   =       640.6576 Temp     =       295.2299 
-PotEng   =     -4029.1611 E_bond   =         3.1321 E_angle  =         3.2907 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       752.4924 
-E_coul   =     14719.2733 E_long   =    -19507.3496 Press    =       171.2672 
-Volume   =     10733.9369 
-SHAKE stats (type/ave/delta) on step 448000
-  3 0.999953 3.80922e-06
-  4 109.47 0.0003722
----------------- Step   448000 ----- CPU =   1195.1411 (sec) ----------------
-TotEng   =     -3304.5898 KinEng   =       677.7807 Temp     =       312.3371 
-PotEng   =     -3982.3705 E_bond   =         3.5768 E_angle  =         4.1741 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       808.4712 
-E_coul   =     14711.0846 E_long   =    -19509.6772 Press    =      1202.5032 
-Volume   =     10769.6499 
-SHAKE stats (type/ave/delta) on step 449000
-  3 1.00002 5.68394e-06
-  4 109.47 0.000666657
----------------- Step   449000 ----- CPU =   1197.7149 (sec) ----------------
-TotEng   =     -3351.6552 KinEng   =       682.8836 Temp     =       314.6886 
-PotEng   =     -4034.5388 E_bond   =         2.6298 E_angle  =         4.0702 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       758.1448 
-E_coul   =     14707.0164 E_long   =    -19506.4000 Press    =        42.1253 
-Volume   =     10790.5750 
-SHAKE stats (type/ave/delta) on step 450000
-  3 0.999935 5.85216e-06
-  4 109.47 0.00051581
----------------- Step   450000 ----- CPU =   1200.2714 (sec) ----------------
-TotEng   =     -3346.5761 KinEng   =       635.1815 Temp     =       292.7064 
-PotEng   =     -3981.7576 E_bond   =         1.5659 E_angle  =         2.6394 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       725.8920 
-E_coul   =     14797.3445 E_long   =    -19509.1993 Press    =      -358.4368 
-Volume   =     10600.6248 
-SHAKE stats (type/ave/delta) on step 451000
-  3 1.00008 8.06285e-06
-  4 109.47 0.000574584
----------------- Step   451000 ----- CPU =   1202.9237 (sec) ----------------
-TotEng   =     -3371.7193 KinEng   =       607.2258 Temp     =       279.8237 
-PotEng   =     -3978.9451 E_bond   =         3.4787 E_angle  =         1.6069 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       683.4071 
-E_coul   =     14842.7263 E_long   =    -19510.1641 Press    =     -1566.2612 
-Volume   =     11063.7919 
-SHAKE stats (type/ave/delta) on step 452000
-  3 1.00001 7.45958e-06
-  4 109.47 0.000774978
----------------- Step   452000 ----- CPU =   1205.4717 (sec) ----------------
-TotEng   =     -3373.3618 KinEng   =       653.2521 Temp     =       301.0337 
-PotEng   =     -4026.6138 E_bond   =         2.6001 E_angle  =         1.9094 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       778.2191 
-E_coul   =     14699.1835 E_long   =    -19508.5259 Press    =       721.4512 
-Volume   =     10738.3271 
-SHAKE stats (type/ave/delta) on step 453000
-  3 0.999973 6.99775e-06
-  4 109.47 0.000629462
----------------- Step   453000 ----- CPU =   1208.1160 (sec) ----------------
-TotEng   =     -3301.4791 KinEng   =       654.2718 Temp     =       301.5036 
-PotEng   =     -3955.7509 E_bond   =         3.1401 E_angle  =         3.2467 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       719.0930 
-E_coul   =     14825.5877 E_long   =    -19506.8184 Press    =      -594.2126 
-Volume   =     10778.8821 
-SHAKE stats (type/ave/delta) on step 454000
-  3 1.00014 1.67084e-05
-  4 109.47 0.00107924
----------------- Step   454000 ----- CPU =   1210.7762 (sec) ----------------
-TotEng   =     -3408.5753 KinEng   =       654.5625 Temp     =       301.6376 
-PotEng   =     -4063.1378 E_bond   =         2.7562 E_angle  =         5.3409 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       819.7150 
-E_coul   =     14617.7776 E_long   =    -19508.7275 Press    =      1137.0277 
-Volume   =     10667.0502 
-SHAKE stats (type/ave/delta) on step 455000
-  3 0.999936 4.26782e-06
-  4 109.47 0.000457221
----------------- Step   455000 ----- CPU =   1213.3801 (sec) ----------------
-TotEng   =     -3293.0385 KinEng   =       665.4206 Temp     =       306.6412 
-PotEng   =     -3958.4591 E_bond   =         3.6129 E_angle  =         3.6523 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       804.5341 
-E_coul   =     14739.1922 E_long   =    -19509.4507 Press    =      1100.1776 
-Volume   =     10788.7151 
-SHAKE stats (type/ave/delta) on step 456000
-  3 1.00001 4.98852e-06
-  4 109.47 0.00042391
----------------- Step   456000 ----- CPU =   1215.9952 (sec) ----------------
-TotEng   =     -3316.1566 KinEng   =       637.2344 Temp     =       293.6524 
-PotEng   =     -3953.3911 E_bond   =         6.3166 E_angle  =         4.3273 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       727.3160 
-E_coul   =     14816.7815 E_long   =    -19508.1324 Press    =       -70.4402 
-Volume   =     10889.4414 
-SHAKE stats (type/ave/delta) on step 457000
-  3 0.999923 3.86599e-06
-  4 109.47 0.00049948
----------------- Step   457000 ----- CPU =   1218.6229 (sec) ----------------
-TotEng   =     -3405.5259 KinEng   =       645.3856 Temp     =       297.4086 
-PotEng   =     -4050.9114 E_bond   =         1.7684 E_angle  =         3.2976 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       784.5936 
-E_coul   =     14667.8083 E_long   =    -19508.3794 Press    =      -130.1648 
-Volume   =     10961.9958 
-SHAKE stats (type/ave/delta) on step 458000
-  3 0.999902 6.61602e-06
-  4 109.47 0.000549134
----------------- Step   458000 ----- CPU =   1221.2070 (sec) ----------------
-TotEng   =     -3375.8525 KinEng   =       665.2325 Temp     =       306.5545 
-PotEng   =     -4041.0849 E_bond   =         2.4819 E_angle  =         3.1688 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       799.5439 
-E_coul   =     14662.5460 E_long   =    -19508.8255 Press    =       866.9168 
-Volume   =     10810.3128 
-SHAKE stats (type/ave/delta) on step 459000
-  3 0.999898 3.47344e-06
-  4 109.47 0.000380802
----------------- Step   459000 ----- CPU =   1223.9114 (sec) ----------------
-TotEng   =     -3323.0937 KinEng   =       653.7227 Temp     =       301.2506 
-PotEng   =     -3976.8164 E_bond   =         1.4090 E_angle  =         3.1784 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       736.0594 
-E_coul   =     14792.4809 E_long   =    -19509.9440 Press    =      -232.2291 
-Volume   =     10956.6762 
-SHAKE stats (type/ave/delta) on step 460000
-  3 1.00007 5.15635e-06
-  4 109.47 0.000526014
----------------- Step   460000 ----- CPU =   1226.6403 (sec) ----------------
-TotEng   =     -3441.1445 KinEng   =       637.2440 Temp     =       293.6568 
-PotEng   =     -4078.3885 E_bond   =         1.9041 E_angle  =         2.5151 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       700.9642 
-E_coul   =     14727.6463 E_long   =    -19511.4183 Press    =     -1602.7216 
-Volume   =     10828.4637 
-SHAKE stats (type/ave/delta) on step 461000
-  3 1.00005 4.30551e-06
-  4 109.47 0.000413101
----------------- Step   461000 ----- CPU =   1229.2712 (sec) ----------------
-TotEng   =     -3377.6080 KinEng   =       670.7022 Temp     =       309.0751 
-PotEng   =     -4048.3102 E_bond   =         1.5519 E_angle  =         1.9076 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       750.4763 
-E_coul   =     14708.1500 E_long   =    -19510.3960 Press    =      -231.2043 
-Volume   =     10796.0863 
-SHAKE stats (type/ave/delta) on step 462000
-  3 0.999977 4.07785e-06
-  4 109.47 0.000356003
----------------- Step   462000 ----- CPU =   1231.9225 (sec) ----------------
-TotEng   =     -3405.6619 KinEng   =       636.0295 Temp     =       293.0971 
-PotEng   =     -4041.6914 E_bond   =         3.4520 E_angle  =         1.6076 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       764.8680 
-E_coul   =     14698.3965 E_long   =    -19510.0155 Press    =      -169.2663 
-Volume   =     10838.2577 
-SHAKE stats (type/ave/delta) on step 463000
-  3 1.00001 5.05062e-06
-  4 109.47 0.000457461
----------------- Step   463000 ----- CPU =   1234.6110 (sec) ----------------
-TotEng   =     -3345.1223 KinEng   =       642.3461 Temp     =       296.0080 
-PotEng   =     -3987.4683 E_bond   =         3.3908 E_angle  =         1.6600 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       755.6612 
-E_coul   =     14761.7772 E_long   =    -19509.9575 Press    =       399.8080 
-Volume   =     10885.3309 
-SHAKE stats (type/ave/delta) on step 464000
-  3 1.00007 7.07098e-06
-  4 109.47 0.000527199
----------------- Step   464000 ----- CPU =   1237.3605 (sec) ----------------
-TotEng   =     -3395.2427 KinEng   =       655.3319 Temp     =       301.9921 
-PotEng   =     -4050.5745 E_bond   =         3.1777 E_angle  =         2.4573 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       698.0566 
-E_coul   =     14755.3218 E_long   =    -19509.5880 Press    =     -1439.6288 
-Volume   =     10750.3896 
-SHAKE stats (type/ave/delta) on step 465000
-  3 0.99989 7.7299e-06
-  4 109.47 0.000551913
----------------- Step   465000 ----- CPU =   1240.0942 (sec) ----------------
-TotEng   =     -3361.7230 KinEng   =       637.4354 Temp     =       293.7450 
-PotEng   =     -3999.1584 E_bond   =         2.1525 E_angle  =         3.0461 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       766.4091 
-E_coul   =     14738.3947 E_long   =    -19509.1609 Press    =       625.9782 
-Volume   =     10869.4590 
-SHAKE stats (type/ave/delta) on step 466000
-  3 0.999859 8.85421e-06
-  4 109.47 0.000770175
----------------- Step   466000 ----- CPU =   1242.8535 (sec) ----------------
-TotEng   =     -3343.1618 KinEng   =       639.2639 Temp     =       294.5876 
-PotEng   =     -3982.4257 E_bond   =         1.5617 E_angle  =         3.2148 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       722.0329 
-E_coul   =     14797.9986 E_long   =    -19507.2337 Press    =      -349.7352 
-Volume   =     10828.7585 
-SHAKE stats (type/ave/delta) on step 467000
-  3 1.00008 6.46263e-06
-  4 109.47 0.00043607
----------------- Step   467000 ----- CPU =   1245.6493 (sec) ----------------
-TotEng   =     -3375.8638 KinEng   =       652.6650 Temp     =       300.7632 
-PotEng   =     -4028.5288 E_bond   =         0.3766 E_angle  =         1.8910 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       750.9260 
-E_coul   =     14725.2516 E_long   =    -19506.9740 Press    =      -253.0559 
-Volume   =     10764.7019 
-SHAKE stats (type/ave/delta) on step 468000
-  3 1 9.17525e-06
-  4 109.47 0.000845667
----------------- Step   468000 ----- CPU =   1248.4256 (sec) ----------------
-TotEng   =     -3413.8814 KinEng   =       629.6704 Temp     =       290.1667 
-PotEng   =     -4043.5518 E_bond   =         1.4342 E_angle  =         2.0823 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       786.1127 
-E_coul   =     14675.4006 E_long   =    -19508.5816 Press    =      1026.1219 
-Volume   =     10450.3821 
-SHAKE stats (type/ave/delta) on step 469000
-  3 1.00006 3.73449e-06
-  4 109.47 0.000378441
----------------- Step   469000 ----- CPU =   1251.1095 (sec) ----------------
-TotEng   =     -3346.4561 KinEng   =       640.2900 Temp     =       295.0605 
-PotEng   =     -3986.7461 E_bond   =         4.3528 E_angle  =         1.8256 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       732.7005 
-E_coul   =     14781.1597 E_long   =    -19506.7846 Press    =      -612.8162 
-Volume   =     11040.0613 
-SHAKE stats (type/ave/delta) on step 470000
-  3 0.999989 4.26893e-06
-  4 109.47 0.000414748
----------------- Step   470000 ----- CPU =   1253.8316 (sec) ----------------
-TotEng   =     -3378.4802 KinEng   =       653.2857 Temp     =       301.0492 
-PotEng   =     -4031.7659 E_bond   =         3.8725 E_angle  =         1.5066 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       823.5041 
-E_coul   =     14650.3097 E_long   =    -19510.9588 Press    =       897.3254 
-Volume   =     10957.0386 
-SHAKE stats (type/ave/delta) on step 471000
-  3 0.999911 6.9755e-06
-  4 109.47 0.000591737
----------------- Step   471000 ----- CPU =   1256.4898 (sec) ----------------
-TotEng   =     -3402.7807 KinEng   =       653.3571 Temp     =       301.0821 
-PotEng   =     -4056.1379 E_bond   =         1.4107 E_angle  =         0.8075 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       808.4075 
-E_coul   =     14642.0341 E_long   =    -19508.7977 Press    =       658.1447 
-Volume   =     10855.1806 
-SHAKE stats (type/ave/delta) on step 472000
-  3 1.00001 5.81707e-06
-  4 109.47 0.000669359
----------------- Step   472000 ----- CPU =   1259.1207 (sec) ----------------
-TotEng   =     -3319.7128 KinEng   =       677.2642 Temp     =       312.0990 
-PotEng   =     -3996.9770 E_bond   =         1.0323 E_angle  =         2.0982 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       764.7345 
-E_coul   =     14740.8888 E_long   =    -19505.7308 Press    =       698.8644 
-Volume   =     10618.8627 
-SHAKE stats (type/ave/delta) on step 473000
-  3 1.00005 5.18578e-06
-  4 109.47 0.000453936
----------------- Step   473000 ----- CPU =   1261.7641 (sec) ----------------
-TotEng   =     -3358.7790 KinEng   =       642.0126 Temp     =       295.8543 
-PotEng   =     -4000.7916 E_bond   =         1.4373 E_angle  =         3.4966 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       767.2975 
-E_coul   =     14735.2823 E_long   =    -19508.3053 Press    =       534.1771 
-Volume   =     10799.8891 
-SHAKE stats (type/ave/delta) on step 474000
-  3 1.00003 9.56361e-06
-  4 109.47 0.00125346
----------------- Step   474000 ----- CPU =   1264.4318 (sec) ----------------
-TotEng   =     -3363.8778 KinEng   =       671.8790 Temp     =       309.6174 
-PotEng   =     -4035.7567 E_bond   =         1.5562 E_angle  =         2.5741 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       763.3196 
-E_coul   =     14705.5824 E_long   =    -19508.7890 Press    =      -144.3206 
-Volume   =     10836.9786 
-SHAKE stats (type/ave/delta) on step 475000
-  3 0.999985 4.23518e-06
-  4 109.47 0.000368506
----------------- Step   475000 ----- CPU =   1267.0352 (sec) ----------------
-TotEng   =     -3345.0395 KinEng   =       651.2919 Temp     =       300.1304 
-PotEng   =     -3996.3314 E_bond   =         2.4562 E_angle  =         4.0054 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       769.9947 
-E_coul   =     14735.4128 E_long   =    -19508.2005 Press    =       950.5637 
-Volume   =     10623.8600 
-SHAKE stats (type/ave/delta) on step 476000
-  3 1.00002 4.04419e-06
-  4 109.47 0.000335699
----------------- Step   476000 ----- CPU =   1269.6706 (sec) ----------------
-TotEng   =     -3373.4541 KinEng   =       645.9834 Temp     =       297.6841 
-PotEng   =     -4019.4376 E_bond   =         3.1156 E_angle  =         2.5901 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       694.8696 
-E_coul   =     14789.0299 E_long   =    -19509.0428 Press    =     -1741.7621 
-Volume   =     10898.3640 
-SHAKE stats (type/ave/delta) on step 477000
-  3 1.00001 8.66836e-06
-  4 109.47 0.000693413
----------------- Step   477000 ----- CPU =   1272.2988 (sec) ----------------
-TotEng   =     -3343.3770 KinEng   =       648.2510 Temp     =       298.7291 
-PotEng   =     -3991.6280 E_bond   =         1.8311 E_angle  =         1.8599 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       787.7114 
-E_coul   =     14726.2757 E_long   =    -19509.3062 Press    =       937.7238 
-Volume   =     10900.2369 
-SHAKE stats (type/ave/delta) on step 478000
-  3 1.00001 4.67618e-06
-  4 109.47 0.000402284
----------------- Step   478000 ----- CPU =   1274.8823 (sec) ----------------
-TotEng   =     -3334.7658 KinEng   =       671.7268 Temp     =       309.5473 
-PotEng   =     -4006.4926 E_bond   =         2.5605 E_angle  =         1.7679 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       758.8371 
-E_coul   =     14736.6015 E_long   =    -19506.2595 Press    =       -44.3750 
-Volume   =     10966.9545 
-SHAKE stats (type/ave/delta) on step 479000
-  3 1.00013 3.75561e-06
-  4 109.47 0.000441039
----------------- Step   479000 ----- CPU =   1277.4761 (sec) ----------------
-TotEng   =     -3392.2118 KinEng   =       623.8695 Temp     =       287.4935 
-PotEng   =     -4016.0814 E_bond   =         0.9297 E_angle  =         1.7741 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       797.9941 
-E_coul   =     14692.4034 E_long   =    -19509.1827 Press    =       540.4259 
-Volume   =     10946.0355 
-SHAKE stats (type/ave/delta) on step 480000
-  3 1.00007 5.52814e-06
-  4 109.47 0.000755403
----------------- Step   480000 ----- CPU =   1280.1032 (sec) ----------------
-TotEng   =     -3414.9482 KinEng   =       647.7608 Temp     =       298.5032 
-PotEng   =     -4062.7090 E_bond   =         2.3673 E_angle  =         1.5515 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       833.2564 
-E_coul   =     14607.4948 E_long   =    -19507.3791 Press    =      1255.8861 
-Volume   =     10820.9128 
-SHAKE stats (type/ave/delta) on step 481000
-  3 0.999867 5.46806e-06
-  4 109.47 0.000422976
----------------- Step   481000 ----- CPU =   1282.7563 (sec) ----------------
-TotEng   =     -3375.6133 KinEng   =       687.3551 Temp     =       316.7492 
-PotEng   =     -4062.9684 E_bond   =         2.1354 E_angle  =         1.1559 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       814.7229 
-E_coul   =     14629.4075 E_long   =    -19510.3901 Press    =       889.4200 
-Volume   =     10664.4427 
-SHAKE stats (type/ave/delta) on step 482000
-  3 0.999982 5.21906e-06
-  4 109.47 0.000508526
----------------- Step   482000 ----- CPU =   1285.6318 (sec) ----------------
-TotEng   =     -3374.8312 KinEng   =       637.8635 Temp     =       293.9423 
-PotEng   =     -4012.6947 E_bond   =         3.4564 E_angle  =         1.6432 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       731.7373 
-E_coul   =     14759.1519 E_long   =    -19508.6835 Press    =      -179.2096 
-Volume   =     10823.3301 
-SHAKE stats (type/ave/delta) on step 483000
-  3 0.999923 5.98223e-06
-  4 109.47 0.000502979
----------------- Step   483000 ----- CPU =   1288.3279 (sec) ----------------
-TotEng   =     -3380.3941 KinEng   =       621.7193 Temp     =       286.5027 
-PotEng   =     -4002.1134 E_bond   =         1.9057 E_angle  =         3.2504 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       771.1763 
-E_coul   =     14728.7493 E_long   =    -19507.1952 Press    =       372.0558 
-Volume   =     10759.0054 
-SHAKE stats (type/ave/delta) on step 484000
-  3 1.00007 3.58513e-06
-  4 109.47 0.000345505
----------------- Step   484000 ----- CPU =   1291.0003 (sec) ----------------
-TotEng   =     -3295.2411 KinEng   =       662.0469 Temp     =       305.0865 
-PotEng   =     -3957.2880 E_bond   =         1.2205 E_angle  =         4.9766 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       751.3684 
-E_coul   =     14791.9767 E_long   =    -19506.8302 Press    =       826.9538 
-Volume   =     10740.3922 
-SHAKE stats (type/ave/delta) on step 485000
-  3 0.999962 3.93799e-06
-  4 109.47 0.000487322
----------------- Step   485000 ----- CPU =   1293.6302 (sec) ----------------
-TotEng   =     -3311.1239 KinEng   =       644.6355 Temp     =       297.0630 
-PotEng   =     -3955.7595 E_bond   =         2.1816 E_angle  =         1.8650 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       749.1050 
-E_coul   =     14798.0323 E_long   =    -19506.9433 Press    =       583.2343 
-Volume   =     10762.3942 
-SHAKE stats (type/ave/delta) on step 486000
-  3 1.00014 7.45253e-06
-  4 109.47 0.00072937
----------------- Step   486000 ----- CPU =   1296.2150 (sec) ----------------
-TotEng   =     -3367.0381 KinEng   =       647.7141 Temp     =       298.4817 
-PotEng   =     -4014.7522 E_bond   =         1.6801 E_angle  =         1.2327 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       753.4425 
-E_coul   =     14739.6642 E_long   =    -19510.7717 Press    =        69.4931 
-Volume   =     10727.2254 
-SHAKE stats (type/ave/delta) on step 487000
-  3 1.00006 6.46858e-06
-  4 109.47 0.000494385
----------------- Step   487000 ----- CPU =   1298.8490 (sec) ----------------
-TotEng   =     -3388.2873 KinEng   =       654.7893 Temp     =       301.7421 
-PotEng   =     -4043.0766 E_bond   =         2.3919 E_angle  =         4.2372 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       753.1671 
-E_coul   =     14704.7256 E_long   =    -19507.5984 Press    =       196.6235 
-Volume   =     10697.8102 
-SHAKE stats (type/ave/delta) on step 488000
-  3 1.00006 5.43162e-06
-  4 109.47 0.00038311
----------------- Step   488000 ----- CPU =   1301.4873 (sec) ----------------
-TotEng   =     -3359.8061 KinEng   =       659.6721 Temp     =       303.9922 
-PotEng   =     -4019.4782 E_bond   =         3.1919 E_angle  =         2.4161 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       729.0547 
-E_coul   =     14752.7890 E_long   =    -19506.9298 Press    =     -1324.3408 
-Volume   =     11219.4587 
-SHAKE stats (type/ave/delta) on step 489000
-  3 1.00008 9.20158e-06
-  4 109.47 0.000879242
----------------- Step   489000 ----- CPU =   1304.1340 (sec) ----------------
-TotEng   =     -3381.0865 KinEng   =       632.4413 Temp     =       291.4436 
-PotEng   =     -4013.5278 E_bond   =         2.2370 E_angle  =         4.1291 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       813.7543 
-E_coul   =     14675.3019 E_long   =    -19508.9503 Press    =      1509.8333 
-Volume   =     10725.6752 
-SHAKE stats (type/ave/delta) on step 490000
-  3 1.00005 5.10425e-06
-  4 109.47 0.000437634
----------------- Step   490000 ----- CPU =   1306.8573 (sec) ----------------
-TotEng   =     -3370.3938 KinEng   =       643.4971 Temp     =       296.5384 
-PotEng   =     -4013.8909 E_bond   =         2.3699 E_angle  =         2.9338 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       778.6265 
-E_coul   =     14710.2682 E_long   =    -19508.0892 Press    =       482.5451 
-Volume   =     10702.8257 
-SHAKE stats (type/ave/delta) on step 491000
-  3 0.99997 4.30135e-06
-  4 109.47 0.00037697
----------------- Step   491000 ----- CPU =   1309.5016 (sec) ----------------
-TotEng   =     -3372.0519 KinEng   =       677.0602 Temp     =       312.0050 
-PotEng   =     -4049.1121 E_bond   =         1.5503 E_angle  =         3.4376 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       806.9129 
-E_coul   =     14647.9931 E_long   =    -19509.0061 Press    =      1069.5367 
-Volume   =     10793.8765 
-SHAKE stats (type/ave/delta) on step 492000
-  3 1.00011 5.57952e-06
-  4 109.47 0.000608385
----------------- Step   492000 ----- CPU =   1312.2672 (sec) ----------------
-TotEng   =     -3365.8665 KinEng   =       661.9837 Temp     =       305.0574 
-PotEng   =     -4027.8502 E_bond   =         1.7709 E_angle  =         2.1074 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       762.0700 
-E_coul   =     14716.2718 E_long   =    -19510.0702 Press    =       181.7627 
-Volume   =     10887.7964 
-SHAKE stats (type/ave/delta) on step 493000
-  3 1.00007 4.61082e-06
-  4 109.47 0.000415076
----------------- Step   493000 ----- CPU =   1315.1978 (sec) ----------------
-TotEng   =     -3356.6379 KinEng   =       655.3085 Temp     =       301.9813 
-PotEng   =     -4011.9464 E_bond   =         1.7004 E_angle  =         3.5120 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       749.5807 
-E_coul   =     14742.0308 E_long   =    -19508.7703 Press    =        24.8731 
-Volume   =     10554.9920 
-SHAKE stats (type/ave/delta) on step 494000
-  3 0.999963 4.90845e-06
-  4 109.47 0.000538861
----------------- Step   494000 ----- CPU =   1317.9261 (sec) ----------------
-TotEng   =     -3296.2267 KinEng   =       676.5411 Temp     =       311.7658 
-PotEng   =     -3972.7678 E_bond   =         3.9098 E_angle  =         4.2806 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       770.2417 
-E_coul   =     14755.9160 E_long   =    -19507.1159 Press    =       389.6731 
-Volume   =     11061.0903 
-SHAKE stats (type/ave/delta) on step 495000
-  3 0.999997 7.30312e-06
-  4 109.47 0.000779665
----------------- Step   495000 ----- CPU =   1320.5873 (sec) ----------------
-TotEng   =     -3315.5962 KinEng   =       681.4130 Temp     =       314.0109 
-PotEng   =     -3997.0092 E_bond   =         2.6008 E_angle  =         3.5767 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       769.0021 
-E_coul   =     14736.0284 E_long   =    -19508.2172 Press    =       227.8413 
-Volume   =     10745.4395 
-SHAKE stats (type/ave/delta) on step 496000
-  3 0.999985 8.30712e-06
-  4 109.47 0.00103333
----------------- Step   496000 ----- CPU =   1323.2803 (sec) ----------------
-TotEng   =     -3364.4190 KinEng   =       613.7506 Temp     =       282.8305 
-PotEng   =     -3978.1695 E_bond   =         2.2102 E_angle  =         3.9427 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       768.1605 
-E_coul   =     14756.2192 E_long   =    -19508.7022 Press    =       708.3676 
-Volume   =     10914.2568 
-SHAKE stats (type/ave/delta) on step 497000
-  3 0.999968 9.24329e-06
-  4 109.47 0.000642667
----------------- Step   497000 ----- CPU =   1325.9359 (sec) ----------------
-TotEng   =     -3386.9680 KinEng   =       665.2350 Temp     =       306.5557 
-PotEng   =     -4052.2030 E_bond   =         4.6416 E_angle  =         2.8739 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       742.8871 
-E_coul   =     14704.7967 E_long   =    -19507.4023 Press    =      -586.9761 
-Volume   =     10739.9465 
-SHAKE stats (type/ave/delta) on step 498000
-  3 0.999904 4.29072e-06
-  4 109.47 0.00040301
----------------- Step   498000 ----- CPU =   1328.6273 (sec) ----------------
-TotEng   =     -3423.3438 KinEng   =       642.8458 Temp     =       296.2382 
-PotEng   =     -4066.1896 E_bond   =         2.4942 E_angle  =         3.3720 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       797.7712 
-E_coul   =     14640.0844 E_long   =    -19509.9114 Press    =       673.5165 
-Volume   =     10739.5149 
-SHAKE stats (type/ave/delta) on step 499000
-  3 0.999967 4.22152e-06
-  4 109.47 0.00037146
----------------- Step   499000 ----- CPU =   1331.3241 (sec) ----------------
-TotEng   =     -3354.0124 KinEng   =       686.7781 Temp     =       316.4833 
-PotEng   =     -4040.7905 E_bond   =         2.5613 E_angle  =         1.6782 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       777.7890 
-E_coul   =     14684.7244 E_long   =    -19507.5434 Press    =       282.6207 
-Volume   =     10950.2103 
-SHAKE stats (type/ave/delta) on step 500000
-  3 1.00001 5.86271e-06
-  4 109.47 0.000449757
----------------- Step   500000 ----- CPU =   1333.9975 (sec) ----------------
-TotEng   =     -3352.3431 KinEng   =       641.7304 Temp     =       295.7243 
-PotEng   =     -3994.0736 E_bond   =         3.3371 E_angle  =         3.3992 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       745.9602 
-E_coul   =     14759.8313 E_long   =    -19506.6014 Press    =      -330.4834 
-Volume   =     10796.7099 
-Loop time of 1334 on 8 procs for 500000 steps with 1089 atoms
-
-Pair  time (%) = 689.742 (51.7049)
-Bond  time (%) = 0.54065 (0.0405286)
-Kspce time (%) = 241.033 (18.0684)
-Neigh time (%) = 97.2736 (7.29189)
-Comm  time (%) = 133.147 (9.98104)
-Outpt time (%) = 0.243532 (0.0182558)
-Other time (%) = 172.019 (12.895)
-
-FFT time (% of Kspce) = 31.4709 (13.0567)
-FFT Gflps 3d (1d only) = 4.09323 53.1566
-
-Nlocal:    136.125 ave 144 max 126 min
-Histogram: 1 0 0 2 0 1 2 0 0 2
-Nghost:    4189.5 ave 4223 max 4158 min
-Histogram: 2 1 0 0 2 0 0 0 1 2
-Neighs:    49605.1 ave 56794 max 44488 min
-Histogram: 1 1 1 2 0 1 1 0 0 1
-
-Total # of neighbors = 396841
-Ave neighs/atom = 364.409
-Ave special neighs/atom = 2.04959
-Neighbor list builds = 41222
-Dangerous builds = 6588
-
-# write_restart restart.*.lmp
-write_data data.*.lmp
-PPPM initialization ...
-  G vector (1/distance) = 0.267944
-  grid = 12 12 12
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.0256392
-  estimated relative force accuracy = 7.72117e-05
-  using double precision FFTs
-  3d grid and FFT values/proc = 2197 288
diff --git a/examples/USER/fep/CH4-CF4/bar10/bar10.fep b/examples/USER/fep/CH4-CF4/bar10/bar10.fep
new file mode 100644
index 0000000000..d159d1761a
--- /dev/null
+++ b/examples/USER/fep/CH4-CF4/bar10/bar10.fep
@@ -0,0 +1,5003 @@
+# Time-averaged data for fix FEP
+# TimeStep c_FEP[1] c_FEP[2]
+0 2.03109 0.0331422
+100 1.47151 0.0847276
+200 0.437539 0.48002
+300 1.58331 0.0702404
+400 -0.450568 2.12927
+500 -0.988524 5.24958
+600 1.36656 0.101037
+700 1.63384 0.0645318
+800 1.88797 0.0421352
+900 -0.06522 1.11561
+1000 0.750711 0.28387
+1100 -0.90209 4.54107
+1200 2.17171 0.0261787
+1300 1.16291 0.142181
+1400 1.60544 0.0676808
+1500 1.44414 0.0887087
+1600 1.31777 0.109655
+1700 0.221666 0.689477
+1800 -0.493339 2.28765
+1900 0.971979 0.195852
+2000 -0.181482 1.35583
+2100 0.696748 0.310764
+2200 2.06019 0.0315633
+2300 1.70491 0.05728
+2400 1.60611 0.0676041
+2500 2.39666 0.0179502
+2600 1.38381 0.0981563
+2700 1.45589 0.0869774
+2800 -1.31259 9.04061
+2900 0.662318 0.32924
+3000 -1.36026 9.79324
+3100 0.0732349 0.884402
+3200 1.27089 0.118624
+3300 1.26531 0.119741
+3400 1.82454 0.0468653
+3500 1.07066 0.165974
+3600 0.78197 0.269369
+3700 1.61702 0.0663782
+3800 -1.07704 6.08985
+3900 -1.45408 11.4623
+4000 -0.460197 2.16395
+4100 1.4138 0.09334
+4200 0.787335 0.266955
+4300 2.11694 0.0286976
+4400 3.30738 0.00389608
+4500 1.41268 0.0935155
+4600 1.46656 0.0854354
+4700 -0.617563 2.81764
+4800 6.4275 2.07813e-05
+4900 6.96656 8.41341e-06
+5000 1.53071 0.0767194
+5100 2.12708 0.0282136
+5200 1.86561 0.0437453
+5300 5.07436 0.000201098
+5400 2.77902 0.00945207
+5500 1.20296 0.132941
+5600 0.959526 0.199987
+5700 1.69511 0.0582288
+5800 -0.137273 1.25893
+5900 0.58038 0.377748
+6000 5.0706 0.000202371
+6100 2.10265 0.0293938
+6200 2.52744 0.0144145
+6300 1.41057 0.0938471
+6400 2.75863 0.00978089
+6500 2.4068 0.0176476
+6600 -0.440259 2.09277
+6700 1.90053 0.0412564
+6800 0.974526 0.195017
+6900 1.07048 0.166024
+7000 1.35214 0.103512
+7100 0.414891 0.498607
+7200 0.95491 0.201541
+7300 1.2879 0.115288
+7400 1.09474 0.159403
+7500 1.77907 0.0505796
+7600 2.26632 0.0223369
+7700 1.49743 0.0811234
+7800 0.728382 0.294704
+7900 1.48396 0.0829779
+8000 0.546089 0.400113
+8100 1.73134 0.0547956
+8200 1.53458 0.0762223
+8300 0.705345 0.306315
+8400 1.26585 0.119631
+8500 2.61844 0.012374
+8600 1.09531 0.159253
+8700 1.3206 0.109134
+8800 1.8013 0.0487285
+8900 1.44032 0.0892794
+9000 1.09974 0.158073
+9100 -0.0864714 1.15609
+9200 2.1501 0.0271447
+9300 0.779299 0.270578
+9400 1.44285 0.0889013
+9500 1.5297 0.0768485
+9600 3.49571 0.00284075
+9700 0.164918 0.758333
+9800 1.86189 0.0440194
+9900 -0.243782 1.50519
+10000 0.807674 0.258002
+10100 2.17645 0.025971
+10200 1.09825 0.158469
+10300 2.12977 0.0280866
+10400 1.9167 0.0401528
+10500 2.41616 0.0173728
+10600 1.91003 0.0406048
+10700 2.01642 0.0339681
+10800 1.64094 0.0637674
+10900 2.18542 0.0255834
+11000 1.37804 0.0991105
+11100 0.709856 0.304005
+11200 1.21212 0.130916
+11300 0.763612 0.277793
+11400 -0.343297 1.77863
+11500 1.66393 0.0613559
+11600 1.88966 0.0420157
+11700 1.46295 0.085954
+11800 2.41029 0.0175446
+11900 -0.0291028 1.05003
+12000 2.84861 0.00841077
+12100 1.55238 0.0739801
+12200 1.97709 0.0362845
+12300 1.41783 0.0927115
+12400 0.366929 0.540378
+12500 1.17287 0.139826
+12600 4.70422 0.000374153
+12700 0.929127 0.210448
+12800 1.29905 0.113151
+12900 1.29091 0.114708
+13000 0.762769 0.278186
+13100 3.46092 0.00301144
+13200 1.46389 0.0858184
+13300 0.972918 0.195544
+13400 0.498506 0.433358
+13500 1.89388 0.0417197
+13600 1.1712 0.140217
+13700 1.82624 0.0467316
+13800 -0.0959101 1.17454
+13900 1.26866 0.119071
+14000 1.32562 0.108219
+14100 2.81126 0.0089545
+14200 2.0293 0.0332418
+14300 2.26949 0.0222185
+14400 1.999 0.0349755
+14500 1.53228 0.0765167
+14600 2.18797 0.0254742
+14700 3.08482 0.00565928
+14800 2.76094 0.00974319
+14900 2.52584 0.0144533
+15000 4.51103 0.00051735
+15100 0.776689 0.271766
+15200 1.09768 0.158621
+15300 1.11253 0.154716
+15400 0.933847 0.208789
+15500 1.54642 0.0747234
+15600 2.06614 0.0312502
+15700 2.3937 0.0180397
+15800 1.63783 0.0641015
+15900 5.05822 0.000206618
+16000 0.765252 0.277029
+16100 0.407297 0.504999
+16200 0.122448 0.814327
+16300 3.20898 0.00459525
+16400 0.877565 0.229461
+16500 0.263938 0.642281
+16600 1.10399 0.156949
+16700 1.07 0.166158
+16800 2.08233 0.0304129
+16900 3.38005 0.00344895
+17000 2.50517 0.0149632
+17100 1.20981 0.131423
+17200 0.417808 0.496173
+17300 1.28129 0.116574
+17400 0.513509 0.422588
+17500 1.01794 0.181321
+17600 1.80043 0.0487998
+17700 1.1801 0.138139
+17800 2.59354 0.0129018
+17900 2.56785 0.0134698
+18000 3.07007 0.00580096
+18100 2.08213 0.0304231
+18200 1.85224 0.0447375
+18300 0.765317 0.276999
+18400 -0.30199 1.65957
+18500 1.15887 0.143147
+18600 2.21973 0.0241525
+18700 0.203075 0.711317
+18800 2.57566 0.0132946
+18900 0.973784 0.19526
+19000 1.58797 0.0696926
+19100 -0.834127 4.0518
+19200 0.476286 0.449815
+19300 0.93968 0.206756
+19400 3.22217 0.00449469
+19500 1.38394 0.0981345
+19600 -1.87357 23.1668
+19700 -0.472478 2.20899
+19800 0.691842 0.313331
+19900 1.74114 0.0539019
+20000 2.04353 0.0324581
+20100 1.68631 0.0590948
+20200 0.335814 0.569332
+20300 2.38609 0.0182712
+20400 1.78368 0.0501903
+20500 -0.84389 4.1187
+20600 1.61616 0.0664745
+20700 1.49284 0.0817504
+20800 0.40489 0.507042
+20900 0.688721 0.314976
+21000 1.01945 0.180861
+21100 -1.37442 10.0286
+21200 1.18282 0.13751
+21300 2.36045 0.0190743
+21400 0.495344 0.435662
+21500 1.65406 0.0623793
+21600 0.421009 0.493516
+21700 0.33751 0.567714
+21800 1.91849 0.0400325
+21900 1.39284 0.0966798
+22000 -0.451312 2.13193
+22100 0.277085 0.628273
+22200 1.29273 0.114358
+22300 2.74041 0.0100845
+22400 2.57147 0.0133883
+22500 0.845791 0.242022
+22600 1.37788 0.0991379
+22700 1.44731 0.0882386
+22800 -1.41571 10.7478
+22900 2.02451 0.03351
+23000 1.19499 0.134732
+23100 0.726942 0.295416
+23200 1.79054 0.0496157
+23300 1.46197 0.0860944
+23400 0.534243 0.408143
+23500 1.08997 0.160684
+23600 1.12575 0.151325
+23700 1.32238 0.108809
+23800 0.296045 0.608606
+23900 1.48353 0.0830373
+24000 1.81556 0.0475763
+24100 2.74783 0.00995985
+24200 3.5559 0.00256792
+24300 2.45228 0.0163513
+24400 2.44781 0.0164745
+24500 1.13015 0.150211
+24600 1.15312 0.144534
+24700 1.92013 0.0399223
+24800 0.397308 0.513532
+24900 -1.37202 9.98829
+25000 -2.0436 30.8126
+25100 -1.14387 6.8123
+25200 2.06312 0.0314089
+25300 1.1012 0.157685
+25400 1.11673 0.153633
+25500 1.16703 0.141202
+25600 1.02527 0.179105
+25700 1.78349 0.0502059
+25800 0.841515 0.243764
+25900 1.72002 0.0558461
+26000 3.11649 0.00536644
+26100 1.62139 0.0658936
+26200 1.84371 0.0453826
+26300 1.30704 0.111646
+26400 0.957375 0.200709
+26500 1.05616 0.17006
+26600 0.0683395 0.891694
+26700 1.49402 0.081589
+26800 1.65707 0.0620661
+26900 0.564286 0.388085
+27000 0.914023 0.215848
+27100 2.98476 0.00669347
+27200 1.1766 0.138953
+27300 2.51023 0.0148367
+27400 1.63584 0.0643157
+27500 -0.774617 3.66688
+27600 1.333 0.106888
+27700 1.90396 0.04102
+27800 1.36075 0.102027
+27900 0.140912 0.789493
+28000 2.139 0.027655
+28100 1.24395 0.124109
+28200 1.23313 0.126383
+28300 1.46648 0.0854458
+28400 1.09929 0.158193
+28500 1.40614 0.0945481
+28600 2.15473 0.026935
+28700 6.70667 1.30107e-05
+28800 1.57344 0.071412
+28900 1.33893 0.105831
+29000 2.10656 0.0292016
+29100 1.42831 0.0910953
+29200 1.17701 0.138858
+29300 1.74384 0.053659
+29400 1.80784 0.0481969
+29500 0.179054 0.740563
+29600 0.361661 0.545175
+29700 -0.372737 1.86867
+29800 1.29318 0.114272
+29900 0.523272 0.415724
+30000 1.38466 0.0980167
+30100 1.50707 0.0798221
+30200 0.316921 0.587663
+30300 1.03923 0.174959
+30400 1.5349 0.0761811
+30500 2.13779 0.0277111
+30600 4.67396 0.000393635
+30700 2.23669 0.0234752
+30800 0.530151 0.410954
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+31000 -0.654856 2.99952
+31100 1.86768 0.0435939
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+31900 1.97152 0.036625
+32000 1.06821 0.166658
+32100 -0.483549 2.25039
+32200 -0.0248064 1.04249
+32300 9.92291 5.90635e-08
+32400 0.335119 0.569995
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+32600 0.895639 0.222608
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+32800 1.65481 0.062301
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+34800 -3.86202 650.76
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+36000 1.46008 0.0863687
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+39000 0.909771 0.217393
+39100 3.93903 0.00135045
+39200 10.3731 2.77566e-08
+39300 0.0437191 0.92929
+39400 -0.372343 1.86744
+39500 1.5595 0.0731019
+39600 1.92125 0.0398474
+39700 0.86378 0.234828
+39800 0.10447 0.839257
+39900 -1.35292 9.67336
+40000 2.64297 0.0118751
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+40200 0.245096 0.662905
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+40400 -0.333771 1.75044
+40500 0.432173 0.48436
+40600 0.894682 0.222966
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+40800 -2.86389 121.982
+40900 1.9371 0.0388021
+41000 -1.0514 5.83347
+41100 -0.491886 2.28208
+41200 3.91609 0.00140342
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+41900 -0.0679333 1.1207
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+43000 1.33686 0.106199
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+43600 -1.67364 16.566
+43700 1.95581 0.0376028
+43800 3.42494 0.00319878
+43900 1.30512 0.112007
+44000 2.00582 0.0345776
+44100 -0.427185 2.04738
+44200 0.0613167 0.90226
+44300 0.804286 0.259472
+44400 3.07366 0.00576615
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+44700 2.15225 0.0270469
+44800 1.26953 0.118896
+44900 1.85365 0.0446319
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+495700 1.99082 0.0354586
+495800 1.5365 0.0759773
+495900 2.23095 0.0237022
+496000 1.49432 0.0815482
+496100 1.33256 0.106967
+496200 2.29271 0.0213697
+496300 -1.10856 6.42051
+496400 0.267701 0.63824
+496500 1.61129 0.0670194
+496600 0.918713 0.214157
+496700 2.10402 0.0293263
+496800 0.607264 0.361092
+496900 1.5664 0.0722605
+497000 2.35535 0.0192383
+497100 2.59651 0.0128377
+497200 2.30119 0.021068
+497300 1.31285 0.110563
+497400 2.04244 0.0325175
+497500 1.08003 0.163385
+497600 0.701793 0.308145
+497700 3.6695 0.0021224
+497800 2.81337 0.00892292
+497900 1.96685 0.0369129
+498000 0.833278 0.247156
+498100 1.6857 0.0591558
+498200 1.56341 0.0726241
+498300 0.258953 0.647675
+498400 0.359879 0.546807
+498500 1.82311 0.0469783
+498600 1.28066 0.116698
+498700 -0.38533 1.90856
+498800 1.17303 0.139787
+498900 0.827672 0.249491
+499000 1.52 0.0781096
+499100 1.37058 0.100359
+499200 1.47316 0.0844934
+499300 1.47249 0.0845895
+499400 6.89934 9.41768e-06
+499500 1.1162 0.153767
+499600 1.50189 0.0805185
+499700 2.64203 0.0118938
+499800 0.326297 0.578492
+499900 1.70862 0.056924
+500000 1.42319 0.0918823
diff --git a/examples/USER/fep/CH4-CF4/bar10/bar10.lmp b/examples/USER/fep/CH4-CF4/bar10/bar10.lmp
deleted file mode 100644
index 94a6437c75..0000000000
--- a/examples/USER/fep/CH4-CF4/bar10/bar10.lmp
+++ /dev/null
@@ -1,5003 +0,0 @@
-# Time-averaged data for fix fFEP
-# TimeStep c_cFEP[1] c_cFEP[2]
-0 6.27752 2.67254e-05
-100 4.47982 0.00054516
-200 1.38302 0.0982863
-300 5.59108 8.45261e-05
-400 3.77866 0.00176727
-500 6.24125 2.84021e-05
-600 5.49801 9.88072e-05
-700 3.04862 0.00601353
-800 3.04381 0.00606226
-900 2.91105 0.00757441
-1000 3.47229 0.00295455
-1100 4.8923 0.000272922
-1200 3.92552 0.0013814
-1300 5.47245 0.000103136
-1400 4.24794 0.000804348
-1500 3.65003 0.00219287
-1600 6.72986 1.25143e-05
-1700 9.98118 5.3564e-08
-1800 3.9515 0.0013225
-1900 1.50738 0.0797805
-2000 3.17143 0.00489404
-2100 4.89418 0.000272064
-2200 6.00481 4.22274e-05
-2300 5.06866 0.000203031
-2400 2.21989 0.0241459
-2500 4.71891 0.000365047
-2600 2.96048 0.00697164
-2700 0.811847 0.256202
-2800 4.26966 0.000775568
-2900 3.44032 0.00311734
-3000 4.73684 0.000354234
-3100 6.9053 9.32387e-06
-3200 4.09884 0.0010329
-3300 4.93989 0.000251981
-3400 4.50125 0.000525909
-3500 3.74141 0.00188123
-3600 -1.14269 6.79883
-3700 2.52867 0.0143848
-3800 8.27619 9.35244e-07
-3900 6.31206 2.5221e-05
-4000 3.99797 0.00122333
-4100 5.21254 0.000159495
-4200 5.55484 8.98228e-05
-4300 3.42138 0.00321792
-4400 5.44826 0.000107407
-4500 4.41402 0.000608778
-4600 7.03781 7.46566e-06
-4700 4.37824 0.000646429
-4800 3.55258 0.00258228
-4900 4.35867 0.000668004
-5000 1.64398 0.0634438
-5100 3.44096 0.00311399
-5200 8.07944 1.30093e-06
-5300 4.29151 0.000747657
-5400 3.2168 0.00453539
-5500 1.90226 0.0411375
-5600 4.60714 0.00044032
-5700 3.35766 0.00358094
-5800 4.5973 0.00044765
-5900 4.75951 0.000341014
-6000 4.73423 0.000355789
-6100 4.91237 0.000263888
-6200 2.05199 0.0320004
-6300 5.09044 0.000195748
-6400 4.29325 0.000745486
-6500 6.74563 1.21876e-05
-6600 0.696924 0.310672
-6700 5.40948 0.000114626
-6800 2.49314 0.0152682
-6900 4.9103 0.000264802
-7000 4.92519 0.000258271
-7100 5.23021 0.000154837
-7200 4.85018 0.0002929
-7300 4.21329 0.000852479
-7400 7.53722 3.23039e-06
-7500 7.59178 2.9479e-06
-7600 2.90687 0.0076277
-7700 4.02362 0.00117181
-7800 2.11042 0.0290128
-7900 5.14325 0.000179155
-8000 1.21003 0.131374
-8100 5.04039 0.000212889
-8200 4.09826 0.00103392
-8300 3.90529 0.00142909
-8400 7.19441 5.74097e-06
-8500 4.91024 0.000264831
-8600 5.0024 0.000226898
-8700 5.58583 8.52736e-05
-8800 3.93448 0.00136081
-8900 2.54343 0.0140331
-9000 3.97965 0.00126151
-9100 8.2449 9.85647e-07
-9200 4.23768 0.000818311
-9300 3.68027 0.00208439
-9400 8.89899 3.29024e-07
-9500 3.32806 0.00376327
-9600 5.65271 7.62245e-05
-9700 4.67749 0.000391311
-9800 5.64163 7.7654e-05
-9900 4.56576 0.000471972
-10000 5.79039 6.05051e-05
-10100 4.49448 0.000531913
-10200 5.78342 6.1217e-05
-10300 4.37591 0.000648961
-10400 4.8422 0.000296851
-10500 3.78149 0.00175892
-10600 5.50164 9.82077e-05
-10700 3.34822 0.00363811
-10800 3.28977 0.00401288
-10900 8.25039 9.76616e-07
-11000 3.55997 0.00255046
-11100 4.43856 0.000584225
-11200 3.41967 0.00322717
-11300 2.93461 0.00728092
-11400 6.98141 8.20647e-06
-11500 -1.82444 21.334
-11600 3.45408 0.00304619
-11700 3.66176 0.00215015
-11800 3.144 0.00512442
-11900 2.65016 0.0117327
-12000 4.11066 0.00101263
-12100 2.52942 0.0143667
-12200 4.55084 0.000483933
-12300 5.50846 9.70906e-05
-12400 4.87297 0.000281917
-12500 2.65913 0.0115576
-12600 5.09533 0.000194149
-12700 1.43531 0.0900331
-12800 1.8032 0.0485735
-12900 6.93712 8.83927e-06
-13000 2.11597 0.0287443
-13100 -0.050764 1.08888
-13200 6.7784 1.15358e-05
-13300 2.2486 0.0230107
-13400 5.91673 4.89508e-05
-13500 7.21402 5.55524e-06
-13600 4.02581 0.00116752
-13700 24.8721 7.60483e-19
-13800 3.54922 0.00259688
-13900 2.76537 0.00967108
-14000 5.56029 8.90054e-05
-14100 2.43899 0.0167198
-14200 3.44112 0.00311316
-14300 1.31136 0.110839
-14400 3.28476 0.00404673
-14500 3.01788 0.00633176
-14600 4.11517 0.001005
-14700 2.75104 0.00990632
-14800 4.42793 0.000594734
-14900 4.92371 0.000258915
-15000 3.80215 0.00169901
-15100 3.75116 0.00185071
-15200 3.88903 0.0014686
-15300 4.46785 0.000556216
-15400 4.30456 0.000731465
-15500 1.22828 0.127415
-15600 4.06902 0.00108589
-15700 1.73978 0.0540257
-15800 5.78459 6.1097e-05
-15900 2.74617 0.00998748
-16000 4.99261 0.000230655
-16100 5.729 6.70681e-05
-16200 3.26901 0.00415507
-16300 2.67477 0.0112582
-16400 4.01401 0.00119085
-16500 5.43015 0.000110719
-16600 3.97713 0.00126684
-16700 3.14121 0.00514847
-16800 3.89734 0.00144826
-16900 8.57281 5.68649e-07
-17000 6.271 2.70196e-05
-17100 8.20077 1.06138e-06
-17200 5.53727 9.25091e-05
-17300 3.04965 0.00600318
-17400 2.72165 0.0104068
-17500 3.13243 0.00522489
-17600 4.84936 0.000293304
-17700 2.35101 0.0193787
-17800 -0.203083 1.40586
-17900 3.64758 0.00220189
-18000 4.48711 0.000538531
-18100 3.93936 0.00134972
-18200 5.04687 0.00021059
-18300 6.50516 1.82429e-05
-18400 7.19948 5.69241e-06
-18500 2.40498 0.0177015
-18600 5.4195 0.000112715
-18700 2.38391 0.0183384
-18800 4.65108 0.000409035
-18900 4.26596 0.000780399
-19000 4.04016 0.00113974
-19100 -0.232205 1.47624
-19200 5.78655 6.08962e-05
-19300 4.41762 0.000605106
-19400 5.49503 9.9302e-05
-19500 4.75391 0.000344234
-19600 0.992003 0.189383
-19700 4.60175 0.000444324
-19800 7.50624 3.40272e-06
-19900 6.30759 2.5411e-05
-20000 5.18264 0.0001677
-20100 3.33636 0.00371121
-20200 2.07161 0.0309645
-20300 3.96952 0.00128312
-20400 3.59609 0.00240052
-20500 4.42348 0.000599193
-20600 5.93056 4.78277e-05
-20700 3.31559 0.00384277
-20800 4.66383 0.00040038
-20900 3.91697 0.00140136
-21000 7.04092 7.42684e-06
-21100 3.11649 0.00536642
-21200 6.26688 2.72067e-05
-21300 4.57417 0.000465364
-21400 11.8833 2.20412e-09
-21500 4.88701 0.000275354
-21600 5.29631 0.000138588
-21700 5.41242 0.000114061
-21800 4.49062 0.000535369
-21900 6.64828 1.43493e-05
-22000 7.15346 6.14922e-06
-22100 3.08976 0.0056125
-22200 4.37057 0.000654801
-22300 4.6101 0.000438139
-22400 3.48119 0.00291079
-22500 4.96381 0.00024207
-22600 6.88609 9.62926e-06
-22700 4.84624 0.000294845
-22800 5.44052 0.000108811
-22900 3.2434 0.00433748
-23000 0.607123 0.361177
-23100 3.40381 0.00331419
-23200 3.79945 0.00170672
-23300 4.53957 0.000493166
-23400 3.18412 0.00479092
-23500 4.61106 0.000437435
-23600 4.114 0.00100698
-23700 5.51728 9.56641e-05
-23800 5.5796 8.61692e-05
-23900 5.7059 6.9718e-05
-24000 -0.381536 1.89646
-24100 8.76284 4.13436e-07
-24200 4.79734 0.000320048
-24300 1.26553 0.119697
-24400 4.14609 0.000954205
-24500 2.72879 0.010283
-24600 7.33236 4.55502e-06
-24700 4.23853 0.000817149
-24800 7.20581 5.63226e-06
-24900 3.21681 0.00453526
-25000 3.90446 0.00143107
-25100 5.5993 8.33685e-05
-25200 6.72919 1.25284e-05
-25300 5.39592 0.000117263
-25400 3.53014 0.00268134
-25500 5.47184 0.000103241
-25600 4.30157 0.000735145
-25700 3.55628 0.0025663
-25800 3.21946 0.00451514
-25900 3.07553 0.00574812
-26000 2.25703 0.0226878
-26100 4.94019 0.000251856
-26200 3.00513 0.00646859
-26300 1.92122 0.0398491
-26400 6.10894 3.54594e-05
-26500 5.67113 7.39044e-05
-26600 3.29722 0.00396304
-26700 6.53563 1.73339e-05
-26800 5.36504 0.000123497
-26900 6.01967 4.11874e-05
-27000 4.25579 0.000793822
-27100 5.73638 6.62431e-05
-27200 4.00436 0.00121028
-27300 5.0631 0.000204934
-27400 1.75538 0.0526298
-27500 7.37195 4.26239e-06
-27600 -1.93016 25.4737
-27700 1.86717 0.0436313
-27800 4.22012 0.000842778
-27900 3.18435 0.00478908
-28000 2.46184 0.0160911
-28100 8.55777 5.83179e-07
-28200 6.7763 1.15764e-05
-28300 7.70525 2.43696e-06
-28400 3.29237 0.00399542
-28500 3.88585 0.00147646
-28600 9.21531 1.93551e-07
-28700 1.18231 0.137628
-28800 3.01142 0.00640069
-28900 6.20128 3.03716e-05
-29000 6.17047 3.19825e-05
-29100 4.4145 0.000608281
-29200 5.79491 6.00486e-05
-29300 1.38575 0.0978371
-29400 5.59952 8.33373e-05
-29500 9.07404 2.45304e-07
-29600 5.79866 5.96719e-05
-29700 5.46882 0.000103766
-29800 3.30935 0.00388322
-29900 2.80716 0.00901625
-30000 1.19623 0.134451
-30100 4.06909 0.00108575
-30200 3.15582 0.00502385
-30300 4.36554 0.000660353
-30400 1.88836 0.0421074
-30500 4.4939 0.000532435
-30600 6.53097 1.74699e-05
-30700 4.65828 0.000404128
-30800 3.22033 0.00450862
-30900 6.29953 2.57568e-05
-31000 4.95269 0.000246627
-31100 6.82039 1.07512e-05
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-31300 1.97139 0.036633
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-31500 6.4218 2.09808e-05
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-31900 2.83423 0.00861608
-32000 4.5987 0.000446602
-32100 6.59643 1.56534e-05
-32200 1.36886 0.100648
-32300 -0.0905869 1.1641
-32400 1.38046 0.098709
-32500 2.31138 0.0207109
-32600 4.50721 0.00052068
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-32800 5.37979 0.000120478
-32900 5.55934 8.91481e-05
-33000 6.06328 3.82823e-05
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-33200 8.40604 7.52198e-07
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-33600 7.05454 7.25909e-06
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-34100 5.5644 8.83944e-05
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-34500 2.40013 0.0178462
-34600 3.6847 0.00206899
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-34800 5.81064 5.84847e-05
-34900 3.43301 0.00315577
-35000 3.99638 0.0012266
-35100 3.35336 0.00360688
-35200 6.09911 3.60493e-05
-35300 4.52045 0.000509238
-35400 4.7503 0.000346321
-35500 7.14767 6.20922e-06
-35600 5.80048 5.94902e-05
-35700 8.32396 8.63233e-07
-35800 5.06745 0.000203444
-35900 5.51941 9.53228e-05
-36000 6.67604 1.36965e-05
-36100 5.31615 0.00013405
-36200 5.89753 5.05523e-05
-36300 3.80362 0.00169483
-36400 2.97528 0.00680078
-36500 7.46316 3.65769e-06
-36600 7.7671 2.19682e-06
-36700 6.26764 2.71722e-05
-36800 4.83943 0.00029823
-36900 7.38699 4.1562e-06
-37000 4.71703 0.000366201
-37100 3.89042 0.00146518
-37200 4.2352 0.000821726
-37300 5.90004 5.03402e-05
-37400 5.08241 0.0001984
-37500 5.9068 4.97726e-05
-37600 4.78737 0.000325443
-37700 6.68601 1.34694e-05
-37800 4.27439 0.000769441
-37900 5.14123 0.000179762
-38000 5.7038 6.9964e-05
-38100 4.34028 0.000688933
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-38400 6.12824 3.433e-05
-38500 1.1878 0.136365
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-39200 9.05497 2.53279e-07
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-39600 4.21423 0.000851135
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-39800 5.22055 0.000157367
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-40000 3.15483 0.0050322
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-40200 4.56746 0.000470626
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-40400 5.717 6.8432e-05
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-40900 5.6503 7.65321e-05
-41000 1.40423 0.0948504
-41100 5.99571 4.2877e-05
-41200 4.87811 0.000279497
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-41500 2.32106 0.0203771
-41600 5.13264 0.000182371
-41700 0.717569 0.300097
-41800 10.6427 1.76589e-08
-41900 2.9362 0.00726149
-42000 6.43134 2.06477e-05
-42100 6.71416 1.28482e-05
-42200 4.95243 0.000246738
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-42800 3.64815 0.00219981
-42900 6.06705 3.80406e-05
-43000 3.66814 0.00212726
-43100 7.71573 2.3945e-06
-43200 5.30126 0.000137441
-43300 5.86145 5.37066e-05
-43400 2.34222 0.0196667
-43500 7.83605 1.95687e-06
-43600 4.33627 0.00069358
-43700 2.09221 0.029913
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-44000 1.62345 0.0656666
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-44900 5.76442 6.31993e-05
-45000 10.8226 1.30596e-08
-45100 3.77024 0.00179243
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-45300 2.45253 0.0163446
-45400 6.07913 3.72778e-05
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-49000 0.958937 0.200184
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-49200 8.56903 5.72267e-07
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-50000 2.03757 0.0327839
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-481400 3.18187 0.00480903
-481500 2.61593 0.0124261
-481600 6.21821 2.95213e-05
-481700 6.09115 3.65339e-05
-481800 5.67089 7.39349e-05
-481900 -0.802916 3.84513
-482000 6.31994 2.48901e-05
-482100 5.52637 9.42174e-05
-482200 3.48817 0.00287687
-482300 3.53832 0.00264478
-482400 7.48188 3.54461e-06
-482500 4.46885 0.000555279
-482600 -0.0715994 1.12761
-482700 3.16637 0.00493572
-482800 2.91941 0.00746884
-482900 4.06184 0.00109904
-483000 3.57308 0.002495
-483100 9.48263 1.2361e-07
-483200 5.92899 4.79541e-05
-483300 1.44406 0.0887212
-483400 0.608657 0.360249
-483500 3.96286 0.00129753
-483600 2.10639 0.0292097
-483700 7.26429 5.10603e-06
-483800 4.63501 0.000420214
-483900 4.02494 0.00116923
-484000 -0.0696794 1.12398
-484100 3.85271 0.00156086
-484200 3.78268 0.00175542
-484300 5.33021 0.000130926
-484400 5.37263 0.000121934
-484500 5.67332 7.36339e-05
-484600 3.58469 0.00244688
-484700 6.93681 8.84389e-06
-484800 4.98921 0.000231975
-484900 5.44078 0.000108763
-485000 6.30426 2.55534e-05
-485100 5.29886 0.000137995
-485200 6.95117 8.63347e-06
-485300 4.80466 0.000316144
-485400 6.8116 1.09108e-05
-485500 7.54424 3.19259e-06
-485600 6.43789 2.04219e-05
-485700 3.05369 0.00596265
-485800 7.76282 2.21264e-06
-485900 3.21175 0.00457391
-486000 3.45795 0.00302649
-486100 4.86738 0.00028457
-486200 1.50137 0.0805897
-486300 4.01194 0.00119499
-486400 1.06591 0.167303
-486500 5.85367 5.4412e-05
-486600 3.57279 0.00249622
-486700 3.49357 0.00285097
-486800 4.13462 0.000972731
-486900 2.56035 0.0136404
-487000 4.10295 0.00102581
-487100 6.96297 8.46426e-06
-487200 3.16672 0.00493281
-487300 2.94709 0.00713006
-487400 5.39089 0.000118257
-487500 5.32275 0.000132575
-487600 4.84312 0.000296391
-487700 4.37342 0.000651677
-487800 5.89389 5.08625e-05
-487900 2.08773 0.0301386
-488000 6.18586 3.11672e-05
-488100 3.52225 0.00271703
-488200 2.38609 0.0182713
-488300 4.05026 0.0011206
-488400 1.86476 0.0438075
-488500 5.25016 0.000149741
-488600 0.850148 0.24026
-488700 4.82104 0.000307571
-488800 4.1208 0.000995557
-488900 3.62897 0.0022717
-489000 5.5246 9.44962e-05
-489100 4.71418 0.000367958
-489200 3.68091 0.00208217
-489300 3.21641 0.00453836
-489400 6.90257 9.36681e-06
-489500 4.977 0.000236774
-489600 7.88819 1.793e-06
-489700 3.0972 0.00554297
-489800 4.12661 0.000985899
-489900 7.0565 7.23521e-06
-490000 -0.212247 1.42764
-490100 2.14702 0.0272853
-490200 4.2632 0.000784014
-490300 4.20924 0.000858298
-490400 6.80912 1.09563e-05
-490500 4.73255 0.000356792
-490600 2.09789 0.0296294
-490700 4.39745 0.000625929
-490800 1.37386 0.0998087
-490900 3.55218 0.00258401
-491000 0.774317 0.272849
-491100 0.29098 0.613798
-491200 4.06298 0.00109694
-491300 6.01943 4.12042e-05
-491400 0.870533 0.232183
-491500 1.86738 0.0436154
-491600 4.83328 0.000301322
-491700 1.28939 0.115
-491800 2.56705 0.013488
-491900 5.09189 0.000195273
-492000 4.3264 0.000705163
-492100 6.65547 1.41775e-05
-492200 6.48022 1.90225e-05
-492300 4.81685 0.000309743
-492400 6.00771 4.20223e-05
-492500 7.14515 6.23547e-06
-492600 3.24667 0.00431375
-492700 2.12798 0.0281708
-492800 1.97628 0.0363336
-492900 -0.045984 1.08019
-493000 3.43342 0.00315361
-493100 2.75832 0.009786
-493200 2.87362 0.00806513
-493300 5.20291 0.000162092
-493400 5.26318 0.000146506
-493500 3.90856 0.00142128
-493600 2.76385 0.00969576
-493700 6.90011 9.40553e-06
-493800 6.38187 2.24341e-05
-493900 3.7033 0.00200542
-494000 2.31855 0.0204634
-494100 6.51059 1.80775e-05
-494200 2.83777 0.00856502
-494300 2.47369 0.0157746
-494400 5.74606 6.51758e-05
-494500 3.76606 0.00180504
-494600 6.24522 2.82134e-05
-494700 2.78871 0.00929977
-494800 3.59889 0.00238926
-494900 2.92681 0.00737681
-495000 6.57773 1.6152e-05
-495100 17.2365 2.77629e-13
-495200 3.65961 0.00215792
-495300 6.40572 2.15544e-05
-495400 5.91188 4.93499e-05
-495500 0.930471 0.209975
-495600 2.40064 0.0178309
-495700 2.53907 0.0141361
-495800 4.10037 0.00103026
-495900 6.1682 3.21044e-05
-496000 5.94484 4.66956e-05
-496100 3.58063 0.00246359
-496200 2.4193 0.0172814
-496300 -0.00975697 1.0165
-496400 3.34638 0.00364936
-496500 3.78834 0.00173882
-496600 6.08382 3.69857e-05
-496700 3.93349 0.00136306
-496800 5.79879 5.9659e-05
-496900 7.05949 7.19908e-06
-497000 2.62268 0.0122863
-497100 5.92215 4.85074e-05
-497200 3.80629 0.00168725
-497300 6.35337 2.35328e-05
-497400 6.67456 1.37307e-05
-497500 5.38553 0.000119324
-497600 4.41223 0.00061061
-497700 3.32246 0.00379874
-497800 3.86152 0.00153797
-497900 4.13166 0.000977574
-498000 4.02439 0.0011703
-498100 2.5866 0.0130529
-498200 4.86221 0.000287053
-498300 3.99285 0.00123388
-498400 3.26204 0.00420394
-498500 5.24063 0.000152154
-498600 5.12128 0.000185879
-498700 6.40102 2.17248e-05
-498800 6.90061 9.39763e-06
-498900 6.69017 1.33758e-05
-499000 8.26271 9.56637e-07
-499100 3.45466 0.00304322
-499200 6.19092 3.09042e-05
-499300 4.76932 0.000335451
-499400 3.73508 0.00190132
-499500 8.03119 1.41061e-06
-499600 3.86533 0.00152816
-499700 4.00729 0.00120434
-499800 3.60285 0.00237347
-499900 5.16646 0.000172312
-500000 3.01322 0.00638138
diff --git a/examples/USER/fep/CH4-CF4/bar10/in.bar10.lmp b/examples/USER/fep/CH4-CF4/bar10/in.bar10.lmp
index c00a838c46..da06ae0918 100644
--- a/examples/USER/fep/CH4-CF4/bar10/in.bar10.lmp
+++ b/examples/USER/fep/CH4-CF4/bar10/in.bar10.lmp
@@ -16,74 +16,63 @@ pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10
 pair_modify tail yes
 kspace_style pppm 1.0e-4
 
-pair_coeff    1    1  none  # CF-C CF-C
-pair_coeff    1    2  none  # CF-C HD-
-pair_coeff    1    3  none  # CF-C F-D
+pair_coeff    1    1  lj/cut/coul/long    0.0660   3.5000  # CF-C CF-C
+pair_coeff    1    2  lj/cut/coul/long    0.0445   2.9580  # CF-C HD-
+pair_coeff    1    3  lj/cut/coul/long    0.0591   3.2133  # CF-C F-D
 pair_coeff    1    4  lj/cut/coul/long    0.0000   1.8708  # CF-C Hw
 pair_coeff    1    5  lj/cut/coul/long    0.1013   3.3286  # CF-C Ow
-pair_coeff    2    2  none  # HD- HD-
-pair_coeff    2    3  none  # HD- F-D
+pair_coeff    2    2  lj/cut/coul/long    0.0300   2.5000  # HD- HD-
+pair_coeff    2    3  lj/cut/coul/long    0.0399   2.7157  # HD- F-D
 pair_coeff    2    4  lj/cut/coul/long/soft    0.0000   1.5811  0.0  # HD- Hw
 pair_coeff    2    5  lj/cut/coul/long/soft    0.0683   2.8131  0.0  # HD- Ow
-pair_coeff    3    3  none  # F-D F-D
+pair_coeff    3    3  lj/cut/coul/long    0.0530   2.9500  # F-D F-D
 pair_coeff    3    4  lj/cut/coul/long/soft    0.0000   1.7176  1.0  # F-D Hw
 pair_coeff    3    5  lj/cut/coul/long/soft    0.0908   3.0559  1.0  # F-D Ow
 pair_coeff    4    4  lj/cut/coul/long    0.0000   1.0000  # Hw Hw
 pair_coeff    4    5  lj/cut/coul/long    0.0000   1.7792  # Hw Ow
 pair_coeff    5    5  lj/cut/coul/long    0.1554   3.1655  # Ow Ow
 
-variable nsteps equal 500000
-variable nprint equal ${nsteps}/500
-variable ndump equal ${nsteps}/100
-# variable nrestart equal ${nsteps}/10
-
-variable temp equal 300.0
-variable press equal 1.0
+variable TK equal 300.0
+variable PBAR equal 1.0
 
 neighbor 2.0 bin
 
-timestep 2.0
+timestep 1.0
 
-velocity all create ${temp} 12345
+velocity all create ${TK} 12345
 
-thermo_style multi
-thermo ${nprint}
+fix SHAKE all shake 0.0001 20 0 b 3 a 4
 
-fix fSHAKE all shake 0.0001 20 ${nprint} b 3 a 4
+fix NPT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 500
 
-fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500
+thermo_style custom step cpu etotal ke pe evdwl ecoul elong temp press vol density
+thermo 1000
 
 run 200000
+
 reset_timestep 0
+unfix NPT
+fix NVT all nvt temp ${TK} ${TK} 100
 
-variable dlambda equal  1.0
-variable minusdl equal -1.0
-variable dqC equal -0.24*v_dlambda+0.48*(1.0-v_dlambda)
-variable dqH equal  0.06*v_dlambda
-variable dqF equal -0.12*(1.0-v_dlambda)
+variable dlambda equal -1.0
+variable minusdl equal  1.0
+variable dqC equal  (0.48+0.24)*v_dlambda
+variable dqH equal -0.06*v_dlambda
+variable dqF equal -0.12*v_dlambda
 
-compute cFEP all fep ${temp} &
-    pair lj/cut/coul/long/soft lambda 2 4*5 v_dlambda &
-    pair lj/cut/coul/long/soft lambda 3 4*5 v_minusdl &
+compute FEP all fep ${TK} &
+    pair lj/cut/coul/long/soft lambda 2 4*5 v_minusdl &
+    pair lj/cut/coul/long/soft lambda 3 4*5 v_dlambda &
     atom charge 1 v_dqC &
     atom charge 2 v_dqH &
     atom charge 3 v_dqF
 
-fix fFEP all ave/time 1 1 100 c_cFEP[1] c_cFEP[2] file bar10.lmp
+fix FEP all ave/time 1 1 100 c_FEP[1] c_FEP[2] file bar10.fep
 
+dump TRAJ all custom 5000 dump.lammpstrj id mol type element xu yu zu
+dump_modify TRAJ element C H F H O
 
-# compute cRDF all rdf 100 1 1
-# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector
-
-# compute cMSD all msd
-# fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
-
-dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
-dump_modify dCONF element C H F H O
-
-# restart ${nrestart} restart.*.lmp
-
-run ${nsteps}
+run 500000
 
 # write_restart restart.*.lmp
 write_data data.*.lmp
diff --git a/examples/USER/fep/CH4-CF4/bar10/log.ber10 b/examples/USER/fep/CH4-CF4/bar10/log.ber10
new file mode 100644
index 0000000000..3a30d4c8bf
--- /dev/null
+++ b/examples/USER/fep/CH4-CF4/bar10/log.ber10
@@ -0,0 +1,978 @@
+LAMMPS (24 Dec 2020)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/lammps/src/comm.cpp:94)
+  using 1 OpenMP thread(s) per MPI task
+# created by fftool
+
+units real
+boundary p p p
+
+atom_style full
+bond_style harmonic
+angle_style harmonic
+special_bonds lj/coul 0.0 0.0 0.5
+
+read_data data.1.lmp
+Reading data file ...
+  orthogonal box = (-13.443762 -13.443762 -13.443762) to (13.443762 13.443762 13.443762)
+  2 by 2 by 3 MPI processor grid
+  reading atoms ...
+  1089 atoms
+  scanning bonds ...
+  1 = max bonds/atom
+  scanning angles ...
+  28 = max angles/atom
+  reading bonds ...
+  728 bonds
+  reading angles ...
+  388 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0.5     
+  special bond factors coul:  0        0        0.5     
+     8 = max # of 1-2 neighbors
+     7 = max # of 1-3 neighbors
+     7 = max # of 1-4 neighbors
+     8 = max # of special neighbors
+  special bonds CPU = 0.001 seconds
+  read_data CPU = 0.014 seconds
+# read_restart restart.*.lmp
+# reset_timestep 0
+
+pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
+pair_modify tail yes
+kspace_style pppm 1.0e-4
+
+pair_coeff    1    1  lj/cut/coul/long    0.0660   3.5000  # CF-C CF-C
+pair_coeff    1    2  lj/cut/coul/long    0.0445   2.9580  # CF-C HD-
+pair_coeff    1    3  lj/cut/coul/long    0.0591   3.2133  # CF-C F-D
+pair_coeff    1    4  lj/cut/coul/long    0.0000   1.8708  # CF-C Hw
+pair_coeff    1    5  lj/cut/coul/long    0.1013   3.3286  # CF-C Ow
+pair_coeff    2    2  lj/cut/coul/long    0.0300   2.5000  # HD- HD-
+pair_coeff    2    3  lj/cut/coul/long    0.0399   2.7157  # HD- F-D
+pair_coeff    2    4  lj/cut/coul/long/soft    0.0000   1.5811  0.0  # HD- Hw
+pair_coeff    2    5  lj/cut/coul/long/soft    0.0683   2.8131  0.0  # HD- Ow
+pair_coeff    3    3  lj/cut/coul/long    0.0530   2.9500  # F-D F-D
+pair_coeff    3    4  lj/cut/coul/long/soft    0.0000   1.7176  1.0  # F-D Hw
+pair_coeff    3    5  lj/cut/coul/long/soft    0.0908   3.0559  1.0  # F-D Ow
+pair_coeff    4    4  lj/cut/coul/long    0.0000   1.0000  # Hw Hw
+pair_coeff    4    5  lj/cut/coul/long    0.0000   1.7792  # Hw Ow
+pair_coeff    5    5  lj/cut/coul/long    0.1554   3.1655  # Ow Ow
+
+variable TK equal 300.0
+variable PBAR equal 1.0
+
+neighbor 2.0 bin
+
+timestep 1.0
+
+velocity all create ${TK} 12345
+velocity all create 300 12345
+
+fix SHAKE all shake 0.0001 20 0 b 3 a 4
+       0 = # of size 2 clusters
+       0 = # of size 3 clusters
+       0 = # of size 4 clusters
+     360 = # of frozen angles
+  find clusters CPU = 0.001 seconds
+
+fix NPT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 500
+fix NPT all npt temp 300 ${TK} 100 iso ${PBAR} ${PBAR} 500
+fix NPT all npt temp 300 300 100 iso ${PBAR} ${PBAR} 500
+fix NPT all npt temp 300 300 100 iso 1 ${PBAR} 500
+fix NPT all npt temp 300 300 100 iso 1 1 500
+
+thermo_style custom step cpu etotal ke pe evdwl ecoul elong temp press vol density
+thermo 1000
+
+run 200000
+PPPM initialization ...
+  using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339)
+  G vector (1/distance) = 0.27021277
+  grid = 15 15 15
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.016919794
+  estimated relative force accuracy = 5.0953457e-05
+  using double precision FFTW3
+  3d grid and FFT values/proc = 2352 450
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12
+  ghost atom cutoff = 12
+  binsize = 6, bins = 5 5 5
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair lj/cut/coul/long, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (2) pair lj/cut/coul/long/soft, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (3) neighbor class addition, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 16.37 | 16.38 | 16.39 Mbytes
+Step CPU TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Volume Density 
+       0            0    796.45148     972.9364   -176.48492   -201.60386    19459.424   -19434.493    448.35165    1111.1116    19438.038   0.56189244 
+    1000    2.1178791    -3137.174    617.28966   -3754.4636    775.70717    15120.529   -19651.539    284.46138    234.96113    13590.248    0.8036709 
+    2000    4.2998645   -3276.4234    641.32256   -3917.7459    751.03162    14987.012   -19657.347    295.53631    74.246561    11384.231   0.95940486 
+    3000     7.006056   -3344.7647    655.67451   -4000.4393    722.61082    14934.713   -19658.889    302.15002   -668.98748    11199.256   0.97525111 
+    4000     10.02948   -3329.3372    669.38236   -3998.7196    766.90691    14892.648   -19659.221    308.46691    68.476393    11084.228   0.98537187 
+    5000    12.984913   -3284.8346    666.24224   -3951.0768    733.71768     14973.11   -19659.051    307.01987   -210.71817     11079.93    0.9857541 
+    6000    16.029939   -3332.7706    677.96139    -4010.732    776.73605    14869.568   -19658.321    312.42032   -28.984996    11188.825    0.9761603 
+    7000    19.136439   -3385.9008    636.92323    -4022.824    822.09215    14809.969   -19655.868    293.50899     1315.174    10872.656    1.0045463 
+    8000    22.173472   -3432.7582    652.13946   -4084.8977    792.90184     14784.77   -19663.308    300.52098    171.74504    10831.335    1.0083786 
+    9000    25.209932   -3372.9394    642.79844   -4015.7378     763.7926    14877.365   -19657.892    296.21642    11.438126    11015.783   0.99149436 
+   10000    28.247756     -3360.95    640.53103    -4001.481    743.68857    14914.633   -19660.894    295.17155   -528.65739    11106.753   0.98337356 
+   11000    30.860672   -3374.6046    640.08549   -4014.6901    771.61231    14872.599   -19660.053    294.96623    564.27238     10727.24    1.0181638 
+   12000    33.052395   -3311.3632    660.50157   -3971.8648    731.94432     14956.66   -19661.422    304.37444    313.33466    10696.648    1.0210757 
+   13000    35.970903   -3381.3113    630.21256   -4011.5238    777.09053    14871.001   -19660.806    290.41656    459.90117    10755.303    1.0155071 
+   14000    38.723028   -3387.9258     655.6625   -4043.5883    787.87261    14826.636   -19660.279    302.14448    426.93604    10896.563    1.0023424 
+   15000    40.893905   -3361.1521     639.7612   -4000.9133    758.28261    14898.477   -19660.825    294.81679    521.84404    10657.942    1.0247838 
+   16000    43.856431   -3389.8388    648.73303   -4038.5718    784.89421    14837.725   -19663.587    298.95122    412.49791    10870.751    1.0047224 
+   17000     46.91645   -3285.5184    682.68662    -3968.205    741.24607    14949.552   -19660.579    314.59782   -63.901957    10925.109    0.9997234 
+   18000    49.882524   -3365.6832    637.27623   -4002.9594    791.30655     14863.23   -19659.828    293.67166     538.9356    10937.273   0.99861148 
+   19000    52.815576   -3366.8362    657.17381     -4024.01    694.04208    14939.215   -19658.372    302.84093   -1442.5502    11094.009   0.98450314 
+   20000    55.389913   -3308.9271    649.27421   -3958.2013    775.93001    14922.481   -19659.267    299.20061    421.60633    11169.626   0.97783819 
+   21000    58.448587   -3302.9713    641.44437   -3944.4157    731.65794    14982.087   -19659.037    295.59244    251.20854    10751.099    1.0159042 
+   22000    61.115549   -3346.4921    641.46103   -3987.9531    753.77802    14916.096   -19660.744    295.60011    195.02526        10960   0.99654075 
+   23000    63.986095   -3422.1086    620.26433   -4042.3729    719.41672     14895.98    -19661.32    285.83218   -1036.0805    10978.961   0.99481974 
+   24000    66.868286   -3396.7679    637.73877   -4034.5067    745.48672     14877.62    -19660.48    293.88481   -809.38908    10989.643   0.99385275 
+   25000    69.797902   -3378.7951     650.6991   -4029.4942    729.11489    14897.401   -19659.346    299.85723   -532.89655    10883.067    1.0035854 
+   26000    72.764559   -3351.6229    652.65669   -4004.2796    754.53302      14898.1    -19660.62    300.75933    157.46894    10749.611    1.0160449 
+   27000    75.485748   -3400.3587    650.92745   -4051.2861    711.19845    14895.279   -19659.918    299.96246    -922.0713    10696.232    1.0211154 
+   28000    78.462542   -3356.5518    635.11283   -3991.6647    702.75571    14964.179   -19660.204    292.67471   -973.07424    10904.906    1.0015755 
+   29000    81.366015    -3307.582    666.28725   -3973.8692    731.92317    14949.657    -19660.65    307.04061    -863.1943    11225.601   0.97296234 
+   30000    84.082358   -3368.8316    643.31549   -4012.1471    802.01738    14843.665   -19661.651    296.45469    957.26649    10894.386    1.0025427 
+   31000    87.190999    -3355.936    671.05142   -4026.9874    694.84192    14934.614   -19660.355    309.23605   -1301.8085    10922.006    1.0000074 
+   32000    90.239238   -3345.4858    643.00118    -3988.487    778.89782    14889.278   -19660.588    296.30985    305.63786    11032.199   0.99001903 
+   33000    93.226909   -3419.9279    632.32372   -4052.2516    756.57014    14848.636    -19660.89    291.38943   -76.447605     10879.01    1.0039596 
+   34000     96.33186   -3420.1024    623.14171   -4043.2441    751.20343    14862.222   -19660.979    287.15815     -148.789    10614.673    1.0289613 
+   35000    99.443988   -3353.8647    632.01734    -3985.882    780.36142    14889.507    -19659.01    291.24824    678.64872    10870.554    1.0047406 
+   36000    102.51277   -3370.0618    643.51208   -4013.5739    712.54896    14932.507   -19661.648    296.54529   -411.21947    10611.433    1.0292754 
+   37000    105.59828   -3318.6433    671.86768    -3990.511    760.44583    14905.105   -19658.819     309.6122    196.83869    10834.069    1.0081241 
+   38000    108.65175   -3439.7997    617.00503   -4056.8047    773.64719    14825.726   -19658.711    284.33022     105.3722      10804.5    1.0108832 
+   39000    111.02193   -3386.6339    619.69162   -4006.3255      735.039    14915.866   -19659.301    285.56827   -446.75015    10943.426   0.99805009 
+   40000    112.98373   -3338.6751    635.35829   -3974.0334    751.24796    14932.847   -19661.768    292.78783   -121.74161    10929.734   0.99930036 
+   41000    115.30444   -3392.8122     614.8572   -4007.6694    782.56019    14864.231   -19659.035    283.34045    109.96354    10991.424   0.99369166 
+   42000    118.15943   -3308.2678    662.12443   -3970.3922    758.45574    14929.768   -19660.036    305.12229    713.21311    10815.234    1.0098798 
+   43000    120.79268   -3355.3102    663.85047   -4019.1607     723.0514    14914.088   -19660.209    305.91769   -556.96188    10852.855    1.0063791 
+   44000    123.36549   -3356.5852     635.2663   -3991.8515    754.13718    14908.356   -19659.548    292.74544    30.252306    10880.608    1.0038122 
+   45000    126.20012   -3426.3463    653.50487   -4079.8511    790.29635    14786.089   -19660.139    301.15019    148.55058    10936.139   0.99871511 
+   46000    128.97374   -3358.9948     662.1605   -4021.1553    822.98948    14814.483   -19662.356    305.13891    1349.0304    10891.638    1.0027956 
+   47000     131.6911    -3378.361    640.67429   -4019.0353    730.44178    14904.995   -19657.818    295.23757   -770.15494     10973.41   0.99532297 
+   48000    134.63109   -3363.4208    644.52315   -4007.9439    776.53018     14865.65   -19654.803    297.01121    305.34819     10913.83    1.0007566 
+   49000    137.71877   -3344.4615    657.51347    -4001.975    709.17096    14942.387   -19658.102    302.99745    -919.6298    11243.786   0.97138872 
+   50000     140.7368   -3306.6349    669.53942   -3976.1743    752.62992    14925.712   -19656.494    308.53929    104.49198    11033.542    0.9898985 
+   51000    143.73874   -3392.0071    639.56133   -4031.5684    745.50903    14882.159   -19662.125    294.72469   -265.30701    10700.343     1.020723 
+   52000    146.56798   -3373.4189    669.84157   -4043.2605    725.93743    14888.295   -19661.363    308.67852   -917.92603    10999.903   0.99292576 
+   53000    149.55431   -3377.7021    642.32073   -4020.0228    737.30969    14901.838    -19661.96    295.99628   -263.96717    10818.735     1.009553 
+   54000    152.64117   -3412.5078    617.74315   -4030.2509    745.34154    14882.297   -19660.095    284.67036   -446.20999    10765.806    1.0145164 
+   55000    155.71151   -3352.7615    622.65814   -3975.4196    717.04474    14965.397   -19659.572     286.9353   -179.10108    10813.642    1.0100285 
+   56000     158.7384   -3343.8978    643.21129    -3987.109    730.66799    14938.507   -19661.471    296.40667   -145.08058    10838.232    1.0077369 
+   57000    160.87305    -3295.437     708.4704   -4003.9074     761.2564    14889.628   -19656.979    326.47958   -294.25895    11176.799    0.9772106 
+   58000     163.5422   -3394.2471    655.27691    -4049.524    704.24611    14905.439   -19660.595    301.96679   -917.06631    10740.251    1.0169303 
+   59000    166.34066   -3302.8206    672.33898   -3975.1595    757.72324     14922.73   -19658.448    309.82939    854.45339    10575.151    1.0328067 
+   60000    169.48977   -3341.0939     662.1191    -4003.213     766.3794    14890.225   -19662.226    305.11983   -136.18004    10977.619   0.99494137 
+   61000    172.58247   -3323.4989      656.215   -3979.7139    735.32243     14938.56   -19656.229    302.39909   -285.59711    10946.011   0.99781434 
+   62000    175.67488   -3393.8797    637.22448   -4031.1042    788.64265    14836.228   -19657.771    293.64781    410.69713    10904.798    1.0015855 
+   63000    178.78131   -3368.1252    623.65859   -3991.7838    755.12112    14908.671   -19657.575    287.39634   -167.31766    11063.632   0.98720622 
+   64000    181.95298   -3346.6346    663.67839    -4010.313    749.07041    14895.147   -19657.919    305.83839   -26.482046    10976.734   0.99502152 
+   65000    185.02987   -3308.8676    652.86466   -3961.7322    749.90861    14947.123   -19660.254    300.85517    136.75536    11086.941   0.98513082 
+   66000    188.06708   -3298.4838    654.23713   -3952.7209    736.72641    14965.464   -19659.748    301.48763   -130.65309    10997.362    0.9931552 
+   67000    190.85832   -3333.1479    674.93693   -4008.0849    702.12741    14947.279   -19661.338    311.02659   -1078.8851    11050.457   0.98838329 
+   68000    192.76139   -3278.0242    668.63576     -3946.66    688.83538    15019.323    -19658.79    308.12286    -831.5252     11079.96    0.9857515 
+   69000    195.00463   -3316.8045    648.51037   -3965.3149    701.22978    14992.019   -19661.247    298.84861   -1072.5124    11208.403   0.97445521 
+   70000    197.88957   -3349.0176    670.22471   -4019.2424    750.02725     14886.77   -19658.826    308.85508   -16.730915    10940.653   0.99830305 
+   71000    199.82707   -3371.1933     639.5987    -4010.792    775.22378     14868.66   -19658.897    294.74191    694.31109    10718.745    1.0189707 
+   72000    202.33645   -3355.7001    641.65852   -3997.3586    739.74012    14917.846   -19658.191    295.69112   -268.62285    10755.576    1.0154814 
+   73000    205.17044    -3376.499    633.34827   -4009.8473    728.45963    14919.091   -19660.755    291.86157   -1056.8005    11043.623   0.98899494 
+   74000    207.88122    -3386.081    644.38668   -4030.4677    749.61041    14877.149   -19661.706    296.94832   -191.36624    10937.661   0.99857607 
+   75000    210.72045   -3358.8629    640.51413    -3999.377    789.26274    14864.461   -19658.184    295.16376    505.51476    10826.242     1.008853 
+   76000    213.67789   -3388.8683    654.12881   -4042.9971    804.39569    14804.781   -19657.153    301.43772    1297.3519    10529.123    1.0373216 
+   77000    216.79663   -3357.1653    669.61102   -4026.7764     759.9809    14870.965   -19662.538    308.57228     317.9752    10728.406    1.0180531 
+   78000    219.87387   -3381.1822    630.48763   -4011.6698    733.10358    14913.112   -19659.789    290.54331   -684.10012    10981.061   0.99462945 
+   79000    222.90491   -3326.1204    663.99093   -3990.1113    732.60198    14935.007   -19660.353    305.98241    -135.8725    10981.954    0.9945486 
+   80000    225.96147   -3379.6217    656.04765   -4035.6693    751.71458    14869.506   -19662.118    302.32196    56.565926     10661.81     1.024412 
+   81000    229.10066   -3357.5334    641.77888   -3999.3123    739.88923    14916.649   -19661.458    295.74659   -653.71401     10912.05    1.0009198 
+   82000    232.14074   -3334.4311    657.29638   -3991.7275    747.59119    14918.339   -19661.799    302.89741    251.73339    10870.103    1.0047823 
+   83000    235.23213   -3417.3168    628.27286   -4045.5897    719.93427    14889.812   -19657.317     289.5227   -996.00116    10944.185   0.99798083 
+   84000    238.31303   -3394.3696    649.15959   -4043.5291    763.98012    14847.394   -19657.368    299.14779   -454.13625    11085.054   0.98529844 
+   85000    241.37181   -3324.7667     690.5945   -4015.3612    793.73448    14844.258   -19657.275    318.24195     976.7504    10806.249    1.0107195 
+   86000    244.44614   -3381.9285    663.55685   -4045.4854    796.69708    14815.479   -19659.947    305.78238    1000.4997    10779.733    1.0132057 
+   87000    246.83979   -3378.8578    675.88866   -4054.7465    755.04157    14847.331   -19660.783    311.46516   -516.90953    10896.479    1.0023501 
+   88000    249.12724   -3346.2594    664.68172   -4010.9411    797.70685    14850.756   -19662.047    306.30075    661.14928    10980.764   0.99465633 
+   89000      251.624   -3324.8167    658.82016   -3983.6368    682.94666    14992.076   -19660.096     303.5996   -941.73884    10829.559     1.008544 
+   90000    254.09263    -3323.619    653.91771   -3977.5367    718.47403    14963.289   -19661.073    301.34044   -784.33167    11149.975   0.97956151 
+   91000    257.11595   -3360.1679    635.52364   -3995.6916    762.08329    14896.628   -19658.028    292.86403    -203.5482    11141.502   0.98030647 
+   92000    260.11259    -3333.994    666.22741   -4000.2214    780.85767    14874.475   -19658.425    307.01304    267.99257    11205.853   0.97467696 
+   93000    263.16704   -3330.4971    651.12942   -3981.6265    733.87532    14940.996     -19659.1    300.05553   -526.24523    11044.333   0.98893131 
+   94000    265.31599   -3354.5817    664.39741   -4018.9791    754.99855    14882.393   -19659.307    306.16973   -780.32893    11367.948   0.96077912 
+   95000    267.65193   -3312.1413    655.16877   -3967.3101    716.81709    14972.147   -19659.775    301.91696   -492.99968    10918.007    1.0003736 
+   96000    270.66601   -3334.6146    665.03826   -3999.6528     782.1841    14873.628   -19657.366    306.46505    866.90593    10819.828    1.0094511 
+   97000    273.68623   -3360.8095    640.85175   -4001.6612    762.98405    14892.357    -19659.69    295.31934    170.74108    10794.795    1.0117919 
+   98000    276.72169   -3317.8301     656.1979    -3974.028    784.12965    14901.217   -19661.303     302.3912    502.89547    11074.333   0.98625233 
+   99000    279.75079   -3365.3336    620.04757   -3985.3812    725.83981    14947.068   -19660.647    285.73229    -599.5875    11059.812   0.98754724 
+  100000    282.87128   -3424.2223    625.13175    -4049.354    784.54333    14823.791    -19659.33     288.0752     236.8686    10730.603    1.0178446 
+  101000    285.88363   -3384.9158    635.04518    -4019.961    718.59682    14919.391   -19660.143    292.64354   -585.17723     10704.74    1.0203038 
+  102000    288.81563     -3389.21    642.27452   -4031.4845    756.97025    14870.747     -19661.6    295.97499   -71.057469    10883.364     1.003558 
+  103000    291.91444   -3382.5023    653.83898   -4036.3412    805.70766    14815.581   -19661.431    301.30416    1269.1149    10581.745    1.0321631 
+  104000    295.04233   -3394.9283    648.60109   -4043.5294    753.89542    14861.136   -19661.466    298.89042    304.11019     10611.67    1.0292524 
+  105000    298.08057    -3359.698    662.48213   -4022.1802    728.98523    14905.232   -19660.332    305.28712   -465.30457    10748.747    1.0161266 
+  106000    301.14341   -3354.9197    647.65812   -4002.5778    805.62025    14847.558   -19658.489    298.45588      1173.77    10893.186    1.0026531 
+  107000    304.22724   -3320.6917      684.932   -4005.6237    725.70763    14926.639   -19660.362    315.63254   -482.72539    10946.895   0.99773376 
+  108000    307.35086   -3392.2613    651.11147   -4043.3728    805.84675    14805.912   -19657.462    300.04726     809.6814     10823.66    1.0090936 
+  109000    310.36709   -3344.4238    651.61485   -3996.0386    739.02643    14919.441   -19658.097    300.27923   -436.46078    10972.534   0.99540243 
+  110000    313.41225   -3347.1202    649.42072   -3996.5409    770.11624     14887.39   -19658.593    299.26812     330.9828     10922.97   0.99991918 
+  111000    316.44194   -3353.7911    667.73954   -4021.5306    672.89881    14963.638   -19661.828    307.70986   -1882.6261    11055.042   0.98797331 
+  112000    319.53953   -3350.3916    647.27266   -3997.6642    756.63903    14901.965   -19659.112    298.27825   -238.23736    11055.706   0.98791398 
+  113000    322.62885   -3309.2625    650.72133   -3959.9838    710.21281     14984.97   -19658.662    299.86747    -158.9845    10840.924    1.0074867 
+  114000    325.71347   -3384.6902    630.89701   -4015.5872     762.8435    14879.769   -19659.874    290.73197    111.63981    10913.585     1.000779 
+  115000    328.73526   -3287.8822    694.22546   -3982.1077    716.31133    14956.653    -19657.98    319.91518   -1156.6803    11286.825   0.96768463 
+  116000    331.53563    -3315.983    656.47561   -3972.4586    795.74337     14890.57   -19661.354    302.51918    753.65832    11018.041   0.99129117 
+  117000     334.4488    -3348.667    625.25174   -3973.9187    790.55913    14892.915   -19661.033    288.13049    566.42984    11065.292   0.98705817 
+  118000     337.4592   -3366.9224    635.82586   -4002.7482    755.38856    14899.869   -19662.229    293.00329   -198.51408    10911.276    1.0009907 
+  119000    340.35852   -3305.0654    660.63677   -3965.7021    711.52258    14979.052   -19658.369    304.43674   -86.614123    10743.749    1.0165993 
+  120000    343.23717   -3417.3375    622.00605   -4039.3435    727.77649    14893.102   -19663.165    286.63481   -293.14217    10654.377    1.0251268 
+  121000    346.01542    -3357.918    674.81593   -4032.7339    727.11428    14898.167   -19660.766    310.97082   -633.79575     10835.61    1.0079808 
+  122000    348.93624   -3360.3317    665.07838   -4025.4101    759.26263    14874.623   -19662.174    306.48354    151.45003     10693.31    1.0213944 
+  123000    351.99912   -3412.0181    640.67875   -4052.6968    766.08001     14839.24   -19660.259    295.23962    205.95885    10702.635    1.0205044 
+  124000    355.04022   -3278.8311    635.89219   -3914.7233    671.15345    15070.182   -19658.449    293.03386   -1183.6781    11054.982   0.98797871 
+  125000    358.16591   -3386.4029    640.18891   -4026.5918    784.78353    14843.728   -19659.099    295.01389    325.74695    10893.562    1.0026185 
+  126000    361.15058   -3433.9016    622.38584   -4056.2875    727.37366    14876.347   -19663.451    286.80982   -1038.9896     10946.28   0.99778985 
+  127000    364.11465   -3349.3076     655.0774    -4004.385    763.37375     14883.51   -19656.035    301.87485    -218.4718    11085.104   0.98529401 
+  128000    367.05631   -3339.0931    626.19766   -3965.2907    720.96067    14969.801   -19659.646     288.5664   -859.58403    11164.212   0.97831242 
+  129000    369.82577   -3346.5322    680.51576    -4027.048    771.13094    14859.986   -19661.265    313.59744      324.004    10891.283    1.0028283 
+  130000    372.57168   -3439.7255     635.6154   -4075.3409    805.01634    14776.315   -19661.649    292.90631   -115.49488    10939.054   0.99844891 
+  131000    375.32325   -3307.7761    691.75317   -3999.5293    755.30916    14905.425   -19663.215     318.7759    81.880397    10887.391    1.0031868 
+  132000    378.09982   -3388.2977    654.22524   -4042.5229    747.15553     14867.45    -19660.76    301.48216    190.52151     10651.19    1.0254334 
+  133000    380.94449     -3384.94    654.35668   -4039.2967     748.8742    14870.882   -19661.092    301.54273   -541.01657    10844.487    1.0071557 
+  134000     383.7839   -3407.6402    624.84343   -4032.4836    774.97903    14849.539   -19661.683    287.94234    133.81081    10844.896    1.0071177 
+  135000    386.61704   -3359.6634    670.10754    -4029.771    756.31413    14870.242   -19659.474    308.80109    63.113655    10821.315    1.0093123 
+  136000    389.46211    -3382.261    630.92636   -4013.1873    734.67421     14905.21   -19659.114    290.74549   -1083.8007    11063.719   0.98719851 
+  137000    392.24723   -3365.9813    634.50886   -4000.4901    741.17998    14915.079   -19659.506    292.39639   -187.81356    10923.406   0.99987926 
+  138000    395.03504   -3353.7085    646.75511   -4000.4636    815.12165    14837.948   -19657.096    298.03975    1649.4459    10668.284    1.0237904 
+  139000    397.89795   -3380.2196     634.4666   -4014.6862    742.16735     14900.35   -19660.374    292.37692   -319.39752     10786.89    1.0125335 
+  140000    400.66819   -3330.5989     657.0196   -3987.6185    752.66316    14914.623   -19659.716    302.76986   -318.68873    11131.675   0.98117194 
+  141000    403.54006   -3367.4498    603.19547   -3970.6452     824.1362     14862.08   -19660.738    277.96646    1438.5379    11070.588   0.98658599 
+  142000    406.35918   -3330.7577    668.74521   -3999.5029    664.85502    14989.466   -19657.795     308.1733   -1862.2996    11088.891   0.98495754 
+  143000    409.19765   -3381.7701    608.32915   -3990.0993    723.50214    14945.969    -19662.92    280.33218   -633.19689    10906.717    1.0014092 
+  144000    412.07612   -3410.3169    628.35826   -4038.6751    757.63746    14855.963   -19657.484    289.56205   -187.13502     10826.37    1.0088411 
+  145000    414.91289   -3365.3473    647.06629   -4012.4136     742.0013    14903.442   -19661.697    298.18315   -421.16208    10987.066   0.99408582 
+  146000    417.77049   -3376.8539    654.17852   -4031.0324    715.49185    14910.393   -19661.789    301.46063   -852.17172    10701.136    1.0206474 
+  147000    420.69489   -3257.5396    700.88336    -3958.423    732.69568    14967.053   -19661.415     322.9833    307.93031    10890.859    1.0028674 
+  148000     423.5606   -3370.6566    640.17598   -4010.8326    741.48808    14901.667    -19659.35    295.00793   -431.04255     10981.29   0.99460872 
+  149000    426.41536   -3417.4353    636.74525   -4054.1806    762.29561    14838.793   -19659.835    293.42697    170.63908    10545.441    1.0357165 
+  150000    429.22737   -3374.4532     645.7685   -4020.2217    740.60439    14897.529   -19661.726    297.58509   -284.00874      10834.9    1.0080469 
+  151000    432.06296    -3342.683    650.39477   -3993.0778    741.32188    14921.249   -19659.531    299.71699    265.34275    10596.239    1.0307513 
+  152000    434.70681   -3339.9678     666.9058   -4006.8736    781.55709    14865.062   -19658.412    307.32565    304.09161    10927.201     0.999532 
+  153000    437.64467   -3392.5258    654.42152   -4046.9474     755.1475    14853.388   -19658.578    301.57261   -139.79905    10815.536    1.0098517 
+  154000    440.59104   -3379.9628    643.77563   -4023.7385    810.93581    14822.067   -19661.222    296.66673    951.32837    10934.923   0.99882612 
+  155000    443.79125    -3387.157     653.5319   -4040.6889    719.87271    14896.957   -19660.533    301.16265   -1187.5171    11026.766   0.99050682 
+  156000    446.90223   -3337.9608    646.62242   -3984.5832     745.0894    14927.653   -19659.671     297.9786   -157.20261    10938.792   0.99847283 
+  157000    450.17421   -3355.7815    643.98662   -3999.7681    814.39316    14841.752   -19660.628    296.76397    1175.8758    10966.876   0.99591594 
+  158000    453.38203   -3278.6076    662.68104   -3941.2886    771.39393    14943.059   -19659.158    305.37879     646.7184    10928.917   0.99937501 
+  159000    456.53875   -3322.9035     673.4448   -3996.3483    816.50684     14843.74   -19660.696    310.33897    1420.1814     10690.96    1.0216189 
+  160000    459.14736   -3359.5945    662.50336   -4022.0979    753.49747    14881.129   -19662.166     305.2969    403.42443    10654.995    1.0250673 
+  161000    462.02353   -3340.2143    660.52013   -4000.7344    833.29527    14821.175   -19658.452    304.38299    1690.2541    10765.107    1.0145823 
+  162000    464.78063   -3315.1616    638.18042    -3953.342    733.51367    14969.511   -19659.934    294.08833   -11.410296    10762.789    1.0148008 
+  163000    467.72185   -3414.8517    660.56527    -4075.417    784.94697    14796.249   -19660.745    304.40379    717.17786    10607.408    1.0296659 
+  164000    470.86361   -3392.5227    635.49213   -4028.0149    744.10606    14885.663   -19659.894    292.84951   -484.79847    10822.346    1.0092161 
+  165000    473.97945   -3370.5939    635.64081   -4006.2347    735.69635    14914.837   -19659.221    292.91802   -366.20675    10732.848    1.0176318 
+  166000    477.00901   -3351.9259    662.73663   -4014.6625    754.47609    14887.005    -19659.53     305.4044    347.92099     10812.13    1.0101698 
+  167000    479.92829   -3324.8585     682.5223   -4007.3808    741.55118    14906.258    -19658.32     314.5221   -312.59063    10986.888     0.994102 
+  168000    483.03934   -3385.9671    608.49721   -3994.4643    799.73792    14864.419   -19661.057    280.40962    996.09172    10734.734     1.017453 
+  169000    486.10721   -3363.1368    666.31755   -4029.4543    798.24615    14831.781   -19662.556    307.05458    1171.7075    10751.753    1.0158424 
+  170000    489.16761   -3340.8253    654.42857   -3995.2538    695.60616    14966.164   -19660.825    301.57586   -1081.5065    10991.874   0.99365107 
+  171000    492.18751   -3369.9132    647.91166   -4017.8249    779.49077    14860.846   -19663.261    298.57271     439.1861    10681.767    1.0224981 
+  172000    495.23199   -3279.0991    675.98169   -3955.0807    808.81599    14890.264   -19657.617    311.50804    2078.4207    10692.897    1.0214338 
+  173000    498.22219   -3346.3465    634.06962   -3980.4161    706.77967    14969.535   -19661.012    292.19398   -500.64414    10818.755    1.0095511 
+  174000    501.25773   -3319.4978    675.05736   -3994.5551    752.95312    14909.169   -19659.612    311.08208   -164.78094    11020.702   0.99105181 
+  175000    504.24479   -3419.6514    623.99952   -4043.6509    719.50252     14892.82   -19659.434    287.55345   -1023.3189    10899.184    1.0021013 
+  176000    507.26801   -3365.6575    658.97556   -4024.6331    779.26542     14853.65   -19661.063    303.67121    452.22531    10739.576    1.0169943 
+  177000    510.34611   -3376.2528    638.11848   -4014.3713    731.62896    14909.638   -19659.342    294.05979   -880.97848    10990.902   0.99373891 
+  178000    513.42892   -3400.8487    673.42455   -4074.2732    832.06208    14749.718   -19659.167    310.32964    1337.4358    10743.509    1.0166219 
+  179000    516.52946   -3316.1651    661.15445   -3977.3195    781.57106    14898.739   -19661.801     304.6753    989.22559    10953.456   0.99713614 
+  180000    519.66411   -3363.0125    622.13259    -3985.145    735.01185    14936.549   -19660.757    286.69312   -724.92051    10938.257   0.99852171 
+  181000    522.76771   -3419.7374    649.38245   -4069.1199    728.39068    14859.398   -19659.343    299.25049   -1000.9797    10906.425     1.001436 
+  182000    526.01134   -3370.1782    639.49004   -4009.6683    740.02839    14907.731   -19660.171    294.69183   -233.58514    10872.834    1.0045299 
+  183000    529.25129   -3390.4796    626.61079   -4017.0904    826.51423    14812.674   -19659.793    288.75678    1627.8211    10689.408    1.0217672 
+  184000    532.54084   -3415.5959    649.88609    -4065.482    793.66482    14798.685   -19661.081    299.48258    417.93747    10885.821    1.0033315 
+  185000    535.72795   -3397.5662    630.39485    -4027.961    768.92995    14859.523   -19659.862    290.50056     383.4633    10701.224     1.020639 
+  186000    538.93875   -3418.3605    649.84969   -4068.2102    783.92147    14804.565   -19659.175     299.4658     72.04256    10797.031    1.0115824 
+  187000    542.08291   -3432.4487    585.95407   -4018.4028     786.2218     14852.57   -19659.276    270.02122    336.11138    10899.119    1.0021074 
+  188000    545.20217   -3373.1116    672.17332   -4045.2849    772.99626    14839.215    -19661.12    309.75305   -58.493651    11043.151   0.98903714 
+  189000     548.2169    -3295.273     668.9156   -3964.1886    703.61731    14987.479   -19657.926    308.25182   -799.25148    11047.547   0.98864366 
+  190000    551.30564   -3414.4996    625.65276   -4040.1524    783.95452    14836.123   -19662.015     288.3153    427.29632     10746.51     1.016338 
+  191000    554.26501     -3347.84    630.45947   -3978.2995    734.98451    14943.479   -19659.113    290.53034   -484.20843    11065.698   0.98702195 
+  192000    557.33857   -3377.5308     624.6704   -4002.2012    777.34284    14876.908   -19658.478     287.8626    393.02771    11017.223   0.99136481 
+  193000    560.33376   -3337.0899    656.75025   -3993.8402    771.40143      14890.2   -19658.528    302.64574    284.94044    10931.971   0.99909588 
+  194000    563.37771   -3373.4236    635.77963   -4009.2032    742.75456    14903.858   -19658.671    292.98199   -591.29578    11133.219   0.98103585 
+  195000    566.21382   -3338.2396    634.71832   -3972.9579    718.30184    14965.507   -19659.862    292.49292    -971.9023    11224.966   0.97301737 
+  196000    569.19125   -3384.8433    613.31046   -3998.1538    792.41129    14866.921   -19660.368    282.62768    849.20195     10804.94     1.010842 
+  197000    572.16142    -3364.543    656.04681   -4020.5898    728.40423    14911.697   -19662.873    302.32158    -558.1508    10885.879    1.0033262 
+  198000    575.14492   -3280.6737    667.84991   -3948.5237    721.09287    14984.947   -19657.751    307.76072   -372.17558    10831.286    1.0083832 
+  199000    578.24469   -3353.5271    646.52939   -4000.0565    763.56646    14890.737   -19658.516    297.93573    90.341544    10870.612    1.0047352 
+  200000    581.16527   -3429.7279    650.20138   -4079.9293    778.52437    14798.897   -19661.287    299.62787    450.35651    10639.538    1.0265565 
+Loop time of 581.165 on 12 procs for 200000 steps with 1089 atoms
+
+Performance: 29.733 ns/day, 0.807 hours/ns, 344.136 timesteps/s
+93.1% CPU use with 12 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 228.82     | 259.13     | 298.53     | 122.0 | 44.59
+Bond    | 0.14595    | 0.29354    | 0.74599    |  37.7 |  0.05
+Kspace  | 117.63     | 157.71     | 187.59     | 156.3 | 27.14
+Neigh   | 21.524     | 21.568     | 21.609     |   0.6 |  3.71
+Comm    | 54.506     | 59.432     | 62.273     |  37.7 | 10.23
+Output  | 0.012463   | 0.012863   | 0.016908   |   1.1 |  0.00
+Modify  | 61.03      | 67.602     | 80.939     |  93.1 | 11.63
+Other   |            | 15.41      |            |       |  2.65
+
+Nlocal:        90.7500 ave          99 max          85 min
+Histogram: 3 0 2 1 1 1 2 1 0 1
+Nghost:        3840.92 ave        3901 max        3811 min
+Histogram: 5 0 1 1 1 1 1 1 0 1
+Neighs:        33120.1 ave       37893 max       30075 min
+Histogram: 2 1 1 3 2 1 1 0 0 1
+
+Total # of neighbors = 397441
+Ave neighs/atom = 364.95960
+Ave special neighs/atom = 2.0495868
+Neighbor list builds = 8482
+Dangerous builds = 4
+
+reset_timestep 0
+unfix NPT
+fix NVT all nvt temp ${TK} ${TK} 100
+fix NVT all nvt temp 300 ${TK} 100
+fix NVT all nvt temp 300 300 100
+
+variable dlambda equal -1.0
+variable minusdl equal  1.0
+variable dqC equal  (0.48+0.24)*v_dlambda
+variable dqH equal -0.06*v_dlambda
+variable dqF equal -0.12*v_dlambda
+
+compute FEP all fep ${TK}     pair lj/cut/coul/long/soft lambda 2 4*5 v_minusdl     pair lj/cut/coul/long/soft lambda 3 4*5 v_dlambda     atom charge 1 v_dqC     atom charge 2 v_dqH     atom charge 3 v_dqF
+compute FEP all fep 300     pair lj/cut/coul/long/soft lambda 2 4*5 v_minusdl     pair lj/cut/coul/long/soft lambda 3 4*5 v_dlambda     atom charge 1 v_dqC     atom charge 2 v_dqH     atom charge 3 v_dqF
+
+fix FEP all ave/time 1 1 100 c_FEP[1] c_FEP[2] file bar10.fep
+
+dump TRAJ all custom 5000 dump.lammpstrj id mol type element xu yu zu
+dump_modify TRAJ element C H F H O
+
+run 500000
+PPPM initialization ...
+  using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339)
+  G vector (1/distance) = 0.26835398
+  grid = 12 12 12
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.025279937
+  estimated relative force accuracy = 7.6129779e-05
+  using double precision FFTW3
+  3d grid and FFT values/proc = 1859 144
+FEP settings ...
+  temperature = 300.000000
+  tail no
+  lj/cut/coul/long/soft lambda 2-2 4-5
+  lj/cut/coul/long/soft lambda 3-3 4-5
+  1-1 charge
+  2-2 charge
+  3-3 charge
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12
+  ghost atom cutoff = 12
+  binsize = 6, bins = 4 4 4
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair lj/cut/coul/long, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (2) pair lj/cut/coul/long/soft, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (3) neighbor class addition, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 17.62 | 17.63 | 17.63 Mbytes
+Step CPU TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Volume Density 
+       0            0   -3429.7922    650.20138   -4079.9936    778.52437    14663.799   -19526.253    299.62787    652.44739    10639.538    1.0265565 
+    1000    2.7291422   -3450.6489    627.65424   -4078.3032    773.09784    14672.144    -19527.38    289.23762     59.67731    10639.538    1.0265565 
+    2000    5.1716057   -3411.1345    620.56028   -4031.6948    809.89478    14683.189   -19527.769    285.96856    1462.7183    10639.538    1.0265565 
+    3000     7.968929   -3427.5817    620.61297   -4048.1947    743.70039    14728.628   -19524.873    285.99284    -169.8359    10639.538    1.0265565 
+    4000    10.834602   -3403.2917    623.25508   -4026.5468    767.68486    14725.525   -19524.184    287.21039    326.00696    10639.538    1.0265565 
+    5000    13.693019   -3398.6065    636.38865   -4034.9951    759.72668    14726.811   -19524.365    293.26264    339.02075    10639.538    1.0265565 
+    6000    16.533551   -3350.3057    652.78337   -4003.0891    764.35861    14751.967   -19524.454    300.81771     924.9462    10639.538    1.0265565 
+    7000    19.253912   -3404.2832    670.21174    -4074.495    797.68565    14650.122   -19526.546    308.84911     533.3195    10639.538    1.0265565 
+    8000     21.98252   -3371.3579    633.26103   -4004.6189    765.53416    14754.118   -19528.868    291.82136    700.42144    10639.538    1.0265565 
+    9000    24.761323    -3363.913    657.76407   -4021.6771    762.55784    14736.432   -19524.862    303.11293    758.26965    10639.538    1.0265565 
+   10000    27.510869   -3401.5672    649.32487   -4050.8921    803.02799    14667.781   -19525.977    299.22395    843.31476    10639.538    1.0265565 
+   11000    30.308727   -3347.4148     659.3343   -4006.7491    728.76885     14786.68   -19525.337    303.83653   -348.62865    10639.538    1.0265565 
+   12000    33.046295   -3411.9309    631.62777   -4043.5587    739.27973    14736.625   -19522.624    291.06872   -112.04497    10639.538    1.0265565 
+   13000    35.575513   -3336.6583    650.41649   -3987.0748    752.70474    14780.905   -19523.349      299.727    322.72663    10639.538    1.0265565 
+   14000    38.318888   -3382.7861    622.52704   -4005.3132    723.07035    14794.511   -19526.565    286.87489   -435.11698    10639.538    1.0265565 
+   15000    40.923487   -3333.6311    690.50768   -4024.1388    809.79607    14686.722   -19524.038    318.20195    1315.9762    10639.538    1.0265565 
+   16000    43.687979     -3408.64     629.9852   -4038.6252    735.79701    14746.634   -19526.286    290.31179   -254.91498    10639.538    1.0265565 
+   17000    46.348893   -3423.3863    664.92129   -4088.3076    774.67755    14660.484   -19527.251    306.41115    13.155463    10639.538    1.0265565 
+   18000     48.82842   -3361.6345    668.13913   -4029.7736    798.59159    14693.375    -19525.65      307.894    1259.4192    10639.538    1.0265565 
+   19000    51.655868   -3349.2045    640.57789   -3989.7824     682.0504    14846.425   -19521.726    295.19314   -839.68398    10639.538    1.0265565 
+   20000    54.624731   -3381.8901    674.30239   -4056.1925    812.96864    14651.917   -19524.988    310.73417    967.53452    10639.538    1.0265565 
+   21000    57.445658   -3450.3503    637.03485   -4087.3851    833.76363    14601.791   -19525.692    293.56043    1307.6822    10639.538    1.0265565 
+   22000    59.982307   -3420.9198    641.54018     -4062.46    809.12541    14650.544   -19525.127    295.63659    1282.2755    10639.538    1.0265565 
+   23000    61.650047   -3399.1907    670.79208   -4069.9828    734.87706    14716.918   -19526.181    309.11654   -812.01885    10639.538    1.0265565 
+   24000    63.693927   -3350.4532    674.17602   -4024.6292    776.94118    14721.839   -19526.089    310.67594    795.85597    10639.538    1.0265565 
+   25000    66.474644   -3376.3911    677.04069   -4053.4318    783.65072    14684.348   -19526.032    311.99604    654.00846    10639.538    1.0265565 
+   26000    69.167773   -3412.2885    642.43253    -4054.721    788.91637    14677.434   -19524.422     296.0478    307.72803    10639.538    1.0265565 
+   27000    71.722682   -3439.8653    640.77286   -4080.6382    735.34045    14708.075   -19527.761    295.28299   -513.82263    10639.538    1.0265565 
+   28000    74.336554    -3336.374    674.97319   -4011.3472    761.61859    14748.269   -19524.199    311.04329    358.85449    10639.538    1.0265565 
+   29000    77.031292    -3348.963    681.51639   -4030.4794    758.98334    14734.901   -19526.745    314.05855    46.410876    10639.538    1.0265565 
+   30000    79.797171   -3411.5693    632.42108   -4043.9904     796.2695    14679.101   -19524.341    291.43429    1045.1191    10639.538    1.0265565 
+   31000    82.483715   -3338.7018    663.69187   -4002.3937    752.18681    14765.022   -19523.547     305.8446    511.97171    10639.538    1.0265565 
+   32000    84.683009   -3391.1486    645.45562   -4036.6042     778.0448    14706.763   -19525.265    297.44091    416.85358    10639.538    1.0265565 
+   33000    86.566625   -3369.3021    635.54203   -4004.8442    785.69823    14728.037   -19523.904     292.8725    939.00644    10639.538    1.0265565 
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+  385000    992.87203   -3395.1537    641.00451   -4036.1582    799.02705    14681.722   -19523.837    295.38974    983.70261    10639.538    1.0265565 
+  386000    995.02805   -3455.5636     654.9174    -4110.481    788.15048    14623.162   -19527.752    301.80112    -69.59277    10639.538    1.0265565 
+  387000    996.70258   -3407.8713    651.94099   -4059.8123    787.67889    14671.376     -19524.8    300.42952    612.76634    10639.538    1.0265565 
+  388000    998.98729   -3418.8131    647.95176   -4066.7649    794.59748    14656.992   -19525.669    298.59119    957.95216    10639.538    1.0265565 
+  389000    1001.6107   -3359.5268      680.373   -4039.8998    813.31776    14669.021   -19527.346    313.53165    1212.1904    10639.538    1.0265565 
+  390000    1004.3437   -3398.7501    624.56517   -4023.3153    814.34641    14679.817   -19526.237    287.81411    1588.9512    10639.538    1.0265565 
+  391000    1007.0396   -3378.5104    660.86643   -4039.3769    784.43555    14692.486   -19521.716    304.54257    871.92285    10639.538    1.0265565 
+  392000    1009.6995   -3412.3637    653.56973   -4065.9334    805.14986    14649.823   -19527.012    301.18008    666.33805    10639.538    1.0265565 
+  393000    1012.4088   -3383.8499    671.22348   -4055.0734    817.98204     14648.19   -19526.027    309.31534    1318.5149    10639.538    1.0265565 
+  394000    1015.0661   -3383.6612    663.79321   -4047.4544    776.79108    14692.271   -19525.779     305.8913    478.61249    10639.538    1.0265565 
+  395000    1017.7473   -3366.8443    658.00248   -4024.8468    753.80658    14737.737   -19522.384    303.22279    60.421392    10639.538    1.0265565 
+  396000    1020.4478   -3382.4851    639.28261   -4021.7677    803.77561    14689.836   -19524.913    294.59625     1136.332    10639.538    1.0265565 
+  397000    1023.1366   -3390.8548    645.52948   -4036.3842    743.68911    14734.692    -19524.88    297.47495    54.672948    10639.538    1.0265565 
+  398000    1025.8787   -3373.2363     630.8313   -4004.0676    726.37131    14787.663   -19526.337    290.70169   -312.22303    10639.538    1.0265565 
+  399000     1028.683   -3408.8027    643.44502   -4052.2477    793.76228    14668.579   -19524.468    296.51438    631.74254    10639.538    1.0265565 
+  400000    1031.4128   -3402.4448    648.80326   -4051.2481    761.92049    14703.092   -19523.755    298.98358    281.42682    10639.538    1.0265565 
+  401000    1034.1436   -3402.0548    668.24893   -4070.3038     779.4159    14670.357   -19526.646     307.9446    258.90237    10639.538    1.0265565 
+  402000     1036.888   -3409.3292    636.91181    -4046.241    744.68944    14731.643   -19526.676    293.50373   -383.47474    10639.538    1.0265565 
+  403000    1039.7155   -3443.4631    638.95611   -4082.4192    764.26437    14672.123   -19526.797    294.44579    -4.485228    10639.538    1.0265565 
+  404000    1042.4869   -3381.2981    695.55312   -4076.8512    773.81506    14668.704   -19527.391      320.527    391.75136    10639.538    1.0265565 
+  405000    1045.2086   -3450.0859    634.51023   -4084.5961    801.78266     14628.87   -19523.073    292.39703    570.71157    10639.538    1.0265565 
+  406000    1047.9918   -3422.0987    645.31673   -4067.4154    819.37194    14629.455   -19524.703    297.37691    1458.0811    10639.538    1.0265565 
+  407000    1050.6625   -3416.0833    632.70743   -4048.7907    763.10952    14708.391   -19525.378    291.56625    298.17646    10639.538    1.0265565 
+  408000     1053.363   -3397.7398    642.36965   -4040.1094    796.14734    14678.124   -19523.738    296.01883     584.6061    10639.538    1.0265565 
+  409000    1056.0252   -3373.4543    660.44725   -4033.9016    765.03841    14719.778   -19524.197     304.3494    383.06454    10639.538    1.0265565 
+  410000    1058.6634    -3371.388    662.90244   -4034.2904    715.27821    14771.663   -19526.361    305.48081   -531.08976    10639.538    1.0265565 
+  411000    1061.2343   -3382.0764    641.31642   -4023.3928    827.49184    14664.473   -19524.281    295.53347    1429.9096    10639.538    1.0265565 
+  412000    1063.7346   -3363.9691    653.24152   -4017.2106    754.06091    14745.745   -19525.295    301.02884    241.18265    10639.538    1.0265565 
+  413000    1066.4765   -3368.2354    673.54653   -4041.7819    778.38546    14697.511   -19525.072    310.38586    453.32387    10639.538    1.0265565 
+  414000    1069.1814   -3376.8853    666.55152   -4043.4368    807.98094    14662.964   -19523.228    307.16239    771.01373    10639.538    1.0265565 
+  415000    1071.8909   -3394.2485    674.86794   -4069.1164    749.30716    14700.955   -19526.589    310.99479   -60.443496    10639.538    1.0265565 
+  416000    1074.5615   -3329.4765    642.79246   -3972.2689    720.80431    14825.985   -19527.821    296.21367    273.22014    10639.538    1.0265565 
+  417000     1077.294   -3414.0871    628.46328   -4042.5504    838.19516    14637.316   -19525.417    289.61045    1469.9549    10639.538    1.0265565 
+  418000    1079.9421   -3387.6268    630.72066   -4018.3475    795.47044    14708.213   -19527.989     290.6507    1157.5644    10639.538    1.0265565 
+  419000    1082.6055    -3383.313    645.80582   -4029.1188    832.97959    14651.714   -19525.251    297.60229    1727.1624    10639.538    1.0265565 
+  420000    1085.2369   -3361.5541    661.59836   -4023.1525    761.49521    14733.892   -19524.868    304.87986    164.00026    10639.538    1.0265565 
+  421000    1087.8975   -3397.2198    665.75504   -4062.9749    787.86634    14664.359   -19524.558    306.79536    340.98286    10639.538    1.0265565 
+  422000    1090.5863    -3379.922    628.97228   -4008.8942    763.62425    14747.031   -19526.134    289.84501       547.58    10639.538    1.0265565 
+  423000      1093.25   -3361.3677    651.41389   -4012.7816     742.5528    14758.797       -19526    300.18662    128.12836    10639.538    1.0265565 
+  424000     1095.952   -3361.5259    665.20423   -4026.7301    805.49351    14689.114   -19527.659    306.54153    1257.9147    10639.538    1.0265565 
+  425000    1098.6654   -3343.7477    671.98779   -4015.7354    745.16496     14755.44   -19525.541    309.66755    582.49639    10639.538    1.0265565 
+  426000    1101.3356   -3378.0554    659.61037   -4037.6658    731.80644    14742.754   -19528.171    303.96375   -353.91987    10639.538    1.0265565 
+  427000    1104.0466   -3398.5675    630.52152    -4029.089    829.87775    14659.467   -19525.362    290.55893    1628.6663    10639.538    1.0265565 
+  428000    1106.7779   -3393.9312    639.82949   -4033.7607    762.26037    14720.873    -19526.25    294.84826     358.2661    10639.538    1.0265565 
+  429000    1109.4615   -3312.8134    674.84291   -3987.6563    765.49477    14761.256    -19522.87    310.98326    877.84507    10639.538    1.0265565 
+  430000    1112.1266   -3374.7069    638.22687   -4012.9338    777.79082    14729.007   -19527.128    294.10974    403.82896    10639.538    1.0265565 
+  431000    1114.8404   -3324.7169    680.74545   -4005.4623    788.56818    14722.641   -19526.903    313.70329     847.4502    10639.538    1.0265565 
+  432000    1117.5818   -3330.2782     655.5386   -3985.8168    742.99491    14788.903   -19525.792    302.08739    303.01559    10639.538    1.0265565 
+  433000    1120.3466   -3283.8968    672.70734   -3956.6042    762.03875    14799.474   -19524.395    309.99914    931.01366    10639.538    1.0265565 
+  434000    1122.9985    -3403.243    610.98795    -4014.231    732.09231    14772.362   -19527.087    281.55741   -331.00268    10639.538    1.0265565 
+  435000    1125.6957    -3369.876    651.05527   -4020.9313    774.54808    14723.781   -19524.907    300.02136    694.83832    10639.538    1.0265565 
+  436000    1128.4194   -3397.7384    652.04292   -4049.7813    749.17539    14714.101    -19526.26    300.47649    -222.3332    10639.538    1.0265565 
+  437000    1131.1321   -3405.1956    652.21166   -4057.4072    785.59594    14675.738   -19525.572    300.55425    367.37433    10639.538    1.0265565 
+  438000    1133.8233   -3405.2769    655.20046   -4060.4774    737.84529    14720.058   -19526.706    301.93156   -288.76126    10639.538    1.0265565 
+  439000    1136.5233    -3380.934    662.57798   -4043.5119    838.84432    14636.181   -19525.701    305.33129    1713.0793    10639.538    1.0265565 
+  440000    1139.2122   -3344.1666    695.15508   -4039.3216    789.50763    14683.436   -19522.584    320.34358    491.54379    10639.538    1.0265565 
+  441000    1141.9081   -3417.9231    641.60014   -4059.5233    806.55285    14651.362   -19526.021    295.66422    939.64912    10639.538    1.0265565 
+  442000       1144.6   -3446.1327    636.49174   -4082.6245     792.0784    14644.523    -19527.53    293.31015    506.78058    10639.538    1.0265565 
+  443000    1147.3392   -3396.1692    646.63243   -4042.8016     807.0005    14664.405    -19525.85    297.98321    711.72688    10639.538    1.0265565 
+  444000    1150.0416   -3373.8351    609.61476   -3983.4499    740.48867    14790.111   -19522.324    280.92461    259.07514    10639.538    1.0265565 
+  445000    1152.7643   -3347.1891    647.47174   -3994.6609    783.57539    14736.433   -19521.874    298.36999    1450.9714    10639.538    1.0265565 
+  446000     1155.561   -3392.2469     642.7116   -4034.9585      756.399    14727.086   -19526.719    296.17641    200.76955    10639.538    1.0265565 
+  447000    1158.2128   -3348.8878    655.05589   -4003.9437     743.1077    14770.165   -19525.025    301.86494   -239.11573    10639.538    1.0265565 
+  448000     1160.874   -3335.4692    666.53426   -4002.0035    790.85318    14724.899   -19525.283    307.15444    1186.6618    10639.538    1.0265565 
+  449000    1162.5445   -3369.5072    633.21684    -4002.724    769.22089    14743.106   -19524.679      291.801    539.24792    10639.538    1.0265565 
+  450000    1164.2084   -3345.6321    657.57766   -4003.2098    694.79375     14821.74   -19525.972    303.02703   -724.83704    10639.538    1.0265565 
+  451000    1166.7747   -3374.6266    649.50266   -4024.1292    839.32966    14652.412   -19526.685    299.30588    1767.9996    10639.538    1.0265565 
+  452000    1169.5961    -3355.361    646.94038   -4002.3014    710.88751    14797.089   -19522.741    298.12513   -542.65406    10639.538    1.0265565 
+  453000    1172.3665   -3400.5079    639.12976   -4039.6377    794.13741    14678.311   -19526.945    294.52581    503.27764    10639.538    1.0265565 
+  454000    1175.0866   -3360.2928    634.58254   -3994.8754    841.08991    14677.017   -19523.476    292.43035    1929.4146    10639.538    1.0265565 
+  455000    1177.8159   -3311.1379     682.2231    -3993.361    738.54309    14781.466   -19524.935    314.38422    382.94168    10639.538    1.0265565 
+  456000    1180.5011   -3412.5035    643.67832   -4056.1818     831.0573    14630.182   -19522.902    296.62189     1214.716    10639.538    1.0265565 
+  457000    1183.2194   -3436.6827    655.60198   -4092.2846    844.28984    14578.904   -19522.193    302.11659    1091.9715    10639.538    1.0265565 
+  458000    1185.8489     -3387.51    653.38042   -4040.8904    742.78465    14733.753   -19525.916    301.09285      75.3202    10639.538    1.0265565 
+  459000     1188.572   -3340.9363    675.93676   -4016.8731    776.47151     14721.04   -19524.876    311.48733    967.82257    10639.538    1.0265565 
+  460000    1191.2599    -3340.313    671.48711   -4011.8001    775.32682    14728.223   -19524.812    309.43683    530.34582    10639.538    1.0265565 
+  461000    1193.9845   -3359.5611    670.87042   -4030.4315    703.77627     14786.56   -19525.916    309.15264   -674.18415    10639.538    1.0265565 
+  462000     1196.739   -3411.2862    650.31647   -4061.6027    777.16867     14675.04   -19523.993     299.6809    164.89677    10639.538    1.0265565 
+  463000    1199.5111   -3360.1686    684.88159   -4045.0502     760.5231    14713.231   -19524.858    315.60931   -94.408574    10639.538    1.0265565 
+  464000    1202.2161   -3386.9776    636.32925   -4023.3068    768.25296    14727.964   -19525.399    293.23527    640.05007    10639.538    1.0265565 
+  465000    1204.6369   -3459.6779    655.97645   -4115.6543    829.97465    14574.093   -19527.892    302.28916    1246.7583    10639.538    1.0265565 
+  466000    1207.0382   -3369.5088    704.89991   -4074.4087    798.82105    14643.581   -19525.767    324.83422    721.09165    10639.538    1.0265565 
+  467000    1209.8388   -3445.4704    635.89649   -4081.3669     804.6257    14629.626   -19523.747    293.03585    553.20582    10639.538    1.0265565 
+  468000     1212.513   -3386.6045    638.37975   -4024.9843    780.26052    14710.784   -19523.025    294.18019    653.79582    10639.538    1.0265565 
+  469000    1215.1815   -3410.3507    677.06203   -4087.4127    792.87805     14642.39   -19526.729    312.00588    466.00143    10639.538    1.0265565 
+  470000    1217.8497   -3388.2603    635.45218   -4023.7124    832.08568    14665.575   -19526.939     292.8311    1554.0435    10639.538    1.0265565 
+  471000    1219.8768   -3404.3478    639.70183   -4044.0497    769.54871    14704.164    -19524.36    294.78943    414.49949    10639.538    1.0265565 
+  472000    1221.7567   -3412.8475    645.01806   -4057.8656    793.09009    14667.573   -19523.339    297.23927    605.54224    10639.538    1.0265565 
+  473000    1224.4471   -3359.5351    675.67061   -4035.2057    800.36206    14681.389   -19523.562    311.36468    945.32236    10639.538    1.0265565 
+  474000     1226.739   -3417.2053    662.17176    -4079.377    780.65557    14660.203   -19525.171     305.1441    427.83387    10639.538    1.0265565 
+  475000    1229.4616   -3367.8183    662.99939   -4030.8177    742.62425     14743.98   -19526.294    305.52549   -320.36761    10639.538    1.0265565 
+  476000    1232.1373   -3387.9887    666.85094   -4054.8397    793.08948    14671.181   -19525.541    307.30037    655.94078    10639.538    1.0265565 
+  477000    1234.7676   -3408.8083    620.23963    -4029.048     824.6931    14664.873   -19524.607     285.8208    1208.4684    10639.538    1.0265565 
+  478000    1237.1581   -3354.4346    668.20442    -4022.639     778.3753    14716.366   -19525.168    307.92409    384.21846    10639.538    1.0265565 
+  479000    1239.6541   -3413.8106    681.22039    -4095.031    782.48199    14643.469   -19527.271    313.92215    135.62132    10639.538    1.0265565 
+  480000    1242.1982   -3401.8052    630.74596   -4032.5511    804.30088    14683.812   -19527.165    290.66236    1196.2377    10639.538    1.0265565 
+  481000    1244.6926   -3362.9927    674.11278   -4037.1055     781.0387     14698.44   -19526.099     310.6468    326.87373    10639.538    1.0265565 
+  482000    1246.3403   -3386.8508     648.3913   -4035.2421    817.27659    14664.278   -19527.279    298.79374    1023.4811    10639.538    1.0265565 
+  483000    1248.5022   -3329.1708    643.19844   -3972.3692     784.5872    14757.566   -19524.288    296.40075    1268.6505    10639.538    1.0265565 
+  484000    1251.1315   -3380.0256    643.96409   -4023.9897    799.46607    14695.035   -19525.635    296.75358    1189.3236    10639.538    1.0265565 
+  485000    1253.8401    -3405.867    644.74752   -4050.6146    858.28163    14604.973   -19521.369     297.1146    2159.9916    10639.538    1.0265565 
+  486000    1256.5506   -3411.3815    648.87548    -4060.257    815.66913    14640.973   -19523.844    299.01686    1415.2985    10639.538    1.0265565 
+  487000    1259.2426   -3405.9256    602.94129   -4008.8669    712.81579    14796.051   -19525.911    277.84932   -628.12772    10639.538    1.0265565 
+  488000    1261.9614   -3454.2703    627.31799   -4081.5883    726.92846    14707.297   -19523.227    289.08267   -1022.6864    10639.538    1.0265565 
+  489000    1264.6655   -3413.5062    615.05924   -4028.5655    760.39823    14732.349   -19525.707    283.43356    260.75689    10639.538    1.0265565 
+  490000    1267.3524   -3401.4934    674.81226   -4076.3056    822.85108    14624.026   -19528.161    310.96913    1152.2172    10639.538    1.0265565 
+  491000    1270.0283   -3361.4052    661.93732   -4023.3425     734.7952    14759.743   -19528.032    305.03606   -151.55868    10639.538    1.0265565 
+  492000    1272.7907   -3349.6241    654.51842   -4004.1425    734.51915    14780.697     -19526.7    301.61726    6.3946976    10639.538    1.0265565 
+  493000    1275.5215   -3330.5851    658.39164   -3988.9767     752.1748    14779.398   -19526.163    303.40213    496.47386    10639.538    1.0265565 
+  494000    1278.2445   -3336.5102    649.77232   -3986.2825    782.34351    14752.257   -19527.335    299.43015    1034.0107    10639.538    1.0265565 
+  495000     1280.418   -3328.6491    638.26242   -3966.9115     740.6229    14812.192   -19524.072    294.12612    304.87682    10639.538    1.0265565 
+  496000    1282.1825   -3363.1016     649.1262   -4012.2278    752.71881    14752.009   -19525.494     299.1324     312.7941    10639.538    1.0265565 
+  497000    1284.8717   -3402.8304    627.45153   -4030.2819     788.4971    14703.325   -19526.303    289.14421    1021.3167    10639.538    1.0265565 
+  498000     1287.623   -3365.7262    650.65787    -4016.384    796.89937    14706.694   -19525.663    299.83823    1175.4544    10639.538    1.0265565 
+  499000    1290.3914   -3404.2959    632.16529   -4036.4612    807.86409    14677.334   -19526.407    291.31642    976.25608    10639.538    1.0265565 
+  500000    1293.1313   -3323.2228    670.09598   -3993.3188    828.12519    14697.624   -19523.988    308.79576    1972.7006    10639.538    1.0265565 
+Loop time of 1293.13 on 12 procs for 500000 steps with 1089 atoms
+
+Performance: 33.407 ns/day, 0.718 hours/ns, 386.658 timesteps/s
+92.9% CPU use with 12 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 591.52     | 655.55     | 743.52     | 160.8 | 50.69
+Bond    | 0.18405    | 0.47277    | 1.2806     |  48.9 |  0.04
+Kspace  | 247.66     | 334.37     | 395.83     | 219.3 | 25.86
+Neigh   | 51.914     | 52.013     | 52.143     |   1.0 |  4.02
+Comm    | 135.24     | 137.48     | 140.12     |  13.7 | 10.63
+Output  | 0.08753    | 0.093122   | 0.093741   |   0.6 |  0.01
+Modify  | 90.987     | 92.158     | 93.08      |   7.3 |  7.13
+Other   |            | 20.99      |            |       |  1.62
+
+Nlocal:        90.7500 ave          99 max          85 min
+Histogram: 4 1 0 1 0 2 2 1 0 1
+Nghost:        3831.50 ave        3885 max        3787 min
+Histogram: 1 3 0 1 2 2 0 1 1 1
+Neighs:        33067.3 ave       36833 max       28064 min
+Histogram: 1 0 1 1 2 1 2 2 0 2
+
+Total # of neighbors = 396808
+Ave neighs/atom = 364.37833
+Ave special neighs/atom = 2.0495868
+Neighbor list builds = 20585
+Dangerous builds = 0
+
+# write_restart restart.*.lmp
+write_data data.*.lmp
+System init for write_data ...
+PPPM initialization ...
+  using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339)
+  G vector (1/distance) = 0.26835398
+  grid = 12 12 12
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.025279937
+  estimated relative force accuracy = 7.6129779e-05
+  using double precision FFTW3
+  3d grid and FFT values/proc = 1859 144
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12
+  ghost atom cutoff = 12
+  binsize = 6, bins = 4 4 4
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair lj/cut/coul/long, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (2) pair lj/cut/coul/long/soft, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (3) neighbor class addition, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Total wall time: 0:31:14
diff --git a/examples/USER/fep/CH4-CF4/bar10/log.lammps b/examples/USER/fep/CH4-CF4/bar10/log.lammps
deleted file mode 100644
index b3f7a23d12..0000000000
--- a/examples/USER/fep/CH4-CF4/bar10/log.lammps
+++ /dev/null
@@ -1,6514 +0,0 @@
-LAMMPS (11 Nov 2013)
-# created by fftool
-
-units real
-boundary p p p
-
-atom_style full
-bond_style harmonic
-angle_style harmonic
-special_bonds lj/coul 0.0 0.0 0.5
-
-read_data data.1.lmp
-  1 = max bonds/atom
-  28 = max angles/atom
-  orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438)
-  2 by 2 by 2 MPI processor grid
-  1089 atoms
-  728 bonds
-  388 angles
-  8 = max # of 1-2 neighbors
-  7 = max # of 1-3 neighbors
-  7 = max # of 1-4 neighbors
-  8 = max # of special neighbors
-# read_restart restart.*.lmp
-# reset_timestep 0
-
-pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
-pair_modify tail yes
-kspace_style pppm 1.0e-4
-
-pair_coeff    1    1  none  # CF-C CF-C
-pair_coeff    1    2  none  # CF-C HD-
-pair_coeff    1    3  none  # CF-C F-D
-pair_coeff    1    4  lj/cut/coul/long    0.0000   1.8708  # CF-C Hw
-pair_coeff    1    5  lj/cut/coul/long    0.1013   3.3286  # CF-C Ow
-pair_coeff    2    2  none  # HD- HD-
-pair_coeff    2    3  none  # HD- F-D
-pair_coeff    2    4  lj/cut/coul/long/soft    0.0000   1.5811  0.0  # HD- Hw
-pair_coeff    2    5  lj/cut/coul/long/soft    0.0683   2.8131  0.0  # HD- Ow
-pair_coeff    3    3  none  # F-D F-D
-pair_coeff    3    4  lj/cut/coul/long/soft    0.0000   1.7176  1.0  # F-D Hw
-pair_coeff    3    5  lj/cut/coul/long/soft    0.0908   3.0559  1.0  # F-D Ow
-pair_coeff    4    4  lj/cut/coul/long    0.0000   1.0000  # Hw Hw
-pair_coeff    4    5  lj/cut/coul/long    0.0000   1.7792  # Hw Ow
-pair_coeff    5    5  lj/cut/coul/long    0.1554   3.1655  # Ow Ow
-
-variable nsteps equal 500000
-variable nprint equal ${nsteps}/500
-variable nprint equal 500000/500
-variable ndump equal ${nsteps}/100
-variable ndump equal 500000/100
-# variable nrestart equal ${nsteps}/10
-
-variable temp equal 300.0
-variable press equal 1.0
-
-neighbor 2.0 bin
-
-timestep 2.0
-
-velocity all create ${temp} 12345
-velocity all create 300 12345
-
-thermo_style multi
-thermo ${nprint}
-thermo 1000
-
-fix fSHAKE all shake 0.0001 20 ${nprint} b 3 a 4
-fix fSHAKE all shake 0.0001 20 1000 b 3 a 4
-  0 = # of size 2 clusters
-  0 = # of size 3 clusters
-  0 = # of size 4 clusters
-  360 = # of frozen angles
-
-fix fNPT all npt temp ${temp} ${temp} 100 iso ${press} ${press} 500
-fix fNPT all npt temp 300 ${temp} 100 iso ${press} ${press} 500
-fix fNPT all npt temp 300 300 100 iso ${press} ${press} 500
-fix fNPT all npt temp 300 300 100 iso 1 ${press} 500
-fix fNPT all npt temp 300 300 100 iso 1 1 500
-
-run 200000
-PPPM initialization ...
-  G vector (1/distance) = 0.270213
-  grid = 15 15 15
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.0169198
-  estimated relative force accuracy = 5.09535e-05
-  using double precision FFTs
-  3d grid and FFT values/proc = 2744 512
-SHAKE stats (type/ave/delta) on step 0
-  3 1 1.80042e-05
-  4 109.47 0.00132295
-Memory usage per processor = 9.96558 Mbytes
----------------- Step        0 ----- CPU =      0.0000 (sec) ----------------
-TotEng   =       781.8892 KinEng   =       972.9364 Temp     =       448.3516 
-PotEng   =      -191.0472 E_bond   =         0.0000 E_angle  =         0.1880 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =      -201.6450 
-E_coul   =     19444.9028 E_long   =    -19434.4930 Press    =      1337.1091 
-Volume   =     19438.0383 
-SHAKE stats (type/ave/delta) on step 1000
-  3 0.999979 4.83943e-06
-  4 109.47 0.000411401
----------------- Step     1000 ----- CPU =      2.7195 (sec) ----------------
-TotEng   =     -3359.2977 KinEng   =       634.3690 Temp     =       292.3320 
-PotEng   =     -3993.6667 E_bond   =         0.1676 E_angle  =         0.4776 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       758.3729 
-E_coul   =     14907.3367 E_long   =    -19660.0215 Press    =      -194.8956 
-Volume   =     11599.5087 
-SHAKE stats (type/ave/delta) on step 2000
-  3 1.00001 4.78855e-06
-  4 109.47 0.000611646
----------------- Step     2000 ----- CPU =      5.6957 (sec) ----------------
-TotEng   =     -3312.3245 KinEng   =       660.9496 Temp     =       304.5809 
-PotEng   =     -3973.2741 E_bond   =         0.4488 E_angle  =         2.7397 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       762.8672 
-E_coul   =     14919.7742 E_long   =    -19659.1039 Press    =       515.4112 
-Volume   =     10911.7879 
-SHAKE stats (type/ave/delta) on step 3000
-  3 1.00008 4.95417e-06
-  4 109.47 0.00052802
----------------- Step     3000 ----- CPU =      8.7564 (sec) ----------------
-TotEng   =     -3322.2583 KinEng   =       673.6406 Temp     =       310.4292 
-PotEng   =     -3995.8990 E_bond   =         0.9807 E_angle  =         3.6333 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       738.7398 
-E_coul   =     14919.4990 E_long   =    -19658.7518 Press    =      -160.0809 
-Volume   =     10904.8340 
-SHAKE stats (type/ave/delta) on step 4000
-  3 1.00001 3.90545e-06
-  4 109.47 0.000358856
----------------- Step     4000 ----- CPU =     11.8341 (sec) ----------------
-TotEng   =     -3360.9800 KinEng   =       656.2075 Temp     =       302.3956 
-PotEng   =     -4017.1875 E_bond   =         0.7205 E_angle  =         2.6968 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       711.5175 
-E_coul   =     14926.8384 E_long   =    -19658.9606 Press    =     -1217.1243 
-Volume   =     11085.0642 
-SHAKE stats (type/ave/delta) on step 5000
-  3 0.999981 6.14132e-06
-  4 109.47 0.000584569
----------------- Step     5000 ----- CPU =     14.9218 (sec) ----------------
-TotEng   =     -3374.0008 KinEng   =       628.4450 Temp     =       289.6020 
-PotEng   =     -4002.4457 E_bond   =         0.7254 E_angle  =         0.8758 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       825.9974 
-E_coul   =     14829.3481 E_long   =    -19659.3925 Press    =      1468.1582 
-Volume   =     10910.6480 
-SHAKE stats (type/ave/delta) on step 6000
-  3 0.999989 1.24549e-05
-  4 109.47 0.000996146
----------------- Step     6000 ----- CPU =     17.9880 (sec) ----------------
-TotEng   =     -3354.0121 KinEng   =       643.3572 Temp     =       296.4739 
-PotEng   =     -3997.3693 E_bond   =         0.3639 E_angle  =         1.2765 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       738.2186 
-E_coul   =     14920.9515 E_long   =    -19658.1798 Press    =      -192.8495 
-Volume   =     10924.6964 
-SHAKE stats (type/ave/delta) on step 7000
-  3 1 5.61872e-06
-  4 109.47 0.000519908
----------------- Step     7000 ----- CPU =     21.0901 (sec) ----------------
-TotEng   =     -3375.4753 KinEng   =       643.9825 Temp     =       296.7621 
-PotEng   =     -4019.4578 E_bond   =         0.4190 E_angle  =         2.2450 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       743.1543 
-E_coul   =     14892.2435 E_long   =    -19657.5196 Press    =      -434.1756 
-Volume   =     10996.9982 
-SHAKE stats (type/ave/delta) on step 8000
-  3 1.00001 6.27828e-06
-  4 109.47 0.000656362
----------------- Step     8000 ----- CPU =     24.1788 (sec) ----------------
-TotEng   =     -3411.6728 KinEng   =       664.3406 Temp     =       306.1435 
-PotEng   =     -4076.0134 E_bond   =         0.1564 E_angle  =         1.4055 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       795.6333 
-E_coul   =     14787.1409 E_long   =    -19660.3494 Press    =       749.9074 
-Volume   =     10717.8647 
-SHAKE stats (type/ave/delta) on step 9000
-  3 0.999989 4.14681e-06
-  4 109.47 0.000396333
----------------- Step     9000 ----- CPU =     27.3185 (sec) ----------------
-TotEng   =     -3405.9333 KinEng   =       661.9407 Temp     =       305.0376 
-PotEng   =     -4067.8740 E_bond   =         0.4537 E_angle  =         2.1224 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       769.5471 
-E_coul   =     14819.5914 E_long   =    -19659.5887 Press    =       416.2354 
-Volume   =     10636.7096 
-SHAKE stats (type/ave/delta) on step 10000
-  3 0.999977 1.24804e-05
-  4 109.47 0.00172237
----------------- Step    10000 ----- CPU =     30.4208 (sec) ----------------
-TotEng   =     -3369.7978 KinEng   =       643.8602 Temp     =       296.7057 
-PotEng   =     -4013.6580 E_bond   =         0.7087 E_angle  =         0.7189 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       797.3908 
-E_coul   =     14846.5287 E_long   =    -19659.0051 Press    =      1186.7676 
-Volume   =     10743.0165 
-SHAKE stats (type/ave/delta) on step 11000
-  3 0.99991 5.13078e-06
-  4 109.47 0.000419065
----------------- Step    11000 ----- CPU =     33.5270 (sec) ----------------
-TotEng   =     -3354.8445 KinEng   =       653.1016 Temp     =       300.9644 
-PotEng   =     -4007.9461 E_bond   =         0.4789 E_angle  =         1.5895 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       753.0392 
-E_coul   =     14897.6793 E_long   =    -19660.7331 Press    =       248.2972 
-Volume   =     10778.4171 
-SHAKE stats (type/ave/delta) on step 12000
-  3 0.999909 4.34885e-06
-  4 109.47 0.000388002
----------------- Step    12000 ----- CPU =     36.4861 (sec) ----------------
-TotEng   =     -3376.4589 KinEng   =       660.1333 Temp     =       304.2047 
-PotEng   =     -4036.5922 E_bond   =         0.1755 E_angle  =         3.2604 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       721.1745 
-E_coul   =     14897.2442 E_long   =    -19658.4468 Press    =      -688.8358 
-Volume   =     10730.8393 
-SHAKE stats (type/ave/delta) on step 13000
-  3 0.999954 5.84195e-06
-  4 109.47 0.000605231
----------------- Step    13000 ----- CPU =     39.4102 (sec) ----------------
-TotEng   =     -3481.7363 KinEng   =       625.6259 Temp     =       288.3029 
-PotEng   =     -4107.3622 E_bond   =         0.9081 E_angle  =         1.3961 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       813.3711 
-E_coul   =     14738.6114 E_long   =    -19661.6489 Press    =       814.2649 
-Volume   =     10689.2075 
-SHAKE stats (type/ave/delta) on step 14000
-  3 1.00011 6.53891e-06
-  4 109.47 0.000633106
----------------- Step    14000 ----- CPU =     42.3196 (sec) ----------------
-TotEng   =     -3392.1222 KinEng   =       632.4190 Temp     =       291.4333 
-PotEng   =     -4024.5412 E_bond   =         0.6810 E_angle  =         2.1256 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       740.4853 
-E_coul   =     14890.9763 E_long   =    -19658.8094 Press    =      -470.6538 
-Volume   =     11003.4069 
-SHAKE stats (type/ave/delta) on step 15000
-  3 1.00005 1.00133e-05
-  4 109.47 0.000728749
----------------- Step    15000 ----- CPU =     45.1702 (sec) ----------------
-TotEng   =     -3359.0639 KinEng   =       657.7848 Temp     =       303.1225 
-PotEng   =     -4016.8487 E_bond   =         0.4738 E_angle  =         0.9952 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       781.1998 
-E_coul   =     14861.9066 E_long   =    -19661.4241 Press    =       509.2130 
-Volume   =     10993.0681 
-SHAKE stats (type/ave/delta) on step 16000
-  3 0.999949 7.59169e-06
-  4 109.47 0.000591131
----------------- Step    16000 ----- CPU =     48.1019 (sec) ----------------
-TotEng   =     -3385.3242 KinEng   =       663.6198 Temp     =       305.8114 
-PotEng   =     -4048.9440 E_bond   =         1.3479 E_angle  =         1.5583 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       776.2929 
-E_coul   =     14831.2636 E_long   =    -19659.4068 Press    =       309.2336 
-Volume   =     10754.2707 
-SHAKE stats (type/ave/delta) on step 17000
-  3 0.999951 7.44119e-06
-  4 109.47 0.000803376
----------------- Step    17000 ----- CPU =     50.8940 (sec) ----------------
-TotEng   =     -3369.3847 KinEng   =       671.1181 Temp     =       309.2668 
-PotEng   =     -4040.5029 E_bond   =         0.2251 E_angle  =         0.8086 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       800.9414 
-E_coul   =     14817.0096 E_long   =    -19659.4875 Press    =       752.6288 
-Volume   =     10871.7853 
-SHAKE stats (type/ave/delta) on step 18000
-  3 0.999952 5.52828e-06
-  4 109.47 0.00048863
----------------- Step    18000 ----- CPU =     53.7277 (sec) ----------------
-TotEng   =     -3423.0823 KinEng   =       615.0580 Temp     =       283.4330 
-PotEng   =     -4038.1403 E_bond   =         0.6003 E_angle  =         2.6786 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       788.0892 
-E_coul   =     14830.5545 E_long   =    -19660.0629 Press    =       663.2937 
-Volume   =     10693.0531 
-SHAKE stats (type/ave/delta) on step 19000
-  3 0.999997 4.13588e-06
-  4 109.47 0.000372481
----------------- Step    19000 ----- CPU =     56.5586 (sec) ----------------
-TotEng   =     -3422.5265 KinEng   =       630.2551 Temp     =       290.4362 
-PotEng   =     -4052.7816 E_bond   =         0.7537 E_angle  =         2.3380 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       745.5172 
-E_coul   =     14859.2657 E_long   =    -19660.6563 Press    =      -474.5220 
-Volume   =     10913.3813 
-SHAKE stats (type/ave/delta) on step 20000
-  3 0.999948 1.20785e-05
-  4 109.47 0.00111824
----------------- Step    20000 ----- CPU =     59.4477 (sec) ----------------
-TotEng   =     -3353.2953 KinEng   =       640.2041 Temp     =       295.0209 
-PotEng   =     -3993.4993 E_bond   =         0.5057 E_angle  =         1.6210 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       784.5263 
-E_coul   =     14880.5457 E_long   =    -19660.6980 Press    =      1211.8807 
-Volume   =     10639.9454 
-SHAKE stats (type/ave/delta) on step 21000
-  3 0.999941 1.14491e-05
-  4 109.47 0.00142588
----------------- Step    21000 ----- CPU =     62.2977 (sec) ----------------
-TotEng   =     -3362.5395 KinEng   =       655.1027 Temp     =       301.8865 
-PotEng   =     -4017.6423 E_bond   =         0.2962 E_angle  =         1.3401 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       702.3295 
-E_coul   =     14935.1395 E_long   =    -19656.7475 Press    =     -1028.4481 
-Volume   =     10978.1874 
-SHAKE stats (type/ave/delta) on step 22000
-  3 1.00001 5.21217e-06
-  4 109.47 0.000452261
----------------- Step    22000 ----- CPU =     65.4058 (sec) ----------------
-TotEng   =     -3434.5652 KinEng   =       617.7938 Temp     =       284.6937 
-PotEng   =     -4052.3590 E_bond   =         0.3110 E_angle  =         1.1585 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       788.3362 
-E_coul   =     14817.5206 E_long   =    -19659.6852 Press    =       889.2786 
-Volume   =     10677.5120 
-SHAKE stats (type/ave/delta) on step 23000
-  3 1.0001 4.16178e-06
-  4 109.47 0.000351314
----------------- Step    23000 ----- CPU =     68.2484 (sec) ----------------
-TotEng   =     -3397.5448 KinEng   =       626.1480 Temp     =       288.5435 
-PotEng   =     -4023.6928 E_bond   =         1.2374 E_angle  =         1.1930 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       752.5580 
-E_coul   =     14881.0880 E_long   =    -19659.7692 Press    =      -276.1409 
-Volume   =     11036.5325 
-SHAKE stats (type/ave/delta) on step 24000
-  3 0.99993 8.30405e-06
-  4 109.47 0.000861133
----------------- Step    24000 ----- CPU =     71.0297 (sec) ----------------
-TotEng   =     -3373.3279 KinEng   =       653.6321 Temp     =       301.2088 
-PotEng   =     -4026.9600 E_bond   =         0.2053 E_angle  =         1.3598 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       773.6409 
-E_coul   =     14858.1373 E_long   =    -19660.3033 Press    =       424.2772 
-Volume   =     10807.5005 
-SHAKE stats (type/ave/delta) on step 25000
-  3 0.999845 8.19297e-06
-  4 109.47 0.000584404
----------------- Step    25000 ----- CPU =     73.8280 (sec) ----------------
-TotEng   =     -3362.2883 KinEng   =       644.7650 Temp     =       297.1227 
-PotEng   =     -4007.0533 E_bond   =         0.7695 E_angle  =         1.3129 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       782.5274 
-E_coul   =     14866.5024 E_long   =    -19658.1655 Press    =       807.6837 
-Volume   =     10754.3122 
-SHAKE stats (type/ave/delta) on step 26000
-  3 1.00007 6.04409e-06
-  4 109.47 0.000592977
----------------- Step    26000 ----- CPU =     76.6580 (sec) ----------------
-TotEng   =     -3371.1543 KinEng   =       674.7966 Temp     =       310.9619 
-PotEng   =     -4045.9509 E_bond   =         0.3226 E_angle  =         1.6138 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       798.8841 
-E_coul   =     14814.8336 E_long   =    -19661.6050 Press    =       512.3227 
-Volume   =     10994.8851 
-SHAKE stats (type/ave/delta) on step 27000
-  3 1.00008 6.22107e-06
-  4 109.47 0.000661663
----------------- Step    27000 ----- CPU =     79.5069 (sec) ----------------
-TotEng   =     -3398.5149 KinEng   =       646.2592 Temp     =       297.8112 
-PotEng   =     -4044.7742 E_bond   =         0.3819 E_angle  =         1.7328 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       776.0040 
-E_coul   =     14837.3870 E_long   =    -19660.2799 Press    =       219.7852 
-Volume   =     10951.5101 
-SHAKE stats (type/ave/delta) on step 28000
-  3 1.00009 3.94865e-06
-  4 109.47 0.000357914
----------------- Step    28000 ----- CPU =     82.2648 (sec) ----------------
-TotEng   =     -3425.1194 KinEng   =       611.2416 Temp     =       281.6743 
-PotEng   =     -4036.3611 E_bond   =         0.5143 E_angle  =         0.7171 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       766.6345 
-E_coul   =     14854.7733 E_long   =    -19659.0003 Press    =      -221.8344 
-Volume   =     11018.7544 
-SHAKE stats (type/ave/delta) on step 29000
-  3 1.00007 8.10453e-06
-  4 109.47 0.000608193
----------------- Step    29000 ----- CPU =     85.0833 (sec) ----------------
-TotEng   =     -3400.6239 KinEng   =       655.8518 Temp     =       302.2317 
-PotEng   =     -4056.4757 E_bond   =         0.5041 E_angle  =         1.6246 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       807.0605 
-E_coul   =     14794.8521 E_long   =    -19660.5170 Press    =       889.9564 
-Volume   =     10842.1129 
-SHAKE stats (type/ave/delta) on step 30000
-  3 0.999998 9.93424e-06
-  4 109.47 0.000938692
----------------- Step    30000 ----- CPU =     87.9310 (sec) ----------------
-TotEng   =     -3323.4643 KinEng   =       703.3099 Temp     =       324.1015 
-PotEng   =     -4026.7742 E_bond   =         0.2571 E_angle  =         2.1462 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       751.5408 
-E_coul   =     14880.0502 E_long   =    -19660.7686 Press    =      -170.0988 
-Volume   =     11013.4239 
-SHAKE stats (type/ave/delta) on step 31000
-  3 0.999947 5.94319e-06
-  4 109.47 0.000520845
----------------- Step    31000 ----- CPU =     90.7144 (sec) ----------------
-TotEng   =     -3322.2049 KinEng   =       669.9728 Temp     =       308.7390 
-PotEng   =     -3992.1777 E_bond   =         0.9276 E_angle  =         2.4041 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       716.8530 
-E_coul   =     14949.4230 E_long   =    -19661.7854 Press    =      -425.7708 
-Volume   =     10913.0815 
-SHAKE stats (type/ave/delta) on step 32000
-  3 0.99999 7.76178e-06
-  4 109.47 0.000606371
----------------- Step    32000 ----- CPU =     93.6085 (sec) ----------------
-TotEng   =     -3337.5915 KinEng   =       670.1502 Temp     =       308.8207 
-PotEng   =     -4007.7417 E_bond   =         0.3445 E_angle  =         2.0300 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       811.3868 
-E_coul   =     14837.7561 E_long   =    -19659.2592 Press    =      1452.2443 
-Volume   =     10701.4652 
-SHAKE stats (type/ave/delta) on step 33000
-  3 1.00001 7.49351e-06
-  4 109.47 0.0004893
----------------- Step    33000 ----- CPU =     96.5253 (sec) ----------------
-TotEng   =     -3400.6586 KinEng   =       636.0462 Temp     =       293.1048 
-PotEng   =     -4036.7048 E_bond   =         0.4366 E_angle  =         1.7540 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       788.7182 
-E_coul   =     14832.3071 E_long   =    -19659.9208 Press    =       697.7765 
-Volume   =     10774.5456 
-SHAKE stats (type/ave/delta) on step 34000
-  3 1.00004 4.51531e-06
-  4 109.47 0.00040154
----------------- Step    34000 ----- CPU =     99.3757 (sec) ----------------
-TotEng   =     -3359.4090 KinEng   =       651.5619 Temp     =       300.2548 
-PotEng   =     -4010.9709 E_bond   =         0.3152 E_angle  =         0.9794 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       751.3133 
-E_coul   =     14895.1150 E_long   =    -19658.6938 Press    =        52.4465 
-Volume   =     10915.2432 
-SHAKE stats (type/ave/delta) on step 35000
-  3 0.999984 3.78364e-06
-  4 109.47 0.00041851
----------------- Step    35000 ----- CPU =    102.2506 (sec) ----------------
-TotEng   =     -3337.2684 KinEng   =       630.6561 Temp     =       290.6209 
-PotEng   =     -3967.9245 E_bond   =         0.7866 E_angle  =         1.2213 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       731.9424 
-E_coul   =     14956.0287 E_long   =    -19657.9035 Press    =        81.2301 
-Volume   =     10884.8696 
-SHAKE stats (type/ave/delta) on step 36000
-  3 0.999907 4.16486e-06
-  4 109.47 0.000398898
----------------- Step    36000 ----- CPU =    105.1085 (sec) ----------------
-TotEng   =     -3342.4412 KinEng   =       639.4587 Temp     =       294.6774 
-PotEng   =     -3981.9000 E_bond   =         0.3280 E_angle  =         3.2007 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       779.0656 
-E_coul   =     14896.1101 E_long   =    -19660.6044 Press    =       871.4926 
-Volume   =     10919.9723 
-SHAKE stats (type/ave/delta) on step 37000
-  3 0.999983 5.03881e-06
-  4 109.47 0.000394827
----------------- Step    37000 ----- CPU =    107.9378 (sec) ----------------
-TotEng   =     -3361.7845 KinEng   =       670.8622 Temp     =       309.1489 
-PotEng   =     -4032.6467 E_bond   =         1.0375 E_angle  =         2.0017 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       744.3867 
-E_coul   =     14881.6607 E_long   =    -19661.7332 Press    =      -721.0391 
-Volume   =     11140.3764 
-SHAKE stats (type/ave/delta) on step 38000
-  3 0.999954 5.05193e-06
-  4 109.47 0.000410461
----------------- Step    38000 ----- CPU =    110.6870 (sec) ----------------
-TotEng   =     -3337.6913 KinEng   =       675.8157 Temp     =       311.4315 
-PotEng   =     -4013.5070 E_bond   =         0.9755 E_angle  =         2.1477 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       697.6563 
-E_coul   =     14944.8885 E_long   =    -19659.1750 Press    =     -1109.1962 
-Volume   =     10921.4476 
-SHAKE stats (type/ave/delta) on step 39000
-  3 0.99991 7.47234e-06
-  4 109.47 0.00072721
----------------- Step    39000 ----- CPU =    113.4488 (sec) ----------------
-TotEng   =     -3324.3779 KinEng   =       680.2567 Temp     =       313.4780 
-PotEng   =     -4004.6345 E_bond   =         1.5234 E_angle  =         2.4048 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       711.2387 
-E_coul   =     14938.2764 E_long   =    -19658.0778 Press    =     -1251.2159 
-Volume   =     11191.6481 
-SHAKE stats (type/ave/delta) on step 40000
-  3 1.00007 4.46699e-06
-  4 109.47 0.00035493
----------------- Step    40000 ----- CPU =    116.3045 (sec) ----------------
-TotEng   =     -3363.1870 KinEng   =       653.0672 Temp     =       300.9485 
-PotEng   =     -4016.2542 E_bond   =         0.1118 E_angle  =         1.5752 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       694.6249 
-E_coul   =     14945.1190 E_long   =    -19657.6852 Press    =      -560.5441 
-Volume   =     10569.3516 
-SHAKE stats (type/ave/delta) on step 41000
-  3 0.999949 4.49193e-06
-  4 109.47 0.00046932
----------------- Step    41000 ----- CPU =    119.1277 (sec) ----------------
-TotEng   =     -3306.4517 KinEng   =       668.9605 Temp     =       308.2725 
-PotEng   =     -3975.4122 E_bond   =         0.6900 E_angle  =         1.6981 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       690.2640 
-E_coul   =     14990.7196 E_long   =    -19658.7841 Press    =     -1198.0372 
-Volume   =     11164.7116 
-SHAKE stats (type/ave/delta) on step 42000
-  3 1.00001 4.39386e-06
-  4 109.47 0.000364932
----------------- Step    42000 ----- CPU =    121.9373 (sec) ----------------
-TotEng   =     -3291.0304 KinEng   =       656.5310 Temp     =       302.5447 
-PotEng   =     -3947.5615 E_bond   =         0.4365 E_angle  =         1.2744 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       708.5238 
-E_coul   =     14999.1410 E_long   =    -19656.9371 Press    =      -501.2819 
-Volume   =     11070.0331 
-SHAKE stats (type/ave/delta) on step 43000
-  3 1.00004 8.144e-06
-  4 109.47 0.000779634
----------------- Step    43000 ----- CPU =    125.0166 (sec) ----------------
-TotEng   =     -3364.6938 KinEng   =       639.4989 Temp     =       294.6959 
-PotEng   =     -4004.1926 E_bond   =         0.4285 E_angle  =         2.0634 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       703.9063 
-E_coul   =     14949.3228 E_long   =    -19659.9136 Press    =      -908.5620 
-Volume   =     10804.8433 
-SHAKE stats (type/ave/delta) on step 44000
-  3 1.00002 1.17891e-05
-  4 109.47 0.000981274
----------------- Step    44000 ----- CPU =    128.0491 (sec) ----------------
-TotEng   =     -3438.7041 KinEng   =       622.9269 Temp     =       287.0592 
-PotEng   =     -4061.6310 E_bond   =         0.5275 E_angle  =         1.1095 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       706.1887 
-E_coul   =     14890.9420 E_long   =    -19660.3986 Press    =     -1467.5688 
-Volume   =     10885.1197 
-SHAKE stats (type/ave/delta) on step 45000
-  3 0.999873 6.29749e-06
-  4 109.47 0.000498729
----------------- Step    45000 ----- CPU =    131.0062 (sec) ----------------
-TotEng   =     -3373.5691 KinEng   =       658.5937 Temp     =       303.4952 
-PotEng   =     -4032.1628 E_bond   =         1.4180 E_angle  =         2.1578 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       758.7775 
-E_coul   =     14866.5601 E_long   =    -19661.0763 Press    =       -25.5456 
-Volume   =     10999.7669 
-SHAKE stats (type/ave/delta) on step 46000
-  3 0.999887 6.2673e-06
-  4 109.47 0.00060117
----------------- Step    46000 ----- CPU =    133.9415 (sec) ----------------
-TotEng   =     -3359.8013 KinEng   =       667.9639 Temp     =       307.8132 
-PotEng   =     -4027.7652 E_bond   =         0.4093 E_angle  =         2.2179 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       818.6538 
-E_coul   =     14813.7689 E_long   =    -19662.8150 Press    =      1158.6263 
-Volume   =     10987.0753 
-SHAKE stats (type/ave/delta) on step 47000
-  3 0.999966 4.66609e-06
-  4 109.47 0.000414456
----------------- Step    47000 ----- CPU =    136.9584 (sec) ----------------
-TotEng   =     -3342.9105 KinEng   =       688.8106 Temp     =       317.4199 
-PotEng   =     -4031.7211 E_bond   =         0.6672 E_angle  =         3.7576 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       742.7436 
-E_coul   =     14882.6193 E_long   =    -19661.5089 Press    =      -208.4763 
-Volume   =     10887.8624 
-SHAKE stats (type/ave/delta) on step 48000
-  3 0.999989 1.00829e-05
-  4 109.47 0.000871578
----------------- Step    48000 ----- CPU =    139.9610 (sec) ----------------
-TotEng   =     -3280.8137 KinEng   =       707.2814 Temp     =       325.9317 
-PotEng   =     -3988.0951 E_bond   =         1.6529 E_angle  =         1.8657 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       769.2654 
-E_coul   =     14898.9163 E_long   =    -19659.7954 Press    =       558.4097 
-Volume   =     10940.8318 
-SHAKE stats (type/ave/delta) on step 49000
-  3 1.00003 4.81556e-06
-  4 109.47 0.000370292
----------------- Step    49000 ----- CPU =    142.9154 (sec) ----------------
-TotEng   =     -3382.4583 KinEng   =       631.9869 Temp     =       291.2342 
-PotEng   =     -4014.4453 E_bond   =         0.3098 E_angle  =         1.2192 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       740.3744 
-E_coul   =     14904.0709 E_long   =    -19660.4195 Press    =       131.9175 
-Volume   =     10619.4219 
-SHAKE stats (type/ave/delta) on step 50000
-  3 0.99996 1.25151e-05
-  4 109.47 0.000789316
----------------- Step    50000 ----- CPU =    145.9015 (sec) ----------------
-TotEng   =     -3441.6855 KinEng   =       625.8331 Temp     =       288.3984 
-PotEng   =     -4067.5186 E_bond   =         1.4503 E_angle  =         1.4908 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       715.9529 
-E_coul   =     14873.5944 E_long   =    -19660.0071 Press    =      -993.0299 
-Volume   =     10831.1727 
-SHAKE stats (type/ave/delta) on step 51000
-  3 1.00001 5.86052e-06
-  4 109.47 0.00050326
----------------- Step    51000 ----- CPU =    148.9041 (sec) ----------------
-TotEng   =     -3380.1463 KinEng   =       653.5623 Temp     =       301.1767 
-PotEng   =     -4033.7086 E_bond   =         0.6761 E_angle  =         1.8920 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       745.4452 
-E_coul   =     14876.4849 E_long   =    -19658.2068 Press    =       156.4787 
-Volume   =     10706.7584 
-SHAKE stats (type/ave/delta) on step 52000
-  3 1.00001 4.1115e-06
-  4 109.47 0.000382256
----------------- Step    52000 ----- CPU =    151.8867 (sec) ----------------
-TotEng   =     -3385.5846 KinEng   =       605.2242 Temp     =       278.9013 
-PotEng   =     -3990.8088 E_bond   =         1.3260 E_angle  =         1.9637 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       746.2823 
-E_coul   =     14919.1425 E_long   =    -19659.5233 Press    =       267.8424 
-Volume   =     10873.3800 
-SHAKE stats (type/ave/delta) on step 53000
-  3 1.00001 5.48835e-06
-  4 109.47 0.000517629
----------------- Step    53000 ----- CPU =    155.0714 (sec) ----------------
-TotEng   =     -3364.2294 KinEng   =       651.2500 Temp     =       300.1111 
-PotEng   =     -4015.4794 E_bond   =         0.8212 E_angle  =         1.1770 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       731.3016 
-E_coul   =     14908.9697 E_long   =    -19657.7490 Press    =      -451.9164 
-Volume   =     11025.7417 
-SHAKE stats (type/ave/delta) on step 54000
-  3 1.00011 5.37927e-06
-  4 109.47 0.00065784
----------------- Step    54000 ----- CPU =    158.1101 (sec) ----------------
-TotEng   =     -3316.8062 KinEng   =       670.6581 Temp     =       309.0548 
-PotEng   =     -3987.4643 E_bond   =         0.7766 E_angle  =         1.2703 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       745.1426 
-E_coul   =     14923.7098 E_long   =    -19658.3635 Press    =        67.9801 
-Volume   =     10907.7324 
-SHAKE stats (type/ave/delta) on step 55000
-  3 1 9.16646e-06
-  4 109.47 0.000935481
----------------- Step    55000 ----- CPU =    161.1732 (sec) ----------------
-TotEng   =     -3361.1262 KinEng   =       664.9358 Temp     =       306.4178 
-PotEng   =     -4026.0621 E_bond   =         0.7876 E_angle  =         1.0174 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       779.0855 
-E_coul   =     14853.8162 E_long   =    -19660.7687 Press    =       437.1730 
-Volume   =     10873.8017 
-SHAKE stats (type/ave/delta) on step 56000
-  3 0.999921 4.46687e-06
-  4 109.47 0.000336546
----------------- Step    56000 ----- CPU =    164.1976 (sec) ----------------
-TotEng   =     -3334.5430 KinEng   =       624.2192 Temp     =       287.6547 
-PotEng   =     -3958.7623 E_bond   =         0.8576 E_angle  =         1.6442 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       711.7985 
-E_coul   =     14986.8446 E_long   =    -19659.9072 Press    =      -229.0653 
-Volume   =     10881.8489 
-SHAKE stats (type/ave/delta) on step 57000
-  3 1.00011 1.03275e-05
-  4 109.47 0.000835473
----------------- Step    57000 ----- CPU =    167.2390 (sec) ----------------
-TotEng   =     -3390.7280 KinEng   =       650.8885 Temp     =       299.9445 
-PotEng   =     -4041.6165 E_bond   =         1.4652 E_angle  =         1.8992 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       730.0905 
-E_coul   =     14885.0955 E_long   =    -19660.1669 Press    =      -166.0283 
-Volume   =     10589.8249 
-SHAKE stats (type/ave/delta) on step 58000
-  3 1.00007 1.02884e-05
-  4 109.47 0.0010975
----------------- Step    58000 ----- CPU =    170.3894 (sec) ----------------
-TotEng   =     -3337.4656 KinEng   =       657.2951 Temp     =       302.8968 
-PotEng   =     -3994.7607 E_bond   =         0.3471 E_angle  =         1.3346 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       761.8820 
-E_coul   =     14901.8163 E_long   =    -19660.1408 Press    =       -91.4504 
-Volume   =     11140.1770 
-SHAKE stats (type/ave/delta) on step 59000
-  3 0.999941 9.6267e-06
-  4 109.47 0.00112976
----------------- Step    59000 ----- CPU =    173.4503 (sec) ----------------
-TotEng   =     -3370.1232 KinEng   =       659.8390 Temp     =       304.0691 
-PotEng   =     -4029.9622 E_bond   =         0.8438 E_angle  =         1.3560 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       784.9209 
-E_coul   =     14843.3799 E_long   =    -19660.4629 Press    =       864.3597 
-Volume   =     10681.7513 
-SHAKE stats (type/ave/delta) on step 60000
-  3 0.999926 4.63288e-06
-  4 109.47 0.000460512
----------------- Step    60000 ----- CPU =    176.5971 (sec) ----------------
-TotEng   =     -3390.3305 KinEng   =       642.5182 Temp     =       296.0873 
-PotEng   =     -4032.8487 E_bond   =         0.2577 E_angle  =         1.4901 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       714.0456 
-E_coul   =     14907.8151 E_long   =    -19656.4572 Press    =      -217.6336 
-Volume   =     10564.7710 
-SHAKE stats (type/ave/delta) on step 61000
-  3 1.00001 5.58627e-06
-  4 109.47 0.000603801
----------------- Step    61000 ----- CPU =    179.7474 (sec) ----------------
-TotEng   =     -3369.1902 KinEng   =       668.5092 Temp     =       308.0645 
-PotEng   =     -4037.6993 E_bond   =         1.0182 E_angle  =         3.0614 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       799.8993 
-E_coul   =     14821.0602 E_long   =    -19662.7384 Press    =       843.3558 
-Volume   =     10791.4162 
-SHAKE stats (type/ave/delta) on step 62000
-  3 0.999931 4.03496e-06
-  4 109.47 0.000434928
----------------- Step    62000 ----- CPU =    182.8353 (sec) ----------------
-TotEng   =     -3351.7228 KinEng   =       634.6939 Temp     =       292.4817 
-PotEng   =     -3986.4168 E_bond   =         1.1030 E_angle  =         3.2862 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       766.8174 
-E_coul   =     14901.7631 E_long   =    -19659.3864 Press    =       301.3658 
-Volume   =     10990.3014 
-SHAKE stats (type/ave/delta) on step 63000
-  3 0.999909 6.01263e-06
-  4 109.47 0.000764962
----------------- Step    63000 ----- CPU =    185.8061 (sec) ----------------
-TotEng   =     -3367.2162 KinEng   =       670.1258 Temp     =       308.8095 
-PotEng   =     -4037.3420 E_bond   =         1.5833 E_angle  =         1.9585 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       706.3129 
-E_coul   =     14912.3702 E_long   =    -19659.5669 Press    =      -998.1518 
-Volume   =     10820.9797 
-SHAKE stats (type/ave/delta) on step 64000
-  3 0.999977 5.55224e-06
-  4 109.47 0.000547173
----------------- Step    64000 ----- CPU =    188.6703 (sec) ----------------
-TotEng   =     -3292.6783 KinEng   =       662.2727 Temp     =       305.1906 
-PotEng   =     -3954.9510 E_bond   =         1.1395 E_angle  =         3.8814 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       793.1356 
-E_coul   =     14907.2870 E_long   =    -19660.3944 Press    =      1738.3671 
-Volume   =     10718.2299 
-SHAKE stats (type/ave/delta) on step 65000
-  3 1.00006 5.48297e-06
-  4 109.47 0.000483875
----------------- Step    65000 ----- CPU =    191.6239 (sec) ----------------
-TotEng   =     -3339.0803 KinEng   =       677.6284 Temp     =       312.2669 
-PotEng   =     -4016.7088 E_bond   =         2.4890 E_angle  =         2.4881 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       776.3601 
-E_coul   =     14861.3550 E_long   =    -19659.4009 Press    =       354.3678 
-Volume   =     10900.0890 
-SHAKE stats (type/ave/delta) on step 66000
-  3 1.00005 4.7489e-06
-  4 109.47 0.000395266
----------------- Step    66000 ----- CPU =    194.5529 (sec) ----------------
-TotEng   =     -3385.0828 KinEng   =       655.9281 Temp     =       302.2669 
-PotEng   =     -4041.0109 E_bond   =         1.5511 E_angle  =         2.1100 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       786.0098 
-E_coul   =     14828.8434 E_long   =    -19659.5251 Press    =       592.2411 
-Volume   =     10770.4237 
-SHAKE stats (type/ave/delta) on step 67000
-  3 0.999986 3.77384e-06
-  4 109.47 0.000400209
----------------- Step    67000 ----- CPU =    197.3690 (sec) ----------------
-TotEng   =     -3382.7786 KinEng   =       664.2881 Temp     =       306.1193 
-PotEng   =     -4047.0667 E_bond   =         1.3262 E_angle  =         1.2240 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       826.7805 
-E_coul   =     14782.2897 E_long   =    -19658.6871 Press    =      1807.6452 
-Volume   =     10514.1272 
-SHAKE stats (type/ave/delta) on step 68000
-  3 0.99988 6.01839e-06
-  4 109.47 0.000411387
----------------- Step    68000 ----- CPU =    200.2058 (sec) ----------------
-TotEng   =     -3370.2543 KinEng   =       663.9050 Temp     =       305.9428 
-PotEng   =     -4034.1593 E_bond   =         1.4393 E_angle  =         2.6668 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       737.0300 
-E_coul   =     14883.0350 E_long   =    -19658.3304 Press    =      -268.5540 
-Volume   =     10980.3263 
-SHAKE stats (type/ave/delta) on step 69000
-  3 0.999951 4.44381e-06
-  4 109.47 0.000366935
----------------- Step    69000 ----- CPU =    203.0694 (sec) ----------------
-TotEng   =     -3390.9958 KinEng   =       681.7337 Temp     =       314.1587 
-PotEng   =     -4072.7295 E_bond   =         0.7619 E_angle  =         3.1090 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       750.5398 
-E_coul   =     14833.6399 E_long   =    -19660.7801 Press    =      -504.2415 
-Volume   =     10925.9751 
-SHAKE stats (type/ave/delta) on step 70000
-  3 1.00003 4.19939e-06
-  4 109.47 0.000356073
----------------- Step    70000 ----- CPU =    205.9112 (sec) ----------------
-TotEng   =     -3379.7375 KinEng   =       658.8177 Temp     =       303.5985 
-PotEng   =     -4038.5553 E_bond   =         1.0195 E_angle  =         1.4803 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       712.2792 
-E_coul   =     14905.8592 E_long   =    -19659.1934 Press    =      -919.1047 
-Volume   =     10891.0907 
-SHAKE stats (type/ave/delta) on step 71000
-  3 0.999908 3.66752e-06
-  4 109.47 0.000381279
----------------- Step    71000 ----- CPU =    208.7467 (sec) ----------------
-TotEng   =     -3359.3617 KinEng   =       653.3612 Temp     =       301.0840 
-PotEng   =     -4012.7229 E_bond   =         1.3706 E_angle  =         2.2529 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       744.1443 
-E_coul   =     14900.9456 E_long   =    -19661.4362 Press    =        54.9156 
-Volume   =     10868.9366 
-SHAKE stats (type/ave/delta) on step 72000
-  3 1.00011 6.03369e-06
-  4 109.47 0.000558464
----------------- Step    72000 ----- CPU =    211.6012 (sec) ----------------
-TotEng   =     -3391.0775 KinEng   =       642.0660 Temp     =       295.8789 
-PotEng   =     -4033.1435 E_bond   =         0.5990 E_angle  =         2.3885 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       725.2920 
-E_coul   =     14896.2986 E_long   =    -19657.7216 Press    =      -896.9919 
-Volume   =     11124.8871 
-SHAKE stats (type/ave/delta) on step 73000
-  3 0.999931 6.60043e-06
-  4 109.47 0.000744177
----------------- Step    73000 ----- CPU =    214.5803 (sec) ----------------
-TotEng   =     -3419.4780 KinEng   =       622.2873 Temp     =       286.7644 
-PotEng   =     -4041.7653 E_bond   =         1.9217 E_angle  =         2.2575 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       733.3724 
-E_coul   =     14880.3850 E_long   =    -19659.7018 Press    =      -648.2545 
-Volume   =     10949.0891 
-SHAKE stats (type/ave/delta) on step 74000
-  3 0.999987 6.60496e-06
-  4 109.47 0.000500983
----------------- Step    74000 ----- CPU =    217.5083 (sec) ----------------
-TotEng   =     -3343.5185 KinEng   =       643.2276 Temp     =       296.4142 
-PotEng   =     -3986.7461 E_bond   =         0.5411 E_angle  =         3.6728 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       766.1006 
-E_coul   =     14901.2164 E_long   =    -19658.2769 Press    =       211.2146 
-Volume   =     11056.1398 
-SHAKE stats (type/ave/delta) on step 75000
-  3 1.00005 7.70665e-06
-  4 109.47 0.000785802
----------------- Step    75000 ----- CPU =    220.3156 (sec) ----------------
-TotEng   =     -3375.3922 KinEng   =       632.2596 Temp     =       291.3599 
-PotEng   =     -4007.6518 E_bond   =         1.1306 E_angle  =         4.6072 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       752.7772 
-E_coul   =     14893.4927 E_long   =    -19659.6595 Press    =       458.0887 
-Volume   =     10804.8698 
-SHAKE stats (type/ave/delta) on step 76000
-  3 0.999966 7.02453e-06
-  4 109.47 0.000497616
----------------- Step    76000 ----- CPU =    223.1703 (sec) ----------------
-TotEng   =     -3345.8419 KinEng   =       661.6834 Temp     =       304.9191 
-PotEng   =     -4007.5253 E_bond   =         0.5404 E_angle  =         4.4979 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       748.5116 
-E_coul   =     14899.0431 E_long   =    -19660.1183 Press    =        97.3733 
-Volume   =     10882.5418 
-SHAKE stats (type/ave/delta) on step 77000
-  3 0.999954 1.25352e-05
-  4 109.47 0.00123194
----------------- Step    77000 ----- CPU =    225.9707 (sec) ----------------
-TotEng   =     -3354.1483 KinEng   =       673.1688 Temp     =       310.2118 
-PotEng   =     -4027.3171 E_bond   =         2.8039 E_angle  =         4.0007 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       760.8855 
-E_coul   =     14863.6740 E_long   =    -19658.6812 Press    =        65.4041 
-Volume   =     10833.5571 
-SHAKE stats (type/ave/delta) on step 78000
-  3 1.00008 5.70919e-06
-  4 109.47 0.000458341
----------------- Step    78000 ----- CPU =    228.7808 (sec) ----------------
-TotEng   =     -3336.5104 KinEng   =       683.1153 Temp     =       314.7954 
-PotEng   =     -4019.6257 E_bond   =         2.5661 E_angle  =         4.0015 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       725.4277 
-E_coul   =     14908.0983 E_long   =    -19659.7195 Press    =      -287.0130 
-Volume   =     10886.6340 
-SHAKE stats (type/ave/delta) on step 79000
-  3 0.999942 7.96031e-06
-  4 109.47 0.00066996
----------------- Step    79000 ----- CPU =    231.6517 (sec) ----------------
-TotEng   =     -3356.4817 KinEng   =       661.5037 Temp     =       304.8363 
-PotEng   =     -4017.9855 E_bond   =         1.0979 E_angle  =         2.0928 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       764.8026 
-E_coul   =     14875.7329 E_long   =    -19661.7117 Press    =       112.5470 
-Volume   =     10995.2732 
-SHAKE stats (type/ave/delta) on step 80000
-  3 1.00011 7.74404e-06
-  4 109.47 0.000602193
----------------- Step    80000 ----- CPU =    234.4208 (sec) ----------------
-TotEng   =     -3442.4431 KinEng   =       626.7982 Temp     =       288.8431 
-PotEng   =     -4069.2413 E_bond   =         1.6617 E_angle  =         4.2739 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       779.4263 
-E_coul   =     14805.1285 E_long   =    -19659.7317 Press    =      -278.1626 
-Volume   =     10805.8499 
-SHAKE stats (type/ave/delta) on step 81000
-  3 1.00017 6.43686e-06
-  4 109.47 0.000506677
----------------- Step    81000 ----- CPU =    237.1994 (sec) ----------------
-TotEng   =     -3367.4379 KinEng   =       675.9822 Temp     =       311.5083 
-PotEng   =     -4043.4201 E_bond   =         0.9900 E_angle  =         1.8576 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       758.9739 
-E_coul   =     14854.8992 E_long   =    -19660.1409 Press    =        76.1338 
-Volume   =     10832.8260 
-SHAKE stats (type/ave/delta) on step 82000
-  3 1.00005 9.67662e-06
-  4 109.47 0.00106186
----------------- Step    82000 ----- CPU =    239.9541 (sec) ----------------
-TotEng   =     -3388.4672 KinEng   =       659.1247 Temp     =       303.7399 
-PotEng   =     -4047.5919 E_bond   =         1.0523 E_angle  =         3.3657 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       755.0183 
-E_coul   =     14852.4587 E_long   =    -19659.4869 Press    =        13.2009 
-Volume   =     10812.8999 
-SHAKE stats (type/ave/delta) on step 83000
-  3 0.999912 5.91369e-06
-  4 109.47 0.000627753
----------------- Step    83000 ----- CPU =    242.8133 (sec) ----------------
-TotEng   =     -3337.6764 KinEng   =       655.7515 Temp     =       302.1855 
-PotEng   =     -3993.4279 E_bond   =         0.5742 E_angle  =         4.0758 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       792.4161 
-E_coul   =     14870.5484 E_long   =    -19661.0424 Press    =       958.2162 
-Volume   =     10872.4107 
-SHAKE stats (type/ave/delta) on step 84000
-  3 0.99991 3.73204e-06
-  4 109.47 0.000349847
----------------- Step    84000 ----- CPU =    245.8338 (sec) ----------------
-TotEng   =     -3320.3801 KinEng   =       640.1459 Temp     =       294.9941 
-PotEng   =     -3960.5261 E_bond   =         1.0264 E_angle  =         3.1086 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       683.6718 
-E_coul   =     15011.2256 E_long   =    -19659.5585 Press    =      -843.6783 
-Volume   =     10787.3659 
-SHAKE stats (type/ave/delta) on step 85000
-  3 1.00002 4.27872e-06
-  4 109.47 0.000376378
----------------- Step    85000 ----- CPU =    248.6598 (sec) ----------------
-TotEng   =     -3366.4762 KinEng   =       638.7966 Temp     =       294.3723 
-PotEng   =     -4005.2728 E_bond   =         1.8317 E_angle  =         4.3800 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       740.3302 
-E_coul   =     14910.5579 E_long   =    -19662.3726 Press    =       244.3956 
-Volume   =     10790.5075 
-SHAKE stats (type/ave/delta) on step 86000
-  3 1.00008 1.10817e-05
-  4 109.47 0.000614518
----------------- Step    86000 ----- CPU =    251.4013 (sec) ----------------
-TotEng   =     -3403.3736 KinEng   =       633.1673 Temp     =       291.7782 
-PotEng   =     -4036.5409 E_bond   =         0.9273 E_angle  =         4.0695 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       775.9221 
-E_coul   =     14844.2336 E_long   =    -19661.6935 Press    =       700.0493 
-Volume   =     10779.4680 
-SHAKE stats (type/ave/delta) on step 87000
-  3 0.999946 6.04884e-06
-  4 109.47 0.00066851
----------------- Step    87000 ----- CPU =    254.1488 (sec) ----------------
-TotEng   =     -3351.2234 KinEng   =       665.5638 Temp     =       306.7073 
-PotEng   =     -4016.7872 E_bond   =         2.4106 E_angle  =         2.5314 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       752.6256 
-E_coul   =     14885.3424 E_long   =    -19659.6973 Press    =       -82.3486 
-Volume   =     10766.5383 
-SHAKE stats (type/ave/delta) on step 88000
-  3 0.999991 9.52229e-06
-  4 109.47 0.000974477
----------------- Step    88000 ----- CPU =    256.9962 (sec) ----------------
-TotEng   =     -3438.2806 KinEng   =       618.9605 Temp     =       285.2313 
-PotEng   =     -4057.2411 E_bond   =         0.6562 E_angle  =         2.3070 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       708.2065 
-E_coul   =     14891.8205 E_long   =    -19660.2312 Press    =     -1184.0076 
-Volume   =     10674.2701 
-SHAKE stats (type/ave/delta) on step 89000
-  3 1.00002 9.43534e-06
-  4 109.47 0.000858096
----------------- Step    89000 ----- CPU =    259.8293 (sec) ----------------
-TotEng   =     -3365.1944 KinEng   =       624.5524 Temp     =       287.8082 
-PotEng   =     -3989.7468 E_bond   =         1.9474 E_angle  =         4.3520 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       731.9670 
-E_coul   =     14933.9927 E_long   =    -19662.0059 Press    =        31.7566 
-Volume   =     10916.8486 
-SHAKE stats (type/ave/delta) on step 90000
-  3 1.00001 3.52587e-06
-  4 109.47 0.000387209
----------------- Step    90000 ----- CPU =    262.5968 (sec) ----------------
-TotEng   =     -3388.2827 KinEng   =       668.1250 Temp     =       307.8875 
-PotEng   =     -4056.4077 E_bond   =         1.9648 E_angle  =         5.2332 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       763.7976 
-E_coul   =     14832.2148 E_long   =    -19659.6180 Press    =       171.5042 
-Volume   =     10791.0870 
-SHAKE stats (type/ave/delta) on step 91000
-  3 0.999971 3.52857e-06
-  4 109.47 0.000377776
----------------- Step    91000 ----- CPU =    265.3992 (sec) ----------------
-TotEng   =     -3351.6573 KinEng   =       633.8273 Temp     =       292.0823 
-PotEng   =     -3985.4846 E_bond   =         3.2857 E_angle  =         3.0834 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       683.7161 
-E_coul   =     14982.8329 E_long   =    -19658.4027 Press    =     -1741.3381 
-Volume   =     11066.6776 
-SHAKE stats (type/ave/delta) on step 92000
-  3 1.00004 4.32131e-06
-  4 109.47 0.000461226
----------------- Step    92000 ----- CPU =    268.1270 (sec) ----------------
-TotEng   =     -3326.8005 KinEng   =       643.9907 Temp     =       296.7659 
-PotEng   =     -3970.7912 E_bond   =         1.9040 E_angle  =         3.8437 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       704.5334 
-E_coul   =     14977.5207 E_long   =    -19658.5931 Press    =     -1108.3820 
-Volume   =     11252.5644 
-SHAKE stats (type/ave/delta) on step 93000
-  3 1.00001 6.43751e-06
-  4 109.47 0.000466217
----------------- Step    93000 ----- CPU =    270.9105 (sec) ----------------
-TotEng   =     -3352.7052 KinEng   =       659.4177 Temp     =       303.8749 
-PotEng   =     -4012.1228 E_bond   =         4.7532 E_angle  =         2.4779 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       764.2393 
-E_coul   =     14874.8865 E_long   =    -19658.4798 Press    =        66.1746 
-Volume   =     11053.4617 
-SHAKE stats (type/ave/delta) on step 94000
-  3 0.999964 9.13825e-06
-  4 109.47 0.000798812
----------------- Step    94000 ----- CPU =    274.2486 (sec) ----------------
-TotEng   =     -3408.0341 KinEng   =       605.3997 Temp     =       278.9822 
-PotEng   =     -4013.4338 E_bond   =         0.7741 E_angle  =         3.4508 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       767.9351 
-E_coul   =     14873.2172 E_long   =    -19658.8110 Press    =       564.6293 
-Volume   =     10624.2703 
-SHAKE stats (type/ave/delta) on step 95000
-  3 0.999935 4.03202e-06
-  4 109.47 0.000377486
----------------- Step    95000 ----- CPU =    277.0206 (sec) ----------------
-TotEng   =     -3345.5178 KinEng   =       671.3230 Temp     =       309.3612 
-PotEng   =     -4016.8408 E_bond   =         3.5254 E_angle  =         4.6035 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       773.0920 
-E_coul   =     14862.7889 E_long   =    -19660.8507 Press    =       161.8693 
-Volume   =     10856.8671 
-SHAKE stats (type/ave/delta) on step 96000
-  3 0.999908 4.47483e-06
-  4 109.47 0.000392611
----------------- Step    96000 ----- CPU =    279.6937 (sec) ----------------
-TotEng   =     -3390.7329 KinEng   =       664.6654 Temp     =       306.2932 
-PotEng   =     -4055.3983 E_bond   =         1.3653 E_angle  =         3.1299 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       678.7385 
-E_coul   =     14921.4506 E_long   =    -19660.0826 Press    =     -1391.7038 
-Volume   =     10758.2089 
-SHAKE stats (type/ave/delta) on step 97000
-  3 0.999855 5.2302e-06
-  4 109.47 0.000459865
----------------- Step    97000 ----- CPU =    282.3838 (sec) ----------------
-TotEng   =     -3339.9658 KinEng   =       658.7649 Temp     =       303.5741 
-PotEng   =     -3998.7306 E_bond   =         2.2020 E_angle  =         3.6450 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       729.4186 
-E_coul   =     14926.9363 E_long   =    -19660.9324 Press    =       304.0532 
-Volume   =     10676.5499 
-SHAKE stats (type/ave/delta) on step 98000
-  3 0.999928 5.23855e-06
-  4 109.47 0.000443545
----------------- Step    98000 ----- CPU =    285.0505 (sec) ----------------
-TotEng   =     -3375.8400 KinEng   =       626.0695 Temp     =       288.5074 
-PotEng   =     -4001.9096 E_bond   =         1.6205 E_angle  =         4.8057 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       746.4547 
-E_coul   =     14904.8410 E_long   =    -19659.6315 Press    =      -355.9916 
-Volume   =     10957.6490 
-SHAKE stats (type/ave/delta) on step 99000
-  3 0.999911 5.61094e-06
-  4 109.47 0.000472394
----------------- Step    99000 ----- CPU =    287.7373 (sec) ----------------
-TotEng   =     -3286.2356 KinEng   =       684.2765 Temp     =       315.3305 
-PotEng   =     -3970.5121 E_bond   =         2.3025 E_angle  =         4.7437 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       736.6147 
-E_coul   =     14946.4765 E_long   =    -19660.6495 Press    =       142.4460 
-Volume   =     10901.3581 
-SHAKE stats (type/ave/delta) on step 100000
-  3 0.999913 6.96987e-06
-  4 109.47 0.000494755
----------------- Step   100000 ----- CPU =    290.4410 (sec) ----------------
-TotEng   =     -3396.9617 KinEng   =       622.0571 Temp     =       286.6583 
-PotEng   =     -4019.0187 E_bond   =         2.6919 E_angle  =         7.0847 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       742.1857 
-E_coul   =     14888.8428 E_long   =    -19659.8239 Press    =        24.6912 
-Volume   =     10704.0396 
-SHAKE stats (type/ave/delta) on step 101000
-  3 1.00007 3.87732e-06
-  4 109.47 0.000393067
----------------- Step   101000 ----- CPU =    293.1825 (sec) ----------------
-TotEng   =     -3311.9902 KinEng   =       695.9493 Temp     =       320.7095 
-PotEng   =     -4007.9395 E_bond   =         0.6645 E_angle  =         2.5022 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       725.5387 
-E_coul   =     14919.8585 E_long   =    -19656.5034 Press    =      -476.5211 
-Volume   =     10921.0744 
-SHAKE stats (type/ave/delta) on step 102000
-  3 0.999911 5.26733e-06
-  4 109.47 0.000471253
----------------- Step   102000 ----- CPU =    295.8591 (sec) ----------------
-TotEng   =     -3354.4164 KinEng   =       675.0068 Temp     =       311.0588 
-PotEng   =     -4029.4232 E_bond   =         2.7924 E_angle  =         5.2843 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       750.5428 
-E_coul   =     14872.4299 E_long   =    -19660.4726 Press    =      -261.0600 
-Volume   =     10749.6659 
-SHAKE stats (type/ave/delta) on step 103000
-  3 1.00008 4.92492e-06
-  4 109.47 0.000416113
----------------- Step   103000 ----- CPU =    298.5575 (sec) ----------------
-TotEng   =     -3363.9650 KinEng   =       645.5700 Temp     =       297.4936 
-PotEng   =     -4009.5350 E_bond   =         2.6438 E_angle  =         4.5249 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       756.4488 
-E_coul   =     14888.2573 E_long   =    -19661.4098 Press    =       276.5061 
-Volume   =     10912.4986 
-SHAKE stats (type/ave/delta) on step 104000
-  3 0.999936 6.34689e-06
-  4 109.47 0.00054709
----------------- Step   104000 ----- CPU =    301.3323 (sec) ----------------
-TotEng   =     -3362.9793 KinEng   =       634.2458 Temp     =       292.2752 
-PotEng   =     -3997.2250 E_bond   =         3.8252 E_angle  =         4.1346 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       737.5677 
-E_coul   =     14915.9407 E_long   =    -19658.6933 Press    =       206.2614 
-Volume   =     10860.5882 
-SHAKE stats (type/ave/delta) on step 105000
-  3 1.00001 3.61056e-06
-  4 109.47 0.000378617
----------------- Step   105000 ----- CPU =    304.6145 (sec) ----------------
-TotEng   =     -3446.9831 KinEng   =       599.9216 Temp     =       276.4578 
-PotEng   =     -4046.9047 E_bond   =         1.8940 E_angle  =         4.2081 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       864.1058 
-E_coul   =     14744.2831 E_long   =    -19661.3956 Press    =      2090.1075 
-Volume   =     10701.0421 
-SHAKE stats (type/ave/delta) on step 106000
-  3 0.999955 4.21116e-06
-  4 109.47 0.000393767
----------------- Step   106000 ----- CPU =    307.4685 (sec) ----------------
-TotEng   =     -3312.3721 KinEng   =       670.2665 Temp     =       308.8743 
-PotEng   =     -3982.6386 E_bond   =         0.6051 E_angle  =         3.8661 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       739.2132 
-E_coul   =     14934.1196 E_long   =    -19660.4426 Press    =      -253.3531 
-Volume   =     11099.8774 
-SHAKE stats (type/ave/delta) on step 107000
-  3 0.999958 9.64252e-06
-  4 109.47 0.000698042
----------------- Step   107000 ----- CPU =    310.2127 (sec) ----------------
-TotEng   =     -3340.6099 KinEng   =       633.5490 Temp     =       291.9541 
-PotEng   =     -3974.1589 E_bond   =         3.1355 E_angle  =         4.1361 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       774.9873 
-E_coul   =     14904.3093 E_long   =    -19660.7272 Press    =       777.8807 
-Volume   =     11021.2802 
-SHAKE stats (type/ave/delta) on step 108000
-  3 1.00006 4.61522e-06
-  4 109.47 0.000393995
----------------- Step   108000 ----- CPU =    313.0132 (sec) ----------------
-TotEng   =     -3325.0299 KinEng   =       665.7369 Temp     =       306.7870 
-PotEng   =     -3990.7669 E_bond   =         2.1617 E_angle  =         4.0604 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       741.1579 
-E_coul   =     14921.8908 E_long   =    -19660.0376 Press    =        79.2675 
-Volume   =     10822.2160 
-SHAKE stats (type/ave/delta) on step 109000
-  3 0.99995 6.20428e-06
-  4 109.47 0.000435526
----------------- Step   109000 ----- CPU =    315.8011 (sec) ----------------
-TotEng   =     -3386.3455 KinEng   =       665.5829 Temp     =       306.7160 
-PotEng   =     -4051.9284 E_bond   =         1.3815 E_angle  =         2.8949 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       802.8467 
-E_coul   =     14798.3562 E_long   =    -19657.4078 Press    =       570.7214 
-Volume   =     10725.0016 
-SHAKE stats (type/ave/delta) on step 110000
-  3 1.00009 6.74913e-06
-  4 109.47 0.000611888
----------------- Step   110000 ----- CPU =    318.5827 (sec) ----------------
-TotEng   =     -3397.5618 KinEng   =       634.7381 Temp     =       292.5020 
-PotEng   =     -4032.2999 E_bond   =         1.6777 E_angle  =         3.4540 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       774.3089 
-E_coul   =     14850.0079 E_long   =    -19661.7484 Press    =       277.8849 
-Volume   =     10799.5067 
-SHAKE stats (type/ave/delta) on step 111000
-  3 1.00002 5.88048e-06
-  4 109.47 0.000504672
----------------- Step   111000 ----- CPU =    321.3738 (sec) ----------------
-TotEng   =     -3402.2163 KinEng   =       657.1322 Temp     =       302.8217 
-PotEng   =     -4059.3484 E_bond   =         2.0552 E_angle  =         3.9394 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       744.5192 
-E_coul   =     14850.4966 E_long   =    -19660.3588 Press    =      -876.2498 
-Volume   =     11047.4068 
-SHAKE stats (type/ave/delta) on step 112000
-  3 1.00008 9.62635e-06
-  4 109.47 0.000917425
----------------- Step   112000 ----- CPU =    324.0956 (sec) ----------------
-TotEng   =     -3328.6042 KinEng   =       674.8829 Temp     =       311.0017 
-PotEng   =     -4003.4871 E_bond   =         2.1869 E_angle  =         2.5629 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       737.4759 
-E_coul   =     14913.0277 E_long   =    -19658.7406 Press    =      -390.7045 
-Volume   =     10873.3040 
-SHAKE stats (type/ave/delta) on step 113000
-  3 0.999982 5.64973e-06
-  4 109.47 0.000449285
----------------- Step   113000 ----- CPU =    326.9345 (sec) ----------------
-TotEng   =     -3370.9944 KinEng   =       647.0499 Temp     =       298.1756 
-PotEng   =     -4018.0443 E_bond   =         1.4842 E_angle  =         2.0863 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       727.7440 
-E_coul   =     14911.8733 E_long   =    -19661.2320 Press    =      -546.1345 
-Volume   =     10779.2610 
-SHAKE stats (type/ave/delta) on step 114000
-  3 0.999933 8.20769e-06
-  4 109.47 0.000600087
----------------- Step   114000 ----- CPU =    329.7285 (sec) ----------------
-TotEng   =     -3414.3698 KinEng   =       618.8380 Temp     =       285.1749 
-PotEng   =     -4033.2077 E_bond   =         1.5680 E_angle  =         1.3046 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       764.1287 
-E_coul   =     14859.4061 E_long   =    -19659.6152 Press    =        30.5337 
-Volume   =     10954.8189 
-SHAKE stats (type/ave/delta) on step 115000
-  3 1.00006 6.40936e-06
-  4 109.47 0.000576714
----------------- Step   115000 ----- CPU =    332.5067 (sec) ----------------
-TotEng   =     -3495.8845 KinEng   =       601.8524 Temp     =       277.3475 
-PotEng   =     -4097.7369 E_bond   =         3.9768 E_angle  =         2.3358 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       815.0190 
-E_coul   =     14741.8166 E_long   =    -19660.8850 Press    =       992.9492 
-Volume   =     10710.3115 
-SHAKE stats (type/ave/delta) on step 116000
-  3 0.999928 3.63058e-06
-  4 109.47 0.00034768
----------------- Step   116000 ----- CPU =    335.5405 (sec) ----------------
-TotEng   =     -3374.0280 KinEng   =       636.8764 Temp     =       293.4874 
-PotEng   =     -4010.9045 E_bond   =         2.5428 E_angle  =         2.5664 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       783.9978 
-E_coul   =     14859.3955 E_long   =    -19659.4070 Press    =       913.0347 
-Volume   =     10810.8144 
-SHAKE stats (type/ave/delta) on step 117000
-  3 1.00003 2.30345e-05
-  4 109.47 0.00192538
----------------- Step   117000 ----- CPU =    338.6950 (sec) ----------------
-TotEng   =     -3313.4664 KinEng   =       662.3516 Temp     =       305.2270 
-PotEng   =     -3975.8180 E_bond   =         6.1516 E_angle  =         3.8757 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       731.5778 
-E_coul   =     14942.2895 E_long   =    -19659.7127 Press    =      -995.3307 
-Volume   =     10987.5686 
-SHAKE stats (type/ave/delta) on step 118000
-  3 0.999996 7.19004e-06
-  4 109.47 0.000630781
----------------- Step   118000 ----- CPU =    341.8063 (sec) ----------------
-TotEng   =     -3298.2968 KinEng   =       691.5002 Temp     =       318.6593 
-PotEng   =     -3989.7970 E_bond   =         1.8073 E_angle  =         3.1058 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       673.3213 
-E_coul   =     14992.3046 E_long   =    -19660.3361 Press    =     -1652.6538 
-Volume   =     10921.7065 
-SHAKE stats (type/ave/delta) on step 119000
-  3 1.00011 6.89618e-06
-  4 109.47 0.000739825
----------------- Step   119000 ----- CPU =    344.8248 (sec) ----------------
-TotEng   =     -3417.6541 KinEng   =       650.9703 Temp     =       299.9822 
-PotEng   =     -4068.6244 E_bond   =         3.6531 E_angle  =         2.7789 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       730.6714 
-E_coul   =     14856.2699 E_long   =    -19661.9978 Press    =      -692.8759 
-Volume   =     10994.6875 
-SHAKE stats (type/ave/delta) on step 120000
-  3 1.00001 3.72269e-06
-  4 109.47 0.000416404
----------------- Step   120000 ----- CPU =    347.8855 (sec) ----------------
-TotEng   =     -3280.8090 KinEng   =       668.2423 Temp     =       307.9416 
-PotEng   =     -3949.0513 E_bond   =         1.4871 E_angle  =         3.4656 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       700.9338 
-E_coul   =     15003.3635 E_long   =    -19658.3014 Press    =      -417.3395 
-Volume   =     10984.9811 
-SHAKE stats (type/ave/delta) on step 121000
-  3 1.00012 5.83072e-06
-  4 109.47 0.000483232
----------------- Step   121000 ----- CPU =    350.9520 (sec) ----------------
-TotEng   =     -3394.8730 KinEng   =       671.3578 Temp     =       309.3772 
-PotEng   =     -4066.2308 E_bond   =         6.6625 E_angle  =         3.0837 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       821.2210 
-E_coul   =     14766.3283 E_long   =    -19663.5263 Press    =       691.1164 
-Volume   =     10797.7869 
-SHAKE stats (type/ave/delta) on step 122000
-  3 0.999999 8.86904e-06
-  4 109.47 0.000950445
----------------- Step   122000 ----- CPU =    354.0047 (sec) ----------------
-TotEng   =     -3322.2776 KinEng   =       696.0282 Temp     =       320.7459 
-PotEng   =     -4018.3058 E_bond   =         0.6129 E_angle  =         4.1104 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       763.9645 
-E_coul   =     14873.3232 E_long   =    -19660.3168 Press    =       647.5424 
-Volume   =     10750.0603 
-SHAKE stats (type/ave/delta) on step 123000
-  3 1.00003 3.9816e-06
-  4 109.47 0.000457901
----------------- Step   123000 ----- CPU =    357.0446 (sec) ----------------
-TotEng   =     -3367.5255 KinEng   =       668.9146 Temp     =       308.2513 
-PotEng   =     -4036.4401 E_bond   =         3.2097 E_angle  =         3.4247 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       785.7759 
-E_coul   =     14832.8292 E_long   =    -19661.6797 Press    =      1192.2157 
-Volume   =     10606.5657 
-SHAKE stats (type/ave/delta) on step 124000
-  3 0.999916 5.01957e-06
-  4 109.47 0.000410395
----------------- Step   124000 ----- CPU =    360.0607 (sec) ----------------
-TotEng   =     -3344.2282 KinEng   =       651.6431 Temp     =       300.2922 
-PotEng   =     -3995.8713 E_bond   =         0.9952 E_angle  =         4.9049 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       723.9570 
-E_coul   =     14935.4349 E_long   =    -19661.1633 Press    =      -675.3936 
-Volume   =     10973.2576 
-SHAKE stats (type/ave/delta) on step 125000
-  3 0.999871 1.11664e-05
-  4 109.47 0.000767423
----------------- Step   125000 ----- CPU =    363.1556 (sec) ----------------
-TotEng   =     -3399.9429 KinEng   =       624.1474 Temp     =       287.6216 
-PotEng   =     -4024.0904 E_bond   =         3.2131 E_angle  =         5.2519 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       746.5039 
-E_coul   =     14882.1988 E_long   =    -19661.2581 Press    =      -362.3505 
-Volume   =     10860.2947 
-SHAKE stats (type/ave/delta) on step 126000
-  3 1.00008 4.35923e-06
-  4 109.47 0.000435403
----------------- Step   126000 ----- CPU =    366.1733 (sec) ----------------
-TotEng   =     -3419.4937 KinEng   =       651.6097 Temp     =       300.2768 
-PotEng   =     -4071.1034 E_bond   =         0.9498 E_angle  =         3.0348 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       734.0406 
-E_coul   =     14851.4476 E_long   =    -19660.5763 Press    =      -318.1974 
-Volume   =     10639.9537 
-SHAKE stats (type/ave/delta) on step 127000
-  3 1.00016 6.10133e-06
-  4 109.47 0.000495013
----------------- Step   127000 ----- CPU =    368.9568 (sec) ----------------
-TotEng   =     -3377.0798 KinEng   =       654.2036 Temp     =       301.4722 
-PotEng   =     -4031.2834 E_bond   =         2.7114 E_angle  =         4.5803 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       797.7183 
-E_coul   =     14824.3052 E_long   =    -19660.5987 Press    =      1213.6665 
-Volume   =     10897.2392 
-SHAKE stats (type/ave/delta) on step 128000
-  3 1.00008 1.00763e-05
-  4 109.47 0.000935974
----------------- Step   128000 ----- CPU =    371.7455 (sec) ----------------
-TotEng   =     -3393.2483 KinEng   =       636.8501 Temp     =       293.4753 
-PotEng   =     -4030.0983 E_bond   =         2.5258 E_angle  =         3.2037 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       756.2476 
-E_coul   =     14870.7497 E_long   =    -19662.8252 Press    =       -33.2253 
-Volume   =     10810.3717 
-SHAKE stats (type/ave/delta) on step 129000
-  3 0.999973 4.19415e-06
-  4 109.47 0.000387569
----------------- Step   129000 ----- CPU =    374.6385 (sec) ----------------
-TotEng   =     -3383.3370 KinEng   =       640.8549 Temp     =       295.3208 
-PotEng   =     -4024.1919 E_bond   =         1.6124 E_angle  =         2.9204 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       742.3684 
-E_coul   =     14887.0488 E_long   =    -19658.1419 Press    =      -621.6505 
-Volume   =     10870.4005 
-SHAKE stats (type/ave/delta) on step 130000
-  3 1.00007 3.78486e-06
-  4 109.47 0.00036072
----------------- Step   130000 ----- CPU =    377.4728 (sec) ----------------
-TotEng   =     -3393.8695 KinEng   =       658.2409 Temp     =       303.3326 
-PotEng   =     -4052.1104 E_bond   =         3.6074 E_angle  =         4.9245 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       788.9998 
-E_coul   =     14810.6764 E_long   =    -19660.3185 Press    =       848.2091 
-Volume   =     10817.6785 
-SHAKE stats (type/ave/delta) on step 131000
-  3 1 5.26629e-06
-  4 109.47 0.000484598
----------------- Step   131000 ----- CPU =    380.3035 (sec) ----------------
-TotEng   =     -3314.3717 KinEng   =       672.6307 Temp     =       309.9638 
-PotEng   =     -3987.0024 E_bond   =         0.8443 E_angle  =         4.9260 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       714.8467 
-E_coul   =     14955.1629 E_long   =    -19662.7823 Press    =      -638.2529 
-Volume   =     10881.6356 
-SHAKE stats (type/ave/delta) on step 132000
-  3 1.00009 4.32837e-06
-  4 109.47 0.000384367
----------------- Step   132000 ----- CPU =    383.1233 (sec) ----------------
-TotEng   =     -3387.6614 KinEng   =       636.1996 Temp     =       293.1755 
-PotEng   =     -4023.8610 E_bond   =         4.1645 E_angle  =         4.1172 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       746.6356 
-E_coul   =     14880.4545 E_long   =    -19659.2327 Press    =      -677.9037 
-Volume   =     10932.7864 
-SHAKE stats (type/ave/delta) on step 133000
-  3 1.00024 4.25521e-06
-  4 109.47 0.000406432
----------------- Step   133000 ----- CPU =    385.9476 (sec) ----------------
-TotEng   =     -3394.1305 KinEng   =       660.1601 Temp     =       304.2171 
-PotEng   =     -4054.2906 E_bond   =         2.3048 E_angle  =         1.9608 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       792.5905 
-E_coul   =     14810.6695 E_long   =    -19661.8162 Press    =       592.7893 
-Volume   =     10922.0717 
-SHAKE stats (type/ave/delta) on step 134000
-  3 0.999987 9.6304e-06
-  4 109.47 0.000963537
----------------- Step   134000 ----- CPU =    388.7510 (sec) ----------------
-TotEng   =     -3420.5803 KinEng   =       660.3900 Temp     =       304.3230 
-PotEng   =     -4080.9703 E_bond   =         4.1777 E_angle  =         4.3306 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       780.9537 
-E_coul   =     14788.2137 E_long   =    -19658.6460 Press    =      -138.3003 
-Volume   =     10936.1568 
-SHAKE stats (type/ave/delta) on step 135000
-  3 1.00005 5.07398e-06
-  4 109.47 0.000527725
----------------- Step   135000 ----- CPU =    391.4779 (sec) ----------------
-TotEng   =     -3336.2423 KinEng   =       654.6788 Temp     =       301.6912 
-PotEng   =     -3990.9210 E_bond   =         3.3463 E_angle  =         3.6145 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       736.4699 
-E_coul   =     14926.8046 E_long   =    -19661.1563 Press    =      -657.0292 
-Volume   =     11006.4050 
-SHAKE stats (type/ave/delta) on step 136000
-  3 1.0001 4.19806e-06
-  4 109.47 0.000451176
----------------- Step   136000 ----- CPU =    394.2383 (sec) ----------------
-TotEng   =     -3388.4359 KinEng   =       653.3650 Temp     =       301.0857 
-PotEng   =     -4041.8009 E_bond   =         0.5374 E_angle  =         5.3702 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       747.6845 
-E_coul   =     14862.8362 E_long   =    -19658.2292 Press    =      -492.1541 
-Volume   =     10937.3455 
-SHAKE stats (type/ave/delta) on step 137000
-  3 1.00011 4.31795e-06
-  4 109.47 0.000430235
----------------- Step   137000 ----- CPU =    397.1449 (sec) ----------------
-TotEng   =     -3348.2206 KinEng   =       679.5174 Temp     =       313.1374 
-PotEng   =     -4027.7380 E_bond   =         6.1422 E_angle  =         4.0115 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       756.4941 
-E_coul   =     14863.7881 E_long   =    -19658.1738 Press    =       657.2767 
-Volume   =     10790.2599 
-SHAKE stats (type/ave/delta) on step 138000
-  3 0.999981 1.34491e-05
-  4 109.47 0.000907825
----------------- Step   138000 ----- CPU =    399.9022 (sec) ----------------
-TotEng   =     -3454.8721 KinEng   =       662.1925 Temp     =       305.1537 
-PotEng   =     -4117.0646 E_bond   =         1.2838 E_angle  =         3.2208 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       731.8084 
-E_coul   =     14807.2416 E_long   =    -19660.6191 Press    =      -953.5397 
-Volume   =     10715.3228 
-SHAKE stats (type/ave/delta) on step 139000
-  3 0.999987 5.18549e-06
-  4 109.47 0.000427103
----------------- Step   139000 ----- CPU =    402.7023 (sec) ----------------
-TotEng   =     -3279.7187 KinEng   =       688.0330 Temp     =       317.0616 
-PotEng   =     -3967.7518 E_bond   =         4.2002 E_angle  =         2.3988 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       729.5908 
-E_coul   =     14953.9397 E_long   =    -19657.8813 Press    =      -703.1154 
-Volume   =     11017.7035 
-SHAKE stats (type/ave/delta) on step 140000
-  3 1.00004 6.58531e-06
-  4 109.47 0.000531145
----------------- Step   140000 ----- CPU =    405.4403 (sec) ----------------
-TotEng   =     -3360.0778 KinEng   =       701.0110 Temp     =       323.0421 
-PotEng   =     -4061.0888 E_bond   =         1.7726 E_angle  =         3.0473 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       756.1335 
-E_coul   =     14839.8152 E_long   =    -19661.8574 Press    =       390.3087 
-Volume   =     10683.2838 
-SHAKE stats (type/ave/delta) on step 141000
-  3 1.00009 6.39932e-06
-  4 109.47 0.000502806
----------------- Step   141000 ----- CPU =    408.2651 (sec) ----------------
-TotEng   =     -3436.1130 KinEng   =       623.2848 Temp     =       287.2241 
-PotEng   =     -4059.3978 E_bond   =         2.3714 E_angle  =         3.1531 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       759.5247 
-E_coul   =     14832.8854 E_long   =    -19657.3323 Press    =       -97.5899 
-Volume   =     10737.0048 
-SHAKE stats (type/ave/delta) on step 142000
-  3 0.999903 4.98918e-06
-  4 109.47 0.000519539
----------------- Step   142000 ----- CPU =    411.0304 (sec) ----------------
-TotEng   =     -3391.3939 KinEng   =       636.0923 Temp     =       293.1261 
-PotEng   =     -4027.4863 E_bond   =         2.3803 E_angle  =         3.2620 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       830.0699 
-E_coul   =     14797.1887 E_long   =    -19660.3871 Press    =      1323.5003 
-Volume   =     10890.0938 
-SHAKE stats (type/ave/delta) on step 143000
-  3 1.00007 5.49045e-06
-  4 109.47 0.000586214
----------------- Step   143000 ----- CPU =    413.7813 (sec) ----------------
-TotEng   =     -3403.7951 KinEng   =       652.1795 Temp     =       300.5394 
-PotEng   =     -4055.9746 E_bond   =         0.3781 E_angle  =         2.0952 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       781.7529 
-E_coul   =     14820.8768 E_long   =    -19661.0777 Press    =       514.8894 
-Volume   =     10843.1666 
-SHAKE stats (type/ave/delta) on step 144000
-  3 1.00001 3.89858e-06
-  4 109.47 0.000385432
----------------- Step   144000 ----- CPU =    416.5255 (sec) ----------------
-TotEng   =     -3348.7793 KinEng   =       610.5846 Temp     =       281.3715 
-PotEng   =     -3959.3639 E_bond   =         2.7670 E_angle  =         3.2757 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       760.7164 
-E_coul   =     14934.0335 E_long   =    -19660.1564 Press    =       285.7944 
-Volume   =     11195.6596 
-SHAKE stats (type/ave/delta) on step 145000
-  3 1.00004 1.11143e-05
-  4 109.47 0.000710027
----------------- Step   145000 ----- CPU =    419.2787 (sec) ----------------
-TotEng   =     -3366.7825 KinEng   =       663.4991 Temp     =       305.7558 
-PotEng   =     -4030.2817 E_bond   =         0.6107 E_angle  =         1.5383 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       718.3616 
-E_coul   =     14908.9917 E_long   =    -19659.7839 Press    =      -477.8017 
-Volume   =     10743.5489 
-SHAKE stats (type/ave/delta) on step 146000
-  3 0.999967 4.17283e-06
-  4 109.47 0.000349364
----------------- Step   146000 ----- CPU =    422.0742 (sec) ----------------
-TotEng   =     -3406.6421 KinEng   =       622.3722 Temp     =       286.8035 
-PotEng   =     -4029.0142 E_bond   =         2.3503 E_angle  =         1.4432 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       763.3459 
-E_coul   =     14865.1527 E_long   =    -19661.3064 Press    =       -81.3410 
-Volume   =     10700.2869 
-SHAKE stats (type/ave/delta) on step 147000
-  3 1.00004 6.23928e-06
-  4 109.47 0.000575402
----------------- Step   147000 ----- CPU =    424.9273 (sec) ----------------
-TotEng   =     -3358.9634 KinEng   =       650.8788 Temp     =       299.9401 
-PotEng   =     -4009.8422 E_bond   =         1.1465 E_angle  =         2.2949 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       743.9075 
-E_coul   =     14899.1306 E_long   =    -19656.3217 Press    =       303.2794 
-Volume   =     10801.0390 
-SHAKE stats (type/ave/delta) on step 148000
-  3 1.00005 3.63649e-06
-  4 109.47 0.000374064
----------------- Step   148000 ----- CPU =    427.7562 (sec) ----------------
-TotEng   =     -3331.9661 KinEng   =       655.9377 Temp     =       302.2713 
-PotEng   =     -3987.9038 E_bond   =         1.6138 E_angle  =         2.8048 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       764.7973 
-E_coul   =     14903.3311 E_long   =    -19660.4507 Press    =       554.2662 
-Volume   =     10922.9907 
-SHAKE stats (type/ave/delta) on step 149000
-  3 1.00013 1.57867e-05
-  4 109.47 0.00156779
----------------- Step   149000 ----- CPU =    430.6150 (sec) ----------------
-TotEng   =     -3361.0143 KinEng   =       638.6898 Temp     =       294.3231 
-PotEng   =     -3999.7041 E_bond   =         3.0293 E_angle  =         2.1948 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       733.6280 
-E_coul   =     14919.7514 E_long   =    -19658.3076 Press    =      -677.2225 
-Volume   =     10963.1417 
-SHAKE stats (type/ave/delta) on step 150000
-  3 0.999892 9.01807e-06
-  4 109.47 0.00090011
----------------- Step   150000 ----- CPU =    433.4568 (sec) ----------------
-TotEng   =     -3337.1051 KinEng   =       645.9994 Temp     =       297.6915 
-PotEng   =     -3983.1044 E_bond   =         0.9927 E_angle  =         2.5035 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       695.9062 
-E_coul   =     14977.3216 E_long   =    -19659.8284 Press    =      -998.9553 
-Volume   =     10932.4991 
-SHAKE stats (type/ave/delta) on step 151000
-  3 1.00001 1.04155e-05
-  4 109.47 0.00116421
----------------- Step   151000 ----- CPU =    436.2796 (sec) ----------------
-TotEng   =     -3366.4941 KinEng   =       646.8977 Temp     =       298.1054 
-PotEng   =     -4013.3917 E_bond   =         2.2337 E_angle  =         1.9227 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       759.0372 
-E_coul   =     14881.9602 E_long   =    -19658.5456 Press    =       -82.4569 
-Volume   =     11278.5738 
-SHAKE stats (type/ave/delta) on step 152000
-  3 1.00011 6.73912e-06
-  4 109.47 0.000739635
----------------- Step   152000 ----- CPU =    439.0695 (sec) ----------------
-TotEng   =     -3358.8031 KinEng   =       632.7065 Temp     =       291.5658 
-PotEng   =     -3991.5096 E_bond   =         0.8479 E_angle  =         3.2514 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       749.4870 
-E_coul   =     14913.0980 E_long   =    -19658.1938 Press    =       -94.3575 
-Volume   =     10933.5095 
-SHAKE stats (type/ave/delta) on step 153000
-  3 1.00002 9.28389e-06
-  4 109.47 0.00106319
----------------- Step   153000 ----- CPU =    441.8476 (sec) ----------------
-TotEng   =     -3322.0891 KinEng   =       640.6446 Temp     =       295.2239 
-PotEng   =     -3962.7338 E_bond   =         2.0090 E_angle  =         3.5121 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       729.2535 
-E_coul   =     14962.5582 E_long   =    -19660.0665 Press    =      -766.5271 
-Volume   =     11105.0047 
-SHAKE stats (type/ave/delta) on step 154000
-  3 1.00007 3.84743e-06
-  4 109.47 0.000390298
----------------- Step   154000 ----- CPU =    444.6146 (sec) ----------------
-TotEng   =     -3336.1794 KinEng   =       634.7696 Temp     =       292.5165 
-PotEng   =     -3970.9490 E_bond   =         0.5976 E_angle  =         4.0289 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       707.2244 
-E_coul   =     14975.9895 E_long   =    -19658.7893 Press    =      -630.4442 
-Volume   =     11010.4875 
-SHAKE stats (type/ave/delta) on step 155000
-  3 1.00011 3.74624e-06
-  4 109.47 0.000377915
----------------- Step   155000 ----- CPU =    447.4201 (sec) ----------------
-TotEng   =     -3359.3644 KinEng   =       636.1437 Temp     =       293.1497 
-PotEng   =     -3995.5081 E_bond   =         2.5790 E_angle  =         3.9699 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       725.5532 
-E_coul   =     14929.9243 E_long   =    -19657.5345 Press    =      -463.4539 
-Volume   =     11050.2078 
-SHAKE stats (type/ave/delta) on step 156000
-  3 0.999908 4.24867e-06
-  4 109.47 0.000410508
----------------- Step   156000 ----- CPU =    450.2599 (sec) ----------------
-TotEng   =     -3374.1982 KinEng   =       653.1318 Temp     =       300.9783 
-PotEng   =     -4027.3299 E_bond   =         1.5008 E_angle  =         3.0005 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       793.0064 
-E_coul   =     14831.5920 E_long   =    -19656.4297 Press    =       432.4947 
-Volume   =     10914.5452 
-SHAKE stats (type/ave/delta) on step 157000
-  3 1.00005 7.96652e-06
-  4 109.47 0.000583763
----------------- Step   157000 ----- CPU =    453.1238 (sec) ----------------
-TotEng   =     -3321.8393 KinEng   =       658.4472 Temp     =       303.4277 
-PotEng   =     -3980.2866 E_bond   =         2.1883 E_angle  =         1.7379 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       735.1372 
-E_coul   =     14942.9870 E_long   =    -19662.3368 Press    =       -31.2892 
-Volume   =     10831.6985 
-SHAKE stats (type/ave/delta) on step 158000
-  3 0.999986 8.19616e-06
-  4 109.47 0.00105104
----------------- Step   158000 ----- CPU =    456.1009 (sec) ----------------
-TotEng   =     -3332.5639 KinEng   =       676.5225 Temp     =       311.7572 
-PotEng   =     -4009.0864 E_bond   =         3.6872 E_angle  =         2.1963 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       776.3403 
-E_coul   =     14868.8494 E_long   =    -19660.1595 Press    =       928.0474 
-Volume   =     10837.1917 
-SHAKE stats (type/ave/delta) on step 159000
-  3 1 7.78193e-06
-  4 109.47 0.000577404
----------------- Step   159000 ----- CPU =    458.9435 (sec) ----------------
-TotEng   =     -3399.4066 KinEng   =       684.7182 Temp     =       315.5340 
-PotEng   =     -4084.1247 E_bond   =         0.7782 E_angle  =         1.7012 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       774.9302 
-E_coul   =     14797.0264 E_long   =    -19658.5607 Press    =       409.1778 
-Volume   =     10550.5124 
-SHAKE stats (type/ave/delta) on step 160000
-  3 1.00002 7.13595e-06
-  4 109.47 0.000597131
----------------- Step   160000 ----- CPU =    461.8091 (sec) ----------------
-TotEng   =     -3391.3312 KinEng   =       657.9380 Temp     =       303.1931 
-PotEng   =     -4049.2692 E_bond   =         1.9939 E_angle  =         2.6185 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       709.7801 
-E_coul   =     14895.3845 E_long   =    -19659.0461 Press    =     -1162.8433 
-Volume   =     10737.5778 
-SHAKE stats (type/ave/delta) on step 161000
-  3 0.999966 6.83235e-06
-  4 109.47 0.000797535
----------------- Step   161000 ----- CPU =    464.6462 (sec) ----------------
-TotEng   =     -3359.8220 KinEng   =       653.7544 Temp     =       301.2652 
-PotEng   =     -4013.5765 E_bond   =         3.1707 E_angle  =         1.0356 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       801.7858 
-E_coul   =     14843.0129 E_long   =    -19662.5815 Press    =      1387.3917 
-Volume   =     10736.8011 
-SHAKE stats (type/ave/delta) on step 162000
-  3 0.999928 1.16285e-05
-  4 109.47 0.000967873
----------------- Step   162000 ----- CPU =    467.4649 (sec) ----------------
-TotEng   =     -3389.1338 KinEng   =       629.9143 Temp     =       290.2791 
-PotEng   =     -4019.0481 E_bond   =         1.8854 E_angle  =         1.9918 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       703.2794 
-E_coul   =     14934.0600 E_long   =    -19660.2647 Press    =      -739.3613 
-Volume   =     10828.9625 
-SHAKE stats (type/ave/delta) on step 163000
-  3 0.99996 1.19117e-05
-  4 109.47 0.00111141
----------------- Step   163000 ----- CPU =    470.3361 (sec) ----------------
-TotEng   =     -3359.3468 KinEng   =       663.6050 Temp     =       305.8046 
-PotEng   =     -4022.9518 E_bond   =         1.9972 E_angle  =         2.8550 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       732.9906 
-E_coul   =     14900.6998 E_long   =    -19661.4944 Press    =      -601.9193 
-Volume   =     10719.6658 
-SHAKE stats (type/ave/delta) on step 164000
-  3 1.00011 4.59021e-06
-  4 109.47 0.000433519
----------------- Step   164000 ----- CPU =    473.1813 (sec) ----------------
-TotEng   =     -3381.7147 KinEng   =       645.1355 Temp     =       297.2934 
-PotEng   =     -4026.8502 E_bond   =         3.3048 E_angle  =         1.8025 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       777.2452 
-E_coul   =     14852.9522 E_long   =    -19662.1549 Press    =       447.6106 
-Volume   =     10735.8703 
-SHAKE stats (type/ave/delta) on step 165000
-  3 0.999957 3.88014e-06
-  4 109.47 0.000452611
----------------- Step   165000 ----- CPU =    476.0140 (sec) ----------------
-TotEng   =     -3373.3049 KinEng   =       648.9734 Temp     =       299.0620 
-PotEng   =     -4022.2783 E_bond   =         1.4179 E_angle  =         5.6884 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       761.9445 
-E_coul   =     14870.0243 E_long   =    -19661.3534 Press    =       643.9490 
-Volume   =     10593.9170 
-SHAKE stats (type/ave/delta) on step 166000
-  3 1.00004 3.56161e-06
-  4 109.47 0.000380128
----------------- Step   166000 ----- CPU =    478.7729 (sec) ----------------
-TotEng   =     -3371.0816 KinEng   =       672.7190 Temp     =       310.0045 
-PotEng   =     -4043.8006 E_bond   =         3.7853 E_angle  =         4.3805 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       791.1886 
-E_coul   =     14816.8425 E_long   =    -19659.9976 Press    =       737.3304 
-Volume   =     10827.9619 
-SHAKE stats (type/ave/delta) on step 167000
-  3 0.999984 5.24415e-06
-  4 109.47 0.000473063
----------------- Step   167000 ----- CPU =    481.5921 (sec) ----------------
-TotEng   =     -3375.1603 KinEng   =       668.0290 Temp     =       307.8433 
-PotEng   =     -4043.1893 E_bond   =         1.3766 E_angle  =         3.3827 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       785.4178 
-E_coul   =     14826.1063 E_long   =    -19659.4728 Press    =       333.3098 
-Volume   =     10901.2392 
-SHAKE stats (type/ave/delta) on step 168000
-  3 0.999959 3.78728e-06
-  4 109.47 0.000356255
----------------- Step   168000 ----- CPU =    484.5041 (sec) ----------------
-TotEng   =     -3271.8448 KinEng   =       675.7699 Temp     =       311.4104 
-PotEng   =     -3947.6146 E_bond   =         1.6605 E_angle  =         3.1445 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       716.4745 
-E_coul   =     14990.5283 E_long   =    -19659.4224 Press    =      -649.8821 
-Volume   =     11154.6398 
-SHAKE stats (type/ave/delta) on step 169000
-  3 1.00001 5.2443e-06
-  4 109.47 0.000549345
----------------- Step   169000 ----- CPU =    487.4203 (sec) ----------------
-TotEng   =     -3406.8287 KinEng   =       638.8282 Temp     =       294.3868 
-PotEng   =     -4045.6569 E_bond   =         3.4758 E_angle  =         4.2149 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       785.8770 
-E_coul   =     14820.5434 E_long   =    -19659.7679 Press    =       451.0282 
-Volume   =     10956.1334 
-SHAKE stats (type/ave/delta) on step 170000
-  3 0.999994 5.95582e-06
-  4 109.47 0.000485248
----------------- Step   170000 ----- CPU =    490.2189 (sec) ----------------
-TotEng   =     -3373.1979 KinEng   =       630.5830 Temp     =       290.5873 
-PotEng   =     -4003.7809 E_bond   =         1.8546 E_angle  =         3.1629 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       737.3109 
-E_coul   =     14914.6234 E_long   =    -19660.7327 Press    =      -295.7007 
-Volume   =     11033.2100 
-SHAKE stats (type/ave/delta) on step 171000
-  3 1.00007 5.74627e-06
-  4 109.47 0.000478217
----------------- Step   171000 ----- CPU =    493.0045 (sec) ----------------
-TotEng   =     -3376.6345 KinEng   =       666.6413 Temp     =       307.2038 
-PotEng   =     -4043.2758 E_bond   =         1.7380 E_angle  =         2.1979 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       810.5209 
-E_coul   =     14801.7417 E_long   =    -19659.4743 Press    =       729.0194 
-Volume   =     10959.0037 
-SHAKE stats (type/ave/delta) on step 172000
-  3 1.00012 1.14642e-05
-  4 109.47 0.000967425
----------------- Step   172000 ----- CPU =    495.8187 (sec) ----------------
-TotEng   =     -3374.3357 KinEng   =       654.8660 Temp     =       301.7774 
-PotEng   =     -4029.2017 E_bond   =         1.5036 E_angle  =         3.9766 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       715.5537 
-E_coul   =     14913.0771 E_long   =    -19663.3127 Press    =      -736.8370 
-Volume   =     10752.8507 
-SHAKE stats (type/ave/delta) on step 173000
-  3 1.00001 6.56029e-06
-  4 109.47 0.000635969
----------------- Step   173000 ----- CPU =    498.7069 (sec) ----------------
-TotEng   =     -3389.5278 KinEng   =       664.3654 Temp     =       306.1550 
-PotEng   =     -4053.8932 E_bond   =         2.1152 E_angle  =         1.3228 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       797.7913 
-E_coul   =     14807.5413 E_long   =    -19662.6639 Press    =       699.1520 
-Volume   =     11008.2501 
-SHAKE stats (type/ave/delta) on step 174000
-  3 0.999959 4.46643e-06
-  4 109.47 0.000426321
----------------- Step   174000 ----- CPU =    501.5370 (sec) ----------------
-TotEng   =     -3366.6312 KinEng   =       660.3895 Temp     =       304.3228 
-PotEng   =     -4027.0206 E_bond   =         2.2211 E_angle  =         3.1274 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       735.5374 
-E_coul   =     14893.5765 E_long   =    -19661.4830 Press    =      -353.7406 
-Volume   =     10949.3759 
-SHAKE stats (type/ave/delta) on step 175000
-  3 1.00006 6.02188e-06
-  4 109.47 0.000555384
----------------- Step   175000 ----- CPU =    504.2958 (sec) ----------------
-TotEng   =     -3340.3695 KinEng   =       683.4570 Temp     =       314.9528 
-PotEng   =     -4023.8265 E_bond   =         1.4370 E_angle  =         2.3146 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       776.4190 
-E_coul   =     14854.3908 E_long   =    -19658.3878 Press    =       612.1355 
-Volume   =     10780.8917 
-SHAKE stats (type/ave/delta) on step 176000
-  3 1.00006 4.95427e-06
-  4 109.47 0.000460893
----------------- Step   176000 ----- CPU =    507.0656 (sec) ----------------
-TotEng   =     -3354.6619 KinEng   =       635.6993 Temp     =       292.9450 
-PotEng   =     -3990.3611 E_bond   =         1.1150 E_angle  =         0.9311 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       683.1701 
-E_coul   =     14982.9770 E_long   =    -19658.5543 Press    =     -1488.9386 
-Volume   =     11194.3994 
-SHAKE stats (type/ave/delta) on step 177000
-  3 0.999975 4.53779e-06
-  4 109.47 0.000474505
----------------- Step   177000 ----- CPU =    509.8678 (sec) ----------------
-TotEng   =     -3324.7657 KinEng   =       653.0550 Temp     =       300.9429 
-PotEng   =     -3977.8207 E_bond   =         2.8680 E_angle  =         2.8383 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       716.0111 
-E_coul   =     14961.1238 E_long   =    -19660.6619 Press    =       160.0724 
-Volume   =     10733.5672 
-SHAKE stats (type/ave/delta) on step 178000
-  3 0.999999 3.62234e-06
-  4 109.47 0.000402116
----------------- Step   178000 ----- CPU =    512.7514 (sec) ----------------
-TotEng   =     -3349.6862 KinEng   =       665.4461 Temp     =       306.6530 
-PotEng   =     -4015.1323 E_bond   =         0.4950 E_angle  =         3.7576 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       727.3041 
-E_coul   =     14913.7766 E_long   =    -19660.4657 Press    =      -372.8585 
-Volume   =     10920.3687 
-SHAKE stats (type/ave/delta) on step 179000
-  3 1.00002 1.35324e-05
-  4 109.47 0.000883816
----------------- Step   179000 ----- CPU =    515.7294 (sec) ----------------
-TotEng   =     -3378.3721 KinEng   =       651.9921 Temp     =       300.4531 
-PotEng   =     -4030.3642 E_bond   =         1.7310 E_angle  =         2.4825 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       745.4694 
-E_coul   =     14880.3976 E_long   =    -19660.4447 Press    =      -698.4335 
-Volume   =     11005.2307 
-SHAKE stats (type/ave/delta) on step 180000
-  3 0.999934 8.89177e-06
-  4 109.47 0.000787643
----------------- Step   180000 ----- CPU =    518.5002 (sec) ----------------
-TotEng   =     -3412.9989 KinEng   =       664.8666 Temp     =       306.3859 
-PotEng   =     -4077.8655 E_bond   =         1.4557 E_angle  =         2.8758 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       767.2293 
-E_coul   =     14808.4834 E_long   =    -19657.9096 Press    =      -385.6632 
-Volume   =     10902.3421 
-SHAKE stats (type/ave/delta) on step 181000
-  3 1 8.42573e-06
-  4 109.47 0.000704698
----------------- Step   181000 ----- CPU =    521.2881 (sec) ----------------
-TotEng   =     -3454.8784 KinEng   =       641.5335 Temp     =       295.6335 
-PotEng   =     -4096.4119 E_bond   =         2.5992 E_angle  =         0.9559 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       808.9799 
-E_coul   =     14754.2511 E_long   =    -19663.1982 Press    =       654.7967 
-Volume   =     10707.9188 
-SHAKE stats (type/ave/delta) on step 182000
-  3 0.999937 5.21064e-06
-  4 109.47 0.000390266
----------------- Step   182000 ----- CPU =    524.1193 (sec) ----------------
-TotEng   =     -3413.5590 KinEng   =       649.1446 Temp     =       299.1409 
-PotEng   =     -4062.7036 E_bond   =         0.8528 E_angle  =         2.8127 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       839.8613 
-E_coul   =     14754.5337 E_long   =    -19660.7642 Press    =      1774.6635 
-Volume   =     10790.2314 
-SHAKE stats (type/ave/delta) on step 183000
-  3 1.00004 4.08773e-06
-  4 109.47 0.000396161
----------------- Step   183000 ----- CPU =    526.9424 (sec) ----------------
-TotEng   =     -3304.6105 KinEng   =       683.9061 Temp     =       315.1598 
-PotEng   =     -3988.5165 E_bond   =         0.9482 E_angle  =         3.3145 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       679.3227 
-E_coul   =     14988.6922 E_long   =    -19660.7941 Press    =     -1212.2021 
-Volume   =     10804.6394 
-SHAKE stats (type/ave/delta) on step 184000
-  3 0.99997 1.29036e-05
-  4 109.47 0.00115095
----------------- Step   184000 ----- CPU =    529.6874 (sec) ----------------
-TotEng   =     -3389.5555 KinEng   =       631.2384 Temp     =       290.8893 
-PotEng   =     -4020.7939 E_bond   =         1.7207 E_angle  =         3.2433 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       699.3829 
-E_coul   =     14935.9283 E_long   =    -19661.0691 Press    =      -866.5732 
-Volume   =     10673.8657 
-SHAKE stats (type/ave/delta) on step 185000
-  3 1.00011 4.89012e-06
-  4 109.47 0.000389315
----------------- Step   185000 ----- CPU =    532.4280 (sec) ----------------
-TotEng   =     -3374.7782 KinEng   =       654.4280 Temp     =       301.5756 
-PotEng   =     -4029.2062 E_bond   =         2.2437 E_angle  =         2.3011 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       770.3400 
-E_coul   =     14857.0355 E_long   =    -19661.1265 Press    =       515.8396 
-Volume   =     10808.5356 
-SHAKE stats (type/ave/delta) on step 186000
-  3 1.00004 4.12924e-06
-  4 109.47 0.000386083
----------------- Step   186000 ----- CPU =    535.1571 (sec) ----------------
-TotEng   =     -3413.3386 KinEng   =       630.1263 Temp     =       290.3768 
-PotEng   =     -4043.4649 E_bond   =         0.6828 E_angle  =         2.6800 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       772.3733 
-E_coul   =     14840.1945 E_long   =    -19659.3956 Press    =        92.6842 
-Volume   =     10920.2777 
-SHAKE stats (type/ave/delta) on step 187000
-  3 1.00005 8.75526e-06
-  4 109.47 0.000555188
----------------- Step   187000 ----- CPU =    537.8751 (sec) ----------------
-TotEng   =     -3345.2810 KinEng   =       643.1992 Temp     =       296.4011 
-PotEng   =     -3988.4802 E_bond   =         1.2720 E_angle  =         5.0280 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       730.6983 
-E_coul   =     14936.3759 E_long   =    -19661.8543 Press    =      -660.8484 
-Volume   =     11086.8345 
-SHAKE stats (type/ave/delta) on step 188000
-  3 0.999898 5.16044e-06
-  4 109.47 0.000556949
----------------- Step   188000 ----- CPU =    540.6614 (sec) ----------------
-TotEng   =     -3364.7365 KinEng   =       643.9434 Temp     =       296.7441 
-PotEng   =     -4008.6799 E_bond   =         1.9051 E_angle  =         2.6403 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       741.9789 
-E_coul   =     14906.0342 E_long   =    -19661.2384 Press    =       209.7273 
-Volume   =     10775.9316 
-SHAKE stats (type/ave/delta) on step 189000
-  3 0.999959 4.09299e-06
-  4 109.47 0.000375729
----------------- Step   189000 ----- CPU =    543.3715 (sec) ----------------
-TotEng   =     -3389.8769 KinEng   =       658.2249 Temp     =       303.3253 
-PotEng   =     -4048.1019 E_bond   =         0.8845 E_angle  =         3.8065 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       771.5694 
-E_coul   =     14834.7453 E_long   =    -19659.1076 Press    =      -419.5110 
-Volume   =     11268.2437 
-SHAKE stats (type/ave/delta) on step 190000
-  3 1.00006 1.11228e-05
-  4 109.47 0.000871196
----------------- Step   190000 ----- CPU =    546.2414 (sec) ----------------
-TotEng   =     -3344.0295 KinEng   =       683.6271 Temp     =       315.0312 
-PotEng   =     -4027.6565 E_bond   =         3.5981 E_angle  =         2.8716 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       757.7883 
-E_coul   =     14868.0937 E_long   =    -19660.0082 Press    =      -298.2063 
-Volume   =     11005.2609 
-SHAKE stats (type/ave/delta) on step 191000
-  3 1.00009 7.38632e-06
-  4 109.47 0.000571751
----------------- Step   191000 ----- CPU =    548.9945 (sec) ----------------
-TotEng   =     -3342.6671 KinEng   =       656.2429 Temp     =       302.4120 
-PotEng   =     -3998.9100 E_bond   =         2.1045 E_angle  =         2.4439 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       756.5152 
-E_coul   =     14899.6056 E_long   =    -19659.5793 Press    =       110.6726 
-Volume   =     11112.5101 
-SHAKE stats (type/ave/delta) on step 192000
-  3 0.999932 9.7463e-06
-  4 109.47 0.00129009
----------------- Step   192000 ----- CPU =    551.7823 (sec) ----------------
-TotEng   =     -3401.9701 KinEng   =       629.2023 Temp     =       289.9510 
-PotEng   =     -4031.1724 E_bond   =         2.2957 E_angle  =         6.5245 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       823.4198 
-E_coul   =     14797.0040 E_long   =    -19660.4164 Press    =      1314.6875 
-Volume   =     10857.3591 
-SHAKE stats (type/ave/delta) on step 193000
-  3 1.00001 5.10895e-06
-  4 109.47 0.000442237
----------------- Step   193000 ----- CPU =    554.5179 (sec) ----------------
-TotEng   =     -3368.2737 KinEng   =       647.0186 Temp     =       298.1612 
-PotEng   =     -4015.2923 E_bond   =         1.8328 E_angle  =         4.2528 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       692.5810 
-E_coul   =     14946.4557 E_long   =    -19660.4146 Press    =     -1493.5148 
-Volume   =     10924.6318 
-SHAKE stats (type/ave/delta) on step 194000
-  3 1.00007 4.29237e-06
-  4 109.47 0.000390515
----------------- Step   194000 ----- CPU =    557.2795 (sec) ----------------
-TotEng   =     -3318.5638 KinEng   =       691.7256 Temp     =       318.7632 
-PotEng   =     -4010.2894 E_bond   =         2.4981 E_angle  =         2.2289 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       730.5140 
-E_coul   =     14915.8431 E_long   =    -19661.3734 Press    =      -650.0844 
-Volume   =     11128.2519 
-SHAKE stats (type/ave/delta) on step 195000
-  3 1.00012 5.30332e-06
-  4 109.47 0.000531929
----------------- Step   195000 ----- CPU =    560.0275 (sec) ----------------
-TotEng   =     -3370.5476 KinEng   =       651.6238 Temp     =       300.2833 
-PotEng   =     -4022.1713 E_bond   =         2.5760 E_angle  =         3.9513 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       776.5104 
-E_coul   =     14858.1040 E_long   =    -19663.3130 Press    =       300.0592 
-Volume   =     11186.3180 
-SHAKE stats (type/ave/delta) on step 196000
-  3 1.00006 5.18303e-06
-  4 109.47 0.000550277
----------------- Step   196000 ----- CPU =    562.7674 (sec) ----------------
-TotEng   =     -3346.9759 KinEng   =       621.2250 Temp     =       286.2749 
-PotEng   =     -3968.2009 E_bond   =         0.7588 E_angle  =         3.7651 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       705.9793 
-E_coul   =     14979.0578 E_long   =    -19657.7619 Press    =      -767.6229 
-Volume   =     11041.5878 
-SHAKE stats (type/ave/delta) on step 197000
-  3 0.999946 9.41423e-06
-  4 109.47 0.000711487
----------------- Step   197000 ----- CPU =    565.5046 (sec) ----------------
-TotEng   =     -3284.9453 KinEng   =       696.3865 Temp     =       320.9111 
-PotEng   =     -3981.3318 E_bond   =         2.7536 E_angle  =         1.9522 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       696.7002 
-E_coul   =     14975.5163 E_long   =    -19658.2541 Press    =      -717.4402 
-Volume   =     10724.5144 
-SHAKE stats (type/ave/delta) on step 198000
-  3 0.99991 1.40245e-05
-  4 109.47 0.00206325
----------------- Step   198000 ----- CPU =    568.3125 (sec) ----------------
-TotEng   =     -3331.5290 KinEng   =       669.5490 Temp     =       308.5437 
-PotEng   =     -4001.0780 E_bond   =         1.4047 E_angle  =         1.9224 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       700.5541 
-E_coul   =     14956.0578 E_long   =    -19661.0171 Press    =      -656.1728 
-Volume   =     10904.2509 
-SHAKE stats (type/ave/delta) on step 199000
-  3 0.99993 8.35649e-06
-  4 109.47 0.00060275
----------------- Step   199000 ----- CPU =    571.0758 (sec) ----------------
-TotEng   =     -3358.5069 KinEng   =       658.0946 Temp     =       303.2653 
-PotEng   =     -4016.6015 E_bond   =         3.3520 E_angle  =         1.4479 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       828.8928 
-E_coul   =     14809.0938 E_long   =    -19659.3880 Press    =      2005.6369 
-Volume   =     10672.0837 
-SHAKE stats (type/ave/delta) on step 200000
-  3 0.999889 8.27986e-06
-  4 109.47 0.000683139
----------------- Step   200000 ----- CPU =    573.8493 (sec) ----------------
-TotEng   =     -3388.6912 KinEng   =       656.3001 Temp     =       302.4383 
-PotEng   =     -4044.9912 E_bond   =         1.8588 E_angle  =         1.0911 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       771.3618 
-E_coul   =     14842.5492 E_long   =    -19661.8521 Press    =      -157.1481 
-Volume   =     11167.1974 
-Loop time of 573.849 on 8 procs for 200000 steps with 1089 atoms
-
-Pair  time (%) = 269.049 (46.885)
-Bond  time (%) = 0.215344 (0.0375263)
-Kspce time (%) = 108.374 (18.8854)
-Neigh time (%) = 38.9965 (6.79559)
-Comm  time (%) = 56.2015 (9.79377)
-Outpt time (%) = 0.0101846 (0.00177478)
-Other time (%) = 101.003 (17.6009)
-
-FFT time (% of Kspce) = 20.5475 (18.9598)
-FFT Gflps 3d (1d only) = 5.33768 34.0723
-
-Nlocal:    136.125 ave 143 max 129 min
-Histogram: 1 0 1 1 1 0 2 1 0 1
-Nghost:    4141.5 ave 4199 max 4119 min
-Histogram: 4 0 1 1 1 0 0 0 0 1
-Neighs:    47821.9 ave 52991 max 44019 min
-Histogram: 2 0 1 2 0 0 1 1 0 1
-
-Total # of neighbors = 382575
-Ave neighs/atom = 351.309
-Ave special neighs/atom = 2.04959
-Neighbor list builds = 16562
-Dangerous builds = 2762
-reset_timestep 0
-
-variable dlambda equal  1.0
-variable minusdl equal -1.0
-variable dqC equal -0.24*v_dlambda+0.48*(1.0-v_dlambda)
-variable dqH equal  0.06*v_dlambda
-variable dqF equal -0.12*(1.0-v_dlambda)
-
-compute cFEP all fep ${temp}     pair lj/cut/coul/long/soft lambda 2 4*5 v_dlambda     pair lj/cut/coul/long/soft lambda 3 4*5 v_minusdl     atom charge 1 v_dqC     atom charge 2 v_dqH     atom charge 3 v_dqF
-compute cFEP all fep 300     pair lj/cut/coul/long/soft lambda 2 4*5 v_dlambda     pair lj/cut/coul/long/soft lambda 3 4*5 v_minusdl     atom charge 1 v_dqC     atom charge 2 v_dqH     atom charge 3 v_dqF
-
-fix fFEP all ave/time 1 1 100 c_cFEP[1] c_cFEP[2] file bar10.lmp
-
-
-# compute cRDF all rdf 100 1 1
-# fix fRDF all ave/time 20 100 ${nsteps} c_cRDF file rdf.lammps mode vector
-
-# compute cMSD all msd
-# fix fMSD all ave/time 1 1 ${ndump} c_cMSD[1] c_cMSD[2] c_cMSD[3] c_cMSD[4] file msd.lammps
-
-dump dCONF all custom ${ndump} dump.lammpstrj id mol type element x y z ix iy iz
-dump dCONF all custom 5000 dump.lammpstrj id mol type element x y z ix iy iz
-dump_modify dCONF element C H F H O
-
-# restart ${nrestart} restart.*.lmp
-
-run ${nsteps}
-run 500000
-PPPM initialization ...
-  G vector (1/distance) = 0.266998
-  grid = 12 12 12
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.0265334
-  estimated relative force accuracy = 7.99046e-05
-  using double precision FFTs
-  3d grid and FFT values/proc = 2197 288
-FEP settings ...
-  temperature = 300.000000
-  tail no
-  lj/cut/coul/long/soft lambda 2-2 4-5
-  lj/cut/coul/long/soft lambda 3-3 4-5
-  1-1 charge
-  2-2 charge
-  3-3 charge
-SHAKE stats (type/ave/delta) on step 0
-  3 0.999889 8.27986e-06
-  4 109.47 0.000683139
-Memory usage per processor = 10.8915 Mbytes
----------------- Step        0 ----- CPU =      0.0000 (sec) ----------------
-TotEng   =     -3388.4798 KinEng   =       656.3001 Temp     =       302.4383 
-PotEng   =     -4044.7798 E_bond   =         1.8588 E_angle  =         1.0911 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       771.3618 
-E_coul   =     14609.1965 E_long   =    -19428.2881 Press    =      -157.8588 
-Volume   =     11167.1974 
-SHAKE stats (type/ave/delta) on step 1000
-  3 0.999979 3.47713e-06
-  4 109.47 0.000376549
----------------- Step     1000 ----- CPU =      2.4783 (sec) ----------------
-TotEng   =     -3429.0321 KinEng   =       634.4319 Temp     =       292.3609 
-PotEng   =     -4063.4639 E_bond   =         2.2957 E_angle  =         2.1035 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       797.2409 
-E_coul   =     14559.0044 E_long   =    -19424.1085 Press    =        17.2487 
-Volume   =     10978.8090 
-SHAKE stats (type/ave/delta) on step 2000
-  3 1.00006 4.48697e-06
-  4 109.47 0.000400401
----------------- Step     2000 ----- CPU =      4.9717 (sec) ----------------
-TotEng   =     -3354.5785 KinEng   =       656.1291 Temp     =       302.3595 
-PotEng   =     -4010.7076 E_bond   =         1.9847 E_angle  =         2.1959 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       755.3818 
-E_coul   =     14656.2165 E_long   =    -19426.4865 Press    =        14.0584 
-Volume   =     11062.6378 
-SHAKE stats (type/ave/delta) on step 3000
-  3 0.999973 1.49435e-05
-  4 109.47 0.00100569
----------------- Step     3000 ----- CPU =      7.4722 (sec) ----------------
-TotEng   =     -3313.8089 KinEng   =       660.8627 Temp     =       304.5409 
-PotEng   =     -3974.6716 E_bond   =         1.6212 E_angle  =         3.5918 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       772.9332 
-E_coul   =     14673.3294 E_long   =    -19426.1473 Press    =       488.4326 
-Volume   =     11024.6389 
-SHAKE stats (type/ave/delta) on step 4000
-  3 0.999931 3.97335e-06
-  4 109.47 0.000429017
----------------- Step     4000 ----- CPU =      9.9821 (sec) ----------------
-TotEng   =     -3385.0949 KinEng   =       644.2103 Temp     =       296.8671 
-PotEng   =     -4029.3053 E_bond   =         0.8695 E_angle  =         3.6074 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       758.6961 
-E_coul   =     14635.3578 E_long   =    -19427.8361 Press    =        10.3294 
-Volume   =     10941.2405 
-SHAKE stats (type/ave/delta) on step 5000
-  3 0.999994 1.66039e-05
-  4 109.47 0.0016301
----------------- Step     5000 ----- CPU =     12.4507 (sec) ----------------
-TotEng   =     -3329.1674 KinEng   =       648.2475 Temp     =       298.7275 
-PotEng   =     -3977.4149 E_bond   =         1.5384 E_angle  =         1.6399 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       779.9060 
-E_coul   =     14666.1696 E_long   =    -19426.6689 Press    =       742.2943 
-Volume   =     10955.8628 
-SHAKE stats (type/ave/delta) on step 6000
-  3 1.00001 5.68754e-06
-  4 109.47 0.000524651
----------------- Step     6000 ----- CPU =     14.9139 (sec) ----------------
-TotEng   =     -3386.4019 KinEng   =       639.0540 Temp     =       294.4909 
-PotEng   =     -4025.4559 E_bond   =         1.9430 E_angle  =         3.0699 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       751.4720 
-E_coul   =     14645.1673 E_long   =    -19427.1081 Press    =      -144.3711 
-Volume   =     11060.5021 
-SHAKE stats (type/ave/delta) on step 7000
-  3 0.999952 5.73677e-06
-  4 109.47 0.000429182
----------------- Step     7000 ----- CPU =     17.3407 (sec) ----------------
-TotEng   =     -3407.4218 KinEng   =       659.8396 Temp     =       304.0694 
-PotEng   =     -4067.2613 E_bond   =         1.9660 E_angle  =         3.3283 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       783.6640 
-E_coul   =     14571.8726 E_long   =    -19428.0923 Press    =        30.9816 
-Volume   =     10943.6383 
-SHAKE stats (type/ave/delta) on step 8000
-  3 1.00006 5.01818e-06
-  4 109.47 0.000408806
----------------- Step     8000 ----- CPU =     19.8399 (sec) ----------------
-TotEng   =     -3334.7811 KinEng   =       676.9205 Temp     =       311.9407 
-PotEng   =     -4011.7016 E_bond   =         3.0132 E_angle  =         3.1675 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       776.4886 
-E_coul   =     14630.7295 E_long   =    -19425.1003 Press    =       581.1002 
-Volume   =     10892.0193 
-SHAKE stats (type/ave/delta) on step 9000
-  3 0.999973 4.7691e-06
-  4 109.47 0.000411357
----------------- Step     9000 ----- CPU =     22.3319 (sec) ----------------
-TotEng   =     -3379.0520 KinEng   =       652.6611 Temp     =       300.7613 
-PotEng   =     -4031.7131 E_bond   =         2.8009 E_angle  =         2.8428 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       766.8255 
-E_coul   =     14620.1244 E_long   =    -19424.3067 Press    =        22.4615 
-Volume   =     10884.1324 
-SHAKE stats (type/ave/delta) on step 10000
-  3 1.00005 4.86711e-06
-  4 109.47 0.000439878
----------------- Step    10000 ----- CPU =     24.8890 (sec) ----------------
-TotEng   =     -3329.6784 KinEng   =       657.4253 Temp     =       302.9568 
-PotEng   =     -3987.1037 E_bond   =         2.2506 E_angle  =         4.0576 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       697.3296 
-E_coul   =     14733.5067 E_long   =    -19424.2482 Press    =     -1174.5981 
-Volume   =     10969.7926 
-SHAKE stats (type/ave/delta) on step 11000
-  3 0.999986 7.64124e-06
-  4 109.47 0.000558216
----------------- Step    11000 ----- CPU =     27.6082 (sec) ----------------
-TotEng   =     -3364.8863 KinEng   =       694.3344 Temp     =       319.9654 
-PotEng   =     -4059.2207 E_bond   =         3.5446 E_angle  =         1.7296 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       789.8266 
-E_coul   =     14569.1314 E_long   =    -19423.4528 Press    =      1347.0267 
-Volume   =     10612.6724 
-SHAKE stats (type/ave/delta) on step 12000
-  3 1.00001 6.32633e-06
-  4 109.47 0.000441889
----------------- Step    12000 ----- CPU =     30.2051 (sec) ----------------
-TotEng   =     -3354.4345 KinEng   =       681.2846 Temp     =       313.9517 
-PotEng   =     -4035.7191 E_bond   =         1.6430 E_angle  =         1.8645 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       729.3509 
-E_coul   =     14659.1099 E_long   =    -19427.6874 Press    =      -836.9563 
-Volume   =     11152.9522 
-SHAKE stats (type/ave/delta) on step 13000
-  3 1.00006 8.21841e-06
-  4 109.47 0.000647654
----------------- Step    13000 ----- CPU =     32.8047 (sec) ----------------
-TotEng   =     -3330.0900 KinEng   =       654.2926 Temp     =       301.5132 
-PotEng   =     -3984.3826 E_bond   =         2.4154 E_angle  =         3.4762 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       738.9122 
-E_coul   =     14698.2097 E_long   =    -19427.3960 Press    =      -207.9900 
-Volume   =     10795.6233 
-SHAKE stats (type/ave/delta) on step 14000
-  3 1.00002 1.84924e-05
-  4 109.47 0.00165485
----------------- Step    14000 ----- CPU =     35.4346 (sec) ----------------
-TotEng   =     -3362.8481 KinEng   =       701.6048 Temp     =       323.3157 
-PotEng   =     -4064.4529 E_bond   =         2.4687 E_angle  =         3.2724 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       827.0029 
-E_coul   =     14529.2236 E_long   =    -19426.4206 Press    =      1441.3134 
-Volume   =     10741.8185 
-SHAKE stats (type/ave/delta) on step 15000
-  3 0.999933 1.06765e-05
-  4 109.47 0.0010846
----------------- Step    15000 ----- CPU =     38.0525 (sec) ----------------
-TotEng   =     -3400.1700 KinEng   =       660.3308 Temp     =       304.2958 
-PotEng   =     -4060.5008 E_bond   =         2.1033 E_angle  =         4.5772 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       777.1298 
-E_coul   =     14584.6958 E_long   =    -19429.0069 Press    =      -134.9203 
-Volume   =     11027.5022 
-SHAKE stats (type/ave/delta) on step 16000
-  3 0.999979 7.1673e-06
-  4 109.47 0.000834789
----------------- Step    16000 ----- CPU =     40.6445 (sec) ----------------
-TotEng   =     -3331.6054 KinEng   =       650.1036 Temp     =       299.5828 
-PotEng   =     -3981.7090 E_bond   =         2.5835 E_angle  =         4.6324 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       715.3955 
-E_coul   =     14720.7984 E_long   =    -19425.1187 Press    =      -784.7398 
-Volume   =     11025.7076 
-SHAKE stats (type/ave/delta) on step 17000
-  3 0.999971 3.8163e-06
-  4 109.47 0.000621456
----------------- Step    17000 ----- CPU =     43.2749 (sec) ----------------
-TotEng   =     -3368.9725 KinEng   =       678.7620 Temp     =       312.7893 
-PotEng   =     -4047.7346 E_bond   =         1.1474 E_angle  =         4.2101 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       738.0509 
-E_coul   =     14634.9117 E_long   =    -19426.0547 Press    =      -250.0736 
-Volume   =     10882.1800 
-SHAKE stats (type/ave/delta) on step 18000
-  3 1.00003 6.42941e-06
-  4 109.47 0.000568091
----------------- Step    18000 ----- CPU =     45.8386 (sec) ----------------
-TotEng   =     -3374.2507 KinEng   =       636.6594 Temp     =       293.3874 
-PotEng   =     -4010.9101 E_bond   =         2.3719 E_angle  =         3.0415 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       810.7604 
-E_coul   =     14596.8487 E_long   =    -19423.9326 Press    =      1066.0008 
-Volume   =     11010.2092 
-SHAKE stats (type/ave/delta) on step 19000
-  3 1.00008 6.09148e-06
-  4 109.47 0.000547297
----------------- Step    19000 ----- CPU =     48.4671 (sec) ----------------
-TotEng   =     -3330.1029 KinEng   =       669.9890 Temp     =       308.7465 
-PotEng   =     -4000.0919 E_bond   =         2.2700 E_angle  =         3.8415 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       773.0528 
-E_coul   =     14648.3508 E_long   =    -19427.6070 Press    =       204.3974 
-Volume   =     10886.9441 
-SHAKE stats (type/ave/delta) on step 20000
-  3 0.999998 1.20508e-05
-  4 109.47 0.000962876
----------------- Step    20000 ----- CPU =     51.0653 (sec) ----------------
-TotEng   =     -3365.8045 KinEng   =       679.7833 Temp     =       313.2599 
-PotEng   =     -4045.5878 E_bond   =         1.6224 E_angle  =         3.9240 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       812.8129 
-E_coul   =     14559.2609 E_long   =    -19423.2080 Press    =      1470.6239 
-Volume   =     10738.0974 
-SHAKE stats (type/ave/delta) on step 21000
-  3 1.00002 3.98584e-06
-  4 109.47 0.000385569
----------------- Step    21000 ----- CPU =     53.6437 (sec) ----------------
-TotEng   =     -3373.6221 KinEng   =       639.1793 Temp     =       294.5486 
-PotEng   =     -4012.8013 E_bond   =         1.0677 E_angle  =         3.5036 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       729.2707 
-E_coul   =     14683.1845 E_long   =    -19429.8278 Press    =      -150.3999 
-Volume   =     10751.8484 
-SHAKE stats (type/ave/delta) on step 22000
-  3 1.00008 6.32293e-06
-  4 109.47 0.000609147
----------------- Step    22000 ----- CPU =     56.2769 (sec) ----------------
-TotEng   =     -3377.0347 KinEng   =       645.9841 Temp     =       297.6844 
-PotEng   =     -4023.0188 E_bond   =         3.1409 E_angle  =         2.4844 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       795.8042 
-E_coul   =     14601.4803 E_long   =    -19425.9286 Press    =       393.5131 
-Volume   =     10895.1958 
-SHAKE stats (type/ave/delta) on step 23000
-  3 1.00015 3.88514e-06
-  4 109.47 0.000377708
----------------- Step    23000 ----- CPU =     58.8607 (sec) ----------------
-TotEng   =     -3384.1543 KinEng   =       654.3495 Temp     =       301.5394 
-PotEng   =     -4038.5037 E_bond   =         1.7884 E_angle  =         1.9531 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       722.8524 
-E_coul   =     14662.7535 E_long   =    -19427.8511 Press    =      -831.8902 
-Volume   =     10936.8758 
-SHAKE stats (type/ave/delta) on step 24000
-  3 0.999921 4.08643e-06
-  4 109.47 0.000453209
----------------- Step    24000 ----- CPU =     61.4601 (sec) ----------------
-TotEng   =     -3384.0267 KinEng   =       658.5831 Temp     =       303.4903 
-PotEng   =     -4042.6097 E_bond   =         3.5846 E_angle  =         1.9204 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       748.2916 
-E_coul   =     14629.0954 E_long   =    -19425.5018 Press    =       235.6379 
-Volume   =     10768.8640 
-SHAKE stats (type/ave/delta) on step 25000
-  3 1.00001 9.15553e-06
-  4 109.47 0.00106704
----------------- Step    25000 ----- CPU =     64.0430 (sec) ----------------
-TotEng   =     -3418.6628 KinEng   =       636.7184 Temp     =       293.4146 
-PotEng   =     -4055.3812 E_bond   =         1.6040 E_angle  =         2.9675 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       753.1154 
-E_coul   =     14613.8343 E_long   =    -19426.9024 Press    =      -589.7720 
-Volume   =     10878.8401 
-SHAKE stats (type/ave/delta) on step 26000
-  3 1.00002 9.80829e-06
-  4 109.47 0.000698703
----------------- Step    26000 ----- CPU =     66.6229 (sec) ----------------
-TotEng   =     -3388.4187 KinEng   =       637.6515 Temp     =       293.8446 
-PotEng   =     -4026.0702 E_bond   =         2.2530 E_angle  =         2.8496 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       737.9431 
-E_coul   =     14657.9909 E_long   =    -19427.1068 Press    =      -647.3656 
-Volume   =     10847.0192 
-SHAKE stats (type/ave/delta) on step 27000
-  3 0.999906 6.00548e-06
-  4 109.47 0.000551438
----------------- Step    27000 ----- CPU =     69.2292 (sec) ----------------
-TotEng   =     -3361.9040 KinEng   =       685.9921 Temp     =       316.1210 
-PotEng   =     -4047.8961 E_bond   =         1.7011 E_angle  =         2.5376 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       743.9649 
-E_coul   =     14631.4863 E_long   =    -19427.5860 Press    =      -177.9037 
-Volume   =     10742.9363 
-SHAKE stats (type/ave/delta) on step 28000
-  3 1.00007 7.42063e-06
-  4 109.47 0.000735473
----------------- Step    28000 ----- CPU =     71.8498 (sec) ----------------
-TotEng   =     -3385.2554 KinEng   =       617.7128 Temp     =       284.6564 
-PotEng   =     -4002.9682 E_bond   =         2.4845 E_angle  =         2.8277 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       735.3816 
-E_coul   =     14682.0098 E_long   =    -19425.6719 Press    =        43.7547 
-Volume   =     10632.6032 
-SHAKE stats (type/ave/delta) on step 29000
-  3 1.00001 1.18289e-05
-  4 109.47 0.00105426
----------------- Step    29000 ----- CPU =     74.4623 (sec) ----------------
-TotEng   =     -3397.5830 KinEng   =       649.0025 Temp     =       299.0754 
-PotEng   =     -4046.5854 E_bond   =         2.1251 E_angle  =         2.4480 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       744.6852 
-E_coul   =     14630.0572 E_long   =    -19425.9010 Press    =      -547.8514 
-Volume   =     10846.9256 
-SHAKE stats (type/ave/delta) on step 30000
-  3 0.999901 7.77515e-06
-  4 109.47 0.0005263
----------------- Step    30000 ----- CPU =     77.0496 (sec) ----------------
-TotEng   =     -3397.6460 KinEng   =       643.6228 Temp     =       296.5963 
-PotEng   =     -4041.2688 E_bond   =         1.5963 E_angle  =         2.1397 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       750.6565 
-E_coul   =     14631.6908 E_long   =    -19427.3521 Press    =      -189.5816 
-Volume   =     10775.9083 
-SHAKE stats (type/ave/delta) on step 31000
-  3 0.999925 4.84461e-06
-  4 109.47 0.000339455
----------------- Step    31000 ----- CPU =     79.5985 (sec) ----------------
-TotEng   =     -3333.3286 KinEng   =       656.2544 Temp     =       302.4173 
-PotEng   =     -3989.5831 E_bond   =         3.1280 E_angle  =         3.6660 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       803.2138 
-E_coul   =     14624.2530 E_long   =    -19423.8438 Press    =      1396.8811 
-Volume   =     10865.1635 
-SHAKE stats (type/ave/delta) on step 32000
-  3 1.00001 6.73598e-06
-  4 109.47 0.00074957
----------------- Step    32000 ----- CPU =     82.1616 (sec) ----------------
-TotEng   =     -3383.3367 KinEng   =       637.0988 Temp     =       293.5899 
-PotEng   =     -4020.4355 E_bond   =         1.3971 E_angle  =         3.4811 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       744.2878 
-E_coul   =     14656.9820 E_long   =    -19426.5834 Press    =      -471.1754 
-Volume   =     10939.7126 
-SHAKE stats (type/ave/delta) on step 33000
-  3 0.999928 6.21705e-06
-  4 109.47 0.00054235
----------------- Step    33000 ----- CPU =     84.8089 (sec) ----------------
-TotEng   =     -3405.3943 KinEng   =       634.3065 Temp     =       292.3031 
-PotEng   =     -4039.7007 E_bond   =         2.9235 E_angle  =         2.4042 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       747.3954 
-E_coul   =     14632.1936 E_long   =    -19424.6174 Press    =      -771.2157 
-Volume   =     11133.5945 
-SHAKE stats (type/ave/delta) on step 34000
-  3 0.999972 4.27422e-06
-  4 109.47 0.000337838
----------------- Step    34000 ----- CPU =     87.6620 (sec) ----------------
-TotEng   =     -3439.7995 KinEng   =       656.1833 Temp     =       302.3845 
-PotEng   =     -4095.9828 E_bond   =         0.5107 E_angle  =         3.9259 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       766.5544 
-E_coul   =     14559.1873 E_long   =    -19426.1610 Press    =      -468.6261 
-Volume   =     10966.4981 
-SHAKE stats (type/ave/delta) on step 35000
-  3 0.999986 7.99269e-06
-  4 109.47 0.000663344
----------------- Step    35000 ----- CPU =     90.3622 (sec) ----------------
-TotEng   =     -3340.6832 KinEng   =       638.4990 Temp     =       294.2352 
-PotEng   =     -3979.1823 E_bond   =         2.4459 E_angle  =         3.2965 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       791.7645 
-E_coul   =     14648.8063 E_long   =    -19425.4954 Press    =       675.3312 
-Volume   =     11237.0647 
-SHAKE stats (type/ave/delta) on step 36000
-  3 1.00005 4.13893e-06
-  4 109.47 0.000334428
----------------- Step    36000 ----- CPU =     93.1092 (sec) ----------------
-TotEng   =     -3393.1942 KinEng   =       617.7725 Temp     =       284.6839 
-PotEng   =     -4010.9667 E_bond   =         2.2650 E_angle  =         1.5017 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       762.0275 
-E_coul   =     14650.0612 E_long   =    -19426.8221 Press    =       -23.1818 
-Volume   =     10880.2807 
-SHAKE stats (type/ave/delta) on step 37000
-  3 0.999959 1.42492e-05
-  4 109.47 0.00135311
----------------- Step    37000 ----- CPU =     95.8298 (sec) ----------------
-TotEng   =     -3364.4265 KinEng   =       671.9889 Temp     =       309.6681 
-PotEng   =     -4036.4155 E_bond   =         0.8864 E_angle  =         3.4349 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       781.6436 
-E_coul   =     14603.4366 E_long   =    -19425.8169 Press    =       544.8320 
-Volume   =     10763.5670 
-SHAKE stats (type/ave/delta) on step 38000
-  3 1.00002 5.73501e-06
-  4 109.47 0.00052244
----------------- Step    38000 ----- CPU =     98.5064 (sec) ----------------
-TotEng   =     -3380.3195 KinEng   =       632.7323 Temp     =       291.5777 
-PotEng   =     -4013.0518 E_bond   =         3.3012 E_angle  =         2.2955 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       742.6949 
-E_coul   =     14665.9489 E_long   =    -19427.2923 Press    =      -158.0007 
-Volume   =     10896.5806 
-SHAKE stats (type/ave/delta) on step 39000
-  3 0.99992 6.89271e-06
-  4 109.47 0.000687847
----------------- Step    39000 ----- CPU =    101.1807 (sec) ----------------
-TotEng   =     -3404.8093 KinEng   =       636.9163 Temp     =       293.5058 
-PotEng   =     -4041.7256 E_bond   =         2.0470 E_angle  =         4.5579 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       790.3076 
-E_coul   =     14586.5451 E_long   =    -19425.1832 Press    =       557.5980 
-Volume   =     10776.6454 
-SHAKE stats (type/ave/delta) on step 40000
-  3 0.999976 4.9045e-06
-  4 109.47 0.000358688
----------------- Step    40000 ----- CPU =    103.8235 (sec) ----------------
-TotEng   =     -3396.3315 KinEng   =       630.8395 Temp     =       290.7055 
-PotEng   =     -4027.1711 E_bond   =         2.1469 E_angle  =         2.4562 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       798.3436 
-E_coul   =     14596.5507 E_long   =    -19426.6684 Press    =       562.4941 
-Volume   =     10911.4685 
-SHAKE stats (type/ave/delta) on step 41000
-  3 1.00005 1.20859e-05
-  4 109.47 0.000861364
----------------- Step    41000 ----- CPU =    106.4647 (sec) ----------------
-TotEng   =     -3380.0493 KinEng   =       640.8631 Temp     =       295.3246 
-PotEng   =     -4020.9125 E_bond   =         2.5801 E_angle  =         2.6286 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       698.9629 
-E_coul   =     14702.7579 E_long   =    -19427.8420 Press    =      -667.0707 
-Volume   =     10743.8300 
-SHAKE stats (type/ave/delta) on step 42000
-  3 1.00017 3.70164e-06
-  4 109.47 0.000369327
----------------- Step    42000 ----- CPU =    109.1901 (sec) ----------------
-TotEng   =     -3389.9014 KinEng   =       637.5501 Temp     =       293.7979 
-PotEng   =     -4027.4515 E_bond   =         1.2998 E_angle  =         4.2079 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       806.7783 
-E_coul   =     14587.4550 E_long   =    -19427.1926 Press    =      1511.6599 
-Volume   =     10689.5983 
-SHAKE stats (type/ave/delta) on step 43000
-  3 0.999931 5.54606e-06
-  4 109.47 0.000561817
----------------- Step    43000 ----- CPU =    111.8856 (sec) ----------------
-TotEng   =     -3294.6851 KinEng   =       674.5913 Temp     =       310.8673 
-PotEng   =     -3969.2764 E_bond   =         1.5923 E_angle  =         1.1709 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       697.2844 
-E_coul   =     14758.0402 E_long   =    -19427.3643 Press    =     -1056.7850 
-Volume   =     10947.9302 
-SHAKE stats (type/ave/delta) on step 44000
-  3 1.00004 5.91752e-06
-  4 109.47 0.000412091
----------------- Step    44000 ----- CPU =    114.5910 (sec) ----------------
-TotEng   =     -3411.4002 KinEng   =       654.4137 Temp     =       301.5690 
-PotEng   =     -4065.8140 E_bond   =         1.3482 E_angle  =         3.0583 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       744.9921 
-E_coul   =     14608.1624 E_long   =    -19423.3750 Press    =      -379.0381 
-Volume   =     10642.3299 
-SHAKE stats (type/ave/delta) on step 45000
-  3 0.999988 1.32953e-05
-  4 109.47 0.000783245
----------------- Step    45000 ----- CPU =    117.5010 (sec) ----------------
-TotEng   =     -3404.7635 KinEng   =       645.8997 Temp     =       297.6456 
-PotEng   =     -4050.6632 E_bond   =         1.4690 E_angle  =         2.0049 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       785.1881 
-E_coul   =     14588.8454 E_long   =    -19428.1706 Press    =       528.4226 
-Volume   =     10912.1817 
-SHAKE stats (type/ave/delta) on step 46000
-  3 0.999962 3.75741e-06
-  4 109.47 0.000376198
----------------- Step    46000 ----- CPU =    120.2811 (sec) ----------------
-TotEng   =     -3321.1099 KinEng   =       658.2088 Temp     =       303.3179 
-PotEng   =     -3979.3186 E_bond   =         0.7125 E_angle  =         1.8442 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       687.2763 
-E_coul   =     14754.6281 E_long   =    -19423.7797 Press    =     -1127.8255 
-Volume   =     11109.2040 
-SHAKE stats (type/ave/delta) on step 47000
-  3 0.999889 6.89392e-06
-  4 109.47 0.000837091
----------------- Step    47000 ----- CPU =    123.0575 (sec) ----------------
-TotEng   =     -3421.6743 KinEng   =       613.1669 Temp     =       282.5615 
-PotEng   =     -4034.8412 E_bond   =         2.1117 E_angle  =         2.6674 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       788.2888 
-E_coul   =     14598.0889 E_long   =    -19425.9980 Press    =       317.4196 
-Volume   =     10871.5802 
-SHAKE stats (type/ave/delta) on step 48000
-  3 0.999937 4.22133e-06
-  4 109.47 0.000405927
----------------- Step    48000 ----- CPU =    125.7699 (sec) ----------------
-TotEng   =     -3394.8839 KinEng   =       649.4011 Temp     =       299.2591 
-PotEng   =     -4044.2850 E_bond   =         2.0354 E_angle  =         1.7941 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       792.0279 
-E_coul   =     14586.7727 E_long   =    -19426.9151 Press    =       647.8519 
-Volume   =     10809.0646 
-SHAKE stats (type/ave/delta) on step 49000
-  3 0.999969 1.23075e-05
-  4 109.47 0.000779364
----------------- Step    49000 ----- CPU =    128.4749 (sec) ----------------
-TotEng   =     -3419.3955 KinEng   =       615.9451 Temp     =       283.8418 
-PotEng   =     -4035.3406 E_bond   =         1.4366 E_angle  =         2.5140 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       803.9714 
-E_coul   =     14581.5500 E_long   =    -19424.8125 Press    =       539.0222 
-Volume   =     10987.8405 
-SHAKE stats (type/ave/delta) on step 50000
-  3 1.00002 4.92691e-06
-  4 109.47 0.000426134
----------------- Step    50000 ----- CPU =    131.1800 (sec) ----------------
-TotEng   =     -3383.6750 KinEng   =       657.2629 Temp     =       302.8820 
-PotEng   =     -4040.9379 E_bond   =         2.8681 E_angle  =         2.2226 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       725.7975 
-E_coul   =     14655.6966 E_long   =    -19427.5227 Press    =      -979.0397 
-Volume   =     10928.1199 
-SHAKE stats (type/ave/delta) on step 51000
-  3 1.00002 6.77129e-06
-  4 109.47 0.000694432
----------------- Step    51000 ----- CPU =    133.9432 (sec) ----------------
-TotEng   =     -3274.2016 KinEng   =       679.2773 Temp     =       313.0267 
-PotEng   =     -3953.4788 E_bond   =         1.8867 E_angle  =         2.9319 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       722.7656 
-E_coul   =     14744.2043 E_long   =    -19425.2674 Press    =      -225.6287 
-Volume   =     11098.4697 
-SHAKE stats (type/ave/delta) on step 52000
-  3 1.00002 4.26952e-06
-  4 109.47 0.000352763
----------------- Step    52000 ----- CPU =    136.7573 (sec) ----------------
-TotEng   =     -3399.2232 KinEng   =       644.5468 Temp     =       297.0221 
-PotEng   =     -4043.7700 E_bond   =         3.2518 E_angle  =         3.4998 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       755.8448 
-E_coul   =     14621.3279 E_long   =    -19427.6944 Press    =       -40.0752 
-Volume   =     10889.2017 
-SHAKE stats (type/ave/delta) on step 53000
-  3 1.0001 8.56196e-06
-  4 109.47 0.000529253
----------------- Step    53000 ----- CPU =    139.2414 (sec) ----------------
-TotEng   =     -3356.3802 KinEng   =       636.8444 Temp     =       293.4727 
-PotEng   =     -3993.2246 E_bond   =         1.3000 E_angle  =         2.2696 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       747.8535 
-E_coul   =     14683.9135 E_long   =    -19428.5612 Press    =       194.2879 
-Volume   =     10698.2876 
-SHAKE stats (type/ave/delta) on step 54000
-  3 1.00015 6.80929e-06
-  4 109.47 0.000812888
----------------- Step    54000 ----- CPU =    141.7570 (sec) ----------------
-TotEng   =     -3394.6691 KinEng   =       638.2357 Temp     =       294.1138 
-PotEng   =     -4032.9048 E_bond   =         2.6342 E_angle  =         3.4654 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       721.6150 
-E_coul   =     14667.4012 E_long   =    -19428.0206 Press    =      -734.8631 
-Volume   =     10760.4549 
-SHAKE stats (type/ave/delta) on step 55000
-  3 0.999912 8.26938e-06
-  4 109.47 0.000618839
----------------- Step    55000 ----- CPU =    144.2951 (sec) ----------------
-TotEng   =     -3367.7456 KinEng   =       619.7937 Temp     =       285.6153 
-PotEng   =     -3987.5393 E_bond   =         3.3210 E_angle  =         2.2712 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       720.7719 
-E_coul   =     14712.7092 E_long   =    -19426.6126 Press    =      -386.9844 
-Volume   =     11011.7386 
-SHAKE stats (type/ave/delta) on step 56000
-  3 1.00006 4.95557e-06
-  4 109.47 0.000558246
----------------- Step    56000 ----- CPU =    147.1278 (sec) ----------------
-TotEng   =     -3369.4239 KinEng   =       668.9488 Temp     =       308.2671 
-PotEng   =     -4038.3727 E_bond   =         0.5523 E_angle  =         2.6373 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       772.6530 
-E_coul   =     14614.3893 E_long   =    -19428.6046 Press    =       228.7249 
-Volume   =     10887.9008 
-SHAKE stats (type/ave/delta) on step 57000
-  3 0.999979 5.02833e-06
-  4 109.47 0.000386864
----------------- Step    57000 ----- CPU =    149.7088 (sec) ----------------
-TotEng   =     -3411.1689 KinEng   =       648.6901 Temp     =       298.9314 
-PotEng   =     -4059.8590 E_bond   =         3.8425 E_angle  =         2.0366 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       707.5876 
-E_coul   =     14653.5238 E_long   =    -19426.8496 Press    =     -1853.2074 
-Volume   =     10931.1851 
-SHAKE stats (type/ave/delta) on step 58000
-  3 0.999998 7.38547e-06
-  4 109.47 0.000724492
----------------- Step    58000 ----- CPU =    152.2996 (sec) ----------------
-TotEng   =     -3419.2636 KinEng   =       630.7596 Temp     =       290.6687 
-PotEng   =     -4050.0232 E_bond   =         1.1026 E_angle  =         1.0460 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       761.6741 
-E_coul   =     14613.8856 E_long   =    -19427.7315 Press    =       378.5653 
-Volume   =     10667.7916 
-SHAKE stats (type/ave/delta) on step 59000
-  3 0.999918 6.47955e-06
-  4 109.47 0.000783759
----------------- Step    59000 ----- CPU =    154.8987 (sec) ----------------
-TotEng   =     -3375.7296 KinEng   =       639.2839 Temp     =       294.5968 
-PotEng   =     -4015.0135 E_bond   =         3.3796 E_angle  =         3.8342 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       760.4038 
-E_coul   =     14642.0502 E_long   =    -19424.6813 Press    =       268.9799 
-Volume   =     10930.4634 
-SHAKE stats (type/ave/delta) on step 60000
-  3 1.00002 1.25012e-05
-  4 109.47 0.00143229
----------------- Step    60000 ----- CPU =    157.4997 (sec) ----------------
-TotEng   =     -3322.6266 KinEng   =       649.8620 Temp     =       299.4715 
-PotEng   =     -3972.4886 E_bond   =         1.5503 E_angle  =         2.6493 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       791.1032 
-E_coul   =     14658.8917 E_long   =    -19426.6831 Press    =      1081.7507 
-Volume   =     10948.2669 
-SHAKE stats (type/ave/delta) on step 61000
-  3 1.00001 4.93758e-06
-  4 109.47 0.000585531
----------------- Step    61000 ----- CPU =    160.1273 (sec) ----------------
-TotEng   =     -3388.5065 KinEng   =       656.3409 Temp     =       302.4571 
-PotEng   =     -4044.8474 E_bond   =         3.3243 E_angle  =         2.2779 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       723.7150 
-E_coul   =     14651.2678 E_long   =    -19425.4323 Press    =     -1241.5478 
-Volume   =     10814.9521 
-SHAKE stats (type/ave/delta) on step 62000
-  3 1.0001 1.71719e-05
-  4 109.47 0.0011541
----------------- Step    62000 ----- CPU =    162.7826 (sec) ----------------
-TotEng   =     -3351.0531 KinEng   =       669.4497 Temp     =       308.4979 
-PotEng   =     -4020.5028 E_bond   =         1.1249 E_angle  =         3.7056 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       743.1083 
-E_coul   =     14657.9025 E_long   =    -19426.3442 Press    =      -104.0046 
-Volume   =     10883.2294 
-SHAKE stats (type/ave/delta) on step 63000
-  3 1.00018 1.07642e-05
-  4 109.47 0.000958767
----------------- Step    63000 ----- CPU =    165.4243 (sec) ----------------
-TotEng   =     -3418.1888 KinEng   =       654.9394 Temp     =       301.8113 
-PotEng   =     -4073.1282 E_bond   =         4.0956 E_angle  =         1.8774 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       757.7059 
-E_coul   =     14590.4760 E_long   =    -19427.2832 Press    =       -94.7912 
-Volume   =     10695.7099 
-SHAKE stats (type/ave/delta) on step 64000
-  3 0.999986 3.80392e-06
-  4 109.47 0.000420677
----------------- Step    64000 ----- CPU =    168.0512 (sec) ----------------
-TotEng   =     -3387.2986 KinEng   =       633.6284 Temp     =       291.9907 
-PotEng   =     -4020.9270 E_bond   =         0.9109 E_angle  =         1.7528 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       780.8716 
-E_coul   =     14618.3466 E_long   =    -19422.8089 Press    =       205.2014 
-Volume   =     11030.5887 
-SHAKE stats (type/ave/delta) on step 65000
-  3 0.999964 8.20489e-06
-  4 109.47 0.000622986
----------------- Step    65000 ----- CPU =    170.6882 (sec) ----------------
-TotEng   =     -3369.0294 KinEng   =       661.8702 Temp     =       305.0051 
-PotEng   =     -4030.8995 E_bond   =         2.4052 E_angle  =         1.7713 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       790.9738 
-E_coul   =     14600.0378 E_long   =    -19426.0876 Press    =       173.1189 
-Volume   =     10996.4288 
-SHAKE stats (type/ave/delta) on step 66000
-  3 0.999945 4.26771e-06
-  4 109.47 0.000547614
----------------- Step    66000 ----- CPU =    173.3528 (sec) ----------------
-TotEng   =     -3335.7846 KinEng   =       673.1584 Temp     =       310.2070 
-PotEng   =     -4008.9430 E_bond   =         1.9397 E_angle  =         3.0989 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       773.5282 
-E_coul   =     14636.2122 E_long   =    -19423.7221 Press    =       599.3666 
-Volume   =     10904.3438 
-SHAKE stats (type/ave/delta) on step 67000
-  3 1.00001 5.73276e-06
-  4 109.47 0.000592413
----------------- Step    67000 ----- CPU =    176.0789 (sec) ----------------
-TotEng   =     -3440.8561 KinEng   =       626.8208 Temp     =       288.8535 
-PotEng   =     -4067.6769 E_bond   =         2.9746 E_angle  =         2.4107 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       821.6983 
-E_coul   =     14529.8754 E_long   =    -19424.6359 Press    =      1189.0385 
-Volume   =     10844.9512 
-SHAKE stats (type/ave/delta) on step 68000
-  3 1.00011 1.06156e-05
-  4 109.47 0.00110691
----------------- Step    68000 ----- CPU =    178.7617 (sec) ----------------
-TotEng   =     -3366.5234 KinEng   =       697.4409 Temp     =       321.3970 
-PotEng   =     -4063.9643 E_bond   =         1.5244 E_angle  =         2.7193 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       762.3795 
-E_coul   =     14596.5327 E_long   =    -19427.1203 Press    =      -177.3183 
-Volume   =     10902.5989 
-SHAKE stats (type/ave/delta) on step 69000
-  3 0.999942 3.47618e-06
-  4 109.47 0.000404269
----------------- Step    69000 ----- CPU =    181.3972 (sec) ----------------
-TotEng   =     -3418.7512 KinEng   =       634.1870 Temp     =       292.2481 
-PotEng   =     -4052.9382 E_bond   =         2.8544 E_angle  =         2.6462 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       760.8322 
-E_coul   =     14608.4746 E_long   =    -19427.7456 Press    =      -589.4230 
-Volume   =     10935.9047 
-SHAKE stats (type/ave/delta) on step 70000
-  3 1.00004 2.46466e-05
-  4 109.47 0.00152021
----------------- Step    70000 ----- CPU =    184.0500 (sec) ----------------
-TotEng   =     -3401.0273 KinEng   =       668.4989 Temp     =       308.0598 
-PotEng   =     -4069.5262 E_bond   =         1.3368 E_angle  =         2.2952 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       803.7010 
-E_coul   =     14551.1645 E_long   =    -19428.0237 Press    =       786.4115 
-Volume   =     10652.2347 
-SHAKE stats (type/ave/delta) on step 71000
-  3 0.999896 5.17772e-06
-  4 109.47 0.000509359
----------------- Step    71000 ----- CPU =    186.6915 (sec) ----------------
-TotEng   =     -3360.3577 KinEng   =       658.6766 Temp     =       303.5335 
-PotEng   =     -4019.0343 E_bond   =         3.3417 E_angle  =         1.9509 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       810.7386 
-E_coul   =     14588.5715 E_long   =    -19423.6370 Press    =      1588.5661 
-Volume   =     10651.0552 
-SHAKE stats (type/ave/delta) on step 72000
-  3 0.99994 4.31392e-06
-  4 109.47 0.00040157
----------------- Step    72000 ----- CPU =    189.2975 (sec) ----------------
-TotEng   =     -3352.0099 KinEng   =       658.9162 Temp     =       303.6439 
-PotEng   =     -4010.9261 E_bond   =         1.1824 E_angle  =         2.3798 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       773.4874 
-E_coul   =     14637.6948 E_long   =    -19425.6705 Press    =       395.2583 
-Volume   =     11006.0797 
-SHAKE stats (type/ave/delta) on step 73000
-  3 1.00009 4.79939e-06
-  4 109.47 0.000436209
----------------- Step    73000 ----- CPU =    192.1042 (sec) ----------------
-TotEng   =     -3439.8566 KinEng   =       634.4895 Temp     =       292.3875 
-PotEng   =     -4074.3461 E_bond   =         1.8944 E_angle  =         1.4278 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       805.3265 
-E_coul   =     14546.3502 E_long   =    -19429.3450 Press    =       261.4613 
-Volume   =     10931.8966 
-SHAKE stats (type/ave/delta) on step 74000
-  3 1.00004 6.0131e-06
-  4 109.47 0.000518345
----------------- Step    74000 ----- CPU =    194.7270 (sec) ----------------
-TotEng   =     -3349.5286 KinEng   =       638.2640 Temp     =       294.1268 
-PotEng   =     -3987.7926 E_bond   =         0.7486 E_angle  =         3.4311 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       761.7256 
-E_coul   =     14672.9325 E_long   =    -19426.6304 Press    =       307.5973 
-Volume   =     11001.8880 
-SHAKE stats (type/ave/delta) on step 75000
-  3 1.00003 4.07555e-06
-  4 109.47 0.000374302
----------------- Step    75000 ----- CPU =    197.3754 (sec) ----------------
-TotEng   =     -3363.5483 KinEng   =       652.5934 Temp     =       300.7302 
-PotEng   =     -4016.1417 E_bond   =         2.5586 E_angle  =         4.0672 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       748.4166 
-E_coul   =     14656.5755 E_long   =    -19427.7596 Press    =       173.2964 
-Volume   =     10776.6601 
-SHAKE stats (type/ave/delta) on step 76000
-  3 1.00006 3.45717e-06
-  4 109.47 0.000355553
----------------- Step    76000 ----- CPU =    200.1320 (sec) ----------------
-TotEng   =     -3427.2183 KinEng   =       618.3374 Temp     =       284.9442 
-PotEng   =     -4045.5557 E_bond   =         2.5297 E_angle  =         2.9763 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       753.1026 
-E_coul   =     14621.5988 E_long   =    -19425.7632 Press    =      -238.2817 
-Volume   =     10853.5506 
-SHAKE stats (type/ave/delta) on step 77000
-  3 1.00005 7.61531e-06
-  4 109.47 0.000630387
----------------- Step    77000 ----- CPU =    203.0633 (sec) ----------------
-TotEng   =     -3386.4716 KinEng   =       625.6572 Temp     =       288.3173 
-PotEng   =     -4012.1288 E_bond   =         0.4600 E_angle  =         3.3531 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       697.9462 
-E_coul   =     14712.7319 E_long   =    -19426.6201 Press    =     -1190.3438 
-Volume   =     10960.7767 
-SHAKE stats (type/ave/delta) on step 78000
-  3 0.999964 9.38968e-06
-  4 109.47 0.00115309
----------------- Step    78000 ----- CPU =    205.9371 (sec) ----------------
-TotEng   =     -3374.2972 KinEng   =       635.9392 Temp     =       293.0555 
-PotEng   =     -4010.2364 E_bond   =         1.2092 E_angle  =         2.2828 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       756.7779 
-E_coul   =     14657.7866 E_long   =    -19428.2928 Press    =      -153.1439 
-Volume   =     11135.3637 
-SHAKE stats (type/ave/delta) on step 79000
-  3 1.00003 5.51086e-06
-  4 109.47 0.000490558
----------------- Step    79000 ----- CPU =    208.6187 (sec) ----------------
-TotEng   =     -3320.6839 KinEng   =       658.1642 Temp     =       303.2973 
-PotEng   =     -3978.8482 E_bond   =         1.5637 E_angle  =         2.2153 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       794.7483 
-E_coul   =     14649.3170 E_long   =    -19426.6924 Press    =      1299.5509 
-Volume   =     10816.2243 
-SHAKE stats (type/ave/delta) on step 80000
-  3 0.999939 6.44079e-06
-  4 109.47 0.000716989
----------------- Step    80000 ----- CPU =    211.2484 (sec) ----------------
-TotEng   =     -3395.2736 KinEng   =       643.2278 Temp     =       296.4143 
-PotEng   =     -4038.5014 E_bond   =         1.3134 E_angle  =         3.0985 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       731.1310 
-E_coul   =     14650.8542 E_long   =    -19424.8985 Press    =      -706.8519 
-Volume   =     10866.5081 
-SHAKE stats (type/ave/delta) on step 81000
-  3 0.999956 7.81353e-06
-  4 109.47 0.000754281
----------------- Step    81000 ----- CPU =    213.8808 (sec) ----------------
-TotEng   =     -3402.1934 KinEng   =       675.7147 Temp     =       311.3850 
-PotEng   =     -4077.9080 E_bond   =         1.5571 E_angle  =         4.0039 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       760.0038 
-E_coul   =     14583.6742 E_long   =    -19427.1471 Press    =       -37.8110 
-Volume   =     10832.1662 
-SHAKE stats (type/ave/delta) on step 82000
-  3 1.00006 5.67215e-06
-  4 109.47 0.000485353
----------------- Step    82000 ----- CPU =    216.6788 (sec) ----------------
-TotEng   =     -3394.3636 KinEng   =       648.3988 Temp     =       298.7972 
-PotEng   =     -4042.7624 E_bond   =         1.5081 E_angle  =         3.0662 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       738.0102 
-E_coul   =     14643.2218 E_long   =    -19428.5687 Press    =     -1021.4695 
-Volume   =     11050.4061 
-SHAKE stats (type/ave/delta) on step 83000
-  3 1.00005 4.63117e-06
-  4 109.47 0.000440701
----------------- Step    83000 ----- CPU =    219.4365 (sec) ----------------
-TotEng   =     -3343.4532 KinEng   =       655.5761 Temp     =       302.1047 
-PotEng   =     -3999.0294 E_bond   =         2.6100 E_angle  =         3.8361 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       754.3930 
-E_coul   =     14667.2516 E_long   =    -19427.1200 Press    =      -210.6635 
-Volume   =     11020.4491 
-SHAKE stats (type/ave/delta) on step 84000
-  3 0.999924 8.64331e-06
-  4 109.47 0.000762706
----------------- Step    84000 ----- CPU =    222.1769 (sec) ----------------
-TotEng   =     -3377.6259 KinEng   =       617.8364 Temp     =       284.7133 
-PotEng   =     -3995.4623 E_bond   =         1.0509 E_angle  =         6.7609 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       704.6176 
-E_coul   =     14717.4032 E_long   =    -19425.2950 Press    =      -915.5246 
-Volume   =     10967.0732 
-SHAKE stats (type/ave/delta) on step 85000
-  3 0.999942 4.55961e-06
-  4 109.47 0.000387568
----------------- Step    85000 ----- CPU =    225.0715 (sec) ----------------
-TotEng   =     -3420.6557 KinEng   =       630.6749 Temp     =       290.6296 
-PotEng   =     -4051.3305 E_bond   =         0.9297 E_angle  =         2.0687 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       793.2119 
-E_coul   =     14578.2589 E_long   =    -19425.7997 Press    =       882.7440 
-Volume   =     10704.7988 
-SHAKE stats (type/ave/delta) on step 86000
-  3 0.999968 6.64792e-06
-  4 109.47 0.000521531
----------------- Step    86000 ----- CPU =    227.7922 (sec) ----------------
-TotEng   =     -3373.4223 KinEng   =       653.5472 Temp     =       301.1697 
-PotEng   =     -4026.9695 E_bond   =         1.9813 E_angle  =         3.1495 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       719.9851 
-E_coul   =     14673.3911 E_long   =    -19425.4766 Press    =     -1321.0561 
-Volume   =     11086.5857 
-SHAKE stats (type/ave/delta) on step 87000
-  3 0.999941 1.17869e-05
-  4 109.47 0.00101177
----------------- Step    87000 ----- CPU =    230.3779 (sec) ----------------
-TotEng   =     -3390.7650 KinEng   =       674.6837 Temp     =       310.9099 
-PotEng   =     -4065.4487 E_bond   =         1.2054 E_angle  =         4.1566 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       779.5030 
-E_coul   =     14574.9972 E_long   =    -19425.3108 Press    =       -81.8083 
-Volume   =     11119.0221 
-SHAKE stats (type/ave/delta) on step 88000
-  3 1.0001 5.68647e-06
-  4 109.47 0.000574282
----------------- Step    88000 ----- CPU =    233.0041 (sec) ----------------
-TotEng   =     -3355.0192 KinEng   =       653.9939 Temp     =       301.3756 
-PotEng   =     -4009.0131 E_bond   =         2.4597 E_angle  =         2.9998 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       711.7011 
-E_coul   =     14698.5035 E_long   =    -19424.6773 Press    =      -673.4820 
-Volume   =     10831.3241 
-SHAKE stats (type/ave/delta) on step 89000
-  3 1.00007 5.75698e-06
-  4 109.47 0.000489698
----------------- Step    89000 ----- CPU =    235.8153 (sec) ----------------
-TotEng   =     -3377.4651 KinEng   =       667.4331 Temp     =       307.5686 
-PotEng   =     -4044.8982 E_bond   =         0.7376 E_angle  =         1.8258 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       789.3639 
-E_coul   =     14588.4568 E_long   =    -19425.2823 Press    =       590.3735 
-Volume   =     10873.4039 
-SHAKE stats (type/ave/delta) on step 90000
-  3 0.999919 8.92467e-06
-  4 109.47 0.000621218
----------------- Step    90000 ----- CPU =    238.5932 (sec) ----------------
-TotEng   =     -3404.1434 KinEng   =       633.5668 Temp     =       291.9623 
-PotEng   =     -4037.7101 E_bond   =         2.2581 E_angle  =         4.4760 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       755.0562 
-E_coul   =     14630.1802 E_long   =    -19429.6806 Press    =      -255.1651 
-Volume   =     10864.3384 
-SHAKE stats (type/ave/delta) on step 91000
-  3 1 4.57698e-06
-  4 109.47 0.000421596
----------------- Step    91000 ----- CPU =    241.3182 (sec) ----------------
-TotEng   =     -3392.6748 KinEng   =       666.3747 Temp     =       307.0809 
-PotEng   =     -4059.0496 E_bond   =         1.9273 E_angle  =         2.8640 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       711.5062 
-E_coul   =     14651.4888 E_long   =    -19426.8359 Press    =     -1045.3867 
-Volume   =     10988.1050 
-SHAKE stats (type/ave/delta) on step 92000
-  3 0.999993 9.23607e-06
-  4 109.47 0.00103978
----------------- Step    92000 ----- CPU =    244.0257 (sec) ----------------
-TotEng   =     -3413.8432 KinEng   =       650.3486 Temp     =       299.6957 
-PotEng   =     -4064.1918 E_bond   =         1.1902 E_angle  =         3.0804 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       723.1772 
-E_coul   =     14631.1390 E_long   =    -19422.7785 Press    =     -1076.3904 
-Volume   =     10891.5031 
-SHAKE stats (type/ave/delta) on step 93000
-  3 0.999961 9.44935e-06
-  4 109.47 0.000911104
----------------- Step    93000 ----- CPU =    246.8412 (sec) ----------------
-TotEng   =     -3348.9231 KinEng   =       659.8898 Temp     =       304.0925 
-PotEng   =     -4008.8129 E_bond   =         1.9665 E_angle  =         2.1032 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       732.2685 
-E_coul   =     14678.8382 E_long   =    -19423.9894 Press    =      -255.7221 
-Volume   =     10815.8548 
-SHAKE stats (type/ave/delta) on step 94000
-  3 0.999997 3.69427e-06
-  4 109.47 0.000344292
----------------- Step    94000 ----- CPU =    249.4722 (sec) ----------------
-TotEng   =     -3395.3386 KinEng   =       639.2618 Temp     =       294.5866 
-PotEng   =     -4034.6004 E_bond   =         0.8895 E_angle  =         3.1548 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       759.0054 
-E_coul   =     14626.9655 E_long   =    -19424.6155 Press    =       -68.3007 
-Volume   =     10672.8364 
-SHAKE stats (type/ave/delta) on step 95000
-  3 1.00005 1.02656e-05
-  4 109.47 0.00110504
----------------- Step    95000 ----- CPU =    252.1551 (sec) ----------------
-TotEng   =     -3380.4835 KinEng   =       617.1030 Temp     =       284.3754 
-PotEng   =     -3997.5865 E_bond   =         1.9837 E_angle  =         2.4767 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       760.1999 
-E_coul   =     14666.0365 E_long   =    -19428.2833 Press    =       724.0764 
-Volume   =     10785.9308 
-SHAKE stats (type/ave/delta) on step 96000
-  3 0.999943 5.09579e-06
-  4 109.47 0.000370181
----------------- Step    96000 ----- CPU =    254.8050 (sec) ----------------
-TotEng   =     -3317.3454 KinEng   =       662.6374 Temp     =       305.3587 
-PotEng   =     -3979.9828 E_bond   =         0.6112 E_angle  =         2.5669 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       652.1105 
-E_coul   =     14792.1610 E_long   =    -19427.4323 Press    =     -1475.5859 
-Volume   =     10748.2362 
-SHAKE stats (type/ave/delta) on step 97000
-  3 0.999993 5.02593e-06
-  4 109.47 0.000600014
----------------- Step    97000 ----- CPU =    257.5362 (sec) ----------------
-TotEng   =     -3331.3299 KinEng   =       674.9615 Temp     =       311.0379 
-PotEng   =     -4006.2914 E_bond   =         3.6121 E_angle  =         0.5999 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       758.8764 
-E_coul   =     14658.0712 E_long   =    -19427.4510 Press    =        -2.1690 
-Volume   =     10804.5959 
-SHAKE stats (type/ave/delta) on step 98000
-  3 1.0001 6.11417e-06
-  4 109.47 0.000600641
----------------- Step    98000 ----- CPU =    260.1776 (sec) ----------------
-TotEng   =     -3374.9870 KinEng   =       630.8880 Temp     =       290.7278 
-PotEng   =     -4005.8750 E_bond   =         1.4154 E_angle  =         2.5997 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       777.4118 
-E_coul   =     14639.0965 E_long   =    -19426.3984 Press    =       552.4966 
-Volume   =     10732.7575 
-SHAKE stats (type/ave/delta) on step 99000
-  3 1.0001 3.57458e-06
-  4 109.47 0.000393725
----------------- Step    99000 ----- CPU =    262.8265 (sec) ----------------
-TotEng   =     -3405.5589 KinEng   =       607.4051 Temp     =       279.9063 
-PotEng   =     -4012.9640 E_bond   =         3.4176 E_angle  =         1.6841 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       787.9921 
-E_coul   =     14621.7786 E_long   =    -19427.8364 Press    =       875.5047 
-Volume   =     10805.4416 
-SHAKE stats (type/ave/delta) on step 100000
-  3 1 6.34833e-06
-  4 109.47 0.000543355
----------------- Step   100000 ----- CPU =    265.5730 (sec) ----------------
-TotEng   =     -3346.1107 KinEng   =       688.1627 Temp     =       317.1213 
-PotEng   =     -4034.2734 E_bond   =         1.8054 E_angle  =         2.0614 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       756.5936 
-E_coul   =     14631.9176 E_long   =    -19426.6514 Press    =       275.7060 
-Volume   =     10827.0828 
-SHAKE stats (type/ave/delta) on step 101000
-  3 0.999958 9.75043e-06
-  4 109.47 0.00100928
----------------- Step   101000 ----- CPU =    268.2759 (sec) ----------------
-TotEng   =     -3320.7202 KinEng   =       691.2906 Temp     =       318.5627 
-PotEng   =     -4012.0107 E_bond   =         2.8473 E_angle  =         2.6955 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       711.5111 
-E_coul   =     14695.9213 E_long   =    -19424.9860 Press    =      -913.2592 
-Volume   =     10884.8973 
-SHAKE stats (type/ave/delta) on step 102000
-  3 0.999924 3.96696e-06
-  4 109.47 0.000388507
----------------- Step   102000 ----- CPU =    270.8730 (sec) ----------------
-TotEng   =     -3360.1975 KinEng   =       632.4022 Temp     =       291.4256 
-PotEng   =     -3992.5998 E_bond   =         1.7333 E_angle  =         2.3837 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       742.7290 
-E_coul   =     14685.2709 E_long   =    -19424.7166 Press    =      -460.7024 
-Volume   =     11188.9288 
-SHAKE stats (type/ave/delta) on step 103000
-  3 0.999992 4.07817e-06
-  4 109.47 0.000366225
----------------- Step   103000 ----- CPU =    273.4662 (sec) ----------------
-TotEng   =     -3358.2107 KinEng   =       660.7017 Temp     =       304.4667 
-PotEng   =     -4018.9123 E_bond   =         1.8305 E_angle  =         1.9810 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       740.0552 
-E_coul   =     14665.1351 E_long   =    -19427.9141 Press    =       128.1441 
-Volume   =     10866.8461 
-SHAKE stats (type/ave/delta) on step 104000
-  3 0.999933 4.67942e-06
-  4 109.47 0.000489474
----------------- Step   104000 ----- CPU =    276.1786 (sec) ----------------
-TotEng   =     -3379.3926 KinEng   =       657.5700 Temp     =       303.0235 
-PotEng   =     -4036.9625 E_bond   =         2.3207 E_angle  =         1.8067 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       768.8867 
-E_coul   =     14615.0270 E_long   =    -19425.0036 Press    =        41.8992 
-Volume   =     10967.6324 
-SHAKE stats (type/ave/delta) on step 105000
-  3 1.00003 9.74108e-06
-  4 109.47 0.000661431
----------------- Step   105000 ----- CPU =    278.8208 (sec) ----------------
-TotEng   =     -3389.9416 KinEng   =       656.7131 Temp     =       302.6286 
-PotEng   =     -4046.6547 E_bond   =         1.5040 E_angle  =         4.6141 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       820.6613 
-E_coul   =     14554.0340 E_long   =    -19427.4680 Press    =       880.1821 
-Volume   =     10965.5740 
-SHAKE stats (type/ave/delta) on step 106000
-  3 1.00004 9.06195e-06
-  4 109.47 0.000545508
----------------- Step   106000 ----- CPU =    281.4873 (sec) ----------------
-TotEng   =     -3355.7981 KinEng   =       642.1175 Temp     =       295.9026 
-PotEng   =     -3997.9156 E_bond   =         1.1190 E_angle  =         3.3662 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       770.3415 
-E_coul   =     14655.7359 E_long   =    -19428.4781 Press    =       431.3961 
-Volume   =     11000.5523 
-SHAKE stats (type/ave/delta) on step 107000
-  3 1.00005 1.01704e-05
-  4 109.47 0.000534361
----------------- Step   107000 ----- CPU =    284.1219 (sec) ----------------
-TotEng   =     -3377.9159 KinEng   =       671.1306 Temp     =       309.2725 
-PotEng   =     -4049.0465 E_bond   =         2.3071 E_angle  =         2.7495 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       748.9337 
-E_coul   =     14624.1709 E_long   =    -19427.2077 Press    =      -516.5407 
-Volume   =     10791.0779 
-SHAKE stats (type/ave/delta) on step 108000
-  3 1.00002 5.03185e-06
-  4 109.47 0.000411246
----------------- Step   108000 ----- CPU =    286.8437 (sec) ----------------
-TotEng   =     -3387.7523 KinEng   =       626.8046 Temp     =       288.8461 
-PotEng   =     -4014.5569 E_bond   =         0.4732 E_angle  =         3.9657 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       740.0379 
-E_coul   =     14668.1493 E_long   =    -19427.1830 Press    =      -229.2061 
-Volume   =     10769.5355 
-SHAKE stats (type/ave/delta) on step 109000
-  3 1.0001 1.09183e-05
-  4 109.47 0.00088019
----------------- Step   109000 ----- CPU =    289.5405 (sec) ----------------
-TotEng   =     -3351.4333 KinEng   =       656.5031 Temp     =       302.5318 
-PotEng   =     -4007.9363 E_bond   =         2.1811 E_angle  =         2.5585 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       766.8161 
-E_coul   =     14647.5021 E_long   =    -19426.9942 Press    =       708.2979 
-Volume   =     10798.3824 
-SHAKE stats (type/ave/delta) on step 110000
-  3 0.999977 7.70065e-06
-  4 109.47 0.000655772
----------------- Step   110000 ----- CPU =    292.3268 (sec) ----------------
-TotEng   =     -3406.7131 KinEng   =       633.8626 Temp     =       292.0986 
-PotEng   =     -4040.5757 E_bond   =         1.7069 E_angle  =         1.1859 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       741.0582 
-E_coul   =     14640.3143 E_long   =    -19424.8410 Press    =      -249.6669 
-Volume   =     10921.7354 
-SHAKE stats (type/ave/delta) on step 111000
-  3 0.999887 6.22333e-06
-  4 109.47 0.00057427
----------------- Step   111000 ----- CPU =    295.0368 (sec) ----------------
-TotEng   =     -3313.7478 KinEng   =       647.8253 Temp     =       298.5329 
-PotEng   =     -3961.5732 E_bond   =         1.6624 E_angle  =         2.7626 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       714.6366 
-E_coul   =     14743.4107 E_long   =    -19424.0454 Press    =      -791.6241 
-Volume   =     10979.9507 
-SHAKE stats (type/ave/delta) on step 112000
-  3 0.999932 8.31208e-06
-  4 109.47 0.000599225
----------------- Step   112000 ----- CPU =    297.8227 (sec) ----------------
-TotEng   =     -3301.4363 KinEng   =       641.9312 Temp     =       295.8168 
-PotEng   =     -3943.3675 E_bond   =         1.5136 E_angle  =         2.1112 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       726.6920 
-E_coul   =     14750.4408 E_long   =    -19424.1251 Press    =        39.2827 
-Volume   =     10888.2831 
-SHAKE stats (type/ave/delta) on step 113000
-  3 0.999986 6.8944e-06
-  4 109.47 0.000521145
----------------- Step   113000 ----- CPU =    300.4435 (sec) ----------------
-TotEng   =     -3267.9671 KinEng   =       682.9524 Temp     =       314.7203 
-PotEng   =     -3950.9195 E_bond   =         2.0018 E_angle  =         3.3413 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       745.2256 
-E_coul   =     14724.3988 E_long   =    -19425.8870 Press    =       600.2555 
-Volume   =     10989.5288 
-SHAKE stats (type/ave/delta) on step 114000
-  3 1.00002 4.08105e-06
-  4 109.47 0.000490995
----------------- Step   114000 ----- CPU =    303.0168 (sec) ----------------
-TotEng   =     -3398.6827 KinEng   =       620.3246 Temp     =       285.8600 
-PotEng   =     -4019.0073 E_bond   =         0.4891 E_angle  =         3.0852 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       803.1659 
-E_coul   =     14600.3313 E_long   =    -19426.0787 Press    =       912.4412 
-Volume   =     10811.4510 
-SHAKE stats (type/ave/delta) on step 115000
-  3 0.9999 3.55014e-06
-  4 109.47 0.000381398
----------------- Step   115000 ----- CPU =    305.6983 (sec) ----------------
-TotEng   =     -3329.9589 KinEng   =       653.5989 Temp     =       301.1935 
-PotEng   =     -3983.5578 E_bond   =         1.1400 E_angle  =         2.9414 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       762.7836 
-E_coul   =     14676.7002 E_long   =    -19427.1231 Press    =       124.2283 
-Volume   =     10958.9467 
-SHAKE stats (type/ave/delta) on step 116000
-  3 1.00005 8.98428e-06
-  4 109.47 0.000995179
----------------- Step   116000 ----- CPU =    308.4332 (sec) ----------------
-TotEng   =     -3379.6233 KinEng   =       643.3188 Temp     =       296.4562 
-PotEng   =     -4022.9421 E_bond   =         1.6436 E_angle  =         2.8128 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       683.6813 
-E_coul   =     14713.5662 E_long   =    -19424.6460 Press    =     -1710.5117 
-Volume   =     10960.6980 
-SHAKE stats (type/ave/delta) on step 117000
-  3 1.00008 7.25463e-06
-  4 109.47 0.000619621
----------------- Step   117000 ----- CPU =    311.3099 (sec) ----------------
-TotEng   =     -3349.8843 KinEng   =       667.3861 Temp     =       307.5470 
-PotEng   =     -4017.2704 E_bond   =         2.5143 E_angle  =         2.3361 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       706.4128 
-E_coul   =     14696.0768 E_long   =    -19424.6104 Press    =      -632.4125 
-Volume   =     10723.4467 
-SHAKE stats (type/ave/delta) on step 118000
-  3 1.00001 6.21526e-06
-  4 109.47 0.000593146
----------------- Step   118000 ----- CPU =    314.3011 (sec) ----------------
-TotEng   =     -3406.2779 KinEng   =       634.8283 Temp     =       292.5436 
-PotEng   =     -4041.1062 E_bond   =         1.1933 E_angle  =         1.5277 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       733.3129 
-E_coul   =     14648.7043 E_long   =    -19425.8443 Press    =      -475.8572 
-Volume   =     10734.7578 
-SHAKE stats (type/ave/delta) on step 119000
-  3 1.00004 6.7095e-06
-  4 109.47 0.000540632
----------------- Step   119000 ----- CPU =    317.2081 (sec) ----------------
-TotEng   =     -3330.6035 KinEng   =       654.5454 Temp     =       301.6297 
-PotEng   =     -3985.1488 E_bond   =         2.2448 E_angle  =         4.6920 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       697.6773 
-E_coul   =     14737.6278 E_long   =    -19427.3907 Press    =     -1264.6439 
-Volume   =     11132.0544 
-SHAKE stats (type/ave/delta) on step 120000
-  3 0.99999 4.47879e-06
-  4 109.47 0.000508963
----------------- Step   120000 ----- CPU =    320.0775 (sec) ----------------
-TotEng   =     -3442.8330 KinEng   =       618.9082 Temp     =       285.2073 
-PotEng   =     -4061.7412 E_bond   =         4.3661 E_angle  =         1.8766 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       790.9608 
-E_coul   =     14564.5869 E_long   =    -19423.5316 Press    =        53.2827 
-Volume   =     10864.4840 
-SHAKE stats (type/ave/delta) on step 121000
-  3 0.999956 5.18922e-06
-  4 109.47 0.000567087
----------------- Step   121000 ----- CPU =    322.9101 (sec) ----------------
-TotEng   =     -3415.7995 KinEng   =       627.4346 Temp     =       289.1364 
-PotEng   =     -4043.2341 E_bond   =         0.4797 E_angle  =         4.7607 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       751.3985 
-E_coul   =     14628.2566 E_long   =    -19428.1297 Press    =       -78.4261 
-Volume   =     10788.3560 
-SHAKE stats (type/ave/delta) on step 122000
-  3 0.999985 6.44382e-06
-  4 109.47 0.000519064
----------------- Step   122000 ----- CPU =    325.7318 (sec) ----------------
-TotEng   =     -3415.7611 KinEng   =       648.2187 Temp     =       298.7142 
-PotEng   =     -4063.9799 E_bond   =         2.8424 E_angle  =         1.7026 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       749.7401 
-E_coul   =     14610.1019 E_long   =    -19428.3668 Press    =       120.9800 
-Volume   =     10696.6647 
-SHAKE stats (type/ave/delta) on step 123000
-  3 0.999934 5.17907e-06
-  4 109.47 0.000378471
----------------- Step   123000 ----- CPU =    328.5837 (sec) ----------------
-TotEng   =     -3345.5560 KinEng   =       663.3087 Temp     =       305.6680 
-PotEng   =     -4008.8647 E_bond   =         1.2056 E_angle  =         4.0836 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       697.5457 
-E_coul   =     14713.7131 E_long   =    -19425.4127 Press    =     -1076.4443 
-Volume   =     10924.1895 
-SHAKE stats (type/ave/delta) on step 124000
-  3 1.00007 4.49635e-06
-  4 109.47 0.00037348
----------------- Step   124000 ----- CPU =    331.2349 (sec) ----------------
-TotEng   =     -3338.5408 KinEng   =       683.1440 Temp     =       314.8086 
-PotEng   =     -4021.6848 E_bond   =         1.7359 E_angle  =         2.4354 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       741.5190 
-E_coul   =     14658.6743 E_long   =    -19426.0494 Press    =        28.0730 
-Volume   =     10671.6423 
-SHAKE stats (type/ave/delta) on step 125000
-  3 1.00004 6.35199e-06
-  4 109.47 0.000545153
----------------- Step   125000 ----- CPU =    333.9375 (sec) ----------------
-TotEng   =     -3370.6699 KinEng   =       674.1008 Temp     =       310.6413 
-PotEng   =     -4044.7706 E_bond   =         2.3162 E_angle  =         2.8554 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       762.4876 
-E_coul   =     14612.9861 E_long   =    -19425.4160 Press    =       100.8949 
-Volume   =     10943.1271 
-SHAKE stats (type/ave/delta) on step 126000
-  3 0.999944 6.87067e-06
-  4 109.47 0.00053289
----------------- Step   126000 ----- CPU =    336.7304 (sec) ----------------
-TotEng   =     -3323.2191 KinEng   =       660.9310 Temp     =       304.5723 
-PotEng   =     -3984.1501 E_bond   =         0.8335 E_angle  =         4.1641 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       803.0585 
-E_coul   =     14633.7881 E_long   =    -19425.9943 Press    =       859.2519 
-Volume   =     11378.0758 
-SHAKE stats (type/ave/delta) on step 127000
-  3 0.999929 6.46551e-06
-  4 109.47 0.00082663
----------------- Step   127000 ----- CPU =    339.3748 (sec) ----------------
-TotEng   =     -3362.0241 KinEng   =       632.7811 Temp     =       291.6002 
-PotEng   =     -3994.8051 E_bond   =         2.2938 E_angle  =         1.7599 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       704.1834 
-E_coul   =     14724.8193 E_long   =    -19427.8616 Press    =     -1515.5942 
-Volume   =     11138.8485 
-SHAKE stats (type/ave/delta) on step 128000
-  3 1.00013 4.80045e-06
-  4 109.47 0.000381866
----------------- Step   128000 ----- CPU =    342.1452 (sec) ----------------
-TotEng   =     -3357.6753 KinEng   =       661.8608 Temp     =       305.0008 
-PotEng   =     -4019.5361 E_bond   =         1.1772 E_angle  =         4.6809 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       737.5589 
-E_coul   =     14665.2565 E_long   =    -19428.2096 Press    =        73.9158 
-Volume   =     10686.8641 
-SHAKE stats (type/ave/delta) on step 129000
-  3 1.00018 1.06662e-05
-  4 109.47 0.000613803
----------------- Step   129000 ----- CPU =    344.7805 (sec) ----------------
-TotEng   =     -3358.1818 KinEng   =       682.5883 Temp     =       314.5525 
-PotEng   =     -4040.7701 E_bond   =         3.6734 E_angle  =         3.6318 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       761.4828 
-E_coul   =     14615.3678 E_long   =    -19424.9259 Press    =       381.5139 
-Volume   =     10820.1274 
-SHAKE stats (type/ave/delta) on step 130000
-  3 1.00002 5.36363e-06
-  4 109.47 0.000405371
----------------- Step   130000 ----- CPU =    347.4900 (sec) ----------------
-TotEng   =     -3378.4001 KinEng   =       659.4613 Temp     =       303.8951 
-PotEng   =     -4037.8615 E_bond   =         0.9082 E_angle  =         2.8692 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       753.7512 
-E_coul   =     14628.6484 E_long   =    -19424.0385 Press    =      -291.1292 
-Volume   =     11112.5701 
-SHAKE stats (type/ave/delta) on step 131000
-  3 0.999988 8.0926e-06
-  4 109.47 0.000657268
----------------- Step   131000 ----- CPU =    350.1895 (sec) ----------------
-TotEng   =     -3429.5247 KinEng   =       643.1033 Temp     =       296.3569 
-PotEng   =     -4072.6281 E_bond   =         2.0473 E_angle  =         2.1413 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       791.2534 
-E_coul   =     14559.4722 E_long   =    -19427.5423 Press    =       -18.9800 
-Volume   =     11032.9974 
-SHAKE stats (type/ave/delta) on step 132000
-  3 1.00015 3.49763e-06
-  4 109.47 0.000385887
----------------- Step   132000 ----- CPU =    353.2725 (sec) ----------------
-TotEng   =     -3383.7891 KinEng   =       686.5089 Temp     =       316.3592 
-PotEng   =     -4070.2981 E_bond   =         1.9219 E_angle  =         2.0924 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       793.6991 
-E_coul   =     14557.0171 E_long   =    -19425.0285 Press    =       315.6446 
-Volume   =     10883.7388 
-SHAKE stats (type/ave/delta) on step 133000
-  3 1.00004 3.69593e-06
-  4 109.47 0.000348453
----------------- Step   133000 ----- CPU =    356.2753 (sec) ----------------
-TotEng   =     -3337.4646 KinEng   =       667.8532 Temp     =       307.7622 
-PotEng   =     -4005.3178 E_bond   =         1.7069 E_angle  =         1.9351 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       718.3458 
-E_coul   =     14699.5887 E_long   =    -19426.8943 Press    =      -283.2529 
-Volume   =     10816.0350 
-SHAKE stats (type/ave/delta) on step 134000
-  3 0.999974 5.99548e-06
-  4 109.47 0.000465003
----------------- Step   134000 ----- CPU =    359.0202 (sec) ----------------
-TotEng   =     -3373.5368 KinEng   =       618.7230 Temp     =       285.1219 
-PotEng   =     -3992.2599 E_bond   =         1.8398 E_angle  =         3.4368 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       787.9808 
-E_coul   =     14643.4081 E_long   =    -19428.9254 Press    =      1246.0505 
-Volume   =     10779.3189 
-SHAKE stats (type/ave/delta) on step 135000
-  3 1.00002 4.13937e-06
-  4 109.47 0.000411595
----------------- Step   135000 ----- CPU =    361.7796 (sec) ----------------
-TotEng   =     -3363.4556 KinEng   =       661.6909 Temp     =       304.9225 
-PotEng   =     -4025.1465 E_bond   =         1.5801 E_angle  =         1.7572 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       700.7870 
-E_coul   =     14696.1313 E_long   =    -19425.4021 Press    =     -1175.5696 
-Volume   =     10779.7557 
-SHAKE stats (type/ave/delta) on step 136000
-  3 0.999976 1.51995e-05
-  4 109.47 0.00119235
----------------- Step   136000 ----- CPU =    364.5081 (sec) ----------------
-TotEng   =     -3389.6739 KinEng   =       656.8256 Temp     =       302.6805 
-PotEng   =     -4046.4995 E_bond   =         1.4331 E_angle  =         2.9525 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       734.7374 
-E_coul   =     14641.9217 E_long   =    -19427.5442 Press    =      -872.5856 
-Volume   =     10846.5669 
-SHAKE stats (type/ave/delta) on step 137000
-  3 0.99995 2.03168e-05
-  4 109.47 0.00129579
----------------- Step   137000 ----- CPU =    367.2619 (sec) ----------------
-TotEng   =     -3428.0700 KinEng   =       687.8762 Temp     =       316.9893 
-PotEng   =     -4115.9461 E_bond   =         1.6510 E_angle  =         3.4230 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       773.6585 
-E_coul   =     14533.2879 E_long   =    -19427.9666 Press    =      -221.7399 
-Volume   =     10853.9156 
-SHAKE stats (type/ave/delta) on step 138000
-  3 0.999987 8.77015e-06
-  4 109.47 0.000627326
----------------- Step   138000 ----- CPU =    369.9129 (sec) ----------------
-TotEng   =     -3406.3525 KinEng   =       654.7538 Temp     =       301.7257 
-PotEng   =     -4061.1063 E_bond   =         1.5898 E_angle  =         2.0415 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       790.0381 
-E_coul   =     14572.7408 E_long   =    -19427.5164 Press    =       706.4525 
-Volume   =     10942.1726 
-SHAKE stats (type/ave/delta) on step 139000
-  3 0.99981 9.86914e-06
-  4 109.47 0.00068237
----------------- Step   139000 ----- CPU =    372.8842 (sec) ----------------
-TotEng   =     -3375.2413 KinEng   =       644.6377 Temp     =       297.0640 
-PotEng   =     -4019.8790 E_bond   =         2.4068 E_angle  =         1.8674 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       783.7554 
-E_coul   =     14619.9077 E_long   =    -19427.8163 Press    =       307.8156 
-Volume   =     11022.8102 
-SHAKE stats (type/ave/delta) on step 140000
-  3 1.00007 5.57993e-06
-  4 109.47 0.00065539
----------------- Step   140000 ----- CPU =    375.6496 (sec) ----------------
-TotEng   =     -3370.5928 KinEng   =       651.5803 Temp     =       300.2633 
-PotEng   =     -4022.1731 E_bond   =         3.1117 E_angle  =         2.1337 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       758.9338 
-E_coul   =     14641.9196 E_long   =    -19428.2720 Press    =      -124.2331 
-Volume   =     10974.5091 
-SHAKE stats (type/ave/delta) on step 141000
-  3 0.999946 8.4929e-06
-  4 109.47 0.000643171
----------------- Step   141000 ----- CPU =    378.3183 (sec) ----------------
-TotEng   =     -3291.2257 KinEng   =       689.1895 Temp     =       317.5945 
-PotEng   =     -3980.4152 E_bond   =         1.1212 E_angle  =         1.8123 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       746.2710 
-E_coul   =     14698.7490 E_long   =    -19428.3685 Press    =       455.9190 
-Volume   =     10779.5200 
-SHAKE stats (type/ave/delta) on step 142000
-  3 1.00001 5.9772e-06
-  4 109.47 0.000370058
----------------- Step   142000 ----- CPU =    381.2325 (sec) ----------------
-TotEng   =     -3379.8594 KinEng   =       664.1355 Temp     =       306.0490 
-PotEng   =     -4043.9949 E_bond   =         2.1030 E_angle  =         1.9707 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       863.1053 
-E_coul   =     14516.7823 E_long   =    -19427.9562 Press    =      2193.8265 
-Volume   =     10722.6101 
-SHAKE stats (type/ave/delta) on step 143000
-  3 0.999951 4.11623e-06
-  4 109.47 0.000427497
----------------- Step   143000 ----- CPU =    384.1603 (sec) ----------------
-TotEng   =     -3371.6807 KinEng   =       666.8739 Temp     =       307.3109 
-PotEng   =     -4038.5546 E_bond   =         2.1659 E_angle  =         3.1668 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       709.2073 
-E_coul   =     14673.5496 E_long   =    -19426.6442 Press    =     -1422.8905 
-Volume   =     10935.8200 
-SHAKE stats (type/ave/delta) on step 144000
-  3 0.999961 4.77634e-06
-  4 109.47 0.000402963
----------------- Step   144000 ----- CPU =    387.0489 (sec) ----------------
-TotEng   =     -3350.4465 KinEng   =       636.9885 Temp     =       293.5391 
-PotEng   =     -3987.4351 E_bond   =         3.8659 E_angle  =         2.0721 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       721.4784 
-E_coul   =     14713.0657 E_long   =    -19427.9172 Press    =      -639.6664 
-Volume   =     11058.0557 
-SHAKE stats (type/ave/delta) on step 145000
-  3 0.999993 1.13608e-05
-  4 109.47 0.00133828
----------------- Step   145000 ----- CPU =    389.7413 (sec) ----------------
-TotEng   =     -3377.3848 KinEng   =       682.5519 Temp     =       314.5357 
-PotEng   =     -4059.9367 E_bond   =         3.5902 E_angle  =         3.6349 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       685.1600 
-E_coul   =     14673.6725 E_long   =    -19425.9943 Press    =     -1544.9812 
-Volume   =     10997.2975 
-SHAKE stats (type/ave/delta) on step 146000
-  3 1.00003 3.99936e-06
-  4 109.47 0.000387849
----------------- Step   146000 ----- CPU =    392.5747 (sec) ----------------
-TotEng   =     -3417.9086 KinEng   =       639.9480 Temp     =       294.9029 
-PotEng   =     -4057.8566 E_bond   =         1.6406 E_angle  =         3.0176 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       783.1812 
-E_coul   =     14581.3464 E_long   =    -19427.0424 Press    =       222.9908 
-Volume   =     10906.2472 
-SHAKE stats (type/ave/delta) on step 147000
-  3 0.999943 7.13808e-06
-  4 109.47 0.000723486
----------------- Step   147000 ----- CPU =    395.2999 (sec) ----------------
-TotEng   =     -3369.2805 KinEng   =       631.8285 Temp     =       291.1612 
-PotEng   =     -4001.1090 E_bond   =         4.0832 E_angle  =         2.4505 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       724.1684 
-E_coul   =     14693.6599 E_long   =    -19425.4709 Press    =      -680.9861 
-Volume   =     10877.2286 
-SHAKE stats (type/ave/delta) on step 148000
-  3 0.999986 8.64489e-06
-  4 109.47 0.000659253
----------------- Step   148000 ----- CPU =    397.9674 (sec) ----------------
-TotEng   =     -3355.8839 KinEng   =       621.5778 Temp     =       286.4374 
-PotEng   =     -3977.4617 E_bond   =         1.7865 E_angle  =         2.4882 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       726.6252 
-E_coul   =     14716.9642 E_long   =    -19425.3258 Press    =      -633.1282 
-Volume   =     11075.9876 
-SHAKE stats (type/ave/delta) on step 149000
-  3 1.00006 9.43381e-06
-  4 109.47 0.00100813
----------------- Step   149000 ----- CPU =    400.6890 (sec) ----------------
-TotEng   =     -3365.3115 KinEng   =       659.4356 Temp     =       303.8832 
-PotEng   =     -4024.7471 E_bond   =         2.8351 E_angle  =         1.7093 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       763.3608 
-E_coul   =     14632.5495 E_long   =    -19425.2019 Press    =       451.3653 
-Volume   =     11032.3816 
-SHAKE stats (type/ave/delta) on step 150000
-  3 1.00005 1.1656e-05
-  4 109.47 0.000834739
----------------- Step   150000 ----- CPU =    403.5256 (sec) ----------------
-TotEng   =     -3372.0613 KinEng   =       645.3979 Temp     =       297.4143 
-PotEng   =     -4017.4593 E_bond   =         1.1112 E_angle  =         3.2125 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       794.2504 
-E_coul   =     14609.1163 E_long   =    -19425.1495 Press    =      1395.1014 
-Volume   =     10554.6642 
-SHAKE stats (type/ave/delta) on step 151000
-  3 0.999986 6.55751e-06
-  4 109.47 0.000493494
----------------- Step   151000 ----- CPU =    406.2357 (sec) ----------------
-TotEng   =     -3352.3072 KinEng   =       628.6637 Temp     =       289.7028 
-PotEng   =     -3980.9709 E_bond   =         2.8524 E_angle  =         3.6022 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       698.2115 
-E_coul   =     14740.1313 E_long   =    -19425.7683 Press    =     -1271.7873 
-Volume   =     10939.5162 
-SHAKE stats (type/ave/delta) on step 152000
-  3 1.00007 4.03327e-06
-  4 109.47 0.000371356
----------------- Step   152000 ----- CPU =    409.0747 (sec) ----------------
-TotEng   =     -3423.4855 KinEng   =       655.1855 Temp     =       301.9247 
-PotEng   =     -4078.6710 E_bond   =         3.5756 E_angle  =         1.7157 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       755.4040 
-E_coul   =     14587.9164 E_long   =    -19427.2827 Press    =       241.3812 
-Volume   =     10656.9983 
-SHAKE stats (type/ave/delta) on step 153000
-  3 1.00002 4.53223e-06
-  4 109.47 0.000400022
----------------- Step   153000 ----- CPU =    411.9609 (sec) ----------------
-TotEng   =     -3381.0745 KinEng   =       614.7305 Temp     =       283.2821 
-PotEng   =     -3995.8050 E_bond   =         1.8190 E_angle  =         2.9666 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       739.1952 
-E_coul   =     14688.4997 E_long   =    -19428.2854 Press    =       247.6884 
-Volume   =     10857.3590 
-SHAKE stats (type/ave/delta) on step 154000
-  3 1.0001 6.83716e-06
-  4 109.47 0.000623559
----------------- Step   154000 ----- CPU =    414.6903 (sec) ----------------
-TotEng   =     -3361.4219 KinEng   =       650.6532 Temp     =       299.8361 
-PotEng   =     -4012.0751 E_bond   =         4.2423 E_angle  =         1.5985 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       753.5429 
-E_coul   =     14655.8870 E_long   =    -19427.3458 Press    =      -523.0040 
-Volume   =     10920.5870 
-SHAKE stats (type/ave/delta) on step 155000
-  3 0.999997 7.02946e-06
-  4 109.47 0.000596335
----------------- Step   155000 ----- CPU =    417.4456 (sec) ----------------
-TotEng   =     -3353.5890 KinEng   =       635.8673 Temp     =       293.0224 
-PotEng   =     -3989.4563 E_bond   =         2.3418 E_angle  =         3.7916 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       742.6760 
-E_coul   =     14687.0423 E_long   =    -19425.3080 Press    =      -593.6722 
-Volume   =     11114.2123 
-SHAKE stats (type/ave/delta) on step 156000
-  3 1.00011 8.89886e-06
-  4 109.47 0.000547156
----------------- Step   156000 ----- CPU =    420.0834 (sec) ----------------
-TotEng   =     -3380.2941 KinEng   =       628.7402 Temp     =       289.7381 
-PotEng   =     -4009.0344 E_bond   =         2.2767 E_angle  =         2.4149 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       705.6172 
-E_coul   =     14705.3149 E_long   =    -19424.6581 Press    =      -446.9024 
-Volume   =     10781.2952 
-SHAKE stats (type/ave/delta) on step 157000
-  3 1.00009 5.92434e-06
-  4 109.47 0.000565754
----------------- Step   157000 ----- CPU =    422.9789 (sec) ----------------
-TotEng   =     -3435.9687 KinEng   =       627.6128 Temp     =       289.2185 
-PotEng   =     -4063.5815 E_bond   =         3.0157 E_angle  =         2.6178 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       834.9417 
-E_coul   =     14522.8107 E_long   =    -19426.9673 Press    =      1013.3351 
-Volume   =     10776.0127 
-SHAKE stats (type/ave/delta) on step 158000
-  3 1.00005 4.20791e-06
-  4 109.47 0.000381158
----------------- Step   158000 ----- CPU =    425.6927 (sec) ----------------
-TotEng   =     -3379.7184 KinEng   =       648.8150 Temp     =       298.9890 
-PotEng   =     -4028.5335 E_bond   =         2.9997 E_angle  =         1.8548 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       742.2065 
-E_coul   =     14652.1738 E_long   =    -19427.7683 Press    =      -193.3698 
-Volume   =     10906.2167 
-SHAKE stats (type/ave/delta) on step 159000
-  3 0.999969 5.32216e-06
-  4 109.47 0.000562685
----------------- Step   159000 ----- CPU =    428.3532 (sec) ----------------
-TotEng   =     -3353.2309 KinEng   =       639.3670 Temp     =       294.6351 
-PotEng   =     -3992.5980 E_bond   =         0.5142 E_angle  =         2.5489 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       701.7285 
-E_coul   =     14730.3839 E_long   =    -19427.7734 Press    =      -573.8228 
-Volume   =     10628.5532 
-SHAKE stats (type/ave/delta) on step 160000
-  3 0.999968 8.31908e-06
-  4 109.47 0.000652333
----------------- Step   160000 ----- CPU =    431.0408 (sec) ----------------
-TotEng   =     -3333.4727 KinEng   =       652.6074 Temp     =       300.7366 
-PotEng   =     -3986.0801 E_bond   =         2.1708 E_angle  =         2.4117 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       685.1075 
-E_coul   =     14751.5013 E_long   =    -19427.2713 Press    =     -1179.1525 
-Volume   =     11000.6405 
-SHAKE stats (type/ave/delta) on step 161000
-  3 0.99998 4.39529e-06
-  4 109.47 0.000399309
----------------- Step   161000 ----- CPU =    433.8322 (sec) ----------------
-TotEng   =     -3339.4330 KinEng   =       655.6326 Temp     =       302.1307 
-PotEng   =     -3995.0656 E_bond   =         0.9736 E_angle  =         3.3228 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       700.9033 
-E_coul   =     14727.3481 E_long   =    -19427.6135 Press    =      -848.9278 
-Volume   =     10836.7889 
-SHAKE stats (type/ave/delta) on step 162000
-  3 0.999933 5.08337e-06
-  4 109.47 0.000350185
----------------- Step   162000 ----- CPU =    436.5806 (sec) ----------------
-TotEng   =     -3330.0537 KinEng   =       657.3796 Temp     =       302.9358 
-PotEng   =     -3987.4334 E_bond   =         1.4164 E_angle  =         4.8044 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       749.0884 
-E_coul   =     14685.2199 E_long   =    -19427.9624 Press    =        49.4572 
-Volume   =     10954.4840 
-SHAKE stats (type/ave/delta) on step 163000
-  3 1.00012 6.44118e-06
-  4 109.47 0.00074369
----------------- Step   163000 ----- CPU =    439.2983 (sec) ----------------
-TotEng   =     -3407.7679 KinEng   =       633.5134 Temp     =       291.9377 
-PotEng   =     -4041.2814 E_bond   =         2.8733 E_angle  =         1.1808 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       751.0674 
-E_coul   =     14630.0700 E_long   =    -19426.4728 Press    =       -87.2625 
-Volume   =     10873.9200 
-SHAKE stats (type/ave/delta) on step 164000
-  3 1.00003 6.48166e-06
-  4 109.47 0.000664267
----------------- Step   164000 ----- CPU =    442.0506 (sec) ----------------
-TotEng   =     -3322.0333 KinEng   =       643.9998 Temp     =       296.7701 
-PotEng   =     -3966.0332 E_bond   =         4.4898 E_angle  =         3.1618 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       753.5772 
-E_coul   =     14700.5702 E_long   =    -19427.8322 Press    =       831.6021 
-Volume   =     10866.0882 
-SHAKE stats (type/ave/delta) on step 165000
-  3 1.00001 3.93236e-06
-  4 109.47 0.000449501
----------------- Step   165000 ----- CPU =    444.7817 (sec) ----------------
-TotEng   =     -3393.6982 KinEng   =       615.0758 Temp     =       283.4412 
-PotEng   =     -4008.7739 E_bond   =         2.0709 E_angle  =         2.6416 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       761.8116 
-E_coul   =     14652.5454 E_long   =    -19427.8435 Press    =       -75.8993 
-Volume   =     10924.2612 
-SHAKE stats (type/ave/delta) on step 166000
-  3 0.999996 5.91194e-06
-  4 109.47 0.000447005
----------------- Step   166000 ----- CPU =    447.3962 (sec) ----------------
-TotEng   =     -3376.5448 KinEng   =       652.9278 Temp     =       300.8842 
-PotEng   =     -4029.4725 E_bond   =         1.8926 E_angle  =         2.6290 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       776.2323 
-E_coul   =     14617.8051 E_long   =    -19428.0316 Press    =       236.9906 
-Volume   =     10960.3582 
-SHAKE stats (type/ave/delta) on step 167000
-  3 1.00005 3.76938e-06
-  4 109.47 0.000388667
----------------- Step   167000 ----- CPU =    450.0937 (sec) ----------------
-TotEng   =     -3373.9913 KinEng   =       617.4918 Temp     =       284.5545 
-PotEng   =     -3991.4831 E_bond   =         2.7943 E_angle  =         1.8340 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       741.7605 
-E_coul   =     14686.1020 E_long   =    -19423.9738 Press    =      -425.8242 
-Volume   =     11038.8864 
-SHAKE stats (type/ave/delta) on step 168000
-  3 0.999907 4.33557e-06
-  4 109.47 0.000383069
----------------- Step   168000 ----- CPU =    452.8473 (sec) ----------------
-TotEng   =     -3363.5018 KinEng   =       665.1492 Temp     =       306.5162 
-PotEng   =     -4028.6510 E_bond   =         1.1644 E_angle  =         1.6975 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       697.5175 
-E_coul   =     14697.7860 E_long   =    -19426.8165 Press    =     -1278.9612 
-Volume   =     11131.3703 
-SHAKE stats (type/ave/delta) on step 169000
-  3 1.00002 4.97369e-06
-  4 109.47 0.000434629
----------------- Step   169000 ----- CPU =    455.5064 (sec) ----------------
-TotEng   =     -3377.9079 KinEng   =       640.5726 Temp     =       295.1907 
-PotEng   =     -4018.4805 E_bond   =         1.6589 E_angle  =         2.1580 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       776.2395 
-E_coul   =     14627.9374 E_long   =    -19426.4742 Press    =        96.6989 
-Volume   =     11077.0035 
-SHAKE stats (type/ave/delta) on step 170000
-  3 1.00001 5.78692e-06
-  4 109.47 0.000483244
----------------- Step   170000 ----- CPU =    458.1252 (sec) ----------------
-TotEng   =     -3338.2731 KinEng   =       655.8057 Temp     =       302.2105 
-PotEng   =     -3994.0788 E_bond   =         2.2357 E_angle  =         3.4107 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       788.0731 
-E_coul   =     14638.9434 E_long   =    -19426.7417 Press    =       794.4857 
-Volume   =     10794.2976 
-SHAKE stats (type/ave/delta) on step 171000
-  3 1.00006 7.07009e-06
-  4 109.47 0.000924301
----------------- Step   171000 ----- CPU =    460.7585 (sec) ----------------
-TotEng   =     -3305.8866 KinEng   =       668.3384 Temp     =       307.9858 
-PotEng   =     -3974.2250 E_bond   =         1.0807 E_angle  =         1.7646 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       679.3534 
-E_coul   =     14769.0420 E_long   =    -19425.4656 Press    =     -1276.7946 
-Volume   =     11065.7186 
-SHAKE stats (type/ave/delta) on step 172000
-  3 0.99996 3.95364e-06
-  4 109.47 0.000353638
----------------- Step   172000 ----- CPU =    463.5928 (sec) ----------------
-TotEng   =     -3363.1039 KinEng   =       643.0445 Temp     =       296.3298 
-PotEng   =     -4006.1484 E_bond   =         1.7962 E_angle  =         1.8910 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       731.5752 
-E_coul   =     14686.7726 E_long   =    -19428.1834 Press    =      -416.5240 
-Volume   =     10884.4825 
-SHAKE stats (type/ave/delta) on step 173000
-  3 1.00003 5.20024e-06
-  4 109.47 0.00056618
----------------- Step   173000 ----- CPU =    466.3750 (sec) ----------------
-TotEng   =     -3377.5190 KinEng   =       664.3098 Temp     =       306.1294 
-PotEng   =     -4041.8288 E_bond   =         0.7869 E_angle  =         1.5847 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       738.9011 
-E_coul   =     14643.2521 E_long   =    -19426.3536 Press    =      -470.3184 
-Volume   =     10829.1529 
-SHAKE stats (type/ave/delta) on step 174000
-  3 1.00007 6.17601e-06
-  4 109.47 0.000541763
----------------- Step   174000 ----- CPU =    469.1100 (sec) ----------------
-TotEng   =     -3346.4388 KinEng   =       641.7005 Temp     =       295.7104 
-PotEng   =     -3988.1393 E_bond   =         1.6157 E_angle  =         2.1959 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       717.1302 
-E_coul   =     14716.1810 E_long   =    -19425.2622 Press    =      -464.8673 
-Volume   =     10808.5186 
-SHAKE stats (type/ave/delta) on step 175000
-  3 0.999942 9.76348e-06
-  4 109.47 0.000757008
----------------- Step   175000 ----- CPU =    471.7586 (sec) ----------------
-TotEng   =     -3370.5199 KinEng   =       677.8838 Temp     =       312.3846 
-PotEng   =     -4048.4037 E_bond   =         2.2774 E_angle  =         2.0503 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       823.8302 
-E_coul   =     14551.1978 E_long   =    -19427.7595 Press    =      1720.1195 
-Volume   =     10762.0388 
-SHAKE stats (type/ave/delta) on step 176000
-  3 0.999951 4.01431e-06
-  4 109.47 0.000391613
----------------- Step   176000 ----- CPU =    474.4980 (sec) ----------------
-TotEng   =     -3395.0487 KinEng   =       623.0622 Temp     =       287.1215 
-PotEng   =     -4018.1109 E_bond   =         1.8311 E_angle  =         2.0131 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       726.9945 
-E_coul   =     14676.0988 E_long   =    -19425.0483 Press    =      -762.9634 
-Volume   =     10910.4495 
-SHAKE stats (type/ave/delta) on step 177000
-  3 0.999903 9.7641e-06
-  4 109.47 0.000997781
----------------- Step   177000 ----- CPU =    477.1504 (sec) ----------------
-TotEng   =     -3371.4552 KinEng   =       645.6403 Temp     =       297.5260 
-PotEng   =     -4017.0955 E_bond   =         0.8521 E_angle  =         2.5315 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       745.6528 
-E_coul   =     14661.5382 E_long   =    -19427.6701 Press    =      -308.1974 
-Volume   =     10901.3713 
-SHAKE stats (type/ave/delta) on step 178000
-  3 0.999953 4.56824e-06
-  4 109.47 0.00042514
----------------- Step   178000 ----- CPU =    479.7721 (sec) ----------------
-TotEng   =     -3394.7202 KinEng   =       646.5474 Temp     =       297.9440 
-PotEng   =     -4041.2676 E_bond   =         1.2497 E_angle  =         4.7739 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       803.2290 
-E_coul   =     14576.6110 E_long   =    -19427.1311 Press    =       645.5633 
-Volume   =     10896.3343 
-SHAKE stats (type/ave/delta) on step 179000
-  3 0.999988 8.43209e-06
-  4 109.47 0.000783634
----------------- Step   179000 ----- CPU =    482.5557 (sec) ----------------
-TotEng   =     -3385.4973 KinEng   =       637.8698 Temp     =       293.9452 
-PotEng   =     -4023.3671 E_bond   =         1.9331 E_angle  =         6.8388 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       729.9524 
-E_coul   =     14664.7976 E_long   =    -19426.8891 Press    =      -199.8012 
-Volume   =     10745.4131 
-SHAKE stats (type/ave/delta) on step 180000
-  3 1.00004 6.25254e-06
-  4 109.47 0.00046821
----------------- Step   180000 ----- CPU =    485.2667 (sec) ----------------
-TotEng   =     -3318.2557 KinEng   =       681.3243 Temp     =       313.9700 
-PotEng   =     -3999.5800 E_bond   =         1.7780 E_angle  =         3.7285 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       708.3044 
-E_coul   =     14710.3571 E_long   =    -19423.7481 Press    =     -1059.5256 
-Volume   =     10887.2885 
-SHAKE stats (type/ave/delta) on step 181000
-  3 0.999989 1.07809e-05
-  4 109.47 0.000895684
----------------- Step   181000 ----- CPU =    487.9355 (sec) ----------------
-TotEng   =     -3395.3454 KinEng   =       641.6428 Temp     =       295.6839 
-PotEng   =     -4036.9882 E_bond   =         2.9585 E_angle  =         3.3183 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       810.1329 
-E_coul   =     14573.5321 E_long   =    -19426.9301 Press    =      1193.7288 
-Volume   =     10729.2331 
-SHAKE stats (type/ave/delta) on step 182000
-  3 0.999946 4.13628e-06
-  4 109.47 0.000371361
----------------- Step   182000 ----- CPU =    490.5662 (sec) ----------------
-TotEng   =     -3362.4384 KinEng   =       662.3775 Temp     =       305.2389 
-PotEng   =     -4024.8159 E_bond   =         0.8555 E_angle  =         1.9308 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       795.2823 
-E_coul   =     14603.1148 E_long   =    -19425.9992 Press    =       576.1145 
-Volume   =     11039.5230 
-SHAKE stats (type/ave/delta) on step 183000
-  3 1.00002 4.27562e-06
-  4 109.47 0.000385011
----------------- Step   183000 ----- CPU =    493.4171 (sec) ----------------
-TotEng   =     -3361.5848 KinEng   =       661.6101 Temp     =       304.8853 
-PotEng   =     -4023.1949 E_bond   =         1.2650 E_angle  =         2.4729 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       772.5377 
-E_coul   =     14627.0014 E_long   =    -19426.4718 Press    =       167.6931 
-Volume   =     10934.1613 
-SHAKE stats (type/ave/delta) on step 184000
-  3 0.999963 1.30021e-05
-  4 109.47 0.000619921
----------------- Step   184000 ----- CPU =    496.2440 (sec) ----------------
-TotEng   =     -3373.6970 KinEng   =       662.9535 Temp     =       305.5043 
-PotEng   =     -4036.6505 E_bond   =         0.9444 E_angle  =         3.1732 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       759.3006 
-E_coul   =     14627.7822 E_long   =    -19427.8510 Press    =       -30.6729 
-Volume   =     10950.7104 
-SHAKE stats (type/ave/delta) on step 185000
-  3 1.00008 1.02884e-05
-  4 109.47 0.00078832
----------------- Step   185000 ----- CPU =    499.0663 (sec) ----------------
-TotEng   =     -3400.8101 KinEng   =       672.4821 Temp     =       309.8953 
-PotEng   =     -4073.2921 E_bond   =         1.3212 E_angle  =         5.0515 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       748.1626 
-E_coul   =     14599.6387 E_long   =    -19427.4661 Press    =      -550.1648 
-Volume   =     10928.4372 
-SHAKE stats (type/ave/delta) on step 186000
-  3 1.00005 4.15971e-06
-  4 109.47 0.000391538
----------------- Step   186000 ----- CPU =    501.8157 (sec) ----------------
-TotEng   =     -3304.2598 KinEng   =       694.8653 Temp     =       320.2100 
-PotEng   =     -3999.1251 E_bond   =         2.8176 E_angle  =         4.9018 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       713.5250 
-E_coul   =     14708.6943 E_long   =    -19429.0638 Press    =      -989.7250 
-Volume   =     11094.2122 
-SHAKE stats (type/ave/delta) on step 187000
-  3 0.999969 7.64152e-06
-  4 109.47 0.000895323
----------------- Step   187000 ----- CPU =    504.4631 (sec) ----------------
-TotEng   =     -3377.1133 KinEng   =       638.6116 Temp     =       294.2870 
-PotEng   =     -4015.7250 E_bond   =         0.5813 E_angle  =         2.4812 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       806.1515 
-E_coul   =     14600.8631 E_long   =    -19425.8019 Press    =      1135.0901 
-Volume   =     10889.9822 
-SHAKE stats (type/ave/delta) on step 188000
-  3 1.00001 3.78017e-06
-  4 109.47 0.000389119
----------------- Step   188000 ----- CPU =    507.1283 (sec) ----------------
-TotEng   =     -3329.9609 KinEng   =       637.2683 Temp     =       293.6680 
-PotEng   =     -3967.2293 E_bond   =         1.4967 E_angle  =         3.4782 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       703.7843 
-E_coul   =     14752.1647 E_long   =    -19428.1531 Press    =      -768.3641 
-Volume   =     10940.3950 
-SHAKE stats (type/ave/delta) on step 189000
-  3 1.00005 4.92592e-06
-  4 109.47 0.000540343
----------------- Step   189000 ----- CPU =    509.8728 (sec) ----------------
-TotEng   =     -3398.6350 KinEng   =       650.3591 Temp     =       299.7005 
-PotEng   =     -4048.9941 E_bond   =         1.0676 E_angle  =         3.1053 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       742.9586 
-E_coul   =     14631.6659 E_long   =    -19427.7915 Press    =      -359.2644 
-Volume   =     10835.7133 
-SHAKE stats (type/ave/delta) on step 190000
-  3 0.999941 8.63307e-06
-  4 109.47 0.000723237
----------------- Step   190000 ----- CPU =    512.8169 (sec) ----------------
-TotEng   =     -3323.7825 KinEng   =       663.4108 Temp     =       305.7151 
-PotEng   =     -3987.1933 E_bond   =         0.7659 E_angle  =         3.6121 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       729.4548 
-E_coul   =     14705.4457 E_long   =    -19426.4718 Press    =      -238.9480 
-Volume   =     10940.7827 
-SHAKE stats (type/ave/delta) on step 191000
-  3 1.0001 6.34281e-06
-  4 109.47 0.0005577
----------------- Step   191000 ----- CPU =    515.5991 (sec) ----------------
-TotEng   =     -3292.7114 KinEng   =       678.8620 Temp     =       312.8354 
-PotEng   =     -3971.5734 E_bond   =         0.7536 E_angle  =         3.4007 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       775.8073 
-E_coul   =     14672.2922 E_long   =    -19423.8273 Press    =      1114.6258 
-Volume   =     10874.2814 
-SHAKE stats (type/ave/delta) on step 192000
-  3 1.00003 9.00344e-06
-  4 109.47 0.000940941
----------------- Step   192000 ----- CPU =    518.3152 (sec) ----------------
-TotEng   =     -3359.5226 KinEng   =       639.9688 Temp     =       294.9125 
-PotEng   =     -3999.4914 E_bond   =         0.8429 E_angle  =         1.4763 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       731.4395 
-E_coul   =     14693.7052 E_long   =    -19426.9554 Press    =         0.4193 
-Volume   =     10792.0098 
-SHAKE stats (type/ave/delta) on step 193000
-  3 1.00003 5.84508e-06
-  4 109.47 0.000487443
----------------- Step   193000 ----- CPU =    521.0519 (sec) ----------------
-TotEng   =     -3335.6671 KinEng   =       655.4853 Temp     =       302.0628 
-PotEng   =     -3991.1524 E_bond   =         1.6197 E_angle  =         3.1920 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       710.0264 
-E_coul   =     14718.5664 E_long   =    -19424.5569 Press    =      -323.3913 
-Volume   =     10622.8631 
-SHAKE stats (type/ave/delta) on step 194000
-  3 0.999898 6.38948e-06
-  4 109.47 0.000460639
----------------- Step   194000 ----- CPU =    523.9655 (sec) ----------------
-TotEng   =     -3467.5316 KinEng   =       557.2290 Temp     =       256.7840 
-PotEng   =     -4024.7605 E_bond   =         0.8470 E_angle  =         2.0453 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       747.9009 
-E_coul   =     14651.3202 E_long   =    -19426.8740 Press    =      -278.8491 
-Volume   =     10844.3333 
-SHAKE stats (type/ave/delta) on step 195000
-  3 1.00001 5.14763e-06
-  4 109.47 0.000432533
----------------- Step   195000 ----- CPU =    526.6089 (sec) ----------------
-TotEng   =     -3349.7858 KinEng   =       636.5689 Temp     =       293.3457 
-PotEng   =     -3986.3547 E_bond   =         1.2910 E_angle  =         4.0809 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       739.2242 
-E_coul   =     14696.7134 E_long   =    -19427.6641 Press    =       132.4606 
-Volume   =     10893.4614 
-SHAKE stats (type/ave/delta) on step 196000
-  3 0.999987 9.26386e-06
-  4 109.47 0.000718391
----------------- Step   196000 ----- CPU =    529.2163 (sec) ----------------
-TotEng   =     -3352.7923 KinEng   =       632.6947 Temp     =       291.5604 
-PotEng   =     -3985.4870 E_bond   =         0.5873 E_angle  =         2.5906 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       752.6760 
-E_coul   =     14685.9011 E_long   =    -19427.2419 Press    =        21.1804 
-Volume   =     10946.9854 
-SHAKE stats (type/ave/delta) on step 197000
-  3 0.99992 5.6474e-06
-  4 109.47 0.000400746
----------------- Step   197000 ----- CPU =    531.9337 (sec) ----------------
-TotEng   =     -3356.0615 KinEng   =       654.6109 Temp     =       301.6599 
-PotEng   =     -4010.6724 E_bond   =         0.6776 E_angle  =         1.8038 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       763.0352 
-E_coul   =     14649.5723 E_long   =    -19425.7613 Press    =        26.9283 
-Volume   =     11004.7911 
-SHAKE stats (type/ave/delta) on step 198000
-  3 1.00002 8.12787e-06
-  4 109.47 0.000744766
----------------- Step   198000 ----- CPU =    534.8083 (sec) ----------------
-TotEng   =     -3397.4897 KinEng   =       615.2893 Temp     =       283.5396 
-PotEng   =     -4012.7790 E_bond   =         2.0124 E_angle  =         1.9538 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       656.9756 
-E_coul   =     14752.8215 E_long   =    -19426.5423 Press    =     -1977.0952 
-Volume   =     11078.4787 
-SHAKE stats (type/ave/delta) on step 199000
-  3 0.999807 3.98721e-06
-  4 109.47 0.000373936
----------------- Step   199000 ----- CPU =    537.7964 (sec) ----------------
-TotEng   =     -3338.5502 KinEng   =       659.1323 Temp     =       303.7435 
-PotEng   =     -3997.6826 E_bond   =         0.9539 E_angle  =         1.9277 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       734.5096 
-E_coul   =     14690.5325 E_long   =    -19425.6062 Press    =      -301.3000 
-Volume   =     10886.7714 
-SHAKE stats (type/ave/delta) on step 200000
-  3 0.999994 9.54421e-06
-  4 109.47 0.000541993
----------------- Step   200000 ----- CPU =    540.4938 (sec) ----------------
-TotEng   =     -3366.0956 KinEng   =       646.8846 Temp     =       298.0994 
-PotEng   =     -4012.9802 E_bond   =         1.8631 E_angle  =         2.5485 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       767.4461 
-E_coul   =     14640.0005 E_long   =    -19424.8384 Press    =        -3.7527 
-Volume   =     10904.1071 
-SHAKE stats (type/ave/delta) on step 201000
-  3 0.999951 1.33726e-05
-  4 109.47 0.000999427
----------------- Step   201000 ----- CPU =    543.1468 (sec) ----------------
-TotEng   =     -3368.9233 KinEng   =       661.5114 Temp     =       304.8398 
-PotEng   =     -4030.4347 E_bond   =         0.7795 E_angle  =         3.3963 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       764.2235 
-E_coul   =     14628.6809 E_long   =    -19427.5149 Press    =       608.9258 
-Volume   =     10714.4376 
-SHAKE stats (type/ave/delta) on step 202000
-  3 1.00003 4.49564e-06
-  4 109.47 0.000389906
----------------- Step   202000 ----- CPU =    545.8564 (sec) ----------------
-TotEng   =     -3443.4993 KinEng   =       650.1136 Temp     =       299.5874 
-PotEng   =     -4093.6129 E_bond   =         0.9766 E_angle  =         5.1590 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       741.4639 
-E_coul   =     14586.7047 E_long   =    -19427.9171 Press    =      -343.3081 
-Volume   =     10622.8927 
-SHAKE stats (type/ave/delta) on step 203000
-  3 0.999959 7.86816e-06
-  4 109.47 0.00059428
----------------- Step   203000 ----- CPU =    548.6608 (sec) ----------------
-TotEng   =     -3409.4996 KinEng   =       630.7867 Temp     =       290.6811 
-PotEng   =     -4040.2862 E_bond   =         1.5974 E_angle  =         2.7746 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       737.5248 
-E_coul   =     14646.1462 E_long   =    -19428.3292 Press    =      -493.8111 
-Volume   =     10835.2578 
-SHAKE stats (type/ave/delta) on step 204000
-  3 0.999925 7.38437e-06
-  4 109.47 0.00073607
----------------- Step   204000 ----- CPU =    551.2892 (sec) ----------------
-TotEng   =     -3424.1147 KinEng   =       615.4201 Temp     =       283.5999 
-PotEng   =     -4039.5349 E_bond   =         1.3004 E_angle  =         4.5981 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       723.2089 
-E_coul   =     14659.7998 E_long   =    -19428.4421 Press    =      -876.0502 
-Volume   =     10725.0829 
-SHAKE stats (type/ave/delta) on step 205000
-  3 0.999992 7.097e-06
-  4 109.47 0.00084949
----------------- Step   205000 ----- CPU =    553.9771 (sec) ----------------
-TotEng   =     -3394.2938 KinEng   =       662.0040 Temp     =       305.0668 
-PotEng   =     -4056.2978 E_bond   =         1.8025 E_angle  =         1.3935 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       731.1839 
-E_coul   =     14637.6110 E_long   =    -19428.2887 Press    =      -585.7493 
-Volume   =     10630.9755 
-SHAKE stats (type/ave/delta) on step 206000
-  3 1.00003 6.01205e-06
-  4 109.47 0.000548425
----------------- Step   206000 ----- CPU =    556.6323 (sec) ----------------
-TotEng   =     -3349.5518 KinEng   =       646.4560 Temp     =       297.9019 
-PotEng   =     -3996.0078 E_bond   =         1.8935 E_angle  =         3.5169 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       727.2516 
-E_coul   =     14698.9180 E_long   =    -19427.5878 Press    =      -372.1601 
-Volume   =     10926.7190 
-SHAKE stats (type/ave/delta) on step 207000
-  3 0.999847 1.33402e-05
-  4 109.47 0.000851291
----------------- Step   207000 ----- CPU =    559.3707 (sec) ----------------
-TotEng   =     -3361.2665 KinEng   =       636.1808 Temp     =       293.1669 
-PotEng   =     -3997.4472 E_bond   =         1.5496 E_angle  =         2.6414 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       682.0005 
-E_coul   =     14743.6321 E_long   =    -19427.2709 Press    =     -1096.3571 
-Volume   =     10993.7358 
-SHAKE stats (type/ave/delta) on step 208000
-  3 1.00007 1.44102e-05
-  4 109.47 0.000867543
----------------- Step   208000 ----- CPU =    562.2061 (sec) ----------------
-TotEng   =     -3367.0955 KinEng   =       656.6634 Temp     =       302.6057 
-PotEng   =     -4023.7588 E_bond   =         3.6895 E_angle  =         1.3685 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       772.1320 
-E_coul   =     14625.8529 E_long   =    -19426.8018 Press    =      -159.2503 
-Volume   =     10922.3491 
-SHAKE stats (type/ave/delta) on step 209000
-  3 0.999943 1.33272e-05
-  4 109.47 0.00109738
----------------- Step   209000 ----- CPU =    564.9277 (sec) ----------------
-TotEng   =     -3414.4782 KinEng   =       629.2757 Temp     =       289.9848 
-PotEng   =     -4043.7539 E_bond   =         1.3374 E_angle  =         1.2171 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       811.2434 
-E_coul   =     14569.3449 E_long   =    -19426.8966 Press    =       785.7417 
-Volume   =     10866.9167 
-SHAKE stats (type/ave/delta) on step 210000
-  3 1.00003 3.63631e-06
-  4 109.47 0.0003615
----------------- Step   210000 ----- CPU =    567.7708 (sec) ----------------
-TotEng   =     -3381.2057 KinEng   =       614.3647 Temp     =       283.1135 
-PotEng   =     -3995.5704 E_bond   =         2.8346 E_angle  =         2.3873 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       776.3269 
-E_coul   =     14650.0700 E_long   =    -19427.1892 Press    =      1030.6124 
-Volume   =     10769.1034 
-SHAKE stats (type/ave/delta) on step 211000
-  3 1.00001 7.43308e-06
-  4 109.47 0.000676594
----------------- Step   211000 ----- CPU =    570.5327 (sec) ----------------
-TotEng   =     -3331.9003 KinEng   =       650.1623 Temp     =       299.6099 
-PotEng   =     -3982.0626 E_bond   =         0.3667 E_angle  =         2.5070 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       756.8321 
-E_coul   =     14684.3200 E_long   =    -19426.0884 Press    =       770.3359 
-Volume   =     10820.9270 
-SHAKE stats (type/ave/delta) on step 212000
-  3 1.00003 1.06166e-05
-  4 109.47 0.000991599
----------------- Step   212000 ----- CPU =    573.2611 (sec) ----------------
-TotEng   =     -3393.0383 KinEng   =       645.1249 Temp     =       297.2885 
-PotEng   =     -4038.1632 E_bond   =         1.4358 E_angle  =         1.7602 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       719.6881 
-E_coul   =     14666.0179 E_long   =    -19427.0653 Press    =     -1017.9279 
-Volume   =     10854.2166 
-SHAKE stats (type/ave/delta) on step 213000
-  3 1.00001 6.21906e-06
-  4 109.47 0.000533774
----------------- Step   213000 ----- CPU =    575.9615 (sec) ----------------
-TotEng   =     -3369.7226 KinEng   =       630.0069 Temp     =       290.3218 
-PotEng   =     -3999.7296 E_bond   =         0.7624 E_angle  =         2.5867 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       753.8231 
-E_coul   =     14667.9781 E_long   =    -19424.8799 Press    =      -252.2961 
-Volume   =     11070.9256 
-SHAKE stats (type/ave/delta) on step 214000
-  3 0.999993 1.1772e-05
-  4 109.47 0.00163512
----------------- Step   214000 ----- CPU =    578.8660 (sec) ----------------
-TotEng   =     -3351.2657 KinEng   =       642.4596 Temp     =       296.0603 
-PotEng   =     -3993.7253 E_bond   =         1.1600 E_angle  =         1.8512 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       730.3094 
-E_coul   =     14699.2967 E_long   =    -19426.3426 Press    =      -215.5376 
-Volume   =     10897.4310 
-SHAKE stats (type/ave/delta) on step 215000
-  3 0.999996 8.36558e-06
-  4 109.47 0.000765539
----------------- Step   215000 ----- CPU =    581.6032 (sec) ----------------
-TotEng   =     -3354.8849 KinEng   =       662.2467 Temp     =       305.1786 
-PotEng   =     -4017.1316 E_bond   =         1.1817 E_angle  =         3.8131 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       751.9415 
-E_coul   =     14651.9236 E_long   =    -19425.9915 Press    =      -301.6290 
-Volume   =     10880.4223 
-SHAKE stats (type/ave/delta) on step 216000
-  3 1.00003 5.31198e-06
-  4 109.47 0.000496187
----------------- Step   216000 ----- CPU =    584.3436 (sec) ----------------
-TotEng   =     -3373.7266 KinEng   =       644.0618 Temp     =       296.7986 
-PotEng   =     -4017.7884 E_bond   =         1.5112 E_angle  =         3.1627 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       757.5634 
-E_coul   =     14644.2855 E_long   =    -19424.3112 Press    =       209.4297 
-Volume   =     10816.0032 
-SHAKE stats (type/ave/delta) on step 217000
-  3 0.99984 9.87504e-06
-  4 109.47 0.00102651
----------------- Step   217000 ----- CPU =    587.1232 (sec) ----------------
-TotEng   =     -3324.8052 KinEng   =       654.8627 Temp     =       301.7759 
-PotEng   =     -3979.6679 E_bond   =         1.1373 E_angle  =         4.6067 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       842.9644 
-E_coul   =     14598.0826 E_long   =    -19426.4588 Press    =      2703.2937 
-Volume   =     10702.6896 
-SHAKE stats (type/ave/delta) on step 218000
-  3 1.00003 4.74129e-06
-  4 109.47 0.00046599
----------------- Step   218000 ----- CPU =    589.7623 (sec) ----------------
-TotEng   =     -3371.4223 KinEng   =       632.0872 Temp     =       291.2804 
-PotEng   =     -4003.5096 E_bond   =         1.0623 E_angle  =         5.0474 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       765.7796 
-E_coul   =     14652.2220 E_long   =    -19427.6209 Press    =       204.8265 
-Volume   =     10931.8933 
-SHAKE stats (type/ave/delta) on step 219000
-  3 0.999906 9.03016e-06
-  4 109.47 0.000667815
----------------- Step   219000 ----- CPU =    592.4239 (sec) ----------------
-TotEng   =     -3403.7951 KinEng   =       648.4606 Temp     =       298.8257 
-PotEng   =     -4052.2557 E_bond   =         0.8577 E_angle  =         2.7519 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       782.2052 
-E_coul   =     14590.2482 E_long   =    -19428.3187 Press    =       310.2460 
-Volume   =     10772.9259 
-SHAKE stats (type/ave/delta) on step 220000
-  3 1.00006 7.30376e-06
-  4 109.47 0.000624338
----------------- Step   220000 ----- CPU =    595.0613 (sec) ----------------
-TotEng   =     -3370.2480 KinEng   =       666.2517 Temp     =       307.0242 
-PotEng   =     -4036.4997 E_bond   =         0.9092 E_angle  =         1.0214 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       778.6693 
-E_coul   =     14609.1174 E_long   =    -19426.2168 Press    =       405.9016 
-Volume   =     10894.9742 
-SHAKE stats (type/ave/delta) on step 221000
-  3 1.00005 9.51638e-06
-  4 109.47 0.000847344
----------------- Step   221000 ----- CPU =    597.7877 (sec) ----------------
-TotEng   =     -3403.7562 KinEng   =       671.8876 Temp     =       309.6214 
-PotEng   =     -4075.6437 E_bond   =         1.5382 E_angle  =         2.9751 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       807.6733 
-E_coul   =     14540.1278 E_long   =    -19427.9582 Press    =      1359.1470 
-Volume   =     10543.2779 
-SHAKE stats (type/ave/delta) on step 222000
-  3 0.999843 4.09408e-06
-  4 109.47 0.000349162
----------------- Step   222000 ----- CPU =    600.5791 (sec) ----------------
-TotEng   =     -3383.6610 KinEng   =       667.5651 Temp     =       307.6295 
-PotEng   =     -4051.2261 E_bond   =         1.8869 E_angle  =         4.6045 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       785.9124 
-E_coul   =     14583.2971 E_long   =    -19426.9271 Press    =       397.3073 
-Volume   =     10764.3240 
-SHAKE stats (type/ave/delta) on step 223000
-  3 1.00001 3.93261e-06
-  4 109.47 0.000375061
----------------- Step   223000 ----- CPU =    603.3962 (sec) ----------------
-TotEng   =     -3347.3246 KinEng   =       680.2718 Temp     =       313.4850 
-PotEng   =     -4027.5964 E_bond   =         0.6419 E_angle  =         2.1467 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       760.9273 
-E_coul   =     14636.8875 E_long   =    -19428.1997 Press    =       -13.6632 
-Volume   =     11019.0705 
-SHAKE stats (type/ave/delta) on step 224000
-  3 1.00001 4.66176e-06
-  4 109.47 0.000407234
----------------- Step   224000 ----- CPU =    606.0671 (sec) ----------------
-TotEng   =     -3402.3329 KinEng   =       680.7074 Temp     =       313.6857 
-PotEng   =     -4083.0403 E_bond   =         0.5295 E_angle  =         4.2806 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       767.7047 
-E_coul   =     14572.1115 E_long   =    -19427.6667 Press    =        13.4014 
-Volume   =     10789.6953 
-SHAKE stats (type/ave/delta) on step 225000
-  3 1.00006 1.04466e-05
-  4 109.47 0.000837108
----------------- Step   225000 ----- CPU =    609.0698 (sec) ----------------
-TotEng   =     -3391.5562 KinEng   =       646.7169 Temp     =       298.0221 
-PotEng   =     -4038.2730 E_bond   =         1.7158 E_angle  =         3.0845 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       740.9637 
-E_coul   =     14643.0947 E_long   =    -19427.1318 Press    =      -225.7480 
-Volume   =     10782.3404 
-SHAKE stats (type/ave/delta) on step 226000
-  3 0.999952 4.17415e-06
-  4 109.47 0.000382345
----------------- Step   226000 ----- CPU =    611.9278 (sec) ----------------
-TotEng   =     -3395.8147 KinEng   =       643.0231 Temp     =       296.3199 
-PotEng   =     -4038.8377 E_bond   =         0.7043 E_angle  =         3.5536 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       767.6632 
-E_coul   =     14615.8773 E_long   =    -19426.6361 Press    =        24.6034 
-Volume   =     10809.6725 
-SHAKE stats (type/ave/delta) on step 227000
-  3 1.00011 8.77477e-06
-  4 109.47 0.000753023
----------------- Step   227000 ----- CPU =    614.7285 (sec) ----------------
-TotEng   =     -3395.8953 KinEng   =       638.9537 Temp     =       294.4447 
-PotEng   =     -4034.8489 E_bond   =         1.4084 E_angle  =         3.6635 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       784.6324 
-E_coul   =     14602.5304 E_long   =    -19427.0837 Press    =       930.0247 
-Volume   =     10681.7710 
-SHAKE stats (type/ave/delta) on step 228000
-  3 0.999905 8.90411e-06
-  4 109.47 0.000774787
----------------- Step   228000 ----- CPU =    617.5936 (sec) ----------------
-TotEng   =     -3333.5844 KinEng   =       665.8668 Temp     =       306.8468 
-PotEng   =     -3999.4511 E_bond   =         1.3408 E_angle  =         3.1416 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       831.3227 
-E_coul   =     14587.5021 E_long   =    -19422.7582 Press    =      1335.2548 
-Volume   =     11085.4103 
-SHAKE stats (type/ave/delta) on step 229000
-  3 0.999967 1.26747e-05
-  4 109.47 0.0011803
----------------- Step   229000 ----- CPU =    620.3074 (sec) ----------------
-TotEng   =     -3362.2025 KinEng   =       684.3018 Temp     =       315.3421 
-PotEng   =     -4046.5043 E_bond   =         1.1332 E_angle  =         2.8806 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       759.6030 
-E_coul   =     14615.6712 E_long   =    -19425.7923 Press    =      -114.0868 
-Volume   =     10991.6672 
-SHAKE stats (type/ave/delta) on step 230000
-  3 0.999961 3.99352e-06
-  4 109.47 0.000412484
----------------- Step   230000 ----- CPU =    623.5998 (sec) ----------------
-TotEng   =     -3359.2356 KinEng   =       656.3024 Temp     =       302.4394 
-PotEng   =     -4015.5381 E_bond   =         1.3308 E_angle  =         2.7992 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       704.9369 
-E_coul   =     14700.2687 E_long   =    -19424.8736 Press    =      -686.9493 
-Volume   =     10771.6596 
-SHAKE stats (type/ave/delta) on step 231000
-  3 0.999962 4.2784e-06
-  4 109.47 0.000369278
----------------- Step   231000 ----- CPU =    626.2872 (sec) ----------------
-TotEng   =     -3385.9546 KinEng   =       627.6425 Temp     =       289.2322 
-PotEng   =     -4013.5971 E_bond   =         0.6478 E_angle  =         3.2915 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       787.7114 
-E_coul   =     14621.2724 E_long   =    -19426.5202 Press    =       565.7923 
-Volume   =     10947.6338 
-SHAKE stats (type/ave/delta) on step 232000
-  3 1.00012 4.73727e-06
-  4 109.47 0.000416266
----------------- Step   232000 ----- CPU =    629.0519 (sec) ----------------
-TotEng   =     -3377.8932 KinEng   =       625.1439 Temp     =       288.0808 
-PotEng   =     -4003.0371 E_bond   =         0.6192 E_angle  =         1.0236 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       769.6117 
-E_coul   =     14650.5997 E_long   =    -19424.8912 Press    =       -11.9129 
-Volume   =     11070.7524 
-SHAKE stats (type/ave/delta) on step 233000
-  3 0.999967 4.87484e-06
-  4 109.47 0.00038997
----------------- Step   233000 ----- CPU =    631.7849 (sec) ----------------
-TotEng   =     -3425.0898 KinEng   =       639.8838 Temp     =       294.8733 
-PotEng   =     -4064.9736 E_bond   =         0.9353 E_angle  =         3.3411 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       768.7515 
-E_coul   =     14587.8775 E_long   =    -19425.8789 Press    =        39.6431 
-Volume   =     10821.8793 
-SHAKE stats (type/ave/delta) on step 234000
-  3 1.00005 5.28686e-06
-  4 109.47 0.000475324
----------------- Step   234000 ----- CPU =    634.4168 (sec) ----------------
-TotEng   =     -3373.6855 KinEng   =       625.4050 Temp     =       288.2011 
-PotEng   =     -3999.0905 E_bond   =         1.0899 E_angle  =         1.4269 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       794.2401 
-E_coul   =     14631.1118 E_long   =    -19426.9592 Press    =      1149.0739 
-Volume   =     10804.1944 
-SHAKE stats (type/ave/delta) on step 235000
-  3 0.999966 7.29888e-06
-  4 109.47 0.000485603
----------------- Step   235000 ----- CPU =    637.0345 (sec) ----------------
-TotEng   =     -3325.7973 KinEng   =       655.5924 Temp     =       302.1122 
-PotEng   =     -3981.3897 E_bond   =         2.0498 E_angle  =         1.0318 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       743.5932 
-E_coul   =     14699.5503 E_long   =    -19427.6147 Press    =      -138.3251 
-Volume   =     11143.9136 
-SHAKE stats (type/ave/delta) on step 236000
-  3 0.999979 9.51172e-06
-  4 109.47 0.000723987
----------------- Step   236000 ----- CPU =    639.6130 (sec) ----------------
-TotEng   =     -3403.6208 KinEng   =       618.5943 Temp     =       285.0626 
-PotEng   =     -4022.2151 E_bond   =         1.3360 E_angle  =         1.1449 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       727.4653 
-E_coul   =     14675.6756 E_long   =    -19427.8369 Press    =     -1138.0666 
-Volume   =     11062.9726 
-SHAKE stats (type/ave/delta) on step 237000
-  3 1.00007 8.69988e-06
-  4 109.47 0.00088256
----------------- Step   237000 ----- CPU =    642.2578 (sec) ----------------
-TotEng   =     -3363.4214 KinEng   =       649.3559 Temp     =       299.2382 
-PotEng   =     -4012.7772 E_bond   =         1.2719 E_angle  =         1.4809 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       794.7095 
-E_coul   =     14618.1179 E_long   =    -19428.3575 Press    =       996.6203 
-Volume   =     10809.8878 
-SHAKE stats (type/ave/delta) on step 238000
-  3 0.999901 4.70201e-06
-  4 109.47 0.000375765
----------------- Step   238000 ----- CPU =    645.0910 (sec) ----------------
-TotEng   =     -3373.9897 KinEng   =       648.1494 Temp     =       298.6823 
-PotEng   =     -4022.1391 E_bond   =         2.4063 E_angle  =         2.5824 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       780.2132 
-E_coul   =     14615.1225 E_long   =    -19422.4634 Press    =      1120.6730 
-Volume   =     10547.5020 
-SHAKE stats (type/ave/delta) on step 239000
-  3 1.00006 1.11535e-05
-  4 109.47 0.000845303
----------------- Step   239000 ----- CPU =    647.9419 (sec) ----------------
-TotEng   =     -3328.8525 KinEng   =       686.2229 Temp     =       316.2274 
-PotEng   =     -4015.0754 E_bond   =         1.7783 E_angle  =         4.0686 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       780.4121 
-E_coul   =     14628.8669 E_long   =    -19430.2013 Press    =       828.3550 
-Volume   =     10779.7459 
-SHAKE stats (type/ave/delta) on step 240000
-  3 1.00007 3.78116e-06
-  4 109.47 0.000449532
----------------- Step   240000 ----- CPU =    650.6961 (sec) ----------------
-TotEng   =     -3371.9297 KinEng   =       637.8791 Temp     =       293.9495 
-PotEng   =     -4009.8087 E_bond   =         1.7077 E_angle  =         4.2203 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       799.0544 
-E_coul   =     14611.2941 E_long   =    -19426.0851 Press    =       945.1791 
-Volume   =     10924.2112 
-SHAKE stats (type/ave/delta) on step 241000
-  3 1.00006 3.80401e-06
-  4 109.47 0.000352264
----------------- Step   241000 ----- CPU =    653.5250 (sec) ----------------
-TotEng   =     -3328.3111 KinEng   =       651.4269 Temp     =       300.1926 
-PotEng   =     -3979.7379 E_bond   =         1.2272 E_angle  =         3.1704 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       726.1255 
-E_coul   =     14716.9590 E_long   =    -19427.2201 Press    =        31.9938 
-Volume   =     10694.2113 
-SHAKE stats (type/ave/delta) on step 242000
-  3 1.00011 4.65265e-06
-  4 109.47 0.000392112
----------------- Step   242000 ----- CPU =    656.2000 (sec) ----------------
-TotEng   =     -3320.3147 KinEng   =       693.3734 Temp     =       319.5225 
-PotEng   =     -4013.6881 E_bond   =         1.4017 E_angle  =         2.4364 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       777.0356 
-E_coul   =     14631.4246 E_long   =    -19425.9865 Press    =       761.4762 
-Volume   =     10819.7346 
-SHAKE stats (type/ave/delta) on step 243000
-  3 1.00006 5.97252e-06
-  4 109.47 0.000659904
----------------- Step   243000 ----- CPU =    658.7531 (sec) ----------------
-TotEng   =     -3354.5677 KinEng   =       628.1754 Temp     =       289.4778 
-PotEng   =     -3982.7432 E_bond   =         0.8621 E_angle  =         4.1451 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       752.3308 
-E_coul   =     14683.6988 E_long   =    -19423.7800 Press    =      -120.1142 
-Volume   =     11159.4695 
-SHAKE stats (type/ave/delta) on step 244000
-  3 0.999987 5.06872e-06
-  4 109.47 0.000415528
----------------- Step   244000 ----- CPU =    661.3377 (sec) ----------------
-TotEng   =     -3421.0753 KinEng   =       636.5442 Temp     =       293.3343 
-PotEng   =     -4057.6196 E_bond   =         0.7231 E_angle  =         1.9948 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       752.8503 
-E_coul   =     14613.7036 E_long   =    -19426.8914 Press    =      -344.6954 
-Volume   =     10828.7424 
-SHAKE stats (type/ave/delta) on step 245000
-  3 1.00008 4.05063e-06
-  4 109.47 0.000375159
----------------- Step   245000 ----- CPU =    664.0445 (sec) ----------------
-TotEng   =     -3395.7367 KinEng   =       649.5213 Temp     =       299.3145 
-PotEng   =     -4045.2580 E_bond   =         2.3603 E_angle  =         1.4005 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       741.5757 
-E_coul   =     14636.8214 E_long   =    -19427.4159 Press    =      -162.6511 
-Volume   =     10757.3779 
-SHAKE stats (type/ave/delta) on step 246000
-  3 1.00009 6.15693e-06
-  4 109.47 0.000549706
----------------- Step   246000 ----- CPU =    666.7243 (sec) ----------------
-TotEng   =     -3411.2907 KinEng   =       663.3152 Temp     =       305.6710 
-PotEng   =     -4074.6059 E_bond   =         0.8129 E_angle  =         3.5368 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       758.8968 
-E_coul   =     14588.5238 E_long   =    -19426.3762 Press    =      -316.7598 
-Volume   =     10998.9197 
-SHAKE stats (type/ave/delta) on step 247000
-  3 0.999969 5.94974e-06
-  4 109.47 0.000521649
----------------- Step   247000 ----- CPU =    669.5734 (sec) ----------------
-TotEng   =     -3358.8582 KinEng   =       661.3619 Temp     =       304.7709 
-PotEng   =     -4020.2201 E_bond   =         1.2060 E_angle  =         2.8204 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       767.2376 
-E_coul   =     14637.8322 E_long   =    -19429.3162 Press    =       655.2203 
-Volume   =     10742.1480 
-SHAKE stats (type/ave/delta) on step 248000
-  3 1.00006 4.90033e-06
-  4 109.47 0.00037534
----------------- Step   248000 ----- CPU =    672.2386 (sec) ----------------
-TotEng   =     -3365.9063 KinEng   =       645.1859 Temp     =       297.3166 
-PotEng   =     -4011.0923 E_bond   =         1.6391 E_angle  =         1.8713 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       801.3799 
-E_coul   =     14611.5478 E_long   =    -19427.5304 Press    =       394.0852 
-Volume   =     11015.1074 
-SHAKE stats (type/ave/delta) on step 249000
-  3 0.999946 5.52015e-06
-  4 109.47 0.00043885
----------------- Step   249000 ----- CPU =    674.9025 (sec) ----------------
-TotEng   =     -3398.4543 KinEng   =       655.0277 Temp     =       301.8520 
-PotEng   =     -4053.4821 E_bond   =         1.2995 E_angle  =         1.9102 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       760.4433 
-E_coul   =     14607.2983 E_long   =    -19424.4334 Press    =      -170.3263 
-Volume   =     10943.4885 
-SHAKE stats (type/ave/delta) on step 250000
-  3 0.999976 3.59962e-06
-  4 109.47 0.000395457
----------------- Step   250000 ----- CPU =    677.5469 (sec) ----------------
-TotEng   =     -3342.1108 KinEng   =       665.3492 Temp     =       306.6083 
-PotEng   =     -4007.4600 E_bond   =         0.9431 E_angle  =         4.0694 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       741.8971 
-E_coul   =     14672.9141 E_long   =    -19427.2837 Press    =      -226.9969 
-Volume   =     11039.8533 
-SHAKE stats (type/ave/delta) on step 251000
-  3 1.0001 4.18849e-06
-  4 109.47 0.000443205
----------------- Step   251000 ----- CPU =    680.2892 (sec) ----------------
-TotEng   =     -3460.7478 KinEng   =       640.9960 Temp     =       295.3858 
-PotEng   =     -4101.7438 E_bond   =         2.1353 E_angle  =         2.2473 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       804.0647 
-E_coul   =     14516.6231 E_long   =    -19426.8142 Press    =        40.6854 
-Volume   =     10911.5297 
-SHAKE stats (type/ave/delta) on step 252000
-  3 0.999947 4.85649e-06
-  4 109.47 0.000436665
----------------- Step   252000 ----- CPU =    682.9305 (sec) ----------------
-TotEng   =     -3363.1812 KinEng   =       651.3235 Temp     =       300.1450 
-PotEng   =     -4014.5047 E_bond   =         2.8936 E_angle  =         2.7217 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       834.0030 
-E_coul   =     14573.3835 E_long   =    -19427.5065 Press    =      1412.7064 
-Volume   =     10845.5789 
-SHAKE stats (type/ave/delta) on step 253000
-  3 1.0002 1.25736e-05
-  4 109.47 0.00119587
----------------- Step   253000 ----- CPU =    685.6908 (sec) ----------------
-TotEng   =     -3345.2620 KinEng   =       674.2705 Temp     =       310.7195 
-PotEng   =     -4019.5325 E_bond   =         1.6787 E_angle  =         2.6272 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       720.6505 
-E_coul   =     14680.6193 E_long   =    -19425.1082 Press    =      -269.2601 
-Volume   =     10904.7779 
-SHAKE stats (type/ave/delta) on step 254000
-  3 0.999831 8.47859e-06
-  4 109.47 0.000620039
----------------- Step   254000 ----- CPU =    688.5162 (sec) ----------------
-TotEng   =     -3378.1688 KinEng   =       651.4683 Temp     =       300.2117 
-PotEng   =     -4029.6371 E_bond   =         2.4221 E_angle  =         1.8244 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       761.6112 
-E_coul   =     14629.5659 E_long   =    -19425.0607 Press    =       599.0217 
-Volume   =     10661.5921 
-SHAKE stats (type/ave/delta) on step 255000
-  3 0.999938 5.04734e-06
-  4 109.47 0.000418806
----------------- Step   255000 ----- CPU =    691.3363 (sec) ----------------
-TotEng   =     -3374.5179 KinEng   =       660.1735 Temp     =       304.2233 
-PotEng   =     -4034.6915 E_bond   =         0.8005 E_angle  =         2.2657 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       790.3948 
-E_coul   =     14596.9260 E_long   =    -19425.0785 Press    =       393.8046 
-Volume   =     10889.4972 
-SHAKE stats (type/ave/delta) on step 256000
-  3 0.999905 4.88539e-06
-  4 109.47 0.000449192
----------------- Step   256000 ----- CPU =    694.0817 (sec) ----------------
-TotEng   =     -3427.9927 KinEng   =       616.8456 Temp     =       284.2568 
-PotEng   =     -4044.8383 E_bond   =         1.4329 E_angle  =         0.7143 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       827.0251 
-E_coul   =     14550.6650 E_long   =    -19424.6756 Press    =      1240.8022 
-Volume   =     10875.3863 
-SHAKE stats (type/ave/delta) on step 257000
-  3 0.999975 7.03312e-06
-  4 109.47 0.000748606
----------------- Step   257000 ----- CPU =    696.8254 (sec) ----------------
-TotEng   =     -3299.5998 KinEng   =       694.6720 Temp     =       320.1210 
-PotEng   =     -3994.2718 E_bond   =         0.6219 E_angle  =         3.0749 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       700.0705 
-E_coul   =     14727.2650 E_long   =    -19425.3041 Press    =      -764.6098 
-Volume   =     10998.0019 
-SHAKE stats (type/ave/delta) on step 258000
-  3 1.00003 7.77659e-06
-  4 109.47 0.000679445
----------------- Step   258000 ----- CPU =    699.7353 (sec) ----------------
-TotEng   =     -3404.5387 KinEng   =       606.1751 Temp     =       279.3396 
-PotEng   =     -4010.7139 E_bond   =         2.9526 E_angle  =         1.8085 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       739.5148 
-E_coul   =     14670.8810 E_long   =    -19425.8707 Press    =      -489.7643 
-Volume   =     10948.1788 
-SHAKE stats (type/ave/delta) on step 259000
-  3 0.999911 1.25722e-05
-  4 109.47 0.00102967
----------------- Step   259000 ----- CPU =    702.5548 (sec) ----------------
-TotEng   =     -3324.8596 KinEng   =       666.1127 Temp     =       306.9602 
-PotEng   =     -3990.9724 E_bond   =         1.8920 E_angle  =         3.4264 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       710.3015 
-E_coul   =     14719.5922 E_long   =    -19426.1845 Press    =      -925.8047 
-Volume   =     10925.7989 
-SHAKE stats (type/ave/delta) on step 260000
-  3 1 5.98413e-06
-  4 109.47 0.00055829
----------------- Step   260000 ----- CPU =    705.2875 (sec) ----------------
-TotEng   =     -3389.6791 KinEng   =       643.5096 Temp     =       296.5441 
-PotEng   =     -4033.1887 E_bond   =         0.9149 E_angle  =         1.9496 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       785.9254 
-E_coul   =     14605.1129 E_long   =    -19427.0916 Press    =       733.3713 
-Volume   =     10770.6757 
-SHAKE stats (type/ave/delta) on step 261000
-  3 1.0001 5.49943e-06
-  4 109.47 0.000445782
----------------- Step   261000 ----- CPU =    708.1185 (sec) ----------------
-TotEng   =     -3389.2566 KinEng   =       651.7785 Temp     =       300.3546 
-PotEng   =     -4041.0351 E_bond   =         1.7304 E_angle  =         3.3092 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       753.6159 
-E_coul   =     14628.5103 E_long   =    -19428.2009 Press    =        86.3014 
-Volume   =     10821.3257 
-SHAKE stats (type/ave/delta) on step 262000
-  3 0.99993 1.02251e-05
-  4 109.47 0.000932592
----------------- Step   262000 ----- CPU =    710.9500 (sec) ----------------
-TotEng   =     -3374.1188 KinEng   =       656.0719 Temp     =       302.3331 
-PotEng   =     -4030.1907 E_bond   =         1.1620 E_angle  =         1.3736 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       731.1455 
-E_coul   =     14662.5482 E_long   =    -19426.4200 Press    =      -658.8644 
-Volume   =     10984.1713 
-SHAKE stats (type/ave/delta) on step 263000
-  3 0.999997 1.21787e-05
-  4 109.47 0.000975534
----------------- Step   263000 ----- CPU =    713.6950 (sec) ----------------
-TotEng   =     -3428.4521 KinEng   =       657.9256 Temp     =       303.1874 
-PotEng   =     -4086.3777 E_bond   =         1.8665 E_angle  =         1.7333 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       789.6518 
-E_coul   =     14545.8317 E_long   =    -19425.4611 Press    =       -75.4017 
-Volume   =     10946.4545 
-SHAKE stats (type/ave/delta) on step 264000
-  3 1.00014 4.16236e-06
-  4 109.47 0.000372557
----------------- Step   264000 ----- CPU =    716.3748 (sec) ----------------
-TotEng   =     -3420.7283 KinEng   =       634.5875 Temp     =       292.4327 
-PotEng   =     -4055.3158 E_bond   =         1.3272 E_angle  =         3.7232 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       793.0542 
-E_coul   =     14571.7225 E_long   =    -19425.1429 Press    =       267.6503 
-Volume   =     11050.0078 
-SHAKE stats (type/ave/delta) on step 265000
-  3 1.00004 5.05242e-06
-  4 109.47 0.000512196
----------------- Step   265000 ----- CPU =    719.1133 (sec) ----------------
-TotEng   =     -3376.9229 KinEng   =       627.0767 Temp     =       288.9715 
-PotEng   =     -4003.9997 E_bond   =         2.0196 E_angle  =         2.5685 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       737.0705 
-E_coul   =     14680.0281 E_long   =    -19425.6863 Press    =      -538.8221 
-Volume   =     11218.9130 
-SHAKE stats (type/ave/delta) on step 266000
-  3 1.00002 4.47498e-06
-  4 109.47 0.000376162
----------------- Step   266000 ----- CPU =    721.7660 (sec) ----------------
-TotEng   =     -3376.1055 KinEng   =       632.2609 Temp     =       291.3605 
-PotEng   =     -4008.3663 E_bond   =         1.7336 E_angle  =         3.3231 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       699.3375 
-E_coul   =     14711.5943 E_long   =    -19424.3548 Press    =     -1498.2544 
-Volume   =     11067.1437 
-SHAKE stats (type/ave/delta) on step 267000
-  3 0.999815 4.88734e-06
-  4 109.47 0.000361882
----------------- Step   267000 ----- CPU =    724.3619 (sec) ----------------
-TotEng   =     -3401.6379 KinEng   =       630.5727 Temp     =       290.5825 
-PotEng   =     -4032.2106 E_bond   =         1.7583 E_angle  =         4.6550 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       753.7451 
-E_coul   =     14630.9260 E_long   =    -19423.2950 Press    =      -229.8354 
-Volume   =     10771.6678 
-SHAKE stats (type/ave/delta) on step 268000
-  3 0.999952 9.40342e-06
-  4 109.47 0.000746196
----------------- Step   268000 ----- CPU =    727.0971 (sec) ----------------
-TotEng   =     -3333.1887 KinEng   =       674.8172 Temp     =       310.9714 
-PotEng   =     -4008.0059 E_bond   =         2.4188 E_angle  =         1.2742 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       757.9726 
-E_coul   =     14655.8714 E_long   =    -19425.5429 Press    =       517.6668 
-Volume   =     10773.3567 
-SHAKE stats (type/ave/delta) on step 269000
-  3 1.00013 9.26782e-06
-  4 109.47 0.00112665
----------------- Step   269000 ----- CPU =    729.8665 (sec) ----------------
-TotEng   =     -3373.8236 KinEng   =       632.7799 Temp     =       291.5997 
-PotEng   =     -4006.6036 E_bond   =         3.2712 E_angle  =         1.8989 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       770.9571 
-E_coul   =     14643.8991 E_long   =    -19426.6298 Press    =       987.6838 
-Volume   =     10708.8494 
-SHAKE stats (type/ave/delta) on step 270000
-  3 1.00002 4.29114e-06
-  4 109.47 0.00039584
----------------- Step   270000 ----- CPU =    732.5599 (sec) ----------------
-TotEng   =     -3390.5322 KinEng   =       656.4143 Temp     =       302.4909 
-PotEng   =     -4046.9465 E_bond   =         2.6789 E_angle  =         2.1392 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       741.1992 
-E_coul   =     14633.1992 E_long   =    -19426.1629 Press    =      -561.4042 
-Volume   =     10814.5671 
-SHAKE stats (type/ave/delta) on step 271000
-  3 0.999911 6.34894e-06
-  4 109.47 0.000478474
----------------- Step   271000 ----- CPU =    735.4649 (sec) ----------------
-TotEng   =     -3382.3878 KinEng   =       635.5273 Temp     =       292.8657 
-PotEng   =     -4017.9151 E_bond   =         0.5390 E_angle  =         3.9140 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       792.6601 
-E_coul   =     14609.9325 E_long   =    -19424.9607 Press    =       712.6549 
-Volume   =     10853.7204 
-SHAKE stats (type/ave/delta) on step 272000
-  3 0.999943 3.84874e-06
-  4 109.47 0.000411262
----------------- Step   272000 ----- CPU =    738.3240 (sec) ----------------
-TotEng   =     -3349.2360 KinEng   =       651.8996 Temp     =       300.4104 
-PotEng   =     -4001.1355 E_bond   =         4.0977 E_angle  =         2.8198 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       716.9279 
-E_coul   =     14701.0392 E_long   =    -19426.0201 Press    =      -590.1256 
-Volume   =     10977.6311 
-SHAKE stats (type/ave/delta) on step 273000
-  3 1.00004 9.03381e-06
-  4 109.47 0.00129628
----------------- Step   273000 ----- CPU =    741.0887 (sec) ----------------
-TotEng   =     -3402.4639 KinEng   =       673.4133 Temp     =       310.3244 
-PotEng   =     -4075.8771 E_bond   =         2.3537 E_angle  =         2.9468 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       800.2102 
-E_coul   =     14547.5463 E_long   =    -19428.9342 Press    =       212.8822 
-Volume   =     11072.6722 
-SHAKE stats (type/ave/delta) on step 274000
-  3 0.999955 4.38626e-06
-  4 109.47 0.000378948
----------------- Step   274000 ----- CPU =    743.8283 (sec) ----------------
-TotEng   =     -3316.0535 KinEng   =       677.1900 Temp     =       312.0648 
-PotEng   =     -3993.2435 E_bond   =         2.8964 E_angle  =         2.0650 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       709.0754 
-E_coul   =     14717.8245 E_long   =    -19425.1047 Press    =      -509.3774 
-Volume   =     10714.4460 
-SHAKE stats (type/ave/delta) on step 275000
-  3 1.00005 4.24306e-06
-  4 109.47 0.0003652
----------------- Step   275000 ----- CPU =    746.6702 (sec) ----------------
-TotEng   =     -3296.6732 KinEng   =       647.5077 Temp     =       298.3866 
-PotEng   =     -3944.1809 E_bond   =         0.8115 E_angle  =         3.9369 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       732.0796 
-E_coul   =     14743.4935 E_long   =    -19424.5025 Press    =       236.9357 
-Volume   =     10918.7972 
-SHAKE stats (type/ave/delta) on step 276000
-  3 1.00006 6.79672e-06
-  4 109.47 0.000447928
----------------- Step   276000 ----- CPU =    749.7018 (sec) ----------------
-TotEng   =     -3385.3037 KinEng   =       644.8649 Temp     =       297.1687 
-PotEng   =     -4030.1686 E_bond   =         1.3398 E_angle  =         4.5668 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       695.9360 
-E_coul   =     14694.7656 E_long   =    -19426.7768 Press    =     -1338.6004 
-Volume   =     10767.6364 
-SHAKE stats (type/ave/delta) on step 277000
-  3 0.999882 6.00621e-06
-  4 109.47 0.000545727
----------------- Step   277000 ----- CPU =    752.6514 (sec) ----------------
-TotEng   =     -3354.2444 KinEng   =       666.0590 Temp     =       306.9354 
-PotEng   =     -4020.3034 E_bond   =         1.9056 E_angle  =         2.6593 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       749.7724 
-E_coul   =     14650.2896 E_long   =    -19424.9302 Press    =       160.7210 
-Volume   =     10680.5591 
-SHAKE stats (type/ave/delta) on step 278000
-  3 1.00001 7.98075e-06
-  4 109.47 0.00103896
----------------- Step   278000 ----- CPU =    755.6263 (sec) ----------------
-TotEng   =     -3374.9352 KinEng   =       636.3267 Temp     =       293.2341 
-PotEng   =     -4011.2619 E_bond   =         1.7721 E_angle  =         3.3165 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       771.1076 
-E_coul   =     14639.1482 E_long   =    -19426.6063 Press    =       -28.8040 
-Volume   =     11046.3781 
-SHAKE stats (type/ave/delta) on step 279000
-  3 1.00001 8.14155e-06
-  4 109.47 0.000627361
----------------- Step   279000 ----- CPU =    758.4874 (sec) ----------------
-TotEng   =     -3400.3410 KinEng   =       625.3267 Temp     =       288.1650 
-PotEng   =     -4025.6677 E_bond   =         2.4030 E_angle  =         3.0064 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       749.2465 
-E_coul   =     14646.5741 E_long   =    -19426.8976 Press    =      -165.6308 
-Volume   =     10847.9885 
-SHAKE stats (type/ave/delta) on step 280000
-  3 1.00023 1.90045e-05
-  4 109.47 0.00133077
----------------- Step   280000 ----- CPU =    761.3112 (sec) ----------------
-TotEng   =     -3391.1067 KinEng   =       645.1586 Temp     =       297.3041 
-PotEng   =     -4036.2653 E_bond   =         2.6625 E_angle  =         3.7533 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       730.0252 
-E_coul   =     14654.9106 E_long   =    -19427.6170 Press    =      -494.2969 
-Volume   =     10684.4941 
-SHAKE stats (type/ave/delta) on step 281000
-  3 0.999916 6.89306e-06
-  4 109.47 0.000770009
----------------- Step   281000 ----- CPU =    764.0512 (sec) ----------------
-TotEng   =     -3416.4819 KinEng   =       628.0094 Temp     =       289.4013 
-PotEng   =     -4044.4914 E_bond   =         1.0597 E_angle  =         1.5303 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       784.9005 
-E_coul   =     14596.2674 E_long   =    -19428.2492 Press    =       662.7886 
-Volume   =     10592.6071 
-SHAKE stats (type/ave/delta) on step 282000
-  3 1.00011 1.02433e-05
-  4 109.47 0.00108361
----------------- Step   282000 ----- CPU =    766.7786 (sec) ----------------
-TotEng   =     -3390.2777 KinEng   =       672.3846 Temp     =       309.8504 
-PotEng   =     -4062.6622 E_bond   =         1.6047 E_angle  =         2.8511 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       795.7139 
-E_coul   =     14564.4190 E_long   =    -19427.2509 Press    =      1136.2246 
-Volume   =     10710.9126 
-SHAKE stats (type/ave/delta) on step 283000
-  3 1.00001 5.53062e-06
-  4 109.47 0.00055082
----------------- Step   283000 ----- CPU =    769.6879 (sec) ----------------
-TotEng   =     -3390.6752 KinEng   =       660.1611 Temp     =       304.2176 
-PotEng   =     -4050.8363 E_bond   =         1.3806 E_angle  =         2.6351 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       703.0371 
-E_coul   =     14669.5762 E_long   =    -19427.4654 Press    =      -845.4179 
-Volume   =     10757.7829 
-SHAKE stats (type/ave/delta) on step 284000
-  3 1.0001 5.62346e-06
-  4 109.47 0.000573374
----------------- Step   284000 ----- CPU =    772.4917 (sec) ----------------
-TotEng   =     -3368.9818 KinEng   =       651.3934 Temp     =       300.1772 
-PotEng   =     -4020.3752 E_bond   =         1.2659 E_angle  =         4.4007 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       769.4199 
-E_coul   =     14631.3768 E_long   =    -19426.8385 Press    =       830.9722 
-Volume   =     10667.1447 
-SHAKE stats (type/ave/delta) on step 285000
-  3 1.00006 9.8362e-06
-  4 109.47 0.000813667
----------------- Step   285000 ----- CPU =    775.2521 (sec) ----------------
-TotEng   =     -3308.5530 KinEng   =       670.5785 Temp     =       309.0181 
-PotEng   =     -3979.1315 E_bond   =         2.4806 E_angle  =         3.2042 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       718.0441 
-E_coul   =     14725.2967 E_long   =    -19428.1571 Press    =      -469.8914 
-Volume   =     10938.7037 
-SHAKE stats (type/ave/delta) on step 286000
-  3 0.999974 4.41718e-06
-  4 109.47 0.000435061
----------------- Step   286000 ----- CPU =    778.0785 (sec) ----------------
-TotEng   =     -3403.3661 KinEng   =       664.6893 Temp     =       306.3042 
-PotEng   =     -4068.0553 E_bond   =         1.4945 E_angle  =         3.4739 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       783.4985 
-E_coul   =     14570.6780 E_long   =    -19427.2003 Press    =       445.2273 
-Volume   =     10837.9871 
-SHAKE stats (type/ave/delta) on step 287000
-  3 1.00005 7.59346e-06
-  4 109.47 0.000703162
----------------- Step   287000 ----- CPU =    781.0620 (sec) ----------------
-TotEng   =     -3387.6115 KinEng   =       680.3069 Temp     =       313.5012 
-PotEng   =     -4067.9184 E_bond   =         2.2156 E_angle  =         2.9540 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       718.1834 
-E_coul   =     14636.5173 E_long   =    -19427.7886 Press    =      -865.4316 
-Volume   =     10987.5591 
-SHAKE stats (type/ave/delta) on step 288000
-  3 0.999978 4.15474e-06
-  4 109.47 0.000506314
----------------- Step   288000 ----- CPU =    784.0735 (sec) ----------------
-TotEng   =     -3421.4606 KinEng   =       677.4499 Temp     =       312.1846 
-PotEng   =     -4098.9105 E_bond   =         1.1875 E_angle  =         2.7111 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       799.0963 
-E_coul   =     14526.1836 E_long   =    -19428.0890 Press    =       374.2735 
-Volume   =     10725.0765 
-SHAKE stats (type/ave/delta) on step 289000
-  3 1.00003 7.84777e-06
-  4 109.47 0.000632935
----------------- Step   289000 ----- CPU =    787.0881 (sec) ----------------
-TotEng   =     -3431.2507 KinEng   =       635.8706 Temp     =       293.0239 
-PotEng   =     -4067.1213 E_bond   =         3.6189 E_angle  =         3.0050 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       794.3424 
-E_coul   =     14560.6870 E_long   =    -19428.7746 Press    =       203.7421 
-Volume   =     10765.2511 
-SHAKE stats (type/ave/delta) on step 290000
-  3 0.999916 6.8093e-06
-  4 109.47 0.000843593
----------------- Step   290000 ----- CPU =    790.0674 (sec) ----------------
-TotEng   =     -3369.1365 KinEng   =       657.1545 Temp     =       302.8320 
-PotEng   =     -4026.2909 E_bond   =         0.5872 E_angle  =         3.9549 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       791.3747 
-E_coul   =     14602.9038 E_long   =    -19425.1116 Press    =       680.7839 
-Volume   =     10833.3233 
-SHAKE stats (type/ave/delta) on step 291000
-  3 0.999986 5.57953e-06
-  4 109.47 0.000486442
----------------- Step   291000 ----- CPU =    793.0353 (sec) ----------------
-TotEng   =     -3352.4113 KinEng   =       629.6176 Temp     =       290.1424 
-PotEng   =     -3982.0289 E_bond   =         2.1615 E_angle  =         4.1029 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       750.4293 
-E_coul   =     14685.1891 E_long   =    -19423.9116 Press    =       360.6258 
-Volume   =     10906.4180 
-SHAKE stats (type/ave/delta) on step 292000
-  3 0.999964 5.6612e-06
-  4 109.47 0.000458017
----------------- Step   292000 ----- CPU =    795.9855 (sec) ----------------
-TotEng   =     -3304.6445 KinEng   =       670.4415 Temp     =       308.9550 
-PotEng   =     -3975.0860 E_bond   =         2.6636 E_angle  =         2.8110 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       759.5954 
-E_coul   =     14685.9518 E_long   =    -19426.1078 Press    =       340.6385 
-Volume   =     10995.9555 
-SHAKE stats (type/ave/delta) on step 293000
-  3 1.00003 4.06001e-06
-  4 109.47 0.000382141
----------------- Step   293000 ----- CPU =    798.9498 (sec) ----------------
-TotEng   =     -3309.1546 KinEng   =       669.1085 Temp     =       308.3407 
-PotEng   =     -3978.2631 E_bond   =         2.5455 E_angle  =         5.5491 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       734.7565 
-E_coul   =     14702.6514 E_long   =    -19423.7656 Press    =      -128.5934 
-Volume   =     10875.9312 
-SHAKE stats (type/ave/delta) on step 294000
-  3 1.00004 6.46929e-06
-  4 109.47 0.000727619
----------------- Step   294000 ----- CPU =    801.8996 (sec) ----------------
-TotEng   =     -3382.5206 KinEng   =       637.4132 Temp     =       293.7348 
-PotEng   =     -4019.9337 E_bond   =         2.4240 E_angle  =         4.2758 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       741.7618 
-E_coul   =     14655.2492 E_long   =    -19423.6445 Press    =      -113.4742 
-Volume   =     10847.8987 
-SHAKE stats (type/ave/delta) on step 295000
-  3 0.999952 3.69903e-06
-  4 109.47 0.000356814
----------------- Step   295000 ----- CPU =    804.9047 (sec) ----------------
-TotEng   =     -3373.0356 KinEng   =       651.2431 Temp     =       300.1079 
-PotEng   =     -4024.2787 E_bond   =         2.0223 E_angle  =         4.9322 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       736.6423 
-E_coul   =     14659.2730 E_long   =    -19427.1485 Press    =       -78.7944 
-Volume   =     10808.1675 
-SHAKE stats (type/ave/delta) on step 296000
-  3 1.00001 1.0512e-05
-  4 109.47 0.00097998
----------------- Step   296000 ----- CPU =    807.8833 (sec) ----------------
-TotEng   =     -3427.6828 KinEng   =       627.4930 Temp     =       289.1633 
-PotEng   =     -4055.1757 E_bond   =         2.1625 E_angle  =         2.1640 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       775.6115 
-E_coul   =     14594.8369 E_long   =    -19429.9506 Press    =      -191.8285 
-Volume   =     10945.1266 
-SHAKE stats (type/ave/delta) on step 297000
-  3 0.999949 8.46822e-06
-  4 109.47 0.000727489
----------------- Step   297000 ----- CPU =    811.0547 (sec) ----------------
-TotEng   =     -3339.2597 KinEng   =       681.1742 Temp     =       313.9008 
-PotEng   =     -4020.4338 E_bond   =         1.5711 E_angle  =         5.6460 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       763.0420 
-E_coul   =     14633.4728 E_long   =    -19424.1657 Press    =       109.9751 
-Volume   =     10962.6529 
-SHAKE stats (type/ave/delta) on step 298000
-  3 0.9999 4.79053e-06
-  4 109.47 0.000510354
----------------- Step   298000 ----- CPU =    814.0451 (sec) ----------------
-TotEng   =     -3399.5792 KinEng   =       678.2664 Temp     =       312.5609 
-PotEng   =     -4077.8456 E_bond   =         2.3190 E_angle  =         5.4775 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       817.7403 
-E_coul   =     14521.5514 E_long   =    -19424.9337 Press    =       591.7204 
-Volume   =     10902.8376 
-SHAKE stats (type/ave/delta) on step 299000
-  3 1.00004 3.89804e-06
-  4 109.47 0.000391001
----------------- Step   299000 ----- CPU =    817.0152 (sec) ----------------
-TotEng   =     -3431.7051 KinEng   =       643.3868 Temp     =       296.4875 
-PotEng   =     -4075.0919 E_bond   =         0.8518 E_angle  =         1.5362 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       833.7786 
-E_coul   =     14515.2812 E_long   =    -19426.5397 Press    =      1068.7952 
-Volume   =     10865.0805 
-SHAKE stats (type/ave/delta) on step 300000
-  3 1.00005 7.68481e-06
-  4 109.47 0.000483989
----------------- Step   300000 ----- CPU =    819.9562 (sec) ----------------
-TotEng   =     -3407.4001 KinEng   =       621.6628 Temp     =       286.4766 
-PotEng   =     -4029.0629 E_bond   =         2.4024 E_angle  =         4.2903 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       763.0221 
-E_coul   =     14628.2014 E_long   =    -19426.9791 Press    =      -162.1241 
-Volume   =     10948.4278 
-SHAKE stats (type/ave/delta) on step 301000
-  3 1 4.16916e-06
-  4 109.47 0.00037307
----------------- Step   301000 ----- CPU =    822.6648 (sec) ----------------
-TotEng   =     -3406.2766 KinEng   =       616.5393 Temp     =       284.1156 
-PotEng   =     -4022.8159 E_bond   =         3.6002 E_angle  =         2.3912 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       736.1428 
-E_coul   =     14658.3338 E_long   =    -19423.2839 Press    =      -694.2338 
-Volume   =     10949.8698 
-SHAKE stats (type/ave/delta) on step 302000
-  3 1.00008 1.3207e-05
-  4 109.47 0.00148648
----------------- Step   302000 ----- CPU =    825.3889 (sec) ----------------
-TotEng   =     -3381.3703 KinEng   =       653.6356 Temp     =       301.2104 
-PotEng   =     -4035.0059 E_bond   =         1.9659 E_angle  =         4.5298 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       715.3904 
-E_coul   =     14669.2905 E_long   =    -19426.1825 Press    =      -458.6697 
-Volume   =     10756.1408 
-SHAKE stats (type/ave/delta) on step 303000
-  3 1.0001 6.18583e-06
-  4 109.47 0.000651287
----------------- Step   303000 ----- CPU =    828.2068 (sec) ----------------
-TotEng   =     -3433.8203 KinEng   =       635.4592 Temp     =       292.8343 
-PotEng   =     -4069.2794 E_bond   =         2.2448 E_angle  =         3.2311 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       717.0687 
-E_coul   =     14636.9240 E_long   =    -19428.7480 Press    =      -814.6505 
-Volume   =     10757.2358 
-SHAKE stats (type/ave/delta) on step 304000
-  3 1.00001 4.01777e-06
-  4 109.47 0.000350612
----------------- Step   304000 ----- CPU =    831.2581 (sec) ----------------
-TotEng   =     -3336.4060 KinEng   =       640.7531 Temp     =       295.2739 
-PotEng   =     -3977.1591 E_bond   =         4.1933 E_angle  =         1.9147 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       776.2031 
-E_coul   =     14664.5428 E_long   =    -19424.0129 Press    =       845.9069 
-Volume   =     10882.0794 
-SHAKE stats (type/ave/delta) on step 305000
-  3 1.00005 5.21223e-06
-  4 109.47 0.000470019
----------------- Step   305000 ----- CPU =    834.1781 (sec) ----------------
-TotEng   =     -3405.1766 KinEng   =       635.8905 Temp     =       293.0331 
-PotEng   =     -4041.0670 E_bond   =         1.1751 E_angle  =         4.2950 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       846.9663 
-E_coul   =     14530.0022 E_long   =    -19423.5057 Press    =      1733.0453 
-Volume   =     10758.7575 
-SHAKE stats (type/ave/delta) on step 306000
-  3 0.999956 3.48226e-06
-  4 109.47 0.000380152
----------------- Step   306000 ----- CPU =    837.0913 (sec) ----------------
-TotEng   =     -3386.5018 KinEng   =       639.4792 Temp     =       294.6868 
-PotEng   =     -4025.9809 E_bond   =         1.3137 E_angle  =         2.1638 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       752.9695 
-E_coul   =     14644.3238 E_long   =    -19426.7517 Press    =      -200.2092 
-Volume   =     10912.4015 
-SHAKE stats (type/ave/delta) on step 307000
-  3 0.999937 5.78224e-06
-  4 109.47 0.000427441
----------------- Step   307000 ----- CPU =    840.1622 (sec) ----------------
-TotEng   =     -3436.9576 KinEng   =       641.1894 Temp     =       295.4749 
-PotEng   =     -4078.1470 E_bond   =         4.9921 E_angle  =         1.8311 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       870.9286 
-E_coul   =     14470.0247 E_long   =    -19425.9235 Press    =      1904.2471 
-Volume   =     10683.7286 
-SHAKE stats (type/ave/delta) on step 308000
-  3 0.999985 1.82969e-05
-  4 109.47 0.00203951
----------------- Step   308000 ----- CPU =    843.0423 (sec) ----------------
-TotEng   =     -3388.5658 KinEng   =       646.8354 Temp     =       298.0768 
-PotEng   =     -4035.4012 E_bond   =         1.6295 E_angle  =         3.8663 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       781.5439 
-E_coul   =     14603.4179 E_long   =    -19425.8589 Press    =        53.5842 
-Volume   =     11065.0067 
-SHAKE stats (type/ave/delta) on step 309000
-  3 1.00017 8.03834e-06
-  4 109.47 0.000888347
----------------- Step   309000 ----- CPU =    845.9103 (sec) ----------------
-TotEng   =     -3397.1885 KinEng   =       658.0431 Temp     =       303.2415 
-PotEng   =     -4055.2316 E_bond   =         1.1631 E_angle  =         2.9178 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       766.0081 
-E_coul   =     14602.2807 E_long   =    -19427.6013 Press    =       -95.1212 
-Volume   =     10852.8892 
-SHAKE stats (type/ave/delta) on step 310000
-  3 1.00002 9.87631e-06
-  4 109.47 0.00151653
----------------- Step   310000 ----- CPU =    848.8000 (sec) ----------------
-TotEng   =     -3374.1788 KinEng   =       657.5094 Temp     =       302.9956 
-PotEng   =     -4031.6882 E_bond   =         1.7967 E_angle  =         3.6077 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       780.1783 
-E_coul   =     14608.9837 E_long   =    -19426.2546 Press    =       503.0534 
-Volume   =     10878.1709 
-SHAKE stats (type/ave/delta) on step 311000
-  3 0.999923 5.89737e-06
-  4 109.47 0.000655173
----------------- Step   311000 ----- CPU =    851.6885 (sec) ----------------
-TotEng   =     -3334.8140 KinEng   =       681.8645 Temp     =       314.2190 
-PotEng   =     -4016.6785 E_bond   =         1.6985 E_angle  =         3.7872 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       763.5377 
-E_coul   =     14640.8054 E_long   =    -19426.5072 Press    =       326.4715 
-Volume   =     10864.9248 
-SHAKE stats (type/ave/delta) on step 312000
-  3 1.0001 3.86515e-06
-  4 109.47 0.000399944
----------------- Step   312000 ----- CPU =    854.7996 (sec) ----------------
-TotEng   =     -3397.3427 KinEng   =       639.4397 Temp     =       294.6687 
-PotEng   =     -4036.7824 E_bond   =         1.4960 E_angle  =         2.9850 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       746.3613 
-E_coul   =     14639.8334 E_long   =    -19427.4581 Press    =      -387.6973 
-Volume   =     10988.5949 
-SHAKE stats (type/ave/delta) on step 313000
-  3 1.00009 8.1981e-06
-  4 109.47 0.000898546
----------------- Step   313000 ----- CPU =    857.7232 (sec) ----------------
-TotEng   =     -3387.2026 KinEng   =       653.8439 Temp     =       301.3064 
-PotEng   =     -4041.0465 E_bond   =         0.5496 E_angle  =         4.6248 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       786.7165 
-E_coul   =     14596.2786 E_long   =    -19429.2161 Press    =       245.2066 
-Volume   =     11011.4929 
-SHAKE stats (type/ave/delta) on step 314000
-  3 1.00011 5.29715e-06
-  4 109.47 0.000483812
----------------- Step   314000 ----- CPU =    860.6293 (sec) ----------------
-TotEng   =     -3380.0884 KinEng   =       641.3191 Temp     =       295.5347 
-PotEng   =     -4021.4076 E_bond   =         3.2620 E_angle  =         1.4854 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       752.5838 
-E_coul   =     14648.6953 E_long   =    -19427.4339 Press    =      -244.8333 
-Volume   =     10769.8499 
-SHAKE stats (type/ave/delta) on step 315000
-  3 1.00015 1.33049e-05
-  4 109.47 0.00122189
----------------- Step   315000 ----- CPU =    863.3637 (sec) ----------------
-TotEng   =     -3424.5057 KinEng   =       629.7697 Temp     =       290.2125 
-PotEng   =     -4054.2754 E_bond   =         1.7200 E_angle  =         2.6383 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       744.8181 
-E_coul   =     14624.2337 E_long   =    -19427.6855 Press    =      -550.9207 
-Volume   =     10934.8321 
-SHAKE stats (type/ave/delta) on step 316000
-  3 0.99984 1.2961e-05
-  4 109.47 0.000964292
----------------- Step   316000 ----- CPU =    866.0706 (sec) ----------------
-TotEng   =     -3336.1616 KinEng   =       680.0933 Temp     =       313.4027 
-PotEng   =     -4016.2549 E_bond   =         1.3846 E_angle  =         3.1313 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       742.0979 
-E_coul   =     14663.2003 E_long   =    -19426.0690 Press    =      -232.8746 
-Volume   =     11093.9842 
-SHAKE stats (type/ave/delta) on step 317000
-  3 0.999976 5.54899e-06
-  4 109.47 0.000508098
----------------- Step   317000 ----- CPU =    868.8182 (sec) ----------------
-TotEng   =     -3364.3926 KinEng   =       655.6523 Temp     =       302.1398 
-PotEng   =     -4020.0449 E_bond   =         2.5199 E_angle  =         3.4478 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       718.9272 
-E_coul   =     14681.1756 E_long   =    -19426.1155 Press    =      -734.3454 
-Volume   =     10806.2314 
-SHAKE stats (type/ave/delta) on step 318000
-  3 0.999902 3.57584e-06
-  4 109.47 0.000475682
----------------- Step   318000 ----- CPU =    871.7150 (sec) ----------------
-TotEng   =     -3325.1201 KinEng   =       675.9589 Temp     =       311.4975 
-PotEng   =     -4001.0790 E_bond   =         0.5191 E_angle  =         2.9143 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       681.3512 
-E_coul   =     14739.8985 E_long   =    -19425.7622 Press    =     -1504.9118 
-Volume   =     11060.8284 
-SHAKE stats (type/ave/delta) on step 319000
-  3 1.00009 3.80378e-06
-  4 109.47 0.000380108
----------------- Step   319000 ----- CPU =    874.6184 (sec) ----------------
-TotEng   =     -3385.0167 KinEng   =       663.5570 Temp     =       305.7824 
-PotEng   =     -4048.5737 E_bond   =         2.1249 E_angle  =         3.0258 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       843.3455 
-E_coul   =     14526.2910 E_long   =    -19423.3608 Press    =      1607.0233 
-Volume   =     10984.1728 
-SHAKE stats (type/ave/delta) on step 320000
-  3 0.999868 5.36756e-06
-  4 109.47 0.000462938
----------------- Step   320000 ----- CPU =    877.5247 (sec) ----------------
-TotEng   =     -3363.0607 KinEng   =       656.6931 Temp     =       302.6194 
-PotEng   =     -4019.7538 E_bond   =         2.8976 E_angle  =         2.2353 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       774.0934 
-E_coul   =     14627.3533 E_long   =    -19426.3335 Press    =      -163.0997 
-Volume   =     11209.1494 
-SHAKE stats (type/ave/delta) on step 321000
-  3 1.00012 1.20099e-05
-  4 109.47 0.000999931
----------------- Step   321000 ----- CPU =    880.4415 (sec) ----------------
-TotEng   =     -3416.4108 KinEng   =       644.9452 Temp     =       297.2057 
-PotEng   =     -4061.3560 E_bond   =         1.1635 E_angle  =         1.7443 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       710.5642 
-E_coul   =     14651.6521 E_long   =    -19426.4802 Press    =      -820.0123 
-Volume   =     10766.0611 
-SHAKE stats (type/ave/delta) on step 322000
-  3 0.999932 7.36918e-06
-  4 109.47 0.00069751
----------------- Step   322000 ----- CPU =    883.1660 (sec) ----------------
-TotEng   =     -3334.1305 KinEng   =       658.9278 Temp     =       303.6492 
-PotEng   =     -3993.0584 E_bond   =         3.1073 E_angle  =         3.0826 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       762.7648 
-E_coul   =     14663.5878 E_long   =    -19425.6009 Press    =       525.7638 
-Volume   =     10881.7578 
-SHAKE stats (type/ave/delta) on step 323000
-  3 1.00006 6.34072e-06
-  4 109.47 0.000578499
----------------- Step   323000 ----- CPU =    885.9232 (sec) ----------------
-TotEng   =     -3380.0864 KinEng   =       637.5206 Temp     =       293.7843 
-PotEng   =     -4017.6070 E_bond   =         1.4454 E_angle  =         3.7781 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       788.4880 
-E_coul   =     14615.5435 E_long   =    -19426.8620 Press    =       984.0276 
-Volume   =     10724.1032 
-SHAKE stats (type/ave/delta) on step 324000
-  3 0.999963 8.582e-06
-  4 109.47 0.000613839
----------------- Step   324000 ----- CPU =    888.8134 (sec) ----------------
-TotEng   =     -3400.5514 KinEng   =       623.8468 Temp     =       287.4831 
-PotEng   =     -4024.3982 E_bond   =         3.3510 E_angle  =         2.6326 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       713.6044 
-E_coul   =     14682.0940 E_long   =    -19426.0802 Press    =     -1170.4954 
-Volume   =     10889.9420 
-SHAKE stats (type/ave/delta) on step 325000
-  3 0.999798 3.78996e-06
-  4 109.47 0.000410224
----------------- Step   325000 ----- CPU =    891.6354 (sec) ----------------
-TotEng   =     -3396.7645 KinEng   =       660.0771 Temp     =       304.1788 
-PotEng   =     -4056.8417 E_bond   =         2.3088 E_angle  =         1.7213 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       754.6525 
-E_coul   =     14613.7959 E_long   =    -19429.3202 Press    =        81.1130 
-Volume   =     10826.0351 
-SHAKE stats (type/ave/delta) on step 326000
-  3 1.00002 7.09696e-06
-  4 109.47 0.000557359
----------------- Step   326000 ----- CPU =    894.3605 (sec) ----------------
-TotEng   =     -3380.5698 KinEng   =       632.2724 Temp     =       291.3658 
-PotEng   =     -4012.8422 E_bond   =         3.8777 E_angle  =         1.5377 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       760.2399 
-E_coul   =     14649.3042 E_long   =    -19427.8017 Press    =       328.0200 
-Volume   =     10684.1768 
-SHAKE stats (type/ave/delta) on step 327000
-  3 1.00011 4.81565e-06
-  4 109.47 0.000382767
----------------- Step   327000 ----- CPU =    897.0480 (sec) ----------------
-TotEng   =     -3348.6672 KinEng   =       630.6058 Temp     =       290.5978 
-PotEng   =     -3979.2731 E_bond   =         2.2516 E_angle  =         2.2630 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       681.6461 
-E_coul   =     14761.1466 E_long   =    -19426.5803 Press    =     -1088.9875 
-Volume   =     10906.9946 
-SHAKE stats (type/ave/delta) on step 328000
-  3 0.999919 6.89377e-06
-  4 109.47 0.000779419
----------------- Step   328000 ----- CPU =    899.8918 (sec) ----------------
-TotEng   =     -3353.5978 KinEng   =       646.0105 Temp     =       297.6966 
-PotEng   =     -3999.6083 E_bond   =         1.8582 E_angle  =         1.1066 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       788.4541 
-E_coul   =     14637.1378 E_long   =    -19428.1651 Press    =       840.8872 
-Volume   =     10853.8905 
-SHAKE stats (type/ave/delta) on step 329000
-  3 1.00008 7.84749e-06
-  4 109.47 0.000659455
----------------- Step   329000 ----- CPU =    902.6550 (sec) ----------------
-TotEng   =     -3353.4233 KinEng   =       651.5483 Temp     =       300.2486 
-PotEng   =     -4004.9717 E_bond   =         1.1399 E_angle  =         1.0214 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       691.1682 
-E_coul   =     14728.3124 E_long   =    -19426.6137 Press    =      -486.3916 
-Volume   =     10581.6951 
-SHAKE stats (type/ave/delta) on step 330000
-  3 0.999998 5.6086e-06
-  4 109.47 0.000574341
----------------- Step   330000 ----- CPU =    905.3836 (sec) ----------------
-TotEng   =     -3375.0790 KinEng   =       661.5113 Temp     =       304.8398 
-PotEng   =     -4036.5903 E_bond   =         2.4549 E_angle  =         2.8874 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       731.1656 
-E_coul   =     14652.7503 E_long   =    -19425.8484 Press    =      -444.5147 
-Volume   =     10695.9128 
-SHAKE stats (type/ave/delta) on step 331000
-  3 0.999871 4.54633e-06
-  4 109.47 0.000424105
----------------- Step   331000 ----- CPU =    908.0309 (sec) ----------------
-TotEng   =     -3368.2438 KinEng   =       680.1155 Temp     =       313.4130 
-PotEng   =     -4048.3592 E_bond   =         2.1276 E_angle  =         1.8692 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       714.4047 
-E_coul   =     14658.9201 E_long   =    -19425.6808 Press    =      -844.6503 
-Volume   =     10722.8771 
-SHAKE stats (type/ave/delta) on step 332000
-  3 0.999974 8.13658e-06
-  4 109.47 0.000787481
----------------- Step   332000 ----- CPU =    910.7543 (sec) ----------------
-TotEng   =     -3385.3810 KinEng   =       665.4682 Temp     =       306.6632 
-PotEng   =     -4050.8492 E_bond   =         2.0936 E_angle  =         5.3144 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       769.9926 
-E_coul   =     14598.4792 E_long   =    -19426.7291 Press    =       -32.1709 
-Volume   =     10892.6297 
-SHAKE stats (type/ave/delta) on step 333000
-  3 0.999907 4.36659e-06
-  4 109.47 0.000448794
----------------- Step   333000 ----- CPU =    913.2809 (sec) ----------------
-TotEng   =     -3312.9119 KinEng   =       644.5443 Temp     =       297.0209 
-PotEng   =     -3957.4562 E_bond   =         3.0089 E_angle  =         3.1962 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       762.7836 
-E_coul   =     14699.8096 E_long   =    -19426.2545 Press    =       698.0548 
-Volume   =     11017.5791 
-SHAKE stats (type/ave/delta) on step 334000
-  3 0.999977 5.08275e-06
-  4 109.47 0.000438741
----------------- Step   334000 ----- CPU =    915.8081 (sec) ----------------
-TotEng   =     -3369.6311 KinEng   =       653.6800 Temp     =       301.2309 
-PotEng   =     -4023.3110 E_bond   =         1.8271 E_angle  =         4.1647 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       768.1432 
-E_coul   =     14631.3201 E_long   =    -19428.7662 Press    =        18.1717 
-Volume   =     10897.0555 
-SHAKE stats (type/ave/delta) on step 335000
-  3 1.00002 1.00079e-05
-  4 109.47 0.00112342
----------------- Step   335000 ----- CPU =    918.4305 (sec) ----------------
-TotEng   =     -3345.1172 KinEng   =       647.8952 Temp     =       298.5651 
-PotEng   =     -3993.0125 E_bond   =         1.4412 E_angle  =         1.9928 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       750.5199 
-E_coul   =     14678.4828 E_long   =    -19425.4492 Press    =        -0.8804 
-Volume   =     10971.3984 
-SHAKE stats (type/ave/delta) on step 336000
-  3 1.00001 5.12899e-06
-  4 109.47 0.000454678
----------------- Step   336000 ----- CPU =    921.1235 (sec) ----------------
-TotEng   =     -3365.1948 KinEng   =       651.9780 Temp     =       300.4466 
-PotEng   =     -4017.1728 E_bond   =         2.6285 E_angle  =         3.7717 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       759.1615 
-E_coul   =     14643.1680 E_long   =    -19425.9025 Press    =       328.2579 
-Volume   =     10902.0444 
-SHAKE stats (type/ave/delta) on step 337000
-  3 1.00004 1.05475e-05
-  4 109.47 0.000913586
----------------- Step   337000 ----- CPU =    923.8353 (sec) ----------------
-TotEng   =     -3329.8774 KinEng   =       655.5464 Temp     =       302.0910 
-PotEng   =     -3985.4238 E_bond   =         2.0554 E_angle  =         3.2900 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       684.9798 
-E_coul   =     14752.2629 E_long   =    -19428.0119 Press    =     -1056.0472 
-Volume   =     10840.9300 
-SHAKE stats (type/ave/delta) on step 338000
-  3 0.999952 7.60295e-06
-  4 109.47 0.000410664
----------------- Step   338000 ----- CPU =    926.5252 (sec) ----------------
-TotEng   =     -3404.7316 KinEng   =       627.3734 Temp     =       289.1082 
-PotEng   =     -4032.1050 E_bond   =         1.8976 E_angle  =         3.3498 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       753.5395 
-E_coul   =     14635.3309 E_long   =    -19426.2229 Press    =      -665.9065 
-Volume   =     11131.1519 
-SHAKE stats (type/ave/delta) on step 339000
-  3 1.00001 5.28955e-06
-  4 109.47 0.000433079
----------------- Step   339000 ----- CPU =    929.2791 (sec) ----------------
-TotEng   =     -3407.4896 KinEng   =       638.4884 Temp     =       294.2303 
-PotEng   =     -4045.9780 E_bond   =         4.3332 E_angle  =         2.1170 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       776.1221 
-E_coul   =     14599.8609 E_long   =    -19428.4112 Press    =       295.5534 
-Volume   =     11093.8259 
-SHAKE stats (type/ave/delta) on step 340000
-  3 0.99993 1.09282e-05
-  4 109.47 0.00123634
----------------- Step   340000 ----- CPU =    932.0316 (sec) ----------------
-TotEng   =     -3465.3068 KinEng   =       630.9968 Temp     =       290.7779 
-PotEng   =     -4096.3036 E_bond   =         2.1687 E_angle  =         1.1753 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       761.1948 
-E_coul   =     14565.2571 E_long   =    -19426.0996 Press    =      -288.4331 
-Volume   =     10811.1023 
-SHAKE stats (type/ave/delta) on step 341000
-  3 1.00002 5.3535e-06
-  4 109.47 0.000491729
----------------- Step   341000 ----- CPU =    934.8048 (sec) ----------------
-TotEng   =     -3427.4282 KinEng   =       626.3917 Temp     =       288.6558 
-PotEng   =     -4053.8198 E_bond   =         1.4694 E_angle  =         0.9931 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       691.7724 
-E_coul   =     14676.4901 E_long   =    -19424.5449 Press    =     -1588.6916 
-Volume   =     10772.3635 
-SHAKE stats (type/ave/delta) on step 342000
-  3 1.00007 4.86082e-06
-  4 109.47 0.000499773
----------------- Step   342000 ----- CPU =    937.5116 (sec) ----------------
-TotEng   =     -3446.7885 KinEng   =       584.2479 Temp     =       269.2350 
-PotEng   =     -4031.0364 E_bond   =         1.5278 E_angle  =         2.4472 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       756.7846 
-E_coul   =     14634.3461 E_long   =    -19426.1423 Press    =      -207.1691 
-Volume   =     10779.9054 
-SHAKE stats (type/ave/delta) on step 343000
-  3 0.999923 4.46915e-06
-  4 109.47 0.000380355
----------------- Step   343000 ----- CPU =    940.4524 (sec) ----------------
-TotEng   =     -3355.5319 KinEng   =       639.1250 Temp     =       294.5236 
-PotEng   =     -3994.6569 E_bond   =         3.4350 E_angle  =         0.9355 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       724.2685 
-E_coul   =     14700.6776 E_long   =    -19423.9735 Press    =      -472.6347 
-Volume   =     10964.4822 
-SHAKE stats (type/ave/delta) on step 344000
-  3 0.999964 6.79339e-06
-  4 109.47 0.000729753
----------------- Step   344000 ----- CPU =    943.3588 (sec) ----------------
-TotEng   =     -3363.5797 KinEng   =       646.3523 Temp     =       297.8541 
-PotEng   =     -4009.9320 E_bond   =         1.1827 E_angle  =         2.7215 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       815.4493 
-E_coul   =     14595.8597 E_long   =    -19425.1452 Press    =      1552.4426 
-Volume   =     10631.7683 
-SHAKE stats (type/ave/delta) on step 345000
-  3 0.999967 9.38277e-06
-  4 109.47 0.000841963
----------------- Step   345000 ----- CPU =    946.2807 (sec) ----------------
-TotEng   =     -3397.3538 KinEng   =       612.8131 Temp     =       282.3985 
-PotEng   =     -4010.1669 E_bond   =         2.7693 E_angle  =         2.3291 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       715.6886 
-E_coul   =     14695.4019 E_long   =    -19426.3558 Press    =      -523.5935 
-Volume   =     10770.0157 
-SHAKE stats (type/ave/delta) on step 346000
-  3 1.00008 6.06352e-06
-  4 109.47 0.000528923
----------------- Step   346000 ----- CPU =    949.2902 (sec) ----------------
-TotEng   =     -3343.6335 KinEng   =       656.5009 Temp     =       302.5309 
-PotEng   =     -4000.1344 E_bond   =         2.1777 E_angle  =         3.2250 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       684.7563 
-E_coul   =     14738.5581 E_long   =    -19428.8515 Press    =     -1200.3518 
-Volume   =     10897.2879 
-SHAKE stats (type/ave/delta) on step 347000
-  3 0.999956 3.97353e-06
-  4 109.47 0.000498939
----------------- Step   347000 ----- CPU =    952.0881 (sec) ----------------
-TotEng   =     -3315.7020 KinEng   =       671.2023 Temp     =       309.3056 
-PotEng   =     -3986.9043 E_bond   =         1.3619 E_angle  =         4.3771 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       746.6415 
-E_coul   =     14685.0711 E_long   =    -19424.3560 Press    =       227.9248 
-Volume   =     10949.1352 
-SHAKE stats (type/ave/delta) on step 348000
-  3 1.00016 6.31479e-06
-  4 109.47 0.000430793
----------------- Step   348000 ----- CPU =    954.7440 (sec) ----------------
-TotEng   =     -3357.7476 KinEng   =       658.6440 Temp     =       303.5184 
-PotEng   =     -4016.3916 E_bond   =         3.3643 E_angle  =         2.8220 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       742.5016 
-E_coul   =     14661.0088 E_long   =    -19426.0883 Press    =      -804.8654 
-Volume   =     11160.8839 
-SHAKE stats (type/ave/delta) on step 349000
-  3 0.999927 6.80583e-06
-  4 109.47 0.000947228
----------------- Step   349000 ----- CPU =    957.4692 (sec) ----------------
-TotEng   =     -3318.2753 KinEng   =       691.1726 Temp     =       318.5084 
-PotEng   =     -4009.4479 E_bond   =         0.4705 E_angle  =         1.8472 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       772.0779 
-E_coul   =     14641.5173 E_long   =    -19425.3608 Press    =      1077.0772 
-Volume   =     10497.3977 
-SHAKE stats (type/ave/delta) on step 350000
-  3 1.00015 1.09925e-05
-  4 109.47 0.000880203
----------------- Step   350000 ----- CPU =    960.3227 (sec) ----------------
-TotEng   =     -3355.9402 KinEng   =       633.3244 Temp     =       291.8506 
-PotEng   =     -3989.2646 E_bond   =         2.1862 E_angle  =         1.6978 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       753.1906 
-E_coul   =     14678.7775 E_long   =    -19425.1168 Press    =      -111.6754 
-Volume   =     11160.7991 
-SHAKE stats (type/ave/delta) on step 351000
-  3 1.00006 7.5569e-06
-  4 109.47 0.000578359
----------------- Step   351000 ----- CPU =    963.0714 (sec) ----------------
-TotEng   =     -3344.9547 KinEng   =       657.4851 Temp     =       302.9844 
-PotEng   =     -4002.4398 E_bond   =         2.4127 E_angle  =         0.9813 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       738.3822 
-E_coul   =     14680.7893 E_long   =    -19425.0053 Press    =        25.1025 
-Volume   =     10855.9200 
-SHAKE stats (type/ave/delta) on step 352000
-  3 1.00004 9.63628e-06
-  4 109.47 0.000958977
----------------- Step   352000 ----- CPU =    965.8271 (sec) ----------------
-TotEng   =     -3370.3772 KinEng   =       652.2389 Temp     =       300.5668 
-PotEng   =     -4022.6161 E_bond   =         2.1113 E_angle  =         1.3341 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       722.9433 
-E_coul   =     14675.4666 E_long   =    -19424.4713 Press    =      -637.2892 
-Volume   =     10805.9635 
-SHAKE stats (type/ave/delta) on step 353000
-  3 1.00007 6.18241e-06
-  4 109.47 0.000514083
----------------- Step   353000 ----- CPU =    968.7287 (sec) ----------------
-TotEng   =     -3389.7531 KinEng   =       649.6941 Temp     =       299.3941 
-PotEng   =     -4039.4472 E_bond   =         2.3242 E_angle  =         1.8255 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       735.0473 
-E_coul   =     14647.2966 E_long   =    -19425.9408 Press    =      -451.2404 
-Volume   =     10731.3807 
-SHAKE stats (type/ave/delta) on step 354000
-  3 0.999936 4.60732e-06
-  4 109.47 0.000392116
----------------- Step   354000 ----- CPU =    971.8510 (sec) ----------------
-TotEng   =     -3384.3631 KinEng   =       630.6328 Temp     =       290.6102 
-PotEng   =     -4014.9959 E_bond   =         0.9617 E_angle  =         1.4177 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       771.4219 
-E_coul   =     14635.8919 E_long   =    -19424.6891 Press    =       232.5829 
-Volume   =     10872.6814 
-SHAKE stats (type/ave/delta) on step 355000
-  3 0.999887 7.40565e-06
-  4 109.47 0.000829852
----------------- Step   355000 ----- CPU =    974.8144 (sec) ----------------
-TotEng   =     -3420.3779 KinEng   =       642.2648 Temp     =       295.9705 
-PotEng   =     -4062.6426 E_bond   =         1.2550 E_angle  =         1.3423 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       750.3037 
-E_coul   =     14610.1691 E_long   =    -19425.7127 Press    =      -423.1752 
-Volume   =     10850.3556 
-SHAKE stats (type/ave/delta) on step 356000
-  3 0.999959 5.19465e-06
-  4 109.47 0.000391242
----------------- Step   356000 ----- CPU =    977.6385 (sec) ----------------
-TotEng   =     -3369.4260 KinEng   =       671.3738 Temp     =       309.3846 
-PotEng   =     -4040.7998 E_bond   =         2.0808 E_angle  =         1.1008 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       751.2076 
-E_coul   =     14628.5735 E_long   =    -19423.7626 Press    =      -116.0612 
-Volume   =     10792.2451 
-SHAKE stats (type/ave/delta) on step 357000
-  3 0.999975 1.13089e-05
-  4 109.47 0.00103465
----------------- Step   357000 ----- CPU =    980.4823 (sec) ----------------
-TotEng   =     -3317.3317 KinEng   =       668.2509 Temp     =       307.9455 
-PotEng   =     -3985.5825 E_bond   =         0.9968 E_angle  =         2.1033 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       723.4371 
-E_coul   =     14713.8006 E_long   =    -19425.9203 Press    =       -15.0835 
-Volume   =     10794.8129 
-SHAKE stats (type/ave/delta) on step 358000
-  3 1.00018 1.18302e-05
-  4 109.47 0.000817996
----------------- Step   358000 ----- CPU =    983.2011 (sec) ----------------
-TotEng   =     -3384.1745 KinEng   =       638.0096 Temp     =       294.0096 
-PotEng   =     -4022.1841 E_bond   =         2.2415 E_angle  =         1.6803 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       727.6953 
-E_coul   =     14674.1924 E_long   =    -19427.9937 Press    =      -360.3002 
-Volume   =     10876.2444 
-SHAKE stats (type/ave/delta) on step 359000
-  3 0.999927 1.2036e-05
-  4 109.47 0.00109053
----------------- Step   359000 ----- CPU =    985.8925 (sec) ----------------
-TotEng   =     -3348.9039 KinEng   =       635.4777 Temp     =       292.8429 
-PotEng   =     -3984.3817 E_bond   =         2.0822 E_angle  =         1.7210 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       722.3375 
-E_coul   =     14716.2535 E_long   =    -19426.7759 Press    =      -572.8614 
-Volume   =     11094.7328 
-SHAKE stats (type/ave/delta) on step 360000
-  3 0.99995 3.36926e-06
-  4 109.47 0.000376886
----------------- Step   360000 ----- CPU =    988.6434 (sec) ----------------
-TotEng   =     -3374.5419 KinEng   =       640.6036 Temp     =       295.2050 
-PotEng   =     -4015.1456 E_bond   =         1.3451 E_angle  =         1.0648 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       755.7290 
-E_coul   =     14653.6756 E_long   =    -19426.9600 Press    =       128.4610 
-Volume   =     10883.6478 
-SHAKE stats (type/ave/delta) on step 361000
-  3 0.999907 4.2431e-06
-  4 109.47 0.000387356
----------------- Step   361000 ----- CPU =    991.3408 (sec) ----------------
-TotEng   =     -3402.8098 KinEng   =       620.7563 Temp     =       286.0589 
-PotEng   =     -4023.5660 E_bond   =         1.0592 E_angle  =         1.1654 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       784.5106 
-E_coul   =     14615.1900 E_long   =    -19425.4913 Press    =       336.6880 
-Volume   =     11033.5547 
-SHAKE stats (type/ave/delta) on step 362000
-  3 0.999986 1.48163e-05
-  4 109.47 0.0014896
----------------- Step   362000 ----- CPU =    993.9905 (sec) ----------------
-TotEng   =     -3368.1883 KinEng   =       666.6351 Temp     =       307.2009 
-PotEng   =     -4034.8234 E_bond   =         2.3007 E_angle  =         1.0393 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       768.3360 
-E_coul   =     14617.3588 E_long   =    -19423.8582 Press    =       120.5396 
-Volume   =     11127.3642 
-SHAKE stats (type/ave/delta) on step 363000
-  3 0.999942 5.60338e-06
-  4 109.47 0.000574612
----------------- Step   363000 ----- CPU =    996.6740 (sec) ----------------
-TotEng   =     -3437.1140 KinEng   =       621.3195 Temp     =       286.3184 
-PotEng   =     -4058.4335 E_bond   =         1.5282 E_angle  =         1.4043 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       787.4428 
-E_coul   =     14579.1662 E_long   =    -19427.9751 Press    =       347.3560 
-Volume   =     10686.6383 
-SHAKE stats (type/ave/delta) on step 364000
-  3 0.999874 4.71383e-06
-  4 109.47 0.000541957
----------------- Step   364000 ----- CPU =    999.5851 (sec) ----------------
-TotEng   =     -3361.1552 KinEng   =       639.0913 Temp     =       294.5081 
-PotEng   =     -4000.2464 E_bond   =         1.2420 E_angle  =         1.7805 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       839.3355 
-E_coul   =     14585.3733 E_long   =    -19427.9777 Press    =      2594.8275 
-Volume   =     10568.0486 
-SHAKE stats (type/ave/delta) on step 365000
-  3 0.999957 5.31289e-06
-  4 109.47 0.00046115
----------------- Step   365000 ----- CPU =   1002.4031 (sec) ----------------
-TotEng   =     -3309.7978 KinEng   =       693.3489 Temp     =       319.5112 
-PotEng   =     -4003.1467 E_bond   =         1.0273 E_angle  =         1.2090 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       705.7879 
-E_coul   =     14716.1329 E_long   =    -19427.3038 Press    =      -665.9786 
-Volume   =     10812.0866 
-SHAKE stats (type/ave/delta) on step 366000
-  3 0.999956 1.3881e-05
-  4 109.47 0.00078932
----------------- Step   366000 ----- CPU =   1005.0740 (sec) ----------------
-TotEng   =     -3350.2711 KinEng   =       634.9585 Temp     =       292.6036 
-PotEng   =     -3985.2296 E_bond   =         1.2498 E_angle  =         1.6557 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       698.1895 
-E_coul   =     14739.1368 E_long   =    -19425.4613 Press    =      -883.1577 
-Volume   =     10937.0406 
-SHAKE stats (type/ave/delta) on step 367000
-  3 1.00004 9.37201e-06
-  4 109.47 0.000687279
----------------- Step   367000 ----- CPU =   1007.7823 (sec) ----------------
-TotEng   =     -3343.4361 KinEng   =       653.8765 Temp     =       301.3214 
-PotEng   =     -3997.3125 E_bond   =         1.5715 E_angle  =         1.6985 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       732.5315 
-E_coul   =     14695.7540 E_long   =    -19428.8679 Press    =       394.4486 
-Volume   =     10582.0253 
-SHAKE stats (type/ave/delta) on step 368000
-  3 0.999899 9.83612e-06
-  4 109.47 0.000828719
----------------- Step   368000 ----- CPU =   1010.5426 (sec) ----------------
-TotEng   =     -3423.6135 KinEng   =       648.0931 Temp     =       298.6563 
-PotEng   =     -4071.7066 E_bond   =         1.7784 E_angle  =         1.0615 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       777.6925 
-E_coul   =     14574.1745 E_long   =    -19426.4135 Press    =       342.2471 
-Volume   =     10579.2433 
-SHAKE stats (type/ave/delta) on step 369000
-  3 1.00004 4.83706e-06
-  4 109.47 0.000482301
----------------- Step   369000 ----- CPU =   1013.2050 (sec) ----------------
-TotEng   =     -3340.8022 KinEng   =       652.8330 Temp     =       300.8406 
-PotEng   =     -3993.6352 E_bond   =         2.5670 E_angle  =         1.9190 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       674.2401 
-E_coul   =     14753.4989 E_long   =    -19425.8602 Press    =     -1492.1514 
-Volume   =     11021.4108 
-SHAKE stats (type/ave/delta) on step 370000
-  3 1.0001 7.9108e-06
-  4 109.47 0.000862086
----------------- Step   370000 ----- CPU =   1016.0366 (sec) ----------------
-TotEng   =     -3385.9422 KinEng   =       640.0225 Temp     =       294.9372 
-PotEng   =     -4025.9647 E_bond   =         1.8132 E_angle  =         1.6846 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       777.7052 
-E_coul   =     14621.2078 E_long   =    -19428.3756 Press    =       491.8110 
-Volume   =     10871.5233 
-SHAKE stats (type/ave/delta) on step 371000
-  3 1.00007 6.4175e-06
-  4 109.47 0.000705718
----------------- Step   371000 ----- CPU =   1018.7315 (sec) ----------------
-TotEng   =     -3366.2978 KinEng   =       652.3080 Temp     =       300.5986 
-PotEng   =     -4018.6058 E_bond   =         2.0434 E_angle  =         1.6865 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       821.6408 
-E_coul   =     14582.9704 E_long   =    -19426.9468 Press    =      1436.9363 
-Volume   =     10803.2300 
-SHAKE stats (type/ave/delta) on step 372000
-  3 0.999973 5.23571e-06
-  4 109.47 0.000349208
----------------- Step   372000 ----- CPU =   1021.3062 (sec) ----------------
-TotEng   =     -3382.8700 KinEng   =       638.3420 Temp     =       294.1628 
-PotEng   =     -4021.2120 E_bond   =         0.5804 E_angle  =         2.6318 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       769.0825 
-E_coul   =     14630.8687 E_long   =    -19424.3755 Press    =       468.8486 
-Volume   =     10735.6910 
-SHAKE stats (type/ave/delta) on step 373000
-  3 0.999953 3.7237e-06
-  4 109.47 0.000354921
----------------- Step   373000 ----- CPU =   1023.8533 (sec) ----------------
-TotEng   =     -3352.7760 KinEng   =       672.5773 Temp     =       309.9392 
-PotEng   =     -4025.3533 E_bond   =         1.9122 E_angle  =         1.8323 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       753.9675 
-E_coul   =     14643.4886 E_long   =    -19426.5539 Press    =       175.6769 
-Volume   =     10895.5737 
-SHAKE stats (type/ave/delta) on step 374000
-  3 0.999965 6.42626e-06
-  4 109.47 0.000521615
----------------- Step   374000 ----- CPU =   1026.4980 (sec) ----------------
-TotEng   =     -3410.9894 KinEng   =       662.2993 Temp     =       305.2029 
-PotEng   =     -4073.2888 E_bond   =         2.1075 E_angle  =         1.3618 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       792.1463 
-E_coul   =     14558.9899 E_long   =    -19427.8942 Press    =       949.6457 
-Volume   =     10509.0448 
-SHAKE stats (type/ave/delta) on step 375000
-  3 1.00006 8.75347e-06
-  4 109.47 0.00070132
----------------- Step   375000 ----- CPU =   1029.2254 (sec) ----------------
-TotEng   =     -3347.6577 KinEng   =       678.1542 Temp     =       312.5092 
-PotEng   =     -4025.8119 E_bond   =         2.4399 E_angle  =         2.0577 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       781.0984 
-E_coul   =     14616.4339 E_long   =    -19427.8418 Press    =       436.3479 
-Volume   =     10765.0059 
-SHAKE stats (type/ave/delta) on step 376000
-  3 0.999998 8.65825e-06
-  4 109.47 0.000768737
----------------- Step   376000 ----- CPU =   1032.2664 (sec) ----------------
-TotEng   =     -3425.4025 KinEng   =       637.5838 Temp     =       293.8134 
-PotEng   =     -4062.9863 E_bond   =         1.7790 E_angle  =         2.1008 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       805.4535 
-E_coul   =     14553.6074 E_long   =    -19425.9270 Press    =       458.8400 
-Volume   =     11034.8925 
-SHAKE stats (type/ave/delta) on step 377000
-  3 0.99999 1.11108e-05
-  4 109.47 0.000844317
----------------- Step   377000 ----- CPU =   1035.4378 (sec) ----------------
-TotEng   =     -3405.5247 KinEng   =       638.0574 Temp     =       294.0316 
-PotEng   =     -4043.5821 E_bond   =         1.8431 E_angle  =         2.3991 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       701.5240 
-E_coul   =     14680.3487 E_long   =    -19429.6971 Press    =     -1537.3709 
-Volume   =     11068.4071 
-SHAKE stats (type/ave/delta) on step 378000
-  3 0.999966 5.28521e-06
-  4 109.47 0.000378527
----------------- Step   378000 ----- CPU =   1038.4045 (sec) ----------------
-TotEng   =     -3394.2261 KinEng   =       648.5119 Temp     =       298.8493 
-PotEng   =     -4042.7380 E_bond   =         0.3274 E_angle  =         2.6915 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       817.3830 
-E_coul   =     14560.4083 E_long   =    -19423.5482 Press    =      1365.5790 
-Volume   =     10747.7884 
-SHAKE stats (type/ave/delta) on step 379000
-  3 0.999939 4.72519e-06
-  4 109.47 0.000448313
----------------- Step   379000 ----- CPU =   1041.4675 (sec) ----------------
-TotEng   =     -3367.4380 KinEng   =       677.4568 Temp     =       312.1878 
-PotEng   =     -4044.8948 E_bond   =         3.4326 E_angle  =         3.5253 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       784.2503 
-E_coul   =     14590.9969 E_long   =    -19427.1000 Press    =        90.1357 
-Volume   =     11040.1985 
-SHAKE stats (type/ave/delta) on step 380000
-  3 0.999964 1.30643e-05
-  4 109.47 0.00135097
----------------- Step   380000 ----- CPU =   1044.4183 (sec) ----------------
-TotEng   =     -3389.1163 KinEng   =       634.5546 Temp     =       292.4175 
-PotEng   =     -4023.6709 E_bond   =         2.0368 E_angle  =         3.0102 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       748.8357 
-E_coul   =     14649.9973 E_long   =    -19427.5509 Press    =        70.0435 
-Volume   =     10736.7989 
-SHAKE stats (type/ave/delta) on step 381000
-  3 1.00003 5.06915e-06
-  4 109.47 0.000458842
----------------- Step   381000 ----- CPU =   1047.3343 (sec) ----------------
-TotEng   =     -3366.3957 KinEng   =       678.2119 Temp     =       312.5358 
-PotEng   =     -4044.6076 E_bond   =         2.7152 E_angle  =         2.4582 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       775.5701 
-E_coul   =     14597.7688 E_long   =    -19423.1198 Press    =        41.5081 
-Volume   =     10841.1280 
-SHAKE stats (type/ave/delta) on step 382000
-  3 1.00004 3.65738e-06
-  4 109.47 0.000387635
----------------- Step   382000 ----- CPU =   1050.2095 (sec) ----------------
-TotEng   =     -3387.2479 KinEng   =       687.5237 Temp     =       316.8269 
-PotEng   =     -4074.7716 E_bond   =         2.5210 E_angle  =         1.1607 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       831.4019 
-E_coul   =     14519.3178 E_long   =    -19429.1729 Press    =      1528.2627 
-Volume   =     10705.2665 
-SHAKE stats (type/ave/delta) on step 383000
-  3 1.00001 6.59058e-06
-  4 109.47 0.000616247
----------------- Step   383000 ----- CPU =   1052.9916 (sec) ----------------
-TotEng   =     -3333.6452 KinEng   =       651.8304 Temp     =       300.3786 
-PotEng   =     -3985.4757 E_bond   =         3.7738 E_angle  =         1.6637 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       721.3340 
-E_coul   =     14713.1051 E_long   =    -19425.3522 Press    =      -634.8926 
-Volume   =     11151.7337 
-SHAKE stats (type/ave/delta) on step 384000
-  3 0.999955 5.51137e-06
-  4 109.47 0.000462069
----------------- Step   384000 ----- CPU =   1055.9361 (sec) ----------------
-TotEng   =     -3344.2607 KinEng   =       666.4075 Temp     =       307.0960 
-PotEng   =     -4010.6681 E_bond   =         2.1051 E_angle  =         2.5780 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       782.6088 
-E_coul   =     14628.8847 E_long   =    -19426.8447 Press    =       544.4750 
-Volume   =     10816.8238 
-SHAKE stats (type/ave/delta) on step 385000
-  3 0.999961 1.40823e-05
-  4 109.47 0.00205023
----------------- Step   385000 ----- CPU =   1058.7779 (sec) ----------------
-TotEng   =     -3362.5475 KinEng   =       616.0210 Temp     =       283.8768 
-PotEng   =     -3978.5685 E_bond   =         2.5686 E_angle  =         2.1361 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       768.5613 
-E_coul   =     14676.9090 E_long   =    -19428.7436 Press    =       771.6954 
-Volume   =     10849.9417 
-SHAKE stats (type/ave/delta) on step 386000
-  3 1.00002 4.85799e-06
-  4 109.47 0.000400797
----------------- Step   386000 ----- CPU =   1061.6157 (sec) ----------------
-TotEng   =     -3386.9049 KinEng   =       617.9972 Temp     =       284.7874 
-PotEng   =     -4004.9021 E_bond   =         1.7357 E_angle  =         1.5261 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       733.3101 
-E_coul   =     14685.2712 E_long   =    -19426.7452 Press    =      -327.7803 
-Volume   =     10734.8624 
-SHAKE stats (type/ave/delta) on step 387000
-  3 0.999877 4.24985e-06
-  4 109.47 0.00035037
----------------- Step   387000 ----- CPU =   1064.4792 (sec) ----------------
-TotEng   =     -3402.6030 KinEng   =       618.3072 Temp     =       284.9303 
-PotEng   =     -4020.9101 E_bond   =         2.0182 E_angle  =         2.8740 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       732.0757 
-E_coul   =     14667.4460 E_long   =    -19425.3241 Press    =      -744.7448 
-Volume   =     10890.0521 
-SHAKE stats (type/ave/delta) on step 388000
-  3 1.00018 5.01421e-06
-  4 109.47 0.000405954
----------------- Step   388000 ----- CPU =   1067.3261 (sec) ----------------
-TotEng   =     -3383.4340 KinEng   =       661.2656 Temp     =       304.7265 
-PotEng   =     -4044.6996 E_bond   =         1.9468 E_angle  =         1.3774 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       739.4941 
-E_coul   =     14638.6663 E_long   =    -19426.1843 Press    =      -381.6593 
-Volume   =     10724.6407 
-SHAKE stats (type/ave/delta) on step 389000
-  3 1.00001 7.54855e-06
-  4 109.47 0.000553206
----------------- Step   389000 ----- CPU =   1070.2151 (sec) ----------------
-TotEng   =     -3332.9147 KinEng   =       652.6714 Temp     =       300.7661 
-PotEng   =     -3985.5861 E_bond   =         1.9941 E_angle  =         1.4710 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       693.5492 
-E_coul   =     14743.6397 E_long   =    -19426.2402 Press    =      -813.7741 
-Volume   =     10840.9242 
-SHAKE stats (type/ave/delta) on step 390000
-  3 1.00013 3.37653e-06
-  4 109.47 0.000374206
----------------- Step   390000 ----- CPU =   1072.9715 (sec) ----------------
-TotEng   =     -3372.9060 KinEng   =       681.2345 Temp     =       313.9286 
-PotEng   =     -4054.1405 E_bond   =         2.6356 E_angle  =         3.2664 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       780.4115 
-E_coul   =     14586.0441 E_long   =    -19426.4980 Press    =       294.5580 
-Volume   =     10993.0344 
-SHAKE stats (type/ave/delta) on step 391000
-  3 1.00001 1.1805e-05
-  4 109.47 0.0011139
----------------- Step   391000 ----- CPU =   1075.7279 (sec) ----------------
-TotEng   =     -3422.2424 KinEng   =       661.0994 Temp     =       304.6499 
-PotEng   =     -4083.3417 E_bond   =         1.8191 E_angle  =         3.5147 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       715.6338 
-E_coul   =     14622.8891 E_long   =    -19427.1984 Press    =     -1310.3372 
-Volume   =     10842.2095 
-SHAKE stats (type/ave/delta) on step 392000
-  3 0.999982 3.56244e-06
-  4 109.47 0.000378257
----------------- Step   392000 ----- CPU =   1078.4655 (sec) ----------------
-TotEng   =     -3292.5023 KinEng   =       657.3993 Temp     =       302.9448 
-PotEng   =     -3949.9016 E_bond   =         2.3573 E_angle  =         1.8380 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       732.5157 
-E_coul   =     14738.8380 E_long   =    -19425.4506 Press    =       129.4521 
-Volume   =     10819.0023 
-SHAKE stats (type/ave/delta) on step 393000
-  3 1.00017 4.50419e-06
-  4 109.47 0.000357961
----------------- Step   393000 ----- CPU =   1081.3753 (sec) ----------------
-TotEng   =     -3367.1888 KinEng   =       641.8355 Temp     =       295.7727 
-PotEng   =     -4009.0243 E_bond   =         2.4928 E_angle  =         1.5620 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       731.7040 
-E_coul   =     14680.8337 E_long   =    -19425.6169 Press    =      -589.7719 
-Volume   =     10953.0949 
-SHAKE stats (type/ave/delta) on step 394000
-  3 0.999958 4.63952e-06
-  4 109.47 0.000418882
----------------- Step   394000 ----- CPU =   1084.1303 (sec) ----------------
-TotEng   =     -3408.4506 KinEng   =       659.0288 Temp     =       303.6958 
-PotEng   =     -4067.4794 E_bond   =         0.5692 E_angle  =         2.1277 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       784.9190 
-E_coul   =     14572.8715 E_long   =    -19427.9668 Press    =      -305.7753 
-Volume   =     11200.3677 
-SHAKE stats (type/ave/delta) on step 395000
-  3 0.999932 1.203e-05
-  4 109.47 0.000882764
----------------- Step   395000 ----- CPU =   1086.7501 (sec) ----------------
-TotEng   =     -3376.0848 KinEng   =       646.0235 Temp     =       297.7026 
-PotEng   =     -4022.1083 E_bond   =         1.8325 E_angle  =         4.4477 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       828.9789 
-E_coul   =     14567.8873 E_long   =    -19425.2547 Press    =      1124.1461 
-Volume   =     11010.8350 
-SHAKE stats (type/ave/delta) on step 396000
-  3 1.00006 7.1423e-06
-  4 109.47 0.000778171
----------------- Step   396000 ----- CPU =   1089.5062 (sec) ----------------
-TotEng   =     -3293.7742 KinEng   =       673.8621 Temp     =       310.5313 
-PotEng   =     -3967.6363 E_bond   =         2.6694 E_angle  =         2.0128 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       721.3929 
-E_coul   =     14729.6781 E_long   =    -19423.3894 Press    =       -97.5572 
-Volume   =     11032.4777 
-SHAKE stats (type/ave/delta) on step 397000
-  3 0.999967 3.76661e-06
-  4 109.47 0.000375315
----------------- Step   397000 ----- CPU =   1092.3552 (sec) ----------------
-TotEng   =     -3367.3798 KinEng   =       636.8403 Temp     =       293.4708 
-PotEng   =     -4004.2201 E_bond   =         2.2951 E_angle  =         3.3705 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       723.4695 
-E_coul   =     14693.1000 E_long   =    -19426.4551 Press    =      -401.8800 
-Volume   =     10762.8764 
-SHAKE stats (type/ave/delta) on step 398000
-  3 0.999923 6.37188e-06
-  4 109.47 0.000496924
----------------- Step   398000 ----- CPU =   1095.2384 (sec) ----------------
-TotEng   =     -3453.5692 KinEng   =       620.8768 Temp     =       286.1144 
-PotEng   =     -4074.4460 E_bond   =         2.0891 E_angle  =         3.3469 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       768.6552 
-E_coul   =     14578.2350 E_long   =    -19426.7721 Press    =      -268.1344 
-Volume   =     10918.0819 
-SHAKE stats (type/ave/delta) on step 399000
-  3 1.00008 1.01306e-05
-  4 109.47 0.000871496
----------------- Step   399000 ----- CPU =   1097.9283 (sec) ----------------
-TotEng   =     -3375.2304 KinEng   =       656.9627 Temp     =       302.7437 
-PotEng   =     -4032.1932 E_bond   =         1.9678 E_angle  =         2.4628 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       770.3551 
-E_coul   =     14619.0313 E_long   =    -19426.0101 Press    =       120.6803 
-Volume   =     10946.4087 
-SHAKE stats (type/ave/delta) on step 400000
-  3 1.00004 1.09352e-05
-  4 109.47 0.00092535
----------------- Step   400000 ----- CPU =   1100.9502 (sec) ----------------
-TotEng   =     -3349.6381 KinEng   =       689.6400 Temp     =       317.8021 
-PotEng   =     -4039.2781 E_bond   =         3.0306 E_angle  =         2.9615 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       744.9879 
-E_coul   =     14637.5133 E_long   =    -19427.7713 Press    =      -369.3134 
-Volume   =     11050.4134 
-SHAKE stats (type/ave/delta) on step 401000
-  3 1.00008 3.42241e-06
-  4 109.47 0.000379263
----------------- Step   401000 ----- CPU =   1103.9793 (sec) ----------------
-TotEng   =     -3343.7750 KinEng   =       699.2999 Temp     =       322.2536 
-PotEng   =     -4043.0748 E_bond   =         1.4865 E_angle  =         2.2318 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       771.5024 
-E_coul   =     14607.6492 E_long   =    -19425.9447 Press    =       235.3921 
-Volume   =     10938.6778 
-SHAKE stats (type/ave/delta) on step 402000
-  3 0.999912 6.50699e-06
-  4 109.47 0.000681172
----------------- Step   402000 ----- CPU =   1106.9983 (sec) ----------------
-TotEng   =     -3350.8337 KinEng   =       644.9895 Temp     =       297.2261 
-PotEng   =     -3995.8232 E_bond   =         2.0836 E_angle  =         4.0515 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       778.3509 
-E_coul   =     14648.2988 E_long   =    -19428.6080 Press    =       374.8415 
-Volume   =     11008.8510 
-SHAKE stats (type/ave/delta) on step 403000
-  3 0.999981 8.19197e-06
-  4 109.47 0.000786065
----------------- Step   403000 ----- CPU =   1109.9616 (sec) ----------------
-TotEng   =     -3322.4326 KinEng   =       654.7230 Temp     =       301.7115 
-PotEng   =     -3977.1556 E_bond   =         1.5238 E_angle  =         1.4380 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       770.0563 
-E_coul   =     14671.2696 E_long   =    -19421.4433 Press    =       862.9372 
-Volume   =     10868.1868 
-SHAKE stats (type/ave/delta) on step 404000
-  3 0.999924 3.83106e-06
-  4 109.47 0.000392136
----------------- Step   404000 ----- CPU =   1112.7564 (sec) ----------------
-TotEng   =     -3348.6512 KinEng   =       633.2002 Temp     =       291.7934 
-PotEng   =     -3981.8514 E_bond   =         3.3457 E_angle  =         3.8237 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       765.2346 
-E_coul   =     14674.9712 E_long   =    -19429.2267 Press    =       551.4720 
-Volume   =     10854.6410 
-SHAKE stats (type/ave/delta) on step 405000
-  3 1.00009 3.8719e-06
-  4 109.47 0.00036327
----------------- Step   405000 ----- CPU =   1115.6663 (sec) ----------------
-TotEng   =     -3428.6372 KinEng   =       658.5549 Temp     =       303.4774 
-PotEng   =     -4087.1921 E_bond   =         2.0136 E_angle  =         1.3321 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       774.2354 
-E_coul   =     14564.7310 E_long   =    -19429.5042 Press    =       218.2646 
-Volume   =     10704.3313 
-SHAKE stats (type/ave/delta) on step 406000
-  3 1.00002 8.26541e-06
-  4 109.47 0.000891009
----------------- Step   406000 ----- CPU =   1118.3937 (sec) ----------------
-TotEng   =     -3344.3257 KinEng   =       658.1247 Temp     =       303.2791 
-PotEng   =     -4002.4504 E_bond   =         2.4392 E_angle  =         4.0647 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       669.8992 
-E_coul   =     14747.4327 E_long   =    -19426.2861 Press    =     -1489.9867 
-Volume   =     10988.9306 
-SHAKE stats (type/ave/delta) on step 407000
-  3 1.00011 8.52941e-06
-  4 109.47 0.00055335
----------------- Step   407000 ----- CPU =   1121.0728 (sec) ----------------
-TotEng   =     -3396.5700 KinEng   =       643.8241 Temp     =       296.6891 
-PotEng   =     -4040.3941 E_bond   =         3.4429 E_angle  =         4.1999 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       766.0476 
-E_coul   =     14613.5802 E_long   =    -19427.6647 Press    =       148.6579 
-Volume   =     10952.9306 
-SHAKE stats (type/ave/delta) on step 408000
-  3 1.00008 3.6182e-06
-  4 109.47 0.000525972
----------------- Step   408000 ----- CPU =   1123.7344 (sec) ----------------
-TotEng   =     -3316.7864 KinEng   =       640.7044 Temp     =       295.2514 
-PotEng   =     -3957.4908 E_bond   =         2.4000 E_angle  =         5.1736 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       735.8000 
-E_coul   =     14724.6359 E_long   =    -19425.5003 Press    =       159.8041 
-Volume   =     10982.5200 
-SHAKE stats (type/ave/delta) on step 409000
-  3 0.999898 6.81336e-06
-  4 109.47 0.000625883
----------------- Step   409000 ----- CPU =   1126.6573 (sec) ----------------
-TotEng   =     -3370.4414 KinEng   =       659.3758 Temp     =       303.8556 
-PotEng   =     -4029.8172 E_bond   =         0.9602 E_angle  =         2.2960 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       750.8310 
-E_coul   =     14643.1401 E_long   =    -19427.0445 Press    =      -173.9817 
-Volume   =     10855.0572 
-SHAKE stats (type/ave/delta) on step 410000
-  3 1.00004 1.08361e-05
-  4 109.47 0.00100023
----------------- Step   410000 ----- CPU =   1129.4017 (sec) ----------------
-TotEng   =     -3396.7742 KinEng   =       637.1589 Temp     =       293.6176 
-PotEng   =     -4033.9331 E_bond   =         3.3650 E_angle  =         2.5187 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       763.7050 
-E_coul   =     14621.2732 E_long   =    -19424.7950 Press    =      -157.6064 
-Volume   =     10931.8441 
-SHAKE stats (type/ave/delta) on step 411000
-  3 1.00002 4.49458e-06
-  4 109.47 0.000574718
----------------- Step   411000 ----- CPU =   1132.0678 (sec) ----------------
-TotEng   =     -3410.8765 KinEng   =       651.2794 Temp     =       300.1247 
-PotEng   =     -4062.1560 E_bond   =         4.7419 E_angle  =         2.2658 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       766.2976 
-E_coul   =     14585.2441 E_long   =    -19420.7054 Press    =        66.6499 
-Volume   =     10749.9010 
-SHAKE stats (type/ave/delta) on step 412000
-  3 1.00016 1.15392e-05
-  4 109.47 0.00117203
----------------- Step   412000 ----- CPU =   1134.6362 (sec) ----------------
-TotEng   =     -3406.1187 KinEng   =       628.2743 Temp     =       289.5234 
-PotEng   =     -4034.3930 E_bond   =         1.4203 E_angle  =         4.2064 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       770.2168 
-E_coul   =     14616.6145 E_long   =    -19426.8511 Press    =      -379.8649 
-Volume   =     11110.4548 
-SHAKE stats (type/ave/delta) on step 413000
-  3 0.999982 6.97546e-06
-  4 109.47 0.000579132
----------------- Step   413000 ----- CPU =   1137.2052 (sec) ----------------
-TotEng   =     -3339.9394 KinEng   =       671.7060 Temp     =       309.5377 
-PotEng   =     -4011.6454 E_bond   =         1.5940 E_angle  =         5.0973 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       794.1502 
-E_coul   =     14609.7780 E_long   =    -19422.2649 Press    =       101.1116 
-Volume   =     11240.2735 
-SHAKE stats (type/ave/delta) on step 414000
-  3 1.00005 7.13798e-06
-  4 109.47 0.000533517
----------------- Step   414000 ----- CPU =   1139.9369 (sec) ----------------
-TotEng   =     -3416.5079 KinEng   =       647.3905 Temp     =       298.3326 
-PotEng   =     -4063.8984 E_bond   =         2.7959 E_angle  =         3.9286 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       755.1842 
-E_coul   =     14600.2569 E_long   =    -19426.0640 Press    =      -208.9998 
-Volume   =     10708.7448 
-SHAKE stats (type/ave/delta) on step 415000
-  3 0.99996 3.87748e-06
-  4 109.47 0.000368664
----------------- Step   415000 ----- CPU =   1142.8646 (sec) ----------------
-TotEng   =     -3340.6533 KinEng   =       659.6619 Temp     =       303.9875 
-PotEng   =     -4000.3152 E_bond   =         1.8546 E_angle  =         4.7029 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       748.3937 
-E_coul   =     14672.9507 E_long   =    -19428.2172 Press    =       617.0613 
-Volume   =     10636.2785 
-SHAKE stats (type/ave/delta) on step 416000
-  3 1.00005 4.00301e-06
-  4 109.47 0.000374207
----------------- Step   416000 ----- CPU =   1145.8943 (sec) ----------------
-TotEng   =     -3374.2795 KinEng   =       652.3137 Temp     =       300.6013 
-PotEng   =     -4026.5932 E_bond   =         1.1129 E_angle  =         5.4995 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       821.0088 
-E_coul   =     14573.6990 E_long   =    -19427.9135 Press    =      1298.8224 
-Volume   =     10818.3767 
-SHAKE stats (type/ave/delta) on step 417000
-  3 1.00016 4.49757e-06
-  4 109.47 0.000411674
----------------- Step   417000 ----- CPU =   1148.8010 (sec) ----------------
-TotEng   =     -3342.9520 KinEng   =       670.5122 Temp     =       308.9876 
-PotEng   =     -4013.4642 E_bond   =         1.4428 E_angle  =         3.5414 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       784.1633 
-E_coul   =     14623.7306 E_long   =    -19426.3423 Press    =       653.5681 
-Volume   =     10857.5783 
-SHAKE stats (type/ave/delta) on step 418000
-  3 1.00013 9.49803e-06
-  4 109.47 0.000744799
----------------- Step   418000 ----- CPU =   1151.7066 (sec) ----------------
-TotEng   =     -3431.3397 KinEng   =       617.4501 Temp     =       284.5353 
-PotEng   =     -4048.7898 E_bond   =         1.3411 E_angle  =         5.4925 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       762.4965 
-E_coul   =     14609.4904 E_long   =    -19427.6103 Press    =        19.2810 
-Volume   =     10868.6024 
-SHAKE stats (type/ave/delta) on step 419000
-  3 1.00001 9.08669e-06
-  4 109.47 0.000746642
----------------- Step   419000 ----- CPU =   1154.6335 (sec) ----------------
-TotEng   =     -3425.9111 KinEng   =       646.7594 Temp     =       298.0417 
-PotEng   =     -4072.6705 E_bond   =         3.5924 E_angle  =         4.4959 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       768.2709 
-E_coul   =     14578.0660 E_long   =    -19427.0957 Press    =      -442.0660 
-Volume   =     10926.0072 
-SHAKE stats (type/ave/delta) on step 420000
-  3 0.999951 3.76947e-06
-  4 109.47 0.000404234
----------------- Step   420000 ----- CPU =   1157.4688 (sec) ----------------
-TotEng   =     -3371.3210 KinEng   =       620.8381 Temp     =       286.0966 
-PotEng   =     -3992.1591 E_bond   =         1.5900 E_angle  =         6.1944 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       758.5937 
-E_coul   =     14666.5423 E_long   =    -19425.0795 Press    =       426.2987 
-Volume   =     10668.4878 
-SHAKE stats (type/ave/delta) on step 421000
-  3 0.999962 1.00848e-05
-  4 109.47 0.000830493
----------------- Step   421000 ----- CPU =   1160.1769 (sec) ----------------
-TotEng   =     -3403.1488 KinEng   =       655.7663 Temp     =       302.1923 
-PotEng   =     -4058.9151 E_bond   =         2.7415 E_angle  =         3.1939 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       775.0427 
-E_coul   =     14586.0600 E_long   =    -19425.9532 Press    =       754.5985 
-Volume   =     10567.2395 
-SHAKE stats (type/ave/delta) on step 422000
-  3 0.999989 1.36509e-05
-  4 109.47 0.00152704
----------------- Step   422000 ----- CPU =   1162.8889 (sec) ----------------
-TotEng   =     -3393.5817 KinEng   =       638.6349 Temp     =       294.2978 
-PotEng   =     -4032.2166 E_bond   =         4.0579 E_angle  =         3.9247 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       775.1272 
-E_coul   =     14611.0770 E_long   =    -19426.4034 Press    =        11.3653 
-Volume   =     11124.8761 
-SHAKE stats (type/ave/delta) on step 423000
-  3 1.00011 6.41591e-06
-  4 109.47 0.000509213
----------------- Step   423000 ----- CPU =   1165.5558 (sec) ----------------
-TotEng   =     -3308.2932 KinEng   =       676.8120 Temp     =       311.8907 
-PotEng   =     -3985.1052 E_bond   =         1.9128 E_angle  =         3.1085 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       702.7374 
-E_coul   =     14733.7613 E_long   =    -19426.6252 Press    =      -408.2876 
-Volume   =     10687.2719 
-SHAKE stats (type/ave/delta) on step 424000
-  3 0.999873 8.20179e-06
-  4 109.47 0.000746268
----------------- Step   424000 ----- CPU =   1168.2763 (sec) ----------------
-TotEng   =     -3365.0444 KinEng   =       672.4122 Temp     =       309.8631 
-PotEng   =     -4037.4566 E_bond   =         0.8675 E_angle  =         7.0740 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       806.5616 
-E_coul   =     14574.9181 E_long   =    -19426.8778 Press    =       850.0241 
-Volume   =     10864.8575 
-SHAKE stats (type/ave/delta) on step 425000
-  3 1.00008 9.40309e-06
-  4 109.47 0.000923295
----------------- Step   425000 ----- CPU =   1171.0942 (sec) ----------------
-TotEng   =     -3351.8357 KinEng   =       650.4293 Temp     =       299.7329 
-PotEng   =     -4002.2650 E_bond   =         1.6989 E_angle  =         4.6226 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       768.9863 
-E_coul   =     14647.8332 E_long   =    -19425.4060 Press    =       469.5785 
-Volume   =     10890.6755 
-SHAKE stats (type/ave/delta) on step 426000
-  3 0.999978 5.52214e-06
-  4 109.47 0.000422536
----------------- Step   426000 ----- CPU =   1173.7420 (sec) ----------------
-TotEng   =     -3427.6897 KinEng   =       637.8398 Temp     =       293.9313 
-PotEng   =     -4065.5294 E_bond   =         2.3751 E_angle  =         6.0020 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       798.2584 
-E_coul   =     14556.5734 E_long   =    -19428.7384 Press    =       588.3998 
-Volume   =     10801.6343 
-SHAKE stats (type/ave/delta) on step 427000
-  3 0.99994 3.87291e-06
-  4 109.47 0.000369259
----------------- Step   427000 ----- CPU =   1176.3219 (sec) ----------------
-TotEng   =     -3372.3935 KinEng   =       658.6663 Temp     =       303.5287 
-PotEng   =     -4031.0598 E_bond   =         3.9028 E_angle  =         2.6851 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       745.7848 
-E_coul   =     14643.5288 E_long   =    -19426.9613 Press    =      -454.7070 
-Volume   =     10971.2468 
-SHAKE stats (type/ave/delta) on step 428000
-  3 0.999944 7.06494e-06
-  4 109.47 0.000607527
----------------- Step   428000 ----- CPU =   1178.8959 (sec) ----------------
-TotEng   =     -3396.4523 KinEng   =       626.1929 Temp     =       288.5642 
-PotEng   =     -4022.6451 E_bond   =         2.0182 E_angle  =         3.6248 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       741.1183 
-E_coul   =     14656.4541 E_long   =    -19425.8605 Press    =      -614.9366 
-Volume   =     11173.7490 
-SHAKE stats (type/ave/delta) on step 429000
-  3 0.999971 3.77781e-06
-  4 109.47 0.000349605
----------------- Step   429000 ----- CPU =   1181.7505 (sec) ----------------
-TotEng   =     -3375.3571 KinEng   =       672.3950 Temp     =       309.8552 
-PotEng   =     -4047.7521 E_bond   =         2.0961 E_angle  =         6.3693 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       774.9529 
-E_coul   =     14597.6244 E_long   =    -19428.7948 Press    =       518.3439 
-Volume   =     10714.0520 
-SHAKE stats (type/ave/delta) on step 430000
-  3 0.999983 3.47568e-06
-  4 109.47 0.000383346
----------------- Step   430000 ----- CPU =   1184.6405 (sec) ----------------
-TotEng   =     -3407.2413 KinEng   =       661.7490 Temp     =       304.9493 
-PotEng   =     -4068.9904 E_bond   =         1.8033 E_angle  =         5.0003 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       694.8728 
-E_coul   =     14655.5014 E_long   =    -19426.1682 Press    =     -1833.8659 
-Volume   =     10754.2847 
-SHAKE stats (type/ave/delta) on step 431000
-  3 0.999981 4.68904e-06
-  4 109.47 0.000414534
----------------- Step   431000 ----- CPU =   1187.6624 (sec) ----------------
-TotEng   =     -3351.7183 KinEng   =       647.7628 Temp     =       298.5041 
-PotEng   =     -3999.4810 E_bond   =         2.7292 E_angle  =         3.0149 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       733.0634 
-E_coul   =     14688.9404 E_long   =    -19427.2289 Press    =      -583.8676 
-Volume   =     10997.3071 
-SHAKE stats (type/ave/delta) on step 432000
-  3 0.999949 4.09241e-06
-  4 109.47 0.000575814
----------------- Step   432000 ----- CPU =   1190.7717 (sec) ----------------
-TotEng   =     -3399.4752 KinEng   =       650.4416 Temp     =       299.7386 
-PotEng   =     -4049.9168 E_bond   =         3.6025 E_angle  =         2.5251 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       745.0247 
-E_coul   =     14626.4963 E_long   =    -19427.5654 Press    =      -163.5352 
-Volume   =     10701.8898 
-SHAKE stats (type/ave/delta) on step 433000
-  3 1.00007 7.6633e-06
-  4 109.47 0.000521274
----------------- Step   433000 ----- CPU =   1193.6315 (sec) ----------------
-TotEng   =     -3387.4099 KinEng   =       648.8605 Temp     =       299.0100 
-PotEng   =     -4036.2704 E_bond   =         3.1625 E_angle  =         4.8401 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       771.4286 
-E_coul   =     14610.7252 E_long   =    -19426.4267 Press    =        91.1607 
-Volume   =     10892.7493 
-SHAKE stats (type/ave/delta) on step 434000
-  3 0.999976 1.58964e-05
-  4 109.47 0.00146243
----------------- Step   434000 ----- CPU =   1196.4168 (sec) ----------------
-TotEng   =     -3385.1892 KinEng   =       637.0178 Temp     =       293.5526 
-PotEng   =     -4022.2070 E_bond   =         1.8442 E_angle  =         3.7186 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       747.9408 
-E_coul   =     14649.6415 E_long   =    -19425.3520 Press    =      -446.4748 
-Volume   =     10902.6280 
-SHAKE stats (type/ave/delta) on step 435000
-  3 0.999958 4.46774e-06
-  4 109.47 0.000400525
----------------- Step   435000 ----- CPU =   1199.1915 (sec) ----------------
-TotEng   =     -3344.1352 KinEng   =       690.0029 Temp     =       317.9693 
-PotEng   =     -4034.1381 E_bond   =         1.7545 E_angle  =         6.1166 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       759.5869 
-E_coul   =     14624.8583 E_long   =    -19426.4545 Press    =       578.1266 
-Volume   =     10514.2774 
-SHAKE stats (type/ave/delta) on step 436000
-  3 1.00001 9.87247e-06
-  4 109.47 0.000906404
----------------- Step   436000 ----- CPU =   1201.9004 (sec) ----------------
-TotEng   =     -3393.9524 KinEng   =       636.5416 Temp     =       293.3331 
-PotEng   =     -4030.4940 E_bond   =         2.2815 E_angle  =         5.6825 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       729.1708 
-E_coul   =     14658.8368 E_long   =    -19426.4657 Press    =      -410.1921 
-Volume   =     10713.5735 
-SHAKE stats (type/ave/delta) on step 437000
-  3 1.00002 4.32345e-06
-  4 109.47 0.000347947
----------------- Step   437000 ----- CPU =   1204.6302 (sec) ----------------
-TotEng   =     -3336.8317 KinEng   =       651.8648 Temp     =       300.3944 
-PotEng   =     -3988.6964 E_bond   =         2.3275 E_angle  =         3.1453 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       743.6843 
-E_coul   =     14689.5207 E_long   =    -19427.3742 Press    =      -192.6094 
-Volume   =     11030.8137 
-SHAKE stats (type/ave/delta) on step 438000
-  3 0.999884 6.87088e-06
-  4 109.47 0.000780369
----------------- Step   438000 ----- CPU =   1207.3632 (sec) ----------------
-TotEng   =     -3382.2617 KinEng   =       656.1945 Temp     =       302.3896 
-PotEng   =     -4038.4562 E_bond   =         2.5859 E_angle  =         3.8253 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       766.5006 
-E_coul   =     14614.5867 E_long   =    -19425.9546 Press    =      -215.8334 
-Volume   =     11098.0224 
-SHAKE stats (type/ave/delta) on step 439000
-  3 0.99998 1.01443e-05
-  4 109.47 0.000805155
----------------- Step   439000 ----- CPU =   1210.0495 (sec) ----------------
-TotEng   =     -3344.9533 KinEng   =       645.7152 Temp     =       297.5606 
-PotEng   =     -3990.6685 E_bond   =         1.5446 E_angle  =         5.2490 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       735.8496 
-E_coul   =     14690.5717 E_long   =    -19423.8834 Press    =      -174.9800 
-Volume   =     10984.8349 
-SHAKE stats (type/ave/delta) on step 440000
-  3 1 5.69116e-06
-  4 109.47 0.000534007
----------------- Step   440000 ----- CPU =   1212.7895 (sec) ----------------
-TotEng   =     -3380.6713 KinEng   =       637.4488 Temp     =       293.7512 
-PotEng   =     -4018.1202 E_bond   =         1.0559 E_angle  =         8.5244 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       738.1189 
-E_coul   =     14662.1073 E_long   =    -19427.9268 Press    =      -408.0173 
-Volume   =     10887.3726 
-SHAKE stats (type/ave/delta) on step 441000
-  3 1.00002 4.45656e-06
-  4 109.47 0.000427103
----------------- Step   441000 ----- CPU =   1215.5668 (sec) ----------------
-TotEng   =     -3399.3282 KinEng   =       648.3594 Temp     =       298.7791 
-PotEng   =     -4047.6877 E_bond   =         1.2100 E_angle  =         3.8359 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       737.0469 
-E_coul   =     14636.2986 E_long   =    -19426.0791 Press    =      -285.3601 
-Volume   =     10763.0153 
-SHAKE stats (type/ave/delta) on step 442000
-  3 0.999907 1.30592e-05
-  4 109.47 0.00112904
----------------- Step   442000 ----- CPU =   1218.3018 (sec) ----------------
-TotEng   =     -3376.6666 KinEng   =       641.2364 Temp     =       295.4966 
-PotEng   =     -4017.9030 E_bond   =         3.1611 E_angle  =         2.7207 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       746.0067 
-E_coul   =     14657.3493 E_long   =    -19427.1407 Press    =      -661.7095 
-Volume   =     11034.4777 
-SHAKE stats (type/ave/delta) on step 443000
-  3 0.999925 4.69766e-06
-  4 109.47 0.000423703
----------------- Step   443000 ----- CPU =   1221.1671 (sec) ----------------
-TotEng   =     -3350.1448 KinEng   =       681.1834 Temp     =       313.9051 
-PotEng   =     -4031.3282 E_bond   =         2.4164 E_angle  =         4.3387 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       742.0623 
-E_coul   =     14645.0413 E_long   =    -19425.1869 Press    =     -1053.2139 
-Volume   =     11073.5865 
-SHAKE stats (type/ave/delta) on step 444000
-  3 0.999924 4.77268e-06
-  4 109.47 0.000404838
----------------- Step   444000 ----- CPU =   1223.8838 (sec) ----------------
-TotEng   =     -3382.2952 KinEng   =       649.7888 Temp     =       299.4377 
-PotEng   =     -4032.0840 E_bond   =         0.7156 E_angle  =         5.1606 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       768.8557 
-E_coul   =     14620.0421 E_long   =    -19426.8579 Press    =       209.1591 
-Volume   =     10797.2016 
-SHAKE stats (type/ave/delta) on step 445000
-  3 1.00005 3.95971e-06
-  4 109.47 0.000366556
----------------- Step   445000 ----- CPU =   1226.5864 (sec) ----------------
-TotEng   =     -3415.2153 KinEng   =       623.0563 Temp     =       287.1188 
-PotEng   =     -4038.2715 E_bond   =         1.2670 E_angle  =         1.6787 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       777.4162 
-E_coul   =     14607.2590 E_long   =    -19425.8924 Press    =       217.3108 
-Volume   =     10906.2018 
-SHAKE stats (type/ave/delta) on step 446000
-  3 0.999935 1.0657e-05
-  4 109.47 0.00084951
----------------- Step   446000 ----- CPU =   1229.3162 (sec) ----------------
-TotEng   =     -3373.8579 KinEng   =       650.0364 Temp     =       299.5519 
-PotEng   =     -4023.8943 E_bond   =         2.0250 E_angle  =         5.1402 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       791.4503 
-E_coul   =     14605.2498 E_long   =    -19427.7596 Press    =      1093.6027 
-Volume   =     10734.1948 
-SHAKE stats (type/ave/delta) on step 447000
-  3 0.99993 4.52491e-06
-  4 109.47 0.000435138
----------------- Step   447000 ----- CPU =   1232.1044 (sec) ----------------
-TotEng   =     -3390.5783 KinEng   =       659.9510 Temp     =       304.1207 
-PotEng   =     -4050.5293 E_bond   =         0.7728 E_angle  =         6.7609 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       789.3816 
-E_coul   =     14578.4605 E_long   =    -19425.9051 Press    =       502.8023 
-Volume   =     10912.1445 
-SHAKE stats (type/ave/delta) on step 448000
-  3 1.00007 1.80672e-05
-  4 109.47 0.00172295
----------------- Step   448000 ----- CPU =   1234.8311 (sec) ----------------
-TotEng   =     -3326.0864 KinEng   =       664.9899 Temp     =       306.4428 
-PotEng   =     -3991.0763 E_bond   =         2.3900 E_angle  =         2.9948 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       779.1046 
-E_coul   =     14647.2805 E_long   =    -19422.8461 Press    =       899.7020 
-Volume   =     10863.2008 
-SHAKE stats (type/ave/delta) on step 449000
-  3 0.99995 7.28477e-06
-  4 109.47 0.000539075
----------------- Step   449000 ----- CPU =   1237.5255 (sec) ----------------
-TotEng   =     -3408.5352 KinEng   =       634.9509 Temp     =       292.6001 
-PotEng   =     -4043.4861 E_bond   =         3.1430 E_angle  =         2.7214 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       723.0191 
-E_coul   =     14650.4890 E_long   =    -19422.8586 Press    =     -1102.4280 
-Volume   =     11002.6622 
-SHAKE stats (type/ave/delta) on step 450000
-  3 1.00001 7.69069e-06
-  4 109.47 0.000659633
----------------- Step   450000 ----- CPU =   1240.2373 (sec) ----------------
-TotEng   =     -3407.0561 KinEng   =       629.1043 Temp     =       289.9058 
-PotEng   =     -4036.1604 E_bond   =         0.7528 E_angle  =         2.2023 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       734.8774 
-E_coul   =     14653.4332 E_long   =    -19427.4260 Press    =      -411.9759 
-Volume   =     10891.3485 
-SHAKE stats (type/ave/delta) on step 451000
-  3 0.999937 4.65652e-06
-  4 109.47 0.00044201
----------------- Step   451000 ----- CPU =   1242.8345 (sec) ----------------
-TotEng   =     -3344.0011 KinEng   =       644.6704 Temp     =       297.0791 
-PotEng   =     -3988.6715 E_bond   =         2.0443 E_angle  =         3.5342 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       705.3293 
-E_coul   =     14726.7553 E_long   =    -19426.3345 Press    =      -374.5991 
-Volume   =     10761.6267 
-SHAKE stats (type/ave/delta) on step 452000
-  3 0.999949 4.21012e-06
-  4 109.47 0.000424697
----------------- Step   452000 ----- CPU =   1245.6768 (sec) ----------------
-TotEng   =     -3421.8005 KinEng   =       658.7692 Temp     =       303.5761 
-PotEng   =     -4080.5697 E_bond   =         1.5004 E_angle  =         2.6448 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       889.8308 
-E_coul   =     14450.8555 E_long   =    -19425.4012 Press    =      2629.5592 
-Volume   =     10641.9093 
-SHAKE stats (type/ave/delta) on step 453000
-  3 1.00007 6.15939e-06
-  4 109.47 0.000563379
----------------- Step   453000 ----- CPU =   1248.5657 (sec) ----------------
-TotEng   =     -3402.9584 KinEng   =       629.5037 Temp     =       290.0899 
-PotEng   =     -4032.4621 E_bond   =         1.6011 E_angle  =         3.4217 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       759.2027 
-E_coul   =     14629.2118 E_long   =    -19425.8994 Press    =      -265.2765 
-Volume   =     10916.7159 
-SHAKE stats (type/ave/delta) on step 454000
-  3 1.00006 5.95588e-06
-  4 109.47 0.000473074
----------------- Step   454000 ----- CPU =   1251.5774 (sec) ----------------
-TotEng   =     -3394.2036 KinEng   =       642.0007 Temp     =       295.8488 
-PotEng   =     -4036.2043 E_bond   =         3.8373 E_angle  =         4.3490 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       809.7428 
-E_coul   =     14573.8356 E_long   =    -19427.9690 Press    =       438.4573 
-Volume   =     10951.7375 
-SHAKE stats (type/ave/delta) on step 455000
-  3 1.00002 7.171e-06
-  4 109.47 0.000565504
----------------- Step   455000 ----- CPU =   1254.2324 (sec) ----------------
-TotEng   =     -3420.6164 KinEng   =       637.8621 Temp     =       293.9416 
-PotEng   =     -4058.4784 E_bond   =         2.4594 E_angle  =         1.2854 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       794.2975 
-E_coul   =     14571.6854 E_long   =    -19428.2062 Press    =       799.0307 
-Volume   =     10839.4927 
-SHAKE stats (type/ave/delta) on step 456000
-  3 0.999992 5.15235e-06
-  4 109.47 0.000406181
----------------- Step   456000 ----- CPU =   1256.8426 (sec) ----------------
-TotEng   =     -3307.0847 KinEng   =       683.2843 Temp     =       314.8732 
-PotEng   =     -3990.3690 E_bond   =         4.4788 E_angle  =         2.0504 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       756.4928 
-E_coul   =     14674.7251 E_long   =    -19428.1162 Press    =       985.5431 
-Volume   =     10646.6861 
-SHAKE stats (type/ave/delta) on step 457000
-  3 1.00018 8.87223e-06
-  4 109.47 0.000819468
----------------- Step   457000 ----- CPU =   1259.5143 (sec) ----------------
-TotEng   =     -3403.4832 KinEng   =       660.7235 Temp     =       304.4767 
-PotEng   =     -4064.2067 E_bond   =         3.6228 E_angle  =         2.8583 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       761.2504 
-E_coul   =     14597.5098 E_long   =    -19429.4480 Press    =      -508.3919 
-Volume   =     10933.8952 
-SHAKE stats (type/ave/delta) on step 458000
-  3 0.999985 6.27577e-06
-  4 109.47 0.000637161
----------------- Step   458000 ----- CPU =   1262.1650 (sec) ----------------
-TotEng   =     -3349.4770 KinEng   =       637.3972 Temp     =       293.7274 
-PotEng   =     -3986.8742 E_bond   =         0.9653 E_angle  =         3.0952 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       748.1165 
-E_coul   =     14687.2178 E_long   =    -19426.2690 Press    =       -97.4271 
-Volume   =     11203.8392 
-SHAKE stats (type/ave/delta) on step 459000
-  3 1.00002 7.00263e-06
-  4 109.47 0.000764753
----------------- Step   459000 ----- CPU =   1264.8910 (sec) ----------------
-TotEng   =     -3329.7475 KinEng   =       637.3712 Temp     =       293.7154 
-PotEng   =     -3967.1187 E_bond   =         2.2941 E_angle  =         4.0708 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       687.1471 
-E_coul   =     14766.3340 E_long   =    -19426.9647 Press    =      -747.8977 
-Volume   =     10947.2084 
-SHAKE stats (type/ave/delta) on step 460000
-  3 0.999944 4.24894e-06
-  4 109.47 0.000426562
----------------- Step   460000 ----- CPU =   1267.5737 (sec) ----------------
-TotEng   =     -3422.0679 KinEng   =       632.4866 Temp     =       291.4645 
-PotEng   =     -4054.5545 E_bond   =         1.2285 E_angle  =         2.4520 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       736.6340 
-E_coul   =     14631.2351 E_long   =    -19426.1041 Press    =     -1284.9562 
-Volume   =     11022.3015 
-SHAKE stats (type/ave/delta) on step 461000
-  3 1.00007 1.08028e-05
-  4 109.47 0.00082717
----------------- Step   461000 ----- CPU =   1270.2710 (sec) ----------------
-TotEng   =     -3382.9200 KinEng   =       648.9712 Temp     =       299.0610 
-PotEng   =     -4031.8912 E_bond   =         2.1619 E_angle  =         1.8508 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       847.3031 
-E_coul   =     14544.3727 E_long   =    -19427.5797 Press    =      1802.6984 
-Volume   =     10791.6797 
-SHAKE stats (type/ave/delta) on step 462000
-  3 1.00008 6.03236e-06
-  4 109.47 0.000496801
----------------- Step   462000 ----- CPU =   1272.9435 (sec) ----------------
-TotEng   =     -3404.1814 KinEng   =       643.3062 Temp     =       296.4504 
-PotEng   =     -4047.4876 E_bond   =         3.2119 E_angle  =         1.7750 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       751.0483 
-E_coul   =     14622.8906 E_long   =    -19426.4134 Press    =        47.2144 
-Volume   =     10789.7167 
-SHAKE stats (type/ave/delta) on step 463000
-  3 0.99992 6.68542e-06
-  4 109.47 0.000509178
----------------- Step   463000 ----- CPU =   1275.7103 (sec) ----------------
-TotEng   =     -3334.2336 KinEng   =       674.2871 Temp     =       310.7271 
-PotEng   =     -4008.5207 E_bond   =         3.5396 E_angle  =         4.6459 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       731.9109 
-E_coul   =     14679.9061 E_long   =    -19428.5233 Press    =       411.5182 
-Volume   =     10650.4483 
-SHAKE stats (type/ave/delta) on step 464000
-  3 1.00008 4.0605e-06
-  4 109.47 0.000419903
----------------- Step   464000 ----- CPU =   1278.4842 (sec) ----------------
-TotEng   =     -3405.4414 KinEng   =       654.9062 Temp     =       301.7960 
-PotEng   =     -4060.3476 E_bond   =         3.3787 E_angle  =         1.6098 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       790.0860 
-E_coul   =     14570.4410 E_long   =    -19425.8632 Press    =        40.4287 
-Volume   =     10842.6872 
-SHAKE stats (type/ave/delta) on step 465000
-  3 1.00009 4.06695e-06
-  4 109.47 0.000363508
----------------- Step   465000 ----- CPU =   1281.3350 (sec) ----------------
-TotEng   =     -3347.4485 KinEng   =       674.2574 Temp     =       310.7134 
-PotEng   =     -4021.7059 E_bond   =         2.8228 E_angle  =         5.2455 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       760.6893 
-E_coul   =     14635.9539 E_long   =    -19426.4173 Press    =       -21.3445 
-Volume   =     11022.0711 
-SHAKE stats (type/ave/delta) on step 466000
-  3 0.999922 1.08534e-05
-  4 109.47 0.000973462
----------------- Step   466000 ----- CPU =   1283.9790 (sec) ----------------
-TotEng   =     -3358.7933 KinEng   =       642.8651 Temp     =       296.2471 
-PotEng   =     -4001.6584 E_bond   =         3.8598 E_angle  =         3.1664 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       756.5190 
-E_coul   =     14662.4218 E_long   =    -19427.6254 Press    =       178.6400 
-Volume   =     11265.3417 
-SHAKE stats (type/ave/delta) on step 467000
-  3 1.00005 4.37492e-06
-  4 109.47 0.000368255
----------------- Step   467000 ----- CPU =   1286.6802 (sec) ----------------
-TotEng   =     -3354.1956 KinEng   =       659.4422 Temp     =       303.8862 
-PotEng   =     -4013.6378 E_bond   =         1.3183 E_angle  =         1.9665 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       816.8780 
-E_coul   =     14590.7063 E_long   =    -19424.5069 Press    =      1244.5633 
-Volume   =     10899.4936 
-SHAKE stats (type/ave/delta) on step 468000
-  3 1.00002 1.28395e-05
-  4 109.47 0.00122192
----------------- Step   468000 ----- CPU =   1289.4574 (sec) ----------------
-TotEng   =     -3388.3497 KinEng   =       613.8577 Temp     =       282.8799 
-PotEng   =     -4002.2074 E_bond   =         3.4614 E_angle  =         3.7185 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       754.2727 
-E_coul   =     14662.1224 E_long   =    -19425.7824 Press    =      -136.0926 
-Volume   =     10766.3137 
-SHAKE stats (type/ave/delta) on step 469000
-  3 1.00003 3.52397e-06
-  4 109.47 0.000373793
----------------- Step   469000 ----- CPU =   1292.2016 (sec) ----------------
-TotEng   =     -3383.3008 KinEng   =       661.8618 Temp     =       305.0013 
-PotEng   =     -4045.1626 E_bond   =         2.5448 E_angle  =         2.7559 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       721.7299 
-E_coul   =     14654.5739 E_long   =    -19426.7671 Press    =      -455.5290 
-Volume   =     10670.5883 
-SHAKE stats (type/ave/delta) on step 470000
-  3 1.00011 5.23445e-06
-  4 109.47 0.000412208
----------------- Step   470000 ----- CPU =   1295.0332 (sec) ----------------
-TotEng   =     -3381.9191 KinEng   =       658.2031 Temp     =       303.3153 
-PotEng   =     -4040.1222 E_bond   =         2.3873 E_angle  =         6.3052 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       782.8489 
-E_coul   =     14597.5052 E_long   =    -19429.1688 Press    =       656.1713 
-Volume   =     10893.9306 
-SHAKE stats (type/ave/delta) on step 471000
-  3 1.00002 4.71115e-06
-  4 109.47 0.000414967
----------------- Step   471000 ----- CPU =   1298.0313 (sec) ----------------
-TotEng   =     -3414.1194 KinEng   =       644.1703 Temp     =       296.8486 
-PotEng   =     -4058.2898 E_bond   =         0.9361 E_angle  =         5.3974 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       735.7782 
-E_coul   =     14624.7424 E_long   =    -19425.1439 Press    =      -628.1363 
-Volume   =     10755.9907 
-SHAKE stats (type/ave/delta) on step 472000
-  3 0.999929 8.05713e-06
-  4 109.47 0.000702989
----------------- Step   472000 ----- CPU =   1300.9916 (sec) ----------------
-TotEng   =     -3418.5159 KinEng   =       674.0378 Temp     =       310.6123 
-PotEng   =     -4092.5538 E_bond   =         1.8667 E_angle  =         3.5698 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       772.4768 
-E_coul   =     14556.2352 E_long   =    -19426.7022 Press    =      -273.4578 
-Volume   =     10714.5083 
-SHAKE stats (type/ave/delta) on step 473000
-  3 0.999967 5.3483e-06
-  4 109.47 0.00051492
----------------- Step   473000 ----- CPU =   1303.9230 (sec) ----------------
-TotEng   =     -3333.8152 KinEng   =       656.1981 Temp     =       302.3913 
-PotEng   =     -3990.0133 E_bond   =         4.1397 E_angle  =         2.7435 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       710.5167 
-E_coul   =     14718.1449 E_long   =    -19425.5581 Press    =      -319.3595 
-Volume   =     10752.1794 
-SHAKE stats (type/ave/delta) on step 474000
-  3 1.00004 6.8268e-06
-  4 109.47 0.0007875
----------------- Step   474000 ----- CPU =   1307.0155 (sec) ----------------
-TotEng   =     -3375.7834 KinEng   =       660.0651 Temp     =       304.1733 
-PotEng   =     -4035.8485 E_bond   =         2.4699 E_angle  =         2.4410 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       745.9279 
-E_coul   =     14640.5664 E_long   =    -19427.2538 Press    =      -473.0483 
-Volume   =     10966.3438 
-SHAKE stats (type/ave/delta) on step 475000
-  3 0.999965 3.79439e-06
-  4 109.47 0.000375007
----------------- Step   475000 ----- CPU =   1309.7438 (sec) ----------------
-TotEng   =     -3380.2553 KinEng   =       655.1617 Temp     =       301.9137 
-PotEng   =     -4035.4171 E_bond   =         2.7430 E_angle  =         1.7180 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       749.9481 
-E_coul   =     14634.6581 E_long   =    -19424.4843 Press    =      -597.6338 
-Volume   =     10818.7465 
-SHAKE stats (type/ave/delta) on step 476000
-  3 1.00006 3.44422e-06
-  4 109.47 0.000362425
----------------- Step   476000 ----- CPU =   1312.5414 (sec) ----------------
-TotEng   =     -3399.8718 KinEng   =       653.2382 Temp     =       301.0273 
-PotEng   =     -4053.1100 E_bond   =         1.6429 E_angle  =         4.0696 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       741.2295 
-E_coul   =     14627.5069 E_long   =    -19427.5588 Press    =      -779.4511 
-Volume   =     10968.8394 
-SHAKE stats (type/ave/delta) on step 477000
-  3 1.00001 6.09557e-06
-  4 109.47 0.000601217
----------------- Step   477000 ----- CPU =   1315.3887 (sec) ----------------
-TotEng   =     -3341.0303 KinEng   =       637.2434 Temp     =       293.6565 
-PotEng   =     -3978.2737 E_bond   =         1.5134 E_angle  =         2.6090 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       773.0737 
-E_coul   =     14670.0462 E_long   =    -19425.5161 Press    =      1061.5611 
-Volume   =     10855.3593 
-SHAKE stats (type/ave/delta) on step 478000
-  3 0.999892 1.141e-05
-  4 109.47 0.000671791
----------------- Step   478000 ----- CPU =   1318.1490 (sec) ----------------
-TotEng   =     -3464.4657 KinEng   =       611.8064 Temp     =       281.9346 
-PotEng   =     -4076.2721 E_bond   =         2.4393 E_angle  =         2.4411 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       721.8967 
-E_coul   =     14626.4735 E_long   =    -19429.5226 Press    =     -1473.9667 
-Volume   =     10916.0514 
-SHAKE stats (type/ave/delta) on step 479000
-  3 1.00003 7.37422e-06
-  4 109.47 0.000710607
----------------- Step   479000 ----- CPU =   1320.9095 (sec) ----------------
-TotEng   =     -3449.9834 KinEng   =       639.5945 Temp     =       294.7400 
-PotEng   =     -4089.5779 E_bond   =         1.2513 E_angle  =         4.2478 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       789.0287 
-E_coul   =     14543.1981 E_long   =    -19427.3038 Press    =       746.6699 
-Volume   =     10469.6872 
-SHAKE stats (type/ave/delta) on step 480000
-  3 0.999936 6.63997e-06
-  4 109.47 0.000554753
----------------- Step   480000 ----- CPU =   1323.7636 (sec) ----------------
-TotEng   =     -3380.6833 KinEng   =       669.4842 Temp     =       308.5138 
-PotEng   =     -4050.1675 E_bond   =         1.1884 E_angle  =         3.1318 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       745.5505 
-E_coul   =     14624.8351 E_long   =    -19424.8733 Press    =        77.2569 
-Volume   =     10605.6330 
-SHAKE stats (type/ave/delta) on step 481000
-  3 0.999936 5.50653e-06
-  4 109.47 0.000522727
----------------- Step   481000 ----- CPU =   1326.7801 (sec) ----------------
-TotEng   =     -3416.0873 KinEng   =       633.9288 Temp     =       292.1291 
-PotEng   =     -4050.0161 E_bond   =         1.1769 E_angle  =         3.5331 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       742.1901 
-E_coul   =     14626.4983 E_long   =    -19423.4145 Press    =      -865.4825 
-Volume   =     10935.4028 
-SHAKE stats (type/ave/delta) on step 482000
-  3 0.999936 4.16667e-06
-  4 109.47 0.000378176
----------------- Step   482000 ----- CPU =   1329.8222 (sec) ----------------
-TotEng   =     -3321.3969 KinEng   =       683.7797 Temp     =       315.1016 
-PotEng   =     -4005.1767 E_bond   =         2.6623 E_angle  =         3.0801 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       765.0642 
-E_coul   =     14649.7080 E_long   =    -19425.6913 Press    =       554.1662 
-Volume   =     10759.0355 
-SHAKE stats (type/ave/delta) on step 483000
-  3 1.00007 6.62841e-06
-  4 109.47 0.000809212
----------------- Step   483000 ----- CPU =   1332.5332 (sec) ----------------
-TotEng   =     -3373.8251 KinEng   =       657.7321 Temp     =       303.0982 
-PotEng   =     -4031.5572 E_bond   =         1.3813 E_angle  =         2.9111 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       745.5679 
-E_coul   =     14645.0470 E_long   =    -19426.4644 Press    =      -241.7538 
-Volume   =     10650.3139 
-SHAKE stats (type/ave/delta) on step 484000
-  3 0.999951 9.54319e-06
-  4 109.47 0.000714038
----------------- Step   484000 ----- CPU =   1335.2157 (sec) ----------------
-TotEng   =     -3341.4026 KinEng   =       659.6163 Temp     =       303.9665 
-PotEng   =     -4001.0189 E_bond   =         1.9687 E_angle  =         2.3398 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       773.8628 
-E_coul   =     14645.8861 E_long   =    -19425.0763 Press    =       736.5356 
-Volume   =     11023.0913 
-SHAKE stats (type/ave/delta) on step 485000
-  3 0.999973 4.89471e-06
-  4 109.47 0.000385405
----------------- Step   485000 ----- CPU =   1337.8627 (sec) ----------------
-TotEng   =     -3414.4550 KinEng   =       656.3872 Temp     =       302.4784 
-PotEng   =     -4070.8422 E_bond   =         1.8112 E_angle  =         3.0913 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       788.2533 
-E_coul   =     14561.7165 E_long   =    -19425.7145 Press    =       401.8766 
-Volume   =     10849.2406 
-SHAKE stats (type/ave/delta) on step 486000
-  3 1.00012 3.8191e-06
-  4 109.47 0.000391121
----------------- Step   486000 ----- CPU =   1340.6536 (sec) ----------------
-TotEng   =     -3340.6923 KinEng   =       694.1162 Temp     =       319.8648 
-PotEng   =     -4034.8085 E_bond   =         2.4807 E_angle  =         3.2218 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       735.3733 
-E_coul   =     14649.1787 E_long   =    -19425.0630 Press    =      -885.2432 
-Volume   =     11024.0738 
-SHAKE stats (type/ave/delta) on step 487000
-  3 0.999944 5.55259e-06
-  4 109.47 0.00053257
----------------- Step   487000 ----- CPU =   1343.5674 (sec) ----------------
-TotEng   =     -3430.0600 KinEng   =       630.1222 Temp     =       290.3749 
-PotEng   =     -4060.1822 E_bond   =         1.4462 E_angle  =         2.4196 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       742.5180 
-E_coul   =     14620.9760 E_long   =    -19427.5420 Press    =      -391.2759 
-Volume   =     10904.8031 
-SHAKE stats (type/ave/delta) on step 488000
-  3 0.999937 1.0558e-05
-  4 109.47 0.00103529
----------------- Step   488000 ----- CPU =   1346.6931 (sec) ----------------
-TotEng   =     -3391.7416 KinEng   =       634.3437 Temp     =       292.3203 
-PotEng   =     -4026.0853 E_bond   =         1.0806 E_angle  =         6.7043 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       709.3740 
-E_coul   =     14682.8222 E_long   =    -19426.0663 Press    =      -830.9454 
-Volume   =     10773.4083 
-SHAKE stats (type/ave/delta) on step 489000
-  3 0.999939 5.50083e-06
-  4 109.47 0.000498424
----------------- Step   489000 ----- CPU =   1349.6988 (sec) ----------------
-TotEng   =     -3346.7599 KinEng   =       654.7382 Temp     =       301.7185 
-PotEng   =     -4001.4981 E_bond   =         1.4275 E_angle  =         2.1142 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       719.9916 
-E_coul   =     14702.4651 E_long   =    -19427.4965 Press    =      -478.1382 
-Volume   =     11003.6356 
-SHAKE stats (type/ave/delta) on step 490000
-  3 1.00008 9.51893e-06
-  4 109.47 0.000776756
----------------- Step   490000 ----- CPU =   1352.7924 (sec) ----------------
-TotEng   =     -3397.6531 KinEng   =       653.4722 Temp     =       301.1352 
-PotEng   =     -4051.1253 E_bond   =         2.1535 E_angle  =         2.8792 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       731.5774 
-E_coul   =     14640.9367 E_long   =    -19428.6720 Press    =     -1159.7899 
-Volume   =     10972.8281 
-SHAKE stats (type/ave/delta) on step 491000
-  3 1.00008 4.67908e-06
-  4 109.47 0.000342482
----------------- Step   491000 ----- CPU =   1355.8057 (sec) ----------------
-TotEng   =     -3370.7433 KinEng   =       621.4479 Temp     =       286.3776 
-PotEng   =     -3992.1912 E_bond   =         0.7180 E_angle  =         2.5447 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       699.0806 
-E_coul   =     14733.4924 E_long   =    -19428.0269 Press    =      -850.6734 
-Volume   =     10917.7261 
-SHAKE stats (type/ave/delta) on step 492000
-  3 0.999936 9.55514e-06
-  4 109.47 0.000911495
----------------- Step   492000 ----- CPU =   1358.5877 (sec) ----------------
-TotEng   =     -3431.5787 KinEng   =       615.8479 Temp     =       283.7970 
-PotEng   =     -4047.4267 E_bond   =         2.8349 E_angle  =         2.8845 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       713.9735 
-E_coul   =     14659.0263 E_long   =    -19426.1459 Press    =     -1173.9785 
-Volume   =     11037.2253 
-SHAKE stats (type/ave/delta) on step 493000
-  3 1.00001 8.76522e-06
-  4 109.47 0.000917582
----------------- Step   493000 ----- CPU =   1361.4447 (sec) ----------------
-TotEng   =     -3393.8664 KinEng   =       642.2789 Temp     =       295.9770 
-PotEng   =     -4036.1453 E_bond   =         0.5420 E_angle  =         3.0515 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       796.0273 
-E_coul   =     14592.0774 E_long   =    -19427.8434 Press    =       679.5246 
-Volume   =     10840.6682 
-SHAKE stats (type/ave/delta) on step 494000
-  3 0.999951 6.30514e-06
-  4 109.47 0.000489882
----------------- Step   494000 ----- CPU =   1364.1329 (sec) ----------------
-TotEng   =     -3380.9191 KinEng   =       627.2962 Temp     =       289.0726 
-PotEng   =     -4008.2153 E_bond   =         1.9499 E_angle  =         2.4317 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       736.6228 
-E_coul   =     14679.4617 E_long   =    -19428.6815 Press    =      -268.2728 
-Volume   =     10669.2914 
-SHAKE stats (type/ave/delta) on step 495000
-  3 1.00014 1.09278e-05
-  4 109.47 0.00129718
----------------- Step   495000 ----- CPU =   1366.8057 (sec) ----------------
-TotEng   =     -3393.8961 KinEng   =       645.5614 Temp     =       297.4897 
-PotEng   =     -4039.4575 E_bond   =         1.3809 E_angle  =         2.6414 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       716.4329 
-E_coul   =     14666.7236 E_long   =    -19426.6363 Press    =      -757.6461 
-Volume   =     10904.9447 
-SHAKE stats (type/ave/delta) on step 496000
-  3 1.00002 1.00812e-05
-  4 109.47 0.00115013
----------------- Step   496000 ----- CPU =   1369.4133 (sec) ----------------
-TotEng   =     -3335.6187 KinEng   =       638.2072 Temp     =       294.1007 
-PotEng   =     -3973.8259 E_bond   =         1.0784 E_angle  =         1.9941 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       755.1304 
-E_coul   =     14693.6561 E_long   =    -19425.6848 Press    =       480.1427 
-Volume   =     10906.8945 
-SHAKE stats (type/ave/delta) on step 497000
-  3 0.999873 4.10908e-06
-  4 109.47 0.000388966
----------------- Step   497000 ----- CPU =   1372.1977 (sec) ----------------
-TotEng   =     -3428.7071 KinEng   =       601.5979 Temp     =       277.2303 
-PotEng   =     -4030.3050 E_bond   =         2.1965 E_angle  =         1.7402 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       734.8552 
-E_coul   =     14655.0790 E_long   =    -19424.1759 Press    =      -458.5693 
-Volume   =     10892.2646 
-SHAKE stats (type/ave/delta) on step 498000
-  3 1.00002 7.2456e-06
-  4 109.47 0.000704133
----------------- Step   498000 ----- CPU =   1375.0195 (sec) ----------------
-TotEng   =     -3349.6756 KinEng   =       655.0028 Temp     =       301.8405 
-PotEng   =     -4004.6784 E_bond   =         2.8323 E_angle  =         1.7738 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       743.0615 
-E_coul   =     14674.8374 E_long   =    -19427.1835 Press    =      -360.0409 
-Volume   =     10871.1798 
-SHAKE stats (type/ave/delta) on step 499000
-  3 1.00005 4.78297e-06
-  4 109.47 0.000463592
----------------- Step   499000 ----- CPU =   1377.7161 (sec) ----------------
-TotEng   =     -3340.2474 KinEng   =       683.2968 Temp     =       314.8790 
-PotEng   =     -4023.5442 E_bond   =         2.1997 E_angle  =         1.8226 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       726.0287 
-E_coul   =     14671.9803 E_long   =    -19425.5755 Press    =       -62.9603 
-Volume   =     10784.4929 
-SHAKE stats (type/ave/delta) on step 500000
-  3 1.00008 7.58475e-06
-  4 109.47 0.000562023
----------------- Step   500000 ----- CPU =   1380.2352 (sec) ----------------
-TotEng   =     -3450.0556 KinEng   =       609.8802 Temp     =       281.0469 
-PotEng   =     -4059.9359 E_bond   =         2.4813 E_angle  =         2.1930 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       759.8792 
-E_coul   =     14600.7492 E_long   =    -19425.2385 Press    =      -396.3974 
-Volume   =     10843.3823 
-Loop time of 1380.24 on 8 procs for 500000 steps with 1089 atoms
-
-Pair  time (%) = 694.544 (50.3207)
-Bond  time (%) = 0.530213 (0.0384147)
-Kspce time (%) = 265.482 (19.2346)
-Neigh time (%) = 98.2834 (7.12077)
-Comm  time (%) = 141.297 (10.2372)
-Outpt time (%) = 0.229498 (0.0166274)
-Other time (%) = 179.869 (13.0318)
-
-FFT time (% of Kspce) = 32.1568 (12.1126)
-FFT Gflps 3d (1d only) = 4.00593 51.2036
-
-Nlocal:    136.125 ave 149 max 129 min
-Histogram: 2 1 1 1 1 0 0 1 0 1
-Nghost:    4189 ave 4219 max 4156 min
-Histogram: 1 1 0 1 1 1 0 1 0 2
-Neighs:    49419.4 ave 55190 max 43375 min
-Histogram: 1 1 0 0 2 2 0 0 1 1
-
-Total # of neighbors = 395355
-Ave neighs/atom = 363.044
-Ave special neighs/atom = 2.04959
-Neighbor list builds = 41310
-Dangerous builds = 6728
-
-# write_restart restart.*.lmp
-write_data data.*.lmp
-PPPM initialization ...
-  G vector (1/distance) = 0.267823
-  grid = 12 12 12
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.0257643
-  estimated relative force accuracy = 7.75885e-05
-  using double precision FFTs
-  3d grid and FFT values/proc = 2197 288
diff --git a/examples/USER/fep/CH4-CF4/fep01/fep01.fep b/examples/USER/fep/CH4-CF4/fep01/fep01.fep
new file mode 100644
index 0000000000..dc502f6dbd
--- /dev/null
+++ b/examples/USER/fep/CH4-CF4/fep01/fep01.fep
@@ -0,0 +1,22 @@
+# Time-averaged data for fix FEP
+# TimeStep c_FEP[1] c_FEP[2] c_FEP[3]
+100000 0.00312019 10865.2 10850.6
+200000 0.010508 10744 10861.8
+300000 0.0264291 10420.9 10812
+400000 0.0545079 9994.3 10846.2
+500000 0.088714 9488.72 10855.7
+600000 0.153339 8601.91 10821.5
+700000 0.182336 8320.98 10867
+800000 0.212811 8058.45 10837
+900000 0.251228 7661.29 10862.6
+1000000 0.213228 8157.05 10859.6
+1100000 0.183075 8503.26 10863.4
+1200000 0.135028 9031.32 10833.1
+1300000 0.108265 9395.91 10834.6
+1400000 0.0515654 10271.1 10891.2
+1500000 0.032442 10524.7 10838.1
+1600000 -0.0020387 11085.9 10839.4
+1700000 -0.0471478 11927.5 10867.5
+1800000 -0.0642882 12270.2 10875
+1900000 -0.0996282 12928.6 10844.2
+2000000 -0.123813 13495.3 10894.9
diff --git a/examples/USER/fep/CH4-CF4/fep01/in.fep01.lmp b/examples/USER/fep/CH4-CF4/fep01/in.fep01.lmp
new file mode 100644
index 0000000000..990f832baa
--- /dev/null
+++ b/examples/USER/fep/CH4-CF4/fep01/in.fep01.lmp
@@ -0,0 +1,94 @@
+# created by fftool
+
+units real
+boundary p p p
+
+atom_style full
+bond_style harmonic
+angle_style harmonic
+special_bonds lj/coul 0.0 0.0 0.5
+
+read_data data.0.lmp
+# read_restart restart.*.lmp
+# reset_timestep 0
+
+pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
+pair_modify tail yes
+kspace_style pppm 1.0e-4
+
+pair_coeff    1    1  lj/cut/coul/long    0.0660   3.5000  # C-CF C-CF
+pair_coeff    1    2  lj/cut/coul/long    0.0445   2.9580  # C-CF H-D
+pair_coeff    1    3  lj/cut/coul/long    0.0591   3.2133  # C-CF FD-
+pair_coeff    1    4  lj/cut/coul/long    0.0000   1.8708  # C-CF Hw
+pair_coeff    1    5  lj/cut/coul/long    0.1013   3.3286  # C-CF Ow
+pair_coeff    2    2  lj/cut/coul/long    0.0300   2.5000  # H-D H-D
+pair_coeff    2    3  lj/cut/coul/long    0.0399   2.7157  # H-D FD-
+pair_coeff    2    4  lj/cut/coul/long/soft    0.0000   1.5811  1.0  # H-D Hw
+pair_coeff    2    5  lj/cut/coul/long/soft    0.0683   2.8131  1.0  # H-D Ow
+pair_coeff    3    3  lj/cut/coul/long    0.0530   2.9500  # FD- FD-
+pair_coeff    3    4  lj/cut/coul/long/soft    0.0000   1.7176  0.0  # FD- Hw
+pair_coeff    3    5  lj/cut/coul/long/soft    0.0908   3.0559  0.0  # FD- Ow
+pair_coeff    4    4  lj/cut/coul/long    0.0000   1.0000  # Hw Hw
+pair_coeff    4    5  lj/cut/coul/long    0.0000   1.7792  # Hw Ow
+pair_coeff    5    5  lj/cut/coul/long    0.1554   3.1655  # Ow Ow
+
+variable TK equal 300.0
+variable PBAR equal 1.0
+
+neighbor 2.0 bin
+
+timestep 1.0
+
+velocity all create ${TK} 12345
+
+fix SHAKE all shake 0.0001 20 0 b 3 a 4
+
+fix NPT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 500
+
+thermo_style custom step etotal ke pe evdwl ecoul elong temp press density
+thermo 1000
+
+run 200000
+
+reset_timestep 0
+
+variable lambda equal ramp(0.0,1.0)
+variable minusl equal 1.0-v_lambda
+variable qC equal  0.48*v_lambda-0.24*(1.0-v_lambda)
+variable qH equal  0.06*(1.0-v_lambda)
+variable qF equal -0.12*v_lambda
+
+fix ADAPT all adapt/fep 100000 &
+    pair lj/cut/coul/long/soft lambda 2 4*5 v_minusl &
+    pair lj/cut/coul/long/soft lambda 3 4*5 v_lambda &
+    atom charge 1 v_qC &
+    atom charge 2 v_qH &
+    atom charge 3 v_qF &
+    after yes
+
+thermo_style custom step etotal ke pe evdwl ecoul elong temp press density &
+    v_lambda v_qC v_qH v_qF
+
+variable dlambda equal  0.05
+variable minusdl equal -0.05
+variable dqC equal  (0.48+0.24)*v_dlambda
+variable dqH equal -0.06*v_dlambda
+variable dqF equal -0.12*v_dlambda
+
+compute FEP all fep ${TK} &
+    pair lj/cut/coul/long/soft lambda 2 4*5 v_minusdl &
+    pair lj/cut/coul/long/soft lambda 3 4*5 v_dlambda &
+    atom charge 1 v_dqC &
+    atom charge 2 v_dqH &
+    atom charge 3 v_dqF &
+    volume yes
+
+fix FEP all ave/time 20 4000 100000 c_FEP[*] file fep01.fep
+
+dump TRAJ all custom 20000 dump.lammpstrj id mol type element xu yu zu
+dump_modify TRAJ element C H F H O
+
+run 2000000
+
+# write_restart restart.*.lmp
+write_data data.*.lmp
diff --git a/examples/USER/fep/CH4-CF4/fep01/log.fep01 b/examples/USER/fep/CH4-CF4/fep01/log.fep01
new file mode 100644
index 0000000000..780f5bc5b7
--- /dev/null
+++ b/examples/USER/fep/CH4-CF4/fep01/log.fep01
@@ -0,0 +1,2484 @@
+LAMMPS (29 Oct 2020)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/lammps/src/comm.cpp:94)
+  using 1 OpenMP thread(s) per MPI task
+# created by fftool
+
+units real
+boundary p p p
+
+atom_style full
+bond_style harmonic
+angle_style harmonic
+special_bonds lj/coul 0.0 0.0 0.5
+
+read_data data.0.lmp
+Reading data file ...
+  orthogonal box = (-13.443762 -13.443762 -13.443762) to (13.443762 13.443762 13.443762)
+  2 by 2 by 3 MPI processor grid
+  reading atoms ...
+  1089 atoms
+  scanning bonds ...
+  1 = max bonds/atom
+  scanning angles ...
+  28 = max angles/atom
+  reading bonds ...
+  728 bonds
+  reading angles ...
+  388 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0.5     
+  special bond factors coul:  0        0        0.5     
+     8 = max # of 1-2 neighbors
+     7 = max # of 1-3 neighbors
+     7 = max # of 1-4 neighbors
+     8 = max # of special neighbors
+  special bonds CPU = 0.001 seconds
+  read_data CPU = 0.016 seconds
+# read_restart restart.*.lmp
+# reset_timestep 0
+
+pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
+pair_modify tail yes
+kspace_style pppm 1.0e-4
+
+pair_coeff    1    1  lj/cut/coul/long    0.0660   3.5000  # C-CF C-CF
+pair_coeff    1    2  lj/cut/coul/long    0.0445   2.9580  # C-CF H-D
+pair_coeff    1    3  lj/cut/coul/long    0.0591   3.2133  # C-CF FD-
+pair_coeff    1    4  lj/cut/coul/long    0.0000   1.8708  # C-CF Hw
+pair_coeff    1    5  lj/cut/coul/long    0.1013   3.3286  # C-CF Ow
+pair_coeff    2    2  lj/cut/coul/long    0.0300   2.5000  # H-D H-D
+pair_coeff    2    3  lj/cut/coul/long    0.0399   2.7157  # H-D FD-
+pair_coeff    2    4  lj/cut/coul/long/soft    0.0000   1.5811  1.0  # H-D Hw
+pair_coeff    2    5  lj/cut/coul/long/soft    0.0683   2.8131  1.0  # H-D Ow
+pair_coeff    3    3  lj/cut/coul/long    0.0530   2.9500  # FD- FD-
+pair_coeff    3    4  lj/cut/coul/long/soft    0.0000   1.7176  0.0  # FD- Hw
+pair_coeff    3    5  lj/cut/coul/long/soft    0.0908   3.0559  0.0  # FD- Ow
+pair_coeff    4    4  lj/cut/coul/long    0.0000   1.0000  # Hw Hw
+pair_coeff    4    5  lj/cut/coul/long    0.0000   1.7792  # Hw Ow
+pair_coeff    5    5  lj/cut/coul/long    0.1554   3.1655  # Ow Ow
+
+variable TK equal 300.0
+variable PBAR equal 1.0
+
+neighbor 2.0 bin
+
+timestep 1.0
+
+velocity all create ${TK} 12345
+velocity all create 300 12345
+
+fix SHAKE all shake 0.0001 20 0 b 3 a 4
+       0 = # of size 2 clusters
+       0 = # of size 3 clusters
+       0 = # of size 4 clusters
+     360 = # of frozen angles
+  find clusters CPU = 0.001 seconds
+
+fix NPT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 500
+fix NPT all npt temp 300 ${TK} 100 iso ${PBAR} ${PBAR} 500
+fix NPT all npt temp 300 300 100 iso ${PBAR} ${PBAR} 500
+fix NPT all npt temp 300 300 100 iso 1 ${PBAR} 500
+fix NPT all npt temp 300 300 100 iso 1 1 500
+
+thermo_style custom step etotal ke pe evdwl ecoul elong temp press density
+thermo 1000
+
+run 200000
+PPPM initialization ...
+  using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339)
+  G vector (1/distance) = 0.27021276
+  grid = 15 15 15
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.016910392
+  estimated relative force accuracy = 5.0925143e-05
+  using double precision FFTW3
+  3d grid and FFT values/proc = 2352 450
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12
+  ghost atom cutoff = 12
+  binsize = 6, bins = 5 5 5
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair lj/cut/coul/long, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (2) pair lj/cut/coul/long/soft, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (3) neighbor class addition, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 16.37 | 16.38 | 16.39 Mbytes
+Step TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Density 
+       0    798.08888     972.9364   -174.84752    -201.6326    19449.757    -19423.16    448.35165    1094.5342   0.56189244 
+    1000   -3135.9243    629.54322   -3765.4676    732.54113     15141.62   -19640.497    290.10811   -234.59752   0.81975524 
+    2000   -3333.4048    628.81546   -3962.2203    771.57676    14914.189   -19648.873    289.77274   -306.28703   0.92761017 
+    3000   -3309.7195    677.89703   -3987.6166    757.99659    14902.361   -19649.323    312.39067     383.0691    1.0082825 
+    4000   -3314.5067    641.13741   -3955.6441    769.70713    14921.613   -19647.838    295.45098    510.27803    1.0031117 
+    5000   -3371.0779    621.77548   -3992.8534    790.65314    14864.613   -19649.217    286.52855    954.94335    1.0087566 
+    6000   -3353.7143    662.53154   -4016.2459    744.67602    14889.993     -19652.3    305.30989   -422.11945   0.99469738 
+    7000   -3360.1226    638.50387   -3998.6265    739.96323     14908.61   -19648.408    294.23739   -397.77334    1.0003771 
+    8000   -3350.5189    659.78194   -4010.3009    763.57322    14874.976   -19650.722    304.04281    58.154192    1.0015389 
+    9000    -3396.809    626.60232   -4023.4113    776.04899    14849.476    -19650.05    288.75287    263.83864    1.0055783 
+   10000   -3394.4848    642.63639   -4037.1212     711.4545    14901.365   -19651.143    296.14175    -1267.145    1.0016176 
+   11000   -3297.1389    686.72595   -3983.8649    753.45058     14907.57   -19646.446    316.45924    441.31675    1.0198802 
+   12000   -3411.7157    634.98327    -4046.699    757.47342    14841.968   -19647.665    292.61501   -70.867985    1.0182182 
+   13000   -3374.9645    634.51906   -4009.4836    715.92455    14921.027   -19648.011    292.40109   -665.68165    1.0105767 
+   14000   -3438.3513    638.93389   -4077.2852    724.17831    14845.131   -19648.377    294.43555   -1171.5416    1.0106067 
+   15000   -3365.0228    644.87938   -4009.9021    827.30298    14811.105   -19649.786    297.17537     1095.495    1.0020191 
+   16000   -3365.6605    640.00578   -4005.6663    733.30864    14911.539   -19651.433     294.9295   -893.58882   0.98401905 
+   17000   -3412.1185     652.8766   -4064.9951    808.29086    14774.583   -19649.833    300.86067    775.16386    1.0082802 
+   18000   -3413.1241    642.52146   -4055.6455    779.41048    14813.756   -19650.103    296.08878    239.37739    1.0140577 
+   19000   -3392.8412    652.52618   -4045.3674    780.92671    14821.147   -19649.131    300.69919   -21.897655   0.99598314 
+   20000   -3330.7426    663.82659   -3994.5692    737.44583    14915.667   -19651.054    305.90668   -465.12194    1.0017076 
+   21000   -3329.3496    676.78976   -4006.1393    709.91532    14929.303   -19647.492    311.88041   -877.40985   0.99447473 
+   22000   -3370.5698    636.53863   -4007.1085    773.13288    14865.407    -19649.07    293.33176    563.27108   0.99911745 
+   23000   -3349.9273    656.01208   -4005.9394    756.49013    14886.996   -19651.417    302.30557    34.763751    1.0056774 
+   24000   -3325.3063    672.60215   -3997.9084    760.64327    14886.531   -19647.632    309.95067   -164.43976   0.99872082 
+   25000    -3358.178    677.71691   -4035.8949    755.15482    14857.343   -19650.872    312.30766    -84.92193    1.0072161 
+   26000    -3347.382     672.1553   -4019.5373    750.87566    14875.682   -19648.128    309.74474   -450.18098   0.97896283 
+   27000   -3373.0732    664.42954   -4037.5027    805.42361    14801.784   -19647.775    306.18454    615.21813   0.99173282 
+   28000   -3405.9581    640.38635   -4046.3444    755.70742     14842.59   -19647.534    295.10488   -682.91397   0.99497801 
+   29000   -3391.7825    660.70223   -4052.4848    741.10988    14850.358   -19646.019     304.4669   -335.54942    1.0151568 
+   30000   -3420.3523    619.13732   -4039.4897    748.84158    14856.835   -19647.895    285.31283   -555.95656    1.0096362 
+   31000   -3418.7423    636.16294   -4054.9052    743.02294    14850.469   -19651.029    293.15863   -960.36278   0.98945511 
+   32000   -3298.6451    710.74972   -4009.3948    713.81064    14923.742   -19648.983    327.52995   -906.58524   0.99748877 
+   33000   -3345.6779    666.60707    -4012.285    733.59753      14901.4   -19650.877    307.18799   -612.23666     1.000792 
+   34000   -3398.4259    651.70407     -4050.13    728.38362    14868.157   -19648.637    300.32034   -949.57274    1.0088185 
+   35000   -3335.5822    679.38748   -4014.9697    748.94256    14883.767   -19650.181     313.0775   -113.94404    1.0070104 
+   36000    -3444.994    658.12175   -4103.1157    774.99324    14770.478   -19651.116    303.27776    -101.7667    1.0269793 
+   37000   -3404.8312    649.64154   -4054.4727    876.87186    14716.949   -19649.753    299.36988    2649.1268    1.0394635 
+   38000   -3344.8928    655.38456   -4000.2773    719.20801    14926.744   -19649.132     302.0164   -504.44754    1.0190516 
+   39000   -3352.8954    643.29653   -3996.1919    725.72981    14923.677   -19647.526    296.44595   -585.78876    1.0015543 
+   40000   -3369.9101    637.39998     -4007.31    746.91058    14895.384   -19651.745    293.72869    26.094236    1.0135339 
+   41000   -3281.4951    648.37198    -3929.867    726.88832     14990.21   -19649.256    298.78484    122.07948    1.0101835 
+   42000   -3352.4718      637.776   -3990.2478     698.8244    14953.386   -19645.083    293.90197   -323.99367    1.0349419 
+   43000   -3417.1937    648.96364   -4066.1573    810.87183    14771.133   -19649.478    299.05749    954.79757    1.0252468 
+   44000    -3399.018    651.38047   -4050.3985    748.86042    14846.364   -19648.669    300.17122    -128.0086    1.0188106 
+   45000   -3316.4994    663.83111   -3980.3305    730.84729    14933.283   -19646.334    305.90877   -471.03351   0.99292005 
+   46000   -3379.5773    634.41148   -4013.9888    726.68572    14907.788   -19650.575    292.35152   -362.34441    1.0203274 
+   47000   -3299.3383    678.74581   -3978.0841    808.75365    14860.115   -19650.314     312.7818    1105.5628   0.99140817 
+   48000   -3328.0267    663.94989   -3991.9766       738.84    14918.287   -19651.128     305.9635   -149.85725   0.99700805 
+   49000   -3393.8602    664.10659   -4057.9668      778.728    14808.309   -19648.368    306.03571    367.98933    1.0193482 
+   50000   -3327.2702    665.60161   -3992.8718    730.52205    14921.662   -19649.656    306.72465   -507.98309   0.99540583 
+   51000   -3408.9553    647.78836   -4056.7436    800.11595    14792.953   -19651.622     298.5159    733.58442    1.0140836 
+   52000   -3346.0292    674.59159   -4020.6208     741.7902    14885.791     -19651.2    310.86744   -253.31211    1.0140061 
+   53000   -3403.6702    647.30126   -4050.9714    702.44537    14892.703   -19650.153    298.29142   -1455.3963    1.0032006 
+   54000   -3402.2708    635.30832   -4037.5791    784.06045      14824.2   -19649.122     292.7648    456.18379     1.002472 
+   55000   -3356.8544    658.92367   -4015.7781     763.9178    14867.309   -19649.791     303.6473    383.12741    1.0146252 
+   56000   -3367.0719    647.68934   -4014.7613    795.24439    14836.387   -19650.473    298.47026    629.99251    1.0021374 
+   57000    -3331.368     668.9516   -4000.3196    755.42796    14890.939   -19649.119     308.2684    197.64025    1.0086867 
+   58000   -3419.3941    603.03817   -4022.4323    770.31208    14856.552   -19652.191    277.89397    193.13804    1.0014878 
+   59000    -3443.906    615.62832   -4059.5343    830.66206    14753.628   -19646.219     283.6958    746.99913    0.9980024 
+   60000   -3352.4508    639.91257   -3992.3633    756.76722    14897.558   -19648.528    294.88655   -351.80447   0.98469655 
+   61000   -3332.3304    654.29338   -3986.6238    738.23788    14921.388   -19648.685    301.51356   -412.09881   0.97910992 
+   62000   -3318.3617    659.16412   -3977.5258    743.21533    14926.246   -19649.542    303.75811   -249.54472    1.0021494 
+   63000   -3311.1132    642.26966   -3953.3829    723.58338    14967.469   -19647.287    295.97275   -385.33656    1.0034619 
+   64000   -3383.0314    629.93214   -4012.9636    730.04342    14904.941   -19649.613    290.28733   -969.93156    0.9878864 
+   65000   -3308.2098    674.52711    -3982.737    747.85911    14913.345   -19646.694    310.83773   -165.84809   0.98293571 
+   66000   -3364.2868     652.0621   -4016.3489    799.42941    14832.934    -19650.75    300.48533    917.61356    1.0108344 
+   67000   -3363.9885    638.70705   -4002.6955    761.21697    14884.338   -19650.305    294.33102    635.45937    1.0355664 
+   68000   -3334.0791    636.44049   -3970.5196    739.73877    14937.166   -19649.614    293.28653    68.912387    1.0182304 
+   69000   -3418.4919    634.00423   -4052.4961    820.51179    14773.769    -19648.83    292.16385    747.20053   0.99997246 
+   70000    -3373.947    631.42486   -4005.3719    711.02529    14931.736   -19650.858    290.97521   -1000.4585   0.98844045 
+   71000   -3343.3809    681.76184   -4025.1427    710.22237    14909.644    -19648.07    314.17166   -1169.1237   0.99971979 
+   72000   -3370.6387     671.8063    -4042.445    809.06517    14794.279   -19647.383    309.58392    1029.3304    1.0190096 
+   73000   -3363.0344    648.99348   -4012.0279    752.87791    14883.425   -19650.369    299.07124   -86.557401    1.0109394 
+   74000   -3344.0362    656.35024   -4000.3864    765.46402    14883.809   -19650.893    302.46141    811.73493    1.0251235 
+   75000   -3441.0221    643.37193    -4084.394    747.00535    14815.788   -19648.971     296.4807   -687.99101    1.0152371 
+   76000   -3368.2667    659.91054   -4028.1772    714.27352    14902.671   -19647.297    304.10208   -1093.9805   0.99495638 
+   77000   -3358.7851    646.86982   -4005.6549    760.48103    14880.703   -19648.521    298.09261   -42.803257   0.99194822 
+   78000   -3405.3542    646.26899   -4051.6232    751.04556    14847.343   -19651.631    297.81573     -366.845    1.0079396 
+   79000    -3334.737    652.95347   -3987.6905    773.64001    14886.896    -19649.86     300.8961    739.14565    1.0261828 
+   80000   -3364.4996    635.46853   -3999.9681    746.74747    14902.651   -19651.381    292.83863     27.34912    1.0271934 
+   81000   -3336.9105    626.37349    -3963.284    718.41756    14965.831   -19649.999    288.64743   -482.82365    1.0016949 
+   82000   -3294.8229    639.79024   -3934.6131    765.39251    14946.022   -19647.838    294.83018    937.00266    1.0108683 
+   83000   -3353.1695    650.04806   -4003.2176    770.82681    14873.109   -19648.497    299.55722    723.14608    1.0208075 
+   84000   -3401.9404    636.42544   -4038.3659     756.6727    14852.968   -19650.268     293.2796    42.460588    1.0109758 
+   85000    -3367.905     640.1287   -4008.0337    734.92136    14906.233   -19651.455    294.98614     83.80666    1.0318789 
+   86000   -3392.4387     646.2809   -4038.7196     806.8106     14801.83   -19649.186    297.82122    438.85782   0.99150301 
+   87000   -3384.7716    651.77287   -4036.5445    813.19595    14799.513    -19650.99    300.35205    798.80286    1.0038162 
+   88000   -3377.3051    657.90541   -4035.2105    821.94479    14791.328   -19650.478    303.17806    901.78308    1.0098357 
+   89000   -3342.4027    670.73846   -4013.1412    804.18895    14822.309   -19644.383    309.09183    1284.3841    1.0235279 
+   90000   -3420.2163    615.64957   -4035.8659    754.92363    14856.769   -19652.088    283.70559   -269.37533   0.99782546 
+   91000   -3328.1675    659.51188   -3987.6793    795.80348    14860.244   -19647.865    303.91836    215.60569   0.96995114 
+   92000   -3358.2213    656.90946   -4015.1307    801.52461    14825.995   -19648.965    302.71911    793.31406    1.0078421 
+   93000   -3373.1305    631.19068   -4004.3212    743.90076    14898.618   -19650.669     290.8673   -244.18726   0.99882981 
+   94000   -3417.4348    620.68383   -4038.1186    729.51892    14876.758   -19648.529     286.0255    -988.8428   0.99756826 
+   95000   -3360.5218    637.85203   -3998.3738    720.68596    14925.393   -19650.463      293.937     14.71448    1.0286742 
+   96000   -3314.0216    657.16917   -3971.1908    736.14127    14936.736   -19647.832    302.83879    254.74282    1.0241881 
+   97000   -3347.2386    654.74153   -4001.9801    737.48065    14906.209   -19650.784    301.72007   -392.11361    1.0058053 
+   98000   -3399.6443    645.62027   -4045.2646    805.86756    14795.989   -19650.991    297.51679    622.88014    1.0098148 
+   99000   -3409.0821    632.97743   -4042.0595    764.60187    14841.751   -19652.313    291.69067   -26.842273     1.018058 
+  100000   -3339.8374    658.30631   -3998.1437    761.06109    14888.636   -19652.093    303.36281   -6.0703178   0.98484226 
+  101000   -3362.1186    661.94979   -4024.0684    742.99972     14878.86   -19649.336    305.04181   -563.29767   0.99156528 
+  102000   -3386.5733    606.90665     -3993.48    772.90614     14877.66   -19648.487    279.67666    364.80743    1.0058843 
+  103000   -3324.9554    659.76653   -3984.7219    769.15339    14889.287   -19646.675    304.03571    513.48317   0.99712208 
+  104000   -3397.1866    620.62139    -4017.808     795.9375    14828.662   -19647.968    285.99672     907.0442    1.0077968 
+  105000   -3382.4995    648.25877   -4030.7583    797.25655    14816.713   -19649.467    298.73267    412.87326   0.99657057 
+  106000   -3333.7645    678.18678   -4011.9513    751.75647    14880.712   -19650.503    312.52419   -346.13564   0.98142904 
+  107000   -3354.9009    648.70234   -4003.6033    814.22481    14828.018   -19651.832    298.93708    1326.7249    1.0109212 
+  108000   -3323.7826    676.27053   -4000.0531    757.66342    14883.633    -19647.48    311.64114   -14.394857    1.0028648 
+  109000   -3355.5416    654.20276   -4009.7444    784.10263     14849.23   -19649.707     301.4718    1187.0686    1.0265429 
+  110000   -3380.3752    631.31939   -4011.6946    745.60134    14883.493   -19646.482    290.92661   -48.374809    1.0117319 
+  111000   -3401.8334    638.94498   -4040.7784    766.96923    14836.431   -19649.555    294.44066   -354.50407   0.99264426 
+  112000   -3413.5057    662.60937   -4076.1151    819.41803    14749.595   -19649.635    305.34576    659.18933    1.0062139 
+  113000   -3370.1107    632.33094   -4002.4416    772.99396    14868.719   -19650.231    291.39276    515.02396    1.0190904 
+  114000   -3354.0328    673.83429   -4027.8671    812.63712    14801.595   -19648.243    310.51846    985.88879     1.012164 
+  115000   -3270.8582    652.33372    -3923.192    709.91663    15011.308    -19648.42     300.6105   -514.77178   0.99091535 
+  116000   -3326.0255    649.26272   -3975.2882    765.32922    14904.188   -19650.521    299.19531    89.704998   0.99021519 
+  117000   -3314.6976    690.48407   -4005.1817    739.31178    14898.625   -19648.293    318.19107   -706.01302   0.98073407 
+  118000   -3395.3039    646.25987   -4041.5638    782.89725    14821.981   -19650.706    297.81153    469.89183    1.0183358 
+  119000   -3352.8785     648.9704   -4001.8489    743.77601    14896.931   -19649.255    299.06061   -72.754473    1.0087241 
+  120000    -3376.287    646.47293   -4022.7599    780.16074     14841.24   -19649.425    297.90972    677.92401    1.0343783 
+  121000   -3334.2648    653.54886   -3987.8137    807.03694    14847.086   -19647.143    301.17047    1231.7405    1.0080983 
+  122000   -3392.1736    659.25807   -4051.4317    790.08415    14802.976   -19648.342     303.8014    608.48434     1.015453 
+  123000   -3351.3844    661.13084   -4012.5152    765.68373     14865.89   -19647.859    304.66442    455.96449    1.0141785 
+  124000   -3399.7389    645.59268   -4045.3316    838.17932    14758.228   -19646.284    297.50407    1366.4127    1.0144045 
+  125000   -3377.9557    642.40716   -4020.3629    764.85444     14856.98   -19648.707    296.03611    50.832713     1.008197 
+  126000   -3430.9334    620.76964    -4051.703    819.17048    14776.823    -19651.21    286.06504    786.80724   0.99655482 
+  127000   -3304.0337    657.36979   -3961.4035    722.09865    14961.098   -19650.383    302.93124   -617.63058   0.99265288 
+  128000   -3350.4912    650.11432   -4000.6055    730.81891    14911.363   -19647.549    299.58775   -345.07238    1.0067467 
+  129000   -3352.3377    659.05496   -4011.3927     801.5679    14827.902   -19648.553     303.7078    1024.8803    1.0149634 
+  130000   -3331.3316    646.16758   -3977.4992    702.45572    14961.396   -19648.868      297.769   -813.36433    1.0174899 
+  131000   -3378.3014    654.56592   -4032.8673    783.17916    14827.183   -19646.825    301.63915    314.88338    1.0115592 
+  132000   -3294.3184    685.17163   -3979.4901    648.96238    15017.565   -19650.224    315.74297   -2184.2676   0.97657963 
+  133000   -3343.5645    683.09706   -4026.6615     735.6572    14883.576     -19651.4    314.78696   -1185.4466   0.99324975 
+  134000   -3362.5165    663.41639   -4025.9329    723.85251    14894.769   -19650.647    305.71765   -1275.2595   0.97595841 
+  135000   -3415.5801    631.64607   -4047.2262     737.9634    14860.936   -19650.533    291.07715   -1173.4651   0.99776548 
+  136000   -3387.9696    642.28653   -4030.2562    803.92941    14810.291   -19649.027    295.98052     558.5236    1.0037781 
+  137000   -3306.5591    669.23431   -3975.7934    765.46865    14899.052   -19648.694    308.39869   -144.69146   0.98454859 
+  138000   -3436.8724    604.66442   -4041.5368     827.0866    14774.497   -19649.223    278.64338    1039.4942    1.0040964 
+  139000   -3316.7286    642.07761   -3958.8062    770.14988    14910.151   -19647.123    295.88425    586.61636    1.0084817 
+  140000   -3435.4909    646.60473   -4082.0956    742.88993    14819.762   -19649.242    297.97045    -924.6196    1.0147274 
+  141000   -3349.8621    665.88867   -4015.7508     824.0151    14802.572    -19649.88    306.85693    1437.0343    1.0098301 
+  142000   -3389.4803    656.80813   -4046.2884     815.9995    14783.418   -19649.538    302.67241    618.52893    1.0030567 
+  143000   -3353.9126    657.39556   -4011.3081    754.07514    14876.046   -19648.455    302.94312   -761.67008   0.97429771 
+  144000   -3399.1395    648.34596   -4047.4854     757.3745     14842.47   -19650.302    298.77285   -290.76144    1.0002832 
+  145000   -3321.4046    672.82697   -3994.2315    727.01005    14923.103   -19648.023    310.05426   -94.548607    1.0135431 
+  146000   -3334.4314    646.05182   -3980.4832    718.68787    14945.962   -19650.513    297.71566   -765.92932   0.99702734 
+  147000   -3354.2563    655.47531   -4009.7316    732.63749    14902.593   -19649.108    302.05822    -430.8045    1.0182956 
+  148000   -3337.8871    654.61295      -3992.5    769.42856    14880.899   -19650.086    301.66082     755.7811    1.0223434 
+  149000    -3376.242    641.83503   -4018.0771    774.77423    14853.885   -19649.601    295.77246    361.77483    1.0099174 
+  150000   -3361.8006    636.53661   -3998.3372    794.62666    14850.839   -19648.304    293.33083    621.45504    1.0074849 
+  151000   -3385.8031     660.1222   -4045.9253    787.26849    14814.229   -19650.391    304.19961    540.19133    1.0151587 
+  152000   -3343.2856     669.2682   -4012.5538    753.90842    14877.678   -19648.544     308.4143   -75.500409     1.007318 
+  153000   -3302.9056     655.9137   -3958.8193    727.60445    14959.349   -19649.544    302.26024   -542.06617   0.97024109 
+  154000   -3364.4801    640.01767   -4004.4977    786.40365    14853.443   -19648.083    294.93498    167.89008   0.98655272 
+  155000   -3381.1697    648.14661   -4029.3163    745.34994    14870.872   -19649.681    298.68099   -484.22067   0.99713629 
+  156000   -3355.8323    690.06687   -4045.8991    801.03438    14796.077   -19647.031    317.99881    646.55058     1.010481 
+  157000   -3358.0471    624.66039   -3982.7075    751.73555    14908.971   -19646.858    287.85799    -171.8557    1.0112796 
+  158000   -3361.8345    615.05113   -3976.8857    756.69986    14910.547   -19648.063    283.42982    565.78305    1.0321741 
+  159000   -3354.6895    650.23744   -4004.9269    814.77489    14825.419   -19649.058    299.64448    1870.0288    1.0362961 
+  160000   -3387.3316    642.27094   -4029.6026    756.42682    14859.059    -19648.66    295.97334   -306.78395    1.0021255 
+  161000   -3343.0814    653.61712   -3996.6986    800.28065    14847.812   -19647.964    301.20192    595.15208   0.99194886 
+  162000   -3324.2673    657.09555   -3981.3628    792.19065    14870.232    -19648.33    302.80486    1199.9282     1.016541 
+  163000   -3342.7775    679.83215   -4022.6096    727.18841    14897.208   -19650.549    313.28241   -997.06935   0.97423699 
+  164000   -3379.4848    625.20354   -4004.6883    757.14884    14881.551   -19648.134    288.10828   -76.040761    0.9848039 
+  165000   -3386.1281    628.34429   -4014.4724    734.93844    14895.393   -19648.215    289.55562   -464.67688   0.99198902 
+  166000   -3424.9866    658.25206   -4083.2387    818.88571    14746.189   -19651.579    303.33781    614.68026    1.0066444 
+  167000   -3302.9751    671.15602   -3974.1311    685.34376    14987.713   -19650.202    309.28425   -1418.9099   0.99095467 
+  168000   -3327.7241    643.48556   -3971.2097     721.1792    14953.493   -19648.175    296.53306   -446.08256   0.99862443 
+  169000   -3431.0038    640.85754   -4071.8613    803.41985    14771.642   -19650.096    295.32201    376.19715    1.0057209 
+  170000   -3392.2951    632.96022   -4025.2553    780.55886    14838.676   -19647.453    291.68274    56.696342    1.0040923 
+  171000   -3345.5847    636.41469   -3981.9994    714.60203    14949.089    -19649.18    293.27464   -1535.0279   0.96942474 
+  172000   -3412.7904    624.36129   -4037.1517    797.10144    14813.176   -19649.883    287.72016    770.10845    1.0100035 
+  173000   -3332.2803    635.28695   -3967.5672    704.08272    14974.011   -19650.007    292.75495   -1081.8724   0.96294601 
+  174000   -3372.3767    600.06605   -3972.4427     711.3376    14958.707   -19647.835    276.52435   -963.09077   0.99238652 
+  175000   -3378.6046    669.43573   -4048.0404    769.70451    14830.409   -19650.915     308.4915   -171.35864    1.0062203 
+  176000   -3394.9346    634.14852   -4029.0831    693.23185    14923.391   -19648.477    292.23034   -1420.7325       1.0046 
+  177000   -3411.4372    652.44563   -4063.8828    816.49405    14765.108   -19649.331    300.66207    808.65833    1.0073721 
+  178000   -3366.5327    658.07457   -4024.6072    737.87074    14884.423   -19650.094    303.25602   -491.38544   0.99140371 
+  179000   -3434.1251    629.75987    -4063.885      773.094    14804.889   -19647.271    290.20795   -650.98858   0.99652083 
+  180000   -3383.3969    679.47789   -4062.8748    791.28905    14794.776   -19652.651    313.11917    390.13227    1.0109774 
+  181000    -3388.246    636.14319   -4024.3892    823.56405    14798.147   -19650.585    293.14953    1415.4269    1.0055541 
+  182000   -3408.0717    650.85109   -4058.9228    787.82137    14799.668   -19650.028    299.92727   -53.738357   0.99499849 
+  183000   -3340.7676    643.08656   -3983.8542     743.8686     14917.46   -19648.747     296.3492   -242.82649   0.99184185 
+  184000   -3433.1964    607.55441   -4040.7509    760.56557    14846.307    -19651.15    279.97516   -197.28739    1.0095467 
+  185000   -3401.7191    644.98431   -4046.7034    753.52973    14846.192   -19648.963    297.22372    13.718959    1.0174971 
+  186000    -3423.214    645.14548   -4068.3595    824.69067    14753.103   -19649.007      297.298    897.60049    1.0154011 
+  187000   -3344.7412    649.84528   -3994.5864     752.1529     14901.88   -19652.455    299.46377   -316.55785    1.0016456 
+  188000   -3324.6336    669.85221   -3994.4858    782.33881    14869.239   -19648.467    308.68343     344.3233   0.99889334 
+  189000    -3337.352    659.23929   -3996.5913    737.23792    14910.279   -19647.745    303.79275   -427.15321   0.99251298 
+  190000   -3408.1123    677.18274    -4085.295    814.76646    14747.084   -19649.094     312.0615    265.85399   0.99536771 
+  191000   -3374.5792    652.43146   -4027.0106    798.72937    14819.149   -19648.559    300.65554    589.27577    1.0024913 
+  192000   -3380.4072    663.81497   -4044.2222    764.97864    14837.259   -19648.504    305.90133    24.769315    1.0057958 
+  193000   -3333.7718    665.59132   -3999.3631     777.8822    14869.312   -19650.441    306.71991    341.07365    1.0001753 
+  194000   -3353.0683    659.14773   -4012.2161    728.41507    14904.858   -19649.309    303.75055   -526.17181    1.0020212 
+  195000   -3353.3614    680.88951   -4034.2509    733.19005    14881.482   -19651.024    313.76967   -818.00122    1.0004008 
+  196000   -3344.6073    652.72643   -3997.3337    746.06025    14902.023   -19648.103    300.79147    -542.4291   0.99601433 
+  197000   -3361.3955    649.81715   -4011.2127    778.20383    14857.622   -19650.459    299.45081    758.15369    1.0060976 
+  198000   -3375.0547    639.90978   -4014.9644    769.46044    14864.345   -19651.635    294.88526    541.36956    1.0146811 
+  199000   -3340.6462    680.56676   -4021.2129    742.41536    14883.325   -19650.541    313.62094   -242.81889    1.0130778 
+  200000   -3392.5132    655.59989   -4048.1131    788.37821    14810.426    -19650.31    302.11563    452.50967    1.0034285 
+Loop time of 586.711 on 12 procs for 200000 steps with 1089 atoms
+
+Performance: 29.452 ns/day, 0.815 hours/ns, 340.883 timesteps/s
+93.2% CPU use with 12 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 238        | 262.02     | 295.29     |  94.3 | 44.66
+Bond    | 0.14899    | 0.30132    | 1.345      |  58.1 |  0.05
+Kspace  | 123.09     | 156.93     | 180.54     | 121.8 | 26.75
+Neigh   | 21.186     | 21.238     | 21.272     |   0.6 |  3.62
+Comm    | 54.541     | 60.671     | 63.859     |  42.1 | 10.34
+Output  | 0.01158    | 0.012031   | 0.016306   |   1.2 |  0.00
+Modify  | 61.82      | 68.919     | 84.316     | 104.8 | 11.75
+Other   |            | 16.61      |            |       |  2.83
+
+Nlocal:        90.7500 ave         101 max          83 min
+Histogram: 3 1 1 2 0 1 0 1 1 2
+Nghost:        3759.42 ave        3809 max        3712 min
+Histogram: 2 0 0 3 2 1 1 0 2 1
+Neighs:        32260.6 ave       36917 max       28405 min
+Histogram: 1 1 2 4 0 0 1 1 0 2
+
+Total # of neighbors = 387127
+Ave neighs/atom = 355.48852
+Ave special neighs/atom = 2.0495868
+Neighbor list builds = 8468
+Dangerous builds = 4
+
+reset_timestep 0
+
+variable lambda equal ramp(0.0,1.0)
+variable minusl equal 1.0-v_lambda
+variable qC equal  0.48*v_lambda-0.24*(1.0-v_lambda)
+variable qH equal  0.06*(1.0-v_lambda)
+variable qF equal -0.12*v_lambda
+
+fix ADAPT all adapt/fep 100000     pair lj/cut/coul/long/soft lambda 2 4*5 v_minusl     pair lj/cut/coul/long/soft lambda 3 4*5 v_lambda     atom charge 1 v_qC     atom charge 2 v_qH     atom charge 3 v_qF     after yes
+
+thermo_style custom step etotal ke pe evdwl ecoul elong temp press density     v_lambda v_qC v_qH v_qF
+
+variable dlambda equal  0.05
+variable minusdl equal -0.05
+variable dqC equal  (0.48+0.24)*v_dlambda
+variable dqH equal -0.06*v_dlambda
+variable dqF equal -0.12*v_dlambda
+
+compute FEP all fep ${TK}     pair lj/cut/coul/long/soft lambda 2 4*5 v_minusdl     pair lj/cut/coul/long/soft lambda 3 4*5 v_dlambda     atom charge 1 v_dqC     atom charge 2 v_dqH     atom charge 3 v_dqF     volume yes
+compute FEP all fep 300     pair lj/cut/coul/long/soft lambda 2 4*5 v_minusdl     pair lj/cut/coul/long/soft lambda 3 4*5 v_dlambda     atom charge 1 v_dqC     atom charge 2 v_dqH     atom charge 3 v_dqF     volume yes
+
+fix FEP all ave/time 20 4000 100000 c_FEP[*] file fep01.fep
+
+dump TRAJ all custom 20000 dump.lammpstrj id mol type element xu yu zu
+dump_modify TRAJ element C H F H O
+
+run 2000000
+PPPM initialization ...
+  using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339)
+  G vector (1/distance) = 0.26771633
+  grid = 12 12 12
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.025848288
+  estimated relative force accuracy = 7.7841351e-05
+  using double precision FFTW3
+  3d grid and FFT values/proc = 1859 144
+FEP settings ...
+  temperature = 300.000000
+  tail no
+  lj/cut/coul/long/soft lambda 2-2 4-5
+  lj/cut/coul/long/soft lambda 3-3 4-5
+  1-1 charge
+  2-2 charge
+  3-3 charge
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12
+  ghost atom cutoff = 12
+  binsize = 6, bins = 4 4 4
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair lj/cut/coul/long, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (2) pair lj/cut/coul/long/soft, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (3) neighbor class addition, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 17.62 | 17.63 | 17.63 Mbytes
+Step TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Density v_lambda v_qC v_qH v_qF 
+       0   -3392.5233    655.59989   -4048.1232    788.37821    14629.081   -19468.975    302.11563    66.207268    1.0034285            0        -0.24         0.06           -0 
+    1000   -3298.0992    657.65773    -3955.757    774.91751     14732.78   -19467.522    303.06393    866.20882    1.0039707       0.0005     -0.23964      0.05997       -6e-05 
+    2000   -3304.0825    658.76893   -3962.8515    735.70601    14762.208   -19464.959      303.576    98.029186   0.99663138        0.001     -0.23928      0.05994     -0.00012 
+    3000   -3329.5912    659.32926   -3988.9205    746.12697    14727.934   -19469.177    303.83421    286.44037    1.0269761       0.0015     -0.23892      0.05991     -0.00018 
+    4000   -3361.4749    637.18587   -3998.6608    740.25795    14726.389   -19469.281    293.63002    116.15741    1.0199756        0.002     -0.23856      0.05988     -0.00024 
+    5000   -3385.9703    658.97835   -4044.9486    739.67555    14680.259   -19468.064     303.6725   -412.62959    1.0029951       0.0025      -0.2382      0.05985      -0.0003 
+    6000   -3367.7725    648.41532   -4016.1878     734.7276    14715.571   -19470.648    298.80481    -237.3813    1.0090708        0.003     -0.23784      0.05982     -0.00036 
+    7000   -3332.9745    689.79386   -4022.7684    701.71188    14743.732   -19471.711      317.873   -1009.3263    1.0167102       0.0035     -0.23748      0.05979     -0.00042 
+    8000   -3322.3039    684.62021   -4006.9241    740.88044    14715.977   -19466.549    315.48886   -342.56305   0.99924103        0.004     -0.23712      0.05976     -0.00048 
+    9000   -3262.4987     703.3531   -3965.8518    739.04587    14761.696   -19469.597    324.12141      117.176    1.0074038       0.0045     -0.23676      0.05973     -0.00054 
+   10000   -3349.5543    626.22093   -3975.7752    743.70513    14745.178    -19467.39    288.57712    118.31514    1.0060678        0.005      -0.2364       0.0597      -0.0006 
+   11000   -3368.0858    639.90449   -4007.9903    780.25809    14675.538   -19468.305    294.88282    524.12695    1.0086561       0.0055     -0.23604      0.05967     -0.00066 
+   12000   -3388.8391    623.09314   -4011.9322    793.55571     14659.52   -19467.991    287.13576    773.86081    1.0181442        0.006     -0.23568      0.05964     -0.00072 
+   13000   -3346.7248    652.68262   -3999.4074    751.24685     14714.12   -19467.328    300.77128    367.71499    1.0240267       0.0065     -0.23532      0.05961     -0.00078 
+   14000   -3379.9435     633.7428   -4013.6863    716.53588     14734.94   -19467.802    292.04337   -940.01815    1.0025797        0.007     -0.23496      0.05958     -0.00084 
+   15000   -3341.9393    648.03198   -3989.9713    736.61057    14738.688   -19468.534    298.62816    -354.2517     1.003566       0.0075      -0.2346      0.05955      -0.0009 
+   16000   -3295.8743    698.22461   -3994.0989    777.05737    14689.183   -19466.167    321.75809    155.46555   0.98304249        0.008     -0.23424      0.05952     -0.00096 
+   17000   -3352.5236      648.982   -4001.5056    808.21278    14656.429   -19470.192    299.06595    1375.9064    1.0224533       0.0085     -0.23388      0.05949     -0.00102 
+   18000   -3398.0771    622.89849   -4020.9756    722.45628    14722.493   -19469.105    287.04606   -1084.9603   0.97358475        0.009     -0.23352      0.05946     -0.00108 
+   19000   -3377.3518    635.44048   -4012.7923    734.12295    14716.891   -19466.974    292.82571   -653.89814   0.98778657       0.0095     -0.23316      0.05943     -0.00114 
+   20000   -3349.3146    656.94742    -4006.262    721.96503    14734.252   -19466.403     302.7366   -838.89592   0.98877193         0.01      -0.2328       0.0594      -0.0012 
+   21000   -3387.7967     659.7106   -4047.5073    787.89629    14628.269   -19467.295    304.00994    361.42026    0.9953313       0.0105     -0.23244      0.05937     -0.00126 
+   22000   -3410.7017    666.40399   -4077.1057    816.38344    14570.514    -19467.73    307.09441    873.00181    1.0205137        0.011     -0.23208      0.05934     -0.00132 
+   23000   -3349.4382    630.53802   -3979.9762     774.1562    14710.789   -19468.503    290.56654    74.949759   0.98011913       0.0115     -0.23172      0.05931     -0.00138 
+   24000   -3371.5612    657.28276   -4028.8439    789.28666    14646.957   -19467.825    302.89113    656.68044    1.0078096        0.012     -0.23136      0.05928     -0.00144 
+   25000   -3322.3016     663.0331   -3985.3347     781.0117     14696.36   -19466.714    305.54102    657.92301    1.0030428       0.0125       -0.231      0.05925      -0.0015 
+   26000   -3398.1571    637.52527   -4035.6824    767.29142    14657.421   -19466.476    293.78642   -381.35699   0.97604769        0.013     -0.23064      0.05922     -0.00156 
+   27000   -3431.6633    643.93268   -4075.5959    802.32206     14585.78    -19468.34    296.73911    427.24335    1.0054611       0.0135     -0.23028      0.05919     -0.00162 
+   28000   -3368.5102    669.38522   -4037.8955    719.17147    14707.265   -19468.869    308.46823   -1388.0127   0.98984228        0.014     -0.22992      0.05916     -0.00168 
+   29000   -3388.5093    672.63138   -4061.1407    751.03379    14654.209   -19469.989    309.96413   -808.09803   0.99356829       0.0145     -0.22956      0.05913     -0.00174 
+   30000   -3386.3659     650.3643   -4036.7302     712.6841    14711.663   -19466.559    299.70295   -1486.7433   0.97635924        0.015      -0.2292       0.0591      -0.0018 
+   31000   -3408.2624    644.63023   -4052.8926    812.46922    14597.759    -19470.17    297.06055    501.08651    1.0070784       0.0155     -0.22884      0.05907     -0.00186 
+   32000   -3348.6359    636.86084   -3985.4967    779.06443    14696.755   -19467.001    293.48024    774.49081    1.0250194        0.016     -0.22848      0.05904     -0.00192 
+   33000   -3353.3088    683.03312   -4036.3419    760.07919    14668.454   -19470.184    314.75749    140.25293    1.0073732       0.0165     -0.22812      0.05901     -0.00198 
+   34000   -3361.4156    665.06897   -4026.4846     824.7051    14609.708   -19468.107     306.4792    1163.1758   0.98847456        0.017     -0.22776      0.05898     -0.00204 
+   35000   -3379.5931    626.08963   -4005.6827    752.39579    14701.748   -19467.855    288.51662    77.267154    1.0055645       0.0175      -0.2274      0.05895      -0.0021 
+   36000    -3314.892    702.08591   -4016.9779     785.8376     14660.89   -19468.984    323.53746    371.19722     1.006044        0.018     -0.22704      0.05892     -0.00216 
+   37000   -3431.5137    635.31932   -4066.8331    764.60657    14630.014   -19467.155    292.76987   -101.59545     1.022675       0.0185     -0.22668      0.05889     -0.00222 
+   38000   -3375.6358    670.98077   -4046.6166    774.78552    14638.648   -19466.929    309.20349    313.85625    1.0078246        0.019     -0.22632      0.05886     -0.00228 
+   39000   -3258.2529    685.84021   -3944.0931    757.44896    14757.196   -19467.811    316.05107    809.80137    1.0134923       0.0195     -0.22596      0.05883     -0.00234 
+   40000   -3371.6954     637.8277   -4009.5231    729.81642    14720.927   -19466.434    293.92579   -839.81812    1.0046577         0.02      -0.2256       0.0588      -0.0024 
+   41000   -3444.0541    640.96731   -4085.0214    806.06189    14568.157   -19467.779    295.37259    301.65335    1.0160929       0.0205     -0.22524      0.05877     -0.00246 
+   42000   -3371.3049    611.19286   -3982.4977    786.11558     14692.56   -19467.888    281.65184     413.8671   0.98746769        0.021     -0.22488      0.05874     -0.00252 
+   43000   -3389.6035    615.65599   -4005.2595    751.40818    14702.551   -19468.296    283.70855   -296.35035    1.0054447       0.0215     -0.22452      0.05871     -0.00258 
+   44000   -3365.3318    665.39315    -4030.725    759.96455    14669.927   -19469.799    306.62859    219.29945    1.0139056        0.022     -0.22416      0.05868     -0.00264 
+   45000   -3378.2343    652.33333   -4030.5676    835.81893    14594.528   -19467.291    300.61032    1682.3909    1.0340114       0.0225      -0.2238      0.05865      -0.0027 
+   46000   -3395.2254    639.31123   -4034.5367    779.83578    14649.656   -19469.089    294.60943    360.53438   0.99518092        0.023     -0.22344      0.05862     -0.00276 
+   47000   -3371.8518    670.69734   -4042.5491     783.6802    14638.012   -19467.536    309.07288   -2.1513736   0.99161806       0.0235     -0.22308      0.05859     -0.00282 
+   48000   -3330.4318    682.84548   -4013.2773    728.46139    14719.344   -19467.008    314.67103   -780.74051    0.9945016        0.024     -0.22272      0.05856     -0.00288 
+   49000   -3389.4873    667.63853   -4057.1258    759.29234    14647.286   -19467.629    307.66331   -548.25545    1.0049995       0.0245     -0.22236      0.05853     -0.00294 
+   50000   -3352.5985    673.04258   -4025.6411    766.01199    14670.234   -19467.516    310.15362    198.43591    1.0148085        0.025       -0.222       0.0585       -0.003 
+   51000   -3310.8598    655.18007   -3966.0399    757.96887    14739.889   -19467.686    301.92217    275.57554    1.0025522       0.0255     -0.22164      0.05847     -0.00306 
+   52000   -3400.7143    651.57209   -4052.2864    738.38028    14673.122   -19470.075    300.25952   -285.03835    1.0260133        0.026     -0.22128      0.05844     -0.00312 
+   53000   -3365.9729    655.63071   -4021.6036    818.15722    14623.189   -19467.714    302.12983    1465.1063    1.0288181       0.0265     -0.22092      0.05841     -0.00318 
+   54000   -3389.5424    654.37841   -4043.9208    763.50005    14654.571    -19468.83    301.55274    201.12044    1.0029841        0.027     -0.22056      0.05838     -0.00324 
+   55000   -3356.7802    656.79739   -4013.5776     768.9359    14679.557   -19469.304    302.66746    393.59482    1.0148477       0.0275      -0.2202      0.05835      -0.0033 
+   56000   -3300.8303    635.37387   -3936.2042     771.8106     14751.89   -19466.596    292.79501    533.62674   0.99663997        0.028     -0.21984      0.05832     -0.00336 
+   57000    -3365.918    635.45698    -4001.375    773.79941    14687.257   -19468.386    292.83331    360.09286    1.0027345       0.0285     -0.21948      0.05829     -0.00342 
+   58000   -3333.7724    662.08901   -3995.8614    715.78134    14752.504   -19468.407    305.10596   -639.35935    1.0183873        0.029     -0.21912      0.05826     -0.00348 
+   59000   -3385.3363    685.24177    -4070.578    790.02038    14600.336   -19467.866    315.77529    824.28413    1.0388788       0.0295     -0.21876      0.05823     -0.00354 
+   60000   -3380.5031    645.35997   -4025.8631    785.19765    14652.262   -19469.996    297.39683     969.6963    1.0385506         0.03      -0.2184       0.0582      -0.0036 
+   61000   -3328.4672    617.46866   -3945.9358    744.15684    14772.301   -19469.257    284.54387   -14.946696   0.99937833       0.0305     -0.21804      0.05817     -0.00366 
+   62000   -3393.7407    618.15585   -4011.8966    736.89693    14712.778   -19466.347    284.86054    -638.0926    1.0055812        0.031     -0.21768      0.05814     -0.00372 
+   63000   -3387.9922    674.88352   -4062.8757    781.19116    14615.957   -19465.275    311.00197     730.3154     1.030067       0.0315     -0.21732      0.05811     -0.00378 
+   64000   -3427.5028    617.39143   -4044.8943    776.26167    14644.383   -19469.373    284.50828    209.57997    1.0118087        0.032     -0.21696      0.05808     -0.00384 
+   65000   -3372.9859    655.64871   -4028.6346    830.58451    14603.157   -19469.151    302.13812    1451.5354    1.0221359       0.0325      -0.2166      0.05805      -0.0039 
+   66000   -3400.9622    644.27566   -4045.2379    764.07695    14654.195   -19470.916    296.89716    24.712424    1.0291248        0.033     -0.21624      0.05802     -0.00396 
+   67000   -3322.5211    667.88174   -3990.4028    791.73596    14681.877   -19468.979    307.77539    1672.0548    1.0362944       0.0335     -0.21588      0.05799     -0.00402 
+   68000   -3408.6799    619.06427   -4027.7441    820.96643    14612.366   -19468.076    285.27916    1167.2999     1.022715        0.034     -0.21552      0.05796     -0.00408 
+   69000   -3401.9792     629.2697   -4031.2489    690.70984    14740.122   -19468.118    289.98207   -1823.1471    1.0022568       0.0345     -0.21516      0.05793     -0.00414 
+   70000    -3467.521    637.75026   -4105.2713    790.51409     14569.08   -19468.369     293.8901   -189.33657    1.0028313        0.035      -0.2148       0.0579      -0.0042 
+   71000    -3350.928    644.79259   -3995.7206    705.64059    14762.068   -19469.043    297.13537   -1018.6075     0.999508       0.0355     -0.21444      0.05787     -0.00426 
+   72000   -3348.3074    646.48688   -3994.7943    726.57421    14741.784   -19466.884    297.91614   -643.84606    1.0067726        0.036     -0.21408      0.05784     -0.00432 
+   73000   -3443.9342    619.26062   -4063.1949    788.24943     14609.27    -19467.16    285.36965    429.02643    1.0409586       0.0365     -0.21372      0.05781     -0.00438 
+   74000   -3355.5604    675.91447   -4031.4749     706.9751    14724.512    -19467.75    311.47706   -1256.2225   0.99334583        0.037     -0.21336      0.05778     -0.00444 
+   75000   -3397.5495    647.98366   -4045.5331    770.18729    14646.506    -19466.35    298.60589   -51.430177    1.0066868       0.0375       -0.213      0.05775      -0.0045 
+   76000   -3359.2488    677.49662   -4036.7455    783.66253    14643.047   -19468.719    312.20615      504.906    1.0132425        0.038     -0.21264      0.05772     -0.00456 
+   77000   -3405.6391     628.5652   -4034.2043    729.02332    14699.604   -19468.764    289.65741   -758.76677    1.0061112       0.0385     -0.21228      0.05769     -0.00462 
+   78000   -3343.6753    654.26242   -3997.9377    763.92769    14702.011   -19468.099    301.49929    465.49582    1.0065001        0.039     -0.21192      0.05766     -0.00468 
+   79000   -3351.5819    648.53453   -4000.1164    709.62453    14755.478   -19469.911    298.85974   -1130.7051   0.98745672       0.0395     -0.21156      0.05763     -0.00474 
+   80000   -3353.0437     661.0791   -4014.1228    790.59348    14658.262   -19468.875    304.64058    351.38933   0.99754123         0.04      -0.2112       0.0576      -0.0048 
+   81000   -3406.8702    643.66257   -4050.5327    790.76127    14625.014   -19469.852    296.61463     222.6739    1.0162448       0.0405     -0.21084      0.05757     -0.00486 
+   82000   -3393.3274    649.15049   -4042.4779    769.30963    14647.538   -19465.155     299.1436    147.20955    1.0061798        0.041     -0.21048      0.05754     -0.00492 
+   83000   -3350.5857     660.9414   -4011.5271    721.36823    14726.444   -19465.637    304.57712   -902.71292    1.0026184       0.0415     -0.21012      0.05751     -0.00498 
+   84000   -3362.5583    661.88305   -4024.4414    768.73354    14669.554   -19466.998    305.01105   -317.38112   0.99165798        0.042     -0.20976      0.05748     -0.00504 
+   85000   -3352.7825     660.4931   -4013.2756    714.22617    14736.689   -19469.105    304.37053   -915.68492    1.0014941       0.0425      -0.2094      0.05745      -0.0051 
+   86000   -3382.0292    658.37548   -4040.4047    839.63625    14582.432   -19467.056    303.39468    1565.8804    1.0127567        0.043     -0.20904      0.05742     -0.00516 
+   87000   -3297.9883    684.94432   -3982.9327    781.68505    14696.457   -19468.616    315.63822    590.42983    0.9874852       0.0435     -0.20868      0.05739     -0.00522 
+   88000   -3308.7386    666.31822   -3975.0568    727.11403    14758.141   -19467.745    307.05488    260.48134    1.0181578        0.044     -0.20832      0.05736     -0.00528 
+   89000   -3347.3023    644.09734   -3991.3997    785.15222    14686.234   -19468.214    296.81499     169.6842   0.98473027       0.0445     -0.20796      0.05733     -0.00534 
+   90000   -3359.3407    647.32131    -4006.662    766.19914    14694.496   -19470.948    298.30067    734.97648    1.0241317        0.045      -0.2076       0.0573      -0.0054 
+   91000   -3424.5212    636.68185    -4061.203    841.27231    14563.533   -19469.773    293.39776    1504.0459    1.0241642       0.0455     -0.20724      0.05727     -0.00546 
+   92000   -3422.6407    612.22702   -4034.8677    773.04339    14652.475   -19466.471     282.1284   -78.081239    1.0048466        0.046     -0.20688      0.05724     -0.00552 
+   93000   -3383.8819    623.79678   -4007.6787    739.38744    14713.433   -19467.025    287.46002    -514.1742    1.0031018       0.0465     -0.20652      0.05721     -0.00558 
+   94000   -3355.0485    658.99903   -4014.0475    708.86896     14743.18   -19468.437    303.68203   -823.06845    1.0067397        0.047     -0.20616      0.05718     -0.00564 
+   95000   -3372.3973    645.07739   -4017.4747    768.88044    14675.834   -19469.725    297.26662    33.488254   0.99638063       0.0475      -0.2058      0.05715      -0.0057 
+   96000   -3381.4169    666.55024   -4047.9671    769.54109    14641.417   -19468.021     307.1618   -329.35347    1.0032224        0.048     -0.20544      0.05712     -0.00576 
+   97000   -3360.2314    676.65585   -4036.8873    759.32001    14667.038   -19469.182     311.8187   -263.24695     1.007816       0.0485     -0.20508      0.05709     -0.00582 
+   98000     -3416.98    632.89874   -4049.8787    839.15253    14575.914   -19469.277    291.65441    1443.8187    1.0210721        0.049     -0.20472      0.05706     -0.00588 
+   99000   -3355.5898    669.68303   -4025.2728    763.50972    14669.064   -19466.712    308.60547   -156.94226    1.0108977       0.0495     -0.20436      0.05703     -0.00594 
+  100000    -3394.567    639.97116   -4034.5382    748.46305    14682.357     -19469.6    294.91355   -324.87546    1.0088015         0.05       -0.204        0.057       -0.006 
+  101000   -3336.4115    669.21049    -4005.622    766.58797    14689.072   -19466.165    308.38771    160.93899    1.0105483       0.0505     -0.20364      0.05697     -0.00606 
+  102000   -3389.8151    632.70242   -4022.5176    781.70573    14658.837   -19468.695    291.56394   -2.2358935   0.99315392        0.051     -0.20328      0.05694     -0.00612 
+  103000    -3299.724      671.381    -3971.105    768.19045    14721.765   -19465.361    309.38793    411.95785   0.99765656       0.0515     -0.20292      0.05691     -0.00618 
+  104000   -3337.5673    649.70113   -3987.2685    772.69001      14700.3   -19465.384    299.39734    342.23506    0.9985943        0.052     -0.20256      0.05688     -0.00624 
+  105000   -3364.5435    640.88889   -4005.4324    756.08651    14703.184   -19469.123    295.33646    392.93162    1.0340136       0.0525      -0.2022      0.05685      -0.0063 
+  106000   -3340.7652    688.61574   -4029.3809     741.3397     14691.51   -19467.835     317.3301    -467.0691    1.0253624        0.053     -0.20184      0.05682     -0.00636 
+  107000   -3446.8183    630.21797   -4077.0362    774.36791     14614.24   -19468.657    290.41905    177.60728    1.0338312       0.0535     -0.20148      0.05679     -0.00642 
+  108000   -3348.4875    623.56862   -3972.0561     741.0154    14749.985   -19469.036    287.35487     465.3493    1.0209718        0.054     -0.20112      0.05676     -0.00648 
+  109000   -3371.0658     666.3794   -4037.4452    811.68398    14612.289   -19466.072    307.08307    934.53483    1.0180939       0.0545     -0.20076      0.05673     -0.00654 
+  110000   -3382.8217      648.659   -4031.4807    769.77449    14661.002   -19468.392    298.91711   -75.380934   0.99726956        0.055      -0.2004       0.0567      -0.0066 
+  111000   -3344.2236    672.96062   -4017.1843    768.77462    14673.806   -19465.728    310.11585   -323.60318   0.98345962       0.0555     -0.20004      0.05667     -0.00666 
+  112000   -3346.5786    637.30491   -3983.8835    737.34334    14738.741   -19465.864    293.68488   -596.90701   0.99363571        0.056     -0.19968      0.05664     -0.00672 
+  113000   -3323.1142    652.21779    -3975.332    729.83371    14756.543   -19467.052    300.55708   -405.03916    1.0040828       0.0565     -0.19932      0.05661     -0.00678 
+  114000   -3288.5969    640.82866   -3929.4256    746.64537    14780.289   -19464.103     295.3087    41.197541   0.99863739        0.057     -0.19896      0.05658     -0.00684 
+  115000   -3380.4678    642.59835   -4023.0662    740.02911    14702.607   -19469.589    296.12422   -153.80266    1.0234054       0.0575      -0.1986      0.05655      -0.0069 
+  116000   -3378.8521    667.72875   -4046.5808    748.18439    14669.162   -19466.195    307.70489   -117.47782    1.0322729        0.058     -0.19824      0.05652     -0.00696 
+  117000   -3390.3688    657.52106   -4047.8898    797.38427    14618.679   -19466.287    303.00095    852.19499    1.0239083       0.0585     -0.19788      0.05649     -0.00702 
+  118000   -3305.5645    682.32376   -3987.8882    760.20183    14713.944   -19467.394    314.43061   -11.159431    0.9915003        0.059     -0.19752      0.05646     -0.00708 
+  119000   -3392.8828    645.11408   -4037.9969    788.05665    14636.826   -19468.105    297.28352    252.68938   0.99551321       0.0595     -0.19716      0.05643     -0.00714 
+  120000   -3362.3509    662.51622   -4024.8671    809.17488    14627.953   -19464.602    305.30283    884.54144    1.0000588         0.06      -0.1968       0.0564      -0.0072 
+  121000   -3292.9629    671.08721   -3964.0501      724.248    14773.704   -19465.979    309.25254   -616.23903   0.99181469       0.0605     -0.19644      0.05637     -0.00726 
+  122000   -3336.3622    652.53149   -3988.8937    726.93825    14745.787   -19466.642    300.70164   -402.11277    1.0096803        0.061     -0.19608      0.05634     -0.00732 
+  123000   -3385.1637    647.84524   -4033.0089    749.75874    14680.188   -19465.014    298.54211   -405.06738   0.98813122       0.0615     -0.19572      0.05631     -0.00738 
+  124000   -3395.6966     663.7764    -4059.473    827.61856    14577.281   -19466.891    305.88355    1116.7085     1.001496        0.062     -0.19536      0.05628     -0.00744 
+  125000   -3408.9435    667.08778   -4076.0313    757.63339    14631.189    -19468.47    307.40951   -788.22673   0.98941454       0.0625       -0.195      0.05625      -0.0075 
+  126000   -3371.6672    633.86742   -4005.5346    790.59414    14667.017   -19467.284     292.1008    494.51054   0.99330773        0.063     -0.19464      0.05622     -0.00756 
+  127000   -3382.2787    641.93357   -4024.2123    776.01158    14662.654   -19465.402    295.81787    7.6404013   0.99070475       0.0635     -0.19428      0.05619     -0.00762 
+  128000   -3366.9871    650.07492    -4017.062    745.63485    14699.522   -19465.754    299.56959   -403.60181   0.99929581        0.064     -0.19392      0.05616     -0.00768 
+  129000   -3409.8832    625.05911   -4034.9423    771.70985    14657.063   -19467.577    288.04173    472.08066    1.0197977       0.0645     -0.19356      0.05613     -0.00774 
+  130000   -3335.5024    657.46659    -3992.969    755.83369     14716.05   -19468.386    302.97584    79.863153    1.0131985        0.065      -0.1932       0.0561      -0.0078 
+  131000   -3348.1633    672.59964    -4020.763    728.73539    14713.336   -19467.597     309.9495   -618.08563    1.0016602       0.0655     -0.19284      0.05607     -0.00786 
+  132000   -3340.6026    675.34489   -4015.9475    707.65201    14740.019   -19467.445    311.21458    -1009.817   0.99612956        0.066     -0.19248      0.05604     -0.00792 
+  133000    -3347.397    669.58243   -4016.9794    776.51447    14670.279   -19467.745    308.55911    264.24627    1.0020985       0.0665     -0.19212      0.05601     -0.00798 
+  134000   -3434.8459    630.93663   -4065.7826    765.89034    14631.424   -19466.259    290.75022   -622.55415   0.99634395        0.067     -0.19176      0.05598     -0.00804 
+  135000   -3336.5207    661.68886   -3998.2096    759.32556     14706.86   -19468.682    304.92157    -113.5898    0.9939541       0.0675      -0.1914      0.05595      -0.0081 
+  136000   -3371.1154    639.47381   -4010.5892     790.5674    14662.165   -19468.105    294.68436    950.58507    1.0152594        0.068     -0.19104      0.05592     -0.00816 
+  137000   -3386.4794    655.74505   -4042.2244     795.7209     14624.78   -19467.957    302.18252    662.97124    1.0109727       0.0685     -0.19068      0.05589     -0.00822 
+  138000   -3331.9356    697.13731   -4029.0729    832.10133    14603.671    -19468.65    321.25703     1481.186    1.0001526        0.069     -0.19032      0.05586     -0.00828 
+  139000   -3472.1418    616.06807   -4088.2099    781.56449    14595.284   -19468.544    283.89845   -71.781901    1.0079798       0.0695     -0.18996      0.05583     -0.00834 
+  140000    -3405.946    629.47046   -4035.4165    760.51507    14667.168   -19467.546    290.07458   -88.759778    1.0051787         0.07      -0.1896       0.0558      -0.0084 
+  141000    -3375.657    635.44118   -4011.0982    751.90318    14699.967   -19466.973    292.82603   -191.25615     1.015621       0.0705     -0.18924      0.05577     -0.00846 
+  142000   -3331.5947    654.05449   -3985.6491    740.65715    14736.064   -19468.014    301.40347    225.26989    1.0187793        0.071     -0.18888      0.05574     -0.00852 
+  143000   -3423.1866    645.12763   -4068.3142    803.13127    14592.112   -19466.918    297.28977    553.37024    1.0213845       0.0715     -0.18852      0.05571     -0.00858 
+  144000   -3403.1706     657.4039   -4060.5745    717.98765    14684.209   -19468.969    302.94696   -933.30927    1.0163992        0.072     -0.18816      0.05568     -0.00864 
+  145000    -3335.412    655.21965   -3990.6317     748.9511    14723.327   -19467.739     301.9404   -622.04819   0.98025164       0.0725      -0.1878      0.05565      -0.0087 
+  146000   -3337.1699    655.49731   -3992.6672    743.99423    14726.014    -19468.74    302.06836   -64.480153    1.0145848        0.073     -0.18744      0.05562     -0.00876 
+  147000   -3375.4268    627.89497   -4003.3218    742.34451    14716.554   -19466.164    289.34856   -550.54272    1.0002671       0.0735     -0.18708      0.05559     -0.00882 
+  148000   -3423.1073    639.70605   -4062.8133    797.12777    14603.131   -19467.373    294.79138    371.15807    1.0045731        0.074     -0.18672      0.05556     -0.00888 
+  149000   -3344.6447    626.85656   -3971.5012    694.26345    14797.521    -19467.26    288.87004   -1301.7185   0.98526482       0.0745     -0.18636      0.05553     -0.00894 
+  150000   -3364.4851    657.20435   -4021.6894    763.30442    14680.136   -19469.067      302.855   -57.467863    1.0001802        0.075       -0.186       0.0555       -0.009 
+  151000   -3385.0235    670.45044   -4055.4739    778.49751    14628.123   -19467.607    308.95911    355.05095    1.0197989       0.0755     -0.18564      0.05547     -0.00906 
+  152000    -3364.225    623.89201    -3988.117     767.1876    14706.481    -19465.87     287.5039    554.53477    1.0177231        0.076     -0.18528      0.05544     -0.00912 
+  153000   -3370.8753    677.03474     -4047.91    787.43358    14630.626   -19469.684     311.9933    568.56906    1.0216018       0.0765     -0.18492      0.05541     -0.00918 
+  154000   -3387.7196    604.41477   -3992.1344    741.44761    14728.943   -19468.217    278.52834   -179.42921    1.0190007        0.077     -0.18456      0.05538     -0.00924 
+  155000   -3391.0427    632.41616   -4023.4589    757.24131    14680.877   -19466.151    291.43203   -423.95426   0.98925383       0.0775      -0.1842      0.05535      -0.0093 
+  156000   -3350.5491     653.7185   -4004.2676    699.51515    14758.704   -19467.628    301.24864   -1099.8757   0.98608149        0.078     -0.18384      0.05532     -0.00936 
+  157000   -3334.2476    629.59996   -3963.8475    736.29756    14762.906   -19468.205    290.13426   -613.37687   0.97942217       0.0785     -0.18348      0.05529     -0.00942 
+  158000   -3326.3237    650.49658   -3976.8203    779.25496    14705.385   -19465.188    299.76391    670.66822    1.0032983        0.079     -0.18312      0.05526     -0.00948 
+  159000   -3385.6212    663.28401   -4048.9052    736.23106    14678.794   -19468.569    305.65665   -808.37269   0.99218353       0.0795     -0.18276      0.05523     -0.00954 
+  160000   -3362.2645    631.34223   -3993.6068    773.66136    14693.908   -19466.023    290.93713    120.23638    1.0031356         0.08      -0.1824       0.0552      -0.0096 
+  161000   -3326.9109    637.84464   -3964.7556    723.87677    14772.849   -19466.863     293.9336   -307.70022   0.99858554       0.0805     -0.18204      0.05517     -0.00966 
+  162000   -3371.4453    679.23494   -4050.6802    784.95934    14629.136   -19469.757    313.00721    199.49965   0.99452895        0.081     -0.18168      0.05514     -0.00972 
+  163000   -3307.5676    673.33278   -3980.9004    764.94634     14716.79   -19467.333    310.28735    271.38749   0.98953059       0.0815     -0.18132      0.05511     -0.00978 
+  164000   -3358.4894    665.12128   -4023.6107    774.29939    14665.218   -19467.799     306.5033     278.9251    1.0098791        0.082     -0.18096      0.05508     -0.00984 
+  165000   -3421.0089    606.57179   -4027.5806    717.78635    14718.227     -19468.3    279.52234   -1110.3793   0.99041332       0.0825      -0.1806      0.05505      -0.0099 
+  166000   -3299.8568    678.10192   -3977.9588    713.27913    14771.066   -19467.823    312.48508   -1056.5125   0.97927022        0.083     -0.18024      0.05502     -0.00996 
+  167000   -3374.0158    631.12785   -4005.1437    726.99676    14730.637   -19466.893    290.83834   -203.53135    1.0161116       0.0835     -0.17988      0.05499     -0.01002 
+  168000   -3389.0253    656.75544   -4045.7807    758.55661    14656.175   -19464.458    302.64813      -215.33    1.0028399        0.084     -0.17952      0.05496     -0.01008 
+  169000   -3366.0152    659.67407   -4025.6893    741.13472    14696.753   -19467.431     303.9931   -490.74873    1.0188604       0.0845     -0.17916      0.05493     -0.01014 
+  170000   -3396.2384    666.46651   -4062.7049    806.69798    14596.377    -19468.85    307.12322    821.88554    1.0192089        0.085      -0.1788       0.0549      -0.0102 
+  171000   -3294.0183    652.69571    -3946.714    739.80488    14772.181   -19463.758    300.77731   -446.40144   0.97657409       0.0855     -0.17844      0.05487     -0.01026 
+  172000   -3376.8646    676.60472   -4053.4693    777.75135    14634.448   -19470.207    311.79514    645.45555    1.0342952        0.086     -0.17808      0.05484     -0.01032 
+  173000    -3382.699    643.85637   -4026.5554    800.55105    14637.576   -19468.702    296.70394    1230.3106    1.0390968       0.0865     -0.17772      0.05481     -0.01038 
+  174000   -3370.0188    650.75396   -4020.7727    790.79195    14647.494   -19464.945    299.88251    445.83757   0.99440674        0.087     -0.17736      0.05478     -0.01044 
+  175000   -3394.0429    648.56996   -4042.6129     763.4564    14654.098   -19466.869    298.87607   -864.80386    0.9745904       0.0875       -0.177      0.05475      -0.0105 
+  176000   -3348.9564    679.68094   -4028.6373    752.55466    14680.258   -19467.792    313.21274    -279.0765    1.0017963        0.088     -0.17664      0.05472     -0.01056 
+  177000     -3300.96    666.26045   -3967.2204    711.33052    14779.157   -19463.826    307.02826   -963.92955   0.98488219       0.0885     -0.17628      0.05469     -0.01062 
+  178000    -3314.773     675.3568   -3990.1298    768.75457    14703.588   -19468.801    311.22007    517.75977   0.99102907        0.089     -0.17592      0.05466     -0.01068 
+  179000   -3349.3234    652.99789   -4002.3213    807.30719    14652.674   -19467.512    300.91657    1296.2791    1.0166008       0.0895     -0.17556      0.05463     -0.01074 
+  180000   -3386.9008    662.59724   -4049.4981    760.27488    14654.403   -19468.797    305.34017    44.651711    1.0228066         0.09      -0.1752       0.0546      -0.0108 
+  181000   -3381.3585    636.86777   -4018.2262    768.12333    14676.631   -19468.495    293.48343   -39.005462   0.99113737       0.0905     -0.17484      0.05457     -0.01086 
+  182000   -3391.7294    636.97548   -4028.7049    766.83737    14665.485   -19467.481    293.53307    254.83531    1.0157534        0.091     -0.17448      0.05454     -0.01092 
+  183000   -3344.0487    639.50918   -3983.5579    749.78073    14731.382   -19467.753    294.70065   -71.569247   0.99566528       0.0915     -0.17412      0.05451     -0.01098 
+  184000   -3364.8759    645.00917   -4009.8851    808.28266    14644.278   -19467.613    297.23518      993.411    1.0135071        0.092     -0.17376      0.05448     -0.01104 
+  185000   -3363.9254    644.42436   -4008.3498    735.37084    14716.397   -19462.797    296.96569   -523.69852    1.0031253       0.0925      -0.1734      0.05445      -0.0111 
+  186000   -3378.0196     634.4786   -4012.4982    760.74128     14685.71    -19464.65    292.38245   -167.18239    1.0045533        0.093     -0.17304      0.05442     -0.01116 
+  187000   -3293.6579    684.91267   -3978.5706    722.76261    14761.402   -19467.142    315.62364   -604.37822    0.9954484       0.0935     -0.17268      0.05439     -0.01122 
+  188000   -3381.2104    641.89648   -4023.1068    810.34159    14627.249   -19465.782    295.80078    757.04899   0.99295582        0.094     -0.17232      0.05436     -0.01128 
+  189000   -3349.7713    626.74745   -3976.5188    785.26121    14702.294    -19467.84    288.81975    661.73751    1.0059472       0.0945     -0.17196      0.05433     -0.01134 
+  190000   -3351.3888    632.75376   -3984.1425    748.26676    14732.004   -19469.221     291.5876    388.49741     1.019604        0.095      -0.1716       0.0543      -0.0114 
+  191000   -3381.6646    635.52167   -4017.1862    722.13303    14723.143   -19466.255    292.86312   -734.11518    1.0048877       0.0955     -0.17124      0.05427     -0.01146 
+  192000   -3352.6478    641.64612   -3994.2939    682.27269    14786.899   -19467.474    295.68541   -1096.3167    1.0136566        0.096     -0.17088      0.05424     -0.01152 
+  193000   -3336.1421    656.15751   -3992.2996    779.57635    14690.488   -19467.308    302.37259     808.7676    1.0260566       0.0965     -0.17052      0.05421     -0.01158 
+  194000   -3379.7001    644.04439   -4023.7445    765.67877    14669.636   -19463.408    296.79059   -13.276297    1.0151943        0.097     -0.17016      0.05418     -0.01164 
+  195000   -3402.3097    645.16095   -4047.4707    755.79093    14658.502   -19466.873    297.30512   -465.44981    0.9930744       0.0975      -0.1698      0.05415      -0.0117 
+  196000   -3382.2754     676.0406    -4058.316    796.49704    14606.277   -19466.746    311.53518    37.757168   0.99646871        0.098     -0.16944      0.05412     -0.01176 
+  197000   -3335.0504    652.16439   -3987.2148    739.94061    14734.935   -19466.265    300.53247    387.19544    1.0334765       0.0985     -0.16908      0.05409     -0.01182 
+  198000   -3285.7783    667.77146   -3953.5498    721.59216     14787.87   -19467.088    307.72457   -86.727284    1.0133923        0.099     -0.16872      0.05406     -0.01188 
+  199000    -3370.873    648.73576   -4019.6087    696.48144    14744.459   -19465.775    298.95248     -1360.86    1.0055825       0.0995     -0.16836      0.05403     -0.01194 
+  200000   -3402.2725    666.55619   -4068.8286    764.49286    14632.193   -19470.207    307.16454   -397.06271   0.98923075          0.1       -0.168        0.054       -0.012 
+  201000   -3395.6429    657.63172   -4053.2746    768.62969    14641.177   -19466.515    303.05194   -68.131575    1.0103796       0.1005     -0.16764      0.05397     -0.01206 
+  202000   -3379.3941     630.9802   -4010.3743    799.59253    14645.556   -19462.581     290.7703     809.0541    1.0049216        0.101     -0.16728      0.05394     -0.01212 
+  203000   -3359.1905    668.10027   -4027.2908    782.32373    14650.068   -19467.008    307.87609   -48.995691   0.99926039       0.1015     -0.16692      0.05391     -0.01218 
+  204000   -3346.6475     643.8724   -3990.5199    773.01701    14698.487   -19466.575    296.71133     522.2151    1.0092188        0.102     -0.16656      0.05388     -0.01224 
+  205000   -3393.4901    646.34162   -4039.8318    820.44271    14600.184   -19466.035     297.8492    1050.9196    1.0056764       0.1025      -0.1662      0.05385      -0.0123 
+  206000   -3328.7105    655.60613   -3984.3166    798.14363    14675.184   -19464.027     302.1185    812.79287    1.0025211        0.103     -0.16584      0.05382     -0.01236 
+  207000   -3316.6014     680.4402   -3997.0416     748.0338    14718.973   -19467.607    313.56262    39.449012    1.0026625       0.1035     -0.16548      0.05379     -0.01242 
+  208000   -3396.7183    638.50522   -4035.2236    740.64723    14686.887   -19466.162    294.23801   -257.06709    1.0135057        0.104     -0.16512      0.05376     -0.01248 
+  209000   -3344.2847    660.88015   -4005.1648    731.77037    14723.493   -19465.923     304.5489   -362.08382    1.0108642       0.1045     -0.16476      0.05373     -0.01254 
+  210000   -3362.8742    654.30988   -4017.1841    763.66548    14683.878   -19468.306    301.52116    261.53727    0.9961657        0.105      -0.1644       0.0537      -0.0126 
+  211000   -3393.7667    653.57185   -4047.3385    724.12579    14689.774   -19466.373    301.18106   -869.88205    1.0048298       0.1055     -0.16404      0.05367     -0.01266 
+  212000   -3352.1865    655.47182   -4007.6583    734.49312    14717.648   -19467.073    302.05661   -236.89131    1.0026672        0.106     -0.16368      0.05364     -0.01272 
+  213000    -3370.357    666.40488   -4036.7619    725.39298    14695.561   -19463.952    307.09482   -943.98774   0.99991599       0.1065     -0.16332      0.05361     -0.01278 
+  214000   -3367.7445    667.44287   -4035.1873    779.14626    14647.114   -19467.207    307.57315     546.9821    1.0303326        0.107     -0.16296      0.05358     -0.01284 
+  215000   -3368.4014    672.97014   -4041.3715    750.32355    14667.166   -19464.668    310.12024    -384.7652   0.99961562       0.1075      -0.1626      0.05355      -0.0129 
+  216000   -3348.6829    649.22784   -3997.9107    840.04391    14622.371   -19466.533    299.17924    1465.7528    1.0009658        0.108     -0.16224      0.05352     -0.01296 
+  217000   -3336.3332    681.92117   -4018.2544    735.36029     14704.77   -19464.932    314.24508   -941.15425   0.98549365       0.1085     -0.16188      0.05349     -0.01302 
+  218000    -3289.592    696.34101    -3985.933    708.09221    14761.202   -19461.836    320.89008   -723.34101    1.0077174        0.109     -0.16152      0.05346     -0.01308 
+  219000   -3357.5355    659.57218   -4017.1077    735.07799    14710.393   -19465.735    303.94615   -596.90959    1.0077763       0.1095     -0.16116      0.05343     -0.01314 
+  220000   -3372.2952    636.54293   -4008.8381    722.91605    14732.607   -19467.194    293.33374   -751.65926   0.98865029         0.11      -0.1608       0.0534      -0.0132 
+  221000   -3388.0928    614.38455   -4002.4774    793.46184    14669.788   -19469.212    283.12264    1024.3955    1.0112591       0.1105     -0.16044      0.05337     -0.01326 
+  222000   -3369.6931     648.1022   -4017.7953    741.79767    14701.771   -19467.192    298.66052   -613.68961    1.0032658        0.111     -0.16008      0.05334     -0.01332 
+  223000   -3422.3427     652.1686   -4074.5113    805.04488    14583.907   -19469.286    300.53441     795.0057    1.0274863       0.1115     -0.15972      0.05331     -0.01338 
+  224000   -3300.2807     685.3612   -3985.6419    767.43809    14708.509   -19467.147    315.83033    483.84898    1.0003674        0.112     -0.15936      0.05328     -0.01344 
+  225000   -3347.0781    676.65582   -4023.7339    810.03533    14624.925    -19464.48    311.81869    1004.1546    1.0090463       0.1125       -0.159      0.05325      -0.0135 
+  226000   -3353.0489     636.4366   -3989.4855    803.77321    14667.345    -19464.81    293.28474    819.28197    0.9962449        0.113     -0.15864      0.05322     -0.01356 
+  227000    -3330.239    673.16079   -4003.3998    770.55568    14687.002   -19465.448     310.2081    628.99399     1.005763       0.1135     -0.15828      0.05319     -0.01362 
+  228000     -3352.58    666.02048   -4018.6004    761.70583    14679.945   -19465.464    306.91768   -21.047059    1.0086476        0.114     -0.15792      0.05316     -0.01368 
+  229000   -3370.8262    635.85876    -4006.685    729.01769    14722.657   -19463.262    293.01846   -844.54388   0.99599296       0.1145     -0.15756      0.05313     -0.01374 
+  230000   -3361.4788    680.30058   -4041.7794    834.71877    14587.598   -19466.805    313.49828    1449.4477    1.0182698        0.115      -0.1572       0.0531      -0.0138 
+  231000   -3387.8555    622.96267   -4010.8182    756.45572    14696.162   -19468.054    287.07564   -196.78433   0.99784357       0.1155     -0.15684      0.05307     -0.01386 
+  232000   -3355.0477    644.42083   -3999.4685    732.78771    14726.489   -19462.967    296.96406    -1051.793   0.97692081        0.116     -0.15648      0.05304     -0.01392 
+  233000   -3365.1304    652.23509   -4017.3655    797.73474      14646.7   -19465.768    300.56505    665.77141    1.0030738       0.1165     -0.15612      0.05301     -0.01398 
+  234000   -3357.9868    646.12013    -4004.107    694.34799    14762.492   -19465.641    297.74714   -1512.0156   0.99299744        0.117     -0.15576      0.05298     -0.01404 
+  235000   -3403.4574    657.93935   -4061.3968     761.7068    14640.942    -19468.34    303.19371   -191.42849    1.0189754       0.1175      -0.1554      0.05295      -0.0141 
+  236000   -3426.2198    619.56153   -4045.7813    761.50181    14658.417   -19468.012    285.50832   -31.732137    1.0210757        0.118     -0.15504      0.05292     -0.01416 
+  237000   -3352.3308    629.10953   -3981.4404      747.479    14731.922   -19463.202    289.90825    108.24402    1.0088384       0.1185     -0.15468      0.05289     -0.01422 
+  238000   -3356.5364    652.43661    -4008.973    724.72182     14724.74   -19462.877    300.65792   -1193.4228   0.99146422        0.119     -0.15432      0.05286     -0.01428 
+  239000   -3339.7211    645.52417   -3985.2453    716.40883    14758.563   -19463.804     297.4725   -714.91322    0.9938637       0.1195     -0.15396      0.05283     -0.01434 
+  240000   -3346.0039    675.50172   -4021.5056    760.98691    14680.924   -19466.077    311.28685   -59.518782   0.99542112         0.12      -0.1536       0.0528      -0.0144 
+  241000   -3304.1874    680.47542   -3984.6628    694.09669    14785.076   -19468.025    313.57885   -895.25318    1.0079876       0.1205     -0.15324      0.05277     -0.01446 
+  242000    -3364.212    673.10546   -4037.3174    765.24403    14660.888   -19468.486     310.1826     214.8133    1.0137498        0.121     -0.15288      0.05274     -0.01452 
+  243000   -3434.7545    630.32165   -4065.0762    739.73539    14661.512   -19469.713    290.46683   -858.95286    1.0264364       0.1215     -0.15252      0.05271     -0.01458 
+  244000   -3375.0143    643.07753   -4018.0918    761.18242    14685.695   -19467.455    296.34504    5.3366778    1.0047502        0.122     -0.15216      0.05268     -0.01464 
+  245000   -3340.3574    643.37354   -3983.7309    741.06484    14735.889   -19463.802    296.48144   -376.89084   0.97623616       0.1225      -0.1518      0.05265      -0.0147 
+  246000   -3426.3697    626.86394   -4053.2336    754.03881     14656.37   -19467.966    288.87343   -126.69241    1.0330783        0.123     -0.15144      0.05262     -0.01476 
+  247000   -3324.8821    672.39625   -3997.2783     729.5884    14736.432   -19465.698    309.85578   -312.94347    1.0121672       0.1235     -0.15108      0.05259     -0.01482 
+  248000   -3374.8629    643.92583   -4018.7887    769.63065    14671.537    -19464.94    296.73595    577.29032    1.0304838        0.124     -0.15072      0.05256     -0.01488 
+  249000   -3422.7342    659.94091   -4082.6751    793.51518    14587.982   -19468.213    304.11607    46.528985   0.99759493       0.1245     -0.15036      0.05253     -0.01494 
+  250000   -3433.6653    644.19191   -4077.8572    763.71251    14618.363   -19464.678    296.85857   -552.51125   0.99098603        0.125        -0.15       0.0525       -0.015 
+  251000   -3427.1256    629.02927   -4056.1548    796.24915    14610.375   -19467.412    289.87127    336.50484    1.0057917       0.1255     -0.14964      0.05247     -0.01506 
+  252000   -3394.6663    607.36925   -4002.0356    743.81063    14717.036   -19466.148    279.88983    102.35457     1.023114        0.126     -0.14928      0.05244     -0.01512 
+  253000   -3367.9264    642.15126   -4010.0776    738.79056    14717.169   -19469.744    295.91819   -483.88748   0.99665828       0.1265     -0.14892      0.05241     -0.01518 
+  254000    -3463.164    626.02855   -4089.1925    782.02559    14592.149   -19466.665    288.48847   -170.30383    1.0163299        0.127     -0.14856      0.05238     -0.01524 
+  255000   -3386.4106    659.99376   -4046.4044    753.62791    14665.207   -19467.958    304.14043    61.023183    1.0248721       0.1275      -0.1482      0.05235      -0.0153 
+  256000   -3393.4305     665.5819   -4059.0124    775.42602    14625.103   -19464.295    306.71557     526.5717    1.0365167        0.128     -0.14784      0.05232     -0.01536 
+  257000   -3377.8786    630.01528   -4007.8939    734.73841    14722.065   -19469.148    290.32564    277.86169    1.0396913       0.1285     -0.14748      0.05229     -0.01542 
+  258000    -3361.425    651.20623   -4012.6312    709.71358    14741.925   -19467.449    300.09093   -625.82657    1.0243817        0.129     -0.14712      0.05226     -0.01548 
+  259000   -3376.4801    642.99502   -4019.4751     746.1451    14697.753   -19466.521    296.30701   -234.28178    1.0111363       0.1295     -0.14676      0.05223     -0.01554 
+  260000    -3356.184    658.50585   -4014.6898    764.54805    14683.941   -19467.351    303.45476    63.257693    1.0040758         0.13      -0.1464       0.0522      -0.0156 
+  261000   -3288.0501    675.05919   -3963.1093     738.4602    14760.138   -19466.596    311.08292   -74.886745   0.99405767       0.1305     -0.14604      0.05217     -0.01566 
+  262000   -3382.4516    654.21535    -4036.667    747.68156    14678.639   -19466.482     301.4776   -496.13596   0.99313446        0.131     -0.14568      0.05214     -0.01572 
+  263000   -3395.1385    664.63797   -4059.7765    790.08956    14611.942    -19467.21    306.28058    296.35291    1.0228343       0.1315     -0.14532      0.05211     -0.01578 
+  264000   -3365.1901    656.50355   -4021.6937       755.44    14687.069   -19468.065    302.53206   -168.03945    1.0027703        0.132     -0.14496      0.05208     -0.01584 
+  265000   -3436.9021    614.97307   -4051.8751    735.01431    14674.188   -19466.565    283.39385   -933.26227    1.0079064       0.1325      -0.1446      0.05205      -0.0159 
+  266000   -3364.2578    665.58501   -4029.8428    713.10051    14719.494   -19466.111      306.717   -1501.2431   0.98540598        0.133     -0.14424      0.05202     -0.01596 
+  267000   -3350.4588    636.20677   -3986.6655    731.99564    14739.536   -19463.353    293.17883   -312.15463    1.0061113       0.1335     -0.14388      0.05199     -0.01602 
+  268000    -3382.044    664.81924   -4046.8632    727.85772    14687.294   -19467.186    306.36412   -641.88358    1.0173063        0.134     -0.14352      0.05196     -0.01608 
+  269000   -3426.1945    618.44855   -4044.6431    767.65139    14651.819   -19466.087    284.99543   -16.937373    1.0154173       0.1345     -0.14316      0.05193     -0.01614 
+  270000   -3445.3533    619.79651   -4065.1498    823.64456    14575.028   -19467.356     285.6166    610.81867    1.0027592        0.135      -0.1428       0.0519      -0.0162 
+  271000   -3456.3463     626.7811   -4083.1274    756.26766    14622.743    -19467.71    288.83526   -431.37475    1.0287753       0.1355     -0.14244      0.05187     -0.01626 
+  272000   -3365.0467    653.68097   -4018.7276    775.00119    14665.155   -19463.574    301.23134    270.93459   0.99124102        0.136     -0.14208      0.05184     -0.01632 
+  273000    -3343.916    662.56974   -4006.4857     797.0029    14658.291   -19465.446     305.3275    811.66761    1.0106909       0.1365     -0.14172      0.05181     -0.01638 
+  274000   -3342.5014    665.79036   -4008.2917    800.39174    14654.642   -19466.522    306.81163    809.65545    1.0053122        0.137     -0.14136      0.05178     -0.01644 
+  275000   -3377.7136    651.32843    -4029.042    762.77446    14672.375    -19466.97    300.14724   -232.49403    1.0001935       0.1375       -0.141      0.05175      -0.0165 
+  276000   -3371.6523    625.38046   -3997.0327    712.12515    14752.961   -19466.059    288.18981   -1098.7042   0.99737046        0.138     -0.14064      0.05172     -0.01656 
+  277000   -3391.3933    613.06813   -4004.4614    673.60209    14785.266   -19466.779    282.51601   -1782.7982   0.99793218       0.1385     -0.14028      0.05169     -0.01662 
+  278000   -3378.4366    653.74076   -4032.1774    723.96861    14709.181   -19467.919     301.2589   -723.26147    1.0025342        0.139     -0.13992      0.05166     -0.01668 
+  279000   -3358.3827    657.49105   -4015.8738    733.30669    14713.154   -19466.902    302.98712   -369.40428    1.0169468       0.1395     -0.13956      0.05163     -0.01674 
+  280000   -3340.4703    665.36163   -4005.8319    770.17034    14685.527    -19464.26    306.61407    460.58658    1.0165941         0.14      -0.1392       0.0516      -0.0168 
+  281000   -3345.1241    676.93673   -4022.0608     768.0847    14674.135   -19467.277    311.94814    292.95693    1.0068161       0.1405     -0.13884      0.05157     -0.01686 
+  282000   -3342.7628    650.87585   -3993.6386    784.32601    14685.603   -19468.194    299.93868    1575.4285     1.045859        0.141     -0.13848      0.05154     -0.01692 
+  283000   -3380.7985    662.57201   -4043.3705     740.6621    14680.553   -19466.651    305.32854   -155.84554    1.0299947       0.1415     -0.13812      0.05151     -0.01698 
+  284000   -3349.2711    632.96522   -3982.2364    757.15417    14720.818   -19464.582    291.68505    392.12336    1.0219196        0.142     -0.13776      0.05148     -0.01704 
+  285000   -3400.0341    635.96978   -4036.0038    777.34591     14650.41   -19467.175    293.06962    225.88302    1.0048109       0.1425      -0.1374      0.05145      -0.0171 
+  286000   -3349.0563    653.35349   -4002.4098    712.53561    14745.412   -19463.661    301.08043   -451.45321    1.0136971        0.143     -0.13704      0.05142     -0.01716 
+  287000   -3398.3011    635.65133   -4033.9524    739.74746    14687.484   -19465.179    292.92287   -437.22305    1.0221811       0.1435     -0.13668      0.05139     -0.01722 
+  288000   -3379.0925    645.59649    -4024.689     728.6592    14709.976   -19466.723    297.50583   -646.56692    1.0063727        0.144     -0.13632      0.05136     -0.01728 
+  289000   -3354.4549    649.34396   -4003.7989     741.7854    14715.535   -19465.466    299.23275    32.905951    1.0172009       0.1445     -0.13596      0.05133     -0.01734 
+  290000   -3288.0404    680.01413   -3968.0546    778.80976    14714.751   -19465.294    313.36628    1405.9955    1.0208659        0.145      -0.1356       0.0513      -0.0174 
+  291000   -3415.7949    627.79822   -4043.5932    775.40872    14643.421   -19465.885    289.30398    258.88568    1.0224785       0.1455     -0.13524      0.05127     -0.01746 
+  292000    -3414.406    610.91808   -4025.3241    802.08755    14636.609   -19468.107    281.52522    880.41566    1.0119672        0.146     -0.13488      0.05124     -0.01752 
+  293000   -3429.2387    623.25069   -4052.4894     758.0092     14654.99   -19468.118    287.20837   -302.29122    1.0059299       0.1465     -0.13452      0.05121     -0.01758 
+  294000   -3335.0583    648.05177   -3983.1101    737.05866    14741.007   -19465.572    298.63728   -303.81364   0.99288258        0.147     -0.13416      0.05118     -0.01764 
+  295000    -3405.038    625.13908    -4030.177    782.29669    14648.696   -19464.283    288.07858     628.1883    1.0196522       0.1475      -0.1338      0.05115      -0.0177 
+  296000   -3312.0068    675.10187   -3987.1087    662.91706    14810.443   -19464.921    311.10259   -1862.7816   0.98386389        0.148     -0.13344      0.05112     -0.01776 
+  297000   -3319.8513    659.74853   -3979.5998    706.28177    14775.169   -19466.486    304.02742   -855.24946   0.98449262       0.1485     -0.13308      0.05109     -0.01782 
+  298000   -3381.2559    658.10215    -4039.358    753.51416    14671.695   -19468.396    303.26873   -484.59753   0.99485406        0.149     -0.13272      0.05106     -0.01788 
+  299000   -3404.2749    663.07601   -4067.3509    699.59615    14695.724   -19466.815     305.5608   -1145.4547    1.0279139       0.1495     -0.13236      0.05103     -0.01794 
+  300000   -3385.5244    637.67777   -4023.2022    771.27861    14668.586   -19467.281     293.8567    140.21965    1.0037379         0.15       -0.132        0.051       -0.018 
+  301000   -3360.0594    664.40918   -4024.4686    699.73135    14737.084   -19465.413    306.17515    -1007.104    1.0212411       0.1505     -0.13164      0.05097     -0.01806 
+  302000   -3403.4354      621.565   -4025.0004    821.60643    14616.215   -19466.046    286.43156    926.39136    1.0040361        0.151     -0.13128      0.05094     -0.01812 
+  303000   -3370.0403     659.3954   -4029.4357    769.74283     14664.04   -19466.482    303.86469    82.302663    1.0069896       0.1515     -0.13092      0.05091     -0.01818 
+  304000   -3344.8718    649.36779   -3994.2396    745.73992    14724.262   -19467.982    299.24373   -360.63487   0.99669368        0.152     -0.13056      0.05088     -0.01824 
+  305000   -3383.6842     629.8829   -4013.5671    749.67608    14699.323   -19465.867    290.26464   -339.50319   0.99379868       0.1525      -0.1302      0.05085      -0.0183 
+  306000     -3391.72    635.57706    -4027.297    773.39204    14660.565   -19465.211    292.88864    68.062251    1.0154744        0.153     -0.12984      0.05082     -0.01836 
+  307000   -3351.1975    643.95784   -3995.1553    707.48775    14758.937   -19465.327     296.7507   -1122.3189   0.99077131       0.1535     -0.12948      0.05079     -0.01842 
+  308000   -3380.7399    642.60981   -4023.3497    788.49292    14649.075   -19464.652     296.1295    408.91614    1.0007201        0.154     -0.12912      0.05076     -0.01848 
+  309000   -3329.6751    683.86177   -4013.5368    785.59414    14662.999   -19466.693    315.13936    618.64091    1.0090067       0.1545     -0.12876      0.05073     -0.01854 
+  310000    -3347.676    674.33603    -4022.012    770.39666     14670.87   -19466.465    310.74967    373.64423    1.0099102        0.155      -0.1284       0.0507      -0.0186 
+  311000    -3361.055    634.44457   -3995.4995    749.06242     14719.04    -19467.07    292.36677   -331.69307   0.98700023       0.1555     -0.12804      0.05067     -0.01866 
+  312000   -3361.6968    651.23095   -4012.9278    764.98569    14683.493   -19463.809    300.10232    44.999264     1.001039        0.156     -0.12768      0.05064     -0.01872 
+  313000   -3346.3333    697.99788   -4044.3312    809.58292    14607.251   -19465.019    321.65361    805.82159    1.0142721       0.1565     -0.12732      0.05061     -0.01878 
+  314000   -3408.7881    625.94284   -4034.7309    769.17075    14656.665   -19464.016    288.44897    5.9589129     1.006733        0.157     -0.12696      0.05058     -0.01884 
+  315000   -3341.5973    675.76812   -4017.3654    754.48632    14690.095   -19466.083    311.40961    267.90345    1.0171355       0.1575      -0.1266      0.05055      -0.0189 
+  316000   -3398.0775    636.54499   -4034.6224    778.94773    14646.788   -19464.439    293.33469   -48.526722   0.99934062        0.158     -0.12624      0.05052     -0.01896 
+  317000   -3359.3857     624.0697   -3983.4554    752.19607    14726.095     -19464.6    287.58578    544.54204    1.0248853       0.1585     -0.12588      0.05049     -0.01902 
+  318000   -3350.9168    663.17885   -4014.0956    762.19282     14685.63   -19465.664    305.60819    117.10332    1.0030355        0.159     -0.12552      0.05046     -0.01908 
+  319000   -3324.1787    662.96448   -3987.1432     696.7007      14779.1   -19466.248     305.5094   -1074.1342      1.01022       0.1595     -0.12516      0.05043     -0.01914 
+  320000   -3324.4505    625.19944   -3949.6499    687.02912    14825.102   -19465.856    288.10639   -962.64896    1.0158996         0.16      -0.1248       0.0504      -0.0192 
+  321000   -3385.2236    651.60127   -4036.8249    741.01402    14686.577   -19467.368    300.27297   -211.08942     1.022378       0.1605     -0.12444      0.05037     -0.01926 
+  322000   -3262.4552    684.60739   -3947.0626    710.75966    14804.409   -19466.873    315.48295   -268.59142    1.0087675        0.161     -0.12408      0.05034     -0.01932 
+  323000   -3438.3685    629.64773   -4068.0162    744.56456    14650.719   -19466.006    290.15627   -663.18377    1.0022433       0.1615     -0.12372      0.05031     -0.01938 
+  324000   -3384.0422    611.25083   -3995.2931    799.79214    14668.973    -19467.04    281.67856     1293.748    1.0296349        0.162     -0.12336      0.05028     -0.01944 
+  325000   -3354.3047    641.30208   -3995.6068    754.88511    14711.207   -19464.941    295.52687    408.55849    1.0320298       0.1625       -0.123      0.05025      -0.0195 
+  326000   -3331.9939    644.60325   -3976.5971    746.28562    14740.741   -19467.249    297.04812    507.63418    1.0153125        0.163     -0.12264      0.05022     -0.01956 
+  327000   -3336.4572    654.75758   -3991.2148    763.89916    14707.744   -19467.052    301.72747    232.98463   0.99829467       0.1635     -0.12228      0.05019     -0.01962 
+  328000   -3339.5317    664.07838   -4003.6101    744.83968    14714.157   -19465.501    306.02271     126.0681    1.0210172        0.164     -0.12192      0.05016     -0.01968 
+  329000   -3397.4289    645.97156   -4043.4004    724.01214    14694.654    -19465.85    297.67867   -920.32836    1.0069773       0.1645     -0.12156      0.05013     -0.01974 
+  330000   -3388.1903    653.73827   -4041.9286    803.73588    14617.137   -19466.756    301.25775    788.02376    1.0125337        0.165      -0.1212       0.0501      -0.0198 
+  331000   -3371.1599    649.20405   -4020.3639    754.58364    14688.812   -19468.054    299.16828    63.915203     1.024106       0.1655     -0.12084      0.05007     -0.01986 
+  332000   -3360.0277    679.57659   -4039.6043    780.30158    14642.218   -19467.085    313.16465    329.04579    1.0130279        0.166     -0.12048      0.05004     -0.01992 
+  333000   -3309.9345    683.20304   -3993.1375    709.96384    14762.207   -19467.112     314.8358   -777.01351   0.99968307       0.1665     -0.12012      0.05001     -0.01998 
+  334000   -3355.7601     631.9114   -3987.6715    738.88787    14730.197   -19463.282    291.19942   -141.16716    1.0128914        0.167     -0.11976      0.04998     -0.02004 
+  335000   -3327.5137    641.94059   -3969.4543    739.55848    14755.635   -19467.271    295.82111    61.465917   0.99518761       0.1675      -0.1194      0.04995      -0.0201 
+  336000   -3357.0475    649.95789   -4007.0054    718.18128    14737.298   -19466.036    299.51566   -1061.3879   0.98770096        0.168     -0.11904      0.04992     -0.02016 
+  337000   -3365.9585    638.34185   -4004.3004    736.50197    14719.188   -19464.206    294.16272   -683.00998   0.98562663       0.1685     -0.11868      0.04989     -0.02022 
+  338000   -3347.1622    623.71075   -3970.8729     781.8906    14708.202   -19464.755    287.42037    1426.5478    1.0295735        0.169     -0.11832      0.04986     -0.02028 
+  339000   -3336.6989    624.88918   -3961.5881     735.6849    14766.981   -19467.106    287.96342   -180.93299    1.0013485       0.1695     -0.11796      0.04983     -0.02034 
+  340000   -3259.8281    675.86394   -3935.6921    758.39365    14762.903   -19461.968    311.45377    588.57159    1.0060113         0.17      -0.1176       0.0498      -0.0204 
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+  342000   -3376.7715    662.43594   -4039.2074    831.00469    14588.894   -19464.405    305.26584    1559.5862    1.0245805        0.171     -0.11688      0.04974     -0.02052 
+  343000   -3307.8718    649.08422    -3956.956    743.57557     14761.03   -19465.993    299.11306    249.00233    1.0178194       0.1715     -0.11652      0.04971     -0.02058 
+  344000   -3335.1875    681.84659   -4017.0341    730.25057    14714.251   -19465.009    314.21072   -351.50057    1.0092397        0.172     -0.11616      0.04968     -0.02064 
+  345000   -3296.6052    670.90225   -3967.5075    679.66011    14815.107    -19467.08    309.16731   -841.10735    1.0145758       0.1725      -0.1158      0.04965      -0.0207 
+  346000   -3379.8724    653.58539   -4033.4578    749.39495    14678.157   -19465.199     301.1873   -133.91866    1.0152284        0.173     -0.11544      0.04962     -0.02076 
+  347000   -3436.4483    640.05802   -4076.5063    772.79469    14614.519   -19466.628    294.95357   -99.301162    1.0184462       0.1735     -0.11508      0.04959     -0.02082 
+  348000   -3457.4839    613.60878   -4071.0927     810.4093    14578.573   -19464.697    282.76515    786.36935    1.0185204        0.174     -0.11472      0.04956     -0.02088 
+  349000   -3365.1065    632.92762   -3998.0341    754.88036     14709.62    -19465.61    291.66772   -387.95983   0.99391563       0.1745     -0.11436      0.04953     -0.02094 
+  350000   -3366.5543    648.21514   -4014.7694     813.1573    14630.076   -19464.179    298.71256      1215.48     1.022513        0.175       -0.114       0.0495       -0.021 
+  351000   -3374.9383    663.09445   -4038.0328    811.03034     14609.33   -19463.802     305.5693    900.77432     1.008484       0.1755     -0.11364      0.04947     -0.02106 
+  352000   -3407.2854    668.61998   -4075.9054    741.46537    14643.904   -19465.072    308.11559   -867.55921    1.0039995        0.176     -0.11328      0.04944     -0.02112 
+  353000   -3434.8365    622.93769   -4057.7742    769.64101    14633.638   -19465.007    287.06413    23.076288     1.030053       0.1765     -0.11292      0.04941     -0.02118 
+  354000   -3324.9446    651.16848   -3976.1131    743.01661    14742.909   -19466.429    300.07353    66.923721    1.0003225        0.177     -0.11256      0.04938     -0.02124 
+  355000   -3405.1925    619.85863   -4025.0511    747.74365     14688.78   -19467.812    285.64523   -294.76969    1.0123239       0.1775      -0.1122      0.04935      -0.0213 
+  356000    -3346.042     650.4215   -3996.4635    740.99908    14723.698   -19466.546    299.72931    -501.3898   0.99006868        0.178     -0.11184      0.04932     -0.02136 
+  357000   -3394.8132    644.56604   -4039.3792    750.37446    14674.373   -19467.704    297.03098   -526.42383    1.0005339       0.1785     -0.11148      0.04929     -0.02142 
+  358000   -3346.2092    656.46418   -4002.6734     769.2857    14687.053   -19466.066    302.51391    304.85412   0.99755081        0.179     -0.11112      0.04926     -0.02148 
+  359000   -3406.7805    652.17584   -4058.9564    783.90167    14620.092   -19468.486    300.53775    224.03857    1.0000398       0.1795     -0.11076      0.04923     -0.02154 
+  360000    -3353.786    655.30342   -4009.0894    739.74778    14716.331    -19467.29    301.97901   -323.19559    1.0157291         0.18      -0.1104       0.0492      -0.0216 
+  361000   -3349.8727    635.70135    -3985.574    764.96622     14711.41   -19465.626    292.94592     497.1765    1.0139419       0.1805     -0.11004      0.04917     -0.02166 
+  362000   -3385.3183    625.43626   -4010.7546    788.86412    14663.327   -19467.147    288.21553    762.91485    1.0158553        0.181     -0.10968      0.04914     -0.02172 
+  363000   -3401.8089    624.48733   -4026.2962    741.66146    14694.611   -19465.884    287.77824   -365.46033    1.0102066       0.1815     -0.10932      0.04911     -0.02178 
+  364000   -3323.4747    678.30048   -4001.7752    763.12704    14696.773   -19464.949    312.57658    432.88101    1.0201044        0.182     -0.10896      0.04908     -0.02184 
+  365000   -3346.7998    656.43621   -4003.2361    765.68548     14691.64   -19464.825    302.50103   -129.11255   0.99206115       0.1825      -0.1086      0.04905      -0.0219 
+  366000   -3323.7608    680.89902   -4004.6598    761.63585    14694.834   -19465.078    313.77405    495.11816    1.0124391        0.183     -0.10824      0.04902     -0.02196 
+  367000   -3358.8219    679.27282   -4038.0947    752.31546    14672.497   -19465.931    313.02466   -231.15261    1.0106619       0.1835     -0.10788      0.04899     -0.02202 
+  368000   -3366.5354    643.10636   -4009.6418    716.27447    14741.062   -19469.193    296.35832    -984.0008   0.99389392        0.184     -0.10752      0.04896     -0.02208 
+  369000   -3375.7199    639.68319   -4015.4031    831.60907    14614.475   -19466.696    294.78084    1314.7185    1.0082095       0.1845     -0.10716      0.04893     -0.02214 
+  370000   -3381.6012    632.78202   -4014.3832    755.46104    14693.384    -19467.77    291.60063    57.930403     1.011482        0.185      -0.1068       0.0489      -0.0222 
+  371000   -3331.9561    644.43191    -3976.388    754.64518     14729.82   -19466.374    296.96917    487.20724    1.0070503       0.1855     -0.10644      0.04887     -0.02226 
+  372000   -3295.2617    654.43725   -3949.6989    704.93241    14806.662    -19466.07    301.57986    115.27004    1.0284578        0.186     -0.10608      0.04884     -0.02232 
+  373000   -3428.3513    633.95768    -4062.309    733.91632    14666.092   -19465.927     292.1424    -437.1032    1.0318089       0.1865     -0.10572      0.04881     -0.02238 
+  374000   -3349.0999    669.34926   -4018.4492    718.70543    14727.029   -19466.873    308.45166   -493.38638    1.0223097        0.187     -0.10536      0.04878     -0.02244 
+  375000   -3381.9815    647.10754    -4029.089    751.10438    14681.857   -19465.279    298.20216    57.471615    1.0246103       0.1875       -0.105      0.04875      -0.0225 
+  376000   -3371.5004    679.76167   -4051.2621    770.85416    14639.826   -19467.029    313.24994   -55.774561    1.0124791        0.188     -0.10464      0.04872     -0.02256 
+  377000   -3317.0485    673.70003   -3990.7485    776.59669     14695.94   -19465.358    310.45659    197.18021   0.99411813       0.1885     -0.10428      0.04869     -0.02262 
+  378000   -3323.4422    664.25252   -3987.6947    783.68945    14687.452   -19463.852    306.10296    508.19885   0.99313148        0.189     -0.10392      0.04866     -0.02268 
+  379000   -3264.2147    695.61263   -3959.8273    724.85017    14776.845   -19465.731    320.55443    -48.50256    1.0057146       0.1895     -0.10356      0.04863     -0.02274 
+  380000   -3331.1072    634.36697   -3965.4742    700.33363    14797.306   -19467.144    292.33101   -1289.9814   0.98640327         0.19      -0.1032       0.0486      -0.0228 
+  381000   -3368.4246    640.55107   -4008.9757    772.22302    14681.863   -19468.295    295.18078   -151.43051    1.0002833       0.1905     -0.10284      0.04857     -0.02286 
+  382000   -3332.3982    620.62715   -3953.0254    746.09853    14759.833    -19463.52    285.99938    64.332312    1.0019793        0.191     -0.10248      0.04854     -0.02292 
+  383000   -3336.1638     651.0932    -3987.257    719.79243    14754.104   -19465.724    300.03884   -709.49057   0.99095336       0.1915     -0.10212      0.04851     -0.02298 
+  384000   -3326.4661    653.77685   -3980.2429    720.91152    14760.287   -19464.954    301.27553   -655.61664   0.98866716        0.192     -0.10176      0.04848     -0.02304 
+  385000   -3369.5778    648.23132   -4017.8091    745.33967    14697.795    -19465.39    298.72002   -402.35116    1.0132059       0.1925      -0.1014      0.04845      -0.0231 
+  386000   -3353.6508    651.63445   -4005.2853    740.05266    14717.111   -19466.092    300.28826    -210.6623    1.0036818        0.193     -0.10104      0.04842     -0.02316 
+  387000    -3316.231    665.27156   -3981.5026    753.70662    14726.593   -19466.727    306.57256    509.69175    1.0053976       0.1935     -0.10068      0.04839     -0.02322 
+  388000    -3393.629    618.40308   -4012.0321    765.90997    14679.448   -19463.763    284.97448    75.668017    1.0159885        0.194     -0.10032      0.04836     -0.02328 
+  389000   -3357.4927    629.00291   -3986.4956    728.55255     14743.92   -19463.213    289.85912   -709.31689    0.9931531       0.1945     -0.09996      0.04833     -0.02334 
+  390000   -3345.3898    627.62602   -3973.0159    820.58926     14667.58   -19465.563    289.22462    1516.8954    1.0017454        0.195      -0.0996       0.0483      -0.0234 
+  391000   -3370.4516    653.11755   -4023.5691    717.03739    14719.793   -19465.304    300.97171   -653.37671    1.0170248       0.1955     -0.09924      0.04827     -0.02346 
+  392000   -3314.6618    656.44149   -3971.1033    706.39602    14781.667   -19463.966    302.50346   -631.89971   0.99935587        0.196     -0.09888      0.04824     -0.02352 
+  393000   -3343.6385    692.94672   -4036.5852    772.43009    14652.857   -19465.886    319.32591      208.871    1.0078578       0.1965     -0.09852      0.04821     -0.02358 
+  394000   -3398.0307    643.24459   -4041.2753    768.01946    14653.583   -19466.909    296.42202   -313.18165   0.99856834        0.197     -0.09816      0.04818     -0.02364 
+  395000   -3462.9545    622.18488   -4085.1393    796.28452    14580.101   -19466.578    286.71722    274.75145    1.0166951       0.1975      -0.0978      0.04815      -0.0237 
+  396000   -3369.6227    637.07193   -4006.6947    804.09524    14650.981   -19465.614    293.57752     823.1067   0.98703094        0.198     -0.09744      0.04812     -0.02376 
+  397000   -3412.5953    655.18238   -4067.7777    824.43198    14570.271   -19468.326    301.92323    1136.3176    1.0185309       0.1985     -0.09708      0.04809     -0.02382 
+  398000   -3378.6066    655.42415   -4034.0308    800.32464     14624.69   -19464.073    302.03464    908.01816   0.99808869        0.199     -0.09672      0.04806     -0.02388 
+  399000   -3384.3528    668.01876   -4052.3715    744.22226     14666.01   -19468.375    307.83853   -486.83643    1.0129158       0.1995     -0.09636      0.04803     -0.02394 
+  400000   -3406.2827    651.24708   -4057.5298    815.37093    14587.845   -19466.904    300.10975    371.21036   0.99067451          0.2       -0.096        0.048       -0.024 
+  401000   -3408.1315      673.228   -4081.3595    815.43869    14565.058   -19466.534    310.23907    1061.5185    1.0245795       0.2005     -0.09564      0.04797     -0.02406 
+  402000   -3333.2138    667.79908   -4001.0129    741.91556    14716.608   -19464.956     307.7373   -660.68847   0.98874898        0.201     -0.09528      0.04794     -0.02412 
+  403000   -3329.1528    662.91286   -3992.0657    753.10813    14716.878   -19466.813    305.48561      302.792    1.0037679       0.2015     -0.09492      0.04791     -0.02418 
+  404000   -3339.7435    645.05585   -3984.7994    722.07483    14751.902    -19463.64    297.25669   -487.87787    1.0000091        0.202     -0.09456      0.04788     -0.02424 
+  405000   -3394.1307    616.97051   -4011.1013    803.99297    14647.028   -19466.425    284.31431    590.93949   0.99395373       0.2025      -0.0942      0.04785      -0.0243 
+  406000   -3336.7415    694.09836   -4030.8398    804.10518    14627.041   -19466.339    319.85661    352.78669   0.97822688        0.203     -0.09384      0.04782     -0.02436 
+  407000   -3338.5101    673.88897   -4012.3991    771.05647    14675.078   -19465.692    310.54366    540.06936    1.0190814       0.2035     -0.09348      0.04779     -0.02442 
+  408000   -3345.8396    640.74062   -3986.5802     756.0727    14717.726   -19465.167    295.26813   -43.441945   0.98200976        0.204     -0.09312      0.04776     -0.02448 
+  409000   -3398.6239    603.16397   -4001.7879    792.31818    14665.531   -19465.413    277.95194    322.99576    0.9885741       0.2045     -0.09276      0.04773     -0.02454 
+  410000    -3369.682    652.74425   -4022.4262    803.36325    14637.183   -19467.529    300.79968    639.80551    1.0034201        0.205      -0.0924       0.0477      -0.0246 
+  411000   -3311.2218    655.83112   -3967.0529    715.69055    14774.763    -19461.22    302.22218   -736.76766   0.98000286       0.2055     -0.09204      0.04767     -0.02466 
+  412000   -3402.4971    633.66027   -4036.1573    780.08651     14647.21   -19465.701    292.00534    248.95753   0.99710681        0.206     -0.09168      0.04764     -0.02472 
+  413000   -3400.1357    646.93925    -4047.075    738.77983    14677.918   -19466.619     298.1246   -696.50418    1.0021269       0.2065     -0.09132      0.04761     -0.02478 
+  414000   -3377.5089    660.17929   -4037.6882    755.52444    14670.082   -19466.288    304.22592   -1.3659241    1.0227894        0.207     -0.09096      0.04758     -0.02484 
+  415000   -3355.3113    648.85761   -4004.1689    728.36359    14730.991   -19466.466    299.00863   -526.91385   0.99967693       0.2075      -0.0906      0.04755      -0.0249 
+  416000   -3337.0434    649.40417   -3986.4476    741.24185     14734.64    -19465.88     299.2605   -218.20784    0.9955716        0.208     -0.09024      0.04752     -0.02496 
+  417000   -3352.3938     654.9669   -4007.3607    777.12244    14673.874    -19461.85    301.82393    614.46646    1.0228911       0.2085     -0.08988      0.04749     -0.02502 
+  418000   -3376.0237    659.71334   -4035.7371    677.27346     14749.28   -19465.432     304.0112   -2182.1109   0.99472474        0.209     -0.08952      0.04746     -0.02508 
+  419000   -3398.3521    633.45772   -4031.8098    742.33814    14688.141   -19466.152      291.912    -245.8559    1.0063125       0.2095     -0.08916      0.04743     -0.02514 
+  420000   -3426.9653    635.38631   -4062.3516    853.32686     14545.31   -19464.808    292.80074    1982.0332    1.0278602         0.21      -0.0888       0.0474      -0.0252 
+  421000   -3425.1926    662.60697   -4087.7995    753.76014    14622.999   -19467.416    305.34465   -604.80937    1.0154192       0.2105     -0.08844      0.04737     -0.02526 
+  422000   -3399.9965    648.39256    -4048.389    730.51826    14682.115   -19465.157    298.79432    -1335.184   0.99123576        0.211     -0.08808      0.04734     -0.02532 
+  423000   -3343.0227    632.42646   -3975.4491    722.08147    14767.729   -19467.655    291.43677   -520.11335   0.99735289       0.2115     -0.08772      0.04731     -0.02538 
+  424000   -3381.5297    664.35644   -4045.8862    757.99098    14659.849   -19465.878    306.15085    53.019738    1.0224903        0.212     -0.08736      0.04728     -0.02544 
+  425000   -3406.7996    639.61114   -4046.4107    727.36094    14688.086   -19465.394    294.74764   -1268.3303   0.99179314       0.2125       -0.087      0.04725      -0.0255 
+  426000   -3342.9129    696.01164   -4038.9246     782.5849    14636.672   -19462.365     320.7383    493.63215    1.0215636        0.213     -0.08664      0.04722     -0.02556 
+  427000    -3403.262    650.50763   -4053.7697    781.22307    14629.248   -19466.995      299.769    241.77041    1.0106314       0.2135     -0.08628      0.04719     -0.02562 
+  428000   -3364.5768    651.95585   -4016.5327     762.0973     14683.18   -19466.453    300.43637   -173.50798   0.99725662        0.214     -0.08592      0.04716     -0.02568 
+  429000   -3392.4495    633.38523   -4025.8347    774.99715    14658.477    -19463.56     291.8786    102.27348    1.0011189       0.2145     -0.08556      0.04713     -0.02574 
+  430000   -3399.9249    638.98214   -4038.9071     781.1277    14641.004   -19464.526    294.45778    198.34468    1.0002544        0.215      -0.0852       0.0471      -0.0258 
+  431000    -3370.538    644.99596    -4015.534    783.30307    14661.713   -19464.381    297.22909    277.94854   0.99251999       0.2155     -0.08484      0.04707     -0.02586 
+  432000   -3286.8639    664.84078   -3951.7047    790.54817    14717.832   -19464.791    306.37404     789.7866   0.98382951        0.216     -0.08448      0.04704     -0.02592 
+  433000   -3365.1388    658.74668   -4023.8855    749.34317    14685.319   -19465.196    303.56574   -769.72013   0.97858763       0.2165     -0.08412      0.04701     -0.02598 
+  434000   -3453.8886     674.6086   -4128.4972    796.28709    14541.358    -19470.13    310.87528    122.82497    1.0287085        0.217     -0.08376      0.04698     -0.02604 
+  435000   -3393.1434    657.44455   -4050.5879    766.53802    14645.747   -19468.305    302.96569     -104.975     1.009933       0.2175      -0.0834      0.04695      -0.0261 
+  436000   -3370.2318    643.06012    -4013.292     735.7206     14712.55   -19464.404    296.33701   -203.08472     1.014959        0.218     -0.08304      0.04692     -0.02616 
+  437000   -3350.8138    639.16642   -3989.9802    770.86583    14698.364   -19463.622     294.5427     -118.504    0.9903549       0.2185     -0.08268      0.04689     -0.02622 
+  438000   -3406.8674    631.26356   -4038.1309    770.45711    14650.624   -19463.875    290.90088   -59.473926    1.0094272        0.219     -0.08232      0.04686     -0.02628 
+  439000   -3351.0138    649.60164   -4000.6155    730.88658    14731.635     -19466.8     299.3515   -17.246493    1.0162667       0.2195     -0.08196      0.04683     -0.02634 
+  440000   -3344.8301    645.80916   -3990.6393    696.52788    14774.335   -19465.566    297.60383   -1268.2123    0.9865796         0.22      -0.0816       0.0468      -0.0264 
+  441000   -3424.8253    634.14042   -4058.9657    762.62111    14643.996    -19468.82    292.22661   -146.09801    1.0285774       0.2205     -0.08124      0.04677     -0.02646 
+  442000   -3348.7145    659.36068   -4008.0752    769.09766    14682.484   -19465.405    303.84869    227.03431    1.0119464        0.221     -0.08088      0.04674     -0.02652 
+  443000   -3378.0823    652.27683   -4030.3592    776.44098    14654.391   -19465.895    300.58428    498.41622    1.0252946       0.2215     -0.08052      0.04671     -0.02658 
+  444000   -3431.1442    612.45792   -4043.6021    805.29879    14614.434   -19466.974    282.23481    236.28347    1.0000587        0.222     -0.08016      0.04668     -0.02664 
+  445000   -3390.2532    672.64133   -4062.8946    735.28733      14665.4   -19468.629    309.96872   -1024.5573    1.0001368       0.2225      -0.0798      0.04665      -0.0267 
+  446000   -3370.6826    646.94126   -4017.6238    756.76779    14687.138    -19465.57    298.12553   -262.18119   0.99014682        0.223     -0.07944      0.04662     -0.02676 
+  447000   -3398.2904    652.63909   -4050.9295    795.30995    14615.036    -19466.16    300.75122    220.37887    0.9972582       0.2235     -0.07908      0.04659     -0.02682 
+  448000    -3327.645    684.68296   -4012.3279    810.08648    14641.726   -19467.019    315.51778    1167.7527    1.0091563        0.224     -0.07872      0.04656     -0.02688 
+  449000   -3300.1539    671.63634   -3971.7903    782.23313    14701.146   -19458.816     309.5056    338.15433   0.98676183       0.2245     -0.07836      0.04653     -0.02694 
+  450000   -3372.1326    640.03981   -4012.1724     722.7676    14728.793   -19466.859    294.94518   -243.43448    1.0193099        0.225       -0.078       0.0465       -0.027 
+  451000    -3402.695    661.43065   -4064.1256    818.26605    14580.556   -19466.553    304.80258    830.01558     1.003863       0.2255     -0.07764      0.04647     -0.02706 
+  452000   -3363.0708     653.8985   -4016.9693    813.81263    14630.279    -19464.38    301.33159    805.76212   0.99104378        0.226     -0.07728      0.04644     -0.02712 
+  453000   -3337.3145    670.88652   -4008.2011    764.82858    14691.218    -19466.67    309.16006    35.650201   0.99601868       0.2265     -0.07692      0.04641     -0.02718 
+  454000   -3358.5638    650.04687   -4008.6107    743.67548    14710.726    -19466.04    299.55667   -200.91394   0.99690247        0.227     -0.07656      0.04638     -0.02724 
+  455000   -3356.0545    653.64538   -4009.6999    741.73576    14708.049   -19463.332    301.21494   -358.75725   0.99106254       0.2275      -0.0762      0.04635      -0.0273 
+  456000   -3375.9688      616.394   -3992.3628    739.70611    14726.388   -19462.455    284.04865   -328.71579    1.0214556        0.228     -0.07584      0.04632     -0.02736 
+  457000   -3325.0948     652.6844   -3977.7792    679.61515    14801.546   -19462.971     300.7721   -1597.6155   0.99468719       0.2285     -0.07548      0.04629     -0.02742 
+  458000   -3400.4774    646.02833   -4046.5057    759.67083    14654.962    -19465.71    297.70483   -194.87302    0.9974183        0.229     -0.07512      0.04626     -0.02748 
+  459000     -3370.13    643.43428   -4013.5643     747.4455    14700.684   -19464.513    296.50943   -206.41421    1.0131448       0.2295     -0.07476      0.04623     -0.02754 
+  460000   -3386.6893    621.82245   -4008.5118     718.1285    14735.438   -19467.577     286.5502   -792.75371    1.0137839         0.23      -0.0744       0.0462      -0.0276 
+  461000   -3438.1206    631.60454   -4069.7251     715.7893    14676.118   -19465.025    291.05801   -1354.2492    1.0124667       0.2305     -0.07404      0.04617     -0.02766 
+  462000    -3339.697     682.4523   -4022.1493     763.4335     14676.76   -19466.558    314.48984    305.72837    1.0036416        0.231     -0.07368      0.04614     -0.02772 
+  463000   -3362.3985    643.57838   -4005.9769      718.915     14736.92   -19467.417    296.57584   -933.11912   0.99247221       0.2315     -0.07332      0.04611     -0.02778 
+  464000   -3361.9497    652.91292   -4014.8627    739.17488    14707.102     -19464.6    300.87741   -340.34322    1.0086199        0.232     -0.07296      0.04608     -0.02784 
+  465000   -3387.5922    677.90032   -4065.4925    782.74915    14615.016   -19468.023    312.39218    227.07161    1.0093276       0.2325      -0.0726      0.04605      -0.0279 
+  466000   -3364.7918    655.96818     -4020.76    769.71669    14672.168   -19465.923    302.28534    326.32419    1.0053856        0.233     -0.07224      0.04602     -0.02796 
+  467000   -3322.7826    661.24409   -3984.0267    781.02895    14696.679   -19465.012     304.7166      562.974   0.99070139       0.2335     -0.07188      0.04599     -0.02802 
+  468000   -3323.7762    662.73512   -3986.5113    731.96755    14742.023   -19465.228    305.40371      -214.76    1.0069277        0.234     -0.07152      0.04596     -0.02808 
+  469000   -3354.4739    628.32405    -3982.798      717.796    14762.339   -19465.917    289.54629   -507.98968    1.0117545       0.2345     -0.07116      0.04593     -0.02814 
+  470000   -3357.7412    648.71431   -4006.4555     740.2029     14715.04   -19466.024    298.94259    121.11791    1.0203888        0.235      -0.0708       0.0459      -0.0282 
+  471000   -3379.6338    642.51725    -4022.151    780.57514     14660.27   -19466.836    296.08684    512.48288     1.011778       0.2355     -0.07044      0.04587     -0.02826 
+  472000   -3241.7176    690.15614   -3931.8738     715.8497    14810.446   -19464.151    318.03995   -373.82148   0.99189439        0.236     -0.07008      0.04584     -0.02832 
+  473000   -3346.0546     639.9773   -3986.0319     777.4604    14695.124   -19463.747    294.91637    375.21041    1.0061224       0.2365     -0.06972      0.04581     -0.02838 
+  474000   -3313.4623    676.46258   -3989.9248    715.65521     14754.08   -19463.769    311.72964   -207.11448     1.019794        0.237     -0.06936      0.04578     -0.02844 
+  475000   -3368.4443    627.75091   -3996.1952    765.91986    14697.943   -19465.983    289.28217     296.1817    1.0009334       0.2375       -0.069      0.04575      -0.0285 
+  476000   -3407.4095    639.68392   -4047.0934    749.96272    14664.044   -19465.477    294.78118   -2.7078894    1.0254302        0.238     -0.06864      0.04572     -0.02856 
+  477000   -3337.7599    633.99402   -3971.7539    747.13058    14742.378   -19466.083    292.15914   -300.51722    1.0017129       0.2385     -0.06828      0.04569     -0.02862 
+  478000   -3285.6876     646.3862   -3932.0738    723.04165    14804.757   -19464.245    297.86974   -293.81824   0.98855403        0.239     -0.06792      0.04566     -0.02868 
+  479000   -3278.6107    659.26228    -3937.873    714.53801     14808.92   -19465.643    303.80334   -461.90474   0.97660386       0.2395     -0.06756      0.04563     -0.02874 
+  480000   -3373.8545    623.98727   -3997.8417     748.2925    14717.562    -19468.46     287.5478   -287.59412    1.0148263         0.24      -0.0672       0.0456      -0.0288 
+  481000   -3393.6624    658.30667   -4051.9691    758.12153    14650.166   -19464.311    303.36298   -680.74593      1.00248       0.2405     -0.06684      0.04557     -0.02886 
+  482000   -3347.0966     659.4066   -4006.5032    769.92589     14682.61   -19463.722    303.86985     180.9956    1.0101914        0.241     -0.06648      0.04554     -0.02892 
+  483000    -3347.174    645.57496   -3992.7489    723.36951    14745.025   -19464.566    297.49591   -791.57646   0.98864638       0.2415     -0.06612      0.04551     -0.02898 
+  484000   -3360.9521    663.94692    -4024.899    826.38671    14607.743   -19463.754    305.96213    991.31664   0.99325816        0.242     -0.06576      0.04548     -0.02904 
+  485000   -3407.4312    622.39509   -4029.8263    764.37618    14668.119   -19464.713    286.81409   -226.14226   0.99900179       0.2425      -0.0654      0.04545      -0.0291 
+  486000   -3335.5465    665.86451    -4001.411    745.96169    14715.373   -19464.824     306.8458   -164.92741     0.988271        0.243     -0.06504      0.04542     -0.02916 
+  487000   -3400.2765    632.74507   -4033.0215    780.04524    14650.197   -19466.766     291.5836    273.24773    1.0015692       0.2435     -0.06468      0.04539     -0.02922 
+  488000   -3389.4366     627.2749   -4016.7115    803.68841    14642.456    -19466.56    289.06281    546.61235    1.0102388        0.244     -0.06432      0.04536     -0.02928 
+  489000   -3325.6191    690.50043   -4016.1195    732.88788    14713.072   -19465.277    318.19861   -531.54035    1.0049839       0.2445     -0.06396      0.04533     -0.02934 
+  490000   -3380.6341    628.18379   -4008.8179    738.03888    14714.592   -19466.411    289.48165    78.313842    1.0197959        0.245      -0.0636       0.0453      -0.0294 
+  491000   -3438.1659    648.02345   -4086.1894    775.77676    14600.414   -19465.805    298.62423   -192.19908    1.0119036       0.2455     -0.06324      0.04527     -0.02946 
+  492000   -3361.2186    662.76163   -4023.9802    711.00723    14724.869   -19465.349    305.41592   -990.72391    1.0061042        0.246     -0.06288      0.04524     -0.02952 
+  493000   -3421.4498    630.29076   -4051.7405    723.76816    14684.941   -19465.594     290.4526   -965.87198    1.0174366       0.2465     -0.06252      0.04521     -0.02958 
+  494000   -3379.4247    630.64711   -4010.0718    749.28213    14702.279   -19466.324    290.61681    158.88648    1.0170489        0.247     -0.06216      0.04518     -0.02964 
+  495000   -3363.0558    642.57546   -4005.6313    731.95674    14718.638   -19462.047    296.11367   -209.99795    1.0249711       0.2475      -0.0618      0.04515      -0.0297 
+  496000   -3439.0568    645.30879   -4084.3656    791.84075    14585.368   -19466.721    297.37325    277.87929    1.0218773        0.248     -0.06144      0.04512     -0.02976 
+  497000   -3401.2028     640.2208   -4041.4235    725.27069    14692.175   -19464.812    295.02858   -1033.5876   0.98952268       0.2485     -0.06108      0.04509     -0.02982 
+  498000   -3308.4494    653.30583   -3961.7553    794.93061    14703.089   -19464.952    301.05847    1401.0889    1.0050777        0.249     -0.06072      0.04506     -0.02988 
+  499000   -3334.6938     672.2982    -4006.992    731.83162    14722.248   -19465.533    309.81059   -306.33082    1.0125948       0.2495     -0.06036      0.04503     -0.02994 
+  500000    -3435.678    617.41114   -4053.0891    729.45939    14681.839   -19466.894    284.51737   -768.33339    1.0233365         0.25        -0.06        0.045        -0.03 
+  501000   -3379.0735    663.47923   -4042.5527    766.55912    14655.336   -19468.576    305.74661     334.0615    1.0278638       0.2505     -0.05964      0.04497     -0.03006 
+  502000   -3316.5178    661.98276   -3978.5005    788.70002    14695.258   -19467.431      305.057    1193.3814    1.0107861        0.251     -0.05928      0.04494     -0.03012 
+  503000   -3349.2353    641.19015   -3990.4254    731.36332    14739.434   -19465.164    295.47529   -299.00312    1.0181072       0.2515     -0.05892      0.04491     -0.03018 
+  504000   -3423.1288    656.52167   -4079.6504    825.40555    14557.816   -19467.289     302.5404    837.55095    1.0156393        0.252     -0.05856      0.04488     -0.03024 
+  505000   -3425.9816    658.94467   -4084.9262    770.94673    14607.483   -19467.896    303.65698   -487.66733    1.0058021       0.2525      -0.0582      0.04485      -0.0303 
+  506000   -3477.4448    628.25865   -4105.7034    807.02135    14551.278   -19469.058    289.51615    514.89239    1.0203216        0.253     -0.05784      0.04482     -0.03036 
+  507000   -3405.8635    643.62806   -4049.4915    714.75704    14695.956   -19463.933    296.59873   -1577.6634    1.0001255       0.2535     -0.05748      0.04479     -0.03042 
+  508000   -3333.4373    655.20393   -3988.6412    762.84313    14709.778   -19465.972    301.93316    278.09615    1.0111727        0.254     -0.05712      0.04476     -0.03048 
+  509000   -3379.9047    625.20898   -4005.1137    765.07798    14693.335   -19465.517    288.11079     351.7387    1.0210482       0.2545     -0.05676      0.04473     -0.03054 
+  510000   -3360.7869    641.40697   -4002.1939    733.50636    14724.639   -19464.641     295.5752   -552.37003   0.98017157        0.255      -0.0564       0.0447      -0.0306 
+  511000   -3369.2273    644.82838   -4014.0556    781.01845    14666.187   -19465.243    297.15187    422.58466    1.0085982       0.2555     -0.05604      0.04467     -0.03066 
+  512000   -3387.5253    662.54756   -4050.0729    754.18848    14660.767   -19467.284    305.31727   -478.86877    1.0103612        0.256     -0.05568      0.04464     -0.03072 
+  513000   -3345.0031    641.00987    -3986.013    797.93846    14674.166   -19463.596    295.39221     1087.549    1.0142762       0.2565     -0.05532      0.04461     -0.03078 
+  514000   -3370.5941    655.80504   -4026.3992    726.63335    14708.919   -19464.696    302.21016   -280.09154    1.0280472        0.257     -0.05496      0.04458     -0.03084 
+  515000   -3422.5139    662.07766   -4084.5916    763.51189    14615.929   -19467.299    305.10074   -711.72763    1.0171174       0.2575      -0.0546      0.04455      -0.0309 
+  516000   -3387.2216     627.2709   -4014.4925    728.02952    14719.669   -19466.233    289.06097   -1156.8824   0.98318584        0.258     -0.05424      0.04452     -0.03096 
+  517000   -3364.4456    654.58749   -4019.0331    747.33654    14695.961   -19466.558    301.64909   -435.26591   0.99246673       0.2585     -0.05388      0.04449     -0.03102 
+  518000   -3386.5437    656.58308   -4043.1267    717.13334    14702.352   -19466.054     302.5687   -1376.8775   0.98169131        0.259     -0.05352      0.04446     -0.03108 
+  519000   -3396.8372    642.48218   -4039.3194    752.14413    14670.275   -19464.145    296.07068   -469.02352    1.0044429       0.2595     -0.05316      0.04443     -0.03114 
+  520000   -3374.8291    619.94362   -3994.7727    768.53439    14697.216   -19464.304    285.68439      262.512    1.0106884         0.26      -0.0528       0.0444      -0.0312 
+  521000   -3377.2722    665.85072   -4043.1229    834.73309    14581.206   -19464.771    306.83945    1733.2565    1.0209512       0.2605     -0.05244      0.04437     -0.03126 
+  522000   -3319.5636     654.7693   -3974.3329    746.78775    14737.964   -19464.343    301.73287   -67.768511   0.99675046        0.261     -0.05208      0.04434     -0.03132 
+  523000   -3393.8628    653.78732   -4047.6501    752.91147    14659.369   -19464.293    301.28035   -51.370313    1.0234457       0.2615     -0.05172      0.04431     -0.03138 
+  524000   -3371.4178    674.09169   -4045.5095    825.78693    14591.737   -19467.089    310.63708     1531.832    1.0185223        0.262     -0.05136      0.04428     -0.03144 
+  525000   -3311.3254    682.08208   -3993.4075    767.69943    14700.723   -19466.874    314.31924    733.26903   0.99808081       0.2625       -0.051      0.04425      -0.0315 
+  526000   -3379.5393    659.14222   -4038.6815    760.92461    14659.564   -19464.061    303.74802   -185.89372    1.0061041        0.263     -0.05064      0.04422     -0.03156 
+  527000   -3405.7625    626.43751      -4032.2    751.60101    14676.519   -19463.733    288.67693   -52.234494    1.0071303       0.2635     -0.05028      0.04419     -0.03162 
+  528000   -3365.5449    651.71068   -4017.2555      797.071    14645.547   -19464.663    300.32339    1013.9399    1.0074917        0.264     -0.04992      0.04416     -0.03168 
+  529000   -3398.3902    649.51011   -4047.9003    776.56217    14638.441    -19465.87    299.30932    -62.71204   0.99365706       0.2645     -0.04956      0.04413     -0.03174 
+  530000   -3405.9056    622.77692   -4028.6825    766.87972    14664.648   -19464.066    286.99004    -102.5859    1.0081962        0.265      -0.0492       0.0441      -0.0318 
+  531000   -3248.3317    679.25767   -3927.5893      769.373    14764.859   -19465.692    313.01768    1024.6616    1.0049674       0.2655     -0.04884      0.04407     -0.03186 
+  532000   -3369.7254    653.20429   -4022.9297    761.37749    14678.393   -19466.506    301.01168    435.20117     1.019077        0.266     -0.04848      0.04404     -0.03192 
+  533000   -3323.0967    682.25811   -4005.3548    746.48548    14706.117   -19464.644    314.40035   -55.373968     1.016313       0.2665     -0.04812      0.04401     -0.03198 
+  534000   -3394.1498    649.55788   -4043.7077    797.57389     14619.96   -19467.207    299.33133    658.19668    1.0179939        0.267     -0.04776      0.04398     -0.03204 
+  535000   -3332.5699    654.48787   -3987.0578    766.19675    14704.896   -19463.037    301.60318    86.741819   0.99721006       0.2675      -0.0474      0.04395      -0.0321 
+  536000    -3373.936    633.91804    -4007.854    752.92888    14699.496   -19465.541    292.12413    173.24091    1.0218407        0.268     -0.04704      0.04392     -0.03216 
+  537000   -3308.6437    650.34594   -3958.9896    741.48488    14758.556   -19465.062    299.69449   -118.04277   0.99550751       0.2685     -0.04668      0.04389     -0.03222 
+  538000   -3343.7797    646.73479   -3990.5145    785.11636    14686.531    -19466.26    298.03039    644.72449   0.99926562        0.269     -0.04632      0.04386     -0.03228 
+  539000   -3348.5366    673.13272   -4021.6693    829.57123    14609.459   -19464.096    310.19516    1925.1475    1.0234904       0.2695     -0.04596      0.04383     -0.03234 
+  540000   -3414.6911    611.25147   -4025.9426    752.59576    14679.149   -19462.433    281.67885   -424.77174   0.99708707         0.27      -0.0456       0.0438      -0.0324 
+  541000   -3348.3731    659.90246   -4008.2755     719.2723    14732.264   -19465.565    304.09835   -1209.0298   0.99999716       0.2705     -0.04524      0.04377     -0.03246 
+  542000   -3339.4044    621.04128   -3960.4457    722.14619    14776.135   -19463.684    286.19022   -369.80734    1.0145313        0.271     -0.04488      0.04374     -0.03252 
+  543000   -3301.3568    689.17047   -3990.5273    713.96347    14755.801   -19466.118    317.58573   -479.49978    1.0122304       0.2715     -0.04452      0.04371     -0.03258 
+  544000   -3343.7404    643.71408   -3987.4545    672.85182    14797.764   -19464.214    296.63837   -2011.8185   0.98662616        0.272     -0.04416      0.04368     -0.03264 
+  545000   -3415.6063    636.08536   -4051.6917    765.12401    14644.273   -19465.102    293.12288   -780.31351   0.98271373       0.2725      -0.0438      0.04365      -0.0327 
+  546000   -3405.9626    610.02349   -4015.9861    758.60349    14685.685   -19465.102    281.11297   -403.33623   0.98879346        0.273     -0.04344      0.04362     -0.03276 
+  547000   -3334.6026    670.94057   -4005.5432    767.66808     14685.94   -19464.916    309.18497    49.684336   0.98119124       0.2735     -0.04308      0.04359     -0.03282 
+  548000   -3361.5622    651.74048   -4013.3027    788.04786    14659.028   -19465.536    300.33712   -27.880145   0.97603391        0.274     -0.04272      0.04356     -0.03288 
+  549000   -3435.7976    607.58589   -4043.3834    810.60625    14609.887   -19467.403    279.98966    555.33796    1.0010411       0.2745     -0.04236      0.04353     -0.03294 
+  550000   -3350.3303    635.34555   -3985.6758    776.56992    14695.277   -19463.549    292.78196    442.16495    0.9898121        0.275       -0.042       0.0435       -0.033 
+  551000   -3362.2813    658.06725   -4020.3486    777.06433    14663.385   -19465.826    303.25265    1160.3695    1.0376537       0.2755     -0.04164      0.04347     -0.03306 
+  552000   -3406.6463    637.13343   -4043.7797    736.42237    14681.479   -19465.069    293.60585   -325.11577    1.0357744        0.276     -0.04128      0.04344     -0.03312 
+  553000   -3347.5406    673.53302   -4021.0737    803.94827    14635.518   -19465.253    310.37963    816.15757    1.0013964       0.2765     -0.04092      0.04341     -0.03318 
+  554000   -3345.8282    639.54603   -3985.3742    771.23249    14702.952   -19464.078    294.71764    906.42684    1.0188696        0.277     -0.04056      0.04338     -0.03324 
+  555000   -3383.7535    680.53681   -4064.2903     742.1237    14656.596    -19467.48    313.60714   -140.78575    1.0280758       0.2775      -0.0402      0.04335      -0.0333 
+  556000   -3314.2486    659.08841    -3973.337    694.75672    14790.692   -19465.348    303.72322   -971.88022    1.0231084        0.278     -0.03984      0.04332     -0.03336 
+  557000   -3332.5887    669.68989   -4002.2786    723.97401     14735.64   -19465.489    308.60863   -687.40495   0.99906338       0.2785     -0.03948      0.04329     -0.03342 
+  558000   -3378.1126     664.4119   -4042.5245    794.63263    14620.018   -19463.084    306.17641    1026.9331     1.026215        0.279     -0.03912      0.04326     -0.03348 
+  559000    -3366.509    633.61052   -4000.1195    807.08178    14655.627   -19465.616    291.98242    1324.0717    1.0201652       0.2795     -0.03876      0.04323     -0.03354 
+  560000   -3446.1134     601.0702   -4047.1836    770.57432    14642.259    -19464.16    276.98708    -196.2397    1.0155233         0.28      -0.0384       0.0432      -0.0336 
+  561000   -3380.7227    647.73471   -4028.4574    736.33253    14694.001   -19462.396    298.49117      67.1341    1.0420006       0.2805     -0.03804      0.04317     -0.03366 
+  562000   -3374.8147    658.78204   -4033.5967    811.10977     14616.89   -19465.886    303.58203    1151.4597    1.0165114        0.281     -0.03768      0.04314     -0.03372 
+  563000   -3375.8745    667.01155    -4042.886    775.29846    14641.752   -19464.827    307.37438   -162.71533    1.0074989       0.2815     -0.03732      0.04311     -0.03378 
+  564000   -3292.1994    658.94831   -3951.1477    730.19563    14780.485   -19466.364    303.65866   -281.16333   0.99908659        0.282     -0.03696      0.04308     -0.03384 
+  565000   -3366.3969     662.7534   -4029.1503    788.44463    14646.479   -19467.386    305.41213    829.26419    1.0181955       0.2825      -0.0366      0.04305      -0.0339 
+  566000   -3355.5951     654.6006   -4010.1957    769.41221    14681.581    -19465.31    301.65513    466.48482    1.0179007        0.283     -0.03624      0.04302     -0.03396 
+  567000   -3426.2092    614.52799   -4040.7372    804.54705    14615.274    -19463.75    283.18874    775.56789    1.0169475       0.2835     -0.03588      0.04299     -0.03402 
+  568000   -3351.5785    672.64338   -4024.2219    791.37173    14646.914   -19466.199    309.96966    365.47928    0.9999011        0.284     -0.03552      0.04296     -0.03408 
+  569000   -3284.2018    698.52542   -3982.7273    782.96475    14693.642   -19462.296    321.89671    498.43013   0.98588513       0.2845     -0.03516      0.04293     -0.03414 
+  570000   -3360.2308    637.76869   -3997.9994    698.68762    14764.044   -19464.873     293.8986   -1132.6782   0.99539847        0.285      -0.0348       0.0429      -0.0342 
+  571000   -3279.0375    665.44937   -3944.4869     758.9533    14756.589   -19464.885    306.65449    680.83075    1.0121037       0.2855     -0.03444      0.04287     -0.03426 
+  572000   -3391.1748    661.52926    -4052.704     798.8395    14609.124   -19464.378    304.84802    1086.9972    1.0430577        0.286     -0.03408      0.04284     -0.03432 
+  573000   -3320.7408    657.27475   -3978.0156    730.25915    14755.195   -19467.648    302.88744   -151.31653    1.0050847       0.2865     -0.03372      0.04281     -0.03438 
+  574000   -3406.4854    664.26569   -4070.7511    758.36303    14634.955     -19467.9    306.10903   -372.81291     1.013745        0.287     -0.03336      0.04278     -0.03444 
+  575000   -3312.8657    649.96457   -3962.8303    782.31285    14717.368   -19467.631    299.51874    1079.7618    1.0286754       0.2875       -0.033      0.04275      -0.0345 
+  576000   -3448.2513    630.29558   -4078.5469    776.68822    14605.928   -19464.335    290.45481    -3.477917    1.0201096        0.288     -0.03264      0.04272     -0.03456 
+  577000   -3375.1233    651.77162   -4026.8949    801.79408    14630.422   -19463.951    300.35147    1339.8243    1.0211385       0.2885     -0.03228      0.04269     -0.03462 
+  578000   -3342.9101     663.6757   -4006.5858    744.45522     14711.01   -19465.455    305.83715   -290.32885    1.0071686        0.289     -0.03192      0.04266     -0.03468 
+  579000   -3347.5132    636.39033   -3983.9035    784.88703    14692.453   -19465.798    293.26342    624.30195    1.0087698       0.2895     -0.03156      0.04263     -0.03474 
+  580000   -3365.9369    636.03718   -4001.9741    742.08726    14719.114   -19466.115    293.10068   -360.48439   0.99104261         0.29      -0.0312       0.0426      -0.0348 
+  581000   -3276.6705    667.62737   -3944.2979    748.48297    14769.561   -19465.534    307.65817     450.5143    1.0056241       0.2905     -0.03084      0.04257     -0.03486 
+  582000   -3343.2724    685.07857   -4028.3509     790.1992    14646.377   -19467.173    315.70008    327.28376     1.001707        0.291     -0.03048      0.04254     -0.03492 
+  583000    -3393.572    622.99868   -4016.5707    737.92344    14702.873   -19461.881    287.09224   -626.63474    1.0039824       0.2915     -0.03012      0.04251     -0.03498 
+  584000   -3404.7324    621.18653   -4025.9189    728.04772    14704.603     -19463.2    286.25715   -896.00731   0.99676226        0.292     -0.02976      0.04248     -0.03504 
+  585000   -3351.7303    663.67254   -4015.4029    794.45704    14651.412   -19466.586    305.83569    1117.1465      1.03446       0.2925      -0.0294      0.04245      -0.0351 
+  586000   -3289.8039    665.33379   -3955.1377    659.85218     14842.67   -19461.517    306.60124   -1484.2163    1.0176989        0.293     -0.02904      0.04242     -0.03516 
+  587000   -3360.9765    660.40553    -4021.382    745.67245    14695.957   -19465.602    304.33018   -726.57478   0.99206388       0.2935     -0.02868      0.04239     -0.03522 
+  588000   -3389.4799    655.10101   -4044.5809     758.6108    14657.749   -19465.517    301.88573   -55.739606    1.0004661        0.294     -0.02832      0.04236     -0.03528 
+  589000   -3410.4271    626.83762   -4037.2647    780.55007    14645.522   -19467.178    288.86131    102.60369   0.98564761       0.2945     -0.02796      0.04233     -0.03534 
+  590000   -3393.6045     676.4215    -4070.026    819.45243    14575.207    -19467.58    311.71071    1191.4963    1.0253292        0.295      -0.0276       0.0423      -0.0354 
+  591000   -3390.4306    656.26614   -4046.6967    767.93276    14646.506    -19464.24    302.42265   -283.57315    1.0055141       0.2955     -0.02724      0.04227     -0.03546 
+  592000   -3385.7533    654.01917   -4039.7725    767.98072    14651.559   -19464.897     301.3872    270.96442    1.0188697        0.296     -0.02688      0.04224     -0.03552 
+  593000   -3343.9668    695.61031   -4039.5771    818.00071    14605.538   -19466.345    320.55336    1068.4893    1.0070955       0.2965     -0.02652      0.04221     -0.03558 
+  594000    -3335.255    630.64463   -3965.8996     751.7831    14743.592   -19465.075    290.61567    303.02295    1.0090017        0.297     -0.02616      0.04218     -0.03564 
+  595000   -3386.7788    619.45833   -4006.2371    713.20354    14739.851    -19463.67    285.46076    -846.0768    1.0161292       0.2975      -0.0258      0.04215      -0.0357 
+  596000   -3421.8935    633.03299   -4054.9265    725.08007    14682.693   -19466.432    291.71628   -655.59165    1.0197149        0.298     -0.02544      0.04212     -0.03576 
+  597000   -3334.3491    657.96826   -3992.3174    736.65277    14733.937    -19464.79    303.20703    2.4120426    1.0207314       0.2985     -0.02508      0.04209     -0.03582 
+  598000   -3348.7196    665.91218   -4014.6318    744.77741    14702.442    -19465.79    306.86777   -676.73117    0.9912191        0.299     -0.02472      0.04206     -0.03588 
+  599000   -3341.2031    673.01469   -4014.2178    741.18589    14705.084   -19465.807    310.14077   -446.04761    1.0038225       0.2995     -0.02436      0.04203     -0.03594 
+  600000   -3331.5872    707.63303   -4039.2202    773.82013     14646.75   -19463.136    326.09371    586.28603    1.0097357          0.3       -0.024        0.042       -0.036 
+  601000   -3401.0762    643.14833   -4044.2246    825.99257     14591.56   -19466.477    296.37766    1003.9911    1.0217123       0.3005     -0.02364      0.04197     -0.03606 
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+  603000   -3356.8295     630.9684   -3987.7979    768.29616    14702.045   -19462.517    290.76487    211.51528   0.99002363       0.3015     -0.02292      0.04191     -0.03618 
+  604000   -3425.4254    623.45902   -4048.8844    763.51564    14648.601   -19464.294    287.30437   -221.62389    1.0015194        0.302     -0.02256      0.04188     -0.03624 
+  605000   -3315.4759    676.41925   -3991.8952    718.09763    14752.796   -19465.746    311.70967   -245.13176    1.0234949       0.3025      -0.0222      0.04185      -0.0363 
+  606000   -3353.9438    661.17036   -4015.1141    782.58183    14663.954   -19465.408    304.68263    800.42772    1.0167366        0.303     -0.02184      0.04182     -0.03636 
+  607000   -3411.7688    651.98231   -4063.7511    756.41021    14642.652    -19467.39    300.44856    102.63059    1.0285422       0.3035     -0.02148      0.04179     -0.03642 
+  608000   -3350.6277     670.4594   -4021.0871    764.58199     14675.26   -19465.314    308.96324    394.52053    1.0169174        0.304     -0.02112      0.04176     -0.03648 
+  609000   -3346.1002    628.67142   -3974.7716    703.68353    14785.584   -19467.355    289.70636   -1000.1626    1.0002535       0.3045     -0.02076      0.04173     -0.03654 
+  610000   -3425.3071    586.80259   -4012.1097    740.64308     14709.48   -19464.705    270.41224   -403.31267    1.0030326        0.305      -0.0204       0.0417      -0.0366 
+  611000    -3347.822    647.46217   -3995.2842    781.36925    14683.297   -19464.186    298.36558    857.92055    1.0071482       0.3055     -0.02004      0.04167     -0.03666 
+  612000    -3329.883    650.29948   -3980.1824    786.17154    14696.424   -19466.065    299.67308    1071.5552    1.0169873        0.306     -0.01968      0.04164     -0.03672 
+  613000    -3325.222    666.86794     -3992.09    778.89282     14689.48   -19463.305    307.30821    494.50037   0.99955072       0.3065     -0.01932      0.04161     -0.03678 
+  614000   -3315.2715    670.70629   -3985.9778    715.57581    14761.425   -19465.699    309.07701   -801.74244   0.99434311        0.307     -0.01896      0.04158     -0.03684 
+  615000   -3376.8637    641.35655   -4018.2203     684.0692    14760.892   -19466.683    295.55196   -1280.8957    1.0148731       0.3075      -0.0186      0.04155      -0.0369 
+  616000   -3388.4306    646.84292   -4035.2735    749.37558    14678.054   -19467.365    298.08021   -546.82969    1.0119433        0.308     -0.01824      0.04152     -0.03696 
+  617000   -3301.6393    678.93081   -3980.5701    749.02897     14731.49   -19464.425    312.86706    472.99965    1.0255517       0.3085     -0.01788      0.04149     -0.03702 
+  618000   -3338.6969    651.33298   -3990.0299    771.12077    14701.839   -19465.134    300.14934    656.75639    1.0103003        0.309     -0.01752      0.04146     -0.03708 
+  619000   -3345.7486    645.88312   -3991.6317    716.59964    14751.803    -19464.48    297.63791   -528.39592    1.0125616       0.3095     -0.01716      0.04143     -0.03714 
+  620000   -3347.5899    663.67222   -4011.2621    777.89053    14671.099   -19464.115    305.83554    826.51571    1.0241282         0.31      -0.0168       0.0414      -0.0372 
+  621000   -3347.3922    636.36901   -3983.7612    778.98232    14696.922    -19463.13    293.25359    995.78612    1.0133936       0.3105     -0.01644      0.04137     -0.03726 
+  622000   -3328.0095    684.35105   -4012.3605    714.41989    14734.859    -19464.77    315.36483   -585.82821   0.99659007        0.311     -0.01608      0.04134     -0.03732 
+  623000   -3352.5911     632.2071   -3984.7981    770.79593    14707.102   -19466.571    291.33569    85.349259   0.98977093       0.3115     -0.01572      0.04131     -0.03738 
+  624000   -3337.4007    659.17666   -3996.5773    713.46985    14748.379   -19462.142    303.76388   -803.01151    1.0015638        0.312     -0.01536      0.04128     -0.03744 
+  625000   -3395.9885    599.45028   -3995.4387    668.07611    14798.507   -19465.329    276.24059   -1690.6367   0.99866571       0.3125       -0.015      0.04125      -0.0375 
+  626000   -3353.1601    669.38567   -4022.5458    792.42449    14646.815   -19463.867    308.46844    916.87332    1.0079697        0.313     -0.01464      0.04122     -0.03756 
+  627000    -3308.914     680.5313   -3989.4453    771.34498    14698.486    -19463.72     313.6046   -20.576298   0.98614586       0.3135     -0.01428      0.04119     -0.03762 
+  628000   -3358.1671    642.76936   -4000.9365     783.2138    14676.368   -19463.703    296.20302    373.56942   0.99040893        0.314     -0.01392      0.04116     -0.03768 
+  629000   -3357.3318    664.28818     -4021.62    772.44211    14665.667   -19463.104     306.1194    483.57408    1.0002178       0.3145     -0.01356      0.04113     -0.03774 
+  630000   -3384.1924    661.43673   -4045.6291    734.70038    14682.551   -19465.751    304.80538   -249.17657    1.0210888        0.315      -0.0132       0.0411      -0.0378 
+  631000   -3354.8963    669.97668    -4024.873    814.63188    14625.783   -19468.035    308.74079    883.30975   0.99563949       0.3155     -0.01284      0.04107     -0.03786 
+  632000   -3316.2969    666.78776   -3983.0847    809.17268    14670.268    -19466.59    307.27126    1521.1851    1.0127047        0.316     -0.01248      0.04104     -0.03792 
+  633000   -3384.0617    648.90901   -4032.9708    714.13514    14712.916   -19463.167    299.03232   -948.21575    1.0050507       0.3165     -0.01212      0.04101     -0.03798 
+  634000     -3340.91    643.07029   -3983.9803    735.95639    14742.461   -19465.336     296.3417   -144.86541   0.99923924        0.317     -0.01176      0.04098     -0.03804 
+  635000   -3385.8878    631.38206   -4017.2698    785.73008    14657.722   -19465.263    290.95549     401.4989    1.0098327       0.3175      -0.0114      0.04095      -0.0381 
+  636000   -3367.0931     677.7091   -4044.8022    764.49827    14650.743   -19464.347    312.30406   -6.2365221    1.0146088        0.318     -0.01104      0.04092     -0.03816 
+  637000   -3419.6254    630.46752   -4050.0929    758.96867    14652.988   -19465.611    290.53405   -333.20037    1.0041245       0.3185     -0.01068      0.04089     -0.03822 
+  638000   -3412.7862    625.22868   -4038.0149    766.62722    14657.743   -19465.524    288.11987   -247.93105   0.99991717        0.319     -0.01032      0.04086     -0.03828 
+  639000   -3381.5806    678.13013   -4059.7108    788.70037    14612.967    -19464.62    312.49809    166.39553    1.0027668       0.3195     -0.00996      0.04083     -0.03834 
+  640000   -3403.1243    660.96162   -4064.0859    820.93692    14575.882   -19464.932    304.58644    792.48654    1.0153543         0.32      -0.0096       0.0408      -0.0384 
+  641000   -3346.4368    655.01926    -4001.456    777.97109    14678.949   -19463.545    301.84806    953.48284    1.0241015       0.3205     -0.00924      0.04077     -0.03846 
+  642000   -3415.7932    639.70636   -4055.4995    770.80099    14636.363   -19465.396    294.79152   -112.15452    1.0094464        0.321     -0.00888      0.04074     -0.03852 
+  643000   -3382.8487    666.15041   -4048.9991    756.10591    14655.943   -19464.637    306.97755   -319.33409    1.0049942       0.3215     -0.00852      0.04071     -0.03858 
+  644000   -3357.7327    642.35235    -4000.085    753.29283    14706.131   -19464.057    296.01086   -390.32087   0.98831204        0.322     -0.00816      0.04068     -0.03864 
+  645000   -3418.1015    657.01195   -4075.1134    789.33083    14598.176   -19466.812    302.76634    550.93563    1.0230732       0.3225      -0.0078      0.04065      -0.0387 
+  646000   -3334.8943    650.63057   -3985.5248     760.8104    14712.172   -19463.914    299.82565    435.63916    1.0141985        0.323     -0.00744      0.04062     -0.03876 
+  647000   -3415.5961    616.09026   -4031.6863    703.09897    14725.763   -19464.342    283.90867   -1450.7157    1.0161839       0.3235     -0.00708      0.04059     -0.03882 
+  648000   -3394.1624    649.74717   -4043.9096    765.62891    14654.294   -19467.304    299.41856    24.994491     1.007828        0.324     -0.00672      0.04056     -0.03888 
+  649000     -3335.36    665.46685   -4000.8268    717.33478    14738.457   -19463.849    306.66255    -630.0973   0.99207154       0.3245     -0.00636      0.04053     -0.03894 
+  650000   -3323.2071    679.89116   -4003.0983    783.79171    14672.991   -19463.762    313.30961    1097.1269    1.0271146        0.325       -0.006       0.0405       -0.039 
+  651000   -3387.1249    643.90019   -4031.0251    717.11633    14713.778   -19466.673    296.72414   -1037.4402    1.0125413       0.3255     -0.00564      0.04047     -0.03906 
+  652000   -3364.1726    666.81451   -4030.9871    790.72284    14637.083    -19464.11    307.28359    655.40426    1.0094266        0.326     -0.00528      0.04044     -0.03912 
+  653000   -3395.5159      645.687   -4041.2029    777.56508    14643.987   -19465.975    297.54754    585.10446    1.0198793       0.3265     -0.00492      0.04041     -0.03918 
+  654000   -3372.5257    665.22016   -4037.7458    757.83967    14664.943    -19464.88    306.54887    374.78039    1.0233082        0.327     -0.00456      0.04038     -0.03924 
+  655000   -3376.4817     661.4036   -4037.8853    727.86006    14697.444   -19467.133    304.79011   -792.29555    1.0090418       0.3275      -0.0042      0.04035      -0.0393 
+  656000    -3378.371    661.63868   -4040.0097    781.76946     14640.02   -19465.235    304.89844     595.9235     1.034957        0.328     -0.00384      0.04032     -0.03936 
+  657000   -3363.3151    645.59743   -4008.9125      725.105    14727.885   -19465.007    297.50626   -698.97557   0.98591727       0.3285     -0.00348      0.04029     -0.03942 
+  658000   -3338.9397    654.67656   -3993.6162    717.46782    14751.229   -19465.701    301.69014   -527.26826    1.0035831        0.329     -0.00312      0.04026     -0.03948 
+  659000   -3399.4066    632.71297   -4032.1196    730.09358    14700.185   -19465.467    291.56881   -682.59206    1.0053146       0.3295     -0.00276      0.04023     -0.03954 
+  660000   -3360.1891    658.29469   -4018.4838    743.51062    14698.863   -19464.979    303.35745    110.92307    1.0154651         0.33      -0.0024       0.0402      -0.0396 
+  661000   -3403.5841     636.9143   -4040.4984    759.00405    14662.477   -19464.837    293.50487   -374.01907   0.99585692       0.3305     -0.00204      0.04017     -0.03966 
+  662000   -3341.6557     674.6741   -4016.3298    706.73851    14738.615   -19464.991    310.90546   -1278.1305    0.9923379        0.331     -0.00168      0.04014     -0.03972 
+  663000   -3269.0756    682.91619   -3951.9918    732.73508    14776.255   -19466.261    314.70361   -130.48346    1.0009032       0.3315     -0.00132      0.04011     -0.03978 
+  664000   -3301.8406    664.19578   -3966.0363    716.11171    14777.433   -19464.547    306.07681   -467.46182   0.98710709        0.332     -0.00096      0.04008     -0.03984 
+  665000   -3362.0768    669.35869   -4031.4355    739.92635    14689.655   -19466.082      308.456   -417.78927    1.0051284       0.3325      -0.0006      0.04005      -0.0399 
+  666000   -3369.0963    616.59183   -3985.6882    647.83769    14825.748   -19463.033    284.13981   -2094.4644    1.0050415        0.333     -0.00024      0.04002     -0.03996 
+  667000   -3330.2375    646.79425   -3977.0317    724.96822    14757.083   -19463.719    298.05779   -144.10681    1.0135391       0.3335      0.00012      0.03999     -0.04002 
+  668000   -3393.6036    646.42963   -4040.0333    759.38933    14663.736    -19466.26    297.88976   -270.95772     1.001068        0.334      0.00048      0.03996     -0.04008 
+  669000   -3332.5754    665.31214   -3997.8876    686.12632    14776.248   -19464.559    306.59126   -1306.0794    1.0129503       0.3345      0.00084      0.03993     -0.04014 
+  670000   -3368.9894    650.28977   -4019.2792    717.94709    14725.817   -19466.771     299.6686   -717.25167    1.0113125        0.335       0.0012       0.0399      -0.0402 
+  671000   -3379.1686     698.0356   -4077.2042    768.07395    14615.837   -19466.394    321.67099    64.512438     1.018797       0.3355      0.00156      0.03987     -0.04026 
+  672000   -3399.1032     642.6798    -4041.783     770.6008    14646.753   -19462.104    296.16175    291.10368    1.0222861        0.336      0.00192      0.03984     -0.04032 
+  673000   -3377.7026    639.85261   -4017.5552    748.54612    14696.639   -19466.546    294.85892   -201.16057     0.997082       0.3365      0.00228      0.03981     -0.04038 
+  674000    -3282.867    679.15916   -3962.0261    767.99111    14729.469   -19463.705    312.97229    398.37837    1.0054687        0.337      0.00264      0.03978     -0.04044 
+  675000   -3383.5337     629.7731   -4013.3068    742.52035    14702.607   -19462.832    290.21404   -676.67078    0.9918685       0.3375        0.003      0.03975      -0.0405 
+  676000    -3415.135    654.11376   -4069.2488    820.88256    14568.458   -19463.358    301.43079    858.50424    1.0159532        0.338      0.00336      0.03972     -0.04056 
+  677000   -3383.0082     634.9708    -4017.979    758.31651    14684.066   -19463.408    292.60926    199.02179    1.0206832       0.3385      0.00372      0.03969     -0.04062 
+  678000   -3359.0651    635.99848   -3995.0636    764.49478    14700.324   -19463.828    293.08284   -151.19006    1.0016161        0.339      0.00408      0.03966     -0.04068 
+  679000   -3425.2366    636.00487   -4061.2415    706.33813    14697.273    -19467.46    293.08579   -1609.0753   0.98601374       0.3395      0.00444      0.03963     -0.04074 
+  680000   -3358.8657    671.77792   -4030.6436    819.44376    14615.236    -19467.68    309.57084    1748.6883    1.0345868         0.34       0.0048       0.0396      -0.0408 
+  681000   -3400.9901     622.5429    -4023.533    699.13373    14739.432   -19465.501     286.8822   -1384.1539    1.0118023       0.3405      0.00516      0.03957     -0.04086 
+  682000   -3314.7268    664.00534   -3978.7321    746.07075    14734.696   -19463.342    305.98905   -118.53997   0.99369142        0.341      0.00552      0.03954     -0.04092 
+  683000   -3345.1934    665.42561    -4010.619    765.27676    14686.634   -19465.481    306.64355   -95.950849    1.0020878       0.3415      0.00588      0.03951     -0.04098 
+  684000   -3372.5963     653.1829   -4025.7792     731.7883     14707.13   -19467.739    301.00182   -981.80923   0.98634877        0.342      0.00624      0.03948     -0.04104 
+  685000   -3414.5707    621.46843   -4036.0391    788.42076    14634.434   -19464.044    286.38706    364.12219    1.0040525       0.3425       0.0066      0.03945      -0.0411 
+  686000   -3350.1181    666.52101   -4016.6391    772.51602    14672.603    -19463.54    307.14833   -172.38701   0.98129051        0.343      0.00696      0.03942     -0.04116 
+  687000   -3429.8763    636.41649   -4066.2928    837.32481    14558.421   -19465.163    293.27547     1034.676    1.0058635       0.3435      0.00732      0.03939     -0.04122 
+  688000   -3368.2173    655.29558   -4023.5129    824.53266    14613.233   -19466.413     301.9754    1276.7117    1.0058072        0.344      0.00768      0.03936     -0.04128 
+  689000   -3410.7504    629.81727   -4040.5676     767.4602    14651.038   -19461.748     290.2344    310.77851    1.0238041       0.3445      0.00804      0.03933     -0.04134 
+  690000   -3345.9869    633.42418   -3979.4111    733.19492    14749.757   -19465.857    291.89654   -202.71395    1.0032858        0.345       0.0084       0.0393      -0.0414 
+  691000   -3383.7761    639.05713   -4022.8332    791.95662    14648.443   -19466.548    294.49234     682.1945    1.0089341       0.3455      0.00876      0.03927     -0.04146 
+  692000   -3387.8018    653.81503   -4041.6168    784.91306     14636.24    -19466.58    301.29312    330.03172    1.0038215        0.346      0.00912      0.03924     -0.04152 
+  693000   -3428.5138    631.10734   -4059.6212     768.9846    14632.511   -19466.145    290.82889   -333.90653   0.99778936       0.3465      0.00948      0.03921     -0.04158 
+  694000   -3353.5478    658.35198   -4011.8998    742.02162     14705.19   -19463.025    303.38385   -292.90928    1.0008159        0.347      0.00984      0.03918     -0.04164 
+  695000   -3372.1905    614.48738   -3986.6779    742.86612    14727.653   -19460.666    283.17003   -333.79258   0.98639416       0.3475       0.0102      0.03915      -0.0417 
+  696000   -3317.7885    621.60911   -3939.3976    710.04579    14811.885   -19464.706    286.45189   -768.51505   0.98278525        0.348      0.01056      0.03912     -0.04176 
+  697000   -3378.0759    656.55301   -4034.6289     735.8618    14687.311   -19460.372    302.55485   -461.51047    1.0058371       0.3485      0.01092      0.03909     -0.04182 
+  698000   -3365.0022    639.39433   -4004.3966    803.53971    14652.513   -19463.224    294.64773    805.91375    1.0066027        0.349      0.01128      0.03906     -0.04188 
+  699000   -3378.1203    648.63631   -4026.7566    732.15096    14705.127   -19466.846    298.90665    -346.2157    1.0151736       0.3495      0.01164      0.03903     -0.04194 
+  700000   -3393.7279     619.9654   -4013.6933    754.92577    14692.355   -19464.692    285.69443   -170.73324    1.0051549         0.35        0.012        0.039       -0.042 
+  701000   -3331.0953     669.3884   -4000.4837     747.9357    14713.266   -19465.042    308.46969    60.095023   0.99987991       0.3505      0.01236      0.03897     -0.04206 
+  702000   -3358.8427    662.45544   -4021.2981    781.42328    14659.984   -19465.993    305.27482    353.03569   0.99414663        0.351      0.01272      0.03894     -0.04212 
+  703000   -3289.4892    675.73623   -3965.2254    688.50433    14806.548   -19463.753    311.39492   -1125.5777   0.99264727       0.3515      0.01308      0.03891     -0.04218 
+  704000   -3338.3738    657.81108   -3996.1849    737.39304    14725.457    -19462.61     303.1346   -689.56379   0.98701147        0.352      0.01344      0.03888     -0.04224 
+  705000   -3340.7446    684.99917   -4025.7437    850.33367    14586.703   -19465.932     315.6635    1706.2295    1.0077482       0.3525       0.0138      0.03885      -0.0423 
+  706000    -3345.014    653.51054   -3998.5245     748.0637    14711.556     -19462.6    301.15281   -279.21005    0.9958368        0.353      0.01416      0.03882     -0.04236 
+  707000   -3380.0636    660.05486   -4040.1184    777.36736    14643.305    -19464.77    304.16858    318.76246    1.0107662       0.3535      0.01452      0.03879     -0.04242 
+  708000   -3430.5775    608.37598   -4038.9534     786.8433    14634.181   -19463.148    280.35376    209.41997    1.0060712        0.354      0.01488      0.03876     -0.04248 
+  709000   -3358.6286    672.62265   -4031.2512    803.69897    14629.177   -19467.254    309.96011    570.00309    1.0064369       0.3545      0.01524      0.03873     -0.04254 
+  710000   -3347.6785    662.36091   -4010.0394    726.84352    14726.934   -19467.112    305.23126   -344.58692    1.0115713        0.355       0.0156       0.0387      -0.0426 
+  711000   -3349.2089    672.57993   -4021.7888    758.32856    14681.254   -19465.134    309.94042    351.54137    1.0060684       0.3555      0.01596      0.03867     -0.04266 
+  712000   -3382.8588    647.95845   -4030.8173    714.16362    14717.207   -19465.498    298.59427   -1278.0669    0.9991458        0.356      0.01632      0.03864     -0.04272 
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+  714000   -3321.7344     659.4456     -3981.18     719.2749    14758.627   -19463.703    303.88782   -328.35919    1.0134048        0.357      0.01704      0.03858     -0.04284 
+  715000   -3416.5829    650.24984   -4066.8327    780.01243    14614.516   -19464.243     299.6502    157.91445    1.0286496       0.3575       0.0174      0.03855      -0.0429 
+  716000   -3429.2678    621.52735   -4050.7952      717.061     14695.34   -19466.942    286.41421   -984.54837    1.0166886        0.358      0.01776      0.03852     -0.04296 
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+  718000   -3311.7005     705.6341   -4017.3346    771.90207    14672.431   -19466.772    325.17255    209.10874   0.99378628        0.359      0.01848      0.03846     -0.04308 
+  719000   -3359.1108    677.26908   -4036.3799     781.6222    14642.375   -19463.656    312.10129    317.73402    1.0073802       0.3595      0.01884      0.03843     -0.04314 
+  720000   -3385.3414     639.2397   -4024.5811    741.67417    14692.494   -19462.891    294.57647   -311.33988    1.0271449         0.36       0.0192       0.0384      -0.0432 
+  721000   -3338.3218    650.45317   -3988.7749    733.90204    14734.773   -19461.797     299.7439   -846.44325    0.9655249       0.3605      0.01956      0.03837     -0.04326 
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+  723000    -3333.053    643.52246   -3976.5755    760.78432    14724.905   -19465.992    296.55007    -4.978985   0.99152129       0.3615      0.02028      0.03831     -0.04338 
+  724000   -3366.5346    671.65512   -4038.1897    798.29563    14624.089   -19464.162    309.51425    803.24365    1.0120448        0.362      0.02064      0.03828     -0.04344 
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+  728000   -3400.6308    624.60726    -4025.238    700.81244    14733.308   -19462.861    287.83351   -1152.1506    1.0013976        0.364      0.02208      0.03816     -0.04368 
+  729000   -3326.9567    663.11048   -3990.0671    760.25984    14707.512   -19460.661    305.57668    268.50865    1.0134122       0.3645      0.02244      0.03813     -0.04374 
+  730000   -3387.0908     662.5619   -4049.6527     753.9217    14656.529   -19464.749    305.32388   -197.56128    1.0170275        0.365       0.0228       0.0381      -0.0438 
+  731000   -3320.1623    655.91643   -3976.0788    707.54659    14775.121   -19463.297     302.2615    -754.1134    1.0088182       0.3655      0.02316      0.03807     -0.04386 
+  732000   -3364.9341    616.08213   -3981.0162    702.91339    14778.701   -19466.425    283.90493    -1046.137    1.0050544        0.366      0.02352      0.03804     -0.04392 
+  733000   -3366.4263    678.99786   -4045.4242    769.93817    14645.992   -19465.392    312.89795    441.26189    1.0215745       0.3665      0.02388      0.03801     -0.04398 
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+  735000   -3323.1926    685.44911   -4008.6417    738.06416    14713.071    -19464.79    315.87084   -594.23304   0.99332663       0.3675       0.0246      0.03795      -0.0441 
+  736000   -3416.3379    671.85985   -4088.1978    825.52499     14549.24   -19467.711    309.60859    880.05932    1.0176216        0.368      0.02496      0.03792     -0.04416 
+  737000    -3387.194    654.89551   -4042.0895    748.03155    14671.739   -19465.889    301.79103   -401.02385    1.0105624       0.3685      0.02532      0.03789     -0.04422 
+  738000   -3380.0431    662.89718   -4042.9403     752.7058    14667.158   -19465.605    305.47839   -732.77672   0.99264569        0.369      0.02568      0.03786     -0.04428 
+  739000   -3386.7183     643.5013   -4030.2196    773.93419    14657.811   -19465.883    296.54032    261.47983   0.98831828       0.3695      0.02604      0.03783     -0.04434 
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+  741000   -3319.8193      656.164   -3975.9833    764.34507    14719.365   -19464.492    302.37558    487.24338    1.0120895       0.3705      0.02676      0.03777     -0.04446 
+  742000   -3400.5558    644.53152   -4045.0873    736.52952    14680.159   -19466.163    297.01507   -698.37953   0.99143508        0.371      0.02712      0.03774     -0.04452 
+  743000   -3349.1529    667.13649   -4016.2894    771.97629    14669.036   -19463.032    307.43196    352.62414    1.0032794       0.3715      0.02748      0.03771     -0.04458 
+  744000   -3329.3457    665.97883   -3995.3245    807.71551    14658.183   -19464.729    306.89849    852.74277   0.99946616        0.372      0.02784      0.03768     -0.04464 
+  745000    -3378.736    630.06156   -4008.7976    819.88648    14635.908   -19467.917    290.34697    1212.5369    1.0061888       0.3725       0.0282      0.03765      -0.0447 
+  746000   -3359.8887    644.23571   -4004.1244    739.91498    14715.552   -19465.658    296.87875   -320.46915   0.99842059        0.373      0.02856      0.03762     -0.04476 
+  747000   -3359.9739    643.90652   -4003.8805    754.03554    14702.077   -19464.385    296.72705   -77.199488   0.99600807       0.3735      0.02892      0.03759     -0.04482 
+  748000   -3392.0952    642.52696   -4034.6221    803.67662    14621.701   -19463.762    296.09132    1058.7908    1.0203829        0.374      0.02928      0.03756     -0.04488 
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+  751000   -3426.8861    634.54071   -4061.4268    754.98866    14645.126   -19466.541    292.41107   -156.98288    1.0265176       0.3755      0.03036      0.03747     -0.04506 
+  752000   -3426.0415    641.58264   -4067.6241    759.84148     14632.56    -19463.94    295.65615   -82.227765    1.0294399        0.376      0.03072      0.03744     -0.04512 
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+  754000   -3359.3835    672.44092   -4031.8244    740.08386    14685.614   -19463.624    309.87637   -218.38871    1.0208259        0.377      0.03144      0.03738     -0.04524 
+  755000   -3408.1056    627.08698   -4035.1926    724.00735    14700.653   -19463.472    288.97622   -688.08237    1.0175014       0.3775       0.0318      0.03735      -0.0453 
+  756000    -3285.582    682.20725   -3967.7892    740.05424    14750.637   -19464.264    314.37692    96.848301    1.0132822        0.378      0.03216      0.03732     -0.04536 
+  757000   -3315.8649    667.02088   -3982.8858    744.80847    14736.348   -19467.255    307.37868    212.49781    1.0137839       0.3785      0.03252      0.03729     -0.04542 
+  758000   -3374.5277    641.78808   -4016.3158     788.3915    14659.899   -19467.177    295.75083    699.51963    1.0039612        0.379      0.03288      0.03726     -0.04548 
+  759000   -3385.8748    640.64337   -4026.5182    760.30461    14672.511   -19463.365    295.22332    225.68682    1.0158583       0.3795      0.03324      0.03723     -0.04554 
+  760000   -3335.4766    650.62922   -3986.1059    804.45026    14670.776   -19466.399    299.82503    993.69505    1.0062544         0.38       0.0336       0.0372      -0.0456 
+  761000   -3313.4613    637.19297   -3950.6543    711.19641    14798.021   -19465.079    293.63329   -653.24332   0.98764173       0.3805      0.03396      0.03717     -0.04566 
+  762000   -3362.7489    657.34503    -4020.094    769.42562    14666.107   -19460.793    302.91983    327.30341    1.0241258        0.381      0.03432      0.03714     -0.04572 
+  763000   -3381.9954    637.07525   -4019.0707    733.32489    14710.599   -19466.207    293.57905   -644.68628    1.0045674       0.3815      0.03468      0.03711     -0.04578 
+  764000   -3331.0839    657.52807   -3988.6119    776.82869    14694.995   -19465.011    303.00418    587.44519    1.0253181        0.382      0.03504      0.03708     -0.04584 
+  765000   -3364.5074    642.80958    -4007.317    772.35731    14683.872   -19466.081    296.22156    625.14067    1.0175077       0.3825       0.0354      0.03705      -0.0459 
+  766000   -3367.6182     625.0812   -3992.6994    693.51864    14776.049   -19466.045    288.05191   -1041.7966    1.0099807        0.383      0.03576      0.03702     -0.04596 
+  767000   -3322.4488    656.95569   -3979.4045    776.96741    14700.943   -19462.426    302.74041     266.7137   0.98832369       0.3835      0.03612      0.03699     -0.04602 
+  768000   -3364.1497    653.65945   -4017.8091    700.55206    14743.041   -19465.575    301.22143    -1606.111   0.99389515        0.384      0.03648      0.03696     -0.04608 
+  769000   -3343.2942    645.05602   -3988.3502      725.081    14744.994    -19461.65    297.25677    69.047871     1.023771       0.3845      0.03684      0.03693     -0.04614 
+  770000   -3376.8426    681.17527   -4058.0179    726.08106    14673.984   -19463.495    313.90135   -926.06938    1.0130287        0.385       0.0372       0.0369      -0.0462 
+  771000   -3398.3369     637.4514   -4035.7883    806.87416    14619.513   -19465.871    293.75238    585.23958    1.0097417       0.3855      0.03756      0.03687     -0.04626 
+  772000   -3369.1119    626.58724   -3995.6992    772.19199    14691.031   -19463.762    288.74593    942.61097    1.0258228        0.386      0.03792      0.03684     -0.04632 
+  773000   -3367.8375    640.69081   -4008.5283    722.73048     14728.57   -19463.068    295.24518   -421.35869    1.0168245       0.3865      0.03828      0.03681     -0.04638 
+  774000     -3419.08    628.73516   -4047.8152    739.70396    14674.021    -19465.88    289.73574   -438.95287    1.0183606        0.387      0.03864      0.03678     -0.04644 
+  775000   -3314.8236    660.49316   -3975.3168    723.13849    14761.201   -19465.129    304.37056   -189.93641     1.012613       0.3875        0.039      0.03675      -0.0465 
+  776000   -3410.8894    636.67486   -4047.5642    776.03199    14636.991   -19465.986    293.39454    188.18201    1.0043143        0.388      0.03936      0.03672     -0.04656 
+  777000   -3367.6981     665.9165   -4033.6146    759.99495    14670.469   -19467.574    306.86976   -46.014812    1.0051789       0.3885      0.03972      0.03669     -0.04662 
+  778000    -3331.289    650.59979   -3981.8888    825.52798    14652.127   -19463.029    299.81147    1411.1511    1.0043704        0.389      0.04008      0.03666     -0.04668 
+  779000   -3421.5351    658.11482   -4079.6499    791.71589    14589.336   -19464.297    303.27456    414.84588    1.0185737       0.3895      0.04044      0.03663     -0.04674 
+  780000    -3385.926    648.89422   -4034.8202    719.29048    14705.836   -19463.753     299.0255   -923.27093    0.9945698         0.39       0.0408       0.0366      -0.0468 
+  781000   -3429.6548    627.15984   -4056.8146    799.73462    14603.678    -19464.53    289.00979    617.97608      1.01141       0.3905      0.04116      0.03657     -0.04686 
+  782000   -3358.2113    642.67448   -4000.8858    774.53171    14689.051   -19467.792     296.1593     371.6113    1.0007873        0.391      0.04152      0.03654     -0.04692 
+  783000   -3364.3358    620.58321    -3984.919    705.94268    14768.338   -19464.297    285.97913   -863.27836   0.99088074       0.3915      0.04188      0.03651     -0.04698 
+  784000   -3359.8053    637.22301   -3997.0283    783.34717    14680.664   -19465.489    293.64713    884.15665    1.0118885        0.392      0.04224      0.03648     -0.04704 
+  785000   -3319.4464    663.07492   -3982.5213    733.81398    14745.134   -19465.711     305.5603   -424.85991    1.0021213       0.3925       0.0426      0.03645      -0.0471 
+  786000    -3428.382    635.37372   -4063.7558    754.18707    14644.425    -19465.07    292.79494   -575.18927    1.0123229        0.393      0.04296      0.03642     -0.04716 
+  787000   -3365.8661    641.47683   -4007.3429    786.03901     14665.41   -19464.403    295.60739    505.04119   0.99854702       0.3935      0.04332      0.03639     -0.04722 
+  788000   -3285.0859    652.04623   -3937.1321    702.09144    14820.541   -19465.947    300.47802   -898.31056   0.99219426        0.394      0.04368      0.03636     -0.04728 
+  789000   -3395.7076    633.18902   -4028.8966    744.78633     14685.79   -19463.051    291.78818    -570.2021   0.99358789       0.3945      0.04404      0.03633     -0.04734 
+  790000   -3355.5562    646.62857   -4002.1847    727.60971    14730.547   -19464.203    297.98144   -441.73549    1.0045079        0.395       0.0444       0.0363      -0.0474 
+  791000   -3396.8559    642.71045   -4039.5664    790.94289    14629.211   -19463.618    296.17587    655.37599    1.0126356       0.3955      0.04476      0.03627     -0.04746 
+  792000   -3344.7563    671.58229   -4016.3386    733.97593    14711.662   -19466.186    309.48069   -462.09296    1.0150208        0.396      0.04512      0.03624     -0.04752 
+  793000   -3353.3932    656.45009   -4009.8433    755.85694    14695.033   -19464.102    302.50742    188.26213    1.0090235       0.3965      0.04548      0.03621     -0.04758 
+  794000   -3398.0472    635.80814   -4033.8554    750.98017    14675.864   -19465.584    292.99513   -284.39113    1.0110557        0.397      0.04584      0.03618     -0.04764 
+  795000   -3363.2599     610.0126   -3973.2725    739.28411    14748.724   -19463.842    281.10795   -621.90354   0.98368255       0.3975       0.0462      0.03615      -0.0477 
+  796000    -3415.787    600.67955   -4016.4666    736.06138    14707.436   -19463.701    276.80706   -213.62552    1.0163399        0.398      0.04656      0.03612     -0.04776 
+  797000   -3378.9452    656.35954   -4035.3047    799.92759    14622.752   -19461.778    302.46569    709.46654    1.0083839       0.3985      0.04692      0.03609     -0.04782 
+  798000   -3378.8414    626.70626   -4005.5477    765.23066    14688.655   -19463.456    288.80078     143.9821    1.0026364        0.399      0.04728      0.03606     -0.04788 
+  799000   -3340.8003    670.57569    -4011.376    730.97097    14717.636   -19464.045    309.01682   -803.61957   0.98722325       0.3995      0.04764      0.03603     -0.04794 
+  800000   -3338.7355    651.55424   -3990.2897    763.58095    14704.697   -19462.348     300.2513   -16.111732   0.99131316          0.4        0.048        0.036       -0.048 
+  801000   -3399.4439    667.80397   -4067.2478    765.44883     14627.74   -19465.267    307.73955   -27.598176    1.0149927       0.4005      0.04836      0.03597     -0.04806 
+  802000    -3426.581    617.78157   -4044.3626    697.48574     14718.99   -19464.954    284.68807   -1357.7764    1.0053528        0.401      0.04872      0.03594     -0.04812 
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+  804000   -3385.5387    665.63431    -4051.173    816.92442    14594.163   -19466.289    306.73972    909.09584    1.0067441        0.402      0.04944      0.03588     -0.04824 
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+  811000   -3355.0545    645.65559   -4000.7101    773.76246    14686.424   -19465.961    297.53307    -293.3721   0.97962373       0.4055      0.05196      0.03567     -0.04866 
+  812000   -3364.4987    648.13423   -4012.6329    708.82322    14740.206   -19465.741    298.67528   -1025.2339   0.99468898        0.406      0.05232      0.03564     -0.04872 
+  813000   -3307.7368    685.87784   -3993.6146    752.11769    14714.513   -19462.875    316.06841    207.22604    1.0031638       0.4065      0.05268      0.03561     -0.04878 
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+  826000   -3325.7062    672.11416   -3997.8203    742.93294    14719.378   -19464.342    309.72579   -543.22728   0.97737844        0.413      0.05736      0.03522     -0.04956 
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+  831000    -3396.763    641.61929   -4038.3823    796.81643    14630.204   -19468.502    295.67304    876.37373    1.0198389       0.4155      0.05916      0.03507     -0.04986 
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+  836000   -3346.1143    679.12998   -4025.2443    757.73262    14678.242   -19465.669    312.95884   -293.89356    1.0030415        0.418      0.06096      0.03492     -0.05016 
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+  839000   -3427.9129    638.69338   -4066.6062    742.88778    14651.491   -19465.078    294.32471   -661.04091    1.0147589       0.4195      0.06204      0.03483     -0.05034 
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+  852000   -3355.9041    632.67806   -3988.5821     774.1261    14698.824   -19465.871    291.55272    634.72916    1.0204484        0.426      0.06672      0.03444     -0.05112 
+  853000   -3342.9679    636.36964   -3979.3376    715.74978    14764.509   -19465.129    293.25388   -334.89006    1.0081028       0.4265      0.06708      0.03441     -0.05118 
+  854000   -3323.0467    670.48766   -3993.5343    811.85864    14655.142   -19465.714    308.97626    1521.0782    1.0166428        0.427      0.06744      0.03438     -0.05124 
+  855000   -3409.9317    636.80779   -4046.7395    742.01074    14671.277   -19465.908    293.45579   -955.69267    1.0071053       0.4275       0.0678      0.03435      -0.0513 
+  856000   -3342.7509    652.49984   -3995.2508    742.28259    14724.943     -19467.3    300.68705   -94.095216   0.99692172        0.428      0.06816      0.03432     -0.05136 
+  857000   -3416.5533    650.78068    -4067.334    802.24286    14592.896   -19468.149    299.89483    813.11504    1.0294642       0.4285      0.06852      0.03429     -0.05142 
+  858000     -3451.87     615.7132   -4067.5832    757.73118    14631.596   -19461.809    283.73492    -81.88237    1.0357642        0.429      0.06888      0.03426     -0.05148 
+  859000   -3405.0293    667.82917   -4072.8585    741.62286    14647.625   -19465.772    307.75116   -517.80306    1.0228641       0.4295      0.06924      0.03423     -0.05154 
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+  863000   -3338.3617    645.47816   -3983.8399    716.09423    14761.719   -19465.453     297.4513   -730.13373    1.0076724       0.4315      0.07068      0.03411     -0.05178 
+  864000   -3330.2918    673.16076   -4003.4525    740.47521    14715.499   -19465.138    310.20808    38.205852      1.00463        0.432      0.07104      0.03408     -0.05184 
+  865000   -3434.4783    643.48787   -4077.9661    731.19284    14654.708   -19468.272    296.53413   -1357.0771   0.98248617       0.4325       0.0714      0.03405      -0.0519 
+  866000   -3339.5764    651.81429   -3991.3907    734.94722    14733.759   -19466.429    300.37114   -420.83861    1.0013058        0.433      0.07176      0.03402     -0.05196 
+  867000   -3329.4472    642.05517   -3971.5024    741.09585    14749.891   -19466.771     295.8739   -88.534042   0.98956183       0.4335      0.07212      0.03399     -0.05202 
+  868000   -3349.0165     647.7446   -3996.7611    735.57047    14726.911   -19463.898    298.49573   -632.41994   0.98341024        0.434      0.07248      0.03396     -0.05208 
+  869000   -3376.2151    650.47615   -4026.6913    773.62905     14659.66    -19465.22    299.75449   -240.39253   0.99244633       0.4345      0.07284      0.03393     -0.05214 
+  870000   -3356.2502    644.97773   -4001.2279    758.70003    14700.375    -19465.43    297.22069   -438.48734   0.99464109        0.435       0.0732       0.0339      -0.0522 
+  871000   -3354.8098    645.80947   -4000.6192    717.89031    14740.423   -19464.537    297.60397   -1087.4609   0.98464595       0.4355      0.07356      0.03387     -0.05226 
+  872000   -3370.9825    664.14499   -4035.1275    786.39779    14641.044   -19466.722    306.05341    393.07342    1.0021859        0.436      0.07392      0.03384     -0.05232 
+  873000   -3363.4089    641.38373   -4004.7926    770.71179    14680.599   -19461.647    295.56449    63.534722    1.0065703       0.4365      0.07428      0.03381     -0.05238 
+  874000    -3331.013    644.58599    -3975.599    735.82675    14747.019   -19462.278    297.04017   -406.17505    1.0031321        0.437      0.07464      0.03378     -0.05244 
+  875000   -3360.8484     654.1271   -4014.9755     803.6149    14636.046   -19461.378    301.43693    1049.9032     1.010184       0.4375        0.075      0.03375      -0.0525 
+  876000   -3282.7037     689.1425   -3971.8462    729.59649    14758.332   -19465.191    317.57284   -474.67006   0.99480188        0.438      0.07536      0.03372     -0.05256 
+  877000   -3339.9548    662.03535   -4001.9901    774.22122    14685.327   -19466.352    305.08123    217.52987    1.0065398       0.4385      0.07572      0.03369     -0.05262 
+  878000   -3336.5064    635.97385   -3972.4802    741.19034    14746.705    -19466.22     293.0715    78.947363    1.0177551        0.439      0.07608      0.03366     -0.05268 
+  879000    -3430.185    620.08829   -4050.2733    683.97801    14729.791   -19467.508    285.75106   -1564.7475    1.0057262       0.4395      0.07644      0.03363     -0.05274 
+  880000   -3362.2333    678.32153   -4040.5548    833.50764    14587.389    -19465.36    312.58628    1606.0381    1.0253143         0.44       0.0768       0.0336      -0.0528 
+  881000   -3366.8783    639.78279   -4006.6611    788.61599    14664.459   -19465.125    294.82674    792.66762    1.0243186       0.4405      0.07716      0.03357     -0.05286 
+  882000   -3394.1097     639.1637   -4033.2734    679.88107    14747.211   -19465.889    294.54145   -1375.8736    1.0227262        0.441      0.07752      0.03354     -0.05292 
+  883000   -3350.2971     632.9413   -3983.2384    725.51425     14750.39   -19464.759    291.67403    68.937165    1.0258785       0.4415      0.07788      0.03351     -0.05298 
+  884000   -3378.4393     639.3574   -4017.7967    800.32858    14640.238   -19464.365    294.63071    1116.9987     1.033254        0.442      0.07824      0.03348     -0.05304 
+  885000   -3327.2269    664.18997   -3991.4169    795.08699    14676.456   -19465.476    306.07414    1057.6316    1.0027686       0.4425       0.0786      0.03345      -0.0531 
+  886000   -3330.1481    666.90978   -3997.0579    813.78477    14649.185   -19464.993    307.32749    971.17256   0.98831444        0.443      0.07896      0.03342     -0.05316 
+  887000   -3398.0903    658.51789   -4056.6082    754.36199    14650.805    -19465.15    303.46031   -141.99601     1.018861       0.4435      0.07932      0.03339     -0.05322 
+  888000   -3320.5128    697.75822   -4018.2711    781.29347    14661.011   -19464.607    321.54316    833.88915    1.0214458        0.444      0.07968      0.03336     -0.05328 
+  889000   -3325.5722    666.50029   -3992.0724    768.31207    14702.646   -19466.456    307.13879    67.297444   0.98959392       0.4445      0.08004      0.03333     -0.05334 
+  890000   -3302.2091    691.57926   -3993.7884    774.80902    14692.081   -19465.644    318.69576    619.21763    1.0013845        0.445       0.0804       0.0333      -0.0534 
+  891000   -3348.3179    660.89928   -4009.2172    759.08465     14691.71   -19463.521    304.55771    100.62989   0.99921669       0.4455      0.08076      0.03327     -0.05346 
+  892000   -3407.8021    639.70845   -4047.5105     793.3722    14622.229   -19467.042    294.79248    324.86712    1.0013829        0.446      0.08112      0.03324     -0.05352 
+  893000   -3281.9222    706.76672   -3988.6889    792.97157    14677.595   -19464.813    325.69449    1306.0733    1.0129236       0.4465      0.08148      0.03321     -0.05358 
+  894000   -3360.2638    650.97754   -4011.2414      748.695    14700.692   -19465.394    299.98554   -230.44142   0.99036764        0.447      0.08184      0.03318     -0.05364 
+  895000   -3365.6035    628.34368   -3993.9472    804.56174    14663.117   -19465.085    289.55533    743.79603   0.99692227       0.4475       0.0822      0.03315      -0.0537 
+  896000   -3339.2072    661.45156   -4000.6588    784.32322    14677.375    -19465.74    304.81221    501.64771   0.99799022        0.448      0.08256      0.03312     -0.05376 
+  897000   -3338.8945    656.09594   -3994.9905    767.66199    14694.636   -19463.787    302.34422    134.49779   0.97806886       0.4485      0.08292      0.03309     -0.05382 
+  898000   -3358.0886    666.17002   -4024.2587    714.82148    14722.693   -19466.131    306.98659   -1161.6559   0.98697546        0.449      0.08328      0.03306     -0.05388 
+  899000   -3326.4338    675.44984   -4001.8836     747.6058    14711.824   -19465.334    311.26294   -276.79773   0.99727593       0.4495      0.08364      0.03303     -0.05394 
+  900000   -3373.0493    643.51045   -4016.5598    782.66035    14660.135   -19464.259    296.54453    357.46644     1.000994         0.45        0.084        0.033       -0.054 
+  901000   -3427.7963    633.87941   -4061.6757    771.69099    14628.732   -19466.331    292.10633   -260.33914    1.0087553       0.4505      0.08436      0.03297     -0.05406 
+  902000   -3384.7708     668.4962    -4053.267    767.78112    14639.036   -19463.114    308.05854    112.09672    1.0252156        0.451      0.08472      0.03294     -0.05412 
+  903000   -3393.0612    641.85289   -4034.9141    747.76554    14680.324   -19467.459    295.78069   -366.88223    1.0061088       0.4515      0.08508      0.03291     -0.05418 
+  904000   -3424.4877    608.06087   -4032.5486    791.62807    14638.418   -19466.539    280.20854    892.06978    1.0170407        0.452      0.08544      0.03288     -0.05424 
+  905000   -3321.0483    682.69568    -4003.744    763.53352     14694.17   -19464.388      314.602     138.7506   0.98948847       0.4525       0.0858      0.03285      -0.0543 
+  906000   -3361.8878    669.99626    -4031.884    818.33084     14609.88   -19464.114    308.74981     1203.671    1.0189778        0.453      0.08616      0.03282     -0.05436 
+  907000   -3391.1711    658.96714   -4050.1383    836.27779    14573.243   -19462.926    303.66733    1146.9106   0.99978719       0.4535      0.08652      0.03279     -0.05442 
+  908000   -3430.8346    615.31701   -4046.1516    747.95334    14667.735   -19465.842    283.55234   -76.458203     1.026632        0.454      0.08688      0.03276     -0.05448 
+  909000   -3392.7748    638.24411   -4031.0189    740.24801    14689.291   -19465.968    294.11768   -643.61415   0.99275366       0.4545      0.08724      0.03273     -0.05454 
+  910000   -3357.9012    657.65668   -4015.5579    768.84745    14677.214   -19465.396    303.06345    354.38663    1.0206673        0.455       0.0876       0.0327      -0.0546 
+  911000   -3391.0692      668.458   -4059.5272    763.90646    14636.987   -19464.708    308.04094   -393.73817    1.0020394       0.4555      0.08796      0.03267     -0.05466 
+  912000   -3380.7323    641.50759   -4022.2399    753.42059    14685.302   -19466.751    295.62157   -265.97662   0.99428262        0.456      0.08832      0.03264     -0.05472 
+  913000   -3350.0884    659.65053    -4009.739    746.84211    14707.142   -19467.359    303.98226    84.648659    1.0167305       0.4565      0.08868      0.03261     -0.05478 
+  914000   -3362.8484    674.15036   -4036.9987    739.62848    14686.027   -19466.551    310.66411   -840.85944   0.99420777        0.457      0.08904      0.03258     -0.05484 
+  915000   -3339.9214    665.97798   -4005.8994    731.43827    14721.223   -19464.423    306.89809   -202.56439    1.0051595       0.4575       0.0894      0.03255      -0.0549 
+  916000   -3307.3115    699.64223   -4006.9537     782.2441    14667.442    -19463.56    322.41136    863.11967     1.011653        0.458      0.08976      0.03252     -0.05496 
+  917000   -3373.4365    647.69916   -4021.1357    759.51863    14677.842   -19461.785    298.47479   -614.71369   0.98832209       0.4585      0.09012      0.03249     -0.05502 
+  918000   -3346.5152    653.45265   -3999.9678    738.38759    14719.881   -19463.545    301.12613   -423.80236     1.007225        0.459      0.09048      0.03246     -0.05508 
+  919000   -3356.0498    653.67385   -4009.7237    702.53079    14747.457   -19464.294    301.22807   -1310.7464    0.9881751       0.4595      0.09084      0.03243     -0.05514 
+  920000   -3380.9943    629.57852   -4010.5728    797.22742    14652.138     -19465.5    290.12438    847.90063    1.0060393         0.46       0.0912       0.0324      -0.0552 
+  921000    -3331.611    680.87856   -4012.4895    744.70672    14701.868   -19464.465    313.76462    -463.1145   0.99345085       0.4605      0.09156      0.03237     -0.05526 
+  922000   -3349.9805    662.67982   -4012.6603    746.03968    14699.771   -19464.971    305.37822   -386.62013    1.0019892        0.461      0.09192      0.03234     -0.05532 
+  923000    -3327.314    639.45653   -3966.7705    774.43292    14714.348   -19463.056    294.67639    595.29646    0.9944869       0.4615      0.09228      0.03231     -0.05538 
+  924000   -3364.5385     642.2733   -4006.8118    780.73471    14673.783   -19466.127    295.97443    646.03308    1.0197674        0.462      0.09264      0.03228     -0.05544 
+  925000   -3391.4276    634.69384   -4026.1215     725.4734    14706.099   -19463.131    292.48164   -613.69019     1.024694       0.4625        0.093      0.03225      -0.0555 
+  926000   -3375.0032     673.9616   -4048.9648    741.40447    14671.938   -19465.643    310.57713   -479.35341    1.0073295        0.463      0.09336      0.03222     -0.05556 
+  927000   -3309.3779    652.82859   -3962.2065    700.95077     14794.44   -19463.212    300.83855   -920.93267    1.0020643       0.4635      0.09372      0.03219     -0.05562 
+  928000   -3368.6658    620.52778   -3989.1936    766.37919    14704.681   -19464.834    285.95359   -50.475798   0.98312826        0.464      0.09408      0.03216     -0.05568 
+  929000    -3412.056    649.12393   -4061.1799    753.35955    14648.843   -19467.367    299.13136   -657.02502   0.99618289       0.4645      0.09444      0.03213     -0.05574 
+  930000   -3369.8054    660.64313   -4030.4486    711.49616    14720.225   -19466.565    304.43967    -1168.672    1.0045806        0.465       0.0948       0.0321      -0.0558 
+  931000   -3417.7759    653.04983   -4070.8258    821.54788    14571.013   -19467.745     300.9405    518.02622   0.99731392       0.4655      0.09516      0.03207     -0.05586 
+  932000   -3350.8719    653.69805   -4004.5699    737.08872    14719.583   -19465.422    301.23922   -692.16644   0.99364587        0.466      0.09552      0.03204     -0.05592 
+  933000   -3356.5497    643.73592   -4000.2857    735.13054    14725.175   -19463.135    296.64844   -410.47938   0.99773134       0.4665      0.09588      0.03201     -0.05598 
+  934000   -3418.7341     648.4926   -4067.2267    719.68031    14676.455   -19466.261    298.84042   -1335.6803   0.99171299        0.467      0.09624      0.03198     -0.05604 
+  935000    -3375.779    637.42249   -4013.2015    784.20783    14665.492    -19467.09    293.73906    408.98864    1.0149252       0.4675       0.0966      0.03195      -0.0561 
+  936000    -3402.041     621.5146   -4023.5556    773.08374    14667.788   -19468.237    286.40834    524.71695    1.0202724        0.468      0.09696      0.03192     -0.05616 
+  937000   -3322.4609     660.0541    -3982.515    680.50431     14800.11   -19466.967    304.16823   -1145.0125    1.0052719       0.4685      0.09732      0.03189     -0.05622 
+  938000   -3407.0207    635.78105   -4042.8018    791.46844    14629.185   -19467.104    292.98265    962.85589    1.0281922        0.469      0.09768      0.03186     -0.05628 
+  939000   -3339.2815    662.33525   -4001.6168    746.42015    14713.315   -19465.112    305.21944    100.69596    1.0234343       0.4695      0.09804      0.03183     -0.05634 
+  940000   -3314.3377     667.0043    -3981.342    765.65042    14714.013   -19465.436    307.37104    181.47844    0.9911409         0.47       0.0984       0.0318      -0.0564 
+  941000   -3378.9237    663.66341   -4042.5871    749.20276    14671.049   -19467.539    305.83149    -353.4848    1.0149951       0.4705      0.09876      0.03177     -0.05646 
+  942000   -3374.5964    687.78674   -4062.3832    788.97815    14606.878   -19462.608    316.94808    459.83387    1.0143119        0.471      0.09912      0.03174     -0.05652 
+  943000   -3380.4857    638.16993   -4018.6556    781.44797    14661.675   -19465.362     294.0835    44.274899   0.98723567       0.4715      0.09948      0.03171     -0.05658 
+  944000   -3422.0158    615.43628   -4037.4521    773.01132     14651.19   -19466.141     283.6073    224.98926    1.0139813        0.472      0.09984      0.03168     -0.05664 
+  945000   -3396.1554     611.8519   -4008.0074    736.42309     14714.37    -19464.08    281.95554   -812.52999    1.0008486       0.4725       0.1002      0.03165      -0.0567 
+  946000   -3326.3494    657.30585   -3983.6552    745.83545    14732.821   -19466.003    302.90177   -399.26121   0.98757604        0.473      0.10056      0.03162     -0.05676 
+  947000   -3333.5362     665.9597   -3999.4959    753.37207     14710.21   -19468.402    306.88967   -179.44753   0.99223873       0.4735      0.10092      0.03159     -0.05682 
+  948000   -3303.0484    666.37073   -3969.4191    721.15138    14772.447   -19467.766    307.07908   -422.97322   0.99159993        0.474      0.10128      0.03156     -0.05688 
+  949000   -3440.7666    643.59871   -4084.3653    827.03425    14547.928   -19463.708     296.5852    988.96157    1.0184204       0.4745      0.10164      0.03153     -0.05694 
+  950000   -3352.8184     651.1051   -4003.9235    783.36662    14670.241   -19463.398    300.04433    684.85141    1.0179169        0.475        0.102       0.0315       -0.057 
+  951000   -3354.7921    655.20186    -4009.994    720.74882    14728.708   -19465.003    301.93221   -444.34051    1.0163678       0.4755      0.10236      0.03147     -0.05706 
+  952000   -3295.3318    679.68373   -3975.0155    756.89988    14727.594   -19464.077    313.21402    718.23811     1.025721        0.476      0.10272      0.03144     -0.05712 
+  953000   -3269.0844    664.13241   -3933.2168    719.02037    14809.061   -19465.116    306.04761   -159.66264    1.0097363       0.4765      0.10308      0.03141     -0.05718 
+  954000   -3319.9713    646.33005   -3966.3013    736.02855    14756.788   -19462.722    297.84387    82.705262     1.018389        0.477      0.10344      0.03138     -0.05724 
+  955000     -3387.92    648.84052   -4036.7605    833.67196    14591.525   -19466.114    299.00076    1122.0528   0.99726438       0.4775       0.1038      0.03135      -0.0573 
+  956000   -3361.0787    667.27037   -4028.3491     785.9404    14645.823   -19462.946    307.49365     535.4536    1.0104752        0.478      0.10416      0.03132     -0.05736 
+  957000   -3359.2163    673.68759   -4032.9039    739.01803    14688.038   -19464.576    310.45086   -447.86409    1.0175264       0.4785      0.10452      0.03129     -0.05742 
+  958000   -3361.3069    647.30789   -4008.6148    765.70748     14689.03   -19467.473    298.29448    262.88824    1.0225791        0.479      0.10488      0.03126     -0.05748 
+  959000   -3371.4417    620.19873   -3991.6405    719.80807    14750.456   -19463.761    285.80195   -613.36787   0.99968196       0.4795      0.10524      0.03123     -0.05754 
+  960000   -3349.6306    651.31513   -4000.9457    756.54612    14707.364   -19468.105    300.14111    342.76381    1.0245842         0.48       0.1056       0.0312      -0.0576 
+  961000   -3421.7113    660.07548   -4081.7868     858.9041    14519.308   -19464.075    304.17809    1986.3492     1.032904       0.4805      0.10596      0.03117     -0.05766 
+  962000   -3423.5809    647.29595   -4070.8769    800.86315    14590.985   -19467.071    298.28898    917.71733    1.0252494        0.481      0.10632      0.03114     -0.05772 
+  963000   -3417.0651    644.31049   -4061.3756    729.85545    14672.806   -19466.976    296.91321   -947.24508    1.0138587       0.4815      0.10668      0.03111     -0.05778 
+  964000   -3341.0015    637.67957   -3978.6811    768.43899    14713.971   -19464.562    293.85753    470.48043    1.0081559        0.482      0.10704      0.03108     -0.05784 
+  965000   -3385.2434     664.9429   -4050.1863    797.85151    14614.063   -19464.515     306.4211    732.89242    1.0105053       0.4825       0.1074      0.03105      -0.0579 
+  966000   -3399.0529    645.84502    -4044.898    817.79033     14599.29   -19464.907    297.62036    1114.6809    1.0188332        0.483      0.10776      0.03102     -0.05796 
+  967000   -3369.3768    654.96404   -4024.3409    727.66768    14710.894   -19467.075    301.82261   -677.92417    1.0115857       0.4835      0.10812      0.03099     -0.05802 
+  968000   -3346.5084    618.99587   -3965.5042    717.40467    14779.411   -19464.492    285.24765   -718.56475   0.99092066        0.484      0.10848      0.03096     -0.05808 
+  969000   -3309.9286    654.59362   -3964.5223    763.02187    14732.664   -19462.859    301.65192    552.66866     1.001887       0.4845      0.10884      0.03093     -0.05814 
+  970000   -3302.7656    701.95625   -4004.7218     778.2553    14678.218   -19464.034    323.47771    834.94649    1.0149016        0.485       0.1092       0.0309      -0.0582 
+  971000   -3405.9074    637.12771   -4043.0351    817.45538    14603.499   -19466.384    293.60322    811.15239    1.0016468       0.4855      0.10956      0.03087     -0.05826 
+  972000   -3414.4255    621.71415   -4036.1396    771.02274      14653.6   -19463.074    286.50029    14.830796    1.0041395        0.486      0.10992      0.03084     -0.05832 
+  973000   -3278.6131    681.14911   -3959.7622    724.27348    14780.139   -19467.586     313.8893    162.06239    1.0150771       0.4865      0.11028      0.03081     -0.05838 
+  974000   -3356.5918    662.18041   -4018.7723    788.10994    14657.284   -19467.588    305.14808    655.74255    1.0109399        0.487      0.11064      0.03078     -0.05844 
+  975000   -3407.7022    636.76179   -4044.4639    768.70926    14650.564   -19466.402    293.43459   -218.66324   0.99255262       0.4875        0.111      0.03075      -0.0585 
+  976000   -3368.8021    632.97486    -4001.777     731.4742    14729.577    -19465.77    291.68949   -401.96837   0.99776725        0.488      0.11136      0.03072     -0.05856 
+  977000   -3363.3862    640.25394   -4003.6401    791.62337    14667.797   -19466.213    295.04386     1037.354    1.0132979       0.4885      0.11172      0.03069     -0.05862 
+  978000   -3451.8649    625.62552   -4077.4904    805.12642    14582.369   -19467.674    288.30274    443.11688     1.007792        0.489      0.11208      0.03066     -0.05868 
+  979000   -3363.7757    632.79852   -3996.5742    744.41313    14721.393   -19465.758    291.60823   -28.504148    1.0098077       0.4895      0.11244      0.03063     -0.05874 
+  980000   -3332.7913    655.80094   -3988.5922    733.03456    14739.943   -19464.359    302.20828   -128.36247    1.0088792         0.49       0.1128       0.0306      -0.0588 
+  981000   -3331.8142    650.85843   -3982.6726    707.10393    14771.424   -19464.191    299.93065   -618.37023    1.0191903       0.4905      0.11316      0.03057     -0.05886 
+  982000   -3418.1137    646.41109   -4064.5248    788.80025    14609.695   -19465.895    297.88122    195.06517    1.0239969        0.491      0.11352      0.03054     -0.05892 
+  983000     -3381.33    661.27121   -4042.6013    748.62012    14667.944   -19462.392     304.7291   -399.97313    1.0128918       0.4915      0.11388      0.03051     -0.05898 
+  984000   -3393.8706    668.15646   -4062.0271    740.22505    14661.375   -19466.006    307.90199   -632.14688    1.0060898        0.492      0.11424      0.03048     -0.05904 
+  985000   -3359.3854    652.78786   -4012.1733    786.58714    14664.558   -19465.892    300.81978    361.37995   0.99716007       0.4925       0.1146      0.03045      -0.0591 
+  986000   -3354.1334    679.57797   -4033.7114    783.95715    14647.166   -19467.645    313.16528    276.11103    1.0055204        0.493      0.11496      0.03042     -0.05916 
+  987000   -3385.0083    652.83056   -4037.8388    775.55552     14646.81   -19462.887    300.83946   -7.9077364   0.99995328       0.4935      0.11532      0.03039     -0.05922 
+  988000   -3364.3444    669.77305   -4034.1174    797.40773    14631.293   -19465.721    308.64695    477.44485   0.99603938        0.494      0.11568      0.03036     -0.05928 
+  989000   -3375.6822    657.38401   -4033.0662    787.40431    14637.895   -19462.274    302.93779    290.43281    1.0166519       0.4945      0.11604      0.03033     -0.05934 
+  990000   -3296.3233    687.25304   -3983.5763    716.41049    14763.316   -19465.497    316.70214   -867.28012   0.98974941        0.495       0.1164       0.0303      -0.0594 
+  991000   -3353.7121    654.57278   -4008.2849    773.85003    14679.269   -19464.304    301.64231    407.22567    1.0037078       0.4955      0.11676      0.03027     -0.05946 
+  992000   -3293.0609    681.87845   -3974.9394    764.80025    14723.296   -19465.328     314.2254    343.64618   0.99196255        0.496      0.11712      0.03024     -0.05952 
+  993000   -3306.7733    687.21561   -3993.9889    794.59234    14674.935   -19466.621    316.68488    1001.0995    1.0087872       0.4965      0.11748      0.03021     -0.05958 
+  994000   -3345.2568    675.25516    -4020.512    784.88379    14655.015   -19463.111    311.17323    714.11709     1.004439        0.497      0.11784      0.03018     -0.05964 
+  995000   -3396.2816    637.44989   -4033.7314    758.47865    14669.779   -19464.969    293.75169   -560.35703   0.97595557       0.4975       0.1182      0.03015      -0.0597 
+  996000   -3320.8185    678.15878   -3998.9773     742.6085    14722.758   -19467.047    312.51129    7.8161145    1.0102691        0.498      0.11856      0.03012     -0.05976 
+  997000    -3343.533    662.99526   -4006.5282    739.31595    14713.606   -19462.664    305.52359   -598.21537   0.99434043       0.4985      0.11892      0.03009     -0.05982 
+  998000   -3395.9618    650.85654   -4046.8184    755.10765    14661.628   -19466.053    299.92978   -214.38806    1.0222476        0.499      0.11928      0.03006     -0.05988 
+  999000   -3365.9143    669.34655   -4035.2608    739.93654    14691.072   -19467.638    308.45041   -581.09265    1.0038381       0.4995      0.11964      0.03003     -0.05994 
+ 1000000   -3368.8274    646.05747   -4014.8848    729.13121    14719.302   -19466.066    297.71826   -992.09429   0.98503865          0.5         0.12         0.03        -0.06 
+ 1001000   -3329.7133     666.6064   -3996.3197    754.35293     14712.11   -19464.494    307.18768    43.813235    1.0077884       0.5005      0.12036      0.02997     -0.06006 
+ 1002000   -3340.7028    654.54556   -3995.2484    766.39976    14700.503   -19465.228    301.62977    75.916709   0.99306643        0.501      0.12072      0.02994     -0.06012 
+ 1003000   -3384.2704     656.5051   -4040.7755     843.8779    14579.301   -19467.696    302.53277    1518.3918     1.008398       0.5015      0.12108      0.02991     -0.06018 
+ 1004000   -3346.1318    653.98173   -4000.1136    761.54613    14701.765   -19466.214    301.36994    4.4951599   0.99026307        0.502      0.12144      0.02988     -0.06024 
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+ 1006000   -3383.4386    647.58575   -4031.0243    774.32156    14658.104    -19465.82    298.42253    188.24883    1.0140965        0.503      0.12216      0.02982     -0.06036 
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+ 1011000   -3313.4933    688.94374   -4002.4371    765.48056    14693.384   -19464.499    317.48125   -43.904591    0.9882951       0.5055      0.12396      0.02967     -0.06066 
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+ 1014000   -3402.6278    669.28259   -4071.9104    810.35019    14580.833   -19466.513    308.42093    725.87267    1.0070639        0.507      0.12504      0.02958     -0.06084 
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+ 1031000   -3337.5669    672.68362   -4010.2505    777.73162     14671.01   -19461.446    309.98821    260.70037   0.99865379       0.5155      0.13116      0.02907     -0.06186 
+ 1032000   -3374.9035    632.68138   -4007.5849    732.29591    14722.047   -19464.167    291.55424   -862.57542   0.97583679        0.516      0.13152      0.02904     -0.06192 
+ 1033000   -3325.8796    673.06462   -3998.9442    708.39518     14755.61   -19465.658    310.16378   -537.75517    1.0122066       0.5165      0.13188      0.02901     -0.06198 
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+ 1037000   -3330.0245    645.17753   -3975.2021    697.40561    14791.946   -19466.606    297.31276   -1358.8616   0.96773809       0.5185      0.13332      0.02889     -0.06222 
+ 1038000   -3380.5166     642.6163   -4023.1329    783.05658    14655.628   -19464.258    296.13249    816.98737    1.0256978        0.519      0.13368      0.02886     -0.06228 
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+ 1041000   -3317.9861    670.19833   -3988.1844    752.70764    14719.237   -19463.088    308.84293    44.481907    1.0047627       0.5205      0.13476      0.02877     -0.06246 
+ 1042000   -3374.8933    661.76604   -4036.6594    731.23964    14698.939   -19467.979    304.95713   -416.58502    1.0173245        0.521      0.13512      0.02874     -0.06252 
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+ 1047000   -3312.6704    678.49142   -3991.1618     741.3164      14729.5    -19464.85    312.66458   -143.94491    1.0020065       0.5235      0.13692      0.02859     -0.06282 
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+ 1054000   -3393.9494    665.58847   -4059.5379    799.29274    14601.874   -19464.774     306.7186    623.93909    1.0179531        0.527      0.13944      0.02838     -0.06324 
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+ 1070000   -3362.3167    677.24331   -4039.5601    747.35006    14678.337   -19467.421    312.08942   -637.82802   0.98850853        0.535       0.1452       0.0279      -0.0642 
+ 1071000   -3378.2186    644.21766   -4022.4362    729.23773    14711.022   -19466.218    296.87043   -1082.9851   0.97630265       0.5355      0.14556      0.02787     -0.06426 
+ 1072000   -3318.2848    643.62164   -3961.9064    749.72428    14746.446   -19462.104    296.59577   -197.05636   0.96869493        0.536      0.14592      0.02784     -0.06432 
+ 1073000   -3350.8462    653.14438   -4003.9906    743.18398    14717.696   -19468.234    300.98407   -466.98579   0.99051999       0.5365      0.14628      0.02781     -0.06438 
+ 1074000   -3379.4878    637.50194   -4016.9898    739.51215    14705.839   -19464.466    293.77567   -757.14399   0.96992256        0.537      0.14664      0.02778     -0.06444 
+ 1075000   -3299.8279    665.47965   -3965.3075    707.46953    14787.723   -19465.742    306.66845   -483.76346    1.0111468       0.5375        0.147      0.02775      -0.0645 
+ 1076000   -3324.0986    675.14536   -3999.2439    755.19995    14710.168   -19468.447    311.12263   -86.718834    1.0025075        0.538      0.14736      0.02772     -0.06456 
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+ 1078000   -3398.5544    639.86297   -4038.4173    812.97653    14610.081   -19465.738    294.86369     733.4046    1.0104269        0.539      0.14808      0.02766     -0.06468 
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+ 1082000   -3340.8852    654.84516   -3995.7303    756.27036    14710.071   -19464.991    301.76783    991.36504    1.0361314        0.541      0.14952      0.02754     -0.06492 
+ 1083000   -3319.7111    631.82093    -3951.532    707.00204    14804.041   -19467.446    291.15773    -222.5223     1.015697       0.5415      0.14988      0.02751     -0.06498 
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+ 1085000   -3304.5541    658.41005   -3962.9642    707.07673    14793.708   -19467.102    303.41061    14.125601    1.0404532       0.5425       0.1506      0.02745      -0.0651 
+ 1086000   -3322.7989    675.27521   -3998.0741    759.93753    14700.339   -19462.828    311.18247    712.51332    1.0381944        0.543      0.15096      0.02742     -0.06516 
+ 1087000   -3365.3408    645.92545   -4011.2662    809.26884    14640.648   -19465.276    297.65742    1686.4913      1.02959       0.5435      0.15132      0.02739     -0.06522 
+ 1088000   -3286.0954    684.54443   -3970.6399    737.05696    14756.095   -19466.996    315.45394    93.435384    1.0160141        0.544      0.15168      0.02736     -0.06528 
+ 1089000   -3397.7657    639.35958   -4037.1253    794.85169    14627.906   -19465.281    294.63171    524.55922    1.0052589       0.5445      0.15204      0.02733     -0.06534 
+ 1090000   -3340.3225    668.73933   -4009.0618     761.7079    14690.067   -19464.769    308.17059    193.56703    1.0135543        0.545       0.1524       0.0273      -0.0654 
+ 1091000   -3397.6721    640.42693    -4038.099    796.22666    14629.451   -19466.026    295.12358    734.72542    1.0219859       0.5455      0.15276      0.02727     -0.06546 
+ 1092000   -3349.4677    654.42779   -4003.8954    763.65012    14691.834   -19466.313     301.5755   -28.016532   0.98560471        0.546      0.15312      0.02724     -0.06552 
+ 1093000   -3342.9288    690.97503   -4033.9038    718.10744    14709.759   -19466.886    318.41731    -1252.333   0.98904343       0.5465      0.15348      0.02721     -0.06558 
+ 1094000   -3417.9798    666.85617    -4084.836    851.10987    14528.542   -19467.888    307.30278    1168.0126    1.0038735        0.547      0.15384      0.02718     -0.06564 
+ 1095000   -3377.4206    684.72282   -4062.1434    772.27515    14628.113   -19469.241    315.53615    19.377772   0.99489529       0.5475       0.1542      0.02715      -0.0657 
+ 1096000   -3340.7282    681.25652   -4021.9847    756.22826    14680.152   -19465.994     313.9388   -39.396825    1.0051052        0.548      0.15456      0.02712     -0.06576 
+ 1097000   -3387.7551    638.52677   -4026.2818    805.30186    14626.822   -19464.723    294.24794    706.32403    1.0122837       0.5485      0.15492      0.02709     -0.06582 
+ 1098000   -3355.7588    702.43648   -4058.1953    803.37532     14597.89   -19465.842    323.69902    655.52866    1.0108763        0.549      0.15528      0.02706     -0.06588 
+ 1099000   -3365.2857    625.86572   -3991.1515    751.69602    14718.886   -19466.407    288.41343   -416.77042   0.97753477       0.5495      0.15564      0.02703     -0.06594 
+ 1100000   -3310.1394    659.73237   -3969.8718    739.94292    14750.797   -19465.987    304.01997    189.39854    1.0115485         0.55        0.156        0.027       -0.066 
+ 1101000   -3379.0169    643.34997   -4022.3669    757.85555    14679.484   -19463.779    296.47058     -528.945   0.99879358       0.5505      0.15636      0.02697     -0.06606 
+ 1102000   -3369.5779    667.39893   -4036.9768    742.17201    14684.884   -19468.939     307.5529   -430.45133    1.0018459        0.551      0.15672      0.02694     -0.06612 
+ 1103000   -3373.8928     660.0326   -4033.9254    777.35696     14652.43    -19467.52    304.15832    60.270732   0.99073954       0.5515      0.15708      0.02691     -0.06618 
+ 1104000    -3416.319     670.3145   -4086.6335    812.32483    14563.837   -19466.921    308.89646    619.73422    1.0023579        0.552      0.15744      0.02688     -0.06624 
+ 1105000   -3388.0701    666.70138   -4054.7715    735.71965    14670.739   -19468.522    307.23145   -684.36061    1.0018429       0.5525       0.1578      0.02685      -0.0663 
+ 1106000   -3326.0266    666.80981   -3992.8364    740.05525     14731.74   -19466.882    307.28142   -106.97269    1.0102265        0.553      0.15816      0.02682     -0.06636 
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+ 1258000   -3347.0782    660.14591   -4007.2241    742.43944    14713.294   -19466.139    304.21054   -302.88014    1.0066442        0.629      0.21288      0.02226     -0.07548 
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+ 1278000   -3381.8258    643.10818    -4024.934    724.03643    14714.889   -19469.158    296.35916   -745.19742    1.0212923        0.639      0.22008      0.02166     -0.07668 
+ 1279000   -3365.4922    646.49308   -4011.9853      681.738    14768.105   -19467.396      297.919   -1748.1915   0.99081815       0.6395      0.22044      0.02163     -0.07674 
+ 1280000   -3293.1504    653.32915   -3946.4796    760.39962    14753.333    -19466.36    301.06922    537.06343    1.0135379         0.64       0.2208       0.0216      -0.0768 
+ 1281000   -3364.1776    641.27812   -4005.4557    755.83093    14700.835   -19467.988    295.51582   -273.69287    1.0113454       0.6405      0.22116      0.02157     -0.07686 
+ 1282000   -3332.3078    651.64988   -3983.9577    758.59449    14715.856   -19464.223    300.29537   -72.542845    1.0014742        0.641      0.22152      0.02154     -0.07692 
+ 1283000   -3336.0994    700.88914   -4036.9885     767.1277    14658.445   -19468.512    322.98596    155.01894    1.0267161       0.6415      0.22188      0.02151     -0.07698 
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+ 1286000   -3335.7092    666.54167   -4002.2509    809.29792    14650.041   -19467.064    307.15785    1512.0472    1.0274418        0.643      0.22296      0.02142     -0.07716 
+ 1287000   -3361.8822    662.26014   -4024.1424    815.35958    14622.934   -19468.822    305.18482    995.35239   0.99782911       0.6435      0.22332      0.02139     -0.07722 
+ 1288000   -3285.2196    659.74384   -3944.9634    765.20425    14749.051   -19467.469    304.02525     160.4903   0.98539566        0.644      0.22368      0.02136     -0.07728 
+ 1289000   -3319.6752    662.89582    -3982.571    714.79106    14763.545   -19466.766    305.47776   -493.95915    1.0102044       0.6445      0.22404      0.02133     -0.07734 
+ 1290000   -3342.8841    642.62234   -3985.5064    735.45449    14740.827   -19467.081    296.13527   -446.16429    1.0043328        0.645       0.2244       0.0213      -0.0774 
+ 1291000   -3408.0972     620.6465   -4028.7437    751.77526    14682.652   -19467.411     286.0083   -206.18508    1.0092415       0.6455      0.22476      0.02127     -0.07746 
+ 1292000   -3357.8755    644.19205   -4002.0675    704.78493    14752.368   -19464.948    296.85863   -783.07552    1.0175556        0.646      0.22512      0.02124     -0.07752 
+ 1293000   -3389.2462    657.14379     -4046.39    819.67576    14593.369   -19464.222    302.82709    863.29359    1.0164131       0.6465      0.22548      0.02121     -0.07758 
+ 1294000   -3362.8665     632.2025    -3995.069    750.26518    14719.029   -19467.606    291.33357    482.73656    1.0271914        0.647      0.22584      0.02118     -0.07764 
+ 1295000   -3340.4113    656.87918   -3997.2905     727.8709    14734.873   -19465.617    302.70516   -215.64887    1.0114725       0.6475       0.2262      0.02115      -0.0777 
+ 1296000   -3356.7948    676.74406   -4033.5388    751.18913     14677.85   -19467.461    311.85935    -63.31593     1.011259        0.648      0.22656      0.02112     -0.07776 
+ 1297000   -3358.3994    654.51943   -4012.9188    760.79871    14689.135   -19468.948    301.61773    113.68952    1.0151893       0.6485      0.22692      0.02109     -0.07782 
+ 1298000   -3357.8272    660.71682    -4018.544    859.01004    14581.412     -19466.5    304.47363    2405.6509    1.0302973        0.649      0.22728      0.02106     -0.07788 
+ 1299000   -3341.4472    677.15452   -4018.6017    748.61398    14693.802   -19466.788     312.0485   -482.03354   0.98812323       0.6495      0.22764      0.02103     -0.07794 
+ 1300000   -3388.1326    657.54231   -4045.6749    816.05775    14599.922    -19467.94    303.01074     927.5247   0.99580556         0.65        0.228        0.021       -0.078 
+ 1301000   -3331.6702    653.63586   -3985.3061    775.80662    14700.593   -19466.909    301.21056    448.91808   0.99478784       0.6505      0.22836      0.02097     -0.07806 
+ 1302000   -3382.2203    647.59786   -4029.8182    760.98382    14667.894   -19465.302    298.42811   -264.72559   0.98489048        0.651      0.22872      0.02094     -0.07812 
+ 1303000   -3350.3633    627.20074    -3977.564    741.26583    14742.665    -19466.74    289.02864    -279.4176   0.99060915       0.6515      0.22908      0.02091     -0.07818 
+ 1304000   -3418.3136    652.35735    -4070.671    724.45349    14669.443   -19468.362    300.62139   -1070.4234    1.0084213        0.652      0.22944      0.02088     -0.07824 
+ 1305000   -3398.2499    638.31135   -4036.5612    771.16381    14655.602   -19468.674    294.14867   -141.41539    1.0019534       0.6525       0.2298      0.02085      -0.0783 
+ 1306000   -3344.7091     664.8971   -4009.6062     757.8249    14694.594   -19467.726        306.4   -242.06808   0.99787601        0.653      0.23016      0.02082     -0.07836 
+ 1307000   -3342.0121    643.03363   -3985.0457     726.7616    14752.321     -19468.8     296.3248   -620.36968    1.0084434       0.6535      0.23052      0.02079     -0.07842 
+ 1308000   -3381.0551     662.4268   -4043.4819    737.74908    14680.756   -19469.192    305.26163   -227.12331    1.0286081        0.654      0.23088      0.02076     -0.07848 
+ 1309000    -3321.644    658.92356   -3980.5676    745.74807    14736.848   -19468.692    303.64725    -44.65994    0.9999542       0.6545      0.23124      0.02073     -0.07854 
+ 1310000   -3299.6856    686.05724   -3985.7428    759.64274    14718.472   -19469.369    316.15108    480.80853     1.014368        0.655       0.2316       0.0207      -0.0786 
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+ 1419000   -3388.9408    645.79455   -4034.7354    790.69452    14638.099   -19466.998     297.5971    847.73606    1.0180569       0.7095      0.27084      0.01743     -0.08514 
+ 1420000   -3352.3445    669.55959   -4021.9041    790.02784    14652.346   -19467.168    308.54858    753.93166    1.0151605         0.71       0.2712       0.0174      -0.0852 
+ 1421000   -3342.3439    680.33602   -4022.6799    711.68261    14726.542   -19468.922    313.51461   -793.75833    1.0205562       0.7105      0.27156      0.01737     -0.08526 
+ 1422000   -3377.0744    624.82958    -4001.904    734.82469    14726.461   -19468.838    287.93596    61.669145    1.0251593        0.711      0.27192      0.01734     -0.08532 
+ 1423000   -3384.9886    626.29473   -4011.2833    791.67312    14660.194   -19469.487    288.61113    578.37597    1.0115373       0.7115      0.27228      0.01731     -0.08538 
+ 1424000   -3329.5233    675.39566    -4004.919    786.62029    14671.212   -19468.781    311.23798    761.29867    1.0135025        0.712      0.27264      0.01728     -0.08544 
+ 1425000   -3344.1216    642.05336    -3986.175    784.10516    14688.676   -19467.585    295.87307    822.45359   0.98621041       0.7125        0.273      0.01725      -0.0855 
+ 1426000   -3321.3254    640.56382   -3961.8893    686.53632    14816.981   -19470.408    295.18666   -1340.5241   0.98600787        0.713      0.27336      0.01722     -0.08556 
+ 1427000   -3335.1201    639.09186    -3974.212    735.46353    14751.398   -19467.197    294.50835   -487.00353   0.99589584       0.7135      0.27372      0.01719     -0.08562 
+ 1428000    -3243.719    714.20566   -3957.9246    768.54168     14737.03   -19470.378    329.12253    962.34559    1.0071769        0.714      0.27408      0.01716     -0.08568 
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+ 1430000   -3385.4844    649.79641   -4035.2808    691.54488    14732.554   -19467.707    299.44125   -1313.9042    1.0250026        0.715       0.2748       0.0171      -0.0858 
+ 1431000   -3401.1123    633.84414   -4034.9565    772.47533    14655.333   -19469.782    292.09007    463.01923    1.0181392       0.7155      0.27516      0.01707     -0.08586 
+ 1432000   -3333.7231    661.88518   -3995.6083    747.81308    14720.584   -19468.391    305.01204   -179.67614   0.99569181        0.716      0.27552      0.01704     -0.08592 
+ 1433000   -3336.1373    634.64776   -3970.7851    725.37707    14767.711   -19470.293     292.4604   -332.85289    1.0120662       0.7165      0.27588      0.01701     -0.08598 
+ 1434000   -3382.5196    655.02286   -4037.5425    727.97021    14699.422    -19472.01    301.84972    -50.42742    1.0368336        0.717      0.27624      0.01698     -0.08604 
+ 1435000   -3432.3428    634.16147   -4066.5043    794.33486    14600.919    -19469.04    292.23631    400.27166    1.0150748       0.7175       0.2766      0.01695      -0.0861 
+ 1436000   -3325.0708    697.06185   -4022.1326     826.6884    14616.827   -19470.932    321.22226    1712.7809    1.0203143        0.718      0.27696      0.01692     -0.08616 
+ 1437000   -3456.3313    607.53771    -4063.869    696.50719    14701.663   -19469.658    279.96746   -1984.8195    1.0020649       0.7185      0.27732      0.01689     -0.08622 
+ 1438000   -3372.0873    675.80366    -4047.891     779.9111    14634.968   -19470.185    311.42599    651.22775    1.0320194        0.719      0.27768      0.01686     -0.08628 
+ 1439000   -3385.2153    640.28112   -4025.4964    777.60252    14659.315   -19471.438    295.05638    493.12167    1.0032822       0.7195      0.27804      0.01683     -0.08634 
+ 1440000   -3369.2398    642.85447   -4012.0943    783.85931    14659.773   -19465.279    296.24224    842.19209    1.0319448         0.72       0.2784       0.0168      -0.0864 
+ 1441000   -3337.2723    666.45862   -4003.7309    724.12043    14732.494   -19467.702    307.11958   -516.42907     1.016442       0.7205      0.27876      0.01677     -0.08646 
+ 1442000   -3393.5425    635.62897   -4029.1714    741.79762     14693.28   -19469.741    292.91256   -376.69612    1.0121009        0.721      0.27912      0.01674     -0.08652 
+ 1443000   -3347.2416    650.75304   -3997.9946     749.0677    14713.881   -19469.205    299.88209   -256.70012    1.0080403       0.7215      0.27948      0.01671     -0.08658 
+ 1444000   -3418.1264    628.43655    -4046.563    816.29626    14598.974   -19468.018    289.59813    883.22197    1.0096417        0.722      0.27984      0.01668     -0.08664 
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+ 1446000   -3255.5277    641.78553   -3897.3132    725.16196     14841.08   -19468.994    295.74965   -38.401526   0.97831166        0.723      0.28056      0.01662     -0.08676 
+ 1447000   -3347.0419    658.35079   -4005.3927    710.47598    14749.517   -19471.385    303.38331   -1079.1845   0.99755366       0.7235      0.28092      0.01659     -0.08682 
+ 1448000   -3310.5766    699.18357   -4009.7602    771.30635    14678.613   -19469.658        322.2    108.01029   0.98538895        0.724      0.28128      0.01656     -0.08688 
+ 1449000   -3411.1143     635.9268   -4047.0411    823.94038    14591.615   -19471.328    293.04981    1092.5034    1.0118707       0.7245      0.28164      0.01653     -0.08694 
+ 1450000     -3342.22     679.2358   -4021.4558    748.72828    14692.998   -19470.062     313.0076   -424.89896    1.0006777        0.725        0.282       0.0165       -0.087 
+ 1451000   -3366.4155    639.80714   -4006.2226    741.86549    14719.139   -19471.337    294.83796    23.364699    1.0019549       0.7255      0.28236      0.01647     -0.08706 
+ 1452000   -3373.3575    657.50712   -4030.8646    765.83792     14667.47   -19470.662    302.99452   -41.283157   0.98636203        0.726      0.28272      0.01644     -0.08712 
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+ 1454000    -3429.461    643.29813   -4072.7591    823.32713    14568.632    -19470.54    296.44669    862.00971    1.0106147        0.727      0.28344      0.01638     -0.08724 
+ 1455000   -3351.8597    701.19187   -4053.0515     778.7714    14628.555   -19467.423    323.12547    550.28802    1.0270286       0.7275       0.2838      0.01635      -0.0873 
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+ 1458000   -3397.5444    660.84747   -4058.3918    766.05507    14641.954   -19471.161    304.53383   -546.34555   0.98990416        0.729      0.28488      0.01626     -0.08748 
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+ 1460000   -3403.8425    635.36969   -4039.2122    792.75693    14633.368   -19470.032    292.79308    824.80719    1.0252395         0.73       0.2856       0.0162      -0.0876 
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+ 1462000   -3333.5799    689.42157   -4023.0015    752.65028    14688.411   -19470.805    317.70144   -167.15415    1.0112925        0.731      0.28632      0.01614     -0.08772 
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+ 1466000    -3320.558    675.41569   -3995.9737    755.36628    14711.616   -19470.901    311.24721    364.39428    1.0247292        0.733      0.28776      0.01602     -0.08796 
+ 1467000   -3366.2535    639.98107   -4006.2345    744.12078    14709.733   -19466.118    294.91811    67.559547    1.0182957       0.7335      0.28812      0.01599     -0.08802 
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+ 1470000   -3330.9909    646.86422   -3977.8551    708.09966    14776.612    -19468.98    298.09003   -508.97297     0.999777        0.735       0.2892       0.0159      -0.0882 
+ 1471000   -3353.9053    653.93127   -4007.8366    756.18136     14699.13   -19468.339    301.34669    181.08082   0.99837542       0.7355      0.28956      0.01587     -0.08826 
+ 1472000   -3379.2431    642.84835   -4022.0915    768.77717    14670.417   -19468.016    296.23942   -292.82568   0.99406075        0.736      0.28992      0.01584     -0.08832 
+ 1473000   -3418.8719    694.30409    -4113.176    786.51748     14569.36   -19471.554    319.95142    77.330917    1.0123527       0.7365      0.29028      0.01581     -0.08838 
+ 1474000    -3354.987    675.62301     -4030.61    773.52914    14659.003   -19469.323    311.34275    516.05774    1.0050505        0.737      0.29064      0.01578     -0.08844 
+ 1475000   -3428.4913    627.04449   -4055.5358    753.48716    14653.724   -19470.701    288.95664   -645.12596    1.0014134       0.7375        0.291      0.01575      -0.0885 
+ 1476000   -3390.3684    681.43498   -4071.8034    788.73068    14598.976    -19466.43    314.02104   -314.26652     0.996662        0.738      0.29136      0.01572     -0.08856 
+ 1477000   -3357.2276    630.69806   -3987.9257    741.07202    14734.264   -19469.337    290.64029   -42.956186    1.0029806       0.7385      0.29172      0.01569     -0.08862 
+ 1478000   -3371.3946    658.05245    -4029.447    692.97694     14740.72   -19468.249    303.24582    -1701.475   0.99143793        0.739      0.29208      0.01566     -0.08868 
+ 1479000   -3415.9118    627.39818     -4043.31    733.33314    14689.601    -19471.13    289.11963   -1006.0619    1.0089013       0.7395      0.29244      0.01563     -0.08874 
+ 1480000   -3331.6076    650.13748   -3981.7451    772.23779    14707.204   -19467.451    299.59842    1111.9512    1.0167711         0.74       0.2928       0.0156      -0.0888 
+ 1481000   -3356.0755    644.02501   -4000.1005     755.9949    14711.712   -19471.589    296.78165    487.87996    1.0112603       0.7405      0.29316      0.01557     -0.08886 
+ 1482000   -3351.3446    646.96624   -3998.3108    774.10297    14692.286   -19470.045    298.13704    247.07844    1.0011461        0.741      0.29352      0.01554     -0.08892 
+ 1483000   -3314.1512    653.78578    -3967.937    797.13371    14697.612   -19470.018    301.27964    1335.2866    1.0142998       0.7415      0.29388      0.01551     -0.08898 
+ 1484000    -3376.303    656.07113   -4032.3742    748.56053    14684.913    -19470.69    302.33279   -206.66115   0.99982186        0.742      0.29424      0.01548     -0.08904 
+ 1485000   -3404.2336    626.32003   -4030.5537     798.6012    14632.863   -19469.581    288.62279    109.35876   0.99342155       0.7425       0.2946      0.01545      -0.0891 
+ 1486000   -3420.3184    644.87794   -4065.1964    818.92354    14581.487   -19469.336    297.17471      657.211    1.0032284        0.743      0.29496      0.01542     -0.08916 
+ 1487000   -3396.3465    650.52593   -4046.8725    799.52589    14614.014   -19467.247    299.77743    795.24836    1.0009758       0.7435      0.29532      0.01539     -0.08922 
+ 1488000   -3398.3423    644.56864   -4042.9109    750.19621    14673.039   -19471.045    297.03217   -1207.1749   0.99122457        0.744      0.29568      0.01536     -0.08928 
+ 1489000   -3324.8472    677.08763   -4001.9348    789.76474     14669.17    -19466.51    312.01768    644.38312     1.009971       0.7445      0.29604      0.01533     -0.08934 
+ 1490000    -3354.241    664.62654   -4018.8676    782.11132    14662.799   -19468.085    306.27532    773.72983    1.0280436        0.745       0.2964       0.0153      -0.0894 
+ 1491000   -3362.8325     659.9338   -4022.7663    704.74679    14739.265   -19470.983     304.1128   -1252.9538    1.0136001       0.7455      0.29676      0.01527     -0.08946 
+ 1492000   -3381.9241    678.15459   -4060.0787    733.04217     14671.54   -19470.655    312.50936   -802.08347   0.99423508        0.746      0.29712      0.01524     -0.08952 
+ 1493000   -3401.7081    614.00063   -4015.7087     737.1312    14706.121    -19467.43    282.94572    -608.9295    1.0097445       0.7465      0.29748      0.01521     -0.08958 
+ 1494000   -3337.7862    656.07886   -3993.8651    695.51987    14774.146   -19467.445    302.33635   -839.43147    1.0154953        0.747      0.29784      0.01518     -0.08964 
+ 1495000   -3404.1857    667.70099   -4071.8867     768.3665    14625.506   -19470.491     307.6921   -114.69594    1.0254747       0.7475       0.2982      0.01515      -0.0897 
+ 1496000   -3301.6217    651.68809   -3953.3098    723.85922    14783.178   -19468.158    300.31298     47.29211    1.0060577        0.748      0.29856      0.01512     -0.08976 
+ 1497000   -3396.4869    654.74185   -4051.2288    709.71868    14705.012   -19470.634    301.72022   -1153.3059    1.0110137       0.7485      0.29892      0.01509     -0.08982 
+ 1498000   -3313.6769    656.98187   -3970.6588    794.02728    14696.181   -19466.763    302.75248    745.57215   0.98893378        0.749      0.29928      0.01506     -0.08988 
+ 1499000   -3408.3595    650.17237   -4058.5318    789.38656    14618.993   -19471.816     299.6145    211.94952   0.99411212       0.7495      0.29964      0.01503     -0.08994 
+ 1500000   -3330.3646    713.39005   -4043.7546    759.30504      14663.4   -19471.171    328.74667    270.53683    1.0168554         0.75          0.3        0.015        -0.09 
+ 1501000   -3349.0974    639.55423   -3988.6517    722.96536    14752.729   -19472.362    294.72142   -1039.2174   0.98892006       0.7505      0.30036      0.01497     -0.09006 
+ 1502000   -3385.5257    658.74123   -4044.2669    742.66705    14678.653   -19471.561    303.56323   -520.68005    1.0207547        0.751      0.30072      0.01494     -0.09012 
+ 1503000   -3350.6307    668.56913   -4019.1998     758.8237      14687.2   -19469.059    308.09215    341.84486    1.0096872       0.7515      0.30108      0.01491     -0.09018 
+ 1504000   -3377.9875    661.99262   -4039.9801    740.45651      14687.3   -19471.984    305.06155   -221.26798    1.0162882        0.752      0.30144      0.01488     -0.09024 
+ 1505000   -3340.4277     658.9815   -3999.4092    727.59359    14736.787   -19468.912    303.67395   -566.01338    1.0059697       0.7525       0.3018      0.01485      -0.0903 
+ 1506000   -3376.8704    646.41173   -4023.2821    700.90024     14740.93   -19471.642    297.88151   -1253.5643   0.99028628        0.753      0.30216      0.01482     -0.09036 
+ 1507000   -3308.9225     646.6606   -3955.5831    738.74832     14769.01   -19469.055     297.9962   -24.100588   0.99625766       0.7535      0.30252      0.01479     -0.09042 
+ 1508000    -3352.722    669.75662   -4022.4786    724.85065    14717.845   -19470.746    308.63938   -503.59521      1.02872        0.754      0.30288      0.01476     -0.09048 
+ 1509000   -3383.4321    597.57663   -3981.0087    725.98362    14757.085   -19472.193    275.37716   -577.59991   0.99973813       0.7545      0.30324      0.01473     -0.09054 
+ 1510000   -3380.5965    634.92525   -4015.5217    740.91036    14711.801    -19471.83    292.58827   -712.86254   0.98084493        0.755       0.3036       0.0147      -0.0906 
+ 1511000   -3364.6189    640.50644   -4005.1254    691.55495    14765.335   -19466.971    295.16022   -1248.5369    1.0032136       0.7555      0.30396      0.01467     -0.09066 
+ 1512000    -3390.343    633.79643   -4024.1394    775.56871    14668.921   -19472.851    292.06809    347.61142   0.99571091        0.756      0.30432      0.01464     -0.09072 
+ 1513000   -3395.8108    632.36424    -4028.175     808.0952    14627.606   -19469.573     291.4081    108.64484   0.98284192       0.7565      0.30468      0.01461     -0.09078 
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+ 1602000   -3402.2786    631.28283   -4033.5614    752.06033    14675.591   -19470.111    290.90976   -129.10579    1.0093422        0.801      0.33672      0.01194     -0.09612 
+ 1603000   -3323.7252    678.50374   -4002.2289     794.2048      14671.4   -19471.414    312.67026    926.33053    1.0100464       0.8015      0.33708      0.01191     -0.09618 
+ 1604000   -3362.8748    641.77804   -4004.6528    780.85666    14679.978   -19472.234     295.7462     267.6635    1.0091206        0.802      0.33744      0.01188     -0.09624 
+ 1605000    -3370.822    614.89888   -3985.7209    743.72458    14732.872   -19470.644    283.35966   -625.56753    0.9776103       0.8025       0.3378      0.01185      -0.0963 
+ 1606000    -3400.879    668.38607   -4069.2651    764.09672    14631.806    -19470.12     308.0078   -206.13909   0.99723099        0.803      0.33816      0.01182     -0.09636 
+ 1607000   -3389.6687    642.21549   -4031.8842    833.36146    14597.683   -19470.415    295.94779    918.34216    1.0005734       0.8035      0.33852      0.01179     -0.09642 
+ 1608000   -3342.3598    663.56707   -4005.9269    753.95472    14707.532   -19471.407    305.78709   -370.42244   0.98419081        0.804      0.33888      0.01176     -0.09648 
+ 1609000   -3389.5395    637.81478   -4027.3543    792.43153     14648.55   -19472.959    293.91983     1076.418    1.0139105       0.8045      0.33924      0.01173     -0.09654 
+ 1610000   -3371.6072    658.72007   -4030.3272    799.89572    14634.882    -19473.21    303.55348    725.54343    1.0079471        0.805       0.3396       0.0117      -0.0966 
+ 1611000   -3380.7244    647.86891   -4028.5933    725.78529    14708.494   -19470.446    298.55301   -1003.2936    0.9845862       0.8055      0.33996      0.01167     -0.09666 
+ 1612000   -3406.0183    650.58442   -4056.6027    807.19337    14600.101   -19469.152    299.80438    702.85379     1.002844        0.806      0.34032      0.01164     -0.09672 
+ 1613000   -3343.3513    657.73045   -4001.0818    694.22708    14774.011   -19473.502    303.09744   -1635.0562   0.98168256       0.8065      0.34068      0.01161     -0.09678 
+ 1614000   -3380.3987     645.7294   -4026.1281    762.34876    14674.879   -19471.279    297.56708   -347.89859    0.9844639        0.807      0.34104      0.01158     -0.09684 
+ 1615000   -3353.4043     648.8325   -4002.2368     755.7892    14704.302   -19470.781    298.99706    72.808798   0.98734161       0.8075       0.3414      0.01155      -0.0969 
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+ 1618000   -3379.4827    648.79831    -4028.281    735.09751    14702.504   -19473.285     298.9813   -118.03773     1.019363        0.809      0.34248      0.01146     -0.09708 
+ 1619000   -3364.4016    647.81518   -4012.2168    736.16656    14717.986   -19471.935    298.52825   -611.49974    1.0109621       0.8095      0.34284      0.01143     -0.09714 
+ 1620000   -3314.3084    647.34959    -3961.658    780.03842     14724.35   -19473.589     298.3137    710.00923    1.0107453         0.81       0.3432       0.0114      -0.0972 
+ 1621000   -3322.1558    684.19885   -4006.3546    764.58881    14690.764   -19469.458    315.29469    316.46484   0.99999891       0.8105      0.34356      0.01137     -0.09726 
+ 1622000   -3345.7031    644.96757   -3990.6707    754.49189    14720.075   -19471.276    297.21601   -210.37201   0.99809171        0.811      0.34392      0.01134     -0.09732 
+ 1623000   -3416.0565    648.89753    -4064.954    828.70238    14576.063   -19473.903    299.02702    774.96772   0.99880881       0.8115      0.34428      0.01131     -0.09738 
+ 1624000   -3327.9968    686.66637   -4014.6632    723.33519    14727.884   -19471.187    316.43178   -599.93662   0.99319956        0.812      0.34464      0.01128     -0.09744 
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+ 1626000   -3316.2332    694.81058   -4011.0438    740.12892    14715.015   -19473.217    320.18482   -793.65845    1.0041478        0.813      0.34536      0.01122     -0.09756 
+ 1627000   -3381.8861    650.64869   -4032.5348    752.83279    14678.139   -19469.042      299.834    343.09619    1.0331319       0.8135      0.34572      0.01119     -0.09762 
+ 1628000   -3379.4212    637.19492   -4016.6161    750.38212    14695.135   -19468.967    293.63419   -154.80029    1.0045059        0.814      0.34608      0.01116     -0.09768 
+ 1629000   -3487.7735    620.84018   -4108.6136    779.52172    14577.433   -19472.634    286.09755   -581.00729    1.0162852       0.8145      0.34644      0.01113     -0.09774 
+ 1630000    -3353.118    661.67985   -4014.7979    766.45193    14682.933   -19471.693    304.91741    362.24672   0.99823626        0.815       0.3468       0.0111      -0.0978 
+ 1631000   -3351.6709    642.47124   -3994.1421    749.68535    14719.977   -19471.009    296.06564   -41.339317   0.99173869       0.8155      0.34716      0.01107     -0.09786 
+ 1632000   -3355.3829      649.045   -4004.4279     797.3124     14663.36   -19472.358    299.09498    201.59272   0.99109289        0.816      0.34752      0.01104     -0.09792 
+ 1633000    -3438.874    620.63922   -4059.5132    758.94535    14647.738   -19472.558    286.00494   -621.19134   0.99738604       0.8165      0.34788      0.01101     -0.09798 
+ 1634000   -3418.6275     655.0979   -4073.7254    750.76572      14639.9   -19473.333     301.8843   -547.92941   0.99945516        0.817      0.34824      0.01098     -0.09804 
+ 1635000   -3382.4482    678.62249   -4061.0707    779.80002    14625.913   -19473.675    312.72497    274.45055    1.0274555       0.8175       0.3486      0.01095      -0.0981 
+ 1636000   -3462.6724    645.70939   -4108.3817    806.13561    14552.382    -19472.45    297.55786    459.30455    1.0253127        0.818      0.34896      0.01092     -0.09816 
+ 1637000   -3380.7926    661.15328   -4041.9458    753.86441    14667.496   -19471.979    304.67476    -258.9754    1.0005183       0.8185      0.34932      0.01089     -0.09822 
+ 1638000   -3392.1427    699.72343   -4091.8661    825.38867    14547.222   -19472.039    322.44878    874.15889    1.0185666        0.819      0.34968      0.01086     -0.09828 
+ 1639000    -3379.398    624.94253   -4004.3405    756.43977    14703.525   -19471.901      287.988   -549.04185    1.0024185       0.8195      0.35004      0.01083     -0.09834 
+ 1640000   -3337.0443    672.43772    -4009.482    703.79263    14749.063   -19469.783    309.87489   -866.93789    1.0202898         0.82       0.3504       0.0108      -0.0984 
+ 1641000   -3338.5776    648.48984   -3987.0675    701.04073    14778.371   -19473.531    298.83915   -872.60099   0.99489848       0.8205      0.35076      0.01077     -0.09846 
+ 1642000   -3309.5273     668.1646   -3977.6919    770.40982    14713.586   -19470.369    307.90574   -200.65303   0.99053244        0.821      0.35112      0.01074     -0.09852 
+ 1643000   -3390.0339    670.13963   -4060.1735    751.80948    14656.295   -19472.606    308.81588   -145.94793    1.0189081       0.8215      0.35148      0.01071     -0.09858 
+ 1644000   -3362.4568    643.19083   -4005.6476    785.59948     14677.33   -19475.131    296.39724    517.66619   0.99254276        0.822      0.35184      0.01068     -0.09864 
+ 1645000   -3329.5518    628.79064   -3958.3425    672.49542    14832.228   -19469.484     289.7613   -1827.4243   0.99241414       0.8225       0.3522      0.01065      -0.0987 
+ 1646000   -3384.3421    638.38667   -4022.7288    726.20558    14718.377    -19472.91    294.18338   -1212.4372    0.9883871        0.823      0.35256      0.01062     -0.09876 
+ 1647000   -3378.8254    658.89083   -4037.7162    792.30405    14633.829   -19469.165    303.63217    367.48864   0.98695417       0.8235      0.35292      0.01059     -0.09882 
+ 1648000    -3404.278    636.64443   -4040.9224    800.99155    14623.719   -19471.112    293.38051    409.47195    1.0040881        0.824      0.35328      0.01056     -0.09888 
+ 1649000   -3350.0443    678.21603   -4028.2603    740.15255    14699.925   -19472.923    312.53767   -397.06843    1.0175268       0.8245      0.35364      0.01053     -0.09894 
+ 1650000   -3374.1938    639.29502   -4013.4888    687.43266    14760.797   -19469.955    294.60197   -1373.0907   0.99039072        0.825        0.354       0.0105       -0.099 
+ 1651000   -3378.1707     651.7128   -4029.8835     740.6354     14696.55   -19471.621    300.32437     -987.819   0.97038044       0.8255      0.35436      0.01047     -0.09906 
+ 1652000    -3425.519    642.04872   -4067.5677    825.61339    14572.838    -19471.28    295.87093    485.08228    1.0041722        0.826      0.35472      0.01044     -0.09912 
+ 1653000   -3377.5964    615.91482   -3993.5112    765.63942    14702.503   -19468.737    283.82783    833.11079    1.0177096       0.8265      0.35508      0.01041     -0.09918 
+ 1654000   -3384.2794    649.58992   -4033.8693    796.83626    14635.327   -19470.654    299.34609    1118.1051    1.0175581        0.827      0.35544      0.01038     -0.09924 
+ 1655000   -3392.8023    672.07633   -4064.8786    812.02889    14590.815   -19474.534    309.70835    485.53722    1.0130697       0.8275       0.3558      0.01035      -0.0993 
+ 1656000   -3323.6819    695.17201   -4018.8539    775.85304    14671.443   -19471.807    320.35138     619.0001    1.0105924        0.828      0.35616      0.01032     -0.09936 
+ 1657000   -3369.8333     663.5087    -4033.342    794.88786    14638.621   -19471.964    305.76019    880.50447    1.0098794       0.8285      0.35652      0.01029     -0.09942 
+ 1658000   -3399.9355    645.81368   -4045.7492      727.791    14692.787   -19471.907    297.60592   -866.23352    1.0207745        0.829      0.35688      0.01026     -0.09948 
+ 1659000   -3388.2681    634.71329   -4022.9814    763.72498    14680.689   -19472.596     292.4906    597.84605    1.0376615       0.8295      0.35724      0.01023     -0.09954 
+ 1660000     -3348.42    683.16031   -4031.5803     737.8963    14699.824   -19471.355    314.81611   -206.97746    1.0070515         0.83       0.3576       0.0102      -0.0996 
+ 1661000   -3375.5833    667.24457   -4042.8279    715.08577    14707.223   -19472.059    307.48177   -1029.0564    1.0337951       0.8305      0.35796      0.01017     -0.09966 
+ 1662000   -3374.0314     625.0122   -3999.0436    709.26291    14760.963   -19473.013    288.02011   -777.62712    1.0067938        0.831      0.35832      0.01014     -0.09972 
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+ 1664000   -3356.8887      658.927   -4015.8157    733.41861    14718.644   -19471.559    303.64884   -943.90299    1.0004666        0.832      0.35904      0.01008     -0.09984 
+ 1665000   -3380.6023    628.32287   -4008.9252    757.33326    14696.728   -19469.256    289.54574   -92.763788   0.99174603       0.8325       0.3594      0.01005      -0.0999 
+ 1666000   -3347.3992    664.84673   -4012.2459       742.44    14707.419   -19467.054    306.37678    239.35475    1.0160991        0.833      0.35976      0.01002     -0.09996 
+ 1667000   -3349.5159    660.19738   -4009.7133    804.37519    14650.669   -19471.932    304.23426    582.42643    1.0042453       0.8335      0.36012      0.00999     -0.10002 
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+ 1670000   -3383.4048    659.63417    -4043.039     747.6116    14671.747    -19471.79    303.97472   -722.39609    1.0033829        0.835       0.3612       0.0099      -0.1002 
+ 1671000   -3295.5591    657.75263   -3953.3117    704.94968    14808.563   -19471.029    303.10766   -603.03847    1.0104115       0.8355      0.36156      0.00987     -0.10026 
+ 1672000   -3329.4627    696.51696   -4025.9797    697.97629    14738.043   -19470.035    320.97116   -1133.6386    0.9930373        0.836      0.36192      0.00984     -0.10032 
+ 1673000   -3337.2424    658.97035   -3996.2127    780.41869    14685.153   -19470.872    303.66882    823.00439    1.0150532       0.8365      0.36228      0.00981     -0.10038 
+ 1674000   -3330.7439    671.29527   -4002.0392      780.333    14679.417   -19466.753    309.34842    507.78277     1.005472        0.837      0.36264      0.00978     -0.10044 
+ 1675000   -3334.8767    667.23855   -4002.1152    783.33431    14677.444   -19471.368    307.47899    1163.0979    1.0213658       0.8375        0.363      0.00975      -0.1005 
+ 1676000   -3391.0922     647.8186   -4038.9108    754.15205    14675.533   -19472.731    298.52983   -227.19522    1.0085675        0.838      0.36336      0.00972     -0.10056 
+ 1677000   -3340.6517    675.33933    -4015.991    776.81135    14670.188   -19470.792    311.21202   -401.65938   0.97787763       0.8385      0.36372      0.00969     -0.10062 
+ 1678000   -3379.2944    652.25875   -4031.5532      727.068    14707.593   -19471.605    300.57596   -369.40074    1.0133522        0.839      0.36408      0.00966     -0.10068 
+ 1679000   -3347.3524    663.15752   -4010.5099    788.23364    14665.149   -19470.454    305.59836     772.1131    1.0150087       0.8395      0.36444      0.00963     -0.10074 
+ 1680000   -3423.8918     599.3818   -4023.2736    746.70464    14695.554   -19471.587    276.20903   -540.13426    1.0017304         0.84       0.3648       0.0096      -0.1008 
+ 1681000   -3404.8613    642.55312   -4047.4144     802.1989    14615.821   -19472.683    296.10337    770.99089    1.0193945       0.8405      0.36516      0.00957     -0.10086 
+ 1682000    -3312.685    689.18428   -4001.8693    745.29425    14722.906   -19475.099     317.5921    189.57651    1.0196902        0.841      0.36552      0.00954     -0.10092 
+ 1683000   -3411.0544     636.0188   -4047.0732    720.50405    14697.297   -19472.949    293.09221    -1214.793    1.0077039       0.8415      0.36588      0.00951     -0.10098 
+ 1684000   -3313.4085     653.8262   -3967.2347    728.01049    14768.937   -19468.679    301.29827   -477.81875   0.97882657        0.842      0.36624      0.00948     -0.10104 
+ 1685000   -3303.4194    653.90171   -3957.3212    662.95358    14842.285   -19471.361    301.33307   -1296.3512   0.99257292       0.8425       0.3666      0.00945      -0.1011 
+ 1686000   -3312.5566    687.97515   -4000.5318    813.55478    14650.927   -19470.973     317.0349    1048.7191    1.0055201        0.843      0.36696      0.00942     -0.10116 
+ 1687000   -3387.6719    658.88975   -4046.5616    789.48311     14629.26   -19471.254    303.63167    305.70978    1.0076355       0.8435      0.36732      0.00939     -0.10122 
+ 1688000   -3405.9347    652.65258   -4058.5872    791.05437    14614.666   -19471.853    300.75744    680.98464    1.0080655        0.844      0.36768      0.00936     -0.10128 
+ 1689000   -3314.3938    682.05345   -3996.4472    743.22871    14727.633   -19472.817    314.30604   -228.73506    1.0154232       0.8445      0.36804      0.00933     -0.10134 
+ 1690000   -3361.4788    639.34183   -4000.8206    720.83261    14743.584   -19472.311    294.62354   -677.22022    1.0070706        0.845       0.3684       0.0093      -0.1014 
+ 1691000   -3378.1129    639.87167   -4017.9846    757.63157    14686.799   -19468.825     294.8677    238.37206    1.0109339       0.8455      0.36876      0.00927     -0.10146 
+ 1692000    -3333.119     651.0006   -3984.1196    775.10371    14707.783   -19472.293    299.99617    614.01204    0.9972976        0.846      0.36912      0.00924     -0.10152 
+ 1693000   -3384.5217    631.07706   -4015.5988    814.11703    14636.096   -19471.517    290.81494    1372.2933    1.0264261       0.8465      0.36948      0.00921     -0.10158 
+ 1694000   -3396.5679    636.76504   -4033.3329    739.30549    14692.737   -19471.539    293.43609   -405.08941   0.99515158        0.847      0.36984      0.00918     -0.10164 
+ 1695000   -3392.4576    615.27028   -4007.7279    775.70309    14681.458   -19472.275    283.53081    332.18147    1.0103373       0.8475       0.3702      0.00915      -0.1017 
+ 1696000   -3360.8232    640.36783    -4001.191    755.47082    14710.334   -19474.262    295.09634   -189.44021    1.0051158        0.848      0.37056      0.00912     -0.10176 
+ 1697000   -3374.5413     631.4363   -4005.9776    741.62076    14716.803   -19472.539    290.98049   -64.637489     1.009134       0.8485      0.37092      0.00909     -0.10182 
+ 1698000   -3399.0388    642.84944   -4041.8882    743.52907    14681.092   -19470.132    296.23992   -551.12447   0.99796374        0.849      0.37128      0.00906     -0.10188 
+ 1699000   -3359.2041    650.24465   -4009.4488    758.03082    14695.421    -19470.99    299.64781   -310.88839    1.0086741       0.8495      0.37164      0.00903     -0.10194 
+ 1700000   -3373.8248    634.83671   -4008.6615    790.99607    14667.595   -19472.432    292.54747    1138.1292    1.0143224         0.85        0.372        0.009       -0.102 
+ 1701000   -3401.0431    658.87276   -4059.9159    821.86893    14585.624   -19475.149    303.62384    1384.0234    1.0195479       0.8505      0.37236      0.00897     -0.10206 
+ 1702000     -3355.31    641.98775   -3997.2978    724.46631    14744.845   -19472.205    295.84284   -471.00106    1.0131044        0.851      0.37272      0.00894     -0.10212 
+ 1703000   -3381.6027    619.29157   -4000.8942     713.1705    14753.828   -19474.705    285.38391   -591.08538    1.0368052       0.8515      0.37308      0.00891     -0.10218 
+ 1704000   -3383.5042    640.94411   -4024.4483    782.00537    14663.811   -19476.268     295.3619    1229.4658    1.0434438        0.852      0.37344      0.00888     -0.10224 
+ 1705000   -3396.9429     627.9319   -4024.8748    729.36476    14712.266   -19474.581    289.36558   -1157.6571     1.007136       0.8525       0.3738      0.00885      -0.1023 
+ 1706000   -3343.8537    680.91987   -4024.7736    813.76146    14631.669   -19474.345    313.78366     1702.658    1.0337083        0.853      0.37416      0.00882     -0.10236 
+ 1707000   -3361.9897    648.77715   -4010.7668    745.78094     14709.47   -19473.065    298.97155   -32.898319     1.004399       0.8535      0.37452      0.00879     -0.10242 
+ 1708000   -3362.3259    666.89817   -4029.2241    705.48189    14733.784   -19473.934    307.32214   -1308.2776    1.0177282        0.854      0.37488      0.00876     -0.10248 
+ 1709000   -3410.3504     652.5091   -4062.8595    730.23972    14676.259   -19477.155    300.69132   -637.15993    1.0105354       0.8545      0.37524      0.00873     -0.10254 
+ 1710000   -3482.6011     607.2357   -4089.8368    770.81875    14608.237   -19474.859    279.82829   -397.20908   0.99783236        0.855       0.3756       0.0087      -0.1026 
+ 1711000   -3332.4417    659.05794   -3991.4997    744.84567    14730.477   -19474.355    303.70918    113.45475    1.0108458       0.8555      0.37596      0.00867     -0.10266 
+ 1712000   -3369.6157    657.97456   -4027.5902    800.55087    14637.249   -19472.696    303.20993    911.43922    1.0296867        0.856      0.37632      0.00864     -0.10272 
+ 1713000   -3409.6489     624.4331    -4034.082    826.07018    14603.426   -19472.826    287.75325    1252.3933    1.0155666       0.8565      0.37668      0.00861     -0.10278 
+ 1714000   -3334.4805    673.07085   -4007.5514    767.00697    14692.148   -19472.471    310.16665    296.54161    1.0064749        0.857      0.37704      0.00858     -0.10284 
+ 1715000   -3380.0635    630.95209   -4011.0156    749.86817     14706.81   -19474.372    290.75735   -214.92326    1.0164974       0.8575       0.3774      0.00855      -0.1029 
+ 1716000   -3410.5473     640.0776   -4050.6249    759.12371    14658.756   -19473.492     294.9626   -587.83385   0.96750925        0.858      0.37776      0.00852     -0.10296 
+ 1717000   -3399.3653    644.30106   -4043.6664    775.77353    14649.267   -19475.621    296.90886    212.14222   0.98725749       0.8585      0.37812      0.00849     -0.10302 
+ 1718000   -3314.9954    690.40936   -4005.4047    769.20343    14691.935    -19472.58    318.15664    198.87319     1.005788        0.859      0.37848      0.00846     -0.10308 
+ 1719000   -3383.9981     656.3123   -4040.3104    806.66567    14618.167   -19473.059    302.44392    794.30664    1.0197158       0.8595      0.37884      0.00843     -0.10314 
+ 1720000    -3340.085     668.2185   -4008.3035    790.53636    14666.173   -19473.999    307.93057    834.89064    1.0008415         0.86       0.3792       0.0084      -0.1032 
+ 1721000   -3393.9064     620.5638   -4014.4702    768.01896    14681.228   -19472.447    285.97019   -177.36896    1.0114929       0.8605      0.37956      0.00837     -0.10326 
+ 1722000   -3365.2371    653.86439   -4019.1015    781.73887    14668.521   -19474.025    301.31587    381.32904    1.0116383        0.861      0.37992      0.00834     -0.10332 
+ 1723000   -3368.7567    638.73268   -4007.4894    746.25124    14708.291   -19471.671    294.34283   -700.19318   0.97167236       0.8615      0.38028      0.00831     -0.10338 
+ 1724000   -3346.2307    660.51937     -4006.75    768.00826    14695.095   -19474.815    304.38264    4.5660612   0.99283066        0.862      0.38064      0.00828     -0.10344 
+ 1725000    -3431.461    658.27879   -4089.7398    765.90036     14610.89   -19473.295    303.35013   -872.31944   0.98176761       0.8625        0.381      0.00825      -0.1035 
+ 1726000   -3349.5167    682.76695   -4032.2836    778.73357    14657.729   -19474.984    314.63484    341.25457   0.99461727        0.863      0.38136      0.00822     -0.10356 
+ 1727000   -3363.8771    676.69157   -4040.5686    748.13966    14675.357   -19472.208    311.83516   -599.46696    1.0010406       0.8635      0.38172      0.00819     -0.10362 
+ 1728000   -3362.2847    631.47617   -3993.7609    741.45757    14731.123   -19471.219    290.99886   -234.81597      1.00397        0.864      0.38208      0.00816     -0.10368 
+ 1729000   -3395.6163    622.36688   -4017.9832    736.04017    14711.767   -19473.758    286.80108   -334.48494   0.99974171       0.8645      0.38244      0.00813     -0.10374 
+ 1730000   -3346.9398    654.94465   -4001.8845    824.03316    14642.567   -19474.704    301.81368    1184.6968   0.98894162        0.865       0.3828       0.0081      -0.1038 
+ 1731000   -3436.3494    635.88233   -4072.2318    776.66617    14617.085   -19473.822    293.02932    132.06573    1.0151466       0.8655      0.38316      0.00807     -0.10386 
+ 1732000   -3430.1901     647.1554   -4077.3455    756.26001    14630.392   -19472.051    298.22421   -137.58093     1.019148        0.866      0.38352      0.00804     -0.10392 
+ 1733000   -3369.2031    645.91668   -4015.1198    781.91201    14669.696   -19474.259    297.65338    247.49579    1.0078828       0.8665      0.38388      0.00801     -0.10398 
+ 1734000   -3362.7129    657.68228   -4020.3952    774.37967    14673.676   -19475.608    303.07524   -150.73389     0.997062        0.867      0.38424      0.00798     -0.10404 
+ 1735000   -3376.9344    661.81789   -4038.7523    758.11286    14670.652   -19473.997    304.98103   -494.99748   0.98431967       0.8675       0.3846      0.00795      -0.1041 
+ 1736000   -3418.0035    646.64664   -4064.6502    800.79498    14601.751   -19473.149    297.98976    342.06089    1.0164109        0.868      0.38496      0.00792     -0.10416 
+ 1737000   -3403.8051    640.48465   -4044.2897    747.87713    14675.237   -19474.655    295.15018   -507.34843    1.0116628       0.8685      0.38532      0.00789     -0.10422 
+ 1738000   -3344.5454    653.17292   -3997.7183    759.57443    14709.068   -19473.695    300.99722    565.80729    1.0090944        0.869      0.38568      0.00786     -0.10428 
+ 1739000   -3372.0569     680.5168   -4052.5737    747.38686    14669.798   -19474.994    313.59792   -100.79847     1.019333       0.8695      0.38604      0.00783     -0.10434 
+ 1740000   -3379.6919    653.12801   -4032.8199    807.82448    14624.818   -19473.537    300.97653    1019.6846    1.0279669         0.87       0.3864       0.0078      -0.1044 
+ 1741000   -3354.2328    651.57026   -4005.8031    796.78521    14664.683   -19475.011    300.25868    845.96396   0.99402368       0.8705      0.38676      0.00777     -0.10446 
+ 1742000   -3289.5084    663.22279   -3952.7312    696.50311    14812.182   -19469.015    305.62844   -466.69613    1.0114891        0.871      0.38712      0.00774     -0.10452 
+ 1743000   -3343.1557    622.04052   -3965.1962    695.53958    14800.855   -19471.802    286.65069   -1525.2306   0.97952531       0.8715      0.38748      0.00771     -0.10458 
+ 1744000   -3411.7338     612.8195   -4024.5533    848.07754    14598.676   -19475.689    282.40143    1265.1593   0.99183502        0.872      0.38784      0.00768     -0.10464 
+ 1745000   -3360.4814    633.66927   -3994.1507     743.9474    14724.504   -19470.146    292.00949   -199.47012    0.9880014       0.8725       0.3882      0.00765      -0.1047 
+ 1746000   -3382.7251    647.66299   -4030.3881    786.91949    14646.726   -19474.068    298.45812    60.629454    0.9973969        0.873      0.38856      0.00762     -0.10476 
+ 1747000   -3330.3991    659.98266   -3990.3817    711.11871    14760.922   -19471.663    304.13531   -568.80148    1.0079155       0.8735      0.38892      0.00759     -0.10482 
+ 1748000   -3336.1929    656.43909    -3992.632    750.06556     14724.02   -19473.541    302.50235    122.43651    1.0037942        0.874      0.38928      0.00756     -0.10488 
+ 1749000   -3386.2425    683.00436   -4069.2469    812.88392    14583.065   -19472.916    314.74424    489.61379    1.0117831       0.8745      0.38964      0.00753     -0.10494 
+ 1750000   -3381.8158    665.05667   -4046.8725    746.03138    14673.556   -19474.238    306.47353   -835.89283    1.0008223        0.875         0.39       0.0075       -0.105 
+ 1751000   -3390.3374    638.79079   -4029.1282     769.6053    14666.451   -19473.526     294.3696    767.87807    1.0211927       0.8755      0.39036      0.00747     -0.10506 
+ 1752000   -3347.6943    671.01624   -4018.7105    803.67943    14642.955   -19470.058    309.21984    1360.3754    1.0320772        0.876      0.39072      0.00744     -0.10512 
+ 1753000   -3351.8376    645.52119   -3997.3588    715.22825     14754.08   -19474.239    297.47113    -1047.379    1.0178902       0.8765      0.39108      0.00741     -0.10518 
+ 1754000   -3389.7068    686.16289   -4075.8697    797.58448    14593.258   -19473.824    316.19977     961.8866    1.0250892        0.877      0.39144      0.00738     -0.10524 
+ 1755000   -3438.2345     618.0496   -4056.2841    786.10588    14623.078   -19474.768    284.81158    675.80584    1.0162398       0.8775       0.3918      0.00735      -0.1053 
+ 1756000   -3358.8151    667.48186   -4026.2969    792.98206    14643.163   -19473.103    307.59111    615.43295    1.0168781        0.878      0.39216      0.00732     -0.10536 
+ 1757000   -3401.6094    623.67257    -4025.282    775.03585    14667.977   -19476.019    287.40278    75.613362    1.0159628       0.8785      0.39252      0.00729     -0.10542 
+ 1758000   -3399.1116    655.00731    -4054.119    795.55234    14617.371   -19474.433    301.84255    1006.4206    1.0124886        0.879      0.39288      0.00726     -0.10548 
+ 1759000   -3369.0182    678.04834   -4047.0665    791.99763    14627.262   -19474.039    312.46039   -107.41332    1.0122485       0.8795      0.39324      0.00723     -0.10554 
+ 1760000   -3414.1297    637.55986   -4051.6896    803.29781    14611.404   -19473.898    293.80236    866.04536     1.014433         0.88       0.3936       0.0072      -0.1056 
+ 1761000   -3319.2715    647.36951   -3966.6411    770.47089    14725.613   -19472.669    298.32288    866.87519    1.0064267       0.8805      0.39396      0.00717     -0.10566 
+ 1762000   -3398.5152    584.46647   -3982.9816    695.74016    14781.663   -19472.839     269.3357   -1414.6365    1.0264891        0.881      0.39432      0.00714     -0.10572 
+ 1763000    -3349.916    655.82036   -4005.7363    746.28923     14715.39   -19473.273    302.21723   -522.56444   0.99413382       0.8815      0.39468      0.00711     -0.10578 
+ 1764000   -3372.3655    623.32785   -3995.6933    752.40286    14712.889   -19469.946    287.24393    297.42713    1.0168285        0.882      0.39504      0.00708     -0.10584 
+ 1765000   -3365.8255    625.22681   -3991.0523    769.73355    14700.314   -19471.671    288.11901    274.96855   0.99717039       0.8825       0.3954      0.00705      -0.1059 
+ 1766000   -3455.2775    635.55955    -4090.837    714.10771    14661.546   -19475.337    292.88057   -1689.1304     1.006746        0.883      0.39576      0.00702     -0.10596 
+ 1767000   -3381.2718     657.6297   -4038.9015    839.64778     14587.73   -19475.566    303.05101    2156.1511    1.0170153       0.8835      0.39612      0.00699     -0.10602 
+ 1768000   -3403.1014    637.73818   -4040.8396    744.05207    14678.983   -19474.741    293.88454   -733.82559     1.017605        0.884      0.39648      0.00696     -0.10608 
+ 1769000   -3367.1302     634.5835   -4001.7137     737.0073    14727.099   -19471.615    292.43079   -551.04582    1.0000952       0.8845      0.39684      0.00693     -0.10614 
+ 1770000   -3376.6887    621.61956   -3998.3082    738.01812    14731.013   -19474.568    286.45671   -305.22446    0.9972007        0.885       0.3972       0.0069      -0.1062 
+ 1771000   -3387.1085    646.01179   -4033.1202    743.74311    14684.898   -19471.626    297.69721   -264.62306    1.0182772       0.8855      0.39756      0.00687     -0.10626 
+ 1772000   -3379.9072    650.38505   -4030.2922    810.78653    14622.816   -19469.779    299.71251    373.40455   0.98755923        0.886      0.39792      0.00684     -0.10632 
+ 1773000   -3416.0486    646.69532   -4062.7439     787.7837    14616.278   -19474.696     298.0122    75.043459   0.99407378       0.8865      0.39828      0.00681     -0.10638 
+ 1774000   -3378.0595    659.42182   -4037.4813    790.46557     14641.05   -19475.064    303.87686    435.46802   0.99444512        0.887      0.39864      0.00678     -0.10644 
+ 1775000     -3369.59    663.93132   -4033.5213    753.34558    14680.176    -19474.34    305.95494    -384.8454    1.0243115       0.8875        0.399      0.00675      -0.1065 
+ 1776000   -3416.4269    622.81839   -4039.2453    727.54924    14700.109   -19474.336    287.00915   -974.11981   0.99051665        0.888      0.39936      0.00672     -0.10656 
+ 1777000   -3420.2931    585.94972   -4006.2428    758.16654    14700.259   -19473.177    270.01922    80.690611   0.98805435       0.8885      0.39972      0.00669     -0.10662 
+ 1778000    -3380.773    639.13221   -4019.9052    832.64461    14614.819   -19475.935    294.52694    1362.0376    1.0145225        0.889      0.40008      0.00666     -0.10668 
+ 1779000   -3361.8037    661.77166   -4023.5754    745.82773    14698.086   -19472.479    304.95972   -1003.1038   0.97886257       0.8895      0.40044      0.00663     -0.10674 
+ 1780000   -3378.6527    652.89527   -4031.5479    799.41731    14632.144   -19474.456    300.86928    851.07048   0.99408785         0.89       0.4008       0.0066      -0.1068 
+ 1781000   -3390.0118    648.30973   -4038.3216     736.0349    14697.008   -19476.608    298.75615   -1409.3041   0.98019324       0.8905      0.40116      0.00657     -0.10686 
+ 1782000   -3395.2254    658.22279   -4053.4482    796.20375    14616.005   -19472.382    303.32432    416.75901    1.0095263        0.891      0.40152      0.00654     -0.10692 
+ 1783000   -3372.4824    664.71164    -4037.194     797.6699    14627.134   -19471.779    306.31454    1190.6808    1.0109013       0.8915      0.40188      0.00651     -0.10698 
+ 1784000   -3371.2168    657.78709   -4029.0039       705.47    14734.527   -19476.841    303.12354   -1221.6366    1.0020688        0.892      0.40224      0.00648     -0.10704 
+ 1785000   -3378.1234    620.54258    -3998.666    768.58758    14699.216   -19474.942    285.96041     296.2748    1.0112118       0.8925       0.4026      0.00645      -0.1071 
+ 1786000   -3373.7546    648.76361   -4022.5182     767.6636    14675.883   -19473.847    298.96531    78.419332   0.99135567        0.893      0.40296      0.00642     -0.10716 
+ 1787000   -3406.8223    633.79357   -4040.6159    846.98082    14578.854   -19473.933    292.06677    1914.9256    1.0212534       0.8935      0.40332      0.00639     -0.10722 
+ 1788000   -3345.3829    644.85711     -3990.24    736.96096    14733.577   -19470.491    297.16511   -860.46564   0.99756115        0.894      0.40368      0.00636     -0.10728 
+ 1789000    -3374.896    675.24424   -4050.1403    794.63505    14618.349   -19471.638     311.1682    201.31755    1.0025466       0.8945      0.40404      0.00633     -0.10734 
+ 1790000   -3308.4773    694.46127   -4002.9385    732.67949    14727.432   -19472.364    320.02385    150.94536    1.0187815        0.895       0.4044       0.0063      -0.1074 
+ 1791000   -3370.1089    644.67448   -4014.7834    767.76209        14681   -19471.787    297.08095   -205.63812    1.0052895       0.8955      0.40476      0.00627     -0.10746 
+ 1792000   -3357.6795    610.01959   -3967.6991    754.97882    14743.063   -19472.433    281.11117    -99.40317   0.99659786        0.896      0.40512      0.00624     -0.10752 
+ 1793000   -3368.6882    662.29494   -4030.9831     767.6791    14666.692   -19474.319    305.20086    423.35406    1.0029337       0.8965      0.40548      0.00621     -0.10758 
+ 1794000   -3383.1733    639.24753   -4022.4208     762.9097    14678.708   -19471.176    294.58008   -628.41498   0.97306282        0.897      0.40584      0.00618     -0.10764 
+ 1795000   -3401.0603    624.90667   -4025.9669    825.20277    14613.421   -19475.286    287.97148    670.20945   0.98719066       0.8975       0.4062      0.00615      -0.1077 
+ 1796000   -3353.1171    633.65561   -3986.7727    732.79285    14743.758   -19472.842     292.0032   -254.45965   0.99150444        0.898      0.40656      0.00612     -0.10776 
+ 1797000   -3361.8256    666.75638    -4028.582    792.90078    14648.397   -19474.387     307.2568    619.77997   0.99509049       0.8985      0.40692      0.00609     -0.10782 
+ 1798000   -3355.6778    671.51452   -4027.1923    826.97605    14610.596   -19473.572    309.44946    731.77728   0.99708062        0.899      0.40728      0.00606     -0.10788 
+ 1799000   -3404.2869     643.5335   -4047.8204    731.54529    14684.783   -19472.483    296.55516   -359.18809    1.0101334       0.8995      0.40764      0.00603     -0.10794 
+ 1800000   -3335.3302    667.42984   -4002.7601    742.51155    14717.957   -19472.444    307.56714   -165.01759   0.99600765          0.9        0.408        0.006       -0.108 
+ 1801000   -3342.4389    665.98507    -4008.424    824.67636    14633.381   -19474.441    306.90136    1095.0414    1.0034664       0.9005      0.40836      0.00597     -0.10806 
+ 1802000   -3397.4041    646.97569   -4044.3798    797.02747    14628.088   -19476.595     298.1414    709.41789    1.0054009        0.901      0.40872      0.00594     -0.10812 
+ 1803000   -3336.6698    692.56773   -4029.2375    747.71086    14691.188   -19471.564    319.15127   -113.42735    1.0210714       0.9015      0.40908      0.00591     -0.10818 
+ 1804000   -3357.8288    671.00436   -4028.8331    759.22056    14676.434   -19473.608    309.21437   -471.57063    1.0015115        0.902      0.40944      0.00588     -0.10824 
+ 1805000   -3385.0171    642.19551   -4027.2127    793.22082    14644.096    -19473.34    295.93858    904.77574   0.99683723       0.9025       0.4098      0.00585      -0.1083 
+ 1806000   -3383.0698    653.98272   -4037.0525    801.53623    14630.378   -19475.679     301.3704    825.90214    1.0228912        0.903      0.41016      0.00582     -0.10836 
+ 1807000   -3388.1824    639.92164    -4028.104     712.2394     14732.73   -19477.585    294.89073   -1358.0207    0.9965272       0.9035      0.41052      0.00579     -0.10842 
+ 1808000   -3397.7379    647.78387   -4045.5217    778.07484    14641.744   -19474.545    298.51382    234.01293    1.0157544        0.904      0.41088      0.00576     -0.10848 
+ 1809000   -3371.4237    643.58079   -4015.0045     737.2362    14716.646   -19475.755    296.57695    -745.7106    0.9999357       0.9045      0.41124      0.00573     -0.10854 
+ 1810000   -3339.7841    669.55897   -4009.3431    757.22071    14699.419   -19474.267     308.5483   -156.18944    1.0098147        0.905       0.4116       0.0057      -0.1086 
+ 1811000   -3419.1922    629.59205   -4048.7842    763.38852     14657.45   -19477.248    290.13061    15.088249    1.0052195       0.9055      0.41196      0.00567     -0.10866 
+ 1812000   -3344.4405     634.7412   -3979.1817    717.17412    14768.097   -19473.669    292.50346   -876.74117   0.99232941        0.906      0.41232      0.00564     -0.10872 
+ 1813000   -3393.8447    666.76396   -4060.6087    777.55326    14628.876   -19476.745    307.26029   -194.63809   0.99897549       0.9065      0.41268      0.00561     -0.10878 
+ 1814000   -3388.9545    651.13048    -4040.085    762.98939    14665.717   -19475.883    300.05602   -893.52321   0.97310334        0.907      0.41304      0.00558     -0.10884 
+ 1815000   -3380.0156    654.56365   -4034.5792    774.45886    14658.236     -19476.7    301.63811   -192.25437   0.98209815       0.9075       0.4134      0.00555      -0.1089 
+ 1816000   -3329.0865    652.61243    -3981.699    753.69842     14733.92   -19475.105    300.73894   -264.48569   0.98275878        0.908      0.41376      0.00552     -0.10896 
+ 1817000   -3387.3167    638.86306   -4026.1798    757.07283    14684.793   -19474.744    294.40291   -395.65428   0.98657854       0.9085      0.41412      0.00549     -0.10902 
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+ 1819000   -3356.7756    690.22878   -4047.0044     782.9173    14637.796    -19476.46    318.07342    496.83584    1.0137028       0.9095      0.41484      0.00543     -0.10914 
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+ 1824000   -3383.8813    682.25992   -4066.1412     801.8072     14597.81   -19475.388    314.40119    550.10246    1.0112737        0.912      0.41664      0.00528     -0.10944 
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+ 1834000   -3358.2034    647.51812   -4005.7215    689.78046    14771.209     -19477.2    298.39136   -1302.3345    1.0031958        0.917      0.42024      0.00498     -0.11004 
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+ 1838000   -3350.9715    658.21033   -4009.1818    784.39275    14675.471   -19475.228    303.31858    701.51656    1.0194804        0.919      0.42168      0.00486     -0.11028 
+ 1839000   -3411.1736    639.09658   -4050.2701    745.23576    14668.695   -19474.188    294.51052   -1047.1884   0.98784687       0.9195      0.42204      0.00483     -0.11034 
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+ 1841000   -3363.9171    654.09126   -4018.0083    796.58178    14656.084   -19478.243    301.42042    568.91642    1.0026073       0.9205      0.42276      0.00477     -0.11046 
+ 1842000   -3389.1402    677.35365   -4066.4939    756.64332    14643.239   -19475.104    312.14027   -510.70116   0.99140862        0.921      0.42312      0.00474     -0.11052 
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+ 1844000   -3343.3475    681.25371   -4024.6012    710.07372      14732.6   -19474.221     313.9375   -1089.2561    1.0057425        0.922      0.42384      0.00468     -0.11064 
+ 1845000   -3381.9379    655.28931   -4037.2273    744.51031    14689.163   -19476.146     301.9725    147.88325    1.0316932       0.9225       0.4242      0.00465      -0.1107 
+ 1846000   -3385.8578    618.59554   -4004.4534    766.18049    14696.024   -19474.474    285.06317    338.42249    1.0088915        0.923      0.42456      0.00462     -0.11076 
+ 1847000   -3301.2163    678.45292   -3979.6692    759.98083     14725.17   -19474.279    312.64683   -129.06788   0.98295072       0.9235      0.42492      0.00459     -0.11082 
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+ 1849000   -3366.4904    634.07109   -4000.5615    759.48554    14704.269   -19474.654    292.19466   -290.96087   0.99784079       0.9245      0.42564      0.00453     -0.11094 
+ 1850000   -3356.2806    662.24262   -4018.5232      752.546    14697.902   -19476.223    305.17675   -176.16206    1.0173463        0.925        0.426       0.0045       -0.111 
+ 1851000   -3396.3762    683.05071   -4079.4269    843.19097    14547.937   -19476.648     314.7656     1214.063    1.0168687       0.9255      0.42636      0.00447     -0.11106 
+ 1852000   -3348.7677    654.58066   -4003.3484    779.14934    14683.779   -19476.333    301.64594    414.83397    1.0049228        0.926      0.42672      0.00444     -0.11112 
+ 1853000   -3412.1152    626.04276    -4038.158     694.0822    14733.548   -19475.521    288.49502   -1513.9713    1.0101108       0.9265      0.42708      0.00441     -0.11118 
+ 1854000    -3360.577    642.35467   -4002.9317    767.91665    14694.986   -19474.691    296.01193    407.85729    1.0131038        0.927      0.42744      0.00438     -0.11124 
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+ 1856000   -3392.8778    637.16877   -4030.0465     749.6424    14686.755   -19475.586    293.62214   -736.74377   0.97847738        0.928      0.42816      0.00432     -0.11136 
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+ 1859000   -3337.3187    665.92488   -4003.2436    753.39565    14712.083   -19474.614    306.87362   -400.89226   0.98915672       0.9295      0.42924      0.00423     -0.11154 
+ 1860000   -3336.7203    645.51747   -3982.2378    752.56569    14735.625   -19476.925    297.46941   -17.564514    0.9876282         0.93       0.4296       0.0042      -0.1116 
+ 1861000   -3383.8888    658.85121     -4042.74    814.33362    14609.327   -19472.354    303.61391    1032.5028    1.0075732       0.9305      0.42996      0.00417     -0.11166 
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+ 1865000   -3346.7406    655.78742   -4002.5281    790.04637    14676.869    -19476.17    302.20204      633.726   0.99027272       0.9325       0.4314      0.00405      -0.1119 
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+ 1875000    -3391.514    647.96926   -4039.4832    737.81645    14686.782   -19473.833    298.59926   -735.48928    1.0031661       0.9375        0.435      0.00375      -0.1125 
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+ 1877000   -3358.0051     649.5454   -4007.5505    741.85362    14716.474   -19477.041    299.32558    102.95237    1.0227662       0.9385      0.43572      0.00369     -0.11262 
+ 1878000   -3367.7685    636.40668   -4004.1752    703.57174    14759.479   -19474.675    293.27095   -1087.2329    1.0018776        0.939      0.43608      0.00366     -0.11268 
+ 1879000   -3401.7517    617.16009   -4018.9118    722.25213    14723.374   -19472.499    284.40168   -936.14025    1.0073474       0.9395      0.43644      0.00363     -0.11274 
+ 1880000   -3375.3004     654.8504   -4030.1508    753.37564    14685.448   -19474.733    301.77025   -243.44623    0.9935696         0.94       0.4368       0.0036      -0.1128 
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+ 1883000   -3369.3657    629.80034   -3999.1661    791.95449    14675.147   -19471.175     290.2266    1140.8834    1.0180242       0.9415      0.43788      0.00351     -0.11298 
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+ 1885000   -3366.1611    666.19088    -4032.352    799.85366    14636.795   -19476.925     306.9962    1060.4027    1.0273731       0.9425       0.4386      0.00345      -0.1131 
+ 1886000   -3355.9785    664.31446    -4020.293     744.3628    14703.077   -19473.313     306.1315   -196.27481   0.99846179        0.943      0.43896      0.00342     -0.11316 
+ 1887000   -3392.9837    620.07935    -4013.063    783.19601    14671.346   -19476.896    285.74694    212.59425    1.0054722       0.9435      0.43932      0.00339     -0.11322 
+ 1888000   -3379.2097    638.57632   -4017.7861    743.68064    14706.819     -19473.2    294.27077   -369.51913    1.0191342        0.944      0.43968      0.00336     -0.11328 
+ 1889000   -3379.1391    631.66843   -4010.8076     699.7158    14756.641   -19476.033    291.08746   -1080.5075    1.0074043       0.9445      0.44004      0.00333     -0.11334 
+ 1890000   -3399.1436    644.79181   -4043.9355    802.59359    14623.361   -19474.189    297.13501    905.49902    1.0105854        0.945       0.4404       0.0033      -0.1134 
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+ 1894000   -3297.9093     659.2826   -3957.1919    729.82678    14778.507    -19472.47     303.8127   -467.36948   0.98788159        0.947      0.44184      0.00318     -0.11364 
+ 1895000   -3329.3112    661.56345   -3990.8747    761.05165    14717.759   -19476.641    304.86377    297.55079    1.0014986       0.9475       0.4422      0.00315      -0.1137 
+ 1896000   -3282.1424    671.75049   -3953.8929     673.6497    14839.906   -19474.905     309.5582   -1079.3555   0.99606125        0.948      0.44256      0.00312     -0.11376 
+ 1897000   -3339.8725    666.46139   -4006.3339    793.72259    14670.324    -19474.57    307.12086    687.57766    1.0148983       0.9485      0.44292      0.00309     -0.11382 
+ 1898000   -3344.7971    672.55256   -4017.3496     744.6104    14708.613   -19476.288    309.92781   -29.872543     1.019239        0.949      0.44328      0.00306     -0.11388 
+ 1899000   -3307.9182    666.18228   -3974.1005    759.03877    14730.701    -19472.17    306.99224    205.80804   0.99257341       0.9495      0.44364      0.00303     -0.11394 
+ 1900000   -3387.2207    644.78997   -4032.0107    812.38467    14622.386   -19472.784    297.13417    337.07545   0.99219602         0.95        0.444        0.003       -0.114 
+ 1901000   -3369.5739    660.24553   -4029.8195    833.38553    14610.452   -19476.536    304.25644    1195.5523   0.99670792       0.9505      0.44436      0.00297     -0.11406 
+ 1902000   -3324.5818    657.27736   -3981.8592     747.3338    14740.874   -19478.791    302.88865   -55.671248   0.99394827        0.951      0.44472      0.00294     -0.11412 
+ 1903000   -3367.7781    651.01113   -4018.7892    793.70511    14658.353   -19478.767    300.00102    355.52507    1.0006853       0.9515      0.44508      0.00291     -0.11418 
+ 1904000    -3323.273    675.43111   -3998.7041    708.14086    14766.026   -19476.211    311.25431   -1159.8243   0.96912667        0.952      0.44544      0.00288     -0.11424 
+ 1905000   -3377.8919     636.0259   -4013.9178    736.13287    14717.899   -19477.305    293.09548   -553.09652   0.99019721       0.9525       0.4458      0.00285      -0.1143 
+ 1906000   -3395.4478    640.14681   -4035.5946      748.979    14689.255   -19478.323    294.99449   -638.87757   0.99718301        0.953      0.44616      0.00282     -0.11436 
+ 1907000   -3366.6821    651.30477   -4017.9869    808.12985     14641.88   -19473.161    300.13634     962.8559    1.0069754       0.9535      0.44652      0.00279     -0.11442 
+ 1908000   -3303.0795    677.43591   -3980.5154    792.83142    14693.423   -19476.808    312.17817    1202.0316    1.0075682        0.954      0.44688      0.00276     -0.11448 
+ 1909000   -3275.7813    680.07699   -3955.8583    744.93451    14768.357   -19476.415    313.39524    295.64069    1.0018072       0.9545      0.44724      0.00273     -0.11454 
+ 1910000   -3368.0906    642.65748   -4010.7481    742.91012    14720.236   -19476.728    296.15146   -538.44154   0.99869307        0.955       0.4476       0.0027      -0.1146 
+ 1911000   -3393.8923    649.00339   -4042.8957    738.52396    14689.675   -19476.192    299.07581   -288.96593    1.0195768       0.9555      0.44796      0.00267     -0.11466 
+ 1912000   -3308.6114    652.32365   -3960.9351    758.28195    14747.675   -19474.264    300.60586    293.23111    0.9925789        0.956      0.44832      0.00264     -0.11472 
+ 1913000   -3371.4042    614.40157   -3985.8058    749.00672    14736.616   -19477.148    283.13049   -209.91384    1.0150633       0.9565      0.44868      0.00261     -0.11478 
+ 1914000   -3289.7989    654.91944   -3944.7184    708.52644     14819.07    -19477.45    301.80206   -428.35972   0.99779331        0.957      0.44904      0.00258     -0.11484 
+ 1915000   -3452.3548    627.83203   -4080.1868    799.28478    14592.955   -19479.195    289.31956    223.68293    1.0170713       0.9575       0.4494      0.00255      -0.1149 
+ 1916000   -3311.1673    676.33186   -3987.4991    774.47005    14708.334   -19477.284     311.6694    321.50489    0.9992311        0.958      0.44976      0.00252     -0.11496 
+ 1917000   -3330.3557    681.32094   -4011.6766     769.6856    14691.667    -19476.92    313.96848     259.4884    1.0013977       0.9585      0.45012      0.00249     -0.11502 
+ 1918000   -3385.1191    674.04097   -4059.1601    829.12502    14583.013   -19477.511    310.61371    1422.5027    1.0220189        0.959      0.45048      0.00246     -0.11508 
+ 1919000   -3384.2913    649.05641   -4033.3477    765.84472    14676.195   -19477.865    299.10024    43.417083    1.0017244       0.9595      0.45084      0.00243     -0.11514 
+ 1920000   -3336.7932    628.95985   -3965.7531    689.31398    14813.801   -19476.522    289.83928   -1188.6505   0.99697435         0.96       0.4512       0.0024      -0.1152 
+ 1921000   -3338.7863    653.15313   -3991.9394    763.65885    14714.046   -19478.686     300.9881    45.966628   0.98388216       0.9605      0.45156      0.00237     -0.11526 
+ 1922000   -3391.8231    633.06431   -4024.8874     785.8252    14661.074   -19475.584    291.73071    331.37008    1.0031481        0.961      0.45192      0.00234     -0.11532 
+ 1923000   -3371.7903    663.70972      -4035.5    860.34604    14571.525   -19475.867    305.85283    1926.1124    1.0069823       0.9615      0.45228      0.00231     -0.11538 
+ 1924000    -3387.041    647.88562   -4034.9267    740.05978    14692.538   -19476.308    298.56071   -528.85885   0.99346465        0.962      0.45264      0.00228     -0.11544 
+ 1925000   -3372.6624    658.99505   -4031.6575    781.82831    14657.378   -19476.662     303.6802   -188.75486   0.98849981       0.9625        0.453      0.00225      -0.1155 
+ 1926000   -3449.0954    658.37413   -4107.4696    863.05749    14502.581   -19476.911    303.39406    1203.0541   0.99886135        0.963      0.45336      0.00222     -0.11556 
+ 1927000   -3366.6811    662.26984    -4028.951    759.40886    14680.463    -19474.31    305.18929   -226.60219   0.98657125       0.9635      0.45372      0.00219     -0.11562 
+ 1928000   -3414.4317     648.6556   -4063.0873    759.47549    14646.514   -19476.712    298.91554   -315.55764    1.0064399        0.964      0.45408      0.00216     -0.11568 
+ 1929000   -3344.4312    667.75756   -4012.1887      759.395    14696.072   -19475.271    307.71816    355.17733    1.0286252       0.9645      0.45444      0.00213     -0.11574 
+ 1930000   -3411.5271    653.45007   -4064.9772    689.82323    14717.084   -19476.697    301.12494   -1746.4382    1.0109253        0.965       0.4548       0.0021      -0.1158 
+ 1931000   -3316.4114    677.49895   -3993.9104    731.67198    14746.769   -19476.998    312.20722   -434.93165   0.99063249       0.9655      0.45516      0.00207     -0.11586 
+ 1932000   -3462.9024    622.30038   -4085.2028    783.57903    14601.752   -19475.569    286.77044   -304.73769    1.0075983        0.966      0.45552      0.00204     -0.11592 
+ 1933000   -3334.0178    676.25402   -4010.2718    733.67993    14724.405   -19476.492    311.63353   -370.64321     1.004777       0.9665      0.45588      0.00201     -0.11598 
+ 1934000   -3371.5716    644.70942    -4016.281    734.63009    14721.092   -19480.139    297.09705   -733.97436   0.99131319        0.967      0.45624      0.00198     -0.11604 
+ 1935000   -3387.0265    651.55781   -4038.5843    760.65325     14674.42   -19478.051    300.25294   -365.40606   0.98043513       0.9675       0.4566      0.00195      -0.1161 
+ 1936000   -3355.2917    674.10962   -4029.4013    795.62697    14648.168   -19478.318    310.64534    590.03267   0.99922692        0.968      0.45696      0.00192     -0.11616 
+ 1937000   -3348.5099    688.10119   -4036.6111    784.84531    14652.257   -19477.467    317.09298    466.18762     1.002152       0.9685      0.45732      0.00189     -0.11622 
+ 1938000   -3400.2523    653.62721   -4053.8795    810.77568    14603.534   -19476.203    301.20657    604.43917    1.0063348        0.969      0.45768      0.00186     -0.11628 
+ 1939000   -3378.2477    647.45878   -4025.7065    733.08481    14710.811   -19477.244    298.36402   -696.87748    1.0119995       0.9695      0.45804      0.00183     -0.11634 
+ 1940000   -3343.6299    632.46199   -3976.0919     732.1548    14766.077   -19478.304    291.45315   -296.11203   0.99206797         0.97       0.4584       0.0018      -0.1164 
+ 1941000   -3311.6193    671.44936   -3983.0687    729.89414    14758.744    -19477.47    309.41943   -246.37946     1.001695       0.9705      0.45876      0.00177     -0.11646 
+ 1942000   -3347.4431    653.19481   -4000.6379    734.73695    14734.782   -19475.228    301.00731   -352.18605    1.0146581        0.971      0.45912      0.00174     -0.11652 
+ 1943000   -3380.5748    651.12908   -4031.7039    745.01463    14691.707   -19477.496    300.05537   -401.18594   0.99991764       0.9715      0.45948      0.00171     -0.11658 
+ 1944000   -3368.4783    639.94457   -4008.4228    729.90077    14735.329   -19479.075    294.90129   -663.48009   0.99722135        0.972      0.45984      0.00168     -0.11664 
+ 1945000   -3376.7542    671.90775   -4048.6619    807.78072    14616.438    -19476.01    309.63067    1198.0727    1.0200016       0.9725       0.4602      0.00165      -0.1167 
+ 1946000    -3363.008    643.26224   -4006.2702    693.68428    14771.293   -19475.649    296.43015   -1126.2534    1.0025564        0.973      0.46056      0.00162     -0.11676 
+ 1947000   -3343.5976    653.38651   -3996.9841    746.76309     14724.92   -19477.504    301.09565    10.672637      1.00691       0.9735      0.46092      0.00159     -0.11682 
+ 1948000   -3406.3186    667.27559   -4073.5942    756.90454     14638.25    -19476.55    307.49606   -782.31639    1.0031411        0.974      0.46128      0.00156     -0.11688 
+ 1949000   -3372.7259     636.3157   -4009.0416    781.55184    14681.135   -19476.498    293.22903    421.54673    1.0153388       0.9745      0.46164      0.00153     -0.11694 
+ 1950000   -3393.4221    655.90371   -4049.3258    772.02241    14652.138   -19478.004    302.25564   -26.826019    1.0055484        0.975        0.462       0.0015       -0.117 
+ 1951000   -3343.7613    696.89921   -4040.6605    786.29842    14640.494   -19476.006    321.14731    234.25927    1.0089769       0.9755      0.46236      0.00147     -0.11706 
+ 1952000   -3380.8417    657.45839   -4038.3001    742.08548    14689.813   -19478.703    302.97207   -751.97015   0.99703941        0.976      0.46272      0.00144     -0.11712 
+ 1953000   -3400.7692    608.40112   -4009.1703    762.17619    14699.494   -19474.713    280.36534   -223.67305   0.99527749       0.9765      0.46308      0.00141     -0.11718 
+ 1954000   -3331.2837    664.50545   -3995.7891    777.66268    14697.268   -19476.494    306.21951    1032.2946    1.0256956        0.977      0.46344      0.00138     -0.11724 
+ 1955000   -3404.3645    641.04847    -4045.413    768.25245    14654.363   -19476.393    295.40999   -158.64131    1.0138025       0.9775       0.4638      0.00135      -0.1173 
+ 1956000   -3390.2221    662.64535   -4052.8675    751.18092    14665.397   -19476.657    305.36234   -7.1157213    1.0260761        0.978      0.46416      0.00132     -0.11736 
+ 1957000   -3341.0719    673.97173   -4015.0436    747.72954    14707.955    -19477.15     310.5818   -535.60362   0.97850566       0.9785      0.46452      0.00129     -0.11742 
+ 1958000   -3398.6095    642.43429   -4041.0438    772.45326    14658.387   -19477.301    296.04861    151.14424    1.0082893        0.979      0.46488      0.00126     -0.11748 
+ 1959000   -3352.9216     661.4777   -4014.3993    757.32865    14700.397    -19476.58    304.82426    64.742246    1.0028804       0.9795      0.46524      0.00123     -0.11754 
+ 1960000   -3331.7251    667.74096    -3999.466    732.29562     14739.04   -19475.579    307.71051   -239.54086    1.0010542         0.98       0.4656       0.0012      -0.1176 
+ 1961000   -3375.3522     634.5452   -4009.8974    776.90566    14683.182   -19476.233    292.41314    514.11613    1.0103547       0.9805      0.46596      0.00117     -0.11766 
+ 1962000   -3353.5713    676.72361   -4030.2949    806.44374      14634.9   -19478.541    311.84993    1127.1402    1.0245572        0.981      0.46632      0.00114     -0.11772 
+ 1963000   -3360.8497    671.24879   -4032.0985    785.95267    14654.212   -19478.328      309.327    314.14063   0.99596944       0.9815      0.46668      0.00111     -0.11778 
+ 1964000   -3366.3127    654.41032   -4020.7231    782.81202    14665.978   -19478.393    301.56745    187.73375   0.99389957        0.982      0.46704      0.00108     -0.11784 
+ 1965000   -3419.1814    629.35437   -4048.5357    757.23931    14663.129   -19475.195    290.02108   -770.29697   0.99341909       0.9825       0.4674      0.00105      -0.1179 
+ 1966000   -3391.9358    654.99934   -4046.9352    747.74712    14675.518   -19477.127    301.83888   -410.46135    1.0003193        0.983      0.46776      0.00102     -0.11796 
+ 1967000   -3357.1523    636.83077    -3993.983    713.98195    14763.457   -19477.752    293.46638   -444.87208    1.0106999       0.9835      0.46812      0.00099     -0.11802 
+ 1968000   -3346.5833    659.98955   -4006.5728    707.46345    14755.451   -19478.494    304.13849   -1013.0223    1.0086804        0.984      0.46848      0.00096     -0.11808 
+ 1969000   -3366.0294     642.3905   -4008.4199    793.69453    14666.866   -19475.874    296.02843     732.2034    1.0088964       0.9845      0.46884      0.00093     -0.11814 
+ 1970000   -3369.3933    675.71529   -4045.1086    710.04804    14717.166   -19477.602    311.38527   -1369.0743   0.98342695        0.985       0.4692       0.0009      -0.1182 
+ 1971000   -3409.9305     638.6684   -4048.5989    761.27246    14658.629    -19475.46     294.3132   -600.73217   0.99126462       0.9855      0.46956      0.00087     -0.11826 
+ 1972000   -3382.7439    634.88714   -4017.6311    770.94077    14681.122   -19477.433    292.57071    447.65639    1.0038673        0.986      0.46992      0.00084     -0.11832 
+ 1973000   -3357.1004    647.65195   -4004.7524    781.10274    14682.889   -19477.903    298.45303    401.78989   0.99249495       0.9865      0.47028      0.00081     -0.11838 
+ 1974000   -3376.7176    680.37416   -4057.0917    770.81439    14643.749   -19478.716    313.53218   -20.381221    1.0039195        0.987      0.47064      0.00078     -0.11844 
+ 1975000   -3372.3462    632.67593   -4005.0222     744.5384    14719.955   -19475.733    291.55174   -576.05157   0.99409929       0.9875        0.471      0.00075      -0.1185 
+ 1976000   -3409.7785    643.47818   -4053.2567    768.41718      14647.1   -19474.328    296.52966   -359.73972   0.99718276        0.988      0.47136      0.00072     -0.11856 
+ 1977000   -3350.7455    639.70338   -3990.4489    731.01248    14747.127   -19473.453    294.79015   -26.011781    1.0154677       0.9885      0.47172      0.00069     -0.11862 
+ 1978000   -3385.3839    629.99813   -4015.3821    742.59667    14709.198   -19476.823    290.31774   -908.33078   0.99009271        0.989      0.47208      0.00066     -0.11868 
+ 1979000   -3404.0826    640.98681   -4045.0694    823.48191    14603.225   -19477.056    295.38158    1319.5426    1.0186364       0.9895      0.47244      0.00063     -0.11874 
+ 1980000   -3341.4004    670.77192   -4012.1723    776.07709    14684.107   -19476.842    309.10725    334.21451    1.0048156         0.99       0.4728       0.0006      -0.1188 
+ 1981000   -3304.7949    693.11277   -3997.9077    734.02453    14736.674   -19480.051    319.40243    44.476877    1.0239522       0.9905      0.47316      0.00057     -0.11886 
+ 1982000   -3380.1773    629.36784   -4009.5452    702.34585     14756.96   -19474.026    290.02729   -1198.4597   0.99927843        0.991      0.47352      0.00054     -0.11892 
+ 1983000   -3378.3517    649.31243   -4027.6642    741.66963    14699.272   -19476.658    299.21822   -204.45067    1.0149508       0.9915      0.47388      0.00051     -0.11898 
+ 1984000   -3330.1886    668.10406   -3998.2927    772.18424    14698.641   -19477.711    307.87784    475.86682    0.9961184        0.992      0.47424      0.00048     -0.11904 
+ 1985000   -3347.4949    635.30923   -3982.8041    725.99731    14761.635   -19477.905    292.76522   -577.63595   0.97848733       0.9925       0.4746      0.00045      -0.1191 
+ 1986000   -3343.0591    646.31413   -3989.3732    721.85991    14756.831   -19477.433    297.83654    -406.2906    1.0020773        0.993      0.47496      0.00042     -0.11916 
+ 1987000   -3347.4196    620.65901   -3968.0786    762.28275    14737.978   -19475.638    286.01406    342.05779   0.99690279       0.9935      0.47532      0.00039     -0.11922 
+ 1988000   -3380.3775    655.88878   -4036.2663    752.01474    14684.898   -19478.384    302.24875   -149.30477    1.0145221        0.994      0.47568      0.00036     -0.11928 
+ 1989000   -3340.7901    639.71293    -3980.503    665.86222    14819.243   -19477.272    294.79455   -1548.7137      1.00083       0.9945      0.47604      0.00033     -0.11934 
+ 1990000   -3375.8509    628.01037   -4003.8613    734.45862    14733.499   -19478.881    289.40174   -597.43543    1.0041583        0.995       0.4764       0.0003      -0.1194 
+ 1991000   -3426.5868    640.13442   -4066.7213    772.82888    14633.273   -19478.596    294.98878    101.54679       1.0193       0.9955      0.47676      0.00027     -0.11946 
+ 1992000   -3287.0748    679.06774   -3966.1425    686.90358    14811.935   -19473.903    312.93016   -1291.1158   0.98542128        0.996      0.47712      0.00024     -0.11952 
+ 1993000   -3398.1098    666.54485   -4064.6546    779.57114    14629.733   -19478.506    307.15932    342.76417    1.0155549       0.9965      0.47748      0.00021     -0.11958 
+ 1994000   -3341.8369    656.79775   -3998.6347    751.24903    14718.354   -19476.662    302.66763    37.484789    1.0223697        0.997      0.47784      0.00018     -0.11964 
+ 1995000   -3366.0572    669.48732   -4035.5445    787.73403    14643.871   -19476.235    308.51528    148.54782    1.0064857       0.9975       0.4782      0.00015      -0.1197 
+ 1996000   -3329.5645    637.54933   -3967.1138    784.44104    14716.789   -19477.031    293.79751    1208.8526    1.0095651        0.998      0.47856      0.00012     -0.11976 
+ 1997000   -3326.2038    666.95977   -3993.1636    789.22542    14685.724   -19474.707    307.35052     791.2801    0.9970575       0.9985      0.47892        9e-05     -0.11982 
+ 1998000   -3356.5918    674.29123   -4030.8831    792.43438    14644.469   -19478.975    310.72903    560.19863    1.0022682        0.999      0.47928        6e-05     -0.11988 
+ 1999000   -3336.1497    693.29302   -4029.4428    785.53778    14658.441   -19480.258     319.4855    693.48836   0.99799988       0.9995      0.47964        3e-05     -0.11994 
+ 2000000   -3360.6376    641.68928   -4002.3268    752.46928    14710.662   -19473.887     295.7053   -298.14802   0.98439168            1         0.48            0        -0.12 
+Loop time of 5906.27 on 12 procs for 2000000 steps with 1089 atoms
+
+Performance: 29.257 ns/day, 0.820 hours/ns, 338.623 timesteps/s
+93.2% CPU use with 12 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 2733.6     | 2952.2     | 3147.4     | 193.4 | 49.98
+Bond    | 1.9679     | 3.0374     | 5.0213     |  44.9 |  0.05
+Kspace  | 1278.4     | 1477.9     | 1691.5     | 270.9 | 25.02
+Neigh   | 213.89     | 214.62     | 215.16     |   2.3 |  3.63
+Comm    | 560.08     | 566.61     | 580.66     |  28.2 |  9.59
+Output  | 0.22809    | 0.23395    | 0.27605    |   2.6 |  0.00
+Modify  | 562.68     | 574.16     | 583.19     |  28.1 |  9.72
+Other   |            | 117.5      |            |       |  1.99
+
+Nlocal:        90.7500 ave         101 max          82 min
+Histogram: 2 2 1 0 1 2 1 1 1 1
+Nghost:        3747.58 ave        3843 max        3651 min
+Histogram: 1 0 0 4 1 2 1 1 1 1
+Neighs:        31717.5 ave       37062 max       27036 min
+Histogram: 1 0 2 1 3 1 3 0 0 1
+
+Total # of neighbors = 380610
+Ave neighs/atom = 349.50413
+Ave special neighs/atom = 2.0495868
+Neighbor list builds = 84203
+Dangerous builds = 0
+
+# write_restart restart.*.lmp
+write_data data.*.lmp
+System init for write_data ...
+PPPM initialization ...
+  using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339)
+  G vector (1/distance) = 0.26717933
+  grid = 12 12 12
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.026359987
+  estimated relative force accuracy = 7.9382318e-05
+  using double precision FFTW3
+  3d grid and FFT values/proc = 1859 144
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12
+  ghost atom cutoff = 12
+  binsize = 6, bins = 4 4 4
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair lj/cut/coul/long, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (2) pair lj/cut/coul/long/soft, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (3) neighbor class addition, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Total wall time: 1:48:13
diff --git a/examples/USER/fep/CH4-CF4/fep10/fep10.fep b/examples/USER/fep/CH4-CF4/fep10/fep10.fep
new file mode 100644
index 0000000000..f112bb0e67
--- /dev/null
+++ b/examples/USER/fep/CH4-CF4/fep10/fep10.fep
@@ -0,0 +1,22 @@
+# Time-averaged data for fix FEP
+# TimeStep c_FEP[1] c_FEP[2] c_FEP[3]
+100000 0.137272 8712.14 10903.6
+200000 0.108321 9166.67 10895.3
+300000 0.0832528 9556.53 10855.2
+400000 0.0544891 10066.4 10849.5
+500000 0.0344004 10432.6 10865.3
+600000 -0.0063993 11270.3 10881.3
+700000 -0.0633232 12495.9 10875.6
+800000 -0.0498311 12203.1 10878.1
+900000 -0.0855723 13133.8 10887.5
+1000000 -0.118751 13959.2 10844.1
+1100000 -0.134037 14376.7 10860.6
+1200000 -0.145443 14494.5 10848.6
+1300000 -0.134143 14189 10855.4
+1400000 -0.129561 13923.9 10830.6
+1500000 -0.132449 13883.2 10851.7
+1600000 -0.0731106 12459.2 10832.6
+1700000 -0.0310166 11575.4 10881.4
+1800000 -0.0130746 11185.2 10855.8
+1900000 -0.00967349 11135.5 10875.3
+2000000 -0.000553533 10919.7 10840.9
diff --git a/examples/USER/fep/CH4-CF4/fep10/in.fep10.lmp b/examples/USER/fep/CH4-CF4/fep10/in.fep10.lmp
new file mode 100644
index 0000000000..3dc03df44f
--- /dev/null
+++ b/examples/USER/fep/CH4-CF4/fep10/in.fep10.lmp
@@ -0,0 +1,94 @@
+# created by fftool
+
+units real
+boundary p p p
+
+atom_style full
+bond_style harmonic
+angle_style harmonic
+special_bonds lj/coul 0.0 0.0 0.5
+
+read_data data.1.lmp
+# read_restart restart.*.lmp
+# reset_timestep 0
+
+pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
+pair_modify tail yes
+kspace_style pppm 1.0e-4
+
+pair_coeff    1    1  lj/cut/coul/long    0.0660   3.5000  # CF-C CF-C
+pair_coeff    1    2  lj/cut/coul/long    0.0445   2.9580  # CF-C HD-
+pair_coeff    1    3  lj/cut/coul/long    0.0591   3.2133  # CF-C F-D
+pair_coeff    1    4  lj/cut/coul/long    0.0000   1.8708  # CF-C Hw
+pair_coeff    1    5  lj/cut/coul/long    0.1013   3.3286  # CF-C Ow
+pair_coeff    2    2  lj/cut/coul/long    0.0300   2.5000  # HD- HD-
+pair_coeff    2    3  lj/cut/coul/long    0.0399   2.7157  # HD- F-D
+pair_coeff    2    4  lj/cut/coul/long/soft    0.0000   1.5811  0.0  # HD- Hw
+pair_coeff    2    5  lj/cut/coul/long/soft    0.0683   2.8131  0.0  # HD- Ow
+pair_coeff    3    3  lj/cut/coul/long    0.0530   2.9500  # F-D F-D
+pair_coeff    3    4  lj/cut/coul/long/soft    0.0000   1.7176  1.0  # F-D Hw
+pair_coeff    3    5  lj/cut/coul/long/soft    0.0908   3.0559  1.0  # F-D Ow
+pair_coeff    4    4  lj/cut/coul/long    0.0000   1.0000  # Hw Hw
+pair_coeff    4    5  lj/cut/coul/long    0.0000   1.7792  # Hw Ow
+pair_coeff    5    5  lj/cut/coul/long    0.1554   3.1655  # Ow Ow
+
+variable TK equal 300.0
+variable PBAR equal 1.0
+
+neighbor 2.0 bin
+
+timestep 1.0
+
+velocity all create ${TK} 12345
+
+fix SHAKE all shake 0.0001 20 0 b 3 a 4
+
+fix NPT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 500
+
+thermo_style custom step etotal ke pe evdwl ecoul elong temp press density
+thermo 1000
+
+run 200000
+
+reset_timestep 0
+
+variable lambda equal ramp(1.0,0.0)
+variable minusl equal 1.0-v_lambda
+variable qC equal  0.48*v_lambda-0.24*(1.0-v_lambda)
+variable qH equal  0.06*(1.0-v_lambda)
+variable qF equal -0.12*v_lambda
+
+fix ADAPT all adapt/fep 100000 &
+    pair lj/cut/coul/long/soft lambda 2 4*5 v_minusl &
+    pair lj/cut/coul/long/soft lambda 3 4*5 v_lambda &
+    atom charge 1 v_qC &
+    atom charge 2 v_qH &
+    atom charge 3 v_qF &
+    after yes
+
+thermo_style custom step etotal ke pe evdwl ecoul elong temp press density &
+    v_lambda v_qC v_qH v_qF
+
+variable dlambda equal -0.05
+variable minusdl equal  0.05
+variable dqC equal  (0.48+0.24)*v_dlambda
+variable dqH equal -0.06*v_dlambda
+variable dqF equal -0.12*v_dlambda
+
+compute FEP all fep ${TK} &
+    pair lj/cut/coul/long/soft lambda 2 4*5 v_minusdl &
+    pair lj/cut/coul/long/soft lambda 3 4*5 v_dlambda &
+    atom charge 1 v_dqC &
+    atom charge 2 v_dqH &
+    atom charge 3 v_dqF &
+    volume yes
+
+fix FEP all ave/time 20 4000 100000 c_FEP[*] file fep10.fep
+
+dump TRAJ all custom 20000 dump.lammpstrj id mol type element xu yu zu
+dump_modify TRAJ element C H F H O
+
+run 2000000
+
+# write_restart restart.*.lmp
+write_data data.*.lmp
diff --git a/examples/USER/fep/CH4-CF4/fep10/log.fep01 b/examples/USER/fep/CH4-CF4/fep10/log.fep01
new file mode 100644
index 0000000000..c794fcf9a4
--- /dev/null
+++ b/examples/USER/fep/CH4-CF4/fep10/log.fep01
@@ -0,0 +1,2484 @@
+LAMMPS (24 Dec 2020)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/lammps/src/comm.cpp:94)
+  using 1 OpenMP thread(s) per MPI task
+# created by fftool
+
+units real
+boundary p p p
+
+atom_style full
+bond_style harmonic
+angle_style harmonic
+special_bonds lj/coul 0.0 0.0 0.5
+
+read_data data.1.lmp
+Reading data file ...
+  orthogonal box = (-13.443762 -13.443762 -13.443762) to (13.443762 13.443762 13.443762)
+  2 by 2 by 3 MPI processor grid
+  reading atoms ...
+  1089 atoms
+  scanning bonds ...
+  1 = max bonds/atom
+  scanning angles ...
+  28 = max angles/atom
+  reading bonds ...
+  728 bonds
+  reading angles ...
+  388 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0.5     
+  special bond factors coul:  0        0        0.5     
+     8 = max # of 1-2 neighbors
+     7 = max # of 1-3 neighbors
+     7 = max # of 1-4 neighbors
+     8 = max # of special neighbors
+  special bonds CPU = 0.001 seconds
+  read_data CPU = 0.015 seconds
+# read_restart restart.*.lmp
+# reset_timestep 0
+
+pair_style hybrid lj/cut/coul/long 10.0 10.0 lj/cut/coul/long/soft 1 0.5 10.0 10.0 10.0
+pair_modify tail yes
+kspace_style pppm 1.0e-4
+
+pair_coeff    1    1  lj/cut/coul/long    0.0660   3.5000  # CF-C CF-C
+pair_coeff    1    2  lj/cut/coul/long    0.0445   2.9580  # CF-C HD-
+pair_coeff    1    3  lj/cut/coul/long    0.0591   3.2133  # CF-C F-D
+pair_coeff    1    4  lj/cut/coul/long    0.0000   1.8708  # CF-C Hw
+pair_coeff    1    5  lj/cut/coul/long    0.1013   3.3286  # CF-C Ow
+pair_coeff    2    2  lj/cut/coul/long    0.0300   2.5000  # HD- HD-
+pair_coeff    2    3  lj/cut/coul/long    0.0399   2.7157  # HD- F-D
+pair_coeff    2    4  lj/cut/coul/long/soft    0.0000   1.5811  0.0  # HD- Hw
+pair_coeff    2    5  lj/cut/coul/long/soft    0.0683   2.8131  0.0  # HD- Ow
+pair_coeff    3    3  lj/cut/coul/long    0.0530   2.9500  # F-D F-D
+pair_coeff    3    4  lj/cut/coul/long/soft    0.0000   1.7176  1.0  # F-D Hw
+pair_coeff    3    5  lj/cut/coul/long/soft    0.0908   3.0559  1.0  # F-D Ow
+pair_coeff    4    4  lj/cut/coul/long    0.0000   1.0000  # Hw Hw
+pair_coeff    4    5  lj/cut/coul/long    0.0000   1.7792  # Hw Ow
+pair_coeff    5    5  lj/cut/coul/long    0.1554   3.1655  # Ow Ow
+
+variable TK equal 300.0
+variable PBAR equal 1.0
+
+neighbor 2.0 bin
+
+timestep 1.0
+
+velocity all create ${TK} 12345
+velocity all create 300 12345
+
+fix SHAKE all shake 0.0001 20 0 b 3 a 4
+       0 = # of size 2 clusters
+       0 = # of size 3 clusters
+       0 = # of size 4 clusters
+     360 = # of frozen angles
+  find clusters CPU = 0.001 seconds
+
+fix NPT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 500
+fix NPT all npt temp 300 ${TK} 100 iso ${PBAR} ${PBAR} 500
+fix NPT all npt temp 300 300 100 iso ${PBAR} ${PBAR} 500
+fix NPT all npt temp 300 300 100 iso 1 ${PBAR} 500
+fix NPT all npt temp 300 300 100 iso 1 1 500
+
+thermo_style custom step etotal ke pe evdwl ecoul elong temp press density
+thermo 1000
+
+run 200000
+PPPM initialization ...
+  using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339)
+  G vector (1/distance) = 0.27021277
+  grid = 15 15 15
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.016919794
+  estimated relative force accuracy = 5.0953457e-05
+  using double precision FFTW3
+  3d grid and FFT values/proc = 2352 450
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12
+  ghost atom cutoff = 12
+  binsize = 6, bins = 5 5 5
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair lj/cut/coul/long, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (2) pair lj/cut/coul/long/soft, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (3) neighbor class addition, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 16.37 | 16.38 | 16.39 Mbytes
+Step TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Density 
+       0    796.45148     972.9364   -176.48492   -201.60386    19459.424   -19434.493    448.35165    1111.1116   0.56189244 
+    1000    -3137.174    617.28966   -3754.4636    775.70717    15120.529   -19651.539    284.46138    234.96113    0.8036709 
+    2000   -3276.4234    641.32256   -3917.7459    751.03162    14987.012   -19657.347    295.53631    74.246561   0.95940486 
+    3000   -3344.7647    655.67451   -4000.4393    722.61082    14934.713   -19658.889    302.15002   -668.98748   0.97525111 
+    4000   -3329.3372    669.38236   -3998.7196    766.90691    14892.648   -19659.221    308.46691    68.476393   0.98537187 
+    5000   -3284.8346    666.24224   -3951.0768    733.71768     14973.11   -19659.051    307.01987   -210.71817    0.9857541 
+    6000   -3332.7706    677.96139    -4010.732    776.73605    14869.568   -19658.321    312.42032   -28.984996    0.9761603 
+    7000   -3385.9008    636.92323    -4022.824    822.09215    14809.969   -19655.868    293.50899     1315.174    1.0045463 
+    8000   -3432.7582    652.13946   -4084.8977    792.90184     14784.77   -19663.308    300.52098    171.74504    1.0083786 
+    9000   -3372.9394    642.79844   -4015.7378     763.7926    14877.365   -19657.892    296.21642    11.438126   0.99149436 
+   10000     -3360.95    640.53103    -4001.481    743.68857    14914.633   -19660.894    295.17155   -528.65739   0.98337356 
+   11000   -3374.6046    640.08549   -4014.6901    771.61231    14872.599   -19660.053    294.96623    564.27238    1.0181638 
+   12000   -3311.3632    660.50157   -3971.8648    731.94432     14956.66   -19661.422    304.37444    313.33466    1.0210757 
+   13000   -3381.3113    630.21256   -4011.5238    777.09053    14871.001   -19660.806    290.41656    459.90117    1.0155071 
+   14000   -3387.9258     655.6625   -4043.5883    787.87261    14826.636   -19660.279    302.14448    426.93604    1.0023424 
+   15000   -3361.1521     639.7612   -4000.9133    758.28261    14898.477   -19660.825    294.81679    521.84404    1.0247838 
+   16000   -3389.8388    648.73303   -4038.5718    784.89421    14837.725   -19663.587    298.95122    412.49791    1.0047224 
+   17000   -3285.5184    682.68662    -3968.205    741.24607    14949.552   -19660.579    314.59782   -63.901957    0.9997234 
+   18000   -3365.6832    637.27623   -4002.9594    791.30655     14863.23   -19659.828    293.67166     538.9356   0.99861148 
+   19000   -3366.8362    657.17381     -4024.01    694.04208    14939.215   -19658.372    302.84093   -1442.5502   0.98450314 
+   20000   -3308.9271    649.27421   -3958.2013    775.93001    14922.481   -19659.267    299.20061    421.60633   0.97783819 
+   21000   -3302.9713    641.44437   -3944.4157    731.65794    14982.087   -19659.037    295.59244    251.20854    1.0159042 
+   22000   -3346.4921    641.46103   -3987.9531    753.77802    14916.096   -19660.744    295.60011    195.02526   0.99654075 
+   23000   -3422.1086    620.26433   -4042.3729    719.41672     14895.98    -19661.32    285.83218   -1036.0805   0.99481974 
+   24000   -3396.7679    637.73877   -4034.5067    745.48672     14877.62    -19660.48    293.88481   -809.38908   0.99385275 
+   25000   -3378.7951     650.6991   -4029.4942    729.11489    14897.401   -19659.346    299.85723   -532.89655    1.0035854 
+   26000   -3351.6229    652.65669   -4004.2796    754.53302      14898.1    -19660.62    300.75933    157.46894    1.0160449 
+   27000   -3400.3587    650.92745   -4051.2861    711.19845    14895.279   -19659.918    299.96246    -922.0713    1.0211154 
+   28000   -3356.5518    635.11283   -3991.6647    702.75571    14964.179   -19660.204    292.67471   -973.07424    1.0015755 
+   29000    -3307.582    666.28725   -3973.8692    731.92317    14949.657    -19660.65    307.04061    -863.1943   0.97296234 
+   30000   -3368.8316    643.31549   -4012.1471    802.01738    14843.665   -19661.651    296.45469    957.26649    1.0025427 
+   31000    -3355.936    671.05142   -4026.9874    694.84192    14934.614   -19660.355    309.23605   -1301.8085    1.0000074 
+   32000   -3345.4858    643.00118    -3988.487    778.89782    14889.278   -19660.588    296.30985    305.63786   0.99001903 
+   33000   -3419.9279    632.32372   -4052.2516    756.57014    14848.636    -19660.89    291.38943   -76.447605    1.0039596 
+   34000   -3420.1024    623.14171   -4043.2441    751.20343    14862.222   -19660.979    287.15815     -148.789    1.0289613 
+   35000   -3353.8647    632.01734    -3985.882    780.36142    14889.507    -19659.01    291.24824    678.64872    1.0047406 
+   36000   -3370.0618    643.51208   -4013.5739    712.54896    14932.507   -19661.648    296.54529   -411.21947    1.0292754 
+   37000   -3318.6433    671.86768    -3990.511    760.44583    14905.105   -19658.819     309.6122    196.83869    1.0081241 
+   38000   -3439.7997    617.00503   -4056.8047    773.64719    14825.726   -19658.711    284.33022     105.3722    1.0108832 
+   39000   -3386.6339    619.69162   -4006.3255      735.039    14915.866   -19659.301    285.56827   -446.75015   0.99805009 
+   40000   -3338.6751    635.35829   -3974.0334    751.24796    14932.847   -19661.768    292.78783   -121.74161   0.99930036 
+   41000   -3392.8122     614.8572   -4007.6694    782.56019    14864.231   -19659.035    283.34045    109.96354   0.99369166 
+   42000   -3308.2678    662.12443   -3970.3922    758.45574    14929.768   -19660.036    305.12229    713.21311    1.0098798 
+   43000   -3355.3102    663.85047   -4019.1607     723.0514    14914.088   -19660.209    305.91769   -556.96188    1.0063791 
+   44000   -3356.5852     635.2663   -3991.8515    754.13718    14908.356   -19659.548    292.74544    30.252306    1.0038122 
+   45000   -3426.3463    653.50487   -4079.8511    790.29635    14786.089   -19660.139    301.15019    148.55058   0.99871511 
+   46000   -3358.9948     662.1605   -4021.1553    822.98948    14814.483   -19662.356    305.13891    1349.0304    1.0027956 
+   47000    -3378.361    640.67429   -4019.0353    730.44178    14904.995   -19657.818    295.23757   -770.15494   0.99532297 
+   48000   -3363.4208    644.52315   -4007.9439    776.53018     14865.65   -19654.803    297.01121    305.34819    1.0007566 
+   49000   -3344.4615    657.51347    -4001.975    709.17096    14942.387   -19658.102    302.99745    -919.6298   0.97138872 
+   50000   -3306.6349    669.53942   -3976.1743    752.62992    14925.712   -19656.494    308.53929    104.49198    0.9898985 
+   51000   -3392.0071    639.56133   -4031.5684    745.50903    14882.159   -19662.125    294.72469   -265.30701     1.020723 
+   52000   -3373.4189    669.84157   -4043.2605    725.93743    14888.295   -19661.363    308.67852   -917.92603   0.99292576 
+   53000   -3377.7021    642.32073   -4020.0228    737.30969    14901.838    -19661.96    295.99628   -263.96717     1.009553 
+   54000   -3412.5078    617.74315   -4030.2509    745.34154    14882.297   -19660.095    284.67036   -446.20999    1.0145164 
+   55000   -3352.7615    622.65814   -3975.4196    717.04474    14965.397   -19659.572     286.9353   -179.10108    1.0100285 
+   56000   -3343.8978    643.21129    -3987.109    730.66799    14938.507   -19661.471    296.40667   -145.08058    1.0077369 
+   57000    -3295.437     708.4704   -4003.9074     761.2564    14889.628   -19656.979    326.47958   -294.25895    0.9772106 
+   58000   -3394.2471    655.27691    -4049.524    704.24611    14905.439   -19660.595    301.96679   -917.06631    1.0169303 
+   59000   -3302.8206    672.33898   -3975.1595    757.72324     14922.73   -19658.448    309.82939    854.45339    1.0328067 
+   60000   -3341.0939     662.1191    -4003.213     766.3794    14890.225   -19662.226    305.11983   -136.18004   0.99494137 
+   61000   -3323.4989      656.215   -3979.7139    735.32243     14938.56   -19656.229    302.39909   -285.59711   0.99781434 
+   62000   -3393.8797    637.22448   -4031.1042    788.64265    14836.228   -19657.771    293.64781    410.69713    1.0015855 
+   63000   -3368.1252    623.65859   -3991.7838    755.12112    14908.671   -19657.575    287.39634   -167.31766   0.98720622 
+   64000   -3346.6346    663.67839    -4010.313    749.07041    14895.147   -19657.919    305.83839   -26.482046   0.99502152 
+   65000   -3308.8676    652.86466   -3961.7322    749.90861    14947.123   -19660.254    300.85517    136.75536   0.98513082 
+   66000   -3298.4838    654.23713   -3952.7209    736.72641    14965.464   -19659.748    301.48763   -130.65309    0.9931552 
+   67000   -3333.1479    674.93693   -4008.0849    702.12741    14947.279   -19661.338    311.02659   -1078.8851   0.98838329 
+   68000   -3278.0242    668.63576     -3946.66    688.83538    15019.323    -19658.79    308.12286    -831.5252    0.9857515 
+   69000   -3316.8045    648.51037   -3965.3149    701.22978    14992.019   -19661.247    298.84861   -1072.5124   0.97445521 
+   70000   -3349.0176    670.22471   -4019.2424    750.02725     14886.77   -19658.826    308.85508   -16.730915   0.99830305 
+   71000   -3371.1933     639.5987    -4010.792    775.22378     14868.66   -19658.897    294.74191    694.31109    1.0189707 
+   72000   -3355.7001    641.65852   -3997.3586    739.74012    14917.846   -19658.191    295.69112   -268.62285    1.0154814 
+   73000    -3376.499    633.34827   -4009.8473    728.45963    14919.091   -19660.755    291.86157   -1056.8005   0.98899494 
+   74000    -3386.081    644.38668   -4030.4677    749.61041    14877.149   -19661.706    296.94832   -191.36624   0.99857607 
+   75000   -3358.8629    640.51413    -3999.377    789.26274    14864.461   -19658.184    295.16376    505.51476     1.008853 
+   76000   -3388.8683    654.12881   -4042.9971    804.39569    14804.781   -19657.153    301.43772    1297.3519    1.0373216 
+   77000   -3357.1653    669.61102   -4026.7764     759.9809    14870.965   -19662.538    308.57228     317.9752    1.0180531 
+   78000   -3381.1822    630.48763   -4011.6698    733.10358    14913.112   -19659.789    290.54331   -684.10012   0.99462945 
+   79000   -3326.1204    663.99093   -3990.1113    732.60198    14935.007   -19660.353    305.98241    -135.8725    0.9945486 
+   80000   -3379.6217    656.04765   -4035.6693    751.71458    14869.506   -19662.118    302.32196    56.565926     1.024412 
+   81000   -3357.5334    641.77888   -3999.3123    739.88923    14916.649   -19661.458    295.74659   -653.71401    1.0009198 
+   82000   -3334.4311    657.29638   -3991.7275    747.59119    14918.339   -19661.799    302.89741    251.73339    1.0047823 
+   83000   -3417.3168    628.27286   -4045.5897    719.93427    14889.812   -19657.317     289.5227   -996.00116   0.99798083 
+   84000   -3394.3696    649.15959   -4043.5291    763.98012    14847.394   -19657.368    299.14779   -454.13625   0.98529844 
+   85000   -3324.7667     690.5945   -4015.3612    793.73448    14844.258   -19657.275    318.24195     976.7504    1.0107195 
+   86000   -3381.9285    663.55685   -4045.4854    796.69708    14815.479   -19659.947    305.78238    1000.4997    1.0132057 
+   87000   -3378.8578    675.88866   -4054.7465    755.04157    14847.331   -19660.783    311.46516   -516.90953    1.0023501 
+   88000   -3346.2594    664.68172   -4010.9411    797.70685    14850.756   -19662.047    306.30075    661.14928   0.99465633 
+   89000   -3324.8167    658.82016   -3983.6368    682.94666    14992.076   -19660.096     303.5996   -941.73884     1.008544 
+   90000    -3323.619    653.91771   -3977.5367    718.47403    14963.289   -19661.073    301.34044   -784.33167   0.97956151 
+   91000   -3360.1679    635.52364   -3995.6916    762.08329    14896.628   -19658.028    292.86403    -203.5482   0.98030647 
+   92000    -3333.994    666.22741   -4000.2214    780.85767    14874.475   -19658.425    307.01304    267.99257   0.97467696 
+   93000   -3330.4971    651.12942   -3981.6265    733.87532    14940.996     -19659.1    300.05553   -526.24523   0.98893131 
+   94000   -3354.5817    664.39741   -4018.9791    754.99855    14882.393   -19659.307    306.16973   -780.32893   0.96077912 
+   95000   -3312.1413    655.16877   -3967.3101    716.81709    14972.147   -19659.775    301.91696   -492.99968    1.0003736 
+   96000   -3334.6146    665.03826   -3999.6528     782.1841    14873.628   -19657.366    306.46505    866.90593    1.0094511 
+   97000   -3360.8095    640.85175   -4001.6612    762.98405    14892.357    -19659.69    295.31934    170.74108    1.0117919 
+   98000   -3317.8301     656.1979    -3974.028    784.12965    14901.217   -19661.303     302.3912    502.89547   0.98625233 
+   99000   -3365.3336    620.04757   -3985.3812    725.83981    14947.068   -19660.647    285.73229    -599.5875   0.98754724 
+  100000   -3424.2223    625.13175    -4049.354    784.54333    14823.791    -19659.33     288.0752     236.8686    1.0178446 
+  101000   -3384.9158    635.04518    -4019.961    718.59682    14919.391   -19660.143    292.64354   -585.17723    1.0203038 
+  102000     -3389.21    642.27452   -4031.4845    756.97025    14870.747     -19661.6    295.97499   -71.057469     1.003558 
+  103000   -3382.5023    653.83898   -4036.3412    805.70766    14815.581   -19661.431    301.30416    1269.1149    1.0321631 
+  104000   -3394.9283    648.60109   -4043.5294    753.89542    14861.136   -19661.466    298.89042    304.11019    1.0292524 
+  105000    -3359.698    662.48213   -4022.1802    728.98523    14905.232   -19660.332    305.28712   -465.30457    1.0161266 
+  106000   -3354.9197    647.65812   -4002.5778    805.62025    14847.558   -19658.489    298.45588      1173.77    1.0026531 
+  107000   -3320.6917      684.932   -4005.6237    725.70763    14926.639   -19660.362    315.63254   -482.72539   0.99773376 
+  108000   -3392.2613    651.11147   -4043.3728    805.84675    14805.912   -19657.462    300.04726     809.6814    1.0090936 
+  109000   -3344.4238    651.61485   -3996.0386    739.02643    14919.441   -19658.097    300.27923   -436.46078   0.99540243 
+  110000   -3347.1202    649.42072   -3996.5409    770.11624     14887.39   -19658.593    299.26812     330.9828   0.99991918 
+  111000   -3353.7911    667.73954   -4021.5306    672.89881    14963.638   -19661.828    307.70986   -1882.6261   0.98797331 
+  112000   -3350.3916    647.27266   -3997.6642    756.63903    14901.965   -19659.112    298.27825   -238.23736   0.98791398 
+  113000   -3309.2625    650.72133   -3959.9838    710.21281     14984.97   -19658.662    299.86747    -158.9845    1.0074867 
+  114000   -3384.6902    630.89701   -4015.5872     762.8435    14879.769   -19659.874    290.73197    111.63981     1.000779 
+  115000   -3287.8822    694.22546   -3982.1077    716.31133    14956.653    -19657.98    319.91518   -1156.6803   0.96768463 
+  116000    -3315.983    656.47561   -3972.4586    795.74337     14890.57   -19661.354    302.51918    753.65832   0.99129117 
+  117000    -3348.667    625.25174   -3973.9187    790.55913    14892.915   -19661.033    288.13049    566.42984   0.98705817 
+  118000   -3366.9224    635.82586   -4002.7482    755.38856    14899.869   -19662.229    293.00329   -198.51408    1.0009907 
+  119000   -3305.0654    660.63677   -3965.7021    711.52258    14979.052   -19658.369    304.43674   -86.614123    1.0165993 
+  120000   -3417.3375    622.00605   -4039.3435    727.77649    14893.102   -19663.165    286.63481   -293.14217    1.0251268 
+  121000    -3357.918    674.81593   -4032.7339    727.11428    14898.167   -19660.766    310.97082   -633.79575    1.0079808 
+  122000   -3360.3317    665.07838   -4025.4101    759.26263    14874.623   -19662.174    306.48354    151.45003    1.0213944 
+  123000   -3412.0181    640.67875   -4052.6968    766.08001     14839.24   -19660.259    295.23962    205.95885    1.0205044 
+  124000   -3278.8311    635.89219   -3914.7233    671.15345    15070.182   -19658.449    293.03386   -1183.6781   0.98797871 
+  125000   -3386.4029    640.18891   -4026.5918    784.78353    14843.728   -19659.099    295.01389    325.74695    1.0026185 
+  126000   -3433.9016    622.38584   -4056.2875    727.37366    14876.347   -19663.451    286.80982   -1038.9896   0.99778985 
+  127000   -3349.3076     655.0774    -4004.385    763.37375     14883.51   -19656.035    301.87485    -218.4718   0.98529401 
+  128000   -3339.0931    626.19766   -3965.2907    720.96067    14969.801   -19659.646     288.5664   -859.58403   0.97831242 
+  129000   -3346.5322    680.51576    -4027.048    771.13094    14859.986   -19661.265    313.59744      324.004    1.0028283 
+  130000   -3439.7255     635.6154   -4075.3409    805.01634    14776.315   -19661.649    292.90631   -115.49488   0.99844891 
+  131000   -3307.7761    691.75317   -3999.5293    755.30916    14905.425   -19663.215     318.7759    81.880397    1.0031868 
+  132000   -3388.2977    654.22524   -4042.5229    747.15553     14867.45    -19660.76    301.48216    190.52151    1.0254334 
+  133000     -3384.94    654.35668   -4039.2967     748.8742    14870.882   -19661.092    301.54273   -541.01657    1.0071557 
+  134000   -3407.6402    624.84343   -4032.4836    774.97903    14849.539   -19661.683    287.94234    133.81081    1.0071177 
+  135000   -3359.6634    670.10754    -4029.771    756.31413    14870.242   -19659.474    308.80109    63.113655    1.0093123 
+  136000    -3382.261    630.92636   -4013.1873    734.67421     14905.21   -19659.114    290.74549   -1083.8007   0.98719851 
+  137000   -3365.9813    634.50886   -4000.4901    741.17998    14915.079   -19659.506    292.39639   -187.81356   0.99987926 
+  138000   -3353.7085    646.75511   -4000.4636    815.12165    14837.948   -19657.096    298.03975    1649.4459    1.0237904 
+  139000   -3380.2196     634.4666   -4014.6862    742.16735     14900.35   -19660.374    292.37692   -319.39752    1.0125335 
+  140000   -3330.5989     657.0196   -3987.6185    752.66316    14914.623   -19659.716    302.76986   -318.68873   0.98117194 
+  141000   -3367.4498    603.19547   -3970.6452     824.1362     14862.08   -19660.738    277.96646    1438.5379   0.98658599 
+  142000   -3330.7577    668.74521   -3999.5029    664.85502    14989.466   -19657.795     308.1733   -1862.2996   0.98495754 
+  143000   -3381.7701    608.32915   -3990.0993    723.50214    14945.969    -19662.92    280.33218   -633.19689    1.0014092 
+  144000   -3410.3169    628.35826   -4038.6751    757.63746    14855.963   -19657.484    289.56205   -187.13502    1.0088411 
+  145000   -3365.3473    647.06629   -4012.4136     742.0013    14903.442   -19661.697    298.18315   -421.16208   0.99408582 
+  146000   -3376.8539    654.17852   -4031.0324    715.49185    14910.393   -19661.789    301.46063   -852.17172    1.0206474 
+  147000   -3257.5396    700.88336    -3958.423    732.69568    14967.053   -19661.415     322.9833    307.93031    1.0028674 
+  148000   -3370.6566    640.17598   -4010.8326    741.48808    14901.667    -19659.35    295.00793   -431.04255   0.99460872 
+  149000   -3417.4353    636.74525   -4054.1806    762.29561    14838.793   -19659.835    293.42697    170.63908    1.0357165 
+  150000   -3374.4532     645.7685   -4020.2217    740.60439    14897.529   -19661.726    297.58509   -284.00874    1.0080469 
+  151000    -3342.683    650.39477   -3993.0778    741.32188    14921.249   -19659.531    299.71699    265.34275    1.0307513 
+  152000   -3339.9678     666.9058   -4006.8736    781.55709    14865.062   -19658.412    307.32565    304.09161     0.999532 
+  153000   -3392.5258    654.42152   -4046.9474     755.1475    14853.388   -19658.578    301.57261   -139.79905    1.0098517 
+  154000   -3379.9628    643.77563   -4023.7385    810.93581    14822.067   -19661.222    296.66673    951.32837   0.99882612 
+  155000    -3387.157     653.5319   -4040.6889    719.87271    14896.957   -19660.533    301.16265   -1187.5171   0.99050682 
+  156000   -3337.9608    646.62242   -3984.5832     745.0894    14927.653   -19659.671     297.9786   -157.20261   0.99847283 
+  157000   -3355.7815    643.98662   -3999.7681    814.39316    14841.752   -19660.628    296.76397    1175.8758   0.99591594 
+  158000   -3278.6076    662.68104   -3941.2886    771.39393    14943.059   -19659.158    305.37879     646.7184   0.99937501 
+  159000   -3322.9035     673.4448   -3996.3483    816.50684     14843.74   -19660.696    310.33897    1420.1814    1.0216189 
+  160000   -3359.5945    662.50336   -4022.0979    753.49747    14881.129   -19662.166     305.2969    403.42443    1.0250673 
+  161000   -3340.2143    660.52013   -4000.7344    833.29527    14821.175   -19658.452    304.38299    1690.2541    1.0145823 
+  162000   -3315.1616    638.18042    -3953.342    733.51367    14969.511   -19659.934    294.08833   -11.410296    1.0148008 
+  163000   -3414.8517    660.56527    -4075.417    784.94697    14796.249   -19660.745    304.40379    717.17786    1.0296659 
+  164000   -3392.5227    635.49213   -4028.0149    744.10606    14885.663   -19659.894    292.84951   -484.79847    1.0092161 
+  165000   -3370.5939    635.64081   -4006.2347    735.69635    14914.837   -19659.221    292.91802   -366.20675    1.0176318 
+  166000   -3351.9259    662.73663   -4014.6625    754.47609    14887.005    -19659.53     305.4044    347.92099    1.0101698 
+  167000   -3324.8585     682.5223   -4007.3808    741.55118    14906.258    -19658.32     314.5221   -312.59063     0.994102 
+  168000   -3385.9671    608.49721   -3994.4643    799.73792    14864.419   -19661.057    280.40962    996.09172     1.017453 
+  169000   -3363.1368    666.31755   -4029.4543    798.24615    14831.781   -19662.556    307.05458    1171.7075    1.0158424 
+  170000   -3340.8253    654.42857   -3995.2538    695.60616    14966.164   -19660.825    301.57586   -1081.5065   0.99365107 
+  171000   -3369.9132    647.91166   -4017.8249    779.49077    14860.846   -19663.261    298.57271     439.1861    1.0224981 
+  172000   -3279.0991    675.98169   -3955.0807    808.81599    14890.264   -19657.617    311.50804    2078.4207    1.0214338 
+  173000   -3346.3465    634.06962   -3980.4161    706.77967    14969.535   -19661.012    292.19398   -500.64414    1.0095511 
+  174000   -3319.4978    675.05736   -3994.5551    752.95312    14909.169   -19659.612    311.08208   -164.78094   0.99105181 
+  175000   -3419.6514    623.99952   -4043.6509    719.50252     14892.82   -19659.434    287.55345   -1023.3189    1.0021013 
+  176000   -3365.6575    658.97556   -4024.6331    779.26542     14853.65   -19661.063    303.67121    452.22531    1.0169943 
+  177000   -3376.2528    638.11848   -4014.3713    731.62896    14909.638   -19659.342    294.05979   -880.97848   0.99373891 
+  178000   -3400.8487    673.42455   -4074.2732    832.06208    14749.718   -19659.167    310.32964    1337.4358    1.0166219 
+  179000   -3316.1651    661.15445   -3977.3195    781.57106    14898.739   -19661.801     304.6753    989.22559   0.99713614 
+  180000   -3363.0125    622.13259    -3985.145    735.01185    14936.549   -19660.757    286.69312   -724.92051   0.99852171 
+  181000   -3419.7374    649.38245   -4069.1199    728.39068    14859.398   -19659.343    299.25049   -1000.9797     1.001436 
+  182000   -3370.1782    639.49004   -4009.6683    740.02839    14907.731   -19660.171    294.69183   -233.58514    1.0045299 
+  183000   -3390.4796    626.61079   -4017.0904    826.51423    14812.674   -19659.793    288.75678    1627.8211    1.0217672 
+  184000   -3415.5959    649.88609    -4065.482    793.66482    14798.685   -19661.081    299.48258    417.93747    1.0033315 
+  185000   -3397.5662    630.39485    -4027.961    768.92995    14859.523   -19659.862    290.50056     383.4633     1.020639 
+  186000   -3418.3605    649.84969   -4068.2102    783.92147    14804.565   -19659.175     299.4658     72.04256    1.0115824 
+  187000   -3432.4487    585.95407   -4018.4028     786.2218     14852.57   -19659.276    270.02122    336.11138    1.0021074 
+  188000   -3373.1116    672.17332   -4045.2849    772.99626    14839.215    -19661.12    309.75305   -58.493651   0.98903714 
+  189000    -3295.273     668.9156   -3964.1886    703.61731    14987.479   -19657.926    308.25182   -799.25148   0.98864366 
+  190000   -3414.4996    625.65276   -4040.1524    783.95452    14836.123   -19662.015     288.3153    427.29632     1.016338 
+  191000     -3347.84    630.45947   -3978.2995    734.98451    14943.479   -19659.113    290.53034   -484.20843   0.98702195 
+  192000   -3377.5308     624.6704   -4002.2012    777.34284    14876.908   -19658.478     287.8626    393.02771   0.99136481 
+  193000   -3337.0899    656.75025   -3993.8402    771.40143      14890.2   -19658.528    302.64574    284.94044   0.99909588 
+  194000   -3373.4236    635.77963   -4009.2032    742.75456    14903.858   -19658.671    292.98199   -591.29578   0.98103585 
+  195000   -3338.2396    634.71832   -3972.9579    718.30184    14965.507   -19659.862    292.49292    -971.9023   0.97301737 
+  196000   -3384.8433    613.31046   -3998.1538    792.41129    14866.921   -19660.368    282.62768    849.20195     1.010842 
+  197000    -3364.543    656.04681   -4020.5898    728.40423    14911.697   -19662.873    302.32158    -558.1508    1.0033262 
+  198000   -3280.6737    667.84991   -3948.5237    721.09287    14984.947   -19657.751    307.76072   -372.17558    1.0083832 
+  199000   -3353.5271    646.52939   -4000.0565    763.56646    14890.737   -19658.516    297.93573    90.341544    1.0047352 
+  200000   -3429.7279    650.20138   -4079.9293    778.52437    14798.897   -19661.287    299.62787    450.35651    1.0265565 
+Loop time of 593.502 on 12 procs for 200000 steps with 1089 atoms
+
+Performance: 29.115 ns/day, 0.824 hours/ns, 336.983 timesteps/s
+93.0% CPU use with 12 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 250.43     | 272.64     | 290.68     |  84.1 | 45.94
+Bond    | 0.17363    | 0.32522    | 0.78092    |  39.2 |  0.05
+Kspace  | 131.23     | 148.53     | 171.54     | 115.0 | 25.03
+Neigh   | 21.673     | 21.699     | 21.732     |   0.4 |  3.66
+Comm    | 55.499     | 62.335     | 65.325     |  47.0 | 10.50
+Output  | 0.011747   | 0.012142   | 0.015849   |   1.0 |  0.00
+Modify  | 61.211     | 69.793     | 87.29      | 119.9 | 11.76
+Other   |            | 18.17      |            |       |  3.06
+
+Nlocal:        90.7500 ave          99 max          85 min
+Histogram: 3 0 2 1 1 1 2 1 0 1
+Nghost:        3840.92 ave        3901 max        3811 min
+Histogram: 5 0 1 1 1 1 1 1 0 1
+Neighs:        33120.1 ave       37893 max       30075 min
+Histogram: 2 1 1 3 2 1 1 0 0 1
+
+Total # of neighbors = 397441
+Ave neighs/atom = 364.95960
+Ave special neighs/atom = 2.0495868
+Neighbor list builds = 8482
+Dangerous builds = 4
+
+reset_timestep 0
+
+variable lambda equal ramp(1.0,0.0)
+variable minusl equal 1.0-v_lambda
+variable qC equal  0.48*v_lambda-0.24*(1.0-v_lambda)
+variable qH equal  0.06*(1.0-v_lambda)
+variable qF equal -0.12*v_lambda
+
+fix ADAPT all adapt/fep 100000     pair lj/cut/coul/long/soft lambda 2 4*5 v_minusl     pair lj/cut/coul/long/soft lambda 3 4*5 v_lambda     atom charge 1 v_qC     atom charge 2 v_qH     atom charge 3 v_qF     after yes
+
+thermo_style custom step etotal ke pe evdwl ecoul elong temp press density     v_lambda v_qC v_qH v_qF
+
+variable dlambda equal -0.05
+variable minusdl equal  0.05
+variable dqC equal  (0.48+0.24)*v_dlambda
+variable dqH equal -0.06*v_dlambda
+variable dqF equal -0.12*v_dlambda
+
+compute FEP all fep ${TK}     pair lj/cut/coul/long/soft lambda 2 4*5 v_minusdl     pair lj/cut/coul/long/soft lambda 3 4*5 v_dlambda     atom charge 1 v_dqC     atom charge 2 v_dqH     atom charge 3 v_dqF     volume yes
+compute FEP all fep 300     pair lj/cut/coul/long/soft lambda 2 4*5 v_minusdl     pair lj/cut/coul/long/soft lambda 3 4*5 v_dlambda     atom charge 1 v_dqC     atom charge 2 v_dqH     atom charge 3 v_dqF     volume yes
+
+fix FEP all ave/time 20 4000 100000 c_FEP[*] file fep10.fep
+
+dump TRAJ all custom 20000 dump.lammpstrj id mol type element xu yu zu
+dump_modify TRAJ element C H F H O
+
+run 2000000
+PPPM initialization ...
+  using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339)
+  G vector (1/distance) = 0.26835398
+  grid = 12 12 12
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.025279937
+  estimated relative force accuracy = 7.6129779e-05
+  using double precision FFTW3
+  3d grid and FFT values/proc = 1859 144
+FEP settings ...
+  temperature = 300.000000
+  tail no
+  lj/cut/coul/long/soft lambda 2-2 4-5
+  lj/cut/coul/long/soft lambda 3-3 4-5
+  1-1 charge
+  2-2 charge
+  3-3 charge
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12
+  ghost atom cutoff = 12
+  binsize = 6, bins = 4 4 4
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair lj/cut/coul/long, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (2) pair lj/cut/coul/long/soft, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (3) neighbor class addition, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 17.62 | 17.63 | 17.63 Mbytes
+Step TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Density v_lambda v_qC v_qH v_qF 
+       0   -3429.7922    650.20138   -4079.9936    778.52437    14663.799   -19526.253    299.62787    652.44739    1.0265565            1         0.48            0        -0.12 
+    1000    -3316.147     658.1231   -3974.2701    736.85109    14807.902   -19523.733    303.27838   -374.05834   0.98874986       0.9995      0.47964        3e-05     -0.11994 
+    2000   -3346.1753    662.04028   -4008.2156     772.1381     14740.56   -19523.952    305.08351    230.29372   0.99048821        0.999      0.47928        6e-05     -0.11988 
+    3000   -3395.5137    623.68458   -4019.1983    758.32054     14742.14   -19523.896    287.40831    62.534607   0.99632008       0.9985      0.47892        9e-05     -0.11982 
+    4000   -3407.0775    605.53996   -4012.6174    747.45276     14762.93   -19526.467    279.04685   -492.73002    1.0001818        0.998      0.47856      0.00012     -0.11976 
+    5000   -3315.5869    667.24823   -3982.8351    724.51674    14810.461    -19522.26    307.48345    -534.4498   0.99131131       0.9975       0.4782      0.00015      -0.1197 
+    6000    -3407.633    668.39348   -4076.0265    764.76222     14681.94   -19526.786    308.01121   -66.777361    1.0153356        0.997      0.47784      0.00018     -0.11964 
+    7000   -3347.0654    655.01919   -4002.0846    762.70996    14755.155     -19525.1    301.84803     524.3365    1.0134287       0.9965      0.47748      0.00021     -0.11958 
+    8000   -3388.4634    672.62935   -4061.0928    801.69089    14658.926   -19526.326     309.9632    941.71243    1.0157886        0.996      0.47712      0.00024     -0.11952 
+    9000   -3349.0774    651.73515   -4000.8126    714.79969    14806.582   -19525.625    300.33467   -951.30645   0.99889458       0.9955      0.47676      0.00027     -0.11946 
+   10000   -3344.2617    671.03066   -4015.2923     748.1027     14761.18    -19527.63    309.22649   -217.88653   0.99331505        0.995       0.4764       0.0003      -0.1194 
+   11000   -3388.9249     630.6195   -4019.5444    781.24009    14720.119   -19525.396    290.60409    647.52766     1.018833       0.9945      0.47604      0.00033     -0.11934 
+   12000   -3316.6725    674.94198   -3991.6145    740.21313    14790.934    -19526.62    311.02891    247.56906    1.0229001        0.994      0.47568      0.00036     -0.11928 
+   13000   -3331.0683    694.54026   -4025.6086    743.59379    14754.047   -19528.066    320.06025   -269.57483    1.0012756       0.9935      0.47532      0.00039     -0.11922 
+   14000   -3372.8192    654.88878    -4027.708    879.85374    14613.357   -19525.419    301.78793    2565.0727    1.0214491        0.993      0.47496      0.00042     -0.11916 
+   15000   -3394.0234    632.76675   -4026.7901    741.28147    14754.354   -19525.677    291.59359   -121.18489    1.0106721       0.9925       0.4746      0.00045      -0.1191 
+   16000   -3380.2598    621.41848   -4001.6783    764.34931    14754.516   -19524.847    286.36404     283.5008    1.0142803        0.992      0.47424      0.00048     -0.11904 
+   17000   -3343.1928    643.01398   -3986.2067    766.74629    14769.036   -19525.243    296.31575    574.08533    1.0086823       0.9915      0.47388      0.00051     -0.11898 
+   18000   -3283.0501    695.20455   -3978.2547    719.06398    14823.548   -19523.402    320.36638    -237.4498    1.0061319        0.991      0.47352      0.00054     -0.11892 
+   19000   -3356.1499    648.68202   -4004.8319    742.16729    14771.989   -19521.159    298.92771   -99.795964    1.0149363       0.9905      0.47316      0.00057     -0.11886 
+   20000   -3368.7851    671.11654   -4039.9016    769.60969    14710.973   -19524.276    309.26606    416.47459    1.0162699         0.99       0.4728       0.0006      -0.1188 
+   21000   -3299.5729     658.1902   -3957.7631     782.2327    14782.407    -19525.62     303.3093    1071.3053    1.0035771       0.9895      0.47244      0.00063     -0.11874 
+   22000    -3379.704    655.41174   -4035.1157    773.00058    14715.678    -19526.74    302.02892    -180.7041   0.97379694        0.989      0.47208      0.00066     -0.11868 
+   23000   -3332.7458    649.99945   -3982.7453    764.36913    14773.902   -19525.066    299.53482    221.18832   0.98295716       0.9885      0.47172      0.00069     -0.11862 
+   24000   -3332.7728    665.48827   -3998.2611    727.13455    14797.435   -19525.393    306.67242   -665.05711   0.99247118        0.988      0.47136      0.00072     -0.11856 
+   25000   -3331.4489     639.2815   -3970.7304    747.05129    14802.546   -19524.678    294.59573    74.514679   0.97949206       0.9875        0.471      0.00075      -0.1185 
+   26000   -3315.8965     676.6702   -3992.5667    736.52423    14793.158   -19526.328    311.82531   -268.41046    1.0064695        0.987      0.47064      0.00078     -0.11844 
+   27000   -3375.5744    637.93345   -4013.5078    808.70132    14697.848   -19526.133    293.97452    1264.2137    1.0237858       0.9865      0.47028      0.00081     -0.11838 
+   28000   -3330.9842    652.95273   -3983.9369    745.64061    14792.918   -19527.075    300.89576    147.37817    1.0073478        0.986      0.46992      0.00084     -0.11832 
+   29000   -3341.6179    679.50986   -4021.1277    748.47673    14747.938   -19522.419    313.13389   -408.78642    1.0010407       0.9855      0.46956      0.00087     -0.11826 
+   30000   -3425.7144    651.67542   -4077.3898     767.2653    14673.532   -19523.388    300.30714   -582.28209   0.99497661        0.985       0.4692       0.0009      -0.1182 
+   31000   -3375.7436    625.36405   -4001.1077    813.90981    14704.239   -19525.488    288.18225    947.74344   0.99482559       0.9845      0.46884      0.00093     -0.11814 
+   32000   -3336.3186    650.19288   -3986.5115    716.52359     14816.89   -19524.033    299.62395   -800.81289   0.99410777        0.984      0.46848      0.00096     -0.11808 
+   33000   -3342.8213    651.41861   -3994.2399    734.01766    14793.177    -19523.14     300.1888     -520.651   0.98979761       0.9835      0.46812      0.00099     -0.11802 
+   34000   -3330.6458    663.40144   -3994.0473    804.34206    14720.599   -19522.914    305.71076    1454.6935    1.0091323        0.983      0.46776      0.00102     -0.11796 
+   35000   -3363.7457    631.47365   -3995.2193    740.98515    14785.072   -19525.693     290.9977    -442.7447   0.98836742       0.9825       0.4674      0.00105      -0.1179 
+   36000   -3333.7323    653.45224   -3987.1845    747.00728    14788.459    -19526.52    301.12594      47.7627     1.006325        0.982      0.46704      0.00108     -0.11784 
+   37000   -3351.8495    666.97891   -4018.8284    741.08423     14759.72   -19525.933    307.35934     31.73107    1.0087614       0.9815      0.46668      0.00111     -0.11778 
+   38000   -3343.8362    629.03765   -3972.8738     772.3556    14776.905   -19527.508    289.87513    510.06236   0.99225864        0.981      0.46632      0.00114     -0.11772 
+   39000   -3305.2908     659.2338   -3964.5246    767.43662    14786.512   -19524.224    303.79022    534.33232   0.99994426       0.9805      0.46596      0.00117     -0.11766 
+   40000   -3325.7031    663.11915   -3988.8223    755.24634    14775.906   -19525.304    305.58068    165.20041    1.0079548         0.98       0.4656       0.0012      -0.1176 
+   41000   -3291.4732    684.67697   -3976.1502    727.97422    14814.226   -19524.298    315.51502    38.990536   0.99616134       0.9795      0.46524      0.00123     -0.11754 
+   42000   -3342.6418    652.58623    -3995.228    711.16249    14813.521   -19526.161    300.72686   -826.06443   0.99099131        0.979      0.46488      0.00126     -0.11748 
+   43000   -3313.3322    672.59457   -3985.9267    767.16527    14766.742   -19525.403    309.94717    383.68079    1.0085393       0.9785      0.46452      0.00129     -0.11742 
+   44000   -3428.0372    608.73228   -4036.7695    799.79542    14684.949   -19526.926    280.51795    831.71927    1.0158309        0.978      0.46416      0.00132     -0.11736 
+   45000   -3328.4628    617.08608   -3945.5489    706.65853    14866.473   -19523.234    284.36757   -588.77586   0.99537853       0.9775       0.4638      0.00135      -0.1173 
+   46000      -3320.1    661.62304    -3981.723    722.38962    14816.748   -19524.586    304.89124   -630.53844    1.0044489        0.977      0.46344      0.00138     -0.11724 
+   47000   -3362.2712    635.99723   -3998.2685    776.41216    14745.944   -19525.879    293.08227    485.97845    1.0008195       0.9765      0.46308      0.00141     -0.11718 
+   48000    -3431.041    626.32984   -4057.3708    769.63463    14694.175   -19525.316    288.62731   -718.26793   0.98948261        0.976      0.46272      0.00144     -0.11712 
+   49000   -3378.4163    643.75979   -4022.1761    804.11682    14694.209   -19523.892    296.65944    574.36439   0.99562959       0.9755      0.46236      0.00147     -0.11706 
+   50000   -3410.8796    624.62545    -4035.505    726.10793    14760.837   -19526.439    287.84189   -983.15774   0.98588725        0.975        0.462       0.0015       -0.117 
+   51000   -3368.8633    648.51216   -4017.3754     782.5394    14722.971   -19525.837    298.84944     255.6867    1.0052081       0.9745      0.46164      0.00153     -0.11694 
+   52000   -3379.8134    666.14958    -4045.963    767.93117    14707.672   -19524.484    306.97717   -46.940422   0.99723544        0.974      0.46128      0.00156     -0.11688 
+   53000    -3329.949    636.71965   -3966.6687    704.60146    14850.025   -19526.003    293.41517   -433.90206    0.9957406       0.9735      0.46092      0.00159     -0.11682 
+   54000   -3362.4983    651.35313   -4013.8514    726.67454    14780.979   -19525.184    300.15862   -1066.7919   0.98172403        0.973      0.46056      0.00162     -0.11676 
+   55000   -3316.7367     656.6822    -3973.419    726.86311     14819.68   -19522.789    302.61438   -154.49091   0.99973473       0.9725       0.4602      0.00165      -0.1167 
+   56000   -3383.7866    650.54316   -4034.3298    835.26767    14653.402   -19524.978    299.78537    1771.4942    1.0213965        0.972      0.45984      0.00168     -0.11664 
+   57000   -3380.5918    655.03015   -4035.6219    715.06536    14771.375   -19525.862    301.85308   -945.46119     1.017778       0.9715      0.45948      0.00171     -0.11658 
+   58000   -3285.1085    679.03204   -3964.1405    763.78495    14794.602   -19525.707    312.91371    738.34121    1.0193973        0.971      0.45912      0.00174     -0.11652 
+   59000   -3383.1902    646.53919   -4029.7294    743.72424    14746.758   -19524.461    297.94025   -400.77121     0.997158       0.9705      0.45876      0.00177     -0.11646 
+   60000   -3372.8575    630.38429   -4003.2418     706.4383    14811.313   -19525.246     290.4957   -1223.6281   0.98442882         0.97       0.4584       0.0018      -0.1164 
+   61000   -3364.0769    656.38825   -4020.4652    733.60422    14767.087   -19525.399    302.47892   -624.13233    1.0021088       0.9695      0.45804      0.00183     -0.11634 
+   62000   -3363.4388    643.84351   -4007.2823    714.86294    14794.356   -19522.586    296.69802   -1177.2723   0.97604606        0.969      0.45768      0.00186     -0.11628 
+   63000   -3357.1452    633.82803   -3990.9732    725.42496    14808.958   -19528.152    292.08265   -560.34586   0.99531003       0.9685      0.45732      0.00189     -0.11622 
+   64000   -3351.0093    655.53015   -4006.5394    743.00309    14772.095   -19524.391    302.08349    69.525463    1.0229829        0.968      0.45696      0.00192     -0.11616 
+   65000   -3389.3869     644.6015   -4033.9884    757.58401    14729.319   -19525.025    297.04732   -203.14996   0.99996086       0.9675       0.4566      0.00195      -0.1161 
+   66000   -3411.4509    648.36211    -4059.813    760.94038    14699.403   -19525.165    298.78029   -86.279433    1.0234949        0.967      0.45624      0.00198     -0.11604 
+   67000   -3372.1403    649.80109   -4021.9414    748.65888    14747.721   -19523.591    299.44341   -23.050003    1.0232867       0.9665      0.45588      0.00201     -0.11598 
+   68000   -3366.7295    649.67553    -4016.405     757.4636    14745.459   -19522.943    299.38555    352.56831    1.0170554        0.966      0.45552      0.00204     -0.11592 
+   69000   -3336.8573    647.22337   -3984.0807    733.21036    14804.514   -19526.261    298.25553    -590.6695   0.97265567       0.9655      0.45516      0.00207     -0.11586 
+   70000   -3316.2603    649.79453   -3966.0548    702.28433    14851.516   -19522.584    299.44038   -1013.1902   0.98758649        0.965       0.4548       0.0021      -0.1158 
+   71000    -3350.485    637.86214   -3988.3471    769.49962    14760.081    -19524.08    293.94166    499.54949    1.0127379       0.9645      0.45444      0.00213     -0.11574 
+   72000     -3425.23    651.32199    -4076.552    764.08908    14681.684   -19525.334    300.14427   -614.93543   0.98630289        0.964      0.45408      0.00216     -0.11568 
+   73000   -3323.1897    682.58763   -4005.7773    780.44227    14735.727   -19525.572    314.55221    584.97856   0.99422042       0.9635      0.45372      0.00219     -0.11562 
+   74000   -3398.6095    649.51796   -4048.1275    852.47055    14621.048   -19524.354    299.31294    1301.7124    1.0012092        0.963      0.45336      0.00222     -0.11556 
+   75000    -3388.388    649.26191   -4037.6499    692.79407    14791.815   -19526.196    299.19494   -1886.8985   0.96722783       0.9625        0.453      0.00225      -0.1155 
+   76000   -3342.9888    655.02935   -3998.0181    765.26425    14758.903    -19526.46    301.85271    187.72656   0.99551461        0.962      0.45264      0.00228     -0.11544 
+   77000   -3391.7096    616.16372   -4007.8733    748.60806        14762   -19521.519    283.94253   -180.84717    1.0017383       0.9615      0.45228      0.00231     -0.11538 
+   78000   -3373.2147    660.33815   -4033.5529    680.80035    14806.488    -19526.66    304.29913   -2098.0696   0.99004866        0.961      0.45192      0.00234     -0.11532 
+   79000   -3425.6424    651.87002   -4077.5125    758.85866    14685.515   -19526.916    300.39682    -515.6426    1.0134767       0.9605      0.45156      0.00237     -0.11526 
+   80000   -3389.3975    625.62185   -4015.0194    756.67958    14749.881   -19525.007    288.30105   -338.35455   0.97911517         0.96       0.4512       0.0024      -0.1152 
+   81000   -3348.6824    671.50319   -4020.1856    815.99464    14686.329   -19526.515    309.44424     1397.451    1.0117803       0.9595      0.45084      0.00243     -0.11514 
+   82000   -3332.8474    643.72061    -3976.568     752.5341    14788.359   -19523.001    296.64138    295.36459    1.0110442        0.959      0.45048      0.00246     -0.11508 
+   83000   -3413.6081    617.22958   -4030.8376    772.99259    14716.759   -19524.183     284.4337    151.07011    1.0022203       0.9585      0.45012      0.00249     -0.11502 
+   84000   -3366.2983    682.32294   -4048.6212     798.4511     14669.61   -19522.972    314.43023    452.34814   0.99692972        0.958      0.44976      0.00252     -0.11496 
+   85000   -3437.0694    621.00928   -4058.0787    792.37285    14672.445   -19526.594    286.17547    396.54017    1.0044991       0.9575       0.4494      0.00255      -0.1149 
+   86000   -3351.1839    685.83427   -4037.0182    796.65994    14689.512   -19527.393    316.04833    866.23593    1.0052393        0.957      0.44904      0.00258     -0.11484 
+   87000   -3388.3991    615.56167   -4003.9608    804.50352    14710.524   -19524.307    283.66509    1532.6393    1.0247219       0.9565      0.44868      0.00261     -0.11478 
+   88000   -3356.4128    653.09719     -4009.51    755.38704    14756.501   -19526.395    300.96232    294.97718     1.017813        0.956      0.44832      0.00264     -0.11472 
+   89000   -3349.1313    639.77118   -3988.9025    808.32616     14718.91   -19522.554    294.82139    844.65132    1.0066324       0.9555      0.44796      0.00267     -0.11466 
+   90000   -3275.5446     670.0201   -3945.5647    744.59841    14828.617   -19524.855     308.7608    553.36206    1.0128633        0.955       0.4476       0.0027      -0.1146 
+   91000   -3396.3359    673.28976   -4069.6257    778.36173    14671.093    -19524.17    310.26753    199.88341    1.0119483       0.9545      0.44724      0.00273     -0.11454 
+   92000   -3338.2026    677.50659   -4015.7092    766.27786    14736.888    -19525.76    312.21074    329.01655    1.0169114        0.954      0.44688      0.00276     -0.11448 
+   93000   -3267.6499    711.72625   -3979.3762    750.62511    14787.739    -19524.55    327.97996    221.87556   0.98177864       0.9535      0.44652      0.00279     -0.11442 
+   94000   -3326.2183    632.61946   -3958.8378     729.8182    14829.837   -19524.678    291.52571   -225.32829   0.99052306        0.953      0.44616      0.00282     -0.11436 
+   95000     -3318.84    685.35794   -4004.1979    755.58257    14762.741   -19526.738    315.82883     305.3872    1.0077178       0.9525       0.4458      0.00285      -0.1143 
+   96000   -3368.4322    643.97009   -4012.4022    771.32361    14734.952   -19525.508    296.75635    170.63879   0.99072037        0.952      0.44544      0.00288     -0.11424 
+   97000   -3405.9197    659.06255   -4064.9823    760.35626    14695.092   -19526.711     303.7113    -349.6084    1.0126042       0.9515      0.44508      0.00291     -0.11418 
+   98000   -3348.0375    623.30125   -3971.3387    725.85612    14823.654   -19526.199    287.23167   -417.72078   0.99941161        0.951      0.44472      0.00294     -0.11412 
+   99000   -3399.3902    605.62766   -4005.0179    709.75747    14807.817   -19526.037    279.08727   -935.51705   0.99768809       0.9505      0.44436      0.00297     -0.11406 
+  100000   -3338.2883    685.78371    -4024.072    752.07692    14743.655   -19525.485    316.02503    394.05297    1.0230751         0.95        0.444        0.003       -0.114 
+  101000   -3356.2635    660.83713   -4017.1006    752.30566    14748.838   -19524.632    304.52907    400.89311    1.0358089       0.9495      0.44364      0.00303     -0.11394 
+  102000   -3360.3048    663.38602   -4023.6908    710.03535    14784.689   -19522.697    305.70366   -752.12342    1.0145475        0.949      0.44328      0.00306     -0.11388 
+  103000   -3286.9816    677.53505   -3964.5167    721.76078    14829.395   -19522.686    312.22386   -92.745997    1.0066875       0.9485      0.44292      0.00309     -0.11382 
+  104000   -3348.8409    644.38983   -3993.2307    829.67067    14697.896   -19526.475    296.94977    1477.2794    1.0068707        0.948      0.44256      0.00312     -0.11376 
+  105000   -3313.4294    663.26462    -3976.694     742.4558    14797.287   -19523.188    305.64771   -181.56419   0.99998055       0.9475       0.4422      0.00315      -0.1137 
+  106000   -3358.8829    676.83243   -4035.7153    745.96473    14732.648   -19520.725    311.90007   -589.53861   0.99846236        0.947      0.44184      0.00318     -0.11364 
+  107000   -3447.8342    640.35856   -4088.1928    771.43821    14657.715   -19524.158    295.09207    167.54917    1.0241261       0.9465      0.44148      0.00321     -0.11358 
+  108000   -3397.5448    654.92292   -4052.4677    794.04645    14671.636   -19522.421    301.80367    293.10246    1.0004164        0.946      0.44112      0.00324     -0.11352 
+  109000   -3363.7341    632.51169   -3996.2458    778.13914    14739.756   -19521.527    291.47605    648.09827    1.0106829       0.9455      0.44076      0.00327     -0.11346 
+  110000   -3332.7648    624.00292   -3956.7677      829.954    14730.695   -19522.595    287.55501    1531.6721   0.99387773        0.945       0.4404       0.0033      -0.1134 
+  111000   -3425.9527    622.39375   -4048.3465    844.20473    14627.751   -19525.596    286.81347    1013.2218   0.99215689       0.9445      0.44004      0.00333     -0.11334 
+  112000   -3414.3586     661.7474    -4076.106    730.36685    14711.641   -19522.902    304.94854   -1237.8105   0.99130789        0.944      0.43968      0.00336     -0.11328 
+  113000   -3398.9333    656.98454   -4055.9178    805.21413    14655.257   -19521.411    302.75371    219.66354    0.9768123       0.9435      0.43932      0.00339     -0.11322 
+  114000   -3384.1992    660.42823   -4044.6275    854.24975    14621.641   -19523.691    304.34064    1199.6995   0.97452729        0.943      0.43896      0.00342     -0.11316 
+  115000   -3412.9575    670.34903   -4083.3065    749.70933    14685.647   -19523.485    308.91237   -1085.1606    0.9812358       0.9425       0.4386      0.00345      -0.1131 
+  116000   -3347.3787    651.81055   -3999.1893    818.06541    14703.369   -19525.204    300.36941    995.28414   0.98828879        0.942      0.43824      0.00348     -0.11304 
+  117000   -3340.9482    657.08243   -3998.0307    755.22527    14766.886   -19525.291    302.79882   -121.01111   0.98395341       0.9415      0.43788      0.00351     -0.11298 
+  118000    -3378.725    654.47885   -4033.2038    766.57808    14717.202   -19523.541    301.59902   -64.212477     1.009869        0.941      0.43752      0.00354     -0.11292 
+  119000   -3368.6603    666.62814   -4035.2884    759.71292    14722.917   -19523.547     307.1977   -85.972919    1.0009424       0.9405      0.43716      0.00357     -0.11286 
+  120000   -3370.2111     641.6914   -4011.9025    749.14131     14757.81   -19521.745    295.70627   -170.88196    1.0014179         0.94       0.4368       0.0036      -0.1128 
+  121000   -3376.3063    656.47521   -4032.7816     722.5844      14761.7    -19522.27      302.519   -1054.5956   0.98978411       0.9395      0.43644      0.00363     -0.11274 
+  122000   -3352.3946    661.41779   -4013.8124    713.87484    14789.467   -19522.488    304.79665   -731.12335     1.003422        0.939      0.43608      0.00366     -0.11268 
+  123000   -3398.9465    669.92092   -4068.8674    789.60536    14662.603   -19524.531    308.71509    301.60789    1.0094544       0.9385      0.43572      0.00369     -0.11262 
+  124000   -3420.2156    610.92661   -4031.1422    752.54797    14735.601   -19523.358    281.52914   -764.59727   0.98760053        0.938      0.43536      0.00372     -0.11256 
+  125000   -3374.3958    659.37428   -4033.7701    762.79388    14720.865    -19522.95    303.85495    100.04607   0.99248663       0.9375        0.435      0.00375      -0.1125 
+  126000   -3353.6653    653.29735   -4006.9627    803.82793    14709.397   -19523.925    301.05456    860.14666    1.0062619        0.937      0.43464      0.00378     -0.11244 
+  127000   -3433.7436    639.85396   -4073.5976    764.55834    14676.382   -19520.462    294.85954   -135.09769    1.0297424       0.9365      0.43428      0.00381     -0.11238 
+  128000   -3349.1681     650.4187   -3999.5868    738.32118    14784.995   -19526.112    299.72801    -454.1085    1.0054128        0.936      0.43392      0.00384     -0.11232 
+  129000   -3345.9133    653.04406   -3998.9573    712.39772    14808.349   -19524.932    300.93784   -712.05275    1.0042291       0.9355      0.43356      0.00387     -0.11226 
+  130000   -3396.5851     675.5545   -4072.1396    738.33555    14708.872   -19524.547    311.31117   -899.04933   0.99363257        0.935       0.4332       0.0039      -0.1122 
+  131000   -3382.2889    598.40116     -3980.69    716.62138    14822.911   -19525.002    275.75713   -509.72611    1.0048622       0.9345      0.43284      0.00393     -0.11214 
+  132000   -3359.7906    675.18473   -4034.9753    756.28915     14726.84   -19521.255    311.14077   -508.72305   0.99448082        0.934      0.43248      0.00396     -0.11208 
+  133000   -3350.3684    650.98923   -4001.3577    685.52478    14829.644   -19522.264    299.99093   -1496.5218   0.99072475       0.9335      0.43212      0.00399     -0.11202 
+  134000   -3444.6739    621.55687   -4066.2308     802.4654    14652.478   -19526.296    286.42782    79.349089   0.99504258        0.933      0.43176      0.00402     -0.11196 
+  135000   -3350.3037     665.9969   -4016.3006    795.56602    14706.807   -19524.107    306.90681    467.86147   0.99474872       0.9325       0.4314      0.00405      -0.1119 
+  136000   -3351.4316    665.02711   -4016.4587    742.43582    14758.197   -19521.941    306.45991   -502.84104   0.98376371        0.932      0.43104      0.00408     -0.11184 
+  137000   -3327.1937    669.64205   -3996.8357    729.19357    14791.592   -19523.528    308.58658   -845.49826   0.99038229       0.9315      0.43068      0.00411     -0.11178 
+  138000   -3343.2119    663.79763   -4007.0095    681.90152    14831.672   -19525.128    305.89334   -1352.2737     1.017572        0.931      0.43032      0.00414     -0.11172 
+  139000    -3392.488     656.7003   -4049.1883     814.8701    14652.215   -19522.648    302.62272      1151.21    1.0099373       0.9305      0.42996      0.00417     -0.11166 
+  140000    -3386.222    627.62694   -4013.8489    716.64457     14788.78   -19525.031    289.22504   -544.42365    1.0139284         0.93       0.4296       0.0042      -0.1116 
+  141000   -3353.4858    648.98048   -4002.4662    776.98087    14736.242    -19521.85    299.06525    360.60167    1.0067201       0.9295      0.42924      0.00423     -0.11154 
+  142000   -3358.6576    638.07084   -3996.7285    758.62336    14761.849    -19523.77    294.03784    377.18887    1.0005258        0.929      0.42888      0.00426     -0.11148 
+  143000   -3306.2853    643.08477   -3949.3701    720.20964    14848.539   -19522.313    296.34837   -599.53887   0.97315922       0.9285      0.42852      0.00429     -0.11142 
+  144000   -3370.8043    670.15027   -4040.9545    830.29135    14643.671   -19522.725    308.82078    1282.4964    1.0085257        0.928      0.42816      0.00432     -0.11136 
+  145000   -3313.9961    648.61878   -3962.6149    764.60705     14790.45   -19522.808    298.89857    568.25007   0.99938071       0.9275       0.4278      0.00435      -0.1113 
+  146000    -3398.549    628.85499    -4027.404     759.6628    14733.948    -19525.76    289.79096   -36.535154     1.014885        0.927      0.42744      0.00438     -0.11124 
+  147000   -3356.7714    628.06554   -3984.8369    776.20861      14757.9   -19524.717    289.42716    635.97928    1.0037219       0.9265      0.42708      0.00441     -0.11118 
+  148000   -3388.2212    669.53098   -4057.7522     829.8645    14630.974   -19524.166     308.5354    830.42589   0.99421435        0.926      0.42672      0.00444     -0.11112 
+  149000   -3382.6304    660.71799   -4043.3484    720.26133    14755.137   -19523.063    304.47417   -1476.0641   0.96947498       0.9255      0.42636      0.00447     -0.11106 
+  150000   -3379.6884    655.42636   -4035.1148    819.82293    14659.086   -19520.364    302.03566    462.68364   0.98432694        0.925        0.426       0.0045       -0.111 
+  151000   -3407.4169     623.2507   -4030.6676    763.08548    14723.626   -19523.327    287.20837   -67.865876   0.99928193       0.9245      0.42564      0.00453     -0.11094 
+  152000   -3323.1715    673.03968   -3996.2112    718.40708    14804.301   -19522.528    310.15229    -32.03858    1.0192211        0.924      0.42528      0.00456     -0.11088 
+  153000   -3367.4421    648.09548   -4015.5376    756.12911    14745.743   -19523.512    298.65742   -438.46788   0.99250895       0.9235      0.42492      0.00459     -0.11082 
+  154000   -3302.0794    663.40116   -3965.4805    749.94035    14800.288   -19523.017    305.71064    58.680347   0.98951888        0.923      0.42456      0.00462     -0.11076 
+  155000   -3346.1968    664.14131   -4010.3381    808.48499     14698.36   -19521.114    306.05171    965.83683   0.99637627       0.9225       0.4242      0.00465      -0.1107 
+  156000   -3397.0313    648.74332   -4045.7747    747.37043     14725.17   -19522.149    298.95596   -949.46995   0.98524904        0.922      0.42384      0.00468     -0.11064 
+  157000   -3352.2777    676.39899   -4028.6767    756.63194    14732.564   -19521.613    311.70034   -327.47223     1.002516       0.9215      0.42348      0.00471     -0.11058 
+  158000   -3336.0072    693.51675   -4029.5239    743.76504    14743.704   -19521.567    319.58859   -248.02512    1.0111463        0.921      0.42312      0.00474     -0.11052 
+  159000   -3369.4692    649.82878   -4019.2979    803.31423    14696.185   -19524.016    299.45616    1165.8012     1.037986       0.9205      0.42276      0.00477     -0.11046 
+  160000   -3405.4554    641.77409   -4047.2295    777.00062    14694.748   -19522.625    295.74438    765.83324    1.0320621         0.92       0.4224       0.0048      -0.1104 
+  161000   -3354.4094    659.01938   -4013.4288     741.8715    14766.676   -19525.437    303.69141   -103.47054    1.0100646       0.9195      0.42204      0.00483     -0.11034 
+  162000    -3459.597    622.54676   -4082.1438    764.32671    14677.831   -19526.584    286.88398   -364.67848    1.0135911        0.919      0.42168      0.00486     -0.11028 
+  163000   -3342.7265    642.87922   -3985.6057    710.13794    14824.568   -19524.193    296.25365   -399.08213    1.0217099       0.9185      0.42132      0.00489     -0.11022 
+  164000   -3348.2757    657.07772   -4005.3534    796.58285    14718.103   -19524.289    302.79665    751.34652   0.99430408        0.918      0.42096      0.00492     -0.11016 
+  165000   -3402.1726    652.23418   -4054.4068    780.98349    14683.109   -19523.422    300.56463   -91.286366   0.99372202       0.9175       0.4206      0.00495      -0.1101 
+  166000   -3431.8894    643.15997   -4075.0494    795.40699    14646.967    -19523.08    296.38302    148.54368    1.0024594        0.917      0.42024      0.00498     -0.11004 
+  167000   -3362.1672    665.31708   -4027.4843    804.77397    14690.664   -19526.451    306.59353    712.24478    1.0000822       0.9165      0.41988      0.00501     -0.10998 
+  168000   -3378.6599    650.53454   -4029.1945    747.70328     14742.54   -19522.196     299.7814   -340.06759    1.0008123        0.916      0.41952      0.00504     -0.10992 
+  169000   -3394.7073    631.67685   -4026.3841    734.86025    14758.671   -19524.583    291.09134   -532.26576    1.0080548       0.9155      0.41916      0.00507     -0.10986 
+  170000   -3365.3248    659.66508   -4024.9899    757.08363    14736.368   -19523.597    303.98896   -431.82803   0.98997987        0.915       0.4188       0.0051      -0.1098 
+  171000   -3349.0243    626.26169    -3975.286     747.4303    14793.918   -19522.832    288.59591   -187.75148    1.0011985       0.9145      0.41844      0.00513     -0.10974 
+  172000   -3340.5348    653.07443   -3993.6093    706.69627    14821.166   -19525.424    300.95184   -1102.1919   0.99359372        0.914      0.41808      0.00516     -0.10968 
+  173000   -3346.9603     634.1133   -3981.0736    716.17487    14820.729   -19524.646    292.21411   -883.44987   0.98861333       0.9135      0.41772      0.00519     -0.10962 
+  174000   -3342.0108    653.31618    -3995.327    815.25101    14707.542   -19522.346    301.06324    1155.3487   0.98981886        0.913      0.41736      0.00522     -0.10956 
+  175000   -3337.1018    637.29901   -3974.4008    793.44731    14749.893   -19522.927    293.68216    641.84795   0.98446229       0.9125        0.417      0.00525      -0.1095 
+  176000    -3399.797    628.18633   -4027.9833    689.88621    14802.896   -19525.329    289.48282   -1470.7976    1.0031823        0.912      0.41664      0.00528     -0.10944 
+  177000   -3370.0452    654.59188   -4024.6371    745.79767    14747.268   -19522.489    301.65112   -139.31464    1.0056489       0.9115      0.41628      0.00531     -0.10938 
+  178000    -3395.871    648.97035   -4044.8413    809.88209    14665.146   -19524.443    299.06058    1026.3139    1.0208347        0.911      0.41592      0.00534     -0.10932 
+  179000   -3391.2073    627.93205   -4019.1393    725.16351    14773.318   -19521.267    289.36565   -273.13807    1.0274096       0.9105      0.41556      0.00537     -0.10926 
+  180000   -3290.2305    664.92616   -3955.1566    751.22474      14808.5   -19522.522    306.41339    349.53609    1.0105907         0.91       0.4152       0.0054      -0.1092 
+  181000   -3322.0444    636.86473   -3958.9092    713.10795    14845.734    -19523.64    293.48203   -267.08135    1.0155891       0.9095      0.41484      0.00543     -0.10914 
+  182000   -3336.8835    642.71166   -3979.5951    701.55163     14837.72   -19524.463    296.17643   -289.65112    1.0360883        0.909      0.41448      0.00546     -0.10908 
+  183000    -3325.281    690.03902   -4015.3201    751.50692    14754.963   -19525.777    317.98598    -284.0166   0.98208552       0.9085      0.41412      0.00549     -0.10902 
+  184000   -3329.5248    630.90311   -3960.4279    736.96569    14819.328   -19520.635    290.73478     505.2161    1.0254573        0.908      0.41376      0.00552     -0.10896 
+  185000   -3390.3353    650.15173   -4040.4871    743.93929    14733.572   -19523.263    299.60499   -970.94493   0.98039348       0.9075       0.4134      0.00555      -0.1089 
+  186000   -3350.5145    669.22752   -4019.7421    717.76304    14776.208   -19519.389    308.39555   -1105.8521   0.98086416        0.907      0.41304      0.00558     -0.10884 
+  187000   -3416.7377    627.43269   -4044.1704    745.67549    14729.201   -19523.813    289.13553   -450.20779    1.0132798       0.9065      0.41268      0.00561     -0.10878 
+  188000   -3409.4984    680.70265   -4090.2011     841.2251    14588.034   -19523.283    313.68356     1198.299     1.013484        0.906      0.41232      0.00564     -0.10872 
+  189000   -3384.8435    647.20348   -4032.0469     786.6352    14699.443   -19524.257    298.24637    511.04662   0.99713299       0.9055      0.41196      0.00567     -0.10866 
+  190000   -3355.1841    621.08407   -3976.2681    732.17394    14804.043   -19518.358    286.20994    9.3027853    1.0203712        0.905       0.4116       0.0057      -0.1086 
+  191000   -3297.4562    666.74616   -3964.2023    761.23714    14793.259   -19522.223    307.25209    308.34266   0.99284651       0.9045      0.41124      0.00573     -0.10854 
+  192000    -3343.167    669.84381   -4013.0108    774.63164    14727.982   -19519.046    308.67956    336.92412    0.9829326        0.904      0.41088      0.00576     -0.10848 
+  193000   -3359.0651    686.84305   -4045.9082    686.67485    14784.919   -19524.119     316.5132   -1661.2957   0.98813886       0.9035      0.41052      0.00579     -0.10842 
+  194000   -3367.4482    644.62779    -4012.076    773.33512    14732.001   -19522.802    297.05943   -26.173251   0.99191645        0.903      0.41016      0.00582     -0.10836 
+  195000   -3306.4438    678.26221    -3984.706    733.34119     14799.29   -19521.798    312.55895   -587.68309   0.98588779       0.9025       0.4098      0.00585      -0.1083 
+  196000   -3355.9466    649.47573   -4005.4223     785.8821    14725.615   -19520.873    299.29347    1064.1922    1.0296516        0.902      0.40944      0.00588     -0.10824 
+  197000   -3375.7632    638.23597   -4013.9992    699.61836     14806.94   -19525.365    294.11393   -1210.3154   0.99968947       0.9015      0.40908      0.00591     -0.10818 
+  198000   -3370.5439    665.02638   -4035.5703    762.95438     14720.12   -19523.296    306.45957    90.290887    1.0116781        0.901      0.40872      0.00594     -0.10812 
+  199000    -3354.766    640.89559   -3995.6616    735.03103    14789.119   -19523.746    295.33954   -723.04483   0.98562346       0.9005      0.40836      0.00597     -0.10806 
+  200000    -3341.498    621.04683   -3962.5448    745.82942    14809.161   -19522.931    286.19278    132.34464    1.0001448          0.9        0.408        0.006       -0.108 
+  201000   -3366.1997    647.27648   -4013.4762    772.22752    14723.237   -19517.059    298.28001    136.77719    1.0010753       0.8995      0.40764      0.00603     -0.10794 
+  202000   -3384.4915    661.38031   -4045.8718    692.98569    14778.294   -19520.565    304.77938   -1570.4472    1.0043637        0.899      0.40728      0.00606     -0.10788 
+  203000   -3387.1437    640.46426    -4027.608    804.23332    14683.015   -19521.309    295.14078    1370.7451    1.0171696       0.8985      0.40692      0.00609     -0.10782 
+  204000   -3416.5284    634.97179   -4051.5002    775.43111    14689.651   -19520.072    292.60972    75.022387    1.0138968        0.898      0.40656      0.00612     -0.10776 
+  205000   -3388.8427    620.49161   -4009.3343    726.51029    14782.037   -19522.177    285.93692   -575.80439    1.0008819       0.8975       0.4062      0.00615      -0.1077 
+  206000   -3356.4766    637.90073   -3994.3773    799.85923    14722.315   -19520.858    293.95944    1270.8912    1.0119129        0.897      0.40584      0.00618     -0.10764 
+  207000    -3393.353    614.29602   -4007.6491    765.63007    14741.167   -19520.064    283.08184    199.24458    1.0108683       0.8965      0.40548      0.00621     -0.10758 
+  208000   -3327.0074    666.18644   -3993.1938    739.67289    14779.763    -19518.45    306.99416   -380.53573    1.0047745        0.896      0.40512      0.00624     -0.10752 
+  209000   -3403.1938    644.99107   -4048.1849     746.9517    14719.812    -19519.43    297.22684   -163.11502    1.0154155       0.8955      0.40476      0.00627     -0.10746 
+  210000   -3361.5406    648.07837    -4009.619    720.37397    14786.544   -19519.907    298.64954   -531.18556    1.0173811        0.895       0.4044       0.0063      -0.1074 
+  211000    -3379.887     638.4006   -4018.2876    792.15668    14709.286   -19522.617     294.1898    726.28659     1.009945       0.8945      0.40404      0.00633     -0.10734 
+  212000    -3415.812    669.56586   -4085.3778    807.55866    14623.525   -19519.599    308.55147    511.22805    1.0078535        0.894      0.40368      0.00636     -0.10728 
+  213000   -3357.7578    656.94884   -4014.7067       704.73    14799.729   -19522.329    302.73725   -1371.3214   0.99194304       0.8935      0.40332      0.00639     -0.10722 
+  214000   -3363.4793    651.20696   -4014.6863    702.96794    14799.303   -19521.282    300.09126   -1280.6685     1.001837        0.893      0.40296      0.00642     -0.10716 
+  215000   -3407.1726    624.90863   -4032.0812    820.47718    14667.168   -19523.724    287.97238     995.4324    1.0038351       0.8925       0.4026      0.00645      -0.1071 
+  216000   -3358.9325    660.62512   -4019.5577    738.35394    14758.418   -19520.262    304.43137   -268.97014    1.0026442        0.892      0.40224      0.00648     -0.10704 
+  217000   -3394.8586    651.72923   -4046.5878     790.0417    14683.106   -19523.411    300.33194    335.04945    1.0114677       0.8915      0.40188      0.00651     -0.10698 
+  218000   -3425.8794    633.94357   -4059.8229     749.4155    14707.966   -19521.582    292.13589   -358.23159    1.0211279        0.891      0.40152      0.00654     -0.10692 
+  219000   -3411.1122    651.90474   -4063.0169    788.44086    14668.313   -19524.271    300.41282    713.67322    1.0271909       0.8905      0.40116      0.00657     -0.10686 
+  220000   -3451.3476    627.06361   -4078.4112    736.31839     14702.28   -19522.042    288.96545   -894.36749    1.0092948         0.89       0.4008       0.0066      -0.1068 
+  221000   -3377.5306    655.68809   -4033.2187    728.23658    14754.271   -19519.513    302.15627   -319.88332     1.031956       0.8895      0.40044      0.00663     -0.10674 
+  222000   -3314.8986    631.61349   -3946.5121    684.75762    14884.909   -19521.151    291.06214   -1042.4323      1.00442        0.889      0.40008      0.00666     -0.10668 
+  223000   -3309.5177    647.32083   -3956.8385    780.45786    14773.997   -19517.452    298.30044    1252.4602    1.0222885       0.8885      0.39972      0.00669     -0.10662 
+  224000   -3325.2471    640.81424   -3966.0613    775.83114    14773.949    -19521.73    295.30206    537.44272   0.98331203        0.888      0.39936      0.00672     -0.10656 
+  225000   -3325.5203    659.51026   -3985.0306    721.36165    14806.444   -19518.765    303.91762   -159.28062    1.0103325       0.8875        0.399      0.00675      -0.1065 
+  226000   -3363.4938    652.34193   -4015.8357    710.29884    14789.377    -19520.46    300.61428   -632.63689    1.0015815        0.887      0.39864      0.00678     -0.10644 
+  227000   -3405.0434    657.09434   -4062.1378    819.55074    14636.145   -19523.529     302.8043     846.8473      1.02019       0.8865      0.39828      0.00681     -0.10638 
+  228000    -3403.796    640.34254   -4044.1385     755.7252    14717.473   -19520.591    295.08469   -52.113065    1.0208064        0.886      0.39792      0.00684     -0.10632 
+  229000   -3346.7767     646.9285   -3993.7052    799.46357    14720.434   -19519.563    298.11965    1105.0539   0.99872137       0.8855      0.39756      0.00687     -0.10626 
+  230000   -3359.4061    664.12213   -4023.5282    752.51166    14741.839   -19521.684    306.04287    230.86459    1.0235232        0.885       0.3972       0.0069      -0.1062 
+  231000    -3390.963    637.91819   -4028.8812    721.06332    14766.593   -19522.201    293.96749   -665.55555    1.0128407       0.8845      0.39684      0.00693     -0.10614 
+  232000   -3372.3355    648.83553   -4021.1711    683.30289    14814.091   -19521.037    298.99845   -1413.3843   0.99963544        0.884      0.39648      0.00696     -0.10608 
+  233000   -3326.0148    658.03002   -3984.0448    775.97971    14756.078   -19520.575    303.23549    559.84478   0.99702521       0.8835      0.39612      0.00699     -0.10602 
+  234000   -3340.3098    646.49989   -3986.8097    774.43702    14756.974   -19523.483    297.92214    530.03365    1.0062201        0.883      0.39576      0.00702     -0.10596 
+  235000   -3343.8974    645.82661    -3989.724    741.82257    14786.545   -19521.401    297.61188    4.5794193    1.0105883       0.8825       0.3954      0.00705      -0.1059 
+  236000   -3334.1997    655.61719   -3989.8169    675.82461    14851.107   -19521.571     302.1236   -1401.4254    1.0091552        0.882      0.39504      0.00708     -0.10584 
+  237000   -3419.8572    632.91814   -4052.7754    731.67232    14733.279    -19522.11    291.66335   -710.26522    1.0174871       0.8815      0.39468      0.00711     -0.10578 
+  238000   -3411.9991    623.67787    -4035.677    764.63652    14718.419   -19523.219    287.40522    309.87145    1.0118126        0.881      0.39432      0.00714     -0.10572 
+  239000   -3427.4732    668.58716   -4096.0603    839.89925    14580.714   -19519.866    308.10046    1044.2768    1.0150877       0.8805      0.39396      0.00717     -0.10566 
+  240000   -3391.8805    660.31954   -4052.2001    806.23563    14660.476   -19523.006    304.29055     336.8119    1.0099743         0.88       0.3936       0.0072      -0.1056 
+  241000   -3398.5341    675.50384    -4074.038    752.54875    14688.346   -19519.251    311.28783   -507.68388    1.0034986       0.8795      0.39324      0.00723     -0.10554 
+  242000   -3369.3974    645.01171   -4014.4091    823.41044    14679.681   -19520.921    297.23635    1278.4832    1.0037607        0.879      0.39288      0.00726     -0.10548 
+  243000   -3452.3648     652.8151   -4105.1799    772.02693    14639.202   -19520.873    300.83233    -497.2395    1.0062147       0.8785      0.39252      0.00729     -0.10542 
+  244000   -3424.8618    613.46916    -4038.331    789.98237    14688.034   -19521.429    282.70081    433.21215    1.0030578        0.878      0.39216      0.00732     -0.10536 
+  245000   -3356.9258    685.06309   -4041.9889       798.89    14677.481   -19521.852    315.69295    889.19509    1.0211786       0.8775       0.3918      0.00735      -0.1053 
+  246000   -3430.8884    656.54802   -4087.4364    792.31546     14639.85   -19523.389    302.55255   -80.921792    1.0014431        0.877      0.39144      0.00738     -0.10524 
+  247000   -3350.8793    618.63462   -3969.5139    739.78549    14806.191   -19518.761    285.08117    27.217353    1.0034536       0.8765      0.39108      0.00741     -0.10518 
+  248000   -3398.3385    649.77688   -4048.1154    745.07777    14723.998   -19519.573    299.43225   -378.75907    1.0061528        0.876      0.39072      0.00744     -0.10512 
+  249000   -3376.2087    643.47068   -4019.6793    760.82252     14735.41   -19520.053     296.5262    23.039524    1.0109066       0.8755      0.39036      0.00747     -0.10506 
+  250000     -3368.76     647.3605   -4016.1205    721.92508    14779.543   -19521.176    298.31872   -851.73563     1.000507        0.875         0.39       0.0075       -0.105 
+  251000   -3424.0017    645.85598   -4069.8577    761.75654    14686.793   -19522.269    297.62541     152.7439    1.0134493       0.8745      0.38964      0.00753     -0.10494 
+  252000   -3456.1643    652.65622   -4108.8205     742.6071    14667.439   -19523.286    300.75912   -1294.2922   0.99741329        0.874      0.38928      0.00756     -0.10488 
+  253000   -3343.1057    670.08865   -4013.1944    774.25191    14729.555   -19521.581    308.79238    217.36187    1.0017046       0.8735      0.38892      0.00759     -0.10482 
+  254000   -3329.2257    663.25423     -3992.48    799.95588    14724.421   -19522.361    305.64293    1116.8753   0.98967036        0.873      0.38856      0.00762     -0.10476 
+  255000   -3402.5458    638.39888   -4040.9447    825.57442    14649.576    -19519.79      294.189    649.83333   0.98718647       0.8725       0.3882      0.00765      -0.1047 
+  256000   -3344.4281    648.58839   -3993.0164    734.05353    14790.648   -19521.595    298.88457   -668.36033   0.98045825        0.872      0.38784      0.00768     -0.10464 
+  257000   -3439.0468    626.49804   -4065.5448    773.34545    14677.164    -19522.32    288.70482    326.15494    1.0219083       0.8715      0.38748      0.00771     -0.10458 
+  258000   -3418.7053    646.20233   -4064.9076    724.16188    14731.253       -19523    297.78501   -973.31829    1.0134667        0.871      0.38712      0.00774     -0.10452 
+  259000    -3404.575    633.02095   -4037.5959    766.28299    14712.065   -19521.626    291.71073    160.82865     1.015282       0.8705      0.38676      0.00777     -0.10446 
+  260000   -3368.4888    656.12667   -4024.6155    745.94848    14744.028   -19520.916    302.35838   -154.87153   0.99690483         0.87       0.3864       0.0078      -0.1044 
+  261000    -3310.543    658.96705     -3969.51    759.36413    14789.353   -19521.314     303.6673    598.10259    1.0063146       0.8695      0.38604      0.00783     -0.10434 
+  262000   -3324.5001    653.42332   -3977.9234     754.5204    14785.535   -19520.801    301.11261    354.39314    1.0187453        0.869      0.38568      0.00786     -0.10428 
+  263000   -3365.1551    656.20447   -4021.3595    732.95946    14764.541   -19521.823    302.39423   -587.22652    1.0014689       0.8685      0.38532      0.00789     -0.10422 
+  264000   -3410.7698    602.14197   -4012.9118    786.66579     14719.55   -19521.808    277.48098    577.08109    1.0113607        0.868      0.38496      0.00792     -0.10416 
+  265000   -3348.0133    637.64885   -3985.6622    718.61913    14815.245   -19522.545    293.84337   -442.78905     1.030109       0.8675       0.3846      0.00795      -0.1041 
+  266000   -3312.8203    661.70076   -3974.5211    752.81182    14788.158    -19519.34    304.92705    329.27129    1.0190121        0.867      0.38424      0.00798     -0.10404 
+  267000   -3341.8979    657.55598   -3999.4539    752.82784    14766.969   -19521.173    303.01704    647.07091    1.0326387       0.8665      0.38388      0.00801     -0.10398 
+  268000   -3313.8793    703.80386   -4017.6831    711.18243    14789.019   -19521.683    324.32913   -1021.0373    1.0008367        0.866      0.38352      0.00804     -0.10392 
+  269000   -3417.3038    631.14844   -4048.4523    738.50081     14731.17   -19522.544    290.84783   -183.24374    1.0186769       0.8655      0.38316      0.00807     -0.10386 
+  270000   -3343.0423    648.92482   -3991.9671     759.6891    14765.447   -19520.998     299.0396    299.09239    1.0158384        0.865       0.3828       0.0081      -0.1038 
+  271000    -3313.707    640.92577   -3954.6327    702.26544    14858.573   -19520.983    295.35345   -863.71963    1.0026388       0.8645      0.38244      0.00813     -0.10374 
+  272000    -3422.779    614.70102     -4037.48     789.1491      14689.3   -19521.218    283.26848    779.16333    1.0125167        0.864      0.38208      0.00816     -0.10368 
+  273000   -3374.7593    659.63149   -4034.3907    708.12376    14774.074   -19521.897    303.97348   -878.63959    1.0097242       0.8635      0.38172      0.00819     -0.10362 
+  274000   -3403.6116     657.4538   -4061.0654     680.4163    14776.458   -19522.545    302.96995   -2058.7885    1.0142503        0.863      0.38136      0.00822     -0.10356 
+  275000   -3369.4375     657.1454   -4026.5829    718.73491    14774.181   -19522.628    302.82783   -1167.3049   0.98836076       0.8625        0.381      0.00825      -0.1035 
+  276000   -3331.4349    668.10484   -3999.5398    707.25038    14812.281    -19523.33     307.8782   -778.98625   0.99332142        0.862      0.38064      0.00828     -0.10344 
+  277000   -3359.2922    640.11021   -3999.4024    740.87164    14774.782   -19521.346    294.97762   -246.83902    1.0138041       0.8615      0.38028      0.00831     -0.10338 
+  278000   -3228.1636    710.03919   -3938.2027    711.92577    14864.762   -19519.984    327.20252    130.65268    1.0015792        0.861      0.37992      0.00834     -0.10332 
+  279000   -3356.4682    656.17212   -4012.6403    793.69926    14711.825   -19522.491    302.37932    1038.2267    1.0134471       0.8605      0.37956      0.00837     -0.10326 
+  280000   -3319.5004     677.4605   -3996.9609    783.18244    14739.605   -19523.249    312.18951    852.27316    1.0172072         0.86       0.3792       0.0084      -0.1032 
+  281000   -3341.8595    641.82695   -3983.6864    766.75156    14757.155   -19516.835    295.76874    311.79566   0.98630993       0.8595      0.37884      0.00843     -0.10314 
+  282000   -3421.1682    641.50349   -4062.6717    787.99724    14661.442   -19521.276    295.61968    352.39816    1.0038689        0.859      0.37848      0.00846     -0.10308 
+  283000   -3363.3509    658.32104    -4021.672    735.83719    14759.994   -19521.081     303.3696    -979.1557   0.98420035       0.8585      0.37812      0.00849     -0.10302 
+  284000   -3371.8152     646.6998    -4018.515    715.91925    14780.734   -19519.646    298.01426   -862.06062   0.99821215        0.858      0.37776      0.00852     -0.10296 
+  285000    -3364.585     653.6649   -4018.2499    792.71523    14700.607   -19520.115    301.22394    341.47342   0.98869284       0.8575       0.3774      0.00855      -0.1029 
+  286000   -3379.0641    632.75013   -4011.8142    745.86236      14759.7   -19522.174    291.58593   -53.740645    1.0293055        0.857      0.37704      0.00858     -0.10284 
+  287000   -3298.1698    673.46291   -3971.6327    767.65768    14775.899   -19522.219    310.34732    336.02193   0.99738981       0.8565      0.37668      0.00861     -0.10278 
+  288000   -3377.7525    662.96541   -4040.7179    837.07048    14637.079   -19519.654    305.50983    1651.2403    1.0062123        0.856      0.37632      0.00864     -0.10272 
+  289000   -3390.5459    669.85559   -4060.4015    777.25556    14682.161   -19523.457    308.68498   -244.90472    1.0000391       0.8555      0.37596      0.00867     -0.10266 
+  290000   -3478.9641    624.57269   -4103.5368    788.82898    14628.251    -19522.86    287.81757   -465.19021    1.0058957        0.855       0.3756       0.0087      -0.1026 
+  291000   -3378.0282    659.34758   -4037.3758    768.18268    14711.766   -19522.436    303.84265    555.09504    1.0308614       0.8545      0.37524      0.00873     -0.10254 
+  292000   -3385.3009    673.50815    -4058.809    717.96196    14741.913    -19520.68    310.36817   -793.13887    1.0229894        0.854      0.37488      0.00876     -0.10248 
+  293000   -3407.4463    627.05429   -4034.5005    776.09541    14706.271   -19521.022    288.96115    93.793959    1.0110512       0.8535      0.37452      0.00879     -0.10242 
+  294000   -3393.5058    657.36205   -4050.8678    742.58047    14723.727   -19521.208    302.92767    -906.7926   0.98993961        0.853      0.37416      0.00882     -0.10236 
+  295000   -3415.5443    632.39156   -4047.9359    760.27382    14708.714   -19521.325    291.42069   -131.04902   0.99390103       0.8525       0.3738      0.00885      -0.1023 
+  296000   -3361.3194    640.91401   -4002.2334    777.30514    14739.339   -19521.703    295.34803   -120.21153   0.98010246        0.852      0.37344      0.00888     -0.10224 
+  297000    -3358.369    620.81748   -3979.1865    729.83929    14805.758   -19519.409    286.08709   -668.45269     0.978467       0.8515      0.37308      0.00891     -0.10218 
+  298000   -3377.2497    628.64932   -4005.8991    735.30794    14775.748   -19521.059    289.69618   -371.26155    1.0064145        0.851      0.37272      0.00894     -0.10212 
+  299000   -3411.8027    644.13932    -4055.942      836.704    14622.967   -19521.433    296.83433    907.75513   0.99633165       0.8505      0.37236      0.00897     -0.10206 
+  300000   -3354.6709    657.02682   -4011.6977    707.34274    14801.132   -19522.778    302.77319   -956.30007    1.0088254         0.85        0.372        0.009       -0.102 
+  301000   -3313.1281    661.77159   -3974.8997    725.95804    14816.269   -19520.066    304.95969   -102.30989    1.0151549       0.8495      0.37164      0.00903     -0.10194 
+  302000   -3300.7746    653.24012   -3954.0147    758.29475    14804.913   -19521.064    301.02819    845.47696    1.0244952        0.849      0.37128      0.00906     -0.10188 
+  303000   -3382.8946    625.19002   -4008.0846    781.88815    14724.205   -19517.704    288.10205    -151.6022    0.9739422       0.8485      0.37092      0.00909     -0.10182 
+  304000   -3344.9669    693.18298   -4038.1499    757.70595    14719.175   -19518.132    319.43479    284.11033    1.0121637        0.848      0.37056      0.00912     -0.10176 
+  305000   -3375.9762    647.68631   -4023.6625      799.631    14690.151   -19517.841    298.46886    630.78349    1.0106356       0.8475       0.3702      0.00915      -0.1017 
+  306000   -3311.0564    671.60262   -3982.6591    756.14261    14779.619   -19521.005    309.49006    500.78438    1.0126384        0.847      0.36984      0.00918     -0.10164 
+  307000   -3330.4497    635.00331    -3965.453     699.6935    14850.542   -19519.368    292.62425   -678.83071    1.0045318       0.8465      0.36948      0.00921     -0.10158 
+  308000   -3423.7284    656.45788   -4080.1863    774.75587    14662.583   -19520.415    302.51101    -82.53429    1.0029719        0.846      0.36912      0.00924     -0.10152 
+  309000   -3364.2007    663.08717   -4027.2878    787.71919    14696.118   -19515.582    305.56594    263.23474    1.0034066       0.8455      0.36876      0.00927     -0.10146 
+  310000   -3295.2246    681.23726   -3976.4619    749.12995    14787.087    -19518.76    313.92992   -129.05525   0.98292856        0.845       0.3684       0.0093      -0.1014 
+  311000   -3384.5849    659.59024   -4044.1752    746.56275    14729.574   -19522.409    303.95447   -648.79814   0.99230485       0.8445      0.36804      0.00933     -0.10134 
+  312000   -3385.0812     691.5077   -4076.5889    780.54525    14659.755    -19521.12    318.66278    459.95646    1.0293174        0.844      0.36768      0.00936     -0.10128 
+  313000   -3357.5317    663.49512   -4021.0268    779.10427    14719.305   -19521.833    305.75393    651.61407     1.015979       0.8435      0.36732      0.00939     -0.10122 
+  314000   -3350.7306    640.72231   -3991.4529    762.84918    14765.184   -19522.529     295.2597    108.00413    0.9927645        0.843      0.36696      0.00942     -0.10116 
+  315000   -3435.2974    613.95563    -4049.253     809.2281     14661.19    -19523.37    282.92499    668.66806    1.0017729       0.8425       0.3666      0.00945      -0.1011 
+  316000   -3326.5008    647.75238   -3974.2531    723.03533    14817.497   -19518.977    298.49931   -156.08861    1.0095324        0.842      0.36624      0.00948     -0.10104 
+  317000   -3372.0262    637.44622   -4009.4724    771.96673    14736.597   -19522.202    293.74999    522.64079    1.0104529       0.8415      0.36588      0.00951     -0.10098 
+  318000   -3300.7446    657.87043    -3958.615    726.10848    14832.695   -19521.138    303.16195    45.307772    1.0036776        0.841      0.36552      0.00954     -0.10092 
+  319000   -3340.6755    666.98016   -4007.6557    791.10226    14718.682   -19520.895    307.35992    1018.9872    1.0072877       0.8405      0.36516      0.00957     -0.10086 
+  320000   -3372.6848    647.20672   -4019.8915    729.70155    14767.293   -19519.835    298.24786   -952.70295   0.98158764         0.84       0.3648       0.0096      -0.1008 
+  321000   -3393.4435    617.60452   -4011.0481    792.05917    14714.189   -19521.019    284.60648    322.84391   0.98156465       0.8395      0.36444      0.00963     -0.10074 
+  322000   -3351.1181    654.09503   -4005.2131    783.44792    14729.217   -19521.391    301.42215    878.08003    1.0086315        0.839      0.36408      0.00966     -0.10068 
+  323000   -3349.6492    672.33249   -4021.9817    778.43392    14719.013   -19521.108     309.8264     80.94644   0.97525871       0.8385      0.36372      0.00969     -0.10062 
+  324000   -3456.0104    621.73952     -4077.75    784.19402    14651.412   -19519.052    286.51199    153.58933    1.0202682        0.838      0.36336      0.00972     -0.10056 
+  325000   -3398.4942     634.2815   -4032.7757    821.24184    14664.923   -19521.562    292.29162    1121.3756    1.0015281       0.8375        0.363      0.00975      -0.1005 
+  326000   -3403.2531    641.87101   -4045.1241    740.21443    14730.767   -19519.952    295.78904   -490.49484   0.99754785        0.837      0.36264      0.00978     -0.10044 
+  327000   -3352.7954    630.44701   -3983.2424    688.35143    14841.671   -19517.602     290.5246   -1182.1833   0.99610113       0.8365      0.36228      0.00981     -0.10038 
+  328000   -3404.4809    641.71884   -4046.1998    772.24506    14698.187    -19519.27    295.71892    241.55245    1.0271123        0.836      0.36192      0.00984     -0.10032 
+  329000   -3388.4175    659.62798   -4048.0455    731.57986    14738.821   -19521.446    303.97187   -797.66545    1.0142285       0.8355      0.36156      0.00987     -0.10026 
+  330000   -3350.4211    656.12562   -4006.5467    738.86048    14773.564     -19522.7    302.35789    114.52064    1.0240897        0.835       0.3612       0.0099      -0.1002 
+  331000   -3341.4218    661.15455   -4002.5763    772.39481    14741.104   -19520.688    304.67534    372.85313    1.0056301       0.8345      0.36084      0.00993     -0.10014 
+  332000   -3318.8821    664.84218   -3983.7243    722.96743    14806.234   -19517.453    306.37469    -524.8557   0.99991257        0.834      0.36048      0.00996     -0.10008 
+  333000   -3343.1483    621.55366    -3964.702    738.83005     14812.76    -19521.49    286.42634    211.97447    1.0137444       0.8335      0.36012      0.00999     -0.10002 
+  334000   -3359.5287    682.77104   -4042.2997    732.69569    14740.831   -19519.277    314.63672   -701.13592     1.001691        0.833      0.35976      0.01002     -0.09996 
+  335000   -3400.7018     616.6058   -4017.3076    761.76496    14734.446   -19517.718    284.14625   -130.02719     1.009425       0.8325       0.3594      0.01005      -0.0999 
+  336000   -3341.4893    666.37592   -4007.8652    742.14571     14763.77   -19520.467    307.08147   -312.03935   0.99970438        0.832      0.35904      0.01008     -0.09984 
+  337000   -3402.8092    640.93792   -4043.7471    770.33551    14698.384   -19516.945    295.35905    9.5453245   0.99632813       0.8315      0.35868      0.01011     -0.09978 
+  338000   -3344.0306    682.58878   -4026.6194    714.47877    14773.747   -19518.472    314.55274   -988.02268    1.0045847        0.831      0.35832      0.01014     -0.09972 
+  339000    -3385.626    648.01732   -4033.6433    789.84545    14691.662   -19520.768     298.6214    505.03094    1.0099203       0.8305      0.35796      0.01017     -0.09966 
+  340000   -3408.9549    657.78065   -4066.7356    821.32212     14627.33   -19521.451    303.12057    1230.7271    1.0166939         0.83       0.3576       0.0102      -0.0996 
+  341000    -3390.853    640.16602   -4031.0191     723.3958    14761.036   -19519.686    295.00334   -893.03101   0.99989003       0.8295      0.35724      0.01023     -0.09954 
+  342000   -3374.5224    619.99043   -3994.5128     679.3995    14841.751   -19519.377    285.70596   -1515.0632   0.99540175        0.829      0.35688      0.01026     -0.09948 
+  343000   -3273.0999    693.83861   -3966.9385    737.95016    14803.609    -19515.01    319.73692    138.61743   0.99139651       0.8285      0.35652      0.01029     -0.09942 
+  344000   -3309.6066    685.58231   -3995.1889     743.3423    14775.136   -19518.445    315.93222   -465.67518   0.98074718        0.828      0.35616      0.01032     -0.09936 
+  345000   -3387.2698    647.87101   -4035.1408    836.78947    14642.787   -19520.538    298.55398    1318.0803    1.0051928       0.8275       0.3558      0.01035      -0.0993 
+  346000   -3372.1647    669.48102   -4041.6457    795.12914    14677.867   -19519.725    308.51237    1098.5123     1.028097        0.827      0.35544      0.01038     -0.09924 
+  347000   -3358.8666     673.6207   -4032.4873     765.7517    14717.796   -19520.003    310.42003    368.30933    1.0169785       0.8265      0.35508      0.01041     -0.09918 
+  348000   -3340.4478    675.50473   -4015.9526    804.70447    14694.692   -19520.424    311.28824    666.89696    1.0095422        0.826      0.35472      0.01044     -0.09912 
+  349000    -3437.721    629.15233   -4066.8734    741.57662    14706.868    -19519.24    289.92798   -678.06311    1.0084464       0.8255      0.35436      0.01047     -0.09906 
+  350000   -3418.7914    633.77771   -4052.5691    744.26915    14722.278   -19521.483    292.05946   -285.07253     1.016612        0.825        0.354       0.0105       -0.099 
+  351000   -3339.0132    655.26028   -3994.2735    722.67194    14792.969    -19518.14    301.95913   -579.95668    1.0108415       0.8245      0.35364      0.01053     -0.09894 
+  352000   -3363.4163    657.51393   -4020.9303    820.95571    14669.106    -19519.51    302.99766    1549.1692    1.0185848        0.824      0.35328      0.01056     -0.09888 
+  353000   -3385.5285     632.4076   -4017.9361    767.09887    14726.253   -19520.674    291.42808   -40.359101    1.0096586       0.8235      0.35292      0.01059     -0.09882 
+  354000   -3359.0391    673.25926   -4032.2984    780.59238    14699.581     -19521.9    310.25348    772.08324    1.0293628        0.823      0.35256      0.01062     -0.09876 
+  355000   -3310.1631    682.65165   -3992.8148    785.14817    14733.743   -19518.863    314.58171     883.5792    1.0090099       0.8225       0.3522      0.01065      -0.0987 
+  356000   -3416.5419    628.38955   -4044.9314     789.7625     14678.22   -19520.638    289.57647    162.32108    0.9942584        0.822      0.35184      0.01068     -0.09864 
+  357000   -3334.7061    655.92039   -3990.6265    738.98465    14786.023   -19520.818    302.26332   -68.115198    1.0145721       0.8215      0.35148      0.01071     -0.09858 
+  358000    -3325.904    663.26804   -3989.1721    749.71556    14772.618   -19517.582    305.64929   -275.80514    0.9891986        0.821      0.35112      0.01074     -0.09852 
+  359000   -3365.9595    608.63806   -3974.5975    711.27234    14827.725   -19518.806    280.47453    -491.1243    1.0099652       0.8205      0.35076      0.01077     -0.09846 
+  360000   -3337.7275    662.93957    -4000.667    718.48801    14790.573   -19518.664    305.49792   -453.59893    1.0269073         0.82       0.3504       0.0108      -0.0984 
+  361000   -3366.0133    630.73224   -3996.7455    748.99881    14771.771   -19520.722    290.65604   -3.7719482    1.0132965       0.8195      0.35004      0.01083     -0.09834 
+  362000   -3340.5042    629.88159   -3970.3858    771.94012    14772.696    -19518.86    290.26404    593.60545    1.0087199        0.819      0.34968      0.01086     -0.09828 
+  363000   -3340.1793    657.51602   -3997.6954    722.19617    14796.146    -19520.37    302.99863   -409.22742    1.0105399       0.8185      0.34932      0.01089     -0.09822 
+  364000   -3357.4733    662.88912   -4020.3624    743.28142    14751.832   -19519.284    305.47467   -48.046881    1.0341667        0.818      0.34896      0.01092     -0.09816 
+  365000   -3413.0781    630.27829   -4043.3564     814.2299    14657.739    -19520.16    290.44685     1192.964    1.0248008       0.8175       0.3486      0.01095      -0.0981 
+  366000    -3252.877    689.12962   -3942.0067    745.11944    14824.863   -19516.311     317.5669    291.02138   0.97816781        0.817      0.34824      0.01098     -0.09804 
+  367000   -3312.8242    633.51671   -3946.3409    751.85035    14812.933   -19516.823    291.93919    99.188226   0.98037229       0.8165      0.34788      0.01101     -0.09798 
+  368000   -3353.6619    645.99311    -3999.655    791.47587    14721.781   -19518.255     297.6886    590.62274    1.0057705        0.816      0.34752      0.01104     -0.09792 
+  369000   -3408.7542    644.23984    -4052.994    801.80682    14661.356   -19520.968    296.88065    329.48773    1.0003931       0.8155      0.34716      0.01107     -0.09786 
+  370000   -3362.9839    667.19574   -4030.1796    736.86776    14747.663   -19519.596    307.45926   -515.81072    1.0014788        0.815       0.3468       0.0111      -0.0978 
+  371000   -3359.3676    652.77286   -4012.1404    801.12373    14704.634   -19519.775    300.81287    1105.9907    1.0162533       0.8145      0.34644      0.01113     -0.09774 
+  372000   -3357.3929    641.01405    -3998.407    760.39456    14755.255    -19518.43    295.39413    305.83969    1.0027163        0.814      0.34608      0.01116     -0.09768 
+  373000    -3334.335     685.8956   -4020.2306    742.53537    14754.563   -19520.226    316.07659   -140.89458    1.0088425       0.8135      0.34572      0.01119     -0.09762 
+  374000   -3375.4983    641.48296   -4016.9813    801.49315    14698.822   -19521.199    295.61022    1067.5994     1.027872        0.813      0.34536      0.01122     -0.09756 
+  375000   -3380.5127    664.73696   -4045.2497    735.76781    14737.094   -19521.893     306.3262   -587.66686   0.99905204       0.8125        0.345      0.01125      -0.0975 
+  376000   -3340.7124    643.75215   -3984.4646    742.95521    14783.911       -19517    296.65591   -385.96489   0.97658541        0.812      0.34464      0.01128     -0.09744 
+  377000   -3375.8808    633.38742   -4009.2682    747.20037     14761.28   -19520.993    291.87961    107.22505     1.011642       0.8115      0.34428      0.01131     -0.09738 
+  378000   -3307.5843    664.11424   -3971.6985    740.27315    14801.742   -19519.477    306.03924    3.5404179    1.0031676        0.811      0.34392      0.01134     -0.09732 
+  379000   -3308.0607    703.74377   -4011.8045    708.42867    14798.791   -19522.462    324.30144   -772.32604    1.0054039       0.8105      0.34356      0.01137     -0.09726 
+  380000   -3398.3322    634.85614   -4033.1883    765.54288    14718.115   -19520.245    292.55643   -40.457498     1.008697         0.81       0.3432       0.0114      -0.0972 
+  381000   -3377.9935    670.28604   -4048.2796    817.72544     14650.34   -19520.904    308.88335    1406.2783    1.0314224       0.8095      0.34284      0.01143     -0.09714 
+  382000   -3369.3941    647.10179   -4016.4959    728.94012    14767.754   -19521.074    298.19951   -369.87967    1.0185609        0.809      0.34248      0.01146     -0.09708 
+  383000    -3361.006    649.40981   -4010.4158    726.22709    14775.344   -19518.324     299.2631   -154.26931    1.0292412       0.8085      0.34212      0.01149     -0.09702 
+  384000   -3331.9934    641.45415   -3973.4476    772.74375    14766.731   -19521.354    295.59694    654.23085    1.0080875        0.808      0.34176      0.01152     -0.09696 
+  385000   -3326.4931    661.80431   -3988.2974    765.08128    14757.625   -19518.533    304.97477    436.50945    1.0002142       0.8075       0.3414      0.01155      -0.0969 
+  386000   -3293.4856    686.34183   -3979.8274    701.44842    14833.288   -19521.314    316.28222   -536.00061    1.0121276        0.807      0.34104      0.01158     -0.09684 
+  387000   -3422.6778    615.43869   -4038.1165    746.55335    14730.079    -19519.62    283.60842    228.20245    1.0186043       0.8065      0.34068      0.01161     -0.09678 
+  388000    -3327.729    658.98768   -3986.7167    735.12437    14793.284   -19520.908     303.6768   -247.86712    1.0229251        0.806      0.34032      0.01164     -0.09672 
+  389000   -3424.2038    659.04148   -4083.2452    809.74425    14621.704   -19520.657    303.70159    337.27175    1.0048802       0.8055      0.33996      0.01167     -0.09666 
+  390000   -3390.0372    687.01762   -4077.0548    765.17663    14673.522   -19520.754    316.59365   -201.39704     1.020491        0.805       0.3396       0.0117      -0.0966 
+  391000   -3382.5212    611.07143   -3993.5926    747.00683    14772.105   -19518.924    281.59588   -461.19151   0.98246478       0.8045      0.33924      0.01173     -0.09654 
+  392000   -3372.7063    643.52764   -4016.2339    748.53459    14749.826   -19520.174    296.55245   -255.76062   0.99898843        0.804      0.33888      0.01176     -0.09648 
+  393000   -3406.1937    650.95596   -4057.1497    784.10112    14673.033   -19519.403     299.9756    303.22386    1.0222007       0.8035      0.33852      0.01179     -0.09642 
+  394000   -3337.6478    656.85146   -3994.4993     737.9071    14785.132   -19522.099    302.69238   -81.181358   0.99900506        0.803      0.33816      0.01182     -0.09636 
+  395000    -3368.262    612.95891   -3981.2209    806.36814    14722.137    -19516.64    282.46568    1170.4391    1.0067393       0.8025       0.3378      0.01185      -0.0963 
+  396000   -3379.1612     628.3008    -4007.462    787.48837    14716.454   -19519.946    289.53558    708.72008    1.0163371        0.802      0.33744      0.01188     -0.09624 
+  397000   -3302.8138     681.9913   -3984.8051    695.91143    14832.344     -19518.9     314.2774   -309.22014    1.0258501       0.8015      0.33708      0.01191     -0.09618 
+  398000   -3379.7447    643.14223   -4022.8869     744.3429     14749.45   -19520.797    296.37485    -118.9653     1.021178        0.801      0.33672      0.01194     -0.09612 
+  399000   -3318.6805    650.88812   -3969.5686    755.94644    14787.987   -19518.617    299.94433    241.52321     1.009868       0.8005      0.33636      0.01197     -0.09606 
+  400000    -3405.366    620.72872   -4026.0947      764.171     14722.23   -19518.815    286.04618    44.357397    1.0027255          0.8        0.336        0.012       -0.096 
+  401000   -3319.1206    658.48709   -3977.6077    747.63936    14788.999   -19519.142    303.44612   0.39065561   0.99829788       0.7995      0.33564      0.01203     -0.09594 
+  402000   -3366.3335    642.09243   -4008.4259    713.43726    14790.963   -19518.792    295.89108   -1103.4375    1.0023707        0.799      0.33528      0.01206     -0.09588 
+  403000    -3348.416    648.10469   -3996.5207    742.15708    14772.192    -19517.47    298.66167   -49.207146    1.0000205       0.7985      0.33492      0.01209     -0.09582 
+  404000    -3430.798    640.24933   -4071.0473     758.5518    14684.045   -19517.854    295.04174    -176.6062    1.0079752        0.798      0.33456      0.01212     -0.09576 
+  405000   -3322.3155    667.97404   -3990.2895    761.78949    14759.721   -19517.177    307.81792    135.31249   0.99680085       0.7975       0.3342      0.01215      -0.0957 
+  406000   -3334.6408     624.0434   -3958.6842    718.42506    14836.227   -19518.561    287.57367   -999.11706   0.97927222        0.797      0.33384      0.01218     -0.09564 
+  407000   -3333.3391    662.39713   -3995.7362    784.45674    14728.657   -19514.653    305.24795     461.0619   0.98577223       0.7965      0.33348      0.01221     -0.09558 
+  408000   -3383.2681    644.91385    -4028.182    796.08184    14692.717   -19519.914    297.19125    414.87418   0.98044174        0.796      0.33312      0.01224     -0.09552 
+  409000    -3398.798    666.43423   -4065.2323    820.12344      14628.3    -19518.07    307.10834    758.39488    1.0089343       0.7955      0.33276      0.01227     -0.09546 
+  410000   -3354.3756    664.72695   -4019.1026    770.85335    14722.943   -19517.195    306.32159    376.70443   0.99767686        0.795       0.3324       0.0123      -0.0954 
+  411000   -3393.9093    638.38747   -4032.2967    780.04336    14702.792   -19519.338    294.18375    595.43784    1.0031502       0.7945      0.33204      0.01233     -0.09534 
+  412000   -3343.8477    651.20337    -3995.051    754.38939    14761.197   -19516.725    300.08961    93.714289    1.0111287        0.794      0.33168      0.01236     -0.09528 
+  413000    -3331.679    630.33409   -3962.0131    692.84975    14858.782   -19517.571    290.47256   -1316.7216   0.98005398       0.7935      0.33132      0.01239     -0.09522 
+  414000   -3411.5784    645.31501   -4056.8935    798.90486    14659.308   -19519.162    297.37612    1222.1515     1.019509        0.793      0.33096      0.01242     -0.09516 
+  415000   -3364.9431    636.97028   -4001.9134    776.83219     14733.76   -19517.753    293.53067    324.51595    1.0059349       0.7925       0.3306      0.01245      -0.0951 
+  416000   -3397.9232    636.97046   -4034.8936    731.16227    14749.264   -19519.545    293.53075   -1001.9023   0.97491237        0.792      0.33024      0.01248     -0.09504 
+  417000   -3349.3787    660.64275   -4010.0214    726.35404    14773.842   -19517.688     304.4395   -638.11112   0.99516544       0.7915      0.32988      0.01251     -0.09498 
+  418000   -3336.0164     660.6322   -3996.6486    734.69185    14782.974   -19521.101    304.43463    -327.5037    1.0022117        0.791      0.32952      0.01254     -0.09492 
+  419000   -3371.4655    638.31487   -4009.7804    726.84792    14772.858   -19514.825    294.15029   -666.20188    1.0142642       0.7905      0.32916      0.01257     -0.09486 
+  420000    -3389.772    620.77287   -4010.5448    751.86554    14751.778   -19518.515    286.06653   -18.402889   0.99967027         0.79       0.3288       0.0126      -0.0948 
+  421000   -3398.5981    683.60716   -4082.2052    778.79771    14654.082   -19518.803    315.02203    95.593743    1.0135327       0.7895      0.32844      0.01263     -0.09474 
+  422000    -3409.351    645.09887   -4054.4499    781.70738    14675.519   -19516.605    297.27651   -305.85499    0.9949527        0.789      0.32808      0.01266     -0.09468 
+  423000   -3349.3841     657.1411   -4006.5252    732.20351    14775.578   -19518.563    302.82585   -605.86873    0.9832146       0.7885      0.32772      0.01269     -0.09462 
+  424000    -3408.966    626.75178   -4035.7178    810.23067    14669.874   -19520.706    288.82175    1355.9669    1.0157113        0.788      0.32736      0.01272     -0.09456 
+  425000   -3339.6802    673.54721   -4013.2274    761.07412    14737.784   -19516.651    310.38617   -354.78069   0.99464218       0.7875        0.327      0.01275      -0.0945 
+  426000   -3383.0611    640.67983    -4023.741    737.02192    14752.028   -19517.718    295.24012   -677.20872   0.98669326        0.787      0.32664      0.01278     -0.09444 
+  427000   -3314.7757    696.42496   -4011.2007    750.37841    14752.208   -19518.672    320.92877    516.39013    1.0164259       0.7865      0.32628      0.01281     -0.09438 
+  428000   -3339.7443    678.97057   -4018.7148    738.25241    14757.016   -19520.164    312.88538   -609.74911   0.99932644        0.786      0.32592      0.01284     -0.09432 
+  429000   -3250.9068    700.95594   -3951.8628    715.22589     14844.16   -19515.398    323.01675   -433.15008   0.98544822       0.7855      0.32556      0.01287     -0.09426 
+  430000   -3374.3105    640.18508   -4014.4956    779.35393    14720.092   -19519.528    295.01213    866.07734    1.0288801        0.785       0.3252       0.0129      -0.0942 
+  431000   -3351.3507    680.42561   -4031.7763    740.15275    14743.068   -19518.821     313.5559   -539.20995    1.0138663       0.7845      0.32484      0.01293     -0.09414 
+  432000   -3357.7251    651.05213   -4008.7773    762.24555    14737.105    -19511.89    300.01992   -81.827982   0.99632567        0.784      0.32448      0.01296     -0.09408 
+  433000   -3359.3176    670.71626   -4030.0338    774.89898    14705.772   -19517.794     309.0816    778.72885    1.0154506       0.7835      0.32412      0.01299     -0.09402 
+  434000   -3306.4686     674.8221   -3981.2907    800.37072    14733.793   -19518.263    310.97367    1238.6106   0.99736332        0.783      0.32376      0.01302     -0.09396 
+  435000   -3356.8559    659.75482   -4016.6108    825.63954    14671.427   -19519.074    304.03032    595.23489   0.97926684       0.7825       0.3234      0.01305      -0.0939 
+  436000   -3361.6455    655.59484   -4017.2403    809.31729     14686.36    -19516.99     302.1133    1889.3902    1.0288974        0.782      0.32304      0.01308     -0.09384 
+  437000   -3326.8499    672.03027   -3998.8802    761.14419    14756.089   -19519.625    309.68713    882.66837    1.0292574       0.7815      0.32268      0.01311     -0.09378 
+  438000   -3344.0483    665.17246   -4009.2207    769.85542    14736.214   -19518.726    306.52689    276.93516    1.0037428        0.781      0.32232      0.01314     -0.09372 
+  439000   -3324.3189    672.89031   -3997.2092    747.73938    14768.109   -19517.381    310.08345    179.36105   0.99655994       0.7805      0.32196      0.01317     -0.09366 
+  440000   -3403.0596     663.8829   -4066.9425    807.10698    14638.629   -19516.624    305.93263    796.11437    1.0145284         0.78       0.3216       0.0132      -0.0936 
+  441000   -3328.0235    674.17292   -4002.1964    719.69971     14793.22    -19519.91    310.67451   -1381.6216   0.99253269       0.7795      0.32124      0.01323     -0.09354 
+  442000   -3333.7837    660.46175   -3994.2454    722.62469    14797.572   -19517.933    304.35609   -657.64039    1.0014721        0.779      0.32088      0.01326     -0.09348 
+  443000   -3350.1088    620.20508   -3970.3138    748.96928    14791.477    -19515.59    285.80488    55.920086    1.0057156       0.7785      0.32052      0.01329     -0.09342 
+  444000    -3393.387    650.05103    -4043.438    765.78678    14705.297    -19518.74    299.55858    517.14623    1.0396281        0.778      0.32016      0.01332     -0.09336 
+  445000   -3402.9709    640.43734   -4043.4083    814.18217    14658.012   -19519.466    295.12837    815.11423    1.0152786       0.7775       0.3198      0.01335      -0.0933 
+  446000   -3354.3222    665.02743   -4019.3496    804.90775    14690.141   -19519.737    306.46006    1017.0842    1.0109793        0.777      0.31944      0.01338     -0.09324 
+  447000      -3351.3    643.38768   -3994.6876    716.44225    14805.266   -19518.564    296.48796   -868.07999   0.99348612       0.7765      0.31908      0.01341     -0.09318 
+  448000   -3321.0295    682.97406   -4004.0036    754.62166    14756.567   -19518.656    314.73028   -24.917414    1.0006643        0.776      0.31872      0.01344     -0.09312 
+  449000   -3444.1061    630.03609   -4074.1422    768.56937    14671.764   -19517.836    290.33524   -285.99803    1.0111714       0.7755      0.31836      0.01347     -0.09306 
+  450000   -3352.4492    666.57379    -4019.023    695.47662    14800.021   -19518.599    307.17265   -1116.3049     1.020639        0.775        0.318       0.0135       -0.093 
+  451000   -3389.1903    653.35065    -4042.541    760.15321    14714.089   -19519.789    301.07913   -161.98763    1.0038049       0.7745      0.31764      0.01353     -0.09294 
+  452000   -3343.6157    663.37406   -4006.9897    758.31363    14749.183   -19519.626    305.69815    699.93965    1.0248192        0.774      0.31728      0.01356     -0.09288 
+  453000   -3385.6735    647.30471   -4032.9782    841.52618    14642.076   -19520.582    298.29302    1788.1866     1.018605       0.7735      0.31692      0.01359     -0.09282 
+  454000   -3363.2844    645.19374   -4008.4782     766.9756    14738.975   -19517.878    297.32023    463.16713    1.0235478        0.773      0.31656      0.01362     -0.09276 
+  455000   -3465.5059     608.3345   -4073.8404    737.76829    14703.489   -19518.667    280.33464   -1000.4331    1.0109275       0.7725       0.3162      0.01365      -0.0927 
+  456000   -3317.5919     648.1553   -3965.7472    751.28856    14798.566   -19517.885    298.68499    383.46463    1.0034493        0.772      0.31584      0.01368     -0.09264 
+  457000   -3336.7924    667.84435   -4004.6367    708.37498    14800.542   -19516.943    307.75816   -1202.2929     1.000246       0.7715      0.31548      0.01371     -0.09258 
+  458000   -3383.9109    622.18115   -4006.0921    746.77981    14763.953   -19519.718     286.7155     111.9435    1.0126177        0.771      0.31512      0.01374     -0.09252 
+  459000   -3382.7431    668.42623   -4051.1693    789.38623    14674.122    -19518.66     308.0263    717.49593    1.0195402       0.7705      0.31476      0.01377     -0.09246 
+  460000   -3355.0012    654.90675    -4009.908    740.60951    14763.648   -19518.645    301.79621   -450.80786    1.0021165         0.77       0.3144       0.0138      -0.0924 
+  461000   -3398.4434    646.60706   -4045.0505    779.55985     14689.11   -19519.382    297.97152    561.09639      1.02537       0.7695      0.31404      0.01383     -0.09234 
+  462000   -3313.7068    688.00715   -4001.7139     716.0191    14797.998   -19519.629    317.04964   -422.33903    1.0115545        0.769      0.31368      0.01386     -0.09228 
+  463000    -3398.629    656.32502    -4054.954    774.50941     14688.15   -19520.674    302.44978   -253.37587   0.99207995       0.7685      0.31332      0.01389     -0.09222 
+  464000   -3433.4215    615.25949    -4048.681    783.17757    14679.989   -19517.005    283.52583    769.98687    1.0246724        0.768      0.31296      0.01392     -0.09216 
+  465000   -3333.6631    667.03265   -4000.6957    785.83129    14725.814   -19516.141    307.38411    1495.4824    1.0360133       0.7675       0.3126      0.01395      -0.0921 
+  466000   -3384.8968    629.95134   -4014.8481    808.49268    14686.689   -19514.922    290.29618    469.15538   0.99654268        0.767      0.31224      0.01398     -0.09204 
+  467000   -3312.3548    659.77849   -3972.1333    687.25773    14856.057   -19518.947    304.04122   -772.11897    1.0172907       0.7665      0.31188      0.01401     -0.09198 
+  468000   -3368.3991    643.08871   -4011.4878    707.38818    14796.096    -19518.79    296.35018   -713.04631    1.0209248        0.766      0.31152      0.01404     -0.09192 
+  469000   -3364.8144    634.68266    -3999.497    815.93044    14700.868   -19519.062    292.47648    1589.9771    1.0172366       0.7655      0.31116      0.01407     -0.09186 
+  470000    -3364.618    664.45992   -4029.0779    746.31249    14739.009   -19517.896    306.19853    -115.8055    1.0133548        0.765       0.3108       0.0141      -0.0918 
+  471000   -3366.9667    620.79611   -3987.7628    666.38244    14860.183   -19519.165    286.07724   -1255.0828    1.0148866       0.7645      0.31044      0.01413     -0.09174 
+  472000   -3314.2569    690.45392   -4004.7108    777.99586    14732.312    -19519.96    318.17717    672.62824    1.0051099        0.764      0.31008      0.01416     -0.09168 
+  473000    -3370.827    660.23182   -4031.0588    789.94682    14693.594   -19518.807    304.25013    489.77109    1.0016397       0.7635      0.30972      0.01419     -0.09162 
+  474000   -3351.7167    657.42773   -4009.1444    748.39496    14752.015   -19514.835    302.95794   -430.05217   0.97905585        0.763      0.30936      0.01422     -0.09156 
+  475000   -3307.2803    706.02679   -4013.3071    823.47452    14678.738   -19520.357    325.35351     1993.814    1.0245351       0.7625        0.309      0.01425      -0.0915 
+  476000   -3328.1259    692.08926   -4020.2152    786.75126    14705.502   -19519.113    318.93078    164.36799   0.99855283        0.762      0.30864      0.01428     -0.09144 
+  477000   -3315.2594    666.93161    -3982.191    758.76274    14772.935   -19518.127    307.33755    337.88286   0.97959011       0.7615      0.30828      0.01431     -0.09138 
+  478000   -3464.9195    600.98429   -4065.9038    788.38932    14657.385   -19517.209    276.94749    106.96517     1.011825        0.761      0.30792      0.01434     -0.09132 
+  479000   -3372.8002    662.80488    -4035.605    755.89031    14721.792   -19517.813    305.43585   -197.37989    1.0067426       0.7605      0.30756      0.01437     -0.09126 
+  480000   -3286.3121    652.61705   -3938.9291    728.26916    14840.746   -19513.877    300.74107   -415.15636   0.97626689         0.76       0.3072       0.0144      -0.0912 
+  481000   -3323.5764     631.0158   -3954.5922    739.44774     14819.84   -19519.958    290.78671    266.72959   0.99596075       0.7595      0.30684      0.01443     -0.09114 
+  482000   -3328.4288    666.69953   -3995.1283    726.23557    14794.023   -19520.085     307.2306   -621.23822   0.99550837        0.759      0.30648      0.01446     -0.09108 
+  483000   -3352.0312    648.55363   -4000.5848    745.31872    14767.099   -19519.641    298.86855   -109.24736   0.99950765       0.7585      0.30612      0.01449     -0.09102 
+  484000   -3365.4502    636.58956   -4002.0398    768.74576    14740.606   -19518.095    293.35523    454.63498    1.0048468        0.758      0.30576      0.01452     -0.09096 
+  485000   -3312.6121    663.44188    -3976.054    823.87391    14711.205    -19518.31     305.7294    1668.3369    1.0155397       0.7575       0.3054      0.01455      -0.0909 
+  486000   -3311.3755    641.00918   -3952.3847    694.99416    14864.185   -19516.534    295.39189    -382.4258    1.0227789        0.757      0.30504      0.01458     -0.09084 
+  487000   -3356.0962     638.5062   -3994.6024    751.70183    14766.404   -19518.369    294.23846    141.88374    1.0052872       0.7565      0.30468      0.01461     -0.09078 
+  488000   -3349.7109    663.84702   -4013.5579    762.39589    14738.817   -19520.822     305.9161   -258.39093   0.99820678        0.756      0.30432      0.01464     -0.09072 
+  489000   -3374.3459    635.66242   -4010.0083    751.79721    14750.646   -19518.135    292.92798   -371.12016   0.99986992       0.7555      0.30396      0.01467     -0.09066 
+  490000   -3437.4568    615.06223    -4052.519    718.21118    14740.592   -19518.532    283.43493    -1335.233   0.99494802        0.755       0.3036       0.0147      -0.0906 
+  491000   -3371.1782    669.36088    -4040.539    743.00463    14731.417   -19518.736    308.45701   -255.07707     1.007017       0.7545      0.30324      0.01473     -0.09054 
+  492000   -3364.2005    635.35892   -3999.5594    755.30435    14759.583   -19519.374    292.78812   -520.65534    0.9859655        0.754      0.30288      0.01476     -0.09048 
+  493000    -3344.755    659.29571   -4004.0508    714.54134    14794.031   -19517.802    303.81875   -598.82211     1.010844       0.7535      0.30252      0.01479     -0.09042 
+  494000   -3365.3528    673.65679   -4039.0096    724.80376    14745.558   -19516.537    310.43666    -1088.571   0.97722261        0.753      0.30216      0.01482     -0.09036 
+  495000   -3359.3893    653.65515   -4013.0444    769.06558     14726.41   -19515.447    301.21944   -558.85063   0.97781945       0.7525       0.3018      0.01485      -0.0903 
+  496000   -3380.2133    637.21848   -4017.4317    809.06919      14685.7   -19517.989    293.64505    1037.6977     1.018477        0.752      0.30144      0.01488     -0.09024 
+  497000   -3345.5306     660.5906   -4006.1212    708.49414    14797.338   -19517.569    304.41546   -1000.9816    1.0031517       0.7515      0.30108      0.01491     -0.09018 
+  498000   -3383.0145    608.03477   -3991.0492    718.82371    14804.655   -19518.753    280.19652   -764.46981   0.99626427        0.751      0.30072      0.01494     -0.09012 
+  499000   -3403.9954    622.97965   -4026.9751     759.8984    14725.288   -19516.189    287.08346   -272.08433   0.99918346       0.7505      0.30036      0.01497     -0.09006 
+  500000   -3365.5695    641.01358   -4006.5831     751.0507    14751.898   -19515.023    295.39392   -253.84305   0.99064353         0.75          0.3        0.015        -0.09 
+  501000   -3373.8359    684.87301   -4058.7089    751.32711     14700.33   -19516.671    315.60536   -640.47817    0.9873387       0.7495      0.29964      0.01503     -0.08994 
+  502000   -3386.4874    640.23624   -4026.7236     738.1077    14748.209   -19518.209     295.0357   -909.63836    1.0004795        0.749      0.29928      0.01506     -0.08988 
+  503000   -3323.2258     640.7956   -3964.0214    693.30257    14854.629   -19516.197    295.29347   -1027.6162   0.99596643       0.7485      0.29892      0.01509     -0.08982 
+  504000   -3375.6734    657.12851   -4032.8019     802.1729    14673.441   -19515.904    302.82005    1498.3731    1.0333974        0.748      0.29856      0.01512     -0.08976 
+  505000   -3374.2804    660.33372   -4034.6141     730.0167    14745.463   -19515.426    304.29708   -762.26487    1.0032042       0.7475       0.2982      0.01515      -0.0897 
+  506000   -3345.5616     630.2298   -3975.7914     750.0057    14783.141   -19515.038     290.4245   -39.926876    1.0022052        0.747      0.29784      0.01518     -0.08964 
+  507000   -3292.1971    678.80878   -3971.0059    674.25263    14865.302   -19516.851    312.81082   -1421.4779   0.98729249       0.7465      0.29748      0.01521     -0.08958 
+  508000   -3410.3387    636.35318   -4046.6919    792.27819    14671.365   -19517.176     293.2463    863.22832    1.0193864        0.746      0.29712      0.01524     -0.08952 
+  509000   -3340.6276    660.38407   -4001.0116    779.77301    14730.386   -19515.437    304.32029    785.37006      1.02763       0.7455      0.29676      0.01527     -0.08946 
+  510000   -3354.5632    656.07959   -4010.6428    722.82241    14777.835   -19515.604    302.33669   -154.46078    1.0134087        0.745       0.2964       0.0153      -0.0894 
+  511000   -3350.8206    671.80764   -4022.6282    775.37797    14716.073   -19519.224    309.58453    798.90976    1.0234814       0.7445      0.29604      0.01533     -0.08934 
+  512000   -3371.8713    664.76515   -4036.6364    804.64782    14671.769   -19516.226    306.33919    1242.0257    1.0404693        0.744      0.29568      0.01536     -0.08928 
+  513000   -3394.3718    673.78061   -4068.1524    803.49778    14641.022   -19516.074    310.49373    590.10794    1.0106593       0.7435      0.29532      0.01539     -0.08922 
+  514000   -3389.3944    642.25014   -4031.6445    740.78359    14740.436   -19518.053    295.96375   -169.92198    1.0087868        0.743      0.29496      0.01542     -0.08916 
+  515000   -3379.3008    655.52224    -4034.823    722.87055     14756.27   -19518.271    302.07984   -769.80324    1.0086157       0.7425       0.2946      0.01545      -0.0891 
+  516000   -3365.8142    670.02897   -4035.8432    764.74049    14712.748    -19518.79    308.76488   -114.28532   0.99362272        0.742      0.29424      0.01548     -0.08904 
+  517000   -3368.1186    659.47218   -4027.5908     779.4419    14705.687   -19516.423    303.90007    454.74815    1.0121502       0.7415      0.29388      0.01551     -0.08898 
+  518000   -3405.4045    637.85594   -4043.2604    770.49977    14696.234   -19516.356     293.9388   -777.21931   0.98578846        0.741      0.29352      0.01554     -0.08892 
+  519000   -3430.8431    649.79602   -4080.6391    718.17971    14712.666   -19515.435    299.44107   -1278.5104    1.0090152       0.7405      0.29316      0.01557     -0.08886 
+  520000   -3369.8597    655.69147   -4025.5511    729.28956     14757.38   -19517.802    302.15783   -461.53915    1.0221172         0.74       0.2928       0.0156      -0.0888 
+  521000   -3349.9647    670.25362   -4020.2184    797.96059    14688.073   -19512.453    308.86841    692.22225   0.99803813       0.7395      0.29244      0.01563     -0.08874 
+  522000   -3356.5659    666.23743   -4022.8033    703.75321    14785.149   -19517.169    307.01765   -1036.8286    1.0108929        0.739      0.29208      0.01566     -0.08868 
+  523000   -3404.1933    637.66147   -4041.8547    801.00639    14667.237   -19515.766    293.84919    1042.4506    1.0286066       0.7385      0.29172      0.01569     -0.08862 
+  524000   -3361.2146    646.27669   -4007.4913    759.08178    14745.227   -19516.581    297.81928    457.49243    1.0163562        0.738      0.29136      0.01572     -0.08856 
+  525000   -3409.5628    608.83866   -4018.4014    756.90772    14736.561   -19516.483    280.56697    -130.7279    1.0104315       0.7375        0.291      0.01575      -0.0885 
+  526000   -3320.2894     658.2464   -3978.5358    746.67982    14786.263   -19517.856     303.3352    258.73263   0.99605747        0.737      0.29064      0.01578     -0.08844 
+  527000   -3368.6976    640.19905   -4008.8967    717.52878    14786.406   -19518.258    295.01856   -1494.6632   0.97627023       0.7365      0.29028      0.01581     -0.08838 
+  528000   -3409.1574    646.09653   -4055.2539    738.46474    14720.857   -19518.529    297.73626    -664.6769    1.0077733        0.736      0.28992      0.01584     -0.08832 
+  529000   -3367.8442    652.56888   -4020.4131    801.05166    14692.972   -19518.415    300.71887    1284.0657    1.0186926       0.7355      0.28956      0.01587     -0.08826 
+  530000   -3294.3871    649.59784   -3943.9849    765.87268    14802.401   -19515.387    299.34974     568.3436    1.0056494        0.735       0.2892       0.0159      -0.0882 
+  531000   -3393.6212    628.79829   -4022.4195     772.9723    14718.975   -19518.331    289.76483    164.34938    1.0011756       0.7345      0.28884      0.01593     -0.08814 
+  532000   -3305.9247    652.75611   -3958.6808    721.68242    14829.341   -19516.254    300.80515   -627.37803   0.98210363        0.734      0.28848      0.01596     -0.08808 
+  533000   -3350.3238    642.91079   -3993.2346    742.43639    14777.438   -19516.038     296.2682    132.46269    1.0087127       0.7335      0.28812      0.01599     -0.08802 
+  534000   -3308.1202     643.8924   -3952.0126    715.63384    14839.746     -19515.4    296.72054   -559.26637    1.0024749        0.733      0.28776      0.01602     -0.08796 
+  535000   -3422.3045    633.37964   -4055.6842    744.31669    14712.022   -19516.742    291.87602   -431.37909    1.0206685       0.7325       0.2874      0.01605      -0.0879 
+  536000    -3384.807    629.33341   -4014.1404    755.30833    14742.582   -19517.314    290.01142    86.744793    1.0150351        0.732      0.28704      0.01608     -0.08784 
+  537000   -3338.1677    691.31163   -4029.4793    768.62924    14714.737   -19517.255    318.57243     500.9382    1.0086831       0.7315      0.28668      0.01611     -0.08778 
+  538000   -3441.8254    638.14039   -4079.9658    799.64011    14632.048   -19516.619    294.06988    282.66126    1.0051853        0.731      0.28632      0.01614     -0.08772 
+  539000   -3390.2612    660.25152   -4050.5127    813.09235    14649.137   -19517.407    304.25921    904.95979     1.000089       0.7305      0.28596      0.01617     -0.08766 
+  540000   -3352.5386    664.17412   -4016.7127    721.07025    14776.626   -19518.325    306.06683   -1116.7486   0.99792038         0.73       0.2856       0.0162      -0.0876 
+  541000   -3381.2212    668.09817   -4049.3193    761.42736    14697.477   -19514.063    307.87512   -456.15847   0.99504261       0.7295      0.28524      0.01623     -0.08754 
+  542000   -3364.9041    677.05163   -4041.9558    762.11026     14703.71   -19514.062    312.00109   -299.72697     0.989858        0.729      0.28488      0.01626     -0.08748 
+  543000   -3328.7962    697.17478   -4025.9709    772.46889    14712.817   -19516.228     321.2743   -132.71801   0.99063569       0.7285      0.28452      0.01629     -0.08742 
+  544000   -3347.6095    661.38615   -4008.9956    714.78282    14790.475   -19519.277    304.78207   -892.52313   0.99134706        0.728      0.28416      0.01632     -0.08736 
+  545000   -3433.3566    614.37147   -4047.7281    750.18184    14714.301   -19515.866    283.11661   -667.12781    1.0014391       0.7275       0.2838      0.01635      -0.0873 
+  546000   -3339.6146    655.66779   -3995.2824    802.98835    14712.713   -19516.793    302.14692    585.25116   0.98707859        0.727      0.28344      0.01638     -0.08724 
+  547000   -3345.9447    636.33335    -3982.278    722.43795    14809.807   -19519.422    293.23716   -707.07487    1.0076437       0.7265      0.28308      0.01641     -0.08718 
+  548000   -3394.9829    622.73526   -4017.7182    757.31473    14737.146   -19517.322    286.97085   -135.39097    1.0026191        0.726      0.28272      0.01644     -0.08712 
+  549000   -3351.7162    623.48419   -3975.2004    776.67881    14760.895   -19518.486    287.31597    209.66776   0.99761297       0.7255      0.28236      0.01647     -0.08706 
+  550000    -3336.308     661.4218   -3997.7298    774.81969    14739.562   -19518.004     304.7985    130.16964   0.99005628        0.725        0.282       0.0165       -0.087 
+  551000   -3381.5496    643.22009   -4024.7697    752.40229    14733.831   -19516.933    296.41073   -689.00994   0.96943362       0.7245      0.28164      0.01653     -0.08694 
+  552000   -3386.5312    640.55601   -4027.0872     763.2075    14720.472   -19515.535    295.18306   -168.86423    1.0141875        0.724      0.28128      0.01656     -0.08688 
+  553000   -3389.0217    645.94591   -4034.9677    766.49201    14712.141   -19518.981    297.66685    55.636316   0.99633278       0.7235      0.28092      0.01659     -0.08682 
+  554000   -3384.7657    671.64284   -4056.4085    783.87664    14668.425   -19515.531    309.50859    564.04237    1.0163905        0.723      0.28056      0.01662     -0.08676 
+  555000   -3353.7014    677.61857   -4031.3199    771.29237     14708.12   -19516.677    312.26235    259.42917    1.0068437       0.7225       0.2802      0.01665      -0.0867 
+  556000   -3408.6212    631.42313   -4040.0444    795.36048     14673.55   -19517.523    290.97442   -90.586707    1.0024584        0.722      0.27984      0.01668     -0.08664 
+  557000   -3404.6822    639.20617   -4043.8884    831.34165    14634.178   -19515.806    294.56102     1352.301   0.99783111       0.7215      0.27948      0.01671     -0.08658 
+  558000   -3372.2896    634.01522   -4006.3048    742.96604     14760.29   -19517.007    292.16891   -205.28927   0.98325079        0.721      0.27912      0.01674     -0.08652 
+  559000   -3397.5306    697.65205   -4095.1827    804.35918    14612.232   -19516.953    321.49424    181.38389    1.0090816       0.7205      0.27876      0.01677     -0.08646 
+  560000   -3425.8533    644.62299   -4070.4763    845.40973    14596.424   -19516.659    297.05722    1350.4968    1.0130177         0.72       0.2784       0.0168      -0.0864 
+  561000   -3403.2451    640.96623   -4044.2113    759.65995    14707.661   -19515.043     295.3721   -376.00699    0.9922074       0.7195      0.27804      0.01683     -0.08634 
+  562000   -3367.2323    639.10512   -4006.3375    726.24666    14778.596   -19514.589    294.51446   -424.87132    1.0233738        0.719      0.27768      0.01686     -0.08628 
+  563000   -3390.1945     637.6551   -4027.8496    750.28693    14732.783   -19518.508    293.84625    47.025582    1.0312381       0.7185      0.27732      0.01689     -0.08622 
+  564000   -3362.0388     621.6725   -3983.7114    720.99921    14805.169   -19515.641     286.4811   -453.88489   0.99610306        0.718      0.27696      0.01692     -0.08616 
+  565000   -3303.0827    674.03181   -3977.1145    696.34378    14834.091   -19515.278    310.60948   -1309.9611   0.98248611       0.7175       0.2766      0.01695      -0.0861 
+  566000   -3334.5873    631.69286   -3966.2802    723.49962    14819.552    -19516.12    291.09871   -446.29439    1.0000745        0.717      0.27624      0.01698     -0.08604 
+  567000    -3395.753    646.10673   -4041.8598    793.52793     14675.88    -19516.61    297.74096    45.488497   0.99356383       0.7165      0.27588      0.01701     -0.08598 
+  568000   -3335.1284    660.28499   -3995.4134    734.80248    14779.186   -19516.364    304.27463   -409.54943    1.0010876        0.716      0.27552      0.01704     -0.08592 
+  569000   -3431.1647    642.98077   -4074.1454    795.70275    14643.597   -19518.341    296.30044   -262.97711   0.98623794       0.7155      0.27516      0.01707     -0.08586 
+  570000    -3324.953    641.92194    -3966.875    724.69953    14816.244   -19514.161    295.81251   -539.89368   0.99590093        0.715       0.2748       0.0171      -0.0858 
+  571000   -3378.1405    653.89782   -4032.0383    767.30516    14710.557   -19514.481    301.33127     38.97027    1.0054723       0.7145      0.27444      0.01713     -0.08574 
+  572000   -3369.9447    642.93784   -4012.8825    783.93197    14715.411   -19516.145    296.28066    581.10404   0.99478715        0.714      0.27408      0.01716     -0.08568 
+  573000   -3355.3293     609.4269   -3964.7562    796.38605    14748.974    -19516.15    280.83804    668.25027   0.97317642       0.7135      0.27372      0.01719     -0.08562 
+  574000   -3351.9521    642.17285    -3994.125    720.47917    14796.682   -19516.344    295.92814   -536.23279   0.99359438        0.713      0.27336      0.01722     -0.08556 
+  575000   -3440.0839    629.97988   -4070.0638     793.5422    14645.836   -19516.244    290.30933    302.14864    1.0131823       0.7125        0.273      0.01725      -0.0855 
+  576000    -3366.521    640.59209   -4007.1131    764.56493    14738.803   -19518.442    295.19968    114.36787    1.0007007        0.712      0.27264      0.01728     -0.08544 
+  577000   -3418.3803    612.58849   -4030.9688    800.83991    14677.442   -19514.746    282.29498    905.46703    1.0199344       0.7115      0.27228      0.01731     -0.08538 
+  578000   -3374.6291    637.90992    -4012.539    822.32798     14676.13   -19516.554    293.96368    1333.9635    1.0015687        0.711      0.27192      0.01734     -0.08532 
+  579000   -3309.8661    650.74106   -3960.6072    743.04449     14807.54   -19517.675    299.87657   -310.03995   0.98234152       0.7105      0.27156      0.01737     -0.08526 
+  580000   -3337.3389    628.59068   -3965.9295     766.9843    14775.653   -19515.656    289.66916    438.19297   0.99726165         0.71       0.2712       0.0174      -0.0852 
+  581000   -3302.8727    685.47674   -3988.3494    758.44783    14763.237    -19517.87    315.88357    629.97598     1.013134       0.7095      0.27084      0.01743     -0.08514 
+  582000   -3373.7058    648.01288   -4021.7187    677.85534    14808.494   -19516.615    298.61936   -2310.5886   0.97743037        0.709      0.27048      0.01746     -0.08508 
+  583000   -3428.9347    589.36152   -4018.2962    796.55457    14694.209   -19517.189    271.59145    502.65396    1.0042948       0.7085      0.27012      0.01749     -0.08502 
+  584000   -3427.1383    608.97841   -4036.1167    721.25523    14753.521   -19516.135    280.63137   -994.17051   0.98843828        0.708      0.26976      0.01752     -0.08496 
+  585000   -3325.1843    654.04059   -3979.2249     805.9906    14724.749   -19516.532    301.39707    1420.3245    1.0074634       0.7075       0.2694      0.01755      -0.0849 
+  586000   -3396.5738    628.18698   -4024.7608    737.82455    14750.081   -19517.358    289.48312      -409.78    1.0087274        0.707      0.26904      0.01758     -0.08484 
+  587000   -3358.6901     672.8065   -4031.4966    717.08114    14759.683   -19514.143    310.04483   -594.71401    1.0172355       0.7065      0.26868      0.01761     -0.08478 
+  588000   -3421.2541    644.19035   -4065.4445    779.67697    14666.419   -19518.681    296.85785    395.84645    1.0320027        0.706      0.26832      0.01764     -0.08472 
+  589000   -3365.3482    652.90621   -4018.2544    763.94537    14723.561   -19515.005    300.87432    80.411915    1.0246915       0.7055      0.26796      0.01767     -0.08466 
+  590000   -3374.0607    649.22451   -4023.2852    755.93611    14729.642   -19517.452     299.1777     132.3599    1.0105568        0.705       0.2676       0.0177      -0.0846 
+  591000   -3338.9316    651.55366   -3990.4852    730.91199    14789.525   -19517.171    300.25103   -132.31461    1.0180361       0.7045      0.26724      0.01773     -0.08454 
+  592000    -3330.401    678.91941   -4009.3204    728.44454    14771.838   -19516.785     312.8618    -708.3055    1.0033718        0.704      0.26688      0.01776     -0.08448 
+  593000    -3424.314    604.24599     -4028.56    820.75685    14662.877   -19518.552    278.45056    1490.1476    1.0158032       0.7035      0.26652      0.01779     -0.08442 
+  594000   -3386.3826    678.38148    -4064.764    736.10916    14714.176   -19519.078    312.61391   -762.79985    1.0131193        0.703      0.26616      0.01782     -0.08436 
+  595000   -3341.9269    656.64593   -3998.5728    703.67939    14810.121   -19517.313    302.59767   -1490.2385   0.99109828       0.7025       0.2658      0.01785      -0.0843 
+  596000   -3384.7373    640.37057   -4025.1079    746.60261    14741.651    -19517.42     295.0976    2.0058618    1.0167612        0.702      0.26544      0.01788     -0.08424 
+  597000   -3347.8738    656.26661   -4004.1404    813.65476    14695.626   -19517.563    302.42287    1024.9043    1.0038401       0.7015      0.26508      0.01791     -0.08418 
+  598000   -3366.5263    618.19216   -3984.7185    776.73259    14751.194   -19517.779    284.87728    218.52068   0.98711305        0.701      0.26472      0.01794     -0.08412 
+  599000     -3326.32    670.76952   -3997.0895    774.66776    14738.805   -19515.316    309.10614    291.80579   0.99891647       0.7005      0.26436      0.01797     -0.08406 
+  600000   -3352.7667    678.80135    -4031.568    782.40583    14695.951   -19515.547     312.8074    578.48583     1.003311          0.7        0.264        0.018       -0.084 
+  601000   -3368.3028    653.84225    -4022.145     766.5899    14722.655   -19516.696    301.30566    57.005222   0.99827573       0.6995      0.26364      0.01803     -0.08394 
+  602000   -3313.1999    688.86412    -4002.064    758.93913    14749.942   -19515.963    317.44455     164.2159   0.99870232        0.699      0.26328      0.01806     -0.08388 
+  603000   -3386.6999    654.43056   -4041.1304    738.63817    14731.476   -19515.962    301.57677   -268.73613    1.0195177       0.6985      0.26292      0.01809     -0.08382 
+  604000   -3360.9594    656.16069   -4017.1201    723.18156    14771.191   -19517.438    302.37406   -365.41642    1.0337029        0.698      0.26256      0.01812     -0.08376 
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+  607000   -3372.8115    639.29732   -4012.1088    816.39136    14683.903   -19516.209    294.60302    1059.1988     1.006469       0.6965      0.26148      0.01821     -0.08358 
+  608000   -3327.4671    666.27903   -3993.7461    777.80814    14736.519    -19515.08    307.03682    210.02783    1.0056669        0.696      0.26112      0.01824     -0.08352 
+  609000   -3401.6517    616.49813   -4018.1499    753.07117    14738.973   -19515.013    284.09663    336.94324    1.0208763       0.6955      0.26076      0.01827     -0.08346 
+  610000   -3344.8034    633.80028   -3978.6036    805.48662    14729.478   -19517.554    292.06986    1143.8982    1.0054512        0.695       0.2604       0.0183      -0.0834 
+  611000   -3420.8609    633.69014   -4054.5511    745.44265    14711.392   -19517.386    292.01911   -646.49918    1.0109462       0.6945      0.26004      0.01833     -0.08334 
+  612000   -3317.7425    654.32333   -3972.0658    761.77085    14780.965   -19518.203    301.52736    552.24246    1.0071145        0.694      0.25968      0.01836     -0.08328 
+  613000   -3377.2747    666.95913   -4044.2339    751.83522    14713.576   -19514.696    307.35023   -197.75213    1.0131261       0.6935      0.25932      0.01839     -0.08322 
+  614000   -3386.6288    663.11209   -4049.7409    772.77237    14687.306   -19515.937    305.57742   -540.05007    1.0048386        0.693      0.25896      0.01842     -0.08316 
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+  618000   -3338.0516    656.04208   -3994.0937    698.03142    14820.431   -19517.995     302.3194   -1027.8732   0.98743007        0.691      0.25752      0.01854     -0.08292 
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+  621000   -3391.1549     621.1668   -4012.3217    706.56045    14793.379   -19516.848    286.24806   -1004.1977    0.9973075       0.6895      0.25644      0.01863     -0.08274 
+  622000   -3404.1169    680.97212   -4085.0891    782.98445    14640.948   -19514.132    313.80774    406.39234    1.0215607        0.689      0.25608      0.01866     -0.08268 
+  623000   -3406.3051    660.43415   -4066.7393     755.0852    14689.829   -19515.408    304.34337   -664.98402     1.000342       0.6885      0.25572      0.01869     -0.08262 
+  624000   -3355.3492    659.06952   -4014.4187    740.35069    14756.754   -19517.149    303.71452   -570.37771    1.0072506        0.688      0.25536      0.01872     -0.08256 
+  625000   -3382.3656    623.52869   -4005.8943    766.62691    14738.193   -19516.711    287.33648   -184.14238   0.98490641       0.6875        0.255      0.01875      -0.0825 
+  626000   -3388.5483    637.06928   -4025.6175    814.92011    14670.427   -19515.945    293.57629    765.57601     1.005784        0.687      0.25464      0.01878     -0.08244 
+  627000   -3389.0947    636.99771   -4026.0924     739.3994    14746.029   -19517.112    293.54331   -615.47015    1.0167884       0.6865      0.25428      0.01881     -0.08238 
+  628000   -3395.4992    635.87226   -4031.3714    789.76557    14692.295   -19517.687    293.02468    794.49778    1.0028299        0.686      0.25392      0.01884     -0.08232 
+  629000   -3381.0619    653.73511    -4034.797    751.96111    14725.752   -19517.007    301.25629   -233.74843    1.0081593       0.6855      0.25356      0.01887     -0.08226 
+  630000   -3380.8259    635.23495   -4016.0608    851.45594    14642.656    -19516.49    292.73099    1607.3394    1.0144473        0.685       0.2532       0.0189      -0.0822 
+  631000   -3342.6222    658.12484   -4000.7471    817.13636    14694.424   -19517.945    303.27918    1807.7342    1.0175949       0.6845      0.25284      0.01893     -0.08214 
+  632000   -3383.3661     649.3766   -4032.7427    744.19723    14731.131   -19514.319    299.24779   -336.44158    1.0313752        0.684      0.25248      0.01896     -0.08208 
+  633000   -3415.3134    634.58477   -4049.8982    743.24111    14717.232   -19516.999    292.43137   -509.63851    1.0250483       0.6835      0.25212      0.01899     -0.08202 
+  634000   -3303.3724    695.12175   -3998.4941    667.35599    14843.954   -19515.911    320.32822   -1357.5758    0.9990464        0.683      0.25176      0.01902     -0.08196 
+  635000   -3330.2674    669.47366   -3999.7411    751.11361    14761.485   -19517.474    308.50898   -246.47827   0.98586157       0.6825       0.2514      0.01905      -0.0819 
+  636000   -3353.4938    686.30692   -4039.8007    694.31152    14776.221    -19515.75    316.26614   -1714.1137    1.0005413        0.682      0.25104      0.01908     -0.08184 
+  637000   -3382.2146    648.19861   -4030.4133    719.13786     14759.51   -19515.885    298.70495   -850.37562    1.0034995       0.6815      0.25068      0.01911     -0.08178 
+  638000   -3402.6261    672.15105   -4074.7772    810.61442    14623.797   -19515.422    309.74279    713.32747    1.0051354        0.681      0.25032      0.01914     -0.08172 
+  639000   -3367.6765    652.43795   -4020.1145    753.28504    14732.998   -19513.278    300.65853   -639.97635   0.98144164       0.6805      0.24996      0.01917     -0.08166 
+  640000   -3378.1505    663.93462   -4042.0851    762.53818     14706.85   -19517.172    305.95647     29.40955    1.0004739         0.68       0.2496       0.0192      -0.0816 
+  641000   -3306.5931      687.144   -3993.7371    733.65226    14779.593   -19515.892    316.65189   -476.17216   0.99227155       0.6795      0.24924      0.01923     -0.08154 
+  642000   -3359.8071    619.16401   -3978.9711    750.60334    14777.101   -19514.655    285.32513   -10.289667    1.0167646        0.679      0.24888      0.01926     -0.08148 
+  643000   -3320.7716     677.3792   -3998.1508    771.48894    14739.298    -19516.66    312.15204    1045.7202     1.022641       0.6785      0.24852      0.01929     -0.08142 
+  644000   -3392.2511    669.51367   -4061.7647    769.94505    14679.766   -19516.703    308.52742   -143.64958   0.98851883        0.678      0.24816      0.01932     -0.08136 
+  645000   -3329.2364    686.77422   -4016.0106    794.42462    14697.088   -19515.788    316.48148    482.10356    1.0093908       0.6775       0.2478      0.01935      -0.0813 
+  646000    -3451.264    620.91631   -4072.1803    785.55483    14654.373    -19517.58    286.13263    176.11821    1.0182039        0.677      0.24744      0.01938     -0.08124 
+  647000    -3419.118    643.35867   -4062.4767    782.12653    14669.566   -19518.535    296.47459    812.81481    1.0284739       0.6765      0.24708      0.01941     -0.08118 
+  648000   -3390.2318    627.78559   -4018.0174    747.91828    14741.857   -19516.592    289.29815    -104.4579    1.0222539        0.676      0.24672      0.01944     -0.08112 
+  649000   -3350.4813    654.55979   -4005.0411    770.56791    14732.839   -19516.662    301.63632    285.32341    1.0053139       0.6755      0.24636      0.01947     -0.08106 
+  650000   -3363.5823    633.96439   -3997.5467    768.28469     14743.28   -19516.255    292.14549    541.48924    1.0016966        0.675        0.246       0.0195       -0.081 
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+  652000   -3357.9146    682.87891   -4040.7935    691.52574    14775.686   -19515.077    314.68643   -1606.2211    1.0008505        0.674      0.24528      0.01956     -0.08088 
+  653000   -3355.1335    655.15436   -4010.2879     799.0876    14699.078   -19515.847    301.91032     1044.554    1.0011967       0.6735      0.24492      0.01959     -0.08082 
+  654000    -3408.077    626.65156   -4034.7286     756.6494    14719.113   -19515.119    288.77557    -367.3132    1.0021315        0.673      0.24456      0.01962     -0.08076 
+  655000   -3358.0682    666.92979    -4024.998    775.65912    14707.093   -19513.351    307.33671    426.22612    1.0177211       0.6725       0.2442      0.01965      -0.0807 
+  656000   -3356.0415    640.21077   -3996.2522     737.5561    14778.336   -19516.759    295.02396   -247.55753    1.0009423        0.672      0.24384      0.01968     -0.08064 
+  657000   -3368.9177     662.0402   -4030.9579    789.14665    14693.349   -19517.286    305.08347    837.11472    1.0199052       0.6715      0.24348      0.01971     -0.08058 
+  658000   -3345.3194    680.46086   -4025.7802    802.71729     14679.89   -19514.735    313.57214    780.56182    1.0067687        0.671      0.24312      0.01974     -0.08052 
+  659000    -3400.354     636.7635   -4037.1175    768.98187     14705.11   -19517.236    293.43538    449.67934    1.0324378       0.6705      0.24276      0.01977     -0.08046 
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+  661000   -3346.6401    677.31978   -4023.9599    774.26799    14709.021   -19513.495    312.12466    485.81929    1.0202773       0.6695      0.24204      0.01983     -0.08034 
+  662000   -3319.3699    663.72009   -3983.0899    780.44415    14746.831   -19516.313     305.8576    1020.2589    1.0084784        0.669      0.24168      0.01986     -0.08028 
+  663000   -3386.9553    646.56306   -4033.5184    714.50757    14762.802   -19514.598    297.95125   -1134.0373   0.99447972       0.6685      0.24132      0.01989     -0.08022 
+  664000   -3314.7594    681.54728   -3996.3067    760.75831     14752.02   -19515.009    314.07279    143.71365   0.98975307        0.668      0.24096      0.01992     -0.08016 
+  665000   -3389.5281    647.11018   -4036.6383     737.6623      14734.7   -19515.974    298.20337   -1074.5142   0.97722491       0.6675       0.2406      0.01995      -0.0801 
+  666000   -3332.0306    672.37113   -4004.4017    779.86853    14727.205   -19518.207     309.8442    412.72642   0.99974448        0.667      0.24024      0.01998     -0.08004 
+  667000   -3411.2088    645.51418    -4056.723    750.01498    14705.365   -19516.189     297.4679   -965.62759   0.99337955       0.6665      0.23988      0.02001     -0.07998 
+  668000   -3365.3317     642.8105   -4008.1422     824.1837    14679.753   -19516.295    296.22198    1773.4656    1.0107176        0.666      0.23952      0.02004     -0.07992 
+  669000   -3369.9485    664.19211   -4034.1406    765.76874    14711.057   -19515.055    306.07512   -284.52833   0.99169581       0.6655      0.23916      0.02007     -0.07986 
+  670000   -3361.3175    635.63408   -3996.9516    702.02918    14806.841   -19512.652    292.91492   -1229.9025   0.99338676        0.665       0.2388       0.0201      -0.0798 
+  671000   -3359.2531    661.14911   -4020.4022    764.91262    14725.292   -19515.464    304.67284    742.29381    1.0133789       0.6645      0.23844      0.02013     -0.07974 
+  672000   -3364.3849    667.61009    -4031.995    727.80331    14753.777   -19516.942    307.65021   -870.61725   0.99625459        0.664      0.23808      0.02016     -0.07968 
+  673000   -3367.9417    654.94189   -4022.8836    765.27928    14723.185   -19515.954     301.8124    110.60094    1.0079271       0.6635      0.23772      0.02019     -0.07962 
+  674000   -3421.2962     646.7294   -4068.0256    792.29822    14652.328   -19516.937     298.0279    526.97697    1.0132324        0.663      0.23736      0.02022     -0.07956 
+  675000    -3361.828    639.31439   -4001.1424    699.74212    14813.371    -19517.83    294.61089   -968.73719    1.0058235       0.6625        0.237      0.02025      -0.0795 
+  676000   -3358.1131     677.0368   -4035.1499    854.00948    14621.356   -19515.352    311.99425    1381.6652    1.0024089        0.662      0.23664      0.02028     -0.07944 
+  677000   -3418.9274    632.33311   -4051.2605    768.68588    14692.506   -19517.099    291.39376    -58.63931   0.99419001       0.6615      0.23628      0.02031     -0.07938 
+  678000   -3352.0467     672.2985   -4024.3452    731.06768    14749.547   -19509.488    309.81073   -922.83328   0.98419335        0.661      0.23592      0.02034     -0.07932 
+  679000    -3398.577    669.42216   -4067.9991    811.18669    14630.815   -19513.942    308.48525    397.65041   0.99307758       0.6605      0.23556      0.02037     -0.07926 
+  680000   -3380.0934    662.42071   -4042.5141    802.84939    14666.407   -19517.612    305.25882     522.1644   0.99956311         0.66       0.2352       0.0204      -0.0792 
+  681000   -3371.1164    658.32939   -4029.4458    849.40723    14629.687   -19514.838    303.37344    1670.1505     1.002506       0.6595      0.23484      0.02043     -0.07914 
+  682000   -3364.2782    633.01594   -3997.2942    767.03622    14749.322   -19516.947    291.70842    464.18034    1.0165323        0.659      0.23448      0.02046     -0.07908 
+  683000    -3280.593    680.60333   -3961.1963     756.8234    14793.707   -19515.731    313.63779    974.79162     1.026955       0.6585      0.23412      0.02049     -0.07902 
+  684000   -3359.2017    657.47217   -4016.6738    749.44217    14741.718   -19513.005    302.97842   -461.69093   0.98248369        0.658      0.23376      0.02052     -0.07896 
+  685000   -3319.4646    656.96862   -3976.4332    759.07349     14775.52   -19515.318    302.74637    238.65881    1.0034064       0.6575       0.2334      0.02055      -0.0789 
+  686000   -3331.8295    672.21709   -4004.0466    728.56334    14774.104   -19514.336    309.77322   -496.78242   0.99594278        0.657      0.23304      0.02058     -0.07884 
+  687000   -3365.5733    652.75527   -4018.3286    771.18679    14723.805    -19516.26    300.80476    160.30234   0.98691611       0.6565      0.23268      0.02061     -0.07878 
+  688000   -3423.1677    629.49215   -4052.6599    791.23089    14666.888   -19516.296    290.08458   -73.277342    0.9960604        0.656      0.23232      0.02064     -0.07872 
+  689000   -3390.6506    647.20412   -4037.8547    714.70157    14758.094   -19515.749    298.24666   -873.79719    1.0105698       0.6555      0.23196      0.02067     -0.07866 
+  690000    -3391.508    643.11564   -4034.6236    772.61493    14702.341   -19514.932    296.36259    385.87217    1.0030947        0.655       0.2316       0.0207      -0.0786 
+  691000   -3385.5854    648.68094   -4034.2664     718.2707    14757.385   -19514.637    298.92721   -1383.4825   0.98509311       0.6545      0.23124      0.02073     -0.07854 
+  692000   -3329.9284    658.95048   -3988.8788    790.10356    14732.818   -19515.244    303.65966    704.26798   0.99862916        0.654      0.23088      0.02076     -0.07848 
+  693000   -3355.6634    631.47209   -3987.1355    727.45968    14790.485   -19513.126    290.99698   -798.22505   0.97160975       0.6535      0.23052      0.02079     -0.07842 
+  694000    -3379.657    660.42988   -4040.0869    803.19798    14671.748   -19517.922     304.3414    688.51333    1.0084943        0.653      0.23016      0.02082     -0.07836 
+  695000   -3349.5083     658.1934   -4007.7017    722.16865    14780.857   -19516.621    303.31078   -603.53523    1.0176825       0.6525       0.2298      0.02085      -0.0783 
+  696000   -3361.4395    644.17771   -4005.6173    766.89377    14740.508    -19517.77    296.85202    432.09573    1.0023522        0.652      0.22944      0.02088     -0.07824 
+  697000   -3333.4736    666.30811   -3999.7817    778.13508    14734.737   -19516.099    307.05022    646.57205     1.009337       0.6515      0.22908      0.02091     -0.07818 
+  698000   -3392.2401    691.05312   -4083.2932    833.83184    14588.865   -19513.467     318.4533    635.62183    1.0019038        0.651      0.22872      0.02094     -0.07812 
+  699000    -3307.509    703.04037   -4010.5494    744.14687    14754.604   -19515.796     323.9773   -157.58879    1.0085602       0.6505      0.22836      0.02097     -0.07806 
+  700000   -3379.8261    668.06455   -4047.8906    709.58404    14754.562   -19515.614    307.85963   -1007.0204    1.0020554         0.65        0.228        0.021       -0.078 
+  701000   -3337.4465     676.4498   -4013.8963    752.72311    14744.504    -19516.77    311.72375   -534.16375   0.98480037       0.6495      0.22764      0.02103     -0.07794 
+  702000   -3390.0493     626.5005   -4016.5498     773.0421    14717.461   -19513.496    288.70595    120.15126    1.0099151        0.649      0.22728      0.02106     -0.07788 
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+  704000   -3366.5335    628.07729   -3994.6108    773.40655    14738.256    -19513.74    289.43258   -172.56009   0.99801116        0.648      0.22656      0.02112     -0.07776 
+  705000   -3382.9413    626.86671    -4009.808     771.5404    14730.146   -19516.805    288.87471    82.847726    1.0067403       0.6475       0.2262      0.02115      -0.0777 
+  706000   -3364.4977    662.73462   -4027.2323    750.85337    14731.558   -19515.813    305.40348   -407.44043   0.98983548        0.647      0.22584      0.02118     -0.07764 
+  707000   -3336.7343    680.14374   -4016.8781    754.82122    14736.351   -19514.373      313.426    -518.1707   0.99778987       0.6465      0.22548      0.02121     -0.07758 
+  708000   -3401.1765    649.43746    -4050.614    786.49819    14672.613   -19514.662    299.27584   -500.01043   0.98351752        0.646      0.22512      0.02124     -0.07752 
+  709000   -3456.9222    633.24364   -4090.1659    738.93916    14676.482   -19512.825    291.81335   -1201.4238   0.99846261       0.6455      0.22476      0.02127     -0.07746 
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+  711000   -3393.7471     627.5629     -4021.31    829.27767    14660.006   -19515.195    289.19553    1272.3087    1.0048061       0.6445      0.22404      0.02133     -0.07734 
+  712000   -3374.6076    652.09616   -4026.7038    779.60321    14708.166   -19517.288    300.50103    483.24973    1.0070206        0.644      0.22368      0.02136     -0.07728 
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+  714000   -3380.8305    636.08074   -4016.9112    726.10409    14762.861   -19511.368    293.12075   -1141.7906   0.97772407        0.643      0.22296      0.02142     -0.07716 
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+  718000   -3380.2531    649.21369   -4029.4668    718.95828      14761.6   -19515.424    299.17272   -1284.7005   0.99066099        0.641      0.22152      0.02154     -0.07692 
+  719000   -3391.8299    634.51367   -4026.3436    706.22571    14777.816   -19516.029    292.39861   -607.95099    1.0262464       0.6405      0.22116      0.02157     -0.07686 
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+  721000   -3384.2515    602.63328   -3986.8848    773.60954    14750.413   -19515.637    277.70739    424.44596   0.99859915       0.6395      0.22044      0.02163     -0.07674 
+  722000   -3433.2501    659.76698   -4093.0171    837.67373     14582.59   -19516.654    304.03592    1193.4941    1.0152363        0.639      0.22008      0.02166     -0.07668 
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+  724000   -3418.5654    659.48475   -4078.0502    761.83966    14670.905   -19514.999    303.90586   -525.80843   0.99371379        0.638      0.21936      0.02172     -0.07656 
+  725000   -3373.6435    642.55715   -4016.2007    761.34525    14732.404   -19515.794    296.10523    200.10289    1.0033974       0.6375        0.219      0.02175      -0.0765 
+  726000   -3361.3392    648.48749   -4009.8267     732.4076    14764.592    -19512.99    298.83807   -383.09226   0.99395496        0.637      0.21864      0.02178     -0.07644 
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+  728000   -3329.6594    680.70115   -4010.3605    824.67474    14676.846   -19516.707    313.68287    1366.5503    1.0015208        0.636      0.21792      0.02184     -0.07632 
+  729000   -3378.1849    647.24477   -4025.4297     732.2224     14752.21   -19515.582     298.2654   -751.72595   0.99613699       0.6355      0.21756      0.02187     -0.07626 
+  730000   -3433.1028    641.94505   -4075.0478     793.4245    14644.214   -19517.529    295.82316   -301.34895   0.99368681        0.635       0.2172       0.0219      -0.0762 
+  731000   -3363.2467    687.25851   -4050.5052    741.53872    14719.514   -19514.987    316.70466   -724.78354   0.99714272       0.6345      0.21684      0.02193     -0.07614 
+  732000   -3499.7021    622.35756   -4122.0597    796.54899    14596.722   -19517.729    286.79679   -154.49639    1.0065856        0.634      0.21648      0.02196     -0.07608 
+  733000   -3367.9932    623.91469   -3991.9079    717.64909     14799.86   -19515.453    287.51435   -778.14577   0.98912716       0.6335      0.21612      0.02199     -0.07602 
+  734000   -3401.8556    604.77686   -4006.6324    772.64357    14733.053   -19515.927     278.6952    -67.23002   0.99561967        0.633      0.21576      0.02202     -0.07596 
+  735000   -3351.4794    671.60639   -4023.0858    732.14599     14754.64   -19514.363    309.49179   -507.76481   0.99881808       0.6325       0.2154      0.02205      -0.0759 
+  736000   -3430.6598    650.03807   -4080.6979    737.47723    14689.551   -19514.704    299.55261   -972.03652    1.0070098        0.632      0.21504      0.02208     -0.07584 
+  737000   -3373.1159    652.10515    -4025.221    719.12589     14763.94   -19513.468    300.50517   -1200.2026   0.99256637       0.6315      0.21468      0.02211     -0.07578 
+  738000   -3358.7918    631.84579   -3990.6376    738.91918    14780.587   -19514.524    291.16919   -209.67159    1.0056605        0.631      0.21432      0.02214     -0.07572 
+  739000   -3353.1639    662.65691   -4015.8208    766.22435    14729.712   -19518.048    305.36767    285.69683    1.0055946       0.6305      0.21396      0.02217     -0.07566 
+  740000   -3372.2058    683.83699   -4056.0428    724.66803    14732.719   -19517.983    315.12794   -385.36411    1.0286753         0.63       0.2136       0.0222      -0.0756 
+  741000   -3356.5188    649.77995   -4006.2988    745.60099     14757.37   -19515.526    299.43367   -439.53886    1.0013591       0.6295      0.21324      0.02223     -0.07554 
+  742000   -3380.9897    659.35676   -4040.3465    764.42704     14703.11   -19512.374    303.84688   -357.52208   0.97996813        0.629      0.21288      0.02226     -0.07548 
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+  744000   -3382.0565    658.88382   -4040.9404    783.71652      14685.8   -19516.109    303.62894    204.80789    1.0074034        0.628      0.21216      0.02232     -0.07536 
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+  746000   -3351.8249    652.86418   -4004.6891    813.12006    14693.296   -19515.573    300.85495    1264.8532   0.99503196        0.627      0.21144      0.02238     -0.07524 
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+  752000   -3340.1059    626.63271   -3966.7386    719.18244    14823.283   -19513.804    288.76688   -701.56992   0.99879412        0.624      0.20928      0.02256     -0.07488 
+  753000   -3409.6087    628.96367   -4038.5723    743.22556    14726.684   -19513.118    289.84104   -485.92261    1.0086183       0.6235      0.20892      0.02259     -0.07482 
+  754000   -3397.6722    633.88125   -4031.5535    761.82743    14719.382   -19516.349    292.10717   -124.25418    1.0053401        0.623      0.20856      0.02262     -0.07476 
+  755000   -3399.3648     647.4105   -4046.7753     728.6434    14734.712   -19514.884    298.34177   -713.45961    1.0154148       0.6225       0.2082      0.02265      -0.0747 
+  756000   -3385.0857     674.5102   -4059.5959    746.83593    14703.567   -19514.705    310.82994   -427.27139    1.0168797        0.622      0.20784      0.02268     -0.07464 
+  757000   -3421.6729    617.14794   -4038.8209    746.31213     14727.98   -19517.179    284.39608   -281.66033    1.0192643       0.6215      0.20748      0.02271     -0.07458 
+  758000   -3418.9298    615.26853   -4034.1983    771.23668    14704.053    -19513.75       283.53    97.111428    1.0227286        0.621      0.20712      0.02274     -0.07452 
+  759000   -3349.3642    633.31616   -3982.6804    807.48154     14718.79   -19514.808    291.84677    1470.6642    1.0188483       0.6205      0.20676      0.02277     -0.07446 
+  760000   -3360.0864    671.25405   -4031.3405    816.80994    14664.235   -19516.204    309.32943     1214.815    1.0109626         0.62       0.2064       0.0228      -0.0744 
+  761000   -3389.7927    640.39301   -4030.1858    798.28971    14680.992   -19514.007    295.10795    30.280896   0.99011406       0.6195      0.20604      0.02283     -0.07434 
+  762000   -3333.7064    676.92597   -4010.6323    705.14778    14791.493   -19513.657    311.94318   -1405.3721   0.99077354        0.619      0.20568      0.02286     -0.07428 
+  763000   -3380.6159    642.13663   -4022.7525    761.52628    14725.334   -19513.445    295.91145   -90.480239   0.98983417       0.6185      0.20532      0.02289     -0.07422 
+  764000   -3329.8479    659.49839   -3989.3463    731.76065    14786.248   -19514.203    303.91215   -749.70898   0.97984023        0.618      0.20496      0.02292     -0.07416 
+  765000   -3388.1635    621.90285   -4010.0664    755.52309    14744.573   -19514.439    286.58725      10.7279    1.0183961       0.6175       0.2046      0.02295      -0.0741 
+  766000   -3363.7121    662.59099   -4026.3031    749.30726    14735.677   -19516.299    305.33729   -321.23179   0.99879157        0.617      0.20424      0.02298     -0.07404 
+  767000   -3392.2944    652.49998   -4044.7944    795.02973    14668.684   -19513.571    300.68712    751.75582    1.0248254       0.6165      0.20388      0.02301     -0.07398 
+  768000   -3320.3888    668.82203   -3989.2109    749.37702    14770.415   -19515.998     308.2087   -297.46198    1.0230365        0.616      0.20352      0.02304     -0.07392 
+  769000   -3343.8679    637.73989   -3981.6078    708.27719    14818.248   -19513.887    293.88532   -944.24323    1.0104775       0.6155      0.20316      0.02307     -0.07386 
+  770000   -3297.4892    661.93574   -3959.4249    737.11775    14811.047    -19512.59    305.03534   -105.70194   0.99602754        0.615       0.2028       0.0231      -0.0738 
+  771000    -3423.327    626.32903    -4049.656    767.90871    14691.216   -19514.261    288.62694   -113.97495    1.0060197       0.6145      0.20244      0.02313     -0.07374 
+  772000   -3348.5866    659.21087   -4007.7975    793.33232    14707.838   -19513.769    303.77965    961.44114    1.0141839        0.614      0.20208      0.02316     -0.07368 
+  773000    -3366.783    649.41529   -4016.1983    766.63485    14724.678   -19512.893    299.26562    133.53337    1.0053366       0.6135      0.20172      0.02319     -0.07362 
+  774000   -3303.3276    660.81525   -3964.1428    754.58151    14788.751    -19513.31    304.51899   -204.72429   0.99894206        0.613      0.20136      0.02322     -0.07356 
+  775000   -3432.8479    636.26503   -4069.1129    756.72816    14684.651   -19515.178    293.20568   -260.76766    1.0172278       0.6125        0.201      0.02325      -0.0735 
+  776000   -3374.9579    641.04039   -4015.9983    736.55253    14756.869   -19516.755    295.40627   -677.11903   0.99269288        0.612      0.20064      0.02328     -0.07344 
+  777000   -3364.7084     645.1971   -4009.9055    797.26646    14700.738     -19512.6    297.32178    701.50849   0.99744107       0.6115      0.20028      0.02331     -0.07338 
+  778000    -3299.142    686.73159   -3985.8736    717.53435     14805.14   -19513.686    316.46184   -584.46054    1.0035478        0.611      0.19992      0.02334     -0.07332 
+  779000   -3341.6422    615.83578    -3957.478    815.48376    14736.262    -19512.75    283.79141    1508.4372   0.99885805       0.6105      0.19956      0.02337     -0.07326 
+  780000   -3314.8052    639.06098   -3953.8661    701.79339    14855.384   -19515.993    294.49412   -414.66964   0.99828612         0.61       0.1992       0.0234      -0.0732 
+  781000   -3344.9735      660.521   -4005.4944    762.09416    14743.829   -19516.248    304.38339     70.36922   0.99159171       0.6095      0.19884      0.02343     -0.07314 
+  782000   -3377.0824    628.35707   -4005.4395     734.7635    14765.184   -19512.891     289.5615   -861.52806   0.97701145        0.609      0.19848      0.02346     -0.07308 
+  783000   -3351.7637    668.75834   -4020.5221    710.99033    14777.381   -19515.089    308.17935    -756.5896    1.0004582       0.6085      0.19812      0.02349     -0.07302 
+  784000   -3330.4378    649.08426   -3979.5221    815.97485    14715.222   -19517.237    299.11307    1743.9987    1.0174988        0.608      0.19776      0.02352     -0.07296 
+  785000   -3378.0162    654.35112   -4032.3673    708.91256    14769.279   -19514.633    301.54017   -870.24876    1.0247462       0.6075       0.1974      0.02355      -0.0729 
+  786000   -3394.3251    652.80819   -4047.1333    747.15977    14714.552    -19515.08    300.82915   -314.96731    1.0168222        0.607      0.19704      0.02358     -0.07284 
+  787000   -3399.2539    616.80895   -4016.0629    808.39605    14684.893   -19515.014    284.23986    1180.8206    1.0192052       0.6065      0.19668      0.02361     -0.07278 
+  788000   -3435.2769    647.11196   -4082.3889    778.62924     14652.73    -19517.25    298.20419    54.322166    1.0146914        0.606      0.19632      0.02364     -0.07272 
+  789000   -3347.3564    658.04851   -4005.4049    713.05546    14793.562   -19515.978    303.24401   -804.55698   0.99702164       0.6055      0.19596      0.02367     -0.07266 
+  790000   -3390.5434    631.09313   -4021.6365    771.35427    14716.762   -19514.553    290.82234    597.22138    1.0157635        0.605       0.1956       0.0237      -0.0726 
+  791000   -3371.0813    656.61943   -4027.7007    720.37553    14764.746   -19515.592    302.58546   -926.29387   0.99536809       0.6045      0.19524      0.02373     -0.07254 
+  792000    -3379.408    661.64089   -4041.0489     806.8723    14664.021   -19516.658    304.89946    875.58664    1.0224094        0.604      0.19488      0.02376     -0.07248 
+  793000   -3330.2287    655.44134     -3985.67     734.1371    14789.294   -19514.605    302.04257   -136.47215   0.99800285       0.6035      0.19452      0.02379     -0.07242 
+  794000   -3342.8899    648.63681   -3991.5267    778.96581    14739.565   -19514.342    298.90688    833.01874      1.00883        0.603      0.19416      0.02382     -0.07236 
+  795000   -3386.4945    643.05148    -4029.546    768.11165    14713.339   -19514.676    296.33303    254.86891    1.0136166       0.6025       0.1938      0.02385      -0.0723 
+  796000   -3377.6893     659.2165   -4036.9058    745.24719    14728.467   -19515.883    303.78224   -437.91092    1.0162289        0.602      0.19344      0.02388     -0.07224 
+  797000   -3280.6097    671.94076   -3952.5505    736.93169    14817.921   -19513.625    309.64588    413.19493    1.0173133       0.6015      0.19308      0.02391     -0.07218 
+  798000   -3332.9994    672.01752   -4005.0169    825.24621    14675.938   -19511.613    309.68125    1636.1835    1.0139931        0.601      0.19272      0.02394     -0.07212 
+  799000   -3396.6024    622.67533   -4019.2778    792.83955    14699.725   -19515.431    286.94323    685.04813    1.0015246       0.6005      0.19236      0.02397     -0.07206 
+  800000   -3367.4202    657.48178    -4024.902     762.0761    14723.418   -19515.322    302.98284   -376.31579   0.98301544          0.6        0.192        0.024       -0.072 
+  801000   -3405.8457    643.76093   -4049.6066    801.59875     14657.18   -19512.749    296.65996    286.02887    1.0046154       0.5995      0.19164      0.02403     -0.07194 
+  802000   -3330.1877    648.47816   -3978.6659    715.92615    14813.779   -19514.716    298.83377   -952.31696   0.98008124        0.599      0.19128      0.02406     -0.07188 
+  803000   -3351.7743    671.15628   -4022.9306      789.837      14698.9   -19514.997    309.28437    523.27953   0.98281423       0.5985      0.19092      0.02409     -0.07182 
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+  805000   -3352.4843    627.21898   -3979.7032    768.88989    14758.539   -19510.453    289.03704    166.11024   0.99709291       0.5975       0.1902      0.02415      -0.0717 
+  806000   -3305.7485    664.12053   -3969.8691    680.53475    14855.428   -19512.225    306.04213   -1157.6491   0.99613113        0.597      0.18984      0.02418     -0.07164 
+  807000   -3392.6084    654.21998   -4046.8284    719.02429    14742.048   -19514.103    301.47973   -1127.9451    1.0199616       0.5965      0.18948      0.02421     -0.07158 
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+  812000   -3367.6593    688.78284   -4056.4421    748.48433    14707.246   -19516.965     317.4071    94.686583    1.0373676        0.594      0.18768      0.02436     -0.07128 
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+  814000   -3360.2899    658.44834   -4018.7383    734.38514    14757.872    -19514.51    303.42826   -876.22436   0.99742278        0.593      0.18696      0.02442     -0.07116 
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+  824000   -3330.6348    630.79772   -3961.4326    688.46449      14856.3   -19511.825    290.68622   -945.68062    1.0201082        0.588      0.18336      0.02472     -0.07056 
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+  826000   -3334.0546    665.70307   -3999.7577    779.74903    14728.343   -19512.503    306.77141    474.41967   0.99829779        0.587      0.18264      0.02478     -0.07044 
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+  858000   -3370.5573    693.31187   -4063.8692    766.32267    14680.251   -19513.288    319.49418   -248.40144    1.0083823        0.571      0.17112      0.02574     -0.06852 
+  859000   -3375.4512    646.42851   -4021.8797    786.42452     14700.35   -19512.979    297.88924    231.27442    1.0052398       0.5705      0.17076      0.02577     -0.06846 
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+  861000   -3367.5412    653.79101   -4021.3322    723.90563    14767.206   -19516.065    301.28205   -694.86193   0.99066217       0.5695      0.17004      0.02583     -0.06834 
+  862000   -3366.8046    635.03732    -4001.842     755.8608    14748.694   -19510.631    292.63992   -418.87732   0.98243142        0.569      0.16968      0.02586     -0.06828 
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+  864000   -3415.5799    655.95762   -4071.5375     803.7711    14633.914   -19514.082    302.28048    524.76221    1.0018373        0.568      0.16896      0.02592     -0.06816 
+  865000   -3354.9407    666.23921   -4021.1799    783.91357     14705.55   -19514.233    307.01847    38.422788    0.9850001       0.5675       0.1686      0.02595      -0.0681 
+  866000   -3397.5966    659.74664   -4057.3432    747.84605    14703.384   -19513.546    304.02655   -755.99146    1.0010488        0.567      0.16824      0.02598     -0.06804 
+  867000   -3378.2278    625.99764   -4004.2254    785.49742    14717.232   -19510.875    288.47423    719.40595     1.011985       0.5665      0.16788      0.02601     -0.06798 
+  868000   -3330.1003    686.71337   -4016.8137    781.43085     14708.22   -19511.601    316.45344    459.15292   0.99447465        0.566      0.16752      0.02604     -0.06792 
+  869000   -3373.1443    632.39673   -4005.5411    768.07004    14734.431   -19512.831    291.42308   -376.60372   0.97907107       0.5655      0.16716      0.02607     -0.06786 
+  870000   -3419.3586     626.7582   -4046.1169     778.1806     14685.97    -19513.42    288.82471    99.258406    1.0091368        0.565       0.1668       0.0261      -0.0678 
+  871000   -3347.7949    662.08035   -4009.8753    747.13601    14752.373   -19515.531    305.10197    -419.0728   0.99197711       0.5645      0.16644      0.02613     -0.06774 
+  872000   -3371.6166    640.17704   -4011.7937    706.62212    14791.888   -19514.244    295.00842   -800.27699     1.009634        0.564      0.16608      0.02616     -0.06768 
+  873000   -3296.7832    684.23121   -3981.0144     759.3245    14768.662   -19513.746    315.30961    716.61066     1.017613       0.5635      0.16572      0.02619     -0.06762 
+  874000   -3399.0166    637.89603   -4036.9127    799.78521    14673.384   -19514.257    293.95728    974.26382    1.0153567        0.563      0.16536      0.02622     -0.06756 
+  875000   -3404.1086    637.24528   -4041.3539    758.66585    14708.619   -19512.734     293.6574   -138.21111    1.0009258       0.5625        0.165      0.02625      -0.0675 
+  876000    -3439.208    634.78228   -4073.9903    815.72985    14621.559   -19513.991    292.52239    540.77831   0.99289422        0.562      0.16464      0.02628     -0.06744 
+  877000   -3365.8927    674.78575   -4040.6785     840.6803    14629.379   -19513.729    310.95691    1455.4203   0.99854614       0.5615      0.16428      0.02631     -0.06738 
+  878000   -3394.6029    662.15104   -4056.7539    730.28003    14723.254   -19514.213    305.13455   -1123.4353   0.98957446        0.561      0.16392      0.02634     -0.06732 
+  879000   -3381.1976    664.81978   -4046.0174    763.40927    14699.998    -19514.86    306.36437   -219.37737    1.0060401       0.5605      0.16356      0.02637     -0.06726 
+  880000   -3355.7241    653.09004   -4008.8141     771.0402     14726.11   -19508.932    300.95903    506.11934    1.0163328         0.56       0.1632       0.0264      -0.0672 
+  881000   -3344.0388    641.39867   -3985.4375    797.61258    14725.358   -19512.726    295.57138    1115.3369    1.0049008       0.5595      0.16284      0.02643     -0.06714 
+  882000   -3349.0809    672.17374   -4021.2546    703.01615    14786.081   -19515.633    309.75324    -1477.821    0.9963599        0.559      0.16248      0.02646     -0.06708 
+  883000   -3414.0931    625.47723   -4039.5703     759.3178    14711.903    -19513.58    288.23441   -267.31972   0.99500371       0.5585      0.16212      0.02649     -0.06702 
+  884000   -3389.5354    644.81679   -4034.3522    765.71893    14708.075   -19513.479    297.14653    94.509775   0.98962084        0.558      0.16176      0.02652     -0.06696 
+  885000   -3375.3011    663.66168   -4038.9628    739.12342    14733.596   -19516.237    305.83069   -440.52518    1.0017701       0.5575       0.1614      0.02655      -0.0669 
+  886000   -3392.4477    650.07728    -4042.525    798.40559    14667.661    -19512.48    299.57068    11.049173   0.97745304        0.557      0.16104      0.02658     -0.06684 
+  887000    -3391.013    631.83242   -4022.8454    849.56622    14637.321   -19514.386    291.16303    1734.7476   0.99146402       0.5565      0.16068      0.02661     -0.06678 
+  888000   -3426.4591    648.72173   -4075.1808    820.49433    14616.292   -19516.047    298.94601    978.29861    1.0131554        0.556      0.16032      0.02664     -0.06672 
+  889000   -3466.8232     641.0508    -4107.874    759.63622    14643.445   -19515.128    295.41107    -1240.868    0.9917962       0.5555      0.15996      0.02667     -0.06666 
+  890000   -3391.3363    649.27842   -4040.6147    767.57023    14703.228   -19515.078    299.20255    182.56843    1.0021345        0.555       0.1596       0.0267      -0.0666 
+  891000   -3385.1326    621.21861   -4006.3512    764.61873    14739.376   -19514.876    286.27194   -42.137116   0.99458966       0.5545      0.15924      0.02673     -0.06654 
+  892000   -3387.0978    632.19143   -4019.2892    767.98058    14724.648   -19515.647    291.32847   -24.153191    1.0033043        0.554      0.15888      0.02676     -0.06648 
+  893000   -3378.7402    654.54716   -4033.2874    749.37446    14728.638    -19514.67    301.63051   -250.62539    1.0041821       0.5535      0.15852      0.02679     -0.06642 
+  894000   -3372.5987    654.69876   -4027.2975    709.62751    14772.056   -19513.127    301.70037   -1191.1906   0.99210163        0.553      0.15816      0.02682     -0.06636 
+  895000   -3395.6685    628.94264   -4024.6111    773.05985    14708.873   -19512.022    289.83135    71.025417    1.0083005       0.5525       0.1578      0.02685      -0.0663 
+  896000   -3403.1823    655.17306   -4058.3554    802.89871    14647.303   -19513.041    301.91893    522.87736    1.0029736        0.552      0.15744      0.02688     -0.06624 
+  897000   -3365.4054    645.15462     -4010.56    749.59543    14750.332   -19515.899    297.30221    160.18893    1.0100774       0.5515      0.15708      0.02691     -0.06618 
+  898000   -3418.5687    631.83828    -4050.407     753.5852    14706.272     -19515.2    291.16572   -209.76411    1.0348917        0.551      0.15672      0.02694     -0.06612 
+  899000   -3338.8001     637.9865   -3976.7866    736.03743     14797.08   -19513.462    293.99897   -192.37707    1.0101925       0.5505      0.15636      0.02697     -0.06606 
+  900000   -3385.4964    621.05451   -4006.5509    699.40603    14804.526   -19514.753    286.19632   -725.45141    1.0184426         0.55        0.156        0.027       -0.066 
+  901000   -3291.3527    683.39818   -3974.7509    760.40651    14774.325    -19514.11    314.92572    499.43728    1.0143669       0.5495      0.15564      0.02703     -0.06594 
+  902000   -3358.3104    678.39972   -4036.7101    741.97798     14727.25   -19511.025    312.62232   -318.93384    1.0114994        0.549      0.15528      0.02706     -0.06588 
+  903000   -3417.9081    631.63692    -4049.545    752.42008    14709.401   -19515.181    291.07294   -270.81326    1.0140673       0.5485      0.15492      0.02709     -0.06582 
+  904000   -3388.9284    662.97107   -4051.8995    800.78431    14654.629   -19511.314    305.51244    1380.0949    1.0452096        0.548      0.15456      0.02712     -0.06576 
+  905000    -3303.111    666.68849   -3969.7995     685.9555    14853.838   -19513.351    307.22551   -810.23535     1.022396       0.5475       0.1542      0.02715      -0.0657 
+  906000   -3416.0456    655.52181   -4071.5674    758.71929    14677.965   -19512.325    302.07965   -479.11074    1.0242094        0.547      0.15384      0.02718     -0.06564 
+  907000   -3301.9076    678.89342    -3980.801    704.21989    14823.646   -19512.777    312.84983   -727.16385    1.0101158       0.5465      0.15348      0.02721     -0.06558 
+  908000   -3350.6178    656.70863   -4007.3264    716.35512     14782.08   -19511.885    302.62656   -1041.0047   0.98399618        0.546      0.15312      0.02724     -0.06552 
+  909000   -3364.8872    621.39971   -3986.2869    752.86785    14768.805   -19512.362    286.35539    -257.4548    1.0029771       0.5455      0.15276      0.02727     -0.06546 
+  910000   -3317.2262    656.57167   -3973.7979    769.83083    14760.014   -19510.902    302.56345    684.63532   0.99941124        0.545       0.1524       0.0273      -0.0654 
+  911000   -3339.0146    620.62655   -3959.6411    728.89179    14818.203   -19513.206     285.9991   -304.82993   0.99073523       0.5445      0.15204      0.02733     -0.06534 
+  912000   -3394.9228    634.35889   -4029.2817    754.36155    14724.171   -19511.672    292.32728   -357.40441   0.99837724        0.544      0.15168      0.02736     -0.06528 
+  913000   -3340.7465    652.93904   -3993.6855    739.05984    14774.145   -19512.869    300.88945    274.33688    1.0277574       0.5435      0.15132      0.02739     -0.06522 
+  914000   -3309.7487    677.30939   -3987.0581    711.63175    14804.298   -19508.471    312.11987   -853.32343   0.99079635        0.543      0.15096      0.02742     -0.06516 
+  915000    -3314.332    708.53627   -4022.8683    770.12651    14716.096   -19513.272    326.50994    518.12747    1.0236277       0.5425       0.1506      0.02745      -0.0651 
+  916000   -3346.4464     643.7322   -3990.1786    808.96035    14709.702   -19514.327    296.64672    1165.7326    1.0107742        0.542      0.15024      0.02748     -0.06504 
+  917000   -3359.2742    626.00004   -3985.2743     684.3509    14838.924   -19514.731    288.47533   -1181.5111   0.99796706       0.5415      0.14988      0.02751     -0.06498 
+  918000    -3288.622    664.04105    -3952.663     721.9818    14832.884   -19512.575    306.00551    166.63536    1.0136879        0.541      0.14952      0.02754     -0.06492 
+  919000   -3361.6391    663.82644   -4025.4656      727.526    14754.942   -19512.942    305.90661   -831.03595    1.0128433       0.5405      0.14916      0.02757     -0.06486 
+  920000    -3388.312    656.07342   -4044.3854    803.42277    14661.149   -19513.133    302.33384    126.87915   0.98318799         0.54       0.1488       0.0276      -0.0648 
+  921000   -3310.2963    658.61976   -3968.9161    720.59543    14821.558   -19515.284    303.50725   -459.90742   0.99128387       0.5395      0.14844      0.02763     -0.06474 
+  922000   -3395.7635    649.59901   -4045.3625    805.40941    14657.755   -19514.282    299.35028    1151.1474    1.0251878        0.539      0.14808      0.02766     -0.06468 
+  923000   -3304.2866    668.82552   -3973.1121    728.17745    14807.812   -19513.632     308.2103   -572.54969   0.99387584       0.5385      0.14772      0.02769     -0.06462 
+  924000   -3391.5007    658.99124    -4050.492    741.87694    14715.107   -19513.502    303.67844   -545.79947   0.98677119        0.538      0.14736      0.02772     -0.06456 
+  925000   -3403.1035    634.96068   -4038.0642    781.89653    14686.912   -19511.044     292.6046   -283.13008   0.99179846       0.5375        0.147      0.02775      -0.0645 
+  926000   -3310.8079     661.0988   -3971.9067    775.08374    14761.292   -19512.509    304.64965    100.55414   0.98456627        0.537      0.14664      0.02778     -0.06444 
+  927000   -3420.8215    611.37668   -4032.1982    822.72773     14658.31   -19516.163    281.73655    1246.3286    1.0123396       0.5365      0.14628      0.02781     -0.06438 
+  928000   -3412.2956    648.35454   -4060.6501    728.88836    14718.664   -19513.832     298.7768   -650.83511    1.0193409        0.536      0.14592      0.02784     -0.06432 
+  929000   -3320.1012    687.86321   -4007.9644    764.00354    14736.741   -19513.485    316.98331    470.31141    1.0153198       0.5355      0.14556      0.02787     -0.06426 
+  930000   -3408.9279    609.31813   -4018.2461    788.83262    14698.183   -19510.759    280.78792     613.7899    1.0114571        0.535       0.1452       0.0279      -0.0642 
+  931000   -3360.3875    679.57374   -4039.9612    793.27103    14677.305   -19513.469    313.16333    922.43945    1.0197418       0.5345      0.14484      0.02793     -0.06414 
+  932000   -3341.0982    653.50212   -3994.6003    714.56429    14798.346   -19513.088    301.14892   -851.45342    1.0039675        0.534      0.14448      0.02796     -0.06408 
+  933000   -3327.7716    673.69419   -4001.4657    751.50241    14755.281   -19513.954     310.4539    152.82809    1.0038212       0.5335      0.14412      0.02799     -0.06402 
+  934000   -3411.1014    628.82165   -4039.9231    780.79145    14686.663   -19511.834    289.77559    333.34249    1.0209835        0.533      0.14376      0.02802     -0.06396 
+  935000   -3379.4707    651.33746   -4030.8082    756.43891    14720.757   -19514.257     300.1514   -121.74986    1.0115737       0.5325       0.1434      0.02805      -0.0639 
+  936000   -3336.2594    638.39013   -3974.6495     755.7244    14773.451   -19510.474    294.18497    21.757915    1.0035821        0.532      0.14304      0.02808     -0.06384 
+  937000   -3427.5253    630.09313   -4057.6185    763.51383    14686.996   -19514.092    290.36152   -478.15012      1.00869       0.5315      0.14268      0.02811     -0.06378 
+  938000   -3368.6039    667.48598   -4036.0899    759.14459    14713.224   -19513.534    307.59301   -384.15648    0.9942014        0.531      0.14232      0.02814     -0.06372 
+  939000   -3438.7726    648.89668   -4087.6692    726.21862    14696.493   -19515.897    299.02663   -664.74961    1.0377841       0.5305      0.14196      0.02817     -0.06366 
+  940000   -3354.9614    674.88411   -4029.8455     776.0483    14701.583   -19512.176    311.00225    163.16475    1.0223327         0.53       0.1416       0.0282      -0.0636 
+  941000   -3325.2849    657.09633   -3982.3812    732.99373    14793.761   -19512.747    302.80522   -238.57933    1.0139586       0.5295      0.14124      0.02823     -0.06354 
+  942000   -3360.2121    633.73454   -3993.9467    726.68708    14785.744   -19511.376    292.03957   -356.29615    1.0236135        0.529      0.14088      0.02826     -0.06348 
+  943000   -3401.9574    650.06965   -4052.0271    739.24131    14717.595   -19512.856    299.56716   -370.53495    1.0239862       0.5285      0.14052      0.02829     -0.06342 
+  944000    -3337.071    688.92697   -4025.9979    747.47357    14735.916   -19513.574    317.47352    151.50637    1.0290793        0.528      0.14016      0.02832     -0.06336 
+  945000   -3418.0053    641.51452   -4059.5198    776.40655    14673.262   -19513.147    295.62476    439.47315    1.0197148       0.5275       0.1398      0.02835      -0.0633 
+  946000    -3364.254    627.69166   -3991.9457    728.65274    14786.011   -19511.118    289.25487   -560.03134   0.99647608        0.527      0.13944      0.02838     -0.06324 
+  947000   -3431.0327    642.59211   -4073.6248    784.90719      14650.8   -19513.124    296.12134   -162.19146    1.0086987       0.5265      0.13908      0.02841     -0.06318 
+  948000   -3342.9075    665.03031   -4007.9378    749.22936    14751.335   -19514.061    306.46138     19.42162    1.0113948        0.526      0.13872      0.02844     -0.06312 
+  949000   -3311.5868    648.63526   -3960.2221    696.02544     14852.52   -19512.696    298.90617   -844.11265   0.99575065       0.5255      0.13836      0.02847     -0.06306 
+  950000    -3353.834    665.65946   -4019.4934    721.91697    14766.395   -19510.821    306.75131   -575.48503    1.0125192        0.525        0.138       0.0285       -0.063 
+  951000   -3385.3688    641.84276   -4027.2115    779.83777    14702.274   -19513.503    295.77602   -213.07191   0.99185408       0.5245      0.13764      0.02853     -0.06294 
+  952000   -3406.3715    611.84157   -4018.2131    801.23307    14685.083   -19509.794    281.95078    1168.0861    1.0217922        0.524      0.13728      0.02856     -0.06288 
+  953000   -3322.3417     672.2678   -3994.6095    717.52807    14798.078   -19514.636    309.79659   -438.01207    1.0093334       0.5235      0.13692      0.02859     -0.06282 
+  954000   -3310.6334    664.12265   -3974.7561    708.22119    14825.389   -19513.076    306.04311   -469.39159    1.0038256        0.523      0.13656      0.02862     -0.06276 
+  955000   -3329.3889    627.29643   -3956.6854    730.48263    14822.647   -19513.302    289.07274    330.49163    1.0022669       0.5225       0.1362      0.02865      -0.0627 
+  956000    -3291.426    664.14323   -3955.5693    687.15493     14862.98   -19512.038     306.0526   -907.00688   0.99691798        0.522      0.13584      0.02868     -0.06264 
+  957000   -3390.6446    651.30813   -4041.9528    745.89624    14720.042    -19511.11    300.13789    -630.4286    1.0064801       0.5215      0.13548      0.02871     -0.06258 
+  958000   -3329.7549     673.4997   -4003.2546    718.06585    14788.116   -19512.831    310.36428   -463.04475    1.0086368        0.521      0.13512      0.02874     -0.06252 
+  959000   -3427.5476    631.72907   -4059.2766    781.17931    14667.589   -19512.638     291.1154    92.431756    1.0135718       0.5205      0.13476      0.02877     -0.06246 
+  960000    -3394.508    641.94698    -4036.455    741.04157    14731.792   -19511.772    295.82405   -34.822018    1.0261091         0.52       0.1344       0.0288      -0.0624 
+  961000   -3336.5544    676.40687   -4012.9612     805.7172    14687.817   -19511.238    311.70397    1029.4902    1.0182041       0.5195      0.13404      0.02883     -0.06234 
+  962000   -3333.4275     631.4256   -3964.8531    772.48265    14770.764    -19512.67    290.97555    873.02055     1.025609        0.519      0.13368      0.02886     -0.06228 
+  963000   -3350.7193    642.81386   -3993.5331    737.65102    14778.071   -19514.681    296.22353   -357.41097     1.006491       0.5185      0.13332      0.02889     -0.06222 
+  964000   -3355.5237    652.84343   -4008.3671    798.97798    14700.938   -19512.671    300.84539    1041.3405    1.0173184        0.518      0.13296      0.02892     -0.06216 
+  965000   -3361.3627    669.95471   -4031.3174    765.56379    14712.575   -19514.503    308.73066    114.08832    1.0137905       0.5175       0.1326      0.02895      -0.0621 
+  966000   -3429.3192    619.44409   -4048.7633    734.57814    14728.008   -19513.892     285.4542   -355.52609    1.0227714        0.517      0.13224      0.02898     -0.06204 
+  967000   -3323.2842     657.9198    -3981.204    720.11789    14807.502   -19512.889     303.1847   -758.90803   0.99122784       0.5165      0.13188      0.02901     -0.06198 
+  968000   -3351.9542    630.96105   -3982.9153    752.87022    14773.592   -19513.699    290.76148    247.23867    0.9922087        0.516      0.13152      0.02904     -0.06192 
+  969000   -3415.6328    679.60881   -4095.2417    834.68795    14580.784   -19514.986     313.1795    1111.0394    1.0345569       0.5155      0.13116      0.02907     -0.06186 
+  970000   -3420.7678    652.37835   -4073.1461    746.84779    14691.137    -19514.99    300.63107   -717.19052    1.0061381        0.515       0.1308       0.0291      -0.0618 
+  971000   -3385.1109    654.75455   -4039.8655    770.28724    14697.891   -19513.089    301.72608     687.0719    1.0359248       0.5145      0.13044      0.02913     -0.06174 
+  972000    -3336.738    684.24697    -4020.985    781.78918    14705.088   -19512.746    315.31687    722.39021    1.0141217        0.514      0.13008      0.02916     -0.06168 
+  973000   -3349.6607    633.53805   -3983.1988    767.91438    14757.035    -19512.39    291.94902    560.53653    1.0099305       0.5135      0.12972      0.02919     -0.06162 
+  974000   -3289.5224    696.97116   -3986.4936    754.41058      14765.6   -19512.592    321.18047    117.19482   0.99306447        0.513      0.12936      0.02922     -0.06156 
+  975000   -3339.3302     656.7331   -3996.0633    745.92138    14768.088    -19514.23    302.63784    -319.6939   0.99007067       0.5125        0.129      0.02925      -0.0615 
+  976000   -3389.6249    644.10352   -4033.7284    718.09589    14755.927   -19512.701    296.81783   -1132.4005    1.0032864        0.512      0.12864      0.02928     -0.06144 
+  977000   -3423.7226    638.60087   -4062.3235    750.66358    14697.429   -19513.609    294.28209   -357.55914    1.0111915       0.5115      0.12828      0.02931     -0.06138 
+  978000   -3354.8538    666.97456   -4021.8284    734.91899    14750.648   -19511.933    307.35734   -239.03125    1.0163142        0.511      0.12792      0.02934     -0.06132 
+  979000   -3362.4654     631.8822   -3994.3476    750.57731    14763.117     -19512.3    291.18597   -144.20105   0.99079924       0.5105      0.12756      0.02937     -0.06126 
+  980000   -3407.2019    639.54644   -4046.7483    799.88124    14662.971   -19513.123    294.71783    949.61216     1.030138         0.51       0.1272       0.0294      -0.0612 
+  981000   -3385.8492     680.2202   -4066.0694    756.96279    14686.409   -19512.963    313.46124    50.884344    1.0269749       0.5095      0.12684      0.02943     -0.06114 
+  982000   -3369.9798    637.51584   -4007.4957    723.80084    14776.585   -19512.442    293.78208   -848.34291   0.99220763        0.509      0.12648      0.02946     -0.06108 
+  983000   -3350.9354    668.59751   -4019.5329    766.06783    14724.574   -19512.654    308.10523    265.93912    1.0151805       0.5085      0.12612      0.02949     -0.06102 
+  984000    -3461.653    604.56523   -4066.2182    742.28697    14700.309   -19514.535    278.59767   -644.04431    1.0258113        0.508      0.12576      0.02952     -0.06096 
+  985000   -3403.5717    636.00367   -4039.5754    749.94394    14721.756   -19514.853    293.08524   -198.89567    1.0081763       0.5075       0.1254      0.02955      -0.0609 
+  986000   -3333.3122    686.20836   -4019.5205    777.45573    14712.821   -19515.152    316.22072    499.38083    1.0059181        0.507      0.12504      0.02958     -0.06084 
+  987000   -3302.6997    653.39813   -3956.0978    658.94122    14892.127   -19513.349    301.10101   -1838.6489   0.98108412       0.5065      0.12468      0.02961     -0.06078 
+  988000   -3390.3605    645.90302   -4036.2635    728.83327     14741.76   -19513.035    297.64708   -623.11529    1.0050626        0.506      0.12432      0.02964     -0.06072 
+  989000   -3354.7534    636.10979   -3990.8632    718.22471    14796.393     -19511.9    293.13414   -388.07909    1.0037707       0.5055      0.12396      0.02967     -0.06066 
+  990000   -3409.6186    649.10676   -4058.7254    730.21849    14721.884   -19515.406    299.12345   -1205.9215    1.0015011        0.505       0.1236       0.0297      -0.0606 
+  991000   -3348.6164    657.19102   -4005.8074    729.81486    14769.497   -19509.211    302.84886   -771.00323   0.98287432       0.5045      0.12324      0.02973     -0.06054 
+  992000   -3342.2906    636.27102   -3978.5616    762.47627    14764.169   -19511.405    293.20844    139.65594   0.99197553        0.504      0.12288      0.02976     -0.06048 
+  993000   -3430.2542    597.33493   -4027.5891     740.5648    14743.171   -19513.858    275.26578   -802.67886   0.98724111       0.5035      0.12252      0.02979     -0.06042 
+  994000   -3353.6325    642.12571   -3995.7582    736.21135     14777.59   -19513.693    295.90641    -291.9742    1.0177292        0.503      0.12216      0.02982     -0.06036 
+  995000   -3336.6462    641.16014   -3977.8063    744.16824    14784.156   -19511.223    295.46146   -325.25113   0.99981474       0.5025       0.1218      0.02985      -0.0603 
+  996000   -3370.3399    654.73913    -4025.079    715.59282    14767.814   -19513.758    301.71897   -992.42893    1.0080285        0.502      0.12144      0.02988     -0.06024 
+  997000   -3407.8294    651.62729   -4059.4566    793.90197     14655.54   -19513.687    300.28496    36.501859    1.0055869       0.5015      0.12108      0.02991     -0.06018 
+  998000   -3360.2879    679.77039   -4040.0583    737.96317    14727.366   -19512.433    313.25395   -404.68061     1.019442        0.501      0.12072      0.02994     -0.06012 
+  999000    -3285.961    694.17221   -3980.1332    768.79356    14755.556   -19510.687    319.89065     409.7073   0.99313778       0.5005      0.12036      0.02997     -0.06006 
+ 1000000   -3395.6398    633.82119    -4029.461    749.44671    14730.143   -19513.506     292.0795   -499.47794    1.0029344          0.5         0.12         0.03        -0.06 
+ 1001000   -3344.1356    664.90172   -4009.0373    716.37703    14781.078   -19512.996    306.40213   -959.21348    1.0182762       0.4995      0.11964      0.03003     -0.05994 
+ 1002000   -3383.2757    665.67912   -4048.9548    817.07837    14641.724   -19513.642    306.76037    649.76643    1.0057248        0.499      0.11928      0.03006     -0.05988 
+ 1003000   -3336.7595    661.81865   -3998.5781    757.84109    14752.017   -19513.502    304.98138   -43.025479   0.99737999       0.4985      0.11892      0.03009     -0.05982 
+ 1004000   -3343.6289    672.44318   -4016.0721     791.3048     14699.32   -19512.259    309.87741    194.24246   0.99400117        0.498      0.11856      0.03012     -0.05976 
+ 1005000   -3357.6264    669.75412   -4027.3805    747.88532    14732.558   -19511.869    308.63823   -156.62047   0.99932153       0.4975       0.1182      0.03015      -0.0597 
+ 1006000   -3382.3861    632.17054   -4014.5566    786.50916    14706.081     -19512.8    291.31884    988.92584    1.0276795        0.497      0.11784      0.03018     -0.05964 
+ 1007000   -3371.7422    643.36609   -4015.1083    725.08612    14766.675   -19511.266    296.47801   -613.49361    1.0188539       0.4965      0.11748      0.03021     -0.05958 
+ 1008000   -3405.9068    612.28632   -4018.1931    739.12001    14753.733    -19515.14    282.15573   -95.082125    1.0196589        0.496      0.11712      0.03024     -0.05952 
+ 1009000   -3354.3142    663.77783    -4018.092    771.93276    14718.965   -19512.462    305.88421    320.62508    1.0104086       0.4955      0.11676      0.03027     -0.05946 
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+ 1011000   -3350.4188    674.06746   -4024.4862    771.67515    14711.286   -19512.958    310.62591   -16.240119   0.99876894       0.4945      0.11604      0.03033     -0.05934 
+ 1012000   -3454.6562     630.9075   -4085.5637    815.80603    14606.579   -19511.691     290.7368    692.95211    1.0136353        0.494      0.11568      0.03036     -0.05928 
+ 1013000   -3370.4354    653.61004   -4024.0454    760.66959    14724.203   -19512.264    301.19866    508.47033    1.0199356       0.4935      0.11532      0.03039     -0.05922 
+ 1014000   -3324.4516    654.12826   -3978.5798    784.33348    14745.168   -19513.644    301.43747    743.87758    1.0062012        0.493      0.11496      0.03042     -0.05916 
+ 1015000   -3304.2091     652.2256   -3956.4347    724.54085    14824.424   -19513.352    300.56068   -179.58564    1.0029006       0.4925       0.1146      0.03045      -0.0591 
+ 1016000   -3351.3525    648.78023   -4000.1327    764.66305    14739.454   -19511.105    298.97297    139.38574    1.0018334        0.492      0.11424      0.03048     -0.05904 
+ 1017000   -3407.4531    600.96825   -4008.4214    756.74668    14743.533   -19513.569     276.9401   -358.38699     1.003156       0.4915      0.11388      0.03051     -0.05898 
+ 1018000   -3356.4309    651.01276   -4007.4436     762.2793    14735.746     -19511.1    300.00177    512.42773    1.0286621        0.491      0.11352      0.03054     -0.05892 
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+ 1021000   -3350.5771    649.68014   -4000.2573    737.12598    14768.615   -19511.568    299.38767   -57.063952    1.0165199       0.4895      0.11244      0.03063     -0.05874 
+ 1022000   -3370.0826    643.19043    -4013.273    803.89721    14689.235   -19511.587    296.39706    1172.3485    1.0266925        0.489      0.11208      0.03066     -0.05868 
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+ 1024000   -3344.3715    668.65474   -4013.0263     682.2305    14811.512   -19511.026     308.1316   -1600.6784     1.006767        0.488      0.11136      0.03072     -0.05856 
+ 1025000   -3396.9756    640.32333    -4037.299    783.24747    14688.368   -19513.918    295.07583    630.04144    1.0301311       0.4875        0.111      0.03075      -0.0585 
+ 1026000   -3371.7432    646.03555   -4017.7787    784.53281    14701.389   -19509.151    297.70816    559.82658    1.0141333        0.487      0.11064      0.03078     -0.05844 
+ 1027000   -3346.4195    700.11286   -4046.5324    831.33177    14631.596   -19513.728    322.62824    1245.3611    1.0045075       0.4865      0.11028      0.03081     -0.05838 
+ 1028000   -3365.4857    665.62869   -4031.1144    786.14567    14691.642   -19514.353    306.73713    181.52505   0.99757646        0.486      0.10992      0.03084     -0.05832 
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+ 1030000   -3414.3714    672.00353   -4086.3749     806.8648     14612.08    -19510.43    309.67481    561.56357    1.0087082        0.485       0.1092       0.0309      -0.0582 
+ 1031000   -3408.6903    638.96329   -4047.6536    815.61431    14643.519   -19512.686     294.4491    822.07793    1.0204209       0.4845      0.10884      0.03093     -0.05814 
+ 1032000   -3400.4457    639.62592   -4040.0716    822.95696    14643.186   -19512.075    294.75445    1120.4565     1.004845        0.484      0.10848      0.03096     -0.05808 
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+ 1034000   -3403.9977    648.93458   -4052.9322      757.404    14696.261   -19512.353     299.0441   -322.65192     1.010857        0.483      0.10776      0.03102     -0.05796 
+ 1035000   -3348.0256    642.52575   -3990.5514    805.61685    14710.942   -19513.826    296.09076    1459.9556    1.0128482       0.4825       0.1074      0.03105      -0.0579 
+ 1036000   -3306.4702    693.50576    -3999.976    724.63276    14780.994   -19511.531    319.58353   -488.91571   0.99443984        0.482      0.10704      0.03108     -0.05784 
+ 1037000   -3363.2869    677.41384   -4040.7007    799.81038    14668.573   -19514.055      312.168    542.35129    1.0013149       0.4815      0.10668      0.03111     -0.05778 
+ 1038000   -3335.4113     659.9987     -3995.41    769.79053    14742.013   -19512.185     304.1427    158.82009    1.0003844        0.481      0.10632      0.03114     -0.05772 
+ 1039000   -3354.4217    629.76565   -3984.1874    727.91921    14795.202   -19511.118    290.21061   -450.39438     1.006706       0.4805      0.10596      0.03117     -0.05766 
+ 1040000   -3340.4972     691.3944   -4031.8916     698.4384    14779.642   -19515.152    318.61057   -272.37793    1.0461891         0.48       0.1056       0.0312      -0.0576 
+ 1041000   -3406.5182     595.4146   -4001.9328    757.23174    14748.164    -19514.11    274.38085   -166.15694   0.99153699       0.4795      0.10524      0.03123     -0.05754 
+ 1042000   -3332.9824    650.32712   -3983.3095    703.24958    14819.325    -19510.54    299.68581   -1098.4071   0.99881929        0.479      0.10488      0.03126     -0.05748 
+ 1043000   -3348.3441    633.61118   -3981.9553    708.81383     14817.57   -19512.016    291.98272   -446.37107    1.0060787       0.4785      0.10452      0.03129     -0.05742 
+ 1044000   -3389.2798    648.33769   -4037.6175    728.68017    14741.466   -19514.029    298.76904   -463.21448    1.0310832        0.478      0.10416      0.03132     -0.05736 
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+ 1046000   -3323.7451    665.89481   -3989.6399    735.12424    14780.437   -19510.829    306.85977   -127.12925    1.0076397        0.477      0.10344      0.03138     -0.05724 
+ 1047000   -3349.4939    656.68507   -4006.1789    765.54169    14732.183   -19511.369     302.6157    255.73585    1.0116887       0.4765      0.10308      0.03141     -0.05718 
+ 1048000    -3397.824    649.69231   -4047.5163    780.11629    14677.905   -19511.374    299.39328   -16.791396     1.005943        0.476      0.10272      0.03144     -0.05712 
+ 1049000   -3358.2121    634.34693   -3992.5591    705.05405    14808.123   -19513.855    292.32177   -1334.4115   0.98412492       0.4755      0.10236      0.03147     -0.05706 
+ 1050000   -3258.0819    702.85146   -3960.9334    715.45997    14828.924   -19512.967    323.89025   -74.365064    1.0147283        0.475        0.102       0.0315       -0.057 
+ 1051000   -3340.4823    673.90829   -4014.3906    810.54646    14682.178   -19513.051    310.55256    1095.9767     1.013074       0.4745      0.10164      0.03153     -0.05694 
+ 1052000   -3349.9209    648.59997   -3998.5209    703.85529    14804.726   -19514.063     298.8899   -1114.0877    1.0082743        0.474      0.10128      0.03156     -0.05688 
+ 1053000   -3385.3952     647.0907   -4032.4859    767.80554    14705.707   -19511.488     298.1944    101.84708    1.0125599       0.4735      0.10092      0.03159     -0.05682 
+ 1054000   -3326.5892    652.19211   -3978.7813    787.23048    14738.936   -19512.748    300.54524    744.67209   0.98858295        0.473      0.10056      0.03162     -0.05676 
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+ 1057000   -3281.4259    672.81085   -3954.2368    794.12567    14755.511   -19511.411    310.04684    976.91884    1.0004109       0.4715      0.09948      0.03171     -0.05658 
+ 1058000   -3393.1976    657.92652   -4051.1241    774.28384    14682.616   -19512.658    303.18779    704.81356    1.0334849        0.471      0.09912      0.03174     -0.05652 
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+ 1060000   -3321.1225    670.58294   -3991.7054    775.06804    14742.151   -19513.433    309.02017    744.90854    1.0290876         0.47       0.0984       0.0318      -0.0564 
+ 1061000   -3431.5297    619.14082   -4050.6705    726.28031    14729.798   -19512.953    285.31444   -743.12377    1.0092925       0.4695      0.09804      0.03183     -0.05634 
+ 1062000   -3441.6753    633.15254   -4074.8278    756.53185    14681.327   -19515.881    291.77137   -947.38723   0.99070273        0.469      0.09768      0.03186     -0.05628 
+ 1063000   -3373.4385    632.70617   -4006.1447    778.95082    14721.479   -19513.181    291.56567    500.93482    1.0053451       0.4685      0.09732      0.03189     -0.05622 
+ 1064000   -3417.6569    598.16508    -4015.822     729.2076    14760.852   -19513.336    275.64834   -838.60334   0.98964414        0.468      0.09696      0.03192     -0.05616 
+ 1065000   -3366.8793     660.3271   -4027.2064    746.14681    14728.744    -19510.35    304.29404   -273.23699    1.0063608       0.4675       0.0966      0.03195      -0.0561 
+ 1066000   -3334.0986    659.43535    -3993.534    760.68521     14751.57   -19512.156     303.8831     160.5771   0.99987282        0.467      0.09624      0.03198     -0.05604 
+ 1067000   -3396.3481    621.19597   -4017.5441    754.68856    14734.311   -19512.745    286.26151    -332.7688   0.98605419       0.4665      0.09588      0.03201     -0.05598 
+ 1068000   -3373.4669    642.08497   -4015.5519    750.57049     14736.89   -19509.579    295.88764   -361.30695   0.99491855        0.466      0.09552      0.03204     -0.05592 
+ 1069000   -3414.5438    620.93147   -4035.4753    734.44757    14734.803    -19512.09    286.13962   -896.54871   0.99256933       0.4655      0.09516      0.03207     -0.05586 
+ 1070000   -3392.6763    646.80301   -4039.4793    786.33103    14681.954   -19513.548    298.06182    33.375674   0.98756016        0.465       0.0948       0.0321      -0.0558 
+ 1071000   -3413.9911    615.60838   -4029.5995    795.50103    14683.287   -19514.796    283.68661    563.92588    1.0096321       0.4645      0.09444      0.03213     -0.05574 
+ 1072000   -3374.5022     638.1257   -4012.6279    752.21382    14741.436   -19511.409    294.06311    297.66181    1.0283443        0.464      0.09408      0.03216     -0.05568 
+ 1073000   -3397.6109    643.90103    -4041.512    719.35665    14747.615   -19513.986    296.72452    -747.2515    1.0204583       0.4635      0.09372      0.03219     -0.05562 
+ 1074000   -3343.1625    661.52522   -4004.6877    721.70499    14781.054    -19513.93    304.84616   -988.12955   0.99129196        0.463      0.09336      0.03222     -0.05556 
+ 1075000   -3370.6541    644.77425   -4015.4283    841.96874    14646.128   -19510.761    297.12692    1442.7982    1.0036777       0.4625        0.093      0.03225      -0.0555 
+ 1076000   -3313.6769    685.63138   -3999.3083     754.3698    14749.935    -19510.12    315.95483    1.5898019    1.0050142        0.462      0.09264      0.03228     -0.05544 
+ 1077000    -3393.341    625.64849   -4018.9895    705.08143    14783.511   -19513.431    288.31333   -1276.4846    1.0051075       0.4615      0.09228      0.03231     -0.05538 
+ 1078000   -3300.5484    655.04448   -3955.5929    734.02371    14816.251   -19512.757    301.85968     145.1193     1.018399        0.461      0.09192      0.03234     -0.05532 
+ 1079000   -3338.9398    648.10578   -3987.0456    750.69351    14770.544   -19513.302    298.66217    -99.96249      1.00264       0.4605      0.09156      0.03237     -0.05526 
+ 1080000    -3328.732    642.15587   -3970.8878    774.05403    14763.672   -19512.809    295.92031    670.47124    1.0131777         0.46       0.0912       0.0324      -0.0552 
+ 1081000   -3394.2927    642.77478   -4037.0675    799.10645    14668.664   -19512.005    296.20552     380.7955    0.9991943       0.4595      0.09084      0.03243     -0.05514 
+ 1082000   -3405.9899    606.60793   -4012.5978    749.73418     14740.62   -19510.315    279.53899   -247.10718   0.99666283        0.459      0.09048      0.03246     -0.05508 
+ 1083000   -3349.1758    625.78796   -3974.9638    716.84056    14819.638   -19513.901     288.3776   -579.90303    1.0007393       0.4585      0.09012      0.03249     -0.05502 
+ 1084000   -3271.6658    701.66067   -3973.3264    776.03033    14760.291   -19513.781     323.3415    599.72893   0.99730156        0.458      0.08976      0.03252     -0.05496 
+ 1085000   -3417.0292    632.56505   -4049.5942    786.37661    14669.581   -19512.296    291.50064    652.13537     1.016127       0.4575       0.0894      0.03255      -0.0549 
+ 1086000   -3419.3373    638.58177   -4057.9191    810.38077    14639.359   -19510.965    294.27328    603.66557    1.0027826        0.457      0.08904      0.03258     -0.05484 
+ 1087000    -3345.553    649.58105   -3995.1341    781.27238    14729.821   -19512.244    299.34201    343.09183   0.98240074       0.4565      0.08868      0.03261     -0.05478 
+ 1088000   -3378.3987    635.30095   -4013.6996    798.36362    14693.952   -19510.235     292.7614    922.11927    1.0099053        0.456      0.08832      0.03264     -0.05472 
+ 1089000   -3345.2357    668.49482   -4013.7305    820.17523    14672.417   -19510.776    308.05791    1440.1644    1.0199811       0.4555      0.08796      0.03267     -0.05466 
+ 1090000   -3355.2423    630.49403   -3985.7363    782.57654    14739.918   -19513.872    290.54627    394.45897    1.0077418        0.455       0.0876       0.0327      -0.0546 
+ 1091000   -3346.3596    657.59825   -4003.9578    753.16127    14748.332   -19511.573    303.03652   -181.14975   0.99750093       0.4545      0.08724      0.03273     -0.05454 
+ 1092000   -3397.6524    625.22295   -4022.8754    830.10788    14654.605   -19512.733    288.11723    1274.3215     1.009917        0.454      0.08688      0.03276     -0.05448 
+ 1093000   -3321.9134     675.7945   -3997.7079    778.19357    14729.823   -19511.879    311.42177    54.555606   0.98396717       0.4535      0.08652      0.03279     -0.05442 
+ 1094000    -3381.066    623.82079   -4004.8868    729.01302    14775.151   -19514.313    287.47108   -773.76559    1.0017066        0.453      0.08616      0.03282     -0.05436 
+ 1095000   -3287.7114    663.37415   -3951.0856    789.17968    14765.434   -19513.513    305.69819     1445.634    1.0186029       0.4525       0.0858      0.03285      -0.0543 
+ 1096000    -3297.809     693.7712   -3991.5802    775.65898    14739.268   -19512.469    319.70585    79.813954   0.98168867        0.452      0.08544      0.03288     -0.05424 
+ 1097000   -3357.7679    668.20098   -4025.9689    843.66388    14636.864   -19509.585     307.9225    1614.8718    1.0135203       0.4515      0.08508      0.03291     -0.05418 
+ 1098000   -3351.7761     679.4014   -4031.1775    764.84554    14714.598   -19514.474    313.08391   -145.74746    1.0034038        0.451      0.08472      0.03294     -0.05412 
+ 1099000   -3466.9846    626.84463   -4093.8292    791.07512    14625.159   -19514.225    288.86454   -84.548467    1.0129447       0.4505      0.08436      0.03297     -0.05406 
+ 1100000   -3379.4078    622.95757   -4002.3654    726.21215    14778.977   -19513.096    287.07329   -620.76438     1.001975         0.45        0.084        0.033       -0.054 
+ 1101000   -3413.6454    638.61285   -4052.2583    840.09359     14614.72   -19511.254    294.28761    1412.7838    1.0139119       0.4495      0.08364      0.03303     -0.05394 
+ 1102000    -3362.853    661.37012   -4024.2231    782.41008    14701.161   -19512.314    304.77468    293.26512   0.99642683        0.449      0.08328      0.03306     -0.05388 
+ 1103000   -3368.1226    651.03417   -4019.1567    753.36618    14734.021    -19513.17    300.01164   -433.65492   0.99072932       0.4485      0.08292      0.03309     -0.05382 
+ 1104000   -3276.5893    690.54648   -3967.1357    712.31068    14827.082   -19510.436    318.21983   -587.33007    0.9980456        0.448      0.08256      0.03312     -0.05376 
+ 1105000   -3320.5464    664.57684   -3985.1232    757.95942    14761.324   -19511.716    306.25241    88.533589   0.99139741       0.4475       0.0822      0.03315      -0.0537 
+ 1106000   -3334.0934     655.0715   -3989.1649    793.88546    14726.429   -19513.728    301.87213    969.68264   0.99725994        0.447      0.08184      0.03318     -0.05364 
+ 1107000   -3312.0089    641.43582   -3953.4447    780.23478    14772.463   -19510.348    295.58849    1030.1269    1.0074291       0.4465      0.08148      0.03321     -0.05358 
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+ 1206000   -3375.4387    665.05325   -4040.4919    764.16349     14699.53   -19508.415    306.47196    -68.84407   0.99545516        0.397      0.04584      0.03618     -0.04764 
+ 1207000   -3296.5415    667.75268   -3964.2942    700.54041    14840.168   -19510.127    307.71591   -1384.2157   0.96911525       0.3965      0.04548      0.03621     -0.04758 
+ 1208000   -3366.3284    651.99072   -4018.3191    786.83086    14703.521   -19512.408    300.45244    169.86175   0.99033353        0.396      0.04512      0.03624     -0.04752 
+ 1209000   -3361.9293    644.99696   -4006.9262     781.2643    14720.664   -19512.385    297.22955    660.99972    1.0028082       0.3955      0.04476      0.03627     -0.04746 
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+ 1212000   -3312.7036    644.73588   -3957.4395    630.98607    14918.574   -19511.032    297.10924   -2537.6715   0.98183169        0.394      0.04368      0.03636     -0.04728 
+ 1213000   -3382.3145    629.13374   -4011.4483    732.30763    14761.172    -19510.02    289.91941   -754.99847    0.9970624       0.3935      0.04332      0.03639     -0.04722 
+ 1214000   -3353.7614    639.83196   -3993.5934    759.72199    14753.514   -19510.773     294.8494    215.38028   0.99631596        0.393      0.04296      0.03642     -0.04716 
+ 1215000   -3380.3723    637.62436   -4017.9967    732.00725    14757.626   -19511.566    293.83209   -623.99653    1.0175648       0.3925       0.0426      0.03645      -0.0471 
+ 1216000   -3418.2037    637.71761   -4055.9213    760.37413    14692.647   -19512.565    293.87506   -621.52511    1.0011853        0.392      0.04224      0.03648     -0.04704 
+ 1217000   -3346.8521    638.29399   -3985.1461    751.01713    14770.125   -19511.515    294.14067   -190.58311    0.9852785       0.3915      0.04188      0.03651     -0.04698 
+ 1218000   -3302.7751      646.669   -3949.4441    793.49662    14764.806   -19511.143    298.00006    1082.5574    1.0054288        0.391      0.04152      0.03654     -0.04692 
+ 1219000    -3330.475    681.42487   -4011.8999    744.10988    14750.463   -19510.059    314.01638   -508.75308    1.0008201       0.3905      0.04116      0.03657     -0.04686 
+ 1220000   -3325.9178       654.69   -3980.6078    833.53604    14691.571   -19510.021    301.69633    1685.8258    1.0074094         0.39       0.0408       0.0366      -0.0468 
+ 1221000   -3353.5088    652.30994   -4005.8187    787.56159    14709.523   -19509.547    300.59954    184.95106   0.99952646       0.3895      0.04044      0.03663     -0.04674 
+ 1222000   -3293.4576    672.89437   -3966.3519    736.34388    14805.912   -19514.957    310.08533   -329.25845   0.99545609        0.389      0.04008      0.03666     -0.04668 
+ 1223000   -3359.1621    653.97041   -4013.1325    789.49023    14703.331    -19510.83    301.36473    538.16015   0.99717194       0.3885      0.03972      0.03669     -0.04662 
+ 1224000   -3358.0132    639.57788   -3997.5911    817.21562    14692.377   -19512.657    294.73232    1332.1211    1.0039825        0.388      0.03936      0.03672     -0.04656 
+ 1225000   -3313.5418    632.17099   -3945.7128    772.74358    14789.403   -19513.784    291.31905    935.81374     1.002719       0.3875        0.039      0.03675      -0.0465 
+ 1226000   -3357.0588    629.31688   -3986.3757    754.19667    14767.293   -19511.683    290.00381     -203.021     1.001753        0.387      0.03864      0.03678     -0.04644 
+ 1227000   -3367.4588    642.40982   -4009.8687    771.88865    14726.553   -19511.376    296.03734   -62.096283   0.97459771       0.3865      0.03828      0.03681     -0.04638 
+ 1228000   -3348.9797    673.17957   -4022.1593    796.06249    14691.113   -19512.814    310.21675    696.42946   0.99667903        0.386      0.03792      0.03684     -0.04632 
+ 1229000   -3362.0276    660.81326   -4022.8409    751.10322    14730.361   -19509.332    304.51807   -578.19243   0.97567392       0.3855      0.03756      0.03687     -0.04626 
+ 1230000   -3400.1865    606.94344   -4007.1299    802.01107     14697.01   -19511.822    279.69361    502.69494   0.99756837        0.385       0.0372       0.0369      -0.0462 
+ 1231000     -3349.41     678.9978   -4028.4078    787.25356    14691.125   -19512.028    312.89793    740.50807     1.022343       0.3845      0.03684      0.03693     -0.04614 
+ 1232000   -3339.0475      676.136   -4015.1835     783.0138    14706.605   -19511.733    311.57914    727.10064    1.0141779        0.384      0.03648      0.03696     -0.04608 
+ 1233000   -3346.7071    653.13578   -3999.8429     714.7155    14794.245   -19512.897    300.98011   -614.23852    1.0039152       0.3835      0.03612      0.03699     -0.04602 
+ 1234000   -3400.2333    618.46819   -4018.7015    747.04556    14737.703   -19510.684    285.00448   -446.45425   0.99301111        0.383      0.03576      0.03702     -0.04596 
+ 1235000   -3438.8581    638.87798    -4077.736    749.63809    14681.197   -19513.699    294.40978   -907.97228    1.0008259       0.3825       0.0354      0.03705      -0.0459 
+ 1236000   -3376.3925    631.98794   -4008.3804    736.76272    14761.178   -19512.526    291.23469   -845.82679   0.99816151        0.382      0.03504      0.03708     -0.04584 
+ 1237000   -3435.7722    639.29155   -4075.0637    812.28284    14621.994   -19513.358    294.60036    423.78416    1.0047572       0.3815      0.03468      0.03711     -0.04578 
+ 1238000   -3359.1745    646.95285   -4006.1273    737.86071    14761.543   -19510.069    298.13087   -473.93538    1.0029135        0.381      0.03432      0.03714     -0.04572 
+ 1239000    -3353.232    689.26333   -4042.4953    783.24445    14682.998   -19514.596    317.62852    472.29603   0.99768193       0.3805      0.03396      0.03717     -0.04566 
+ 1240000   -3390.6339    658.04595   -4048.6798     775.5306    14685.125    -19513.39    303.24283    79.466793    1.0091613         0.38       0.0336       0.0372      -0.0456 
+ 1241000   -3399.8212    653.63286   -4053.4541    791.74727    14663.997   -19512.641    301.20918    492.13044    1.0197424       0.3795      0.03324      0.03723     -0.04554 
+ 1242000   -3346.2206    662.44594   -4008.6666    775.92264    14722.217   -19511.852    305.27045    445.05077    1.0097789        0.379      0.03288      0.03726     -0.04548 
+ 1243000   -3345.9602    649.37934   -3995.3396    727.50408    14782.518   -19512.029    299.24906   -861.32898    1.0005241       0.3785      0.03252      0.03729     -0.04542 
+ 1244000   -3358.4411    666.81214   -4025.2532    791.93615    14691.483   -19512.805    307.28249    687.00685    1.0108158        0.378      0.03216      0.03732     -0.04536 
+ 1245000   -3381.7134    656.43521   -4038.1486    775.63662    14698.298   -19513.939    302.50056    460.61486    1.0299652       0.3775       0.0318      0.03735      -0.0453 
+ 1246000   -3386.0536    650.41739    -4036.471    743.69947    14729.922   -19512.853    299.72741   -565.12682   0.99236541        0.377      0.03144      0.03738     -0.04524 
+ 1247000   -3379.4694    682.31485   -4061.7842    755.56409    14689.485   -19513.048     314.4265   -220.06368    1.0267145       0.3765      0.03108      0.03741     -0.04518 
+ 1248000   -3296.0099    694.54692   -3990.5568    742.44255    14770.384    -19509.32    320.06332   -184.70339    1.0202915        0.376      0.03072      0.03744     -0.04512 
+ 1249000   -3423.7952    626.72823   -4050.5235    764.45641    14689.942   -19510.449     288.8109    75.139716    1.0166287       0.3755      0.03036      0.03747     -0.04506 
+ 1250000   -3375.9261    647.38584   -4023.3119    737.01174    14748.503    -19513.74     298.3304   -94.216003    1.0278397        0.375         0.03       0.0375       -0.045 
+ 1251000   -3369.5905    644.16145    -4013.752    720.16528    14773.853   -19513.227    296.84453   -789.34703    1.0119496       0.3745      0.02964      0.03753     -0.04494 
+ 1252000   -3352.7408    648.81811   -4001.5589    747.81918    14760.119   -19512.493    298.99043   -44.736746    1.0168625        0.374      0.02928      0.03756     -0.04488 
+ 1253000   -3346.1509    653.52571   -3999.6766    766.22338    14740.432   -19509.496     301.1598    829.22358     1.023998       0.3735      0.02892      0.03759     -0.04482 
+ 1254000   -3362.8044    639.23974   -4002.0442    745.09176    14762.161   -19512.794    294.57649   -73.970953    1.0106273        0.373      0.02856      0.03762     -0.04476 
+ 1255000   -3326.9527    635.97869   -3962.9314     697.4969    14843.629    -19508.07    293.07372   -1414.9539   0.98323736       0.3725       0.0282      0.03765      -0.0447 
+ 1256000   -3386.9829    622.87195   -4009.8549    806.22234    14688.551   -19509.214    287.03383     717.4298    1.0122445        0.372      0.02784      0.03768     -0.04464 
+ 1257000   -3422.3869    650.04748   -4072.4344    848.59566    14587.131   -19512.283    299.55695    1110.4628   0.99206497       0.3715      0.02748      0.03771     -0.04458 
+ 1258000   -3390.8466    650.36864   -4041.2152    805.89195    14661.169   -19513.553    299.70495    648.08776    1.0041643        0.371      0.02712      0.03774     -0.04452 
+ 1259000   -3345.9801    633.19767   -3979.1778    684.52628     14841.87   -19509.876    291.79216   -1508.1487   0.99352362       0.3705      0.02676      0.03777     -0.04446 
+ 1260000   -3415.0324     616.7426    -4031.775     774.7519    14700.637   -19512.362    284.20929    -349.0453   0.98685558         0.37       0.0264       0.0378      -0.0444 
+ 1261000   -3351.9714      661.152   -4013.1234    747.25823    14749.025    -19512.61    304.67417   -93.742711   0.98742184       0.3695      0.02604      0.03783     -0.04434 
+ 1262000   -3346.6665    640.95551    -3987.622    750.41411    14767.343   -19512.352    295.36716   -308.63304    1.0030269        0.369      0.02568      0.03786     -0.04428 
+ 1263000   -3372.2159    652.57265   -4024.7885    757.56284     14724.94   -19511.065     300.7206    144.92553    1.0151869       0.3685      0.02532      0.03789     -0.04422 
+ 1264000   -3371.0097    659.48858   -4030.4983    795.66347    14683.716     -19513.7    303.90763    1247.5384    1.0217515        0.368      0.02496      0.03792     -0.04416 
+ 1265000   -3374.3855    633.55039   -4007.9359    740.55815    14759.983   -19513.271    291.95471   -94.287221    1.0163291       0.3675       0.0246      0.03795      -0.0441 
+ 1266000    -3401.122    648.57962   -4049.7016    824.04354    14633.089    -19511.14    298.88052    1406.7012    1.0197819        0.367      0.02424      0.03798     -0.04404 
+ 1267000   -3378.7767    642.31617   -4021.0929    779.89486    14708.711   -19513.372    295.99418    518.39944    1.0066518       0.3665      0.02388      0.03801     -0.04398 
+ 1268000   -3352.3005    641.88705   -3994.1876    769.10451    14743.111   -19512.515    295.79643    697.17976    1.0181612        0.366      0.02352      0.03804     -0.04392 
+ 1269000   -3382.0841    633.53065   -4015.6147    759.98363    14731.655   -19511.238    291.94561    344.34053    1.0249489       0.3655      0.02316      0.03807     -0.04386 
+ 1270000   -3302.9299    660.75571   -3963.6856     704.2877    14836.931    -19511.68    304.49155   -261.30175    1.0299008        0.365       0.0228       0.0381      -0.0438 
+ 1271000   -3342.8717    669.06462   -4011.9363    769.19644    14722.655   -19510.815    308.32049    710.30995    1.0143278       0.3645      0.02244      0.03813     -0.04374 
+ 1272000   -3427.5229    651.50177   -4079.0247    789.80839    14637.466   -19510.491    300.22712    171.14188    1.0022985        0.364      0.02208      0.03816     -0.04368 
+ 1273000   -3377.6332    640.98153   -4018.6147    750.02338    14737.734   -19510.757    295.37915    -305.0162    1.0072763       0.3635      0.02172      0.03819     -0.04362 
+ 1274000   -3345.0354    659.09051   -4004.1259    687.50887    14814.335   -19511.987    303.72418   -1659.1356   0.99625365        0.363      0.02136      0.03822     -0.04356 
+ 1275000   -3381.9171    642.79591    -4024.713    771.38971    14709.469   -19511.127    296.21526   -233.15814   0.98360584       0.3625        0.021      0.03825      -0.0435 
+ 1276000   -3403.1799    633.15608    -4036.336    750.63954    14720.866    -19512.21      291.773   -285.90401    1.0033662        0.362      0.02064      0.03828     -0.04344 
+ 1277000   -3340.2619    660.51905    -4000.781    750.64816    14754.512   -19512.772    304.38249    1.6166108    1.0153035       0.3615      0.02028      0.03831     -0.04338 
+ 1278000   -3349.0557    671.33451   -4020.3902    785.40518    14702.029   -19513.283     309.3665    488.49465    1.0101742        0.361      0.01992      0.03834     -0.04332 
+ 1279000   -3419.2115    622.13399   -4041.3455    790.08054    14675.198   -19511.732    286.69376    499.14896    1.0132999       0.3605      0.01956      0.03837     -0.04326 
+ 1280000   -3355.8289    646.61201   -4002.4409    765.37545     14738.53    -19513.01     297.9738    346.24547    1.0080344         0.36       0.0192       0.0384      -0.0432 
+ 1281000   -3358.6265    671.70828   -4030.3348    738.24365    14739.202   -19513.589    309.53875   -152.59938    1.0220531       0.3595      0.01884      0.03843     -0.04314 
+ 1282000   -3445.4317    635.59009   -4081.0217    780.31221    14645.678   -19511.876    292.89465   -120.51132    1.0112511        0.359      0.01848      0.03846     -0.04308 
+ 1283000   -3344.8252        661.1   -4005.9252    769.71269    14731.927   -19511.637    304.65021   -242.52269   0.98107523       0.3585      0.01812      0.03849     -0.04302 
+ 1284000   -3384.7972    634.98053   -4019.7777    752.05342    14734.616   -19512.533    292.61375   -84.599102    1.0151863        0.358      0.01776      0.03852     -0.04296 
+ 1285000   -3380.8951    660.68142   -4041.5765    686.55813    14778.536   -19510.627    304.45731   -1387.7405    1.0184061       0.3575       0.0174      0.03855      -0.0429 
+ 1286000   -3293.3111     704.2568   -3997.5679    742.63861    14763.829   -19510.285    324.53786   -3.6467538    1.0016149        0.357      0.01704      0.03858     -0.04284 
+ 1287000   -3373.3976    682.19256   -4055.5902    780.96943    14673.073   -19513.149    314.37015   -26.056825   0.99638314       0.3565      0.01668      0.03861     -0.04278 
+ 1288000   -3323.3988    670.34854   -3993.7474    777.53589    14737.126   -19512.591    308.91215    701.56477    1.0102446        0.356      0.01632      0.03864     -0.04272 
+ 1289000   -3376.4935     636.2458   -4012.7393    758.49012    14736.148   -19513.366    293.19682    276.81704    1.0255769       0.3555      0.01596      0.03867     -0.04266 
+ 1290000   -3363.2532    668.38886    -4031.642    723.82682    14750.748   -19512.025    308.00908   -715.10089     1.010018        0.355       0.0156       0.0387      -0.0426 
+ 1291000   -3347.6349    659.89666   -4007.5316    760.52423    14733.819   -19507.448    304.09568     266.0393    1.0170364       0.3545      0.01524      0.03873     -0.04254 
+ 1292000   -3352.7368    643.01499   -3995.7518     785.5134    14725.413    -19511.96    296.31621    788.19063    1.0175746        0.354      0.01488      0.03876     -0.04248 
+ 1293000   -3346.7441    643.02804   -3989.7721    786.12512    14729.069   -19509.981    296.32223    465.02146    1.0110973       0.3535      0.01452      0.03879     -0.04242 
+ 1294000   -3339.8601    684.22155   -4024.0817    761.30972    14719.401   -19511.195    315.30515    369.59052    1.0235836        0.353      0.01416      0.03882     -0.04236 
+ 1295000    -3400.027    636.83227   -4036.8592    716.86591    14758.138       -19514    293.46707   -810.99388    1.0117449       0.3525       0.0138      0.03885      -0.0423 
+ 1296000   -3334.7808    634.47269   -3969.2535    702.46634     14835.21   -19511.747    292.37973   -631.18259    1.0066587        0.352      0.01344      0.03888     -0.04224 
+ 1297000   -3337.9178    651.62607   -3989.5438    705.25954     14811.88   -19511.936     300.2844    -983.9698    1.0054276       0.3515      0.01308      0.03891     -0.04218 
+ 1298000   -3334.0691       654.69   -3988.7591    732.78937    14783.664   -19512.028    301.69633   -627.37973   0.98560407        0.351      0.01272      0.03894     -0.04212 
+ 1299000   -3320.6089    634.33026   -3954.9391    739.02665    14806.771     -19506.5    292.31409    242.22698    1.0085896       0.3505      0.01236      0.03897     -0.04206 
+ 1300000    -3358.329    651.27866   -4009.6077    740.10122    14753.808   -19508.907    300.12431   -849.74311    0.9869675         0.35        0.012        0.039       -0.042 
+ 1301000   -3367.7122    622.22766   -3989.9399    719.66588    14800.614   -19513.746    286.73693   -758.09606   0.99191723       0.3495      0.01164      0.03903     -0.04194 
+ 1302000    -3380.979     643.1177   -4024.0967    834.03365    14645.634    -19509.53    296.36355    1473.2998     1.018569        0.349      0.01128      0.03906     -0.04188 
+ 1303000   -3288.5465    667.85099   -3956.3975    701.61327     14846.41   -19509.413    307.76122   -1219.4122   0.97707711       0.3485      0.01092      0.03909     -0.04182 
+ 1304000    -3297.918    673.36815   -3971.2861    765.89672     14767.32   -19509.955    310.30365    764.22528    1.0183729        0.348      0.01056      0.03912     -0.04176 
+ 1305000    -3397.286    641.19218   -4038.4782    827.50715    14638.092   -19510.028    295.47622    1172.5808     1.014681       0.3475       0.0102      0.03915      -0.0417 
+ 1306000    -3444.978    612.66234   -4057.6403    767.32288    14678.851   -19510.334    282.32901   -251.79654     1.010996        0.347      0.00984      0.03918     -0.04164 
+ 1307000   -3420.8568    605.83827   -4026.6951    718.36925    14760.304   -19509.549    279.18432    -800.4031    1.0189944       0.3465      0.00948      0.03921     -0.04158 
+ 1308000   -3410.6694    632.30088   -4042.9703    749.63296    14714.169   -19511.627     291.3789     100.2693    1.0348469        0.346      0.00912      0.03924     -0.04152 
+ 1309000   -3332.2832    678.15914   -4010.4424    728.91197    14768.127   -19511.992    312.51145   -260.62902    1.0353719       0.3455      0.00876      0.03927     -0.04146 
+ 1310000   -3399.3646    633.46589   -4032.8305    789.68206    14683.375   -19511.406    291.91577    954.97746    1.0224094        0.345       0.0084       0.0393      -0.0414 
+ 1311000   -3448.7472    648.52351   -4097.2708    826.98842    14584.622   -19512.685    298.85467    1050.5483    1.0368741       0.3445      0.00804      0.03933     -0.04134 
+ 1312000   -3366.8531    652.61826   -4019.4714    785.05847    14702.527   -19510.865    300.74162    549.05985    1.0143908        0.344      0.00768      0.03936     -0.04128 
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+ 1416000   -3367.8698    618.90636   -3986.7762    834.03745    14682.815   -19510.639     285.2064    1244.4794    1.0027211        0.292     -0.02976      0.04248     -0.03504 
+ 1417000   -3337.9285    655.84032   -3993.7688    756.22667     14757.91   -19512.305    302.22642    578.66911    1.0286803       0.2915     -0.03012      0.04251     -0.03498 
+ 1418000   -3382.1316    648.36204   -4030.4937    794.31857    14682.389   -19513.696    298.78026    544.90355    1.0153937        0.291     -0.03048      0.04254     -0.03492 
+ 1419000   -3343.0672    675.57827   -4018.6455    727.15145    14761.458   -19512.291    311.32213   -487.42065    1.0100141       0.2905     -0.03084      0.04257     -0.03486 
+ 1420000   -3352.0079    664.76635   -4016.7742    743.69599     14747.29   -19511.877    306.33974     23.27794    1.0313679         0.29      -0.0312       0.0426      -0.0348 
+ 1421000   -3397.7785    644.40492   -4042.1834    764.55415    14699.434   -19512.197    296.95673    244.90425    1.0326884       0.2895     -0.03156      0.04263     -0.03474 
+ 1422000   -3445.1046    620.64443    -4065.749    756.80017     14684.35   -19510.787    286.00734   -397.44672    1.0117483        0.289     -0.03192      0.04266     -0.03468 
+ 1423000   -3396.5184    640.05568   -4036.5741    737.15974    14733.774   -19512.882    294.95249   -795.39654    1.0015334       0.2885     -0.03228      0.04269     -0.03462 
+ 1424000    -3425.812    633.11899    -4058.931    762.64019    14687.839   -19511.976    291.75591   -15.285612    1.0171285        0.288     -0.03264      0.04272     -0.03456 
+ 1425000   -3355.9306     670.5276   -4026.4582    785.01815    14695.701   -19511.808    308.99466    435.93222    1.0094482       0.2875       -0.033      0.04275      -0.0345 
+ 1426000   -3374.1262    686.68046   -4060.8066    782.95854    14662.303   -19510.712    316.43827   -3.8005111    1.0006998        0.287     -0.03336      0.04278     -0.03444 
+ 1427000   -3323.5492    665.86871   -3989.4179    792.69599    14724.113   -19511.636    306.84774    992.94783    1.0229701       0.2865     -0.03372      0.04281     -0.03438 
+ 1428000   -3384.2321    640.86949   -4025.1015    795.35161    14685.248    -19512.41    295.32752    576.97096    1.0075412        0.286     -0.03408      0.04284     -0.03432 
+ 1429000   -3359.9047    666.59661   -4026.5013    772.35772    14707.445    -19511.09    307.18317     120.5029   0.99617131       0.2855     -0.03444      0.04287     -0.03426 
+ 1430000   -3354.2702    661.88401   -4016.1543    829.77504     14657.09     -19508.4    305.01149    1380.4851    1.0027741        0.285      -0.0348       0.0429      -0.0342 
+ 1431000   -3345.3478    681.66951   -4027.0173    701.74742    14778.213   -19512.246    314.12911   -1256.7634    1.0025786       0.2845     -0.03516      0.04293     -0.03414 
+ 1432000    -3410.857    653.04666   -4063.9037    773.10914    14672.396    -19512.32    300.93904    310.34266    1.0173665        0.284     -0.03552      0.04296     -0.03408 
+ 1433000   -3329.4891     662.7153   -3992.2044    693.60808    14819.639   -19511.087    305.39457   -561.20202     1.029226       0.2835     -0.03588      0.04299     -0.03402 
+ 1434000   -3388.3089    679.23561   -4067.5445    775.23855    14664.767    -19512.24    313.00751   -94.386468     1.013535        0.283     -0.03624      0.04302     -0.03396 
+ 1435000   -3416.3833    651.03728   -4067.4206    777.90937    14663.662   -19512.653    300.01307    157.50426    1.0303656       0.2825      -0.0366      0.04305      -0.0339 
+ 1436000   -3348.4811    651.41363   -3999.8948    747.07153    14759.345   -19512.382     300.1865    166.73132    1.0156778        0.282     -0.03696      0.04308     -0.03384 
+ 1437000   -3294.8265    659.79204   -3954.6185    742.15247    14811.049   -19513.041    304.04747    331.68172    1.0130831       0.2815     -0.03732      0.04311     -0.03378 
+ 1438000   -3362.2864    695.34503   -4057.6314    731.72209    14717.616   -19510.823    320.43111   -1202.1617   0.99093221        0.281     -0.03768      0.04314     -0.03372 
+ 1439000   -3424.5411    626.21909   -4050.7602      743.449    14708.773   -19509.237    288.57627   -1076.7157   0.98828704       0.2805     -0.03804      0.04317     -0.03366 
+ 1440000   -3391.5972      643.327   -4034.9242    827.52284    14647.217   -19512.398       296.46    1186.1243    1.0076802         0.28      -0.0384       0.0432      -0.0336 
+ 1441000   -3366.9355    647.71183   -4014.6473    747.73749    14746.036   -19512.625    298.48063    -322.9755    0.9929098       0.2795     -0.03876      0.04323     -0.03354 
+ 1442000   -3384.9064    640.32398   -4025.2304    794.05086    14686.605    -19509.86    295.07614    446.95523   0.99197389        0.279     -0.03912      0.04326     -0.03348 
+ 1443000   -3384.7381     633.1835   -4017.9216    766.33074    14724.163   -19513.743    291.78563    421.48619    1.0287334       0.2785     -0.03948      0.04329     -0.03342 
+ 1444000   -3372.2885    657.08122   -4029.3697    711.09034    14768.077   -19511.958    302.79826   -1006.3253   0.99717919        0.278     -0.03984      0.04332     -0.03336 
+ 1445000   -3359.4438    636.76171   -3996.2055     714.7795    14796.933   -19511.294    293.43456   -996.76425   0.98990615       0.2775      -0.0402      0.04335      -0.0333 
+ 1446000   -3332.2296    661.23074   -3993.4603    774.80518     14736.64   -19509.933    304.71045    626.55046    1.0057678        0.277     -0.04056      0.04338     -0.03324 
+ 1447000   -3398.8267    626.95461   -4025.7814    829.34824    14652.195   -19511.585    288.91522    1608.1451    1.0351144       0.2765     -0.04092      0.04341     -0.03318 
+ 1448000   -3406.3134    669.56609   -4075.8795    768.26115    14664.534   -19511.737    308.55158   -659.89599    0.9920904        0.276     -0.04128      0.04344     -0.03312 
+ 1449000   -3339.0934      676.957   -4016.0504    783.79171    14706.711   -19512.227    311.95748    373.10123   0.99302959       0.2755     -0.04164      0.04347     -0.03306 
+ 1450000   -3406.9045    647.96016   -4054.8647    770.07156    14685.075   -19513.918    298.59506   -169.72369   0.98773254        0.275       -0.042       0.0435       -0.033 
+ 1451000   -3398.0712    623.02627   -4021.0975    817.42501    14666.958   -19512.005    287.10495    847.49837     1.002852       0.2745     -0.04236      0.04353     -0.03294 
+ 1452000   -3391.8466    640.82199   -4032.6686    729.68432      14746.2   -19512.817    295.30563   -692.07254    1.0175646        0.274     -0.04272      0.04356     -0.03288 
+ 1453000   -3332.9191    694.53494   -4027.4541    801.91165    14676.501   -19510.998     320.0578    838.28898    1.0105247       0.2735     -0.04308      0.04359     -0.03282 
+ 1454000   -3352.6417    652.16822   -4004.8099    738.36813    14763.363   -19511.543    300.53423   -546.90347   0.99749882        0.273     -0.04344      0.04362     -0.03276 
+ 1455000   -3452.2093    603.12643   -4055.3357    765.18619    14686.851   -19513.734    277.93464   -435.55397    1.0178206       0.2725      -0.0438      0.04365      -0.0327 
+ 1456000   -3396.6212     632.0932   -4028.7144    789.46112    14691.778   -19513.485     291.2832    484.35384    1.0149124        0.272     -0.04416      0.04368     -0.03264 
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+ 1459000   -3366.6397    648.15156   -4014.7913    801.13064    14692.623   -19512.264    298.68326    727.16275   0.99784731       0.2705     -0.04524      0.04377     -0.03246 
+ 1460000   -3401.7841    617.30495   -4019.0891    781.02928    14709.101   -19512.971    284.46843    712.25805    1.0081275         0.27      -0.0456       0.0438      -0.0324 
+ 1461000   -3365.0362    648.88582    -4013.922    770.39657    14722.532   -19509.726    299.02163    77.443435   0.99272161       0.2695     -0.04596      0.04383     -0.03234 
+ 1462000    -3347.562    629.90313   -3977.4651     774.4082    14754.934   -19511.932    290.27397   -87.422871   0.98314453        0.269     -0.04632      0.04386     -0.03228 
+ 1463000   -3384.7578    632.44377   -4017.2015    716.66752    14771.913   -19510.886    291.44475   -1394.5871   0.97731609       0.2685     -0.04668      0.04389     -0.03222 
+ 1464000   -3335.7975    680.08197   -4015.8795    745.99106    14743.515   -19510.015    313.39754   -643.86565   0.98661839        0.268     -0.04704      0.04392     -0.03216 
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+ 1466000   -3323.0436    693.00202   -4016.0456    772.46581    14719.724   -19512.565    319.35139    361.37189    1.0173216        0.267     -0.04776      0.04398     -0.03204 
+ 1467000   -3419.3769    646.08786   -4065.4648    795.22254     14646.91   -19511.779    297.73227    125.94789    1.0038331       0.2665     -0.04812      0.04401     -0.03198 
+ 1468000   -3374.2672    638.98678   -4013.2539    813.27366    14682.719   -19514.095    294.45992    1018.5344    1.0073354        0.266     -0.04848      0.04404     -0.03192 
+ 1469000   -3408.8644    641.43984   -4050.3042    742.44484    14713.933   -19510.814    295.59035   -466.41436    1.0293125       0.2655     -0.04884      0.04407     -0.03186 
+ 1470000   -3428.8142    640.82443   -4069.6387    726.72684    14711.287   -19511.657    295.30676   -1256.4565    1.0098387        0.265      -0.0492       0.0441      -0.0318 
+ 1471000    -3368.007    639.41209   -4007.4191    736.98041    14761.221   -19511.477    294.65592   -321.14509    1.0063766       0.2645     -0.04956      0.04413     -0.03174 
+ 1472000   -3431.3239    636.15249   -4067.4764    782.52003    14653.623   -19509.793    293.15381    381.47224    1.0246335        0.264     -0.04992      0.04416     -0.03168 
+ 1473000   -3361.9729    682.27206    -4044.245    773.21339    14685.571   -19508.747    314.40678    76.516713    1.0218027       0.2635     -0.05028      0.04419     -0.03162 
+ 1474000   -3335.3387    665.67724   -4001.0159    795.05804    14708.635   -19510.202     306.7595    1304.7946    1.0149417        0.263     -0.05064      0.04422     -0.03156 
+ 1475000   -3354.8808    659.48754   -4014.3683    793.22085    14698.825   -19512.433    303.90715    897.80102   0.99946918       0.2625       -0.051      0.04425      -0.0315 
+ 1476000    -3428.428    650.97342   -4079.4014    758.56019    14669.862   -19512.192    299.98364   -344.82281    1.0038009        0.262     -0.05136      0.04428     -0.03144 
+ 1477000   -3356.1567    662.45151   -4018.6082    794.61085    14691.399   -19509.193    305.27301    787.42679    1.0122721       0.2615     -0.05172      0.04431     -0.03138 
+ 1478000    -3458.417    602.63641   -4061.0534    781.50882    14664.485   -19511.615    277.70883    16.024609    1.0081644        0.261     -0.05208      0.04434     -0.03132 
+ 1479000   -3398.2936    645.59332   -4043.8869    780.91568    14680.326   -19511.258    297.50437   -50.320527    1.0029632       0.2605     -0.05244      0.04437     -0.03126 
+ 1480000   -3360.3907    662.84997   -4023.2406    705.43642    14781.984   -19513.673    305.45663   -1274.8343   0.99959473         0.26      -0.0528       0.0444      -0.0312 
+ 1481000     -3346.45    686.16193    -4032.612    803.92937    14668.745   -19511.907    316.19933    1033.1902    1.0294516       0.2595     -0.05316      0.04443     -0.03114 
+ 1482000   -3391.5314    644.62297   -4036.1544    747.25824    14724.617   -19511.618    297.05721    227.24722    1.0308987        0.259     -0.05352      0.04446     -0.03108 
+ 1483000   -3333.8394    693.73845   -4027.5779    743.18124    14736.265   -19512.313    319.69076    264.42054    1.0196843       0.2585     -0.05388      0.04449     -0.03102 
+ 1484000   -3319.5398    661.28188   -3980.8217    784.35409      14736.5   -19505.719    304.73402    1012.8469    1.0098354        0.258     -0.05424      0.04452     -0.03096 
+ 1485000   -3324.4069    657.15799   -3981.5649    725.93442    14796.149   -19509.926    302.83364   -832.98494   0.97868408       0.2575      -0.0546      0.04455      -0.0309 
+ 1486000     -3412.73    618.90352   -4031.6335    838.65779    14639.488   -19512.737    285.20509    1435.2782    1.0071434        0.257     -0.05496      0.04458     -0.03084 
+ 1487000    -3361.811    639.04969   -4000.8607    753.72253    14752.056   -19513.242    294.48891    34.467086    1.0052761       0.2565     -0.05532      0.04461     -0.03078 
+ 1488000   -3373.0534    638.29669   -4011.3501    750.03434    14743.851   -19511.736    294.14191   -28.391462    1.0134539        0.256     -0.05568      0.04464     -0.03072 
+ 1489000   -3440.7091    630.60242   -4071.3115    761.46804    14674.271   -19512.538    290.59621   -547.01067    1.0000709       0.2555     -0.05604      0.04467     -0.03066 
+ 1490000   -3419.0601    630.31735   -4049.3774    738.06397    14718.416   -19511.069    290.46485    -860.0294   0.99618954        0.255      -0.0564       0.0447      -0.0306 
+ 1491000   -3335.6131    650.30641   -3985.9195    737.63618    14780.493   -19511.491    299.67627    47.672203    1.0210045       0.2545     -0.05676      0.04473     -0.03054 
+ 1492000   -3424.4598    646.53029   -4070.9901    788.77803    14643.685   -19510.542    297.93614    586.10475    1.0271594        0.254     -0.05712      0.04476     -0.03048 
+ 1493000   -3362.5745    637.80752    -4000.382    750.68646    14755.455   -19512.523    293.91649   -25.518135     1.001835       0.2535     -0.05748      0.04479     -0.03042 
+ 1494000   -3399.6604    640.58362    -4040.244    792.88517    14673.286   -19511.928    295.19578    275.39582   0.98886324        0.253     -0.05784      0.04482     -0.03036 
+ 1495000   -3300.2264     665.7582   -3965.9846    704.58363    14833.641    -19509.57    306.79681   -1127.2484    0.9938201       0.2525      -0.0582      0.04485      -0.0303 
+ 1496000   -3404.8285    645.68971   -4050.5182    773.26213    14682.624   -19510.486    297.54879    6.7360812    1.0087917        0.252     -0.05856      0.04488     -0.03024 
+ 1497000   -3360.8446    650.07104   -4010.9156    724.25733    14771.332   -19510.044    299.56781   -723.44178   0.99821741       0.2515     -0.05892      0.04491     -0.03018 
+ 1498000   -3335.1633    690.20679   -4025.3701    760.34765    14719.908   -19512.361    318.06329     58.65931    1.0054555        0.251     -0.05928      0.04494     -0.03012 
+ 1499000   -3345.7118    674.73102   -4020.4428    788.33026    14696.272   -19511.453     310.9317    209.60951   0.98952896       0.2505     -0.05964      0.04497     -0.03006 
+ 1500000   -3327.2998    671.80073   -3999.1006    745.76585    14755.867    -19507.33    309.58135   -241.07066   0.99371134         0.25        -0.06        0.045        -0.03 
+ 1501000   -3391.5527    632.61515   -4024.1679    721.99508    14762.325   -19513.237    291.52373   -1609.6529   0.96501156       0.2495     -0.06036      0.04503     -0.02994 
+ 1502000   -3355.0437    674.65603   -4029.6998    809.83105    14666.486   -19512.636    310.89714    744.35022   0.99205568        0.249     -0.06072      0.04506     -0.02988 
+ 1503000   -3415.1879    633.84563   -4049.0335    814.30054    14642.716   -19511.084    292.09076    766.18749    1.0074447       0.2485     -0.06108      0.04509     -0.02982 
+ 1504000   -3334.6981    655.88231   -3990.5804    731.07447    14782.996   -19511.852    302.24578   -330.09109    1.0130325        0.248     -0.06144      0.04512     -0.02976 
+ 1505000   -3331.2969    652.34625   -3983.6431    701.30698    14820.179   -19511.099    300.61627   -545.38599      1.03784       0.2475      -0.0618      0.04515      -0.0297 
+ 1506000   -3298.9707    672.37755   -3971.3483    730.20055    14802.506   -19510.703    309.84716    -30.65566   0.99881905        0.247     -0.06216      0.04518     -0.02964 
+ 1507000   -3331.7166    656.64902   -3988.3656    760.03448    14757.675   -19512.713    302.59909    48.940348   0.98478598       0.2465     -0.06252      0.04521     -0.02958 
+ 1508000   -3408.4569    657.61042   -4066.0673    799.79186    14643.325   -19513.774    303.04213   -47.923542   0.98413055        0.246     -0.06288      0.04524     -0.02952 
+ 1509000   -3385.9626    630.47341    -4016.436    759.97195    14727.026   -19510.463    290.53676   -84.304886    1.0050155       0.2455     -0.06324      0.04527     -0.02946 
+ 1510000   -3371.6627    633.04196   -4004.7046    746.47382    14756.399   -19512.918    291.72041   -241.09733    1.0055991        0.245      -0.0636       0.0453      -0.0294 
+ 1511000   -3376.9617    660.56466   -4037.5264    700.85444    14766.139   -19510.259    304.40351    -1796.386    0.9708622       0.2445     -0.06396      0.04533     -0.02934 
+ 1512000   -3378.6857    646.19312   -4024.8788    774.87081    14703.037   -19511.287    297.78077    216.03416    1.0104342        0.244     -0.06432      0.04536     -0.02928 
+ 1513000   -3368.8944    637.85897   -4006.7533    796.54238    14701.227    -19510.26     293.9402    527.31459    1.0005985       0.2435     -0.06468      0.04539     -0.02922 
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+ 1599000   -3344.4968    640.93811   -3985.4349    769.02003    14750.662   -19511.316    295.35914    308.05947    1.0014403       0.2005     -0.09564      0.04797     -0.02406 
+ 1600000   -3375.6241    649.68962   -4025.3137    770.63508    14710.715   -19512.468    299.39204    123.17764    1.0132573          0.2       -0.096        0.048       -0.024 
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+ 1602000   -3335.4201    661.57044   -3996.9906    761.67042    14748.021   -19513.179    304.86699    726.78614    1.0106668        0.199     -0.09672      0.04806     -0.02388 
+ 1603000   -3357.4763    674.83138   -4032.3077    747.24852    14727.593     -19510.9    310.97794   -424.25358    1.0043213       0.1985     -0.09708      0.04809     -0.02382 
+ 1604000   -3389.8179    640.03173   -4029.8497    732.83369    14748.906   -19514.753    294.94146   -497.20223    1.0160392        0.198     -0.09744      0.04812     -0.02376 
+ 1605000   -3373.5726    654.52787   -4028.1004    746.85077    14730.538    -19510.94    301.62162    37.295332     1.017029       0.1975      -0.0978      0.04815      -0.0237 
+ 1606000   -3398.4564    661.84711   -4060.3035    794.06776    14651.694   -19510.999    304.99449     282.0111    1.0007718        0.197     -0.09816      0.04818     -0.02364 
+ 1607000   -3326.0188    671.94359   -3997.9623    757.66217    14749.174   -19512.231    309.64718   -282.09201    0.9788157       0.1965     -0.09852      0.04821     -0.02358 
+ 1608000   -3392.2373    672.39139   -4064.6286     759.7431    14681.305   -19512.626    309.85354   -627.97928   0.99259822        0.196     -0.09888      0.04824     -0.02352 
+ 1609000   -3354.9653     667.4181   -4022.3834    771.43884    14708.796   -19509.905    307.56173   -120.93328   0.99631181       0.1955     -0.09924      0.04827     -0.02346 
+ 1610000   -3300.5996    648.76273   -3949.3623    749.51774    14806.273    -19512.99     298.9649   -42.182934    0.9792793        0.195      -0.0996       0.0483      -0.0234 
+ 1611000    -3361.904    666.91688   -4028.8209     735.3771    14742.472   -19512.245    307.33076    15.239714    1.0322787       0.1945     -0.09996      0.04833     -0.02334 
+ 1612000   -3335.4372    652.36044   -3987.7977    729.04663    14784.653   -19508.496    300.62282   -494.62145    1.0163787        0.194     -0.10032      0.04836     -0.02328 
+ 1613000   -3393.5546    676.55887   -4070.1135    753.81369    14680.737   -19512.878    311.77401   -466.19894    1.0100912       0.1935     -0.10068      0.04839     -0.02322 
+ 1614000   -3375.9336    652.49463   -4028.4283    794.39962     14683.29   -19514.052    300.68465    535.28792    1.0048896        0.193     -0.10104      0.04842     -0.02316 
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+ 1621000   -3339.3104    641.77952   -3981.0899     741.4084    14780.287   -19513.433    295.74688    23.863503    1.0204245       0.1895     -0.10356      0.04863     -0.02274 
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+ 1641000   -3342.6088    663.33286   -4005.9417    741.24085    14759.717   -19512.602    305.67916   -387.61697    0.9972781       0.1795     -0.11076      0.04923     -0.02154 
+ 1642000   -3426.9919    630.22451   -4057.2165    755.98882    14692.621   -19512.748    290.42207   -602.85876    0.9903948        0.179     -0.11112      0.04926     -0.02148 
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+ 1644000   -3362.2444    609.82268   -3972.0671    763.99717    14772.391   -19512.388    281.02043    585.44829    1.0211759        0.178     -0.11184      0.04932     -0.02136 
+ 1645000   -3318.8865    682.64682   -4001.5334     724.7546    14780.202   -19512.366    314.57948   -504.03569   0.99559817       0.1775      -0.1122      0.04935      -0.0213 
+ 1646000   -3400.7655    657.72619   -4058.4917    790.77525    14657.439   -19512.245    303.09548    92.373571   0.99014189        0.177     -0.11256      0.04938     -0.02124 
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+ 1659000   -3377.4574    686.94144   -4064.3989    750.71534    14692.936   -19512.129    316.55854   -681.21074    1.0008713       0.1705     -0.11724      0.04977     -0.02046 
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+ 1670000   -3371.0579    636.41372   -4007.4717    724.24402    14771.581   -19511.275     293.2742    -993.5473   0.99224465        0.165      -0.1212       0.0501      -0.0198 
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+ 1674000   -3331.1719    677.62613   -4008.7981    732.64195    14762.793   -19510.594    312.26583   -628.32935   0.99571918        0.163     -0.12264      0.05022     -0.01956 
+ 1675000   -3372.2206    656.94633   -4029.1669    769.81251    14702.867     -19509.8     302.7361   -87.675221    1.0204493       0.1625       -0.123      0.05025      -0.0195 
+ 1676000   -3374.6742     660.2108    -4034.885    766.84314     14706.13   -19514.136    304.24044   -73.586188    1.0006237        0.162     -0.12336      0.05028     -0.01944 
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+ 1678000   -3425.7825    656.22106   -4082.0035    782.38639    14643.931   -19511.611    302.40188    192.57603    1.0153624        0.161     -0.12408      0.05034     -0.01932 
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+ 1681000   -3297.5651    658.05331   -3955.6184    707.72759    14837.914   -19510.134    303.24622    -673.2864   0.97981467       0.1595     -0.12516      0.05043     -0.01914 
+ 1682000   -3404.0107     647.8211   -4051.8318    762.48071    14691.532   -19513.005    298.53098   -724.01761   0.99361869        0.159     -0.12552      0.05046     -0.01908 
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+ 1684000   -3363.6552    629.30906   -3992.9643    777.24751    14731.868   -19510.875     290.0002    475.09589    1.0035441        0.158     -0.12624      0.05052     -0.01896 
+ 1685000   -3351.5123    677.88899   -4029.4013    721.46905    14750.932   -19511.833    312.38696   -792.04664   0.99811722       0.1575      -0.1266      0.05055      -0.0189 
+ 1686000   -3377.4492    639.77896   -4017.2282    710.45511    14777.037   -19511.739    294.82498   -929.59084    1.0160006        0.157     -0.12696      0.05058     -0.01884 
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+ 1688000   -3379.7192    654.48821   -4034.2075    788.50189    14678.772   -19509.129    301.60334    237.63461   0.98709076        0.156     -0.12768      0.05064     -0.01872 
+ 1689000    -3341.796    629.46959   -3971.2655    779.68632    14753.017   -19512.092    290.07418    1067.2052    1.0084602       0.1555     -0.12804      0.05067     -0.01866 
+ 1690000   -3318.6667    654.40573   -3973.0724    746.15371    14785.305   -19513.051    301.56533    -88.98066   0.99511298        0.155      -0.1284       0.0507      -0.0186 
+ 1691000   -3359.7769    670.41194   -4030.1889    801.96728    14675.138   -19513.961    308.94136    686.39474   0.99874973       0.1545     -0.12876      0.05073     -0.01854 
+ 1692000   -3316.3416    681.96423   -3998.3058    780.64669    14727.787   -19512.851    314.26493    750.51973   0.99917608        0.154     -0.12912      0.05076     -0.01848 
+ 1693000    -3353.168    653.15259   -4006.3206    821.30192    14674.923   -19510.306    300.98786    967.59917   0.98907277       0.1535     -0.12948      0.05079     -0.01842 
+ 1694000   -3289.0299    669.69527   -3958.7252    775.93905    14769.017   -19510.916    308.61111   -159.20878   0.97614791        0.153     -0.12984      0.05082     -0.01836 
+ 1695000   -3323.5645     662.9094   -3986.4739    824.78684    14692.563   -19510.923    305.48402    1261.8987   0.99530561       0.1525      -0.1302      0.05085      -0.0183 
+ 1696000   -3416.1253     626.8649   -4042.9902    768.43765    14696.795   -19511.426    288.87388   -388.26893   0.98336652        0.152     -0.13056      0.05088     -0.01824 
+ 1697000   -3355.0631    682.11228   -4037.1754    714.79325    14758.125   -19514.102    314.33315   -891.47444    1.0007026       0.1515     -0.13092      0.05091     -0.01818 
+ 1698000   -3319.9722    647.36335   -3967.3356    763.38719    14773.929    -19512.41    298.32004     105.8252    1.0013155        0.151     -0.13128      0.05094     -0.01812 
+ 1699000   -3390.2721     632.4186   -4022.6907    815.76699    14667.127   -19512.261    291.43315    966.16791     1.014472       0.1505     -0.13164      0.05097     -0.01806 
+ 1700000   -3325.3152    632.02427   -3957.3395    738.72676    14810.372   -19513.388    291.25143    129.17011    1.0016239         0.15       -0.132        0.051       -0.018 
+ 1701000   -3387.3769    646.43576   -4033.8127    824.57689    14644.391   -19511.932    297.89259    948.93213    1.0040293       0.1495     -0.13236      0.05103     -0.01794 
+ 1702000   -3420.9923    637.67331   -4058.6657    747.90635    14697.627   -19512.551    293.85464   -825.98201    1.0180169        0.149     -0.13272      0.05106     -0.01788 
+ 1703000   -3370.6527     632.0997   -4002.7524    695.46369     14806.76   -19512.839     291.2862   -1123.8793    1.0068113       0.1485     -0.13308      0.05109     -0.01782 
+ 1704000   -3372.9736    660.17656   -4033.1501      735.263    14738.701   -19513.703    304.22467   -387.29673     1.007443        0.148     -0.13344      0.05112     -0.01776 
+ 1705000   -3412.6745    637.41085   -4050.0853    758.37238    14695.394   -19511.703     293.7337   -172.05578     1.012795       0.1475      -0.1338      0.05115      -0.0177 
+ 1706000   -3373.7053    659.34851   -4033.0539    800.48648    14662.949   -19507.859    303.84308    606.66384    1.0211806        0.147     -0.13416      0.05118     -0.01764 
+ 1707000   -3332.8901     679.9083   -4012.7984    749.46973     14742.39   -19511.932    313.31751   -52.420437    1.0220311       0.1465     -0.13452      0.05121     -0.01758 
+ 1708000   -3345.0879    664.71119   -4009.7991    795.86893    14701.774   -19512.833    306.31432    1215.7945    1.0301091        0.146     -0.13488      0.05124     -0.01752 
+ 1709000   -3398.0325    662.04895   -4060.0814    754.13778    14691.789   -19513.058     305.0875   -481.16317   0.98983323       0.1455     -0.13524      0.05127     -0.01746 
+ 1710000   -3381.2038     669.3007   -4050.5045    761.38316    14694.951   -19513.561    308.42928    -143.7532    1.0101103        0.145      -0.1356       0.0513      -0.0174 
+ 1711000   -3357.8239    653.72577   -4011.5497    674.36401     14820.28   -19513.657    301.25199   -1757.1841    1.0285649       0.1445     -0.13596      0.05133     -0.01734 
+ 1712000   -3325.8465    681.36959   -4007.2161    765.51839    14731.011   -19512.449     313.9909    940.69505    1.0271361        0.144     -0.13632      0.05136     -0.01728 
+ 1713000   -3460.3769    641.10959   -4101.4865    823.24729    14583.509   -19512.423    295.43816    993.25942     1.020646       0.1435     -0.13668      0.05139     -0.01722 
+ 1714000   -3418.3851    657.81816   -4076.2032    803.34047    14628.856   -19511.978    303.13786    296.38674     1.008793        0.143     -0.13704      0.05142     -0.01716 
+ 1715000   -3393.9727    624.37454   -4018.3473    793.24732    14694.117   -19512.317    287.72626   -50.910232   0.98284224       0.1425      -0.1374      0.05145      -0.0171 
+ 1716000   -3428.9609    642.51893   -4071.4798     803.3853    14629.585   -19512.738    296.08762    211.55387    1.0021447        0.142     -0.13776      0.05148     -0.01704 
+ 1717000   -3341.3487    667.16534   -4008.5141    763.42647    14732.155   -19513.008    307.44526    405.00531    1.0033797       0.1415     -0.13812      0.05151     -0.01698 
+ 1718000   -3401.2358    641.69054   -4042.9263    755.69641    14706.598   -19513.257    295.70588   -213.88448    1.0190453        0.141     -0.13848      0.05154     -0.01692 
+ 1719000   -3391.1143    646.09196   -4037.2063    820.09177     14647.03   -19513.153    297.73416     1129.396    1.0263603       0.1405     -0.13884      0.05157     -0.01686 
+ 1720000   -3429.1137    651.49071   -4080.6044    759.03442     14667.35   -19512.882    300.22202   -195.19204    1.0083384         0.14      -0.1392       0.0516      -0.0168 
+ 1721000   -3282.4207    673.45533    -3955.876     696.2761    14854.567   -19512.618    310.34383   -747.00136   0.99462668       0.1395     -0.13956      0.05163     -0.01674 
+ 1722000     -3341.42    642.01278   -3983.4328    766.07099    14753.913   -19510.554    295.85437    388.12743    1.0017544        0.139     -0.13992      0.05166     -0.01668 
+ 1723000   -3326.0765     656.1051   -3982.1817    724.13505    14800.188   -19513.692    302.34844   -864.75284   0.99130105       0.1385     -0.14028      0.05169     -0.01662 
+ 1724000   -3321.7249    663.41924   -3985.1442    710.13464     14811.19   -19511.635    305.71897   -500.15959    1.0048711        0.138     -0.14064      0.05172     -0.01656 
+ 1725000   -3403.3469     637.5757   -4040.9226    735.57987     14730.36   -19514.081    293.80966   -35.586872     1.040382       0.1375       -0.141      0.05175      -0.0165 
+ 1726000   -3364.3717    654.75715   -4019.1289    769.41768    14715.318   -19513.857    301.72728   -220.90161   0.98787429        0.137     -0.14136      0.05178     -0.01644 
+ 1727000   -3355.1793     666.0734   -4021.2527    729.95715    14755.244   -19513.965    306.94207   -1272.3468   0.98595945       0.1365     -0.14172      0.05181     -0.01638 
+ 1728000   -3318.5751    679.58951   -3998.1646    738.62707     14772.57   -19512.502     313.1706   -169.94378    1.0008394        0.136     -0.14208      0.05184     -0.01632 
+ 1729000   -3327.9375    663.17271   -3991.1102    773.20617    14739.764   -19510.844    305.60536    531.15372    1.0070269       0.1355     -0.14244      0.05187     -0.01626 
+ 1730000   -3362.1753    669.87111   -4032.0464    791.86687    14679.629   -19511.545    308.69214     897.3561     1.024866        0.135      -0.1428       0.0519      -0.0162 
+ 1731000   -3327.6406    673.48348   -4001.1241    718.51964    14785.296   -19512.335     310.3568   -836.67289   0.99948024       0.1345     -0.14316      0.05193     -0.01614 
+ 1732000   -3327.5278    700.93946   -4028.4672    764.62539    14713.373    -19511.62    323.00915   -105.32978   0.99193001        0.134     -0.14352      0.05196     -0.01608 
+ 1733000   -3385.0269    610.37232   -3995.3992    823.36648    14684.957   -19509.649    281.27372    1801.6889     1.024659       0.1335     -0.14388      0.05199     -0.01602 
+ 1734000   -3402.2721    665.65793     -4067.93    754.24775    14689.646   -19514.713    306.75061   -283.83762    1.0166495        0.133     -0.14424      0.05202     -0.01596 
+ 1735000   -3366.1547    642.48681   -4008.6416     732.1258    14763.091   -19509.283    296.07282   -646.33092    1.0056461       0.1325      -0.1446      0.05205      -0.0159 
+ 1736000   -3386.0344     626.3649   -4012.3993    776.47687    14716.971   -19512.738    288.64346    257.76455   0.99783636        0.132     -0.14496      0.05208     -0.01584 
+ 1737000   -3406.4766    668.89483   -4075.3715    761.22959    14670.861   -19513.438    308.24224   -189.98743    1.0079997       0.1315     -0.14532      0.05211     -0.01578 
+ 1738000    -3338.194    638.91309   -3977.1071    726.92793    14799.427   -19508.398    294.42597   -335.31005     1.005683        0.131     -0.14568      0.05214     -0.01572 
+ 1739000   -3369.0981    639.01855   -4008.1167    727.85611    14767.972   -19511.133    294.47456   -1119.6979   0.99302424       0.1305     -0.14604      0.05217     -0.01566 
+ 1740000   -3340.2637    654.91133    -3995.175    719.32103    14790.383   -19510.586    301.79832   -94.585271    1.0246386         0.13      -0.1464       0.0522      -0.0156 
+ 1741000   -3270.2307    660.38515   -3930.6158    703.33352    14869.032   -19511.834    304.32079    63.678834     1.019186       0.1295     -0.14676      0.05223     -0.01554 
+ 1742000   -3344.2898       653.27   -3997.5598    776.64609    14733.898   -19514.399    301.04196     273.0514   0.99636073        0.129     -0.14712      0.05226     -0.01548 
+ 1743000   -3376.6581    611.99162   -3988.6497    710.13804    14808.504    -19511.59    282.01993   -1299.0723   0.98028081       0.1285     -0.14748      0.05229     -0.01542 
+ 1744000    -3334.256    645.34208   -3979.5981     702.3646     14824.09   -19513.833    297.38859   -1014.0389   0.99695221        0.128     -0.14784      0.05232     -0.01536 
+ 1745000   -3343.6595     678.9851   -4022.6446    761.64738    14720.318   -19512.281    312.89208   -134.67688   0.99740203       0.1275      -0.1482      0.05235      -0.0153 
+ 1746000   -3367.1335     652.0181   -4019.1516    803.87926    14682.976   -19511.528    300.46505    732.95795    1.0151814        0.127     -0.14856      0.05238     -0.01524 
+ 1747000   -3329.4447    651.84448   -3981.2892    747.41465    14777.815   -19511.452    300.38505   -209.91766   0.99793125       0.1265     -0.14892      0.05241     -0.01518 
+ 1748000   -3396.0635    643.56814   -4039.6317     775.9162    14687.925   -19512.389    296.57112    688.75804    1.0334546        0.126     -0.14928      0.05244     -0.01512 
+ 1749000   -3425.9781    620.93175   -4046.9099    776.75381    14680.765    -19512.36    286.13975    131.16516    1.0122039       0.1255     -0.14964      0.05247     -0.01506 
+ 1750000   -3353.4239    652.69868   -4006.1226    731.34868    14772.003   -19514.223    300.77868   -350.10845    1.0223883        0.125        -0.15       0.0525       -0.015 
+ 1751000   -3353.6536    664.78139    -4018.435    713.11704    14775.532   -19513.407    306.34668   -1131.7756    1.0074101       0.1245     -0.15036      0.05253     -0.01494 
+ 1752000   -3323.5053    633.69944   -3957.2047    716.47892    14831.921   -19510.973    292.02339   -159.15186    1.0211918        0.124     -0.15072      0.05256     -0.01488 
+ 1753000   -3391.2448    649.42286   -4040.6677    774.12942     14695.37   -19514.991    299.26911    486.48069    1.0198645       0.1235     -0.15108      0.05259     -0.01482 
+ 1754000     -3351.91    665.36451   -4017.2745    770.24303    14715.253   -19509.106    306.61539     532.9563     1.031217        0.123     -0.15144      0.05262     -0.01476 
+ 1755000     -3398.43    644.85858   -4043.2885     779.3272    14684.703    -19513.29    297.16578    520.25384    1.0378448       0.1225      -0.1518      0.05265      -0.0147 
+ 1756000   -3397.8461    624.68992    -4022.536    733.96652    14751.129   -19512.921     287.8716   -119.95277    1.0337889        0.122     -0.15216      0.05268     -0.01464 
+ 1757000   -3345.5224    641.31608   -3986.8385     772.1242    14746.746   -19510.759    295.53332    635.01306    1.0074243       0.1215     -0.15252      0.05271     -0.01458 
+ 1758000   -3366.3268    631.30451   -3997.6313    750.94554    14755.967   -19512.434    290.91975   -32.915326    1.0099568        0.121     -0.15288      0.05274     -0.01452 
+ 1759000   -3454.5066    606.27426   -4060.7809    802.58635    14642.026   -19512.252    279.38523   -14.124883    1.0123277       0.1205     -0.15324      0.05277     -0.01446 
+ 1760000   -3352.5278    675.25986   -4027.7877    753.46863    14721.668   -19510.504     311.1754    -308.6011     1.002719         0.12      -0.1536       0.0528      -0.0144 
+ 1761000   -3381.5919    672.28632   -4053.8782    739.13283    14714.109   -19513.484    309.80512   -487.35969    1.0111184       0.1195     -0.15396      0.05283     -0.01434 
+ 1762000   -3379.9008    667.99278   -4047.8936    751.97942    14710.407   -19513.894    307.82656    -334.3455    1.0088171        0.119     -0.15432      0.05286     -0.01428 
+ 1763000   -3425.0741    629.35984   -4054.4339      700.694    14751.451   -19511.504     290.0236   -1754.7353   0.99421788       0.1185     -0.15468      0.05289     -0.01422 
+ 1764000   -3349.8461    651.68199   -4001.5281    778.54516    14729.516   -19513.772    300.31017    573.13489    1.0054949        0.118     -0.15504      0.05292     -0.01416 
+ 1765000   -3391.4917    623.76703   -4015.2588      774.959    14713.623   -19511.495    287.44631    489.37114    1.0170018       0.1175      -0.1554      0.05295      -0.0141 
+ 1766000   -3358.3643     640.4046   -3998.7689    733.06238    14775.395   -19513.334    295.11328   -534.68112   0.99443774        0.117     -0.15576      0.05298     -0.01404 
+ 1767000   -3327.4403     677.2285   -4004.6688    722.05985      14779.3   -19511.512    312.08259   -801.11874    1.0024749       0.1165     -0.15612      0.05301     -0.01398 
+ 1768000   -3341.4133    630.94992   -3972.3632    756.04004    14773.876   -19509.287    290.75635    132.67376    1.0079939        0.116     -0.15648      0.05304     -0.01392 
+ 1769000   -3361.5496     635.7591   -3997.3087    735.11934    14770.526    -19511.66    292.97253   -289.11872   0.99350274       0.1155     -0.15684      0.05307     -0.01386 
+ 1770000   -3307.9889    672.77242   -3980.7613    784.08425    14740.201   -19513.176    310.02913    731.55466   0.99939901        0.115      -0.1572       0.0531      -0.0138 
+ 1771000    -3376.943    646.15452   -4023.0975    782.48114    14701.335   -19513.805    297.76298    302.87499    1.0006198       0.1145     -0.15756      0.05313     -0.01374 
+ 1772000   -3319.5525    664.37837   -3983.9308     756.3085    14767.238     -19512.1    306.16095   -128.27837   0.98901147        0.114     -0.15792      0.05316     -0.01368 
+ 1773000   -3409.3665    630.75659   -4040.1231     750.3599    14717.261   -19512.984    290.66726   -283.61389   0.99721258       0.1135     -0.15828      0.05319     -0.01362 
+ 1774000   -3348.5671    670.31422   -4018.8813    797.11151    14686.155    -19510.55    308.89633    655.58663   0.99591249        0.113     -0.15864      0.05322     -0.01356 
+ 1775000   -3431.4644    597.66129   -4029.1257    781.69444    14694.631   -19512.269    275.41618     81.62697    1.0092265       0.1125       -0.159      0.05325      -0.0135 
+ 1776000   -3367.8655    658.30295   -4026.1685    747.87391     14729.78   -19509.563    303.36126   -21.610828    1.0165193        0.112     -0.15936      0.05328     -0.01344 
+ 1777000   -3344.4305     634.0003   -3978.4308    708.85258    14818.587   -19510.671    292.16204    -596.6658    1.0014078       0.1115     -0.15972      0.05331     -0.01338 
+ 1778000   -3338.5222    665.52309   -4004.0453    752.32071    14747.162   -19508.769    306.68847    11.709462    1.0101079        0.111     -0.16008      0.05334     -0.01332 
+ 1779000   -3329.1812     675.3174   -4004.4986    657.76487    14845.605   -19512.524    311.20191   -2057.9737   0.99118826       0.1105     -0.16044      0.05337     -0.01326 
+ 1780000   -3312.1361    647.29952   -3959.4356    703.90769    14841.012   -19509.941    298.29063   -611.32384    1.0034581         0.11      -0.1608       0.0534      -0.0132 
+ 1781000   -3315.0614    654.64802   -3969.7095    746.69132    14792.389   -19514.133    301.67698    684.42532    1.0227832       0.1095     -0.16116      0.05343     -0.01314 
+ 1782000   -3370.7573    672.59721   -4043.3545    703.18671    14759.452   -19511.287    309.94839   -1516.7525   0.98493669        0.109     -0.16152      0.05346     -0.01308 
+ 1783000   -3353.8472    658.80097   -4012.6482    848.24763    14645.396   -19513.245    303.59076    1270.3037   0.99202446       0.1085     -0.16188      0.05349     -0.01302 
+ 1784000   -3408.2201    636.25946   -4044.4795    815.68675    14650.144   -19514.591    293.20311    1173.8344    1.0214198        0.108     -0.16224      0.05352     -0.01296 
+ 1785000   -3343.5282    675.00877   -4018.5369     781.3682    14707.097   -19515.082    311.05969     640.5065     1.014489       0.1075      -0.1626      0.05355      -0.0129 
+ 1786000   -3371.8963     630.6674   -4002.5637    776.25751    14730.203   -19513.229    290.62616  -0.56834711   0.99413066        0.107     -0.16296      0.05358     -0.01284 
+ 1787000   -3348.7673    649.17481   -3997.9421    757.95628    14751.434   -19511.566     299.1548   -154.93134    1.0056804       0.1065     -0.16332      0.05361     -0.01278 
+ 1788000   -3367.2585    636.31143   -4003.5699    721.08207    14783.177   -19511.987    293.22706   -838.28919   0.99827207        0.106     -0.16368      0.05364     -0.01272 
+ 1789000   -3358.3182     661.0714   -4019.3896    791.48912    14698.711    -19514.09    304.63703    809.13641    1.0080564       0.1055     -0.16404      0.05367     -0.01266 
+ 1790000   -3358.2619    644.65583   -4002.9177    708.43233    14798.691    -19514.66    297.07235   -1012.9186    1.0021233        0.105      -0.1644       0.0537      -0.0126 
+ 1791000   -3335.8648    679.44831   -4015.3131    776.37892    14716.587   -19512.566    313.10553    526.01159    1.0208999       0.1045     -0.16476      0.05373     -0.01254 
+ 1792000   -3394.2483      598.299   -3992.5473    781.63978    14731.583   -19510.472    275.71005    568.13352     1.006532        0.104     -0.16512      0.05376     -0.01248 
+ 1793000   -3315.1722    645.67391   -3960.8461    749.46265    14796.734   -19512.148     297.5415    283.31107    1.0004486       0.1035     -0.16548      0.05379     -0.01242 
+ 1794000    -3303.812    663.65684   -3967.4688    758.18046    14781.563   -19512.465    305.82846   -311.66875   0.96955082        0.103     -0.16584      0.05382     -0.01236 
+ 1795000    -3359.156    645.71018   -4004.8662    804.66967    14699.138   -19512.659    297.55822    672.45366    1.0002532       0.1025      -0.1662      0.05385      -0.0123 
+ 1796000   -3407.5514    629.30023   -4036.8516    776.22605    14694.797   -19511.903    289.99614    104.07564    1.0061532        0.102     -0.16656      0.05388     -0.01224 
+ 1797000   -3358.4969    632.65663   -3991.1535    729.52814    14783.257   -19510.153    291.54284   -737.07576   0.98167943       0.1015     -0.16692      0.05391     -0.01218 
+ 1798000   -3366.1384    647.10689   -4013.2453    773.68912    14720.016   -19510.631    298.20185   -109.21373   0.97967235        0.101     -0.16728      0.05394     -0.01212 
+ 1799000   -3410.8033    646.84527   -4057.6486    755.48118     14691.78   -19510.374     298.0813   -965.73905   0.98605019       0.1005     -0.16764      0.05397     -0.01206 
+ 1800000   -3345.6101    677.90668   -4023.5168    767.29751    14720.655   -19515.116    312.39511   -149.28613   0.98544357          0.1       -0.168        0.054       -0.012 
+ 1801000   -3370.7055    657.36324   -4028.0688    736.13987    14744.721   -19513.001    302.92822   -360.88079    1.0036515       0.0995     -0.16836      0.05403     -0.01194 
+ 1802000   -3358.9185    667.87843   -4026.7969     733.0881    14749.938   -19513.442    307.77386   -606.53265   0.99175702        0.099     -0.16872      0.05406     -0.01188 
+ 1803000   -3381.3657    646.51936    -4027.885    777.29297    14704.516   -19514.153    297.93111    254.99879    1.0143155       0.0985     -0.16908      0.05409     -0.01182 
+ 1804000   -3448.9174    627.34373   -4076.2611     802.4692    14626.737   -19511.858    289.09453    552.76919    1.0305052        0.098     -0.16944      0.05412     -0.01176 
+ 1805000   -3370.6215    666.46413   -4037.0856    801.51589    14667.393   -19512.862    307.12212    754.50541    1.0094608       0.0975      -0.1698      0.05415      -0.0117 
+ 1806000   -3339.4766    676.81519   -4016.2918    759.03288     14731.71   -19513.084    311.89213    424.34194    1.0276569        0.097     -0.17016      0.05418     -0.01164 
+ 1807000   -3395.7875    629.75849    -4025.546    731.72769    14748.378   -19512.106    290.20731   -402.66875    1.0130667       0.0965     -0.17052      0.05421     -0.01158 
+ 1808000   -3385.8702     661.9053   -4047.7755    779.37112    14680.617   -19512.887    305.02131    438.02459    1.0285394        0.096     -0.17088      0.05424     -0.01152 
+ 1809000   -3372.8792     657.4232   -4030.3024    746.05994    14730.756   -19510.809    302.95585   -433.02006     1.000426       0.0955     -0.17124      0.05427     -0.01146 
+ 1810000   -3317.1917    672.94511   -3990.1368    805.18027    14712.929   -19512.957    310.10871    766.84896   0.99711828        0.095      -0.1716       0.0543      -0.0114 
+ 1811000   -3330.5802    636.34883    -3966.929    726.57778    14812.125    -19512.85    293.24429   -582.75074   0.99554768       0.0945     -0.17196      0.05433     -0.01134 
+ 1812000   -3302.9363    627.65394   -3930.5902    713.43792    14861.305   -19511.298    289.23749   -780.36661   0.98090607        0.094     -0.17232      0.05436     -0.01128 
+ 1813000   -3302.6936    677.45516   -3980.1487    736.60327    14792.095    -19513.48    312.18704    213.26384    1.0080386       0.0935     -0.17268      0.05439     -0.01122 
+ 1814000    -3350.852    644.63588   -3995.4879    750.51638    14761.737   -19512.866    297.06316   -240.12219    1.0029131        0.093     -0.17304      0.05442     -0.01116 
+ 1815000   -3387.9021    657.56794   -4045.4701    738.93178    14725.746   -19514.911    303.02255    -759.3043    1.0056314       0.0925      -0.1734      0.05445      -0.0111 
+ 1816000   -3344.2859    638.47969   -3982.7655    726.82823     14793.24   -19510.056    294.22624   -239.42932    1.0122599        0.092     -0.17376      0.05448     -0.01104 
+ 1817000   -3362.5478    648.78581   -4011.3336    796.34226    14700.613   -19512.177    298.97554    975.77511    1.0145016       0.0915     -0.17412      0.05451     -0.01098 
+ 1818000   -3328.0694      637.933   -3966.0024    776.77027    14768.497   -19514.558    293.97431    916.17923    1.0227569        0.091     -0.17448      0.05454     -0.01092 
+ 1819000   -3397.5063    636.75425   -4034.2606    780.70265     14690.72   -19511.223    293.43112    110.01649    1.0183009       0.0905     -0.17484      0.05457     -0.01086 
+ 1820000   -3401.5892    628.03968   -4029.6289    809.79139    14669.052   -19513.863    289.41524    1067.0087    1.0169338         0.09      -0.1752       0.0546      -0.0108 
+ 1821000   -3303.3196    671.19296   -3974.5126    740.16705    14793.326   -19513.325    309.30128   -132.24627   0.99401718       0.0895     -0.17556      0.05463     -0.01074 
+ 1822000   -3346.3279    658.59774   -4004.9256     780.4146    14722.105   -19511.848    303.49711    369.12386    1.0121462        0.089     -0.17592      0.05466     -0.01068 
+ 1823000   -3434.4207    617.41059   -4051.8313    743.49422    14708.611   -19510.724    284.51711   -781.50636    1.0208977       0.0885     -0.17628      0.05469     -0.01062 
+ 1824000   -3356.5936    657.52298   -4014.1165    818.53352    14673.678   -19511.352    303.00183    1931.4885    1.0297286        0.088     -0.17664      0.05472     -0.01056 
+ 1825000   -3293.3538    686.58292   -3979.9368    723.64503    14801.449   -19512.543    316.39333   -396.10878    1.0076708       0.0875       -0.177      0.05475      -0.0105 
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+ 1827000   -3420.6463     619.6783   -4040.3246    839.34105     14627.02    -19512.14    285.56212    1005.5318   0.98737569       0.0865     -0.17772      0.05481     -0.01038 
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+ 1830000   -3304.9786    649.81271   -3954.7913    740.31838    14813.153   -19512.801    299.44876   -322.23964   0.99018789        0.085      -0.1788       0.0549      -0.0102 
+ 1831000   -3336.7654     660.5327   -3997.2981    763.69788    14746.015   -19511.957    304.38878    180.56296   0.99256827       0.0845     -0.17916      0.05493     -0.01014 
+ 1832000   -3356.9105    661.14021   -4018.0507     752.3961     14737.66   -19513.774    304.66874    372.97016     1.012001        0.084     -0.17952      0.05496     -0.01008 
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+ 1834000   -3394.7364    644.67057    -4039.407    808.66204    14659.484   -19513.114    297.07914    653.66687    1.0145619        0.083     -0.18024      0.05502     -0.00996 
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+ 1836000   -3398.5294     624.5188   -4023.0482    735.38987    14747.807   -19511.531    287.79274   -831.22253   0.98974661        0.082     -0.18096      0.05508     -0.00984 
+ 1837000   -3410.0704    640.37713   -4050.4475     771.4961    14683.248    -19508.48    295.10062    107.20051    1.0163958       0.0815     -0.18132      0.05511     -0.00978 
+ 1838000   -3333.1763    654.45673    -3987.633    764.77651    14755.511   -19512.615    301.58883    83.175487    1.0034246        0.081     -0.18168      0.05514     -0.00972 
+ 1839000   -3455.5084    615.51728   -4071.0257    777.60292    14661.952   -19514.506    283.64463    312.84568    1.0330385       0.0805     -0.18204      0.05517     -0.00966 
+ 1840000   -3372.6113    652.27613   -4024.8874    754.78425    14732.377   -19515.944    300.58396   -124.04067    1.0008207         0.08      -0.1824       0.0552      -0.0096 
+ 1841000   -3368.6876    634.69825   -4003.3859    782.14022    14724.124    -19513.74    292.48367    368.85279    1.0030617       0.0795     -0.18276      0.05523     -0.00954 
+ 1842000   -3399.2761    667.96504   -4067.2411    762.87951    14680.484   -19514.734    307.81378   -15.004694     1.030442        0.079     -0.18312      0.05526     -0.00948 
+ 1843000   -3331.5971    673.60279   -4005.1999    735.07874     14767.98   -19513.148    310.41178   -136.47248    1.0195214       0.0785     -0.18348      0.05529     -0.00942 
+ 1844000   -3443.5448     646.8241   -4090.3689    793.59452    14625.857   -19515.535    298.07154    438.40654    1.0314199        0.078     -0.18384      0.05532     -0.00936 
+ 1845000   -3420.7404    639.42764   -4060.1681    751.68231    14694.456   -19511.965    294.66308   -471.09957    1.0177643       0.0775      -0.1842      0.05535      -0.0093 
+ 1846000   -3392.1928     661.2789   -4053.4717    732.79546    14721.851   -19512.617    304.73265   -814.43426    1.0038908        0.077     -0.18456      0.05538     -0.00924 
+ 1847000   -3362.0254    651.88806   -4013.9135    757.86631    14735.439     -19512.6    300.40513    -156.0086   0.99152352       0.0765     -0.18492      0.05541     -0.00918 
+ 1848000   -3331.6296    700.56128   -4032.1909    728.09187      14747.2    -19512.16    322.83488   -356.97619    1.0123588        0.076     -0.18528      0.05544     -0.00912 
+ 1849000   -3354.4372    649.78033   -4004.2175    779.37899    14723.959    -19511.26    299.43384    187.42228    1.0013718       0.0755     -0.18564      0.05547     -0.00906 
+ 1850000   -3346.8145    666.67086   -4013.4853     755.6233    14739.178   -19511.057    307.21739   -196.72646    1.0008688        0.075       -0.186       0.0555       -0.009 
+ 1851000   -3344.1915    670.66698   -4014.8585    816.19875    14676.401   -19513.659    309.05889    1211.6058    1.0058484       0.0745     -0.18636      0.05553     -0.00894 
+ 1852000   -3405.2036    622.01649   -4027.2201    834.10414    14644.717   -19511.972    286.63962    1496.7425    1.0051386        0.074     -0.18672      0.05556     -0.00888 
+ 1853000   -3337.7295    686.37123   -4024.1008    764.38925    14713.094   -19509.243    316.29578   -500.17284   0.98530285       0.0735     -0.18708      0.05559     -0.00882 
+ 1854000   -3402.6783    675.85454   -4078.5328    797.74552    14632.585   -19513.889    311.44944   -36.605589   0.99671271        0.073     -0.18744      0.05562     -0.00876 
+ 1855000   -3300.9908    685.99597   -3986.9867    775.49535    14745.914   -19513.345    316.12284    779.01162        1.005       0.0725      -0.1878      0.05565      -0.0087 
+ 1856000   -3429.2971      639.214   -4068.5111    755.57202    14688.439   -19515.794    294.56463   -502.62613    1.0142758        0.072     -0.18816      0.05568     -0.00864 
+ 1857000   -3275.2634    655.85084   -3931.1143     749.1683    14823.872   -19511.772    302.23127    300.29191    1.0016987       0.0715     -0.18852      0.05571     -0.00858 
+ 1858000   -3307.8038    630.76884   -3938.5726    730.05176    14838.597   -19512.411    290.67291    56.902521    1.0076222        0.071     -0.18888      0.05574     -0.00852 
+ 1859000   -3395.9601    633.16652   -4029.1266    784.46124    14689.306   -19509.619    291.77781     284.2668   0.99654028       0.0705     -0.18924      0.05577     -0.00846 
+ 1860000   -3304.5371    687.08943   -3991.6265    753.08839    14761.832   -19511.633    316.62674   -186.49578    0.9912273         0.07      -0.1896       0.0558      -0.0084 
+ 1861000   -3334.0771    675.86114   -4009.9383     699.8047    14796.565   -19511.313    311.45248   -1209.3449    1.0127765       0.0695     -0.18996      0.05583     -0.00834 
+ 1862000   -3334.8855    692.63195   -4027.5174    777.66105    14700.076   -19512.754    319.18086    199.18322    1.0041603        0.069     -0.19032      0.05586     -0.00828 
+ 1863000   -3339.4635    637.49492   -3976.9584    715.28078    14815.418   -19514.331    293.77244   -876.06994   0.98272763       0.0685     -0.19068      0.05589     -0.00822 
+ 1864000   -3371.6786     630.5348   -4002.2134    762.43756    14742.001   -19514.114    290.56506    223.26559    1.0183985        0.068     -0.19104      0.05592     -0.00816 
+ 1865000   -3349.2785    647.58444   -3996.8629    750.94192    14763.489   -19514.381    298.42192    53.590531    1.0165929       0.0675      -0.1914      0.05595      -0.0081 
+ 1866000   -3323.3531    641.35645   -3964.7095    760.99736    14780.248   -19512.797    295.55192    390.47064    1.0072587        0.067     -0.19176      0.05598     -0.00804 
+ 1867000   -3390.6505    620.65118   -4011.3017    759.57556     14735.85   -19511.986    286.01045    91.475428    1.0037978       0.0665     -0.19212      0.05601     -0.00798 
+ 1868000   -3327.0173    656.18341   -3983.2007    735.18362    14790.691   -19514.405    302.38453   -239.75694     1.002507        0.066     -0.19248      0.05604     -0.00792 
+ 1869000   -3339.0292    684.10785    -4023.137    732.16829    14749.529   -19511.376    315.25276   -766.26719    1.0008477       0.0655     -0.19284      0.05607     -0.00786 
+ 1870000   -3359.6372    656.63525   -4016.2725     798.0543    14692.992   -19513.327    302.59275    634.88152    1.0027824        0.065      -0.1932       0.0561      -0.0078 
+ 1871000   -3354.5205    653.42798   -4007.9485    803.36816    14692.568   -19510.231    301.11476    830.45131    1.0111658       0.0645     -0.19356      0.05613     -0.00774 
+ 1872000   -3350.0045    675.28162   -4025.2861    798.62453    14682.466   -19512.057    311.18543    361.75151   0.99390649        0.064     -0.19392      0.05616     -0.00768 
+ 1873000    -3294.797    665.27593   -3960.0729    717.57641    14829.467   -19513.209    306.57457   -680.62942   0.98300225       0.0635     -0.19428      0.05619     -0.00762 
+ 1874000    -3375.837    640.36371   -4016.2008    763.20552    14726.021   -19511.572    295.09444    560.91537    1.0218447        0.063     -0.19464      0.05622     -0.00756 
+ 1875000   -3345.5004     695.1924   -4040.6928    761.61501     14707.19   -19514.083    320.36077    194.61538    1.0113647       0.0625       -0.195      0.05625      -0.0075 
+ 1876000   -3375.0841    623.05793   -3998.1421    738.09829    14774.351   -19515.134    287.11954   -704.83697    0.9898716        0.062     -0.19536      0.05628     -0.00744 
+ 1877000   -3399.0338    619.34368   -4018.3775    798.98602    14689.303   -19513.248    285.40793    178.03908    0.9834578       0.0615     -0.19572      0.05631     -0.00738 
+ 1878000   -3380.3178     664.8781   -4045.1959    753.76036    14707.131    -19512.22    306.39124    104.05456    1.0223021        0.061     -0.19608      0.05634     -0.00732 
+ 1879000   -3416.0335    658.60391   -4074.6374    796.56008    14636.984   -19513.272    303.49995    776.12632    1.0375098       0.0605     -0.19644      0.05637     -0.00726 
+ 1880000   -3373.1204    641.63359    -4014.754    696.77407    14798.483   -19515.907    295.67963   -1439.0649    1.0117017         0.06      -0.1968       0.0564      -0.0072 
+ 1881000   -3389.7006    645.68856   -4035.3892    749.41036    14717.788   -19508.707    297.54826    102.94063    1.0270292       0.0595     -0.19716      0.05643     -0.00714 
+ 1882000   -3388.2678    662.83771   -4051.1055    782.73422    14672.554   -19513.507    305.45098    626.08506    1.0168835        0.059     -0.19752      0.05646     -0.00708 
+ 1883000   -3364.8776    654.93056   -4019.8082    848.44339    14641.931   -19514.603    301.80718    1677.7578   0.99734323       0.0585     -0.19788      0.05649     -0.00702 
+ 1884000   -3331.3722    658.99089   -3990.3631    721.67566    14789.773   -19509.561    303.67828   -437.53817    1.0182305        0.058     -0.19824      0.05652     -0.00696 
+ 1885000   -3393.4228    628.20964   -4021.6325     767.2767    14716.731   -19511.184    289.49357    162.21564    1.0095124       0.0575      -0.1986      0.05655      -0.0069 
+ 1886000   -3410.7442    661.68549   -4072.4296    816.73728    14617.939   -19513.145    304.92001    919.44327    1.0079542        0.057     -0.19896      0.05658     -0.00684 
+ 1887000    -3397.503     649.0555   -4046.5585    762.54842    14696.934   -19512.134    299.09982   -1035.2614    0.9650423       0.0565     -0.19932      0.05661     -0.00678 
+ 1888000   -3394.3936    636.61864   -4031.0122    749.59146    14729.943    -19516.35    293.36863   -374.51654   0.99685784        0.056     -0.19968      0.05664     -0.00672 
+ 1889000   -3353.1635    649.47949    -4002.643    724.05843    14777.726    -19511.82    299.29521   -744.14287   0.99557552       0.0555     -0.20004      0.05667     -0.00666 
+ 1890000   -3389.8178    687.02853   -4076.8463    775.08081     14652.17   -19511.418    316.59867    56.377202    1.0123354        0.055      -0.2004       0.0567      -0.0066 
+ 1891000   -3368.7851    671.62031   -4040.4054    750.13738    14718.195   -19513.415    309.49821   -385.79338    1.0155045       0.0545     -0.20076      0.05673     -0.00654 
+ 1892000   -3344.7175    650.80334   -3995.5208    689.40894    14823.392   -19513.916    299.90527   -1698.9011   0.99308704        0.054     -0.20112      0.05676     -0.00648 
+ 1893000   -3348.6824    673.66254   -4022.3449    723.95992    14758.093   -19510.356    310.43931    -529.0114     1.002171       0.0535     -0.20148      0.05679     -0.00642 
+ 1894000   -3365.4165    640.35066   -4005.7672    724.61454    14779.278   -19514.001    295.08843   -721.72689   0.99770389        0.053     -0.20184      0.05682     -0.00636 
+ 1895000   -3402.0548    654.88729    -4056.942    772.98573    14676.884   -19511.654    301.78724    34.437001    1.0209836       0.0525      -0.2022      0.05685      -0.0063 
+ 1896000   -3357.6037    667.42943   -4025.0331    735.32564    14747.702   -19512.935    307.56696   -596.64205   0.99977884        0.052     -0.20256      0.05688     -0.00624 
+ 1897000   -3369.9489    656.90189   -4026.8508    795.13108    14683.025   -19509.766    302.71562    538.58558   0.99148534       0.0515     -0.20292      0.05691     -0.00618 
+ 1898000   -3314.0382    644.87681    -3958.915    724.43084    14821.363   -19511.129    297.17418   -514.55857   0.99244773        0.051     -0.20328      0.05694     -0.00612 
+ 1899000   -3292.8915    715.00682   -4007.8983    748.65212    14752.171   -19514.451    329.49172   -372.85457   0.99704543       0.0505     -0.20364      0.05697     -0.00606 
+ 1900000   -3367.1955    634.54691   -4001.7424    743.29191    14762.308   -19512.826    292.41393   -427.88865    1.0003735         0.05       -0.204        0.057       -0.006 
+ 1901000   -3405.3734    609.89497   -4015.2683    746.58224    14744.394   -19513.452    281.05374   -338.31138   0.99614645       0.0495     -0.20436      0.05703     -0.00594 
+ 1902000   -3425.8527    639.79464   -4065.6473    804.50843    14637.784   -19513.621     294.8322    777.55477     1.034818        0.049     -0.20472      0.05706     -0.00588 
+ 1903000   -3359.6975    685.84673   -4045.5442    739.34366    14721.481   -19512.268    316.05407   -943.23376   0.99216574       0.0485     -0.20508      0.05709     -0.00582 
+ 1904000   -3375.7405    638.97529   -4014.7158    744.35743    14754.195   -19517.761    294.45463   -457.82533   0.98398253        0.048     -0.20544      0.05712     -0.00576 
+ 1905000   -3361.0041    648.47319   -4009.4772    795.30455    14704.035   -19513.896    298.83148    944.93777    1.0079192       0.0475      -0.2058      0.05715      -0.0057 
+ 1906000   -3343.7798    637.51086   -3981.2906    788.14441     14736.94   -19512.566    293.77978    826.29251    1.0047524        0.047     -0.20616      0.05718     -0.00564 
+ 1907000   -3361.5893    675.45814   -4037.0474    812.04274      14656.5   -19512.042    311.26677    563.86178   0.99270516       0.0465     -0.20652      0.05721     -0.00558 
+ 1908000   -3351.8717    641.68386   -3993.5556    774.33426    14735.811    -19509.42     295.7028    616.49628    1.0045389        0.046     -0.20688      0.05724     -0.00552 
+ 1909000   -3335.5204    665.44366   -4000.9641    751.01042     14761.11   -19515.301    306.65186    6.5370044   0.99445299       0.0455     -0.20724      0.05727     -0.00546 
+ 1910000   -3367.5367    654.84619   -4022.3829    748.75672    14736.653   -19513.822     301.7683   -603.79436   0.99760776        0.045      -0.2076       0.0573      -0.0054 
+ 1911000   -3356.2363    659.31287   -4015.5492    770.17019     14723.94   -19515.042    303.82665    331.89585    1.0010995       0.0445     -0.20796      0.05733     -0.00534 
+ 1912000   -3417.4875    632.47626   -4049.9637    740.27012    14719.171   -19515.975    291.45972   -455.10719    1.0050657        0.044     -0.20832      0.05736     -0.00528 
+ 1913000   -3388.3221    642.52482    -4030.847    768.17415     14708.62    -19514.71    296.09033    64.351984    1.0165019       0.0435     -0.20868      0.05739     -0.00522 
+ 1914000   -3407.1624    629.04582   -4036.2083    710.68417    14761.311   -19514.691     289.8789   -1556.9291   0.98218933        0.043     -0.20904      0.05742     -0.00516 
+ 1915000   -3400.4163    647.59398   -4048.0103      764.151    14695.809   -19513.922    298.42632    -473.6418    1.0029582       0.0425      -0.2094      0.05745      -0.0051 
+ 1916000   -3382.4959    635.26612   -4017.7621    747.34618    14741.643   -19513.898    292.74535    22.757241    1.0073167        0.042     -0.20976      0.05748     -0.00504 
+ 1917000   -3431.5758    634.11451   -4065.6903    760.96373    14679.443   -19513.639    292.21467     -440.202    1.0067761       0.0415     -0.21012      0.05751     -0.00498 
+ 1918000   -3424.8339    633.04517    -4057.879    722.38856    14726.366   -19513.555    291.72189   -1130.5894    1.0158187        0.041     -0.21048      0.05754     -0.00492 
+ 1919000    -3378.826    631.21757   -4010.0436    713.13519    14783.176   -19513.946    290.87969   -912.96669    1.0099382       0.0405     -0.21084      0.05757     -0.00486 
+ 1920000   -3360.4859    658.43125   -4018.9171     782.3485    14707.411   -19512.066    303.42038    776.36864    1.0060219         0.04      -0.2112       0.0576      -0.0048 
+ 1921000   -3368.9105    671.10143   -4040.0119    801.32302    14665.935   -19512.695     309.2591    843.91576    1.0279755       0.0395     -0.21156      0.05763     -0.00474 
+ 1922000   -3337.1715    621.80936   -3958.9808    691.38218    14860.617   -19515.108    286.54417   -940.28987    1.0168103        0.039     -0.21192      0.05766     -0.00468 
+ 1923000   -3362.1375    660.78444   -4022.9219    791.91608    14695.798   -19515.516    304.50479     936.8575    1.0242035       0.0385     -0.21228      0.05769     -0.00462 
+ 1924000   -3391.3059    667.44228   -4058.7482    768.48046    14680.909   -19514.852    307.57288   -39.130953    1.0063643        0.038     -0.21264      0.05772     -0.00456 
+ 1925000   -3290.7103    680.74629   -3971.4566     683.4031    14854.506   -19515.582    313.70367   -1791.9775    0.9851916       0.0375       -0.213      0.05775      -0.0045 
+ 1926000   -3351.9911    657.83886   -4009.8299    758.50586    14737.669   -19512.354     303.1474   -262.41319    1.0047198        0.037     -0.21336      0.05778     -0.00444 
+ 1927000   -3396.0523     655.0783   -4051.1306    757.91098    14699.614     -19512.2    301.87527   -208.00882    1.0031562       0.0365     -0.21372      0.05781     -0.00438 
+ 1928000   -3380.2733    680.60244   -4060.8757    776.69088    14671.022   -19514.049    313.63738    373.35676    1.0258711        0.036     -0.21408      0.05784     -0.00432 
+ 1929000   -3365.9441    691.36722   -4057.3113    827.97406    14621.262   -19513.483    318.59804    1711.8575    1.0562509       0.0355     -0.21444      0.05787     -0.00426 
+ 1930000   -3361.0883    647.97522   -4009.0635    721.40457    14775.118   -19512.609      298.602   -630.03557    1.0214544        0.035      -0.2148       0.0579      -0.0042 
+ 1931000    -3422.852    635.64621   -4058.4982    755.57814    14694.339   -19513.926    292.92051   -155.92944    1.0100235       0.0345     -0.21516      0.05793     -0.00414 
+ 1932000   -3417.3254    653.21977   -4070.5452    793.41539    14646.312   -19514.792    301.01881    229.29891    1.0067909        0.034     -0.21552      0.05796     -0.00408 
+ 1933000   -3379.8497    644.54053   -4024.3902    806.43938    14678.163   -19514.801    297.01922     801.4932    1.0143301       0.0335     -0.21588      0.05799     -0.00402 
+ 1934000   -3382.4366    658.50997   -4040.9466    693.39655    14774.338   -19513.826    303.45666   -1563.9017    1.0168434        0.033     -0.21624      0.05802     -0.00396 
+ 1935000    -3447.501    644.75586   -4092.2568    768.34506    14646.703   -19513.255    297.11845   -377.04136    1.0110739       0.0325      -0.2166      0.05805      -0.0039 
+ 1936000   -3370.4951    694.26279   -4064.7579    801.29323    14644.189   -19515.145    319.93239     800.7963    1.0149963        0.032     -0.21696      0.05808     -0.00384 
+ 1937000     -3363.49    681.26464   -4044.7547    719.81561     14744.05   -19511.929    313.94254   -1153.9336   0.99318823       0.0315     -0.21732      0.05811     -0.00378 
+ 1938000   -3375.5892    655.78657   -4031.3758    813.09493    14665.707   -19513.478    302.20166    515.39207   0.99176515        0.031     -0.21768      0.05814     -0.00372 
+ 1939000   -3347.9174    654.36567   -4002.2831    719.75832    14785.213   -19510.983    301.54687   -805.08436   0.99837651       0.0305     -0.21804      0.05817     -0.00366 
+ 1940000   -3357.2522    641.54314   -3998.7954    761.65568    14746.413    -19510.67    295.63795    152.69921      1.01035         0.03      -0.2184       0.0582      -0.0036 
+ 1941000   -3382.0593    658.05416   -4040.1135    785.71607     14682.52   -19513.803    303.24661    653.11461    1.0313916       0.0295     -0.21876      0.05823     -0.00354 
+ 1942000   -3368.7008    650.36817   -4019.0689    751.75036    14738.699   -19511.902    299.70473   -121.04492   0.99583306        0.029     -0.21912      0.05826     -0.00348 
+ 1943000   -3394.8867    637.82653   -4032.7133    749.13685    14726.513   -19512.612    293.92525   -214.44073    1.0139293       0.0285     -0.21948      0.05829     -0.00342 
+ 1944000   -3351.1804    664.83024   -4016.0107    755.73546    14739.681    -19515.13    306.36919   -333.47662   0.99272548        0.028     -0.21984      0.05832     -0.00336 
+ 1945000   -3368.1058      635.294   -4003.3998    795.91797     14710.48   -19512.182     292.7582    187.74393   0.97908394       0.0275      -0.2202      0.05835      -0.0033 
+ 1946000    -3399.432    648.17489   -4047.6069    774.78755    14686.437   -19512.858    298.69402    81.297752   0.99832353        0.027     -0.22056      0.05838     -0.00324 
+ 1947000   -3339.2428    676.86316   -4016.1059     758.2764    14734.667   -19511.701    311.91423    240.25205    1.0087668       0.0265     -0.22092      0.05841     -0.00318 
+ 1948000   -3319.0831    663.81983   -3982.9029    723.41993    14799.666   -19512.219    305.90357   -684.52878    1.0147301        0.026     -0.22128      0.05844     -0.00312 
+ 1949000   -3347.2087    639.37501   -3986.5838    769.51883    14750.843   -19509.969    294.63883    223.28838   0.99678557       0.0255     -0.22164      0.05847     -0.00306 
+ 1950000    -3385.129    615.46576   -4000.5947      733.706    14775.222   -19513.055    283.62089   -451.98283   0.99642529        0.025       -0.222       0.0585       -0.003 
+ 1951000   -3386.5346    644.86456   -4031.3991    792.52367     14684.14   -19512.005    297.16854    345.33135    1.0048035       0.0245     -0.22236      0.05853     -0.00294 
+ 1952000   -3408.3129    653.90113   -4062.2141    723.42101    14727.676   -19518.183     301.3328   -1228.8635   0.99931433        0.024     -0.22272      0.05856     -0.00288 
+ 1953000   -3332.8408    666.22564   -3999.0665    728.18306    14783.242   -19513.884    307.01222   -363.62345    1.0045011       0.0235     -0.22308      0.05859     -0.00282 
+ 1954000   -3355.2076      652.529   -4007.7366    769.30421    14730.394   -19512.908    300.70049    390.47161   0.99602796        0.023     -0.22344      0.05862     -0.00276 
+ 1955000    -3311.454    649.93521   -3961.3892    686.01034    14860.788   -19514.167    299.50521   -1169.2651    1.0052481       0.0225      -0.2238      0.05865      -0.0027 
+ 1956000   -3374.0847    626.34577   -4000.4305    762.84775    14744.612   -19513.044    288.63465   -118.43152    0.9972557        0.022     -0.22416      0.05868     -0.00264 
+ 1957000   -3336.3777    680.01539   -4016.3931    732.10555    14758.861   -19513.015    313.36686   -482.98565    1.0039742       0.0215     -0.22452      0.05871     -0.00258 
+ 1958000   -3340.4316    636.82221   -3977.2538    723.68443    14809.013   -19513.572    293.46244   -343.64384    1.0101305        0.021     -0.22488      0.05874     -0.00252 
+ 1959000   -3301.0441    683.32107   -3984.3652    746.78377    14777.973   -19513.939    314.89019   -154.39831   0.99109792       0.0205     -0.22524      0.05877     -0.00246 
+ 1960000   -3366.3216    689.34543    -4055.667     730.5799    14720.562   -19512.244    317.66636   -982.45815    1.0111607         0.02      -0.2256       0.0588      -0.0024 
+ 1961000   -3364.6103    672.90566    -4037.516    758.28201    14714.256   -19514.273    310.09053   -288.03762   0.99151146       0.0195     -0.22596      0.05883     -0.00234 
+ 1962000   -3370.5285    634.10059   -4004.6291    743.88928    14761.728   -19513.841    292.20825   -182.40276    1.0007865        0.019     -0.22632      0.05886     -0.00228 
+ 1963000   -3319.6103    664.82078   -3984.4311    687.47057    14836.747   -19514.887    306.36483   -1818.1311   0.97504978       0.0185     -0.22668      0.05889     -0.00222 
+ 1964000   -3450.0922    636.10069   -4086.1929    801.65471    14619.432   -19513.165    293.12995       122.89    1.0058733        0.018     -0.22704      0.05892     -0.00216 
+ 1965000   -3383.0198    635.14834   -4018.1681    735.78473    14754.628   -19513.123    292.69108   -218.84875    1.0116609       0.0175      -0.2274      0.05895      -0.0021 
+ 1966000    -3350.082    664.57757   -4014.6595    782.32486     14711.24   -19513.239    306.25275     398.0497   0.99912187        0.017     -0.22776      0.05898     -0.00204 
+ 1967000   -3382.0014    650.42426   -4032.4257    807.02834    14666.785   -19511.314    299.73058    560.80377    1.0049448       0.0165     -0.22812      0.05901     -0.00198 
+ 1968000   -3360.9038    698.24583   -4059.1496    717.86043    14730.031   -19512.701    321.76786   -1020.1849    1.0164553        0.016     -0.22848      0.05904     -0.00192 
+ 1969000   -3375.9654     607.9969   -3983.9623    683.40537    14841.489   -19514.205    280.17906   -1270.4944   0.99511213       0.0155     -0.22884      0.05907     -0.00186 
+ 1970000    -3324.381     680.6495   -4005.0305    765.58538    14738.691   -19514.206    313.65907    215.23003    1.0022697        0.015      -0.2292       0.0591      -0.0018 
+ 1971000    -3378.422    670.82895    -4049.251    759.68696    14699.226   -19515.587    309.13353   -338.95286    1.0010231       0.0145     -0.22956      0.05913     -0.00174 
+ 1972000   -3314.9636    684.18635     -3999.15    715.71413    14791.022   -19509.538    315.28893   -714.38633   0.99430944        0.014     -0.22992      0.05916     -0.00168 
+ 1973000   -3355.8756    646.15861   -4002.0342    789.38644    14718.241   -19513.884    297.76487     596.5129     1.001709       0.0135     -0.23028      0.05919     -0.00162 
+ 1974000   -3350.6197    646.94585   -3997.5656    768.57552    14738.914   -19512.385    298.12764     580.2788    1.0119403        0.013     -0.23064      0.05922     -0.00156 
+ 1975000   -3383.9394    623.25227   -4007.1916    783.87537    14718.304   -19513.527    287.20909    211.70391   0.99268413       0.0125       -0.231      0.05925      -0.0015 
+ 1976000   -3340.5208    660.11215   -4000.6329    804.04086    14703.277   -19513.699    304.19498    860.50953   0.98894151        0.012     -0.23136      0.05928     -0.00144 
+ 1977000   -3415.9422    641.61569   -4057.5579    745.87443    14708.085   -19514.485    295.67139   -493.96616    1.0009242       0.0115     -0.23172      0.05931     -0.00138 
+ 1978000   -3384.7971    642.45721   -4027.2544    791.74999    14689.168   -19514.153    296.05918    648.26298    1.0171043        0.011     -0.23208      0.05934     -0.00132 
+ 1979000   -3383.9484    668.78414   -4052.7326    729.00482    14729.453   -19515.042    308.19124   -872.86526    1.0090904       0.0105     -0.23244      0.05937     -0.00126 
+ 1980000   -3423.0478    638.96765   -4062.0154    734.97726    14708.815    -19511.87     294.4511   -833.46967   0.98601625         0.01      -0.2328       0.0594      -0.0012 
+ 1981000   -3432.9124    627.74413   -4060.6565    725.05056    14722.438   -19513.286    289.27905   -1072.7844    1.0063827       0.0095     -0.23316      0.05943     -0.00114 
+ 1982000   -3333.5074    650.32736   -3983.8347    715.25286    14806.545   -19511.736    299.68592   -768.30199   0.99640626        0.009     -0.23352      0.05946     -0.00108 
+ 1983000   -3318.9243    663.30397   -3982.2283    766.27795    14759.714   -19512.359    305.66585    400.93265    1.0143838       0.0085     -0.23388      0.05949     -0.00102 
+ 1984000   -3327.8544    638.49178   -3966.3462    706.84427    14834.328   -19512.777    294.23182   -563.35201    1.0021225        0.008     -0.23424      0.05952     -0.00096 
+ 1985000   -3316.3082     667.1638    -3983.472    781.57141    14741.439   -19511.257    307.44454    1108.4228    1.0147735       0.0075      -0.2346      0.05955      -0.0009 
+ 1986000    -3359.799     654.0139   -4013.8129    755.46507    14740.399   -19514.718    301.38476   -767.47996   0.97481387        0.007     -0.23496      0.05958     -0.00084 
+ 1987000   -3338.3465    640.61379   -3978.9603     740.9514    14786.268   -19511.954    295.20968    63.240693    1.0014847       0.0065     -0.23532      0.05961     -0.00078 
+ 1988000   -3386.0627    670.81503   -4056.8778    785.38211     14668.07   -19513.994    309.12712    438.14504    1.0175472        0.006     -0.23568      0.05964     -0.00072 
+ 1989000   -3393.7389    660.55498   -4054.2939    812.94272    14639.956   -19512.764    304.39905    757.18301    1.0199076       0.0055     -0.23604      0.05967     -0.00066 
+ 1990000    -3381.604    633.57831   -4015.1823    710.12738    14785.109   -19514.744    291.96757   -1180.5073   0.99682796        0.005      -0.2364       0.0597      -0.0006 
+ 1991000   -3320.8565    666.95176   -3987.8083    716.52836    14801.887   -19512.748    307.34683    -731.1691    1.0104041       0.0045     -0.23676      0.05973     -0.00054 
+ 1992000   -3390.8049     647.8865   -4038.6914    769.43725    14700.547   -19512.945    298.56112    462.08567    1.0378717        0.004     -0.23712      0.05976     -0.00048 
+ 1993000   -3380.8313      648.182   -4029.0133    813.98714    14663.027   -19512.562    298.69729    1003.0657    1.0185095       0.0035     -0.23748      0.05979     -0.00042 
+ 1994000   -3334.6508    639.76272   -3974.4135    705.87716    14827.452   -19514.786    294.81749    -574.4086    1.0139231        0.003     -0.23784      0.05982     -0.00036 
+ 1995000   -3369.2521    659.95155   -4029.2037    765.16172     14713.58   -19516.554    304.12098    584.96703    1.0279924       0.0025      -0.2382      0.05985      -0.0003 
+ 1996000   -3366.8372     653.9485   -4020.7857    686.42484    14798.949   -19512.114    301.35463   -1590.9845   0.99476263        0.002     -0.23856      0.05988     -0.00024 
+ 1997000   -3361.5882    645.94288   -4007.5311    775.07709    14726.214   -19514.024    297.66545    403.49137    1.0105895       0.0015     -0.23892      0.05991     -0.00018 
+ 1998000   -3409.9572    657.56765   -4067.5248    804.88678    14634.477   -19512.308    303.02242    480.88575    1.0044005        0.001     -0.23928      0.05994     -0.00012 
+ 1999000   -3401.9817    633.53895   -4035.5207    829.13487    14641.945   -19511.251    291.94943     1642.859    1.0234578       0.0005     -0.23964      0.05997       -6e-05 
+ 2000000   -3374.8975    656.57425   -4031.4718     764.1913    14714.782   -19517.051    302.56464   -75.447363    1.0058628            0        -0.24         0.06           -0 
+Loop time of 5880.22 on 12 procs for 2000000 steps with 1089 atoms
+
+Performance: 29.387 ns/day, 0.817 hours/ns, 340.124 timesteps/s
+93.1% CPU use with 12 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 2854.2     | 2993.6     | 3158.6     | 171.6 | 50.91
+Bond    | 2.3145     | 3.1203     | 4.6014     |  45.1 |  0.05
+Kspace  | 1269.4     | 1438.6     | 1580.2     | 250.2 | 24.46
+Neigh   | 213.44     | 213.81     | 214.14     |   1.7 |  3.64
+Comm    | 549.05     | 554.8      | 559.96     |  14.0 |  9.44
+Output  | 0.23146    | 0.23606    | 0.27525    |   2.4 |  0.00
+Modify  | 544.13     | 558.19     | 564.47     |  20.9 |  9.49
+Other   |            | 118        |            |       |  2.01
+
+Nlocal:        90.7500 ave         101 max          83 min
+Histogram: 1 2 2 1 1 0 3 1 0 1
+Nghost:        3768.25 ave        3793 max        3737 min
+Histogram: 1 0 1 3 1 0 2 0 1 3
+Neighs:        32469.1 ave       35436 max       29500 min
+Histogram: 1 0 1 4 1 1 0 2 1 1
+
+Total # of neighbors = 389629
+Ave neighs/atom = 357.78604
+Ave special neighs/atom = 2.0495868
+Neighbor list builds = 84201
+Dangerous builds = 0
+
+# write_restart restart.*.lmp
+write_data data.*.lmp
+System init for write_data ...
+PPPM initialization ...
+  using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339)
+  G vector (1/distance) = 0.26778419
+  grid = 12 12 12
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.025784596
+  estimated relative force accuracy = 7.7649546e-05
+  using double precision FFTW3
+  3d grid and FFT values/proc = 1859 144
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12
+  ghost atom cutoff = 12
+  binsize = 6, bins = 4 4 4
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair lj/cut/coul/long, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (2) pair lj/cut/coul/long/soft, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (3) neighbor class addition, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Total wall time: 1:47:53
diff --git a/examples/USER/fep/CH4hyd/README b/examples/USER/fep/CH4hyd/README.md
similarity index 58%
rename from examples/USER/fep/CH4hyd/README
rename to examples/USER/fep/CH4hyd/README.md
index c441a50c37..3714d7ff07 100644
--- a/examples/USER/fep/CH4hyd/README
+++ b/examples/USER/fep/CH4hyd/README.md
@@ -2,13 +2,14 @@ Free Energy of Hydration of Methane
 ===================================
 
 Example calculation of the free energy of hydration of methane with
-LAMMPS using *compute fep* and *fix adapt/fep*.
+LAMMPS using *compute fep*, *fix adapt/fep* and *pair lj/cut/coul/long/soft*.
 
 Methane is represented by the 5-site OPLS-AA model (1 molecule). Water
 is represented by the 4-site TIP4P-Ew model (360 molecules). Interactions
-of sites that are being created or deleted are treated using soft-core
-verions of the Lennard-Jones and Coulomb potentials (*pair
-lj/cut/coul/long/soft*) in order to avoid singularities.
+of sites that are being created or deleted are treated using Lennard-Jones
+and Coulomb potentials  with soft cores (*pair lj/cut/coul/long/soft*)
+in order to avoid singularities. Trajectories are at constant  NpT, so
+corrections for the fluctuating volume are included. 
 
 The following directories contain input files and results for
 calculations using free-energy perturbation (FEP) and
@@ -19,39 +20,37 @@ finite-difference thermodynamic integration (FDTI):
   `data.lmp`
 
 * `fep01` -- Calculation using FEP, multi-stage creation of a methane
-  molecule. Results in `fep01.lmp`
+  molecule. Results in `fep01.fep`
 
 * `fep10` -- Calculation using FEP, multi-stage deletion of a methane
-  molecule. Results in `fep10.lmp`
+  molecule. Results in `fep10.fep`
 
 * `fdti01` -- Calculation using TI/FDTI, creation of a methane
-  molecule. Results in `fdti01.lmp`
+  molecule. Results in `fdti01.fep`
 
 * `fdti10` -- Calculation using TI/FDTI, deletion a methane
-  molecule. Results in `fdti10.lmp`
+  molecule. Results in `fdti10.fep`
 
-The free-energy profiles can be observed by plotting the values in the
-third column of the results files. The Python scripts `fep.py`,
-`nti.py` and `fdti.py` found in the `tools` directory can be used to
-calculate the free-energy differences corresponding to the above
-transformations:
+The Python scripts `fep.py`, `fdti.py` and `fti.py` found in the
+`tools` directory can be used to calculate the free-energy differences
+corresponding to the transformations above:
 
-    fep.py 300 < fep01.lmp
+    fep.py 300 < fep01.fep
 
-    fep.py 300 < fep10.lmp
+    fep.py 300 < fep10.fep
 
-    nti.py 300 0.002 < fdti01.lmp
+    fdti.py 300 0.002 < fdti01.fep
 
-    nti.py 300 0.002 < fdti10.lmp
+    fdti.py 300 0.002 < fdti10.fep
 
-    fdti.py 300 0.002 < fdti01.lmp
+    nti.py 300 0.002 < fdti01.fep
 
-    fdti.py 300 0.002 < fdti10.lmp
+    nti.py 300 0.002 < fdti10.fep
 
 The outputs are in kcal/mol and can be compared with the experimental
 value of 2.0 kcal/mol, or with a simulation value from the literature
 obtained with the same force field models used here: 2.27 kcal/mol
-[MR Shirts, VS Pande, J Chem Phys 122 (2005) 134508].
+[MR Shirts, VS Pande, J Chem Phys 122 (2005) 134508](https://doi.org/10.1063/1.1877132).
 
 These example calculations are for tutorial purposes only. The results
 may not be of research quality (not enough sampling, size of the step
diff --git a/examples/USER/fep/CH4hyd/fdti01/fdti01.fep b/examples/USER/fep/CH4hyd/fdti01/fdti01.fep
new file mode 100644
index 0000000000..9ee56ec35c
--- /dev/null
+++ b/examples/USER/fep/CH4hyd/fdti01/fdti01.fep
@@ -0,0 +1,23 @@
+# Time-averaged data for fix FEP
+# TimeStep c_FEP[1] c_FEP[2] c_FEP[3]
+100000 0.000825924 10909.6 10924.6
+200000 0.0058514 10827 10933.6
+300000 0.0126833 10711.5 10941
+400000 0.0220624 10570.7 10967.3
+500000 0.0232183 10542 10954.7
+600000 0.0200945 10633.6 10991.8
+700000 0.0135137 10734.9 10974.7
+800000 0.0106469 10775.9 10966.1
+900000 0.00498044 10888.1 10977.1
+1000000 0.00197392 10981.8 11016.4
+1100000 0.00179706 10935.5 10967.1
+1200000 -0.000595793 11007.2 10995.5
+1300000 -0.0011627 11018.8 10996.7
+1400000 -0.00136585 11021.1 10995.1
+1500000 -0.00227648 11027.6 10985.2
+1600000 -0.00317171 11058.8 10999.8
+1700000 -0.003654 11094 11026.1
+1800000 -0.00445653 11077.2 10994.5
+1900000 -0.00533782 11097.2 10998.2
+2000000 -0.00623909 11080.4 10965
+2100000 -0.00663295 11076.8 10954.2
diff --git a/examples/USER/fep/CH4hyd/fdti01/fdti01.lmp b/examples/USER/fep/CH4hyd/fdti01/fdti01.lmp
deleted file mode 100644
index 2dec639e92..0000000000
--- a/examples/USER/fep/CH4hyd/fdti01/fdti01.lmp
+++ /dev/null
@@ -1,22 +0,0 @@
-# Time-averaged data for fix FEP
-# TimeStep c_FEP[1] c_FEP[2]
-100000 0.000289416 0.999521
-200000 0.00590502 0.990163
-300000 0.0115179 0.980934
-400000 0.0216052 0.96457
-500000 0.0222451 0.963797
-600000 0.0200038 0.967603
-700000 0.0152292 0.975176
-800000 0.00896315 0.985384
-900000 0.00585213 0.990434
-1000000 0.00327599 0.99467
-1100000 0.00159845 0.997437
-1200000 0.000171108 0.999804
-1300000 -0.000313183 1.00059
-1400000 -0.00148 1.00254
-1500000 -0.00297976 1.00504
-1600000 -0.00287926 1.00487
-1700000 -0.00430671 1.00727
-1800000 -0.00453729 1.00765
-1900000 -0.00507356 1.00856
-2000000 -0.00586954 1.0099
diff --git a/examples/USER/fep/CH4hyd/fdti01/in.fdti01.lmp b/examples/USER/fep/CH4hyd/fdti01/in.fdti01.lmp
index 27597c7fd7..5b3815518d 100644
--- a/examples/USER/fep/CH4hyd/fdti01/in.fdti01.lmp
+++ b/examples/USER/fep/CH4hyd/fdti01/in.fdti01.lmp
@@ -41,7 +41,7 @@ timestep 1.0
 
 velocity all create ${TK} 12345
 
-thermo_style multi
+thermo_style custom step etotal ke pe evdwl ecoul elong temp press density
 thermo 5000
 
 fix TPSTAT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 1000
@@ -49,6 +49,7 @@ fix TPSTAT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 1000
 set type 1*2 charge 0.0
 
 run 100000
+
 reset_timestep 0
 
 variable lambda equal ramp(0.0,1.0)
@@ -61,7 +62,7 @@ fix ADAPT all adapt/fep 100000 &
   atom charge 2 v_q2 &
   after yes
 
-fix PRINT all print 100000 "adapt  lambda = ${lambda}  q1 = ${q1}  q2 = ${q2}"
+thermo_style custom step etotal ke pe evdwl ecoul elong temp press density v_lambda v_q1 v_q2
   
 variable dlambda equal 0.002
 variable dq1 equal -0.24*v_dlambda
@@ -70,14 +71,28 @@ variable dq2 equal  0.06*v_dlambda
 compute FEP all fep ${TK} &
   pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda &
   atom charge 1 v_dq1 &
-  atom charge 2 v_dq2
+  atom charge 2 v_dq2 &
+  volume yes
 
-fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fdti01.lmp
+fix FEP all ave/time 20 4000 100000 c_FEP[*] file fdti01.fep
 
-dump TRAJ all custom 20000 dump.lammpstrj id mol type element x y z ix iy iz
+dump TRAJ all custom 20000 dump.lammpstrj id mol type element xu yu zu
 dump_modify TRAJ element C H O H
 
 run 2000000
 
+unfix ADAPT
+
+# perturb at lambda = 1 to 1.002
+pair_coeff    1    3  lj/cut/tip4p/long/soft   0.1036   3.3279  1.0  # C4H Ow
+pair_coeff    1    4  lj/cut/tip4p/long/soft   0.0000   1.0000  1.0  # C4H Hw
+pair_coeff    2    3  lj/cut/tip4p/long/soft   0.0699   2.8126  1.0  # H Ow
+pair_coeff    2    4  lj/cut/tip4p/long/soft   0.0000   1.0000  1.0  # H Hw
+
+set type 1 charge -0.24
+set type 2 charge 0.06
+
+run 100000
+
 # write_restart restart.*.lmp
 write_data data.*.lmp
diff --git a/examples/USER/fep/CH4hyd/fdti01/log.fdti01 b/examples/USER/fep/CH4hyd/fdti01/log.fdti01
new file mode 100644
index 0000000000..cefd07dc61
--- /dev/null
+++ b/examples/USER/fep/CH4hyd/fdti01/log.fdti01
@@ -0,0 +1,803 @@
+LAMMPS (29 Oct 2020)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/lammps/src/comm.cpp:94)
+  using 1 OpenMP thread(s) per MPI task
+# created by fftool
+
+print "Methane in TIP4P water"
+Methane in TIP4P water
+
+units real
+boundary p p p
+
+atom_style full
+bond_style harmonic
+angle_style harmonic
+special_bonds lj/coul 0.0 0.0 0.5
+
+read_data data.lmp
+Reading data file ...
+  orthogonal box = (-13.443762 -13.443762 -13.443762) to (13.443762 13.443762 13.443762)
+  2 by 2 by 3 MPI processor grid
+  reading atoms ...
+  1085 atoms
+  scanning bonds ...
+  1 = max bonds/atom
+  scanning angles ...
+  6 = max angles/atom
+  reading bonds ...
+  724 bonds
+  reading angles ...
+  366 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0.5     
+  special bond factors coul:  0        0        0.5     
+     4 = max # of 1-2 neighbors
+     3 = max # of 1-3 neighbors
+     3 = max # of 1-4 neighbors
+     4 = max # of special neighbors
+  special bonds CPU = 0.001 seconds
+  read_data CPU = 0.013 seconds
+
+pair_style hybrid   lj/cut/coul/long 10.0 10.0   lj/cut/tip4p/long/soft 3 4 2 2 0.125 1 0.5 10.0 10.0 10.0
+pair_modify tail no
+kspace_style pppm/tip4p 1.0e-4
+
+pair_coeff    1    1  lj/cut/coul/long    0.0660   3.5000  # C4H C4H
+pair_coeff    1    2  lj/cut/coul/long    0.0445   2.9580  # C4H H
+pair_coeff    2    2  lj/cut/coul/long    0.0300   2.5000  # H H
+pair_coeff    3    3  lj/cut/tip4p/long/soft   0.1628   3.1644  1.0  # Ow Ow
+pair_coeff    3    4  lj/cut/tip4p/long/soft   0.0000   1.0000  1.0  # Ow Hw
+pair_coeff    4    4  lj/cut/tip4p/long/soft   0.0000   1.0000  1.0  # Hw Hw
+
+pair_coeff    1    3  lj/cut/tip4p/long/soft   0.1036   3.3279  0.0  # C4H Ow
+pair_coeff    1    4  lj/cut/tip4p/long/soft   0.0000   1.0000  0.0  # C4H Hw
+pair_coeff    2    3  lj/cut/tip4p/long/soft   0.0699   2.8126  0.0  # H Ow
+pair_coeff    2    4  lj/cut/tip4p/long/soft   0.0000   1.0000  0.0  # H Hw
+
+variable TK equal 300.0
+variable PBAR equal 1.0
+
+fix SHAKE all shake 0.0001 20 0 b 2 a 2
+       0 = # of size 2 clusters
+       0 = # of size 3 clusters
+       0 = # of size 4 clusters
+     360 = # of frozen angles
+  find clusters CPU = 0.001 seconds
+
+neighbor 2.0 bin
+
+timestep 1.0
+
+velocity all create ${TK} 12345
+velocity all create 300 12345
+
+thermo_style custom step etotal ke pe evdwl ecoul elong temp press density
+thermo 5000
+
+fix TPSTAT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 1000
+fix TPSTAT all npt temp 300 ${TK} 100 iso ${PBAR} ${PBAR} 1000
+fix TPSTAT all npt temp 300 300 100 iso ${PBAR} ${PBAR} 1000
+fix TPSTAT all npt temp 300 300 100 iso 1 ${PBAR} 1000
+fix TPSTAT all npt temp 300 300 100 iso 1 1 1000
+
+set type 1*2 charge 0.0
+Setting atom values ...
+  5 settings made for charge
+
+run 100000
+PPPM initialization ...
+  extracting TIP4P info from pair style
+  using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339)
+  G vector (1/distance) = 0.27021504
+  grid = 15 15 15
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.025869595
+  estimated relative force accuracy = 7.7905518e-05
+  using double precision FFTW3
+  3d grid and FFT values/proc = 2352 450
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12.25
+  ghost atom cutoff = 12.25
+  binsize = 6.125, bins = 5 5 5
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair lj/cut/coul/long, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (2) pair lj/cut/tip4p/long/soft, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (3) neighbor class addition, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 10.87 | 10.88 | 10.90 Mbytes
+Step TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Density 
+       0    548.49163    647.43194   -98.940309   -203.16773    29916.943   -29812.884          300    792.60653   0.55642578 
+    5000   -3289.6503     661.8139   -3951.4642    745.98638     25311.37   -30009.296    306.66415    59.150479   0.99224242 
+   10000   -3264.0347    685.09114   -3949.1258    773.73595    25289.123   -30012.539    317.45011    777.39342   0.98636787 
+   15000   -3251.5551    648.11398   -3899.6691      671.398    25441.786   -30013.334    300.31603   -413.14206     1.016661 
+   20000      -3252.4    689.36359   -3941.7636     737.7343    25333.597   -30013.526    319.42983   -21.174789   0.97535351 
+   25000   -3338.3947    615.37903   -3953.7737    787.76879    25271.858    -30013.71    285.14767     1017.286   0.99756551 
+   30000   -3284.3985    677.49887   -3961.8974    762.04248    25284.899   -30009.413    313.93209    244.39314   0.97967112 
+   35000   -3261.5411    666.45457   -3927.9957    733.96743    25351.027   -30013.599     308.8145   -110.12637   0.96937976 
+   40000   -3234.8532    623.53317   -3858.3863    713.89789    25437.451   -30010.345    288.92605    8.4228945   0.97303537 
+   45000   -3355.6584    635.78023   -3991.4386    847.07484    25173.275   -30012.205    294.60096    1998.0377    1.0016853 
+   50000   -3289.0168    631.74466   -3920.7614    746.01676    25347.251   -30014.586      292.731    72.499979   0.98411892 
+   55000   -3317.0357    623.56712   -3940.6028      761.336    25307.662   -30010.219    288.94178    631.58596   0.99041384 
+   60000   -3235.6514    670.35907   -3906.0105     763.2789    25342.581   -30012.557    310.62372    485.74187   0.96692138 
+   65000   -3289.6272    631.91655   -3921.5438     726.6807    25361.327    -30009.98    292.81065   -39.822331   0.98670912 
+   70000   -3356.7387    634.65207   -3991.3908    759.18886    25260.804   -30011.846     294.0782   -279.67723   0.96104105 
+   75000   -3339.1035    646.63311   -3985.7366    740.57966     25283.92   -30010.741    299.62985   -663.63274   0.97015795 
+   80000   -3315.2349    629.58698   -3944.8219    703.81392     25361.66   -30010.869     291.7312   -274.07447    1.0083118 
+   85000   -3287.7679    646.81739   -3934.5853    715.97889    25360.677   -30011.833    299.71524   -446.21411   0.99175345 
+   90000   -3328.6167    643.38471   -3972.0014    799.56485    25239.915   -30011.926    298.12464    1554.6031    1.0204346 
+   95000   -3309.6011    644.25764   -3953.8587    772.13317    25285.772   -30012.282    298.52913    714.97326   0.99859772 
+  100000   -3234.6909    663.02311    -3897.714      742.089     25372.74   -30012.966    307.22446    626.49142   0.98804377 
+Loop time of 690.837 on 12 procs for 100000 steps with 1085 atoms
+
+Performance: 12.507 ns/day, 1.919 hours/ns, 144.752 timesteps/s
+96.8% CPU use with 12 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 428.72     | 462.98     | 490.39     |  77.4 | 67.02
+Bond    | 0.082724   | 0.1141     | 0.1569     |   6.2 |  0.02
+Kspace  | 113.99     | 141.18     | 174.95     | 138.6 | 20.44
+Neigh   | 10.442     | 10.477     | 10.513     |   0.6 |  1.52
+Comm    | 28.443     | 31.702     | 33.282     |  30.0 |  4.59
+Output  | 0.0012247  | 0.0012662  | 0.0016445  |   0.3 |  0.00
+Modify  | 31.689     | 35.472     | 43.676     |  76.6 |  5.13
+Other   |            | 8.913      |            |       |  1.29
+
+Nlocal:        90.4167 ave          99 max          79 min
+Histogram: 1 1 0 0 2 2 1 1 3 1
+Nghost:        3895.83 ave        3960 max        3844 min
+Histogram: 2 3 0 1 0 1 1 2 1 1
+Neighs:       0.833333 ave           6 max           0 min
+Histogram: 10 0 0 0 0 0 1 0 0 1
+
+Total # of neighbors = 10
+Ave neighs/atom = 0.0092165899
+Ave special neighs/atom = 2.0092166
+Neighbor list builds = 4076
+Dangerous builds = 1
+
+reset_timestep 0
+
+variable lambda equal ramp(0.0,1.0)
+variable q1 equal -0.24*v_lambda
+variable q2 equal  0.06*v_lambda
+
+fix ADAPT all adapt/fep 100000   pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_lambda   atom charge 1 v_q1   atom charge 2 v_q2   after yes
+
+thermo_style custom step etotal ke pe evdwl ecoul elong temp press density v_lambda v_q1 v_q2
+
+variable dlambda equal 0.002
+variable dq1 equal -0.24*v_dlambda
+variable dq2 equal  0.06*v_dlambda
+
+compute FEP all fep ${TK}   pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda   atom charge 1 v_dq1   atom charge 2 v_dq2   volume yes
+compute FEP all fep 300   pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda   atom charge 1 v_dq1   atom charge 2 v_dq2   volume yes
+
+fix FEP all ave/time 20 4000 100000 c_FEP[*] file fdti01.fep
+
+dump TRAJ all custom 20000 dump.lammpstrj id mol type element xu yu zu
+dump_modify TRAJ element C H O H
+
+run 2000000
+PPPM initialization ...
+  extracting TIP4P info from pair style
+  using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339)
+  G vector (1/distance) = 0.28574247
+  grid = 15 15 15
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.014533761
+  estimated relative force accuracy = 4.3767988e-05
+  using double precision FFTW3
+  3d grid and FFT values/proc = 2352 450
+FEP settings ...
+  temperature = 300.000000
+  tail no
+  lj/cut/tip4p/long/soft lambda 1-2 3-4
+  1-1 charge
+  2-2 charge
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12.25
+  ghost atom cutoff = 12.25
+  binsize = 6.125, bins = 4 4 4
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair lj/cut/coul/long, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (2) pair lj/cut/tip4p/long/soft, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (3) neighbor class addition, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 12.16 | 12.17 | 12.18 Mbytes
+Step TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Density v_lambda v_q1 v_q2 
+       0   -3234.7709    663.02311    -3897.794      742.089    27095.239   -31735.545    307.22446    699.17165   0.98804377            0           -0            0 
+    5000   -3289.0224    631.33682   -3920.3592    731.99995    27081.876   -31734.814    292.54202   -179.44137   0.99284002       0.0025      -0.0006      0.00015 
+   10000   -3299.1847    676.16148   -3975.3462    708.59345    27050.107   -31734.496    313.31238   -518.83651   0.99067088        0.005      -0.0012       0.0003 
+   15000   -3302.2326    642.06473   -3944.2973    725.78424    27062.847   -31733.405      297.513   -508.19421   0.98063265       0.0075      -0.0018      0.00045 
+   20000   -3296.4091    644.34799   -3940.7571    742.59645    27053.208   -31737.038    298.57099    116.68509   0.99271503         0.01      -0.0024       0.0006 
+   25000   -3329.7456    639.23547   -3968.9811    783.76339    26982.097   -31735.383    296.20201    496.16152   0.97684075       0.0125       -0.003      0.00075 
+   30000   -3290.8879    622.28019   -3913.1681    761.24177    27062.793   -31737.656    288.34545    1324.9373     1.020133        0.015      -0.0036       0.0009 
+   35000   -3258.8976    654.70358   -3913.6012    720.26437    27101.834   -31736.017    303.36945    -12.98411   0.98568197       0.0175      -0.0042      0.00105 
+   40000   -3316.6813    661.50653   -3978.1879    744.40073    27012.054   -31735.136    306.52173   -328.49176   0.98122496         0.02      -0.0048       0.0012 
+   45000   -3328.8398    626.57382   -3955.4137    767.73554    27012.692   -31736.292    290.33499    216.96405   0.98739876       0.0225      -0.0054      0.00135 
+   50000   -3340.9891    657.35839   -3998.3475    830.88061    26901.969   -31731.639    304.59961    1277.8313    0.9894139        0.025       -0.006       0.0015 
+   55000   -3286.6334    664.03418   -3950.6675    693.37215    27091.208   -31735.635    307.69297   -1169.7207   0.97446921       0.0275      -0.0066      0.00165 
+   60000   -3284.1129    649.62828   -3933.7411    742.27197    27058.071   -31734.367    301.01772    217.61495   0.99138135         0.03      -0.0072       0.0018 
+   65000   -3278.0768    656.07593   -3934.1527    802.64294    26995.676   -31733.004    304.00536    1438.6113   0.99167193       0.0325      -0.0078      0.00195 
+   70000    -3257.071    646.97756   -3904.0486     784.2684    27041.692   -31730.549    299.78945    1105.7892   0.97904694        0.035      -0.0084       0.0021 
+   75000   -3302.3867    616.53809   -3918.9247    724.15443    27092.319   -31735.774    285.68474   -257.61941   0.98545045       0.0375       -0.009      0.00225 
+   80000   -3273.1943    666.82395   -3940.0182    710.93871    27084.085   -31735.513    308.98566   -793.05223   0.97840301         0.04      -0.0096       0.0024 
+   85000   -3265.5621    673.58344   -3939.1455    718.18264    27076.343    -31734.09     312.1178   -266.75978   0.99570803       0.0425      -0.0102      0.00255 
+   90000    -3290.206    653.64139   -3943.8474    639.00442    27149.273   -31732.703    302.87727   -2090.0779   0.98198222        0.045      -0.0108       0.0027 
+   95000   -3331.8751    640.75522   -3972.6303    741.43112    27017.822    -31732.42    296.90621   -273.00408   0.98683047       0.0475      -0.0114      0.00285 
+  100000   -3296.8724    646.00751   -3942.8799    692.35792    27098.667   -31734.399    299.33996   -1122.9346   0.96037747         0.05       -0.012        0.003 
+  105000    -3323.043    660.68623   -3983.7293    725.81149    27024.038   -31733.834    306.14163   -478.30302    1.0026308       0.0525      -0.0126      0.00315 
+  110000    -3293.647    644.60735   -3938.2544     773.7496     27021.39   -31733.875    298.69117    434.89378   0.96738408        0.055      -0.0132       0.0033 
+  115000   -3318.6094    617.95787   -3936.5672    711.01122    27087.703   -31735.935    286.34262   -586.06437    0.9963844       0.0575      -0.0138      0.00345 
+  120000   -3318.7136    619.55912   -3938.2728    711.36644    27085.947   -31736.008    287.08459   -174.13483    1.0014176         0.06      -0.0144       0.0036 
+  125000   -3311.5169    619.86219   -3931.3791    740.06281    27062.525   -31734.232    287.22503    95.093205   0.98984372       0.0625       -0.015      0.00375 
+  130000   -3257.5389    660.71935   -3918.2582    743.22185    27073.512   -31735.593    306.15698    691.41882       1.0024        0.065      -0.0156       0.0039 
+  135000   -3234.1888    663.45494   -3897.6437    703.73158    27132.827   -31734.715    307.42456   -485.33417   0.96446007       0.0675      -0.0162      0.00405 
+  140000   -3328.5262    611.78779    -3940.314    758.21124    27032.974   -31731.986     283.4836    291.77762   0.99457944         0.07      -0.0168       0.0042 
+  145000   -3324.8731    622.90615   -3947.7792     753.6117    27033.123   -31735.186     288.6355    343.24728    1.0157261       0.0725      -0.0174      0.00435 
+  150000    -3326.137    623.51882   -3949.6559    781.40757     27001.12   -31732.581     288.9194    379.64232   0.97830823        0.075       -0.018       0.0045 
+  155000   -3267.7496    642.82809   -3910.5777    711.45054    27113.985   -31736.481    297.86672   -292.80529   0.99361431       0.0775      -0.0186      0.00465 
+  160000   -3299.5989    662.74649   -3962.3454     712.8089    27056.164    -31731.87    307.09629   -496.04777   0.99183864         0.08      -0.0192       0.0048 
+  165000    -3329.291    646.32489   -3975.6159    801.98506    26958.482   -31736.573    299.48702    997.42028   0.98284724       0.0825      -0.0198      0.00495 
+  170000    -3318.536    653.82172   -3972.3577     786.6347     26975.18    -31734.52    302.96083    1334.3627    1.0236211        0.085      -0.0204       0.0051 
+  175000   -3325.4627    619.69669   -3945.1594    690.02714     27098.09   -31733.687    287.14834   -919.83628   0.99453856       0.0875       -0.021      0.00525 
+  180000   -3300.3031    636.65018   -3936.9533    745.64489    27054.483    -31737.57    295.00406    219.06021   0.99348984         0.09      -0.0216       0.0054 
+  185000   -3203.2521    676.13783   -3879.3899    745.60713    27109.132   -31734.768    313.30143    414.18855    0.9633435       0.0925      -0.0222      0.00555 
+  190000   -3277.3235    646.22256    -3923.546    751.99067    27057.559   -31733.602    299.43961    413.00249   0.98434955        0.095      -0.0228       0.0057 
+  195000   -3346.2223    647.85098   -3994.0733    767.89014    26969.502   -31731.781    300.19417   -28.507593   0.96832487       0.0975      -0.0234      0.00585 
+  200000   -3300.1935    646.69629   -3946.8898    701.64088    27083.477   -31732.446    299.65912   -707.03161   0.99055336          0.1       -0.024        0.006 
+  205000   -3290.9787    648.02246   -3939.0011    640.17442    27153.624   -31733.433    300.27363   -1956.9384   0.98696639       0.1025      -0.0246      0.00615 
+  210000   -3274.8996    636.56925   -3911.4689    749.14043    27072.195   -31733.439    294.96656    57.011756   0.97283184        0.105      -0.0252       0.0063 
+  215000   -3258.8914    649.62228   -3908.5137    730.52403    27095.576     -31734.9    301.01494    332.42518    1.0045487       0.1075      -0.0258      0.00645 
+  220000   -3281.2031    642.14025   -3923.3434    643.85812    27165.046   -31732.913    297.54799    -1558.401   0.99750231         0.11      -0.0264       0.0066 
+  225000   -3242.8112    669.68595   -3912.4972    740.44086    27078.221   -31731.576    310.31182    392.39792   0.98549974       0.1125       -0.027      0.00675 
+  230000   -3352.6039    612.90242   -3965.5063    808.89628    26961.627   -31736.506    284.00008    1238.5363   0.99442962        0.115      -0.0276       0.0069 
+  235000   -3212.4042    663.39662   -3875.8008    756.43457    27102.946   -31735.628    307.39754    758.23141   0.97498485       0.1175      -0.0282      0.00705 
+  240000   -3257.9461    661.57114   -3919.5172     705.4144    27107.544   -31733.064    306.55167   -204.87272   0.99976854         0.12      -0.0288       0.0072 
+  245000   -3316.5321    647.24561   -3963.7777    786.91081    26980.581   -31731.697    299.91366    1202.2468    1.0222577       0.1225      -0.0294      0.00735 
+  250000   -3341.8246     611.9646   -3953.7892    714.94089    27068.038   -31737.283    283.56553   -911.34644   0.96448073        0.125        -0.03       0.0075 
+  255000   -3254.0891    633.16816   -3887.2572    726.85516    27120.339   -31734.945     293.3906    283.04242   0.98991259       0.1275      -0.0306      0.00765 
+  260000   -3299.1746     651.3513   -3950.5259    696.47895    27089.924   -31737.328    301.81611   -871.73224     1.002751         0.13      -0.0312       0.0078 
+  265000   -3293.1078    657.79434   -3950.9021    755.40667    27026.683   -31733.429    304.80161    360.25773    0.9780128       0.1325      -0.0318      0.00795 
+  270000   -3299.6191    650.52447   -3950.1436    755.41579    27026.359   -31732.393    301.43298    435.04681    1.0014121        0.135      -0.0324       0.0081 
+  275000   -3359.4622    653.89684   -4013.3591     765.0782     26956.42   -31735.291    302.99564    225.63288    1.0067016       0.1375       -0.033      0.00825 
+  280000    -3350.239     629.1103   -3979.3493     747.4181    27008.767   -31736.054    291.51031    50.082819   0.99033851         0.14      -0.0336       0.0084 
+  285000   -3296.0733    631.87144   -3927.9447    767.84143    27039.142   -31735.433    292.78974    440.12726   0.98245521       0.1425      -0.0342      0.00855 
+  290000   -3315.5154    631.97291   -3947.4883     735.6925    27051.956   -31735.594    292.83676   -401.59925   0.97468222        0.145      -0.0348       0.0087 
+  295000   -3329.4745    619.27086   -3948.7453    757.72687    27030.731   -31737.727    286.95102    411.84621   0.99363064       0.1475      -0.0354      0.00885 
+  300000   -3271.6999    644.55528   -3916.2552    770.83041    27046.839   -31734.414    298.66704    841.55452   0.98127197         0.15       -0.036        0.009 
+  305000   -3294.5361    647.43638   -3941.9725    776.74162    27015.144   -31734.455    300.00205    961.02872   0.99335699       0.1525      -0.0366      0.00915 
+  310000   -3313.5724    627.74532   -3941.3178    744.36807    27045.425   -31731.541    290.87782   -41.809135   0.97419513        0.155      -0.0372       0.0093 
+  315000   -3291.8842    660.90248   -3952.7867    749.45524    27033.348   -31736.039    306.24183    125.83355   0.97548669       0.1575      -0.0378      0.00945 
+  320000   -3342.0632    640.02001   -3982.0832    748.47758    27004.346   -31735.393    296.56554   -409.30162   0.98147613         0.16      -0.0384       0.0096 
+  325000   -3263.3328    653.53527   -3916.8681     741.0287    27074.791   -31733.038    302.82809    135.82717   0.98928298       0.1625       -0.039      0.00975 
+  330000    -3298.307    649.21354   -3947.5205    734.02868     27052.27   -31734.229    300.82554   -241.90534   0.99122064        0.165      -0.0396       0.0099 
+  335000   -3311.2598    640.76877   -3952.0286    751.60727    27031.457   -31735.578    296.91249   -431.52514   0.96057138       0.1675      -0.0402      0.01005 
+  340000   -3252.2266    682.23754   -3934.4641    750.29336    27049.403   -31734.459    316.12784    291.37614   0.97683555         0.17      -0.0408       0.0102 
+  345000   -3299.3283    655.32395   -3954.6523     766.1933    27010.242   -31731.463    303.65691    454.23332   0.98480505       0.1725      -0.0414      0.01035 
+  350000   -3298.5888    645.51264   -3944.1014    725.64663    27063.717   -31733.902    299.11065   -306.54333   0.98824029        0.175       -0.042       0.0105 
+  355000   -3328.0776    599.92527   -3928.0029    686.38793    27118.323   -31733.001    277.98687   -465.98865    1.0206672       0.1775      -0.0426      0.01065 
+  360000   -3286.4378    665.88662   -3952.3244    718.96631    27061.135    -31732.89    308.55133    -996.9909   0.95139192         0.18      -0.0432       0.0108 
+  365000   -3339.4175    603.25117   -3942.6687    683.48081    27110.189   -31736.738    279.52799   -1038.6806   0.98977996       0.1825      -0.0438      0.01095 
+  370000   -3294.1156    652.62949   -3946.7451    732.49686        27056   -31735.741    302.40838   -422.64708   0.97901748        0.185      -0.0444       0.0111 
+  375000   -3352.4453     616.8136   -3969.2589    751.03358    27013.146   -31733.929     285.8124   -526.04252   0.97246558       0.1875       -0.045      0.01125 
+  380000   -3331.5092    633.33526   -3964.8444    755.69004    27013.998   -31734.998    293.46803   -83.982618   0.99116318         0.19      -0.0456       0.0114 
+  385000   -3334.0877    670.12559   -4004.2133    744.33637     26985.82    -31734.73    310.51554   -229.69534   0.99896598       0.1925      -0.0462      0.01155 
+  390000   -3266.9237    638.62745   -3905.5511    669.66281    27159.767   -31735.328    295.92027   -1550.4857   0.96469933        0.195      -0.0468       0.0117 
+  395000   -3376.8678     634.1299   -4010.9977    826.71719    26894.413   -31732.519    293.83624    562.57399    0.9597633       0.1975      -0.0474      0.01185 
+  400000   -3248.8157    659.63844   -3908.4542    680.19176    27145.171   -31734.219    305.65611   -1155.8633   0.97468523          0.2       -0.048        0.012 
+  405000    -3305.377    646.82838   -3952.2054    727.68594    27055.288   -31735.659    299.72033   -609.82372   0.96111451       0.2025      -0.0486      0.01215 
+  410000   -3292.2892    637.45883    -3929.748    719.88823    27084.164   -31734.112    295.37877    90.411013   0.99170369        0.205      -0.0492       0.0123 
+  415000   -3355.7921    647.20193    -4002.994    770.54883    26959.402   -31733.298    299.89342    -97.04562   0.97558103       0.2075      -0.0498      0.01245 
+  420000   -3310.7022    642.29577    -3952.998    806.87756    26975.333   -31735.705    297.62006    1180.6901   0.98727243         0.21      -0.0504       0.0126 
+  425000   -3340.3384    676.50546   -4016.8439    724.26897    26993.272    -31735.04    313.47177   -557.41987    1.0108133       0.2125       -0.051      0.01275 
+  430000   -3268.7234    680.16886   -3948.8923    767.95426    27015.704   -31733.137    315.16928    676.99436    0.9918938        0.215      -0.0516       0.0129 
+  435000   -3283.1315    669.97111   -3953.1027    778.85151      27000.4   -31732.698    310.44396    542.90484    0.9896821       0.2175      -0.0522      0.01305 
+  440000   -3354.7201    650.56592    -4005.286    777.67477    26953.036   -31736.513    301.45219    372.62604   0.99328704         0.22      -0.0528       0.0132 
+  445000   -3271.7074    665.65909   -3937.3665    708.98377    27089.621   -31736.347     308.4459   -816.99815   0.96862451       0.2225      -0.0534      0.01335 
+  450000   -3329.9218    645.28321   -3975.2051    721.15774    27036.818   -31733.811    299.00435   -973.77041   0.97454247        0.225       -0.054       0.0135 
+  455000   -3385.8647    582.29989   -3968.1646    767.83513    26998.606   -31734.994    269.81982    11.895094   0.97518026       0.2275      -0.0546      0.01365 
+  460000   -3298.8589    662.66986   -3961.5287    698.39856    27073.496   -31733.857    307.06078   -1017.0329   0.97683118         0.23      -0.0552       0.0138 
+  465000   -3346.1876    619.00449   -3965.1921    750.29325    27015.912   -31732.012     286.8276   -128.61171   0.99407224       0.2325      -0.0558      0.01395 
+  470000   -3252.2549    637.86661   -3890.1215    712.72357    27131.566   -31735.152    295.56772    262.42801    1.0038118        0.235      -0.0564       0.0141 
+  475000   -3304.8592    661.70212   -3966.5614    793.83841    26975.499   -31736.359    306.61236    1165.7992   0.99904401       0.2375       -0.057      0.01425 
+  480000   -3245.4818    662.29012    -3907.772    748.56193    27078.122   -31734.957    306.88482    329.06199   0.98360891         0.24      -0.0576       0.0144 
+  485000   -3250.7168    627.98366   -3878.7005     656.1841    27197.618   -31732.988    290.98827    -1404.341   0.96794428       0.2425      -0.0582      0.01455 
+  490000   -3286.8043    665.20777   -3952.0121    706.68953    27077.849    -31737.17    308.23677    -782.5791   0.98753966        0.245      -0.0588       0.0147 
+  495000   -3274.4791    645.16232   -3919.6414    764.94782    27045.869   -31731.072    298.94833    676.95468   0.98407798       0.2475      -0.0594      0.01485 
+  500000   -3226.9949    675.01778   -3902.0127    663.81969    27170.838   -31737.154    312.78243   -1024.4823   0.97767652         0.25        -0.06        0.015 
+  505000   -3273.9029    642.95695   -3916.8599    729.63818    27088.168   -31735.278    297.92643    197.97021   0.99676989       0.2525      -0.0606      0.01515 
+  510000   -3259.6337    685.25875   -3944.8925    729.23032    27060.469   -31735.018    317.52778   -583.23565   0.96108741        0.255      -0.0612       0.0153 
+  515000   -3216.4322    672.62735   -3889.0595    696.36829    27147.046   -31733.338    311.67477   -501.03855   0.97367806       0.2575      -0.0618      0.01545 
+  520000   -3321.0872    644.29438   -3965.3816    716.47533    27052.736   -31735.237    298.54615   -615.62843   0.98784823         0.26      -0.0624       0.0156 
+  525000   -3306.3611     639.1254   -3945.4865    708.63048    27080.315   -31735.066      296.151   -735.56966   0.98777647       0.2625       -0.063      0.01575 
+  530000   -3272.8846     640.4446   -3913.3292    694.26804    27129.858   -31737.876    296.76228   -1049.7697   0.95624312        0.265      -0.0636       0.0159 
+  535000   -3372.7976    604.46722   -3977.2648    689.56304    27068.261   -31735.958    280.09147   -921.13417    1.0153041       0.2675      -0.0642      0.01605 
+  540000   -3343.6226    663.54765   -4007.1702    784.46855    26941.576    -31733.82    307.46752    382.05507   0.98408142         0.27      -0.0648       0.0162 
+  545000   -3248.3357    634.05667   -3882.3923    724.78844    27123.897   -31731.591    293.80231   -178.31479   0.97379563       0.2725      -0.0654      0.01635 
+  550000   -3339.6342    629.14973    -3968.784    740.60357    27025.257   -31735.113    291.52859   -391.82089   0.98612848        0.275       -0.066       0.0165 
+  555000   -3297.4059    622.41304    -3919.819    746.78438     27066.29   -31733.518    288.40701    195.41224   0.97857294       0.2775      -0.0666      0.01665 
+  560000   -3287.6429    683.09663   -3970.7395    764.58883    26999.978   -31735.947    316.52592    356.73249   0.98760907         0.28      -0.0672       0.0168 
+  565000   -3297.6657     648.7695   -3946.4352    711.36181    27073.046   -31731.516    300.61978   -990.29387   0.96003893       0.2825      -0.0678      0.01695 
+  570000   -3285.9668    629.46792   -3915.4347     779.6034    27036.235   -31732.028    291.67603    1142.0234   0.99873566        0.285      -0.0684       0.0171 
+  575000    -3271.818    655.68978   -3927.5077    744.62215    27062.097   -31735.066    303.82643    193.12433   0.97756995       0.2875       -0.069      0.01725 
+  580000   -3239.7834    668.91234   -3908.6957    692.28669    27131.854    -31733.84    309.95335   -342.05082    1.0028403         0.29      -0.0696       0.0174 
+  585000   -3230.9345    657.16383   -3888.0983    774.59802    27070.986   -31734.324    304.50946    1457.9991    0.9994514       0.2925      -0.0702      0.01755 
+  590000   -3346.8985    658.59299   -4005.4915     755.1159    26972.011   -31733.251    305.17169   -273.52306   0.97671108        0.295      -0.0708       0.0177 
+  595000   -3322.8447    622.65199   -3945.4967    733.40732    27056.809   -31736.198    288.51773   -314.71217    0.9878245       0.2975      -0.0714      0.01785 
+  600000   -3304.0134    659.48853   -3963.5019    800.64175    26971.778   -31736.634    305.58665    695.29009   0.97537885          0.3       -0.072        0.018 
+  605000   -3297.4869    669.44758   -3966.9345    725.85782    27036.848   -31730.273    310.20137    77.810115    1.0090343       0.3025      -0.0726      0.01815 
+  610000   -3258.1525    707.66389   -3965.8164    757.69684     27010.32     -31734.6    327.90963    334.19083   0.98813437        0.305      -0.0732       0.0183 
+  615000   -3276.6048    649.57851   -3926.1833    784.98992    27020.648   -31732.404    300.99465    971.43448   0.98200493       0.3075      -0.0738      0.01845 
+  620000   -3256.0649    638.29017   -3894.3551    708.56269    27128.175   -31731.879    295.76398   -229.57374   0.97963727         0.31      -0.0744       0.0186 
+  625000   -3326.7155    648.59015   -3975.3056      698.816    27061.027   -31735.661    300.53668   -911.88836   0.99676857       0.3125       -0.075      0.01875 
+  630000   -3331.2145    579.92314   -3911.1376    736.19424    27088.284   -31736.302     268.7185    214.42321   0.97621871        0.315      -0.0756       0.0189 
+  635000   -3316.4812    637.34491   -3953.8261    765.98463    27014.504   -31734.936    295.32598     314.1902   0.98410458       0.3175      -0.0762      0.01905 
+  640000   -3308.6946    657.21874   -3965.9133    773.16814    26995.807   -31735.411     304.5349    839.19575   0.99657873         0.32      -0.0768       0.0192 
+  645000   -3339.4256    619.27675   -3958.7024    678.19558    27094.155   -31731.738    286.95375   -1065.5466    0.9983255       0.3225      -0.0774      0.01935 
+  650000   -3372.8894    639.89352   -4012.7829    738.77401    26983.517   -31735.934    296.50693   -768.79126   0.97485427        0.325       -0.078       0.0195 
+  655000   -3373.0711    626.58022   -3999.6513    743.92451    26991.913   -31736.113    290.33796    23.042409    1.0027966       0.3275      -0.0786      0.01965 
+  660000   -3203.4594    694.83163    -3898.291     726.6137    27109.632   -31735.574    321.96355   -1.8454753   0.97196971         0.33      -0.0792       0.0198 
+  665000    -3243.473    701.82041   -3945.2934    732.10766     27058.75   -31736.815    325.20194    225.17261   0.99877767       0.3325      -0.0798      0.01995 
+  670000   -3387.1242    602.21583   -3989.3401    745.93002    27000.329   -31736.453    279.04825   -453.37182    0.9830302        0.335      -0.0804       0.0201 
+  675000   -3314.6029    654.11134   -3968.7142    745.58743    27023.702   -31738.691    303.09503   -230.74106   0.97209059       0.3375       -0.081      0.02025 
+  680000   -3296.9971    680.79388    -3977.791     708.4054     27049.54   -31736.371    315.45889   -860.82146    0.9979519         0.34      -0.0816       0.0204 
+  685000   -3314.6299    614.49666   -3929.1265    701.35605    27105.396   -31736.439    284.73881   -739.83552   0.98314578       0.3425      -0.0822      0.02055 
+  690000   -3254.1792    644.83144   -3899.0107    735.58774    27100.484   -31735.802    298.79501   -243.03339   0.95477369        0.345      -0.0828       0.0207 
+  695000   -3272.6205    642.35798   -3914.9785    772.93964    27045.976   -31734.695    297.64888    946.87706   0.98839299       0.3475      -0.0834      0.02085 
+  700000   -3262.0595    670.07231   -3932.1318    741.56701    27059.969   -31734.629    310.49085   -11.280602   0.98853559         0.35       -0.084        0.021 
+  705000   -3253.6074    681.96197   -3935.5694    783.60982    27013.117   -31732.926    316.00015    1103.9935   0.98899522       0.3525      -0.0846      0.02115 
+  710000   -3345.8269    648.52444   -3994.3514    770.76418    26970.619   -31736.553    300.50623   -76.518703   0.98284941        0.355      -0.0852       0.0213 
+  715000   -3319.4455    608.06544    -3927.511    764.51754    27043.509   -31736.025    281.75877    472.40959   0.96889096       0.3575      -0.0858      0.02145 
+  720000   -3265.6546    660.87725   -3926.5319    735.27583    27073.786   -31736.034    306.23014     363.7042    1.0018925         0.36      -0.0864       0.0216 
+  725000   -3275.2013    674.39482   -3949.5962    729.03514    27054.615   -31733.944    312.49377   -27.212598   0.98427011       0.3625       -0.087      0.02175 
+  730000   -3311.1062    629.12741   -3940.2336    746.34326    27046.524   -31733.979    291.51824    157.48337   0.99219121        0.365      -0.0876       0.0219 
+  735000   -3356.9229     618.2909   -3975.2138    718.70089     27042.74   -31737.279    286.49694   -259.70532    1.0019277       0.3675      -0.0882      0.02205 
+  740000   -3280.8076    658.37107   -3939.1787     789.2334    27004.485   -31733.497    305.06885    869.93517   0.97473343         0.37      -0.0888       0.0222 
+  745000   -3271.6498    664.52379   -3936.1736    736.50027     27059.56   -31733.111    307.91984    181.99471   0.98193762       0.3725      -0.0894      0.02235 
+  750000   -3315.8156    652.07603   -3967.8916    706.76276    27056.919   -31732.585    302.15193   -790.38787    1.0023342        0.375        -0.09       0.0225 
+  755000   -3293.0422    649.67492   -3942.7171    745.64774    27045.992   -31735.431    301.03933    522.06754    1.0136747       0.3775      -0.0906      0.02265 
+  760000   -3288.8379     639.2082   -3928.0461    747.66739    27057.963   -31734.487    296.18937   -213.57217   0.96588331         0.38      -0.0912       0.0228 
+  765000   -3269.3461    661.31237   -3930.6585    736.40729    27066.371   -31734.661    306.43176   -669.31526   0.94574663       0.3825      -0.0918      0.02295 
+  770000   -3323.9875    636.48853    -3960.476    708.64436    27062.761   -31732.906    294.92916   -1100.4629   0.96274843        0.385      -0.0924       0.0231 
+  775000   -3235.2338    676.85142   -3912.0853    798.08007    27024.411   -31735.443    313.63208    1314.1298    0.9757265       0.3875       -0.093      0.02325 
+  780000   -3311.7915    637.90597   -3949.6974     782.9875    27003.426   -31736.897    295.58596     600.9013   0.97721415         0.39      -0.0936       0.0234 
+  785000   -3292.1028    647.22958   -3939.3324    720.37029    27073.629   -31733.852    299.90623    -549.1974   0.97505329       0.3925      -0.0942      0.02355 
+  790000    -3299.749    660.15262   -3959.9016    752.22829    27023.617     -31736.4    305.89437   -202.99695   0.97550575        0.395      -0.0948       0.0237 
+  795000   -3223.0873    654.59351   -3877.6808    678.31636    27177.631   -31734.443    303.31845   -339.01594    1.0057404       0.3975      -0.0954      0.02385 
+  800000   -3273.5781    647.39725   -3920.9753    779.71997    27033.631    -31735.06    299.98392    1284.7225   0.99966868          0.4       -0.096        0.024 
+  805000   -3322.3107    651.68863   -3973.9993    738.03051    27023.762   -31736.749    301.97242     90.96732    1.0029694       0.4025      -0.0966      0.02415 
+  810000   -3326.5451    630.71808   -3957.2632     731.5713    27046.113   -31735.357    292.25531   -48.485825   0.99671824        0.405      -0.0972       0.0243 
+  815000   -3261.5994    656.80476   -3918.4042    753.56549    27061.437    -31734.28    304.34308    203.47784   0.97601479       0.4075      -0.0978      0.02445 
+  820000   -3341.9146    654.24321   -3996.1578    788.29676    26949.215   -31734.763    303.15613    428.08285   0.98246918         0.41      -0.0984       0.0246 
+  825000   -3278.6145    674.26254   -3952.8771    798.37293    26984.293   -31736.441    312.43247    975.07211   0.96808172       0.4125       -0.099      0.02475 
+  830000   -3298.2806    651.36128   -3949.6419    738.91083    27045.443   -31734.522    301.82073    102.70433   0.99595376        0.415      -0.0996       0.0249 
+  835000    -3244.877     664.6117   -3909.4887    806.94206    27018.104   -31735.449    307.96057    1844.9027   0.98919396       0.4175      -0.1002      0.02505 
+  840000   -3333.5981    626.33284   -3959.9309     807.5922    26963.323   -31731.631    290.22333    1095.2922   0.98205411         0.42      -0.1008       0.0252 
+  845000   -3298.7647    620.25755   -3919.0222    666.97796    27149.332   -31736.628    287.40822   -1119.1467   0.99387247       0.4225      -0.1014      0.02535 
+  850000   -3296.2639    635.38249   -3931.6464    716.29669    27088.044   -31737.563    294.41665   -594.17114    0.9719516        0.425       -0.102       0.0255 
+  855000   -3286.4221    657.32784   -3943.7499    717.26379    27071.074   -31732.559    304.58546   -417.12265   0.98844194       0.4275      -0.1026      0.02565 
+  860000   -3243.7813    680.71934   -3924.5007    717.36944    27092.523   -31735.122    315.42435     6.499324   0.98467816         0.43      -0.1032       0.0258 
+  865000   -3216.2527     663.8661   -3880.1188    713.37057    27140.731   -31736.052    307.61508    6.3406318   0.98714905       0.4325      -0.1038      0.02595 
+  870000   -3246.8963    671.09256   -3917.9888    712.64235    27101.764   -31733.965     310.9636   -355.01166   0.97894814        0.435      -0.1044       0.0261 
+  875000   -3342.2729    634.51723   -3976.7901    738.66403    27020.059   -31736.478    294.01572   -241.13606   0.98909408       0.4375       -0.105      0.02625 
+  880000   -3320.6975    624.22655    -3944.924    704.04214    27085.497   -31735.358    289.24734   -687.40563   0.97843661         0.44      -0.1056       0.0264 
+  885000   -3369.0194    629.17747   -3998.1969    760.78003    26975.544   -31735.732    291.54144   -120.71958    0.9807825       0.4425      -0.1062      0.02655 
+  890000   -3334.8423    644.04752   -3978.8898    797.93769    26958.777   -31736.915    298.43176    841.41291   0.98547169        0.445      -0.1068       0.0267 
+  895000   -3281.4663    649.43811   -3930.9045    769.63135    27034.493   -31736.533     300.9296     567.6305   0.99080696       0.4475      -0.1074      0.02685 
+  900000    -3355.801    635.83132   -3991.6323    796.04977    26945.552   -31735.324    294.62463    743.13172   0.99087876         0.45       -0.108        0.027 
+  905000    -3268.987    645.89258   -3914.8796    734.73559     27083.81    -31735.25    299.28671   -146.96053   0.97765773       0.4525      -0.1086      0.02715 
+  910000   -3292.1181    665.28476   -3957.4028    787.70079    26987.172   -31734.222    308.27244    717.40573    0.9824052        0.455      -0.1092       0.0273 
+  915000    -3354.059    658.39278   -4012.4518    745.73137     26977.55   -31736.791    305.07891   -567.53032   0.97445681       0.4575      -0.1098      0.02745 
+  920000   -3312.0314    659.34654    -3971.378    718.51377    27044.487   -31736.325    305.52086   -962.10901   0.96930897         0.46      -0.1104       0.0276 
+  925000    -3273.059    655.87195   -3928.9309    771.28502     27032.37   -31735.088    303.91084    877.99927   0.99821709       0.4625       -0.111      0.02775 
+  930000   -3320.4034    644.43677   -3964.8401    736.66825    27032.633   -31735.818    298.61213    222.00011    1.0065204        0.465      -0.1116       0.0279 
+  935000   -3250.1773    632.52732   -3882.7047     728.5367    27121.835   -31734.585    293.09366    261.90072   0.97592369       0.4675      -0.1122      0.02805 
+  940000   -3371.9476    631.27106   -4003.2187    822.82541    26910.941   -31737.825    292.51154    1062.6059   0.97594181         0.47      -0.1128       0.0282 
+  945000   -3322.6546    637.67544   -3960.3301    813.77927    26958.487   -31734.331    295.47914    1605.5854   0.99420856       0.4725      -0.1134      0.02835 
+  950000   -3302.4555    611.61404   -3914.0695    695.15795    27123.072    -31734.66    283.40309   -946.80307   0.96698024        0.475       -0.114       0.0285 
+  955000   -3340.8054    630.90161    -3971.707    794.77781    26966.358   -31734.128    292.34035    593.86909   0.97660171       0.4775      -0.1146      0.02865 
+  960000   -3303.9446     647.7142   -3951.6588    728.93827    27050.925    -31732.78    300.13079   -171.84089   0.99100793         0.48      -0.1152       0.0288 
+  965000   -3302.4807    644.18055   -3946.6612    771.25208     27016.31   -31735.974     298.4934    418.21639   0.97744781       0.4825      -0.1158      0.02895 
+  970000   -3309.7241    674.52304   -3984.2471    764.02012    26982.587   -31733.252    312.55318     107.1229   0.97910435        0.485      -0.1164       0.0291 
+  975000   -3323.4987    596.74911   -3920.2478    744.81998    27068.783   -31735.688    276.51514    49.722799   0.97359868       0.4875       -0.117      0.02925 
+  980000   -3349.9244     623.1606    -3973.085    747.65155    27009.993   -31732.282    288.75341     -308.881    0.9770491         0.49      -0.1176       0.0294 
+  985000   -3227.7008    663.57088   -3891.2717    709.81576     27132.91   -31736.602    307.47829   -22.614867    0.9827038       0.4925      -0.1182      0.02955 
+  990000   -3341.8308    657.30627   -3999.1371    808.04888    26927.675    -31736.64    304.57546    816.53662   0.97793033        0.495      -0.1188       0.0297 
+  995000   -3311.8937     658.1405   -3970.0342    732.99277    27026.944   -31732.777    304.96201    -418.0723   0.98619028       0.4975      -0.1194      0.02985 
+ 1000000   -3265.4614    625.60333   -3891.0647    725.72699    27117.735   -31736.629    289.88529   -117.40806   0.97126718          0.5        -0.12         0.03 
+ 1005000    -3268.974    637.82269   -3906.7967    712.67551    27112.852   -31735.534    295.54737    -319.3237   0.97539349       0.5025      -0.1206      0.03015 
+ 1010000   -3288.8749    654.14567   -3943.0205    739.72145    27053.138   -31737.232    303.11094   -32.317404   0.99399309        0.505      -0.1212       0.0303 
+ 1015000   -3366.3921    639.68295   -4006.0751    783.87571     26943.91   -31735.785    296.40935    212.01233    0.9775803       0.5075      -0.1218      0.03045 
+ 1020000   -3281.9093    675.95892   -3957.8682    792.63405     26982.68   -31734.634    313.21852    1389.1008    1.0010073         0.51      -0.1224       0.0306 
+ 1025000   -3367.7623    642.20596   -4009.9683    758.51141    26966.591    -31736.45    297.57844    -93.44919     1.000309       0.5125       -0.123      0.03075 
+ 1030000   -3321.2726    648.98759   -3970.2602    748.91839    27015.514   -31736.076    300.72084   -43.391981   0.98955451        0.515      -0.1236       0.0309 
+ 1035000   -3311.9977    639.34747   -3951.3451    743.13301    27041.775   -31737.729     296.2539    336.49262    1.0059325       0.5175      -0.1242      0.03105 
+ 1040000   -3318.6038     648.2727   -3966.8765    719.30476    27047.586   -31734.776    300.38958   -126.69764    1.0156034         0.52      -0.1248       0.0312 
+ 1045000    -3306.026    661.92121   -3967.9472    702.42768    27066.648   -31739.948    306.71388   -939.17494   0.98751627       0.5225      -0.1254      0.03135 
+ 1050000   -3310.1757    675.25772   -3985.4334    780.58955    26970.116   -31738.705    312.89361    1184.9967    1.0138936        0.525       -0.126       0.0315 
+ 1055000   -3269.1588    636.96756   -3906.1264    716.38832    27111.397   -31736.714    295.15113    238.69175    1.0064012       0.5275      -0.1266      0.03165 
+ 1060000   -3343.9861    634.26978   -3978.2558    784.49765    26972.332   -31737.383    293.90106    851.32075    0.9975875         0.53      -0.1272       0.0318 
+ 1065000   -3336.9138     656.7198   -3993.6336    727.95065    27011.383    -31736.09     304.3037   -582.38258   0.99121764       0.5325      -0.1278      0.03195 
+ 1070000   -3370.7375    603.51331   -3974.2508    731.39711     27027.53   -31735.436    279.64946   -605.69851   0.98408269        0.535      -0.1284       0.0321 
+ 1075000   -3380.8372    604.87274   -3985.7099    767.35024    26979.935   -31735.492    280.27938    201.20544   0.98379751       0.5375       -0.129      0.03225 
+ 1080000   -3317.8057    651.49022   -3969.2959    777.10228    26986.358   -31734.934    301.88048    205.91209   0.97095708         0.54      -0.1296       0.0324 
+ 1085000   -3366.1452    632.63554   -3998.7807    793.53215    26938.623   -31734.664     293.1438    451.34766   0.97476338       0.5425      -0.1302      0.03255 
+ 1090000   -3295.5216    679.65923   -3975.1808     735.9747    27021.879   -31735.711    314.93313    -148.7063   0.98318381        0.545      -0.1308       0.0327 
+ 1095000   -3316.1681    661.81821   -3977.9863    748.72749    27006.383   -31736.005    306.66615    -282.0429   0.99223732       0.5475      -0.1314      0.03285 
+ 1100000   -3272.7222    656.69147   -3929.4137    770.59433    27036.175   -31737.408    304.29058    625.44872   0.97453904         0.55       -0.132        0.033 
+ 1105000   -3270.2534    637.47261    -3907.726    749.41964    27073.532   -31733.694    295.38515    396.20223   0.98012951       0.5525      -0.1326      0.03315 
+ 1110000   -3298.1673    656.63678   -3954.8041    731.01363    27044.531   -31732.989    304.26524   -14.341144   0.98241483        0.555      -0.1332       0.0333 
+ 1115000     -3296.35     646.3195   -3942.6695     763.8558    27025.029   -31735.387    299.48453    320.59766   0.99444974       0.5575      -0.1338      0.03345 
+ 1120000   -3336.2079     649.1594   -3985.3673    698.29701    27049.719   -31735.493    300.80045   -1480.7846   0.96885944         0.56      -0.1344       0.0336 
+ 1125000   -3349.9264    625.90915   -3975.8356    759.06605    26998.725   -31737.652      290.027    506.77208   0.99776238       0.5625       -0.135      0.03375 
+ 1130000   -3273.8573     707.6447    -3981.502    854.18369    26899.094   -31736.139    327.90073    1788.1197   0.96767678        0.565      -0.1356       0.0339 
+ 1135000   -3318.5925    631.70824   -3950.3008    765.52325    27013.445   -31733.142    292.71412   -33.921026   0.96995692       0.5675      -0.1362      0.03405 
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+ 1145000   -3235.8051    680.08793    -3915.893    749.82946    27065.364   -31733.886    315.13178    567.57227   0.98342731       0.5725      -0.1374      0.03435 
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+ 1510000   -3297.0303    638.57826   -3935.6086    752.42782    27047.816   -31737.818    295.89748    393.99183    0.9790116        0.755      -0.1812       0.0453 
+ 1515000   -3331.7198    654.22176   -3985.9416    784.83743    26964.464   -31737.177    303.14619    1008.1739    1.0014686       0.7575      -0.1818      0.04545 
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+ 1530000   -3262.4433    651.35492   -3913.7982    752.35829    27066.466   -31734.426    301.81778    707.01467   0.98679728        0.765      -0.1836       0.0459 
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+ 1550000   -3290.8539    644.06407   -3934.9179    794.35106    27004.534   -31736.511    298.43943    1138.5426   0.97923789        0.775       -0.186       0.0465 
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+ 1585000   -3348.3799     623.4693   -3971.8492    780.89962    26978.683   -31736.336    288.89645    198.22597   0.97410432       0.7925      -0.1902      0.04755 
+ 1590000   -3274.0179    664.97781   -3938.9957    743.12264    27049.949   -31734.725    308.13022    -149.0667    0.9665298        0.795      -0.1908       0.0477 
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+ 1610000   -3290.1032    665.01988   -3955.1231    736.02699    27046.172   -31738.477    308.14971    33.796683   0.98154372        0.805      -0.1932       0.0483 
+ 1615000   -3293.4066    645.09892   -3938.5055    748.81674    27043.129   -31734.875    298.91895    179.08584   0.97559262       0.8075      -0.1938      0.04845 
+ 1620000   -3286.6996     699.9527   -3986.6523    755.18177    26990.669   -31735.947     324.3365   -424.78507   0.96328116         0.81      -0.1944       0.0486 
+ 1625000   -3359.4441     625.7752   -3985.2193    762.89599    26986.401   -31737.759    289.96493   -106.50856   0.97608975       0.8125       -0.195      0.04875 
+ 1630000   -3356.4827     620.3765   -3976.8592    752.04319    27008.833   -31739.838    287.46334    68.079862    0.9851356        0.815      -0.1956       0.0489 
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+ 1640000   -3282.2577    633.58191   -3915.8396    706.57523      27107.6   -31733.057    293.58232   -559.59294   0.97877977         0.82      -0.1968       0.0492 
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+ 1650000   -3310.8621    642.03596    -3952.898    762.28147    27017.909   -31734.631    297.49967     671.6923   0.99038515        0.825       -0.198       0.0495 
+ 1655000   -3263.6876    670.83498   -3934.5226    702.31573    27098.073   -31738.575    310.84425    -946.7917   0.97916207       0.8275      -0.1986      0.04965 
+ 1660000   -3285.1857    678.41086   -3963.5966    757.92725    27011.819   -31735.683    314.35468    384.23549   0.98644252         0.83      -0.1992       0.0498 
+ 1665000   -3252.9457    694.14474   -3947.0905    712.30879    27076.129   -31737.086    321.64527   -646.87417   0.96762975       0.8325      -0.1998      0.04995 
+ 1670000    -3305.871    619.27179   -3925.1428    737.61963    27073.074   -31737.532    286.95145    60.456806   0.98147319        0.835      -0.2004       0.0501 
+ 1675000   -3319.7118    643.14189   -3962.8537    733.15066    27034.087   -31733.898    298.01212   -335.68221   0.97040794       0.8375       -0.201      0.05025 
+ 1680000   -3282.2367    648.60366   -3930.8403    697.80758    27106.979   -31737.678    300.54294   -821.93638   0.97624892         0.84      -0.2016       0.0504 
+ 1685000   -3349.7097    610.17553   -3959.8852     714.2204    27061.577   -31739.049    282.73653   -608.03338   0.97715725       0.8425      -0.2022      0.05055 
+ 1690000   -3276.8907    654.19286   -3931.0836    753.31199    27051.143   -31737.814     303.1328    470.52169    1.0040827        0.845      -0.2028       0.0507 
+ 1695000   -3356.5028     624.6713   -3981.1741     721.8757    27033.813   -31738.204    289.45342   -594.09001   0.98851274       0.8475      -0.2034      0.05085 
+ 1700000   -3323.8154    626.79844   -3950.6138    744.24997    27041.346   -31738.556    290.43907    24.956241   0.98825494         0.85       -0.204        0.051 
+ 1705000   -3242.9786     679.9754    -3922.954    654.28813    27159.104    -31738.27    315.07963   -1251.9879   0.99005714       0.8525      -0.2046      0.05115 
+ 1710000    -3311.427    658.82294     -3970.25    721.93221    27043.021   -31738.466    305.27824   -621.60252   0.99919856        0.855      -0.2052       0.0513 
+ 1715000   -3321.1662    654.12092   -3975.2871     748.1525    27013.147   -31738.133    303.09946    199.42662   0.98584932       0.8575      -0.2058      0.05145 
+ 1720000   -3252.9739    630.37518   -3883.3491    764.34959    27086.819   -31735.934    292.09642    590.47908   0.96914932         0.86      -0.2064       0.0516 
+ 1725000   -3355.7913    629.38324   -3985.1745    773.89334    26977.905   -31738.013    291.63679    424.70863   0.98894849       0.8625       -0.207      0.05175 
+ 1730000   -3265.7677    679.33001   -3945.0977    741.70993    27044.967   -31735.714    314.78058   -156.32001   0.96682119        0.865      -0.2076       0.0519 
+ 1735000   -3329.3178    631.04003   -3960.3579    728.61842    27044.399   -31735.951    292.40449   -617.28914    0.9779626       0.8675      -0.2082      0.05205 
+ 1740000   -3276.4172    652.18346   -3928.6006    711.76567    27095.339    -31737.13    302.20171   -608.64098   0.97577767         0.87      -0.2088       0.0522 
+ 1745000   -3367.0629    619.23699   -3986.2999    714.70504    27034.572   -31738.184    286.93533    -881.7967   0.98850571       0.8725      -0.2094      0.05235 
+ 1750000   -3350.0569    625.65732   -3975.7142    730.88885    27025.633   -31734.804    289.91031   -297.14279    0.9893824        0.875        -0.21       0.0525 
+ 1755000    -3338.301    633.65415   -3971.9552    775.28876    26985.334   -31736.591    293.61579     412.3181   0.98557765       0.8775      -0.2106      0.05265 
+ 1760000   -3251.9064    667.70039   -3919.6068    795.48855    27019.487   -31738.029    309.39177    1649.3602   0.99301618         0.88      -0.2112       0.0528 
+ 1765000   -3297.0745    627.67022   -3924.7447    770.52235    27039.901    -31737.82    290.84303    857.08221    1.0083534       0.8825      -0.2118      0.05295 
+ 1770000   -3271.0779    654.10045   -3925.1783    728.58424    27081.992   -31739.013    303.08998   -88.428469   0.98111355        0.885      -0.2124       0.0531 
+ 1775000    -3346.407    605.46892   -3951.8759    742.13304    27039.004   -31735.678    280.55563    343.16771   0.99968234       0.8875       -0.213      0.05325 
+ 1780000   -3290.5326    661.67685   -3952.2094    760.33686    27023.324   -31738.767    306.60065    402.19944   0.99400686         0.89      -0.2136       0.0534 
+ 1785000   -3366.1206    638.40054   -4004.5211    751.36335    26975.592   -31735.746    295.81513   -269.13878   0.97165913       0.8925      -0.2142      0.05355 
+ 1790000   -3258.3055    622.65513   -3880.9606    676.40276    27176.903   -31736.935    288.51919   -830.57704   0.98709996        0.895      -0.2148       0.0537 
+ 1795000   -3312.0411    642.61352   -3954.6546    750.65851    27027.881   -31736.946    297.76729    340.63468   0.99666772       0.8975      -0.2154      0.05385 
+ 1800000   -3340.1029    629.50175   -3969.6047    755.54335    27008.136   -31736.646     291.6917   -362.32152   0.97026562          0.9       -0.216        0.054 
+ 1805000   -3239.5085    671.40118   -3910.9097    721.78691    27097.089   -31733.431     311.1066    110.04563   0.96382704       0.9025      -0.2166      0.05415 
+ 1810000   -3266.7865    684.65149   -3951.4379    757.10372     27027.29   -31737.399    317.24639    729.96782    1.0049447        0.905      -0.2172       0.0543 
+ 1815000     -3333.81    654.59809   -3988.4081    796.79491    26953.479    -31739.86    303.32057    730.60501   0.97490606       0.9075      -0.2178      0.05445 
+ 1820000   -3340.6271    615.49021   -3956.1173    771.71374    27012.552   -31741.723    285.19919    565.28134   0.98472964         0.91      -0.2184       0.0546 
+ 1825000   -3298.7504    643.65917   -3942.4095    724.49708    27069.231   -31738.213    298.25181   -298.62774   0.96726328       0.9125       -0.219      0.05475 
+ 1830000   -3290.9971    666.44583    -3957.443    668.19041    27111.858   -31739.915    308.81045   -1725.0885   0.97076205        0.915      -0.2196       0.0549 
+ 1835000   -3254.7179    677.57424   -3932.2922    726.00793     27078.89   -31740.472    313.96701   -300.48129   0.97472843       0.9175      -0.2202      0.05505 
+ 1840000   -3259.1244    703.38585   -3962.5102    754.37475    27017.218   -31737.576    325.92731    396.08403   0.99224318         0.92      -0.2208       0.0552 
+ 1845000   -3262.1107    624.81539   -3886.9261      719.208    27127.288   -31736.726    289.52019    205.96515   0.98538694       0.9225      -0.2214      0.05535 
+ 1850000   -3341.4941    642.35109   -3983.8452    753.00292    27001.459   -31740.126    297.64569   -115.99892   0.97327886        0.925       -0.222       0.0555 
+ 1855000   -3319.9831    602.04025   -3922.0234     742.3858    27073.567   -31741.193    278.96689   -7.4449495   0.98220359       0.9275      -0.2226      0.05565 
+ 1860000   -3306.9705    679.97559   -3986.9461     826.7132    26917.659   -31735.844    315.07972    995.54048   0.97137783         0.93      -0.2232       0.0558 
+ 1865000   -3293.9564    665.98336   -3959.9398    748.22311    27023.987   -31737.053    308.59616    726.98864    1.0142172       0.9325      -0.2238      0.05595 
+ 1870000    -3237.963    655.69966   -3893.6627    726.58511    27111.384   -31737.594      303.831   -21.727181   0.97281044        0.935      -0.2244       0.0561 
+ 1875000   -3374.6595    619.66759   -3994.3271    726.44658    27013.079   -31737.214    287.13485   -276.33824    1.0045608       0.9375       -0.225      0.05625 
+ 1880000   -3277.6826     660.5116   -3938.1942    744.90816    27048.289   -31732.964    306.06071    208.07192   0.98192071         0.94      -0.2256       0.0564 
+ 1885000   -3303.7764    641.96127   -3945.7377    700.82697      27086.5   -31737.254    297.46506    -705.0392   0.99500598       0.9425      -0.2262      0.05655 
+ 1890000   -3359.8447    609.89199   -3969.7367    700.20487    27066.841   -31738.549    282.60514   -713.02909     1.000895        0.945      -0.2268       0.0567 
+ 1895000     -3312.62    622.92578   -3935.5457    770.82145     27029.24   -31739.059     288.6446    1173.4526    1.0063156       0.9475      -0.2274      0.05685 
+ 1900000   -3308.4458    669.47072   -3977.9165    760.07479    26994.212   -31736.251    310.21209   -36.382368   0.97889335         0.95       -0.228        0.057 
+ 1905000    -3370.217    651.08853   -4021.3056    729.87681    26986.245   -31740.306    301.69435   -892.25427   0.98214988       0.9525      -0.2286      0.05715 
+ 1910000   -3297.6045    614.14852    -3911.753    725.77044    27099.174    -31739.96    284.57749   -123.36078   0.97752647        0.955      -0.2292       0.0573 
+ 1915000   -3292.1458    626.31854   -3918.4644     710.0067     27105.45   -31738.665     290.2167   -156.06234   0.98706768       0.9575      -0.2298      0.05745 
+ 1920000   -3258.6317    683.05625    -3941.688    733.15963     27058.48   -31737.899    316.50721   -331.27328      0.96792         0.96      -0.2304       0.0576 
+ 1925000   -3308.3003    643.25078   -3951.5511    734.71807    27042.131   -31733.678    298.06258   -899.10835   0.95191489       0.9625       -0.231      0.05775 
+ 1930000    -3275.685     662.2037   -3937.8887    716.74146    27078.527   -31736.562    306.84478   -54.012541    1.0043314        0.965      -0.2316       0.0579 
+ 1935000   -3287.9716    633.56371   -3921.5353    746.44129     27064.22   -31736.176    293.57389    1037.5548    1.0147673       0.9675      -0.2322      0.05805 
+ 1940000   -3250.1051    685.34381   -3935.4489    774.55817     27023.81   -31739.014    317.56719     1418.383    1.0125818         0.97      -0.2328       0.0582 
+ 1945000   -3270.0763    642.65027   -3912.7266    697.73057    27121.723   -31738.163    297.78432   -479.20715   0.98729311       0.9725      -0.2334      0.05835 
+ 1950000   -3334.5536    631.76366   -3966.3173    699.41626    27068.476   -31736.481     292.7398   -957.14355   0.97960776        0.975       -0.234       0.0585 
+ 1955000   -3276.8103    652.29988   -3929.1102    737.65435     27070.22   -31738.521    302.25565    262.50358    1.0038568       0.9775      -0.2346      0.05865 
+ 1960000   -3332.6922    636.66505   -3969.3573    705.90837    27055.869   -31736.072    295.01095     -833.658   0.97874229         0.98      -0.2352       0.0588 
+ 1965000   -3341.1449    667.15503   -4008.2999    810.06486    26919.746   -31741.042    309.13907    1144.3005   0.99581793       0.9825      -0.2358      0.05895 
+ 1970000   -3271.8283    655.42621   -3927.2545    789.31365    27019.023   -31737.916     303.7043    1151.1363   0.99225241        0.985      -0.2364       0.0591 
+ 1975000   -3300.0112    644.65396   -3944.6652    745.21042    27048.054   -31739.819    298.71277    136.49822   0.97832039       0.9875       -0.237      0.05925 
+ 1980000   -3335.2376    663.40445    -3998.642     758.8957    26979.416    -31739.34    307.40117    58.763635    0.9885575         0.99      -0.2376       0.0594 
+ 1985000    -3325.927     630.5991   -3956.5261    756.54904    27023.943   -31738.779    292.20018    85.287803   0.98050884       0.9925      -0.2382      0.05955 
+ 1990000   -3321.7443    646.44654   -3968.1909    721.63898    27049.911    -31741.98    299.54339   -748.66083   0.97438047        0.995      -0.2388       0.0597 
+ 1995000   -3330.3216    635.32254   -3965.6441    757.24268    27013.893   -31738.755    294.38888    174.06377   0.99429928       0.9975      -0.2394      0.05985 
+ 2000000   -3288.8004    648.87481   -3937.6752    759.37954    27037.886   -31738.632    300.66858    576.95398    0.9825578            1        -0.24         0.06 
+Loop time of 14266.5 on 12 procs for 2000000 steps with 1085 atoms
+
+Performance: 12.112 ns/day, 1.981 hours/ns, 140.188 timesteps/s
+97.0% CPU use with 12 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 8600.4     | 9447.1     | 10304      | 431.3 | 66.22
+Bond    | 1.9552     | 2.2387     | 2.7546     |  17.1 |  0.02
+Kspace  | 2263.7     | 3114.5     | 3952       | 745.0 | 21.83
+Neigh   | 202.32     | 202.96     | 203.47     |   2.3 |  1.42
+Comm    | 561.5      | 621.86     | 650.82     | 123.8 |  4.36
+Output  | 0.087348   | 0.088453   | 0.095508   |   0.7 |  0.00
+Modify  | 610.45     | 680.28     | 833.73     | 327.1 |  4.77
+Other   |            | 197.5      |            |       |  1.38
+
+Nlocal:        90.4167 ave          96 max          82 min
+Histogram: 1 0 1 1 1 1 2 2 1 2
+Nghost:        3917.17 ave        3994 max        3861 min
+Histogram: 3 0 3 0 1 1 1 2 0 1
+Neighs:       0.833333 ave           4 max           0 min
+Histogram: 8 0 1 0 0 1 0 1 0 1
+
+Total # of neighbors = 10
+Ave neighs/atom = 0.0092165899
+Ave special neighs/atom = 2.0092166
+Neighbor list builds = 80894
+Dangerous builds = 0
+
+unfix ADAPT
+
+# perturb at lambda = 1 to 1.002
+pair_coeff    1    3  lj/cut/tip4p/long/soft   0.1036   3.3279  1.0  # C4H Ow
+pair_coeff    1    4  lj/cut/tip4p/long/soft   0.0000   1.0000  1.0  # C4H Hw
+pair_coeff    2    3  lj/cut/tip4p/long/soft   0.0699   2.8126  1.0  # H Ow
+pair_coeff    2    4  lj/cut/tip4p/long/soft   0.0000   1.0000  1.0  # H Hw
+
+set type 1 charge -0.24
+Setting atom values ...
+  1 settings made for charge
+set type 2 charge 0.06
+Setting atom values ...
+  4 settings made for charge
+
+run 100000
+PPPM initialization ...
+  extracting TIP4P info from pair style
+  using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339)
+  G vector (1/distance) = 0.2855962
+  grid = 15 15 15
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.014617012
+  estimated relative force accuracy = 4.4018698e-05
+  using double precision FFTW3
+  3d grid and FFT values/proc = 2352 450
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12.25
+  ghost atom cutoff = 12.25
+  binsize = 6.125, bins = 4 4 4
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair lj/cut/coul/long, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (2) pair lj/cut/tip4p/long/soft, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (3) neighbor class addition, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 12.16 | 12.17 | 12.19 Mbytes
+Step TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Density v_lambda v_q1 v_q2 
+ 2000000    -3288.972    648.87481   -3937.8468    759.21479    27022.033   -31722.786    300.66858    557.61728    0.9825578            0           -0            0 
+ 2005000   -3339.2403    630.84696   -3970.0873    808.35866    26939.504   -31721.357    292.31503     907.5228   0.95882444         0.05       -0.012        0.003 
+ 2010000   -3293.4357    644.38799   -3937.8236    743.29927    27035.504   -31720.895    298.58953    168.71632    1.0041513          0.1       -0.024        0.006 
+ 2015000    -3320.267    650.83038   -3971.0974    729.78096    27018.357   -31721.898    301.57473   -500.96868   0.97735764         0.15       -0.036        0.009 
+ 2020000   -3353.3442    603.27312   -3956.6174    690.54784    27068.222   -31720.143    279.53816   -894.15223   0.98189291          0.2       -0.048        0.012 
+ 2025000   -3325.3366     653.4454    -3978.782     715.4302     27022.62   -31721.301    302.78645    -462.9205    1.0051262         0.25        -0.06        0.015 
+ 2030000   -3310.4173    625.41253   -3935.8298    736.68056    27044.485   -31720.335    289.79688     282.8792   0.98868964          0.3       -0.072        0.018 
+ 2035000   -3261.9264    673.96414   -3935.8905    739.01684    27043.147   -31720.808     312.2942      111.678   0.98122086         0.35       -0.084        0.021 
+ 2040000   -3356.8739    644.80171   -4001.6756    742.40238    26973.989   -31722.377    298.78123   -432.84916   0.99466547          0.4       -0.096        0.024 
+ 2045000   -3346.3474    614.73882   -3961.0862    737.79499    27015.427   -31722.178    284.85102   -230.69328   0.97767956         0.45       -0.108        0.027 
+ 2050000    -3271.926    664.63446   -3936.5605    766.30428    27017.616   -31725.266    307.97112    998.48053    0.9955393          0.5        -0.12         0.03 
+ 2055000   -3270.5072    649.18665   -3919.6939    678.67195    27120.781   -31722.953    300.81308   -1392.9514   0.97326162         0.55       -0.132        0.033 
+ 2060000    -3313.667    664.12266   -3977.7896    712.65192    27027.826   -31722.699    307.73396    -587.7242   0.99650455          0.6       -0.144        0.036 
+ 2065000   -3289.8327    667.48259   -3957.3153    684.95638    27080.056   -31724.442    309.29085   -1094.5397    0.9863223         0.65       -0.156        0.039 
+ 2070000   -3306.2563    639.78827   -3946.0446    702.18722    27072.463   -31722.853    296.45816   -550.48807    0.9929239          0.7       -0.168        0.042 
+ 2075000   -3359.3025    627.51782   -3986.8203    788.08689    26945.752   -31723.619    290.77241    125.93028   0.97059845         0.75        -0.18        0.045 
+ 2080000   -3306.1412    624.55985    -3930.701     716.1404    27073.102   -31722.105    289.40178   -548.57976   0.98228358          0.8       -0.192        0.048 
+ 2085000   -3307.4737     624.2064   -3931.6801    733.09265    27051.745    -31719.08      289.238   -460.11479   0.97930419         0.85       -0.204        0.051 
+ 2090000    -3310.468    624.39901    -3934.867    707.99698    27076.658   -31722.288    289.32725   -888.29859   0.97434222          0.9       -0.216        0.054 
+ 2095000   -3377.8796    590.57499   -3968.4546    741.09769    27008.576   -31720.933    273.65424    118.93111    0.9965487         0.95       -0.228        0.057 
+ 2100000   -3314.2201    642.76946   -3956.9896    714.05716    27048.306   -31721.833    297.83955   -783.74719   0.96774087            1        -0.24         0.06 
+Loop time of 730.399 on 12 procs for 100000 steps with 1085 atoms
+
+Performance: 11.829 ns/day, 2.029 hours/ns, 136.911 timesteps/s
+97.0% CPU use with 12 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 466.74     | 500.8      | 530.72     |  82.2 | 68.56
+Bond    | 0.079647   | 0.11568    | 0.18656    |  10.0 |  0.02
+Kspace  | 112.2      | 141.66     | 175.29     | 152.7 | 19.39
+Neigh   | 10.36      | 10.384     | 10.414     |   0.5 |  1.42
+Comm    | 28.587     | 31.851     | 33.279     |  29.7 |  4.36
+Output  | 0.0046348  | 0.0046829  | 0.0050604  |   0.2 |  0.00
+Modify  | 31.173     | 35.093     | 43.611     |  79.4 |  4.80
+Other   |            | 10.49      |            |       |  1.44
+
+Nlocal:        90.4167 ave         104 max          83 min
+Histogram: 5 1 0 0 0 4 1 0 0 1
+Nghost:        3924.08 ave        3983 max        3859 min
+Histogram: 1 0 1 2 2 1 1 3 0 1
+Neighs:       0.833333 ave          10 max           0 min
+Histogram: 11 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 10
+Ave neighs/atom = 0.0092165899
+Ave special neighs/atom = 2.0092166
+Neighbor list builds = 4031
+Dangerous builds = 0
+
+# write_restart restart.*.lmp
+write_data data.*.lmp
+System init for write_data ...
+PPPM initialization ...
+  extracting TIP4P info from pair style
+  using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339)
+  G vector (1/distance) = 0.28519655
+  grid = 15 15 15
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.014841757
+  estimated relative force accuracy = 4.4695511e-05
+  using double precision FFTW3
+  3d grid and FFT values/proc = 2352 450
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12.25
+  ghost atom cutoff = 12.25
+  binsize = 6.125, bins = 4 4 4
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair lj/cut/coul/long, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (2) pair lj/cut/tip4p/long/soft, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (3) neighbor class addition, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Total wall time: 4:21:27
diff --git a/examples/USER/fep/CH4hyd/fdti01/log.lammps b/examples/USER/fep/CH4hyd/fdti01/log.lammps
deleted file mode 100644
index 75d0a501da..0000000000
--- a/examples/USER/fep/CH4hyd/fdti01/log.lammps
+++ /dev/null
@@ -1,2736 +0,0 @@
-LAMMPS (21 Jan 2015)
-WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:89)
-  using 1 OpenMP thread(s) per MPI task
-# created by fftool
-
-print "Methane in TIP4P water"
-Methane in TIP4P water
-
-units real
-boundary p p p
-
-atom_style full
-bond_style harmonic
-angle_style harmonic
-special_bonds lj/coul 0.0 0.0 0.5
-
-read_data data.lmp
-  orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438)
-  2 by 2 by 3 MPI processor grid
-  reading atoms ...
-  1085 atoms
-  scanning bonds ...
-  1 = max bonds/atom
-  scanning angles ...
-  6 = max angles/atom
-  reading bonds ...
-  724 bonds
-  reading angles ...
-  366 angles
-  4 = max # of 1-2 neighbors
-  3 = max # of 1-3 neighbors
-  3 = max # of 1-4 neighbors
-  4 = max # of special neighbors
-
-pair_style hybrid   lj/cut/coul/long 10.0 10.0   lj/cut/tip4p/long/soft 3 4 2 2 0.125 1 0.5 10.0 10.0 10.0
-pair_modify tail no
-kspace_style pppm/tip4p 1.0e-4
-
-pair_coeff    1    1  lj/cut/coul/long    0.0660   3.5000  # C4H C4H
-pair_coeff    1    2  lj/cut/coul/long    0.0445   2.9580  # C4H H
-pair_coeff    2    2  lj/cut/coul/long    0.0300   2.5000  # H H
-pair_coeff    3    3  lj/cut/tip4p/long/soft   0.1628   3.1644  1.0  # Ow Ow
-pair_coeff    3    4  lj/cut/tip4p/long/soft   0.0000   1.0000  1.0  # Ow Hw
-pair_coeff    4    4  lj/cut/tip4p/long/soft   0.0000   1.0000  1.0  # Hw Hw
-
-pair_coeff    1    3  lj/cut/tip4p/long/soft   0.1036   3.3279  0.0  # C4H Ow
-pair_coeff    1    4  lj/cut/tip4p/long/soft   0.0000   1.0000  0.0  # C4H Hw
-pair_coeff    2    3  lj/cut/tip4p/long/soft   0.0699   2.8126  0.0  # H Ow
-pair_coeff    2    4  lj/cut/tip4p/long/soft   0.0000   1.0000  0.0  # H Hw
-
-variable TK equal 300.0
-variable PBAR equal 1.0
-
-fix SHAKE all shake 0.0001 20 0 b 2 a 2
-  0 = # of size 2 clusters
-  0 = # of size 3 clusters
-  0 = # of size 4 clusters
-  360 = # of frozen angles
-
-neighbor 2.0 bin
-
-timestep 1.0
-
-velocity all create ${TK} 12345
-velocity all create 300 12345
-
-thermo_style multi
-thermo 5000
-
-fix TPSTAT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 1000
-fix TPSTAT all npt temp 300 ${TK} 100 iso ${PBAR} ${PBAR} 1000
-fix TPSTAT all npt temp 300 300 100 iso ${PBAR} ${PBAR} 1000
-fix TPSTAT all npt temp 300 300 100 iso 1 ${PBAR} 1000
-fix TPSTAT all npt temp 300 300 100 iso 1 1 1000
-
-set type 1*2 charge 0.0
-  5 settings made for charge
-
-run 100000
-PPPM initialization ...
-  extracting TIP4P info from pair style
-  G vector (1/distance) = 0.270215
-  grid = 15 15 15
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.0258696
-  estimated relative force accuracy = 7.79055e-05
-  using double precision FFTs
-  3d grid and FFT values/proc = 2352 450
-Memory usage per processor = 8.39864 Mbytes
----------------- Step        0 ----- CPU =      0.0000 (sec) ----------------
-TotEng   =       548.4916 KinEng   =       647.4319 Temp     =       300.0000 
-PotEng   =       -98.9403 E_bond   =         0.0000 E_angle  =         0.1685 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =      -203.1677 
-E_coul   =     29916.9431 E_long   =    -29812.8842 Press    =        44.8021 
-Volume   =     19438.0383 
----------------- Step     5000 ----- CPU =     23.9973 (sec) ----------------
-TotEng   =     -3290.3501 KinEng   =       612.7706 Temp     =       283.9390 
-PotEng   =     -3903.1207 E_bond   =         0.2189 E_angle  =         0.2470 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       742.4361 
-E_coul   =     25365.3442 E_long   =    -30011.3669 Press    =       485.0147 
-Volume   =     10958.1320 
----------------- Step    10000 ----- CPU =     50.6541 (sec) ----------------
-TotEng   =     -3243.5372 KinEng   =       676.8468 Temp     =       313.6300 
-PotEng   =     -3920.3840 E_bond   =         0.2481 E_angle  =         0.3021 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       660.8012 
-E_coul   =     25431.0864 E_long   =    -30012.8217 Press    =      -927.9626 
-Volume   =     10732.0013 
----------------- Step    15000 ----- CPU =     76.4332 (sec) ----------------
-TotEng   =     -3324.2510 KinEng   =       660.1496 Temp     =       305.8930 
-PotEng   =     -3984.4006 E_bond   =         0.1790 E_angle  =         0.2939 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       724.6521 
-E_coul   =     25303.9384 E_long   =    -30013.4640 Press    =      -711.5562 
-Volume   =     10954.0528 
----------------- Step    20000 ----- CPU =    102.3833 (sec) ----------------
-TotEng   =     -3287.4759 KinEng   =       648.5495 Temp     =       300.5179 
-PotEng   =     -3936.0255 E_bond   =         0.1179 E_angle  =         0.3104 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       675.7464 
-E_coul   =     25399.3589 E_long   =    -30011.5591 Press    =     -1476.7580 
-Volume   =     11293.7648 
----------------- Step    25000 ----- CPU =    127.6678 (sec) ----------------
-TotEng   =     -3303.9959 KinEng   =       657.6510 Temp     =       304.7352 
-PotEng   =     -3961.6470 E_bond   =         0.0202 E_angle  =         0.3219 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       733.5916 
-E_coul   =     25315.5935 E_long   =    -30011.1742 Press    =        59.4330 
-Volume   =     10749.8527 
----------------- Step    30000 ----- CPU =    153.2489 (sec) ----------------
-TotEng   =     -3194.8924 KinEng   =       663.9921 Temp     =       307.6734 
-PotEng   =     -3858.8845 E_bond   =         0.1794 E_angle  =         0.3991 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       681.7484 
-E_coul   =     25470.4931 E_long   =    -30011.7045 Press    =      -977.0234 
-Volume   =     11371.8606 
----------------- Step    35000 ----- CPU =    178.7390 (sec) ----------------
-TotEng   =     -3352.7090 KinEng   =       615.4706 Temp     =       285.1901 
-PotEng   =     -3968.1796 E_bond   =         0.1992 E_angle  =         0.3972 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       765.0770 
-E_coul   =     25276.6548 E_long   =    -30010.5079 Press    =       320.6966 
-Volume   =     11068.5557 
----------------- Step    40000 ----- CPU =    204.3248 (sec) ----------------
-TotEng   =     -3238.7080 KinEng   =       690.5217 Temp     =       319.9664 
-PotEng   =     -3929.2297 E_bond   =         0.0915 E_angle  =         0.4338 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       707.4546 
-E_coul   =     25372.5454 E_long   =    -30009.7550 Press    =       -72.0930 
-Volume   =     10756.2352 
----------------- Step    45000 ----- CPU =    230.3334 (sec) ----------------
-TotEng   =     -3329.6519 KinEng   =       627.5715 Temp     =       290.7973 
-PotEng   =     -3957.2234 E_bond   =         0.0150 E_angle  =         0.3852 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       771.9645 
-E_coul   =     25280.8925 E_long   =    -30010.4806 Press    =       307.3856 
-Volume   =     11015.6302 
----------------- Step    50000 ----- CPU =    256.4890 (sec) ----------------
-TotEng   =     -3327.9892 KinEng   =       643.9611 Temp     =       298.3917 
-PotEng   =     -3971.9503 E_bond   =         0.0378 E_angle  =         0.2792 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       726.6470 
-E_coul   =     25313.8820 E_long   =    -30012.7963 Press    =      -837.1770 
-Volume   =     11089.2036 
----------------- Step    55000 ----- CPU =    282.3468 (sec) ----------------
-TotEng   =     -3250.8492 KinEng   =       667.0620 Temp     =       309.0960 
-PotEng   =     -3917.9112 E_bond   =         0.2651 E_angle  =         0.2779 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       703.9572 
-E_coul   =     25389.6487 E_long   =    -30012.0601 Press    =      -195.6295 
-Volume   =     10830.3797 
----------------- Step    60000 ----- CPU =    308.1508 (sec) ----------------
-TotEng   =     -3245.8402 KinEng   =       680.7117 Temp     =       315.4208 
-PotEng   =     -3926.5519 E_bond   =         0.2596 E_angle  =         0.3862 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       708.8773 
-E_coul   =     25375.0944 E_long   =    -30011.1694 Press    =        64.5767 
-Volume   =     10668.2354 
----------------- Step    65000 ----- CPU =    333.7004 (sec) ----------------
-TotEng   =     -3268.1699 KinEng   =       661.5739 Temp     =       306.5529 
-PotEng   =     -3929.7438 E_bond   =         0.0741 E_angle  =         0.1994 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       758.5521 
-E_coul   =     25323.8679 E_long   =    -30012.4373 Press    =       648.2379 
-Volume   =     10978.4679 
----------------- Step    70000 ----- CPU =    359.4256 (sec) ----------------
-TotEng   =     -3293.6486 KinEng   =       631.5787 Temp     =       292.6541 
-PotEng   =     -3925.2273 E_bond   =         0.1878 E_angle  =         0.2120 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       740.6162 
-E_coul   =     25346.2898 E_long   =    -30012.5330 Press    =       259.9685 
-Volume   =     10820.4855 
----------------- Step    75000 ----- CPU =    385.4701 (sec) ----------------
-TotEng   =     -3277.9462 KinEng   =       642.5270 Temp     =       297.7272 
-PotEng   =     -3920.4732 E_bond   =         0.1078 E_angle  =         0.1897 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       713.7662 
-E_coul   =     25376.0819 E_long   =    -30010.6189 Press    =      -294.8959 
-Volume   =     10963.1338 
----------------- Step    80000 ----- CPU =    411.3937 (sec) ----------------
-TotEng   =     -3254.2838 KinEng   =       647.0897 Temp     =       299.8414 
-PotEng   =     -3901.3735 E_bond   =         0.3845 E_angle  =         0.2299 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       715.7318 
-E_coul   =     25393.4312 E_long   =    -30011.1509 Press    =      -177.4958 
-Volume   =     10961.2929 
----------------- Step    85000 ----- CPU =    437.0063 (sec) ----------------
-TotEng   =     -3376.4884 KinEng   =       619.3461 Temp     =       286.9859 
-PotEng   =     -3995.8344 E_bond   =         0.1160 E_angle  =         0.2383 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       776.1877 
-E_coul   =     25238.3058 E_long   =    -30010.6823 Press    =       215.1233 
-Volume   =     10921.4150 
----------------- Step    90000 ----- CPU =    462.8088 (sec) ----------------
-TotEng   =     -3274.3612 KinEng   =       663.2205 Temp     =       307.3159 
-PotEng   =     -3937.5817 E_bond   =         0.0643 E_angle  =         0.3677 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       799.5255 
-E_coul   =     25274.0870 E_long   =    -30011.6263 Press    =      1126.7271 
-Volume   =     10936.2583 
----------------- Step    95000 ----- CPU =    488.4703 (sec) ----------------
-TotEng   =     -3316.2830 KinEng   =       647.3773 Temp     =       299.9747 
-PotEng   =     -3963.6603 E_bond   =         0.0782 E_angle  =         0.2415 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       691.9655 
-E_coul   =     25356.6643 E_long   =    -30012.6098 Press    =      -866.6858 
-Volume   =     10771.0504 
----------------- Step   100000 ----- CPU =    514.7015 (sec) ----------------
-TotEng   =     -3354.1269 KinEng   =       649.2122 Temp     =       300.8249 
-PotEng   =     -4003.3391 E_bond   =         0.2130 E_angle  =         0.4377 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       756.1083 
-E_coul   =     25253.3589 E_long   =    -30013.4570 Press    =      -173.1704 
-Volume   =     10926.2797 
-Loop time of 514.702 on 12 procs (12 MPI x 1 OpenMP) for 100000 steps with 1085 atoms
-
-Pair  time (%) = 343.208 (66.681)
-Bond  time (%) = 0.0763082 (0.0148257)
-Kspce time (%) = 83.1945 (16.1636)
-Neigh time (%) = 7.06672 (1.37298)
-Comm  time (%) = 31.3564 (6.09214)
-Outpt time (%) = 0.00136105 (0.000264435)
-Other time (%) = 49.798 (9.67511)
-
-Nlocal:    90.4167 ave 99 max 82 min
-Histogram: 1 2 1 2 0 1 0 3 1 1
-Nghost:    3963 ave 4019 max 3876 min
-Histogram: 1 0 1 1 1 1 2 1 2 2
-Neighs:    34547.3 ave 39833 max 30346 min
-Histogram: 2 2 1 1 1 1 0 2 1 1
-
-Total # of neighbors = 414568
-Ave neighs/atom = 382.09
-Ave special neighs/atom = 2.00922
-Neighbor list builds = 4077
-Dangerous builds = 1
-reset_timestep 0
-
-variable lambda equal ramp(0.0,1.0)
-variable q1 equal -0.24*v_lambda
-variable q2 equal  0.06*v_lambda
-
-fix ADAPT all adapt/fep 100000   pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_lambda   atom charge 1 v_q1   atom charge 2 v_q2   after yes
-
-fix PRINT all print 100000 "adapt  lambda = ${lambda}  q1 = ${q1}  q2 = ${q2}"
-
-variable dlambda equal 0.002
-variable dq1 equal -0.24*v_dlambda
-variable dq2 equal  0.06*v_dlambda
-
-compute FEP all fep ${TK}   pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda   atom charge 1 v_dq1   atom charge 2 v_dq2
-compute FEP all fep 300   pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda   atom charge 1 v_dq1   atom charge 2 v_dq2
-
-fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fdti01.lmp
-
-dump TRAJ all custom 20000 dump.lammpstrj id mol type element x y z ix iy iz
-dump_modify TRAJ element C H O H
-
-run 2000000
-PPPM initialization ...
-  extracting TIP4P info from pair style
-  G vector (1/distance) = 0.285792
-  grid = 15 15 15
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.0145065
-  estimated relative force accuracy = 4.3686e-05
-  using double precision FFTs
-  3d grid and FFT values/proc = 2352 450
-FEP settings ...
-  temperature = 300.000000
-  tail no
-  lj/cut/tip4p/long/soft lambda 1-2 3-4
-  1-1 charge
-  2-2 charge
-Memory usage per processor = 10.176 Mbytes
----------------- Step        0 ----- CPU =      0.0000 (sec) ----------------
-TotEng   =     -3354.1355 KinEng   =       649.2122 Temp     =       300.8249 
-PotEng   =     -4003.3477 E_bond   =         0.2130 E_angle  =         0.4377 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       756.1083 
-E_coul   =     26981.9184 E_long   =    -31742.0251 Press    =      -175.0626 
-Volume   =     10926.2797 
----------------- Step     5000 ----- CPU =     26.3791 (sec) ----------------
-TotEng   =     -3274.4027 KinEng   =       668.0055 Temp     =       309.5331 
-PotEng   =     -3942.4082 E_bond   =         0.2844 E_angle  =         0.3012 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       795.4877 
-E_coul   =     27004.3765 E_long   =    -31742.8580 Press    =      1618.7730 
-Volume   =     10775.6010 
----------------- Step    10000 ----- CPU =     52.6430 (sec) ----------------
-TotEng   =     -3240.8742 KinEng   =       672.2114 Temp     =       311.4820 
-PotEng   =     -3913.0856 E_bond   =         0.1548 E_angle  =         0.3503 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       675.3464 
-E_coul   =     27151.7319 E_long   =    -31740.6691 Press    =     -1264.0627 
-Volume   =     11085.2597 
----------------- Step    15000 ----- CPU =     78.7762 (sec) ----------------
-TotEng   =     -3269.0507 KinEng   =       661.2487 Temp     =       306.4023 
-PotEng   =     -3930.2994 E_bond   =         0.0474 E_angle  =         0.2318 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       700.1470 
-E_coul   =     27109.8761 E_long   =    -31740.6018 Press    =      -589.6198 
-Volume   =     10890.8828 
----------------- Step    20000 ----- CPU =    104.7771 (sec) ----------------
-TotEng   =     -3222.5717 KinEng   =       672.9085 Temp     =       311.8050 
-PotEng   =     -3895.4801 E_bond   =         0.3174 E_angle  =         0.1845 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       747.2911 
-E_coul   =     27094.2776 E_long   =    -31737.5508 Press    =       335.1715 
-Volume   =     10986.8165 
----------------- Step    25000 ----- CPU =    132.3085 (sec) ----------------
-TotEng   =     -3288.1060 KinEng   =       652.3942 Temp     =       302.2994 
-PotEng   =     -3940.5002 E_bond   =         0.2038 E_angle  =         0.2240 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       712.1389 
-E_coul   =     27086.3202 E_long   =    -31739.3871 Press    =      -435.9870 
-Volume   =     10964.6520 
----------------- Step    30000 ----- CPU =    160.0457 (sec) ----------------
-TotEng   =     -3241.7918 KinEng   =       698.7373 Temp     =       323.7733 
-PotEng   =     -3940.5291 E_bond   =         0.2844 E_angle  =         0.2886 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       692.3509 
-E_coul   =     27107.0925 E_long   =    -31740.5454 Press    =     -1013.2339 
-Volume   =     11097.4919 
----------------- Step    35000 ----- CPU =    187.0387 (sec) ----------------
-TotEng   =     -3296.7032 KinEng   =       666.7379 Temp     =       308.9458 
-PotEng   =     -3963.4411 E_bond   =         0.0248 E_angle  =         0.2104 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       717.4009 
-E_coul   =     27057.9453 E_long   =    -31739.0225 Press    =      -580.0299 
-Volume   =     10995.4736 
----------------- Step    40000 ----- CPU =    214.6419 (sec) ----------------
-TotEng   =     -3348.5316 KinEng   =       640.1439 Temp     =       296.6229 
-PotEng   =     -3988.6754 E_bond   =         0.0715 E_angle  =         0.2610 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       716.7186 
-E_coul   =     27033.1753 E_long   =    -31738.9018 Press    =      -845.9824 
-Volume   =     10946.6787 
----------------- Step    45000 ----- CPU =    242.4794 (sec) ----------------
-TotEng   =     -3297.8085 KinEng   =       642.0119 Temp     =       297.4885 
-PotEng   =     -3939.8204 E_bond   =         0.1883 E_angle  =         0.2044 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       726.8039 
-E_coul   =     27071.6818 E_long   =    -31738.6989 Press    =      -154.1167 
-Volume   =     10864.5016 
----------------- Step    50000 ----- CPU =    269.8871 (sec) ----------------
-TotEng   =     -3332.6602 KinEng   =       629.4811 Temp     =       291.6821 
-PotEng   =     -3962.1412 E_bond   =         0.1391 E_angle  =         0.2588 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       688.1374 
-E_coul   =     27086.4748 E_long   =    -31737.1513 Press    =      -778.4922 
-Volume   =     10744.6729 
----------------- Step    55000 ----- CPU =    296.9572 (sec) ----------------
-TotEng   =     -3252.8526 KinEng   =       679.1563 Temp     =       314.7001 
-PotEng   =     -3932.0089 E_bond   =         0.1489 E_angle  =         0.3303 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       715.3756 
-E_coul   =     27092.8194 E_long   =    -31740.6832 Press    =      -335.5218 
-Volume   =     10983.0605 
----------------- Step    60000 ----- CPU =    324.9859 (sec) ----------------
-TotEng   =     -3234.9298 KinEng   =       650.7508 Temp     =       301.5379 
-PotEng   =     -3885.6806 E_bond   =         0.0965 E_angle  =         0.2378 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       705.8633 
-E_coul   =     27147.7618 E_long   =    -31739.6400 Press    =      -840.0283 
-Volume   =     11225.5169 
----------------- Step    65000 ----- CPU =    352.4849 (sec) ----------------
-TotEng   =     -3311.7666 KinEng   =       635.5047 Temp     =       294.4733 
-PotEng   =     -3947.2712 E_bond   =         0.2729 E_angle  =         0.2357 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       703.7293 
-E_coul   =     27088.1233 E_long   =    -31739.6323 Press    =      -474.4893 
-Volume   =     10711.6775 
----------------- Step    70000 ----- CPU =    379.7260 (sec) ----------------
-TotEng   =     -3339.2783 KinEng   =       650.3108 Temp     =       301.3340 
-PotEng   =     -3989.5891 E_bond   =         0.1626 E_angle  =         0.1972 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       811.5463 
-E_coul   =     26939.3993 E_long   =    -31740.8945 Press    =      1023.0747 
-Volume   =     10968.1761 
----------------- Step    75000 ----- CPU =    407.2939 (sec) ----------------
-TotEng   =     -3298.9194 KinEng   =       633.4817 Temp     =       293.5359 
-PotEng   =     -3932.4011 E_bond   =         0.2073 E_angle  =         0.2929 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       789.5025 
-E_coul   =     27018.3269 E_long   =    -31740.7308 Press    =      1273.4652 
-Volume   =     10691.1454 
----------------- Step    80000 ----- CPU =    434.5326 (sec) ----------------
-TotEng   =     -3286.1381 KinEng   =       655.9883 Temp     =       303.9648 
-PotEng   =     -3942.1265 E_bond   =         0.0447 E_angle  =         0.2622 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       729.6523 
-E_coul   =     27067.5956 E_long   =    -31739.6814 Press    =       160.4889 
-Volume   =     10838.3147 
----------------- Step    85000 ----- CPU =    461.8819 (sec) ----------------
-TotEng   =     -3329.7933 KinEng   =       645.9873 Temp     =       299.3306 
-PotEng   =     -3975.7807 E_bond   =         0.0484 E_angle  =         0.3360 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       805.6665 
-E_coul   =     26959.5011 E_long   =    -31741.3327 Press    =       820.0367 
-Volume   =     10963.8154 
----------------- Step    90000 ----- CPU =    489.2181 (sec) ----------------
-TotEng   =     -3316.7842 KinEng   =       643.2612 Temp     =       298.0674 
-PotEng   =     -3960.0454 E_bond   =         0.1748 E_angle  =         0.4388 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       765.9728 
-E_coul   =     27012.9560 E_long   =    -31739.5877 Press    =       637.8442 
-Volume   =     10930.8451 
----------------- Step    95000 ----- CPU =    516.7583 (sec) ----------------
-TotEng   =     -3276.4085 KinEng   =       726.5019 Temp     =       336.6386 
-PotEng   =     -4002.9105 E_bond   =         0.2246 E_angle  =         0.2361 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       748.1381 
-E_coul   =     26989.7459 E_long   =    -31741.2551 Press    =       -60.5749 
-Volume   =     10950.1879 
-adapt  lambda = 0.05  q1 = -0.012  q2 = 0.003
----------------- Step   100000 ----- CPU =    544.2694 (sec) ----------------
-TotEng   =     -3232.0647 KinEng   =       674.6984 Temp     =       312.6345 
-PotEng   =     -3906.7631 E_bond   =         0.1183 E_angle  =         0.4053 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       709.1289 
-E_coul   =     27124.2335 E_long   =    -31740.6491 Press    =      -418.6039 
-Volume   =     11077.1292 
----------------- Step   105000 ----- CPU =    570.2307 (sec) ----------------
-TotEng   =     -3271.0465 KinEng   =       685.9773 Temp     =       317.8607 
-PotEng   =     -3957.0239 E_bond   =         0.1107 E_angle  =         0.2906 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       726.1334 
-E_coul   =     27058.7135 E_long   =    -31742.2720 Press    =       372.6259 
-Volume   =     10603.2133 
----------------- Step   110000 ----- CPU =    596.4686 (sec) ----------------
-TotEng   =     -3257.7451 KinEng   =       677.4050 Temp     =       313.8886 
-PotEng   =     -3935.1501 E_bond   =         0.1187 E_angle  =         0.4192 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       697.6469 
-E_coul   =     27107.1266 E_long   =    -31740.4615 Press    =     -1218.7222 
-Volume   =     11024.4653 
----------------- Step   115000 ----- CPU =    622.9122 (sec) ----------------
-TotEng   =     -3288.1356 KinEng   =       669.6165 Temp     =       310.2797 
-PotEng   =     -3957.7522 E_bond   =         0.2138 E_angle  =         0.4000 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       754.7579 
-E_coul   =     27028.1736 E_long   =    -31741.2975 Press    =       235.3398 
-Volume   =     11010.6784 
----------------- Step   120000 ----- CPU =    649.4067 (sec) ----------------
-TotEng   =     -3258.9732 KinEng   =       660.2068 Temp     =       305.9195 
-PotEng   =     -3919.1800 E_bond   =         0.1062 E_angle  =         0.3601 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       743.5112 
-E_coul   =     27074.3584 E_long   =    -31737.5159 Press    =       480.5022 
-Volume   =     10889.5093 
----------------- Step   125000 ----- CPU =    677.3623 (sec) ----------------
-TotEng   =     -3262.3583 KinEng   =       630.4687 Temp     =       292.1397 
-PotEng   =     -3892.8270 E_bond   =         0.0608 E_angle  =         0.3174 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       730.5858 
-E_coul   =     27117.0328 E_long   =    -31740.8239 Press    =       510.3724 
-Volume   =     10733.5975 
----------------- Step   130000 ----- CPU =    704.9231 (sec) ----------------
-TotEng   =     -3340.3648 KinEng   =       676.5854 Temp     =       313.5088 
-PotEng   =     -4016.9501 E_bond   =         0.1012 E_angle  =         0.4369 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       736.9238 
-E_coul   =     26984.2239 E_long   =    -31738.6359 Press    =      -208.1264 
-Volume   =     10713.1285 
----------------- Step   135000 ----- CPU =    732.3628 (sec) ----------------
-TotEng   =     -3278.1990 KinEng   =       658.0909 Temp     =       304.9391 
-PotEng   =     -3936.2899 E_bond   =         0.0994 E_angle  =         0.2636 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       739.9063 
-E_coul   =     27064.0632 E_long   =    -31740.6224 Press    =       355.0999 
-Volume   =     10827.9290 
----------------- Step   140000 ----- CPU =    760.3243 (sec) ----------------
-TotEng   =     -3327.5736 KinEng   =       614.6640 Temp     =       284.8163 
-PotEng   =     -3942.2376 E_bond   =         0.2048 E_angle  =         0.2663 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       725.5283 
-E_coul   =     27070.5603 E_long   =    -31738.7974 Press    =      -143.3064 
-Volume   =     10945.5970 
----------------- Step   145000 ----- CPU =    787.8201 (sec) ----------------
-TotEng   =     -3316.3154 KinEng   =       641.7423 Temp     =       297.3636 
-PotEng   =     -3958.0577 E_bond   =         0.1033 E_angle  =         0.2776 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       760.6203 
-E_coul   =     27022.1930 E_long   =    -31741.2518 Press    =       660.9285 
-Volume   =     10793.1705 
----------------- Step   150000 ----- CPU =    815.4156 (sec) ----------------
-TotEng   =     -3221.0827 KinEng   =       669.6278 Temp     =       310.2849 
-PotEng   =     -3890.7105 E_bond   =         0.1552 E_angle  =         0.3669 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       727.0006 
-E_coul   =     27120.4012 E_long   =    -31738.6344 Press    =       506.9948 
-Volume   =     10748.6804 
----------------- Step   155000 ----- CPU =    843.5272 (sec) ----------------
-TotEng   =     -3269.2863 KinEng   =       643.3179 Temp     =       298.0937 
-PotEng   =     -3912.6042 E_bond   =         0.0647 E_angle  =         0.2916 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       707.6693 
-E_coul   =     27120.2866 E_long   =    -31740.9163 Press    =      -521.4009 
-Volume   =     11035.0934 
----------------- Step   160000 ----- CPU =    871.1079 (sec) ----------------
-TotEng   =     -3350.5393 KinEng   =       619.7820 Temp     =       287.1879 
-PotEng   =     -3970.3213 E_bond   =         0.2014 E_angle  =         0.3665 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       791.1771 
-E_coul   =     26978.7248 E_long   =    -31740.7910 Press    =       810.1786 
-Volume   =     10914.7769 
----------------- Step   165000 ----- CPU =    898.7544 (sec) ----------------
-TotEng   =     -3291.1925 KinEng   =       646.3535 Temp     =       299.5003 
-PotEng   =     -3937.5459 E_bond   =         0.0992 E_angle  =         0.3285 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       724.4870 
-E_coul   =     27076.9629 E_long   =    -31739.4234 Press    =      -274.0108 
-Volume   =     11033.3167 
----------------- Step   170000 ----- CPU =    926.9214 (sec) ----------------
-TotEng   =     -3288.5245 KinEng   =       661.6218 Temp     =       306.5752 
-PotEng   =     -3950.1463 E_bond   =         0.1839 E_angle  =         0.2734 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       714.8217 
-E_coul   =     27073.8429 E_long   =    -31739.2683 Press    =      -738.2523 
-Volume   =     11062.8618 
----------------- Step   175000 ----- CPU =    954.2292 (sec) ----------------
-TotEng   =     -3259.9029 KinEng   =       650.7282 Temp     =       301.5274 
-PotEng   =     -3910.6310 E_bond   =         0.0261 E_angle  =         0.2969 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       704.0810 
-E_coul   =     27126.6395 E_long   =    -31741.6745 Press    =      -527.1596 
-Volume   =     10917.9530 
----------------- Step   180000 ----- CPU =    981.8102 (sec) ----------------
-TotEng   =     -3271.5032 KinEng   =       651.0992 Temp     =       301.6993 
-PotEng   =     -3922.6024 E_bond   =         0.0868 E_angle  =         0.4716 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       755.7380 
-E_coul   =     27059.0693 E_long   =    -31737.9680 Press    =       710.2359 
-Volume   =     10897.7368 
----------------- Step   185000 ----- CPU =   1009.3501 (sec) ----------------
-TotEng   =     -3291.5730 KinEng   =       657.0854 Temp     =       304.4731 
-PotEng   =     -3948.6583 E_bond   =         0.1198 E_angle  =         0.3491 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       753.9531 
-E_coul   =     27038.2201 E_long   =    -31741.3005 Press    =       316.7792 
-Volume   =     10924.0849 
----------------- Step   190000 ----- CPU =   1036.4516 (sec) ----------------
-TotEng   =     -3295.0438 KinEng   =       686.9260 Temp     =       318.3003 
-PotEng   =     -3981.9697 E_bond   =         0.0848 E_angle  =         0.4055 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       754.0901 
-E_coul   =     27005.7735 E_long   =    -31742.3237 Press    =       227.2155 
-Volume   =     10982.8467 
----------------- Step   195000 ----- CPU =   1064.0185 (sec) ----------------
-TotEng   =     -3358.0564 KinEng   =       657.4345 Temp     =       304.6349 
-PotEng   =     -4015.4909 E_bond   =         0.1803 E_angle  =         0.4141 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       782.4799 
-E_coul   =     26946.2251 E_long   =    -31744.7903 Press    =       470.8228 
-Volume   =     10725.2612 
-adapt  lambda = 0.1  q1 = -0.024  q2 = 0.006
----------------- Step   200000 ----- CPU =   1091.7280 (sec) ----------------
-TotEng   =     -3259.8078 KinEng   =       671.1486 Temp     =       310.9896 
-PotEng   =     -3930.9563 E_bond   =         0.1388 E_angle  =         0.2966 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       759.2348 
-E_coul   =     27050.5360 E_long   =    -31741.1626 Press    =       469.5988 
-Volume   =     10872.4819 
----------------- Step   205000 ----- CPU =   1117.3343 (sec) ----------------
-TotEng   =     -3243.1723 KinEng   =       638.3577 Temp     =       295.7953 
-PotEng   =     -3881.5300 E_bond   =         0.2700 E_angle  =         0.2726 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       740.6232 
-E_coul   =     27113.7001 E_long   =    -31736.3959 Press    =       794.9127 
-Volume   =     11008.1431 
----------------- Step   210000 ----- CPU =   1143.9131 (sec) ----------------
-TotEng   =     -3329.5946 KinEng   =       633.3521 Temp     =       293.4758 
-PotEng   =     -3962.9466 E_bond   =         0.0481 E_angle  =         0.3438 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       744.4640 
-E_coul   =     27032.2782 E_long   =    -31740.0807 Press    =         4.2988 
-Volume   =     10739.8364 
----------------- Step   215000 ----- CPU =   1169.9844 (sec) ----------------
-TotEng   =     -3337.1625 KinEng   =       607.2867 Temp     =       281.3979 
-PotEng   =     -3944.4492 E_bond   =         0.1903 E_angle  =         0.3128 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       737.8473 
-E_coul   =     27055.8530 E_long   =    -31738.6525 Press    =      -394.6548 
-Volume   =     10993.8313 
----------------- Step   220000 ----- CPU =   1196.2819 (sec) ----------------
-TotEng   =     -3209.5853 KinEng   =       682.3633 Temp     =       316.1861 
-PotEng   =     -3891.9486 E_bond   =         0.2832 E_angle  =         0.3205 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       723.9607 
-E_coul   =     27123.2097 E_long   =    -31739.7228 Press    =       -22.2628 
-Volume   =     11102.3507 
----------------- Step   225000 ----- CPU =   1224.5388 (sec) ----------------
-TotEng   =     -3322.7594 KinEng   =       625.1802 Temp     =       289.6892 
-PotEng   =     -3947.9396 E_bond   =         0.1025 E_angle  =         0.2564 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       709.5009 
-E_coul   =     27082.2636 E_long   =    -31740.0630 Press    =      -765.9517 
-Volume   =     10884.0273 
----------------- Step   230000 ----- CPU =   1252.4078 (sec) ----------------
-TotEng   =     -3322.9409 KinEng   =       639.7420 Temp     =       296.4367 
-PotEng   =     -3962.6829 E_bond   =         0.0452 E_angle  =         0.2021 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       745.1518 
-E_coul   =     27032.2382 E_long   =    -31740.3202 Press    =       163.1334 
-Volume   =     10798.7402 
----------------- Step   235000 ----- CPU =   1279.5479 (sec) ----------------
-TotEng   =     -3321.0249 KinEng   =       625.8561 Temp     =       290.0024 
-PotEng   =     -3946.8810 E_bond   =         0.1427 E_angle  =         0.3780 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       808.2083 
-E_coul   =     26984.0555 E_long   =    -31739.6656 Press    =      1818.7719 
-Volume   =     10666.8589 
----------------- Step   240000 ----- CPU =   1306.9785 (sec) ----------------
-TotEng   =     -3265.7813 KinEng   =       668.0412 Temp     =       309.5497 
-PotEng   =     -3933.8225 E_bond   =         0.0348 E_angle  =         0.2148 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       698.0224 
-E_coul   =     27107.0247 E_long   =    -31739.1192 Press    =      -848.6245 
-Volume   =     11094.4949 
----------------- Step   245000 ----- CPU =   1333.9870 (sec) ----------------
-TotEng   =     -3282.6345 KinEng   =       670.7078 Temp     =       310.7853 
-PotEng   =     -3953.3423 E_bond   =         0.1940 E_angle  =         0.2369 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       742.1046 
-E_coul   =     27044.8698 E_long   =    -31740.7475 Press    =      -317.3824 
-Volume   =     11326.6787 
----------------- Step   250000 ----- CPU =   1360.9628 (sec) ----------------
-TotEng   =     -3316.1093 KinEng   =       657.5416 Temp     =       304.6845 
-PotEng   =     -3973.6509 E_bond   =         0.2556 E_angle  =         0.3935 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       797.7909 
-E_coul   =     26968.5269 E_long   =    -31740.6179 Press    =       802.2799 
-Volume   =     10957.9765 
----------------- Step   255000 ----- CPU =   1388.6379 (sec) ----------------
-TotEng   =     -3281.7676 KinEng   =       650.1381 Temp     =       301.2540 
-PotEng   =     -3931.9057 E_bond   =         0.0493 E_angle  =         0.3249 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       721.8295 
-E_coul   =     27083.0156 E_long   =    -31737.1250 Press    =      -214.8820 
-Volume   =     10835.9841 
----------------- Step   260000 ----- CPU =   1416.0983 (sec) ----------------
-TotEng   =     -3365.1211 KinEng   =       645.3931 Temp     =       299.0552 
-PotEng   =     -4010.5142 E_bond   =         0.1040 E_angle  =         0.2522 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       774.4379 
-E_coul   =     26956.4772 E_long   =    -31741.7854 Press    =       480.1212 
-Volume   =     10793.0260 
----------------- Step   265000 ----- CPU =   1443.3589 (sec) ----------------
-TotEng   =     -3309.8989 KinEng   =       642.7390 Temp     =       297.8254 
-PotEng   =     -3952.6379 E_bond   =         0.0508 E_angle  =         0.3651 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       767.9661 
-E_coul   =     27019.8943 E_long   =    -31740.9143 Press    =       528.2783 
-Volume   =     10919.3245 
----------------- Step   270000 ----- CPU =   1471.0929 (sec) ----------------
-TotEng   =     -3319.9717 KinEng   =       642.9644 Temp     =       297.9299 
-PotEng   =     -3962.9361 E_bond   =         0.1407 E_angle  =         0.3790 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       721.5787 
-E_coul   =     27057.7499 E_long   =    -31742.7843 Press    =      -273.3351 
-Volume   =     10706.3206 
----------------- Step   275000 ----- CPU =   1498.3800 (sec) ----------------
-TotEng   =     -3285.7709 KinEng   =       643.6188 Temp     =       298.2331 
-PotEng   =     -3929.3897 E_bond   =         0.1521 E_angle  =         0.1905 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       722.9129 
-E_coul   =     27085.2585 E_long   =    -31737.9037 Press    =      -384.4737 
-Volume   =     11115.2541 
----------------- Step   280000 ----- CPU =   1527.3275 (sec) ----------------
-TotEng   =     -3320.9437 KinEng   =       630.9156 Temp     =       292.3468 
-PotEng   =     -3951.8593 E_bond   =         0.1274 E_angle  =         0.2147 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       714.8672 
-E_coul   =     27074.7043 E_long   =    -31741.7729 Press    =      -586.5015 
-Volume   =     10992.3849 
----------------- Step   285000 ----- CPU =   1555.5288 (sec) ----------------
-TotEng   =     -3350.4514 KinEng   =       628.4556 Temp     =       291.2069 
-PotEng   =     -3978.9070 E_bond   =         0.2041 E_angle  =         0.3220 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       740.3939 
-E_coul   =     27020.0731 E_long   =    -31739.9001 Press    =      -184.4614 
-Volume   =     10849.9147 
----------------- Step   290000 ----- CPU =   1583.0711 (sec) ----------------
-TotEng   =     -3324.7675 KinEng   =       641.7161 Temp     =       297.3515 
-PotEng   =     -3966.4837 E_bond   =         0.1008 E_angle  =         0.4234 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       711.6110 
-E_coul   =     27063.5042 E_long   =    -31742.1230 Press    =      -592.8497 
-Volume   =     10842.4372 
----------------- Step   295000 ----- CPU =   1610.4535 (sec) ----------------
-TotEng   =     -3343.6718 KinEng   =       636.2258 Temp     =       294.8074 
-PotEng   =     -3979.8976 E_bond   =         0.0771 E_angle  =         0.2271 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       735.3694 
-E_coul   =     27024.4263 E_long   =    -31739.9975 Press    =      -406.2132 
-Volume   =     10974.6736 
-adapt  lambda = 0.15  q1 = -0.036  q2 = 0.009
----------------- Step   300000 ----- CPU =   1638.3840 (sec) ----------------
-TotEng   =     -3346.4172 KinEng   =       604.2284 Temp     =       279.9808 
-PotEng   =     -3950.6455 E_bond   =         0.2265 E_angle  =         0.3702 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       711.0266 
-E_coul   =     27078.2249 E_long   =    -31740.4938 Press    =      -857.7605 
-Volume   =     11117.5459 
----------------- Step   305000 ----- CPU =   1663.9807 (sec) ----------------
-TotEng   =     -3306.6144 KinEng   =       683.8854 Temp     =       316.8914 
-PotEng   =     -3990.4999 E_bond   =         0.1650 E_angle  =         0.2876 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       741.7151 
-E_coul   =     27007.9072 E_long   =    -31740.5747 Press    =      -288.3131 
-Volume   =     11011.4628 
----------------- Step   310000 ----- CPU =   1690.3405 (sec) ----------------
-TotEng   =     -3355.0605 KinEng   =       629.8822 Temp     =       291.8680 
-PotEng   =     -3984.9427 E_bond   =         0.1801 E_angle  =         0.2669 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       736.7797 
-E_coul   =     27016.5981 E_long   =    -31738.7675 Press    =      -108.3070 
-Volume   =     10730.8784 
----------------- Step   315000 ----- CPU =   1716.2247 (sec) ----------------
-TotEng   =     -3300.4546 KinEng   =       659.2538 Temp     =       305.4779 
-PotEng   =     -3959.7085 E_bond   =         0.0132 E_angle  =         0.4336 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       768.1981 
-E_coul   =     27011.9363 E_long   =    -31740.2896 Press    =       489.3681 
-Volume   =     10894.1738 
----------------- Step   320000 ----- CPU =   1742.2695 (sec) ----------------
-TotEng   =     -3316.2796 KinEng   =       628.9496 Temp     =       291.4358 
-PotEng   =     -3945.2292 E_bond   =         0.1337 E_angle  =         0.4875 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       768.1000 
-E_coul   =     27025.0086 E_long   =    -31738.9590 Press    =       322.6977 
-Volume   =     10943.4271 
----------------- Step   325000 ----- CPU =   1769.8540 (sec) ----------------
-TotEng   =     -3262.5305 KinEng   =       657.8219 Temp     =       304.8144 
-PotEng   =     -3920.3523 E_bond   =         0.2952 E_angle  =         0.2663 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       751.5582 
-E_coul   =     27066.1767 E_long   =    -31738.6487 Press    =        96.2963 
-Volume   =     11196.8959 
----------------- Step   330000 ----- CPU =   1797.4865 (sec) ----------------
-TotEng   =     -3278.8694 KinEng   =       677.5818 Temp     =       313.9705 
-PotEng   =     -3956.4512 E_bond   =         0.1589 E_angle  =         0.3316 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       784.0507 
-E_coul   =     26997.7398 E_long   =    -31738.7321 Press    =       911.1279 
-Volume   =     10908.3457 
----------------- Step   335000 ----- CPU =   1825.6082 (sec) ----------------
-TotEng   =     -3314.3444 KinEng   =       628.2781 Temp     =       291.1247 
-PotEng   =     -3942.6225 E_bond   =         0.0631 E_angle  =         0.3994 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       742.4207 
-E_coul   =     27057.9059 E_long   =    -31743.4117 Press    =      -263.2359 
-Volume   =     11042.8887 
----------------- Step   340000 ----- CPU =   1853.3771 (sec) ----------------
-TotEng   =     -3341.2686 KinEng   =       626.1831 Temp     =       290.1539 
-PotEng   =     -3967.4516 E_bond   =         0.2483 E_angle  =         0.3132 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       746.9000 
-E_coul   =     27024.4735 E_long   =    -31739.3868 Press    =      -116.5567 
-Volume   =     10915.3251 
----------------- Step   345000 ----- CPU =   1881.4853 (sec) ----------------
-TotEng   =     -3271.3385 KinEng   =       654.9594 Temp     =       303.4880 
-PotEng   =     -3926.2978 E_bond   =         0.0212 E_angle  =         0.3413 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       671.1695 
-E_coul   =     27142.3697 E_long   =    -31740.1995 Press    =     -1354.9880 
-Volume   =     10996.1150 
----------------- Step   350000 ----- CPU =   1909.2564 (sec) ----------------
-TotEng   =     -3278.0230 KinEng   =       656.2163 Temp     =       304.0704 
-PotEng   =     -3934.2393 E_bond   =         0.1576 E_angle  =         0.2989 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       683.2106 
-E_coul   =     27123.7947 E_long   =    -31741.7012 Press    =     -1002.0608 
-Volume   =     10937.1323 
----------------- Step   355000 ----- CPU =   1936.8719 (sec) ----------------
-TotEng   =     -3237.8586 KinEng   =       630.3777 Temp     =       292.0976 
-PotEng   =     -3868.2363 E_bond   =         0.1303 E_angle  =         0.3001 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       731.7532 
-E_coul   =     27137.4075 E_long   =    -31737.8274 Press    =       367.0159 
-Volume   =     10894.7368 
----------------- Step   360000 ----- CPU =   1964.4805 (sec) ----------------
-TotEng   =     -3334.2474 KinEng   =       642.3372 Temp     =       297.6392 
-PotEng   =     -3976.5846 E_bond   =         0.1377 E_angle  =         0.2443 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       781.2302 
-E_coul   =     26982.4262 E_long   =    -31740.6230 Press    =       305.1597 
-Volume   =     11145.9167 
----------------- Step   365000 ----- CPU =   1992.0386 (sec) ----------------
-TotEng   =     -3351.4525 KinEng   =       657.7541 Temp     =       304.7830 
-PotEng   =     -4009.2066 E_bond   =         0.0455 E_angle  =         0.3368 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       723.9291 
-E_coul   =     27006.9191 E_long   =    -31740.4371 Press    =     -1085.0977 
-Volume   =     11048.7430 
----------------- Step   370000 ----- CPU =   2019.3598 (sec) ----------------
-TotEng   =     -3331.1216 KinEng   =       606.4029 Temp     =       280.9884 
-PotEng   =     -3937.5245 E_bond   =         0.1426 E_angle  =         0.2678 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       791.7706 
-E_coul   =     27011.4547 E_long   =    -31741.1601 Press    =      1325.2749 
-Volume   =     10813.7254 
----------------- Step   375000 ----- CPU =   2047.0821 (sec) ----------------
-TotEng   =     -3277.9347 KinEng   =       653.2190 Temp     =       302.6815 
-PotEng   =     -3931.1536 E_bond   =         0.0342 E_angle  =         0.3047 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       767.8455 
-E_coul   =     27039.9496 E_long   =    -31739.2876 Press    =       588.5470 
-Volume   =     10941.7866 
----------------- Step   380000 ----- CPU =   2074.3467 (sec) ----------------
-TotEng   =     -3358.8214 KinEng   =       651.4027 Temp     =       301.8399 
-PotEng   =     -4010.2241 E_bond   =         0.0427 E_angle  =         0.2368 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       790.8547 
-E_coul   =     26938.6302 E_long   =    -31739.9885 Press    =       418.6011 
-Volume   =     10855.7961 
----------------- Step   385000 ----- CPU =   2102.0375 (sec) ----------------
-TotEng   =     -3320.1212 KinEng   =       658.0814 Temp     =       304.9346 
-PotEng   =     -3978.2025 E_bond   =         0.2184 E_angle  =         0.2858 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       793.9894 
-E_coul   =     26969.5538 E_long   =    -31742.2499 Press    =      1419.7230 
-Volume   =     10605.2445 
----------------- Step   390000 ----- CPU =   2130.5698 (sec) ----------------
-TotEng   =     -3294.3937 KinEng   =       640.0008 Temp     =       296.5566 
-PotEng   =     -3934.3946 E_bond   =         0.0548 E_angle  =         0.3586 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       725.7041 
-E_coul   =     27080.7725 E_long   =    -31741.2845 Press    =      -130.3175 
-Volume   =     10901.2631 
----------------- Step   395000 ----- CPU =   2158.4121 (sec) ----------------
-TotEng   =     -3300.9249 KinEng   =       664.7617 Temp     =       308.0301 
-PotEng   =     -3965.6866 E_bond   =         0.0624 E_angle  =         0.3417 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       782.5935 
-E_coul   =     26990.6611 E_long   =    -31739.3452 Press    =       298.1054 
-Volume   =     11121.3347 
-adapt  lambda = 0.2  q1 = -0.048  q2 = 0.012
----------------- Step   400000 ----- CPU =   2186.0840 (sec) ----------------
-TotEng   =     -3246.1250 KinEng   =       682.1667 Temp     =       316.0950 
-PotEng   =     -3928.2917 E_bond   =         0.2894 E_angle  =         0.3549 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       750.2351 
-E_coul   =     27060.3829 E_long   =    -31739.5540 Press    =       311.1713 
-Volume   =     10882.8690 
----------------- Step   405000 ----- CPU =   2212.1615 (sec) ----------------
-TotEng   =     -3255.6859 KinEng   =       651.3060 Temp     =       301.7951 
-PotEng   =     -3906.9919 E_bond   =         0.1652 E_angle  =         0.3982 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       781.4023 
-E_coul   =     27050.8639 E_long   =    -31739.8215 Press    =       958.5765 
-Volume   =     11039.6630 
----------------- Step   410000 ----- CPU =   2238.8440 (sec) ----------------
-TotEng   =     -3333.4300 KinEng   =       625.7145 Temp     =       289.9368 
-PotEng   =     -3959.1445 E_bond   =         0.1042 E_angle  =         0.2586 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       704.2227 
-E_coul   =     27076.7567 E_long   =    -31740.4868 Press    =      -531.7564 
-Volume   =     10773.4398 
----------------- Step   415000 ----- CPU =   2264.7842 (sec) ----------------
-TotEng   =     -3337.8094 KinEng   =       643.4172 Temp     =       298.1397 
-PotEng   =     -3981.2267 E_bond   =         0.1246 E_angle  =         0.3721 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       696.6386 
-E_coul   =     27063.9476 E_long   =    -31742.3095 Press    =     -1122.7095 
-Volume   =     10947.8136 
----------------- Step   420000 ----- CPU =   2290.9691 (sec) ----------------
-TotEng   =     -3298.8651 KinEng   =       644.2710 Temp     =       298.5353 
-PotEng   =     -3943.1361 E_bond   =         0.2269 E_angle  =         0.2278 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       705.7575 
-E_coul   =     27091.8826 E_long   =    -31741.2309 Press    =      -359.5946 
-Volume   =     10775.3738 
----------------- Step   425000 ----- CPU =   2318.8070 (sec) ----------------
-TotEng   =     -3310.7214 KinEng   =       647.3880 Temp     =       299.9796 
-PotEng   =     -3958.1094 E_bond   =         0.1677 E_angle  =         0.2602 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       761.4366 
-E_coul   =     27020.6692 E_long   =    -31740.6431 Press    =       105.4930 
-Volume   =     11047.6084 
----------------- Step   430000 ----- CPU =   2346.2241 (sec) ----------------
-TotEng   =     -3241.6630 KinEng   =       704.5363 Temp     =       326.4604 
-PotEng   =     -3946.1993 E_bond   =         0.1414 E_angle  =         0.2102 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       811.3649 
-E_coul   =     26983.1837 E_long   =    -31741.0997 Press    =      1637.3387 
-Volume   =     10800.2837 
----------------- Step   435000 ----- CPU =   2373.3576 (sec) ----------------
-TotEng   =     -3285.1563 KinEng   =       657.9236 Temp     =       304.8615 
-PotEng   =     -3943.0799 E_bond   =         0.2125 E_angle  =         0.4217 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       771.3600 
-E_coul   =     27025.2515 E_long   =    -31740.3256 Press    =       577.8952 
-Volume   =     11098.7038 
----------------- Step   440000 ----- CPU =   2401.4026 (sec) ----------------
-TotEng   =     -3275.9913 KinEng   =       679.4551 Temp     =       314.8386 
-PotEng   =     -3955.4464 E_bond   =         0.0930 E_angle  =         0.2239 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       729.1163 
-E_coul   =     27056.7793 E_long   =    -31741.6589 Press    =       149.4224 
-Volume   =     10861.7130 
----------------- Step   445000 ----- CPU =   2429.6228 (sec) ----------------
-TotEng   =     -3256.1227 KinEng   =       678.4560 Temp     =       314.3756 
-PotEng   =     -3934.5787 E_bond   =         0.2014 E_angle  =         0.2712 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       729.6289 
-E_coul   =     27077.1505 E_long   =    -31741.8306 Press    =      -205.1733 
-Volume   =     11052.3050 
----------------- Step   450000 ----- CPU =   2457.1811 (sec) ----------------
-TotEng   =     -3316.2516 KinEng   =       669.9983 Temp     =       310.4565 
-PotEng   =     -3986.2499 E_bond   =         0.1355 E_angle  =         0.3383 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       819.6083 
-E_coul   =     26935.5900 E_long   =    -31741.9220 Press    =       836.9027 
-Volume   =     11220.3642 
----------------- Step   455000 ----- CPU =   2484.6847 (sec) ----------------
-TotEng   =     -3275.4053 KinEng   =       652.4070 Temp     =       302.3053 
-PotEng   =     -3927.8123 E_bond   =         0.0731 E_angle  =         0.2444 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       734.8453 
-E_coul   =     27076.3145 E_long   =    -31739.2897 Press    =      -279.5371 
-Volume   =     11147.9552 
----------------- Step   460000 ----- CPU =   2512.7932 (sec) ----------------
-TotEng   =     -3254.0011 KinEng   =       652.2493 Temp     =       302.2322 
-PotEng   =     -3906.2504 E_bond   =         0.1548 E_angle  =         0.2420 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       719.1096 
-E_coul   =     27117.5314 E_long   =    -31743.2883 Press    =       233.5202 
-Volume   =     10753.5280 
----------------- Step   465000 ----- CPU =   2540.7132 (sec) ----------------
-TotEng   =     -3333.8684 KinEng   =       624.0063 Temp     =       289.1453 
-PotEng   =     -3957.8747 E_bond   =         0.2285 E_angle  =         0.2550 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       782.4699 
-E_coul   =     26998.6818 E_long   =    -31739.5099 Press    =       359.1056 
-Volume   =     11095.6582 
----------------- Step   470000 ----- CPU =   2567.8787 (sec) ----------------
-TotEng   =     -3282.2662 KinEng   =       652.9442 Temp     =       302.5542 
-PotEng   =     -3935.2104 E_bond   =         0.0489 E_angle  =         0.2830 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       749.8804 
-E_coul   =     27055.1197 E_long   =    -31740.5425 Press    =       -66.0841 
-Volume   =     11088.5194 
----------------- Step   475000 ----- CPU =   2595.3096 (sec) ----------------
-TotEng   =     -3343.5231 KinEng   =       625.3249 Temp     =       289.7563 
-PotEng   =     -3968.8480 E_bond   =         0.2169 E_angle  =         0.2911 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       775.1363 
-E_coul   =     26999.9287 E_long   =    -31744.4211 Press    =        22.6295 
-Volume   =     11207.3212 
----------------- Step   480000 ----- CPU =   2622.1596 (sec) ----------------
-TotEng   =     -3305.3895 KinEng   =       634.2649 Temp     =       293.8988 
-PotEng   =     -3939.6544 E_bond   =         0.0955 E_angle  =         0.2574 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       712.4612 
-E_coul   =     27086.7731 E_long   =    -31739.2416 Press    =      -704.7357 
-Volume   =     11033.8691 
----------------- Step   485000 ----- CPU =   2649.7051 (sec) ----------------
-TotEng   =     -3337.4157 KinEng   =       614.3891 Temp     =       284.6890 
-PotEng   =     -3951.8048 E_bond   =         0.1262 E_angle  =         0.3185 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       728.7951 
-E_coul   =     27061.1080 E_long   =    -31742.1526 Press    =      -281.0841 
-Volume   =     10937.7972 
----------------- Step   490000 ----- CPU =   2677.2910 (sec) ----------------
-TotEng   =     -3276.3264 KinEng   =       653.6708 Temp     =       302.8909 
-PotEng   =     -3929.9972 E_bond   =         0.1814 E_angle  =         0.2409 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       715.3011 
-E_coul   =     27097.3704 E_long   =    -31743.0911 Press    =         8.9357 
-Volume   =     10696.6893 
----------------- Step   495000 ----- CPU =   2705.5092 (sec) ----------------
-TotEng   =     -3303.2274 KinEng   =       630.9277 Temp     =       292.3525 
-PotEng   =     -3934.1551 E_bond   =         0.0088 E_angle  =         0.3092 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       789.4176 
-E_coul   =     27014.5896 E_long   =    -31738.4803 Press    =      1432.1546 
-Volume   =     10624.1053 
-adapt  lambda = 0.25  q1 = -0.06  q2 = 0.015
----------------- Step   500000 ----- CPU =   2733.9663 (sec) ----------------
-TotEng   =     -3302.3359 KinEng   =       609.8652 Temp     =       282.5927 
-PotEng   =     -3912.2011 E_bond   =         0.0834 E_angle  =         0.3288 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       730.9077 
-E_coul   =     27097.6372 E_long   =    -31741.1582 Press    =       185.0150 
-Volume   =     10840.8965 
----------------- Step   505000 ----- CPU =   2760.1219 (sec) ----------------
-TotEng   =     -3326.5196 KinEng   =       643.4213 Temp     =       298.1416 
-PotEng   =     -3969.9409 E_bond   =         0.2049 E_angle  =         0.3368 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       758.2512 
-E_coul   =     27011.6575 E_long   =    -31740.3912 Press    =        80.7566 
-Volume   =     10914.4811 
----------------- Step   510000 ----- CPU =   2786.2778 (sec) ----------------
-TotEng   =     -3354.9712 KinEng   =       639.5902 Temp     =       296.3664 
-PotEng   =     -3994.5614 E_bond   =         0.0503 E_angle  =         0.4010 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       776.6296 
-E_coul   =     26968.4079 E_long   =    -31740.0503 Press    =       435.6683 
-Volume   =     10808.9745 
----------------- Step   515000 ----- CPU =   2812.1833 (sec) ----------------
-TotEng   =     -3263.8527 KinEng   =       649.2647 Temp     =       300.8492 
-PotEng   =     -3913.1174 E_bond   =         0.0633 E_angle  =         0.2439 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       778.8767 
-E_coul   =     27047.3888 E_long   =    -31739.6902 Press    =      1071.9563 
-Volume   =     10914.7399 
----------------- Step   520000 ----- CPU =   2838.4814 (sec) ----------------
-TotEng   =     -3281.3676 KinEng   =       672.9184 Temp     =       311.8096 
-PotEng   =     -3954.2860 E_bond   =         0.1588 E_angle  =         0.3336 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       726.3171 
-E_coul   =     27058.4381 E_long   =    -31739.5335 Press    =      -214.7297 
-Volume   =     11024.5882 
----------------- Step   525000 ----- CPU =   2866.1842 (sec) ----------------
-TotEng   =     -3287.2352 KinEng   =       644.9934 Temp     =       298.8700 
-PotEng   =     -3932.2286 E_bond   =         0.1283 E_angle  =         0.3941 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       700.0770 
-E_coul   =     27105.8617 E_long   =    -31738.6898 Press    =      -579.9692 
-Volume   =     10889.7399 
----------------- Step   530000 ----- CPU =   2893.7394 (sec) ----------------
-TotEng   =     -3270.9396 KinEng   =       666.6610 Temp     =       308.9102 
-PotEng   =     -3937.6006 E_bond   =         0.2370 E_angle  =         0.2332 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       765.1296 
-E_coul   =     27037.3319 E_long   =    -31740.5323 Press    =       495.5979 
-Volume   =     10892.2231 
----------------- Step   535000 ----- CPU =   2921.8007 (sec) ----------------
-TotEng   =     -3315.5879 KinEng   =       656.1728 Temp     =       304.0503 
-PotEng   =     -3971.7607 E_bond   =         0.1777 E_angle  =         0.4401 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       721.0986 
-E_coul   =     27045.5709 E_long   =    -31739.0480 Press    =      -802.2437 
-Volume   =     11052.0047 
----------------- Step   540000 ----- CPU =   2950.2435 (sec) ----------------
-TotEng   =     -3285.2735 KinEng   =       654.6985 Temp     =       303.3671 
-PotEng   =     -3939.9720 E_bond   =         0.0363 E_angle  =         0.6274 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       688.2023 
-E_coul   =     27112.0685 E_long   =    -31740.9065 Press    =     -1042.6971 
-Volume   =     10902.6024 
----------------- Step   545000 ----- CPU =   2977.7864 (sec) ----------------
-TotEng   =     -3226.8514 KinEng   =       662.4631 Temp     =       306.9650 
-PotEng   =     -3889.3145 E_bond   =         0.1335 E_angle  =         0.7144 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       722.0018 
-E_coul   =     27126.5782 E_long   =    -31738.7425 Press    =       -11.3808 
-Volume   =     11088.2367 
----------------- Step   550000 ----- CPU =   3005.3392 (sec) ----------------
-TotEng   =     -3318.9163 KinEng   =       613.4377 Temp     =       284.2481 
-PotEng   =     -3932.3540 E_bond   =         0.1241 E_angle  =         0.6778 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       745.2214 
-E_coul   =     27061.0445 E_long   =    -31739.4217 Press    =      -516.8423 
-Volume   =     11330.3045 
----------------- Step   555000 ----- CPU =   3033.4312 (sec) ----------------
-TotEng   =     -3268.6288 KinEng   =       664.6707 Temp     =       307.9879 
-PotEng   =     -3933.2995 E_bond   =         0.2800 E_angle  =         0.5748 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       759.4703 
-E_coul   =     27047.9630 E_long   =    -31741.5877 Press    =       416.2797 
-Volume   =     11023.0175 
----------------- Step   560000 ----- CPU =   3061.3101 (sec) ----------------
-TotEng   =     -3322.1510 KinEng   =       649.2623 Temp     =       300.8481 
-PotEng   =     -3971.4133 E_bond   =         0.1055 E_angle  =         0.5719 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       757.8851 
-E_coul   =     27011.9532 E_long   =    -31741.9291 Press    =       696.5729 
-Volume   =     10674.5410 
----------------- Step   565000 ----- CPU =   3088.9424 (sec) ----------------
-TotEng   =     -3260.4692 KinEng   =       669.7718 Temp     =       310.3516 
-PotEng   =     -3930.2410 E_bond   =         0.2476 E_angle  =         0.4893 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       734.4816 
-E_coul   =     27074.4565 E_long   =    -31739.9160 Press    =      -342.8962 
-Volume   =     11160.7384 
----------------- Step   570000 ----- CPU =   3116.8344 (sec) ----------------
-TotEng   =     -3328.0966 KinEng   =       639.1945 Temp     =       296.1830 
-PotEng   =     -3967.2911 E_bond   =         0.1370 E_angle  =         0.4432 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       758.2929 
-E_coul   =     27012.8753 E_long   =    -31739.0395 Press    =      -118.8868 
-Volume   =     11152.7056 
----------------- Step   575000 ----- CPU =   3144.3301 (sec) ----------------
-TotEng   =     -3276.7382 KinEng   =       632.8817 Temp     =       293.2579 
-PotEng   =     -3909.6199 E_bond   =         0.2013 E_angle  =         0.3199 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       761.9597 
-E_coul   =     27070.6658 E_long   =    -31742.7666 Press    =       383.8920 
-Volume   =     11162.5240 
----------------- Step   580000 ----- CPU =   3171.8983 (sec) ----------------
-TotEng   =     -3298.3062 KinEng   =       639.3281 Temp     =       296.2449 
-PotEng   =     -3937.6343 E_bond   =         0.0149 E_angle  =         0.5053 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       739.5029 
-E_coul   =     27061.6851 E_long   =    -31739.3426 Press    =       119.3006 
-Volume   =     10786.3082 
----------------- Step   585000 ----- CPU =   3199.0187 (sec) ----------------
-TotEng   =     -3294.9602 KinEng   =       657.8008 Temp     =       304.8046 
-PotEng   =     -3952.7610 E_bond   =         0.2194 E_angle  =         0.5621 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       808.3759 
-E_coul   =     26979.9607 E_long   =    -31741.8790 Press    =      1078.1189 
-Volume   =     11071.4995 
----------------- Step   590000 ----- CPU =   3227.2804 (sec) ----------------
-TotEng   =     -3248.3663 KinEng   =       670.6099 Temp     =       310.7399 
-PotEng   =     -3918.9762 E_bond   =         0.1866 E_angle  =         0.3838 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       769.3495 
-E_coul   =     27051.1548 E_long   =    -31740.0510 Press    =       608.4704 
-Volume   =     11055.4618 
----------------- Step   595000 ----- CPU =   3254.4729 (sec) ----------------
-TotEng   =     -3312.2211 KinEng   =       638.5778 Temp     =       295.8973 
-PotEng   =     -3950.7989 E_bond   =         0.1505 E_angle  =         0.4945 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       762.8674 
-E_coul   =     27026.6521 E_long   =    -31740.9634 Press    =       424.9132 
-Volume   =     10887.2204 
-adapt  lambda = 0.3  q1 = -0.072  q2 = 0.018
----------------- Step   600000 ----- CPU =   3281.7200 (sec) ----------------
-TotEng   =     -3249.2395 KinEng   =       671.9952 Temp     =       311.3819 
-PotEng   =     -3921.2347 E_bond   =         0.2067 E_angle  =         0.4756 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       714.3756 
-E_coul   =     27105.0127 E_long   =    -31741.3052 Press    =      -349.0570 
-Volume   =     11001.2197 
----------------- Step   605000 ----- CPU =   3307.7272 (sec) ----------------
-TotEng   =     -3280.2940 KinEng   =       642.6364 Temp     =       297.7779 
-PotEng   =     -3922.9305 E_bond   =         0.1436 E_angle  =         0.4887 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       735.8387 
-E_coul   =     27077.4987 E_long   =    -31736.9001 Press    =       -24.7097 
-Volume   =     10910.2300 
----------------- Step   610000 ----- CPU =   3334.4701 (sec) ----------------
-TotEng   =     -3266.0644 KinEng   =       656.4646 Temp     =       304.1854 
-PotEng   =     -3922.5290 E_bond   =         0.2835 E_angle  =         0.4045 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       739.4689 
-E_coul   =     27074.4154 E_long   =    -31737.1013 Press    =       225.8581 
-Volume   =     10922.5989 
----------------- Step   615000 ----- CPU =   3360.5583 (sec) ----------------
-TotEng   =     -3340.4583 KinEng   =       630.4675 Temp     =       292.1392 
-PotEng   =     -3970.9258 E_bond   =         0.2939 E_angle  =         0.4401 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       767.1185 
-E_coul   =     27004.0540 E_long   =    -31742.8323 Press    =       314.6023 
-Volume   =     10792.2928 
----------------- Step   620000 ----- CPU =   3386.4889 (sec) ----------------
-TotEng   =     -3348.3308 KinEng   =       637.5839 Temp     =       295.4367 
-PotEng   =     -3985.9147 E_bond   =         0.1452 E_angle  =         0.3740 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       718.1669 
-E_coul   =     27038.4069 E_long   =    -31743.0076 Press    =      -165.5137 
-Volume   =     10706.4732 
----------------- Step   625000 ----- CPU =   3413.8562 (sec) ----------------
-TotEng   =     -3247.7287 KinEng   =       655.3651 Temp     =       303.6760 
-PotEng   =     -3903.0938 E_bond   =         0.1469 E_angle  =         0.2210 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       757.1698 
-E_coul   =     27079.8314 E_long   =    -31740.4630 Press    =       580.8358 
-Volume   =     11034.1533 
----------------- Step   630000 ----- CPU =   3441.4492 (sec) ----------------
-TotEng   =     -3293.9487 KinEng   =       672.4288 Temp     =       311.5828 
-PotEng   =     -3966.3775 E_bond   =         0.4280 E_angle  =         0.3646 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       684.1671 
-E_coul   =     27089.7904 E_long   =    -31741.1277 Press    =     -1091.5064 
-Volume   =     10809.5556 
----------------- Step   635000 ----- CPU =   3468.9076 (sec) ----------------
-TotEng   =     -3313.4898 KinEng   =       645.0388 Temp     =       298.8911 
-PotEng   =     -3958.5286 E_bond   =         0.1279 E_angle  =         0.3813 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       745.3884 
-E_coul   =     27036.7635 E_long   =    -31741.1898 Press    =        31.2861 
-Volume   =     10911.0525 
----------------- Step   640000 ----- CPU =   3496.9337 (sec) ----------------
-TotEng   =     -3278.1536 KinEng   =       647.0402 Temp     =       299.8185 
-PotEng   =     -3925.1938 E_bond   =         0.2117 E_angle  =         0.4393 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       753.4737 
-E_coul   =     27061.7888 E_long   =    -31741.1073 Press    =       343.7501 
-Volume   =     10932.8124 
----------------- Step   645000 ----- CPU =   3524.4680 (sec) ----------------
-TotEng   =     -3361.4993 KinEng   =       644.3978 Temp     =       298.5941 
-PotEng   =     -4005.8971 E_bond   =         0.0079 E_angle  =         0.3598 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       806.6783 
-E_coul   =     26931.2880 E_long   =    -31744.2311 Press    =      1053.4593 
-Volume   =     10865.1515 
----------------- Step   650000 ----- CPU =   3551.5884 (sec) ----------------
-TotEng   =     -3283.6188 KinEng   =       674.7326 Temp     =       312.6503 
-PotEng   =     -3958.3514 E_bond   =         0.2257 E_angle  =         0.8053 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       721.8413 
-E_coul   =     27060.2325 E_long   =    -31741.4562 Press    =      -697.0970 
-Volume   =     11107.2993 
----------------- Step   655000 ----- CPU =   3579.1421 (sec) ----------------
-TotEng   =     -3316.5139 KinEng   =       655.5287 Temp     =       303.7518 
-PotEng   =     -3972.0426 E_bond   =         0.2129 E_angle  =         0.6103 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       727.8925 
-E_coul   =     27040.9360 E_long   =    -31741.6943 Press    =      -492.0149 
-Volume   =     11043.6474 
----------------- Step   660000 ----- CPU =   3606.8773 (sec) ----------------
-TotEng   =     -3292.1566 KinEng   =       659.9022 Temp     =       305.7783 
-PotEng   =     -3952.0588 E_bond   =         0.1487 E_angle  =         0.5750 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       715.5324 
-E_coul   =     27071.8792 E_long   =    -31740.1941 Press    =      -581.1211 
-Volume   =     11003.9299 
----------------- Step   665000 ----- CPU =   3634.8881 (sec) ----------------
-TotEng   =     -3315.9105 KinEng   =       677.3543 Temp     =       313.8651 
-PotEng   =     -3993.2648 E_bond   =         0.1038 E_angle  =         0.5627 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       773.8832 
-E_coul   =     26972.6092 E_long   =    -31740.4236 Press    =       444.7881 
-Volume   =     10902.4248 
----------------- Step   670000 ----- CPU =   3663.1199 (sec) ----------------
-TotEng   =     -3324.4325 KinEng   =       639.6995 Temp     =       296.4170 
-PotEng   =     -3964.1320 E_bond   =         0.2510 E_angle  =         0.9557 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       729.6892 
-E_coul   =     27046.6516 E_long   =    -31741.6794 Press    =      -681.2624 
-Volume   =     11085.7159 
----------------- Step   675000 ----- CPU =   3690.5530 (sec) ----------------
-TotEng   =     -3357.6581 KinEng   =       625.8320 Temp     =       289.9913 
-PotEng   =     -3983.4901 E_bond   =         0.1613 E_angle  =         0.2855 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       749.1425 
-E_coul   =     27005.8905 E_long   =    -31738.9698 Press    =      -577.6325 
-Volume   =     11165.3078 
----------------- Step   680000 ----- CPU =   3718.2848 (sec) ----------------
-TotEng   =     -3364.6152 KinEng   =       631.6617 Temp     =       292.6926 
-PotEng   =     -3996.2770 E_bond   =         0.0266 E_angle  =         0.4878 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       751.7767 
-E_coul   =     26990.3070 E_long   =    -31738.8750 Press    =      -277.9289 
-Volume   =     11031.2721 
----------------- Step   685000 ----- CPU =   3745.6669 (sec) ----------------
-TotEng   =     -3348.5149 KinEng   =       638.2363 Temp     =       295.7390 
-PotEng   =     -3986.7511 E_bond   =         0.1018 E_angle  =         0.9361 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       724.1333 
-E_coul   =     27028.8488 E_long   =    -31740.7711 Press    =      -871.2208 
-Volume   =     11008.6192 
----------------- Step   690000 ----- CPU =   3773.2032 (sec) ----------------
-TotEng   =     -3341.8731 KinEng   =       614.7573 Temp     =       284.8596 
-PotEng   =     -3956.6304 E_bond   =         0.1031 E_angle  =         0.9169 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       766.6494 
-E_coul   =     27015.3300 E_long   =    -31739.6298 Press    =       544.5061 
-Volume   =     10867.8735 
----------------- Step   695000 ----- CPU =   3800.8303 (sec) ----------------
-TotEng   =     -3279.0958 KinEng   =       635.9007 Temp     =       294.6568 
-PotEng   =     -3914.9965 E_bond   =         0.7932 E_angle  =         0.4661 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       703.7954 
-E_coul   =     27116.9129 E_long   =    -31736.9642 Press    =      -693.2302 
-Volume   =     10950.1796 
-adapt  lambda = 0.35  q1 = -0.084  q2 = 0.021
----------------- Step   700000 ----- CPU =   3828.6275 (sec) ----------------
-TotEng   =     -3254.6256 KinEng   =       668.2978 Temp     =       309.6686 
-PotEng   =     -3922.9234 E_bond   =         0.2345 E_angle  =         1.0135 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       713.2890 
-E_coul   =     27103.8971 E_long   =    -31741.3575 Press    =      -632.9749 
-Volume   =     11184.8590 
----------------- Step   705000 ----- CPU =   3854.5761 (sec) ----------------
-TotEng   =     -3282.0044 KinEng   =       658.5982 Temp     =       305.1741 
-PotEng   =     -3940.6026 E_bond   =         0.0569 E_angle  =         0.7481 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       721.6578 
-E_coul   =     27078.7929 E_long   =    -31741.8582 Press    =      -182.7841 
-Volume   =     10963.4892 
----------------- Step   710000 ----- CPU =   3880.7820 (sec) ----------------
-TotEng   =     -3325.2731 KinEng   =       649.1653 Temp     =       300.8032 
-PotEng   =     -3974.4384 E_bond   =         0.1374 E_angle  =         0.5284 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       710.0459 
-E_coul   =     27055.8553 E_long   =    -31741.0054 Press    =     -1359.1013 
-Volume   =     11371.8438 
----------------- Step   715000 ----- CPU =   3906.5521 (sec) ----------------
-TotEng   =     -3288.5217 KinEng   =       636.9549 Temp     =       295.1452 
-PotEng   =     -3925.4766 E_bond   =         0.4335 E_angle  =         0.6991 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       741.0278 
-E_coul   =     27073.0037 E_long   =    -31740.6406 Press    =       167.9968 
-Volume   =     11065.7749 
----------------- Step   720000 ----- CPU =   3933.3134 (sec) ----------------
-TotEng   =     -3273.8844 KinEng   =       620.5368 Temp     =       287.5376 
-PotEng   =     -3894.4213 E_bond   =         0.1645 E_angle  =         0.6186 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       691.7891 
-E_coul   =     27155.5548 E_long   =    -31742.5483 Press    =      -390.2490 
-Volume   =     10948.7648 
----------------- Step   725000 ----- CPU =   3961.0548 (sec) ----------------
-TotEng   =     -3343.0241 KinEng   =       643.6327 Temp     =       298.2395 
-PotEng   =     -3986.6568 E_bond   =         0.2494 E_angle  =         0.4745 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       767.8214 
-E_coul   =     26982.9197 E_long   =    -31738.1219 Press    =       118.8831 
-Volume   =     10957.1827 
----------------- Step   730000 ----- CPU =   3988.6535 (sec) ----------------
-TotEng   =     -3321.4400 KinEng   =       648.6319 Temp     =       300.5560 
-PotEng   =     -3970.0719 E_bond   =         0.2101 E_angle  =         0.4767 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       700.4587 
-E_coul   =     27070.3008 E_long   =    -31741.5183 Press    =      -781.4056 
-Volume   =     10914.1696 
----------------- Step   735000 ----- CPU =   4016.0049 (sec) ----------------
-TotEng   =     -3305.5514 KinEng   =       651.5832 Temp     =       301.9236 
-PotEng   =     -3957.1346 E_bond   =         0.1128 E_angle  =         0.8400 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       787.7278 
-E_coul   =     26995.7407 E_long   =    -31741.5558 Press    =       734.3209 
-Volume   =     11021.6955 
----------------- Step   740000 ----- CPU =   4043.8550 (sec) ----------------
-TotEng   =     -3294.0792 KinEng   =       634.8265 Temp     =       294.1590 
-PotEng   =     -3928.9058 E_bond   =         0.1203 E_angle  =         0.4170 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       709.4648 
-E_coul   =     27100.3080 E_long   =    -31739.2158 Press    =      -682.8374 
-Volume   =     11124.4109 
----------------- Step   745000 ----- CPU =   4071.5995 (sec) ----------------
-TotEng   =     -3345.7181 KinEng   =       631.9611 Temp     =       292.8313 
-PotEng   =     -3977.6793 E_bond   =         0.2582 E_angle  =         0.4183 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       718.6989 
-E_coul   =     27046.1988 E_long   =    -31743.2535 Press    =      -935.5322 
-Volume   =     11103.3861 
----------------- Step   750000 ----- CPU =   4099.0378 (sec) ----------------
-TotEng   =     -3300.0624 KinEng   =       645.9597 Temp     =       299.3178 
-PotEng   =     -3946.0220 E_bond   =         0.1103 E_angle  =         0.9901 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       650.0242 
-E_coul   =     27142.2460 E_long   =    -31739.3926 Press    =     -1742.4544 
-Volume   =     10934.3898 
----------------- Step   755000 ----- CPU =   4126.4265 (sec) ----------------
-TotEng   =     -3282.6041 KinEng   =       642.1315 Temp     =       297.5439 
-PotEng   =     -3924.7356 E_bond   =         0.2027 E_angle  =         0.7823 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       816.0244 
-E_coul   =     26999.1814 E_long   =    -31740.9263 Press    =      1258.3790 
-Volume   =     11235.3073 
----------------- Step   760000 ----- CPU =   4153.9824 (sec) ----------------
-TotEng   =     -3232.3453 KinEng   =       649.2725 Temp     =       300.8529 
-PotEng   =     -3881.6178 E_bond   =         0.5102 E_angle  =         0.6134 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       744.3421 
-E_coul   =     27108.9748 E_long   =    -31736.0583 Press    =       217.5993 
-Volume   =     11197.9486 
----------------- Step   765000 ----- CPU =   4181.2667 (sec) ----------------
-TotEng   =     -3307.8064 KinEng   =       651.3492 Temp     =       301.8152 
-PotEng   =     -3959.1557 E_bond   =         0.0214 E_angle  =         0.4790 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       779.0834 
-E_coul   =     27000.5927 E_long   =    -31739.3322 Press    =       751.2315 
-Volume   =     10962.6179 
----------------- Step   770000 ----- CPU =   4208.3551 (sec) ----------------
-TotEng   =     -3309.4154 KinEng   =       645.4747 Temp     =       299.0931 
-PotEng   =     -3954.8901 E_bond   =         0.1936 E_angle  =         1.1504 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       737.0530 
-E_coul   =     27047.8759 E_long   =    -31741.1630 Press    =        96.7682 
-Volume   =     10890.9232 
----------------- Step   775000 ----- CPU =   4236.0568 (sec) ----------------
-TotEng   =     -3252.9124 KinEng   =       663.9265 Temp     =       307.6431 
-PotEng   =     -3916.8389 E_bond   =         0.4822 E_angle  =         0.3450 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       733.4230 
-E_coul   =     27089.7668 E_long   =    -31740.8558 Press    =       110.9046 
-Volume   =     10967.6785 
----------------- Step   780000 ----- CPU =   4263.4871 (sec) ----------------
-TotEng   =     -3338.2424 KinEng   =       652.4462 Temp     =       302.3234 
-PotEng   =     -3990.6886 E_bond   =         0.2195 E_angle  =         0.7588 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       792.7758 
-E_coul   =     26955.3918 E_long   =    -31739.8345 Press    =       222.3525 
-Volume   =     11152.0733 
----------------- Step   785000 ----- CPU =   4291.1102 (sec) ----------------
-TotEng   =     -3400.7786 KinEng   =       653.0691 Temp     =       302.6121 
-PotEng   =     -4053.8478 E_bond   =         0.0774 E_angle  =         0.3908 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       789.8152 
-E_coul   =     26896.1508 E_long   =    -31740.2820 Press    =       220.9963 
-Volume   =     10926.1927 
----------------- Step   790000 ----- CPU =   4319.1526 (sec) ----------------
-TotEng   =     -3317.6838 KinEng   =       655.6294 Temp     =       303.7985 
-PotEng   =     -3973.3132 E_bond   =         0.1476 E_angle  =         0.4725 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       736.3983 
-E_coul   =     27031.2945 E_long   =    -31741.6261 Press    =      -335.7418 
-Volume   =     10901.0166 
----------------- Step   795000 ----- CPU =   4347.0843 (sec) ----------------
-TotEng   =     -3363.3917 KinEng   =       632.6070 Temp     =       293.1306 
-PotEng   =     -3995.9987 E_bond   =         0.0893 E_angle  =         0.8776 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       727.5159 
-E_coul   =     27017.7316 E_long   =    -31742.2131 Press    =      -406.5953 
-Volume   =     10765.5417 
-adapt  lambda = 0.4  q1 = -0.096  q2 = 0.024
----------------- Step   800000 ----- CPU =   4375.2079 (sec) ----------------
-TotEng   =     -3295.8997 KinEng   =       628.3422 Temp     =       291.1544 
-PotEng   =     -3924.2419 E_bond   =         0.2015 E_angle  =         0.6714 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       745.9875 
-E_coul   =     27069.5538 E_long   =    -31740.6562 Press    =       692.4784 
-Volume   =     10823.4229 
----------------- Step   805000 ----- CPU =   4401.0098 (sec) ----------------
-TotEng   =     -3323.2636 KinEng   =       664.7886 Temp     =       308.0426 
-PotEng   =     -3988.0523 E_bond   =         0.1334 E_angle  =         0.5692 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       735.6991 
-E_coul   =     27015.5363 E_long   =    -31739.9904 Press    =      -481.7047 
-Volume   =     11026.3337 
----------------- Step   810000 ----- CPU =   4426.5517 (sec) ----------------
-TotEng   =     -3278.6951 KinEng   =       667.7359 Temp     =       309.4082 
-PotEng   =     -3946.4309 E_bond   =         0.1805 E_angle  =         0.5254 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       810.5715 
-E_coul   =     26983.9181 E_long   =    -31741.6264 Press    =      1299.2931 
-Volume   =     11001.6509 
----------------- Step   815000 ----- CPU =   4452.3651 (sec) ----------------
-TotEng   =     -3257.9003 KinEng   =       671.1292 Temp     =       310.9806 
-PotEng   =     -3929.0295 E_bond   =         0.1000 E_angle  =         0.3849 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       719.8073 
-E_coul   =     27092.2983 E_long   =    -31741.6200 Press    =       178.2868 
-Volume   =     10701.7803 
----------------- Step   820000 ----- CPU =   4478.5726 (sec) ----------------
-TotEng   =     -3305.8631 KinEng   =       638.1402 Temp     =       295.6945 
-PotEng   =     -3944.0033 E_bond   =         0.1338 E_angle  =         0.4717 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       730.9360 
-E_coul   =     27063.9776 E_long   =    -31739.5224 Press    =        47.8557 
-Volume   =     10719.1907 
----------------- Step   825000 ----- CPU =   4506.3233 (sec) ----------------
-TotEng   =     -3357.1547 KinEng   =       611.6910 Temp     =       283.4388 
-PotEng   =     -3968.8457 E_bond   =         0.0944 E_angle  =         0.5477 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       751.1870 
-E_coul   =     27018.1409 E_long   =    -31738.8157 Press    =      -395.8383 
-Volume   =     11284.4425 
----------------- Step   830000 ----- CPU =   4534.2517 (sec) ----------------
-TotEng   =     -3266.4824 KinEng   =       658.6785 Temp     =       305.2113 
-PotEng   =     -3925.1609 E_bond   =         0.0743 E_angle  =         0.7380 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       772.9597 
-E_coul   =     27041.7963 E_long   =    -31740.7291 Press    =       883.0743 
-Volume   =     10984.3709 
----------------- Step   835000 ----- CPU =   4560.8838 (sec) ----------------
-TotEng   =     -3308.1382 KinEng   =       665.3740 Temp     =       308.3138 
-PotEng   =     -3973.5121 E_bond   =         0.1360 E_angle  =         0.7309 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       759.0534 
-E_coul   =     27006.2482 E_long   =    -31739.6807 Press    =       196.5362 
-Volume   =     10947.9992 
----------------- Step   840000 ----- CPU =   4588.0338 (sec) ----------------
-TotEng   =     -3283.5004 KinEng   =       650.9144 Temp     =       301.6137 
-PotEng   =     -3934.4148 E_bond   =         0.2081 E_angle  =         0.7955 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       718.7854 
-E_coul   =     27087.5249 E_long   =    -31741.7287 Press    =      -477.6416 
-Volume   =     11120.0367 
----------------- Step   845000 ----- CPU =   4615.0949 (sec) ----------------
-TotEng   =     -3312.8693 KinEng   =       630.2295 Temp     =       292.0289 
-PotEng   =     -3943.0988 E_bond   =         0.1760 E_angle  =         0.6557 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       797.4113 
-E_coul   =     27000.1627 E_long   =    -31741.5044 Press    =      1105.7072 
-Volume   =     10927.7684 
----------------- Step   850000 ----- CPU =   4641.9823 (sec) ----------------
-TotEng   =     -3271.1785 KinEng   =       640.5996 Temp     =       296.8341 
-PotEng   =     -3911.7782 E_bond   =         0.0409 E_angle  =         0.8462 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       734.3966 
-E_coul   =     27094.4270 E_long   =    -31741.4889 Press    =       333.7361 
-Volume   =     10875.3324 
----------------- Step   855000 ----- CPU =   4668.7432 (sec) ----------------
-TotEng   =     -3316.5090 KinEng   =       631.4310 Temp     =       292.5857 
-PotEng   =     -3947.9401 E_bond   =         0.1682 E_angle  =         0.4684 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       739.0201 
-E_coul   =     27054.4357 E_long   =    -31742.0325 Press    =        -8.6594 
-Volume   =     10890.9295 
----------------- Step   860000 ----- CPU =   4696.2166 (sec) ----------------
-TotEng   =     -3295.4211 KinEng   =       633.6496 Temp     =       293.6137 
-PotEng   =     -3929.0707 E_bond   =         0.1376 E_angle  =         0.6826 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       759.4032 
-E_coul   =     27051.2774 E_long   =    -31740.5715 Press    =       531.8652 
-Volume   =     10927.1754 
----------------- Step   865000 ----- CPU =   4723.0967 (sec) ----------------
-TotEng   =     -3293.9264 KinEng   =       621.8492 Temp     =       288.1458 
-PotEng   =     -3915.7756 E_bond   =         0.1743 E_angle  =         0.3565 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       769.8294 
-E_coul   =     27054.5980 E_long   =    -31740.7337 Press    =      1082.5481 
-Volume   =     10850.0861 
----------------- Step   870000 ----- CPU =   4750.2165 (sec) ----------------
-TotEng   =     -3307.6216 KinEng   =       636.2562 Temp     =       294.8215 
-PotEng   =     -3943.8778 E_bond   =         0.1517 E_angle  =         1.3250 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       764.4389 
-E_coul   =     27028.4181 E_long   =    -31738.2115 Press    =       808.6917 
-Volume   =     10691.0926 
----------------- Step   875000 ----- CPU =   4777.2177 (sec) ----------------
-TotEng   =     -3296.9563 KinEng   =       664.9581 Temp     =       308.1211 
-PotEng   =     -3961.9144 E_bond   =         0.2867 E_angle  =         1.2224 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       729.1514 
-E_coul   =     27049.8516 E_long   =    -31742.4266 Press    =      -307.4028 
-Volume   =     10970.6108 
----------------- Step   880000 ----- CPU =   4804.3852 (sec) ----------------
-TotEng   =     -3279.5100 KinEng   =       645.1112 Temp     =       298.9246 
-PotEng   =     -3924.6212 E_bond   =         0.2457 E_angle  =         0.5266 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       725.3849 
-E_coul   =     27087.3690 E_long   =    -31738.1474 Press    =       383.9678 
-Volume   =     10797.1570 
----------------- Step   885000 ----- CPU =   4831.9382 (sec) ----------------
-TotEng   =     -3319.1889 KinEng   =       663.9759 Temp     =       307.6660 
-PotEng   =     -3983.1649 E_bond   =         0.2428 E_angle  =         0.7806 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       730.9397 
-E_coul   =     27026.0305 E_long   =    -31741.1585 Press    =       -95.8475 
-Volume   =     10727.7151 
----------------- Step   890000 ----- CPU =   4858.9915 (sec) ----------------
-TotEng   =     -3285.5032 KinEng   =       650.8237 Temp     =       301.5717 
-PotEng   =     -3936.3270 E_bond   =         0.6665 E_angle  =         0.5438 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       713.3567 
-E_coul   =     27089.5427 E_long   =    -31740.4366 Press    =      -396.3907 
-Volume   =     11032.7314 
----------------- Step   895000 ----- CPU =   4886.3612 (sec) ----------------
-TotEng   =     -3344.7326 KinEng   =       628.9205 Temp     =       291.4223 
-PotEng   =     -3973.6530 E_bond   =         0.2088 E_angle  =         1.1147 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       759.7918 
-E_coul   =     27008.0984 E_long   =    -31742.8668 Press    =        33.9701 
-Volume   =     10969.9957 
-adapt  lambda = 0.45  q1 = -0.108  q2 = 0.027
----------------- Step   900000 ----- CPU =   4913.1180 (sec) ----------------
-TotEng   =     -3239.2897 KinEng   =       668.0708 Temp     =       309.5634 
-PotEng   =     -3907.3606 E_bond   =         0.1237 E_angle  =         0.6573 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       721.4911 
-E_coul   =     27111.6303 E_long   =    -31741.2630 Press    =       171.2113 
-Volume   =     10895.9177 
----------------- Step   905000 ----- CPU =   4939.0022 (sec) ----------------
-TotEng   =     -3285.9489 KinEng   =       635.2759 Temp     =       294.3673 
-PotEng   =     -3921.2248 E_bond   =         0.1935 E_angle  =         0.3038 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       725.6785 
-E_coul   =     27090.5921 E_long   =    -31737.9927 Press    =       196.3705 
-Volume   =     10865.4015 
----------------- Step   910000 ----- CPU =   4964.3707 (sec) ----------------
-TotEng   =     -3413.9167 KinEng   =       606.6748 Temp     =       281.1144 
-PotEng   =     -4020.5915 E_bond   =         0.1297 E_angle  =         0.6005 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       751.6670 
-E_coul   =     26969.4055 E_long   =    -31742.3943 Press    =      -350.3137 
-Volume   =     10861.7809 
----------------- Step   915000 ----- CPU =   4989.7608 (sec) ----------------
-TotEng   =     -3305.7611 KinEng   =       642.5704 Temp     =       297.7473 
-PotEng   =     -3948.3315 E_bond   =         0.3183 E_angle  =         0.9017 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       739.2629 
-E_coul   =     27049.1642 E_long   =    -31737.9786 Press    =      -489.6423 
-Volume   =     11145.0273 
----------------- Step   920000 ----- CPU =   5014.6528 (sec) ----------------
-TotEng   =     -3298.5966 KinEng   =       637.5812 Temp     =       295.4355 
-PotEng   =     -3936.1778 E_bond   =         0.1706 E_angle  =         0.4777 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       733.3827 
-E_coul   =     27070.9875 E_long   =    -31741.1962 Press    =      -301.2865 
-Volume   =     11101.2768 
----------------- Step   925000 ----- CPU =   5041.5259 (sec) ----------------
-TotEng   =     -3235.2536 KinEng   =       647.0490 Temp     =       299.8226 
-PotEng   =     -3882.3026 E_bond   =         0.1986 E_angle  =         1.0956 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       706.4168 
-E_coul   =     27148.3627 E_long   =    -31738.3762 Press    =      -311.6288 
-Volume   =     11040.8434 
----------------- Step   930000 ----- CPU =   5068.3708 (sec) ----------------
-TotEng   =     -3291.3319 KinEng   =       641.6262 Temp     =       297.3098 
-PotEng   =     -3932.9581 E_bond   =         0.0712 E_angle  =         0.3829 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       728.2128 
-E_coul   =     27079.4993 E_long   =    -31741.1242 Press    =      -171.1573 
-Volume   =     10926.5265 
----------------- Step   935000 ----- CPU =   5095.1370 (sec) ----------------
-TotEng   =     -3295.9781 KinEng   =       664.3391 Temp     =       307.8343 
-PotEng   =     -3960.3173 E_bond   =         0.0133 E_angle  =         0.6813 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       710.4537 
-E_coul   =     27068.4021 E_long   =    -31739.8677 Press    =      -618.5958 
-Volume   =     10933.5197 
----------------- Step   940000 ----- CPU =   5122.9997 (sec) ----------------
-TotEng   =     -3284.0760 KinEng   =       653.2453 Temp     =       302.6937 
-PotEng   =     -3937.3213 E_bond   =         0.1231 E_angle  =         0.9628 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       727.8460 
-E_coul   =     27076.1785 E_long   =    -31742.4316 Press    =       207.6213 
-Volume   =     10891.9283 
----------------- Step   945000 ----- CPU =   5150.3635 (sec) ----------------
-TotEng   =     -3310.6328 KinEng   =       639.6526 Temp     =       296.3953 
-PotEng   =     -3950.2853 E_bond   =         0.0353 E_angle  =         0.8966 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       707.0576 
-E_coul   =     27082.1106 E_long   =    -31740.3855 Press    =      -582.2579 
-Volume   =     10951.1062 
----------------- Step   950000 ----- CPU =   5177.3729 (sec) ----------------
-TotEng   =     -3248.0258 KinEng   =       668.7532 Temp     =       309.8796 
-PotEng   =     -3916.7790 E_bond   =         0.0333 E_angle  =         0.8993 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       722.1528 
-E_coul   =     27101.5220 E_long   =    -31741.3864 Press    =       -72.5509 
-Volume   =     10882.6641 
----------------- Step   955000 ----- CPU =   5204.8685 (sec) ----------------
-TotEng   =     -3299.7540 KinEng   =       641.9087 Temp     =       297.4407 
-PotEng   =     -3941.6628 E_bond   =         0.1245 E_angle  =         0.5428 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       770.8527 
-E_coul   =     27025.6005 E_long   =    -31738.7832 Press    =       153.5332 
-Volume   =     11170.4132 
----------------- Step   960000 ----- CPU =   5231.3780 (sec) ----------------
-TotEng   =     -3273.7369 KinEng   =       673.6504 Temp     =       312.1488 
-PotEng   =     -3947.3873 E_bond   =         0.1322 E_angle  =         1.1261 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       761.7961 
-E_coul   =     27033.6236 E_long   =    -31744.0653 Press    =       101.1181 
-Volume   =     11116.1673 
----------------- Step   965000 ----- CPU =   5258.2131 (sec) ----------------
-TotEng   =     -3278.4573 KinEng   =       665.3392 Temp     =       308.2977 
-PotEng   =     -3943.7965 E_bond   =         0.1774 E_angle  =         0.4223 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       708.1441 
-E_coul   =     27089.7817 E_long   =    -31742.3221 Press    =      -346.5965 
-Volume   =     10830.5274 
----------------- Step   970000 ----- CPU =   5285.1330 (sec) ----------------
-TotEng   =     -3273.3544 KinEng   =       653.4200 Temp     =       302.7747 
-PotEng   =     -3926.7743 E_bond   =         0.4536 E_angle  =         0.3847 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       764.6165 
-E_coul   =     27046.8323 E_long   =    -31739.0614 Press    =       430.5572 
-Volume   =     11094.3368 
----------------- Step   975000 ----- CPU =   5312.1249 (sec) ----------------
-TotEng   =     -3315.6810 KinEng   =       644.4296 Temp     =       298.6088 
-PotEng   =     -3960.1107 E_bond   =         0.1266 E_angle  =         0.8017 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       691.9678 
-E_coul   =     27086.4523 E_long   =    -31739.4590 Press    =     -1078.8788 
-Volume   =     11209.0116 
----------------- Step   980000 ----- CPU =   5338.8044 (sec) ----------------
-TotEng   =     -3255.4620 KinEng   =       659.8633 Temp     =       305.7603 
-PotEng   =     -3915.3253 E_bond   =         0.1699 E_angle  =         0.5964 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       771.8763 
-E_coul   =     27047.9943 E_long   =    -31735.9620 Press    =       812.8172 
-Volume   =     11000.6526 
----------------- Step   985000 ----- CPU =   5365.9846 (sec) ----------------
-TotEng   =     -3312.4679 KinEng   =       632.7695 Temp     =       293.2059 
-PotEng   =     -3945.2374 E_bond   =         0.1912 E_angle  =         0.4814 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       739.2822 
-E_coul   =     27056.4255 E_long   =    -31741.6178 Press    =       -31.5720 
-Volume   =     11023.7375 
----------------- Step   990000 ----- CPU =   5392.9186 (sec) ----------------
-TotEng   =     -3298.8541 KinEng   =       650.3788 Temp     =       301.3655 
-PotEng   =     -3949.2328 E_bond   =         0.1777 E_angle  =         0.6989 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       731.7216 
-E_coul   =     27059.9555 E_long   =    -31741.7866 Press    =       -32.8818 
-Volume   =     10833.4547 
----------------- Step   995000 ----- CPU =   5421.0798 (sec) ----------------
-TotEng   =     -3351.0410 KinEng   =       604.9959 Temp     =       280.3364 
-PotEng   =     -3956.0369 E_bond   =         0.0583 E_angle  =         0.8934 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       816.8203 
-E_coul   =     26966.5003 E_long   =    -31740.3092 Press    =      1080.0433 
-Volume   =     10978.3113 
-adapt  lambda = 0.5  q1 = -0.12  q2 = 0.03
----------------- Step  1000000 ----- CPU =   5448.8160 (sec) ----------------
-TotEng   =     -3267.2967 KinEng   =       637.5862 Temp     =       295.4378 
-PotEng   =     -3904.8830 E_bond   =         0.0683 E_angle  =         1.4121 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       770.6050 
-E_coul   =     27063.9425 E_long   =    -31740.9109 Press    =      1212.8290 
-Volume   =     10800.2400 
----------------- Step  1005000 ----- CPU =   5474.6895 (sec) ----------------
-TotEng   =     -3322.1844 KinEng   =       626.3674 Temp     =       290.2393 
-PotEng   =     -3948.5518 E_bond   =         0.1063 E_angle  =         1.1263 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       751.6549 
-E_coul   =     27039.5581 E_long   =    -31740.9975 Press    =       206.3080 
-Volume   =     10830.9183 
----------------- Step  1010000 ----- CPU =   5500.4377 (sec) ----------------
-TotEng   =     -3370.2804 KinEng   =       631.3204 Temp     =       292.5344 
-PotEng   =     -4001.6008 E_bond   =         0.0843 E_angle  =         0.5640 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       769.6360 
-E_coul   =     26969.7720 E_long   =    -31741.6571 Press    =       508.5073 
-Volume   =     10664.8108 
----------------- Step  1015000 ----- CPU =   5526.2707 (sec) ----------------
-TotEng   =     -3366.8562 KinEng   =       611.9034 Temp     =       283.5372 
-PotEng   =     -3978.7596 E_bond   =         0.0302 E_angle  =         0.7616 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       730.9139 
-E_coul   =     27033.1023 E_long   =    -31743.5676 Press    =      -412.6724 
-Volume   =     10910.5627 
----------------- Step  1020000 ----- CPU =   5551.7823 (sec) ----------------
-TotEng   =     -3285.9448 KinEng   =       634.2132 Temp     =       293.8748 
-PotEng   =     -3920.1580 E_bond   =         0.0508 E_angle  =         0.5800 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       744.6558 
-E_coul   =     27072.4057 E_long   =    -31737.8503 Press    =        20.9808 
-Volume   =     11057.5762 
----------------- Step  1025000 ----- CPU =   5579.4243 (sec) ----------------
-TotEng   =     -3186.1889 KinEng   =       674.0487 Temp     =       312.3334 
-PotEng   =     -3860.2376 E_bond   =         0.1214 E_angle  =         0.7082 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       681.1706 
-E_coul   =     27198.9424 E_long   =    -31741.1801 Press    =      -451.8001 
-Volume   =     10978.9259 
----------------- Step  1030000 ----- CPU =   5606.9312 (sec) ----------------
-TotEng   =     -3268.8005 KinEng   =       649.0254 Temp     =       300.7384 
-PotEng   =     -3917.8259 E_bond   =         0.5977 E_angle  =         0.4121 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       654.1532 
-E_coul   =     27167.7607 E_long   =    -31740.7496 Press    =     -1833.5028 
-Volume   =     11118.4610 
----------------- Step  1035000 ----- CPU =   5634.6398 (sec) ----------------
-TotEng   =     -3300.5995 KinEng   =       655.2452 Temp     =       303.6204 
-PotEng   =     -3955.8447 E_bond   =         0.3363 E_angle  =         0.6628 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       771.2531 
-E_coul   =     27015.4541 E_long   =    -31743.5509 Press    =       777.5998 
-Volume   =     10836.3682 
----------------- Step  1040000 ----- CPU =   5661.8512 (sec) ----------------
-TotEng   =     -3293.7881 KinEng   =       673.5089 Temp     =       312.0833 
-PotEng   =     -3967.2970 E_bond   =         0.1746 E_angle  =         1.0130 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       769.3940 
-E_coul   =     27004.5633 E_long   =    -31742.4420 Press    =       443.0995 
-Volume   =     10997.7371 
----------------- Step  1045000 ----- CPU =   5689.4074 (sec) ----------------
-TotEng   =     -3304.4609 KinEng   =       621.4099 Temp     =       287.9422 
-PotEng   =     -3925.8708 E_bond   =         0.1266 E_angle  =         0.5168 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       720.0873 
-E_coul   =     27096.6398 E_long   =    -31743.2413 Press    =        76.7601 
-Volume   =     10767.3489 
----------------- Step  1050000 ----- CPU =   5717.1323 (sec) ----------------
-TotEng   =     -3273.2837 KinEng   =       649.3820 Temp     =       300.9036 
-PotEng   =     -3922.6658 E_bond   =         0.3487 E_angle  =         0.9861 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       753.5268 
-E_coul   =     27063.8316 E_long   =    -31741.3590 Press    =       335.3202 
-Volume   =     11052.8736 
----------------- Step  1055000 ----- CPU =   5745.0262 (sec) ----------------
-TotEng   =     -3265.1778 KinEng   =       670.5065 Temp     =       310.6920 
-PotEng   =     -3935.6843 E_bond   =         0.2427 E_angle  =         0.5018 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       753.9939 
-E_coul   =     27049.9142 E_long   =    -31740.3369 Press    =       155.6322 
-Volume   =     11144.4910 
----------------- Step  1060000 ----- CPU =   5772.5358 (sec) ----------------
-TotEng   =     -3285.2004 KinEng   =       657.1456 Temp     =       304.5010 
-PotEng   =     -3942.3460 E_bond   =         0.1359 E_angle  =         0.5374 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       782.5544 
-E_coul   =     27013.0758 E_long   =    -31738.6496 Press    =       402.9728 
-Volume   =     11263.2694 
----------------- Step  1065000 ----- CPU =   5799.9230 (sec) ----------------
-TotEng   =     -3379.7331 KinEng   =       658.2947 Temp     =       305.0335 
-PotEng   =     -4038.0278 E_bond   =         0.1046 E_angle  =         0.2559 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       806.4067 
-E_coul   =     26899.3146 E_long   =    -31744.1097 Press    =       637.5809 
-Volume   =     10798.2448 
----------------- Step  1070000 ----- CPU =   5827.6346 (sec) ----------------
-TotEng   =     -3296.0396 KinEng   =       670.5093 Temp     =       310.6933 
-PotEng   =     -3966.5488 E_bond   =         0.2977 E_angle  =         0.9656 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       731.0703 
-E_coul   =     27040.7517 E_long   =    -31739.6341 Press    =      -526.4707 
-Volume   =     11070.4270 
----------------- Step  1075000 ----- CPU =   5855.4663 (sec) ----------------
-TotEng   =     -3355.2177 KinEng   =       599.4380 Temp     =       277.7611 
-PotEng   =     -3954.6557 E_bond   =         0.4287 E_angle  =         0.6691 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       743.7657 
-E_coul   =     27043.7208 E_long   =    -31743.2400 Press    =      -173.4126 
-Volume   =     11019.2773 
----------------- Step  1080000 ----- CPU =   5883.4536 (sec) ----------------
-TotEng   =     -3327.6229 KinEng   =       631.7655 Temp     =       292.7407 
-PotEng   =     -3959.3884 E_bond   =         0.1907 E_angle  =         2.3481 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       724.5682 
-E_coul   =     27053.3349 E_long   =    -31739.8302 Press    =      -644.7825 
-Volume   =     11018.0184 
----------------- Step  1085000 ----- CPU =   5910.9804 (sec) ----------------
-TotEng   =     -3227.3108 KinEng   =       697.1573 Temp     =       323.0412 
-PotEng   =     -3924.4681 E_bond   =         0.2009 E_angle  =         1.5920 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       776.8742 
-E_coul   =     27033.6727 E_long   =    -31736.8079 Press    =      1058.2920 
-Volume   =     10853.7950 
----------------- Step  1090000 ----- CPU =   5939.0979 (sec) ----------------
-TotEng   =     -3254.0016 KinEng   =       623.7545 Temp     =       289.0286 
-PotEng   =     -3877.7561 E_bond   =         1.1373 E_angle  =         0.6034 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       731.6468 
-E_coul   =     27129.3564 E_long   =    -31740.4999 Press    =       908.2142 
-Volume   =     10816.0822 
----------------- Step  1095000 ----- CPU =   5966.6626 (sec) ----------------
-TotEng   =     -3297.6367 KinEng   =       623.5207 Temp     =       288.9203 
-PotEng   =     -3921.1574 E_bond   =         0.5085 E_angle  =         1.6807 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       742.4191 
-E_coul   =     27074.4517 E_long   =    -31740.2173 Press    =       558.1540 
-Volume   =     10810.2556 
-adapt  lambda = 0.55  q1 = -0.132  q2 = 0.033
----------------- Step  1100000 ----- CPU =   5994.6700 (sec) ----------------
-TotEng   =     -3355.3562 KinEng   =       645.5019 Temp     =       299.1057 
-PotEng   =     -4000.8580 E_bond   =         0.1698 E_angle  =         2.4500 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       761.9808 
-E_coul   =     26974.3007 E_long   =    -31739.7593 Press    =      -109.5388 
-Volume   =     11042.7570 
----------------- Step  1105000 ----- CPU =   6020.5599 (sec) ----------------
-TotEng   =     -3262.4145 KinEng   =       645.3295 Temp     =       299.0258 
-PotEng   =     -3907.7440 E_bond   =         0.5359 E_angle  =         1.3724 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       702.6884 
-E_coul   =     27125.8179 E_long   =    -31738.1586 Press    =      -883.3875 
-Volume   =     11258.5015 
----------------- Step  1110000 ----- CPU =   6046.2233 (sec) ----------------
-TotEng   =     -3302.9750 KinEng   =       648.5689 Temp     =       300.5268 
-PotEng   =     -3951.5439 E_bond   =         0.8309 E_angle  =         1.3370 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       762.8344 
-E_coul   =     27022.5230 E_long   =    -31739.0693 Press    =       289.7278 
-Volume   =     11136.8494 
----------------- Step  1115000 ----- CPU =   6072.1923 (sec) ----------------
-TotEng   =     -3323.3904 KinEng   =       614.4193 Temp     =       284.7030 
-PotEng   =     -3937.8098 E_bond   =         0.1780 E_angle  =         1.4057 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       783.0862 
-E_coul   =     27017.7256 E_long   =    -31740.2052 Press    =       584.8691 
-Volume   =     10981.9968 
----------------- Step  1120000 ----- CPU =   6097.9834 (sec) ----------------
-TotEng   =     -3291.2761 KinEng   =       618.9428 Temp     =       286.7990 
-PotEng   =     -3910.2188 E_bond   =         0.1754 E_angle  =         1.6738 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       713.7109 
-E_coul   =     27114.2288 E_long   =    -31740.0077 Press    =      -479.1337 
-Volume   =     10996.7324 
----------------- Step  1125000 ----- CPU =   6125.7631 (sec) ----------------
-TotEng   =     -3297.9798 KinEng   =       663.9065 Temp     =       307.6338 
-PotEng   =     -3961.8863 E_bond   =         0.3787 E_angle  =         1.7815 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       727.9881 
-E_coul   =     27048.2562 E_long   =    -31740.2908 Press    =        29.2145 
-Volume   =     10771.5306 
----------------- Step  1130000 ----- CPU =   6153.5081 (sec) ----------------
-TotEng   =     -3268.7290 KinEng   =       676.8439 Temp     =       313.6286 
-PotEng   =     -3945.5729 E_bond   =         0.1888 E_angle  =         2.1936 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       757.8594 
-E_coul   =     27033.9263 E_long   =    -31739.7410 Press    =       628.5524 
-Volume   =     10901.6875 
----------------- Step  1135000 ----- CPU =   6181.1544 (sec) ----------------
-TotEng   =     -3278.6233 KinEng   =       644.8018 Temp     =       298.7813 
-PotEng   =     -3923.4251 E_bond   =         0.1835 E_angle  =         0.6428 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       716.1133 
-E_coul   =     27102.0400 E_long   =    -31742.4046 Press    =       -43.4820 
-Volume   =     10920.8013 
----------------- Step  1140000 ----- CPU =   6208.7300 (sec) ----------------
-TotEng   =     -3255.9464 KinEng   =       675.5738 Temp     =       313.0401 
-PotEng   =     -3931.5202 E_bond   =         0.6534 E_angle  =         1.0380 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       703.4261 
-E_coul   =     27102.3728 E_long   =    -31739.0104 Press    =      -853.7495 
-Volume   =     11334.3397 
----------------- Step  1145000 ----- CPU =   6236.3491 (sec) ----------------
-TotEng   =     -3333.4441 KinEng   =       655.8162 Temp     =       303.8850 
-PotEng   =     -3989.2603 E_bond   =         0.3946 E_angle  =         1.3952 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       774.5725 
-E_coul   =     26976.8198 E_long   =    -31742.4423 Press    =       299.5127 
-Volume   =     11030.5154 
----------------- Step  1150000 ----- CPU =   6263.6831 (sec) ----------------
-TotEng   =     -3266.7227 KinEng   =       671.3487 Temp     =       311.0823 
-PotEng   =     -3938.0713 E_bond   =         0.0089 E_angle  =         1.7548 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       755.2962 
-E_coul   =     27046.1581 E_long   =    -31741.2893 Press    =       350.4820 
-Volume   =     11004.8704 
----------------- Step  1155000 ----- CPU =   6291.4133 (sec) ----------------
-TotEng   =     -3349.0587 KinEng   =       640.8130 Temp     =       296.9330 
-PotEng   =     -3989.8717 E_bond   =         0.2771 E_angle  =         0.3724 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       730.0207 
-E_coul   =     27018.5002 E_long   =    -31739.0422 Press    =      -490.3503 
-Volume   =     10990.6739 
----------------- Step  1160000 ----- CPU =   6320.0068 (sec) ----------------
-TotEng   =     -3292.4634 KinEng   =       665.8045 Temp     =       308.5133 
-PotEng   =     -3958.2679 E_bond   =         0.7057 E_angle  =         1.0128 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       739.2367 
-E_coul   =     27041.4203 E_long   =    -31740.6435 Press    =       147.7936 
-Volume   =     10889.1991 
----------------- Step  1165000 ----- CPU =   6348.0992 (sec) ----------------
-TotEng   =     -3264.6487 KinEng   =       661.5842 Temp     =       306.5577 
-PotEng   =     -3926.2329 E_bond   =         0.0696 E_angle  =         0.9280 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       732.5204 
-E_coul   =     27081.8202 E_long   =    -31741.5711 Press    =       213.3478 
-Volume   =     10912.5921 
----------------- Step  1170000 ----- CPU =   6375.9291 (sec) ----------------
-TotEng   =     -3271.1103 KinEng   =       647.0333 Temp     =       299.8153 
-PotEng   =     -3918.1436 E_bond   =         0.3726 E_angle  =         0.3383 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       681.4046 
-E_coul   =     27142.1745 E_long   =    -31742.4336 Press    =      -732.2940 
-Volume   =     10961.8772 
----------------- Step  1175000 ----- CPU =   6403.0654 (sec) ----------------
-TotEng   =     -3276.8463 KinEng   =       679.2931 Temp     =       314.7635 
-PotEng   =     -3956.1394 E_bond   =         0.2694 E_angle  =         0.4922 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       701.5563 
-E_coul   =     27084.9777 E_long   =    -31743.4350 Press    =      -837.9587 
-Volume   =     11114.8374 
----------------- Step  1180000 ----- CPU =   6430.1806 (sec) ----------------
-TotEng   =     -3283.0027 KinEng   =       641.0166 Temp     =       297.0273 
-PotEng   =     -3924.0193 E_bond   =         0.0155 E_angle  =         1.6496 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       702.6535 
-E_coul   =     27110.0369 E_long   =    -31738.3748 Press    =      -749.1566 
-Volume   =     11230.4745 
----------------- Step  1185000 ----- CPU =   6457.3016 (sec) ----------------
-TotEng   =     -3258.6016 KinEng   =       689.6511 Temp     =       319.5630 
-PotEng   =     -3948.2527 E_bond   =         0.2917 E_angle  =         0.5093 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       768.4661 
-E_coul   =     27025.6266 E_long   =    -31743.1464 Press    =       443.1918 
-Volume   =     10992.3074 
----------------- Step  1190000 ----- CPU =   6484.4390 (sec) ----------------
-TotEng   =     -3329.5598 KinEng   =       649.3858 Temp     =       300.9054 
-PotEng   =     -3978.9456 E_bond   =         0.2473 E_angle  =         2.5279 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       748.8340 
-E_coul   =     27009.1738 E_long   =    -31739.7286 Press    =      -359.5583 
-Volume   =     11242.5436 
----------------- Step  1195000 ----- CPU =   6511.6984 (sec) ----------------
-TotEng   =     -3291.8085 KinEng   =       689.0308 Temp     =       319.2756 
-PotEng   =     -3980.8393 E_bond   =         0.1927 E_angle  =         2.1268 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       799.3796 
-E_coul   =     26957.9750 E_long   =    -31740.5133 Press    =       912.1444 
-Volume   =     10980.7288 
-adapt  lambda = 0.6  q1 = -0.144  q2 = 0.036
----------------- Step  1200000 ----- CPU =   6539.5106 (sec) ----------------
-TotEng   =     -3340.0813 KinEng   =       651.1782 Temp     =       301.7359 
-PotEng   =     -3991.2595 E_bond   =         0.0610 E_angle  =         0.8759 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       802.8447 
-E_coul   =     26946.0749 E_long   =    -31741.1159 Press    =       669.6526 
-Volume   =     11097.8786 
----------------- Step  1205000 ----- CPU =   6565.3581 (sec) ----------------
-TotEng   =     -3332.4495 KinEng   =       651.0410 Temp     =       301.6723 
-PotEng   =     -3983.4905 E_bond   =         0.4455 E_angle  =         1.1936 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       763.4299 
-E_coul   =     26993.6187 E_long   =    -31742.1781 Press    =       -82.3029 
-Volume   =     10933.4293 
----------------- Step  1210000 ----- CPU =   6590.7797 (sec) ----------------
-TotEng   =     -3366.7074 KinEng   =       627.9388 Temp     =       290.9675 
-PotEng   =     -3994.6463 E_bond   =         0.4592 E_angle  =         1.3608 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       760.5754 
-E_coul   =     26986.8920 E_long   =    -31743.9336 Press    =       319.8718 
-Volume   =     10872.3084 
----------------- Step  1215000 ----- CPU =   6616.8552 (sec) ----------------
-TotEng   =     -3348.5612 KinEng   =       630.6632 Temp     =       292.2299 
-PotEng   =     -3979.2245 E_bond   =         0.0912 E_angle  =         0.9799 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       731.4426 
-E_coul   =     27031.9707 E_long   =    -31743.7090 Press    =      -901.7494 
-Volume   =     11192.4103 
----------------- Step  1220000 ----- CPU =   6642.6289 (sec) ----------------
-TotEng   =     -3326.4476 KinEng   =       642.4740 Temp     =       297.7026 
-PotEng   =     -3968.9216 E_bond   =         0.6497 E_angle  =         1.2762 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       730.1579 
-E_coul   =     27040.8864 E_long   =    -31741.8918 Press    =      -414.1583 
-Volume   =     11011.7590 
----------------- Step  1225000 ----- CPU =   6669.8260 (sec) ----------------
-TotEng   =     -3313.4410 KinEng   =       637.1978 Temp     =       295.2578 
-PotEng   =     -3950.6389 E_bond   =         0.1380 E_angle  =         1.6805 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       739.1282 
-E_coul   =     27048.9013 E_long   =    -31740.4869 Press    =      -640.1059 
-Volume   =     11387.1322 
----------------- Step  1230000 ----- CPU =   6697.4622 (sec) ----------------
-TotEng   =     -3341.9089 KinEng   =       646.1536 Temp     =       299.4077 
-PotEng   =     -3988.0625 E_bond   =         0.1589 E_angle  =         1.4546 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       768.3037 
-E_coul   =     26984.5350 E_long   =    -31742.5146 Press    =       158.0704 
-Volume   =     11083.8826 
----------------- Step  1235000 ----- CPU =   6725.1871 (sec) ----------------
-TotEng   =     -3320.9957 KinEng   =       658.7408 Temp     =       305.2402 
-PotEng   =     -3979.7365 E_bond   =         0.2131 E_angle  =         1.0962 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       771.1157 
-E_coul   =     26987.1061 E_long   =    -31739.2675 Press    =       251.7259 
-Volume   =     11075.6234 
----------------- Step  1240000 ----- CPU =   6752.4733 (sec) ----------------
-TotEng   =     -3272.6823 KinEng   =       648.9115 Temp     =       300.6856 
-PotEng   =     -3921.5938 E_bond   =         0.1256 E_angle  =         1.3533 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       734.1112 
-E_coul   =     27083.9984 E_long   =    -31741.1823 Press    =        23.2190 
-Volume   =     11080.3345 
----------------- Step  1245000 ----- CPU =   6780.0400 (sec) ----------------
-TotEng   =     -3325.8414 KinEng   =       616.3810 Temp     =       285.6120 
-PotEng   =     -3942.2224 E_bond   =         0.1924 E_angle  =         2.0046 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       805.6314 
-E_coul   =     26991.9598 E_long   =    -31742.0105 Press    =      1459.0501 
-Volume   =     10851.3297 
----------------- Step  1250000 ----- CPU =   6807.7188 (sec) ----------------
-TotEng   =     -3270.9883 KinEng   =       679.7603 Temp     =       314.9800 
-PotEng   =     -3950.7486 E_bond   =         0.4275 E_angle  =         0.8154 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       735.8884 
-E_coul   =     27052.4303 E_long   =    -31740.3102 Press    =      -113.4267 
-Volume   =     11096.7711 
----------------- Step  1255000 ----- CPU =   6835.0183 (sec) ----------------
-TotEng   =     -3317.5900 KinEng   =       646.1773 Temp     =       299.4186 
-PotEng   =     -3963.7673 E_bond   =         0.2347 E_angle  =         1.8932 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       804.0596 
-E_coul   =     26970.1727 E_long   =    -31740.1274 Press    =       597.8603 
-Volume   =     11215.0282 
----------------- Step  1260000 ----- CPU =   6862.4211 (sec) ----------------
-TotEng   =     -3328.3876 KinEng   =       639.6225 Temp     =       296.3813 
-PotEng   =     -3968.0101 E_bond   =         0.4655 E_angle  =         2.0773 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       752.0611 
-E_coul   =     27016.3441 E_long   =    -31738.9580 Press    =       317.0501 
-Volume   =     10974.9001 
----------------- Step  1265000 ----- CPU =   6889.5190 (sec) ----------------
-TotEng   =     -3229.3986 KinEng   =       673.1428 Temp     =       311.9136 
-PotEng   =     -3902.5414 E_bond   =         0.5949 E_angle  =         1.0042 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       763.2829 
-E_coul   =     27073.9794 E_long   =    -31741.4029 Press    =       661.4470 
-Volume   =     10975.1707 
----------------- Step  1270000 ----- CPU =   6918.1240 (sec) ----------------
-TotEng   =     -3356.8835 KinEng   =       642.7307 Temp     =       297.8216 
-PotEng   =     -3999.6141 E_bond   =         0.2573 E_angle  =         2.3329 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       738.3600 
-E_coul   =     27004.8076 E_long   =    -31745.3720 Press    =      -168.2214 
-Volume   =     10813.7198 
----------------- Step  1275000 ----- CPU =   6945.4208 (sec) ----------------
-TotEng   =     -3281.3893 KinEng   =       639.3542 Temp     =       296.2570 
-PotEng   =     -3920.7436 E_bond   =         0.2269 E_angle  =         2.5395 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       712.4750 
-E_coul   =     27104.6352 E_long   =    -31740.6202 Press    =      -533.3218 
-Volume   =     10989.6413 
----------------- Step  1280000 ----- CPU =   6973.1693 (sec) ----------------
-TotEng   =     -3334.2023 KinEng   =       646.3559 Temp     =       299.5014 
-PotEng   =     -3980.5582 E_bond   =         0.3829 E_angle  =         1.8949 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       745.0273 
-E_coul   =     27014.3144 E_long   =    -31742.1777 Press    =      -150.8644 
-Volume   =     10953.2265 
----------------- Step  1285000 ----- CPU =   7000.5771 (sec) ----------------
-TotEng   =     -3291.0439 KinEng   =       682.5176 Temp     =       316.2576 
-PotEng   =     -3973.5615 E_bond   =         0.5953 E_angle  =         1.4313 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       782.4588 
-E_coul   =     26982.4908 E_long   =    -31740.5377 Press    =       539.4951 
-Volume   =     11085.1183 
----------------- Step  1290000 ----- CPU =   7027.3590 (sec) ----------------
-TotEng   =     -3251.8250 KinEng   =       675.2891 Temp     =       312.9081 
-PotEng   =     -3927.1141 E_bond   =         0.7790 E_angle  =         1.2937 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       747.5115 
-E_coul   =     27064.0975 E_long   =    -31740.7958 Press    =       296.1572 
-Volume   =     11114.1048 
----------------- Step  1295000 ----- CPU =   7054.6279 (sec) ----------------
-TotEng   =     -3353.9002 KinEng   =       642.3720 Temp     =       297.6554 
-PotEng   =     -3996.2721 E_bond   =         0.8201 E_angle  =         0.7600 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       759.9011 
-E_coul   =     26985.0693 E_long   =    -31742.8226 Press    =      -155.4115 
-Volume   =     10922.5982 
-adapt  lambda = 0.65  q1 = -0.156  q2 = 0.039
----------------- Step  1300000 ----- CPU =   7081.7022 (sec) ----------------
-TotEng   =     -3321.4253 KinEng   =       616.1819 Temp     =       285.5197 
-PotEng   =     -3937.6072 E_bond   =         0.7222 E_angle  =         0.9021 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       753.5425 
-E_coul   =     27048.5340 E_long   =    -31741.3080 Press    =        97.0778 
-Volume   =     11066.1574 
----------------- Step  1305000 ----- CPU =   7107.4778 (sec) ----------------
-TotEng   =     -3274.6335 KinEng   =       668.3755 Temp     =       309.7046 
-PotEng   =     -3943.0090 E_bond   =         0.4478 E_angle  =         0.4106 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       742.9049 
-E_coul   =     27053.2858 E_long   =    -31740.0580 Press    =      -203.3015 
-Volume   =     11140.2237 
----------------- Step  1310000 ----- CPU =   7132.4319 (sec) ----------------
-TotEng   =     -3370.2664 KinEng   =       628.2346 Temp     =       291.1045 
-PotEng   =     -3998.5010 E_bond   =         0.5991 E_angle  =         2.0384 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       779.0634 
-E_coul   =     26963.9064 E_long   =    -31744.1083 Press    =       227.3852 
-Volume   =     10996.5411 
----------------- Step  1315000 ----- CPU =   7157.6727 (sec) ----------------
-TotEng   =     -3264.9503 KinEng   =       684.6398 Temp     =       317.2410 
-PotEng   =     -3949.5901 E_bond   =         0.5734 E_angle  =         0.5974 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       742.5418 
-E_coul   =     27047.0065 E_long   =    -31740.3091 Press    =       -53.8572 
-Volume   =     11116.2122 
----------------- Step  1320000 ----- CPU =   7183.4361 (sec) ----------------
-TotEng   =     -3325.3337 KinEng   =       636.7933 Temp     =       295.0704 
-PotEng   =     -3962.1270 E_bond   =         0.2803 E_angle  =         2.0851 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       751.8307 
-E_coul   =     27025.5524 E_long   =    -31741.8756 Press    =      -195.2843 
-Volume   =     11173.1478 
----------------- Step  1325000 ----- CPU =   7210.6033 (sec) ----------------
-TotEng   =     -3300.4001 KinEng   =       639.7867 Temp     =       296.4574 
-PotEng   =     -3940.1868 E_bond   =         0.2963 E_angle  =         1.8925 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       717.5225 
-E_coul   =     27082.1558 E_long   =    -31742.0539 Press    =        50.2610 
-Volume   =     10786.1861 
----------------- Step  1330000 ----- CPU =   7238.4087 (sec) ----------------
-TotEng   =     -3384.0093 KinEng   =       621.2372 Temp     =       287.8622 
-PotEng   =     -4005.2465 E_bond   =         0.8196 E_angle  =         1.5734 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       692.0943 
-E_coul   =     27042.6773 E_long   =    -31742.4111 Press    =     -1875.4813 
-Volume   =     11274.2162 
----------------- Step  1335000 ----- CPU =   7265.2498 (sec) ----------------
-TotEng   =     -3379.5408 KinEng   =       620.2135 Temp     =       287.3878 
-PotEng   =     -3999.7543 E_bond   =         0.7096 E_angle  =         1.2435 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       748.8161 
-E_coul   =     26991.7451 E_long   =    -31742.2687 Press    =      -385.1466 
-Volume   =     11005.2815 
----------------- Step  1340000 ----- CPU =   7292.3773 (sec) ----------------
-TotEng   =     -3342.6837 KinEng   =       615.6947 Temp     =       285.2940 
-PotEng   =     -3958.3785 E_bond   =         1.3046 E_angle  =         0.2929 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       677.7517 
-E_coul   =     27103.2124 E_long   =    -31740.9400 Press    =     -1508.7013 
-Volume   =     11084.7566 
----------------- Step  1345000 ----- CPU =   7319.4717 (sec) ----------------
-TotEng   =     -3254.9318 KinEng   =       641.8017 Temp     =       297.3911 
-PotEng   =     -3896.7335 E_bond   =         0.4114 E_angle  =         1.3944 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       728.5930 
-E_coul   =     27113.6942 E_long   =    -31740.8265 Press    =        85.3338 
-Volume   =     11105.3733 
----------------- Step  1350000 ----- CPU =   7346.8002 (sec) ----------------
-TotEng   =     -3353.8719 KinEng   =       623.4506 Temp     =       288.8878 
-PotEng   =     -3977.3225 E_bond   =         0.3949 E_angle  =         2.2115 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       777.6491 
-E_coul   =     26981.3783 E_long   =    -31738.9563 Press    =       393.6827 
-Volume   =     10803.9330 
----------------- Step  1355000 ----- CPU =   7374.2784 (sec) ----------------
-TotEng   =     -3325.7905 KinEng   =       644.2732 Temp     =       298.5363 
-PotEng   =     -3970.0637 E_bond   =         1.1333 E_angle  =         0.9280 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       762.7748 
-E_coul   =     27005.6327 E_long   =    -31740.5324 Press    =       189.4937 
-Volume   =     10958.5523 
----------------- Step  1360000 ----- CPU =   7401.2690 (sec) ----------------
-TotEng   =     -3217.7528 KinEng   =       665.2754 Temp     =       308.2681 
-PotEng   =     -3883.0283 E_bond   =         0.2456 E_angle  =         2.5143 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       780.8235 
-E_coul   =     27074.7950 E_long   =    -31741.4068 Press    =      1267.1332 
-Volume   =     11096.0444 
----------------- Step  1365000 ----- CPU =   7428.6513 (sec) ----------------
-TotEng   =     -3309.0672 KinEng   =       657.0867 Temp     =       304.4737 
-PotEng   =     -3966.1539 E_bond   =         1.0764 E_angle  =         2.5280 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       747.1531 
-E_coul   =     27026.3574 E_long   =    -31743.2688 Press    =       260.0508 
-Volume   =     10885.6848 
----------------- Step  1370000 ----- CPU =   7455.7218 (sec) ----------------
-TotEng   =     -3275.1721 KinEng   =       633.6952 Temp     =       293.6348 
-PotEng   =     -3908.8673 E_bond   =         0.6948 E_angle  =         1.8737 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       693.2418 
-E_coul   =     27136.3623 E_long   =    -31741.0399 Press    =      -744.9744 
-Volume   =     11058.0309 
----------------- Step  1375000 ----- CPU =   7483.3550 (sec) ----------------
-TotEng   =     -3288.6133 KinEng   =       674.6234 Temp     =       312.5997 
-PotEng   =     -3963.2367 E_bond   =         0.3221 E_angle  =         1.3543 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       755.2978 
-E_coul   =     27022.4542 E_long   =    -31742.6652 Press    =       414.0321 
-Volume   =     10907.3052 
----------------- Step  1380000 ----- CPU =   7510.9944 (sec) ----------------
-TotEng   =     -3300.0933 KinEng   =       657.6485 Temp     =       304.7340 
-PotEng   =     -3957.7418 E_bond   =         1.2502 E_angle  =         2.1792 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       762.7074 
-E_coul   =     27019.1938 E_long   =    -31743.0723 Press    =       496.9406 
-Volume   =     10814.6858 
----------------- Step  1385000 ----- CPU =   7538.2610 (sec) ----------------
-TotEng   =     -3319.5000 KinEng   =       635.0022 Temp     =       294.2404 
-PotEng   =     -3954.5022 E_bond   =         0.5196 E_angle  =         1.3701 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       725.0025 
-E_coul   =     27062.0784 E_long   =    -31743.4728 Press    =      -308.8739 
-Volume   =     11112.3503 
----------------- Step  1390000 ----- CPU =   7565.3347 (sec) ----------------
-TotEng   =     -3318.3020 KinEng   =       643.8400 Temp     =       298.3356 
-PotEng   =     -3962.1420 E_bond   =         1.1680 E_angle  =         1.1490 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       721.4492 
-E_coul   =     27054.9531 E_long   =    -31740.8614 Press    =      -473.0017 
-Volume   =     10942.5218 
----------------- Step  1395000 ----- CPU =   7592.3910 (sec) ----------------
-TotEng   =     -3239.3674 KinEng   =       643.7258 Temp     =       298.2827 
-PotEng   =     -3883.0932 E_bond   =         0.2258 E_angle  =         1.4860 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       680.9650 
-E_coul   =     27175.4138 E_long   =    -31741.1838 Press    =      -839.8894 
-Volume   =     11113.0638 
-adapt  lambda = 0.7  q1 = -0.168  q2 = 0.042
----------------- Step  1400000 ----- CPU =   7619.1973 (sec) ----------------
-TotEng   =     -3337.7955 KinEng   =       637.1956 Temp     =       295.2568 
-PotEng   =     -3974.9912 E_bond   =         0.8375 E_angle  =         1.7703 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       770.1046 
-E_coul   =     26993.2408 E_long   =    -31740.9443 Press    =       349.6955 
-Volume   =     10980.2158 
----------------- Step  1405000 ----- CPU =   7645.1213 (sec) ----------------
-TotEng   =     -3295.4581 KinEng   =       641.5477 Temp     =       297.2734 
-PotEng   =     -3937.0059 E_bond   =         1.0666 E_angle  =         0.9415 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       734.1260 
-E_coul   =     27069.7397 E_long   =    -31742.8797 Press    =       372.2692 
-Volume   =     10779.2018 
----------------- Step  1410000 ----- CPU =   7670.9594 (sec) ----------------
-TotEng   =     -3262.0895 KinEng   =       653.9556 Temp     =       303.0229 
-PotEng   =     -3916.0451 E_bond   =         0.5347 E_angle  =         1.5145 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       728.7181 
-E_coul   =     27094.0218 E_long   =    -31740.8342 Press    =      -258.1934 
-Volume   =     11108.8752 
----------------- Step  1415000 ----- CPU =   7696.4869 (sec) ----------------
-TotEng   =     -3246.9479 KinEng   =       666.6781 Temp     =       308.9181 
-PotEng   =     -3913.6260 E_bond   =         0.6594 E_angle  =         2.6786 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       717.0275 
-E_coul   =     27107.2779 E_long   =    -31741.2694 Press    =       -10.4779 
-Volume   =     10979.6389 
----------------- Step  1420000 ----- CPU =   7721.8645 (sec) ----------------
-TotEng   =     -3272.3248 KinEng   =       686.1649 Temp     =       317.9477 
-PotEng   =     -3958.4898 E_bond   =         0.9351 E_angle  =         1.2596 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       765.2028 
-E_coul   =     27017.2667 E_long   =    -31743.1540 Press    =       417.9996 
-Volume   =     11046.4489 
----------------- Step  1425000 ----- CPU =   7749.5189 (sec) ----------------
-TotEng   =     -3325.6657 KinEng   =       624.9324 Temp     =       289.5744 
-PotEng   =     -3950.5981 E_bond   =         0.2500 E_angle  =         1.8376 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       735.3781 
-E_coul   =     27054.8231 E_long   =    -31742.8868 Press    =       428.9249 
-Volume   =     10659.0913 
----------------- Step  1430000 ----- CPU =   7776.6245 (sec) ----------------
-TotEng   =     -3258.6240 KinEng   =       670.8535 Temp     =       310.8528 
-PotEng   =     -3929.4775 E_bond   =         0.5970 E_angle  =         0.9294 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       731.1838 
-E_coul   =     27078.8052 E_long   =    -31740.9930 Press    =      -293.1907 
-Volume   =     11318.5857 
----------------- Step  1435000 ----- CPU =   7803.8034 (sec) ----------------
-TotEng   =     -3342.8828 KinEng   =       614.9354 Temp     =       284.9421 
-PotEng   =     -3957.8181 E_bond   =         0.8371 E_angle  =         0.6746 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       730.8162 
-E_coul   =     27053.6670 E_long   =    -31743.8130 Press    =       418.5909 
-Volume   =     10642.6422 
----------------- Step  1440000 ----- CPU =   7831.9910 (sec) ----------------
-TotEng   =     -3259.5780 KinEng   =       633.6444 Temp     =       293.6113 
-PotEng   =     -3893.2224 E_bond   =         1.8787 E_angle  =         0.7920 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       712.9942 
-E_coul   =     27134.2148 E_long   =    -31743.1021 Press    =       -33.5964 
-Volume   =     11150.5285 
----------------- Step  1445000 ----- CPU =   7859.4256 (sec) ----------------
-TotEng   =     -3318.8487 KinEng   =       656.4507 Temp     =       304.1790 
-PotEng   =     -3975.2994 E_bond   =         0.5759 E_angle  =         0.6426 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       745.3072 
-E_coul   =     27019.3479 E_long   =    -31741.1729 Press    =      -119.3736 
-Volume   =     11075.0817 
----------------- Step  1450000 ----- CPU =   7886.5115 (sec) ----------------
-TotEng   =     -3328.2958 KinEng   =       659.7781 Temp     =       305.7208 
-PotEng   =     -3988.0739 E_bond   =         1.2488 E_angle  =         2.2241 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       738.2080 
-E_coul   =     27010.1902 E_long   =    -31739.9450 Press    =      -641.6638 
-Volume   =     11073.6466 
----------------- Step  1455000 ----- CPU =   7913.2767 (sec) ----------------
-TotEng   =     -3328.6969 KinEng   =       653.2047 Temp     =       302.6749 
-PotEng   =     -3981.9016 E_bond   =         0.7461 E_angle  =         1.9842 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       747.7060 
-E_coul   =     27011.9628 E_long   =    -31744.3007 Press    =      -100.6374 
-Volume   =     10926.9422 
----------------- Step  1460000 ----- CPU =   7940.4736 (sec) ----------------
-TotEng   =     -3263.7893 KinEng   =       631.4495 Temp     =       292.5942 
-PotEng   =     -3895.2388 E_bond   =         0.4090 E_angle  =         1.2068 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       782.5716 
-E_coul   =     27063.7415 E_long   =    -31743.1678 Press    =       950.0470 
-Volume   =     11196.3940 
----------------- Step  1465000 ----- CPU =   7967.0251 (sec) ----------------
-TotEng   =     -3342.7870 KinEng   =       625.7111 Temp     =       289.9352 
-PotEng   =     -3968.4981 E_bond   =         0.7276 E_angle  =         1.7130 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       749.1035 
-E_coul   =     27023.0020 E_long   =    -31743.0442 Press    =        35.5848 
-Volume   =     10906.6911 
----------------- Step  1470000 ----- CPU =   7994.1572 (sec) ----------------
-TotEng   =     -3278.4986 KinEng   =       630.0354 Temp     =       291.9390 
-PotEng   =     -3908.5339 E_bond   =         0.7919 E_angle  =         1.7751 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       744.7906 
-E_coul   =     27084.3975 E_long   =    -31740.2891 Press    =      -317.5109 
-Volume   =     11427.1024 
----------------- Step  1475000 ----- CPU =   8021.3328 (sec) ----------------
-TotEng   =     -3380.6273 KinEng   =       639.3194 Temp     =       296.2409 
-PotEng   =     -4019.9467 E_bond   =         0.5352 E_angle  =         2.7005 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       815.9826 
-E_coul   =     26899.6283 E_long   =    -31738.7933 Press    =       447.1146 
-Volume   =     11230.3227 
----------------- Step  1480000 ----- CPU =   8048.3933 (sec) ----------------
-TotEng   =     -3414.8441 KinEng   =       626.6257 Temp     =       290.3590 
-PotEng   =     -4041.4698 E_bond   =         0.2896 E_angle  =         2.5661 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       791.4202 
-E_coul   =     26908.0253 E_long   =    -31743.7711 Press    =       556.1708 
-Volume   =     10866.7661 
----------------- Step  1485000 ----- CPU =   8075.4557 (sec) ----------------
-TotEng   =     -3296.4528 KinEng   =       658.8590 Temp     =       305.2949 
-PotEng   =     -3955.3118 E_bond   =         1.3459 E_angle  =         0.9571 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       793.0921 
-E_coul   =     26990.9891 E_long   =    -31741.6960 Press    =      1448.8294 
-Volume   =     10806.8348 
----------------- Step  1490000 ----- CPU =   8102.8401 (sec) ----------------
-TotEng   =     -3283.4419 KinEng   =       668.7475 Temp     =       309.8770 
-PotEng   =     -3952.1894 E_bond   =         1.2833 E_angle  =         2.2137 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       740.2051 
-E_coul   =     27046.5012 E_long   =    -31742.3927 Press    =       628.9855 
-Volume   =     10718.0288 
----------------- Step  1495000 ----- CPU =   8131.1825 (sec) ----------------
-TotEng   =     -3249.3485 KinEng   =       652.1038 Temp     =       302.1648 
-PotEng   =     -3901.4523 E_bond   =         0.7830 E_angle  =         1.3550 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       748.8364 
-E_coul   =     27089.7113 E_long   =    -31742.1380 Press    =       130.3557 
-Volume   =     11122.7210 
-adapt  lambda = 0.75  q1 = -0.18  q2 = 0.045
----------------- Step  1500000 ----- CPU =   8158.4070 (sec) ----------------
-TotEng   =     -3345.1650 KinEng   =       632.5554 Temp     =       293.1066 
-PotEng   =     -3977.7203 E_bond   =         0.5328 E_angle  =         1.2104 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       743.8100 
-E_coul   =     27021.6915 E_long   =    -31744.9649 Press    =       185.6905 
-Volume   =     10827.0834 
----------------- Step  1505000 ----- CPU =   8184.2268 (sec) ----------------
-TotEng   =     -3356.8611 KinEng   =       638.5133 Temp     =       295.8674 
-PotEng   =     -3995.3744 E_bond   =         0.3164 E_angle  =         1.4629 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       750.4904 
-E_coul   =     26994.2269 E_long   =    -31741.8709 Press    =      -274.9885 
-Volume   =     11011.3832 
----------------- Step  1510000 ----- CPU =   8209.7919 (sec) ----------------
-TotEng   =     -3264.7092 KinEng   =       657.5692 Temp     =       304.6973 
-PotEng   =     -3922.2784 E_bond   =         0.3041 E_angle  =         2.4702 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       706.2806 
-E_coul   =     27111.5082 E_long   =    -31742.8414 Press    =      -187.9682 
-Volume   =     10927.1372 
----------------- Step  1515000 ----- CPU =   8235.2332 (sec) ----------------
-TotEng   =     -3339.9994 KinEng   =       626.8422 Temp     =       290.4593 
-PotEng   =     -3966.8416 E_bond   =         0.5534 E_angle  =         2.0982 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       744.8584 
-E_coul   =     27026.1277 E_long   =    -31740.4793 Press    =       100.8718 
-Volume   =     10840.9880 
----------------- Step  1520000 ----- CPU =   8261.0681 (sec) ----------------
-TotEng   =     -3272.2512 KinEng   =       642.9603 Temp     =       297.9280 
-PotEng   =     -3915.2115 E_bond   =         1.2007 E_angle  =         1.3120 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       772.5660 
-E_coul   =     27052.8958 E_long   =    -31743.1859 Press    =       823.5532 
-Volume   =     11016.7914 
----------------- Step  1525000 ----- CPU =   8288.8177 (sec) ----------------
-TotEng   =     -3321.9500 KinEng   =       643.5047 Temp     =       298.1802 
-PotEng   =     -3965.4547 E_bond   =         0.5927 E_angle  =         0.3605 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       804.0272 
-E_coul   =     26971.4148 E_long   =    -31741.8498 Press    =       772.5237 
-Volume   =     11110.3218 
----------------- Step  1530000 ----- CPU =   8316.1323 (sec) ----------------
-TotEng   =     -3360.6554 KinEng   =       636.2195 Temp     =       294.8045 
-PotEng   =     -3996.8750 E_bond   =         0.7981 E_angle  =         0.5705 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       765.3867 
-E_coul   =     26980.3214 E_long   =    -31743.9517 Press    =      -152.3108 
-Volume   =     11006.4919 
----------------- Step  1535000 ----- CPU =   8343.3690 (sec) ----------------
-TotEng   =     -3313.1967 KinEng   =       666.6414 Temp     =       308.9011 
-PotEng   =     -3979.8381 E_bond   =         1.1262 E_angle  =         0.9562 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       736.8698 
-E_coul   =     27023.3331 E_long   =    -31742.1234 Press    =      -408.2659 
-Volume   =     11068.0187 
----------------- Step  1540000 ----- CPU =   8371.1064 (sec) ----------------
-TotEng   =     -3237.3802 KinEng   =       658.2338 Temp     =       305.0052 
-PotEng   =     -3895.6140 E_bond   =         0.4659 E_angle  =         2.7845 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       665.5999 
-E_coul   =     27173.4730 E_long   =    -31737.9372 Press    =      -736.6780 
-Volume   =     10898.2196 
----------------- Step  1545000 ----- CPU =   8399.1267 (sec) ----------------
-TotEng   =     -3307.2401 KinEng   =       623.6958 Temp     =       289.0014 
-PotEng   =     -3930.9359 E_bond   =         1.3150 E_angle  =         1.6111 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       755.5992 
-E_coul   =     27052.9134 E_long   =    -31742.3747 Press    =       781.1830 
-Volume   =     10805.5328 
----------------- Step  1550000 ----- CPU =   8427.0093 (sec) ----------------
-TotEng   =     -3320.8660 KinEng   =       638.9799 Temp     =       296.0836 
-PotEng   =     -3959.8460 E_bond   =         0.6301 E_angle  =         2.1943 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       717.7784 
-E_coul   =     27060.8622 E_long   =    -31741.3109 Press    =      -538.9203 
-Volume   =     10821.1122 
----------------- Step  1555000 ----- CPU =   8454.2843 (sec) ----------------
-TotEng   =     -3265.6755 KinEng   =       664.3541 Temp     =       307.8412 
-PotEng   =     -3930.0296 E_bond   =         0.4226 E_angle  =         1.9918 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       724.9651 
-E_coul   =     27084.8721 E_long   =    -31742.2811 Press    =      -102.8115 
-Volume   =     10907.7282 
----------------- Step  1560000 ----- CPU =   8481.6574 (sec) ----------------
-TotEng   =     -3273.1593 KinEng   =       646.0304 Temp     =       299.3506 
-PotEng   =     -3919.1897 E_bond   =         1.1588 E_angle  =         1.1648 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       740.6872 
-E_coul   =     27078.6705 E_long   =    -31740.8711 Press    =       -80.2086 
-Volume   =     11024.3450 
----------------- Step  1565000 ----- CPU =   8509.3545 (sec) ----------------
-TotEng   =     -3270.6208 KinEng   =       653.2085 Temp     =       302.6767 
-PotEng   =     -3923.8292 E_bond   =         0.2792 E_angle  =         2.7830 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       777.6908 
-E_coul   =     27037.1409 E_long   =    -31741.7231 Press    =       876.2949 
-Volume   =     10910.6870 
----------------- Step  1570000 ----- CPU =   8536.5446 (sec) ----------------
-TotEng   =     -3325.9349 KinEng   =       646.3388 Temp     =       299.4935 
-PotEng   =     -3972.2736 E_bond   =         0.7875 E_angle  =         0.5667 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       787.1741 
-E_coul   =     26982.3365 E_long   =    -31743.1385 Press    =       425.8262 
-Volume   =     11124.1749 
----------------- Step  1575000 ----- CPU =   8563.8922 (sec) ----------------
-TotEng   =     -3311.5706 KinEng   =       642.8058 Temp     =       297.8564 
-PotEng   =     -3954.3764 E_bond   =         0.6817 E_angle  =         0.7578 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       688.0048 
-E_coul   =     27096.4970 E_long   =    -31740.3177 Press    =     -1382.2522 
-Volume   =     11027.7746 
----------------- Step  1580000 ----- CPU =   8591.4701 (sec) ----------------
-TotEng   =     -3281.9540 KinEng   =       684.2291 Temp     =       317.0507 
-PotEng   =     -3966.1831 E_bond   =         0.5997 E_angle  =         0.7839 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       728.0730 
-E_coul   =     27043.3525 E_long   =    -31738.9923 Press    =      -779.9540 
-Volume   =     11213.6112 
----------------- Step  1585000 ----- CPU =   8619.0329 (sec) ----------------
-TotEng   =     -3242.8287 KinEng   =       648.0810 Temp     =       300.3008 
-PotEng   =     -3890.9097 E_bond   =         0.7124 E_angle  =         0.5087 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       662.8121 
-E_coul   =     27185.8677 E_long   =    -31740.8105 Press    =     -1184.0377 
-Volume   =     11293.3578 
----------------- Step  1590000 ----- CPU =   8646.4903 (sec) ----------------
-TotEng   =     -3277.3748 KinEng   =       666.6508 Temp     =       308.9054 
-PotEng   =     -3944.0256 E_bond   =         0.1946 E_angle  =         0.5970 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       721.9631 
-E_coul   =     27075.3094 E_long   =    -31742.0898 Press    =      -449.0253 
-Volume   =     11087.0834 
----------------- Step  1595000 ----- CPU =   8673.9330 (sec) ----------------
-TotEng   =     -3263.4050 KinEng   =       649.7336 Temp     =       301.0665 
-PotEng   =     -3913.1386 E_bond   =         0.8400 E_angle  =         2.7077 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       724.8821 
-E_coul   =     27100.9041 E_long   =    -31742.4725 Press    =       126.2520 
-Volume   =     10877.9606 
-adapt  lambda = 0.8  q1 = -0.192  q2 = 0.048
----------------- Step  1600000 ----- CPU =   8701.2761 (sec) ----------------
-TotEng   =     -3250.7396 KinEng   =       669.7291 Temp     =       310.3318 
-PotEng   =     -3920.4687 E_bond   =         0.6962 E_angle  =         0.7018 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       650.5556 
-E_coul   =     27171.2796 E_long   =    -31743.7019 Press    =     -1665.9809 
-Volume   =     11195.9641 
----------------- Step  1605000 ----- CPU =   8727.7138 (sec) ----------------
-TotEng   =     -3282.0729 KinEng   =       666.3034 Temp     =       308.7445 
-PotEng   =     -3948.3763 E_bond   =         0.2207 E_angle  =         0.9340 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       745.0397 
-E_coul   =     27048.7321 E_long   =    -31743.3027 Press    =       245.5216 
-Volume   =     10827.5646 
----------------- Step  1610000 ----- CPU =   8753.4822 (sec) ----------------
-TotEng   =     -3220.3464 KinEng   =       688.0942 Temp     =       318.8416 
-PotEng   =     -3908.4407 E_bond   =         0.6464 E_angle  =         1.0090 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       691.5504 
-E_coul   =     27140.8921 E_long   =    -31742.5385 Press    =      -583.0791 
-Volume   =     11056.1303 
----------------- Step  1615000 ----- CPU =   8779.3942 (sec) ----------------
-TotEng   =     -3297.6174 KinEng   =       656.5300 Temp     =       304.2158 
-PotEng   =     -3954.1475 E_bond   =         0.8971 E_angle  =         0.5458 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       745.6595 
-E_coul   =     27041.0626 E_long   =    -31742.3124 Press    =       179.0412 
-Volume   =     10993.8499 
----------------- Step  1620000 ----- CPU =   8804.9241 (sec) ----------------
-TotEng   =     -3338.7885 KinEng   =       607.4102 Temp     =       281.4552 
-PotEng   =     -3946.1987 E_bond   =         0.9123 E_angle  =         2.1515 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       744.5335 
-E_coul   =     27043.0688 E_long   =    -31736.8648 Press    =      -241.5570 
-Volume   =     11227.9030 
----------------- Step  1625000 ----- CPU =   8831.6418 (sec) ----------------
-TotEng   =     -3294.0897 KinEng   =       624.5277 Temp     =       289.3869 
-PotEng   =     -3918.6173 E_bond   =         0.2604 E_angle  =         2.2712 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       737.7590 
-E_coul   =     27082.0292 E_long   =    -31740.9371 Press    =       -47.3053 
-Volume   =     11112.4614 
----------------- Step  1630000 ----- CPU =   8859.5332 (sec) ----------------
-TotEng   =     -3317.2526 KinEng   =       642.2928 Temp     =       297.6187 
-PotEng   =     -3959.5454 E_bond   =         1.7470 E_angle  =         1.2989 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       737.7558 
-E_coul   =     27041.5839 E_long   =    -31741.9311 Press    =      -365.1603 
-Volume   =     11121.2676 
----------------- Step  1635000 ----- CPU =   8886.9293 (sec) ----------------
-TotEng   =     -3356.6019 KinEng   =       642.8444 Temp     =       297.8743 
-PotEng   =     -3999.4463 E_bond   =         0.2590 E_angle  =         1.2884 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       689.5352 
-E_coul   =     27051.3760 E_long   =    -31741.9049 Press    =     -1660.4330 
-Volume   =     11119.5193 
----------------- Step  1640000 ----- CPU =   8913.7959 (sec) ----------------
-TotEng   =     -3274.0205 KinEng   =       614.2550 Temp     =       284.6268 
-PotEng   =     -3888.2754 E_bond   =         0.5851 E_angle  =         1.1279 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       768.7373 
-E_coul   =     27084.8478 E_long   =    -31743.5735 Press    =       911.0706 
-Volume   =     11080.2210 
----------------- Step  1645000 ----- CPU =   8940.8963 (sec) ----------------
-TotEng   =     -3326.1006 KinEng   =       656.0583 Temp     =       303.9972 
-PotEng   =     -3982.1589 E_bond   =         0.7088 E_angle  =         0.6643 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       709.3621 
-E_coul   =     27052.5062 E_long   =    -31745.4002 Press    =      -765.8215 
-Volume   =     10948.6464 
----------------- Step  1650000 ----- CPU =   8967.9314 (sec) ----------------
-TotEng   =     -3326.9195 KinEng   =       640.8257 Temp     =       296.9389 
-PotEng   =     -3967.7452 E_bond   =         2.1768 E_angle  =         0.5854 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       770.2798 
-E_coul   =     26999.9878 E_long   =    -31740.7750 Press    =      1164.6287 
-Volume   =     10668.2662 
----------------- Step  1655000 ----- CPU =   8995.6020 (sec) ----------------
-TotEng   =     -3294.1071 KinEng   =       671.5255 Temp     =       311.1642 
-PotEng   =     -3965.6326 E_bond   =         1.7074 E_angle  =         1.7516 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       715.8796 
-E_coul   =     27057.2758 E_long   =    -31742.2470 Press    =      -703.7251 
-Volume   =     10975.0455 
----------------- Step  1660000 ----- CPU =   9023.8188 (sec) ----------------
-TotEng   =     -3283.6380 KinEng   =       679.8785 Temp     =       315.0347 
-PotEng   =     -3963.5165 E_bond   =         0.5767 E_angle  =         1.6123 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       756.0242 
-E_coul   =     27020.3325 E_long   =    -31742.0622 Press    =       459.7210 
-Volume   =     10962.7621 
----------------- Step  1665000 ----- CPU =   9051.0202 (sec) ----------------
-TotEng   =     -3376.6616 KinEng   =       618.8926 Temp     =       286.7758 
-PotEng   =     -3995.5542 E_bond   =         2.1128 E_angle  =         1.2483 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       710.5957 
-E_coul   =     27032.5741 E_long   =    -31742.0851 Press    =     -1623.8570 
-Volume   =     11178.8228 
----------------- Step  1670000 ----- CPU =   9078.1112 (sec) ----------------
-TotEng   =     -3322.2957 KinEng   =       627.3250 Temp     =       290.6831 
-PotEng   =     -3949.6207 E_bond   =         1.0414 E_angle  =         2.0675 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       693.1752 
-E_coul   =     27096.1217 E_long   =    -31742.0264 Press    =     -1104.9030 
-Volume   =     11131.2431 
----------------- Step  1675000 ----- CPU =   9105.5140 (sec) ----------------
-TotEng   =     -3386.8801 KinEng   =       656.4844 Temp     =       304.1946 
-PotEng   =     -4043.3645 E_bond   =         0.8850 E_angle  =         3.7450 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       816.4161 
-E_coul   =     26877.9055 E_long   =    -31742.3161 Press    =       819.2238 
-Volume   =     10749.2476 
----------------- Step  1680000 ----- CPU =   9132.4067 (sec) ----------------
-TotEng   =     -3291.9874 KinEng   =       670.2096 Temp     =       310.5544 
-PotEng   =     -3962.1969 E_bond   =         1.2786 E_angle  =         1.6475 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       755.1291 
-E_coul   =     27020.4145 E_long   =    -31740.6667 Press    =       -11.7377 
-Volume   =     11114.0334 
----------------- Step  1685000 ----- CPU =   9159.4681 (sec) ----------------
-TotEng   =     -3289.1361 KinEng   =       643.7646 Temp     =       298.3006 
-PotEng   =     -3932.9006 E_bond   =         1.7181 E_angle  =         3.6054 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       747.0999 
-E_coul   =     27056.5379 E_long   =    -31741.8620 Press    =       388.2544 
-Volume   =     10712.9806 
----------------- Step  1690000 ----- CPU =   9186.5128 (sec) ----------------
-TotEng   =     -3353.9799 KinEng   =       638.0864 Temp     =       295.6696 
-PotEng   =     -3992.0663 E_bond   =         1.1169 E_angle  =         2.3642 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       722.3010 
-E_coul   =     27028.8012 E_long   =    -31746.6496 Press    =      -709.9731 
-Volume   =     10816.0977 
----------------- Step  1695000 ----- CPU =   9214.4905 (sec) ----------------
-TotEng   =     -3299.5345 KinEng   =       641.1494 Temp     =       297.0889 
-PotEng   =     -3940.6839 E_bond   =         2.5632 E_angle  =         1.8462 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       717.1720 
-E_coul   =     27081.5186 E_long   =    -31743.7840 Press    =      -680.7639 
-Volume   =     11177.7932 
-adapt  lambda = 0.85  q1 = -0.204  q2 = 0.051
----------------- Step  1700000 ----- CPU =   9241.4052 (sec) ----------------
-TotEng   =     -3344.4979 KinEng   =       586.8425 Temp     =       271.9247 
-PotEng   =     -3931.3404 E_bond   =         2.4986 E_angle  =         1.8795 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       801.9996 
-E_coul   =     27005.2915 E_long   =    -31743.0095 Press    =      1134.7106 
-Volume   =     11144.1215 
----------------- Step  1705000 ----- CPU =   9266.6566 (sec) ----------------
-TotEng   =     -3273.0570 KinEng   =       630.2335 Temp     =       292.0308 
-PotEng   =     -3903.2905 E_bond   =         1.3093 E_angle  =         3.7181 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       699.3591 
-E_coul   =     27130.2550 E_long   =    -31737.9319 Press    =      -468.9740 
-Volume   =     11040.7881 
----------------- Step  1710000 ----- CPU =   9292.2714 (sec) ----------------
-TotEng   =     -3341.6943 KinEng   =       651.7198 Temp     =       301.9869 
-PotEng   =     -3993.4141 E_bond   =         3.2876 E_angle  =         1.2335 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       787.9507 
-E_coul   =     26956.2686 E_long   =    -31742.1545 Press    =       382.8114 
-Volume   =     10897.0774 
----------------- Step  1715000 ----- CPU =   9318.4253 (sec) ----------------
-TotEng   =     -3314.9907 KinEng   =       632.0179 Temp     =       292.8576 
-PotEng   =     -3947.0086 E_bond   =         2.1843 E_angle  =         1.0760 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       708.2481 
-E_coul   =     27083.6446 E_long   =    -31742.1616 Press    =      -840.4753 
-Volume   =     11197.1165 
----------------- Step  1720000 ----- CPU =   9343.9134 (sec) ----------------
-TotEng   =     -3291.1433 KinEng   =       638.3287 Temp     =       295.7819 
-PotEng   =     -3929.4720 E_bond   =         0.3611 E_angle  =         2.6361 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       778.9819 
-E_coul   =     27028.7016 E_long   =    -31740.1527 Press    =      1100.0247 
-Volume   =     10831.9532 
----------------- Step  1725000 ----- CPU =   9371.3738 (sec) ----------------
-TotEng   =     -3265.3700 KinEng   =       644.0159 Temp     =       298.4171 
-PotEng   =     -3909.3859 E_bond   =         1.0543 E_angle  =         2.0693 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       730.2585 
-E_coul   =     27097.7846 E_long   =    -31740.5527 Press    =       248.2863 
-Volume   =     10970.8985 
----------------- Step  1730000 ----- CPU =   9397.9025 (sec) ----------------
-TotEng   =     -3321.6739 KinEng   =       650.0304 Temp     =       301.2041 
-PotEng   =     -3971.7043 E_bond   =         1.1326 E_angle  =         0.9370 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       776.6267 
-E_coul   =     26991.9536 E_long   =    -31742.3543 Press    =       370.9957 
-Volume   =     11052.4194 
----------------- Step  1735000 ----- CPU =   9425.1719 (sec) ----------------
-TotEng   =     -3279.8672 KinEng   =       658.1066 Temp     =       304.9463 
-PotEng   =     -3937.9738 E_bond   =         0.6331 E_angle  =         2.8110 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       721.0743 
-E_coul   =     27079.3388 E_long   =    -31741.8309 Press    =         6.1742 
-Volume   =     10872.5133 
----------------- Step  1740000 ----- CPU =   9452.7221 (sec) ----------------
-TotEng   =     -3318.6969 KinEng   =       612.6673 Temp     =       283.8911 
-PotEng   =     -3931.3641 E_bond   =         1.1874 E_angle  =         2.8012 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       791.2208 
-E_coul   =     27014.5620 E_long   =    -31741.1356 Press    =       961.6831 
-Volume   =     11010.1971 
----------------- Step  1745000 ----- CPU =   9479.8264 (sec) ----------------
-TotEng   =     -3286.2267 KinEng   =       643.8020 Temp     =       298.3180 
-PotEng   =     -3930.0287 E_bond   =         0.3156 E_angle  =         1.2917 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       727.8600 
-E_coul   =     27084.3277 E_long   =    -31743.8237 Press    =      -125.4353 
-Volume   =     10923.9773 
----------------- Step  1750000 ----- CPU =   9507.3203 (sec) ----------------
-TotEng   =     -3233.5847 KinEng   =       671.0918 Temp     =       310.9632 
-PotEng   =     -3904.6765 E_bond   =         0.9461 E_angle  =         0.5587 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       671.9153 
-E_coul   =     27163.9139 E_long   =    -31742.0105 Press    =      -830.8400 
-Volume   =     10740.4021 
----------------- Step  1755000 ----- CPU =   9534.8077 (sec) ----------------
-TotEng   =     -3361.0623 KinEng   =       631.6734 Temp     =       292.6980 
-PotEng   =     -3992.7357 E_bond   =         0.5241 E_angle  =         1.6114 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       773.5886 
-E_coul   =     26974.7243 E_long   =    -31743.1841 Press    =       740.8877 
-Volume   =     10694.8199 
----------------- Step  1760000 ----- CPU =   9561.9745 (sec) ----------------
-TotEng   =     -3262.8649 KinEng   =       670.6155 Temp     =       310.7426 
-PotEng   =     -3933.4804 E_bond   =         0.6504 E_angle  =         2.1297 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       744.7037 
-E_coul   =     27059.4850 E_long   =    -31740.4492 Press    =         4.1460 
-Volume   =     11084.2632 
----------------- Step  1765000 ----- CPU =   9589.3599 (sec) ----------------
-TotEng   =     -3362.1902 KinEng   =       630.6838 Temp     =       292.2394 
-PotEng   =     -3992.8740 E_bond   =         1.7642 E_angle  =         0.5810 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       746.7664 
-E_coul   =     26998.4100 E_long   =    -31740.3957 Press    =        41.2656 
-Volume   =     10831.5999 
----------------- Step  1770000 ----- CPU =   9616.6197 (sec) ----------------
-TotEng   =     -3242.7814 KinEng   =       661.5622 Temp     =       306.5475 
-PotEng   =     -3904.3437 E_bond   =         0.7333 E_angle  =         2.0189 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       742.6969 
-E_coul   =     27091.4457 E_long   =    -31741.2385 Press    =       270.7477 
-Volume   =     11088.5169 
----------------- Step  1775000 ----- CPU =   9644.2643 (sec) ----------------
-TotEng   =     -3361.7576 KinEng   =       619.0674 Temp     =       286.8567 
-PotEng   =     -3980.8250 E_bond   =         2.0874 E_angle  =         0.8092 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       763.3002 
-E_coul   =     26995.3575 E_long   =    -31742.3793 Press    =       367.5126 
-Volume   =     10839.2946 
----------------- Step  1780000 ----- CPU =   9671.7574 (sec) ----------------
-TotEng   =     -3343.1413 KinEng   =       648.5328 Temp     =       300.5101 
-PotEng   =     -3991.6741 E_bond   =         1.2073 E_angle  =         3.4880 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       794.7658 
-E_coul   =     26954.4497 E_long   =    -31745.5849 Press    =       941.5814 
-Volume   =     10790.8135 
----------------- Step  1785000 ----- CPU =   9699.3412 (sec) ----------------
-TotEng   =     -3306.5713 KinEng   =       620.1236 Temp     =       287.3462 
-PotEng   =     -3926.6949 E_bond   =         1.0278 E_angle  =         2.6185 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       746.2431 
-E_coul   =     27064.4789 E_long   =    -31741.0633 Press    =      -131.3086 
-Volume   =     11277.2418 
----------------- Step  1790000 ----- CPU =   9726.0422 (sec) ----------------
-TotEng   =     -3305.3248 KinEng   =       620.9530 Temp     =       287.7305 
-PotEng   =     -3926.2778 E_bond   =         1.1949 E_angle  =         2.2597 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       681.4636 
-E_coul   =     27133.2054 E_long   =    -31744.4014 Press    =      -975.6871 
-Volume   =     10950.7282 
----------------- Step  1795000 ----- CPU =   9753.3234 (sec) ----------------
-TotEng   =     -3301.2212 KinEng   =       652.6189 Temp     =       302.4035 
-PotEng   =     -3953.8401 E_bond   =         2.2973 E_angle  =         1.0103 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       762.8615 
-E_coul   =     27024.2921 E_long   =    -31744.3013 Press    =       352.5576 
-Volume   =     11005.2270 
-adapt  lambda = 0.9  q1 = -0.216  q2 = 0.054
----------------- Step  1800000 ----- CPU =   9780.8104 (sec) ----------------
-TotEng   =     -3379.3908 KinEng   =       634.7985 Temp     =       294.1460 
-PotEng   =     -4014.1893 E_bond   =         2.4179 E_angle  =         0.3965 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       766.2167 
-E_coul   =     26961.5596 E_long   =    -31744.7800 Press    =       -49.4832 
-Volume   =     10941.0018 
----------------- Step  1805000 ----- CPU =   9806.2075 (sec) ----------------
-TotEng   =     -3243.2770 KinEng   =       677.0118 Temp     =       313.7064 
-PotEng   =     -3920.2887 E_bond   =         2.3630 E_angle  =         1.4040 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       785.8503 
-E_coul   =     27033.0973 E_long   =    -31743.0033 Press    =      1193.9034 
-Volume   =     10913.4504 
----------------- Step  1810000 ----- CPU =   9831.5586 (sec) ----------------
-TotEng   =     -3288.7390 KinEng   =       672.7867 Temp     =       311.7486 
-PotEng   =     -3961.5257 E_bond   =         1.9466 E_angle  =         1.1726 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       762.9870 
-E_coul   =     27016.2302 E_long   =    -31743.8622 Press    =       545.1610 
-Volume   =     10965.1848 
----------------- Step  1815000 ----- CPU =   9856.9177 (sec) ----------------
-TotEng   =     -3269.9450 KinEng   =       646.6111 Temp     =       299.6196 
-PotEng   =     -3916.5561 E_bond   =         1.6205 E_angle  =         1.5431 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       678.7666 
-E_coul   =     27142.5356 E_long   =    -31741.0219 Press    =     -1339.4612 
-Volume   =     11202.6310 
----------------- Step  1820000 ----- CPU =   9882.2502 (sec) ----------------
-TotEng   =     -3294.4987 KinEng   =       660.3231 Temp     =       305.9734 
-PotEng   =     -3954.8218 E_bond   =         0.6606 E_angle  =         1.4983 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       731.6073 
-E_coul   =     27052.1608 E_long   =    -31740.7488 Press    =      -824.0696 
-Volume   =     11385.3813 
----------------- Step  1825000 ----- CPU =   9908.9860 (sec) ----------------
-TotEng   =     -3357.1672 KinEng   =       631.8538 Temp     =       292.7816 
-PotEng   =     -3989.0210 E_bond   =         1.7848 E_angle  =         1.5751 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       805.3779 
-E_coul   =     26943.1130 E_long   =    -31740.8718 Press    =      1065.9162 
-Volume   =     10859.5895 
----------------- Step  1830000 ----- CPU =   9936.9599 (sec) ----------------
-TotEng   =     -3305.3174 KinEng   =       629.1116 Temp     =       291.5109 
-PotEng   =     -3934.4290 E_bond   =         2.1808 E_angle  =         0.9561 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       745.5322 
-E_coul   =     27060.8220 E_long   =    -31743.9202 Press    =       346.1526 
-Volume   =     11077.0374 
----------------- Step  1835000 ----- CPU =   9964.1520 (sec) ----------------
-TotEng   =     -3266.6282 KinEng   =       640.7885 Temp     =       296.9216 
-PotEng   =     -3907.4167 E_bond   =         1.0553 E_angle  =         2.3164 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       681.6001 
-E_coul   =     27150.7514 E_long   =    -31743.1400 Press    =      -441.8682 
-Volume   =     10824.3721 
----------------- Step  1840000 ----- CPU =   9991.2065 (sec) ----------------
-TotEng   =     -3356.9361 KinEng   =       646.0339 Temp     =       299.3522 
-PotEng   =     -4002.9700 E_bond   =         1.9056 E_angle  =         1.5813 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       771.4655 
-E_coul   =     26963.2706 E_long   =    -31741.1930 Press    =        25.6501 
-Volume   =     11054.3835 
----------------- Step  1845000 ----- CPU =  10018.6011 (sec) ----------------
-TotEng   =     -3284.3593 KinEng   =       629.3604 Temp     =       291.6262 
-PotEng   =     -3913.7197 E_bond   =         0.9225 E_angle  =         1.2858 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       666.6665 
-E_coul   =     27163.7650 E_long   =    -31746.3596 Press    =      -942.2594 
-Volume   =     10886.0566 
----------------- Step  1850000 ----- CPU =  10045.4212 (sec) ----------------
-TotEng   =     -3317.0569 KinEng   =       630.2441 Temp     =       292.0357 
-PotEng   =     -3947.3010 E_bond   =         0.2069 E_angle  =         1.1203 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       721.1931 
-E_coul   =     27072.5922 E_long   =    -31742.4135 Press    =      -239.6454 
-Volume   =     10949.3818 
----------------- Step  1855000 ----- CPU =  10072.1804 (sec) ----------------
-TotEng   =     -3340.7895 KinEng   =       644.9918 Temp     =       298.8693 
-PotEng   =     -3985.7812 E_bond   =         1.0922 E_angle  =         1.0956 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       731.4501 
-E_coul   =     27025.3692 E_long   =    -31744.7883 Press    =      -843.8049 
-Volume   =     11089.4619 
----------------- Step  1860000 ----- CPU =  10099.0997 (sec) ----------------
-TotEng   =     -3285.2091 KinEng   =       687.2632 Temp     =       318.4566 
-PotEng   =     -3972.4723 E_bond   =         0.5432 E_angle  =         1.1415 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       732.7270 
-E_coul   =     27038.7581 E_long   =    -31745.6421 Press    =       303.1647 
-Volume   =     10741.2666 
----------------- Step  1865000 ----- CPU =  10125.8721 (sec) ----------------
-TotEng   =     -3318.3288 KinEng   =       652.5997 Temp     =       302.3946 
-PotEng   =     -3970.9284 E_bond   =         1.3815 E_angle  =         0.5290 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       754.5626 
-E_coul   =     27014.1152 E_long   =    -31741.5168 Press    =       260.2012 
-Volume   =     10941.6639 
----------------- Step  1870000 ----- CPU =  10153.7053 (sec) ----------------
-TotEng   =     -3289.2074 KinEng   =       625.7927 Temp     =       289.9730 
-PotEng   =     -3915.0001 E_bond   =         2.4189 E_angle  =         0.8856 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       686.8424 
-E_coul   =     27137.8120 E_long   =    -31742.9591 Press    =     -1060.2243 
-Volume   =     10947.4942 
----------------- Step  1875000 ----- CPU =  10180.8223 (sec) ----------------
-TotEng   =     -3323.8430 KinEng   =       648.7087 Temp     =       300.5916 
-PotEng   =     -3972.5517 E_bond   =         0.9281 E_angle  =         1.5645 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       759.1121 
-E_coul   =     27008.5536 E_long   =    -31742.7100 Press    =       562.7126 
-Volume   =     10841.0076 
----------------- Step  1880000 ----- CPU =  10207.8314 (sec) ----------------
-TotEng   =     -3238.7717 KinEng   =       665.2029 Temp     =       308.2345 
-PotEng   =     -3903.9746 E_bond   =         0.4454 E_angle  =         1.9702 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       721.1218 
-E_coul   =     27113.6341 E_long   =    -31741.1461 Press    =        22.3276 
-Volume   =     10961.3074 
----------------- Step  1885000 ----- CPU =  10235.8468 (sec) ----------------
-TotEng   =     -3358.9538 KinEng   =       626.4589 Temp     =       290.2818 
-PotEng   =     -3985.4128 E_bond   =         1.0038 E_angle  =         3.3602 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       757.6881 
-E_coul   =     26992.8801 E_long   =    -31740.3449 Press    =      -341.3890 
-Volume   =     11156.7850 
----------------- Step  1890000 ----- CPU =  10262.9390 (sec) ----------------
-TotEng   =     -3256.3073 KinEng   =       642.4937 Temp     =       297.7118 
-PotEng   =     -3898.8010 E_bond   =         2.0823 E_angle  =         1.7688 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       738.9975 
-E_coul   =     27099.7756 E_long   =    -31741.4252 Press    =        -6.0569 
-Volume   =     11178.2326 
----------------- Step  1895000 ----- CPU =  10289.9011 (sec) ----------------
-TotEng   =     -3326.4808 KinEng   =       623.8377 Temp     =       289.0671 
-PotEng   =     -3950.3184 E_bond   =         1.0581 E_angle  =         2.3904 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       729.8927 
-E_coul   =     27059.1936 E_long   =    -31742.8532 Press    =      -204.6965 
-Volume   =     11000.5409 
-adapt  lambda = 0.95  q1 = -0.228  q2 = 0.057
----------------- Step  1900000 ----- CPU =  10317.1778 (sec) ----------------
-TotEng   =     -3286.5760 KinEng   =       643.2971 Temp     =       298.0840 
-PotEng   =     -3929.8731 E_bond   =         2.6296 E_angle  =         1.2645 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       773.5589 
-E_coul   =     27035.8737 E_long   =    -31743.1998 Press    =       341.1625 
-Volume   =     11290.1659 
----------------- Step  1905000 ----- CPU =  10342.3554 (sec) ----------------
-TotEng   =     -3335.2520 KinEng   =       643.3897 Temp     =       298.1270 
-PotEng   =     -3978.6418 E_bond   =         1.0212 E_angle  =         1.7510 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       765.8608 
-E_coul   =     26995.5657 E_long   =    -31742.8404 Press    =       156.5481 
-Volume   =     11193.3603 
----------------- Step  1910000 ----- CPU =  10368.0542 (sec) ----------------
-TotEng   =     -3306.2299 KinEng   =       650.8127 Temp     =       301.5665 
-PotEng   =     -3957.0426 E_bond   =         0.7387 E_angle  =         0.2715 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       711.8204 
-E_coul   =     27072.0316 E_long   =    -31741.9047 Press    =      -484.2644 
-Volume   =     11034.2901 
----------------- Step  1915000 ----- CPU =  10393.6522 (sec) ----------------
-TotEng   =     -3317.4912 KinEng   =       643.2238 Temp     =       298.0501 
-PotEng   =     -3960.7149 E_bond   =         1.9383 E_angle  =         0.7984 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       752.5727 
-E_coul   =     27027.1108 E_long   =    -31743.1351 Press    =       428.8970 
-Volume   =     10889.7679 
----------------- Step  1920000 ----- CPU =  10418.7999 (sec) ----------------
-TotEng   =     -3340.3485 KinEng   =       667.9981 Temp     =       309.5297 
-PotEng   =     -4008.3466 E_bond   =         1.0302 E_angle  =         1.0005 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       758.0416 
-E_coul   =     26977.9457 E_long   =    -31746.3646 Press    =      -382.9745 
-Volume   =     11102.5727 
----------------- Step  1925000 ----- CPU =  10445.8107 (sec) ----------------
-TotEng   =     -3338.7049 KinEng   =       650.0032 Temp     =       301.1915 
-PotEng   =     -3988.7082 E_bond   =         1.0602 E_angle  =         2.6289 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       771.3349 
-E_coul   =     26981.5269 E_long   =    -31745.2591 Press    =       105.8041 
-Volume   =     11051.4039 
----------------- Step  1930000 ----- CPU =  10473.2442 (sec) ----------------
-TotEng   =     -3260.9994 KinEng   =       681.0387 Temp     =       315.5724 
-PotEng   =     -3942.0382 E_bond   =         1.0075 E_angle  =         0.9071 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       720.6381 
-E_coul   =     27078.5238 E_long   =    -31743.1147 Press    =      -299.4053 
-Volume   =     11214.4700 
----------------- Step  1935000 ----- CPU =  10500.5836 (sec) ----------------
-TotEng   =     -3340.8805 KinEng   =       618.2927 Temp     =       286.4978 
-PotEng   =     -3959.1732 E_bond   =         2.4971 E_angle  =         1.0722 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       705.0732 
-E_coul   =     27076.0920 E_long   =    -31743.9077 Press    =     -1151.8788 
-Volume   =     11297.6871 
----------------- Step  1940000 ----- CPU =  10528.1724 (sec) ----------------
-TotEng   =     -3392.1657 KinEng   =       601.9735 Temp     =       278.9360 
-PotEng   =     -3994.1392 E_bond   =         1.0026 E_angle  =         1.5529 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       823.1434 
-E_coul   =     26923.6039 E_long   =    -31743.4419 Press    =      1050.3245 
-Volume   =     10961.5176 
----------------- Step  1945000 ----- CPU =  10555.7128 (sec) ----------------
-TotEng   =     -3283.1055 KinEng   =       648.3857 Temp     =       300.4419 
-PotEng   =     -3931.4912 E_bond   =         1.7477 E_angle  =         1.8281 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       728.3915 
-E_coul   =     27079.2444 E_long   =    -31742.7029 Press    =      -382.5958 
-Volume   =     11102.1756 
----------------- Step  1950000 ----- CPU =  10582.9537 (sec) ----------------
-TotEng   =     -3335.5167 KinEng   =       646.5703 Temp     =       299.6007 
-PotEng   =     -3982.0870 E_bond   =         1.8976 E_angle  =         1.2972 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       741.3831 
-E_coul   =     27018.7868 E_long   =    -31745.4516 Press    =      -149.1582 
-Volume   =     11075.7371 
----------------- Step  1955000 ----- CPU =  10610.7076 (sec) ----------------
-TotEng   =     -3325.8108 KinEng   =       651.1010 Temp     =       301.7001 
-PotEng   =     -3976.9118 E_bond   =         1.9090 E_angle  =         1.6890 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       740.0158 
-E_coul   =     27022.0533 E_long   =    -31742.5789 Press    =      -206.1182 
-Volume   =     10835.7466 
----------------- Step  1960000 ----- CPU =  10638.1205 (sec) ----------------
-TotEng   =     -3282.0081 KinEng   =       666.0533 Temp     =       308.6285 
-PotEng   =     -3948.0613 E_bond   =         2.0002 E_angle  =         1.0239 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       753.3049 
-E_coul   =     27040.9441 E_long   =    -31745.3344 Press    =       303.2342 
-Volume   =     10961.4636 
----------------- Step  1965000 ----- CPU =  10665.2890 (sec) ----------------
-TotEng   =     -3304.4436 KinEng   =       630.6296 Temp     =       292.2143 
-PotEng   =     -3935.0732 E_bond   =         3.0289 E_angle  =         1.1694 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       708.6839 
-E_coul   =     27095.4008 E_long   =    -31743.3563 Press    =      -362.8599 
-Volume   =     11024.9603 
----------------- Step  1970000 ----- CPU =  10692.4943 (sec) ----------------
-TotEng   =     -3228.0151 KinEng   =       672.7845 Temp     =       311.7476 
-PotEng   =     -3900.7996 E_bond   =         2.5756 E_angle  =         2.0596 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       703.0687 
-E_coul   =     27135.8541 E_long   =    -31744.3575 Press    =      -818.9083 
-Volume   =     11435.8073 
----------------- Step  1975000 ----- CPU =  10719.4302 (sec) ----------------
-TotEng   =     -3293.3720 KinEng   =       644.3172 Temp     =       298.5567 
-PotEng   =     -3937.6892 E_bond   =         1.0889 E_angle  =         1.3523 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       764.7819 
-E_coul   =     27037.1773 E_long   =    -31742.0896 Press    =       762.6747 
-Volume   =     10867.2982 
----------------- Step  1980000 ----- CPU =  10747.0685 (sec) ----------------
-TotEng   =     -3308.3514 KinEng   =       656.2095 Temp     =       304.0673 
-PotEng   =     -3964.5609 E_bond   =         0.4677 E_angle  =         0.5559 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       708.3085 
-E_coul   =     27069.7261 E_long   =    -31743.6190 Press    =      -708.3417 
-Volume   =     10918.0695 
----------------- Step  1985000 ----- CPU =  10774.3664 (sec) ----------------
-TotEng   =     -3337.5572 KinEng   =       613.3267 Temp     =       284.1967 
-PotEng   =     -3950.8840 E_bond   =         1.0137 E_angle  =         0.3443 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       706.6725 
-E_coul   =     27085.3336 E_long   =    -31744.2481 Press    =      -396.2724 
-Volume   =     10830.1771 
----------------- Step  1990000 ----- CPU =  10801.7363 (sec) ----------------
-TotEng   =     -3301.7712 KinEng   =       622.2473 Temp     =       288.3302 
-PotEng   =     -3924.0185 E_bond   =         1.3911 E_angle  =         1.2138 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       752.4093 
-E_coul   =     27063.2397 E_long   =    -31742.2724 Press    =       933.0119 
-Volume   =     10707.9977 
----------------- Step  1995000 ----- CPU =  10829.9137 (sec) ----------------
-TotEng   =     -3283.5610 KinEng   =       674.8298 Temp     =       312.6953 
-PotEng   =     -3958.3907 E_bond   =         3.4280 E_angle  =         1.6842 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       751.0602 
-E_coul   =     27030.2554 E_long   =    -31744.8187 Press    =      -172.7393 
-Volume   =     11183.7111 
-adapt  lambda = 1  q1 = -0.24  q2 = 0.06
----------------- Step  2000000 ----- CPU =  10857.0905 (sec) ----------------
-TotEng   =     -3318.4521 KinEng   =       662.2996 Temp     =       306.8892 
-PotEng   =     -3980.7517 E_bond   =         4.7589 E_angle  =         3.3067 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       770.7976 
-E_coul   =     26983.6971 E_long   =    -31743.3120 Press    =       217.9291 
-Volume   =     10848.0624 
-Loop time of 10857.1 on 12 procs (12 MPI x 1 OpenMP) for 2000000 steps with 1085 atoms
-
-Pair  time (%) = 7333.78 (67.5483)
-Bond  time (%) = 1.48827 (0.0137078)
-Kspce time (%) = 1750.97 (16.1275)
-Neigh time (%) = 139.228 (1.28237)
-Comm  time (%) = 619.275 (5.70388)
-Outpt time (%) = 0.058737 (0.000541001)
-Other time (%) = 1012.29 (9.32377)
-
-Nlocal:    90.4167 ave 105 max 79 min
-Histogram: 2 0 0 2 4 2 1 0 0 1
-Nghost:    3971.75 ave 4040 max 3921 min
-Histogram: 2 1 1 1 3 0 2 1 0 1
-Neighs:    34779.7 ave 39707 max 29889 min
-Histogram: 1 1 1 0 1 5 1 1 0 1
-
-Total # of neighbors = 417356
-Ave neighs/atom = 384.66
-Ave special neighs/atom = 2.00922
-Neighbor list builds = 80940
-Dangerous builds = 0
-
-# write_restart restart.*.lmp
-write_data data.*.lmp
-PPPM initialization ...
-  extracting TIP4P info from pair style
-  G vector (1/distance) = 0.28598
-  grid = 15 15 15
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.0144038
-  estimated relative force accuracy = 4.33768e-05
-  using double precision FFTs
-  3d grid and FFT values/proc = 2352 450
diff --git a/examples/USER/fep/CH4hyd/fdti10/fdti10.fep b/examples/USER/fep/CH4hyd/fdti10/fdti10.fep
new file mode 100644
index 0000000000..1063d0aa56
--- /dev/null
+++ b/examples/USER/fep/CH4hyd/fdti10/fdti10.fep
@@ -0,0 +1,23 @@
+# Time-averaged data for fix FEP
+# TimeStep c_FEP[1] c_FEP[2] c_FEP[3]
+100000 0.00659904 10879.6 11000.7
+200000 0.00581196 10894.3 11001
+300000 0.00530381 10911.1 11008.5
+400000 0.00475489 10897.5 10984.6
+500000 0.0038383 10964 11034.6
+600000 0.00310771 10922.8 10979.5
+700000 0.00269436 10969 11018.3
+800000 0.00176261 10975.4 11007.4
+900000 0.0014834 10959.9 10986.7
+1000000 -0.0011229 10980.5 10959
+1100000 -0.00224922 10997.8 10955.3
+1200000 -0.000865427 10992.1 10975.3
+1300000 -0.00552223 11107.7 11002.9
+1400000 -0.00744745 11156.9 11015.9
+1500000 -0.0179421 11320.5 10979.5
+1600000 -0.0194076 11310.1 10941.1
+1700000 -0.0241497 11435.9 10977.5
+1800000 -0.021435 11355.6 10952.8
+1900000 -0.0136374 11220.2 10966
+2000000 -0.00562975 11040.8 10936.9
+2100000 -0.000386831 10936.6 10929.5
diff --git a/examples/USER/fep/CH4hyd/fdti10/fdti10.lmp b/examples/USER/fep/CH4hyd/fdti10/fdti10.lmp
deleted file mode 100644
index 764cef4c77..0000000000
--- a/examples/USER/fep/CH4hyd/fdti10/fdti10.lmp
+++ /dev/null
@@ -1,22 +0,0 @@
-# Time-averaged data for fix FEP
-# TimeStep c_FEP[1] c_FEP[2]
-100000 0.00671766 0.988799
-200000 0.00591179 0.990139
-300000 0.00495535 0.991733
-400000 0.00428164 0.992859
-500000 0.00367253 0.993879
-600000 0.00334988 0.994424
-700000 0.00246906 0.995908
-800000 0.00139088 0.997725
-900000 0.000491084 0.99924
-1000000 0.000615407 0.999044
-1100000 -0.00172714 1.00302
-1200000 -0.00333962 1.00579
-1300000 -0.0040424 1.00699
-1400000 -0.0102385 1.01763
-1500000 -0.0173611 1.03006
-1600000 -0.0243837 1.04234
-1700000 -0.0211518 1.03654
-1800000 -0.0220119 1.03776
-1900000 -0.013304 1.02261
-2000000 -0.00648381 1.01095
diff --git a/examples/USER/fep/CH4hyd/fdti10/in.fdti10.lmp b/examples/USER/fep/CH4hyd/fdti10/in.fdti10.lmp
index c9fdc56a6f..72345b7e28 100644
--- a/examples/USER/fep/CH4hyd/fdti10/in.fdti10.lmp
+++ b/examples/USER/fep/CH4hyd/fdti10/in.fdti10.lmp
@@ -41,7 +41,7 @@ timestep 1.0
 
 velocity all create ${TK} 12345
 
-thermo_style multi
+thermo_style custom step etotal ke pe evdwl ecoul elong temp press density
 thermo 5000
 
 fix TPSTAT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 1000
@@ -60,8 +60,8 @@ fix ADAPT all adapt/fep 100000 &
   atom charge 2 v_q2 &
   after yes
 
-fix PRINT all print 100000 "adapt  lambda = ${lambda}  q1 = ${q1}  q2 = ${q2}"
-  
+thermo_style custom step etotal ke pe evdwl ecoul elong temp press density v_lambda v_q1 v_q2
+
 variable dlambda equal -0.002
 variable dq1 equal -0.24*v_dlambda
 variable dq2 equal  0.06*v_dlambda
@@ -69,14 +69,33 @@ variable dq2 equal  0.06*v_dlambda
 compute FEP all fep ${TK} &
   pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda &
   atom charge 1 v_dq1 &
-  atom charge 2 v_dq2
+  atom charge 2 v_dq2 &
+  volume yes
 
-fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fdti10.lmp
+fix FEP all ave/time 20 4000 100000 c_FEP[*] file fdti10.fep
 
-dump TRAJ all custom 20000 dump.lammpstrj id mol type element x y z ix iy iz
+dump TRAJ all custom 20000 dump.lammpstrj id mol type element xu yu zu
 dump_modify TRAJ element C H O H
 
 run 2000000
 
+unfix ADAPT
+
+# we don't want to evaluate the forward difference on the last point (lambda < 0)
+# so we simulate at 0.002 and perturb to 0.0
+variable lambda equal 0.002
+pair_coeff    1    3  lj/cut/tip4p/long/soft   0.1036   3.3279  ${lambda}  # C4H Ow
+pair_coeff    1    4  lj/cut/tip4p/long/soft   0.0000   1.0000  ${lambda}  # C4H Hw
+pair_coeff    2    3  lj/cut/tip4p/long/soft   0.0699   2.8126  ${lambda}  # H Ow
+pair_coeff    2    4  lj/cut/tip4p/long/soft   0.0000   1.0000  ${lambda}  # H Hw
+
+variable q1 equal -0.24*v_lambda
+variable q2 equal  0.06*v_lambda
+
+set type 1 charge ${q1}
+set type 2 charge ${q2}
+
+run 100000
+
 # write_restart restart.*.lmp
 write_data data.*.lmp
diff --git a/examples/USER/fep/CH4hyd/fdti10/log.fdti10 b/examples/USER/fep/CH4hyd/fdti10/log.fdti10
new file mode 100644
index 0000000000..55846c4c67
--- /dev/null
+++ b/examples/USER/fep/CH4hyd/fdti10/log.fdti10
@@ -0,0 +1,810 @@
+LAMMPS (24 Dec 2020)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/lammps/src/comm.cpp:94)
+  using 1 OpenMP thread(s) per MPI task
+# created by fftool
+
+print "Methane in TIP4P water"
+Methane in TIP4P water
+
+units real
+boundary p p p
+
+atom_style full
+bond_style harmonic
+angle_style harmonic
+special_bonds lj/coul 0.0 0.0 0.5
+
+read_data data.lmp
+Reading data file ...
+  orthogonal box = (-13.443762 -13.443762 -13.443762) to (13.443762 13.443762 13.443762)
+  2 by 2 by 3 MPI processor grid
+  reading atoms ...
+  1085 atoms
+  scanning bonds ...
+  1 = max bonds/atom
+  scanning angles ...
+  6 = max angles/atom
+  reading bonds ...
+  724 bonds
+  reading angles ...
+  366 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0.5     
+  special bond factors coul:  0        0        0.5     
+     4 = max # of 1-2 neighbors
+     3 = max # of 1-3 neighbors
+     3 = max # of 1-4 neighbors
+     4 = max # of special neighbors
+  special bonds CPU = 0.001 seconds
+  read_data CPU = 0.015 seconds
+
+pair_style hybrid   lj/cut/coul/long 10.0 10.0   lj/cut/tip4p/long/soft 3 4 2 2 0.125 1 0.5 10.0 10.0 10.0
+pair_modify tail no
+kspace_style pppm/tip4p 1.0e-4
+
+pair_coeff    1    1  lj/cut/coul/long    0.0660   3.5000  # C4H C4H
+pair_coeff    1    2  lj/cut/coul/long    0.0445   2.9580  # C4H H
+pair_coeff    2    2  lj/cut/coul/long    0.0300   2.5000  # H H
+pair_coeff    3    3  lj/cut/tip4p/long/soft   0.1628   3.1644  1.0  # Ow Ow
+pair_coeff    3    4  lj/cut/tip4p/long/soft   0.0000   1.0000  1.0  # Ow Hw
+pair_coeff    4    4  lj/cut/tip4p/long/soft   0.0000   1.0000  1.0  # Hw Hw
+
+pair_coeff    1    3  lj/cut/tip4p/long/soft   0.1036   3.3279  1.0  # C4H Ow
+pair_coeff    1    4  lj/cut/tip4p/long/soft   0.0000   1.0000  1.0  # C4H Hw
+pair_coeff    2    3  lj/cut/tip4p/long/soft   0.0699   2.8126  1.0  # H Ow
+pair_coeff    2    4  lj/cut/tip4p/long/soft   0.0000   1.0000  1.0  # H Hw
+
+variable TK equal 300.0
+variable PBAR equal 1.0
+
+fix SHAKE all shake 0.0001 20 0 b 2 a 2
+       0 = # of size 2 clusters
+       0 = # of size 3 clusters
+       0 = # of size 4 clusters
+     360 = # of frozen angles
+  find clusters CPU = 0.000 seconds
+
+neighbor 2.0 bin
+
+timestep 1.0
+
+velocity all create ${TK} 12345
+velocity all create 300 12345
+
+thermo_style custom step etotal ke pe evdwl ecoul elong temp press density
+thermo 5000
+
+fix TPSTAT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 1000
+fix TPSTAT all npt temp 300 ${TK} 100 iso ${PBAR} ${PBAR} 1000
+fix TPSTAT all npt temp 300 300 100 iso ${PBAR} ${PBAR} 1000
+fix TPSTAT all npt temp 300 300 100 iso 1 ${PBAR} 1000
+fix TPSTAT all npt temp 300 300 100 iso 1 1 1000
+
+run 100000
+PPPM initialization ...
+  extracting TIP4P info from pair style
+  using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339)
+  G vector (1/distance) = 0.27021504
+  grid = 15 15 15
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.025872736
+  estimated relative force accuracy = 7.7914976e-05
+  using double precision FFTW3
+  3d grid and FFT values/proc = 2352 450
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12.25
+  ghost atom cutoff = 12.25
+  binsize = 6.125, bins = 5 5 5
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair lj/cut/coul/long, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (2) pair lj/cut/tip4p/long/soft, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (3) neighbor class addition, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 10.87 | 10.88 | 10.90 Mbytes
+Step TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Density 
+       0    546.33019    647.43194   -101.10176   -205.36298    29920.627   -29816.534          300    788.91776   0.55642578 
+    5000   -3293.7887    627.99038   -3921.7791     719.6947    25372.789   -30015.189    290.99138   -479.95734    0.9593797 
+   10000   -3331.8077    662.98464   -3994.7923    713.75931    25307.342   -30018.317    307.20664   -898.12579   0.98999504 
+   15000   -3301.0664    627.03645   -3928.1029    713.74138    25370.946   -30014.046    290.54936    -109.9857   0.99219341 
+   20000   -3297.0753    653.68091   -3950.7562    690.09393    25371.803   -30016.409    302.89558   -1292.1349   0.97162179 
+   25000   -3275.1265    686.51678   -3961.6433    721.21849    25332.103   -30016.791    318.11071    -782.2511   0.96262585 
+   30000   -3319.4764    641.48819   -3960.9646    695.13846    25358.256   -30016.462    297.24585   -1032.3693   0.97723105 
+   35000   -3339.5958    640.96354   -3980.5593    746.14675    25286.621   -30016.405    297.00274   -144.41371   0.99597619 
+   40000   -3303.8432     650.4284   -3954.2716    763.59884    25292.808   -30013.426    301.38846    290.54097   0.97091267 
+   45000   -3288.6614    644.14778   -3932.8092    738.75427    25339.802   -30013.275    298.47822    203.13743   0.98353192 
+   50000   -3314.5145    647.31284   -3961.8273    734.66685    25319.659   -30017.097    299.94481   -575.98875   0.96495858 
+   55000   -3325.2116    627.09779   -3952.3094    758.50764    25300.029   -30012.977    290.57778    115.22411   0.96610359 
+   60000   -3279.2821    660.91919   -3940.2013    777.80296    25297.967     -30017.7    306.24957    512.56809   0.95818026 
+   65000   -3348.4144    627.03753   -3975.4519    663.13879    25377.083   -30017.103    290.54986   -1659.0852   0.99578827 
+   70000   -3217.4766    677.26277   -3894.7394    720.54024    25395.021   -30012.777    313.82269    375.82022   0.99971463 
+   75000    -3281.149    677.15421   -3958.3032    733.96553    25322.666   -30016.859    313.77238   -255.76801   0.98119917 
+   80000   -3305.1444    657.51092   -3962.6553    791.41752    25259.267   -30014.718    304.67029    1173.0658   0.99379829 
+   85000   -3304.8727     630.4153    -3935.288    735.79644    25341.978   -30016.371    292.11501   -267.42267   0.96149675 
+   90000   -3300.5216    656.36473   -3956.8864    760.14613    25296.025   -30017.438    304.13918     414.5575   0.98279507 
+   95000   -3278.8725    650.70078   -3929.5733    716.16787    25367.048    -30014.72    301.51468   -390.98983   0.97417615 
+  100000   -3294.7866    648.37071   -3943.1573    689.04498    25379.449   -30013.819      300.435   -1095.9528   0.98149922 
+Loop time of 688.088 on 12 procs for 100000 steps with 1085 atoms
+
+Performance: 12.557 ns/day, 1.911 hours/ns, 145.330 timesteps/s
+96.8% CPU use with 12 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 435.35     | 459.62     | 497.98     |  84.0 | 66.80
+Bond    | 0.082101   | 0.11327    | 0.23061    |  13.2 |  0.02
+Kspace  | 102.86     | 141.29     | 165.76     | 151.4 | 20.53
+Neigh   | 10.332     | 10.355     | 10.376     |   0.5 |  1.50
+Comm    | 28.944     | 31.778     | 33.101     |  28.5 |  4.62
+Output  | 0.0012362  | 0.0012819  | 0.0017332  |   0.4 |  0.00
+Modify  | 31.988     | 35.926     | 44.057     |  76.2 |  5.22
+Other   |            | 9.009      |            |       |  1.31
+
+Nlocal:        90.4167 ave         100 max          78 min
+Histogram: 1 0 0 3 1 2 0 1 2 2
+Nghost:        3899.33 ave        3973 max        3848 min
+Histogram: 2 1 2 2 1 0 2 0 0 2
+Neighs:       0.833333 ave          10 max           0 min
+Histogram: 11 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 10
+Ave neighs/atom = 0.0092165899
+Ave special neighs/atom = 2.0092166
+Neighbor list builds = 4057
+Dangerous builds = 1
+
+reset_timestep 0
+
+variable lambda equal ramp(1.0,0.0)
+variable q1 equal -0.24*v_lambda
+variable q2 equal  0.06*v_lambda
+
+fix ADAPT all adapt/fep 100000   pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_lambda   atom charge 1 v_q1   atom charge 2 v_q2   after yes
+
+thermo_style custom step etotal ke pe evdwl ecoul elong temp press density v_lambda v_q1 v_q2
+
+variable dlambda equal -0.002
+variable dq1 equal -0.24*v_dlambda
+variable dq2 equal  0.06*v_dlambda
+
+compute FEP all fep ${TK}   pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda   atom charge 1 v_dq1   atom charge 2 v_dq2   volume yes
+compute FEP all fep 300   pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda   atom charge 1 v_dq1   atom charge 2 v_dq2   volume yes
+
+fix FEP all ave/time 20 4000 100000 c_FEP[*] file fdti10.fep
+
+dump TRAJ all custom 20000 dump.lammpstrj id mol type element xu yu zu
+dump_modify TRAJ element C H O H
+
+run 2000000
+PPPM initialization ...
+  extracting TIP4P info from pair style
+  using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339)
+  G vector (1/distance) = 0.28556787
+  grid = 15 15 15
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.014632842
+  estimated relative force accuracy = 4.4066369e-05
+  using double precision FFTW3
+  3d grid and FFT values/proc = 2352 450
+FEP settings ...
+  temperature = 300.000000
+  tail no
+  lj/cut/tip4p/long/soft lambda 1-2 3-4
+  1-1 charge
+  2-2 charge
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12.25
+  ghost atom cutoff = 12.25
+  binsize = 6.125, bins = 4 4 4
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair lj/cut/coul/long, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (2) pair lj/cut/tip4p/long/soft, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (3) neighbor class addition, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 12.16 | 12.17 | 12.18 Mbytes
+Step TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Density v_lambda v_q1 v_q2 
+       0   -3294.6922    648.37071   -3943.0629    689.04498    27082.786   -31717.062      300.435   -1136.6197   0.98149922            1        -0.24         0.06 
+    5000   -3300.0855    688.75259   -3988.8381    720.09187    27007.194   -31718.806    319.14672    -490.2005   0.99596885       0.9975      -0.2394      0.05985 
+   10000   -3331.4444    652.57047   -3984.0149    770.13024    26964.178   -31720.156    302.38103    608.19798    0.9867963        0.995      -0.2388       0.0597 
+   15000   -3317.9366    623.85905   -3941.7956    734.96511    27038.729   -31718.813    289.07705   -68.894551   0.99620066       0.9925      -0.2382      0.05955 
+   20000   -3356.5017    622.48112   -3978.9828    791.34687    26946.421   -31718.414    288.43856    347.88492   0.95690123         0.99      -0.2376       0.0594 
+   25000   -3308.6241    637.21901   -3945.8432    701.68867    27069.809   -31719.744    295.26764   -576.40592   0.97808938       0.9875       -0.237      0.05925 
+   30000   -3268.9616    646.30182   -3915.2635    692.86607    27107.067   -31719.486    299.47633    -627.1163   0.98270296        0.985      -0.2364       0.0591 
+   35000   -3353.5791    627.44774   -3981.0268    715.64502    27018.484   -31720.596    290.73993   -671.96581   0.97562727       0.9825      -0.2358      0.05895 
+   40000   -3366.3894    615.13583   -3981.5252    739.84021    26993.162   -31717.781    285.03498    71.956237    1.0028711         0.98      -0.2352       0.0588 
+   45000   -3278.7772    653.03561   -3931.8128     728.3238    27058.386   -31720.847    302.59657   -204.57499   0.98355616       0.9775      -0.2346      0.05865 
+   50000   -3328.0409    652.01796   -3980.0589    735.50885    26999.996   -31717.026    302.12502   -147.36813   0.99832388        0.975       -0.234       0.0585 
+   55000   -3320.7332    634.51016   -3955.2434    733.31216    27030.192   -31720.582    294.01245   -214.13289   0.97804272       0.9725      -0.2334      0.05835 
+   60000   -3265.0127    649.66719   -3914.6799    717.71007     27084.95   -31719.395    301.03574   -275.84112   0.97721238         0.97      -0.2328       0.0582 
+   65000   -3296.9453    667.09895   -3964.0443    713.15355    27038.116   -31717.446    309.11308   -775.40143    0.9596487       0.9675      -0.2322      0.05805 
+   70000   -3326.8176     610.1396   -3936.9572    759.12327    27019.426   -31720.267    282.71988     386.9984    0.9805237        0.965      -0.2316       0.0579 
+   75000   -3295.6213    619.43931   -3915.0606    744.41867    27057.616   -31720.379    287.02908    160.31549   0.96526127       0.9625       -0.231      0.05775 
+   80000   -3319.0003    642.16787   -3961.1682    698.26556    27056.473   -31718.957    297.56079   -812.57812   0.97915775         0.96      -0.2304       0.0576 
+   85000   -3275.3452    671.73859   -3947.0838    734.53053    27033.862   -31718.806    311.26295    555.74464    1.0247379       0.9575      -0.2298      0.05745 
+   90000   -3353.1322    603.88322   -3957.0155    762.05179    26995.621   -31717.378    279.82086    84.455754   0.97122429        0.955      -0.2292       0.0573 
+   95000   -3310.0949    630.02684   -3940.1218    661.29743    27115.782   -31720.067    291.93501   -1117.7295   0.99837384       0.9525      -0.2286      0.05715 
+  100000   -3287.7733    633.81565   -3921.5889    687.00844    27108.543   -31719.948    293.69063   -1082.8287   0.97122457         0.95       -0.228        0.057 
+  105000   -3320.9973    642.25999   -3963.2573    771.15562    26984.002    -31720.37    297.60348    494.27724   0.97939567       0.9475      -0.2274      0.05685 
+  110000   -3271.2503    682.46763   -3953.7179    717.72459    27040.506   -31715.648    316.23446    139.98334    1.0061057        0.945      -0.2268       0.0567 
+  115000   -3230.6271     657.8128   -3888.4399    704.94943     27121.81   -31718.884    304.81017   -175.18562   0.98938679       0.9425      -0.2262      0.05655 
+  120000   -3354.4761    646.55896   -4001.0351    737.80008     26979.08   -31719.117    299.59549   -687.78242   0.97356203         0.94      -0.2256       0.0564 
+  125000   -3307.9326    651.94271   -3959.8753    767.93628    26986.225   -31715.772    302.09015    674.48659   0.99075217       0.9375       -0.225      0.05625 
+  130000   -3252.6616    653.33949   -3906.0011    737.70688    27069.103    -31715.61    302.73737    61.502238   0.95074576        0.935      -0.2244       0.0561 
+  135000   -3337.2068    624.11194   -3961.3188    726.10143    27027.534   -31718.691    289.19423   -399.06739     0.975193       0.9325      -0.2238      0.05595 
+  140000   -3273.2993    650.03446   -3923.3337    722.58849    27068.141    -31718.93    301.20593     109.7555    1.0125164         0.93      -0.2232       0.0558 
+  145000   -3361.1844     630.1629   -3991.3473    761.22674    26960.945   -31717.903    291.99806    98.529698    0.9842552       0.9275      -0.2226      0.05565 
+  150000   -3397.6956    620.04439     -4017.74    769.23302    26927.291   -31716.976    287.30945   -4.6260994   0.98671248        0.925       -0.222       0.0555 
+  155000   -3324.2698    633.84999   -3958.1198    762.57412    26996.897   -31721.318    293.70654    548.34435   0.98920982       0.9225      -0.2214      0.05535 
+  160000   -3343.9484    643.52355   -3987.4719    759.58357    26968.943   -31717.703    298.18897   -14.622864   0.98634427         0.92      -0.2208       0.0552 
+  165000     -3312.27    638.38126   -3950.6513    734.66797    27029.589   -31718.628    295.80619   -278.68476   0.97131029       0.9175      -0.2202      0.05505 
+  170000   -3304.1638    653.71924    -3957.883    758.71859    26998.407   -31717.699    302.91334     556.6553   0.99062914        0.915      -0.2196       0.0549 
+  175000   -3348.5751    636.35096    -3984.926    716.66884    27013.923   -31719.395    294.86542   -493.93923    1.0094499       0.9125       -0.219      0.05475 
+  180000   -3314.3089    642.35345   -3956.6623    746.03994    27014.289   -31719.309    297.64678    18.793089   0.98688216         0.91      -0.2184       0.0546 
+  185000   -3305.5307    656.49472   -3962.0254    698.68453    27053.976   -31718.699    304.19941   -655.04866    0.9953262       0.9075      -0.2178      0.05445 
+  190000   -3319.0075    628.14762   -3947.1551    760.10501    27010.832   -31719.877    291.06424    495.59849   0.99024489        0.905      -0.2172       0.0543 
+  195000   -3359.1251     645.3591   -4004.4842    706.03177    27003.968   -31717.297    299.03951    -987.2232    1.0030744       0.9025      -0.2166      0.05415 
+  200000   -3265.1994    653.17314   -3918.3725    745.43252    27051.185   -31716.468    302.66029    492.87431   0.98271789          0.9       -0.216        0.054 
+  205000   -3326.7435    634.62415   -3961.3677    733.67518    27021.402    -31718.37    294.06526   -610.98205   0.97647098       0.8975      -0.2154      0.05385 
+  210000   -3341.4069    629.61701   -3971.0239    788.26956    26951.424   -31717.953    291.74511    784.09039   0.98181574        0.895      -0.2148       0.0537 
+  215000   -3328.6327    629.18147   -3957.8142    741.68875    27018.252   -31720.903    291.54329   -389.24921   0.97384889       0.8925      -0.2142      0.05355 
+  220000   -3330.2335     631.1408   -3961.3743    711.41512    27041.269   -31717.027    292.45119   -529.07456   0.99951453         0.89      -0.2136       0.0534 
+  225000   -3279.1467    651.38387   -3930.5306     675.7848    27109.317    -31717.64     301.8312   -1355.4842   0.97063846       0.8875       -0.213      0.05325 
+  230000   -3258.5618    674.19802   -3932.7598    696.46848    27086.441   -31719.629    312.40257   -798.15463   0.98875283        0.885      -0.2124       0.0531 
+  235000   -3301.5452     661.5648     -3963.11    760.55878    26993.336    -31718.61    306.54873    388.65302   0.98559781       0.8825      -0.2118      0.05295 
+  240000    -3260.292    688.11931   -3948.4113    796.99706    26969.933    -31716.82    318.85327    1273.6638   0.98971045         0.88      -0.2112       0.0528 
+  245000   -3335.2668    650.00152   -3985.2683    732.51438    26997.569   -31719.222    301.19066   -527.33325   0.97446562       0.8775      -0.2106      0.05265 
+  250000   -3335.3004    634.43787   -3969.7383    693.40008    27051.388   -31715.921    293.97895   -775.65835     0.997393        0.875        -0.21       0.0525 
+  255000   -3308.9727    644.64293   -3953.6156    775.97061    26985.278   -31718.351    298.70766    735.72268   0.97151151       0.8725      -0.2094      0.05235 
+  260000   -3377.5078    607.25295   -3984.7607    756.34352    26972.957   -31717.896     281.3823    421.20354   0.99480934         0.87      -0.2088       0.0522 
+  265000   -3332.2782    635.01747   -3967.2957    774.98012    26971.131   -31718.281    294.24751    542.48287    0.9953591       0.8675      -0.2082      0.05205 
+  270000   -3300.1877    666.69132    -3966.879    740.28005    27005.011    -31716.98     308.9242    324.45834     1.010532        0.865      -0.2076       0.0519 
+  275000   -3310.6523     656.2584   -3966.9107    742.16026    27009.436   -31720.438    304.08991   -39.601026   0.99637116       0.8625       -0.207      0.05175 
+  280000   -3267.8018    673.29725   -3941.0991    718.41223    27057.428   -31719.711    311.98519   -199.35683   0.99136443         0.86      -0.2064       0.0516 
+  285000   -3331.8267    646.80574   -3978.6324    741.20142     26993.85   -31717.481    299.70984   -196.98987   0.98711039       0.8575      -0.2058      0.05145 
+  290000   -3290.9098    646.64126    -3937.551    712.52482    27064.101   -31718.746    299.63362    -716.1483    0.9903895        0.855      -0.2052       0.0513 
+  295000   -3292.3147    648.30694   -3940.6216    758.36829    27014.672   -31717.725    300.40545    146.02666    0.9770053       0.8525      -0.2046      0.05115 
+  300000   -3300.7153    652.90614   -3953.6214    717.51899    27044.806   -31718.801    302.53657   -465.46422   0.98995271         0.85       -0.204        0.051 
+  305000    -3302.312    661.21204    -3963.524    769.72588    26984.217   -31719.384    306.38527    592.72331   0.99013085       0.8475      -0.2034      0.05085 
+  310000   -3288.3629    640.87702     -3929.24    754.52854    27032.351   -31719.089    296.96265   -222.18249   0.95794412        0.845      -0.2028       0.0507 
+  315000   -3288.0534    665.74093   -3953.7943    747.86808    27017.145   -31719.985    308.48382    187.10954   0.98643537       0.8425      -0.2022      0.05055 
+  320000   -3334.9572     637.5192   -3972.4764     787.9527    26953.042   -31717.487    295.40674    855.44588   0.98641732         0.84      -0.2016       0.0504 
+  325000   -3356.6357    660.59505   -4017.2307    716.63049    26981.051   -31717.236    306.09938   -809.64248   0.99818007       0.8375       -0.201      0.05025 
+  330000   -3352.7362    640.12342   -3992.8596    820.05526    26903.626   -31719.646    296.61346     1388.801    1.0088247        0.835      -0.2004       0.0501 
+  335000   -3274.3109    658.23471   -3932.5456    760.70544    27023.794   -31720.422    305.00567    407.72655   0.98774503       0.8325      -0.1998      0.04995 
+  340000   -3354.4542    630.85037   -3985.3046      751.482    26980.613   -31718.962    292.31661   -5.4828109   0.99096195         0.83      -0.1992       0.0498 
+  345000    -3255.206    641.38727   -3896.5933    725.02817    27090.417   -31716.022    297.19908    582.06745   0.99135711       0.8275      -0.1986      0.04965 
+  350000   -3300.5992    659.81325   -3960.4125     756.1521    26998.118   -31718.581    305.73712   -15.759793    0.9852493        0.825       -0.198       0.0495 
+  355000   -3272.7741    673.31115   -3946.0853     724.9325    27041.246    -31716.53    311.99163   -465.84023   0.98346796       0.8225      -0.1974      0.04935 
+  360000   -3316.4624    636.58418   -3953.0466    678.09367    27083.497   -31717.658    294.97348   -1008.5738    1.0036987         0.82      -0.1968       0.0492 
+  365000   -3353.2831    645.10935   -3998.3924    787.81281    26931.519   -31720.031    298.92378    564.54056   0.99838552       0.8175      -0.1962      0.04905 
+  370000   -3375.9364    632.08068   -4008.0171    788.32243    26921.208    -31719.29     292.8867    335.67093   0.98590504        0.815      -0.1956       0.0489 
+  375000   -3305.9585    643.09855   -3949.0571    734.87072    27032.483   -31718.305    297.99204   -48.943059   0.97932246       0.8125       -0.195      0.04875 
+  380000   -3403.1596    637.43226   -4040.5919    805.97009    26865.157   -31713.387    295.36646    717.20217   0.99384486         0.81      -0.1944       0.0486 
+  385000   -3253.2212    660.85541   -3914.0766    767.86505    27035.577   -31719.487    306.22002    1366.7295    1.0003662       0.8075      -0.1938      0.04845 
+  390000   -3289.7017    657.72989   -3947.4316    690.39157    27080.017   -31718.561    304.77175   -981.64663   0.96730729        0.805      -0.1932       0.0483 
+  395000   -3289.8518     644.3778   -3934.2296    764.75672    27017.353   -31717.758    298.58481    1073.8997    1.0074155       0.8025      -0.1926      0.04815 
+  400000      -3293.4      645.472   -3938.8719     708.0972    27068.306    -31717.64    299.09182   -377.73344   0.98533131          0.8       -0.192        0.048 
+  405000   -3307.6858    634.79084   -3942.4766    705.85019    27069.269    -31720.03     294.1425   -417.62478     1.002253       0.7975      -0.1914      0.04785 
+  410000   -3282.4947     647.1551   -3929.6498    690.44433    27092.673   -31715.711    299.87172   -1242.5934   0.97458176        0.795      -0.1908       0.0477 
+  415000   -3284.3246    647.26602   -3931.5906    736.88174    27046.578   -31718.403    299.92312   -113.02277    0.9811474       0.7925      -0.1902      0.04755 
+  420000   -3299.3946    622.78267   -3922.1773    686.20311    27105.946   -31715.432    288.57829   -626.23965   0.99449551         0.79      -0.1896       0.0474 
+  425000   -3412.3617    623.83307   -4036.1948    824.47685    26857.329    -31719.39    289.06501    1166.0781   0.99740924       0.7875       -0.189      0.04725 
+  430000   -3411.8267    589.76522    -4001.592    748.53709    26963.944   -31715.989    273.27902   -223.85495   0.99194922        0.785      -0.1884       0.0471 
+  435000   -3305.3402    636.18525   -3941.5254    834.65339    26937.435   -31715.483    294.78863    2512.6652      1.01644       0.7825      -0.1878      0.04695 
+  440000   -3300.8529    636.86457   -3937.7175    715.03601     27064.88   -31718.729     295.1034   -480.87146   0.97545759         0.78      -0.1872       0.0468 
+  445000   -3259.8481    654.67849   -3914.5266    701.53877    27100.792   -31718.857    303.35783   -530.95303   0.97856514       0.7775      -0.1866      0.04665 
+  450000   -3289.9238     635.3445   -3925.2683    727.28583    27063.583   -31718.754    294.39905    15.183527   0.97717546        0.775       -0.186       0.0465 
+  455000   -3271.0718    667.79612   -3938.8679     728.6481     27047.46   -31718.474    309.43613  -0.21256998   0.98132438       0.7725      -0.1854      0.04635 
+  460000   -3337.1439     620.4872   -3957.6311    731.64444    27026.763    -31717.57    287.51464    322.54174    1.0049439         0.77      -0.1848       0.0462 
+  465000   -3256.3725    676.65293   -3933.0254     752.6354    27027.727   -31716.622     313.5401   -15.736186   0.96461875       0.7675      -0.1842      0.04605 
+  470000   -3223.6356    703.07486   -3926.7104    691.08916    27097.467   -31716.901    325.78321   -1112.7607   0.96079465        0.765      -0.1836       0.0459 
+  475000   -3286.4259    651.13873   -3937.5647    740.69676    27038.047   -31717.791    301.71761   -137.35156    0.9745921       0.7625       -0.183      0.04575 
+  480000   -3338.8198    675.91339   -4014.7332    790.63888    26912.947   -31719.477    313.19743    1105.6243    1.0067203         0.76      -0.1824       0.0456 
+  485000   -3232.2355    657.49504   -3889.7305    736.46595    27088.204   -31717.533    304.66293    113.10644   0.97852777       0.7575      -0.1818      0.04545 
+  490000    -3284.601    659.50855   -3944.1096    735.46156    27034.263   -31716.069    305.59593     490.9637   0.98096421        0.755      -0.1812       0.0453 
+  495000   -3328.7859     657.1297   -3985.9156    766.35013    26966.998   -31720.577    304.49364    150.53585   0.96609918       0.7525      -0.1806      0.04515 
+  500000   -3317.4216    623.67422   -3941.0958    782.24999    26989.668   -31714.939     288.9914    660.25771   0.97049434         0.75        -0.18        0.045 
+  505000   -3292.3569     653.2693   -3945.6262     776.9879     26989.41   -31716.644    302.70485    595.18362   0.98885391       0.7475      -0.1794      0.04485 
+  510000   -3348.6024    673.64405   -4022.2464    769.57837    26925.621   -31719.633    312.14588    257.14921    1.0097264        0.745      -0.1788       0.0447 
+  515000   -3299.5941    647.80943   -3947.4035    716.58962     27055.02   -31719.844    300.17491   -355.02487   0.98605457       0.7425      -0.1782      0.04455 
+  520000   -3333.9697    623.36833   -3957.3381    687.02024    27072.187   -31719.267    288.84966   -1148.0807   0.97927996         0.74      -0.1776       0.0444 
+  525000    -3324.049    609.89178   -3933.9408    703.07963    27079.227   -31717.927    282.60504   -700.51234   0.97508277       0.7375       -0.177      0.04425 
+  530000   -3359.6102    608.74633   -3968.3566    780.09186    26969.381   -31719.551    282.07428     261.9465   0.97712447        0.735      -0.1764       0.0441 
+  535000   -3327.1746     620.6261   -3947.8007    735.34773    27033.781    -31718.63      287.579   -226.42829     0.986783       0.7325      -0.1758      0.04395 
+  540000   -3300.6375    665.50059    -3966.138    716.02361     27036.12   -31720.637    308.37245   -810.62523   0.96944048         0.73      -0.1752       0.0438 
+  545000   -3282.4168    673.43853   -3955.8554    740.53214    27016.498    -31715.49    312.05065   -46.390742   0.98473067       0.7275      -0.1746      0.04365 
+  550000   -3253.3747    666.18414   -3919.5588    727.75268    27070.972   -31719.936    308.68919    61.701301    1.0012486        0.725       -0.174       0.0435 
+  555000   -3327.1657    638.65679   -3965.8225    747.67456    27002.921   -31719.492    295.93387    190.51934    1.0125493       0.7225      -0.1734      0.04335 
+  560000   -3214.0936    687.63388   -3901.7275    685.12831    27128.373   -31717.031    318.62834   -795.39618   0.97344842         0.72      -0.1728       0.0432 
+  565000   -3293.2307    638.56153   -3931.7922    715.08917    27067.944   -31716.984    295.88972   -423.33939   0.97415516       0.7175      -0.1722      0.04305 
+  570000   -3357.4064    630.74321   -3988.1496    760.90074     26967.68   -31718.592    292.26696    56.043723    0.9787336        0.715      -0.1716       0.0429 
+  575000   -3299.7027    642.32269   -3942.0254    806.99869    26969.269   -31720.377    297.63253    1554.6033   0.98590668       0.7125       -0.171      0.04275 
+  580000   -3297.1358    639.14999   -3936.2858    786.51091    26993.417   -31717.254     296.1624    960.38924   0.97805008         0.71      -0.1704       0.0426 
+  585000   -3208.4112    648.42026   -3856.8315    724.70123    27133.225   -31716.779    300.45795    102.05663   0.97335454       0.7075      -0.1698      0.04245 
+  590000   -3290.8485    629.78981   -3920.6383    717.84629    27075.194   -31715.634    291.82518   -171.83583   0.97896432        0.705      -0.1692       0.0423 
+  595000   -3206.7801    660.25683   -3867.0369    674.65076    27171.889   -31717.783    305.94266   -1189.2252   0.94879579       0.7025      -0.1686      0.04215 
+  600000    -3305.939    638.65147   -3944.5905     741.1204    27030.801   -31719.135     295.9314    270.83423   0.98807928          0.7       -0.168        0.042 
+  605000   -3301.4756    662.46616   -3963.9418    739.76554    27013.876   -31719.181    306.96639      151.755   0.99316984       0.6975      -0.1674      0.04185 
+  610000   -3344.3775    630.89942   -3975.2769    700.87995    27038.283   -31716.905    292.33934   -935.17358   0.97573862        0.695      -0.1668       0.0417 
+  615000   -3315.2211    662.59647   -3977.8176      760.449    26978.132   -31718.574    307.02678    65.388549   0.99338181       0.6925      -0.1662      0.04155 
+  620000   -3308.9829    633.74113    -3942.724    718.57254    27051.002   -31713.678     293.6561   -579.35312   0.97060185         0.69      -0.1656       0.0414 
+  625000   -3272.0339    673.24867   -3945.2826    779.02472    26991.056   -31716.966    311.96267    899.46896   0.98353673       0.6875       -0.165      0.04125 
+  630000   -3277.6844    664.63387   -3942.3183     730.4134    27043.465   -31717.722    307.97084   -300.75344   0.96413215        0.685      -0.1644       0.0411 
+  635000    -3322.011    645.12805   -3967.1391    772.57341    26977.716   -31718.891    298.93245    814.76773   0.99370054       0.6825      -0.1638      0.04095 
+  640000   -3327.9758    627.69539   -3955.6712    737.20577    27022.537   -31716.425    290.85469   -385.01911   0.97050556         0.68      -0.1632       0.0408 
+  645000   -3281.6356    654.12308   -3935.7587     784.2386    26990.651   -31711.729    303.10047    1034.3224   0.98508286       0.6775      -0.1626      0.04065 
+  650000   -3343.8094    629.66213   -3973.4715    718.85397    27023.219   -31716.847    291.76602   -771.06031   0.97280568        0.675       -0.162       0.0405 
+  655000    -3315.385    640.24286   -3955.6279    729.09398     27028.49   -31716.823     296.6688   -441.07826   0.96861558       0.6725      -0.1614      0.04035 
+  660000   -3274.5201    666.15301   -3940.6731    688.51465    27082.584   -31715.105    308.67477   -1039.0545   0.98374086         0.67      -0.1608       0.0402 
+  665000   -3235.5217    648.70133    -3884.223    692.15878    27136.945   -31717.625     300.5882   -763.86019   0.96974346       0.6675      -0.1602      0.04005 
+  670000   -3295.1621     634.5334   -3929.6955    711.17074    27071.253   -31716.938    294.02321   -534.68915   0.97924228        0.665      -0.1596       0.0399 
+  675000   -3313.7332    679.56161   -3993.2948    760.07227    26959.572   -31716.899     314.8879    -15.78162   0.99573423       0.6625       -0.159      0.03975 
+  680000   -3281.0618    670.35705   -3951.4189    751.26224    27010.326   -31716.422    310.62279    193.43924   0.97613333         0.66      -0.1584       0.0396 
+  685000     -3347.49    654.15452   -4001.6445    792.67229    26918.462   -31716.786    303.11504    230.34997   0.97059001       0.6575      -0.1578      0.03945 
+  690000   -3289.8493    653.23308   -3943.0824    746.39042    27022.276   -31715.537    302.68807   -203.71399   0.97556497        0.655      -0.1572       0.0393 
+  695000   -3365.4174    644.06881   -4009.4862    740.25562    26964.498   -31717.686    298.44163    -876.2946   0.97253096       0.6525      -0.1566      0.03915 
+  700000    -3336.211     632.1841   -3968.3951    759.48025     26983.73   -31717.539    292.93462   -73.481253   0.97421664         0.65       -0.156        0.039 
+  705000   -3337.0388    640.14533   -3977.1841    698.81224    27034.539   -31716.091    296.62361   -1218.7995   0.97037977       0.6475      -0.1554      0.03885 
+  710000   -3333.8323    639.09814   -3972.9304    685.07891    27055.078   -31716.776    296.13837   -1471.3109   0.98630432        0.645      -0.1548       0.0387 
+  715000   -3311.9627     625.5373      -3937.5     746.4228    27024.567    -31716.39     289.8547   -59.816889   0.98036812       0.6425      -0.1542      0.03855 
+  720000   -3262.8293    664.69308   -3927.5224    731.40969    27056.309   -31718.079    307.99828    42.239973   0.96852342         0.64      -0.1536       0.0384 
+  725000   -3370.6371    624.51649   -3995.1536    775.65953    26943.156   -31717.499    289.38168    174.93568   0.97166506       0.6375       -0.153      0.03825 
+  730000   -3296.0615    683.81537   -3979.8769    717.71673    27014.546   -31715.644    316.85896   -421.01809    0.9983505        0.635      -0.1524       0.0381 
+  735000   -3290.9217    674.45545   -3965.3771    725.01994    27023.233   -31717.035    312.52186    -669.0322   0.96561731       0.6325      -0.1518      0.03795 
+  740000   -3312.3064    641.28736   -3953.5938    735.34363    27023.177   -31714.685    297.15279   -24.805062   0.99130131         0.63      -0.1512       0.0378 
+  745000   -3298.9127    661.25452   -3960.1672    699.78633    27056.521   -31718.129    306.40495   -1261.8578   0.96125484       0.6275      -0.1506      0.03765 
+  750000   -3238.4762    644.00852   -3882.4847    678.10209    27150.111   -31712.559    298.41369   -1007.3246   0.97398345        0.625        -0.15       0.0375 
+  755000   -3302.7255     653.6095    -3956.335    764.99585    26995.553   -31719.549    302.86249    513.02607   0.99181209       0.6225      -0.1494      0.03735 
+  760000   -3358.2794    635.30038   -3993.5798    776.30055    26945.388   -31716.818    294.37861    328.43069   0.97298602         0.62      -0.1488       0.0372 
+  765000   -3296.3959    628.24184   -3924.6378    694.19102    27095.702   -31715.939     291.1079   -309.57674    1.0048006       0.6175      -0.1482      0.03705 
+  770000   -3311.8575    655.34858   -3967.2061    722.03986    27028.516   -31719.167    303.66833   -770.26238   0.97783596        0.615      -0.1476       0.0369 
+  775000   -3325.5742    647.92471   -3973.4989    764.63679    26974.586    -31714.65    300.22834    47.015598   0.97046645       0.6125       -0.147      0.03675 
+  780000    -3272.022    660.14999   -3932.1719    699.56818    27083.673   -31716.825    305.89315   -370.73172    1.0006904         0.61      -0.1464       0.0366 
+  785000   -3262.5568    653.46134   -3916.0182    729.35654    27070.597   -31717.584    302.79384    138.42754   0.98872139       0.6075      -0.1458      0.03645 
+  790000   -3297.4884    626.57681   -3924.0652    755.03497    27035.654   -31716.527    290.33638    401.37746   0.97880766        0.605      -0.1452       0.0363 
+  795000   -3383.4977    630.81721   -4014.3149    743.10026    26957.524    -31716.21    292.30124   -442.63417   0.98308838       0.6025      -0.1446      0.03615 
+  800000   -3248.6386     659.6927   -3908.3313    720.06686    27087.072    -31716.57    305.68126    57.764476   0.98470537          0.6       -0.144        0.036 
+  805000   -3307.0358    649.74884   -3956.7846    706.63686    27054.103    -31718.67    301.07358   -1128.0059   0.95620181       0.5975      -0.1434      0.03585 
+  810000   -3273.3635    691.99685   -3965.3604    791.99163    26958.576   -31719.145       320.65    1335.2445   0.99574159        0.595      -0.1428       0.0357 
+  815000   -3268.5624    676.02877   -3944.5911    749.28352    27019.919   -31716.491    313.25089    204.89586   0.99208879       0.5925      -0.1422      0.03555 
+  820000   -3312.6645    642.87467   -3955.5391     768.6364    26990.426   -31716.731     297.8883    946.71833   0.99788422         0.59      -0.1416       0.0354 
+  825000   -3282.9072    635.75309   -3918.6603    750.57332    27042.091   -31714.066    294.58838    171.43211   0.97423171       0.5875       -0.141      0.03525 
+  830000   -3290.5099    654.67155   -3945.1814      699.666    27067.034   -31714.074    303.35461   -1003.5177   0.97028933        0.585      -0.1404       0.0351 
+  835000   -3318.4599    651.28239   -3969.7423    874.22064    26868.888   -31715.424    301.78418    2802.9125    0.9870232       0.5825      -0.1398      0.03495 
+  840000   -3296.5794    656.34739   -3952.9267     720.6804    27042.326   -31718.605    304.13114   -177.27665   0.98154987         0.58      -0.1392       0.0348 
+  845000   -3270.4972    627.33593   -3897.8331    724.19452    27094.344   -31717.418    290.68813   -407.61531   0.96210504       0.5775      -0.1386      0.03465 
+  850000   -3286.3434    640.65217   -3926.9956    747.81961    27038.117   -31716.817    296.85846   -227.83805   0.95594382        0.575       -0.138       0.0345 
+  855000   -3260.0956    689.19902   -3949.2946    752.84259    27013.487   -31718.578    319.35357    262.77048     0.982052       0.5725      -0.1374      0.03435 
+  860000    -3322.918    653.03499    -3975.953    760.52269    26978.444   -31717.195    302.59628   -311.39729   0.95603235         0.57      -0.1368       0.0342 
+  865000   -3322.1942    645.90524   -3968.0995    731.48912    27015.394   -31717.226    299.29257   -504.93012   0.97828018       0.5675      -0.1362      0.03405 
+  870000   -3325.7267    600.92519   -3926.6519    770.72934    27017.468   -31718.011    278.45021    378.01829   0.96756102        0.565      -0.1356       0.0339 
+  875000   -3267.2622    664.74789   -3932.0101     766.5359     27016.96   -31716.834    308.02368     731.2994   0.98773709       0.5625       -0.135      0.03375 
+  880000   -3305.8777    631.17613   -3937.0538    660.96513    27117.042   -31717.047    292.46756   -1655.7311   0.97492107         0.56      -0.1344       0.0336 
+  885000   -3296.9651    653.81532   -3950.7804    709.45044    27057.162   -31718.682    302.95786   -624.61349   0.99092253       0.5575      -0.1338      0.03345 
+  890000    -3326.649    644.03979   -3970.6887    759.70094    26982.669    -31714.51    298.42818    208.04523    0.9924541        0.555      -0.1332       0.0333 
+  895000   -3292.6486    657.21466   -3949.8633    746.72529     27017.28    -31716.71    304.53301    347.64995    1.0067864       0.5525      -0.1326      0.03315 
+  900000   -3264.3681    656.31274   -3920.6809    724.57703     27068.79   -31716.583    304.11509   -24.769771   0.97999858         0.55       -0.132        0.033 
+  905000   -3308.1852    611.99068   -3920.1759    800.54836    26995.197   -31717.637    283.57761    1767.8762    1.0103284       0.5475      -0.1314      0.03285 
+  910000   -3252.9091     670.3254   -3923.2345    703.07755    27089.937   -31718.133    310.60812   -237.18056   0.99728464        0.545      -0.1308       0.0327 
+  915000   -3328.3751    629.34464   -3957.7197    757.54894    26999.308   -31716.764     291.6189    390.97906   0.99001759       0.5425      -0.1302      0.03255 
+  920000   -3292.0611    655.65137   -3947.7125    726.26701    27041.114   -31716.532    303.80863   -478.49253   0.97327785         0.54      -0.1296       0.0324 
+  925000   -3243.3174    658.19574   -3901.5132    657.81576    27154.492   -31716.941    304.98761   -1331.6656   0.96507801       0.5375       -0.129      0.03225 
+  930000   -3335.9806     604.1041   -3940.0847    777.25078    26995.155   -31715.532    279.92321    797.28166   0.99482914        0.535      -0.1284       0.0321 
+  935000   -3327.3092    660.30088   -3987.6101    790.52815    26937.914   -31718.469    305.96307     321.3484    0.9649638       0.5325      -0.1278      0.03195 
+  940000   -3275.7654    636.45455   -3912.2199    657.82941     27145.48   -31716.756    294.91341   -1552.3856   0.96648742         0.53      -0.1272       0.0318 
+  945000   -3256.7804    677.90233   -3934.6828    728.51149    27048.385   -31714.105    314.11904    192.75957   0.99836714       0.5275      -0.1266      0.03165 
+  950000   -3307.8999    659.64349   -3967.5434    801.49337    26946.018   -31717.664    305.65846    1041.3707   0.99702065        0.525       -0.126       0.0315 
+  955000   -3287.5038    630.83067   -3918.3345    721.24162    27077.665   -31719.624    292.30748   -204.51316    0.9797351       0.5225      -0.1254      0.03135 
+  960000   -3284.7534    623.00019   -3907.7536    747.82482    27060.072   -31717.468    288.67908    1066.3812    1.0335819         0.52      -0.1248       0.0312 
+  965000   -3244.9828    684.62433   -3929.6071    725.97752    27059.388   -31716.596    317.23381    102.25645   0.99060611       0.5175      -0.1242      0.03105 
+  970000   -3328.2298    652.25071   -3980.4805    765.06844    26968.794   -31716.095    302.23287    591.38892    1.0041871        0.515      -0.1236       0.0309 
+  975000   -3286.3527    621.58485   -3907.9375    748.68738    27057.889   -31715.882    288.02326    837.65754     1.011699       0.5125       -0.123      0.03075 
+  980000   -3334.7997    643.41995   -3978.2197    770.97978    26963.095   -31713.916    298.14097    682.18429   0.99625847         0.51      -0.1224       0.0306 
+  985000   -3300.6843    653.82597   -3954.5102    796.11416    26962.361   -31714.496     302.9628    1495.9574   0.99702365       0.5075      -0.1218      0.03045 
+  990000   -3319.6061    639.23416   -3958.8402    744.34545    27010.394   -31715.781     296.2014    163.21981    1.0040116        0.505      -0.1212       0.0303 
+  995000   -3354.1617    642.75326    -3996.915    732.01512    26987.485   -31719.362    297.83204   -113.79506    1.0091497       0.5025      -0.1206      0.03015 
+ 1000000   -3304.6519    646.68417   -3951.3361    724.49136    27034.758   -31713.679     299.6535   -537.33783   0.96997921          0.5        -0.12         0.03 
+ 1005000   -3266.4008    645.56605   -3911.9669    689.22408    27112.813   -31716.569     299.1354   -1196.5216   0.95589628       0.4975      -0.1194      0.02985 
+ 1010000   -3320.3109    649.03825   -3969.3491    755.57808    26990.268    -31717.84    300.74431    74.049998   0.98640601        0.495      -0.1188       0.0297 
+ 1015000   -3347.8136    635.62095   -3983.4345    703.68123    27027.704   -31716.979    294.52715   -1145.7374    0.9829886       0.4925      -0.1182      0.02955 
+ 1020000   -3317.8406    627.93136    -3945.772    681.57415     27085.95   -31715.025    290.96403   -1341.5404   0.97448345         0.49      -0.1176       0.0294 
+ 1025000   -3286.5701    662.13687    -3948.707    740.85353    27025.641   -31716.711    306.81381    129.77308   0.98727831       0.4875       -0.117      0.02925 
+ 1030000   -3355.0759    623.84948   -3978.9253    703.85199      27033.5   -31717.872    289.07261   -884.41722   0.99553076        0.485      -0.1164       0.0291 
+ 1035000   -3291.1352    662.52614   -3953.6613    760.52607    27002.239   -31718.187    306.99419    701.15536    1.0069514       0.4825      -0.1158      0.02895 
+ 1040000     -3275.29    656.24072   -3931.5307    738.03761    27044.698   -31716.896    304.08172    82.010727   0.98597023         0.48      -0.1152       0.0288 
+ 1045000   -3328.4333    648.63187   -3977.0651    745.00986    26993.672   -31717.589    300.55601   -37.201642   0.99495542       0.4775      -0.1146      0.02865 
+ 1050000   -3221.2866    673.34989   -3894.6365    603.74558    27216.133   -31717.879    312.00958   -2508.6816   0.97023684        0.475       -0.114       0.0285 
+ 1055000   -3303.3366    653.68691   -3957.0235    743.72481      27010.1   -31712.931    302.89836   -336.73433   0.95940979       0.4725      -0.1134      0.02835 
+ 1060000   -3229.4482    682.45181      -3911.9    716.98521    27085.851   -31717.446    316.22713   -360.61567    0.9822453         0.47      -0.1128       0.0282 
+ 1065000   -3330.9166    640.49533   -3971.4119    715.33659    27027.372   -31715.654    296.78579   -945.04065   0.97905827       0.4675      -0.1122      0.02805 
+ 1070000   -3313.4852    623.08304   -3936.5682    777.44816    26998.618   -31714.862    288.71747    187.60857    0.9669857        0.465      -0.1116       0.0279 
+ 1075000   -3293.7796    646.26393   -3940.0435     703.6532    27072.914   -31718.652    299.45878    -886.3194   0.98443637       0.4625       -0.111      0.02775 
+ 1080000   -3342.3421    673.86015   -4016.2023    811.96729    26887.889   -31717.277    312.24601    1403.9777    1.0024348         0.46      -0.1104       0.0276 
+ 1085000   -3295.5157    618.72135    -3914.237    721.18469    27079.749   -31717.511    286.69639   -198.74586   0.97992921       0.4575      -0.1098      0.02745 
+ 1090000   -3303.8518    677.77627   -3981.6281    753.61993    26981.916    -31718.85    314.06063    624.69068    1.0069586        0.455      -0.1092       0.0273 
+ 1095000   -3280.5485    651.62888   -3932.1773    769.40753    27011.857   -31714.815    301.94473    231.29485   0.97231654       0.4525      -0.1086      0.02715 
+ 1100000   -3351.1948    618.16834   -3969.3631    702.95677    27043.221   -31717.214    286.44015   -792.15494   0.98578817         0.45       -0.108        0.027 
+ 1105000    -3292.425    627.43778   -3919.8628    750.02648    27042.306   -31714.887    290.73532    420.81811   0.98684981       0.4475      -0.1074      0.02685 
+ 1110000   -3291.0929    640.64639   -3931.7393    722.78802    27056.826   -31713.309    296.85578   -639.84118   0.96449512        0.445      -0.1068       0.0267 
+ 1115000   -3335.2131    657.94668   -3993.1598    765.86223    26951.088   -31712.908    304.87221    160.82712   0.99621597       0.4425      -0.1062      0.02655 
+ 1120000   -3299.2368    649.08818    -3948.325    728.79605    27035.157   -31715.869    300.76745   -361.63192   0.98123687         0.44      -0.1056       0.0264 
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+ 1670000     -3290.79    637.69021   -3928.4802    700.32081    27081.091   -31712.466    295.48598   -1069.0971   0.96641143        0.165      -0.0396       0.0099 
+ 1675000   -3305.5875    621.22384   -3926.8113    695.99742    27090.166   -31715.288    287.85597    -1077.693   0.97177543       0.1625       -0.039      0.00975 
+ 1680000   -3268.9563    666.32635   -3935.2826    731.88233    27044.222   -31713.791    308.75509   -292.28331   0.97523238         0.16      -0.0384       0.0096 
+ 1685000   -3265.1149    639.41443   -3904.5293    721.62746    27086.503   -31716.035    296.28493    128.76044   0.99772509       0.1575      -0.0378      0.00945 
+ 1690000   -3326.8204    620.81306   -3947.6335    711.91766    27051.866   -31714.515    287.66563   -454.38876   0.98740179        0.155      -0.0372       0.0093 
+ 1695000   -3323.3897    684.06584   -4007.4555    744.82803    26961.661   -31715.201    316.97502   -679.14465   0.98094411       0.1525      -0.0366      0.00915 
+ 1700000   -3294.5706    653.01083   -3947.5814    781.85245    26983.199   -31713.887    302.58508    502.73081   0.97555506         0.15       -0.036        0.009 
+ 1705000   -3262.6576    685.19558   -3947.8532    757.26837    27012.265   -31718.135    317.49851    199.86853   0.97458873       0.1475      -0.0354      0.00885 
+ 1710000   -3255.8527    664.21235    -3920.065    703.16733    27091.894   -31717.024    307.77552   -355.94123   0.98084795        0.145      -0.0348       0.0087 
+ 1715000   -3287.5581    663.07942   -3950.6375     745.7211     27017.25   -31716.816    307.25056     114.0679   0.98657314       0.1425      -0.0342      0.00855 
+ 1720000   -3288.8458    658.50053   -3947.3463    690.29419    27077.889   -31717.344    305.12884   -1077.3116   0.98627147         0.14      -0.0336       0.0084 
+ 1725000   -3256.8223    656.34601   -3913.1683    768.47754    27032.602   -31715.721     304.1305    1023.5837    1.0029652       0.1375       -0.033      0.00825 
+ 1730000   -3346.7551    634.38611   -3981.1412    787.69666     26941.51   -31713.373    293.95496    464.32109    1.0083983        0.135      -0.0324       0.0081 
+ 1735000   -3294.4857    631.50013   -3925.9858    797.15264    26989.537   -31715.081    292.61769    835.64006   0.97238705       0.1325      -0.0318      0.00795 
+ 1740000   -3277.7412     645.9919   -3923.7331    727.45728    27061.304   -31714.776    299.33273    250.78941    0.9991219         0.13      -0.0312       0.0078 
+ 1745000   -3197.3765    716.79028   -3914.1668      734.244    27064.614   -31716.712    332.13851    19.166712   0.98333244       0.1275      -0.0306      0.00765 
+ 1750000   -3280.6313    622.07639   -3902.7076    700.86328    27106.933   -31712.398    288.25102   -658.71601   0.96809002        0.125        -0.03       0.0075 
+ 1755000   -3353.4925    658.66227   -4012.1548    757.72466    26942.913   -31715.245    305.20379     -343.411   0.98054785       0.1225      -0.0294      0.00735 
+ 1760000    -3269.008    691.45617   -3960.4641    748.05619    27002.818   -31713.225    320.39947   -167.78778    0.9720822         0.12      -0.0288       0.0072 
+ 1765000   -3312.1326    611.95973   -3924.0924    757.47097    27030.715   -31714.571    283.56327    594.93622   0.99970232       0.1175      -0.0282      0.00705 
+ 1770000   -3286.3959    628.16202   -3914.5579    717.36235    27083.618   -31717.665    291.07091   -696.94933   0.96376643        0.115      -0.0276       0.0069 
+ 1775000   -3349.2898    646.78418   -3996.0739    788.07114    26929.998   -31716.612    299.69985    582.27147   0.99837139       0.1125       -0.027      0.00675 
+ 1780000   -3347.1791    641.46049   -3988.6396    771.25773    26949.128   -31712.171    297.23301     78.03711   0.98201965         0.11      -0.0264       0.0066 
+ 1785000   -3399.4313    609.86503   -4009.2964    774.22094    26930.236   -31715.572    282.59265    18.158627   0.99130491       0.1075      -0.0258      0.00645 
+ 1790000   -3256.2797    680.01538   -3936.2951    772.26827    27002.742    -31713.66    315.09816    310.40267   0.97426571        0.105      -0.0252       0.0063 
+ 1795000   -3235.4884    688.93945   -3924.4278    732.98748    27057.009   -31716.446     319.2333    331.09084    1.0121548       0.1025      -0.0246      0.00615 
+ 1800000   -3219.9708     706.2187   -3926.1895    718.33138    27063.848   -31711.164    327.23997   -296.07765   0.98975934          0.1       -0.024        0.006 
+ 1805000   -3347.4225    630.49902   -3977.9215    790.79036    26943.342   -31714.525    292.15381    806.57337   0.98493764       0.0975      -0.0234      0.00585 
+ 1810000     -3316.95    672.66189   -3989.6119    701.96639    27021.379   -31715.012    311.69078   -1055.3668   0.98445711        0.095      -0.0228       0.0057 
+ 1815000   -3271.6474    640.25549   -3911.9029     731.4301    27070.097   -31714.358    296.67465    235.37666    1.0034769       0.0925      -0.0222      0.00555 
+ 1820000   -3268.5852      680.254   -3948.8392    698.09264    27066.868   -31716.458    315.20873   -1109.4344   0.96597756         0.09      -0.0216       0.0054 
+ 1825000   -3262.9465    630.22321   -3893.1697    726.12284    27094.819   -31716.584      292.026    581.49063    1.0165405       0.0875       -0.021      0.00525 
+ 1830000   -3325.4078     638.0573   -3963.4651    756.40841     26993.12   -31714.702    295.65608    457.52139    1.0060574        0.085      -0.0204       0.0051 
+ 1835000   -3290.2308    674.15556   -3964.3864    765.51879    26983.211   -31715.658     312.3829    413.34394   0.99030238       0.0825      -0.0198      0.00495 
+ 1840000   -3293.6063    667.63971    -3961.246    762.12518    26989.509   -31714.815    309.36366    251.72168   0.98152944         0.08      -0.0192       0.0048 
+ 1845000   -3284.2343    648.29591   -3932.5302    699.15751    27081.807   -31715.665    300.40034   -775.34257   0.98697792       0.0775      -0.0186      0.00465 
+ 1850000   -3318.1752     650.0401   -3968.2153    754.30022     26990.44   -31715.971    301.20854    31.798924   0.99366234        0.075       -0.018       0.0045 
+ 1855000   -3306.6157    643.15276   -3949.7685    706.55721    27057.479    -31715.55    298.01716   -517.28002    1.0016605       0.0725      -0.0174      0.00435 
+ 1860000   -3338.5777     667.1098   -4005.6875    791.29942    26914.244   -31714.244    309.11811    255.63501    0.9776517         0.07      -0.0168       0.0042 
+ 1865000   -3255.8144    682.49145   -3938.3059    787.02607    26989.795   -31716.255    316.24549    1264.0634   0.99887736       0.0675      -0.0162      0.00405 
+ 1870000   -3252.5858    652.25726    -3904.843    728.41299     27078.64   -31714.713     302.2359    -144.5641   0.96491991        0.065      -0.0156       0.0039 
+ 1875000   -3309.5832    657.30055   -3966.8837    757.25255    26988.913   -31716.067    304.57281   -98.604822   0.97743277       0.0625       -0.015      0.00375 
+ 1880000    -3291.493    627.19859   -3918.6916    813.07962    26981.192   -31715.581    290.62449    1806.5676   0.99104762         0.06      -0.0144       0.0036 
+ 1885000    -3281.941    687.05046   -3968.9915    763.18602    26982.454   -31716.979      318.358    417.67646   0.98625193       0.0575      -0.0138      0.00345 
+ 1890000   -3341.5498    656.97914   -3998.5289    745.15547    26970.163   -31715.423    304.42388   -504.08068   0.98243229        0.055      -0.0132       0.0033 
+ 1895000   -3301.6893    646.54019   -3948.2295    755.23573    27006.885   -31712.598    299.58679    376.14539    1.0048319       0.0525      -0.0126      0.00315 
+ 1900000    -3311.333    679.67795    -3991.011    789.29593    26931.648   -31715.122     314.9418     1037.345    1.0008807         0.05       -0.012        0.003 
+ 1905000   -3272.5003    668.40254   -3940.9029    718.08609    27055.948   -31716.781    309.71713   -286.48891    0.9881103       0.0475      -0.0114      0.00285 
+ 1910000   -3316.0584    632.02506   -3948.0835    717.60788    27049.658    -31715.89    292.86092   -677.83531   0.97723045        0.045      -0.0108       0.0027 
+ 1915000   -3290.6575    648.69049    -3939.348    758.99479    27016.633   -31716.858    300.58317    246.76601   0.96014992       0.0425      -0.0102      0.00255 
+ 1920000   -3337.0208    654.36708   -3991.3879     778.3941    26944.246    -31716.56    303.21353    139.89699   0.97481392         0.04      -0.0096       0.0024 
+ 1925000    -3308.835    651.31942   -3960.1544     747.1061    27005.987   -31715.946    301.80134      198.017    1.0050256       0.0375       -0.009      0.00225 
+ 1930000   -3267.2823    650.37412   -3917.6564    687.99454    27106.599   -31714.928    301.36332   -1038.4201    1.0011545        0.035      -0.0084       0.0021 
+ 1935000   -3236.5517    660.79742   -3897.3492    735.17944    27080.865    -31714.98    306.19315    447.84091   0.98014234       0.0325      -0.0078      0.00195 
+ 1940000   -3302.0749    666.44585   -3968.5207    714.39673    27032.752   -31716.425    308.81046   -473.87926   0.99447376         0.03      -0.0072       0.0018 
+ 1945000   -3289.2027    649.86308   -3939.0658    768.49924    27007.675   -31717.121    301.12651    762.21746   0.99009954       0.0275      -0.0066      0.00165 
+ 1950000    -3302.329    674.76941   -3977.0984    747.09562    26989.466   -31715.313    312.66734    54.832799   0.98726677        0.025       -0.006       0.0015 
+ 1955000   -3374.3031    630.83296    -4005.136    748.81361    26958.785   -31714.835    292.30855   -55.126833    1.0060118       0.0225      -0.0054      0.00135 
+ 1960000   -3310.8401    650.42767   -3961.2678    698.49943      27052.7   -31715.642    301.38813   -934.48079   0.99288724         0.02      -0.0048       0.0012 
+ 1965000   -3322.5064    642.37053   -3964.8769    716.05096     27034.95    -31717.88     297.6547   -665.83966   0.99509011       0.0175      -0.0042      0.00105 
+ 1970000   -3342.4338    651.08011   -3993.5139    736.17906    26984.325    -31715.44    301.69045    -270.5898    1.0014792        0.015      -0.0036       0.0009 
+ 1975000   -3214.2892    674.99303   -3889.2823    709.11194    27114.071   -31714.739    312.77096   -484.54747   0.97382166       0.0125       -0.003      0.00075 
+ 1980000    -3295.588    655.21711   -3950.8051    774.69267    26985.789   -31714.898    303.60741    87.748457   0.97621381         0.01      -0.0024       0.0006 
+ 1985000    -3294.657    629.82765   -3924.4846    768.55597    27021.837   -31717.283    291.84272    954.88617    1.0050703       0.0075      -0.0018      0.00045 
+ 1990000    -3257.912    660.54527   -3918.4573    722.75762    27072.838   -31716.199    306.07631   -423.44025   0.97598965        0.005      -0.0012       0.0003 
+ 1995000   -3329.3158    619.57927   -3948.8951    741.75692    27023.601   -31715.502    287.09393    82.743609   0.98909553       0.0025      -0.0006      0.00015 
+ 2000000   -3319.1334    640.84972   -3959.9831    743.80101    27008.342   -31715.397       296.95   -195.97682    0.9873309            0           -0            0 
+Loop time of 14386.5 on 12 procs for 2000000 steps with 1085 atoms
+
+Performance: 12.011 ns/day, 1.998 hours/ns, 139.019 timesteps/s
+97.0% CPU use with 12 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 8939.1     | 9597.8     | 10349      | 389.2 | 66.71
+Bond    | 1.9775     | 2.2715     | 2.7731     |  13.6 |  0.02
+Kspace  | 2301.1     | 3048.8     | 3700.5     | 686.9 | 21.19
+Neigh   | 203.77     | 204.32     | 204.78     |   2.4 |  1.42
+Comm    | 578.49     | 636.33     | 664.79     | 122.0 |  4.42
+Output  | 0.088503   | 0.089486   | 0.096517   |   0.7 |  0.00
+Modify  | 626.56     | 700.4      | 854.45     | 325.4 |  4.87
+Other   |            | 196.4      |            |       |  1.37
+
+Nlocal:        90.4167 ave         102 max          80 min
+Histogram: 1 2 0 3 0 2 1 1 1 1
+Nghost:        3928.08 ave        3982 max        3886 min
+Histogram: 2 1 2 1 1 1 2 0 0 2
+Neighs:       0.833333 ave           9 max           0 min
+Histogram: 10 1 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 10
+Ave neighs/atom = 0.0092165899
+Ave special neighs/atom = 2.0092166
+Neighbor list builds = 80758
+Dangerous builds = 0
+
+unfix ADAPT
+
+# we don't want to evaluate the forward difference on the last point (lambda < 0)
+# so we simulate at 0.002 and perturb to 0.0
+variable lambda equal 0.002
+pair_coeff    1    3  lj/cut/tip4p/long/soft   0.1036   3.3279  ${lambda}  # C4H Ow
+pair_coeff    1    3  lj/cut/tip4p/long/soft   0.1036   3.3279  0.002  
+pair_coeff    1    4  lj/cut/tip4p/long/soft   0.0000   1.0000  ${lambda}  # C4H Hw
+pair_coeff    1    4  lj/cut/tip4p/long/soft   0.0000   1.0000  0.002  
+pair_coeff    2    3  lj/cut/tip4p/long/soft   0.0699   2.8126  ${lambda}  # H Ow
+pair_coeff    2    3  lj/cut/tip4p/long/soft   0.0699   2.8126  0.002  
+pair_coeff    2    4  lj/cut/tip4p/long/soft   0.0000   1.0000  ${lambda}  # H Hw
+pair_coeff    2    4  lj/cut/tip4p/long/soft   0.0000   1.0000  0.002  
+
+variable q1 equal -0.24*v_lambda
+variable q2 equal  0.06*v_lambda
+
+set type 1 charge ${q1}
+set type 1 charge -0.00048
+Setting atom values ...
+  1 settings made for charge
+set type 2 charge ${q2}
+set type 2 charge 0.00012
+Setting atom values ...
+  4 settings made for charge
+
+run 100000
+PPPM initialization ...
+  extracting TIP4P info from pair style
+  using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339)
+  G vector (1/distance) = 0.28572351
+  grid = 15 15 15
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.014544297
+  estimated relative force accuracy = 4.3799718e-05
+  using double precision FFTW3
+  3d grid and FFT values/proc = 2352 450
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12.25
+  ghost atom cutoff = 12.25
+  binsize = 6.125, bins = 4 4 4
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair lj/cut/coul/long, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (2) pair lj/cut/tip4p/long/soft, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (3) neighbor class addition, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 12.16 | 12.17 | 12.19 Mbytes
+Step TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Density v_lambda v_q1 v_q2 
+ 2000000   -3319.1328    640.84972   -3959.9825    743.79732    27025.601   -31732.651       296.95   -153.27227    0.9873309        0.002     -0.00048      0.00012 
+ 2005000   -3283.8996    685.33413   -3969.2337      764.928     26993.84   -31730.689     317.5627    225.99264   0.97794586        0.002     -0.00048      0.00012 
+ 2010000   -3227.9075    692.45046   -3920.3579    798.82986    27008.309   -31729.352    320.86019    1561.2012   0.99509268        0.002     -0.00048      0.00012 
+ 2015000    -3255.238     668.8117   -3924.0497    753.37151    27054.962   -31734.297    309.90672    407.50637   0.99083174        0.002     -0.00048      0.00012 
+ 2020000   -3340.1741    625.58467   -3965.7587    710.42424    27052.685    -31731.31    289.87665   -979.40495   0.98006179        0.002     -0.00048      0.00012 
+ 2025000    -3350.103    639.39311   -3989.4961    744.84072     26996.29   -31733.423    296.27505   -296.42087   0.99515417        0.002     -0.00048      0.00012 
+ 2030000   -3288.7885    657.77484   -3946.5633    753.00498    27027.542   -31729.781    304.79258    264.89611    0.9951047        0.002     -0.00048      0.00012 
+ 2035000   -3261.5263    667.85244   -3929.3787    719.06031    27082.814    -31733.01    309.46223   -280.77376   0.98490386        0.002     -0.00048      0.00012 
+ 2040000   -3316.5843    633.08448   -3949.6688    767.42405    27013.876    -31733.03    293.35183    816.43931    1.0050073        0.002     -0.00048      0.00012 
+ 2045000   -3352.3827    636.19373   -3988.5764     730.4996    27013.807   -31734.426    294.79256   -543.47035   0.98951055        0.002     -0.00048      0.00012 
+ 2050000   -3238.0335    658.23704   -3896.2705    653.08945    27184.713   -31736.008    305.00675   -1029.0772    0.9934289        0.002     -0.00048      0.00012 
+ 2055000   -3274.7515    657.54245   -3932.2939    737.73204    27060.292   -31732.359     304.6849   -195.91627    0.9670004        0.002     -0.00048      0.00012 
+ 2060000   -3371.8161    616.58527   -3988.4014    794.03472    26948.692   -31733.986     285.7066    639.16124   0.98880156        0.002     -0.00048      0.00012 
+ 2065000   -3298.1579    639.17893   -3937.3369    712.31161    27080.323   -31732.063    296.17581   -732.97393   0.97558207        0.002     -0.00048      0.00012 
+ 2070000   -3282.1355    637.68976   -3919.8253    659.11964    27150.124   -31731.592    295.48577   -1430.5926   0.98912072        0.002     -0.00048      0.00012 
+ 2075000   -3323.0139    645.70249   -3968.7164    671.66928    27088.865    -31730.74    299.19863   -1462.3479   0.99867179        0.002     -0.00048      0.00012 
+ 2080000   -3335.7423    628.95934   -3964.7016    753.12081    27012.893   -31732.278    291.44036    148.03744    1.0018533        0.002     -0.00048      0.00012 
+ 2085000   -3288.8582    643.18974   -3932.0479    756.71452    27039.719   -31730.657    298.03429    704.64446    1.0067855        0.002     -0.00048      0.00012 
+ 2090000   -3329.7017    657.07256   -3986.7743    756.24602    26987.371   -31731.456    304.46717    624.24229    1.0321373        0.002     -0.00048      0.00012 
+ 2095000   -3326.2775    602.99404   -3929.2715     749.8592    27051.296   -31732.523    279.40885    21.760593   0.97296422        0.002     -0.00048      0.00012 
+ 2100000    -3274.713    637.87108   -3912.5841    732.65727     27083.78    -31732.17    295.56979    240.14235    1.0031674        0.002     -0.00048      0.00012 
+Loop time of 725.602 on 12 procs for 100000 steps with 1085 atoms
+
+Performance: 11.907 ns/day, 2.016 hours/ns, 137.817 timesteps/s
+97.0% CPU use with 12 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 462        | 493.8      | 523.25     |  84.9 | 68.05
+Bond    | 0.1041     | 0.11809    | 0.14113    |   2.9 |  0.02
+Kspace  | 114.69     | 143.72     | 174.97     | 155.9 | 19.81
+Neigh   | 10.303     | 10.323     | 10.344     |   0.4 |  1.42
+Comm    | 28.859     | 32.028     | 33.623     |  28.9 |  4.41
+Output  | 0.004334   | 0.0043786  | 0.004731   |   0.2 |  0.00
+Modify  | 31.512     | 35.46      | 43.609     |  76.4 |  4.89
+Other   |            | 10.15      |            |       |  1.40
+
+Nlocal:        90.4167 ave         100 max          74 min
+Histogram: 1 0 1 0 1 2 0 3 2 2
+Nghost:        3965.08 ave        4046 max        3914 min
+Histogram: 2 1 1 2 4 0 0 1 0 1
+Neighs:       0.833333 ave          10 max           0 min
+Histogram: 11 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 10
+Ave neighs/atom = 0.0092165899
+Ave special neighs/atom = 2.0092166
+Neighbor list builds = 4040
+Dangerous builds = 0
+
+# write_restart restart.*.lmp
+write_data data.*.lmp
+System init for write_data ...
+PPPM initialization ...
+  extracting TIP4P info from pair style
+  using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339)
+  G vector (1/distance) = 0.28614108
+  grid = 15 15 15
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.01431379
+  estimated relative force accuracy = 4.3105553e-05
+  using double precision FFTW3
+  3d grid and FFT values/proc = 2352 450
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12.25
+  ghost atom cutoff = 12.25
+  binsize = 6.125, bins = 4 4 4
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair lj/cut/coul/long, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (2) pair lj/cut/tip4p/long/soft, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (3) neighbor class addition, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Total wall time: 4:23:20
diff --git a/examples/USER/fep/CH4hyd/fdti10/log.lammps b/examples/USER/fep/CH4hyd/fdti10/log.lammps
deleted file mode 100644
index 38dbace7db..0000000000
--- a/examples/USER/fep/CH4hyd/fdti10/log.lammps
+++ /dev/null
@@ -1,2734 +0,0 @@
-LAMMPS (21 Jan 2015)
-WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:89)
-  using 1 OpenMP thread(s) per MPI task
-# created by fftool
-
-print "Methane in TIP4P water"
-Methane in TIP4P water
-
-units real
-boundary p p p
-
-atom_style full
-bond_style harmonic
-angle_style harmonic
-special_bonds lj/coul 0.0 0.0 0.5
-
-read_data data.lmp
-  orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438)
-  2 by 2 by 3 MPI processor grid
-  reading atoms ...
-  1085 atoms
-  scanning bonds ...
-  1 = max bonds/atom
-  scanning angles ...
-  6 = max angles/atom
-  reading bonds ...
-  724 bonds
-  reading angles ...
-  366 angles
-  4 = max # of 1-2 neighbors
-  3 = max # of 1-3 neighbors
-  3 = max # of 1-4 neighbors
-  4 = max # of special neighbors
-
-pair_style hybrid   lj/cut/coul/long 10.0 10.0   lj/cut/tip4p/long/soft 3 4 2 2 0.125 1 0.5 10.0 10.0 10.0
-pair_modify tail no
-kspace_style pppm/tip4p 1.0e-4
-
-pair_coeff    1    1  lj/cut/coul/long    0.0660   3.5000  # C4H C4H
-pair_coeff    1    2  lj/cut/coul/long    0.0445   2.9580  # C4H H
-pair_coeff    2    2  lj/cut/coul/long    0.0300   2.5000  # H H
-pair_coeff    3    3  lj/cut/tip4p/long/soft   0.1628   3.1644  1.0  # Ow Ow
-pair_coeff    3    4  lj/cut/tip4p/long/soft   0.0000   1.0000  1.0  # Ow Hw
-pair_coeff    4    4  lj/cut/tip4p/long/soft   0.0000   1.0000  1.0  # Hw Hw
-
-pair_coeff    1    3  lj/cut/tip4p/long/soft   0.1036   3.3279  1.0  # C4H Ow
-pair_coeff    1    4  lj/cut/tip4p/long/soft   0.0000   1.0000  1.0  # C4H Hw
-pair_coeff    2    3  lj/cut/tip4p/long/soft   0.0699   2.8126  1.0  # H Ow
-pair_coeff    2    4  lj/cut/tip4p/long/soft   0.0000   1.0000  1.0  # H Hw
-
-variable TK equal 300.0
-variable PBAR equal 1.0
-
-fix SHAKE all shake 0.0001 20 0 b 2 a 2
-  0 = # of size 2 clusters
-  0 = # of size 3 clusters
-  0 = # of size 4 clusters
-  360 = # of frozen angles
-
-neighbor 2.0 bin
-
-timestep 1.0
-
-velocity all create ${TK} 12345
-velocity all create 300 12345
-
-thermo_style multi
-thermo 5000
-
-fix TPSTAT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 1000
-fix TPSTAT all npt temp 300 ${TK} 100 iso ${PBAR} ${PBAR} 1000
-fix TPSTAT all npt temp 300 300 100 iso ${PBAR} ${PBAR} 1000
-fix TPSTAT all npt temp 300 300 100 iso 1 ${PBAR} 1000
-fix TPSTAT all npt temp 300 300 100 iso 1 1 1000
-
-run 100000
-PPPM initialization ...
-  extracting TIP4P info from pair style
-  G vector (1/distance) = 0.270215
-  grid = 15 15 15
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.0258727
-  estimated relative force accuracy = 7.7915e-05
-  using double precision FFTs
-  3d grid and FFT values/proc = 2352 450
-Memory usage per processor = 8.39864 Mbytes
----------------- Step        0 ----- CPU =      0.0000 (sec) ----------------
-TotEng   =       546.3302 KinEng   =       647.4319 Temp     =       300.0000 
-PotEng   =      -101.1018 E_bond   =         0.0000 E_angle  =         0.1685 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =      -205.3630 
-E_coul   =     29920.6270 E_long   =    -29816.5343 Press    =        41.1133 
-Volume   =     19438.0383 
----------------- Step     5000 ----- CPU =     22.6027 (sec) ----------------
-TotEng   =     -3316.4316 KinEng   =       623.1278 Temp     =       288.7382 
-PotEng   =     -3939.5594 E_bond   =         0.1693 E_angle  =         0.2581 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       757.9929 
-E_coul   =     25316.1040 E_long   =    -30014.0838 Press    =       540.7119 
-Volume   =     11104.7452 
----------------- Step    10000 ----- CPU =     47.8855 (sec) ----------------
-TotEng   =     -3224.3628 KinEng   =       653.7483 Temp     =       302.9268 
-PotEng   =     -3878.1111 E_bond   =         0.1573 E_angle  =         1.5144 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       762.3872 
-E_coul   =     25372.9550 E_long   =    -30015.1250 Press    =      1009.3629 
-Volume   =     10939.1073 
----------------- Step    15000 ----- CPU =     73.7912 (sec) ----------------
-TotEng   =     -3292.4611 KinEng   =       659.8552 Temp     =       305.7566 
-PotEng   =     -3952.3163 E_bond   =         0.5982 E_angle  =         1.6458 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       708.6684 
-E_coul   =     25351.9656 E_long   =    -30015.1943 Press    =      -490.4125 
-Volume   =     10997.7631 
----------------- Step    20000 ----- CPU =     99.6134 (sec) ----------------
-TotEng   =     -3343.7854 KinEng   =       614.3380 Temp     =       284.6653 
-PotEng   =     -3958.1233 E_bond   =         0.3914 E_angle  =         2.4294 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       762.4495 
-E_coul   =     25293.3537 E_long   =    -30016.7473 Press    =       696.4156 
-Volume   =     10830.9578 
----------------- Step    25000 ----- CPU =    125.2695 (sec) ----------------
-TotEng   =     -3308.6862 KinEng   =       663.9969 Temp     =       307.6757 
-PotEng   =     -3972.6831 E_bond   =         0.4260 E_angle  =         3.4304 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       758.9193 
-E_coul   =     25281.4913 E_long   =    -30016.9502 Press    =       386.7389 
-Volume   =     10882.6818 
----------------- Step    30000 ----- CPU =    151.4081 (sec) ----------------
-TotEng   =     -3254.4795 KinEng   =       673.2215 Temp     =       311.9501 
-PotEng   =     -3927.7010 E_bond   =         0.5783 E_angle  =         2.9832 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       723.9234 
-E_coul   =     25358.7459 E_long   =    -30013.9319 Press    =      -125.2928 
-Volume   =     11127.8165 
----------------- Step    35000 ----- CPU =    177.2471 (sec) ----------------
-TotEng   =     -3225.5708 KinEng   =       673.2917 Temp     =       311.9826 
-PotEng   =     -3898.8625 E_bond   =         2.4110 E_angle  =         2.6859 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       750.1465 
-E_coul   =     25360.1960 E_long   =    -30014.3019 Press    =       625.7483 
-Volume   =     11030.6326 
----------------- Step    40000 ----- CPU =    202.8021 (sec) ----------------
-TotEng   =     -3337.0121 KinEng   =       647.2273 Temp     =       299.9052 
-PotEng   =     -3984.2394 E_bond   =         0.8102 E_angle  =         1.1821 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       727.4040 
-E_coul   =     25304.6234 E_long   =    -30018.2591 Press    =      -689.5157 
-Volume   =     11008.6007 
----------------- Step    45000 ----- CPU =    228.4856 (sec) ----------------
-TotEng   =     -3196.9680 KinEng   =       698.6688 Temp     =       323.7416 
-PotEng   =     -3895.6368 E_bond   =         1.3727 E_angle  =         1.1638 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       670.7380 
-E_coul   =     25446.1148 E_long   =    -30015.0261 Press    =     -1162.1738 
-Volume   =     11150.3983 
----------------- Step    50000 ----- CPU =    254.3898 (sec) ----------------
-TotEng   =     -3245.7354 KinEng   =       669.7127 Temp     =       310.3242 
-PotEng   =     -3915.4481 E_bond   =         1.2714 E_angle  =         2.8886 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       693.9077 
-E_coul   =     25402.6140 E_long   =    -30016.1299 Press    =       109.6998 
-Volume   =     10715.5187 
----------------- Step    55000 ----- CPU =    280.9242 (sec) ----------------
-TotEng   =     -3297.0116 KinEng   =       647.0988 Temp     =       299.8456 
-PotEng   =     -3944.1105 E_bond   =         1.9710 E_angle  =         1.1238 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       712.9999 
-E_coul   =     25352.4291 E_long   =    -30012.6342 Press    =      -253.3271 
-Volume   =     10837.4324 
----------------- Step    60000 ----- CPU =    306.9028 (sec) ----------------
-TotEng   =     -3291.8726 KinEng   =       616.0578 Temp     =       285.4622 
-PotEng   =     -3907.9304 E_bond   =         0.8560 E_angle  =         1.8369 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       733.1018 
-E_coul   =     25371.3153 E_long   =    -30015.0404 Press    =       721.2257 
-Volume   =     10681.8481 
----------------- Step    65000 ----- CPU =    332.6391 (sec) ----------------
-TotEng   =     -3280.0050 KinEng   =       674.2793 Temp     =       312.4402 
-PotEng   =     -3954.2842 E_bond   =         1.3243 E_angle  =         2.3933 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       717.3063 
-E_coul   =     25338.1571 E_long   =    -30013.4652 Press    =      -440.0571 
-Volume   =     10855.2971 
----------------- Step    70000 ----- CPU =    358.6578 (sec) ----------------
-TotEng   =     -3265.7411 KinEng   =       660.4608 Temp     =       306.0372 
-PotEng   =     -3926.2019 E_bond   =         1.8907 E_angle  =         0.7129 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       710.9694 
-E_coul   =     25375.8893 E_long   =    -30015.6642 Press    =       -42.5559 
-Volume   =     10885.3565 
----------------- Step    75000 ----- CPU =    384.7427 (sec) ----------------
-TotEng   =     -3306.0772 KinEng   =       639.2366 Temp     =       296.2025 
-PotEng   =     -3945.3138 E_bond   =         0.0775 E_angle  =         0.3144 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       699.9715 
-E_coul   =     25368.8371 E_long   =    -30014.5144 Press    =      -620.8149 
-Volume   =     10890.3565 
----------------- Step    80000 ----- CPU =    410.4118 (sec) ----------------
-TotEng   =     -3301.4591 KinEng   =       648.2963 Temp     =       300.4005 
-PotEng   =     -3949.7554 E_bond   =         3.3407 E_angle  =         0.6526 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       800.9716 
-E_coul   =     25259.8400 E_long   =    -30014.5604 Press    =      1551.2335 
-Volume   =     10778.3856 
----------------- Step    85000 ----- CPU =    437.0226 (sec) ----------------
-TotEng   =     -3307.9522 KinEng   =       660.5504 Temp     =       306.0787 
-PotEng   =     -3968.5026 E_bond   =         0.6348 E_angle  =         1.2094 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       753.3585 
-E_coul   =     25294.0536 E_long   =    -30017.7590 Press    =      -173.8283 
-Volume   =     11094.0610 
----------------- Step    90000 ----- CPU =    462.8031 (sec) ----------------
-TotEng   =     -3308.5391 KinEng   =       632.5449 Temp     =       293.1018 
-PotEng   =     -3941.0840 E_bond   =         0.3831 E_angle  =         0.2982 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       766.9950 
-E_coul   =     25306.4788 E_long   =    -30015.2391 Press    =        50.9077 
-Volume   =     11265.1646 
----------------- Step    95000 ----- CPU =    488.6343 (sec) ----------------
-TotEng   =     -3299.7922 KinEng   =       673.6625 Temp     =       312.1544 
-PotEng   =     -3973.4547 E_bond   =         0.5713 E_angle  =         1.4981 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       734.9492 
-E_coul   =     25303.6817 E_long   =    -30014.1551 Press    =        68.6369 
-Volume   =     10771.6270 
----------------- Step   100000 ----- CPU =    514.3528 (sec) ----------------
-TotEng   =     -3343.7747 KinEng   =       646.8641 Temp     =       299.7369 
-PotEng   =     -3990.6388 E_bond   =         0.1284 E_angle  =         1.9991 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       752.7930 
-E_coul   =     25270.4479 E_long   =    -30016.0073 Press    =        96.4773 
-Volume   =     11100.0056 
-Loop time of 514.353 on 12 procs (12 MPI x 1 OpenMP) for 100000 steps with 1085 atoms
-
-Pair  time (%) = 342.509 (66.5903)
-Bond  time (%) = 0.0774924 (0.015066)
-Kspce time (%) = 83.4957 (16.2331)
-Neigh time (%) = 6.97558 (1.35619)
-Comm  time (%) = 31.4449 (6.11348)
-Outpt time (%) = 0.00130101 (0.000252941)
-Other time (%) = 49.8486 (9.69152)
-
-Nlocal:    90.4167 ave 98 max 81 min
-Histogram: 1 0 1 3 1 1 1 1 0 3
-Nghost:    3879.75 ave 3962 max 3797 min
-Histogram: 1 2 1 1 1 0 1 3 1 1
-Neighs:    34006 ave 37375 max 29574 min
-Histogram: 1 0 0 3 3 0 0 1 2 2
-
-Total # of neighbors = 408072
-Ave neighs/atom = 376.103
-Ave special neighs/atom = 2.00922
-Neighbor list builds = 4058
-Dangerous builds = 1
-
-reset_timestep 0
-
-variable lambda equal ramp(1.0,0.0)
-variable q1 equal -0.24*v_lambda
-variable q2 equal  0.06*v_lambda
-
-fix ADAPT all adapt/fep 100000   pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_lambda   atom charge 1 v_q1   atom charge 2 v_q2   after yes
-
-fix PRINT all print 100000 "adapt  lambda = ${lambda}  q1 = ${q1}  q2 = ${q2}"
-
-variable dlambda equal -0.002
-variable dq1 equal -0.24*v_dlambda
-variable dq2 equal  0.06*v_dlambda
-
-compute FEP all fep ${TK}   pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda   atom charge 1 v_dq1   atom charge 2 v_dq2
-compute FEP all fep 300   pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda   atom charge 1 v_dq1   atom charge 2 v_dq2
-
-fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fdti10.lmp
-
-dump TRAJ all custom 20000 dump.lammpstrj id mol type element x y z ix iy iz
-dump_modify TRAJ element C H O H
-
-run 2000000
-PPPM initialization ...
-  extracting TIP4P info from pair style
-  G vector (1/distance) = 0.285377
-  grid = 15 15 15
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.0147399
-  estimated relative force accuracy = 4.43888e-05
-  using double precision FFTs
-  3d grid and FFT values/proc = 2352 450
-FEP settings ...
-  temperature = 300.000000
-  tail no
-  lj/cut/tip4p/long/soft lambda 1-2 3-4
-  1-1 charge
-  2-2 charge
-Memory usage per processor = 10.1761 Mbytes
----------------- Step        0 ----- CPU =      0.0000 (sec) ----------------
-TotEng   =     -3343.9358 KinEng   =       646.8641 Temp     =       299.7369 
-PotEng   =     -3990.7999 E_bond   =         0.1284 E_angle  =         1.9991 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       752.7930 
-E_coul   =     26952.6165 E_long   =    -31698.3370 Press    =        89.8883 
-Volume   =     11100.0056 
----------------- Step     5000 ----- CPU =     25.4408 (sec) ----------------
-TotEng   =     -3331.3707 KinEng   =       659.1419 Temp     =       305.4260 
-PotEng   =     -3990.5126 E_bond   =         1.9669 E_angle  =         0.9119 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       773.5689 
-E_coul   =     26934.3225 E_long   =    -31701.2828 Press    =       870.8312 
-Volume   =     10728.9701 
----------------- Step    10000 ----- CPU =     51.8226 (sec) ----------------
-TotEng   =     -3281.2784 KinEng   =       635.2801 Temp     =       294.3692 
-PotEng   =     -3916.5585 E_bond   =         0.8601 E_angle  =         1.5976 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       737.8741 
-E_coul   =     27042.7025 E_long   =    -31699.5928 Press    =       394.8288 
-Volume   =     10981.5860 
----------------- Step    15000 ----- CPU =     77.7651 (sec) ----------------
-TotEng   =     -3249.7799 KinEng   =       639.6635 Temp     =       296.4004 
-PotEng   =     -3889.4434 E_bond   =         1.5415 E_angle  =         1.8420 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       715.7615 
-E_coul   =     27086.5074 E_long   =    -31695.0958 Press    =       -30.1063 
-Volume   =     10927.1811 
----------------- Step    20000 ----- CPU =    104.0961 (sec) ----------------
-TotEng   =     -3309.7706 KinEng   =       651.1862 Temp     =       301.7396 
-PotEng   =     -3960.9568 E_bond   =         1.3622 E_angle  =         3.5836 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       770.9620 
-E_coul   =     26963.0733 E_long   =    -31699.9378 Press    =       737.6842 
-Volume   =     10935.9495 
----------------- Step    25000 ----- CPU =    132.0957 (sec) ----------------
-TotEng   =     -3315.5048 KinEng   =       623.1978 Temp     =       288.7706 
-PotEng   =     -3938.7026 E_bond   =         2.5972 E_angle  =         1.2518 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       732.4210 
-E_coul   =     27024.5660 E_long   =    -31699.5385 Press    =        62.1812 
-Volume   =     10756.4105 
----------------- Step    30000 ----- CPU =    160.2072 (sec) ----------------
-TotEng   =     -3277.5114 KinEng   =       656.9437 Temp     =       304.4074 
-PotEng   =     -3934.4551 E_bond   =         3.2555 E_angle  =         2.2900 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       711.7398 
-E_coul   =     27046.0108 E_long   =    -31697.7512 Press    =      -403.4622 
-Volume   =     10928.1910 
----------------- Step    35000 ----- CPU =    187.4874 (sec) ----------------
-TotEng   =     -3327.7081 KinEng   =       656.7188 Temp     =       304.3033 
-PotEng   =     -3984.4269 E_bond   =         1.7182 E_angle  =         2.9193 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       703.4916 
-E_coul   =     27007.5430 E_long   =    -31700.0990 Press    =      -530.1772 
-Volume   =     10856.5959 
----------------- Step    40000 ----- CPU =    215.5526 (sec) ----------------
-TotEng   =     -3326.4925 KinEng   =       648.3389 Temp     =       300.4202 
-PotEng   =     -3974.8314 E_bond   =         2.1212 E_angle  =         1.1729 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       730.2450 
-E_coul   =     26990.0877 E_long   =    -31698.4582 Press    =      -294.6165 
-Volume   =     10896.2697 
----------------- Step    45000 ----- CPU =    243.8722 (sec) ----------------
-TotEng   =     -3308.7048 KinEng   =       664.0751 Temp     =       307.7119 
-PotEng   =     -3972.7799 E_bond   =         1.5336 E_angle  =         1.9326 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       770.4176 
-E_coul   =     26948.8555 E_long   =    -31695.5192 Press    =       733.0385 
-Volume   =     10911.9159 
----------------- Step    50000 ----- CPU =    271.6803 (sec) ----------------
-TotEng   =     -3335.6526 KinEng   =       639.2824 Temp     =       296.2237 
-PotEng   =     -3974.9350 E_bond   =         0.9708 E_angle  =         0.3758 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       774.2374 
-E_coul   =     26947.8417 E_long   =    -31698.3606 Press    =       624.4653 
-Volume   =     10912.7835 
----------------- Step    55000 ----- CPU =    299.1284 (sec) ----------------
-TotEng   =     -3320.8180 KinEng   =       643.6516 Temp     =       298.2483 
-PotEng   =     -3964.4696 E_bond   =         3.2882 E_angle  =         1.4207 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       744.6524 
-E_coul   =     26984.5446 E_long   =    -31698.3754 Press    =      -246.1383 
-Volume   =     11125.6352 
----------------- Step    60000 ----- CPU =    327.0442 (sec) ----------------
-TotEng   =     -3263.6347 KinEng   =       678.4358 Temp     =       314.3662 
-PotEng   =     -3942.0705 E_bond   =         2.9236 E_angle  =         1.2592 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       775.6507 
-E_coul   =     26977.2750 E_long   =    -31699.1790 Press    =       843.1377 
-Volume   =     11096.6328 
----------------- Step    65000 ----- CPU =    354.4628 (sec) ----------------
-TotEng   =     -3257.2684 KinEng   =       669.0257 Temp     =       310.0059 
-PotEng   =     -3926.2942 E_bond   =         1.9584 E_angle  =         0.8746 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       752.1078 
-E_coul   =     27012.1587 E_long   =    -31693.3935 Press    =       336.0232 
-Volume   =     11104.9902 
----------------- Step    70000 ----- CPU =    382.2722 (sec) ----------------
-TotEng   =     -3327.5675 KinEng   =       636.4220 Temp     =       294.8983 
-PotEng   =     -3963.9895 E_bond   =         1.0712 E_angle  =         1.2318 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       738.0665 
-E_coul   =     26996.8651 E_long   =    -31701.2241 Press    =      -412.8746 
-Volume   =     11163.6178 
----------------- Step    75000 ----- CPU =    410.0365 (sec) ----------------
-TotEng   =     -3295.7441 KinEng   =       662.1741 Temp     =       306.8310 
-PotEng   =     -3957.9181 E_bond   =         0.7547 E_angle  =         2.0368 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       753.1445 
-E_coul   =     26984.6501 E_long   =    -31698.5043 Press    =       518.1668 
-Volume   =     10839.2864 
----------------- Step    80000 ----- CPU =    437.2628 (sec) ----------------
-TotEng   =     -3357.6963 KinEng   =       658.2469 Temp     =       305.0113 
-PotEng   =     -4015.9432 E_bond   =         2.0831 E_angle  =         4.0969 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       793.3792 
-E_coul   =     26881.6445 E_long   =    -31697.1469 Press    =       300.5546 
-Volume   =     11194.0882 
----------------- Step    85000 ----- CPU =    463.8241 (sec) ----------------
-TotEng   =     -3288.6813 KinEng   =       634.1605 Temp     =       293.8504 
-PotEng   =     -3922.8419 E_bond   =         0.8623 E_angle  =         1.8954 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       740.2676 
-E_coul   =     27031.9203 E_long   =    -31697.7875 Press    =       155.3285 
-Volume   =     11056.3604 
----------------- Step    90000 ----- CPU =    491.5715 (sec) ----------------
-TotEng   =     -3343.3133 KinEng   =       623.1873 Temp     =       288.7658 
-PotEng   =     -3966.5006 E_bond   =         1.6531 E_angle  =         3.5962 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       748.3485 
-E_coul   =     26977.0636 E_long   =    -31697.1619 Press    =       -90.2406 
-Volume   =     11056.4857 
----------------- Step    95000 ----- CPU =    519.4277 (sec) ----------------
-TotEng   =     -3250.6153 KinEng   =       674.2486 Temp     =       312.4260 
-PotEng   =     -3924.8639 E_bond   =         2.2313 E_angle  =         2.5476 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       691.1929 
-E_coul   =     27075.7615 E_long   =    -31696.5971 Press    =     -1047.3309 
-Volume   =     11021.2325 
-adapt  lambda = 0.95  q1 = -0.228  q2 = 0.057
----------------- Step   100000 ----- CPU =    547.5663 (sec) ----------------
-TotEng   =     -3312.9914 KinEng   =       645.3784 Temp     =       299.0485 
-PotEng   =     -3958.3698 E_bond   =         1.7632 E_angle  =         1.6220 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       729.3396 
-E_coul   =     27010.1076 E_long   =    -31701.2022 Press    =      -418.6676 
-Volume   =     11014.7737 
----------------- Step   105000 ----- CPU =    572.9530 (sec) ----------------
-TotEng   =     -3319.0356 KinEng   =       636.3517 Temp     =       294.8658 
-PotEng   =     -3955.3874 E_bond   =         0.5700 E_angle  =         3.8335 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       721.9497 
-E_coul   =     27019.0268 E_long   =    -31700.7673 Press    =      -335.8495 
-Volume   =     10890.4805 
----------------- Step   110000 ----- CPU =    598.6049 (sec) ----------------
-TotEng   =     -3298.4538 KinEng   =       637.7614 Temp     =       295.5190 
-PotEng   =     -3936.2152 E_bond   =         1.5939 E_angle  =         1.4700 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       750.7488 
-E_coul   =     27008.1073 E_long   =    -31698.1352 Press    =      -135.4619 
-Volume   =     11169.3635 
----------------- Step   115000 ----- CPU =    623.8725 (sec) ----------------
-TotEng   =     -3274.9836 KinEng   =       639.3918 Temp     =       296.2744 
-PotEng   =     -3914.3754 E_bond   =         1.4386 E_angle  =         1.1038 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       668.7659 
-E_coul   =     27110.0675 E_long   =    -31695.7512 Press    =     -1375.1957 
-Volume   =     11214.0361 
----------------- Step   120000 ----- CPU =    649.2234 (sec) ----------------
-TotEng   =     -3312.9357 KinEng   =       652.0775 Temp     =       302.1526 
-PotEng   =     -3965.0132 E_bond   =         1.9978 E_angle  =         2.2007 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       721.9527 
-E_coul   =     27004.3777 E_long   =    -31695.5421 Press    =      -829.5791 
-Volume   =     11086.6888 
----------------- Step   125000 ----- CPU =    676.2757 (sec) ----------------
-TotEng   =     -3357.8965 KinEng   =       656.3748 Temp     =       304.1438 
-PotEng   =     -4014.2713 E_bond   =         0.8341 E_angle  =         1.6063 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       815.0949 
-E_coul   =     26864.6866 E_long   =    -31696.4932 Press    =      1003.1985 
-Volume   =     10964.2803 
----------------- Step   130000 ----- CPU =    703.2051 (sec) ----------------
-TotEng   =     -3307.9232 KinEng   =       661.4543 Temp     =       306.4975 
-PotEng   =     -3969.3775 E_bond   =         2.6743 E_angle  =         3.4662 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       797.9012 
-E_coul   =     26924.0091 E_long   =    -31697.4283 Press    =       891.3830 
-Volume   =     11096.0533 
----------------- Step   135000 ----- CPU =    730.7493 (sec) ----------------
-TotEng   =     -3285.0261 KinEng   =       661.2941 Temp     =       306.4233 
-PotEng   =     -3946.3202 E_bond   =         1.1453 E_angle  =         0.3465 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       732.3053 
-E_coul   =     27017.2155 E_long   =    -31697.3328 Press    =      -279.9140 
-Volume   =     11038.6406 
----------------- Step   140000 ----- CPU =    758.0836 (sec) ----------------
-TotEng   =     -3273.3943 KinEng   =       656.3916 Temp     =       304.1516 
-PotEng   =     -3929.7859 E_bond   =         3.4275 E_angle  =         1.8052 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       696.4856 
-E_coul   =     27067.8647 E_long   =    -31699.3688 Press    =      -297.3858 
-Volume   =     10907.1157 
----------------- Step   145000 ----- CPU =    784.9298 (sec) ----------------
-TotEng   =     -3355.9788 KinEng   =       605.1737 Temp     =       280.4188 
-PotEng   =     -3961.1525 E_bond   =         2.3606 E_angle  =         1.3265 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       734.2421 
-E_coul   =     26999.9912 E_long   =    -31699.0729 Press    =       125.6851 
-Volume   =     10793.5343 
----------------- Step   150000 ----- CPU =    812.6966 (sec) ----------------
-TotEng   =     -3390.7032 KinEng   =       634.0941 Temp     =       293.8197 
-PotEng   =     -4024.7973 E_bond   =         2.3521 E_angle  =         1.2409 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       711.1086 
-E_coul   =     26960.1163 E_long   =    -31699.6153 Press    =      -755.3418 
-Volume   =     10700.3887 
----------------- Step   155000 ----- CPU =    841.8073 (sec) ----------------
-TotEng   =     -3309.9261 KinEng   =       666.8590 Temp     =       309.0019 
-PotEng   =     -3976.7851 E_bond   =         1.9612 E_angle  =         2.9435 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       728.0314 
-E_coul   =     26987.4053 E_long   =    -31697.1264 Press    =      -382.9719 
-Volume   =     10931.4084 
----------------- Step   160000 ----- CPU =    869.4406 (sec) ----------------
-TotEng   =     -3306.3482 KinEng   =       644.9991 Temp     =       298.8727 
-PotEng   =     -3951.3473 E_bond   =         2.3784 E_angle  =         3.8798 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       733.7263 
-E_coul   =     27004.2797 E_long   =    -31695.6115 Press    =      -287.3127 
-Volume   =     11018.9921 
----------------- Step   165000 ----- CPU =    896.9685 (sec) ----------------
-TotEng   =     -3298.2382 KinEng   =       624.6763 Temp     =       289.4557 
-PotEng   =     -3922.9145 E_bond   =         1.4405 E_angle  =         2.4428 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       745.7940 
-E_coul   =     27023.6537 E_long   =    -31696.2455 Press    =       -23.1891 
-Volume   =     11195.4833 
----------------- Step   170000 ----- CPU =    924.7679 (sec) ----------------
-TotEng   =     -3367.2448 KinEng   =       618.7241 Temp     =       286.6977 
-PotEng   =     -3985.9689 E_bond   =         3.2226 E_angle  =         1.4178 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       783.3673 
-E_coul   =     26926.4133 E_long   =    -31700.3899 Press    =       552.9935 
-Volume   =     10909.1780 
----------------- Step   175000 ----- CPU =    952.2967 (sec) ----------------
-TotEng   =     -3312.2664 KinEng   =       619.6305 Temp     =       287.1177 
-PotEng   =     -3931.8968 E_bond   =         3.1460 E_angle  =         2.2297 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       685.4122 
-E_coul   =     27076.6794 E_long   =    -31699.3642 Press    =     -1249.1495 
-Volume   =     11096.4420 
----------------- Step   180000 ----- CPU =    980.3220 (sec) ----------------
-TotEng   =     -3322.0331 KinEng   =       645.7769 Temp     =       299.2331 
-PotEng   =     -3967.8100 E_bond   =         3.0030 E_angle  =         1.7461 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       753.2128 
-E_coul   =     26969.7108 E_long   =    -31695.4827 Press    =       371.1394 
-Volume   =     10937.7714 
----------------- Step   185000 ----- CPU =   1008.2545 (sec) ----------------
-TotEng   =     -3385.9768 KinEng   =       656.4477 Temp     =       304.1776 
-PotEng   =     -4042.4245 E_bond   =         1.0007 E_angle  =         4.4014 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       763.0898 
-E_coul   =     26888.1358 E_long   =    -31699.0522 Press    =      -199.5974 
-Volume   =     10952.3734 
----------------- Step   190000 ----- CPU =   1035.8899 (sec) ----------------
-TotEng   =     -3310.3343 KinEng   =       633.7541 Temp     =       293.6621 
-PotEng   =     -3944.0884 E_bond   =         3.4692 E_angle  =         0.5351 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       765.0978 
-E_coul   =     26984.6470 E_long   =    -31697.8376 Press    =       456.1527 
-Volume   =     10994.9205 
----------------- Step   195000 ----- CPU =   1064.3344 (sec) ----------------
-TotEng   =     -3303.5913 KinEng   =       651.7036 Temp     =       301.9793 
-PotEng   =     -3955.2949 E_bond   =         0.9622 E_angle  =         1.6080 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       737.1812 
-E_coul   =     27002.9745 E_long   =    -31698.0207 Press    =       -77.9729 
-Volume   =     10938.5673 
-adapt  lambda = 0.9  q1 = -0.216  q2 = 0.054
----------------- Step   200000 ----- CPU =   1092.0980 (sec) ----------------
-TotEng   =     -3308.3725 KinEng   =       655.1809 Temp     =       303.5906 
-PotEng   =     -3963.5534 E_bond   =         2.9662 E_angle  =         0.7779 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       738.0478 
-E_coul   =     26990.8451 E_long   =    -31696.1904 Press    =       530.2010 
-Volume   =     10742.0215 
----------------- Step   205000 ----- CPU =   1118.7269 (sec) ----------------
-TotEng   =     -3290.2338 KinEng   =       651.3972 Temp     =       301.8374 
-PotEng   =     -3941.6310 E_bond   =         3.2779 E_angle  =         1.8601 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       764.4750 
-E_coul   =     26984.5985 E_long   =    -31695.8424 Press    =       247.1216 
-Volume   =     11046.3863 
----------------- Step   210000 ----- CPU =   1145.3410 (sec) ----------------
-TotEng   =     -3274.8066 KinEng   =       665.6919 Temp     =       308.4611 
-PotEng   =     -3940.4985 E_bond   =         1.5035 E_angle  =         1.4804 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       816.8780 
-E_coul   =     26937.2185 E_long   =    -31697.5790 Press    =      1797.7130 
-Volume   =     10966.4369 
----------------- Step   215000 ----- CPU =   1171.2488 (sec) ----------------
-TotEng   =     -3297.7561 KinEng   =       649.4088 Temp     =       300.9160 
-PotEng   =     -3947.1649 E_bond   =         3.8342 E_angle  =         1.8311 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       703.5396 
-E_coul   =     27039.3312 E_long   =    -31695.7010 Press    =     -1287.8502 
-Volume   =     11118.4632 
----------------- Step   220000 ----- CPU =   1196.9475 (sec) ----------------
-TotEng   =     -3281.2891 KinEng   =       666.3034 Temp     =       308.7444 
-PotEng   =     -3947.5925 E_bond   =         0.5564 E_angle  =         2.1993 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       780.5244 
-E_coul   =     26966.6190 E_long   =    -31697.4917 Press    =       481.9149 
-Volume   =     11208.9091 
----------------- Step   225000 ----- CPU =   1224.4074 (sec) ----------------
-TotEng   =     -3324.9173 KinEng   =       653.7480 Temp     =       302.9267 
-PotEng   =     -3978.6653 E_bond   =         2.4138 E_angle  =         1.4318 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       805.2023 
-E_coul   =     26908.6045 E_long   =    -31696.3177 Press    =      1120.7573 
-Volume   =     10916.4467 
----------------- Step   230000 ----- CPU =   1252.3793 (sec) ----------------
-TotEng   =     -3314.9787 KinEng   =       646.6027 Temp     =       299.6157 
-PotEng   =     -3961.5814 E_bond   =         1.0877 E_angle  =         1.7719 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       696.6840 
-E_coul   =     27036.2438 E_long   =    -31697.3689 Press    =      -980.1720 
-Volume   =     11031.3351 
----------------- Step   235000 ----- CPU =   1280.3457 (sec) ----------------
-TotEng   =     -3315.0972 KinEng   =       635.6090 Temp     =       294.5216 
-PotEng   =     -3950.7062 E_bond   =         2.6968 E_angle  =         1.6314 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       724.5683 
-E_coul   =     27016.9459 E_long   =    -31696.5486 Press    =        88.7956 
-Volume   =     10738.1042 
----------------- Step   240000 ----- CPU =   1308.1194 (sec) ----------------
-TotEng   =     -3316.2953 KinEng   =       622.8250 Temp     =       288.5979 
-PotEng   =     -3939.1203 E_bond   =         1.1784 E_angle  =         1.7143 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       750.8697 
-E_coul   =     27002.8812 E_long   =    -31695.7639 Press    =      -199.5235 
-Volume   =     11184.0075 
----------------- Step   245000 ----- CPU =   1335.6720 (sec) ----------------
-TotEng   =     -3372.4250 KinEng   =       633.2955 Temp     =       293.4496 
-PotEng   =     -4005.7205 E_bond   =         1.7420 E_angle  =         1.5843 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       794.6639 
-E_coul   =     26890.7690 E_long   =    -31694.4797 Press    =       690.2714 
-Volume   =     10775.6159 
----------------- Step   250000 ----- CPU =   1363.3994 (sec) ----------------
-TotEng   =     -3318.9445 KinEng   =       622.0694 Temp     =       288.2478 
-PotEng   =     -3941.0139 E_bond   =         0.0627 E_angle  =         1.2206 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       728.4479 
-E_coul   =     27026.6423 E_long   =    -31697.3874 Press    =       338.3653 
-Volume   =     10850.8673 
----------------- Step   255000 ----- CPU =   1391.2236 (sec) ----------------
-TotEng   =     -3289.3478 KinEng   =       637.7728 Temp     =       295.5243 
-PotEng   =     -3927.1207 E_bond   =         0.4002 E_angle  =         0.5717 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       723.9822 
-E_coul   =     27046.1626 E_long   =    -31698.2374 Press    =       474.1028 
-Volume   =     10726.5636 
----------------- Step   260000 ----- CPU =   1418.6549 (sec) ----------------
-TotEng   =     -3316.8380 KinEng   =       664.8403 Temp     =       308.0665 
-PotEng   =     -3981.6784 E_bond   =         0.7207 E_angle  =         0.5166 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       718.8551 
-E_coul   =     26995.8366 E_long   =    -31697.6073 Press    =      -942.9008 
-Volume   =     11170.5250 
----------------- Step   265000 ----- CPU =   1447.2601 (sec) ----------------
-TotEng   =     -3295.2338 KinEng   =       648.0117 Temp     =       300.2687 
-PotEng   =     -3943.2455 E_bond   =         1.6395 E_angle  =         3.5922 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       763.1491 
-E_coul   =     26985.2531 E_long   =    -31696.8794 Press    =       365.3371 
-Volume   =     11099.3339 
----------------- Step   270000 ----- CPU =   1474.8878 (sec) ----------------
-TotEng   =     -3332.9248 KinEng   =       627.8289 Temp     =       290.9165 
-PotEng   =     -3960.7537 E_bond   =         0.8516 E_angle  =         1.6139 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       692.0540 
-E_coul   =     27040.3732 E_long   =    -31695.6464 Press    =     -1244.4029 
-Volume   =     10952.9587 
----------------- Step   275000 ----- CPU =   1502.5311 (sec) ----------------
-TotEng   =     -3299.0072 KinEng   =       672.7655 Temp     =       311.7388 
-PotEng   =     -3971.7727 E_bond   =         2.6993 E_angle  =         1.8217 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       750.2411 
-E_coul   =     26974.1769 E_long   =    -31700.7117 Press    =       246.3867 
-Volume   =     10951.5376 
----------------- Step   280000 ----- CPU =   1529.7569 (sec) ----------------
-TotEng   =     -3287.4147 KinEng   =       653.9704 Temp     =       303.0297 
-PotEng   =     -3941.3851 E_bond   =         2.4287 E_angle  =         3.4491 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       709.0350 
-E_coul   =     27042.7172 E_long   =    -31699.0151 Press    =     -1128.8974 
-Volume   =     11149.6320 
----------------- Step   285000 ----- CPU =   1557.6251 (sec) ----------------
-TotEng   =     -3314.8550 KinEng   =       666.3535 Temp     =       308.7677 
-PotEng   =     -3981.2085 E_bond   =         1.0301 E_angle  =         1.8649 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       746.5437 
-E_coul   =     26967.2468 E_long   =    -31697.8940 Press    =      -416.2362 
-Volume   =     11098.4359 
----------------- Step   290000 ----- CPU =   1585.3757 (sec) ----------------
-TotEng   =     -3304.9040 KinEng   =       588.2260 Temp     =       272.5658 
-PotEng   =     -3893.1300 E_bond   =         1.6090 E_angle  =         0.3954 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       739.4980 
-E_coul   =     27062.9605 E_long   =    -31697.5928 Press    =       348.2407 
-Volume   =     11074.2230 
----------------- Step   295000 ----- CPU =   1613.3228 (sec) ----------------
-TotEng   =     -3377.4388 KinEng   =       619.0606 Temp     =       286.8536 
-PotEng   =     -3996.4995 E_bond   =         1.1556 E_angle  =         0.9323 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       809.9898 
-E_coul   =     26890.0203 E_long   =    -31698.5975 Press    =       637.0729 
-Volume   =     10990.7460 
-adapt  lambda = 0.85  q1 = -0.204  q2 = 0.051
----------------- Step   300000 ----- CPU =   1641.3221 (sec) ----------------
-TotEng   =     -3335.5630 KinEng   =       623.3500 Temp     =       288.8412 
-PotEng   =     -3958.9130 E_bond   =         2.5370 E_angle  =         1.0801 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       766.1944 
-E_coul   =     26970.2152 E_long   =    -31698.9396 Press    =       353.2191 
-Volume   =     10896.7086 
----------------- Step   305000 ----- CPU =   1667.0864 (sec) ----------------
-TotEng   =     -3335.2479 KinEng   =       644.4758 Temp     =       298.6302 
-PotEng   =     -3979.7237 E_bond   =         1.0754 E_angle  =         0.3357 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       780.9882 
-E_coul   =     26934.2341 E_long   =    -31696.3571 Press    =       581.8700 
-Volume   =     10874.2820 
----------------- Step   310000 ----- CPU =   1693.0801 (sec) ----------------
-TotEng   =     -3274.4509 KinEng   =       668.8767 Temp     =       309.9368 
-PotEng   =     -3943.3275 E_bond   =         1.4554 E_angle  =         2.0717 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       675.5319 
-E_coul   =     27074.3536 E_long   =    -31696.7402 Press    =      -993.1522 
-Volume   =     11069.2504 
----------------- Step   315000 ----- CPU =   1719.2711 (sec) ----------------
-TotEng   =     -3282.3011 KinEng   =       648.0074 Temp     =       300.2667 
-PotEng   =     -3930.3085 E_bond   =         1.4808 E_angle  =         2.6866 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       753.8813 
-E_coul   =     27010.6070 E_long   =    -31698.9642 Press    =       844.8426 
-Volume   =     10879.9136 
----------------- Step   320000 ----- CPU =   1745.8371 (sec) ----------------
-TotEng   =     -3328.5856 KinEng   =       672.2927 Temp     =       311.5197 
-PotEng   =     -4000.8783 E_bond   =         1.4608 E_angle  =         2.1121 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       752.2675 
-E_coul   =     26936.9827 E_long   =    -31693.7014 Press    =      -562.4701 
-Volume   =     11128.4865 
----------------- Step   325000 ----- CPU =   1773.3592 (sec) ----------------
-TotEng   =     -3371.5452 KinEng   =       616.6547 Temp     =       285.7388 
-PotEng   =     -3988.1999 E_bond   =         0.7365 E_angle  =         2.0089 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       784.7169 
-E_coul   =     26922.7059 E_long   =    -31698.3681 Press    =       916.7112 
-Volume   =     10774.3341 
----------------- Step   330000 ----- CPU =   1800.9166 (sec) ----------------
-TotEng   =     -3283.9639 KinEng   =       650.8843 Temp     =       301.5997 
-PotEng   =     -3934.8482 E_bond   =         1.5393 E_angle  =         1.4084 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       689.6238 
-E_coul   =     27071.6480 E_long   =    -31699.0677 Press    =      -500.7883 
-Volume   =     10851.8453 
----------------- Step   335000 ----- CPU =   1828.5675 (sec) ----------------
-TotEng   =     -3281.9840 KinEng   =       673.1472 Temp     =       311.9157 
-PotEng   =     -3955.1313 E_bond   =         2.2844 E_angle  =         1.4005 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       775.1157 
-E_coul   =     26964.7785 E_long   =    -31698.7103 Press    =       730.0574 
-Volume   =     10823.1911 
----------------- Step   340000 ----- CPU =   1856.5233 (sec) ----------------
-TotEng   =     -3294.6590 KinEng   =       644.8099 Temp     =       298.7850 
-PotEng   =     -3939.4689 E_bond   =         0.5630 E_angle  =         1.4969 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       754.8729 
-E_coul   =     26998.5115 E_long   =    -31694.9132 Press    =       486.6661 
-Volume   =     11010.5061 
----------------- Step   345000 ----- CPU =   1884.1689 (sec) ----------------
-TotEng   =     -3304.0275 KinEng   =       609.4652 Temp     =       282.4074 
-PotEng   =     -3913.4927 E_bond   =         2.2801 E_angle  =         0.3897 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       712.2526 
-E_coul   =     27069.8355 E_long   =    -31698.2507 Press    =      -593.1289 
-Volume   =     11092.0883 
----------------- Step   350000 ----- CPU =   1911.3253 (sec) ----------------
-TotEng   =     -3284.3654 KinEng   =       646.3709 Temp     =       299.5084 
-PotEng   =     -3930.7363 E_bond   =         1.6553 E_angle  =         1.6133 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       757.9724 
-E_coul   =     27005.9947 E_long   =    -31697.9720 Press    =       439.1068 
-Volume   =     10915.7316 
----------------- Step   355000 ----- CPU =   1938.6942 (sec) ----------------
-TotEng   =     -3322.7683 KinEng   =       624.1406 Temp     =       289.2075 
-PotEng   =     -3946.9089 E_bond   =         3.0633 E_angle  =         0.8669 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       778.5826 
-E_coul   =     26968.5360 E_long   =    -31697.9578 Press    =       452.0375 
-Volume   =     11116.2913 
----------------- Step   360000 ----- CPU =   1966.3241 (sec) ----------------
-TotEng   =     -3304.1821 KinEng   =       659.1480 Temp     =       305.4288 
-PotEng   =     -3963.3300 E_bond   =         0.6225 E_angle  =         1.3113 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       700.8028 
-E_coul   =     27030.5659 E_long   =    -31696.6325 Press    =     -1011.8469 
-Volume   =     11094.6492 
----------------- Step   365000 ----- CPU =   1994.1383 (sec) ----------------
-TotEng   =     -3303.3692 KinEng   =       649.1523 Temp     =       300.7971 
-PotEng   =     -3952.5214 E_bond   =         0.6836 E_angle  =         0.7706 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       665.9752 
-E_coul   =     27077.0588 E_long   =    -31697.0096 Press    =     -1653.0673 
-Volume   =     11164.3089 
----------------- Step   370000 ----- CPU =   2021.8186 (sec) ----------------
-TotEng   =     -3275.1464 KinEng   =       673.1894 Temp     =       311.9352 
-PotEng   =     -3948.3358 E_bond   =         1.3973 E_angle  =         0.7236 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       797.5040 
-E_coul   =     26947.7092 E_long   =    -31695.6699 Press    =      1588.8226 
-Volume   =     10726.1718 
----------------- Step   375000 ----- CPU =   2049.5417 (sec) ----------------
-TotEng   =     -3348.4805 KinEng   =       642.9367 Temp     =       297.9170 
-PotEng   =     -3991.4172 E_bond   =         1.1593 E_angle  =         0.6505 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       821.0783 
-E_coul   =     26885.8681 E_long   =    -31700.1733 Press    =      1195.6162 
-Volume   =     10939.3479 
----------------- Step   380000 ----- CPU =   2076.8518 (sec) ----------------
-TotEng   =     -3324.7249 KinEng   =       615.8237 Temp     =       285.3537 
-PotEng   =     -3940.5486 E_bond   =         1.7965 E_angle  =         1.4612 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       740.4473 
-E_coul   =     27012.7597 E_long   =    -31697.0132 Press    =       214.2558 
-Volume   =     10965.9618 
----------------- Step   385000 ----- CPU =   2104.0451 (sec) ----------------
-TotEng   =     -3286.6743 KinEng   =       665.4444 Temp     =       308.3464 
-PotEng   =     -3952.1187 E_bond   =         0.1468 E_angle  =         0.9365 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       717.7630 
-E_coul   =     27027.6265 E_long   =    -31698.5915 Press    =      -218.7235 
-Volume   =     10835.3564 
----------------- Step   390000 ----- CPU =   2132.1608 (sec) ----------------
-TotEng   =     -3362.1223 KinEng   =       627.3661 Temp     =       290.7021 
-PotEng   =     -3989.4885 E_bond   =         2.0702 E_angle  =         1.6408 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       727.8840 
-E_coul   =     26977.0500 E_long   =    -31698.1334 Press    =      -452.6145 
-Volume   =     10841.7835 
----------------- Step   395000 ----- CPU =   2159.7444 (sec) ----------------
-TotEng   =     -3288.1423 KinEng   =       619.8162 Temp     =       287.2037 
-PotEng   =     -3907.9585 E_bond   =         2.9513 E_angle  =         1.6961 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       708.9020 
-E_coul   =     27071.3756 E_long   =    -31692.8835 Press    =      -276.9063 
-Volume   =     10876.5522 
-adapt  lambda = 0.8  q1 = -0.192  q2 = 0.048
----------------- Step   400000 ----- CPU =   2187.4664 (sec) ----------------
-TotEng   =     -3288.8421 KinEng   =       632.7953 Temp     =       293.2178 
-PotEng   =     -3921.6374 E_bond   =         1.7678 E_angle  =         2.7074 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       743.5132 
-E_coul   =     27028.0300 E_long   =    -31697.6557 Press    =       566.5763 
-Volume   =     10873.5848 
----------------- Step   405000 ----- CPU =   2213.0981 (sec) ----------------
-TotEng   =     -3251.0161 KinEng   =       663.4546 Temp     =       307.4244 
-PotEng   =     -3914.4707 E_bond   =         1.6869 E_angle  =         2.1999 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       773.2045 
-E_coul   =     27005.8372 E_long   =    -31697.3993 Press    =       635.4603 
-Volume   =     10986.3694 
----------------- Step   410000 ----- CPU =   2239.5409 (sec) ----------------
-TotEng   =     -3299.8486 KinEng   =       634.6854 Temp     =       294.0936 
-PotEng   =     -3934.5340 E_bond   =         2.4525 E_angle  =         1.0293 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       759.2833 
-E_coul   =     27000.8712 E_long   =    -31698.1703 Press    =       462.9912 
-Volume   =     10874.0688 
----------------- Step   415000 ----- CPU =   2266.4735 (sec) ----------------
-TotEng   =     -3385.5010 KinEng   =       653.8951 Temp     =       302.9948 
-PotEng   =     -4039.3961 E_bond   =         2.1111 E_angle  =         1.3809 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       784.5820 
-E_coul   =     26870.4688 E_long   =    -31697.9389 Press    =       530.5427 
-Volume   =     10790.1018 
----------------- Step   420000 ----- CPU =   2292.4613 (sec) ----------------
-TotEng   =     -3287.3268 KinEng   =       591.5921 Temp     =       274.1255 
-PotEng   =     -3878.9188 E_bond   =         1.2701 E_angle  =         2.8750 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       692.1782 
-E_coul   =     27115.4926 E_long   =    -31690.7348 Press    =      -653.4904 
-Volume   =     10966.6271 
----------------- Step   425000 ----- CPU =   2319.9421 (sec) ----------------
-TotEng   =     -3339.9478 KinEng   =       655.6429 Temp     =       303.8047 
-PotEng   =     -3995.5907 E_bond   =         2.9021 E_angle  =         2.1322 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       818.2983 
-E_coul   =     26878.2527 E_long   =    -31697.1760 Press    =      1134.5401 
-Volume   =     11059.9857 
----------------- Step   430000 ----- CPU =   2347.6645 (sec) ----------------
-TotEng   =     -3280.1576 KinEng   =       653.2809 Temp     =       302.7102 
-PotEng   =     -3933.4385 E_bond   =         1.9781 E_angle  =         1.8445 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       811.2222 
-E_coul   =     26948.1454 E_long   =    -31696.6287 Press    =      1223.9840 
-Volume   =     11160.5219 
----------------- Step   435000 ----- CPU =   2374.8937 (sec) ----------------
-TotEng   =     -3360.3202 KinEng   =       599.4857 Temp     =       277.7832 
-PotEng   =     -3959.8059 E_bond   =         0.8094 E_angle  =         0.7501 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       796.0734 
-E_coul   =     26936.3469 E_long   =    -31693.7857 Press    =      1115.2620 
-Volume   =     10840.2420 
----------------- Step   440000 ----- CPU =   2402.4151 (sec) ----------------
-TotEng   =     -3339.8824 KinEng   =       624.4787 Temp     =       289.3642 
-PotEng   =     -3964.3611 E_bond   =         2.2138 E_angle  =         1.8570 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       735.9374 
-E_coul   =     26995.4497 E_long   =    -31699.8190 Press    =      -249.7501 
-Volume   =     10831.4719 
----------------- Step   445000 ----- CPU =   2429.6588 (sec) ----------------
-TotEng   =     -3312.5098 KinEng   =       644.1144 Temp     =       298.4628 
-PotEng   =     -3956.6243 E_bond   =         0.4716 E_angle  =         2.3755 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       783.5031 
-E_coul   =     26954.6908 E_long   =    -31697.6652 Press    =       565.7730 
-Volume   =     11231.9263 
----------------- Step   450000 ----- CPU =   2456.8247 (sec) ----------------
-TotEng   =     -3334.9652 KinEng   =       624.1447 Temp     =       289.2094 
-PotEng   =     -3959.1099 E_bond   =         4.0196 E_angle  =         1.7933 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       791.3827 
-E_coul   =     26940.4714 E_long   =    -31696.7769 Press    =       834.1987 
-Volume   =     11002.1462 
----------------- Step   455000 ----- CPU =   2483.8325 (sec) ----------------
-TotEng   =     -3307.1391 KinEng   =       638.3820 Temp     =       295.8065 
-PotEng   =     -3945.5211 E_bond   =         1.3259 E_angle  =         1.8303 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       708.2376 
-E_coul   =     27040.4847 E_long   =    -31697.3996 Press    =      -621.8113 
-Volume   =     10957.5703 
----------------- Step   460000 ----- CPU =   2511.5492 (sec) ----------------
-TotEng   =     -3286.9814 KinEng   =       649.1864 Temp     =       300.8130 
-PotEng   =     -3936.1678 E_bond   =         1.6831 E_angle  =         1.4027 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       740.3033 
-E_coul   =     27016.6044 E_long   =    -31696.1613 Press    =       112.2963 
-Volume   =     10976.9943 
----------------- Step   465000 ----- CPU =   2538.9473 (sec) ----------------
-TotEng   =     -3284.1320 KinEng   =       662.4011 Temp     =       306.9363 
-PotEng   =     -3946.5331 E_bond   =         1.0517 E_angle  =         2.7278 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       729.2130 
-E_coul   =     27016.3751 E_long   =    -31695.9007 Press    =      -196.9667 
-Volume   =     11067.8516 
----------------- Step   470000 ----- CPU =   2565.9506 (sec) ----------------
-TotEng   =     -3275.9539 KinEng   =       663.6593 Temp     =       307.5192 
-PotEng   =     -3939.6132 E_bond   =         0.7505 E_angle  =         1.2651 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       733.8711 
-E_coul   =     27019.3372 E_long   =    -31694.8372 Press    =        35.5611 
-Volume   =     11125.3944 
----------------- Step   475000 ----- CPU =   2592.8315 (sec) ----------------
-TotEng   =     -3315.6494 KinEng   =       643.2144 Temp     =       298.0457 
-PotEng   =     -3958.8638 E_bond   =         1.0031 E_angle  =         2.8693 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       772.6842 
-E_coul   =     26959.6353 E_long   =    -31695.0557 Press    =       265.0052 
-Volume   =     11170.0289 
----------------- Step   480000 ----- CPU =   2619.9365 (sec) ----------------
-TotEng   =     -3300.2088 KinEng   =       631.9884 Temp     =       292.8439 
-PotEng   =     -3932.1972 E_bond   =         1.5638 E_angle  =         1.6215 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       737.2481 
-E_coul   =     27024.9747 E_long   =    -31697.6052 Press    =        98.0408 
-Volume   =     10985.3784 
----------------- Step   485000 ----- CPU =   2648.0096 (sec) ----------------
-TotEng   =     -3293.9062 KinEng   =       631.8748 Temp     =       292.7913 
-PotEng   =     -3925.7810 E_bond   =         0.7339 E_angle  =         1.9200 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       755.1497 
-E_coul   =     27011.6106 E_long   =    -31695.1951 Press    =       556.8139 
-Volume   =     10986.7206 
----------------- Step   490000 ----- CPU =   2675.3482 (sec) ----------------
-TotEng   =     -3304.3176 KinEng   =       615.3633 Temp     =       285.1404 
-PotEng   =     -3919.6810 E_bond   =         1.0880 E_angle  =         2.1637 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       674.3809 
-E_coul   =     27098.8812 E_long   =    -31696.1947 Press    =     -1081.0526 
-Volume   =     11000.2332 
----------------- Step   495000 ----- CPU =   2702.7772 (sec) ----------------
-TotEng   =     -3266.9552 KinEng   =       661.7746 Temp     =       306.6460 
-PotEng   =     -3928.7298 E_bond   =         0.3767 E_angle  =         0.9780 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       643.3273 
-E_coul   =     27123.2672 E_long   =    -31696.6790 Press    =     -1257.9064 
-Volume   =     10841.1346 
-adapt  lambda = 0.75  q1 = -0.18  q2 = 0.045
----------------- Step   500000 ----- CPU =   2729.9451 (sec) ----------------
-TotEng   =     -3319.7016 KinEng   =       662.2073 Temp     =       306.8465 
-PotEng   =     -3981.9089 E_bond   =         0.5507 E_angle  =         1.9305 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       767.4053 
-E_coul   =     26944.6490 E_long   =    -31696.4444 Press    =       207.0579 
-Volume   =     10946.0005 
----------------- Step   505000 ----- CPU =   2755.8403 (sec) ----------------
-TotEng   =     -3260.3033 KinEng   =       679.6695 Temp     =       314.9379 
-PotEng   =     -3939.9728 E_bond   =         2.4868 E_angle  =         0.5106 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       750.1612 
-E_coul   =     27002.9942 E_long   =    -31696.1255 Press    =       501.5179 
-Volume   =     10785.1439 
----------------- Step   510000 ----- CPU =   2782.1052 (sec) ----------------
-TotEng   =     -3287.2293 KinEng   =       660.7313 Temp     =       306.1625 
-PotEng   =     -3947.9606 E_bond   =         0.9769 E_angle  =         1.3043 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       731.9271 
-E_coul   =     27015.5195 E_long   =    -31697.6884 Press    =       324.7076 
-Volume   =     10696.6079 
----------------- Step   515000 ----- CPU =   2808.2906 (sec) ----------------
-TotEng   =     -3331.8478 KinEng   =       676.2530 Temp     =       313.3548 
-PotEng   =     -4008.1008 E_bond   =         2.0756 E_angle  =         1.8035 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       750.0214 
-E_coul   =     26935.0844 E_long   =    -31697.0857 Press    =       -37.1603 
-Volume   =     10885.1045 
----------------- Step   520000 ----- CPU =   2834.4863 (sec) ----------------
-TotEng   =     -3300.1154 KinEng   =       660.9023 Temp     =       306.2418 
-PotEng   =     -3961.0177 E_bond   =         1.2646 E_angle  =         1.0446 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       779.5368 
-E_coul   =     26954.3742 E_long   =    -31697.2380 Press    =       430.1479 
-Volume   =     11080.0478 
----------------- Step   525000 ----- CPU =   2862.4607 (sec) ----------------
-TotEng   =     -3330.6155 KinEng   =       640.1286 Temp     =       296.6159 
-PotEng   =     -3970.7442 E_bond   =         0.8661 E_angle  =         2.1870 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       742.8676 
-E_coul   =     26980.8170 E_long   =    -31697.4819 Press    =      -337.1684 
-Volume   =     11130.2111 
----------------- Step   530000 ----- CPU =   2890.3554 (sec) ----------------
-TotEng   =     -3286.4935 KinEng   =       664.7684 Temp     =       308.0332 
-PotEng   =     -3951.2619 E_bond   =         0.5712 E_angle  =         1.2135 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       768.0906 
-E_coul   =     26974.3880 E_long   =    -31695.5251 Press    =       497.9143 
-Volume   =     11091.8396 
----------------- Step   535000 ----- CPU =   2917.9871 (sec) ----------------
-TotEng   =     -3283.7682 KinEng   =       658.5636 Temp     =       305.1581 
-PotEng   =     -3942.3318 E_bond   =         1.8519 E_angle  =         2.0985 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       691.5664 
-E_coul   =     27061.6751 E_long   =    -31699.5237 Press    =     -1001.2357 
-Volume   =     11006.3734 
----------------- Step   540000 ----- CPU =   2945.9952 (sec) ----------------
-TotEng   =     -3311.3096 KinEng   =       677.0431 Temp     =       313.7209 
-PotEng   =     -3988.3527 E_bond   =         1.2073 E_angle  =         3.4420 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       732.9881 
-E_coul   =     26971.7891 E_long   =    -31697.7791 Press    =      -447.8375 
-Volume   =     11071.8107 
----------------- Step   545000 ----- CPU =   2973.8656 (sec) ----------------
-TotEng   =     -3353.7934 KinEng   =       615.3086 Temp     =       285.1150 
-PotEng   =     -3969.1020 E_bond   =         1.5301 E_angle  =         1.1897 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       710.5437 
-E_coul   =     27016.5140 E_long   =    -31698.8795 Press    =      -826.3433 
-Volume   =     10909.8948 
----------------- Step   550000 ----- CPU =   3001.7619 (sec) ----------------
-TotEng   =     -3251.4687 KinEng   =       663.1567 Temp     =       307.2864 
-PotEng   =     -3914.6254 E_bond   =         1.0660 E_angle  =         2.3139 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       741.0021 
-E_coul   =     27039.1944 E_long   =    -31698.2018 Press    =       310.7260 
-Volume   =     10970.9199 
----------------- Step   555000 ----- CPU =   3029.4430 (sec) ----------------
-TotEng   =     -3277.7880 KinEng   =       671.9088 Temp     =       311.3418 
-PotEng   =     -3949.6968 E_bond   =         1.8000 E_angle  =         1.7733 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       766.5882 
-E_coul   =     26972.7890 E_long   =    -31692.6473 Press    =      1278.0270 
-Volume   =     10782.3895 
----------------- Step   560000 ----- CPU =   3057.1315 (sec) ----------------
-TotEng   =     -3337.6602 KinEng   =       621.0388 Temp     =       287.7702 
-PotEng   =     -3958.6990 E_bond   =         0.1542 E_angle  =         1.2319 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       757.0583 
-E_coul   =     26978.6809 E_long   =    -31695.8244 Press    =       -58.1022 
-Volume   =     11167.0071 
----------------- Step   565000 ----- CPU =   3084.7562 (sec) ----------------
-TotEng   =     -3320.8713 KinEng   =       639.5843 Temp     =       296.3636 
-PotEng   =     -3960.4556 E_bond   =         1.5682 E_angle  =         1.5760 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       773.0540 
-E_coul   =     26962.0989 E_long   =    -31698.7527 Press    =       354.7496 
-Volume   =     10991.5456 
----------------- Step   570000 ----- CPU =   3112.3111 (sec) ----------------
-TotEng   =     -3283.5884 KinEng   =       669.4225 Temp     =       310.1898 
-PotEng   =     -3953.0109 E_bond   =         0.9776 E_angle  =         0.5726 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       751.0253 
-E_coul   =     26992.6480 E_long   =    -31698.2344 Press    =       213.1690 
-Volume   =     11011.4297 
----------------- Step   575000 ----- CPU =   3140.3899 (sec) ----------------
-TotEng   =     -3282.6866 KinEng   =       642.7868 Temp     =       297.8476 
-PotEng   =     -3925.4735 E_bond   =         0.8055 E_angle  =         3.8914 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       753.3415 
-E_coul   =     27013.4399 E_long   =    -31696.9517 Press    =       387.8683 
-Volume   =     10996.1508 
----------------- Step   580000 ----- CPU =   3168.6707 (sec) ----------------
-TotEng   =     -3306.5688 KinEng   =       624.7193 Temp     =       289.4757 
-PotEng   =     -3931.2881 E_bond   =         0.8176 E_angle  =         2.0363 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       715.2757 
-E_coul   =     27050.5309 E_long   =    -31699.9486 Press    =      -361.0969 
-Volume   =     11202.7077 
----------------- Step   585000 ----- CPU =   3196.3595 (sec) ----------------
-TotEng   =     -3259.3174 KinEng   =       669.9141 Temp     =       310.4175 
-PotEng   =     -3929.2315 E_bond   =         0.7810 E_angle  =         2.2160 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       694.8412 
-E_coul   =     27066.8772 E_long   =    -31693.9470 Press    =      -740.0161 
-Volume   =     11070.6616 
----------------- Step   590000 ----- CPU =   3224.6243 (sec) ----------------
-TotEng   =     -3293.9750 KinEng   =       645.6611 Temp     =       299.1795 
-PotEng   =     -3939.6361 E_bond   =         1.6028 E_angle  =         0.5910 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       779.0970 
-E_coul   =     26974.4425 E_long   =    -31695.3694 Press    =       630.8082 
-Volume   =     10933.9243 
----------------- Step   595000 ----- CPU =   3252.2606 (sec) ----------------
-TotEng   =     -3280.9159 KinEng   =       639.0575 Temp     =       296.1195 
-PotEng   =     -3919.9734 E_bond   =         1.7545 E_angle  =         1.4886 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       754.3494 
-E_coul   =     27018.6068 E_long   =    -31696.1726 Press    =        74.1736 
-Volume   =     11077.7513 
-adapt  lambda = 0.7  q1 = -0.168  q2 = 0.042
----------------- Step   600000 ----- CPU =   3279.9323 (sec) ----------------
-TotEng   =     -3286.7557 KinEng   =       673.5752 Temp     =       312.1140 
-PotEng   =     -3960.3309 E_bond   =         0.8551 E_angle  =         1.5229 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       805.7113 
-E_coul   =     26928.3190 E_long   =    -31696.7391 Press    =      1286.1393 
-Volume   =     10980.9960 
----------------- Step   605000 ----- CPU =   3306.0532 (sec) ----------------
-TotEng   =     -3283.7584 KinEng   =       653.8057 Temp     =       302.9534 
-PotEng   =     -3937.5641 E_bond   =         0.9593 E_angle  =         1.3464 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       755.1544 
-E_coul   =     27000.6133 E_long   =    -31695.6376 Press    =       421.5802 
-Volume   =     10840.7329 
----------------- Step   610000 ----- CPU =   3331.6937 (sec) ----------------
-TotEng   =     -3366.7656 KinEng   =       632.3441 Temp     =       293.0088 
-PotEng   =     -3999.1097 E_bond   =         1.5934 E_angle  =         1.2498 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       759.5897 
-E_coul   =     26932.6108 E_long   =    -31694.1534 Press    =        70.0111 
-Volume   =     10891.6713 
----------------- Step   615000 ----- CPU =   3357.9812 (sec) ----------------
-TotEng   =     -3323.1866 KinEng   =       667.8655 Temp     =       309.4683 
-PotEng   =     -3991.0521 E_bond   =         0.8031 E_angle  =         1.9722 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       713.3085 
-E_coul   =     26991.8036 E_long   =    -31698.9394 Press    =      -765.6580 
-Volume   =     11008.5002 
----------------- Step   620000 ----- CPU =   3383.9299 (sec) ----------------
-TotEng   =     -3282.1232 KinEng   =       637.8671 Temp     =       295.5680 
-PotEng   =     -3919.9904 E_bond   =         2.0027 E_angle  =         1.6630 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       739.6596 
-E_coul   =     27033.9645 E_long   =    -31697.2801 Press    =       779.6495 
-Volume   =     10593.4508 
----------------- Step   625000 ----- CPU =   3411.5133 (sec) ----------------
-TotEng   =     -3336.3780 KinEng   =       645.9420 Temp     =       299.3096 
-PotEng   =     -3982.3200 E_bond   =         1.2579 E_angle  =         0.8999 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       755.1157 
-E_coul   =     26957.1922 E_long   =    -31696.7856 Press    =        65.8139 
-Volume   =     10998.0327 
----------------- Step   630000 ----- CPU =   3438.9510 (sec) ----------------
-TotEng   =     -3280.5945 KinEng   =       631.6570 Temp     =       292.6904 
-PotEng   =     -3912.2515 E_bond   =         0.3270 E_angle  =         1.6595 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       728.9825 
-E_coul   =     27052.0286 E_long   =    -31695.2492 Press    =      -212.1891 
-Volume   =     11097.7487 
----------------- Step   635000 ----- CPU =   3466.4381 (sec) ----------------
-TotEng   =     -3314.5326 KinEng   =       655.5008 Temp     =       303.7388 
-PotEng   =     -3970.0334 E_bond   =         0.6726 E_angle  =         1.7240 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       658.2658 
-E_coul   =     27067.1854 E_long   =    -31697.8811 Press    =     -1715.1464 
-Volume   =     10945.8249 
----------------- Step   640000 ----- CPU =   3494.4070 (sec) ----------------
-TotEng   =     -3319.7689 KinEng   =       626.8453 Temp     =       290.4608 
-PotEng   =     -3946.6142 E_bond   =         1.3442 E_angle  =         1.9096 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       766.2298 
-E_coul   =     26980.5607 E_long   =    -31696.6585 Press    =       497.3238 
-Volume   =     11112.7744 
----------------- Step   645000 ----- CPU =   3522.4685 (sec) ----------------
-TotEng   =     -3271.5131 KinEng   =       676.6897 Temp     =       313.5571 
-PotEng   =     -3948.2027 E_bond   =         1.7611 E_angle  =         0.7674 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       748.5932 
-E_coul   =     26993.3967 E_long   =    -31692.7211 Press    =       303.2085 
-Volume   =     10907.6033 
----------------- Step   650000 ----- CPU =   3550.9884 (sec) ----------------
-TotEng   =     -3352.0976 KinEng   =       632.3797 Temp     =       293.0253 
-PotEng   =     -3984.4773 E_bond   =         2.3127 E_angle  =         2.0833 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       715.0669 
-E_coul   =     26993.7226 E_long   =    -31697.6629 Press    =      -986.8835 
-Volume   =     11145.3920 
----------------- Step   655000 ----- CPU =   3578.6801 (sec) ----------------
-TotEng   =     -3317.3159 KinEng   =       673.3862 Temp     =       312.0264 
-PotEng   =     -3990.7021 E_bond   =         0.3322 E_angle  =         2.3344 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       783.7337 
-E_coul   =     26917.7234 E_long   =    -31694.8258 Press    =       106.4784 
-Volume   =     11246.8534 
----------------- Step   660000 ----- CPU =   3606.4383 (sec) ----------------
-TotEng   =     -3358.6356 KinEng   =       612.2230 Temp     =       283.6853 
-PotEng   =     -3970.8586 E_bond   =         2.0466 E_angle  =         3.3559 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       757.7563 
-E_coul   =     26963.7833 E_long   =    -31697.8008 Press    =      -239.1874 
-Volume   =     11125.2455 
----------------- Step   665000 ----- CPU =   3633.6268 (sec) ----------------
-TotEng   =     -3281.1286 KinEng   =       665.6609 Temp     =       308.4467 
-PotEng   =     -3946.7895 E_bond   =         1.3869 E_angle  =         3.3384 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       718.2274 
-E_coul   =     27024.6577 E_long   =    -31694.3998 Press    =      -482.2415 
-Volume   =     11013.3465 
----------------- Step   670000 ----- CPU =   3660.6446 (sec) ----------------
-TotEng   =     -3295.0012 KinEng   =       628.4329 Temp     =       291.1964 
-PotEng   =     -3923.4341 E_bond   =         1.0698 E_angle  =         2.0100 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       728.2812 
-E_coul   =     27040.6610 E_long   =    -31695.4561 Press    =      -380.7799 
-Volume   =     11169.1631 
----------------- Step   675000 ----- CPU =   3688.2130 (sec) ----------------
-TotEng   =     -3276.3480 KinEng   =       663.2477 Temp     =       307.3286 
-PotEng   =     -3939.5958 E_bond   =         0.8179 E_angle  =         1.6618 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       772.4019 
-E_coul   =     26984.1332 E_long   =    -31698.6106 Press    =       642.5822 
-Volume   =     11009.7430 
----------------- Step   680000 ----- CPU =   3715.8585 (sec) ----------------
-TotEng   =     -3298.0899 KinEng   =       622.0408 Temp     =       288.2345 
-PotEng   =     -3920.1307 E_bond   =         1.7797 E_angle  =         2.3703 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       698.7714 
-E_coul   =     27072.8336 E_long   =    -31695.8857 Press    =      -420.0144 
-Volume   =     10950.2352 
----------------- Step   685000 ----- CPU =   3743.6048 (sec) ----------------
-TotEng   =     -3268.4644 KinEng   =       642.6689 Temp     =       297.7930 
-PotEng   =     -3911.1333 E_bond   =         1.2132 E_angle  =         0.7133 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       769.2296 
-E_coul   =     27014.8411 E_long   =    -31697.1304 Press    =       808.3071 
-Volume   =     10956.6940 
----------------- Step   690000 ----- CPU =   3771.1664 (sec) ----------------
-TotEng   =     -3330.4430 KinEng   =       658.4575 Temp     =       305.1089 
-PotEng   =     -3988.9005 E_bond   =         0.9855 E_angle  =         3.3230 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       792.4416 
-E_coul   =     26912.3387 E_long   =    -31697.9892 Press    =       326.9942 
-Volume   =     11264.0041 
----------------- Step   695000 ----- CPU =   3798.6658 (sec) ----------------
-TotEng   =     -3325.3946 KinEng   =       651.2336 Temp     =       301.7616 
-PotEng   =     -3976.6283 E_bond   =         2.3379 E_angle  =         1.3880 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       798.5773 
-E_coul   =     26919.2253 E_long   =    -31698.1568 Press    =       556.8012 
-Volume   =     11054.3589 
-adapt  lambda = 0.65  q1 = -0.156  q2 = 0.039
----------------- Step   700000 ----- CPU =   3827.5275 (sec) ----------------
-TotEng   =     -3288.5793 KinEng   =       635.8093 Temp     =       294.6144 
-PotEng   =     -3924.3886 E_bond   =         0.5552 E_angle  =         4.9859 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       747.6903 
-E_coul   =     27018.8816 E_long   =    -31696.5016 Press    =        71.5096 
-Volume   =     11052.1157 
----------------- Step   705000 ----- CPU =   3853.2620 (sec) ----------------
-TotEng   =     -3344.1917 KinEng   =       649.2507 Temp     =       300.8427 
-PotEng   =     -3993.4424 E_bond   =         1.6624 E_angle  =         3.0223 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       809.9483 
-E_coul   =     26887.4809 E_long   =    -31695.5563 Press    =       779.9936 
-Volume   =     11014.2710 
----------------- Step   710000 ----- CPU =   3879.7637 (sec) ----------------
-TotEng   =     -3269.6560 KinEng   =       650.9614 Temp     =       301.6354 
-PotEng   =     -3920.6174 E_bond   =         0.5061 E_angle  =         2.4603 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       704.7124 
-E_coul   =     27065.2091 E_long   =    -31693.5054 Press    =      -327.4397 
-Volume   =     10781.9768 
----------------- Step   715000 ----- CPU =   3906.1696 (sec) ----------------
-TotEng   =     -3288.5112 KinEng   =       660.8912 Temp     =       306.2366 
-PotEng   =     -3949.4024 E_bond   =         0.4205 E_angle  =         2.6574 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       715.6219 
-E_coul   =     27028.0560 E_long   =    -31696.1582 Press    =      -775.7687 
-Volume   =     11339.3919 
----------------- Step   720000 ----- CPU =   3932.2439 (sec) ----------------
-TotEng   =     -3341.2437 KinEng   =       658.8628 Temp     =       305.2967 
-PotEng   =     -4000.1066 E_bond   =         1.7683 E_angle  =         2.4952 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       758.2992 
-E_coul   =     26932.1676 E_long   =    -31694.8368 Press    =      -161.0121 
-Volume   =     10962.8407 
----------------- Step   725000 ----- CPU =   3959.7621 (sec) ----------------
-TotEng   =     -3311.6543 KinEng   =       628.7296 Temp     =       291.3339 
-PotEng   =     -3940.3839 E_bond   =         1.8277 E_angle  =         1.5407 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       756.1159 
-E_coul   =     26995.6372 E_long   =    -31695.5054 Press    =       229.3290 
-Volume   =     11162.7128 
----------------- Step   730000 ----- CPU =   3987.2730 (sec) ----------------
-TotEng   =     -3338.2434 KinEng   =       634.0390 Temp     =       293.7941 
-PotEng   =     -3972.2824 E_bond   =         0.7059 E_angle  =         3.7185 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       723.0949 
-E_coul   =     26996.5515 E_long   =    -31696.3532 Press    =      -709.8180 
-Volume   =     11037.0003 
----------------- Step   735000 ----- CPU =   4014.7020 (sec) ----------------
-TotEng   =     -3289.6210 KinEng   =       672.1766 Temp     =       311.4659 
-PotEng   =     -3961.7976 E_bond   =         1.2229 E_angle  =         2.9072 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       764.5196 
-E_coul   =     26965.8978 E_long   =    -31696.3451 Press    =       407.4248 
-Volume   =     10913.0841 
----------------- Step   740000 ----- CPU =   4042.5414 (sec) ----------------
-TotEng   =     -3313.7001 KinEng   =       639.5373 Temp     =       296.3419 
-PotEng   =     -3953.2374 E_bond   =         3.1088 E_angle  =         1.9351 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       758.2480 
-E_coul   =     26980.1792 E_long   =    -31696.7085 Press    =       401.3674 
-Volume   =     10968.0286 
----------------- Step   745000 ----- CPU =   4070.0608 (sec) ----------------
-TotEng   =     -3280.4813 KinEng   =       655.6999 Temp     =       303.8311 
-PotEng   =     -3936.1812 E_bond   =         2.1691 E_angle  =         1.7080 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       762.7674 
-E_coul   =     26989.9009 E_long   =    -31692.7266 Press    =       517.1966 
-Volume   =     10913.6924 
----------------- Step   750000 ----- CPU =   4097.8234 (sec) ----------------
-TotEng   =     -3352.7051 KinEng   =       635.8785 Temp     =       294.6465 
-PotEng   =     -3988.5836 E_bond   =         2.0759 E_angle  =         3.6742 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       810.6886 
-E_coul   =     26891.9003 E_long   =    -31696.9227 Press    =       950.4682 
-Volume   =     11004.4252 
----------------- Step   755000 ----- CPU =   4126.9022 (sec) ----------------
-TotEng   =     -3306.2564 KinEng   =       666.7237 Temp     =       308.9392 
-PotEng   =     -3972.9801 E_bond   =         2.1891 E_angle  =         2.1114 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       766.7083 
-E_coul   =     26950.4019 E_long   =    -31694.3908 Press    =      1057.5569 
-Volume   =     10654.0804 
----------------- Step   760000 ----- CPU =   4154.9972 (sec) ----------------
-TotEng   =     -3337.0546 KinEng   =       655.8825 Temp     =       303.9157 
-PotEng   =     -3992.9371 E_bond   =         1.3200 E_angle  =         1.3829 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       704.5964 
-E_coul   =     26993.8781 E_long   =    -31694.1145 Press    =      -857.1421 
-Volume   =     10834.6402 
----------------- Step   765000 ----- CPU =   4182.5166 (sec) ----------------
-TotEng   =     -3400.1961 KinEng   =       604.5937 Temp     =       280.1501 
-PotEng   =     -4004.7898 E_bond   =         0.3957 E_angle  =         1.6042 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       798.2570 
-E_coul   =     26891.1516 E_long   =    -31696.1984 Press    =       641.8381 
-Volume   =     10857.5803 
----------------- Step   770000 ----- CPU =   4210.2043 (sec) ----------------
-TotEng   =     -3350.8602 KinEng   =       617.3569 Temp     =       286.0641 
-PotEng   =     -3968.2171 E_bond   =         1.2583 E_angle  =         1.2214 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       754.4811 
-E_coul   =     26968.9555 E_long   =    -31694.1334 Press    =       297.4269 
-Volume   =     10856.9968 
----------------- Step   775000 ----- CPU =   4238.2994 (sec) ----------------
-TotEng   =     -3361.0646 KinEng   =       624.2634 Temp     =       289.2644 
-PotEng   =     -3985.3280 E_bond   =         1.3450 E_angle  =         2.2580 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       751.4128 
-E_coul   =     26956.4562 E_long   =    -31696.8000 Press    =        -3.7759 
-Volume   =     10901.2024 
----------------- Step   780000 ----- CPU =   4266.3344 (sec) ----------------
-TotEng   =     -3374.2917 KinEng   =       606.1081 Temp     =       280.8518 
-PotEng   =     -3980.3998 E_bond   =         2.4530 E_angle  =         0.5237 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       753.8216 
-E_coul   =     26957.5402 E_long   =    -31694.7383 Press    =       265.2023 
-Volume   =     10862.5987 
----------------- Step   785000 ----- CPU =   4293.6227 (sec) ----------------
-TotEng   =     -3358.1140 KinEng   =       614.2647 Temp     =       284.6313 
-PotEng   =     -3972.3787 E_bond   =         0.1975 E_angle  =         1.2500 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       812.1718 
-E_coul   =     26913.2141 E_long   =    -31699.2121 Press    =       933.9179 
-Volume   =     11203.1131 
----------------- Step   790000 ----- CPU =   4320.7232 (sec) ----------------
-TotEng   =     -3258.5200 KinEng   =       664.5478 Temp     =       307.9309 
-PotEng   =     -3923.0678 E_bond   =         0.4689 E_angle  =         1.3421 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       751.1048 
-E_coul   =     27019.2802 E_long   =    -31695.2638 Press    =       148.3227 
-Volume   =     11158.1035 
----------------- Step   795000 ----- CPU =   4348.4427 (sec) ----------------
-TotEng   =     -3281.0787 KinEng   =       676.5769 Temp     =       313.5049 
-PotEng   =     -3957.6556 E_bond   =         0.3541 E_angle  =         1.7465 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       716.7517 
-E_coul   =     27018.3164 E_long   =    -31694.8243 Press    =      -861.2890 
-Volume   =     11145.1045 
-adapt  lambda = 0.6  q1 = -0.144  q2 = 0.036
----------------- Step   800000 ----- CPU =   4376.4608 (sec) ----------------
-TotEng   =     -3336.2824 KinEng   =       643.2815 Temp     =       298.0768 
-PotEng   =     -3979.5639 E_bond   =         1.2605 E_angle  =         1.6899 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       762.3939 
-E_coul   =     26951.2911 E_long   =    -31696.1994 Press    =       502.7766 
-Volume   =     10811.0653 
----------------- Step   805000 ----- CPU =   4402.5740 (sec) ----------------
-TotEng   =     -3300.1895 KinEng   =       672.6202 Temp     =       311.6715 
-PotEng   =     -3972.8097 E_bond   =         0.9570 E_angle  =         1.3213 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       777.9901 
-E_coul   =     26941.8238 E_long   =    -31694.9018 Press    =       549.6916 
-Volume   =     11008.3494 
----------------- Step   810000 ----- CPU =   4428.6215 (sec) ----------------
-TotEng   =     -3299.7519 KinEng   =       665.7491 Temp     =       308.4876 
-PotEng   =     -3965.5010 E_bond   =         1.0042 E_angle  =         1.7856 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       755.4246 
-E_coul   =     26972.2428 E_long   =    -31695.9581 Press    =        91.6614 
-Volume   =     11053.3374 
----------------- Step   815000 ----- CPU =   4453.8263 (sec) ----------------
-TotEng   =     -3293.5422 KinEng   =       662.9807 Temp     =       307.2048 
-PotEng   =     -3956.5229 E_bond   =         1.9925 E_angle  =         1.6531 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       734.6662 
-E_coul   =     27001.5071 E_long   =    -31696.3418 Press    =      -595.9048 
-Volume   =     11215.8040 
----------------- Step   820000 ----- CPU =   4479.3923 (sec) ----------------
-TotEng   =     -3233.1271 KinEng   =       681.2027 Temp     =       315.6483 
-PotEng   =     -3914.3298 E_bond   =         0.7782 E_angle  =         2.0051 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       717.7468 
-E_coul   =     27059.2001 E_long   =    -31694.0600 Press    =      -146.3384 
-Volume   =     10889.4404 
----------------- Step   825000 ----- CPU =   4507.8701 (sec) ----------------
-TotEng   =     -3260.3312 KinEng   =       662.8299 Temp     =       307.1350 
-PotEng   =     -3923.1612 E_bond   =         0.7682 E_angle  =         1.9354 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       722.5658 
-E_coul   =     27046.7824 E_long   =    -31695.2129 Press    =       161.3802 
-Volume   =     10800.3475 
----------------- Step   830000 ----- CPU =   4535.2695 (sec) ----------------
-TotEng   =     -3307.4545 KinEng   =       638.6755 Temp     =       295.9425 
-PotEng   =     -3946.1300 E_bond   =         0.8319 E_angle  =         1.6169 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       746.9757 
-E_coul   =     27000.4327 E_long   =    -31695.9871 Press    =      -238.7388 
-Volume   =     11104.3415 
----------------- Step   835000 ----- CPU =   4562.9209 (sec) ----------------
-TotEng   =     -3336.5643 KinEng   =       642.1350 Temp     =       297.5455 
-PotEng   =     -3978.6993 E_bond   =         0.3253 E_angle  =         1.2003 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       796.7111 
-E_coul   =     26917.8657 E_long   =    -31694.8018 Press    =      1182.8943 
-Volume   =     10791.7495 
----------------- Step   840000 ----- CPU =   4590.2735 (sec) ----------------
-TotEng   =     -3327.6869 KinEng   =       619.5112 Temp     =       287.0624 
-PotEng   =     -3947.1981 E_bond   =         1.2011 E_angle  =         1.9038 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       716.5719 
-E_coul   =     27026.8654 E_long   =    -31693.7403 Press    =      -751.9425 
-Volume   =     11095.8942 
----------------- Step   845000 ----- CPU =   4617.9497 (sec) ----------------
-TotEng   =     -3337.3124 KinEng   =       643.0616 Temp     =       297.9749 
-PotEng   =     -3980.3740 E_bond   =         1.6343 E_angle  =         2.2284 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       747.0550 
-E_coul   =     26963.4720 E_long   =    -31694.7637 Press    =       141.4922 
-Volume   =     10688.1094 
----------------- Step   850000 ----- CPU =   4645.6248 (sec) ----------------
-TotEng   =     -3276.4025 KinEng   =       647.3447 Temp     =       299.9596 
-PotEng   =     -3923.7472 E_bond   =         0.3566 E_angle  =         1.7346 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       715.1900 
-E_coul   =     27052.3778 E_long   =    -31693.4063 Press    =      -490.7275 
-Volume   =     11153.1257 
----------------- Step   855000 ----- CPU =   4673.6718 (sec) ----------------
-TotEng   =     -3340.3328 KinEng   =       631.4017 Temp     =       292.5721 
-PotEng   =     -3971.7345 E_bond   =         0.9481 E_angle  =         2.8112 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       724.3134 
-E_coul   =     26995.2121 E_long   =    -31695.0193 Press    =      -644.9582 
-Volume   =     11078.5991 
----------------- Step   860000 ----- CPU =   4702.2790 (sec) ----------------
-TotEng   =     -3356.8111 KinEng   =       604.3476 Temp     =       280.0360 
-PotEng   =     -3961.1586 E_bond   =         0.8874 E_angle  =         2.2071 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       716.3946 
-E_coul   =     27018.5057 E_long   =    -31699.1534 Press    =      -518.2708 
-Volume   =     10847.6844 
----------------- Step   865000 ----- CPU =   4730.7516 (sec) ----------------
-TotEng   =     -3336.2457 KinEng   =       641.8125 Temp     =       297.3961 
-PotEng   =     -3978.0582 E_bond   =         0.5182 E_angle  =         2.4374 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       775.2924 
-E_coul   =     26938.7115 E_long   =    -31695.0176 Press    =       691.2574 
-Volume   =     10864.8508 
----------------- Step   870000 ----- CPU =   4758.3143 (sec) ----------------
-TotEng   =     -3287.6912 KinEng   =       655.5411 Temp     =       303.7575 
-PotEng   =     -3943.2324 E_bond   =         1.2653 E_angle  =         2.2389 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       765.8111 
-E_coul   =     26983.7331 E_long   =    -31696.2808 Press    =       602.2266 
-Volume   =     10952.3684 
----------------- Step   875000 ----- CPU =   4786.0211 (sec) ----------------
-TotEng   =     -3302.6988 KinEng   =       634.6543 Temp     =       294.0792 
-PotEng   =     -3937.3531 E_bond   =         1.1109 E_angle  =         1.9110 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       732.9282 
-E_coul   =     27020.6188 E_long   =    -31693.9219 Press    =      -483.3578 
-Volume   =     11119.6363 
----------------- Step   880000 ----- CPU =   4813.7984 (sec) ----------------
-TotEng   =     -3301.8949 KinEng   =       646.5954 Temp     =       299.6124 
-PotEng   =     -3948.4903 E_bond   =         1.0064 E_angle  =         0.6885 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       729.0609 
-E_coul   =     27018.4285 E_long   =    -31697.6746 Press    =      -140.7106 
-Volume   =     10964.6585 
----------------- Step   885000 ----- CPU =   4841.6419 (sec) ----------------
-TotEng   =     -3331.2164 KinEng   =       639.9109 Temp     =       296.5150 
-PotEng   =     -3971.1274 E_bond   =         0.2985 E_angle  =         1.9349 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       767.4527 
-E_coul   =     26952.0329 E_long   =    -31692.8464 Press    =       186.7991 
-Volume   =     11106.7627 
----------------- Step   890000 ----- CPU =   4869.4787 (sec) ----------------
-TotEng   =     -3266.5429 KinEng   =       673.0280 Temp     =       311.8604 
-PotEng   =     -3939.5709 E_bond   =         0.8094 E_angle  =         0.5100 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       682.4430 
-E_coul   =     27071.3907 E_long   =    -31694.7239 Press    =     -1261.4741 
-Volume   =     10981.3405 
----------------- Step   895000 ----- CPU =   4897.1936 (sec) ----------------
-TotEng   =     -3226.5789 KinEng   =       701.4012 Temp     =       325.0077 
-PotEng   =     -3927.9802 E_bond   =         0.6393 E_angle  =         2.4529 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       792.4506 
-E_coul   =     26971.2703 E_long   =    -31694.7933 Press    =      1386.0314 
-Volume   =     10977.0769 
-adapt  lambda = 0.55  q1 = -0.132  q2 = 0.033
----------------- Step   900000 ----- CPU =   4924.9851 (sec) ----------------
-TotEng   =     -3312.1936 KinEng   =       626.0833 Temp     =       290.1077 
-PotEng   =     -3938.2769 E_bond   =         1.0771 E_angle  =         1.2333 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       745.6329 
-E_coul   =     27006.8881 E_long   =    -31693.1084 Press    =       235.4017 
-Volume   =     10879.3495 
----------------- Step   905000 ----- CPU =   4951.1405 (sec) ----------------
-TotEng   =     -3269.5724 KinEng   =       647.4385 Temp     =       300.0031 
-PotEng   =     -3917.0109 E_bond   =         0.3909 E_angle  =         1.2848 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       759.3629 
-E_coul   =     27018.1343 E_long   =    -31696.1838 Press    =       835.7695 
-Volume   =     10836.0582 
----------------- Step   910000 ----- CPU =   4977.3868 (sec) ----------------
-TotEng   =     -3259.7098 KinEng   =       619.8806 Temp     =       287.2336 
-PotEng   =     -3879.5904 E_bond   =         1.1693 E_angle  =         0.9127 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       707.7481 
-E_coul   =     27105.0203 E_long   =    -31694.4408 Press    =      -267.7404 
-Volume   =     10986.2906 
----------------- Step   915000 ----- CPU =   5003.6379 (sec) ----------------
-TotEng   =     -3341.9220 KinEng   =       658.8574 Temp     =       305.2942 
-PotEng   =     -4000.7794 E_bond   =         1.4726 E_angle  =         0.8096 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       785.7065 
-E_coul   =     26903.0517 E_long   =    -31691.8198 Press    =       687.5198 
-Volume   =     10886.2840 
----------------- Step   920000 ----- CPU =   5030.2779 (sec) ----------------
-TotEng   =     -3314.5066 KinEng   =       656.7345 Temp     =       304.3105 
-PotEng   =     -3971.2411 E_bond   =         0.6578 E_angle  =         1.4449 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       775.6482 
-E_coul   =     26945.6965 E_long   =    -31694.6885 Press    =       630.1847 
-Volume   =     10869.9866 
----------------- Step   925000 ----- CPU =   5058.0896 (sec) ----------------
-TotEng   =     -3288.4747 KinEng   =       665.8206 Temp     =       308.5207 
-PotEng   =     -3954.2953 E_bond   =         1.0554 E_angle  =         0.7692 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       711.8217 
-E_coul   =     27029.4972 E_long   =    -31697.4388 Press    =      -809.0469 
-Volume   =     11120.1189 
----------------- Step   930000 ----- CPU =   5085.5775 (sec) ----------------
-TotEng   =     -3352.6639 KinEng   =       627.0933 Temp     =       290.5757 
-PotEng   =     -3979.7572 E_bond   =         0.4325 E_angle  =         0.4331 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       787.8530 
-E_coul   =     26925.6212 E_long   =    -31694.0970 Press    =       863.2074 
-Volume   =     10927.3009 
----------------- Step   935000 ----- CPU =   5113.2056 (sec) ----------------
-TotEng   =     -3280.7395 KinEng   =       679.4103 Temp     =       314.8178 
-PotEng   =     -3960.1499 E_bond   =         1.1599 E_angle  =         0.6663 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       754.7681 
-E_coul   =     26977.6971 E_long   =    -31694.4413 Press    =       161.1885 
-Volume   =     11115.0598 
----------------- Step   940000 ----- CPU =   5140.6220 (sec) ----------------
-TotEng   =     -3300.4970 KinEng   =       630.9986 Temp     =       292.3853 
-PotEng   =     -3931.4956 E_bond   =         0.8688 E_angle  =         1.1137 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       726.7836 
-E_coul   =     27033.2681 E_long   =    -31693.5298 Press    =      -475.6142 
-Volume   =     11062.6843 
----------------- Step   945000 ----- CPU =   5167.7945 (sec) ----------------
-TotEng   =     -3346.5608 KinEng   =       616.6969 Temp     =       285.7583 
-PotEng   =     -3963.2577 E_bond   =         0.3448 E_angle  =         1.9115 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       797.3150 
-E_coul   =     26936.1655 E_long   =    -31698.9945 Press    =       597.9085 
-Volume   =     11114.3826 
----------------- Step   950000 ----- CPU =   5195.1602 (sec) ----------------
-TotEng   =     -3313.8562 KinEng   =       685.1862 Temp     =       317.4942 
-PotEng   =     -3999.0424 E_bond   =         0.6345 E_angle  =         1.1502 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       718.1055 
-E_coul   =     26974.9467 E_long   =    -31693.8792 Press    =     -1194.5242 
-Volume   =     11191.3655 
----------------- Step   955000 ----- CPU =   5223.2327 (sec) ----------------
-TotEng   =     -3329.6028 KinEng   =       646.1704 Temp     =       299.4154 
-PotEng   =     -3975.7732 E_bond   =         0.6317 E_angle  =         0.9622 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       745.9271 
-E_coul   =     26972.4705 E_long   =    -31695.7647 Press    =      -269.3523 
-Volume   =     11128.2312 
----------------- Step   960000 ----- CPU =   5251.2350 (sec) ----------------
-TotEng   =     -3289.4357 KinEng   =       647.6506 Temp     =       300.1013 
-PotEng   =     -3937.0863 E_bond   =         0.7613 E_angle  =         0.8934 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       724.8564 
-E_coul   =     27033.0068 E_long   =    -31696.6042 Press    =       234.6366 
-Volume   =     10878.8053 
----------------- Step   965000 ----- CPU =   5278.8982 (sec) ----------------
-TotEng   =     -3288.1023 KinEng   =       629.7627 Temp     =       291.8126 
-PotEng   =     -3917.8651 E_bond   =         0.8472 E_angle  =         0.6794 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       711.8736 
-E_coul   =     27064.8380 E_long   =    -31696.1033 Press    =      -141.6922 
-Volume   =     10926.9460 
----------------- Step   970000 ----- CPU =   5306.9641 (sec) ----------------
-TotEng   =     -3310.9365 KinEng   =       650.0001 Temp     =       301.1900 
-PotEng   =     -3960.9366 E_bond   =         0.9977 E_angle  =         1.7178 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       707.4173 
-E_coul   =     27024.0667 E_long   =    -31695.1362 Press    =      -563.1140 
-Volume   =     10769.4456 
----------------- Step   975000 ----- CPU =   5336.1252 (sec) ----------------
-TotEng   =     -3324.1423 KinEng   =       658.3141 Temp     =       305.0424 
-PotEng   =     -3982.4564 E_bond   =         0.9179 E_angle  =         1.8462 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       735.1133 
-E_coul   =     26974.0436 E_long   =    -31694.3775 Press    =      -637.7186 
-Volume   =     11228.7596 
----------------- Step   980000 ----- CPU =   5363.9663 (sec) ----------------
-TotEng   =     -3234.6135 KinEng   =       674.2102 Temp     =       312.4082 
-PotEng   =     -3908.8237 E_bond   =         0.3346 E_angle  =         1.3397 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       765.4657 
-E_coul   =     27017.1859 E_long   =    -31693.1495 Press    =       508.7792 
-Volume   =     11287.9131 
----------------- Step   985000 ----- CPU =   5391.3874 (sec) ----------------
-TotEng   =     -3281.0871 KinEng   =       652.8081 Temp     =       302.4912 
-PotEng   =     -3933.8952 E_bond   =         0.8022 E_angle  =         0.5516 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       744.1461 
-E_coul   =     27015.7604 E_long   =    -31695.1556 Press    =       497.8163 
-Volume   =     10855.7510 
----------------- Step   990000 ----- CPU =   5418.8590 (sec) ----------------
-TotEng   =     -3305.9913 KinEng   =       641.3567 Temp     =       297.1849 
-PotEng   =     -3947.3480 E_bond   =         0.0960 E_angle  =         1.2520 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       716.8477 
-E_coul   =     27026.9163 E_long   =    -31692.4600 Press    =     -1001.2136 
-Volume   =     11204.4359 
----------------- Step   995000 ----- CPU =   5447.2089 (sec) ----------------
-TotEng   =     -3273.5222 KinEng   =       683.8635 Temp     =       316.8812 
-PotEng   =     -3957.3857 E_bond   =         0.2469 E_angle  =         1.6182 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       689.2079 
-E_coul   =     27046.9720 E_long   =    -31695.4306 Press    =      -895.9458 
-Volume   =     10866.9412 
-adapt  lambda = 0.5  q1 = -0.12  q2 = 0.03
----------------- Step  1000000 ----- CPU =   5475.0357 (sec) ----------------
-TotEng   =     -3296.2655 KinEng   =       638.8819 Temp     =       296.0382 
-PotEng   =     -3935.1473 E_bond   =         1.1933 E_angle  =         1.1625 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       716.6961 
-E_coul   =     27041.9430 E_long   =    -31696.1423 Press    =      -132.6999 
-Volume   =     10887.9241 
----------------- Step  1005000 ----- CPU =   5501.2983 (sec) ----------------
-TotEng   =     -3274.9529 KinEng   =       650.8662 Temp     =       301.5913 
-PotEng   =     -3925.8191 E_bond   =         0.4248 E_angle  =         2.1567 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       719.1438 
-E_coul   =     27048.2309 E_long   =    -31695.7752 Press    =         0.4108 
-Volume   =     10802.5240 
----------------- Step  1010000 ----- CPU =   5527.3598 (sec) ----------------
-TotEng   =     -3304.3721 KinEng   =       640.2677 Temp     =       296.6803 
-PotEng   =     -3944.6399 E_bond   =         0.8315 E_angle  =         2.9513 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       741.4652 
-E_coul   =     27005.7119 E_long   =    -31695.5997 Press    =       -64.4707 
-Volume   =     11196.5312 
----------------- Step  1015000 ----- CPU =   5553.4994 (sec) ----------------
-TotEng   =     -3377.4192 KinEng   =       612.3764 Temp     =       283.7563 
-PotEng   =     -3989.7956 E_bond   =         0.5105 E_angle  =         1.1537 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       752.8854 
-E_coul   =     26951.8016 E_long   =    -31696.1468 Press    =       177.1126 
-Volume   =     10736.0232 
----------------- Step  1020000 ----- CPU =   5579.6367 (sec) ----------------
-TotEng   =     -3261.8392 KinEng   =       668.7391 Temp     =       309.8731 
-PotEng   =     -3930.5783 E_bond   =         1.4779 E_angle  =         1.2136 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       747.4257 
-E_coul   =     27013.2148 E_long   =    -31693.9103 Press    =      -627.7881 
-Volume   =     11607.3630 
----------------- Step  1025000 ----- CPU =   5606.9681 (sec) ----------------
-TotEng   =     -3284.1309 KinEng   =       647.4651 Temp     =       300.0154 
-PotEng   =     -3931.5961 E_bond   =         1.3715 E_angle  =         1.0437 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       765.3673 
-E_coul   =     26995.0999 E_long   =    -31694.4785 Press    =       908.2514 
-Volume   =     10889.5923 
----------------- Step  1030000 ----- CPU =   5634.9931 (sec) ----------------
-TotEng   =     -3279.3084 KinEng   =       602.8468 Temp     =       279.3406 
-PotEng   =     -3882.1552 E_bond   =         0.4863 E_angle  =         1.0688 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       749.1068 
-E_coul   =     27060.0066 E_long   =    -31692.8238 Press    =       343.0063 
-Volume   =     11115.0315 
----------------- Step  1035000 ----- CPU =   5663.4292 (sec) ----------------
-TotEng   =     -3306.9866 KinEng   =       640.1626 Temp     =       296.6316 
-PotEng   =     -3947.1492 E_bond   =         0.3087 E_angle  =         1.0253 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       724.7787 
-E_coul   =     27022.1229 E_long   =    -31695.3848 Press    =      -531.9147 
-Volume   =     11070.0815 
----------------- Step  1040000 ----- CPU =   5691.1104 (sec) ----------------
-TotEng   =     -3377.2811 KinEng   =       660.1979 Temp     =       305.9153 
-PotEng   =     -4037.4790 E_bond   =         0.6357 E_angle  =         0.5782 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       742.5235 
-E_coul   =     26916.6787 E_long   =    -31697.8950 Press    =      -501.6576 
-Volume   =     10802.6632 
----------------- Step  1045000 ----- CPU =   5719.0048 (sec) ----------------
-TotEng   =     -3261.2247 KinEng   =       666.7437 Temp     =       308.9485 
-PotEng   =     -3927.9684 E_bond   =         0.4041 E_angle  =         0.9185 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       709.0300 
-E_coul   =     27055.3931 E_long   =    -31693.7141 Press    =      -265.2374 
-Volume   =     10985.2320 
----------------- Step  1050000 ----- CPU =   5746.8117 (sec) ----------------
-TotEng   =     -3263.7081 KinEng   =       670.0555 Temp     =       310.4830 
-PotEng   =     -3933.7636 E_bond   =         0.2667 E_angle  =         0.5385 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       739.7412 
-E_coul   =     27022.2885 E_long   =    -31696.5984 Press    =       499.8930 
-Volume   =     10946.5772 
----------------- Step  1055000 ----- CPU =   5774.7581 (sec) ----------------
-TotEng   =     -3307.9931 KinEng   =       633.5333 Temp     =       293.5598 
-PotEng   =     -3941.5263 E_bond   =         1.2018 E_angle  =         0.7015 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       774.2093 
-E_coul   =     26976.3404 E_long   =    -31693.9793 Press    =      1332.9812 
-Volume   =     10691.2076 
----------------- Step  1060000 ----- CPU =   5802.5355 (sec) ----------------
-TotEng   =     -3324.0435 KinEng   =       631.8216 Temp     =       292.7666 
-PotEng   =     -3955.8650 E_bond   =         0.7449 E_angle  =         0.5605 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       724.2444 
-E_coul   =     27013.3714 E_long   =    -31694.7863 Press    =      -761.1404 
-Volume   =     11032.1955 
----------------- Step  1065000 ----- CPU =   5830.6772 (sec) ----------------
-TotEng   =     -3262.2758 KinEng   =       660.6425 Temp     =       306.1214 
-PotEng   =     -3922.9183 E_bond   =         0.9320 E_angle  =         0.8449 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       728.3094 
-E_coul   =     27043.3701 E_long   =    -31696.3746 Press    =       477.7757 
-Volume   =     10658.2586 
----------------- Step  1070000 ----- CPU =   5858.3096 (sec) ----------------
-TotEng   =     -3294.5752 KinEng   =       656.9539 Temp     =       304.4122 
-PotEng   =     -3951.5290 E_bond   =         0.8073 E_angle  =         2.0970 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       713.3096 
-E_coul   =     27029.7429 E_long   =    -31697.4858 Press    =      -447.8931 
-Volume   =     10874.2356 
----------------- Step  1075000 ----- CPU =   5886.4859 (sec) ----------------
-TotEng   =     -3302.9311 KinEng   =       655.3783 Temp     =       303.6821 
-PotEng   =     -3958.3093 E_bond   =         0.7108 E_angle  =         1.3775 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       700.9456 
-E_coul   =     27035.6816 E_long   =    -31697.0248 Press    =      -913.1596 
-Volume   =     11024.0874 
----------------- Step  1080000 ----- CPU =   5914.3516 (sec) ----------------
-TotEng   =     -3289.9715 KinEng   =       651.8641 Temp     =       302.0537 
-PotEng   =     -3941.8356 E_bond   =         0.7244 E_angle  =         1.1635 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       779.1603 
-E_coul   =     26971.6823 E_long   =    -31694.5661 Press    =       750.1701 
-Volume   =     11050.1684 
----------------- Step  1085000 ----- CPU =   5942.4669 (sec) ----------------
-TotEng   =     -3290.4534 KinEng   =       632.1725 Temp     =       292.9292 
-PotEng   =     -3922.6259 E_bond   =         0.8302 E_angle  =         1.8692 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       718.6715 
-E_coul   =     27047.9429 E_long   =    -31691.9397 Press    =      -307.5454 
-Volume   =     11060.4265 
----------------- Step  1090000 ----- CPU =   5970.4513 (sec) ----------------
-TotEng   =     -3297.5488 KinEng   =       648.1566 Temp     =       300.3358 
-PotEng   =     -3945.7054 E_bond   =         1.0991 E_angle  =         0.3624 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       744.3183 
-E_coul   =     27006.0864 E_long   =    -31697.5715 Press    =       431.0118 
-Volume   =     10818.5469 
----------------- Step  1095000 ----- CPU =   5998.9753 (sec) ----------------
-TotEng   =     -3320.1810 KinEng   =       651.6197 Temp     =       301.9405 
-PotEng   =     -3971.8008 E_bond   =         0.6051 E_angle  =         0.6326 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       728.2304 
-E_coul   =     26994.8722 E_long   =    -31696.1411 Press    =      -657.7104 
-Volume   =     11126.0712 
-adapt  lambda = 0.45  q1 = -0.108  q2 = 0.027
----------------- Step  1100000 ----- CPU =   6026.9369 (sec) ----------------
-TotEng   =     -3343.0100 KinEng   =       612.9768 Temp     =       284.0346 
-PotEng   =     -3955.9868 E_bond   =         0.3760 E_angle  =         2.5662 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       713.6723 
-E_coul   =     27022.3124 E_long   =    -31694.9137 Press    =      -764.2618 
-Volume   =     11200.4136 
----------------- Step  1105000 ----- CPU =   6052.8205 (sec) ----------------
-TotEng   =     -3349.6626 KinEng   =       629.0016 Temp     =       291.4600 
-PotEng   =     -3978.6643 E_bond   =         0.9333 E_angle  =         2.6912 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       738.7758 
-E_coul   =     26973.6123 E_long   =    -31694.6768 Press    =      -501.6489 
-Volume   =     10936.6270 
----------------- Step  1110000 ----- CPU =   6078.6139 (sec) ----------------
-TotEng   =     -3292.2912 KinEng   =       634.4623 Temp     =       293.9902 
-PotEng   =     -3926.7535 E_bond   =         1.7831 E_angle  =         1.4894 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       694.0458 
-E_coul   =     27067.2840 E_long   =    -31691.3558 Press    =      -964.4117 
-Volume   =     11112.4021 
----------------- Step  1115000 ----- CPU =   6105.0843 (sec) ----------------
-TotEng   =     -3241.8365 KinEng   =       666.9189 Temp     =       309.0296 
-PotEng   =     -3908.7554 E_bond   =         1.0831 E_angle  =         1.9588 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       740.1232 
-E_coul   =     27044.1006 E_long   =    -31696.0211 Press    =       437.7309 
-Volume   =     10988.0254 
----------------- Step  1120000 ----- CPU =   6130.9779 (sec) ----------------
-TotEng   =     -3289.5660 KinEng   =       668.1512 Temp     =       309.6007 
-PotEng   =     -3957.7172 E_bond   =         1.4795 E_angle  =         1.0472 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       771.0776 
-E_coul   =     26962.0610 E_long   =    -31693.3824 Press    =       648.6388 
-Volume   =     10877.4603 
----------------- Step  1125000 ----- CPU =   6159.2767 (sec) ----------------
-TotEng   =     -3283.6127 KinEng   =       663.3633 Temp     =       307.3821 
-PotEng   =     -3946.9760 E_bond   =         0.8431 E_angle  =         1.9178 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       730.2196 
-E_coul   =     27015.2721 E_long   =    -31695.2287 Press    =      -262.9660 
-Volume   =     11063.7889 
----------------- Step  1130000 ----- CPU =   6187.1317 (sec) ----------------
-TotEng   =     -3241.0721 KinEng   =       659.8300 Temp     =       305.7449 
-PotEng   =     -3900.9021 E_bond   =         1.5027 E_angle  =         1.3677 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       737.8407 
-E_coul   =     27051.9313 E_long   =    -31693.5445 Press    =       248.0902 
-Volume   =     11012.5468 
----------------- Step  1135000 ----- CPU =   6214.9906 (sec) ----------------
-TotEng   =     -3375.7369 KinEng   =       617.5565 Temp     =       286.1566 
-PotEng   =     -3993.2933 E_bond   =         1.5135 E_angle  =         0.9208 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       788.6894 
-E_coul   =     26913.0916 E_long   =    -31697.5087 Press    =       867.3764 
-Volume   =     10642.2709 
----------------- Step  1140000 ----- CPU =   6243.1339 (sec) ----------------
-TotEng   =     -3376.0502 KinEng   =       627.3341 Temp     =       290.6873 
-PotEng   =     -4003.3843 E_bond   =         0.6092 E_angle  =         1.4592 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       738.0354 
-E_coul   =     26952.6050 E_long   =    -31696.0932 Press    =      -319.0859 
-Volume   =     10859.0237 
----------------- Step  1145000 ----- CPU =   6270.3575 (sec) ----------------
-TotEng   =     -3304.6743 KinEng   =       641.8643 Temp     =       297.4201 
-PotEng   =     -3946.5386 E_bond   =         0.6666 E_angle  =         0.4645 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       761.4155 
-E_coul   =     26983.1563 E_long   =    -31692.2415 Press    =       598.2008 
-Volume   =     10917.8041 
----------------- Step  1150000 ----- CPU =   6298.0812 (sec) ----------------
-TotEng   =     -3297.5103 KinEng   =       632.3970 Temp     =       293.0332 
-PotEng   =     -3929.9072 E_bond   =         1.8131 E_angle  =         1.0486 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       751.0442 
-E_coul   =     27010.8459 E_long   =    -31694.6590 Press    =       256.3287 
-Volume   =     11027.2262 
----------------- Step  1155000 ----- CPU =   6326.0671 (sec) ----------------
-TotEng   =     -3315.3667 KinEng   =       628.3157 Temp     =       291.1421 
-PotEng   =     -3943.6824 E_bond   =         1.3123 E_angle  =         1.7312 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       755.3185 
-E_coul   =     26991.3847 E_long   =    -31693.4292 Press    =       448.3079 
-Volume   =     10915.4752 
----------------- Step  1160000 ----- CPU =   6353.2267 (sec) ----------------
-TotEng   =     -3300.5873 KinEng   =       650.4501 Temp     =       301.3985 
-PotEng   =     -3951.0374 E_bond   =         0.6260 E_angle  =         1.3427 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       759.1325 
-E_coul   =     26984.0583 E_long   =    -31696.1970 Press    =       190.8053 
-Volume   =     10987.6334 
----------------- Step  1165000 ----- CPU =   6380.5794 (sec) ----------------
-TotEng   =     -3273.5977 KinEng   =       644.6462 Temp     =       298.7092 
-PotEng   =     -3918.2439 E_bond   =         0.6685 E_angle  =         1.0933 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       742.3362 
-E_coul   =     27031.5415 E_long   =    -31693.8833 Press    =      -345.1881 
-Volume   =     11187.9818 
----------------- Step  1170000 ----- CPU =   6407.7613 (sec) ----------------
-TotEng   =     -3308.3642 KinEng   =       625.0951 Temp     =       289.6498 
-PotEng   =     -3933.4593 E_bond   =         1.0713 E_angle  =         1.1871 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       785.4167 
-E_coul   =     26970.4844 E_long   =    -31691.6188 Press    =       706.7337 
-Volume   =     11261.9859 
----------------- Step  1175000 ----- CPU =   6435.3098 (sec) ----------------
-TotEng   =     -3302.6498 KinEng   =       632.9887 Temp     =       293.3074 
-PotEng   =     -3935.6385 E_bond   =         1.1297 E_angle  =         1.4175 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       697.3090 
-E_coul   =     27062.0354 E_long   =    -31697.5301 Press    =     -1230.2302 
-Volume   =     11363.0202 
----------------- Step  1180000 ----- CPU =   6463.0777 (sec) ----------------
-TotEng   =     -3308.7158 KinEng   =       620.1626 Temp     =       287.3642 
-PotEng   =     -3928.8784 E_bond   =         0.9493 E_angle  =         0.6295 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       747.0858 
-E_coul   =     27019.3739 E_long   =    -31696.9169 Press    =        95.1147 
-Volume   =     10949.6017 
----------------- Step  1185000 ----- CPU =   6490.5265 (sec) ----------------
-TotEng   =     -3352.2289 KinEng   =       616.6951 Temp     =       285.7575 
-PotEng   =     -3968.9240 E_bond   =         0.5251 E_angle  =         1.0609 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       750.2099 
-E_coul   =     26974.8810 E_long   =    -31695.6009 Press    =       -23.4530 
-Volume   =     11088.3933 
----------------- Step  1190000 ----- CPU =   6518.3518 (sec) ----------------
-TotEng   =     -3339.9325 KinEng   =       654.4149 Temp     =       303.2357 
-PotEng   =     -3994.3473 E_bond   =         1.0102 E_angle  =         0.9210 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       731.4230 
-E_coul   =     26967.0692 E_long   =    -31694.7708 Press    =      -807.0512 
-Volume   =     11022.0607 
----------------- Step  1195000 ----- CPU =   6546.8653 (sec) ----------------
-TotEng   =     -3337.9707 KinEng   =       616.0344 Temp     =       285.4513 
-PotEng   =     -3954.0051 E_bond   =         1.4417 E_angle  =         1.7868 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       712.1733 
-E_coul   =     27026.4716 E_long   =    -31695.8785 Press    =     -1032.0712 
-Volume   =     11187.4679 
-adapt  lambda = 0.4  q1 = -0.096  q2 = 0.024
----------------- Step  1200000 ----- CPU =   6574.3225 (sec) ----------------
-TotEng   =     -3295.5942 KinEng   =       647.9350 Temp     =       300.2331 
-PotEng   =     -3943.5292 E_bond   =         0.9713 E_angle  =         1.9338 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       745.0100 
-E_coul   =     27003.6963 E_long   =    -31695.1407 Press    =      -214.3906 
-Volume   =     11054.8027 
----------------- Step  1205000 ----- CPU =   6600.2316 (sec) ----------------
-TotEng   =     -3324.1367 KinEng   =       641.7418 Temp     =       297.3634 
-PotEng   =     -3965.8784 E_bond   =         1.6221 E_angle  =         1.3727 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       719.7596 
-E_coul   =     27004.7309 E_long   =    -31693.3638 Press    =      -712.9115 
-Volume   =     10914.0572 
----------------- Step  1210000 ----- CPU =   6626.1756 (sec) ----------------
-TotEng   =     -3312.5056 KinEng   =       612.7555 Temp     =       283.9320 
-PotEng   =     -3925.2612 E_bond   =         0.6794 E_angle  =         3.0039 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       770.4074 
-E_coul   =     26993.2093 E_long   =    -31692.5612 Press    =       374.9037 
-Volume   =     11082.4131 
----------------- Step  1215000 ----- CPU =   6652.3257 (sec) ----------------
-TotEng   =     -3340.3554 KinEng   =       632.4787 Temp     =       293.0711 
-PotEng   =     -3972.8341 E_bond   =         1.1370 E_angle  =         0.9645 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       756.4382 
-E_coul   =     26961.2427 E_long   =    -31692.6166 Press    =       -30.0350 
-Volume   =     10941.0708 
----------------- Step  1220000 ----- CPU =   6677.9913 (sec) ----------------
-TotEng   =     -3270.9061 KinEng   =       653.6911 Temp     =       302.9003 
-PotEng   =     -3924.5972 E_bond   =         1.6036 E_angle  =         0.9444 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       715.9982 
-E_coul   =     27053.1843 E_long   =    -31696.3277 Press    =       -66.0629 
-Volume   =     10819.1004 
----------------- Step  1225000 ----- CPU =   6705.6940 (sec) ----------------
-TotEng   =     -3284.9256 KinEng   =       691.4105 Temp     =       320.3783 
-PotEng   =     -3976.3360 E_bond   =         2.4525 E_angle  =         0.9617 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       711.1953 
-E_coul   =     27003.5796 E_long   =    -31694.5252 Press    =      -727.4574 
-Volume   =     11118.5882 
----------------- Step  1230000 ----- CPU =   6733.7358 (sec) ----------------
-TotEng   =     -3278.9850 KinEng   =       653.7960 Temp     =       302.9489 
-PotEng   =     -3932.7810 E_bond   =         1.0215 E_angle  =         2.4012 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       737.7405 
-E_coul   =     27019.7768 E_long   =    -31693.7209 Press    =       176.4167 
-Volume   =     10917.8999 
----------------- Step  1235000 ----- CPU =   6762.0534 (sec) ----------------
-TotEng   =     -3419.9559 KinEng   =       605.2446 Temp     =       280.4517 
-PotEng   =     -4025.2005 E_bond   =         1.4280 E_angle  =         1.1325 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       798.9889 
-E_coul   =     26870.8987 E_long   =    -31697.6487 Press    =       345.9186 
-Volume   =     10996.7947 
----------------- Step  1240000 ----- CPU =   6789.4510 (sec) ----------------
-TotEng   =     -3280.6917 KinEng   =       643.6406 Temp     =       298.2432 
-PotEng   =     -3924.3322 E_bond   =         0.4170 E_angle  =         1.8755 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       697.8067 
-E_coul   =     27068.7886 E_long   =    -31693.2200 Press    =      -943.4803 
-Volume   =     11242.8171 
----------------- Step  1245000 ----- CPU =   6817.2414 (sec) ----------------
-TotEng   =     -3293.7874 KinEng   =       656.4953 Temp     =       304.1997 
-PotEng   =     -3950.2826 E_bond   =         1.6825 E_angle  =         1.5404 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       717.9164 
-E_coul   =     27021.4165 E_long   =    -31692.8384 Press    =      -698.6331 
-Volume   =     11030.9131 
----------------- Step  1250000 ----- CPU =   6845.1956 (sec) ----------------
-TotEng   =     -3355.5233 KinEng   =       597.8811 Temp     =       277.0397 
-PotEng   =     -3953.4044 E_bond   =         1.6089 E_angle  =         0.7247 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       721.9944 
-E_coul   =     27015.3194 E_long   =    -31693.0518 Press    =      -843.6322 
-Volume   =     10999.6028 
----------------- Step  1255000 ----- CPU =   6872.9226 (sec) ----------------
-TotEng   =     -3260.4025 KinEng   =       664.1319 Temp     =       307.7382 
-PotEng   =     -3924.5344 E_bond   =         0.7485 E_angle  =         0.9805 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       680.0592 
-E_coul   =     27088.8463 E_long   =    -31695.1689 Press    =     -1210.8557 
-Volume   =     11237.3299 
----------------- Step  1260000 ----- CPU =   6900.7106 (sec) ----------------
-TotEng   =     -3313.7507 KinEng   =       627.7086 Temp     =       290.8608 
-PotEng   =     -3941.4593 E_bond   =         0.4546 E_angle  =         1.8562 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       773.5744 
-E_coul   =     26976.6190 E_long   =    -31693.9634 Press    =       521.1832 
-Volume   =     11088.3510 
----------------- Step  1265000 ----- CPU =   6927.5873 (sec) ----------------
-TotEng   =     -3295.0011 KinEng   =       621.7572 Temp     =       288.1031 
-PotEng   =     -3916.7583 E_bond   =         1.2761 E_angle  =         0.8649 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       742.4281 
-E_coul   =     27032.1338 E_long   =    -31693.4612 Press    =       290.0465 
-Volume   =     10853.5576 
----------------- Step  1270000 ----- CPU =   6955.6294 (sec) ----------------
-TotEng   =     -3303.3014 KinEng   =       640.3845 Temp     =       296.7344 
-PotEng   =     -3943.6858 E_bond   =         2.0167 E_angle  =         1.7360 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       760.9548 
-E_coul   =     26986.6642 E_long   =    -31695.0575 Press    =        52.5030 
-Volume   =     11128.4356 
----------------- Step  1275000 ----- CPU =   6982.9657 (sec) ----------------
-TotEng   =     -3353.2641 KinEng   =       655.0301 Temp     =       303.5208 
-PotEng   =     -4008.2942 E_bond   =         0.9021 E_angle  =         1.3954 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       743.8469 
-E_coul   =     26939.8834 E_long   =    -31694.3220 Press    =      -406.1904 
-Volume   =     11029.2542 
----------------- Step  1280000 ----- CPU =   7010.7974 (sec) ----------------
-TotEng   =     -3246.9852 KinEng   =       683.9952 Temp     =       316.9423 
-PotEng   =     -3930.9804 E_bond   =         0.8851 E_angle  =         1.5426 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       709.1175 
-E_coul   =     27053.8645 E_long   =    -31696.3901 Press    =      -543.4241 
-Volume   =     11068.4996 
----------------- Step  1285000 ----- CPU =   7038.5295 (sec) ----------------
-TotEng   =     -3303.5263 KinEng   =       629.6011 Temp     =       291.7377 
-PotEng   =     -3933.1274 E_bond   =         0.4340 E_angle  =         1.2733 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       751.3393 
-E_coul   =     27009.0863 E_long   =    -31695.2602 Press    =       -30.5789 
-Volume   =     10997.6611 
----------------- Step  1290000 ----- CPU =   7066.3579 (sec) ----------------
-TotEng   =     -3264.9354 KinEng   =       661.2412 Temp     =       306.3988 
-PotEng   =     -3926.1766 E_bond   =         1.5981 E_angle  =         0.6203 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       712.1011 
-E_coul   =     27053.9228 E_long   =    -31694.4189 Press    =      -274.3003 
-Volume   =     11026.1400 
----------------- Step  1295000 ----- CPU =   7094.2387 (sec) ----------------
-TotEng   =     -3322.5074 KinEng   =       649.9036 Temp     =       301.1453 
-PotEng   =     -3972.4109 E_bond   =         1.7822 E_angle  =         0.8483 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       723.6467 
-E_coul   =     26995.3411 E_long   =    -31694.0293 Press    =      -195.1350 
-Volume   =     10796.9469 
-adapt  lambda = 0.35  q1 = -0.084  q2 = 0.021
----------------- Step  1300000 ----- CPU =   7122.2193 (sec) ----------------
-TotEng   =     -3274.9630 KinEng   =       621.2636 Temp     =       287.8744 
-PotEng   =     -3896.2266 E_bond   =         1.5342 E_angle  =         1.2535 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       767.6945 
-E_coul   =     27029.2485 E_long   =    -31695.9573 Press    =      1227.7737 
-Volume   =     10799.7557 
----------------- Step  1305000 ----- CPU =   7148.7658 (sec) ----------------
-TotEng   =     -3268.4980 KinEng   =       672.2952 Temp     =       311.5209 
-PotEng   =     -3940.7932 E_bond   =         1.4408 E_angle  =         0.5905 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       735.3806 
-E_coul   =     27015.8279 E_long   =    -31694.0330 Press    =      -178.5521 
-Volume   =     10960.2594 
----------------- Step  1310000 ----- CPU =   7174.7211 (sec) ----------------
-TotEng   =     -3328.2740 KinEng   =       619.5751 Temp     =       287.0920 
-PotEng   =     -3947.8491 E_bond   =         0.9542 E_angle  =         0.8871 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       833.9312 
-E_coul   =     26910.4210 E_long   =    -31694.0425 Press    =      1326.5599 
-Volume   =     11177.1719 
----------------- Step  1315000 ----- CPU =   7200.8590 (sec) ----------------
-TotEng   =     -3247.7815 KinEng   =       667.8363 Temp     =       309.4547 
-PotEng   =     -3915.6177 E_bond   =         1.8061 E_angle  =         1.4636 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       735.0878 
-E_coul   =     27036.6809 E_long   =    -31690.6561 Press    =       117.3163 
-Volume   =     11093.4622 
----------------- Step  1320000 ----- CPU =   7226.5615 (sec) ----------------
-TotEng   =     -3304.6089 KinEng   =       649.6170 Temp     =       301.0125 
-PotEng   =     -3954.2258 E_bond   =         0.7435 E_angle  =         1.5309 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       749.6273 
-E_coul   =     26987.4053 E_long   =    -31693.5328 Press    =       457.7895 
-Volume   =     10825.4905 
----------------- Step  1325000 ----- CPU =   7254.6755 (sec) ----------------
-TotEng   =     -3270.5683 KinEng   =       668.3207 Temp     =       309.6792 
-PotEng   =     -3938.8890 E_bond   =         1.1369 E_angle  =         1.0195 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       778.7326 
-E_coul   =     26975.2692 E_long   =    -31695.0474 Press    =       334.1459 
-Volume   =     11107.9763 
----------------- Step  1330000 ----- CPU =   7281.7013 (sec) ----------------
-TotEng   =     -3310.4611 KinEng   =       669.0881 Temp     =       310.0348 
-PotEng   =     -3979.5491 E_bond   =         1.9371 E_angle  =         0.7656 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       806.9832 
-E_coul   =     26906.9857 E_long   =    -31696.2208 Press    =      1098.5915 
-Volume   =     10844.1859 
----------------- Step  1335000 ----- CPU =   7309.3226 (sec) ----------------
-TotEng   =     -3312.9310 KinEng   =       656.9158 Temp     =       304.3945 
-PotEng   =     -3969.8468 E_bond   =         1.5136 E_angle  =         1.4045 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       751.2314 
-E_coul   =     26971.8749 E_long   =    -31695.8712 Press    =       -19.2273 
-Volume   =     10911.7585 
----------------- Step  1340000 ----- CPU =   7337.2402 (sec) ----------------
-TotEng   =     -3203.9697 KinEng   =       691.9806 Temp     =       320.6425 
-PotEng   =     -3895.9503 E_bond   =         0.6994 E_angle  =         1.0775 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       705.0551 
-E_coul   =     27092.5336 E_long   =    -31695.3160 Press    =         8.2418 
-Volume   =     10911.4785 
----------------- Step  1345000 ----- CPU =   7365.4170 (sec) ----------------
-TotEng   =     -3318.6890 KinEng   =       643.2757 Temp     =       298.0741 
-PotEng   =     -3961.9647 E_bond   =         1.0929 E_angle  =         1.7694 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       702.6037 
-E_coul   =     27025.9322 E_long   =    -31693.3628 Press    =      -767.5962 
-Volume   =     10922.8497 
----------------- Step  1350000 ----- CPU =   7393.2434 (sec) ----------------
-TotEng   =     -3319.1686 KinEng   =       641.5486 Temp     =       297.2738 
-PotEng   =     -3960.7172 E_bond   =         1.9280 E_angle  =         0.5485 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       791.7153 
-E_coul   =     26937.5557 E_long   =    -31692.4646 Press    =       534.8949 
-Volume   =     11249.9261 
----------------- Step  1355000 ----- CPU =   7420.9652 (sec) ----------------
-TotEng   =     -3326.8623 KinEng   =       643.9839 Temp     =       298.4023 
-PotEng   =     -3970.8462 E_bond   =         0.9183 E_angle  =         1.2364 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       787.7897 
-E_coul   =     26934.1639 E_long   =    -31694.9545 Press    =      1295.7170 
-Volume   =     10685.6504 
----------------- Step  1360000 ----- CPU =   7448.7954 (sec) ----------------
-TotEng   =     -3253.7441 KinEng   =       661.7183 Temp     =       306.6199 
-PotEng   =     -3915.4624 E_bond   =         0.4821 E_angle  =         2.7372 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       704.5525 
-E_coul   =     27070.8839 E_long   =    -31694.1181 Press    =      -253.2631 
-Volume   =     10829.6387 
----------------- Step  1365000 ----- CPU =   7476.4466 (sec) ----------------
-TotEng   =     -3352.1309 KinEng   =       631.8040 Temp     =       292.7585 
-PotEng   =     -3983.9348 E_bond   =         0.6810 E_angle  =         0.7494 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       724.1812 
-E_coul   =     26982.7851 E_long   =    -31692.3315 Press    =      -406.1924 
-Volume   =     10782.7350 
----------------- Step  1370000 ----- CPU =   7504.5331 (sec) ----------------
-TotEng   =     -3348.7437 KinEng   =       637.0426 Temp     =       295.1859 
-PotEng   =     -3985.7863 E_bond   =         1.8737 E_angle  =         0.8366 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       756.9252 
-E_coul   =     26948.4174 E_long   =    -31693.8393 Press    =      -166.6027 
-Volume   =     11054.0288 
----------------- Step  1375000 ----- CPU =   7532.4040 (sec) ----------------
-TotEng   =     -3263.4059 KinEng   =       678.7617 Temp     =       314.5172 
-PotEng   =     -3942.1676 E_bond   =         0.2911 E_angle  =         1.8886 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       748.7966 
-E_coul   =     26999.9353 E_long   =    -31693.0792 Press    =       124.3903 
-Volume   =     11087.9299 
----------------- Step  1380000 ----- CPU =   7559.5776 (sec) ----------------
-TotEng   =     -3283.5066 KinEng   =       657.7417 Temp     =       304.7772 
-PotEng   =     -3941.2484 E_bond   =         0.9340 E_angle  =         0.6743 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       755.5632 
-E_coul   =     26997.2635 E_long   =    -31695.6834 Press    =       -96.5252 
-Volume   =     11157.4291 
----------------- Step  1385000 ----- CPU =   7587.3319 (sec) ----------------
-TotEng   =     -3266.3039 KinEng   =       659.4103 Temp     =       305.5504 
-PotEng   =     -3925.7142 E_bond   =         1.5770 E_angle  =         0.4993 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       725.2188 
-E_coul   =     27038.6245 E_long   =    -31691.6339 Press    =      -474.3327 
-Volume   =     11145.4038 
----------------- Step  1390000 ----- CPU =   7615.3779 (sec) ----------------
-TotEng   =     -3305.0745 KinEng   =       682.1547 Temp     =       316.0895 
-PotEng   =     -3987.2292 E_bond   =         1.1771 E_angle  =         2.5019 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       782.2406 
-E_coul   =     26918.7893 E_long   =    -31691.9382 Press    =       329.1179 
-Volume   =     11052.6588 
----------------- Step  1395000 ----- CPU =   7642.8790 (sec) ----------------
-TotEng   =     -3344.0018 KinEng   =       631.3999 Temp     =       292.5713 
-PotEng   =     -3975.4018 E_bond   =         1.5276 E_angle  =         1.8097 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       745.9535 
-E_coul   =     26969.1757 E_long   =    -31693.8683 Press    =      -171.8782 
-Volume   =     10997.6565 
-adapt  lambda = 0.3  q1 = -0.072  q2 = 0.018
----------------- Step  1400000 ----- CPU =   7670.1682 (sec) ----------------
-TotEng   =     -3285.5450 KinEng   =       648.2703 Temp     =       300.3885 
-PotEng   =     -3933.8153 E_bond   =         1.7913 E_angle  =         1.0400 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       697.1581 
-E_coul   =     27059.7082 E_long   =    -31693.5129 Press    =     -1012.2235 
-Volume   =     11136.3065 
----------------- Step  1405000 ----- CPU =   7696.6330 (sec) ----------------
-TotEng   =     -3349.3191 KinEng   =       627.7956 Temp     =       290.9011 
-PotEng   =     -3977.1148 E_bond   =         1.8339 E_angle  =         1.0385 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       736.5984 
-E_coul   =     26979.1248 E_long   =    -31695.7104 Press    =      -483.6955 
-Volume   =     10987.4492 
----------------- Step  1410000 ----- CPU =   7723.1708 (sec) ----------------
-TotEng   =     -3311.6797 KinEng   =       645.0790 Temp     =       298.9097 
-PotEng   =     -3956.7587 E_bond   =         1.4761 E_angle  =         0.9880 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       773.7525 
-E_coul   =     26959.7401 E_long   =    -31692.7154 Press    =      1003.2311 
-Volume   =     10661.4471 
----------------- Step  1415000 ----- CPU =   7750.0887 (sec) ----------------
-TotEng   =     -3271.1534 KinEng   =       667.5977 Temp     =       309.3442 
-PotEng   =     -3938.7511 E_bond   =         0.3691 E_angle  =         0.4920 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       784.6789 
-E_coul   =     26966.8912 E_long   =    -31691.1823 Press    =       946.9302 
-Volume   =     10977.5509 
----------------- Step  1420000 ----- CPU =   7775.9294 (sec) ----------------
-TotEng   =     -3340.9367 KinEng   =       646.1181 Temp     =       299.3912 
-PotEng   =     -3987.0548 E_bond   =         1.2612 E_angle  =         1.4588 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       820.8760 
-E_coul   =     26884.3948 E_long   =    -31695.0456 Press    =      1492.1162 
-Volume   =     10796.0263 
----------------- Step  1425000 ----- CPU =   7803.7131 (sec) ----------------
-TotEng   =     -3322.8355 KinEng   =       677.1751 Temp     =       313.7821 
-PotEng   =     -4000.0105 E_bond   =         1.3728 E_angle  =         1.5880 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       806.6057 
-E_coul   =     26886.2696 E_long   =    -31695.8467 Press    =       539.0971 
-Volume   =     11158.3902 
----------------- Step  1430000 ----- CPU =   7831.0313 (sec) ----------------
-TotEng   =     -3285.0002 KinEng   =       684.4486 Temp     =       317.1524 
-PotEng   =     -3969.4487 E_bond   =         0.2693 E_angle  =         0.8036 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       748.5333 
-E_coul   =     26977.3801 E_long   =    -31696.4350 Press    =       -55.4991 
-Volume   =     10958.3502 
----------------- Step  1435000 ----- CPU =   7858.5298 (sec) ----------------
-TotEng   =     -3286.9030 KinEng   =       676.2000 Temp     =       313.3303 
-PotEng   =     -3963.1031 E_bond   =         0.3624 E_angle  =         0.3994 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       802.4827 
-E_coul   =     26925.5061 E_long   =    -31691.8536 Press    =      1522.9143 
-Volume   =     10790.3346 
----------------- Step  1440000 ----- CPU =   7885.9484 (sec) ----------------
-TotEng   =     -3331.6040 KinEng   =       654.0133 Temp     =       303.0496 
-PotEng   =     -3985.6173 E_bond   =         0.8120 E_angle  =         2.2838 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       769.6788 
-E_coul   =     26936.8622 E_long   =    -31695.2541 Press    =       244.2123 
-Volume   =     10949.5152 
----------------- Step  1445000 ----- CPU =   7913.4716 (sec) ----------------
-TotEng   =     -3297.9548 KinEng   =       665.2912 Temp     =       308.2754 
-PotEng   =     -3963.2460 E_bond   =         1.1938 E_angle  =         1.0882 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       745.3868 
-E_coul   =     26983.6187 E_long   =    -31694.5336 Press    =       -90.5233 
-Volume   =     11065.7085 
----------------- Step  1450000 ----- CPU =   7941.4362 (sec) ----------------
-TotEng   =     -3323.8666 KinEng   =       619.1597 Temp     =       286.8995 
-PotEng   =     -3943.0263 E_bond   =         0.7421 E_angle  =         2.2701 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       790.8099 
-E_coul   =     26959.7479 E_long   =    -31696.5962 Press    =      1401.6708 
-Volume   =     10643.0607 
----------------- Step  1455000 ----- CPU =   7969.2423 (sec) ----------------
-TotEng   =     -3306.9225 KinEng   =       629.0447 Temp     =       291.4799 
-PotEng   =     -3935.9673 E_bond   =         2.8365 E_angle  =         0.9752 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       710.6356 
-E_coul   =     27044.0856 E_long   =    -31694.5001 Press    =      -830.5730 
-Volume   =     11270.2852 
----------------- Step  1460000 ----- CPU =   7997.1007 (sec) ----------------
-TotEng   =     -3322.4348 KinEng   =       612.5377 Temp     =       283.8311 
-PotEng   =     -3934.9726 E_bond   =         0.7906 E_angle  =         2.5112 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       711.9638 
-E_coul   =     27044.9342 E_long   =    -31695.1723 Press    =      -927.7733 
-Volume   =     11084.2787 
----------------- Step  1465000 ----- CPU =   8025.3750 (sec) ----------------
-TotEng   =     -3348.0064 KinEng   =       655.2591 Temp     =       303.6269 
-PotEng   =     -4003.2655 E_bond   =         0.1371 E_angle  =         0.5581 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       730.3819 
-E_coul   =     26960.7050 E_long   =    -31695.0476 Press    =     -1042.8363 
-Volume   =     11174.0508 
----------------- Step  1470000 ----- CPU =   8052.6386 (sec) ----------------
-TotEng   =     -3328.0812 KinEng   =       661.6457 Temp     =       306.5862 
-PotEng   =     -3989.7269 E_bond   =         0.6171 E_angle  =         1.4051 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       832.8967 
-E_coul   =     26871.4912 E_long   =    -31696.1370 Press    =      1676.8322 
-Volume   =     10855.8109 
----------------- Step  1475000 ----- CPU =   8081.0420 (sec) ----------------
-TotEng   =     -3363.7013 KinEng   =       639.9173 Temp     =       296.5179 
-PotEng   =     -4003.6186 E_bond   =         1.2076 E_angle  =         0.5484 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       738.9632 
-E_coul   =     26950.9431 E_long   =    -31695.2809 Press    =      -603.7291 
-Volume   =     10926.0037 
----------------- Step  1480000 ----- CPU =   8108.6920 (sec) ----------------
-TotEng   =     -3349.2264 KinEng   =       628.0270 Temp     =       291.0084 
-PotEng   =     -3977.2535 E_bond   =         1.1924 E_angle  =         0.9478 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       819.5648 
-E_coul   =     26895.3842 E_long   =    -31694.3427 Press    =      1638.9668 
-Volume   =     10794.3286 
----------------- Step  1485000 ----- CPU =   8136.2231 (sec) ----------------
-TotEng   =     -3335.7594 KinEng   =       618.3992 Temp     =       286.5471 
-PotEng   =     -3954.1585 E_bond   =         1.2735 E_angle  =         1.6961 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       783.5858 
-E_coul   =     26951.3481 E_long   =    -31692.0620 Press    =       439.2087 
-Volume   =     11156.0859 
----------------- Step  1490000 ----- CPU =   8163.5064 (sec) ----------------
-TotEng   =     -3332.0572 KinEng   =       637.4438 Temp     =       295.3718 
-PotEng   =     -3969.5010 E_bond   =         2.2634 E_angle  =         1.9530 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       727.6903 
-E_coul   =     26994.8033 E_long   =    -31696.2110 Press    =      -380.1469 
-Volume   =     10872.4872 
----------------- Step  1495000 ----- CPU =   8191.5422 (sec) ----------------
-TotEng   =     -3262.9741 KinEng   =       655.6830 Temp     =       303.8233 
-PotEng   =     -3918.6571 E_bond   =         0.1459 E_angle  =         1.3941 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       706.6193 
-E_coul   =     27068.3139 E_long   =    -31695.1303 Press    =        33.0993 
-Volume   =     10708.9018 
-adapt  lambda = 0.25  q1 = -0.06  q2 = 0.015
----------------- Step  1500000 ----- CPU =   8219.5086 (sec) ----------------
-TotEng   =     -3325.4073 KinEng   =       630.4749 Temp     =       292.1426 
-PotEng   =     -3955.8821 E_bond   =         0.5413 E_angle  =         1.4966 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       704.6882 
-E_coul   =     27030.1949 E_long   =    -31692.8031 Press    =      -849.6389 
-Volume   =     10879.8517 
----------------- Step  1505000 ----- CPU =   8245.2223 (sec) ----------------
-TotEng   =     -3277.4714 KinEng   =       654.5937 Temp     =       303.3186 
-PotEng   =     -3932.0651 E_bond   =         1.2305 E_angle  =         2.1146 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       735.0427 
-E_coul   =     27022.8086 E_long   =    -31693.2615 Press    =       206.8458 
-Volume   =     10902.4895 
----------------- Step  1510000 ----- CPU =   8271.5047 (sec) ----------------
-TotEng   =     -3278.1861 KinEng   =       665.3774 Temp     =       308.3154 
-PotEng   =     -3943.5635 E_bond   =         0.9944 E_angle  =         1.4733 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       747.3321 
-E_coul   =     26999.1833 E_long   =    -31692.5466 Press    =        53.9746 
-Volume   =     10828.6133 
----------------- Step  1515000 ----- CPU =   8297.7718 (sec) ----------------
-TotEng   =     -3333.2820 KinEng   =       659.7864 Temp     =       305.7247 
-PotEng   =     -3993.0684 E_bond   =         0.5963 E_angle  =         1.6998 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       746.9952 
-E_coul   =     26952.8461 E_long   =    -31695.2059 Press    =       -78.1426 
-Volume   =     10738.4422 
----------------- Step  1520000 ----- CPU =   8324.4189 (sec) ----------------
-TotEng   =     -3356.3053 KinEng   =       657.5225 Temp     =       304.6757 
-PotEng   =     -4013.8278 E_bond   =         0.6866 E_angle  =         1.5111 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       806.6470 
-E_coul   =     26871.5268 E_long   =    -31694.1994 Press    =       783.8902 
-Volume   =     10993.6730 
----------------- Step  1525000 ----- CPU =   8352.1226 (sec) ----------------
-TotEng   =     -3287.6951 KinEng   =       660.1651 Temp     =       305.9002 
-PotEng   =     -3947.8602 E_bond   =         0.7354 E_angle  =         0.7142 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       684.2280 
-E_coul   =     27062.7218 E_long   =    -31696.2596 Press    =     -1107.6557 
-Volume   =     10943.7564 
----------------- Step  1530000 ----- CPU =   8379.9481 (sec) ----------------
-TotEng   =     -3256.0973 KinEng   =       653.1340 Temp     =       302.6422 
-PotEng   =     -3909.2313 E_bond   =         0.6984 E_angle  =         2.0919 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       795.7701 
-E_coul   =     26981.1946 E_long   =    -31688.9863 Press    =      1313.1927 
-Volume   =     10947.4266 
----------------- Step  1535000 ----- CPU =   8407.3010 (sec) ----------------
-TotEng   =     -3344.8902 KinEng   =       655.0063 Temp     =       303.5097 
-PotEng   =     -3999.8965 E_bond   =         1.7332 E_angle  =         2.3257 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       740.8141 
-E_coul   =     26948.8069 E_long   =    -31693.5765 Press    =      -806.7972 
-Volume   =     11188.8809 
----------------- Step  1540000 ----- CPU =   8435.2843 (sec) ----------------
-TotEng   =     -3275.9071 KinEng   =       652.1651 Temp     =       302.1932 
-PotEng   =     -3928.0722 E_bond   =         0.1318 E_angle  =         1.0173 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       752.5136 
-E_coul   =     27013.7053 E_long   =    -31695.4402 Press    =       -43.4400 
-Volume   =     11246.3278 
----------------- Step  1545000 ----- CPU =   8463.0314 (sec) ----------------
-TotEng   =     -3354.8450 KinEng   =       665.4867 Temp     =       308.3660 
-PotEng   =     -4020.3316 E_bond   =         1.5260 E_angle  =         1.9060 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       762.6319 
-E_coul   =     26910.3209 E_long   =    -31696.7164 Press    =       152.6087 
-Volume   =     10786.4722 
----------------- Step  1550000 ----- CPU =   8490.6722 (sec) ----------------
-TotEng   =     -3320.3627 KinEng   =       634.5305 Temp     =       294.0219 
-PotEng   =     -3954.8932 E_bond   =         0.7235 E_angle  =         1.1898 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       738.6052 
-E_coul   =     26996.8638 E_long   =    -31692.2755 Press    =      -505.9203 
-Volume   =     11083.7917 
----------------- Step  1555000 ----- CPU =   8518.0298 (sec) ----------------
-TotEng   =     -3339.8810 KinEng   =       648.1677 Temp     =       300.3409 
-PotEng   =     -3988.0487 E_bond   =         0.6038 E_angle  =         1.9649 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       807.0996 
-E_coul   =     26899.3137 E_long   =    -31697.0308 Press    =       776.1330 
-Volume   =     10976.4005 
----------------- Step  1560000 ----- CPU =   8545.3898 (sec) ----------------
-TotEng   =     -3321.7657 KinEng   =       647.7661 Temp     =       300.1548 
-PotEng   =     -3969.5318 E_bond   =         1.3673 E_angle  =         0.7203 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       780.2523 
-E_coul   =     26942.4503 E_long   =    -31694.3220 Press    =       327.3877 
-Volume   =     10916.5363 
----------------- Step  1565000 ----- CPU =   8573.7873 (sec) ----------------
-TotEng   =     -3277.9640 KinEng   =       657.6301 Temp     =       304.7255 
-PotEng   =     -3935.5940 E_bond   =         1.0431 E_angle  =         1.1382 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       689.9414 
-E_coul   =     27067.5406 E_long   =    -31695.2573 Press    =      -586.5674 
-Volume   =     10855.5984 
----------------- Step  1570000 ----- CPU =   8601.9332 (sec) ----------------
-TotEng   =     -3289.4433 KinEng   =       661.8997 Temp     =       306.7039 
-PotEng   =     -3951.3430 E_bond   =         1.2116 E_angle  =         0.8559 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       707.6083 
-E_coul   =     27033.6330 E_long   =    -31694.6517 Press    =      -453.1678 
-Volume   =     10865.4974 
----------------- Step  1575000 ----- CPU =   8629.9949 (sec) ----------------
-TotEng   =     -3290.3077 KinEng   =       664.9931 Temp     =       308.1373 
-PotEng   =     -3955.3008 E_bond   =         0.3308 E_angle  =         1.4449 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       726.4044 
-E_coul   =     27009.7734 E_long   =    -31693.2543 Press    =      -317.1263 
-Volume   =     10869.9991 
----------------- Step  1580000 ----- CPU =   8657.7427 (sec) ----------------
-TotEng   =     -3269.8667 KinEng   =       639.3209 Temp     =       296.2416 
-PotEng   =     -3909.1876 E_bond   =         1.6929 E_angle  =         1.3154 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       720.8130 
-E_coul   =     27060.9662 E_long   =    -31693.9751 Press    =        93.1817 
-Volume   =     10755.9403 
----------------- Step  1585000 ----- CPU =   8685.5150 (sec) ----------------
-TotEng   =     -3233.6231 KinEng   =       660.3608 Temp     =       305.9908 
-PotEng   =     -3893.9839 E_bond   =         0.6758 E_angle  =         0.7793 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       732.8764 
-E_coul   =     27063.0147 E_long   =    -31691.3300 Press    =       307.7101 
-Volume   =     11003.8004 
----------------- Step  1590000 ----- CPU =   8713.4942 (sec) ----------------
-TotEng   =     -3274.2887 KinEng   =       642.1472 Temp     =       297.5512 
-PotEng   =     -3916.4359 E_bond   =         1.1433 E_angle  =         1.6913 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       723.5291 
-E_coul   =     27051.6263 E_long   =    -31694.4258 Press    =       -95.5783 
-Volume   =     10921.6528 
----------------- Step  1595000 ----- CPU =   8741.1700 (sec) ----------------
-TotEng   =     -3300.2658 KinEng   =       669.5008 Temp     =       310.2260 
-PotEng   =     -3969.7666 E_bond   =         0.9152 E_angle  =         1.4235 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       765.8281 
-E_coul   =     26957.9340 E_long   =    -31695.8674 Press    =      -155.2841 
-Volume   =     11220.2433 
-adapt  lambda = 0.2  q1 = -0.048  q2 = 0.012
----------------- Step  1600000 ----- CPU =   8768.9048 (sec) ----------------
-TotEng   =     -3282.0182 KinEng   =       641.7168 Temp     =       297.3518 
-PotEng   =     -3923.7349 E_bond   =         1.1138 E_angle  =         1.8556 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       720.0489 
-E_coul   =     27045.0825 E_long   =    -31691.8356 Press    =      -489.4236 
-Volume   =     11092.3396 
----------------- Step  1605000 ----- CPU =   8794.8084 (sec) ----------------
-TotEng   =     -3254.1644 KinEng   =       643.1087 Temp     =       297.9967 
-PotEng   =     -3897.2732 E_bond   =         0.5198 E_angle  =         1.8385 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       701.5296 
-E_coul   =     27092.9680 E_long   =    -31694.1291 Press    =      -269.1667 
-Volume   =     10779.0919 
----------------- Step  1610000 ----- CPU =   8820.8215 (sec) ----------------
-TotEng   =     -3302.8179 KinEng   =       649.4510 Temp     =       300.9356 
-PotEng   =     -3952.2689 E_bond   =         0.7913 E_angle  =         0.5780 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       699.0380 
-E_coul   =     27038.6210 E_long   =    -31691.2972 Press    =      -941.9553 
-Volume   =     10753.7528 
----------------- Step  1615000 ----- CPU =   8846.6554 (sec) ----------------
-TotEng   =     -3300.7269 KinEng   =       631.9016 Temp     =       292.8037 
-PotEng   =     -3932.6285 E_bond   =         1.5734 E_angle  =         1.0235 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       679.9958 
-E_coul   =     27080.9387 E_long   =    -31696.1599 Press    =      -709.9846 
-Volume   =     10796.8348 
----------------- Step  1620000 ----- CPU =   8873.1959 (sec) ----------------
-TotEng   =     -3316.0768 KinEng   =       668.0686 Temp     =       309.5624 
-PotEng   =     -3984.1453 E_bond   =         0.9456 E_angle  =         1.6258 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       782.5487 
-E_coul   =     26925.9483 E_long   =    -31695.2137 Press    =       626.9706 
-Volume   =     10810.4393 
----------------- Step  1625000 ----- CPU =   8900.7353 (sec) ----------------
-TotEng   =     -3342.7688 KinEng   =       656.4512 Temp     =       304.1792 
-PotEng   =     -3999.2200 E_bond   =         1.1784 E_angle  =         0.9931 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       755.8643 
-E_coul   =     26935.4661 E_long   =    -31692.7219 Press    =       -66.9268 
-Volume   =     10826.9779 
----------------- Step  1630000 ----- CPU =   8929.0921 (sec) ----------------
-TotEng   =     -3281.5441 KinEng   =       631.3138 Temp     =       292.5314 
-PotEng   =     -3912.8579 E_bond   =         0.5436 E_angle  =         0.6959 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       731.4376 
-E_coul   =     27046.0357 E_long   =    -31691.5707 Press    =      -228.8752 
-Volume   =     11075.7036 
----------------- Step  1635000 ----- CPU =   8956.8098 (sec) ----------------
-TotEng   =     -3360.2866 KinEng   =       634.3611 Temp     =       293.9434 
-PotEng   =     -3994.6476 E_bond   =         1.5110 E_angle  =         1.6891 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       774.2834 
-E_coul   =     26922.2460 E_long   =    -31694.3771 Press    =       685.3301 
-Volume   =     10694.3640 
----------------- Step  1640000 ----- CPU =   8984.8581 (sec) ----------------
-TotEng   =     -3247.3076 KinEng   =       664.8035 Temp     =       308.0494 
-PotEng   =     -3912.1111 E_bond   =         0.6803 E_angle  =         1.4078 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       712.6627 
-E_coul   =     27067.9914 E_long   =    -31694.8533 Press    =      -339.4113 
-Volume   =     11092.9365 
----------------- Step  1645000 ----- CPU =   9013.3469 (sec) ----------------
-TotEng   =     -3313.8224 KinEng   =       621.4748 Temp     =       287.9723 
-PotEng   =     -3935.2972 E_bond   =         1.4286 E_angle  =         1.7228 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       704.9785 
-E_coul   =     27051.2751 E_long   =    -31694.7022 Press    =      -698.4787 
-Volume   =     10979.3235 
----------------- Step  1650000 ----- CPU =   9041.2342 (sec) ----------------
-TotEng   =     -3264.2893 KinEng   =       621.8758 Temp     =       288.1581 
-PotEng   =     -3886.1651 E_bond   =         1.6386 E_angle  =         1.3128 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       698.6751 
-E_coul   =     27105.6943 E_long   =    -31693.4859 Press    =      -117.6650 
-Volume   =     10868.6483 
----------------- Step  1655000 ----- CPU =   9069.1331 (sec) ----------------
-TotEng   =     -3350.7002 KinEng   =       627.3520 Temp     =       290.6956 
-PotEng   =     -3978.0522 E_bond   =         1.0978 E_angle  =         1.6634 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       808.5394 
-E_coul   =     26903.8731 E_long   =    -31693.2259 Press    =      1149.8018 
-Volume   =     10767.7849 
----------------- Step  1660000 ----- CPU =   9097.1683 (sec) ----------------
-TotEng   =     -3300.8983 KinEng   =       653.9268 Temp     =       303.0095 
-PotEng   =     -3954.8251 E_bond   =         0.5787 E_angle  =         0.9436 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       766.2698 
-E_coul   =     26971.6868 E_long   =    -31694.3039 Press    =       195.3979 
-Volume   =     11111.2531 
----------------- Step  1665000 ----- CPU =   9125.2500 (sec) ----------------
-TotEng   =     -3317.7076 KinEng   =       618.8083 Temp     =       286.7367 
-PotEng   =     -3936.5159 E_bond   =         2.1286 E_angle  =         0.2539 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       739.1898 
-E_coul   =     27016.6783 E_long   =    -31694.7665 Press    =       185.5275 
-Volume   =     10821.7829 
----------------- Step  1670000 ----- CPU =   9153.2414 (sec) ----------------
-TotEng   =     -3275.4009 KinEng   =       661.7956 Temp     =       306.6557 
-PotEng   =     -3937.1965 E_bond   =         0.1472 E_angle  =         1.3350 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       672.4521 
-E_coul   =     27081.2173 E_long   =    -31692.3481 Press    =     -1127.7718 
-Volume   =     10952.1775 
----------------- Step  1675000 ----- CPU =   9181.0172 (sec) ----------------
-TotEng   =     -3253.7071 KinEng   =       644.7644 Temp     =       298.7639 
-PotEng   =     -3898.4715 E_bond   =         1.5530 E_angle  =         1.0108 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       722.1698 
-E_coul   =     27072.4666 E_long   =    -31695.6717 Press    =       531.9949 
-Volume   =     10646.9652 
----------------- Step  1680000 ----- CPU =   9208.7104 (sec) ----------------
-TotEng   =     -3309.4192 KinEng   =       648.4211 Temp     =       300.4584 
-PotEng   =     -3957.8403 E_bond   =         0.2980 E_angle  =         1.3981 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       711.7133 
-E_coul   =     27020.9373 E_long   =    -31692.1870 Press    =      -894.1767 
-Volume   =     10935.2317 
----------------- Step  1685000 ----- CPU =   9236.9312 (sec) ----------------
-TotEng   =     -3326.7692 KinEng   =       616.1116 Temp     =       285.4871 
-PotEng   =     -3942.8809 E_bond   =         1.8164 E_angle  =         1.0263 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       786.8149 
-E_coul   =     26963.1055 E_long   =    -31695.6440 Press    =      1003.2408 
-Volume   =     10938.0382 
----------------- Step  1690000 ----- CPU =   9264.4585 (sec) ----------------
-TotEng   =     -3288.8058 KinEng   =       629.5446 Temp     =       291.7116 
-PotEng   =     -3918.3504 E_bond   =         0.5300 E_angle  =         0.7327 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       751.6837 
-E_coul   =     27020.1233 E_long   =    -31691.4201 Press    =       725.9068 
-Volume   =     10711.3875 
----------------- Step  1695000 ----- CPU =   9292.2492 (sec) ----------------
-TotEng   =     -3300.2155 KinEng   =       659.4407 Temp     =       305.5645 
-PotEng   =     -3959.6563 E_bond   =         0.4229 E_angle  =         0.7112 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       763.2457 
-E_coul   =     26968.9555 E_long   =    -31692.9916 Press    =       332.6153 
-Volume   =     10907.4769 
-adapt  lambda = 0.15  q1 = -0.036  q2 = 0.009
----------------- Step  1700000 ----- CPU =   9319.8595 (sec) ----------------
-TotEng   =     -3309.1481 KinEng   =       652.7160 Temp     =       302.4485 
-PotEng   =     -3961.8640 E_bond   =         1.2241 E_angle  =         1.1766 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       726.4230 
-E_coul   =     27005.0243 E_long   =    -31695.7120 Press    =       -38.4830 
-Volume   =     10805.5542 
----------------- Step  1705000 ----- CPU =   9345.8770 (sec) ----------------
-TotEng   =     -3294.9945 KinEng   =       637.9100 Temp     =       295.5878 
-PotEng   =     -3932.9045 E_bond   =         1.2484 E_angle  =         0.7656 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       714.1756 
-E_coul   =     27043.8591 E_long   =    -31692.9533 Press    =      -704.2546 
-Volume   =     10962.0264 
----------------- Step  1710000 ----- CPU =   9371.5589 (sec) ----------------
-TotEng   =     -3321.9762 KinEng   =       633.1118 Temp     =       293.3645 
-PotEng   =     -3955.0880 E_bond   =         0.6824 E_angle  =         1.4965 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       760.4353 
-E_coul   =     26976.0699 E_long   =    -31693.7721 Press    =       423.3486 
-Volume   =     10820.5213 
----------------- Step  1715000 ----- CPU =   9397.6757 (sec) ----------------
-TotEng   =     -3300.0521 KinEng   =       649.8249 Temp     =       301.1088 
-PotEng   =     -3949.8770 E_bond   =         1.0138 E_angle  =         0.8087 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       741.4958 
-E_coul   =     27000.8518 E_long   =    -31694.0472 Press    =       737.4936 
-Volume   =     10569.7458 
----------------- Step  1720000 ----- CPU =   9423.3273 (sec) ----------------
-TotEng   =     -3355.7806 KinEng   =       619.0312 Temp     =       286.8400 
-PotEng   =     -3974.8118 E_bond   =         1.1045 E_angle  =         0.8439 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       768.7078 
-E_coul   =     26948.9336 E_long   =    -31694.4017 Press    =      -120.5541 
-Volume   =     11221.1150 
----------------- Step  1725000 ----- CPU =   9450.3480 (sec) ----------------
-TotEng   =     -3317.5418 KinEng   =       654.4073 Temp     =       303.2322 
-PotEng   =     -3971.9490 E_bond   =         0.6315 E_angle  =         1.2353 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       780.7287 
-E_coul   =     26937.1858 E_long   =    -31691.7303 Press    =       553.7391 
-Volume   =     10940.5987 
----------------- Step  1730000 ----- CPU =   9478.0708 (sec) ----------------
-TotEng   =     -3272.4070 KinEng   =       655.0617 Temp     =       303.5354 
-PotEng   =     -3927.4686 E_bond   =         1.7287 E_angle  =         0.5403 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       777.1823 
-E_coul   =     26986.0496 E_long   =    -31692.9695 Press    =      1088.0923 
-Volume   =     10838.7795 
----------------- Step  1735000 ----- CPU =   9506.0854 (sec) ----------------
-TotEng   =     -3304.3714 KinEng   =       646.5847 Temp     =       299.6074 
-PotEng   =     -3950.9561 E_bond   =         0.5396 E_angle  =         1.1586 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       687.3805 
-E_coul   =     27054.6712 E_long   =    -31694.7061 Press    =     -1304.6824 
-Volume   =     11151.8469 
----------------- Step  1740000 ----- CPU =   9534.5596 (sec) ----------------
-TotEng   =     -3241.2292 KinEng   =       679.6538 Temp     =       314.9306 
-PotEng   =     -3920.8830 E_bond   =         0.8130 E_angle  =         0.8125 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       713.5916 
-E_coul   =     27057.4829 E_long   =    -31693.5830 Press    =      -354.5453 
-Volume   =     10990.5783 
----------------- Step  1745000 ----- CPU =   9562.8887 (sec) ----------------
-TotEng   =     -3273.2780 KinEng   =       662.6984 Temp     =       307.0740 
-PotEng   =     -3935.9763 E_bond   =         1.1023 E_angle  =         1.6597 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       757.4264 
-E_coul   =     26999.2455 E_long   =    -31695.4103 Press    =       294.3278 
-Volume   =     11142.4575 
----------------- Step  1750000 ----- CPU =   9591.0147 (sec) ----------------
-TotEng   =     -3303.4260 KinEng   =       668.9457 Temp     =       309.9688 
-PotEng   =     -3972.3717 E_bond   =         1.0004 E_angle  =         0.8454 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       773.9453 
-E_coul   =     26946.0620 E_long   =    -31694.2248 Press    =       545.4658 
-Volume   =     10933.1198 
----------------- Step  1755000 ----- CPU =   9619.2749 (sec) ----------------
-TotEng   =     -3300.9339 KinEng   =       624.1870 Temp     =       289.2290 
-PotEng   =     -3925.1209 E_bond   =         1.4277 E_angle  =         0.5380 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       720.9949 
-E_coul   =     27047.2760 E_long   =    -31695.3574 Press    =      -312.8885 
-Volume   =     10888.2599 
----------------- Step  1760000 ----- CPU =   9647.5406 (sec) ----------------
-TotEng   =     -3244.7322 KinEng   =       672.0653 Temp     =       311.4143 
-PotEng   =     -3916.7975 E_bond   =         0.3596 E_angle  =         0.4260 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       664.3163 
-E_coul   =     27113.4642 E_long   =    -31695.3635 Press    =     -1094.2782 
-Volume   =     10986.7235 
----------------- Step  1765000 ----- CPU =   9675.0456 (sec) ----------------
-TotEng   =     -3353.3926 KinEng   =       631.1096 Temp     =       292.4367 
-PotEng   =     -3984.5022 E_bond   =         1.6256 E_angle  =         1.0877 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       777.2594 
-E_coul   =     26927.8180 E_long   =    -31692.2929 Press    =       370.2214 
-Volume   =     10980.1018 
----------------- Step  1770000 ----- CPU =   9702.4806 (sec) ----------------
-TotEng   =     -3259.7322 KinEng   =       662.6865 Temp     =       307.0685 
-PotEng   =     -3922.4187 E_bond   =         0.1556 E_angle  =         0.7784 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       751.3951 
-E_coul   =     27017.4288 E_long   =    -31692.1767 Press    =       463.0255 
-Volume   =     10871.8547 
----------------- Step  1775000 ----- CPU =   9730.5615 (sec) ----------------
-TotEng   =     -3317.4438 KinEng   =       647.2289 Temp     =       299.9059 
-PotEng   =     -3964.6727 E_bond   =         1.6656 E_angle  =         0.5574 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       749.0622 
-E_coul   =     26977.0735 E_long   =    -31693.0314 Press    =       222.9508 
-Volume   =     10776.1018 
----------------- Step  1780000 ----- CPU =   9758.3946 (sec) ----------------
-TotEng   =     -3438.1042 KinEng   =       581.2978 Temp     =       269.3555 
-PotEng   =     -4019.4020 E_bond   =         2.1546 E_angle  =         0.3371 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       785.1081 
-E_coul   =     26887.1902 E_long   =    -31694.1921 Press    =      -136.2600 
-Volume   =     11100.8325 
----------------- Step  1785000 ----- CPU =   9785.8435 (sec) ----------------
-TotEng   =     -3399.5770 KinEng   =       620.5203 Temp     =       287.5300 
-PotEng   =     -4020.0973 E_bond   =         1.5093 E_angle  =         0.2467 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       783.2938 
-E_coul   =     26892.0903 E_long   =    -31697.2374 Press    =      -351.1895 
-Volume   =     11259.0041 
----------------- Step  1790000 ----- CPU =   9813.4324 (sec) ----------------
-TotEng   =     -3345.4048 KinEng   =       629.3299 Temp     =       291.6121 
-PotEng   =     -3974.7347 E_bond   =         0.2266 E_angle  =         1.2544 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       736.2166 
-E_coul   =     26984.1513 E_long   =    -31696.5836 Press    =      -417.5990 
-Volume   =     10897.4907 
----------------- Step  1795000 ----- CPU =   9841.3835 (sec) ----------------
-TotEng   =     -3391.3031 KinEng   =       611.0670 Temp     =       283.1496 
-PotEng   =     -4002.3701 E_bond   =         0.6882 E_angle  =         0.7071 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       777.3859 
-E_coul   =     26915.5976 E_long   =    -31696.7489 Press    =       -18.1320 
-Volume   =     10980.6649 
-adapt  lambda = 0.1  q1 = -0.024  q2 = 0.006
----------------- Step  1800000 ----- CPU =   9869.1712 (sec) ----------------
-TotEng   =     -3347.0349 KinEng   =       651.6845 Temp     =       301.9705 
-PotEng   =     -3998.7194 E_bond   =         0.6503 E_angle  =         0.8473 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       783.9263 
-E_coul   =     26912.4400 E_long   =    -31696.5833 Press    =       709.3748 
-Volume   =     10839.0112 
----------------- Step  1805000 ----- CPU =   9895.1349 (sec) ----------------
-TotEng   =     -3309.6117 KinEng   =       653.5042 Temp     =       302.8137 
-PotEng   =     -3963.1159 E_bond   =         0.8035 E_angle  =         0.4594 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       795.4541 
-E_coul   =     26932.9873 E_long   =    -31692.8202 Press    =      1475.1309 
-Volume   =     10657.5715 
----------------- Step  1810000 ----- CPU =   9921.1006 (sec) ----------------
-TotEng   =     -3270.4005 KinEng   =       643.6039 Temp     =       298.2262 
-PotEng   =     -3914.0045 E_bond   =         0.9671 E_angle  =         0.5689 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       774.5501 
-E_coul   =     27002.8067 E_long   =    -31692.8973 Press    =       764.1031 
-Volume   =     11026.0848 
----------------- Step  1815000 ----- CPU =   9946.5370 (sec) ----------------
-TotEng   =     -3305.2940 KinEng   =       638.0770 Temp     =       295.6652 
-PotEng   =     -3943.3710 E_bond   =         0.6644 E_angle  =         0.5884 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       733.0541 
-E_coul   =     27018.2812 E_long   =    -31695.9591 Press    =      -152.1781 
-Volume   =     10968.6913 
----------------- Step  1820000 ----- CPU =   9972.6725 (sec) ----------------
-TotEng   =     -3311.2948 KinEng   =       640.7117 Temp     =       296.8861 
-PotEng   =     -3952.0065 E_bond   =         0.5235 E_angle  =         0.4325 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       846.7684 
-E_coul   =     26891.6744 E_long   =    -31691.4053 Press    =      1916.1600 
-Volume   =     10977.9854 
----------------- Step  1825000 ----- CPU =  10000.8591 (sec) ----------------
-TotEng   =     -3301.4206 KinEng   =       639.4269 Temp     =       296.2907 
-PotEng   =     -3940.8475 E_bond   =         1.1526 E_angle  =         0.7109 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       760.1189 
-E_coul   =     26992.4288 E_long   =    -31695.2586 Press    =       305.0582 
-Volume   =     10873.4640 
----------------- Step  1830000 ----- CPU =  10028.6796 (sec) ----------------
-TotEng   =     -3276.5336 KinEng   =       680.1718 Temp     =       315.1706 
-PotEng   =     -3956.7054 E_bond   =         1.7491 E_angle  =         0.7564 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       758.5473 
-E_coul   =     26977.4424 E_long   =    -31695.2007 Press    =       254.7271 
-Volume   =     10937.9890 
----------------- Step  1835000 ----- CPU =  10057.4080 (sec) ----------------
-TotEng   =     -3382.9922 KinEng   =       610.1130 Temp     =       282.7076 
-PotEng   =     -3993.1053 E_bond   =         1.3903 E_angle  =         0.6157 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       782.3590 
-E_coul   =     26917.0639 E_long   =    -31694.5341 Press    =       377.3641 
-Volume   =     10908.6038 
----------------- Step  1840000 ----- CPU =  10085.3858 (sec) ----------------
-TotEng   =     -3331.4987 KinEng   =       630.0168 Temp     =       291.9303 
-PotEng   =     -3961.5155 E_bond   =         1.2377 E_angle  =         0.4966 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       687.6065 
-E_coul   =     27046.0740 E_long   =    -31696.9303 Press    =      -945.1097 
-Volume   =     10856.6786 
----------------- Step  1845000 ----- CPU =  10113.2220 (sec) ----------------
-TotEng   =     -3313.0010 KinEng   =       629.7812 Temp     =       291.8212 
-PotEng   =     -3942.7821 E_bond   =         1.0912 E_angle  =         1.1634 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       751.9050 
-E_coul   =     27000.0891 E_long   =    -31697.0309 Press    =       122.6129 
-Volume   =     11073.6072 
----------------- Step  1850000 ----- CPU =  10141.8617 (sec) ----------------
-TotEng   =     -3289.7438 KinEng   =       651.1429 Temp     =       301.7196 
-PotEng   =     -3940.8868 E_bond   =         1.3044 E_angle  =         0.3068 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       723.4581 
-E_coul   =     27031.8286 E_long   =    -31697.7847 Press    =      -190.3337 
-Volume   =     10869.5661 
----------------- Step  1855000 ----- CPU =  10169.6799 (sec) ----------------
-TotEng   =     -3287.9622 KinEng   =       637.2101 Temp     =       295.2635 
-PotEng   =     -3925.1723 E_bond   =         1.4071 E_angle  =         0.7430 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       794.4194 
-E_coul   =     26975.9623 E_long   =    -31697.7041 Press    =      1449.4967 
-Volume   =     10839.2812 
----------------- Step  1860000 ----- CPU =  10197.3744 (sec) ----------------
-TotEng   =     -3330.3482 KinEng   =       656.6235 Temp     =       304.2591 
-PotEng   =     -3986.9716 E_bond   =         1.9704 E_angle  =         0.6207 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       764.0532 
-E_coul   =     26939.3300 E_long   =    -31692.9460 Press    =       257.5119 
-Volume   =     10929.9502 
----------------- Step  1865000 ----- CPU =  10224.9177 (sec) ----------------
-TotEng   =     -3358.0468 KinEng   =       639.8720 Temp     =       296.4970 
-PotEng   =     -3997.9188 E_bond   =         1.7859 E_angle  =         0.7235 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       789.4079 
-E_coul   =     26906.9449 E_long   =    -31696.7809 Press    =       606.8042 
-Volume   =     10891.0017 
----------------- Step  1870000 ----- CPU =  10252.6168 (sec) ----------------
-TotEng   =     -3307.0336 KinEng   =       639.8066 Temp     =       296.4666 
-PotEng   =     -3946.8402 E_bond   =         1.5260 E_angle  =         0.6484 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       783.2406 
-E_coul   =     26961.4956 E_long   =    -31693.7507 Press    =       958.7679 
-Volume   =     10767.6475 
----------------- Step  1875000 ----- CPU =  10280.9454 (sec) ----------------
-TotEng   =     -3262.6682 KinEng   =       633.0086 Temp     =       293.3167 
-PotEng   =     -3895.6767 E_bond   =         2.3357 E_angle  =         0.8416 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       725.7952 
-E_coul   =     27068.0017 E_long   =    -31692.6510 Press    =        99.6303 
-Volume   =     11027.6060 
----------------- Step  1880000 ----- CPU =  10308.6905 (sec) ----------------
-TotEng   =     -3334.6543 KinEng   =       630.2332 Temp     =       292.0306 
-PotEng   =     -3964.8874 E_bond   =         1.6438 E_angle  =         0.6889 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       700.2938 
-E_coul   =     27027.7180 E_long   =    -31695.2319 Press    =      -878.2856 
-Volume   =     10808.0121 
----------------- Step  1885000 ----- CPU =  10336.2586 (sec) ----------------
-TotEng   =     -3298.6546 KinEng   =       640.3712 Temp     =       296.7283 
-PotEng   =     -3939.0258 E_bond   =         1.3871 E_angle  =         0.5255 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       753.2561 
-E_coul   =     26999.8288 E_long   =    -31694.0233 Press    =       228.1861 
-Volume   =     11064.2807 
----------------- Step  1890000 ----- CPU =  10363.9760 (sec) ----------------
-TotEng   =     -3333.8996 KinEng   =       641.3522 Temp     =       297.1828 
-PotEng   =     -3975.2518 E_bond   =         0.5412 E_angle  =         1.4360 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       755.4028 
-E_coul   =     26963.3622 E_long   =    -31695.9940 Press    =       -10.8904 
-Volume   =     10868.6574 
----------------- Step  1895000 ----- CPU =  10391.5578 (sec) ----------------
-TotEng   =     -3284.5734 KinEng   =       634.4834 Temp     =       294.0000 
-PotEng   =     -3919.0567 E_bond   =         1.8230 E_angle  =         1.3661 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       714.4416 
-E_coul   =     27056.8328 E_long   =    -31693.5202 Press    =      -189.8063 
-Volume   =     10836.1757 
-adapt  lambda = 0.05  q1 = -0.012  q2 = 0.003
----------------- Step  1900000 ----- CPU =  10419.4377 (sec) ----------------
-TotEng   =     -3340.7722 KinEng   =       612.1878 Temp     =       283.6690 
-PotEng   =     -3952.9600 E_bond   =         1.1021 E_angle  =         1.1174 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       704.5048 
-E_coul   =     27032.7959 E_long   =    -31692.4803 Press    =      -742.0718 
-Volume   =     10965.7934 
----------------- Step  1905000 ----- CPU =  10446.2270 (sec) ----------------
-TotEng   =     -3257.4569 KinEng   =       670.4707 Temp     =       310.6754 
-PotEng   =     -3927.9276 E_bond   =         1.8840 E_angle  =         1.2782 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       760.7174 
-E_coul   =     27002.3144 E_long   =    -31694.1216 Press    =       552.4639 
-Volume   =     10944.5452 
----------------- Step  1910000 ----- CPU =  10472.4013 (sec) ----------------
-TotEng   =     -3348.9003 KinEng   =       641.9619 Temp     =       297.4654 
-PotEng   =     -3990.8623 E_bond   =         0.1772 E_angle  =         0.5546 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       805.7291 
-E_coul   =     26898.9116 E_long   =    -31696.2348 Press    =      1329.2372 
-Volume   =     10740.9392 
----------------- Step  1915000 ----- CPU =  10498.6277 (sec) ----------------
-TotEng   =     -3262.5910 KinEng   =       678.8519 Temp     =       314.5590 
-PotEng   =     -3941.4429 E_bond   =         1.7010 E_angle  =         0.7428 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       759.4975 
-E_coul   =     26990.9750 E_long   =    -31694.3592 Press    =       936.8117 
-Volume   =     10689.1874 
----------------- Step  1920000 ----- CPU =  10524.7803 (sec) ----------------
-TotEng   =     -3317.0347 KinEng   =       640.8856 Temp     =       296.9666 
-PotEng   =     -3957.9203 E_bond   =         0.5548 E_angle  =         1.1697 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       670.2388 
-E_coul   =     27061.8901 E_long   =    -31691.7736 Press    =     -1506.4688 
-Volume   =     11053.9327 
----------------- Step  1925000 ----- CPU =  10552.3627 (sec) ----------------
-TotEng   =     -3288.4613 KinEng   =       616.8887 Temp     =       285.8472 
-PotEng   =     -3905.3500 E_bond   =         1.2432 E_angle  =         0.7815 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       688.7944 
-E_coul   =     27098.5591 E_long   =    -31694.7282 Press    =      -696.2575 
-Volume   =     10864.1484 
----------------- Step  1930000 ----- CPU =  10580.2217 (sec) ----------------
-TotEng   =     -3229.4423 KinEng   =       637.0457 Temp     =       295.1874 
-PotEng   =     -3866.4880 E_bond   =         1.2426 E_angle  =         1.0901 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       733.0961 
-E_coul   =     27090.0398 E_long   =    -31691.9568 Press    =       349.0067 
-Volume   =     11064.1277 
----------------- Step  1935000 ----- CPU =  10608.4143 (sec) ----------------
-TotEng   =     -3315.6909 KinEng   =       616.5505 Temp     =       285.6905 
-PotEng   =     -3932.2414 E_bond   =         0.2956 E_angle  =         0.9786 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       707.8529 
-E_coul   =     27054.0130 E_long   =    -31695.3816 Press    =      -613.4715 
-Volume   =     11073.8001 
----------------- Step  1940000 ----- CPU =  10636.8649 (sec) ----------------
-TotEng   =     -3261.0461 KinEng   =       637.8521 Temp     =       295.5610 
-PotEng   =     -3898.8982 E_bond   =         1.0795 E_angle  =         1.4805 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       699.4983 
-E_coul   =     27091.2752 E_long   =    -31692.2317 Press    =      -400.8613 
-Volume   =     11038.6609 
----------------- Step  1945000 ----- CPU =  10664.8018 (sec) ----------------
-TotEng   =     -3265.6697 KinEng   =       658.2277 Temp     =       305.0024 
-PotEng   =     -3923.8975 E_bond   =         0.5368 E_angle  =         1.2174 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       735.2241 
-E_coul   =     27028.3227 E_long   =    -31689.1984 Press    =       363.0319 
-Volume   =     10793.1396 
----------------- Step  1950000 ----- CPU =  10692.8209 (sec) ----------------
-TotEng   =     -3303.6923 KinEng   =       659.0446 Temp     =       305.3810 
-PotEng   =     -3962.7369 E_bond   =         1.2993 E_angle  =         0.8733 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       727.3106 
-E_coul   =     27002.6568 E_long   =    -31694.8769 Press    =      -118.7128 
-Volume   =     10727.2248 
----------------- Step  1955000 ----- CPU =  10720.4004 (sec) ----------------
-TotEng   =     -3310.0862 KinEng   =       672.6446 Temp     =       311.6828 
-PotEng   =     -3982.7308 E_bond   =         1.5408 E_angle  =         0.7557 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       734.6525 
-E_coul   =     26974.5776 E_long   =    -31694.2573 Press    =        83.5884 
-Volume   =     10769.8472 
----------------- Step  1960000 ----- CPU =  10748.8661 (sec) ----------------
-TotEng   =     -3340.7314 KinEng   =       646.3661 Temp     =       299.5061 
-PotEng   =     -3987.0974 E_bond   =         0.4475 E_angle  =         0.5082 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       727.1982 
-E_coul   =     26983.0039 E_long   =    -31698.2551 Press    =      -464.9030 
-Volume   =     10913.3865 
----------------- Step  1965000 ----- CPU =  10776.4155 (sec) ----------------
-TotEng   =     -3292.4360 KinEng   =       635.1730 Temp     =       294.3196 
-PotEng   =     -3927.6089 E_bond   =         2.3672 E_angle  =         0.3545 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       758.5113 
-E_coul   =     27006.8838 E_long   =    -31695.7257 Press    =       237.8672 
-Volume   =     11017.4316 
----------------- Step  1970000 ----- CPU =  10804.6197 (sec) ----------------
-TotEng   =     -3327.0402 KinEng   =       639.7094 Temp     =       296.4216 
-PotEng   =     -3966.7497 E_bond   =         2.3892 E_angle  =         0.9228 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       723.1526 
-E_coul   =     27001.7200 E_long   =    -31694.9343 Press    =      -853.8948 
-Volume   =     10903.0780 
----------------- Step  1975000 ----- CPU =  10832.4512 (sec) ----------------
-TotEng   =     -3306.1302 KinEng   =       612.3967 Temp     =       283.7658 
-PotEng   =     -3918.5269 E_bond   =         0.3173 E_angle  =         0.3563 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       688.3342 
-E_coul   =     27088.5416 E_long   =    -31696.0764 Press    =     -1107.9987 
-Volume   =     11177.2929 
----------------- Step  1980000 ----- CPU =  10860.5368 (sec) ----------------
-TotEng   =     -3261.2720 KinEng   =       641.0701 Temp     =       297.0521 
-PotEng   =     -3902.3421 E_bond   =         1.3948 E_angle  =         0.7233 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       666.2835 
-E_coul   =     27123.6189 E_long   =    -31694.3626 Press    =     -1241.0354 
-Volume   =     11193.4349 
----------------- Step  1985000 ----- CPU =  10888.3702 (sec) ----------------
-TotEng   =     -3315.3221 KinEng   =       636.4179 Temp     =       294.8964 
-PotEng   =     -3951.7400 E_bond   =         1.7347 E_angle  =         0.6400 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       751.0718 
-E_coul   =     26992.0020 E_long   =    -31697.1885 Press    =       156.5247 
-Volume   =     11046.2312 
----------------- Step  1990000 ----- CPU =  10916.1589 (sec) ----------------
-TotEng   =     -3339.7769 KinEng   =       634.6947 Temp     =       294.0979 
-PotEng   =     -3974.4716 E_bond   =         0.4911 E_angle  =         0.6085 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       768.3525 
-E_coul   =     26949.4851 E_long   =    -31693.4088 Press    =       350.3066 
-Volume   =     10911.5848 
----------------- Step  1995000 ----- CPU =  10944.4763 (sec) ----------------
-TotEng   =     -3313.8312 KinEng   =       621.9261 Temp     =       288.1814 
-PotEng   =     -3935.7573 E_bond   =         0.5607 E_angle  =         0.7331 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       796.6502 
-E_coul   =     26961.7293 E_long   =    -31695.4306 Press    =      1233.2052 
-Volume   =     10833.6584 
-adapt  lambda = 0  q1 = -0  q2 = 0
----------------- Step  2000000 ----- CPU =  10972.0886 (sec) ----------------
-TotEng   =     -3295.6022 KinEng   =       661.1299 Temp     =       306.3472 
-PotEng   =     -3956.7321 E_bond   =         1.2693 E_angle  =         0.8105 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       749.8149 
-E_coul   =     26984.9878 E_long   =    -31693.6146 Press    =       627.0608 
-Volume   =     10755.0226 
-Loop time of 10972.1 on 12 procs (12 MPI x 1 OpenMP) for 2000000 steps with 1085 atoms
-
-Pair  time (%) = 7363.91 (67.1149)
-Bond  time (%) = 1.50831 (0.0137468)
-Kspce time (%) = 1809.33 (16.4903)
-Neigh time (%) = 139.224 (1.2689)
-Comm  time (%) = 637.134 (5.80686)
-Outpt time (%) = 0.0589488 (0.000537262)
-Other time (%) = 1020.92 (9.30471)
-
-Nlocal:    90.4167 ave 104 max 78 min
-Histogram: 1 1 0 2 3 2 0 2 0 1
-Nghost:    3967.25 ave 4032 max 3903 min
-Histogram: 2 1 0 3 0 0 1 2 2 1
-Neighs:    35076 ave 40309 max 29087 min
-Histogram: 1 0 1 1 5 0 0 1 1 2
-
-Total # of neighbors = 420912
-Ave neighs/atom = 387.937
-Ave special neighs/atom = 2.00922
-Neighbor list builds = 80745
-Dangerous builds = 0
-
-# write_restart restart.*.lmp
-write_data data.*.lmp
-PPPM initialization ...
-  extracting TIP4P info from pair style
-  G vector (1/distance) = 0.286206
-  grid = 15 15 15
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.0142783
-  estimated relative force accuracy = 4.29986e-05
-  using double precision FFTs
-  3d grid and FFT values/proc = 2352 450
diff --git a/examples/USER/fep/CH4hyd/fep01/fep01.fep b/examples/USER/fep/CH4hyd/fep01/fep01.fep
new file mode 100644
index 0000000000..93760522c4
--- /dev/null
+++ b/examples/USER/fep/CH4hyd/fep01/fep01.fep
@@ -0,0 +1,22 @@
+# Time-averaged data for fix FEP
+# TimeStep c_FEP[1] c_FEP[2] c_FEP[3]
+100000 0.0924139 9400.63 10924.6
+200000 0.24007 7502.01 10933.6
+300000 0.444164 5573.73 10941
+400000 0.72462 3736.66 10967.3
+500000 0.750033 4691.89 10954.7
+600000 0.642574 5400.68 10991.8
+700000 0.43362 7126.12 10974.7
+800000 0.339885 7618.73 10966.1
+900000 0.16755 9358.12 10977.1
+1000000 0.0774989 10563.7 11016.4
+1100000 0.0678746 10493.2 10967.1
+1200000 -0.00129942 11479.7 10995.5
+1300000 -0.0193415 11762.7 10996.7
+1400000 -0.0271895 11872.4 10995.1
+1500000 -0.0533096 12288.7 10985.2
+1600000 -0.0785828 12759.6 10999.8
+1700000 -0.0930725 13034 11026.1
+1800000 -0.115192 13431.8 10994.5
+1900000 -0.138539 13934.9 10998.2
+2000000 -0.162228 14431.7 10965
diff --git a/examples/USER/fep/CH4hyd/fep01/fep01.lmp b/examples/USER/fep/CH4hyd/fep01/fep01.lmp
deleted file mode 100644
index 7591fc042a..0000000000
--- a/examples/USER/fep/CH4hyd/fep01/fep01.lmp
+++ /dev/null
@@ -1,22 +0,0 @@
-# Time-averaged data for fix FEP
-# TimeStep c_FEP[1] c_FEP[2]
-100000 0.0735182 0.889583
-200000 0.241868 0.679931
-300000 0.407677 0.542008
-400000 0.709112 0.360902
-500000 0.718538 0.428553
-600000 0.639674 0.516854
-700000 0.482835 0.586307
-800000 0.289216 0.746055
-900000 0.192641 0.823932
-1000000 0.113029 0.908737
-1100000 0.0619301 0.96572
-1200000 0.0197356 1.01976
-1300000 0.00310596 1.03223
-1400000 -0.0300484 1.08295
-1500000 -0.0714914 1.14599
-1600000 -0.0712604 1.14573
-1700000 -0.109089 1.2123
-1800000 -0.117256 1.22671
-1900000 -0.132337 1.25534
-2000000 -0.153557 1.29745
diff --git a/examples/USER/fep/CH4hyd/fep01/in.fep01.lmp b/examples/USER/fep/CH4hyd/fep01/in.fep01.lmp
index 6379e9a58d..c8818a5547 100644
--- a/examples/USER/fep/CH4hyd/fep01/in.fep01.lmp
+++ b/examples/USER/fep/CH4hyd/fep01/in.fep01.lmp
@@ -41,7 +41,7 @@ timestep 1.0
 
 velocity all create ${TK} 12345
 
-thermo_style multi
+thermo_style custom step etotal ke pe evdwl ecoul elong temp press density
 thermo 5000
 
 fix TPSTAT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 1000
@@ -49,6 +49,7 @@ fix TPSTAT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 1000
 set type 1*2 charge 0.0
 
 run 100000
+
 reset_timestep 0
 
 variable lambda equal ramp(0.0,1.0)
@@ -61,7 +62,7 @@ fix ADAPT all adapt/fep 100000 &
   atom charge 2 v_q2 &
   after yes
 
-fix PRINT all print 100000 "adapt  lambda = ${lambda}  q1 = ${q1}  q2 = ${q2}"
+thermo_style custom step etotal ke pe evdwl ecoul elong temp press density v_lambda v_q1 v_q2
 
 variable dlambda equal 0.05
 variable dq1 equal -0.24*v_dlambda
@@ -70,11 +71,12 @@ variable dq2 equal  0.06*v_dlambda
 compute FEP all fep ${TK} &
   pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda &
   atom charge 1 v_dq1 &
-  atom charge 2 v_dq2
+  atom charge 2 v_dq2 &
+  volume yes
 
-fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fep01.lmp
+fix FEP all ave/time 20 4000 100000 c_FEP[*] file fep01.fep
 
-dump TRAJ all custom 20000 dump.lammpstrj id mol type element x y z ix iy iz
+dump TRAJ all custom 20000 dump.lammpstrj id mol type element xu yu zu
 dump_modify TRAJ element C H O H
 
 run 2000000
diff --git a/examples/USER/fep/CH4hyd/fep01/log.fep01 b/examples/USER/fep/CH4hyd/fep01/log.fep01
new file mode 100644
index 0000000000..47828c18d6
--- /dev/null
+++ b/examples/USER/fep/CH4hyd/fep01/log.fep01
@@ -0,0 +1,702 @@
+LAMMPS (29 Oct 2020)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/lammps/src/comm.cpp:94)
+  using 1 OpenMP thread(s) per MPI task
+# created by fftool
+
+print "Methane in TIP4P water"
+Methane in TIP4P water
+
+units real
+boundary p p p
+
+atom_style full
+bond_style harmonic
+angle_style harmonic
+special_bonds lj/coul 0.0 0.0 0.5
+
+read_data data.lmp
+Reading data file ...
+  orthogonal box = (-13.443762 -13.443762 -13.443762) to (13.443762 13.443762 13.443762)
+  2 by 2 by 3 MPI processor grid
+  reading atoms ...
+  1085 atoms
+  scanning bonds ...
+  1 = max bonds/atom
+  scanning angles ...
+  6 = max angles/atom
+  reading bonds ...
+  724 bonds
+  reading angles ...
+  366 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0.5     
+  special bond factors coul:  0        0        0.5     
+     4 = max # of 1-2 neighbors
+     3 = max # of 1-3 neighbors
+     3 = max # of 1-4 neighbors
+     4 = max # of special neighbors
+  special bonds CPU = 0.001 seconds
+  read_data CPU = 0.015 seconds
+
+pair_style hybrid   lj/cut/coul/long 10.0 10.0   lj/cut/tip4p/long/soft 3 4 2 2 0.125 1 0.5 10.0 10.0 10.0
+pair_modify tail no
+kspace_style pppm/tip4p 1.0e-4
+
+pair_coeff    1    1  lj/cut/coul/long    0.0660   3.5000  # C4H C4H
+pair_coeff    1    2  lj/cut/coul/long    0.0445   2.9580  # C4H H
+pair_coeff    2    2  lj/cut/coul/long    0.0300   2.5000  # H H
+pair_coeff    3    3  lj/cut/tip4p/long/soft   0.1628   3.1644  1.0  # Ow Ow
+pair_coeff    3    4  lj/cut/tip4p/long/soft   0.0000   1.0000  1.0  # Ow Hw
+pair_coeff    4    4  lj/cut/tip4p/long/soft   0.0000   1.0000  1.0  # Hw Hw
+
+pair_coeff    1    3  lj/cut/tip4p/long/soft   0.1036   3.3279  0.0  # C4H Ow
+pair_coeff    1    4  lj/cut/tip4p/long/soft   0.0000   1.0000  0.0  # C4H Hw
+pair_coeff    2    3  lj/cut/tip4p/long/soft   0.0699   2.8126  0.0  # H Ow
+pair_coeff    2    4  lj/cut/tip4p/long/soft   0.0000   1.0000  0.0  # H Hw
+
+variable TK equal 300.0
+variable PBAR equal 1.0
+
+fix SHAKE all shake 0.0001 20 0 b 2 a 2
+       0 = # of size 2 clusters
+       0 = # of size 3 clusters
+       0 = # of size 4 clusters
+     360 = # of frozen angles
+  find clusters CPU = 0.001 seconds
+
+neighbor 2.0 bin
+
+timestep 1.0
+
+velocity all create ${TK} 12345
+velocity all create 300 12345
+
+thermo_style custom step etotal ke pe evdwl ecoul elong temp press density
+thermo 5000
+
+fix TPSTAT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 1000
+fix TPSTAT all npt temp 300 ${TK} 100 iso ${PBAR} ${PBAR} 1000
+fix TPSTAT all npt temp 300 300 100 iso ${PBAR} ${PBAR} 1000
+fix TPSTAT all npt temp 300 300 100 iso 1 ${PBAR} 1000
+fix TPSTAT all npt temp 300 300 100 iso 1 1 1000
+
+set type 1*2 charge 0.0
+Setting atom values ...
+  5 settings made for charge
+
+run 100000
+PPPM initialization ...
+  extracting TIP4P info from pair style
+  using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339)
+  G vector (1/distance) = 0.27021504
+  grid = 15 15 15
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.025869595
+  estimated relative force accuracy = 7.7905518e-05
+  using double precision FFTW3
+  3d grid and FFT values/proc = 2352 450
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12.25
+  ghost atom cutoff = 12.25
+  binsize = 6.125, bins = 5 5 5
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair lj/cut/coul/long, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (2) pair lj/cut/tip4p/long/soft, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (3) neighbor class addition, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 10.87 | 10.88 | 10.90 Mbytes
+Step TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Density 
+       0    548.49163    647.43194   -98.940309   -203.16773    29916.943   -29812.884          300    792.60653   0.55642578 
+    5000   -3289.6503     661.8139   -3951.4642    745.98638     25311.37   -30009.296    306.66415    59.150479   0.99224242 
+   10000   -3264.0347    685.09114   -3949.1258    773.73595    25289.123   -30012.539    317.45011    777.39342   0.98636787 
+   15000   -3251.5551    648.11398   -3899.6691      671.398    25441.786   -30013.334    300.31603   -413.14206     1.016661 
+   20000      -3252.4    689.36359   -3941.7636     737.7343    25333.597   -30013.526    319.42983   -21.174789   0.97535351 
+   25000   -3338.3947    615.37903   -3953.7737    787.76879    25271.858    -30013.71    285.14767     1017.286   0.99756551 
+   30000   -3284.3985    677.49887   -3961.8974    762.04248    25284.899   -30009.413    313.93209    244.39314   0.97967112 
+   35000   -3261.5411    666.45457   -3927.9957    733.96743    25351.027   -30013.599     308.8145   -110.12637   0.96937976 
+   40000   -3234.8532    623.53317   -3858.3863    713.89789    25437.451   -30010.345    288.92605    8.4228945   0.97303537 
+   45000   -3355.6584    635.78023   -3991.4386    847.07484    25173.275   -30012.205    294.60096    1998.0377    1.0016853 
+   50000   -3289.0168    631.74466   -3920.7614    746.01676    25347.251   -30014.586      292.731    72.499979   0.98411892 
+   55000   -3317.0357    623.56712   -3940.6028      761.336    25307.662   -30010.219    288.94178    631.58596   0.99041384 
+   60000   -3235.6514    670.35907   -3906.0105     763.2789    25342.581   -30012.557    310.62372    485.74187   0.96692138 
+   65000   -3289.6272    631.91655   -3921.5438     726.6807    25361.327    -30009.98    292.81065   -39.822331   0.98670912 
+   70000   -3356.7387    634.65207   -3991.3908    759.18886    25260.804   -30011.846     294.0782   -279.67723   0.96104105 
+   75000   -3339.1035    646.63311   -3985.7366    740.57966     25283.92   -30010.741    299.62985   -663.63274   0.97015795 
+   80000   -3315.2349    629.58698   -3944.8219    703.81392     25361.66   -30010.869     291.7312   -274.07447    1.0083118 
+   85000   -3287.7679    646.81739   -3934.5853    715.97889    25360.677   -30011.833    299.71524   -446.21411   0.99175345 
+   90000   -3328.6167    643.38471   -3972.0014    799.56485    25239.915   -30011.926    298.12464    1554.6031    1.0204346 
+   95000   -3309.6011    644.25764   -3953.8587    772.13317    25285.772   -30012.282    298.52913    714.97326   0.99859772 
+  100000   -3234.6909    663.02311    -3897.714      742.089     25372.74   -30012.966    307.22446    626.49142   0.98804377 
+Loop time of 668.747 on 12 procs for 100000 steps with 1085 atoms
+
+Performance: 12.920 ns/day, 1.858 hours/ns, 149.533 timesteps/s
+96.8% CPU use with 12 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 406.74     | 439.26     | 465.65     |  70.5 | 65.68
+Bond    | 0.087756   | 0.10996    | 0.13947    |   5.4 |  0.02
+Kspace  | 118.68     | 145.09     | 177.35     | 122.1 | 21.70
+Neigh   | 10.16      | 10.19      | 10.211     |   0.5 |  1.52
+Comm    | 27.812     | 30.7       | 32.07      |  27.5 |  4.59
+Output  | 0.0012463  | 0.0012851  | 0.0016544  |   0.3 |  0.00
+Modify  | 31.302     | 34.865     | 42.23      |  71.4 |  5.21
+Other   |            | 8.521      |            |       |  1.27
+
+Nlocal:        90.4167 ave          99 max          79 min
+Histogram: 1 1 0 0 2 2 1 1 3 1
+Nghost:        3895.83 ave        3960 max        3844 min
+Histogram: 2 3 0 1 0 1 1 2 1 1
+Neighs:       0.833333 ave           6 max           0 min
+Histogram: 10 0 0 0 0 0 1 0 0 1
+
+Total # of neighbors = 10
+Ave neighs/atom = 0.0092165899
+Ave special neighs/atom = 2.0092166
+Neighbor list builds = 4076
+Dangerous builds = 1
+
+reset_timestep 0
+
+variable lambda equal ramp(0.0,1.0)
+variable q1 equal -0.24*v_lambda
+variable q2 equal  0.06*v_lambda
+
+fix ADAPT all adapt/fep 100000   pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_lambda   atom charge 1 v_q1   atom charge 2 v_q2   after yes
+
+thermo_style custom step etotal ke pe evdwl ecoul elong temp press density v_lambda v_q1 v_q2
+
+variable dlambda equal 0.05
+variable dq1 equal -0.24*v_dlambda
+variable dq2 equal  0.06*v_dlambda
+
+compute FEP all fep ${TK}   pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda   atom charge 1 v_dq1   atom charge 2 v_dq2   volume yes
+compute FEP all fep 300   pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda   atom charge 1 v_dq1   atom charge 2 v_dq2   volume yes
+
+fix FEP all ave/time 20 4000 100000 c_FEP[*] file fep01.fep
+
+dump TRAJ all custom 20000 dump.lammpstrj id mol type element xu yu zu
+dump_modify TRAJ element C H O H
+
+run 2000000
+PPPM initialization ...
+  extracting TIP4P info from pair style
+  using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339)
+  G vector (1/distance) = 0.28574247
+  grid = 15 15 15
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.014533761
+  estimated relative force accuracy = 4.3767988e-05
+  using double precision FFTW3
+  3d grid and FFT values/proc = 2352 450
+FEP settings ...
+  temperature = 300.000000
+  tail no
+  lj/cut/tip4p/long/soft lambda 1-2 3-4
+  1-1 charge
+  2-2 charge
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12.25
+  ghost atom cutoff = 12.25
+  binsize = 6.125, bins = 4 4 4
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair lj/cut/coul/long, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (2) pair lj/cut/tip4p/long/soft, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (3) neighbor class addition, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 12.16 | 12.17 | 12.18 Mbytes
+Step TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Density v_lambda v_q1 v_q2 
+       0   -3234.7709    663.02311    -3897.794      742.089    27095.239   -31735.545    307.22446    699.17165   0.98804377            0           -0            0 
+    5000   -3289.0224    631.33682   -3920.3592    731.99995    27081.876   -31734.814    292.54202   -179.44137   0.99284002       0.0025      -0.0006      0.00015 
+   10000   -3299.1847    676.16148   -3975.3462    708.59345    27050.107   -31734.496    313.31238   -518.83651   0.99067088        0.005      -0.0012       0.0003 
+   15000   -3302.2326    642.06473   -3944.2973    725.78424    27062.847   -31733.405      297.513   -508.19421   0.98063265       0.0075      -0.0018      0.00045 
+   20000   -3296.4091    644.34799   -3940.7571    742.59645    27053.208   -31737.038    298.57099    116.68509   0.99271503         0.01      -0.0024       0.0006 
+   25000   -3329.7456    639.23547   -3968.9811    783.76339    26982.097   -31735.383    296.20201    496.16152   0.97684075       0.0125       -0.003      0.00075 
+   30000   -3290.8879    622.28019   -3913.1681    761.24177    27062.793   -31737.656    288.34545    1324.9373     1.020133        0.015      -0.0036       0.0009 
+   35000   -3258.8976    654.70358   -3913.6012    720.26437    27101.834   -31736.017    303.36945    -12.98411   0.98568197       0.0175      -0.0042      0.00105 
+   40000   -3316.6813    661.50653   -3978.1879    744.40073    27012.054   -31735.136    306.52173   -328.49176   0.98122496         0.02      -0.0048       0.0012 
+   45000   -3328.8398    626.57382   -3955.4137    767.73554    27012.692   -31736.292    290.33499    216.96405   0.98739876       0.0225      -0.0054      0.00135 
+   50000   -3340.9891    657.35839   -3998.3475    830.88061    26901.969   -31731.639    304.59961    1277.8313    0.9894139        0.025       -0.006       0.0015 
+   55000   -3286.6334    664.03418   -3950.6675    693.37215    27091.208   -31735.635    307.69297   -1169.7207   0.97446921       0.0275      -0.0066      0.00165 
+   60000   -3284.1129    649.62828   -3933.7411    742.27197    27058.071   -31734.367    301.01772    217.61495   0.99138135         0.03      -0.0072       0.0018 
+   65000   -3278.0768    656.07593   -3934.1527    802.64294    26995.676   -31733.004    304.00536    1438.6113   0.99167193       0.0325      -0.0078      0.00195 
+   70000    -3257.071    646.97756   -3904.0486     784.2684    27041.692   -31730.549    299.78945    1105.7892   0.97904694        0.035      -0.0084       0.0021 
+   75000   -3302.3867    616.53809   -3918.9247    724.15443    27092.319   -31735.774    285.68474   -257.61941   0.98545045       0.0375       -0.009      0.00225 
+   80000   -3273.1943    666.82395   -3940.0182    710.93871    27084.085   -31735.513    308.98566   -793.05223   0.97840301         0.04      -0.0096       0.0024 
+   85000   -3265.5621    673.58344   -3939.1455    718.18264    27076.343    -31734.09     312.1178   -266.75978   0.99570803       0.0425      -0.0102      0.00255 
+   90000    -3290.206    653.64139   -3943.8474    639.00442    27149.273   -31732.703    302.87727   -2090.0779   0.98198222        0.045      -0.0108       0.0027 
+   95000   -3331.8751    640.75522   -3972.6303    741.43112    27017.822    -31732.42    296.90621   -273.00408   0.98683047       0.0475      -0.0114      0.00285 
+  100000   -3296.8724    646.00751   -3942.8799    692.35792    27098.667   -31734.399    299.33996   -1122.9346   0.96037747         0.05       -0.012        0.003 
+  105000    -3323.043    660.68623   -3983.7293    725.81149    27024.038   -31733.834    306.14163   -478.30302    1.0026308       0.0525      -0.0126      0.00315 
+  110000    -3293.647    644.60735   -3938.2544     773.7496     27021.39   -31733.875    298.69117    434.89378   0.96738408        0.055      -0.0132       0.0033 
+  115000   -3318.6094    617.95787   -3936.5672    711.01122    27087.703   -31735.935    286.34262   -586.06437    0.9963844       0.0575      -0.0138      0.00345 
+  120000   -3318.7136    619.55912   -3938.2728    711.36644    27085.947   -31736.008    287.08459   -174.13483    1.0014176         0.06      -0.0144       0.0036 
+  125000   -3311.5169    619.86219   -3931.3791    740.06281    27062.525   -31734.232    287.22503    95.093205   0.98984372       0.0625       -0.015      0.00375 
+  130000   -3257.5389    660.71935   -3918.2582    743.22185    27073.512   -31735.593    306.15698    691.41882       1.0024        0.065      -0.0156       0.0039 
+  135000   -3234.1888    663.45494   -3897.6437    703.73158    27132.827   -31734.715    307.42456   -485.33417   0.96446007       0.0675      -0.0162      0.00405 
+  140000   -3328.5262    611.78779    -3940.314    758.21124    27032.974   -31731.986     283.4836    291.77762   0.99457944         0.07      -0.0168       0.0042 
+  145000   -3324.8731    622.90615   -3947.7792     753.6117    27033.123   -31735.186     288.6355    343.24728    1.0157261       0.0725      -0.0174      0.00435 
+  150000    -3326.137    623.51882   -3949.6559    781.40757     27001.12   -31732.581     288.9194    379.64232   0.97830823        0.075       -0.018       0.0045 
+  155000   -3267.7496    642.82809   -3910.5777    711.45054    27113.985   -31736.481    297.86672   -292.80529   0.99361431       0.0775      -0.0186      0.00465 
+  160000   -3299.5989    662.74649   -3962.3454     712.8089    27056.164    -31731.87    307.09629   -496.04777   0.99183864         0.08      -0.0192       0.0048 
+  165000    -3329.291    646.32489   -3975.6159    801.98506    26958.482   -31736.573    299.48702    997.42028   0.98284724       0.0825      -0.0198      0.00495 
+  170000    -3318.536    653.82172   -3972.3577     786.6347     26975.18    -31734.52    302.96083    1334.3627    1.0236211        0.085      -0.0204       0.0051 
+  175000   -3325.4627    619.69669   -3945.1594    690.02714     27098.09   -31733.687    287.14834   -919.83628   0.99453856       0.0875       -0.021      0.00525 
+  180000   -3300.3031    636.65018   -3936.9533    745.64489    27054.483    -31737.57    295.00406    219.06021   0.99348984         0.09      -0.0216       0.0054 
+  185000   -3203.2521    676.13783   -3879.3899    745.60713    27109.132   -31734.768    313.30143    414.18855    0.9633435       0.0925      -0.0222      0.00555 
+  190000   -3277.3235    646.22256    -3923.546    751.99067    27057.559   -31733.602    299.43961    413.00249   0.98434955        0.095      -0.0228       0.0057 
+  195000   -3346.2223    647.85098   -3994.0733    767.89014    26969.502   -31731.781    300.19417   -28.507593   0.96832487       0.0975      -0.0234      0.00585 
+  200000   -3300.1935    646.69629   -3946.8898    701.64088    27083.477   -31732.446    299.65912   -707.03161   0.99055336          0.1       -0.024        0.006 
+  205000   -3290.9787    648.02246   -3939.0011    640.17442    27153.624   -31733.433    300.27363   -1956.9384   0.98696639       0.1025      -0.0246      0.00615 
+  210000   -3274.8996    636.56925   -3911.4689    749.14043    27072.195   -31733.439    294.96656    57.011756   0.97283184        0.105      -0.0252       0.0063 
+  215000   -3258.8914    649.62228   -3908.5137    730.52403    27095.576     -31734.9    301.01494    332.42518    1.0045487       0.1075      -0.0258      0.00645 
+  220000   -3281.2031    642.14025   -3923.3434    643.85812    27165.046   -31732.913    297.54799    -1558.401   0.99750231         0.11      -0.0264       0.0066 
+  225000   -3242.8112    669.68595   -3912.4972    740.44086    27078.221   -31731.576    310.31182    392.39792   0.98549974       0.1125       -0.027      0.00675 
+  230000   -3352.6039    612.90242   -3965.5063    808.89628    26961.627   -31736.506    284.00008    1238.5363   0.99442962        0.115      -0.0276       0.0069 
+  235000   -3212.4042    663.39662   -3875.8008    756.43457    27102.946   -31735.628    307.39754    758.23141   0.97498485       0.1175      -0.0282      0.00705 
+  240000   -3257.9461    661.57114   -3919.5172     705.4144    27107.544   -31733.064    306.55167   -204.87272   0.99976854         0.12      -0.0288       0.0072 
+  245000   -3316.5321    647.24561   -3963.7777    786.91081    26980.581   -31731.697    299.91366    1202.2468    1.0222577       0.1225      -0.0294      0.00735 
+  250000   -3341.8246     611.9646   -3953.7892    714.94089    27068.038   -31737.283    283.56553   -911.34644   0.96448073        0.125        -0.03       0.0075 
+  255000   -3254.0891    633.16816   -3887.2572    726.85516    27120.339   -31734.945     293.3906    283.04242   0.98991259       0.1275      -0.0306      0.00765 
+  260000   -3299.1746     651.3513   -3950.5259    696.47895    27089.924   -31737.328    301.81611   -871.73224     1.002751         0.13      -0.0312       0.0078 
+  265000   -3293.1078    657.79434   -3950.9021    755.40667    27026.683   -31733.429    304.80161    360.25773    0.9780128       0.1325      -0.0318      0.00795 
+  270000   -3299.6191    650.52447   -3950.1436    755.41579    27026.359   -31732.393    301.43298    435.04681    1.0014121        0.135      -0.0324       0.0081 
+  275000   -3359.4622    653.89684   -4013.3591     765.0782     26956.42   -31735.291    302.99564    225.63288    1.0067016       0.1375       -0.033      0.00825 
+  280000    -3350.239     629.1103   -3979.3493     747.4181    27008.767   -31736.054    291.51031    50.082819   0.99033851         0.14      -0.0336       0.0084 
+  285000   -3296.0733    631.87144   -3927.9447    767.84143    27039.142   -31735.433    292.78974    440.12726   0.98245521       0.1425      -0.0342      0.00855 
+  290000   -3315.5154    631.97291   -3947.4883     735.6925    27051.956   -31735.594    292.83676   -401.59925   0.97468222        0.145      -0.0348       0.0087 
+  295000   -3329.4745    619.27086   -3948.7453    757.72687    27030.731   -31737.727    286.95102    411.84621   0.99363064       0.1475      -0.0354      0.00885 
+  300000   -3271.6999    644.55528   -3916.2552    770.83041    27046.839   -31734.414    298.66704    841.55452   0.98127197         0.15       -0.036        0.009 
+  305000   -3294.5361    647.43638   -3941.9725    776.74162    27015.144   -31734.455    300.00205    961.02872   0.99335699       0.1525      -0.0366      0.00915 
+  310000   -3313.5724    627.74532   -3941.3178    744.36807    27045.425   -31731.541    290.87782   -41.809135   0.97419513        0.155      -0.0372       0.0093 
+  315000   -3291.8842    660.90248   -3952.7867    749.45524    27033.348   -31736.039    306.24183    125.83355   0.97548669       0.1575      -0.0378      0.00945 
+  320000   -3342.0632    640.02001   -3982.0832    748.47758    27004.346   -31735.393    296.56554   -409.30162   0.98147613         0.16      -0.0384       0.0096 
+  325000   -3263.3328    653.53527   -3916.8681     741.0287    27074.791   -31733.038    302.82809    135.82717   0.98928298       0.1625       -0.039      0.00975 
+  330000    -3298.307    649.21354   -3947.5205    734.02868     27052.27   -31734.229    300.82554   -241.90534   0.99122064        0.165      -0.0396       0.0099 
+  335000   -3311.2598    640.76877   -3952.0286    751.60727    27031.457   -31735.578    296.91249   -431.52514   0.96057138       0.1675      -0.0402      0.01005 
+  340000   -3252.2266    682.23754   -3934.4641    750.29336    27049.403   -31734.459    316.12784    291.37614   0.97683555         0.17      -0.0408       0.0102 
+  345000   -3299.3283    655.32395   -3954.6523     766.1933    27010.242   -31731.463    303.65691    454.23332   0.98480505       0.1725      -0.0414      0.01035 
+  350000   -3298.5888    645.51264   -3944.1014    725.64663    27063.717   -31733.902    299.11065   -306.54333   0.98824029        0.175       -0.042       0.0105 
+  355000   -3328.0776    599.92527   -3928.0029    686.38793    27118.323   -31733.001    277.98687   -465.98865    1.0206672       0.1775      -0.0426      0.01065 
+  360000   -3286.4378    665.88662   -3952.3244    718.96631    27061.135    -31732.89    308.55133    -996.9909   0.95139192         0.18      -0.0432       0.0108 
+  365000   -3339.4175    603.25117   -3942.6687    683.48081    27110.189   -31736.738    279.52799   -1038.6806   0.98977996       0.1825      -0.0438      0.01095 
+  370000   -3294.1156    652.62949   -3946.7451    732.49686        27056   -31735.741    302.40838   -422.64708   0.97901748        0.185      -0.0444       0.0111 
+  375000   -3352.4453     616.8136   -3969.2589    751.03358    27013.146   -31733.929     285.8124   -526.04252   0.97246558       0.1875       -0.045      0.01125 
+  380000   -3331.5092    633.33526   -3964.8444    755.69004    27013.998   -31734.998    293.46803   -83.982618   0.99116318         0.19      -0.0456       0.0114 
+  385000   -3334.0877    670.12559   -4004.2133    744.33637     26985.82    -31734.73    310.51554   -229.69534   0.99896598       0.1925      -0.0462      0.01155 
+  390000   -3266.9237    638.62745   -3905.5511    669.66281    27159.767   -31735.328    295.92027   -1550.4857   0.96469933        0.195      -0.0468       0.0117 
+  395000   -3376.8678     634.1299   -4010.9977    826.71719    26894.413   -31732.519    293.83624    562.57399    0.9597633       0.1975      -0.0474      0.01185 
+  400000   -3248.8157    659.63844   -3908.4542    680.19176    27145.171   -31734.219    305.65611   -1155.8633   0.97468523          0.2       -0.048        0.012 
+  405000    -3305.377    646.82838   -3952.2054    727.68594    27055.288   -31735.659    299.72033   -609.82372   0.96111451       0.2025      -0.0486      0.01215 
+  410000   -3292.2892    637.45883    -3929.748    719.88823    27084.164   -31734.112    295.37877    90.411013   0.99170369        0.205      -0.0492       0.0123 
+  415000   -3355.7921    647.20193    -4002.994    770.54883    26959.402   -31733.298    299.89342    -97.04562   0.97558103       0.2075      -0.0498      0.01245 
+  420000   -3310.7022    642.29577    -3952.998    806.87756    26975.333   -31735.705    297.62006    1180.6901   0.98727243         0.21      -0.0504       0.0126 
+  425000   -3340.3384    676.50546   -4016.8439    724.26897    26993.272    -31735.04    313.47177   -557.41987    1.0108133       0.2125       -0.051      0.01275 
+  430000   -3268.7234    680.16886   -3948.8923    767.95426    27015.704   -31733.137    315.16928    676.99436    0.9918938        0.215      -0.0516       0.0129 
+  435000   -3283.1315    669.97111   -3953.1027    778.85151      27000.4   -31732.698    310.44396    542.90484    0.9896821       0.2175      -0.0522      0.01305 
+  440000   -3354.7201    650.56592    -4005.286    777.67477    26953.036   -31736.513    301.45219    372.62604   0.99328704         0.22      -0.0528       0.0132 
+  445000   -3271.7074    665.65909   -3937.3665    708.98377    27089.621   -31736.347     308.4459   -816.99815   0.96862451       0.2225      -0.0534      0.01335 
+  450000   -3329.9218    645.28321   -3975.2051    721.15774    27036.818   -31733.811    299.00435   -973.77041   0.97454247        0.225       -0.054       0.0135 
+  455000   -3385.8647    582.29989   -3968.1646    767.83513    26998.606   -31734.994    269.81982    11.895094   0.97518026       0.2275      -0.0546      0.01365 
+  460000   -3298.8589    662.66986   -3961.5287    698.39856    27073.496   -31733.857    307.06078   -1017.0329   0.97683118         0.23      -0.0552       0.0138 
+  465000   -3346.1876    619.00449   -3965.1921    750.29325    27015.912   -31732.012     286.8276   -128.61171   0.99407224       0.2325      -0.0558      0.01395 
+  470000   -3252.2549    637.86661   -3890.1215    712.72357    27131.566   -31735.152    295.56772    262.42801    1.0038118        0.235      -0.0564       0.0141 
+  475000   -3304.8592    661.70212   -3966.5614    793.83841    26975.499   -31736.359    306.61236    1165.7992   0.99904401       0.2375       -0.057      0.01425 
+  480000   -3245.4818    662.29012    -3907.772    748.56193    27078.122   -31734.957    306.88482    329.06199   0.98360891         0.24      -0.0576       0.0144 
+  485000   -3250.7168    627.98366   -3878.7005     656.1841    27197.618   -31732.988    290.98827    -1404.341   0.96794428       0.2425      -0.0582      0.01455 
+  490000   -3286.8043    665.20777   -3952.0121    706.68953    27077.849    -31737.17    308.23677    -782.5791   0.98753966        0.245      -0.0588       0.0147 
+  495000   -3274.4791    645.16232   -3919.6414    764.94782    27045.869   -31731.072    298.94833    676.95468   0.98407798       0.2475      -0.0594      0.01485 
+  500000   -3226.9949    675.01778   -3902.0127    663.81969    27170.838   -31737.154    312.78243   -1024.4823   0.97767652         0.25        -0.06        0.015 
+  505000   -3273.9029    642.95695   -3916.8599    729.63818    27088.168   -31735.278    297.92643    197.97021   0.99676989       0.2525      -0.0606      0.01515 
+  510000   -3259.6337    685.25875   -3944.8925    729.23032    27060.469   -31735.018    317.52778   -583.23565   0.96108741        0.255      -0.0612       0.0153 
+  515000   -3216.4322    672.62735   -3889.0595    696.36829    27147.046   -31733.338    311.67477   -501.03855   0.97367806       0.2575      -0.0618      0.01545 
+  520000   -3321.0872    644.29438   -3965.3816    716.47533    27052.736   -31735.237    298.54615   -615.62843   0.98784823         0.26      -0.0624       0.0156 
+  525000   -3306.3611     639.1254   -3945.4865    708.63048    27080.315   -31735.066      296.151   -735.56966   0.98777647       0.2625       -0.063      0.01575 
+  530000   -3272.8846     640.4446   -3913.3292    694.26804    27129.858   -31737.876    296.76228   -1049.7697   0.95624312        0.265      -0.0636       0.0159 
+  535000   -3372.7976    604.46722   -3977.2648    689.56304    27068.261   -31735.958    280.09147   -921.13417    1.0153041       0.2675      -0.0642      0.01605 
+  540000   -3343.6226    663.54765   -4007.1702    784.46855    26941.576    -31733.82    307.46752    382.05507   0.98408142         0.27      -0.0648       0.0162 
+  545000   -3248.3357    634.05667   -3882.3923    724.78844    27123.897   -31731.591    293.80231   -178.31479   0.97379563       0.2725      -0.0654      0.01635 
+  550000   -3339.6342    629.14973    -3968.784    740.60357    27025.257   -31735.113    291.52859   -391.82089   0.98612848        0.275       -0.066       0.0165 
+  555000   -3297.4059    622.41304    -3919.819    746.78438     27066.29   -31733.518    288.40701    195.41224   0.97857294       0.2775      -0.0666      0.01665 
+  560000   -3287.6429    683.09663   -3970.7395    764.58883    26999.978   -31735.947    316.52592    356.73249   0.98760907         0.28      -0.0672       0.0168 
+  565000   -3297.6657     648.7695   -3946.4352    711.36181    27073.046   -31731.516    300.61978   -990.29387   0.96003893       0.2825      -0.0678      0.01695 
+  570000   -3285.9668    629.46792   -3915.4347     779.6034    27036.235   -31732.028    291.67603    1142.0234   0.99873566        0.285      -0.0684       0.0171 
+  575000    -3271.818    655.68978   -3927.5077    744.62215    27062.097   -31735.066    303.82643    193.12433   0.97756995       0.2875       -0.069      0.01725 
+  580000   -3239.7834    668.91234   -3908.6957    692.28669    27131.854    -31733.84    309.95335   -342.05082    1.0028403         0.29      -0.0696       0.0174 
+  585000   -3230.9345    657.16383   -3888.0983    774.59802    27070.986   -31734.324    304.50946    1457.9991    0.9994514       0.2925      -0.0702      0.01755 
+  590000   -3346.8985    658.59299   -4005.4915     755.1159    26972.011   -31733.251    305.17169   -273.52306   0.97671108        0.295      -0.0708       0.0177 
+  595000   -3322.8447    622.65199   -3945.4967    733.40732    27056.809   -31736.198    288.51773   -314.71217    0.9878245       0.2975      -0.0714      0.01785 
+  600000   -3304.0134    659.48853   -3963.5019    800.64175    26971.778   -31736.634    305.58665    695.29009   0.97537885          0.3       -0.072        0.018 
+  605000   -3297.4869    669.44758   -3966.9345    725.85782    27036.848   -31730.273    310.20137    77.810115    1.0090343       0.3025      -0.0726      0.01815 
+  610000   -3258.1525    707.66389   -3965.8164    757.69684     27010.32     -31734.6    327.90963    334.19083   0.98813437        0.305      -0.0732       0.0183 
+  615000   -3276.6048    649.57851   -3926.1833    784.98992    27020.648   -31732.404    300.99465    971.43448   0.98200493       0.3075      -0.0738      0.01845 
+  620000   -3256.0649    638.29017   -3894.3551    708.56269    27128.175   -31731.879    295.76398   -229.57374   0.97963727         0.31      -0.0744       0.0186 
+  625000   -3326.7155    648.59015   -3975.3056      698.816    27061.027   -31735.661    300.53668   -911.88836   0.99676857       0.3125       -0.075      0.01875 
+  630000   -3331.2145    579.92314   -3911.1376    736.19424    27088.284   -31736.302     268.7185    214.42321   0.97621871        0.315      -0.0756       0.0189 
+  635000   -3316.4812    637.34491   -3953.8261    765.98463    27014.504   -31734.936    295.32598     314.1902   0.98410458       0.3175      -0.0762      0.01905 
+  640000   -3308.6946    657.21874   -3965.9133    773.16814    26995.807   -31735.411     304.5349    839.19575   0.99657873         0.32      -0.0768       0.0192 
+  645000   -3339.4256    619.27675   -3958.7024    678.19558    27094.155   -31731.738    286.95375   -1065.5466    0.9983255       0.3225      -0.0774      0.01935 
+  650000   -3372.8894    639.89352   -4012.7829    738.77401    26983.517   -31735.934    296.50693   -768.79126   0.97485427        0.325       -0.078       0.0195 
+  655000   -3373.0711    626.58022   -3999.6513    743.92451    26991.913   -31736.113    290.33796    23.042409    1.0027966       0.3275      -0.0786      0.01965 
+  660000   -3203.4594    694.83163    -3898.291     726.6137    27109.632   -31735.574    321.96355   -1.8454753   0.97196971         0.33      -0.0792       0.0198 
+  665000    -3243.473    701.82041   -3945.2934    732.10766     27058.75   -31736.815    325.20194    225.17261   0.99877767       0.3325      -0.0798      0.01995 
+  670000   -3387.1242    602.21583   -3989.3401    745.93002    27000.329   -31736.453    279.04825   -453.37182    0.9830302        0.335      -0.0804       0.0201 
+  675000   -3314.6029    654.11134   -3968.7142    745.58743    27023.702   -31738.691    303.09503   -230.74106   0.97209059       0.3375       -0.081      0.02025 
+  680000   -3296.9971    680.79388    -3977.791     708.4054     27049.54   -31736.371    315.45889   -860.82146    0.9979519         0.34      -0.0816       0.0204 
+  685000   -3314.6299    614.49666   -3929.1265    701.35605    27105.396   -31736.439    284.73881   -739.83552   0.98314578       0.3425      -0.0822      0.02055 
+  690000   -3254.1792    644.83144   -3899.0107    735.58774    27100.484   -31735.802    298.79501   -243.03339   0.95477369        0.345      -0.0828       0.0207 
+  695000   -3272.6205    642.35798   -3914.9785    772.93964    27045.976   -31734.695    297.64888    946.87706   0.98839299       0.3475      -0.0834      0.02085 
+  700000   -3262.0595    670.07231   -3932.1318    741.56701    27059.969   -31734.629    310.49085   -11.280602   0.98853559         0.35       -0.084        0.021 
+  705000   -3253.6074    681.96197   -3935.5694    783.60982    27013.117   -31732.926    316.00015    1103.9935   0.98899522       0.3525      -0.0846      0.02115 
+  710000   -3345.8269    648.52444   -3994.3514    770.76418    26970.619   -31736.553    300.50623   -76.518703   0.98284941        0.355      -0.0852       0.0213 
+  715000   -3319.4455    608.06544    -3927.511    764.51754    27043.509   -31736.025    281.75877    472.40959   0.96889096       0.3575      -0.0858      0.02145 
+  720000   -3265.6546    660.87725   -3926.5319    735.27583    27073.786   -31736.034    306.23014     363.7042    1.0018925         0.36      -0.0864       0.0216 
+  725000   -3275.2013    674.39482   -3949.5962    729.03514    27054.615   -31733.944    312.49377   -27.212598   0.98427011       0.3625       -0.087      0.02175 
+  730000   -3311.1062    629.12741   -3940.2336    746.34326    27046.524   -31733.979    291.51824    157.48337   0.99219121        0.365      -0.0876       0.0219 
+  735000   -3356.9229     618.2909   -3975.2138    718.70089     27042.74   -31737.279    286.49694   -259.70532    1.0019277       0.3675      -0.0882      0.02205 
+  740000   -3280.8076    658.37107   -3939.1787     789.2334    27004.485   -31733.497    305.06885    869.93517   0.97473343         0.37      -0.0888       0.0222 
+  745000   -3271.6498    664.52379   -3936.1736    736.50027     27059.56   -31733.111    307.91984    181.99471   0.98193762       0.3725      -0.0894      0.02235 
+  750000   -3315.8156    652.07603   -3967.8916    706.76276    27056.919   -31732.585    302.15193   -790.38787    1.0023342        0.375        -0.09       0.0225 
+  755000   -3293.0422    649.67492   -3942.7171    745.64774    27045.992   -31735.431    301.03933    522.06754    1.0136747       0.3775      -0.0906      0.02265 
+  760000   -3288.8379     639.2082   -3928.0461    747.66739    27057.963   -31734.487    296.18937   -213.57217   0.96588331         0.38      -0.0912       0.0228 
+  765000   -3269.3461    661.31237   -3930.6585    736.40729    27066.371   -31734.661    306.43176   -669.31526   0.94574663       0.3825      -0.0918      0.02295 
+  770000   -3323.9875    636.48853    -3960.476    708.64436    27062.761   -31732.906    294.92916   -1100.4629   0.96274843        0.385      -0.0924       0.0231 
+  775000   -3235.2338    676.85142   -3912.0853    798.08007    27024.411   -31735.443    313.63208    1314.1298    0.9757265       0.3875       -0.093      0.02325 
+  780000   -3311.7915    637.90597   -3949.6974     782.9875    27003.426   -31736.897    295.58596     600.9013   0.97721415         0.39      -0.0936       0.0234 
+  785000   -3292.1028    647.22958   -3939.3324    720.37029    27073.629   -31733.852    299.90623    -549.1974   0.97505329       0.3925      -0.0942      0.02355 
+  790000    -3299.749    660.15262   -3959.9016    752.22829    27023.617     -31736.4    305.89437   -202.99695   0.97550575        0.395      -0.0948       0.0237 
+  795000   -3223.0873    654.59351   -3877.6808    678.31636    27177.631   -31734.443    303.31845   -339.01594    1.0057404       0.3975      -0.0954      0.02385 
+  800000   -3273.5781    647.39725   -3920.9753    779.71997    27033.631    -31735.06    299.98392    1284.7225   0.99966868          0.4       -0.096        0.024 
+  805000   -3322.3107    651.68863   -3973.9993    738.03051    27023.762   -31736.749    301.97242     90.96732    1.0029694       0.4025      -0.0966      0.02415 
+  810000   -3326.5451    630.71808   -3957.2632     731.5713    27046.113   -31735.357    292.25531   -48.485825   0.99671824        0.405      -0.0972       0.0243 
+  815000   -3261.5994    656.80476   -3918.4042    753.56549    27061.437    -31734.28    304.34308    203.47784   0.97601479       0.4075      -0.0978      0.02445 
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+  825000   -3278.6145    674.26254   -3952.8771    798.37293    26984.293   -31736.441    312.43247    975.07211   0.96808172       0.4125       -0.099      0.02475 
+  830000   -3298.2806    651.36128   -3949.6419    738.91083    27045.443   -31734.522    301.82073    102.70433   0.99595376        0.415      -0.0996       0.0249 
+  835000    -3244.877     664.6117   -3909.4887    806.94206    27018.104   -31735.449    307.96057    1844.9027   0.98919396       0.4175      -0.1002      0.02505 
+  840000   -3333.5981    626.33284   -3959.9309     807.5922    26963.323   -31731.631    290.22333    1095.2922   0.98205411         0.42      -0.1008       0.0252 
+  845000   -3298.7647    620.25755   -3919.0222    666.97796    27149.332   -31736.628    287.40822   -1119.1467   0.99387247       0.4225      -0.1014      0.02535 
+  850000   -3296.2639    635.38249   -3931.6464    716.29669    27088.044   -31737.563    294.41665   -594.17114    0.9719516        0.425       -0.102       0.0255 
+  855000   -3286.4221    657.32784   -3943.7499    717.26379    27071.074   -31732.559    304.58546   -417.12265   0.98844194       0.4275      -0.1026      0.02565 
+  860000   -3243.7813    680.71934   -3924.5007    717.36944    27092.523   -31735.122    315.42435     6.499324   0.98467816         0.43      -0.1032       0.0258 
+  865000   -3216.2527     663.8661   -3880.1188    713.37057    27140.731   -31736.052    307.61508    6.3406318   0.98714905       0.4325      -0.1038      0.02595 
+  870000   -3246.8963    671.09256   -3917.9888    712.64235    27101.764   -31733.965     310.9636   -355.01166   0.97894814        0.435      -0.1044       0.0261 
+  875000   -3342.2729    634.51723   -3976.7901    738.66403    27020.059   -31736.478    294.01572   -241.13606   0.98909408       0.4375       -0.105      0.02625 
+  880000   -3320.6975    624.22655    -3944.924    704.04214    27085.497   -31735.358    289.24734   -687.40563   0.97843661         0.44      -0.1056       0.0264 
+  885000   -3369.0194    629.17747   -3998.1969    760.78003    26975.544   -31735.732    291.54144   -120.71958    0.9807825       0.4425      -0.1062      0.02655 
+  890000   -3334.8423    644.04752   -3978.8898    797.93769    26958.777   -31736.915    298.43176    841.41291   0.98547169        0.445      -0.1068       0.0267 
+  895000   -3281.4663    649.43811   -3930.9045    769.63135    27034.493   -31736.533     300.9296     567.6305   0.99080696       0.4475      -0.1074      0.02685 
+  900000    -3355.801    635.83132   -3991.6323    796.04977    26945.552   -31735.324    294.62463    743.13172   0.99087876         0.45       -0.108        0.027 
+  905000    -3268.987    645.89258   -3914.8796    734.73559     27083.81    -31735.25    299.28671   -146.96053   0.97765773       0.4525      -0.1086      0.02715 
+  910000   -3292.1181    665.28476   -3957.4028    787.70079    26987.172   -31734.222    308.27244    717.40573    0.9824052        0.455      -0.1092       0.0273 
+  915000    -3354.059    658.39278   -4012.4518    745.73137     26977.55   -31736.791    305.07891   -567.53032   0.97445681       0.4575      -0.1098      0.02745 
+  920000   -3312.0314    659.34654    -3971.378    718.51377    27044.487   -31736.325    305.52086   -962.10901   0.96930897         0.46      -0.1104       0.0276 
+  925000    -3273.059    655.87195   -3928.9309    771.28502     27032.37   -31735.088    303.91084    877.99927   0.99821709       0.4625       -0.111      0.02775 
+  930000   -3320.4034    644.43677   -3964.8401    736.66825    27032.633   -31735.818    298.61213    222.00011    1.0065204        0.465      -0.1116       0.0279 
+  935000   -3250.1773    632.52732   -3882.7047     728.5367    27121.835   -31734.585    293.09366    261.90072   0.97592369       0.4675      -0.1122      0.02805 
+  940000   -3371.9476    631.27106   -4003.2187    822.82541    26910.941   -31737.825    292.51154    1062.6059   0.97594181         0.47      -0.1128       0.0282 
+  945000   -3322.6546    637.67544   -3960.3301    813.77927    26958.487   -31734.331    295.47914    1605.5854   0.99420856       0.4725      -0.1134      0.02835 
+  950000   -3302.4555    611.61404   -3914.0695    695.15795    27123.072    -31734.66    283.40309   -946.80307   0.96698024        0.475       -0.114       0.0285 
+  955000   -3340.8054    630.90161    -3971.707    794.77781    26966.358   -31734.128    292.34035    593.86909   0.97660171       0.4775      -0.1146      0.02865 
+  960000   -3303.9446     647.7142   -3951.6588    728.93827    27050.925    -31732.78    300.13079   -171.84089   0.99100793         0.48      -0.1152       0.0288 
+  965000   -3302.4807    644.18055   -3946.6612    771.25208     27016.31   -31735.974     298.4934    418.21639   0.97744781       0.4825      -0.1158      0.02895 
+  970000   -3309.7241    674.52304   -3984.2471    764.02012    26982.587   -31733.252    312.55318     107.1229   0.97910435        0.485      -0.1164       0.0291 
+  975000   -3323.4987    596.74911   -3920.2478    744.81998    27068.783   -31735.688    276.51514    49.722799   0.97359868       0.4875       -0.117      0.02925 
+  980000   -3349.9244     623.1606    -3973.085    747.65155    27009.993   -31732.282    288.75341     -308.881    0.9770491         0.49      -0.1176       0.0294 
+  985000   -3227.7008    663.57088   -3891.2717    709.81576     27132.91   -31736.602    307.47829   -22.614867    0.9827038       0.4925      -0.1182      0.02955 
+  990000   -3341.8308    657.30627   -3999.1371    808.04888    26927.675    -31736.64    304.57546    816.53662   0.97793033        0.495      -0.1188       0.0297 
+  995000   -3311.8937     658.1405   -3970.0342    732.99277    27026.944   -31732.777    304.96201    -418.0723   0.98619028       0.4975      -0.1194      0.02985 
+ 1000000   -3265.4614    625.60333   -3891.0647    725.72699    27117.735   -31736.629    289.88529   -117.40806   0.97126718          0.5        -0.12         0.03 
+ 1005000    -3268.974    637.82269   -3906.7967    712.67551    27112.852   -31735.534    295.54737    -319.3237   0.97539349       0.5025      -0.1206      0.03015 
+ 1010000   -3288.8749    654.14567   -3943.0205    739.72145    27053.138   -31737.232    303.11094   -32.317404   0.99399309        0.505      -0.1212       0.0303 
+ 1015000   -3366.3921    639.68295   -4006.0751    783.87571     26943.91   -31735.785    296.40935    212.01233    0.9775803       0.5075      -0.1218      0.03045 
+ 1020000   -3281.9093    675.95892   -3957.8682    792.63405     26982.68   -31734.634    313.21852    1389.1008    1.0010073         0.51      -0.1224       0.0306 
+ 1025000   -3367.7623    642.20596   -4009.9683    758.51141    26966.591    -31736.45    297.57844    -93.44919     1.000309       0.5125       -0.123      0.03075 
+ 1030000   -3321.2726    648.98759   -3970.2602    748.91839    27015.514   -31736.076    300.72084   -43.391981   0.98955451        0.515      -0.1236       0.0309 
+ 1035000   -3311.9977    639.34747   -3951.3451    743.13301    27041.775   -31737.729     296.2539    336.49262    1.0059325       0.5175      -0.1242      0.03105 
+ 1040000   -3318.6038     648.2727   -3966.8765    719.30476    27047.586   -31734.776    300.38958   -126.69764    1.0156034         0.52      -0.1248       0.0312 
+ 1045000    -3306.026    661.92121   -3967.9472    702.42768    27066.648   -31739.948    306.71388   -939.17494   0.98751627       0.5225      -0.1254      0.03135 
+ 1050000   -3310.1757    675.25772   -3985.4334    780.58955    26970.116   -31738.705    312.89361    1184.9967    1.0138936        0.525       -0.126       0.0315 
+ 1055000   -3269.1588    636.96756   -3906.1264    716.38832    27111.397   -31736.714    295.15113    238.69175    1.0064012       0.5275      -0.1266      0.03165 
+ 1060000   -3343.9861    634.26978   -3978.2558    784.49765    26972.332   -31737.383    293.90106    851.32075    0.9975875         0.53      -0.1272       0.0318 
+ 1065000   -3336.9138     656.7198   -3993.6336    727.95065    27011.383    -31736.09     304.3037   -582.38258   0.99121764       0.5325      -0.1278      0.03195 
+ 1070000   -3370.7375    603.51331   -3974.2508    731.39711     27027.53   -31735.436    279.64946   -605.69851   0.98408269        0.535      -0.1284       0.0321 
+ 1075000   -3380.8372    604.87274   -3985.7099    767.35024    26979.935   -31735.492    280.27938    201.20544   0.98379751       0.5375       -0.129      0.03225 
+ 1080000   -3317.8057    651.49022   -3969.2959    777.10228    26986.358   -31734.934    301.88048    205.91209   0.97095708         0.54      -0.1296       0.0324 
+ 1085000   -3366.1452    632.63554   -3998.7807    793.53215    26938.623   -31734.664     293.1438    451.34766   0.97476338       0.5425      -0.1302      0.03255 
+ 1090000   -3295.5216    679.65923   -3975.1808     735.9747    27021.879   -31735.711    314.93313    -148.7063   0.98318381        0.545      -0.1308       0.0327 
+ 1095000   -3316.1681    661.81821   -3977.9863    748.72749    27006.383   -31736.005    306.66615    -282.0429   0.99223732       0.5475      -0.1314      0.03285 
+ 1100000   -3272.7222    656.69147   -3929.4137    770.59433    27036.175   -31737.408    304.29058    625.44872   0.97453904         0.55       -0.132        0.033 
+ 1105000   -3270.2534    637.47261    -3907.726    749.41964    27073.532   -31733.694    295.38515    396.20223   0.98012951       0.5525      -0.1326      0.03315 
+ 1110000   -3298.1673    656.63678   -3954.8041    731.01363    27044.531   -31732.989    304.26524   -14.341144   0.98241483        0.555      -0.1332       0.0333 
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+ 1120000   -3336.2079     649.1594   -3985.3673    698.29701    27049.719   -31735.493    300.80045   -1480.7846   0.96885944         0.56      -0.1344       0.0336 
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+ 1495000   -3253.7583    673.35694   -3927.1152    702.20333    27104.267   -31734.956    312.01285   -258.75504   0.99761571       0.7475      -0.1794      0.04485 
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+ 1510000   -3297.0303    638.57826   -3935.6086    752.42782    27047.816   -31737.818    295.89748    393.99183    0.9790116        0.755      -0.1812       0.0453 
+ 1515000   -3331.7198    654.22176   -3985.9416    784.83743    26964.464   -31737.177    303.14619    1008.1739    1.0014686       0.7575      -0.1818      0.04545 
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+ 1530000   -3262.4433    651.35492   -3913.7982    752.35829    27066.466   -31734.426    301.81778    707.01467   0.98679728        0.765      -0.1836       0.0459 
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+ 1545000   -3390.8206     627.3039   -4018.1245    774.86095    26939.969   -31734.684    290.67329    28.564843   0.98612112       0.7725      -0.1854      0.04635 
+ 1550000   -3290.8539    644.06407   -3934.9179    794.35106    27004.534   -31736.511    298.43943    1138.5426   0.97923789        0.775       -0.186       0.0465 
+ 1555000   -3314.6235    656.30394   -3970.9274    725.95449    27031.063    -31734.26    304.11101   -522.74463   0.98757231       0.7775      -0.1866      0.04665 
+ 1560000   -3348.4727    647.37982   -3995.8526    752.01885    26985.413   -31737.772    299.97585   -675.57461   0.96085139         0.78      -0.1872       0.0468 
+ 1565000   -3368.2949    667.06116   -4035.3561    790.24768    26909.901    -31739.61    309.09557    272.03468   0.98329116       0.7825      -0.1878      0.04695 
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+ 1580000   -3320.2653     648.6179   -3968.8832    751.83606    27014.567   -31738.316    300.54954    112.93867   0.98106335         0.79      -0.1896       0.0474 
+ 1585000   -3348.3799     623.4693   -3971.8492    780.89962    26978.683   -31736.336    288.89645    198.22597   0.97410432       0.7925      -0.1902      0.04755 
+ 1590000   -3274.0179    664.97781   -3938.9957    743.12264    27049.949   -31734.725    308.13022    -149.0667    0.9665298        0.795      -0.1908       0.0477 
+ 1595000   -3223.9489     628.3249   -3852.2738    699.62234    27181.274   -31736.807    291.14638   -205.53009   0.96460847       0.7975      -0.1914      0.04785 
+ 1600000   -3301.6514    643.69587   -3945.3473     768.5055    27023.232   -31739.965    298.26882    803.28885    0.9902691          0.8       -0.192        0.048 
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+ 1610000   -3290.1032    665.01988   -3955.1231    736.02699    27046.172   -31738.477    308.14971    33.796683   0.98154372        0.805      -0.1932       0.0483 
+ 1615000   -3293.4066    645.09892   -3938.5055    748.81674    27043.129   -31734.875    298.91895    179.08584   0.97559262       0.8075      -0.1938      0.04845 
+ 1620000   -3286.6996     699.9527   -3986.6523    755.18177    26990.669   -31735.947     324.3365   -424.78507   0.96328116         0.81      -0.1944       0.0486 
+ 1625000   -3359.4441     625.7752   -3985.2193    762.89599    26986.401   -31737.759    289.96493   -106.50856   0.97608975       0.8125       -0.195      0.04875 
+ 1630000   -3356.4827     620.3765   -3976.8592    752.04319    27008.833   -31739.838    287.46334    68.079862    0.9851356        0.815      -0.1956       0.0489 
+ 1635000   -3311.9095    625.18537   -3937.0948    740.08264    27052.358   -31735.068    289.69162    195.45285   0.98578062       0.8175      -0.1962      0.04905 
+ 1640000   -3282.2577    633.58191   -3915.8396    706.57523      27107.6   -31733.057    293.58232   -559.59294   0.97877977         0.82      -0.1968       0.0492 
+ 1645000    -3282.711     656.7138   -3939.4248    741.57401     27053.58   -31736.179    304.30093   -59.692487   0.97422366       0.8225      -0.1974      0.04935 
+ 1650000   -3310.8621    642.03596    -3952.898    762.28147    27017.909   -31734.631    297.49967     671.6923   0.99038515        0.825       -0.198       0.0495 
+ 1655000   -3263.6876    670.83498   -3934.5226    702.31573    27098.073   -31738.575    310.84425    -946.7917   0.97916207       0.8275      -0.1986      0.04965 
+ 1660000   -3285.1857    678.41086   -3963.5966    757.92725    27011.819   -31735.683    314.35468    384.23549   0.98644252         0.83      -0.1992       0.0498 
+ 1665000   -3252.9457    694.14474   -3947.0905    712.30879    27076.129   -31737.086    321.64527   -646.87417   0.96762975       0.8325      -0.1998      0.04995 
+ 1670000    -3305.871    619.27179   -3925.1428    737.61963    27073.074   -31737.532    286.95145    60.456806   0.98147319        0.835      -0.2004       0.0501 
+ 1675000   -3319.7118    643.14189   -3962.8537    733.15066    27034.087   -31733.898    298.01212   -335.68221   0.97040794       0.8375       -0.201      0.05025 
+ 1680000   -3282.2367    648.60366   -3930.8403    697.80758    27106.979   -31737.678    300.54294   -821.93638   0.97624892         0.84      -0.2016       0.0504 
+ 1685000   -3349.7097    610.17553   -3959.8852     714.2204    27061.577   -31739.049    282.73653   -608.03338   0.97715725       0.8425      -0.2022      0.05055 
+ 1690000   -3276.8907    654.19286   -3931.0836    753.31199    27051.143   -31737.814     303.1328    470.52169    1.0040827        0.845      -0.2028       0.0507 
+ 1695000   -3356.5028     624.6713   -3981.1741     721.8757    27033.813   -31738.204    289.45342   -594.09001   0.98851274       0.8475      -0.2034      0.05085 
+ 1700000   -3323.8154    626.79844   -3950.6138    744.24997    27041.346   -31738.556    290.43907    24.956241   0.98825494         0.85       -0.204        0.051 
+ 1705000   -3242.9786     679.9754    -3922.954    654.28813    27159.104    -31738.27    315.07963   -1251.9879   0.99005714       0.8525      -0.2046      0.05115 
+ 1710000    -3311.427    658.82294     -3970.25    721.93221    27043.021   -31738.466    305.27824   -621.60252   0.99919856        0.855      -0.2052       0.0513 
+ 1715000   -3321.1662    654.12092   -3975.2871     748.1525    27013.147   -31738.133    303.09946    199.42662   0.98584932       0.8575      -0.2058      0.05145 
+ 1720000   -3252.9739    630.37518   -3883.3491    764.34959    27086.819   -31735.934    292.09642    590.47908   0.96914932         0.86      -0.2064       0.0516 
+ 1725000   -3355.7913    629.38324   -3985.1745    773.89334    26977.905   -31738.013    291.63679    424.70863   0.98894849       0.8625       -0.207      0.05175 
+ 1730000   -3265.7677    679.33001   -3945.0977    741.70993    27044.967   -31735.714    314.78058   -156.32001   0.96682119        0.865      -0.2076       0.0519 
+ 1735000   -3329.3178    631.04003   -3960.3579    728.61842    27044.399   -31735.951    292.40449   -617.28914    0.9779626       0.8675      -0.2082      0.05205 
+ 1740000   -3276.4172    652.18346   -3928.6006    711.76567    27095.339    -31737.13    302.20171   -608.64098   0.97577767         0.87      -0.2088       0.0522 
+ 1745000   -3367.0629    619.23699   -3986.2999    714.70504    27034.572   -31738.184    286.93533    -881.7967   0.98850571       0.8725      -0.2094      0.05235 
+ 1750000   -3350.0569    625.65732   -3975.7142    730.88885    27025.633   -31734.804    289.91031   -297.14279    0.9893824        0.875        -0.21       0.0525 
+ 1755000    -3338.301    633.65415   -3971.9552    775.28876    26985.334   -31736.591    293.61579     412.3181   0.98557765       0.8775      -0.2106      0.05265 
+ 1760000   -3251.9064    667.70039   -3919.6068    795.48855    27019.487   -31738.029    309.39177    1649.3602   0.99301618         0.88      -0.2112       0.0528 
+ 1765000   -3297.0745    627.67022   -3924.7447    770.52235    27039.901    -31737.82    290.84303    857.08221    1.0083534       0.8825      -0.2118      0.05295 
+ 1770000   -3271.0779    654.10045   -3925.1783    728.58424    27081.992   -31739.013    303.08998   -88.428469   0.98111355        0.885      -0.2124       0.0531 
+ 1775000    -3346.407    605.46892   -3951.8759    742.13304    27039.004   -31735.678    280.55563    343.16771   0.99968234       0.8875       -0.213      0.05325 
+ 1780000   -3290.5326    661.67685   -3952.2094    760.33686    27023.324   -31738.767    306.60065    402.19944   0.99400686         0.89      -0.2136       0.0534 
+ 1785000   -3366.1206    638.40054   -4004.5211    751.36335    26975.592   -31735.746    295.81513   -269.13878   0.97165913       0.8925      -0.2142      0.05355 
+ 1790000   -3258.3055    622.65513   -3880.9606    676.40276    27176.903   -31736.935    288.51919   -830.57704   0.98709996        0.895      -0.2148       0.0537 
+ 1795000   -3312.0411    642.61352   -3954.6546    750.65851    27027.881   -31736.946    297.76729    340.63468   0.99666772       0.8975      -0.2154      0.05385 
+ 1800000   -3340.1029    629.50175   -3969.6047    755.54335    27008.136   -31736.646     291.6917   -362.32152   0.97026562          0.9       -0.216        0.054 
+ 1805000   -3239.5085    671.40118   -3910.9097    721.78691    27097.089   -31733.431     311.1066    110.04563   0.96382704       0.9025      -0.2166      0.05415 
+ 1810000   -3266.7865    684.65149   -3951.4379    757.10372     27027.29   -31737.399    317.24639    729.96782    1.0049447        0.905      -0.2172       0.0543 
+ 1815000     -3333.81    654.59809   -3988.4081    796.79491    26953.479    -31739.86    303.32057    730.60501   0.97490606       0.9075      -0.2178      0.05445 
+ 1820000   -3340.6271    615.49021   -3956.1173    771.71374    27012.552   -31741.723    285.19919    565.28134   0.98472964         0.91      -0.2184       0.0546 
+ 1825000   -3298.7504    643.65917   -3942.4095    724.49708    27069.231   -31738.213    298.25181   -298.62774   0.96726328       0.9125       -0.219      0.05475 
+ 1830000   -3290.9971    666.44583    -3957.443    668.19041    27111.858   -31739.915    308.81045   -1725.0885   0.97076205        0.915      -0.2196       0.0549 
+ 1835000   -3254.7179    677.57424   -3932.2922    726.00793     27078.89   -31740.472    313.96701   -300.48129   0.97472843       0.9175      -0.2202      0.05505 
+ 1840000   -3259.1244    703.38585   -3962.5102    754.37475    27017.218   -31737.576    325.92731    396.08403   0.99224318         0.92      -0.2208       0.0552 
+ 1845000   -3262.1107    624.81539   -3886.9261      719.208    27127.288   -31736.726    289.52019    205.96515   0.98538694       0.9225      -0.2214      0.05535 
+ 1850000   -3341.4941    642.35109   -3983.8452    753.00292    27001.459   -31740.126    297.64569   -115.99892   0.97327886        0.925       -0.222       0.0555 
+ 1855000   -3319.9831    602.04025   -3922.0234     742.3858    27073.567   -31741.193    278.96689   -7.4449495   0.98220359       0.9275      -0.2226      0.05565 
+ 1860000   -3306.9705    679.97559   -3986.9461     826.7132    26917.659   -31735.844    315.07972    995.54048   0.97137783         0.93      -0.2232       0.0558 
+ 1865000   -3293.9564    665.98336   -3959.9398    748.22311    27023.987   -31737.053    308.59616    726.98864    1.0142172       0.9325      -0.2238      0.05595 
+ 1870000    -3237.963    655.69966   -3893.6627    726.58511    27111.384   -31737.594      303.831   -21.727181   0.97281044        0.935      -0.2244       0.0561 
+ 1875000   -3374.6595    619.66759   -3994.3271    726.44658    27013.079   -31737.214    287.13485   -276.33824    1.0045608       0.9375       -0.225      0.05625 
+ 1880000   -3277.6826     660.5116   -3938.1942    744.90816    27048.289   -31732.964    306.06071    208.07192   0.98192071         0.94      -0.2256       0.0564 
+ 1885000   -3303.7764    641.96127   -3945.7377    700.82697      27086.5   -31737.254    297.46506    -705.0392   0.99500598       0.9425      -0.2262      0.05655 
+ 1890000   -3359.8447    609.89199   -3969.7367    700.20487    27066.841   -31738.549    282.60514   -713.02909     1.000895        0.945      -0.2268       0.0567 
+ 1895000     -3312.62    622.92578   -3935.5457    770.82145     27029.24   -31739.059     288.6446    1173.4526    1.0063156       0.9475      -0.2274      0.05685 
+ 1900000   -3308.4458    669.47072   -3977.9165    760.07479    26994.212   -31736.251    310.21209   -36.382368   0.97889335         0.95       -0.228        0.057 
+ 1905000    -3370.217    651.08853   -4021.3056    729.87681    26986.245   -31740.306    301.69435   -892.25427   0.98214988       0.9525      -0.2286      0.05715 
+ 1910000   -3297.6045    614.14852    -3911.753    725.77044    27099.174    -31739.96    284.57749   -123.36078   0.97752647        0.955      -0.2292       0.0573 
+ 1915000   -3292.1458    626.31854   -3918.4644     710.0067     27105.45   -31738.665     290.2167   -156.06234   0.98706768       0.9575      -0.2298      0.05745 
+ 1920000   -3258.6317    683.05625    -3941.688    733.15963     27058.48   -31737.899    316.50721   -331.27328      0.96792         0.96      -0.2304       0.0576 
+ 1925000   -3308.3003    643.25078   -3951.5511    734.71807    27042.131   -31733.678    298.06258   -899.10835   0.95191489       0.9625       -0.231      0.05775 
+ 1930000    -3275.685     662.2037   -3937.8887    716.74146    27078.527   -31736.562    306.84478   -54.012541    1.0043314        0.965      -0.2316       0.0579 
+ 1935000   -3287.9716    633.56371   -3921.5353    746.44129     27064.22   -31736.176    293.57389    1037.5548    1.0147673       0.9675      -0.2322      0.05805 
+ 1940000   -3250.1051    685.34381   -3935.4489    774.55817     27023.81   -31739.014    317.56719     1418.383    1.0125818         0.97      -0.2328       0.0582 
+ 1945000   -3270.0763    642.65027   -3912.7266    697.73057    27121.723   -31738.163    297.78432   -479.20715   0.98729311       0.9725      -0.2334      0.05835 
+ 1950000   -3334.5536    631.76366   -3966.3173    699.41626    27068.476   -31736.481     292.7398   -957.14355   0.97960776        0.975       -0.234       0.0585 
+ 1955000   -3276.8103    652.29988   -3929.1102    737.65435     27070.22   -31738.521    302.25565    262.50358    1.0038568       0.9775      -0.2346      0.05865 
+ 1960000   -3332.6922    636.66505   -3969.3573    705.90837    27055.869   -31736.072    295.01095     -833.658   0.97874229         0.98      -0.2352       0.0588 
+ 1965000   -3341.1449    667.15503   -4008.2999    810.06486    26919.746   -31741.042    309.13907    1144.3005   0.99581793       0.9825      -0.2358      0.05895 
+ 1970000   -3271.8283    655.42621   -3927.2545    789.31365    27019.023   -31737.916     303.7043    1151.1363   0.99225241        0.985      -0.2364       0.0591 
+ 1975000   -3300.0112    644.65396   -3944.6652    745.21042    27048.054   -31739.819    298.71277    136.49822   0.97832039       0.9875       -0.237      0.05925 
+ 1980000   -3335.2376    663.40445    -3998.642     758.8957    26979.416    -31739.34    307.40117    58.763635    0.9885575         0.99      -0.2376       0.0594 
+ 1985000    -3325.927     630.5991   -3956.5261    756.54904    27023.943   -31738.779    292.20018    85.287803   0.98050884       0.9925      -0.2382      0.05955 
+ 1990000   -3321.7443    646.44654   -3968.1909    721.63898    27049.911    -31741.98    299.54339   -748.66083   0.97438047        0.995      -0.2388       0.0597 
+ 1995000   -3330.3216    635.32254   -3965.6441    757.24268    27013.893   -31738.755    294.38888    174.06377   0.99429928       0.9975      -0.2394      0.05985 
+ 2000000   -3288.8004    648.87481   -3937.6752    759.37954    27037.886   -31738.632    300.66858    576.95398    0.9825578            1        -0.24         0.06 
+Loop time of 14303.5 on 12 procs for 2000000 steps with 1085 atoms
+
+Performance: 12.081 ns/day, 1.987 hours/ns, 139.826 timesteps/s
+97.0% CPU use with 12 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 8597.9     | 9509.6     | 10454      | 480.9 | 66.48
+Bond    | 1.7877     | 2.2559     | 2.8669     |  19.7 |  0.02
+Kspace  | 2141.2     | 3082       | 3987.1     | 842.0 | 21.55
+Neigh   | 203.37     | 203.86     | 204.5      |   2.2 |  1.43
+Comm    | 563.03     | 621.88     | 649.79     | 120.5 |  4.35
+Output  | 0.087605   | 0.088635   | 0.095602   |   0.7 |  0.00
+Modify  | 621.62     | 690.96     | 836.21     | 314.9 |  4.83
+Other   |            | 192.8      |            |       |  1.35
+
+Nlocal:        90.4167 ave          96 max          82 min
+Histogram: 1 0 1 1 1 1 2 2 1 2
+Nghost:        3917.17 ave        3994 max        3861 min
+Histogram: 3 0 3 0 1 1 1 2 0 1
+Neighs:       0.833333 ave           4 max           0 min
+Histogram: 8 0 1 0 0 1 0 1 0 1
+
+Total # of neighbors = 10
+Ave neighs/atom = 0.0092165899
+Ave special neighs/atom = 2.0092166
+Neighbor list builds = 80894
+Dangerous builds = 0
+
+# write_restart restart.*.lmp
+write_data data.*.lmp
+System init for write_data ...
+PPPM initialization ...
+  extracting TIP4P info from pair style
+  using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339)
+  G vector (1/distance) = 0.2855962
+  grid = 15 15 15
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.014616839
+  estimated relative force accuracy = 4.4018178e-05
+  using double precision FFTW3
+  3d grid and FFT values/proc = 2352 450
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12.25
+  ghost atom cutoff = 12.25
+  binsize = 6.125, bins = 4 4 4
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair lj/cut/coul/long, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (2) pair lj/cut/tip4p/long/soft, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (3) neighbor class addition, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Total wall time: 4:09:32
diff --git a/examples/USER/fep/CH4hyd/fep01/log.lammps b/examples/USER/fep/CH4hyd/fep01/log.lammps
deleted file mode 100644
index c147d1aaad..0000000000
--- a/examples/USER/fep/CH4hyd/fep01/log.lammps
+++ /dev/null
@@ -1,2736 +0,0 @@
-LAMMPS (21 Jan 2015)
-WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:89)
-  using 1 OpenMP thread(s) per MPI task
-# created by fftool
-
-print "Methane in TIP4P water"
-Methane in TIP4P water
-
-units real
-boundary p p p
-
-atom_style full
-bond_style harmonic
-angle_style harmonic
-special_bonds lj/coul 0.0 0.0 0.5
-
-read_data data.lmp
-  orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438)
-  2 by 2 by 3 MPI processor grid
-  reading atoms ...
-  1085 atoms
-  scanning bonds ...
-  1 = max bonds/atom
-  scanning angles ...
-  6 = max angles/atom
-  reading bonds ...
-  724 bonds
-  reading angles ...
-  366 angles
-  4 = max # of 1-2 neighbors
-  3 = max # of 1-3 neighbors
-  3 = max # of 1-4 neighbors
-  4 = max # of special neighbors
-
-pair_style hybrid   lj/cut/coul/long 10.0 10.0   lj/cut/tip4p/long/soft 3 4 2 2 0.125 1 0.5 10.0 10.0 10.0
-pair_modify tail no
-kspace_style pppm/tip4p 1.0e-4
-
-pair_coeff    1    1  lj/cut/coul/long    0.0660   3.5000  # C4H C4H
-pair_coeff    1    2  lj/cut/coul/long    0.0445   2.9580  # C4H H
-pair_coeff    2    2  lj/cut/coul/long    0.0300   2.5000  # H H
-pair_coeff    3    3  lj/cut/tip4p/long/soft   0.1628   3.1644  1.0  # Ow Ow
-pair_coeff    3    4  lj/cut/tip4p/long/soft   0.0000   1.0000  1.0  # Ow Hw
-pair_coeff    4    4  lj/cut/tip4p/long/soft   0.0000   1.0000  1.0  # Hw Hw
-
-pair_coeff    1    3  lj/cut/tip4p/long/soft   0.1036   3.3279  0.0  # C4H Ow
-pair_coeff    1    4  lj/cut/tip4p/long/soft   0.0000   1.0000  0.0  # C4H Hw
-pair_coeff    2    3  lj/cut/tip4p/long/soft   0.0699   2.8126  0.0  # H Ow
-pair_coeff    2    4  lj/cut/tip4p/long/soft   0.0000   1.0000  0.0  # H Hw
-
-variable TK equal 300.0
-variable PBAR equal 1.0
-
-fix SHAKE all shake 0.0001 20 0 b 2 a 2
-  0 = # of size 2 clusters
-  0 = # of size 3 clusters
-  0 = # of size 4 clusters
-  360 = # of frozen angles
-
-neighbor 2.0 bin
-
-timestep 1.0
-
-velocity all create ${TK} 12345
-velocity all create 300 12345
-
-thermo_style multi
-thermo 5000
-
-fix TPSTAT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 1000
-fix TPSTAT all npt temp 300 ${TK} 100 iso ${PBAR} ${PBAR} 1000
-fix TPSTAT all npt temp 300 300 100 iso ${PBAR} ${PBAR} 1000
-fix TPSTAT all npt temp 300 300 100 iso 1 ${PBAR} 1000
-fix TPSTAT all npt temp 300 300 100 iso 1 1 1000
-
-set type 1*2 charge 0.0
-  5 settings made for charge
-
-run 100000
-PPPM initialization ...
-  extracting TIP4P info from pair style
-  G vector (1/distance) = 0.270215
-  grid = 15 15 15
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.0258696
-  estimated relative force accuracy = 7.79055e-05
-  using double precision FFTs
-  3d grid and FFT values/proc = 2352 450
-Memory usage per processor = 8.39864 Mbytes
----------------- Step        0 ----- CPU =      0.0000 (sec) ----------------
-TotEng   =       548.4916 KinEng   =       647.4319 Temp     =       300.0000 
-PotEng   =       -98.9403 E_bond   =         0.0000 E_angle  =         0.1685 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =      -203.1677 
-E_coul   =     29916.9431 E_long   =    -29812.8842 Press    =        44.8021 
-Volume   =     19438.0383 
----------------- Step     5000 ----- CPU =     23.9871 (sec) ----------------
-TotEng   =     -3290.3501 KinEng   =       612.7706 Temp     =       283.9390 
-PotEng   =     -3903.1207 E_bond   =         0.2189 E_angle  =         0.2470 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       742.4361 
-E_coul   =     25365.3442 E_long   =    -30011.3669 Press    =       485.0147 
-Volume   =     10958.1320 
----------------- Step    10000 ----- CPU =     50.7852 (sec) ----------------
-TotEng   =     -3243.5372 KinEng   =       676.8468 Temp     =       313.6300 
-PotEng   =     -3920.3840 E_bond   =         0.2481 E_angle  =         0.3021 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       660.8012 
-E_coul   =     25431.0864 E_long   =    -30012.8217 Press    =      -927.9626 
-Volume   =     10732.0013 
----------------- Step    15000 ----- CPU =     76.6819 (sec) ----------------
-TotEng   =     -3324.2510 KinEng   =       660.1496 Temp     =       305.8930 
-PotEng   =     -3984.4006 E_bond   =         0.1790 E_angle  =         0.2939 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       724.6521 
-E_coul   =     25303.9384 E_long   =    -30013.4640 Press    =      -711.5562 
-Volume   =     10954.0528 
----------------- Step    20000 ----- CPU =    102.7243 (sec) ----------------
-TotEng   =     -3287.4759 KinEng   =       648.5495 Temp     =       300.5179 
-PotEng   =     -3936.0255 E_bond   =         0.1179 E_angle  =         0.3104 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       675.7464 
-E_coul   =     25399.3589 E_long   =    -30011.5591 Press    =     -1476.7580 
-Volume   =     11293.7648 
----------------- Step    25000 ----- CPU =    128.5974 (sec) ----------------
-TotEng   =     -3303.9959 KinEng   =       657.6510 Temp     =       304.7352 
-PotEng   =     -3961.6470 E_bond   =         0.0202 E_angle  =         0.3219 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       733.5916 
-E_coul   =     25315.5935 E_long   =    -30011.1742 Press    =        59.4330 
-Volume   =     10749.8527 
----------------- Step    30000 ----- CPU =    154.1803 (sec) ----------------
-TotEng   =     -3194.8924 KinEng   =       663.9921 Temp     =       307.6734 
-PotEng   =     -3858.8845 E_bond   =         0.1794 E_angle  =         0.3991 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       681.7484 
-E_coul   =     25470.4931 E_long   =    -30011.7045 Press    =      -977.0234 
-Volume   =     11371.8606 
----------------- Step    35000 ----- CPU =    179.7608 (sec) ----------------
-TotEng   =     -3352.7090 KinEng   =       615.4706 Temp     =       285.1901 
-PotEng   =     -3968.1796 E_bond   =         0.1992 E_angle  =         0.3972 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       765.0770 
-E_coul   =     25276.6548 E_long   =    -30010.5079 Press    =       320.6966 
-Volume   =     11068.5557 
----------------- Step    40000 ----- CPU =    205.5344 (sec) ----------------
-TotEng   =     -3238.7080 KinEng   =       690.5217 Temp     =       319.9664 
-PotEng   =     -3929.2297 E_bond   =         0.0915 E_angle  =         0.4338 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       707.4546 
-E_coul   =     25372.5454 E_long   =    -30009.7550 Press    =       -72.0930 
-Volume   =     10756.2352 
----------------- Step    45000 ----- CPU =    231.5745 (sec) ----------------
-TotEng   =     -3329.6519 KinEng   =       627.5715 Temp     =       290.7973 
-PotEng   =     -3957.2234 E_bond   =         0.0150 E_angle  =         0.3852 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       771.9645 
-E_coul   =     25280.8925 E_long   =    -30010.4806 Press    =       307.3856 
-Volume   =     11015.6302 
----------------- Step    50000 ----- CPU =    257.1791 (sec) ----------------
-TotEng   =     -3327.9892 KinEng   =       643.9611 Temp     =       298.3917 
-PotEng   =     -3971.9503 E_bond   =         0.0378 E_angle  =         0.2792 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       726.6470 
-E_coul   =     25313.8820 E_long   =    -30012.7963 Press    =      -837.1770 
-Volume   =     11089.2036 
----------------- Step    55000 ----- CPU =    283.0415 (sec) ----------------
-TotEng   =     -3250.8492 KinEng   =       667.0620 Temp     =       309.0960 
-PotEng   =     -3917.9112 E_bond   =         0.2651 E_angle  =         0.2779 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       703.9572 
-E_coul   =     25389.6487 E_long   =    -30012.0601 Press    =      -195.6295 
-Volume   =     10830.3797 
----------------- Step    60000 ----- CPU =    309.1425 (sec) ----------------
-TotEng   =     -3245.8402 KinEng   =       680.7117 Temp     =       315.4208 
-PotEng   =     -3926.5519 E_bond   =         0.2596 E_angle  =         0.3862 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       708.8773 
-E_coul   =     25375.0944 E_long   =    -30011.1694 Press    =        64.5767 
-Volume   =     10668.2354 
----------------- Step    65000 ----- CPU =    334.8076 (sec) ----------------
-TotEng   =     -3268.1699 KinEng   =       661.5739 Temp     =       306.5529 
-PotEng   =     -3929.7438 E_bond   =         0.0741 E_angle  =         0.1994 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       758.5521 
-E_coul   =     25323.8679 E_long   =    -30012.4373 Press    =       648.2379 
-Volume   =     10978.4679 
----------------- Step    70000 ----- CPU =    360.5145 (sec) ----------------
-TotEng   =     -3293.6486 KinEng   =       631.5787 Temp     =       292.6541 
-PotEng   =     -3925.2273 E_bond   =         0.1878 E_angle  =         0.2120 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       740.6162 
-E_coul   =     25346.2898 E_long   =    -30012.5330 Press    =       259.9685 
-Volume   =     10820.4855 
----------------- Step    75000 ----- CPU =    386.7498 (sec) ----------------
-TotEng   =     -3277.9462 KinEng   =       642.5270 Temp     =       297.7272 
-PotEng   =     -3920.4732 E_bond   =         0.1078 E_angle  =         0.1897 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       713.7662 
-E_coul   =     25376.0819 E_long   =    -30010.6189 Press    =      -294.8959 
-Volume   =     10963.1338 
----------------- Step    80000 ----- CPU =    412.7553 (sec) ----------------
-TotEng   =     -3254.2838 KinEng   =       647.0897 Temp     =       299.8414 
-PotEng   =     -3901.3735 E_bond   =         0.3845 E_angle  =         0.2299 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       715.7318 
-E_coul   =     25393.4312 E_long   =    -30011.1509 Press    =      -177.4958 
-Volume   =     10961.2929 
----------------- Step    85000 ----- CPU =    439.1146 (sec) ----------------
-TotEng   =     -3376.4884 KinEng   =       619.3461 Temp     =       286.9859 
-PotEng   =     -3995.8344 E_bond   =         0.1160 E_angle  =         0.2383 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       776.1877 
-E_coul   =     25238.3058 E_long   =    -30010.6823 Press    =       215.1233 
-Volume   =     10921.4150 
----------------- Step    90000 ----- CPU =    465.2434 (sec) ----------------
-TotEng   =     -3274.3612 KinEng   =       663.2205 Temp     =       307.3159 
-PotEng   =     -3937.5817 E_bond   =         0.0643 E_angle  =         0.3677 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       799.5255 
-E_coul   =     25274.0870 E_long   =    -30011.6263 Press    =      1126.7271 
-Volume   =     10936.2583 
----------------- Step    95000 ----- CPU =    490.9779 (sec) ----------------
-TotEng   =     -3316.2830 KinEng   =       647.3773 Temp     =       299.9747 
-PotEng   =     -3963.6603 E_bond   =         0.0782 E_angle  =         0.2415 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       691.9655 
-E_coul   =     25356.6643 E_long   =    -30012.6098 Press    =      -866.6858 
-Volume   =     10771.0504 
----------------- Step   100000 ----- CPU =    517.5276 (sec) ----------------
-TotEng   =     -3354.1269 KinEng   =       649.2122 Temp     =       300.8249 
-PotEng   =     -4003.3391 E_bond   =         0.2130 E_angle  =         0.4377 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       756.1083 
-E_coul   =     25253.3589 E_long   =    -30013.4570 Press    =      -173.1704 
-Volume   =     10926.2797 
-Loop time of 517.528 on 12 procs (12 MPI x 1 OpenMP) for 100000 steps with 1085 atoms
-
-Pair  time (%) = 343.481 (66.3695)
-Bond  time (%) = 0.0743989 (0.0143758)
-Kspce time (%) = 84.6912 (16.3646)
-Neigh time (%) = 6.99982 (1.35255)
-Comm  time (%) = 32.2373 (6.2291)
-Outpt time (%) = 0.00132602 (0.000256223)
-Other time (%) = 50.043 (9.66962)
-
-Nlocal:    90.4167 ave 99 max 82 min
-Histogram: 1 2 1 2 0 1 0 3 1 1
-Nghost:    3963 ave 4019 max 3876 min
-Histogram: 1 0 1 1 1 1 2 1 2 2
-Neighs:    34547.3 ave 39833 max 30346 min
-Histogram: 2 2 1 1 1 1 0 2 1 1
-
-Total # of neighbors = 414568
-Ave neighs/atom = 382.09
-Ave special neighs/atom = 2.00922
-Neighbor list builds = 4077
-Dangerous builds = 1
-reset_timestep 0
-
-variable lambda equal ramp(0.0,1.0)
-variable q1 equal -0.24*v_lambda
-variable q2 equal  0.06*v_lambda
-
-fix ADAPT all adapt/fep 100000   pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_lambda   atom charge 1 v_q1   atom charge 2 v_q2   after yes
-
-fix PRINT all print 100000 "adapt  lambda = ${lambda}  q1 = ${q1}  q2 = ${q2}"
-
-variable dlambda equal 0.05
-variable dq1 equal -0.24*v_dlambda
-variable dq2 equal  0.06*v_dlambda
-
-compute FEP all fep ${TK}   pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda   atom charge 1 v_dq1   atom charge 2 v_dq2
-compute FEP all fep 300   pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda   atom charge 1 v_dq1   atom charge 2 v_dq2
-
-fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fep01.lmp
-
-dump TRAJ all custom 20000 dump.lammpstrj id mol type element x y z ix iy iz
-dump_modify TRAJ element C H O H
-
-run 2000000
-PPPM initialization ...
-  extracting TIP4P info from pair style
-  G vector (1/distance) = 0.285792
-  grid = 15 15 15
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.0145065
-  estimated relative force accuracy = 4.3686e-05
-  using double precision FFTs
-  3d grid and FFT values/proc = 2352 450
-FEP settings ...
-  temperature = 300.000000
-  tail no
-  lj/cut/tip4p/long/soft lambda 1-2 3-4
-  1-1 charge
-  2-2 charge
-Memory usage per processor = 10.176 Mbytes
----------------- Step        0 ----- CPU =      0.0000 (sec) ----------------
-TotEng   =     -3354.1355 KinEng   =       649.2122 Temp     =       300.8249 
-PotEng   =     -4003.3477 E_bond   =         0.2130 E_angle  =         0.4377 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       756.1083 
-E_coul   =     26981.9184 E_long   =    -31742.0251 Press    =      -175.0626 
-Volume   =     10926.2797 
----------------- Step     5000 ----- CPU =     25.8796 (sec) ----------------
-TotEng   =     -3274.4027 KinEng   =       668.0055 Temp     =       309.5331 
-PotEng   =     -3942.4082 E_bond   =         0.2844 E_angle  =         0.3012 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       795.4877 
-E_coul   =     27004.3765 E_long   =    -31742.8580 Press    =      1618.7730 
-Volume   =     10775.6010 
----------------- Step    10000 ----- CPU =     52.3135 (sec) ----------------
-TotEng   =     -3240.8742 KinEng   =       672.2114 Temp     =       311.4820 
-PotEng   =     -3913.0856 E_bond   =         0.1548 E_angle  =         0.3503 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       675.3464 
-E_coul   =     27151.7319 E_long   =    -31740.6691 Press    =     -1264.0627 
-Volume   =     11085.2597 
----------------- Step    15000 ----- CPU =     78.6267 (sec) ----------------
-TotEng   =     -3269.0507 KinEng   =       661.2487 Temp     =       306.4023 
-PotEng   =     -3930.2994 E_bond   =         0.0474 E_angle  =         0.2318 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       700.1470 
-E_coul   =     27109.8761 E_long   =    -31740.6018 Press    =      -589.6198 
-Volume   =     10890.8828 
----------------- Step    20000 ----- CPU =    104.5750 (sec) ----------------
-TotEng   =     -3222.5717 KinEng   =       672.9085 Temp     =       311.8050 
-PotEng   =     -3895.4801 E_bond   =         0.3174 E_angle  =         0.1845 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       747.2911 
-E_coul   =     27094.2776 E_long   =    -31737.5508 Press    =       335.1715 
-Volume   =     10986.8165 
----------------- Step    25000 ----- CPU =    132.2223 (sec) ----------------
-TotEng   =     -3288.1060 KinEng   =       652.3942 Temp     =       302.2994 
-PotEng   =     -3940.5002 E_bond   =         0.2038 E_angle  =         0.2240 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       712.1389 
-E_coul   =     27086.3202 E_long   =    -31739.3871 Press    =      -435.9870 
-Volume   =     10964.6520 
----------------- Step    30000 ----- CPU =    159.9983 (sec) ----------------
-TotEng   =     -3241.7918 KinEng   =       698.7373 Temp     =       323.7733 
-PotEng   =     -3940.5291 E_bond   =         0.2844 E_angle  =         0.2886 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       692.3509 
-E_coul   =     27107.0925 E_long   =    -31740.5454 Press    =     -1013.2339 
-Volume   =     11097.4919 
----------------- Step    35000 ----- CPU =    187.1057 (sec) ----------------
-TotEng   =     -3296.7032 KinEng   =       666.7379 Temp     =       308.9458 
-PotEng   =     -3963.4411 E_bond   =         0.0248 E_angle  =         0.2104 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       717.4009 
-E_coul   =     27057.9453 E_long   =    -31739.0225 Press    =      -580.0299 
-Volume   =     10995.4736 
----------------- Step    40000 ----- CPU =    215.4848 (sec) ----------------
-TotEng   =     -3348.5316 KinEng   =       640.1439 Temp     =       296.6229 
-PotEng   =     -3988.6754 E_bond   =         0.0715 E_angle  =         0.2610 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       716.7186 
-E_coul   =     27033.1753 E_long   =    -31738.9018 Press    =      -845.9824 
-Volume   =     10946.6787 
----------------- Step    45000 ----- CPU =    243.3621 (sec) ----------------
-TotEng   =     -3297.8085 KinEng   =       642.0119 Temp     =       297.4885 
-PotEng   =     -3939.8204 E_bond   =         0.1883 E_angle  =         0.2044 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       726.8039 
-E_coul   =     27071.6818 E_long   =    -31738.6989 Press    =      -154.1167 
-Volume   =     10864.5016 
----------------- Step    50000 ----- CPU =    270.7664 (sec) ----------------
-TotEng   =     -3332.6602 KinEng   =       629.4811 Temp     =       291.6821 
-PotEng   =     -3962.1412 E_bond   =         0.1391 E_angle  =         0.2588 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       688.1374 
-E_coul   =     27086.4748 E_long   =    -31737.1513 Press    =      -778.4922 
-Volume   =     10744.6729 
----------------- Step    55000 ----- CPU =    297.9878 (sec) ----------------
-TotEng   =     -3252.8526 KinEng   =       679.1563 Temp     =       314.7001 
-PotEng   =     -3932.0089 E_bond   =         0.1489 E_angle  =         0.3303 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       715.3756 
-E_coul   =     27092.8194 E_long   =    -31740.6832 Press    =      -335.5218 
-Volume   =     10983.0605 
----------------- Step    60000 ----- CPU =    325.5748 (sec) ----------------
-TotEng   =     -3234.9298 KinEng   =       650.7508 Temp     =       301.5379 
-PotEng   =     -3885.6806 E_bond   =         0.0965 E_angle  =         0.2378 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       705.8633 
-E_coul   =     27147.7618 E_long   =    -31739.6400 Press    =      -840.0283 
-Volume   =     11225.5169 
----------------- Step    65000 ----- CPU =    353.0411 (sec) ----------------
-TotEng   =     -3311.7666 KinEng   =       635.5047 Temp     =       294.4733 
-PotEng   =     -3947.2712 E_bond   =         0.2729 E_angle  =         0.2357 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       703.7293 
-E_coul   =     27088.1233 E_long   =    -31739.6323 Press    =      -474.4893 
-Volume   =     10711.6775 
----------------- Step    70000 ----- CPU =    380.3604 (sec) ----------------
-TotEng   =     -3339.2783 KinEng   =       650.3108 Temp     =       301.3340 
-PotEng   =     -3989.5891 E_bond   =         0.1626 E_angle  =         0.1972 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       811.5463 
-E_coul   =     26939.3993 E_long   =    -31740.8945 Press    =      1023.0747 
-Volume   =     10968.1761 
----------------- Step    75000 ----- CPU =    408.1031 (sec) ----------------
-TotEng   =     -3298.9194 KinEng   =       633.4817 Temp     =       293.5359 
-PotEng   =     -3932.4011 E_bond   =         0.2073 E_angle  =         0.2929 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       789.5025 
-E_coul   =     27018.3269 E_long   =    -31740.7308 Press    =      1273.4652 
-Volume   =     10691.1454 
----------------- Step    80000 ----- CPU =    435.4996 (sec) ----------------
-TotEng   =     -3286.1381 KinEng   =       655.9883 Temp     =       303.9648 
-PotEng   =     -3942.1265 E_bond   =         0.0447 E_angle  =         0.2622 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       729.6523 
-E_coul   =     27067.5956 E_long   =    -31739.6814 Press    =       160.4889 
-Volume   =     10838.3147 
----------------- Step    85000 ----- CPU =    462.8201 (sec) ----------------
-TotEng   =     -3329.7933 KinEng   =       645.9873 Temp     =       299.3306 
-PotEng   =     -3975.7807 E_bond   =         0.0484 E_angle  =         0.3360 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       805.6665 
-E_coul   =     26959.5011 E_long   =    -31741.3327 Press    =       820.0367 
-Volume   =     10963.8154 
----------------- Step    90000 ----- CPU =    490.1739 (sec) ----------------
-TotEng   =     -3316.7842 KinEng   =       643.2612 Temp     =       298.0674 
-PotEng   =     -3960.0454 E_bond   =         0.1748 E_angle  =         0.4388 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       765.9728 
-E_coul   =     27012.9560 E_long   =    -31739.5877 Press    =       637.8442 
-Volume   =     10930.8451 
----------------- Step    95000 ----- CPU =    518.6857 (sec) ----------------
-TotEng   =     -3276.4085 KinEng   =       726.5019 Temp     =       336.6386 
-PotEng   =     -4002.9105 E_bond   =         0.2246 E_angle  =         0.2361 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       748.1381 
-E_coul   =     26989.7459 E_long   =    -31741.2551 Press    =       -60.5749 
-Volume   =     10950.1879 
-adapt  lambda = 0.05  q1 = -0.012  q2 = 0.003
----------------- Step   100000 ----- CPU =    546.3854 (sec) ----------------
-TotEng   =     -3232.0647 KinEng   =       674.6984 Temp     =       312.6345 
-PotEng   =     -3906.7631 E_bond   =         0.1183 E_angle  =         0.4053 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       709.1289 
-E_coul   =     27124.2335 E_long   =    -31740.6491 Press    =      -418.6039 
-Volume   =     11077.1292 
----------------- Step   105000 ----- CPU =    572.2697 (sec) ----------------
-TotEng   =     -3271.0465 KinEng   =       685.9773 Temp     =       317.8607 
-PotEng   =     -3957.0239 E_bond   =         0.1107 E_angle  =         0.2906 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       726.1334 
-E_coul   =     27058.7135 E_long   =    -31742.2720 Press    =       372.6259 
-Volume   =     10603.2133 
----------------- Step   110000 ----- CPU =    598.6223 (sec) ----------------
-TotEng   =     -3257.7451 KinEng   =       677.4050 Temp     =       313.8886 
-PotEng   =     -3935.1501 E_bond   =         0.1187 E_angle  =         0.4192 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       697.6469 
-E_coul   =     27107.1266 E_long   =    -31740.4615 Press    =     -1218.7222 
-Volume   =     11024.4653 
----------------- Step   115000 ----- CPU =    624.5268 (sec) ----------------
-TotEng   =     -3288.1356 KinEng   =       669.6165 Temp     =       310.2797 
-PotEng   =     -3957.7522 E_bond   =         0.2138 E_angle  =         0.4000 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       754.7579 
-E_coul   =     27028.1736 E_long   =    -31741.2975 Press    =       235.3398 
-Volume   =     11010.6784 
----------------- Step   120000 ----- CPU =    651.2378 (sec) ----------------
-TotEng   =     -3258.9732 KinEng   =       660.2068 Temp     =       305.9195 
-PotEng   =     -3919.1800 E_bond   =         0.1062 E_angle  =         0.3601 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       743.5112 
-E_coul   =     27074.3584 E_long   =    -31737.5159 Press    =       480.5022 
-Volume   =     10889.5093 
----------------- Step   125000 ----- CPU =    679.2538 (sec) ----------------
-TotEng   =     -3262.3583 KinEng   =       630.4687 Temp     =       292.1397 
-PotEng   =     -3892.8270 E_bond   =         0.0608 E_angle  =         0.3174 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       730.5858 
-E_coul   =     27117.0328 E_long   =    -31740.8239 Press    =       510.3724 
-Volume   =     10733.5975 
----------------- Step   130000 ----- CPU =    706.8704 (sec) ----------------
-TotEng   =     -3340.3648 KinEng   =       676.5854 Temp     =       313.5088 
-PotEng   =     -4016.9501 E_bond   =         0.1012 E_angle  =         0.4369 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       736.9238 
-E_coul   =     26984.2239 E_long   =    -31738.6359 Press    =      -208.1264 
-Volume   =     10713.1285 
----------------- Step   135000 ----- CPU =    734.3259 (sec) ----------------
-TotEng   =     -3278.1990 KinEng   =       658.0909 Temp     =       304.9391 
-PotEng   =     -3936.2899 E_bond   =         0.0994 E_angle  =         0.2636 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       739.9063 
-E_coul   =     27064.0632 E_long   =    -31740.6224 Press    =       355.0999 
-Volume   =     10827.9290 
----------------- Step   140000 ----- CPU =    762.4214 (sec) ----------------
-TotEng   =     -3327.5736 KinEng   =       614.6640 Temp     =       284.8163 
-PotEng   =     -3942.2376 E_bond   =         0.2048 E_angle  =         0.2663 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       725.5283 
-E_coul   =     27070.5603 E_long   =    -31738.7974 Press    =      -143.3064 
-Volume   =     10945.5970 
----------------- Step   145000 ----- CPU =    790.0760 (sec) ----------------
-TotEng   =     -3316.3154 KinEng   =       641.7423 Temp     =       297.3636 
-PotEng   =     -3958.0577 E_bond   =         0.1033 E_angle  =         0.2776 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       760.6203 
-E_coul   =     27022.1930 E_long   =    -31741.2518 Press    =       660.9285 
-Volume   =     10793.1705 
----------------- Step   150000 ----- CPU =    818.2938 (sec) ----------------
-TotEng   =     -3221.0827 KinEng   =       669.6278 Temp     =       310.2849 
-PotEng   =     -3890.7105 E_bond   =         0.1552 E_angle  =         0.3669 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       727.0006 
-E_coul   =     27120.4012 E_long   =    -31738.6344 Press    =       506.9948 
-Volume   =     10748.6804 
----------------- Step   155000 ----- CPU =    846.6573 (sec) ----------------
-TotEng   =     -3269.2863 KinEng   =       643.3179 Temp     =       298.0937 
-PotEng   =     -3912.6042 E_bond   =         0.0647 E_angle  =         0.2916 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       707.6693 
-E_coul   =     27120.2866 E_long   =    -31740.9163 Press    =      -521.4009 
-Volume   =     11035.0934 
----------------- Step   160000 ----- CPU =    874.4077 (sec) ----------------
-TotEng   =     -3350.5393 KinEng   =       619.7820 Temp     =       287.1879 
-PotEng   =     -3970.3213 E_bond   =         0.2014 E_angle  =         0.3665 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       791.1771 
-E_coul   =     26978.7248 E_long   =    -31740.7910 Press    =       810.1786 
-Volume   =     10914.7769 
----------------- Step   165000 ----- CPU =    902.2532 (sec) ----------------
-TotEng   =     -3291.1925 KinEng   =       646.3535 Temp     =       299.5003 
-PotEng   =     -3937.5459 E_bond   =         0.0992 E_angle  =         0.3285 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       724.4870 
-E_coul   =     27076.9629 E_long   =    -31739.4234 Press    =      -274.0108 
-Volume   =     11033.3167 
----------------- Step   170000 ----- CPU =    929.6395 (sec) ----------------
-TotEng   =     -3288.5245 KinEng   =       661.6218 Temp     =       306.5752 
-PotEng   =     -3950.1463 E_bond   =         0.1839 E_angle  =         0.2734 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       714.8217 
-E_coul   =     27073.8429 E_long   =    -31739.2683 Press    =      -738.2523 
-Volume   =     11062.8618 
----------------- Step   175000 ----- CPU =    956.9414 (sec) ----------------
-TotEng   =     -3259.9029 KinEng   =       650.7282 Temp     =       301.5274 
-PotEng   =     -3910.6310 E_bond   =         0.0261 E_angle  =         0.2969 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       704.0810 
-E_coul   =     27126.6395 E_long   =    -31741.6745 Press    =      -527.1596 
-Volume   =     10917.9530 
----------------- Step   180000 ----- CPU =    984.6290 (sec) ----------------
-TotEng   =     -3271.5032 KinEng   =       651.0992 Temp     =       301.6993 
-PotEng   =     -3922.6024 E_bond   =         0.0868 E_angle  =         0.4716 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       755.7380 
-E_coul   =     27059.0693 E_long   =    -31737.9680 Press    =       710.2359 
-Volume   =     10897.7368 
----------------- Step   185000 ----- CPU =   1012.2824 (sec) ----------------
-TotEng   =     -3291.5730 KinEng   =       657.0854 Temp     =       304.4731 
-PotEng   =     -3948.6583 E_bond   =         0.1198 E_angle  =         0.3491 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       753.9531 
-E_coul   =     27038.2201 E_long   =    -31741.3005 Press    =       316.7792 
-Volume   =     10924.0849 
----------------- Step   190000 ----- CPU =   1039.4069 (sec) ----------------
-TotEng   =     -3295.0438 KinEng   =       686.9260 Temp     =       318.3003 
-PotEng   =     -3981.9697 E_bond   =         0.0848 E_angle  =         0.4055 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       754.0901 
-E_coul   =     27005.7735 E_long   =    -31742.3237 Press    =       227.2155 
-Volume   =     10982.8467 
----------------- Step   195000 ----- CPU =   1067.1256 (sec) ----------------
-TotEng   =     -3358.0564 KinEng   =       657.4345 Temp     =       304.6349 
-PotEng   =     -4015.4909 E_bond   =         0.1803 E_angle  =         0.4141 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       782.4799 
-E_coul   =     26946.2251 E_long   =    -31744.7903 Press    =       470.8228 
-Volume   =     10725.2612 
-adapt  lambda = 0.1  q1 = -0.024  q2 = 0.006
----------------- Step   200000 ----- CPU =   1095.0304 (sec) ----------------
-TotEng   =     -3259.8078 KinEng   =       671.1486 Temp     =       310.9896 
-PotEng   =     -3930.9563 E_bond   =         0.1388 E_angle  =         0.2966 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       759.2348 
-E_coul   =     27050.5360 E_long   =    -31741.1626 Press    =       469.5988 
-Volume   =     10872.4819 
----------------- Step   205000 ----- CPU =   1121.6618 (sec) ----------------
-TotEng   =     -3243.1723 KinEng   =       638.3577 Temp     =       295.7953 
-PotEng   =     -3881.5300 E_bond   =         0.2700 E_angle  =         0.2726 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       740.6232 
-E_coul   =     27113.7001 E_long   =    -31736.3959 Press    =       794.9127 
-Volume   =     11008.1431 
----------------- Step   210000 ----- CPU =   1148.4574 (sec) ----------------
-TotEng   =     -3329.5946 KinEng   =       633.3521 Temp     =       293.4758 
-PotEng   =     -3962.9466 E_bond   =         0.0481 E_angle  =         0.3438 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       744.4640 
-E_coul   =     27032.2782 E_long   =    -31740.0807 Press    =         4.2988 
-Volume   =     10739.8364 
----------------- Step   215000 ----- CPU =   1174.7515 (sec) ----------------
-TotEng   =     -3337.1625 KinEng   =       607.2867 Temp     =       281.3979 
-PotEng   =     -3944.4492 E_bond   =         0.1903 E_angle  =         0.3128 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       737.8473 
-E_coul   =     27055.8530 E_long   =    -31738.6525 Press    =      -394.6548 
-Volume   =     10993.8313 
----------------- Step   220000 ----- CPU =   1201.1351 (sec) ----------------
-TotEng   =     -3209.5853 KinEng   =       682.3633 Temp     =       316.1861 
-PotEng   =     -3891.9486 E_bond   =         0.2832 E_angle  =         0.3205 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       723.9607 
-E_coul   =     27123.2097 E_long   =    -31739.7228 Press    =       -22.2628 
-Volume   =     11102.3507 
----------------- Step   225000 ----- CPU =   1228.8082 (sec) ----------------
-TotEng   =     -3322.7594 KinEng   =       625.1802 Temp     =       289.6892 
-PotEng   =     -3947.9396 E_bond   =         0.1025 E_angle  =         0.2564 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       709.5009 
-E_coul   =     27082.2636 E_long   =    -31740.0630 Press    =      -765.9517 
-Volume   =     10884.0273 
----------------- Step   230000 ----- CPU =   1257.1685 (sec) ----------------
-TotEng   =     -3322.9409 KinEng   =       639.7420 Temp     =       296.4367 
-PotEng   =     -3962.6829 E_bond   =         0.0452 E_angle  =         0.2021 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       745.1518 
-E_coul   =     27032.2382 E_long   =    -31740.3202 Press    =       163.1334 
-Volume   =     10798.7402 
----------------- Step   235000 ----- CPU =   1284.5631 (sec) ----------------
-TotEng   =     -3321.0249 KinEng   =       625.8561 Temp     =       290.0024 
-PotEng   =     -3946.8810 E_bond   =         0.1427 E_angle  =         0.3780 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       808.2083 
-E_coul   =     26984.0555 E_long   =    -31739.6656 Press    =      1818.7719 
-Volume   =     10666.8589 
----------------- Step   240000 ----- CPU =   1312.1212 (sec) ----------------
-TotEng   =     -3265.7813 KinEng   =       668.0412 Temp     =       309.5497 
-PotEng   =     -3933.8225 E_bond   =         0.0348 E_angle  =         0.2148 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       698.0224 
-E_coul   =     27107.0247 E_long   =    -31739.1192 Press    =      -848.6245 
-Volume   =     11094.4949 
----------------- Step   245000 ----- CPU =   1339.3454 (sec) ----------------
-TotEng   =     -3282.6345 KinEng   =       670.7078 Temp     =       310.7853 
-PotEng   =     -3953.3423 E_bond   =         0.1940 E_angle  =         0.2369 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       742.1046 
-E_coul   =     27044.8698 E_long   =    -31740.7475 Press    =      -317.3824 
-Volume   =     11326.6787 
----------------- Step   250000 ----- CPU =   1366.4926 (sec) ----------------
-TotEng   =     -3316.1093 KinEng   =       657.5416 Temp     =       304.6845 
-PotEng   =     -3973.6509 E_bond   =         0.2556 E_angle  =         0.3935 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       797.7909 
-E_coul   =     26968.5269 E_long   =    -31740.6179 Press    =       802.2799 
-Volume   =     10957.9765 
----------------- Step   255000 ----- CPU =   1394.3281 (sec) ----------------
-TotEng   =     -3281.7676 KinEng   =       650.1381 Temp     =       301.2540 
-PotEng   =     -3931.9057 E_bond   =         0.0493 E_angle  =         0.3249 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       721.8295 
-E_coul   =     27083.0156 E_long   =    -31737.1250 Press    =      -214.8820 
-Volume   =     10835.9841 
----------------- Step   260000 ----- CPU =   1422.7313 (sec) ----------------
-TotEng   =     -3365.1211 KinEng   =       645.3931 Temp     =       299.0552 
-PotEng   =     -4010.5142 E_bond   =         0.1040 E_angle  =         0.2522 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       774.4379 
-E_coul   =     26956.4772 E_long   =    -31741.7854 Press    =       480.1212 
-Volume   =     10793.0260 
----------------- Step   265000 ----- CPU =   1450.2150 (sec) ----------------
-TotEng   =     -3309.8989 KinEng   =       642.7390 Temp     =       297.8254 
-PotEng   =     -3952.6379 E_bond   =         0.0508 E_angle  =         0.3651 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       767.9661 
-E_coul   =     27019.8943 E_long   =    -31740.9143 Press    =       528.2783 
-Volume   =     10919.3245 
----------------- Step   270000 ----- CPU =   1478.0029 (sec) ----------------
-TotEng   =     -3319.9717 KinEng   =       642.9644 Temp     =       297.9299 
-PotEng   =     -3962.9361 E_bond   =         0.1407 E_angle  =         0.3790 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       721.5787 
-E_coul   =     27057.7499 E_long   =    -31742.7843 Press    =      -273.3351 
-Volume   =     10706.3206 
----------------- Step   275000 ----- CPU =   1505.4406 (sec) ----------------
-TotEng   =     -3285.7709 KinEng   =       643.6188 Temp     =       298.2331 
-PotEng   =     -3929.3897 E_bond   =         0.1521 E_angle  =         0.1905 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       722.9129 
-E_coul   =     27085.2585 E_long   =    -31737.9037 Press    =      -384.4737 
-Volume   =     11115.2541 
----------------- Step   280000 ----- CPU =   1533.9537 (sec) ----------------
-TotEng   =     -3320.9437 KinEng   =       630.9156 Temp     =       292.3468 
-PotEng   =     -3951.8593 E_bond   =         0.1274 E_angle  =         0.2147 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       714.8672 
-E_coul   =     27074.7043 E_long   =    -31741.7729 Press    =      -586.5015 
-Volume   =     10992.3849 
----------------- Step   285000 ----- CPU =   1562.1209 (sec) ----------------
-TotEng   =     -3350.4514 KinEng   =       628.4556 Temp     =       291.2069 
-PotEng   =     -3978.9070 E_bond   =         0.2041 E_angle  =         0.3220 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       740.3939 
-E_coul   =     27020.0731 E_long   =    -31739.9001 Press    =      -184.4614 
-Volume   =     10849.9147 
----------------- Step   290000 ----- CPU =   1589.5863 (sec) ----------------
-TotEng   =     -3324.7675 KinEng   =       641.7161 Temp     =       297.3515 
-PotEng   =     -3966.4837 E_bond   =         0.1008 E_angle  =         0.4234 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       711.6110 
-E_coul   =     27063.5042 E_long   =    -31742.1230 Press    =      -592.8497 
-Volume   =     10842.4372 
----------------- Step   295000 ----- CPU =   1616.9611 (sec) ----------------
-TotEng   =     -3343.6718 KinEng   =       636.2258 Temp     =       294.8074 
-PotEng   =     -3979.8976 E_bond   =         0.0771 E_angle  =         0.2271 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       735.3694 
-E_coul   =     27024.4263 E_long   =    -31739.9975 Press    =      -406.2132 
-Volume   =     10974.6736 
-adapt  lambda = 0.15  q1 = -0.036  q2 = 0.009
----------------- Step   300000 ----- CPU =   1644.7993 (sec) ----------------
-TotEng   =     -3346.4172 KinEng   =       604.2284 Temp     =       279.9808 
-PotEng   =     -3950.6455 E_bond   =         0.2265 E_angle  =         0.3702 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       711.0266 
-E_coul   =     27078.2249 E_long   =    -31740.4938 Press    =      -857.7605 
-Volume   =     11117.5459 
----------------- Step   305000 ----- CPU =   1670.3319 (sec) ----------------
-TotEng   =     -3306.6144 KinEng   =       683.8854 Temp     =       316.8914 
-PotEng   =     -3990.4999 E_bond   =         0.1650 E_angle  =         0.2876 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       741.7151 
-E_coul   =     27007.9072 E_long   =    -31740.5747 Press    =      -288.3131 
-Volume   =     11011.4628 
----------------- Step   310000 ----- CPU =   1696.5861 (sec) ----------------
-TotEng   =     -3355.0605 KinEng   =       629.8822 Temp     =       291.8680 
-PotEng   =     -3984.9427 E_bond   =         0.1801 E_angle  =         0.2669 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       736.7797 
-E_coul   =     27016.5981 E_long   =    -31738.7675 Press    =      -108.3070 
-Volume   =     10730.8784 
----------------- Step   315000 ----- CPU =   1722.8702 (sec) ----------------
-TotEng   =     -3300.4546 KinEng   =       659.2538 Temp     =       305.4779 
-PotEng   =     -3959.7085 E_bond   =         0.0132 E_angle  =         0.4336 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       768.1981 
-E_coul   =     27011.9363 E_long   =    -31740.2896 Press    =       489.3681 
-Volume   =     10894.1738 
----------------- Step   320000 ----- CPU =   1748.8421 (sec) ----------------
-TotEng   =     -3316.2796 KinEng   =       628.9496 Temp     =       291.4358 
-PotEng   =     -3945.2292 E_bond   =         0.1337 E_angle  =         0.4875 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       768.1000 
-E_coul   =     27025.0086 E_long   =    -31738.9590 Press    =       322.6977 
-Volume   =     10943.4271 
----------------- Step   325000 ----- CPU =   1776.4532 (sec) ----------------
-TotEng   =     -3262.5305 KinEng   =       657.8219 Temp     =       304.8144 
-PotEng   =     -3920.3523 E_bond   =         0.2952 E_angle  =         0.2663 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       751.5582 
-E_coul   =     27066.1767 E_long   =    -31738.6487 Press    =        96.2963 
-Volume   =     11196.8959 
----------------- Step   330000 ----- CPU =   1804.1878 (sec) ----------------
-TotEng   =     -3278.8694 KinEng   =       677.5818 Temp     =       313.9705 
-PotEng   =     -3956.4512 E_bond   =         0.1589 E_angle  =         0.3316 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       784.0507 
-E_coul   =     26997.7398 E_long   =    -31738.7321 Press    =       911.1279 
-Volume   =     10908.3457 
----------------- Step   335000 ----- CPU =   1831.6942 (sec) ----------------
-TotEng   =     -3314.3444 KinEng   =       628.2781 Temp     =       291.1247 
-PotEng   =     -3942.6225 E_bond   =         0.0631 E_angle  =         0.3994 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       742.4207 
-E_coul   =     27057.9059 E_long   =    -31743.4117 Press    =      -263.2359 
-Volume   =     11042.8887 
----------------- Step   340000 ----- CPU =   1859.4347 (sec) ----------------
-TotEng   =     -3341.2686 KinEng   =       626.1831 Temp     =       290.1539 
-PotEng   =     -3967.4516 E_bond   =         0.2483 E_angle  =         0.3132 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       746.9000 
-E_coul   =     27024.4735 E_long   =    -31739.3868 Press    =      -116.5567 
-Volume   =     10915.3251 
----------------- Step   345000 ----- CPU =   1887.4571 (sec) ----------------
-TotEng   =     -3271.3385 KinEng   =       654.9594 Temp     =       303.4880 
-PotEng   =     -3926.2978 E_bond   =         0.0212 E_angle  =         0.3413 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       671.1695 
-E_coul   =     27142.3697 E_long   =    -31740.1995 Press    =     -1354.9880 
-Volume   =     10996.1150 
----------------- Step   350000 ----- CPU =   1915.1782 (sec) ----------------
-TotEng   =     -3278.0230 KinEng   =       656.2163 Temp     =       304.0704 
-PotEng   =     -3934.2393 E_bond   =         0.1576 E_angle  =         0.2989 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       683.2106 
-E_coul   =     27123.7947 E_long   =    -31741.7012 Press    =     -1002.0608 
-Volume   =     10937.1323 
----------------- Step   355000 ----- CPU =   1942.7485 (sec) ----------------
-TotEng   =     -3237.8586 KinEng   =       630.3777 Temp     =       292.0976 
-PotEng   =     -3868.2363 E_bond   =         0.1303 E_angle  =         0.3001 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       731.7532 
-E_coul   =     27137.4075 E_long   =    -31737.8274 Press    =       367.0159 
-Volume   =     10894.7368 
----------------- Step   360000 ----- CPU =   1970.3011 (sec) ----------------
-TotEng   =     -3334.2474 KinEng   =       642.3372 Temp     =       297.6392 
-PotEng   =     -3976.5846 E_bond   =         0.1377 E_angle  =         0.2443 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       781.2302 
-E_coul   =     26982.4262 E_long   =    -31740.6230 Press    =       305.1597 
-Volume   =     11145.9167 
----------------- Step   365000 ----- CPU =   1997.8004 (sec) ----------------
-TotEng   =     -3351.4525 KinEng   =       657.7541 Temp     =       304.7830 
-PotEng   =     -4009.2066 E_bond   =         0.0455 E_angle  =         0.3368 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       723.9291 
-E_coul   =     27006.9191 E_long   =    -31740.4371 Press    =     -1085.0977 
-Volume   =     11048.7430 
----------------- Step   370000 ----- CPU =   2025.5534 (sec) ----------------
-TotEng   =     -3331.1216 KinEng   =       606.4029 Temp     =       280.9884 
-PotEng   =     -3937.5245 E_bond   =         0.1426 E_angle  =         0.2678 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       791.7706 
-E_coul   =     27011.4547 E_long   =    -31741.1601 Press    =      1325.2749 
-Volume   =     10813.7254 
----------------- Step   375000 ----- CPU =   2053.2879 (sec) ----------------
-TotEng   =     -3277.9347 KinEng   =       653.2190 Temp     =       302.6815 
-PotEng   =     -3931.1536 E_bond   =         0.0342 E_angle  =         0.3047 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       767.8455 
-E_coul   =     27039.9496 E_long   =    -31739.2876 Press    =       588.5470 
-Volume   =     10941.7866 
----------------- Step   380000 ----- CPU =   2080.4584 (sec) ----------------
-TotEng   =     -3358.8214 KinEng   =       651.4027 Temp     =       301.8399 
-PotEng   =     -4010.2241 E_bond   =         0.0427 E_angle  =         0.2368 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       790.8547 
-E_coul   =     26938.6302 E_long   =    -31739.9885 Press    =       418.6011 
-Volume   =     10855.7961 
----------------- Step   385000 ----- CPU =   2108.1752 (sec) ----------------
-TotEng   =     -3320.1212 KinEng   =       658.0814 Temp     =       304.9346 
-PotEng   =     -3978.2025 E_bond   =         0.2184 E_angle  =         0.2858 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       793.9894 
-E_coul   =     26969.5538 E_long   =    -31742.2499 Press    =      1419.7230 
-Volume   =     10605.2445 
----------------- Step   390000 ----- CPU =   2135.9904 (sec) ----------------
-TotEng   =     -3294.3937 KinEng   =       640.0008 Temp     =       296.5566 
-PotEng   =     -3934.3946 E_bond   =         0.0548 E_angle  =         0.3586 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       725.7041 
-E_coul   =     27080.7725 E_long   =    -31741.2845 Press    =      -130.3175 
-Volume   =     10901.2631 
----------------- Step   395000 ----- CPU =   2163.7560 (sec) ----------------
-TotEng   =     -3300.9249 KinEng   =       664.7617 Temp     =       308.0301 
-PotEng   =     -3965.6866 E_bond   =         0.0624 E_angle  =         0.3417 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       782.5935 
-E_coul   =     26990.6611 E_long   =    -31739.3452 Press    =       298.1054 
-Volume   =     11121.3347 
-adapt  lambda = 0.2  q1 = -0.048  q2 = 0.012
----------------- Step   400000 ----- CPU =   2191.2959 (sec) ----------------
-TotEng   =     -3246.1250 KinEng   =       682.1667 Temp     =       316.0950 
-PotEng   =     -3928.2917 E_bond   =         0.2894 E_angle  =         0.3549 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       750.2351 
-E_coul   =     27060.3829 E_long   =    -31739.5540 Press    =       311.1713 
-Volume   =     10882.8690 
----------------- Step   405000 ----- CPU =   2217.3101 (sec) ----------------
-TotEng   =     -3255.6859 KinEng   =       651.3060 Temp     =       301.7951 
-PotEng   =     -3906.9919 E_bond   =         0.1652 E_angle  =         0.3982 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       781.4023 
-E_coul   =     27050.8639 E_long   =    -31739.8215 Press    =       958.5765 
-Volume   =     11039.6630 
----------------- Step   410000 ----- CPU =   2244.0237 (sec) ----------------
-TotEng   =     -3333.4300 KinEng   =       625.7145 Temp     =       289.9368 
-PotEng   =     -3959.1445 E_bond   =         0.1042 E_angle  =         0.2586 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       704.2227 
-E_coul   =     27076.7567 E_long   =    -31740.4868 Press    =      -531.7564 
-Volume   =     10773.4398 
----------------- Step   415000 ----- CPU =   2269.8853 (sec) ----------------
-TotEng   =     -3337.8094 KinEng   =       643.4172 Temp     =       298.1397 
-PotEng   =     -3981.2267 E_bond   =         0.1246 E_angle  =         0.3721 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       696.6386 
-E_coul   =     27063.9476 E_long   =    -31742.3095 Press    =     -1122.7095 
-Volume   =     10947.8136 
----------------- Step   420000 ----- CPU =   2295.9183 (sec) ----------------
-TotEng   =     -3298.8651 KinEng   =       644.2710 Temp     =       298.5353 
-PotEng   =     -3943.1361 E_bond   =         0.2269 E_angle  =         0.2278 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       705.7575 
-E_coul   =     27091.8826 E_long   =    -31741.2309 Press    =      -359.5946 
-Volume   =     10775.3738 
----------------- Step   425000 ----- CPU =   2324.3818 (sec) ----------------
-TotEng   =     -3310.7214 KinEng   =       647.3880 Temp     =       299.9796 
-PotEng   =     -3958.1094 E_bond   =         0.1677 E_angle  =         0.2602 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       761.4366 
-E_coul   =     27020.6692 E_long   =    -31740.6431 Press    =       105.4930 
-Volume   =     11047.6084 
----------------- Step   430000 ----- CPU =   2351.8194 (sec) ----------------
-TotEng   =     -3241.6630 KinEng   =       704.5363 Temp     =       326.4604 
-PotEng   =     -3946.1993 E_bond   =         0.1414 E_angle  =         0.2102 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       811.3649 
-E_coul   =     26983.1837 E_long   =    -31741.0997 Press    =      1637.3387 
-Volume   =     10800.2837 
----------------- Step   435000 ----- CPU =   2378.9488 (sec) ----------------
-TotEng   =     -3285.1563 KinEng   =       657.9236 Temp     =       304.8615 
-PotEng   =     -3943.0799 E_bond   =         0.2125 E_angle  =         0.4217 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       771.3600 
-E_coul   =     27025.2515 E_long   =    -31740.3256 Press    =       577.8952 
-Volume   =     11098.7038 
----------------- Step   440000 ----- CPU =   2406.9335 (sec) ----------------
-TotEng   =     -3275.9913 KinEng   =       679.4551 Temp     =       314.8386 
-PotEng   =     -3955.4464 E_bond   =         0.0930 E_angle  =         0.2239 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       729.1163 
-E_coul   =     27056.7793 E_long   =    -31741.6589 Press    =       149.4224 
-Volume   =     10861.7130 
----------------- Step   445000 ----- CPU =   2434.2375 (sec) ----------------
-TotEng   =     -3256.1227 KinEng   =       678.4560 Temp     =       314.3756 
-PotEng   =     -3934.5787 E_bond   =         0.2014 E_angle  =         0.2712 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       729.6289 
-E_coul   =     27077.1505 E_long   =    -31741.8306 Press    =      -205.1733 
-Volume   =     11052.3050 
----------------- Step   450000 ----- CPU =   2461.9852 (sec) ----------------
-TotEng   =     -3316.2516 KinEng   =       669.9983 Temp     =       310.4565 
-PotEng   =     -3986.2499 E_bond   =         0.1355 E_angle  =         0.3383 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       819.6083 
-E_coul   =     26935.5900 E_long   =    -31741.9220 Press    =       836.9027 
-Volume   =     11220.3642 
----------------- Step   455000 ----- CPU =   2489.5171 (sec) ----------------
-TotEng   =     -3275.4053 KinEng   =       652.4070 Temp     =       302.3053 
-PotEng   =     -3927.8123 E_bond   =         0.0731 E_angle  =         0.2444 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       734.8453 
-E_coul   =     27076.3145 E_long   =    -31739.2897 Press    =      -279.5371 
-Volume   =     11147.9552 
----------------- Step   460000 ----- CPU =   2517.6559 (sec) ----------------
-TotEng   =     -3254.0011 KinEng   =       652.2493 Temp     =       302.2322 
-PotEng   =     -3906.2504 E_bond   =         0.1548 E_angle  =         0.2420 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       719.1096 
-E_coul   =     27117.5314 E_long   =    -31743.2883 Press    =       233.5202 
-Volume   =     10753.5280 
----------------- Step   465000 ----- CPU =   2545.5587 (sec) ----------------
-TotEng   =     -3333.8684 KinEng   =       624.0063 Temp     =       289.1453 
-PotEng   =     -3957.8747 E_bond   =         0.2285 E_angle  =         0.2550 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       782.4699 
-E_coul   =     26998.6818 E_long   =    -31739.5099 Press    =       359.1056 
-Volume   =     11095.6582 
----------------- Step   470000 ----- CPU =   2572.7026 (sec) ----------------
-TotEng   =     -3282.2662 KinEng   =       652.9442 Temp     =       302.5542 
-PotEng   =     -3935.2104 E_bond   =         0.0489 E_angle  =         0.2830 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       749.8804 
-E_coul   =     27055.1197 E_long   =    -31740.5425 Press    =       -66.0841 
-Volume   =     11088.5194 
----------------- Step   475000 ----- CPU =   2600.1579 (sec) ----------------
-TotEng   =     -3343.5231 KinEng   =       625.3249 Temp     =       289.7563 
-PotEng   =     -3968.8480 E_bond   =         0.2169 E_angle  =         0.2911 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       775.1363 
-E_coul   =     26999.9287 E_long   =    -31744.4211 Press    =        22.6295 
-Volume   =     11207.3212 
----------------- Step   480000 ----- CPU =   2627.5454 (sec) ----------------
-TotEng   =     -3305.3895 KinEng   =       634.2649 Temp     =       293.8988 
-PotEng   =     -3939.6544 E_bond   =         0.0955 E_angle  =         0.2574 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       712.4612 
-E_coul   =     27086.7731 E_long   =    -31739.2416 Press    =      -704.7357 
-Volume   =     11033.8691 
----------------- Step   485000 ----- CPU =   2655.1161 (sec) ----------------
-TotEng   =     -3337.4157 KinEng   =       614.3891 Temp     =       284.6890 
-PotEng   =     -3951.8048 E_bond   =         0.1262 E_angle  =         0.3185 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       728.7951 
-E_coul   =     27061.1080 E_long   =    -31742.1526 Press    =      -281.0841 
-Volume   =     10937.7972 
----------------- Step   490000 ----- CPU =   2682.5950 (sec) ----------------
-TotEng   =     -3276.3264 KinEng   =       653.6708 Temp     =       302.8909 
-PotEng   =     -3929.9972 E_bond   =         0.1814 E_angle  =         0.2409 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       715.3011 
-E_coul   =     27097.3704 E_long   =    -31743.0911 Press    =         8.9357 
-Volume   =     10696.6893 
----------------- Step   495000 ----- CPU =   2710.7163 (sec) ----------------
-TotEng   =     -3303.2274 KinEng   =       630.9277 Temp     =       292.3525 
-PotEng   =     -3934.1551 E_bond   =         0.0088 E_angle  =         0.3092 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       789.4176 
-E_coul   =     27014.5896 E_long   =    -31738.4803 Press    =      1432.1546 
-Volume   =     10624.1053 
-adapt  lambda = 0.25  q1 = -0.06  q2 = 0.015
----------------- Step   500000 ----- CPU =   2738.4637 (sec) ----------------
-TotEng   =     -3302.3359 KinEng   =       609.8652 Temp     =       282.5927 
-PotEng   =     -3912.2011 E_bond   =         0.0834 E_angle  =         0.3288 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       730.9077 
-E_coul   =     27097.6372 E_long   =    -31741.1582 Press    =       185.0150 
-Volume   =     10840.8965 
----------------- Step   505000 ----- CPU =   2764.6093 (sec) ----------------
-TotEng   =     -3326.5196 KinEng   =       643.4213 Temp     =       298.1416 
-PotEng   =     -3969.9409 E_bond   =         0.2049 E_angle  =         0.3368 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       758.2512 
-E_coul   =     27011.6575 E_long   =    -31740.3912 Press    =        80.7566 
-Volume   =     10914.4811 
----------------- Step   510000 ----- CPU =   2790.7864 (sec) ----------------
-TotEng   =     -3354.9712 KinEng   =       639.5902 Temp     =       296.3664 
-PotEng   =     -3994.5614 E_bond   =         0.0503 E_angle  =         0.4010 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       776.6296 
-E_coul   =     26968.4079 E_long   =    -31740.0503 Press    =       435.6683 
-Volume   =     10808.9745 
----------------- Step   515000 ----- CPU =   2816.8553 (sec) ----------------
-TotEng   =     -3263.8527 KinEng   =       649.2647 Temp     =       300.8492 
-PotEng   =     -3913.1174 E_bond   =         0.0633 E_angle  =         0.2439 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       778.8767 
-E_coul   =     27047.3888 E_long   =    -31739.6902 Press    =      1071.9563 
-Volume   =     10914.7399 
----------------- Step   520000 ----- CPU =   2843.2386 (sec) ----------------
-TotEng   =     -3281.3676 KinEng   =       672.9184 Temp     =       311.8096 
-PotEng   =     -3954.2860 E_bond   =         0.1588 E_angle  =         0.3336 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       726.3171 
-E_coul   =     27058.4381 E_long   =    -31739.5335 Press    =      -214.7297 
-Volume   =     11024.5882 
----------------- Step   525000 ----- CPU =   2870.9277 (sec) ----------------
-TotEng   =     -3287.2352 KinEng   =       644.9934 Temp     =       298.8700 
-PotEng   =     -3932.2286 E_bond   =         0.1283 E_angle  =         0.3941 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       700.0770 
-E_coul   =     27105.8617 E_long   =    -31738.6898 Press    =      -579.9692 
-Volume   =     10889.7399 
----------------- Step   530000 ----- CPU =   2898.5573 (sec) ----------------
-TotEng   =     -3270.9396 KinEng   =       666.6610 Temp     =       308.9102 
-PotEng   =     -3937.6006 E_bond   =         0.2370 E_angle  =         0.2332 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       765.1296 
-E_coul   =     27037.3319 E_long   =    -31740.5323 Press    =       495.5979 
-Volume   =     10892.2231 
----------------- Step   535000 ----- CPU =   2927.1317 (sec) ----------------
-TotEng   =     -3315.5879 KinEng   =       656.1728 Temp     =       304.0503 
-PotEng   =     -3971.7607 E_bond   =         0.1777 E_angle  =         0.4401 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       721.0986 
-E_coul   =     27045.5709 E_long   =    -31739.0480 Press    =      -802.2437 
-Volume   =     11052.0047 
----------------- Step   540000 ----- CPU =   2955.6263 (sec) ----------------
-TotEng   =     -3285.2735 KinEng   =       654.6985 Temp     =       303.3671 
-PotEng   =     -3939.9720 E_bond   =         0.0363 E_angle  =         0.6274 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       688.2023 
-E_coul   =     27112.0685 E_long   =    -31740.9065 Press    =     -1042.6971 
-Volume   =     10902.6024 
----------------- Step   545000 ----- CPU =   2983.1584 (sec) ----------------
-TotEng   =     -3226.8514 KinEng   =       662.4631 Temp     =       306.9650 
-PotEng   =     -3889.3145 E_bond   =         0.1335 E_angle  =         0.7144 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       722.0018 
-E_coul   =     27126.5782 E_long   =    -31738.7425 Press    =       -11.3808 
-Volume   =     11088.2367 
----------------- Step   550000 ----- CPU =   3010.5992 (sec) ----------------
-TotEng   =     -3318.9163 KinEng   =       613.4377 Temp     =       284.2481 
-PotEng   =     -3932.3540 E_bond   =         0.1241 E_angle  =         0.6778 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       745.2214 
-E_coul   =     27061.0445 E_long   =    -31739.4217 Press    =      -516.8423 
-Volume   =     11330.3045 
----------------- Step   555000 ----- CPU =   3038.2964 (sec) ----------------
-TotEng   =     -3268.6288 KinEng   =       664.6707 Temp     =       307.9879 
-PotEng   =     -3933.2995 E_bond   =         0.2800 E_angle  =         0.5748 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       759.4703 
-E_coul   =     27047.9630 E_long   =    -31741.5877 Press    =       416.2797 
-Volume   =     11023.0175 
----------------- Step   560000 ----- CPU =   3066.2183 (sec) ----------------
-TotEng   =     -3322.1510 KinEng   =       649.2623 Temp     =       300.8481 
-PotEng   =     -3971.4133 E_bond   =         0.1055 E_angle  =         0.5719 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       757.8851 
-E_coul   =     27011.9532 E_long   =    -31741.9291 Press    =       696.5729 
-Volume   =     10674.5410 
----------------- Step   565000 ----- CPU =   3093.7509 (sec) ----------------
-TotEng   =     -3260.4692 KinEng   =       669.7718 Temp     =       310.3516 
-PotEng   =     -3930.2410 E_bond   =         0.2476 E_angle  =         0.4893 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       734.4816 
-E_coul   =     27074.4565 E_long   =    -31739.9160 Press    =      -342.8962 
-Volume   =     11160.7384 
----------------- Step   570000 ----- CPU =   3121.4719 (sec) ----------------
-TotEng   =     -3328.0966 KinEng   =       639.1945 Temp     =       296.1830 
-PotEng   =     -3967.2911 E_bond   =         0.1370 E_angle  =         0.4432 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       758.2929 
-E_coul   =     27012.8753 E_long   =    -31739.0395 Press    =      -118.8868 
-Volume   =     11152.7056 
----------------- Step   575000 ----- CPU =   3148.8808 (sec) ----------------
-TotEng   =     -3276.7382 KinEng   =       632.8817 Temp     =       293.2579 
-PotEng   =     -3909.6199 E_bond   =         0.2013 E_angle  =         0.3199 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       761.9597 
-E_coul   =     27070.6658 E_long   =    -31742.7666 Press    =       383.8920 
-Volume   =     11162.5240 
----------------- Step   580000 ----- CPU =   3176.3430 (sec) ----------------
-TotEng   =     -3298.3062 KinEng   =       639.3281 Temp     =       296.2449 
-PotEng   =     -3937.6343 E_bond   =         0.0149 E_angle  =         0.5053 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       739.5029 
-E_coul   =     27061.6851 E_long   =    -31739.3426 Press    =       119.3006 
-Volume   =     10786.3082 
----------------- Step   585000 ----- CPU =   3203.8312 (sec) ----------------
-TotEng   =     -3294.9602 KinEng   =       657.8008 Temp     =       304.8046 
-PotEng   =     -3952.7610 E_bond   =         0.2194 E_angle  =         0.5621 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       808.3759 
-E_coul   =     26979.9607 E_long   =    -31741.8790 Press    =      1078.1189 
-Volume   =     11071.4995 
----------------- Step   590000 ----- CPU =   3232.5519 (sec) ----------------
-TotEng   =     -3248.3663 KinEng   =       670.6099 Temp     =       310.7399 
-PotEng   =     -3918.9762 E_bond   =         0.1866 E_angle  =         0.3838 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       769.3495 
-E_coul   =     27051.1548 E_long   =    -31740.0510 Press    =       608.4704 
-Volume   =     11055.4618 
----------------- Step   595000 ----- CPU =   3259.8525 (sec) ----------------
-TotEng   =     -3312.2211 KinEng   =       638.5778 Temp     =       295.8973 
-PotEng   =     -3950.7989 E_bond   =         0.1505 E_angle  =         0.4945 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       762.8674 
-E_coul   =     27026.6521 E_long   =    -31740.9634 Press    =       424.9132 
-Volume   =     10887.2204 
-adapt  lambda = 0.3  q1 = -0.072  q2 = 0.018
----------------- Step   600000 ----- CPU =   3287.3168 (sec) ----------------
-TotEng   =     -3249.2395 KinEng   =       671.9952 Temp     =       311.3819 
-PotEng   =     -3921.2347 E_bond   =         0.2067 E_angle  =         0.4756 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       714.3756 
-E_coul   =     27105.0127 E_long   =    -31741.3052 Press    =      -349.0570 
-Volume   =     11001.2197 
----------------- Step   605000 ----- CPU =   3313.3523 (sec) ----------------
-TotEng   =     -3280.2940 KinEng   =       642.6364 Temp     =       297.7779 
-PotEng   =     -3922.9305 E_bond   =         0.1436 E_angle  =         0.4887 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       735.8387 
-E_coul   =     27077.4987 E_long   =    -31736.9001 Press    =       -24.7097 
-Volume   =     10910.2300 
----------------- Step   610000 ----- CPU =   3339.1703 (sec) ----------------
-TotEng   =     -3266.0644 KinEng   =       656.4646 Temp     =       304.1854 
-PotEng   =     -3922.5290 E_bond   =         0.2835 E_angle  =         0.4045 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       739.4689 
-E_coul   =     27074.4154 E_long   =    -31737.1013 Press    =       225.8581 
-Volume   =     10922.5989 
----------------- Step   615000 ----- CPU =   3365.2575 (sec) ----------------
-TotEng   =     -3340.4583 KinEng   =       630.4675 Temp     =       292.1392 
-PotEng   =     -3970.9258 E_bond   =         0.2939 E_angle  =         0.4401 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       767.1185 
-E_coul   =     27004.0540 E_long   =    -31742.8323 Press    =       314.6023 
-Volume   =     10792.2928 
----------------- Step   620000 ----- CPU =   3391.2371 (sec) ----------------
-TotEng   =     -3348.3308 KinEng   =       637.5839 Temp     =       295.4367 
-PotEng   =     -3985.9147 E_bond   =         0.1452 E_angle  =         0.3740 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       718.1669 
-E_coul   =     27038.4069 E_long   =    -31743.0076 Press    =      -165.5137 
-Volume   =     10706.4732 
----------------- Step   625000 ----- CPU =   3418.5753 (sec) ----------------
-TotEng   =     -3247.7287 KinEng   =       655.3651 Temp     =       303.6760 
-PotEng   =     -3903.0938 E_bond   =         0.1469 E_angle  =         0.2210 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       757.1698 
-E_coul   =     27079.8314 E_long   =    -31740.4630 Press    =       580.8358 
-Volume   =     11034.1533 
----------------- Step   630000 ----- CPU =   3446.3443 (sec) ----------------
-TotEng   =     -3293.9487 KinEng   =       672.4288 Temp     =       311.5828 
-PotEng   =     -3966.3775 E_bond   =         0.4280 E_angle  =         0.3646 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       684.1671 
-E_coul   =     27089.7904 E_long   =    -31741.1277 Press    =     -1091.5064 
-Volume   =     10809.5556 
----------------- Step   635000 ----- CPU =   3473.8446 (sec) ----------------
-TotEng   =     -3313.4898 KinEng   =       645.0388 Temp     =       298.8911 
-PotEng   =     -3958.5286 E_bond   =         0.1279 E_angle  =         0.3813 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       745.3884 
-E_coul   =     27036.7635 E_long   =    -31741.1898 Press    =        31.2861 
-Volume   =     10911.0525 
----------------- Step   640000 ----- CPU =   3501.7954 (sec) ----------------
-TotEng   =     -3278.1536 KinEng   =       647.0402 Temp     =       299.8185 
-PotEng   =     -3925.1938 E_bond   =         0.2117 E_angle  =         0.4393 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       753.4737 
-E_coul   =     27061.7888 E_long   =    -31741.1073 Press    =       343.7501 
-Volume   =     10932.8124 
----------------- Step   645000 ----- CPU =   3529.6970 (sec) ----------------
-TotEng   =     -3361.4993 KinEng   =       644.3978 Temp     =       298.5941 
-PotEng   =     -4005.8971 E_bond   =         0.0079 E_angle  =         0.3598 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       806.6783 
-E_coul   =     26931.2880 E_long   =    -31744.2311 Press    =      1053.4593 
-Volume   =     10865.1515 
----------------- Step   650000 ----- CPU =   3556.5496 (sec) ----------------
-TotEng   =     -3283.6188 KinEng   =       674.7326 Temp     =       312.6503 
-PotEng   =     -3958.3514 E_bond   =         0.2257 E_angle  =         0.8053 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       721.8413 
-E_coul   =     27060.2325 E_long   =    -31741.4562 Press    =      -697.0970 
-Volume   =     11107.2993 
----------------- Step   655000 ----- CPU =   3583.7045 (sec) ----------------
-TotEng   =     -3316.5139 KinEng   =       655.5287 Temp     =       303.7518 
-PotEng   =     -3972.0426 E_bond   =         0.2129 E_angle  =         0.6103 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       727.8925 
-E_coul   =     27040.9360 E_long   =    -31741.6943 Press    =      -492.0149 
-Volume   =     11043.6474 
----------------- Step   660000 ----- CPU =   3610.9797 (sec) ----------------
-TotEng   =     -3292.1566 KinEng   =       659.9022 Temp     =       305.7783 
-PotEng   =     -3952.0588 E_bond   =         0.1487 E_angle  =         0.5750 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       715.5324 
-E_coul   =     27071.8792 E_long   =    -31740.1941 Press    =      -581.1211 
-Volume   =     11003.9299 
----------------- Step   665000 ----- CPU =   3638.0447 (sec) ----------------
-TotEng   =     -3315.9105 KinEng   =       677.3543 Temp     =       313.8651 
-PotEng   =     -3993.2648 E_bond   =         0.1038 E_angle  =         0.5627 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       773.8832 
-E_coul   =     26972.6092 E_long   =    -31740.4236 Press    =       444.7881 
-Volume   =     10902.4248 
----------------- Step   670000 ----- CPU =   3666.0792 (sec) ----------------
-TotEng   =     -3324.4325 KinEng   =       639.6995 Temp     =       296.4170 
-PotEng   =     -3964.1320 E_bond   =         0.2510 E_angle  =         0.9557 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       729.6892 
-E_coul   =     27046.6516 E_long   =    -31741.6794 Press    =      -681.2624 
-Volume   =     11085.7159 
----------------- Step   675000 ----- CPU =   3693.4723 (sec) ----------------
-TotEng   =     -3357.6581 KinEng   =       625.8320 Temp     =       289.9913 
-PotEng   =     -3983.4901 E_bond   =         0.1613 E_angle  =         0.2855 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       749.1425 
-E_coul   =     27005.8905 E_long   =    -31738.9698 Press    =      -577.6325 
-Volume   =     11165.3078 
----------------- Step   680000 ----- CPU =   3720.8925 (sec) ----------------
-TotEng   =     -3364.6152 KinEng   =       631.6617 Temp     =       292.6926 
-PotEng   =     -3996.2770 E_bond   =         0.0266 E_angle  =         0.4878 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       751.7767 
-E_coul   =     26990.3070 E_long   =    -31738.8750 Press    =      -277.9289 
-Volume   =     11031.2721 
----------------- Step   685000 ----- CPU =   3747.9375 (sec) ----------------
-TotEng   =     -3348.5149 KinEng   =       638.2363 Temp     =       295.7390 
-PotEng   =     -3986.7511 E_bond   =         0.1018 E_angle  =         0.9361 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       724.1333 
-E_coul   =     27028.8488 E_long   =    -31740.7711 Press    =      -871.2208 
-Volume   =     11008.6192 
----------------- Step   690000 ----- CPU =   3774.9756 (sec) ----------------
-TotEng   =     -3341.8731 KinEng   =       614.7573 Temp     =       284.8596 
-PotEng   =     -3956.6304 E_bond   =         0.1031 E_angle  =         0.9169 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       766.6494 
-E_coul   =     27015.3300 E_long   =    -31739.6298 Press    =       544.5061 
-Volume   =     10867.8735 
----------------- Step   695000 ----- CPU =   3802.2551 (sec) ----------------
-TotEng   =     -3279.0958 KinEng   =       635.9007 Temp     =       294.6568 
-PotEng   =     -3914.9965 E_bond   =         0.7932 E_angle  =         0.4661 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       703.7954 
-E_coul   =     27116.9129 E_long   =    -31736.9642 Press    =      -693.2302 
-Volume   =     10950.1796 
-adapt  lambda = 0.35  q1 = -0.084  q2 = 0.021
----------------- Step   700000 ----- CPU =   3830.1864 (sec) ----------------
-TotEng   =     -3254.6256 KinEng   =       668.2978 Temp     =       309.6686 
-PotEng   =     -3922.9234 E_bond   =         0.2345 E_angle  =         1.0135 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       713.2890 
-E_coul   =     27103.8971 E_long   =    -31741.3575 Press    =      -632.9749 
-Volume   =     11184.8590 
----------------- Step   705000 ----- CPU =   3855.8245 (sec) ----------------
-TotEng   =     -3282.0044 KinEng   =       658.5982 Temp     =       305.1741 
-PotEng   =     -3940.6026 E_bond   =         0.0569 E_angle  =         0.7481 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       721.6578 
-E_coul   =     27078.7929 E_long   =    -31741.8582 Press    =      -182.7841 
-Volume   =     10963.4892 
----------------- Step   710000 ----- CPU =   3881.7079 (sec) ----------------
-TotEng   =     -3325.2731 KinEng   =       649.1653 Temp     =       300.8032 
-PotEng   =     -3974.4384 E_bond   =         0.1374 E_angle  =         0.5284 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       710.0459 
-E_coul   =     27055.8553 E_long   =    -31741.0054 Press    =     -1359.1013 
-Volume   =     11371.8438 
----------------- Step   715000 ----- CPU =   3906.9490 (sec) ----------------
-TotEng   =     -3288.5217 KinEng   =       636.9549 Temp     =       295.1452 
-PotEng   =     -3925.4766 E_bond   =         0.4335 E_angle  =         0.6991 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       741.0278 
-E_coul   =     27073.0037 E_long   =    -31740.6406 Press    =       167.9968 
-Volume   =     11065.7749 
----------------- Step   720000 ----- CPU =   3932.7376 (sec) ----------------
-TotEng   =     -3273.8844 KinEng   =       620.5368 Temp     =       287.5376 
-PotEng   =     -3894.4213 E_bond   =         0.1645 E_angle  =         0.6186 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       691.7891 
-E_coul   =     27155.5548 E_long   =    -31742.5483 Press    =      -390.2490 
-Volume   =     10948.7648 
----------------- Step   725000 ----- CPU =   3960.0565 (sec) ----------------
-TotEng   =     -3343.0241 KinEng   =       643.6327 Temp     =       298.2395 
-PotEng   =     -3986.6568 E_bond   =         0.2494 E_angle  =         0.4745 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       767.8214 
-E_coul   =     26982.9197 E_long   =    -31738.1219 Press    =       118.8831 
-Volume   =     10957.1827 
----------------- Step   730000 ----- CPU =   3987.2911 (sec) ----------------
-TotEng   =     -3321.4400 KinEng   =       648.6319 Temp     =       300.5560 
-PotEng   =     -3970.0719 E_bond   =         0.2101 E_angle  =         0.4767 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       700.4587 
-E_coul   =     27070.3008 E_long   =    -31741.5183 Press    =      -781.4056 
-Volume   =     10914.1696 
----------------- Step   735000 ----- CPU =   4014.3780 (sec) ----------------
-TotEng   =     -3305.5514 KinEng   =       651.5832 Temp     =       301.9236 
-PotEng   =     -3957.1346 E_bond   =         0.1128 E_angle  =         0.8400 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       787.7278 
-E_coul   =     26995.7407 E_long   =    -31741.5558 Press    =       734.3209 
-Volume   =     11021.6955 
----------------- Step   740000 ----- CPU =   4041.8924 (sec) ----------------
-TotEng   =     -3294.0792 KinEng   =       634.8265 Temp     =       294.1590 
-PotEng   =     -3928.9058 E_bond   =         0.1203 E_angle  =         0.4170 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       709.4648 
-E_coul   =     27100.3080 E_long   =    -31739.2158 Press    =      -682.8374 
-Volume   =     11124.4109 
----------------- Step   745000 ----- CPU =   4069.1224 (sec) ----------------
-TotEng   =     -3345.7181 KinEng   =       631.9611 Temp     =       292.8313 
-PotEng   =     -3977.6793 E_bond   =         0.2582 E_angle  =         0.4183 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       718.6989 
-E_coul   =     27046.1988 E_long   =    -31743.2535 Press    =      -935.5322 
-Volume   =     11103.3861 
----------------- Step   750000 ----- CPU =   4096.2230 (sec) ----------------
-TotEng   =     -3300.0624 KinEng   =       645.9597 Temp     =       299.3178 
-PotEng   =     -3946.0220 E_bond   =         0.1103 E_angle  =         0.9901 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       650.0242 
-E_coul   =     27142.2460 E_long   =    -31739.3926 Press    =     -1742.4544 
-Volume   =     10934.3898 
----------------- Step   755000 ----- CPU =   4124.3451 (sec) ----------------
-TotEng   =     -3282.6041 KinEng   =       642.1315 Temp     =       297.5439 
-PotEng   =     -3924.7356 E_bond   =         0.2027 E_angle  =         0.7823 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       816.0244 
-E_coul   =     26999.1814 E_long   =    -31740.9263 Press    =      1258.3790 
-Volume   =     11235.3073 
----------------- Step   760000 ----- CPU =   4151.9063 (sec) ----------------
-TotEng   =     -3232.3453 KinEng   =       649.2725 Temp     =       300.8529 
-PotEng   =     -3881.6178 E_bond   =         0.5102 E_angle  =         0.6134 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       744.3421 
-E_coul   =     27108.9748 E_long   =    -31736.0583 Press    =       217.5993 
-Volume   =     11197.9486 
----------------- Step   765000 ----- CPU =   4179.3738 (sec) ----------------
-TotEng   =     -3307.8064 KinEng   =       651.3492 Temp     =       301.8152 
-PotEng   =     -3959.1557 E_bond   =         0.0214 E_angle  =         0.4790 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       779.0834 
-E_coul   =     27000.5927 E_long   =    -31739.3322 Press    =       751.2315 
-Volume   =     10962.6179 
----------------- Step   770000 ----- CPU =   4206.5106 (sec) ----------------
-TotEng   =     -3309.4154 KinEng   =       645.4747 Temp     =       299.0931 
-PotEng   =     -3954.8901 E_bond   =         0.1936 E_angle  =         1.1504 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       737.0530 
-E_coul   =     27047.8759 E_long   =    -31741.1630 Press    =        96.7682 
-Volume   =     10890.9232 
----------------- Step   775000 ----- CPU =   4233.4993 (sec) ----------------
-TotEng   =     -3252.9124 KinEng   =       663.9265 Temp     =       307.6431 
-PotEng   =     -3916.8389 E_bond   =         0.4822 E_angle  =         0.3450 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       733.4230 
-E_coul   =     27089.7668 E_long   =    -31740.8558 Press    =       110.9046 
-Volume   =     10967.6785 
----------------- Step   780000 ----- CPU =   4260.8471 (sec) ----------------
-TotEng   =     -3338.2424 KinEng   =       652.4462 Temp     =       302.3234 
-PotEng   =     -3990.6886 E_bond   =         0.2195 E_angle  =         0.7588 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       792.7758 
-E_coul   =     26955.3918 E_long   =    -31739.8345 Press    =       222.3525 
-Volume   =     11152.0733 
----------------- Step   785000 ----- CPU =   4288.3972 (sec) ----------------
-TotEng   =     -3400.7786 KinEng   =       653.0691 Temp     =       302.6121 
-PotEng   =     -4053.8478 E_bond   =         0.0774 E_angle  =         0.3908 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       789.8152 
-E_coul   =     26896.1508 E_long   =    -31740.2820 Press    =       220.9963 
-Volume   =     10926.1927 
----------------- Step   790000 ----- CPU =   4316.3272 (sec) ----------------
-TotEng   =     -3317.6838 KinEng   =       655.6294 Temp     =       303.7985 
-PotEng   =     -3973.3132 E_bond   =         0.1476 E_angle  =         0.4725 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       736.3983 
-E_coul   =     27031.2945 E_long   =    -31741.6261 Press    =      -335.7418 
-Volume   =     10901.0166 
----------------- Step   795000 ----- CPU =   4344.2810 (sec) ----------------
-TotEng   =     -3363.3917 KinEng   =       632.6070 Temp     =       293.1306 
-PotEng   =     -3995.9987 E_bond   =         0.0893 E_angle  =         0.8776 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       727.5159 
-E_coul   =     27017.7316 E_long   =    -31742.2131 Press    =      -406.5953 
-Volume   =     10765.5417 
-adapt  lambda = 0.4  q1 = -0.096  q2 = 0.024
----------------- Step   800000 ----- CPU =   4372.3968 (sec) ----------------
-TotEng   =     -3295.8997 KinEng   =       628.3422 Temp     =       291.1544 
-PotEng   =     -3924.2419 E_bond   =         0.2015 E_angle  =         0.6714 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       745.9875 
-E_coul   =     27069.5538 E_long   =    -31740.6562 Press    =       692.4784 
-Volume   =     10823.4229 
----------------- Step   805000 ----- CPU =   4398.1121 (sec) ----------------
-TotEng   =     -3323.2636 KinEng   =       664.7886 Temp     =       308.0426 
-PotEng   =     -3988.0523 E_bond   =         0.1334 E_angle  =         0.5692 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       735.6991 
-E_coul   =     27015.5363 E_long   =    -31739.9904 Press    =      -481.7047 
-Volume   =     11026.3337 
----------------- Step   810000 ----- CPU =   4424.1523 (sec) ----------------
-TotEng   =     -3278.6951 KinEng   =       667.7359 Temp     =       309.4082 
-PotEng   =     -3946.4309 E_bond   =         0.1805 E_angle  =         0.5254 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       810.5715 
-E_coul   =     26983.9181 E_long   =    -31741.6264 Press    =      1299.2931 
-Volume   =     11001.6509 
----------------- Step   815000 ----- CPU =   4449.8599 (sec) ----------------
-TotEng   =     -3257.9003 KinEng   =       671.1292 Temp     =       310.9806 
-PotEng   =     -3929.0295 E_bond   =         0.1000 E_angle  =         0.3849 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       719.8073 
-E_coul   =     27092.2983 E_long   =    -31741.6200 Press    =       178.2868 
-Volume   =     10701.7803 
----------------- Step   820000 ----- CPU =   4475.9524 (sec) ----------------
-TotEng   =     -3305.8631 KinEng   =       638.1402 Temp     =       295.6945 
-PotEng   =     -3944.0033 E_bond   =         0.1338 E_angle  =         0.4717 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       730.9360 
-E_coul   =     27063.9776 E_long   =    -31739.5224 Press    =        47.8557 
-Volume   =     10719.1907 
----------------- Step   825000 ----- CPU =   4503.7288 (sec) ----------------
-TotEng   =     -3357.1547 KinEng   =       611.6910 Temp     =       283.4388 
-PotEng   =     -3968.8457 E_bond   =         0.0944 E_angle  =         0.5477 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       751.1870 
-E_coul   =     27018.1409 E_long   =    -31738.8157 Press    =      -395.8383 
-Volume   =     11284.4425 
----------------- Step   830000 ----- CPU =   4531.2395 (sec) ----------------
-TotEng   =     -3266.4824 KinEng   =       658.6785 Temp     =       305.2113 
-PotEng   =     -3925.1609 E_bond   =         0.0743 E_angle  =         0.7380 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       772.9597 
-E_coul   =     27041.7963 E_long   =    -31740.7291 Press    =       883.0743 
-Volume   =     10984.3709 
----------------- Step   835000 ----- CPU =   4558.3840 (sec) ----------------
-TotEng   =     -3308.1382 KinEng   =       665.3740 Temp     =       308.3138 
-PotEng   =     -3973.5121 E_bond   =         0.1360 E_angle  =         0.7309 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       759.0534 
-E_coul   =     27006.2482 E_long   =    -31739.6807 Press    =       196.5362 
-Volume   =     10947.9992 
----------------- Step   840000 ----- CPU =   4586.1602 (sec) ----------------
-TotEng   =     -3283.5004 KinEng   =       650.9144 Temp     =       301.6137 
-PotEng   =     -3934.4148 E_bond   =         0.2081 E_angle  =         0.7955 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       718.7854 
-E_coul   =     27087.5249 E_long   =    -31741.7287 Press    =      -477.6416 
-Volume   =     11120.0367 
----------------- Step   845000 ----- CPU =   4613.8839 (sec) ----------------
-TotEng   =     -3312.8693 KinEng   =       630.2295 Temp     =       292.0289 
-PotEng   =     -3943.0988 E_bond   =         0.1760 E_angle  =         0.6557 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       797.4113 
-E_coul   =     27000.1627 E_long   =    -31741.5044 Press    =      1105.7072 
-Volume   =     10927.7684 
----------------- Step   850000 ----- CPU =   4641.3158 (sec) ----------------
-TotEng   =     -3271.1785 KinEng   =       640.5996 Temp     =       296.8341 
-PotEng   =     -3911.7782 E_bond   =         0.0409 E_angle  =         0.8462 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       734.3966 
-E_coul   =     27094.4270 E_long   =    -31741.4889 Press    =       333.7361 
-Volume   =     10875.3324 
----------------- Step   855000 ----- CPU =   4668.5741 (sec) ----------------
-TotEng   =     -3316.5090 KinEng   =       631.4310 Temp     =       292.5857 
-PotEng   =     -3947.9401 E_bond   =         0.1682 E_angle  =         0.4684 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       739.0201 
-E_coul   =     27054.4357 E_long   =    -31742.0325 Press    =        -8.6594 
-Volume   =     10890.9295 
----------------- Step   860000 ----- CPU =   4696.6638 (sec) ----------------
-TotEng   =     -3295.4211 KinEng   =       633.6496 Temp     =       293.6137 
-PotEng   =     -3929.0707 E_bond   =         0.1376 E_angle  =         0.6826 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       759.4032 
-E_coul   =     27051.2774 E_long   =    -31740.5715 Press    =       531.8652 
-Volume   =     10927.1754 
----------------- Step   865000 ----- CPU =   4724.5700 (sec) ----------------
-TotEng   =     -3293.9264 KinEng   =       621.8492 Temp     =       288.1458 
-PotEng   =     -3915.7756 E_bond   =         0.1743 E_angle  =         0.3565 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       769.8294 
-E_coul   =     27054.5980 E_long   =    -31740.7337 Press    =      1082.5481 
-Volume   =     10850.0861 
----------------- Step   870000 ----- CPU =   4752.0010 (sec) ----------------
-TotEng   =     -3307.6216 KinEng   =       636.2562 Temp     =       294.8215 
-PotEng   =     -3943.8778 E_bond   =         0.1517 E_angle  =         1.3250 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       764.4389 
-E_coul   =     27028.4181 E_long   =    -31738.2115 Press    =       808.6917 
-Volume   =     10691.0926 
----------------- Step   875000 ----- CPU =   4779.2213 (sec) ----------------
-TotEng   =     -3296.9563 KinEng   =       664.9581 Temp     =       308.1211 
-PotEng   =     -3961.9144 E_bond   =         0.2867 E_angle  =         1.2224 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       729.1514 
-E_coul   =     27049.8516 E_long   =    -31742.4266 Press    =      -307.4028 
-Volume   =     10970.6108 
----------------- Step   880000 ----- CPU =   4806.6593 (sec) ----------------
-TotEng   =     -3279.5100 KinEng   =       645.1112 Temp     =       298.9246 
-PotEng   =     -3924.6212 E_bond   =         0.2457 E_angle  =         0.5266 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       725.3849 
-E_coul   =     27087.3690 E_long   =    -31738.1474 Press    =       383.9678 
-Volume   =     10797.1570 
----------------- Step   885000 ----- CPU =   4833.8301 (sec) ----------------
-TotEng   =     -3319.1889 KinEng   =       663.9759 Temp     =       307.6660 
-PotEng   =     -3983.1649 E_bond   =         0.2428 E_angle  =         0.7806 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       730.9397 
-E_coul   =     27026.0305 E_long   =    -31741.1585 Press    =       -95.8475 
-Volume   =     10727.7151 
----------------- Step   890000 ----- CPU =   4861.2376 (sec) ----------------
-TotEng   =     -3285.5032 KinEng   =       650.8237 Temp     =       301.5717 
-PotEng   =     -3936.3270 E_bond   =         0.6665 E_angle  =         0.5438 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       713.3567 
-E_coul   =     27089.5427 E_long   =    -31740.4366 Press    =      -396.3907 
-Volume   =     11032.7314 
----------------- Step   895000 ----- CPU =   4888.9300 (sec) ----------------
-TotEng   =     -3344.7326 KinEng   =       628.9205 Temp     =       291.4223 
-PotEng   =     -3973.6530 E_bond   =         0.2088 E_angle  =         1.1147 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       759.7918 
-E_coul   =     27008.0984 E_long   =    -31742.8668 Press    =        33.9701 
-Volume   =     10969.9957 
-adapt  lambda = 0.45  q1 = -0.108  q2 = 0.027
----------------- Step   900000 ----- CPU =   4915.9201 (sec) ----------------
-TotEng   =     -3239.2897 KinEng   =       668.0708 Temp     =       309.5634 
-PotEng   =     -3907.3606 E_bond   =         0.1237 E_angle  =         0.6573 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       721.4911 
-E_coul   =     27111.6303 E_long   =    -31741.2630 Press    =       171.2113 
-Volume   =     10895.9177 
----------------- Step   905000 ----- CPU =   4942.1501 (sec) ----------------
-TotEng   =     -3285.9489 KinEng   =       635.2759 Temp     =       294.3673 
-PotEng   =     -3921.2248 E_bond   =         0.1935 E_angle  =         0.3038 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       725.6785 
-E_coul   =     27090.5921 E_long   =    -31737.9927 Press    =       196.3705 
-Volume   =     10865.4015 
----------------- Step   910000 ----- CPU =   4967.6860 (sec) ----------------
-TotEng   =     -3413.9167 KinEng   =       606.6748 Temp     =       281.1144 
-PotEng   =     -4020.5915 E_bond   =         0.1297 E_angle  =         0.6005 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       751.6670 
-E_coul   =     26969.4055 E_long   =    -31742.3943 Press    =      -350.3137 
-Volume   =     10861.7809 
----------------- Step   915000 ----- CPU =   4993.3710 (sec) ----------------
-TotEng   =     -3305.7611 KinEng   =       642.5704 Temp     =       297.7473 
-PotEng   =     -3948.3315 E_bond   =         0.3183 E_angle  =         0.9017 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       739.2629 
-E_coul   =     27049.1642 E_long   =    -31737.9786 Press    =      -489.6423 
-Volume   =     11145.0273 
----------------- Step   920000 ----- CPU =   5019.1275 (sec) ----------------
-TotEng   =     -3298.5966 KinEng   =       637.5812 Temp     =       295.4355 
-PotEng   =     -3936.1778 E_bond   =         0.1706 E_angle  =         0.4777 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       733.3827 
-E_coul   =     27070.9875 E_long   =    -31741.1962 Press    =      -301.2865 
-Volume   =     11101.2768 
----------------- Step   925000 ----- CPU =   5046.1197 (sec) ----------------
-TotEng   =     -3235.2536 KinEng   =       647.0490 Temp     =       299.8226 
-PotEng   =     -3882.3026 E_bond   =         0.1986 E_angle  =         1.0956 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       706.4168 
-E_coul   =     27148.3627 E_long   =    -31738.3762 Press    =      -311.6288 
-Volume   =     11040.8434 
----------------- Step   930000 ----- CPU =   5073.2169 (sec) ----------------
-TotEng   =     -3291.3319 KinEng   =       641.6262 Temp     =       297.3098 
-PotEng   =     -3932.9581 E_bond   =         0.0712 E_angle  =         0.3829 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       728.2128 
-E_coul   =     27079.4993 E_long   =    -31741.1242 Press    =      -171.1573 
-Volume   =     10926.5265 
----------------- Step   935000 ----- CPU =   5100.0561 (sec) ----------------
-TotEng   =     -3295.9781 KinEng   =       664.3391 Temp     =       307.8343 
-PotEng   =     -3960.3173 E_bond   =         0.0133 E_angle  =         0.6813 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       710.4537 
-E_coul   =     27068.4021 E_long   =    -31739.8677 Press    =      -618.5958 
-Volume   =     10933.5197 
----------------- Step   940000 ----- CPU =   5127.3601 (sec) ----------------
-TotEng   =     -3284.0760 KinEng   =       653.2453 Temp     =       302.6937 
-PotEng   =     -3937.3213 E_bond   =         0.1231 E_angle  =         0.9628 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       727.8460 
-E_coul   =     27076.1785 E_long   =    -31742.4316 Press    =       207.6213 
-Volume   =     10891.9283 
----------------- Step   945000 ----- CPU =   5154.8483 (sec) ----------------
-TotEng   =     -3310.6328 KinEng   =       639.6526 Temp     =       296.3953 
-PotEng   =     -3950.2853 E_bond   =         0.0353 E_angle  =         0.8966 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       707.0576 
-E_coul   =     27082.1106 E_long   =    -31740.3855 Press    =      -582.2579 
-Volume   =     10951.1062 
----------------- Step   950000 ----- CPU =   5181.9654 (sec) ----------------
-TotEng   =     -3248.0258 KinEng   =       668.7532 Temp     =       309.8796 
-PotEng   =     -3916.7790 E_bond   =         0.0333 E_angle  =         0.8993 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       722.1528 
-E_coul   =     27101.5220 E_long   =    -31741.3864 Press    =       -72.5509 
-Volume   =     10882.6641 
----------------- Step   955000 ----- CPU =   5209.5639 (sec) ----------------
-TotEng   =     -3299.7540 KinEng   =       641.9087 Temp     =       297.4407 
-PotEng   =     -3941.6628 E_bond   =         0.1245 E_angle  =         0.5428 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       770.8527 
-E_coul   =     27025.6005 E_long   =    -31738.7832 Press    =       153.5332 
-Volume   =     11170.4132 
----------------- Step   960000 ----- CPU =   5236.4088 (sec) ----------------
-TotEng   =     -3273.7369 KinEng   =       673.6504 Temp     =       312.1488 
-PotEng   =     -3947.3873 E_bond   =         0.1322 E_angle  =         1.1261 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       761.7961 
-E_coul   =     27033.6236 E_long   =    -31744.0653 Press    =       101.1181 
-Volume   =     11116.1673 
----------------- Step   965000 ----- CPU =   5263.5652 (sec) ----------------
-TotEng   =     -3278.4573 KinEng   =       665.3392 Temp     =       308.2977 
-PotEng   =     -3943.7965 E_bond   =         0.1774 E_angle  =         0.4223 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       708.1441 
-E_coul   =     27089.7817 E_long   =    -31742.3221 Press    =      -346.5965 
-Volume   =     10830.5274 
----------------- Step   970000 ----- CPU =   5290.7919 (sec) ----------------
-TotEng   =     -3273.3544 KinEng   =       653.4200 Temp     =       302.7747 
-PotEng   =     -3926.7743 E_bond   =         0.4536 E_angle  =         0.3847 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       764.6165 
-E_coul   =     27046.8323 E_long   =    -31739.0614 Press    =       430.5572 
-Volume   =     11094.3368 
----------------- Step   975000 ----- CPU =   5318.7925 (sec) ----------------
-TotEng   =     -3315.6810 KinEng   =       644.4296 Temp     =       298.6088 
-PotEng   =     -3960.1107 E_bond   =         0.1266 E_angle  =         0.8017 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       691.9678 
-E_coul   =     27086.4523 E_long   =    -31739.4590 Press    =     -1078.8788 
-Volume   =     11209.0116 
----------------- Step   980000 ----- CPU =   5345.8541 (sec) ----------------
-TotEng   =     -3255.4620 KinEng   =       659.8633 Temp     =       305.7603 
-PotEng   =     -3915.3253 E_bond   =         0.1699 E_angle  =         0.5964 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       771.8763 
-E_coul   =     27047.9943 E_long   =    -31735.9620 Press    =       812.8172 
-Volume   =     11000.6526 
----------------- Step   985000 ----- CPU =   5373.3981 (sec) ----------------
-TotEng   =     -3312.4679 KinEng   =       632.7695 Temp     =       293.2059 
-PotEng   =     -3945.2374 E_bond   =         0.1912 E_angle  =         0.4814 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       739.2822 
-E_coul   =     27056.4255 E_long   =    -31741.6178 Press    =       -31.5720 
-Volume   =     11023.7375 
----------------- Step   990000 ----- CPU =   5400.4995 (sec) ----------------
-TotEng   =     -3298.8541 KinEng   =       650.3788 Temp     =       301.3655 
-PotEng   =     -3949.2328 E_bond   =         0.1777 E_angle  =         0.6989 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       731.7216 
-E_coul   =     27059.9555 E_long   =    -31741.7866 Press    =       -32.8818 
-Volume   =     10833.4547 
----------------- Step   995000 ----- CPU =   5428.0063 (sec) ----------------
-TotEng   =     -3351.0410 KinEng   =       604.9959 Temp     =       280.3364 
-PotEng   =     -3956.0369 E_bond   =         0.0583 E_angle  =         0.8934 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       816.8203 
-E_coul   =     26966.5003 E_long   =    -31740.3092 Press    =      1080.0433 
-Volume   =     10978.3113 
-adapt  lambda = 0.5  q1 = -0.12  q2 = 0.03
----------------- Step  1000000 ----- CPU =   5455.5091 (sec) ----------------
-TotEng   =     -3267.2967 KinEng   =       637.5862 Temp     =       295.4378 
-PotEng   =     -3904.8830 E_bond   =         0.0683 E_angle  =         1.4121 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       770.6050 
-E_coul   =     27063.9425 E_long   =    -31740.9109 Press    =      1212.8290 
-Volume   =     10800.2400 
----------------- Step  1005000 ----- CPU =   5481.0562 (sec) ----------------
-TotEng   =     -3322.1844 KinEng   =       626.3674 Temp     =       290.2393 
-PotEng   =     -3948.5518 E_bond   =         0.1063 E_angle  =         1.1263 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       751.6549 
-E_coul   =     27039.5581 E_long   =    -31740.9975 Press    =       206.3080 
-Volume   =     10830.9183 
----------------- Step  1010000 ----- CPU =   5506.4677 (sec) ----------------
-TotEng   =     -3370.2804 KinEng   =       631.3204 Temp     =       292.5344 
-PotEng   =     -4001.6008 E_bond   =         0.0843 E_angle  =         0.5640 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       769.6360 
-E_coul   =     26969.7720 E_long   =    -31741.6571 Press    =       508.5073 
-Volume   =     10664.8108 
----------------- Step  1015000 ----- CPU =   5532.0356 (sec) ----------------
-TotEng   =     -3366.8562 KinEng   =       611.9034 Temp     =       283.5372 
-PotEng   =     -3978.7596 E_bond   =         0.0302 E_angle  =         0.7616 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       730.9139 
-E_coul   =     27033.1023 E_long   =    -31743.5676 Press    =      -412.6724 
-Volume   =     10910.5627 
----------------- Step  1020000 ----- CPU =   5557.1935 (sec) ----------------
-TotEng   =     -3285.9448 KinEng   =       634.2132 Temp     =       293.8748 
-PotEng   =     -3920.1580 E_bond   =         0.0508 E_angle  =         0.5800 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       744.6558 
-E_coul   =     27072.4057 E_long   =    -31737.8503 Press    =        20.9808 
-Volume   =     11057.5762 
----------------- Step  1025000 ----- CPU =   5584.5175 (sec) ----------------
-TotEng   =     -3186.1889 KinEng   =       674.0487 Temp     =       312.3334 
-PotEng   =     -3860.2376 E_bond   =         0.1214 E_angle  =         0.7082 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       681.1706 
-E_coul   =     27198.9424 E_long   =    -31741.1801 Press    =      -451.8001 
-Volume   =     10978.9259 
----------------- Step  1030000 ----- CPU =   5612.4199 (sec) ----------------
-TotEng   =     -3268.8005 KinEng   =       649.0254 Temp     =       300.7384 
-PotEng   =     -3917.8259 E_bond   =         0.5977 E_angle  =         0.4121 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       654.1532 
-E_coul   =     27167.7607 E_long   =    -31740.7496 Press    =     -1833.5028 
-Volume   =     11118.4610 
----------------- Step  1035000 ----- CPU =   5639.8240 (sec) ----------------
-TotEng   =     -3300.5995 KinEng   =       655.2452 Temp     =       303.6204 
-PotEng   =     -3955.8447 E_bond   =         0.3363 E_angle  =         0.6628 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       771.2531 
-E_coul   =     27015.4541 E_long   =    -31743.5509 Press    =       777.5998 
-Volume   =     10836.3682 
----------------- Step  1040000 ----- CPU =   5666.6598 (sec) ----------------
-TotEng   =     -3293.7881 KinEng   =       673.5089 Temp     =       312.0833 
-PotEng   =     -3967.2970 E_bond   =         0.1746 E_angle  =         1.0130 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       769.3940 
-E_coul   =     27004.5633 E_long   =    -31742.4420 Press    =       443.0995 
-Volume   =     10997.7371 
----------------- Step  1045000 ----- CPU =   5693.9374 (sec) ----------------
-TotEng   =     -3304.4609 KinEng   =       621.4099 Temp     =       287.9422 
-PotEng   =     -3925.8708 E_bond   =         0.1266 E_angle  =         0.5168 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       720.0873 
-E_coul   =     27096.6398 E_long   =    -31743.2413 Press    =        76.7601 
-Volume   =     10767.3489 
----------------- Step  1050000 ----- CPU =   5721.0553 (sec) ----------------
-TotEng   =     -3273.2837 KinEng   =       649.3820 Temp     =       300.9036 
-PotEng   =     -3922.6658 E_bond   =         0.3487 E_angle  =         0.9861 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       753.5268 
-E_coul   =     27063.8316 E_long   =    -31741.3590 Press    =       335.3202 
-Volume   =     11052.8736 
----------------- Step  1055000 ----- CPU =   5748.2606 (sec) ----------------
-TotEng   =     -3265.1778 KinEng   =       670.5065 Temp     =       310.6920 
-PotEng   =     -3935.6843 E_bond   =         0.2427 E_angle  =         0.5018 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       753.9939 
-E_coul   =     27049.9142 E_long   =    -31740.3369 Press    =       155.6322 
-Volume   =     11144.4910 
----------------- Step  1060000 ----- CPU =   5775.4142 (sec) ----------------
-TotEng   =     -3285.2004 KinEng   =       657.1456 Temp     =       304.5010 
-PotEng   =     -3942.3460 E_bond   =         0.1359 E_angle  =         0.5374 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       782.5544 
-E_coul   =     27013.0758 E_long   =    -31738.6496 Press    =       402.9728 
-Volume   =     11263.2694 
----------------- Step  1065000 ----- CPU =   5802.4928 (sec) ----------------
-TotEng   =     -3379.7331 KinEng   =       658.2947 Temp     =       305.0335 
-PotEng   =     -4038.0278 E_bond   =         0.1046 E_angle  =         0.2559 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       806.4067 
-E_coul   =     26899.3146 E_long   =    -31744.1097 Press    =       637.5809 
-Volume   =     10798.2448 
----------------- Step  1070000 ----- CPU =   5829.8846 (sec) ----------------
-TotEng   =     -3296.0396 KinEng   =       670.5093 Temp     =       310.6933 
-PotEng   =     -3966.5488 E_bond   =         0.2977 E_angle  =         0.9656 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       731.0703 
-E_coul   =     27040.7517 E_long   =    -31739.6341 Press    =      -526.4707 
-Volume   =     11070.4270 
----------------- Step  1075000 ----- CPU =   5857.3605 (sec) ----------------
-TotEng   =     -3355.2177 KinEng   =       599.4380 Temp     =       277.7611 
-PotEng   =     -3954.6557 E_bond   =         0.4287 E_angle  =         0.6691 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       743.7657 
-E_coul   =     27043.7208 E_long   =    -31743.2400 Press    =      -173.4126 
-Volume   =     11019.2773 
----------------- Step  1080000 ----- CPU =   5884.9808 (sec) ----------------
-TotEng   =     -3327.6229 KinEng   =       631.7655 Temp     =       292.7407 
-PotEng   =     -3959.3884 E_bond   =         0.1907 E_angle  =         2.3481 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       724.5682 
-E_coul   =     27053.3349 E_long   =    -31739.8302 Press    =      -644.7825 
-Volume   =     11018.0184 
----------------- Step  1085000 ----- CPU =   5912.7604 (sec) ----------------
-TotEng   =     -3227.3108 KinEng   =       697.1573 Temp     =       323.0412 
-PotEng   =     -3924.4681 E_bond   =         0.2009 E_angle  =         1.5920 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       776.8742 
-E_coul   =     27033.6727 E_long   =    -31736.8079 Press    =      1058.2920 
-Volume   =     10853.7950 
----------------- Step  1090000 ----- CPU =   5940.5714 (sec) ----------------
-TotEng   =     -3254.0016 KinEng   =       623.7545 Temp     =       289.0286 
-PotEng   =     -3877.7561 E_bond   =         1.1373 E_angle  =         0.6034 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       731.6468 
-E_coul   =     27129.3564 E_long   =    -31740.4999 Press    =       908.2142 
-Volume   =     10816.0822 
----------------- Step  1095000 ----- CPU =   5967.7545 (sec) ----------------
-TotEng   =     -3297.6367 KinEng   =       623.5207 Temp     =       288.9203 
-PotEng   =     -3921.1574 E_bond   =         0.5085 E_angle  =         1.6807 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       742.4191 
-E_coul   =     27074.4517 E_long   =    -31740.2173 Press    =       558.1540 
-Volume   =     10810.2556 
-adapt  lambda = 0.55  q1 = -0.132  q2 = 0.033
----------------- Step  1100000 ----- CPU =   5995.3082 (sec) ----------------
-TotEng   =     -3355.3562 KinEng   =       645.5019 Temp     =       299.1057 
-PotEng   =     -4000.8580 E_bond   =         0.1698 E_angle  =         2.4500 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       761.9808 
-E_coul   =     26974.3007 E_long   =    -31739.7593 Press    =      -109.5388 
-Volume   =     11042.7570 
----------------- Step  1105000 ----- CPU =   6020.1081 (sec) ----------------
-TotEng   =     -3262.4145 KinEng   =       645.3295 Temp     =       299.0258 
-PotEng   =     -3907.7440 E_bond   =         0.5359 E_angle  =         1.3724 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       702.6884 
-E_coul   =     27125.8179 E_long   =    -31738.1586 Press    =      -883.3875 
-Volume   =     11258.5015 
----------------- Step  1110000 ----- CPU =   6045.4347 (sec) ----------------
-TotEng   =     -3302.9750 KinEng   =       648.5689 Temp     =       300.5268 
-PotEng   =     -3951.5439 E_bond   =         0.8309 E_angle  =         1.3370 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       762.8344 
-E_coul   =     27022.5230 E_long   =    -31739.0693 Press    =       289.7278 
-Volume   =     11136.8494 
----------------- Step  1115000 ----- CPU =   6071.0658 (sec) ----------------
-TotEng   =     -3323.3904 KinEng   =       614.4193 Temp     =       284.7030 
-PotEng   =     -3937.8098 E_bond   =         0.1780 E_angle  =         1.4057 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       783.0862 
-E_coul   =     27017.7256 E_long   =    -31740.2052 Press    =       584.8691 
-Volume   =     10981.9968 
----------------- Step  1120000 ----- CPU =   6096.6461 (sec) ----------------
-TotEng   =     -3291.2761 KinEng   =       618.9428 Temp     =       286.7990 
-PotEng   =     -3910.2188 E_bond   =         0.1754 E_angle  =         1.6738 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       713.7109 
-E_coul   =     27114.2288 E_long   =    -31740.0077 Press    =      -479.1337 
-Volume   =     10996.7324 
----------------- Step  1125000 ----- CPU =   6124.1712 (sec) ----------------
-TotEng   =     -3297.9798 KinEng   =       663.9065 Temp     =       307.6338 
-PotEng   =     -3961.8863 E_bond   =         0.3787 E_angle  =         1.7815 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       727.9881 
-E_coul   =     27048.2562 E_long   =    -31740.2908 Press    =        29.2145 
-Volume   =     10771.5306 
----------------- Step  1130000 ----- CPU =   6151.6567 (sec) ----------------
-TotEng   =     -3268.7290 KinEng   =       676.8439 Temp     =       313.6286 
-PotEng   =     -3945.5729 E_bond   =         0.1888 E_angle  =         2.1936 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       757.8594 
-E_coul   =     27033.9263 E_long   =    -31739.7410 Press    =       628.5524 
-Volume   =     10901.6875 
----------------- Step  1135000 ----- CPU =   6178.9897 (sec) ----------------
-TotEng   =     -3278.6233 KinEng   =       644.8018 Temp     =       298.7813 
-PotEng   =     -3923.4251 E_bond   =         0.1835 E_angle  =         0.6428 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       716.1133 
-E_coul   =     27102.0400 E_long   =    -31742.4046 Press    =       -43.4820 
-Volume   =     10920.8013 
----------------- Step  1140000 ----- CPU =   6206.8609 (sec) ----------------
-TotEng   =     -3255.9464 KinEng   =       675.5738 Temp     =       313.0401 
-PotEng   =     -3931.5202 E_bond   =         0.6534 E_angle  =         1.0380 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       703.4261 
-E_coul   =     27102.3728 E_long   =    -31739.0104 Press    =      -853.7495 
-Volume   =     11334.3397 
----------------- Step  1145000 ----- CPU =   6234.0785 (sec) ----------------
-TotEng   =     -3333.4441 KinEng   =       655.8162 Temp     =       303.8850 
-PotEng   =     -3989.2603 E_bond   =         0.3946 E_angle  =         1.3952 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       774.5725 
-E_coul   =     26976.8198 E_long   =    -31742.4423 Press    =       299.5127 
-Volume   =     11030.5154 
----------------- Step  1150000 ----- CPU =   6260.9185 (sec) ----------------
-TotEng   =     -3266.7227 KinEng   =       671.3487 Temp     =       311.0823 
-PotEng   =     -3938.0713 E_bond   =         0.0089 E_angle  =         1.7548 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       755.2962 
-E_coul   =     27046.1581 E_long   =    -31741.2893 Press    =       350.4820 
-Volume   =     11004.8704 
----------------- Step  1155000 ----- CPU =   6288.2070 (sec) ----------------
-TotEng   =     -3349.0587 KinEng   =       640.8130 Temp     =       296.9330 
-PotEng   =     -3989.8717 E_bond   =         0.2771 E_angle  =         0.3724 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       730.0207 
-E_coul   =     27018.5002 E_long   =    -31739.0422 Press    =      -490.3503 
-Volume   =     10990.6739 
----------------- Step  1160000 ----- CPU =   6315.5468 (sec) ----------------
-TotEng   =     -3292.4634 KinEng   =       665.8045 Temp     =       308.5133 
-PotEng   =     -3958.2679 E_bond   =         0.7057 E_angle  =         1.0128 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       739.2367 
-E_coul   =     27041.4203 E_long   =    -31740.6435 Press    =       147.7936 
-Volume   =     10889.1991 
----------------- Step  1165000 ----- CPU =   6343.1233 (sec) ----------------
-TotEng   =     -3264.6487 KinEng   =       661.5842 Temp     =       306.5577 
-PotEng   =     -3926.2329 E_bond   =         0.0696 E_angle  =         0.9280 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       732.5204 
-E_coul   =     27081.8202 E_long   =    -31741.5711 Press    =       213.3478 
-Volume   =     10912.5921 
----------------- Step  1170000 ----- CPU =   6370.4315 (sec) ----------------
-TotEng   =     -3271.1103 KinEng   =       647.0333 Temp     =       299.8153 
-PotEng   =     -3918.1436 E_bond   =         0.3726 E_angle  =         0.3383 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       681.4046 
-E_coul   =     27142.1745 E_long   =    -31742.4336 Press    =      -732.2940 
-Volume   =     10961.8772 
----------------- Step  1175000 ----- CPU =   6397.0964 (sec) ----------------
-TotEng   =     -3276.8463 KinEng   =       679.2931 Temp     =       314.7635 
-PotEng   =     -3956.1394 E_bond   =         0.2694 E_angle  =         0.4922 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       701.5563 
-E_coul   =     27084.9777 E_long   =    -31743.4350 Press    =      -837.9587 
-Volume   =     11114.8374 
----------------- Step  1180000 ----- CPU =   6423.7454 (sec) ----------------
-TotEng   =     -3283.0027 KinEng   =       641.0166 Temp     =       297.0273 
-PotEng   =     -3924.0193 E_bond   =         0.0155 E_angle  =         1.6496 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       702.6535 
-E_coul   =     27110.0369 E_long   =    -31738.3748 Press    =      -749.1566 
-Volume   =     11230.4745 
----------------- Step  1185000 ----- CPU =   6450.4104 (sec) ----------------
-TotEng   =     -3258.6016 KinEng   =       689.6511 Temp     =       319.5630 
-PotEng   =     -3948.2527 E_bond   =         0.2917 E_angle  =         0.5093 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       768.4661 
-E_coul   =     27025.6266 E_long   =    -31743.1464 Press    =       443.1918 
-Volume   =     10992.3074 
----------------- Step  1190000 ----- CPU =   6477.0307 (sec) ----------------
-TotEng   =     -3329.5598 KinEng   =       649.3858 Temp     =       300.9054 
-PotEng   =     -3978.9456 E_bond   =         0.2473 E_angle  =         2.5279 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       748.8340 
-E_coul   =     27009.1738 E_long   =    -31739.7286 Press    =      -359.5583 
-Volume   =     11242.5436 
----------------- Step  1195000 ----- CPU =   6504.1603 (sec) ----------------
-TotEng   =     -3291.8085 KinEng   =       689.0308 Temp     =       319.2756 
-PotEng   =     -3980.8393 E_bond   =         0.1927 E_angle  =         2.1268 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       799.3796 
-E_coul   =     26957.9750 E_long   =    -31740.5133 Press    =       912.1444 
-Volume   =     10980.7288 
-adapt  lambda = 0.6  q1 = -0.144  q2 = 0.036
----------------- Step  1200000 ----- CPU =   6532.1322 (sec) ----------------
-TotEng   =     -3340.0813 KinEng   =       651.1782 Temp     =       301.7359 
-PotEng   =     -3991.2595 E_bond   =         0.0610 E_angle  =         0.8759 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       802.8447 
-E_coul   =     26946.0749 E_long   =    -31741.1159 Press    =       669.6526 
-Volume   =     11097.8786 
----------------- Step  1205000 ----- CPU =   6557.6493 (sec) ----------------
-TotEng   =     -3332.4495 KinEng   =       651.0410 Temp     =       301.6723 
-PotEng   =     -3983.4905 E_bond   =         0.4455 E_angle  =         1.1936 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       763.4299 
-E_coul   =     26993.6187 E_long   =    -31742.1781 Press    =       -82.3029 
-Volume   =     10933.4293 
----------------- Step  1210000 ----- CPU =   6582.8397 (sec) ----------------
-TotEng   =     -3366.7074 KinEng   =       627.9388 Temp     =       290.9675 
-PotEng   =     -3994.6463 E_bond   =         0.4592 E_angle  =         1.3608 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       760.5754 
-E_coul   =     26986.8920 E_long   =    -31743.9336 Press    =       319.8718 
-Volume   =     10872.3084 
----------------- Step  1215000 ----- CPU =   6608.1520 (sec) ----------------
-TotEng   =     -3348.5612 KinEng   =       630.6632 Temp     =       292.2299 
-PotEng   =     -3979.2245 E_bond   =         0.0912 E_angle  =         0.9799 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       731.4426 
-E_coul   =     27031.9707 E_long   =    -31743.7090 Press    =      -901.7494 
-Volume   =     11192.4103 
----------------- Step  1220000 ----- CPU =   6633.4809 (sec) ----------------
-TotEng   =     -3326.4476 KinEng   =       642.4740 Temp     =       297.7026 
-PotEng   =     -3968.9216 E_bond   =         0.6497 E_angle  =         1.2762 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       730.1579 
-E_coul   =     27040.8864 E_long   =    -31741.8918 Press    =      -414.1583 
-Volume   =     11011.7590 
----------------- Step  1225000 ----- CPU =   6660.3728 (sec) ----------------
-TotEng   =     -3313.4410 KinEng   =       637.1978 Temp     =       295.2578 
-PotEng   =     -3950.6389 E_bond   =         0.1380 E_angle  =         1.6805 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       739.1282 
-E_coul   =     27048.9013 E_long   =    -31740.4869 Press    =      -640.1059 
-Volume   =     11387.1322 
----------------- Step  1230000 ----- CPU =   6687.6387 (sec) ----------------
-TotEng   =     -3341.9089 KinEng   =       646.1536 Temp     =       299.4077 
-PotEng   =     -3988.0625 E_bond   =         0.1589 E_angle  =         1.4546 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       768.3037 
-E_coul   =     26984.5350 E_long   =    -31742.5146 Press    =       158.0704 
-Volume   =     11083.8826 
----------------- Step  1235000 ----- CPU =   6715.0726 (sec) ----------------
-TotEng   =     -3320.9957 KinEng   =       658.7408 Temp     =       305.2402 
-PotEng   =     -3979.7365 E_bond   =         0.2131 E_angle  =         1.0962 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       771.1157 
-E_coul   =     26987.1061 E_long   =    -31739.2675 Press    =       251.7259 
-Volume   =     11075.6234 
----------------- Step  1240000 ----- CPU =   6742.0648 (sec) ----------------
-TotEng   =     -3272.6823 KinEng   =       648.9115 Temp     =       300.6856 
-PotEng   =     -3921.5938 E_bond   =         0.1256 E_angle  =         1.3533 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       734.1112 
-E_coul   =     27083.9984 E_long   =    -31741.1823 Press    =        23.2190 
-Volume   =     11080.3345 
----------------- Step  1245000 ----- CPU =   6769.3455 (sec) ----------------
-TotEng   =     -3325.8414 KinEng   =       616.3810 Temp     =       285.6120 
-PotEng   =     -3942.2224 E_bond   =         0.1924 E_angle  =         2.0046 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       805.6314 
-E_coul   =     26991.9598 E_long   =    -31742.0105 Press    =      1459.0501 
-Volume   =     10851.3297 
----------------- Step  1250000 ----- CPU =   6796.8464 (sec) ----------------
-TotEng   =     -3270.9883 KinEng   =       679.7603 Temp     =       314.9800 
-PotEng   =     -3950.7486 E_bond   =         0.4275 E_angle  =         0.8154 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       735.8884 
-E_coul   =     27052.4303 E_long   =    -31740.3102 Press    =      -113.4267 
-Volume   =     11096.7711 
----------------- Step  1255000 ----- CPU =   6824.5157 (sec) ----------------
-TotEng   =     -3317.5900 KinEng   =       646.1773 Temp     =       299.4186 
-PotEng   =     -3963.7673 E_bond   =         0.2347 E_angle  =         1.8932 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       804.0596 
-E_coul   =     26970.1727 E_long   =    -31740.1274 Press    =       597.8603 
-Volume   =     11215.0282 
----------------- Step  1260000 ----- CPU =   6851.6446 (sec) ----------------
-TotEng   =     -3328.3876 KinEng   =       639.6225 Temp     =       296.3813 
-PotEng   =     -3968.0101 E_bond   =         0.4655 E_angle  =         2.0773 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       752.0611 
-E_coul   =     27016.3441 E_long   =    -31738.9580 Press    =       317.0501 
-Volume   =     10974.9001 
----------------- Step  1265000 ----- CPU =   6878.4535 (sec) ----------------
-TotEng   =     -3229.3986 KinEng   =       673.1428 Temp     =       311.9136 
-PotEng   =     -3902.5414 E_bond   =         0.5949 E_angle  =         1.0042 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       763.2829 
-E_coul   =     27073.9794 E_long   =    -31741.4029 Press    =       661.4470 
-Volume   =     10975.1707 
----------------- Step  1270000 ----- CPU =   6906.1090 (sec) ----------------
-TotEng   =     -3356.8835 KinEng   =       642.7307 Temp     =       297.8216 
-PotEng   =     -3999.6141 E_bond   =         0.2573 E_angle  =         2.3329 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       738.3600 
-E_coul   =     27004.8076 E_long   =    -31745.3720 Press    =      -168.2214 
-Volume   =     10813.7198 
----------------- Step  1275000 ----- CPU =   6933.3259 (sec) ----------------
-TotEng   =     -3281.3893 KinEng   =       639.3542 Temp     =       296.2570 
-PotEng   =     -3920.7436 E_bond   =         0.2269 E_angle  =         2.5395 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       712.4750 
-E_coul   =     27104.6352 E_long   =    -31740.6202 Press    =      -533.3218 
-Volume   =     10989.6413 
----------------- Step  1280000 ----- CPU =   6961.0532 (sec) ----------------
-TotEng   =     -3334.2023 KinEng   =       646.3559 Temp     =       299.5014 
-PotEng   =     -3980.5582 E_bond   =         0.3829 E_angle  =         1.8949 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       745.0273 
-E_coul   =     27014.3144 E_long   =    -31742.1777 Press    =      -150.8644 
-Volume   =     10953.2265 
----------------- Step  1285000 ----- CPU =   6988.4812 (sec) ----------------
-TotEng   =     -3291.0439 KinEng   =       682.5176 Temp     =       316.2576 
-PotEng   =     -3973.5615 E_bond   =         0.5953 E_angle  =         1.4313 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       782.4588 
-E_coul   =     26982.4908 E_long   =    -31740.5377 Press    =       539.4951 
-Volume   =     11085.1183 
----------------- Step  1290000 ----- CPU =   7015.2535 (sec) ----------------
-TotEng   =     -3251.8250 KinEng   =       675.2891 Temp     =       312.9081 
-PotEng   =     -3927.1141 E_bond   =         0.7790 E_angle  =         1.2937 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       747.5115 
-E_coul   =     27064.0975 E_long   =    -31740.7958 Press    =       296.1572 
-Volume   =     11114.1048 
----------------- Step  1295000 ----- CPU =   7042.4952 (sec) ----------------
-TotEng   =     -3353.9002 KinEng   =       642.3720 Temp     =       297.6554 
-PotEng   =     -3996.2721 E_bond   =         0.8201 E_angle  =         0.7600 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       759.9011 
-E_coul   =     26985.0693 E_long   =    -31742.8226 Press    =      -155.4115 
-Volume   =     10922.5982 
-adapt  lambda = 0.65  q1 = -0.156  q2 = 0.039
----------------- Step  1300000 ----- CPU =   7069.5776 (sec) ----------------
-TotEng   =     -3321.4253 KinEng   =       616.1819 Temp     =       285.5197 
-PotEng   =     -3937.6072 E_bond   =         0.7222 E_angle  =         0.9021 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       753.5425 
-E_coul   =     27048.5340 E_long   =    -31741.3080 Press    =        97.0778 
-Volume   =     11066.1574 
----------------- Step  1305000 ----- CPU =   7095.4811 (sec) ----------------
-TotEng   =     -3274.6335 KinEng   =       668.3755 Temp     =       309.7046 
-PotEng   =     -3943.0090 E_bond   =         0.4478 E_angle  =         0.4106 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       742.9049 
-E_coul   =     27053.2858 E_long   =    -31740.0580 Press    =      -203.3015 
-Volume   =     11140.2237 
----------------- Step  1310000 ----- CPU =   7121.3702 (sec) ----------------
-TotEng   =     -3370.2664 KinEng   =       628.2346 Temp     =       291.1045 
-PotEng   =     -3998.5010 E_bond   =         0.5991 E_angle  =         2.0384 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       779.0634 
-E_coul   =     26963.9064 E_long   =    -31744.1083 Press    =       227.3852 
-Volume   =     10996.5411 
----------------- Step  1315000 ----- CPU =   7147.0561 (sec) ----------------
-TotEng   =     -3264.9503 KinEng   =       684.6398 Temp     =       317.2410 
-PotEng   =     -3949.5901 E_bond   =         0.5734 E_angle  =         0.5974 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       742.5418 
-E_coul   =     27047.0065 E_long   =    -31740.3091 Press    =       -53.8572 
-Volume   =     11116.2122 
----------------- Step  1320000 ----- CPU =   7173.1664 (sec) ----------------
-TotEng   =     -3325.3337 KinEng   =       636.7933 Temp     =       295.0704 
-PotEng   =     -3962.1270 E_bond   =         0.2803 E_angle  =         2.0851 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       751.8307 
-E_coul   =     27025.5524 E_long   =    -31741.8756 Press    =      -195.2843 
-Volume   =     11173.1478 
----------------- Step  1325000 ----- CPU =   7200.6221 (sec) ----------------
-TotEng   =     -3300.4001 KinEng   =       639.7867 Temp     =       296.4574 
-PotEng   =     -3940.1868 E_bond   =         0.2963 E_angle  =         1.8925 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       717.5225 
-E_coul   =     27082.1558 E_long   =    -31742.0539 Press    =        50.2610 
-Volume   =     10786.1861 
----------------- Step  1330000 ----- CPU =   7228.1513 (sec) ----------------
-TotEng   =     -3384.0093 KinEng   =       621.2372 Temp     =       287.8622 
-PotEng   =     -4005.2465 E_bond   =         0.8196 E_angle  =         1.5734 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       692.0943 
-E_coul   =     27042.6773 E_long   =    -31742.4111 Press    =     -1875.4813 
-Volume   =     11274.2162 
----------------- Step  1335000 ----- CPU =   7255.2839 (sec) ----------------
-TotEng   =     -3379.5408 KinEng   =       620.2135 Temp     =       287.3878 
-PotEng   =     -3999.7543 E_bond   =         0.7096 E_angle  =         1.2435 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       748.8161 
-E_coul   =     26991.7451 E_long   =    -31742.2687 Press    =      -385.1466 
-Volume   =     11005.2815 
----------------- Step  1340000 ----- CPU =   7282.7850 (sec) ----------------
-TotEng   =     -3342.6837 KinEng   =       615.6947 Temp     =       285.2940 
-PotEng   =     -3958.3785 E_bond   =         1.3046 E_angle  =         0.2929 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       677.7517 
-E_coul   =     27103.2124 E_long   =    -31740.9400 Press    =     -1508.7013 
-Volume   =     11084.7566 
----------------- Step  1345000 ----- CPU =   7310.2420 (sec) ----------------
-TotEng   =     -3254.9318 KinEng   =       641.8017 Temp     =       297.3911 
-PotEng   =     -3896.7335 E_bond   =         0.4114 E_angle  =         1.3944 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       728.5930 
-E_coul   =     27113.6942 E_long   =    -31740.8265 Press    =        85.3338 
-Volume   =     11105.3733 
----------------- Step  1350000 ----- CPU =   7337.9602 (sec) ----------------
-TotEng   =     -3353.8719 KinEng   =       623.4506 Temp     =       288.8878 
-PotEng   =     -3977.3225 E_bond   =         0.3949 E_angle  =         2.2115 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       777.6491 
-E_coul   =     26981.3783 E_long   =    -31738.9563 Press    =       393.6827 
-Volume   =     10803.9330 
----------------- Step  1355000 ----- CPU =   7365.7517 (sec) ----------------
-TotEng   =     -3325.7905 KinEng   =       644.2732 Temp     =       298.5363 
-PotEng   =     -3970.0637 E_bond   =         1.1333 E_angle  =         0.9280 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       762.7748 
-E_coul   =     27005.6327 E_long   =    -31740.5324 Press    =       189.4937 
-Volume   =     10958.5523 
----------------- Step  1360000 ----- CPU =   7393.1114 (sec) ----------------
-TotEng   =     -3217.7528 KinEng   =       665.2754 Temp     =       308.2681 
-PotEng   =     -3883.0283 E_bond   =         0.2456 E_angle  =         2.5143 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       780.8235 
-E_coul   =     27074.7950 E_long   =    -31741.4068 Press    =      1267.1332 
-Volume   =     11096.0444 
----------------- Step  1365000 ----- CPU =   7421.4876 (sec) ----------------
-TotEng   =     -3309.0672 KinEng   =       657.0867 Temp     =       304.4737 
-PotEng   =     -3966.1539 E_bond   =         1.0764 E_angle  =         2.5280 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       747.1531 
-E_coul   =     27026.3574 E_long   =    -31743.2688 Press    =       260.0508 
-Volume   =     10885.6848 
----------------- Step  1370000 ----- CPU =   7448.9055 (sec) ----------------
-TotEng   =     -3275.1721 KinEng   =       633.6952 Temp     =       293.6348 
-PotEng   =     -3908.8673 E_bond   =         0.6948 E_angle  =         1.8737 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       693.2418 
-E_coul   =     27136.3623 E_long   =    -31741.0399 Press    =      -744.9744 
-Volume   =     11058.0309 
----------------- Step  1375000 ----- CPU =   7476.8787 (sec) ----------------
-TotEng   =     -3288.6133 KinEng   =       674.6234 Temp     =       312.5997 
-PotEng   =     -3963.2367 E_bond   =         0.3221 E_angle  =         1.3543 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       755.2978 
-E_coul   =     27022.4542 E_long   =    -31742.6652 Press    =       414.0321 
-Volume   =     10907.3052 
----------------- Step  1380000 ----- CPU =   7504.7890 (sec) ----------------
-TotEng   =     -3300.0933 KinEng   =       657.6485 Temp     =       304.7340 
-PotEng   =     -3957.7418 E_bond   =         1.2502 E_angle  =         2.1792 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       762.7074 
-E_coul   =     27019.1938 E_long   =    -31743.0723 Press    =       496.9406 
-Volume   =     10814.6858 
----------------- Step  1385000 ----- CPU =   7531.7434 (sec) ----------------
-TotEng   =     -3319.5000 KinEng   =       635.0022 Temp     =       294.2404 
-PotEng   =     -3954.5022 E_bond   =         0.5196 E_angle  =         1.3701 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       725.0025 
-E_coul   =     27062.0784 E_long   =    -31743.4728 Press    =      -308.8739 
-Volume   =     11112.3503 
----------------- Step  1390000 ----- CPU =   7559.1348 (sec) ----------------
-TotEng   =     -3318.3020 KinEng   =       643.8400 Temp     =       298.3356 
-PotEng   =     -3962.1420 E_bond   =         1.1680 E_angle  =         1.1490 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       721.4492 
-E_coul   =     27054.9531 E_long   =    -31740.8614 Press    =      -473.0017 
-Volume   =     10942.5218 
----------------- Step  1395000 ----- CPU =   7586.5811 (sec) ----------------
-TotEng   =     -3239.3674 KinEng   =       643.7258 Temp     =       298.2827 
-PotEng   =     -3883.0932 E_bond   =         0.2258 E_angle  =         1.4860 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       680.9650 
-E_coul   =     27175.4138 E_long   =    -31741.1838 Press    =      -839.8894 
-Volume   =     11113.0638 
-adapt  lambda = 0.7  q1 = -0.168  q2 = 0.042
----------------- Step  1400000 ----- CPU =   7613.7431 (sec) ----------------
-TotEng   =     -3337.7955 KinEng   =       637.1956 Temp     =       295.2568 
-PotEng   =     -3974.9912 E_bond   =         0.8375 E_angle  =         1.7703 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       770.1046 
-E_coul   =     26993.2408 E_long   =    -31740.9443 Press    =       349.6955 
-Volume   =     10980.2158 
----------------- Step  1405000 ----- CPU =   7639.9649 (sec) ----------------
-TotEng   =     -3295.4581 KinEng   =       641.5477 Temp     =       297.2734 
-PotEng   =     -3937.0059 E_bond   =         1.0666 E_angle  =         0.9415 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       734.1260 
-E_coul   =     27069.7397 E_long   =    -31742.8797 Press    =       372.2692 
-Volume   =     10779.2018 
----------------- Step  1410000 ----- CPU =   7666.0652 (sec) ----------------
-TotEng   =     -3262.0895 KinEng   =       653.9556 Temp     =       303.0229 
-PotEng   =     -3916.0451 E_bond   =         0.5347 E_angle  =         1.5145 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       728.7181 
-E_coul   =     27094.0218 E_long   =    -31740.8342 Press    =      -258.1934 
-Volume   =     11108.8752 
----------------- Step  1415000 ----- CPU =   7691.9044 (sec) ----------------
-TotEng   =     -3246.9479 KinEng   =       666.6781 Temp     =       308.9181 
-PotEng   =     -3913.6260 E_bond   =         0.6594 E_angle  =         2.6786 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       717.0275 
-E_coul   =     27107.2779 E_long   =    -31741.2694 Press    =       -10.4779 
-Volume   =     10979.6389 
----------------- Step  1420000 ----- CPU =   7718.3640 (sec) ----------------
-TotEng   =     -3272.3248 KinEng   =       686.1649 Temp     =       317.9477 
-PotEng   =     -3958.4898 E_bond   =         0.9351 E_angle  =         1.2596 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       765.2028 
-E_coul   =     27017.2667 E_long   =    -31743.1540 Press    =       417.9996 
-Volume   =     11046.4489 
----------------- Step  1425000 ----- CPU =   7746.2967 (sec) ----------------
-TotEng   =     -3325.6657 KinEng   =       624.9324 Temp     =       289.5744 
-PotEng   =     -3950.5981 E_bond   =         0.2500 E_angle  =         1.8376 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       735.3781 
-E_coul   =     27054.8231 E_long   =    -31742.8868 Press    =       428.9249 
-Volume   =     10659.0913 
----------------- Step  1430000 ----- CPU =   7773.6047 (sec) ----------------
-TotEng   =     -3258.6240 KinEng   =       670.8535 Temp     =       310.8528 
-PotEng   =     -3929.4775 E_bond   =         0.5970 E_angle  =         0.9294 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       731.1838 
-E_coul   =     27078.8052 E_long   =    -31740.9930 Press    =      -293.1907 
-Volume   =     11318.5857 
----------------- Step  1435000 ----- CPU =   7801.1324 (sec) ----------------
-TotEng   =     -3342.8828 KinEng   =       614.9354 Temp     =       284.9421 
-PotEng   =     -3957.8181 E_bond   =         0.8371 E_angle  =         0.6746 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       730.8162 
-E_coul   =     27053.6670 E_long   =    -31743.8130 Press    =       418.5909 
-Volume   =     10642.6422 
----------------- Step  1440000 ----- CPU =   7828.9273 (sec) ----------------
-TotEng   =     -3259.5780 KinEng   =       633.6444 Temp     =       293.6113 
-PotEng   =     -3893.2224 E_bond   =         1.8787 E_angle  =         0.7920 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       712.9942 
-E_coul   =     27134.2148 E_long   =    -31743.1021 Press    =       -33.5964 
-Volume   =     11150.5285 
----------------- Step  1445000 ----- CPU =   7856.7135 (sec) ----------------
-TotEng   =     -3318.8487 KinEng   =       656.4507 Temp     =       304.1790 
-PotEng   =     -3975.2994 E_bond   =         0.5759 E_angle  =         0.6426 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       745.3072 
-E_coul   =     27019.3479 E_long   =    -31741.1729 Press    =      -119.3736 
-Volume   =     11075.0817 
----------------- Step  1450000 ----- CPU =   7884.0803 (sec) ----------------
-TotEng   =     -3328.2958 KinEng   =       659.7781 Temp     =       305.7208 
-PotEng   =     -3988.0739 E_bond   =         1.2488 E_angle  =         2.2241 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       738.2080 
-E_coul   =     27010.1902 E_long   =    -31739.9450 Press    =      -641.6638 
-Volume   =     11073.6466 
----------------- Step  1455000 ----- CPU =   7911.1412 (sec) ----------------
-TotEng   =     -3328.6969 KinEng   =       653.2047 Temp     =       302.6749 
-PotEng   =     -3981.9016 E_bond   =         0.7461 E_angle  =         1.9842 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       747.7060 
-E_coul   =     27011.9628 E_long   =    -31744.3007 Press    =      -100.6374 
-Volume   =     10926.9422 
----------------- Step  1460000 ----- CPU =   7938.6505 (sec) ----------------
-TotEng   =     -3263.7893 KinEng   =       631.4495 Temp     =       292.5942 
-PotEng   =     -3895.2388 E_bond   =         0.4090 E_angle  =         1.2068 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       782.5716 
-E_coul   =     27063.7415 E_long   =    -31743.1678 Press    =       950.0470 
-Volume   =     11196.3940 
----------------- Step  1465000 ----- CPU =   7965.5022 (sec) ----------------
-TotEng   =     -3342.7870 KinEng   =       625.7111 Temp     =       289.9352 
-PotEng   =     -3968.4981 E_bond   =         0.7276 E_angle  =         1.7130 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       749.1035 
-E_coul   =     27023.0020 E_long   =    -31743.0442 Press    =        35.5848 
-Volume   =     10906.6911 
----------------- Step  1470000 ----- CPU =   7992.9626 (sec) ----------------
-TotEng   =     -3278.4986 KinEng   =       630.0354 Temp     =       291.9390 
-PotEng   =     -3908.5339 E_bond   =         0.7919 E_angle  =         1.7751 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       744.7906 
-E_coul   =     27084.3975 E_long   =    -31740.2891 Press    =      -317.5109 
-Volume   =     11427.1024 
----------------- Step  1475000 ----- CPU =   8021.1302 (sec) ----------------
-TotEng   =     -3380.6273 KinEng   =       639.3194 Temp     =       296.2409 
-PotEng   =     -4019.9467 E_bond   =         0.5352 E_angle  =         2.7005 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       815.9826 
-E_coul   =     26899.6283 E_long   =    -31738.7933 Press    =       447.1146 
-Volume   =     11230.3227 
----------------- Step  1480000 ----- CPU =   8048.5231 (sec) ----------------
-TotEng   =     -3414.8441 KinEng   =       626.6257 Temp     =       290.3590 
-PotEng   =     -4041.4698 E_bond   =         0.2896 E_angle  =         2.5661 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       791.4202 
-E_coul   =     26908.0253 E_long   =    -31743.7711 Press    =       556.1708 
-Volume   =     10866.7661 
----------------- Step  1485000 ----- CPU =   8075.9378 (sec) ----------------
-TotEng   =     -3296.4528 KinEng   =       658.8590 Temp     =       305.2949 
-PotEng   =     -3955.3118 E_bond   =         1.3459 E_angle  =         0.9571 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       793.0921 
-E_coul   =     26990.9891 E_long   =    -31741.6960 Press    =      1448.8294 
-Volume   =     10806.8348 
----------------- Step  1490000 ----- CPU =   8103.6033 (sec) ----------------
-TotEng   =     -3283.4419 KinEng   =       668.7475 Temp     =       309.8770 
-PotEng   =     -3952.1894 E_bond   =         1.2833 E_angle  =         2.2137 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       740.2051 
-E_coul   =     27046.5012 E_long   =    -31742.3927 Press    =       628.9855 
-Volume   =     10718.0288 
----------------- Step  1495000 ----- CPU =   8131.3398 (sec) ----------------
-TotEng   =     -3249.3485 KinEng   =       652.1038 Temp     =       302.1648 
-PotEng   =     -3901.4523 E_bond   =         0.7830 E_angle  =         1.3550 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       748.8364 
-E_coul   =     27089.7113 E_long   =    -31742.1380 Press    =       130.3557 
-Volume   =     11122.7210 
-adapt  lambda = 0.75  q1 = -0.18  q2 = 0.045
----------------- Step  1500000 ----- CPU =   8158.7206 (sec) ----------------
-TotEng   =     -3345.1650 KinEng   =       632.5554 Temp     =       293.1066 
-PotEng   =     -3977.7203 E_bond   =         0.5328 E_angle  =         1.2104 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       743.8100 
-E_coul   =     27021.6915 E_long   =    -31744.9649 Press    =       185.6905 
-Volume   =     10827.0834 
----------------- Step  1505000 ----- CPU =   8184.6527 (sec) ----------------
-TotEng   =     -3356.8611 KinEng   =       638.5133 Temp     =       295.8674 
-PotEng   =     -3995.3744 E_bond   =         0.3164 E_angle  =         1.4629 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       750.4904 
-E_coul   =     26994.2269 E_long   =    -31741.8709 Press    =      -274.9885 
-Volume   =     11011.3832 
----------------- Step  1510000 ----- CPU =   8210.3296 (sec) ----------------
-TotEng   =     -3264.7092 KinEng   =       657.5692 Temp     =       304.6973 
-PotEng   =     -3922.2784 E_bond   =         0.3041 E_angle  =         2.4702 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       706.2806 
-E_coul   =     27111.5082 E_long   =    -31742.8414 Press    =      -187.9682 
-Volume   =     10927.1372 
----------------- Step  1515000 ----- CPU =   8235.8421 (sec) ----------------
-TotEng   =     -3339.9994 KinEng   =       626.8422 Temp     =       290.4593 
-PotEng   =     -3966.8416 E_bond   =         0.5534 E_angle  =         2.0982 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       744.8584 
-E_coul   =     27026.1277 E_long   =    -31740.4793 Press    =       100.8718 
-Volume   =     10840.9880 
----------------- Step  1520000 ----- CPU =   8261.7904 (sec) ----------------
-TotEng   =     -3272.2512 KinEng   =       642.9603 Temp     =       297.9280 
-PotEng   =     -3915.2115 E_bond   =         1.2007 E_angle  =         1.3120 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       772.5660 
-E_coul   =     27052.8958 E_long   =    -31743.1859 Press    =       823.5532 
-Volume   =     11016.7914 
----------------- Step  1525000 ----- CPU =   8289.5561 (sec) ----------------
-TotEng   =     -3321.9500 KinEng   =       643.5047 Temp     =       298.1802 
-PotEng   =     -3965.4547 E_bond   =         0.5927 E_angle  =         0.3605 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       804.0272 
-E_coul   =     26971.4148 E_long   =    -31741.8498 Press    =       772.5237 
-Volume   =     11110.3218 
----------------- Step  1530000 ----- CPU =   8317.6469 (sec) ----------------
-TotEng   =     -3360.6554 KinEng   =       636.2195 Temp     =       294.8045 
-PotEng   =     -3996.8750 E_bond   =         0.7981 E_angle  =         0.5705 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       765.3867 
-E_coul   =     26980.3214 E_long   =    -31743.9517 Press    =      -152.3108 
-Volume   =     11006.4919 
----------------- Step  1535000 ----- CPU =   8344.7965 (sec) ----------------
-TotEng   =     -3313.1967 KinEng   =       666.6414 Temp     =       308.9011 
-PotEng   =     -3979.8381 E_bond   =         1.1262 E_angle  =         0.9562 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       736.8698 
-E_coul   =     27023.3331 E_long   =    -31742.1234 Press    =      -408.2659 
-Volume   =     11068.0187 
----------------- Step  1540000 ----- CPU =   8372.5150 (sec) ----------------
-TotEng   =     -3237.3802 KinEng   =       658.2338 Temp     =       305.0052 
-PotEng   =     -3895.6140 E_bond   =         0.4659 E_angle  =         2.7845 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       665.5999 
-E_coul   =     27173.4730 E_long   =    -31737.9372 Press    =      -736.6780 
-Volume   =     10898.2196 
----------------- Step  1545000 ----- CPU =   8400.3663 (sec) ----------------
-TotEng   =     -3307.2401 KinEng   =       623.6958 Temp     =       289.0014 
-PotEng   =     -3930.9359 E_bond   =         1.3150 E_angle  =         1.6111 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       755.5992 
-E_coul   =     27052.9134 E_long   =    -31742.3747 Press    =       781.1830 
-Volume   =     10805.5328 
----------------- Step  1550000 ----- CPU =   8427.5006 (sec) ----------------
-TotEng   =     -3320.8660 KinEng   =       638.9799 Temp     =       296.0836 
-PotEng   =     -3959.8460 E_bond   =         0.6301 E_angle  =         2.1943 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       717.7784 
-E_coul   =     27060.8622 E_long   =    -31741.3109 Press    =      -538.9203 
-Volume   =     10821.1122 
----------------- Step  1555000 ----- CPU =   8454.6598 (sec) ----------------
-TotEng   =     -3265.6755 KinEng   =       664.3541 Temp     =       307.8412 
-PotEng   =     -3930.0296 E_bond   =         0.4226 E_angle  =         1.9918 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       724.9651 
-E_coul   =     27084.8721 E_long   =    -31742.2811 Press    =      -102.8115 
-Volume   =     10907.7282 
----------------- Step  1560000 ----- CPU =   8482.0728 (sec) ----------------
-TotEng   =     -3273.1593 KinEng   =       646.0304 Temp     =       299.3506 
-PotEng   =     -3919.1897 E_bond   =         1.1588 E_angle  =         1.1648 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       740.6872 
-E_coul   =     27078.6705 E_long   =    -31740.8711 Press    =       -80.2086 
-Volume   =     11024.3450 
----------------- Step  1565000 ----- CPU =   8509.7071 (sec) ----------------
-TotEng   =     -3270.6208 KinEng   =       653.2085 Temp     =       302.6767 
-PotEng   =     -3923.8292 E_bond   =         0.2792 E_angle  =         2.7830 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       777.6908 
-E_coul   =     27037.1409 E_long   =    -31741.7231 Press    =       876.2949 
-Volume   =     10910.6870 
----------------- Step  1570000 ----- CPU =   8536.8010 (sec) ----------------
-TotEng   =     -3325.9349 KinEng   =       646.3388 Temp     =       299.4935 
-PotEng   =     -3972.2736 E_bond   =         0.7875 E_angle  =         0.5667 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       787.1741 
-E_coul   =     26982.3365 E_long   =    -31743.1385 Press    =       425.8262 
-Volume   =     11124.1749 
----------------- Step  1575000 ----- CPU =   8563.9276 (sec) ----------------
-TotEng   =     -3311.5706 KinEng   =       642.8058 Temp     =       297.8564 
-PotEng   =     -3954.3764 E_bond   =         0.6817 E_angle  =         0.7578 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       688.0048 
-E_coul   =     27096.4970 E_long   =    -31740.3177 Press    =     -1382.2522 
-Volume   =     11027.7746 
----------------- Step  1580000 ----- CPU =   8591.4251 (sec) ----------------
-TotEng   =     -3281.9540 KinEng   =       684.2291 Temp     =       317.0507 
-PotEng   =     -3966.1831 E_bond   =         0.5997 E_angle  =         0.7839 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       728.0730 
-E_coul   =     27043.3525 E_long   =    -31738.9923 Press    =      -779.9540 
-Volume   =     11213.6112 
----------------- Step  1585000 ----- CPU =   8619.6780 (sec) ----------------
-TotEng   =     -3242.8287 KinEng   =       648.0810 Temp     =       300.3008 
-PotEng   =     -3890.9097 E_bond   =         0.7124 E_angle  =         0.5087 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       662.8121 
-E_coul   =     27185.8677 E_long   =    -31740.8105 Press    =     -1184.0377 
-Volume   =     11293.3578 
----------------- Step  1590000 ----- CPU =   8647.2071 (sec) ----------------
-TotEng   =     -3277.3748 KinEng   =       666.6508 Temp     =       308.9054 
-PotEng   =     -3944.0256 E_bond   =         0.1946 E_angle  =         0.5970 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       721.9631 
-E_coul   =     27075.3094 E_long   =    -31742.0898 Press    =      -449.0253 
-Volume   =     11087.0834 
----------------- Step  1595000 ----- CPU =   8674.7155 (sec) ----------------
-TotEng   =     -3263.4050 KinEng   =       649.7336 Temp     =       301.0665 
-PotEng   =     -3913.1386 E_bond   =         0.8400 E_angle  =         2.7077 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       724.8821 
-E_coul   =     27100.9041 E_long   =    -31742.4725 Press    =       126.2520 
-Volume   =     10877.9606 
-adapt  lambda = 0.8  q1 = -0.192  q2 = 0.048
----------------- Step  1600000 ----- CPU =   8702.1745 (sec) ----------------
-TotEng   =     -3250.7396 KinEng   =       669.7291 Temp     =       310.3318 
-PotEng   =     -3920.4687 E_bond   =         0.6962 E_angle  =         0.7018 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       650.5556 
-E_coul   =     27171.2796 E_long   =    -31743.7019 Press    =     -1665.9809 
-Volume   =     11195.9641 
----------------- Step  1605000 ----- CPU =   8728.1059 (sec) ----------------
-TotEng   =     -3282.0729 KinEng   =       666.3034 Temp     =       308.7445 
-PotEng   =     -3948.3763 E_bond   =         0.2207 E_angle  =         0.9340 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       745.0397 
-E_coul   =     27048.7321 E_long   =    -31743.3027 Press    =       245.5216 
-Volume   =     10827.5646 
----------------- Step  1610000 ----- CPU =   8754.0132 (sec) ----------------
-TotEng   =     -3220.3464 KinEng   =       688.0942 Temp     =       318.8416 
-PotEng   =     -3908.4407 E_bond   =         0.6464 E_angle  =         1.0090 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       691.5504 
-E_coul   =     27140.8921 E_long   =    -31742.5385 Press    =      -583.0791 
-Volume   =     11056.1303 
----------------- Step  1615000 ----- CPU =   8780.1919 (sec) ----------------
-TotEng   =     -3297.6174 KinEng   =       656.5300 Temp     =       304.2158 
-PotEng   =     -3954.1475 E_bond   =         0.8971 E_angle  =         0.5458 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       745.6595 
-E_coul   =     27041.0626 E_long   =    -31742.3124 Press    =       179.0412 
-Volume   =     10993.8499 
----------------- Step  1620000 ----- CPU =   8805.9566 (sec) ----------------
-TotEng   =     -3338.7885 KinEng   =       607.4102 Temp     =       281.4552 
-PotEng   =     -3946.1987 E_bond   =         0.9123 E_angle  =         2.1515 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       744.5335 
-E_coul   =     27043.0688 E_long   =    -31736.8648 Press    =      -241.5570 
-Volume   =     11227.9030 
----------------- Step  1625000 ----- CPU =   8832.8488 (sec) ----------------
-TotEng   =     -3294.0897 KinEng   =       624.5277 Temp     =       289.3869 
-PotEng   =     -3918.6173 E_bond   =         0.2604 E_angle  =         2.2712 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       737.7590 
-E_coul   =     27082.0292 E_long   =    -31740.9371 Press    =       -47.3053 
-Volume   =     11112.4614 
----------------- Step  1630000 ----- CPU =   8861.0426 (sec) ----------------
-TotEng   =     -3317.2526 KinEng   =       642.2928 Temp     =       297.6187 
-PotEng   =     -3959.5454 E_bond   =         1.7470 E_angle  =         1.2989 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       737.7558 
-E_coul   =     27041.5839 E_long   =    -31741.9311 Press    =      -365.1603 
-Volume   =     11121.2676 
----------------- Step  1635000 ----- CPU =   8888.7190 (sec) ----------------
-TotEng   =     -3356.6019 KinEng   =       642.8444 Temp     =       297.8743 
-PotEng   =     -3999.4463 E_bond   =         0.2590 E_angle  =         1.2884 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       689.5352 
-E_coul   =     27051.3760 E_long   =    -31741.9049 Press    =     -1660.4330 
-Volume   =     11119.5193 
----------------- Step  1640000 ----- CPU =   8916.5475 (sec) ----------------
-TotEng   =     -3274.0205 KinEng   =       614.2550 Temp     =       284.6268 
-PotEng   =     -3888.2754 E_bond   =         0.5851 E_angle  =         1.1279 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       768.7373 
-E_coul   =     27084.8478 E_long   =    -31743.5735 Press    =       911.0706 
-Volume   =     11080.2210 
----------------- Step  1645000 ----- CPU =   8944.0001 (sec) ----------------
-TotEng   =     -3326.1006 KinEng   =       656.0583 Temp     =       303.9972 
-PotEng   =     -3982.1589 E_bond   =         0.7088 E_angle  =         0.6643 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       709.3621 
-E_coul   =     27052.5062 E_long   =    -31745.4002 Press    =      -765.8215 
-Volume   =     10948.6464 
----------------- Step  1650000 ----- CPU =   8971.2351 (sec) ----------------
-TotEng   =     -3326.9195 KinEng   =       640.8257 Temp     =       296.9389 
-PotEng   =     -3967.7452 E_bond   =         2.1768 E_angle  =         0.5854 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       770.2798 
-E_coul   =     26999.9878 E_long   =    -31740.7750 Press    =      1164.6287 
-Volume   =     10668.2662 
----------------- Step  1655000 ----- CPU =   8999.2594 (sec) ----------------
-TotEng   =     -3294.1071 KinEng   =       671.5255 Temp     =       311.1642 
-PotEng   =     -3965.6326 E_bond   =         1.7074 E_angle  =         1.7516 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       715.8796 
-E_coul   =     27057.2758 E_long   =    -31742.2470 Press    =      -703.7251 
-Volume   =     10975.0455 
----------------- Step  1660000 ----- CPU =   9027.0375 (sec) ----------------
-TotEng   =     -3283.6380 KinEng   =       679.8785 Temp     =       315.0347 
-PotEng   =     -3963.5165 E_bond   =         0.5767 E_angle  =         1.6123 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       756.0242 
-E_coul   =     27020.3325 E_long   =    -31742.0622 Press    =       459.7210 
-Volume   =     10962.7621 
----------------- Step  1665000 ----- CPU =   9054.4130 (sec) ----------------
-TotEng   =     -3376.6616 KinEng   =       618.8926 Temp     =       286.7758 
-PotEng   =     -3995.5542 E_bond   =         2.1128 E_angle  =         1.2483 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       710.5957 
-E_coul   =     27032.5741 E_long   =    -31742.0851 Press    =     -1623.8570 
-Volume   =     11178.8228 
----------------- Step  1670000 ----- CPU =   9081.8358 (sec) ----------------
-TotEng   =     -3322.2957 KinEng   =       627.3250 Temp     =       290.6831 
-PotEng   =     -3949.6207 E_bond   =         1.0414 E_angle  =         2.0675 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       693.1752 
-E_coul   =     27096.1217 E_long   =    -31742.0264 Press    =     -1104.9030 
-Volume   =     11131.2431 
----------------- Step  1675000 ----- CPU =   9109.5433 (sec) ----------------
-TotEng   =     -3386.8801 KinEng   =       656.4844 Temp     =       304.1946 
-PotEng   =     -4043.3645 E_bond   =         0.8850 E_angle  =         3.7450 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       816.4161 
-E_coul   =     26877.9055 E_long   =    -31742.3161 Press    =       819.2238 
-Volume   =     10749.2476 
----------------- Step  1680000 ----- CPU =   9136.6909 (sec) ----------------
-TotEng   =     -3291.9874 KinEng   =       670.2096 Temp     =       310.5544 
-PotEng   =     -3962.1969 E_bond   =         1.2786 E_angle  =         1.6475 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       755.1291 
-E_coul   =     27020.4145 E_long   =    -31740.6667 Press    =       -11.7377 
-Volume   =     11114.0334 
----------------- Step  1685000 ----- CPU =   9163.9512 (sec) ----------------
-TotEng   =     -3289.1361 KinEng   =       643.7646 Temp     =       298.3006 
-PotEng   =     -3932.9006 E_bond   =         1.7181 E_angle  =         3.6054 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       747.0999 
-E_coul   =     27056.5379 E_long   =    -31741.8620 Press    =       388.2544 
-Volume   =     10712.9806 
----------------- Step  1690000 ----- CPU =   9191.2235 (sec) ----------------
-TotEng   =     -3353.9799 KinEng   =       638.0864 Temp     =       295.6696 
-PotEng   =     -3992.0663 E_bond   =         1.1169 E_angle  =         2.3642 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       722.3010 
-E_coul   =     27028.8012 E_long   =    -31746.6496 Press    =      -709.9731 
-Volume   =     10816.0977 
----------------- Step  1695000 ----- CPU =   9220.2629 (sec) ----------------
-TotEng   =     -3299.5345 KinEng   =       641.1494 Temp     =       297.0889 
-PotEng   =     -3940.6839 E_bond   =         2.5632 E_angle  =         1.8462 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       717.1720 
-E_coul   =     27081.5186 E_long   =    -31743.7840 Press    =      -680.7639 
-Volume   =     11177.7932 
-adapt  lambda = 0.85  q1 = -0.204  q2 = 0.051
----------------- Step  1700000 ----- CPU =   9247.4453 (sec) ----------------
-TotEng   =     -3344.4979 KinEng   =       586.8425 Temp     =       271.9247 
-PotEng   =     -3931.3404 E_bond   =         2.4986 E_angle  =         1.8795 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       801.9996 
-E_coul   =     27005.2915 E_long   =    -31743.0095 Press    =      1134.7106 
-Volume   =     11144.1215 
----------------- Step  1705000 ----- CPU =   9272.9179 (sec) ----------------
-TotEng   =     -3273.0570 KinEng   =       630.2335 Temp     =       292.0308 
-PotEng   =     -3903.2905 E_bond   =         1.3093 E_angle  =         3.7181 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       699.3591 
-E_coul   =     27130.2550 E_long   =    -31737.9319 Press    =      -468.9740 
-Volume   =     11040.7881 
----------------- Step  1710000 ----- CPU =   9298.6768 (sec) ----------------
-TotEng   =     -3341.6943 KinEng   =       651.7198 Temp     =       301.9869 
-PotEng   =     -3993.4141 E_bond   =         3.2876 E_angle  =         1.2335 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       787.9507 
-E_coul   =     26956.2686 E_long   =    -31742.1545 Press    =       382.8114 
-Volume   =     10897.0774 
----------------- Step  1715000 ----- CPU =   9324.3202 (sec) ----------------
-TotEng   =     -3314.9907 KinEng   =       632.0179 Temp     =       292.8576 
-PotEng   =     -3947.0086 E_bond   =         2.1843 E_angle  =         1.0760 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       708.2481 
-E_coul   =     27083.6446 E_long   =    -31742.1616 Press    =      -840.4753 
-Volume   =     11197.1165 
----------------- Step  1720000 ----- CPU =   9350.0811 (sec) ----------------
-TotEng   =     -3291.1433 KinEng   =       638.3287 Temp     =       295.7819 
-PotEng   =     -3929.4720 E_bond   =         0.3611 E_angle  =         2.6361 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       778.9819 
-E_coul   =     27028.7016 E_long   =    -31740.1527 Press    =      1100.0247 
-Volume   =     10831.9532 
----------------- Step  1725000 ----- CPU =   9377.7019 (sec) ----------------
-TotEng   =     -3265.3700 KinEng   =       644.0159 Temp     =       298.4171 
-PotEng   =     -3909.3859 E_bond   =         1.0543 E_angle  =         2.0693 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       730.2585 
-E_coul   =     27097.7846 E_long   =    -31740.5527 Press    =       248.2863 
-Volume   =     10970.8985 
----------------- Step  1730000 ----- CPU =   9404.3579 (sec) ----------------
-TotEng   =     -3321.6739 KinEng   =       650.0304 Temp     =       301.2041 
-PotEng   =     -3971.7043 E_bond   =         1.1326 E_angle  =         0.9370 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       776.6267 
-E_coul   =     26991.9536 E_long   =    -31742.3543 Press    =       370.9957 
-Volume   =     11052.4194 
----------------- Step  1735000 ----- CPU =   9431.9990 (sec) ----------------
-TotEng   =     -3279.8672 KinEng   =       658.1066 Temp     =       304.9463 
-PotEng   =     -3937.9738 E_bond   =         0.6331 E_angle  =         2.8110 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       721.0743 
-E_coul   =     27079.3388 E_long   =    -31741.8309 Press    =         6.1742 
-Volume   =     10872.5133 
----------------- Step  1740000 ----- CPU =   9459.8451 (sec) ----------------
-TotEng   =     -3318.6969 KinEng   =       612.6673 Temp     =       283.8911 
-PotEng   =     -3931.3641 E_bond   =         1.1874 E_angle  =         2.8012 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       791.2208 
-E_coul   =     27014.5620 E_long   =    -31741.1356 Press    =       961.6831 
-Volume   =     11010.1971 
----------------- Step  1745000 ----- CPU =   9487.1572 (sec) ----------------
-TotEng   =     -3286.2267 KinEng   =       643.8020 Temp     =       298.3180 
-PotEng   =     -3930.0287 E_bond   =         0.3156 E_angle  =         1.2917 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       727.8600 
-E_coul   =     27084.3277 E_long   =    -31743.8237 Press    =      -125.4353 
-Volume   =     10923.9773 
----------------- Step  1750000 ----- CPU =   9515.5625 (sec) ----------------
-TotEng   =     -3233.5847 KinEng   =       671.0918 Temp     =       310.9632 
-PotEng   =     -3904.6765 E_bond   =         0.9461 E_angle  =         0.5587 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       671.9153 
-E_coul   =     27163.9139 E_long   =    -31742.0105 Press    =      -830.8400 
-Volume   =     10740.4021 
----------------- Step  1755000 ----- CPU =   9543.4076 (sec) ----------------
-TotEng   =     -3361.0623 KinEng   =       631.6734 Temp     =       292.6980 
-PotEng   =     -3992.7357 E_bond   =         0.5241 E_angle  =         1.6114 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       773.5886 
-E_coul   =     26974.7243 E_long   =    -31743.1841 Press    =       740.8877 
-Volume   =     10694.8199 
----------------- Step  1760000 ----- CPU =   9570.8720 (sec) ----------------
-TotEng   =     -3262.8649 KinEng   =       670.6155 Temp     =       310.7426 
-PotEng   =     -3933.4804 E_bond   =         0.6504 E_angle  =         2.1297 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       744.7037 
-E_coul   =     27059.4850 E_long   =    -31740.4492 Press    =         4.1460 
-Volume   =     11084.2632 
----------------- Step  1765000 ----- CPU =   9598.6363 (sec) ----------------
-TotEng   =     -3362.1902 KinEng   =       630.6838 Temp     =       292.2394 
-PotEng   =     -3992.8740 E_bond   =         1.7642 E_angle  =         0.5810 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       746.7664 
-E_coul   =     26998.4100 E_long   =    -31740.3957 Press    =        41.2656 
-Volume   =     10831.5999 
----------------- Step  1770000 ----- CPU =   9625.9463 (sec) ----------------
-TotEng   =     -3242.7814 KinEng   =       661.5622 Temp     =       306.5475 
-PotEng   =     -3904.3437 E_bond   =         0.7333 E_angle  =         2.0189 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       742.6969 
-E_coul   =     27091.4457 E_long   =    -31741.2385 Press    =       270.7477 
-Volume   =     11088.5169 
----------------- Step  1775000 ----- CPU =   9653.4704 (sec) ----------------
-TotEng   =     -3361.7576 KinEng   =       619.0674 Temp     =       286.8567 
-PotEng   =     -3980.8250 E_bond   =         2.0874 E_angle  =         0.8092 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       763.3002 
-E_coul   =     26995.3575 E_long   =    -31742.3793 Press    =       367.5126 
-Volume   =     10839.2946 
----------------- Step  1780000 ----- CPU =   9681.2595 (sec) ----------------
-TotEng   =     -3343.1413 KinEng   =       648.5328 Temp     =       300.5101 
-PotEng   =     -3991.6741 E_bond   =         1.2073 E_angle  =         3.4880 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       794.7658 
-E_coul   =     26954.4497 E_long   =    -31745.5849 Press    =       941.5814 
-Volume   =     10790.8135 
----------------- Step  1785000 ----- CPU =   9709.1289 (sec) ----------------
-TotEng   =     -3306.5713 KinEng   =       620.1236 Temp     =       287.3462 
-PotEng   =     -3926.6949 E_bond   =         1.0278 E_angle  =         2.6185 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       746.2431 
-E_coul   =     27064.4789 E_long   =    -31741.0633 Press    =      -131.3086 
-Volume   =     11277.2418 
----------------- Step  1790000 ----- CPU =   9736.1426 (sec) ----------------
-TotEng   =     -3305.3248 KinEng   =       620.9530 Temp     =       287.7305 
-PotEng   =     -3926.2778 E_bond   =         1.1949 E_angle  =         2.2597 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       681.4636 
-E_coul   =     27133.2054 E_long   =    -31744.4014 Press    =      -975.6871 
-Volume   =     10950.7282 
----------------- Step  1795000 ----- CPU =   9763.6369 (sec) ----------------
-TotEng   =     -3301.2212 KinEng   =       652.6189 Temp     =       302.4035 
-PotEng   =     -3953.8401 E_bond   =         2.2973 E_angle  =         1.0103 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       762.8615 
-E_coul   =     27024.2921 E_long   =    -31744.3013 Press    =       352.5576 
-Volume   =     11005.2270 
-adapt  lambda = 0.9  q1 = -0.216  q2 = 0.054
----------------- Step  1800000 ----- CPU =   9791.2685 (sec) ----------------
-TotEng   =     -3379.3908 KinEng   =       634.7985 Temp     =       294.1460 
-PotEng   =     -4014.1893 E_bond   =         2.4179 E_angle  =         0.3965 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       766.2167 
-E_coul   =     26961.5596 E_long   =    -31744.7800 Press    =       -49.4832 
-Volume   =     10941.0018 
----------------- Step  1805000 ----- CPU =   9817.5833 (sec) ----------------
-TotEng   =     -3243.2770 KinEng   =       677.0118 Temp     =       313.7064 
-PotEng   =     -3920.2887 E_bond   =         2.3630 E_angle  =         1.4040 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       785.8503 
-E_coul   =     27033.0973 E_long   =    -31743.0033 Press    =      1193.9034 
-Volume   =     10913.4504 
----------------- Step  1810000 ----- CPU =   9843.1415 (sec) ----------------
-TotEng   =     -3288.7390 KinEng   =       672.7867 Temp     =       311.7486 
-PotEng   =     -3961.5257 E_bond   =         1.9466 E_angle  =         1.1726 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       762.9870 
-E_coul   =     27016.2302 E_long   =    -31743.8622 Press    =       545.1610 
-Volume   =     10965.1848 
----------------- Step  1815000 ----- CPU =   9868.7161 (sec) ----------------
-TotEng   =     -3269.9450 KinEng   =       646.6111 Temp     =       299.6196 
-PotEng   =     -3916.5561 E_bond   =         1.6205 E_angle  =         1.5431 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       678.7666 
-E_coul   =     27142.5356 E_long   =    -31741.0219 Press    =     -1339.4612 
-Volume   =     11202.6310 
----------------- Step  1820000 ----- CPU =   9894.3465 (sec) ----------------
-TotEng   =     -3294.4987 KinEng   =       660.3231 Temp     =       305.9734 
-PotEng   =     -3954.8218 E_bond   =         0.6606 E_angle  =         1.4983 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       731.6073 
-E_coul   =     27052.1608 E_long   =    -31740.7488 Press    =      -824.0696 
-Volume   =     11385.3813 
----------------- Step  1825000 ----- CPU =   9921.3560 (sec) ----------------
-TotEng   =     -3357.1672 KinEng   =       631.8538 Temp     =       292.7816 
-PotEng   =     -3989.0210 E_bond   =         1.7848 E_angle  =         1.5751 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       805.3779 
-E_coul   =     26943.1130 E_long   =    -31740.8718 Press    =      1065.9162 
-Volume   =     10859.5895 
----------------- Step  1830000 ----- CPU =   9949.0659 (sec) ----------------
-TotEng   =     -3305.3174 KinEng   =       629.1116 Temp     =       291.5109 
-PotEng   =     -3934.4290 E_bond   =         2.1808 E_angle  =         0.9561 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       745.5322 
-E_coul   =     27060.8220 E_long   =    -31743.9202 Press    =       346.1526 
-Volume   =     11077.0374 
----------------- Step  1835000 ----- CPU =   9976.3919 (sec) ----------------
-TotEng   =     -3266.6282 KinEng   =       640.7885 Temp     =       296.9216 
-PotEng   =     -3907.4167 E_bond   =         1.0553 E_angle  =         2.3164 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       681.6001 
-E_coul   =     27150.7514 E_long   =    -31743.1400 Press    =      -441.8682 
-Volume   =     10824.3721 
----------------- Step  1840000 ----- CPU =  10003.6995 (sec) ----------------
-TotEng   =     -3356.9361 KinEng   =       646.0339 Temp     =       299.3522 
-PotEng   =     -4002.9700 E_bond   =         1.9056 E_angle  =         1.5813 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       771.4655 
-E_coul   =     26963.2706 E_long   =    -31741.1930 Press    =        25.6501 
-Volume   =     11054.3835 
----------------- Step  1845000 ----- CPU =  10031.3645 (sec) ----------------
-TotEng   =     -3284.3593 KinEng   =       629.3604 Temp     =       291.6262 
-PotEng   =     -3913.7197 E_bond   =         0.9225 E_angle  =         1.2858 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       666.6665 
-E_coul   =     27163.7650 E_long   =    -31746.3596 Press    =      -942.2594 
-Volume   =     10886.0566 
----------------- Step  1850000 ----- CPU =  10058.4903 (sec) ----------------
-TotEng   =     -3317.0569 KinEng   =       630.2441 Temp     =       292.0357 
-PotEng   =     -3947.3010 E_bond   =         0.2069 E_angle  =         1.1203 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       721.1931 
-E_coul   =     27072.5922 E_long   =    -31742.4135 Press    =      -239.6454 
-Volume   =     10949.3818 
----------------- Step  1855000 ----- CPU =  10085.5796 (sec) ----------------
-TotEng   =     -3340.7895 KinEng   =       644.9918 Temp     =       298.8693 
-PotEng   =     -3985.7812 E_bond   =         1.0922 E_angle  =         1.0956 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       731.4501 
-E_coul   =     27025.3692 E_long   =    -31744.7883 Press    =      -843.8049 
-Volume   =     11089.4619 
----------------- Step  1860000 ----- CPU =  10113.6354 (sec) ----------------
-TotEng   =     -3285.2091 KinEng   =       687.2632 Temp     =       318.4566 
-PotEng   =     -3972.4723 E_bond   =         0.5432 E_angle  =         1.1415 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       732.7270 
-E_coul   =     27038.7581 E_long   =    -31745.6421 Press    =       303.1647 
-Volume   =     10741.2666 
----------------- Step  1865000 ----- CPU =  10140.7859 (sec) ----------------
-TotEng   =     -3318.3288 KinEng   =       652.5997 Temp     =       302.3946 
-PotEng   =     -3970.9284 E_bond   =         1.3815 E_angle  =         0.5290 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       754.5626 
-E_coul   =     27014.1152 E_long   =    -31741.5168 Press    =       260.2012 
-Volume   =     10941.6639 
----------------- Step  1870000 ----- CPU =  10168.9779 (sec) ----------------
-TotEng   =     -3289.2074 KinEng   =       625.7927 Temp     =       289.9730 
-PotEng   =     -3915.0001 E_bond   =         2.4189 E_angle  =         0.8856 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       686.8424 
-E_coul   =     27137.8120 E_long   =    -31742.9591 Press    =     -1060.2243 
-Volume   =     10947.4942 
----------------- Step  1875000 ----- CPU =  10196.2845 (sec) ----------------
-TotEng   =     -3323.8430 KinEng   =       648.7087 Temp     =       300.5916 
-PotEng   =     -3972.5517 E_bond   =         0.9281 E_angle  =         1.5645 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       759.1121 
-E_coul   =     27008.5536 E_long   =    -31742.7100 Press    =       562.7126 
-Volume   =     10841.0076 
----------------- Step  1880000 ----- CPU =  10223.4917 (sec) ----------------
-TotEng   =     -3238.7717 KinEng   =       665.2029 Temp     =       308.2345 
-PotEng   =     -3903.9746 E_bond   =         0.4454 E_angle  =         1.9702 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       721.1218 
-E_coul   =     27113.6341 E_long   =    -31741.1461 Press    =        22.3276 
-Volume   =     10961.3074 
----------------- Step  1885000 ----- CPU =  10251.1553 (sec) ----------------
-TotEng   =     -3358.9538 KinEng   =       626.4589 Temp     =       290.2818 
-PotEng   =     -3985.4128 E_bond   =         1.0038 E_angle  =         3.3602 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       757.6881 
-E_coul   =     26992.8801 E_long   =    -31740.3449 Press    =      -341.3890 
-Volume   =     11156.7850 
----------------- Step  1890000 ----- CPU =  10278.4971 (sec) ----------------
-TotEng   =     -3256.3073 KinEng   =       642.4937 Temp     =       297.7118 
-PotEng   =     -3898.8010 E_bond   =         2.0823 E_angle  =         1.7688 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       738.9975 
-E_coul   =     27099.7756 E_long   =    -31741.4252 Press    =        -6.0569 
-Volume   =     11178.2326 
----------------- Step  1895000 ----- CPU =  10305.6658 (sec) ----------------
-TotEng   =     -3326.4808 KinEng   =       623.8377 Temp     =       289.0671 
-PotEng   =     -3950.3184 E_bond   =         1.0581 E_angle  =         2.3904 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       729.8927 
-E_coul   =     27059.1936 E_long   =    -31742.8532 Press    =      -204.6965 
-Volume   =     11000.5409 
-adapt  lambda = 0.95  q1 = -0.228  q2 = 0.057
----------------- Step  1900000 ----- CPU =  10333.0875 (sec) ----------------
-TotEng   =     -3286.5760 KinEng   =       643.2971 Temp     =       298.0840 
-PotEng   =     -3929.8731 E_bond   =         2.6296 E_angle  =         1.2645 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       773.5589 
-E_coul   =     27035.8737 E_long   =    -31743.1998 Press    =       341.1625 
-Volume   =     11290.1659 
----------------- Step  1905000 ----- CPU =  10358.5609 (sec) ----------------
-TotEng   =     -3335.2520 KinEng   =       643.3897 Temp     =       298.1270 
-PotEng   =     -3978.6418 E_bond   =         1.0212 E_angle  =         1.7510 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       765.8608 
-E_coul   =     26995.5657 E_long   =    -31742.8404 Press    =       156.5481 
-Volume   =     11193.3603 
----------------- Step  1910000 ----- CPU =  10384.3989 (sec) ----------------
-TotEng   =     -3306.2299 KinEng   =       650.8127 Temp     =       301.5665 
-PotEng   =     -3957.0426 E_bond   =         0.7387 E_angle  =         0.2715 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       711.8204 
-E_coul   =     27072.0316 E_long   =    -31741.9047 Press    =      -484.2644 
-Volume   =     11034.2901 
----------------- Step  1915000 ----- CPU =  10410.9007 (sec) ----------------
-TotEng   =     -3317.4912 KinEng   =       643.2238 Temp     =       298.0501 
-PotEng   =     -3960.7149 E_bond   =         1.9383 E_angle  =         0.7984 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       752.5727 
-E_coul   =     27027.1108 E_long   =    -31743.1351 Press    =       428.8970 
-Volume   =     10889.7679 
----------------- Step  1920000 ----- CPU =  10436.3189 (sec) ----------------
-TotEng   =     -3340.3485 KinEng   =       667.9981 Temp     =       309.5297 
-PotEng   =     -4008.3466 E_bond   =         1.0302 E_angle  =         1.0005 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       758.0416 
-E_coul   =     26977.9457 E_long   =    -31746.3646 Press    =      -382.9745 
-Volume   =     11102.5727 
----------------- Step  1925000 ----- CPU =  10463.4830 (sec) ----------------
-TotEng   =     -3338.7049 KinEng   =       650.0032 Temp     =       301.1915 
-PotEng   =     -3988.7082 E_bond   =         1.0602 E_angle  =         2.6289 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       771.3349 
-E_coul   =     26981.5269 E_long   =    -31745.2591 Press    =       105.8041 
-Volume   =     11051.4039 
----------------- Step  1930000 ----- CPU =  10491.1010 (sec) ----------------
-TotEng   =     -3260.9994 KinEng   =       681.0387 Temp     =       315.5724 
-PotEng   =     -3942.0382 E_bond   =         1.0075 E_angle  =         0.9071 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       720.6381 
-E_coul   =     27078.5238 E_long   =    -31743.1147 Press    =      -299.4053 
-Volume   =     11214.4700 
----------------- Step  1935000 ----- CPU =  10518.6420 (sec) ----------------
-TotEng   =     -3340.8805 KinEng   =       618.2927 Temp     =       286.4978 
-PotEng   =     -3959.1732 E_bond   =         2.4971 E_angle  =         1.0722 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       705.0732 
-E_coul   =     27076.0920 E_long   =    -31743.9077 Press    =     -1151.8788 
-Volume   =     11297.6871 
----------------- Step  1940000 ----- CPU =  10545.6826 (sec) ----------------
-TotEng   =     -3392.1657 KinEng   =       601.9735 Temp     =       278.9360 
-PotEng   =     -3994.1392 E_bond   =         1.0026 E_angle  =         1.5529 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       823.1434 
-E_coul   =     26923.6039 E_long   =    -31743.4419 Press    =      1050.3245 
-Volume   =     10961.5176 
----------------- Step  1945000 ----- CPU =  10573.2635 (sec) ----------------
-TotEng   =     -3283.1055 KinEng   =       648.3857 Temp     =       300.4419 
-PotEng   =     -3931.4912 E_bond   =         1.7477 E_angle  =         1.8281 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       728.3915 
-E_coul   =     27079.2444 E_long   =    -31742.7029 Press    =      -382.5958 
-Volume   =     11102.1756 
----------------- Step  1950000 ----- CPU =  10600.5235 (sec) ----------------
-TotEng   =     -3335.5167 KinEng   =       646.5703 Temp     =       299.6007 
-PotEng   =     -3982.0870 E_bond   =         1.8976 E_angle  =         1.2972 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       741.3831 
-E_coul   =     27018.7868 E_long   =    -31745.4516 Press    =      -149.1582 
-Volume   =     11075.7371 
----------------- Step  1955000 ----- CPU =  10628.4446 (sec) ----------------
-TotEng   =     -3325.8108 KinEng   =       651.1010 Temp     =       301.7001 
-PotEng   =     -3976.9118 E_bond   =         1.9090 E_angle  =         1.6890 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       740.0158 
-E_coul   =     27022.0533 E_long   =    -31742.5789 Press    =      -206.1182 
-Volume   =     10835.7466 
----------------- Step  1960000 ----- CPU =  10655.8437 (sec) ----------------
-TotEng   =     -3282.0081 KinEng   =       666.0533 Temp     =       308.6285 
-PotEng   =     -3948.0613 E_bond   =         2.0002 E_angle  =         1.0239 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       753.3049 
-E_coul   =     27040.9441 E_long   =    -31745.3344 Press    =       303.2342 
-Volume   =     10961.4636 
----------------- Step  1965000 ----- CPU =  10683.0161 (sec) ----------------
-TotEng   =     -3304.4436 KinEng   =       630.6296 Temp     =       292.2143 
-PotEng   =     -3935.0732 E_bond   =         3.0289 E_angle  =         1.1694 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       708.6839 
-E_coul   =     27095.4008 E_long   =    -31743.3563 Press    =      -362.8599 
-Volume   =     11024.9603 
----------------- Step  1970000 ----- CPU =  10710.9085 (sec) ----------------
-TotEng   =     -3228.0151 KinEng   =       672.7845 Temp     =       311.7476 
-PotEng   =     -3900.7996 E_bond   =         2.5756 E_angle  =         2.0596 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       703.0687 
-E_coul   =     27135.8541 E_long   =    -31744.3575 Press    =      -818.9083 
-Volume   =     11435.8073 
----------------- Step  1975000 ----- CPU =  10737.4692 (sec) ----------------
-TotEng   =     -3293.3720 KinEng   =       644.3172 Temp     =       298.5567 
-PotEng   =     -3937.6892 E_bond   =         1.0889 E_angle  =         1.3523 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       764.7819 
-E_coul   =     27037.1773 E_long   =    -31742.0896 Press    =       762.6747 
-Volume   =     10867.2982 
----------------- Step  1980000 ----- CPU =  10764.6985 (sec) ----------------
-TotEng   =     -3308.3514 KinEng   =       656.2095 Temp     =       304.0673 
-PotEng   =     -3964.5609 E_bond   =         0.4677 E_angle  =         0.5559 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       708.3085 
-E_coul   =     27069.7261 E_long   =    -31743.6190 Press    =      -708.3417 
-Volume   =     10918.0695 
----------------- Step  1985000 ----- CPU =  10791.5298 (sec) ----------------
-TotEng   =     -3337.5572 KinEng   =       613.3267 Temp     =       284.1967 
-PotEng   =     -3950.8840 E_bond   =         1.0137 E_angle  =         0.3443 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       706.6725 
-E_coul   =     27085.3336 E_long   =    -31744.2481 Press    =      -396.2724 
-Volume   =     10830.1771 
----------------- Step  1990000 ----- CPU =  10818.4978 (sec) ----------------
-TotEng   =     -3301.7712 KinEng   =       622.2473 Temp     =       288.3302 
-PotEng   =     -3924.0185 E_bond   =         1.3911 E_angle  =         1.2138 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       752.4093 
-E_coul   =     27063.2397 E_long   =    -31742.2724 Press    =       933.0119 
-Volume   =     10707.9977 
----------------- Step  1995000 ----- CPU =  10845.5833 (sec) ----------------
-TotEng   =     -3283.5610 KinEng   =       674.8298 Temp     =       312.6953 
-PotEng   =     -3958.3907 E_bond   =         3.4280 E_angle  =         1.6842 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       751.0602 
-E_coul   =     27030.2554 E_long   =    -31744.8187 Press    =      -172.7393 
-Volume   =     11183.7111 
-adapt  lambda = 1  q1 = -0.24  q2 = 0.06
----------------- Step  2000000 ----- CPU =  10872.2862 (sec) ----------------
-TotEng   =     -3318.4521 KinEng   =       662.2996 Temp     =       306.8892 
-PotEng   =     -3980.7517 E_bond   =         4.7589 E_angle  =         3.3067 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       770.7976 
-E_coul   =     26983.6971 E_long   =    -31743.3120 Press    =       217.9291 
-Volume   =     10848.0624 
-Loop time of 10872.3 on 12 procs (12 MPI x 1 OpenMP) for 2000000 steps with 1085 atoms
-
-Pair  time (%) = 7345.53 (67.562)
-Bond  time (%) = 1.49135 (0.013717)
-Kspce time (%) = 1752.17 (16.1159)
-Neigh time (%) = 139.617 (1.28416)
-Comm  time (%) = 620.641 (5.70847)
-Outpt time (%) = 0.0644385 (0.000592686)
-Other time (%) = 1012.77 (9.31518)
-
-Nlocal:    90.4167 ave 105 max 79 min
-Histogram: 2 0 0 2 4 2 1 0 0 1
-Nghost:    3971.75 ave 4040 max 3921 min
-Histogram: 2 1 1 1 3 0 2 1 0 1
-Neighs:    34779.7 ave 39707 max 29889 min
-Histogram: 1 1 1 0 1 5 1 1 0 1
-
-Total # of neighbors = 417356
-Ave neighs/atom = 384.66
-Ave special neighs/atom = 2.00922
-Neighbor list builds = 80940
-Dangerous builds = 0
-
-# write_restart restart.*.lmp
-write_data data.*.lmp
-PPPM initialization ...
-  extracting TIP4P info from pair style
-  G vector (1/distance) = 0.28598
-  grid = 15 15 15
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.0144038
-  estimated relative force accuracy = 4.33768e-05
-  using double precision FFTs
-  3d grid and FFT values/proc = 2352 450
diff --git a/examples/USER/fep/CH4hyd/fep10/fep10.fep b/examples/USER/fep/CH4hyd/fep10/fep10.fep
new file mode 100644
index 0000000000..53c093bb55
--- /dev/null
+++ b/examples/USER/fep/CH4hyd/fep10/fep10.fep
@@ -0,0 +1,22 @@
+# Time-averaged data for fix FEP
+# TimeStep c_FEP[1] c_FEP[2] c_FEP[3]
+100000 0.158157 8461.17 11000.7
+200000 0.139178 8759.55 11001
+300000 0.128455 8934.01 11008.5
+400000 0.116877 9111.62 10984.6
+500000 0.0959445 9536.39 11034.6
+600000 0.0799249 9773.35 10979.5
+700000 0.0720308 9995.68 11018.3
+800000 0.0517984 10422 11007.4
+900000 0.047168 10511.6 10986.7
+1000000 -0.0106684 11744.2 10959
+1100000 -0.0333101 12445.3 10955.3
+1200000 0.000259362 11553.2 10975.3
+1300000 -0.0989019 15082.8 11002.9
+1400000 -0.136202 16006.9 11015.9
+1500000 -0.35317 28280.3 10979.5
+1600000 -0.376527 27994.4 10941.1
+1700000 -0.466717 28704.9 10977.5
+1800000 -0.40276 22879.4 10952.8
+1900000 -0.236423 16600.5 10966
+2000000 -0.0676637 12337.9 10936.9
diff --git a/examples/USER/fep/CH4hyd/fep10/fep10.lmp b/examples/USER/fep/CH4hyd/fep10/fep10.lmp
deleted file mode 100644
index 2c459da8d5..0000000000
--- a/examples/USER/fep/CH4hyd/fep10/fep10.lmp
+++ /dev/null
@@ -1,22 +0,0 @@
-# Time-averaged data for fix FEP
-# TimeStep c_FEP[1] c_FEP[2]
-100000 0.160455 0.766272
-200000 0.141912 0.791902
-300000 0.119585 0.824744
-400000 0.104694 0.847809
-500000 0.0917124 0.869318
-600000 0.0859541 0.881974
-700000 0.0666319 0.920268
-800000 0.0428654 0.965893
-900000 0.0240106 0.999889
-1000000 0.0294147 0.997671
-1100000 -0.0214947 1.11583
-1200000 -0.0543642 1.23078
-1300000 -0.0665772 1.25986
-1400000 -0.196675 1.66521
-1500000 -0.341037 2.39926
-1600000 -0.480217 2.97287
-1700000 -0.405599 2.36311
-1800000 -0.415165 2.12414
-1900000 -0.229669 1.49644
-2000000 -0.0838847 1.15743
diff --git a/examples/USER/fep/CH4hyd/fep10/in.fep10.lmp b/examples/USER/fep/CH4hyd/fep10/in.fep10.lmp
index b79d1b381c..d25048a1f0 100644
--- a/examples/USER/fep/CH4hyd/fep10/in.fep10.lmp
+++ b/examples/USER/fep/CH4hyd/fep10/in.fep10.lmp
@@ -41,7 +41,7 @@ timestep 1.0
 
 velocity all create ${TK} 12345
 
-thermo_style multi
+thermo_style custom step etotal ke pe evdwl ecoul elong temp press density
 thermo 5000
 
 fix TPSTAT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 1000
@@ -60,7 +60,7 @@ fix ADAPT all adapt/fep 100000 &
   atom charge 2 v_q2 &
   after yes
 
-fix PRINT all print 100000 "adapt  lambda = ${lambda}  q1 = ${q1}  q2 = ${q2}"
+thermo_style custom step etotal ke pe evdwl ecoul elong temp press density v_lambda v_q1 v_q2
 
 variable dlambda equal -0.05
 variable dq1 equal -0.24*v_dlambda
@@ -69,11 +69,12 @@ variable dq2 equal  0.06*v_dlambda
 compute FEP all fep ${TK} &
   pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda &
   atom charge 1 v_dq1 &
-  atom charge 2 v_dq2
+  atom charge 2 v_dq2 &
+  volume yes
 
-fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fep10.lmp
+fix FEP all ave/time 20 4000 100000 c_FEP[*] file fep10.fep
 
-dump TRAJ all custom 20000 dump.lammpstrj id mol type element x y z ix iy iz
+dump TRAJ all custom 20000 dump.lammpstrj id mol type element xu yu zu
 dump_modify TRAJ element C H O H
 
 run 2000000
diff --git a/examples/USER/fep/CH4hyd/fep10/log.fep10 b/examples/USER/fep/CH4hyd/fep10/log.fep10
new file mode 100644
index 0000000000..aa1c714a08
--- /dev/null
+++ b/examples/USER/fep/CH4hyd/fep10/log.fep10
@@ -0,0 +1,698 @@
+LAMMPS (24 Dec 2020)
+OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/lammps/src/comm.cpp:94)
+  using 1 OpenMP thread(s) per MPI task
+# created by fftool
+
+print "Methane in TIP4P water"
+Methane in TIP4P water
+
+units real
+boundary p p p
+
+atom_style full
+bond_style harmonic
+angle_style harmonic
+special_bonds lj/coul 0.0 0.0 0.5
+
+read_data data.lmp
+Reading data file ...
+  orthogonal box = (-13.443762 -13.443762 -13.443762) to (13.443762 13.443762 13.443762)
+  2 by 2 by 3 MPI processor grid
+  reading atoms ...
+  1085 atoms
+  scanning bonds ...
+  1 = max bonds/atom
+  scanning angles ...
+  6 = max angles/atom
+  reading bonds ...
+  724 bonds
+  reading angles ...
+  366 angles
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0.5     
+  special bond factors coul:  0        0        0.5     
+     4 = max # of 1-2 neighbors
+     3 = max # of 1-3 neighbors
+     3 = max # of 1-4 neighbors
+     4 = max # of special neighbors
+  special bonds CPU = 0.001 seconds
+  read_data CPU = 0.014 seconds
+
+pair_style hybrid   lj/cut/coul/long 10.0 10.0   lj/cut/tip4p/long/soft 3 4 2 2 0.125 1 0.5 10.0 10.0 10.0
+pair_modify tail no
+kspace_style pppm/tip4p 1.0e-4
+
+pair_coeff    1    1  lj/cut/coul/long    0.0660   3.5000  # C4H C4H
+pair_coeff    1    2  lj/cut/coul/long    0.0445   2.9580  # C4H H
+pair_coeff    2    2  lj/cut/coul/long    0.0300   2.5000  # H H
+pair_coeff    3    3  lj/cut/tip4p/long/soft   0.1628   3.1644  1.0  # Ow Ow
+pair_coeff    3    4  lj/cut/tip4p/long/soft   0.0000   1.0000  1.0  # Ow Hw
+pair_coeff    4    4  lj/cut/tip4p/long/soft   0.0000   1.0000  1.0  # Hw Hw
+
+pair_coeff    1    3  lj/cut/tip4p/long/soft   0.1036   3.3279  1.0  # C4H Ow
+pair_coeff    1    4  lj/cut/tip4p/long/soft   0.0000   1.0000  1.0  # C4H Hw
+pair_coeff    2    3  lj/cut/tip4p/long/soft   0.0699   2.8126  1.0  # H Ow
+pair_coeff    2    4  lj/cut/tip4p/long/soft   0.0000   1.0000  1.0  # H Hw
+
+variable TK equal 300.0
+variable PBAR equal 1.0
+
+fix SHAKE all shake 0.0001 20 0 b 2 a 2
+       0 = # of size 2 clusters
+       0 = # of size 3 clusters
+       0 = # of size 4 clusters
+     360 = # of frozen angles
+  find clusters CPU = 0.001 seconds
+
+neighbor 2.0 bin
+
+timestep 1.0
+
+velocity all create ${TK} 12345
+velocity all create 300 12345
+
+thermo_style custom step etotal ke pe evdwl ecoul elong temp press density
+thermo 5000
+
+fix TPSTAT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 1000
+fix TPSTAT all npt temp 300 ${TK} 100 iso ${PBAR} ${PBAR} 1000
+fix TPSTAT all npt temp 300 300 100 iso ${PBAR} ${PBAR} 1000
+fix TPSTAT all npt temp 300 300 100 iso 1 ${PBAR} 1000
+fix TPSTAT all npt temp 300 300 100 iso 1 1 1000
+
+run 100000
+PPPM initialization ...
+  extracting TIP4P info from pair style
+  using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339)
+  G vector (1/distance) = 0.27021504
+  grid = 15 15 15
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.025872736
+  estimated relative force accuracy = 7.7914976e-05
+  using double precision FFTW3
+  3d grid and FFT values/proc = 2352 450
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12.25
+  ghost atom cutoff = 12.25
+  binsize = 6.125, bins = 5 5 5
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair lj/cut/coul/long, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (2) pair lj/cut/tip4p/long/soft, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (3) neighbor class addition, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 10.87 | 10.88 | 10.90 Mbytes
+Step TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Density 
+       0    546.33019    647.43194   -101.10176   -205.36298    29920.627   -29816.534          300    788.91776   0.55642578 
+    5000   -3293.7887    627.99038   -3921.7791     719.6947    25372.789   -30015.189    290.99138   -479.95734    0.9593797 
+   10000   -3331.8077    662.98464   -3994.7923    713.75931    25307.342   -30018.317    307.20664   -898.12579   0.98999504 
+   15000   -3301.0664    627.03645   -3928.1029    713.74138    25370.946   -30014.046    290.54936    -109.9857   0.99219341 
+   20000   -3297.0753    653.68091   -3950.7562    690.09393    25371.803   -30016.409    302.89558   -1292.1349   0.97162179 
+   25000   -3275.1265    686.51678   -3961.6433    721.21849    25332.103   -30016.791    318.11071    -782.2511   0.96262585 
+   30000   -3319.4764    641.48819   -3960.9646    695.13846    25358.256   -30016.462    297.24585   -1032.3693   0.97723105 
+   35000   -3339.5958    640.96354   -3980.5593    746.14675    25286.621   -30016.405    297.00274   -144.41371   0.99597619 
+   40000   -3303.8432     650.4284   -3954.2716    763.59884    25292.808   -30013.426    301.38846    290.54097   0.97091267 
+   45000   -3288.6614    644.14778   -3932.8092    738.75427    25339.802   -30013.275    298.47822    203.13743   0.98353192 
+   50000   -3314.5145    647.31284   -3961.8273    734.66685    25319.659   -30017.097    299.94481   -575.98875   0.96495858 
+   55000   -3325.2116    627.09779   -3952.3094    758.50764    25300.029   -30012.977    290.57778    115.22411   0.96610359 
+   60000   -3279.2821    660.91919   -3940.2013    777.80296    25297.967     -30017.7    306.24957    512.56809   0.95818026 
+   65000   -3348.4144    627.03753   -3975.4519    663.13879    25377.083   -30017.103    290.54986   -1659.0852   0.99578827 
+   70000   -3217.4766    677.26277   -3894.7394    720.54024    25395.021   -30012.777    313.82269    375.82022   0.99971463 
+   75000    -3281.149    677.15421   -3958.3032    733.96553    25322.666   -30016.859    313.77238   -255.76801   0.98119917 
+   80000   -3305.1444    657.51092   -3962.6553    791.41752    25259.267   -30014.718    304.67029    1173.0658   0.99379829 
+   85000   -3304.8727     630.4153    -3935.288    735.79644    25341.978   -30016.371    292.11501   -267.42267   0.96149675 
+   90000   -3300.5216    656.36473   -3956.8864    760.14613    25296.025   -30017.438    304.13918     414.5575   0.98279507 
+   95000   -3278.8725    650.70078   -3929.5733    716.16787    25367.048    -30014.72    301.51468   -390.98983   0.97417615 
+  100000   -3294.7866    648.37071   -3943.1573    689.04498    25379.449   -30013.819      300.435   -1095.9528   0.98149922 
+Loop time of 669.917 on 12 procs for 100000 steps with 1085 atoms
+
+Performance: 12.897 ns/day, 1.861 hours/ns, 149.272 timesteps/s
+96.8% CPU use with 12 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 402.61     | 445.28     | 475.76     | 108.3 | 66.47
+Bond    | 0.07811    | 0.11159    | 0.23902    |  14.3 |  0.02
+Kspace  | 109        | 139.2      | 182.04     | 193.5 | 20.78
+Neigh   | 10.026     | 10.046     | 10.071     |   0.5 |  1.50
+Comm    | 27.701     | 30.984     | 32.284     |  31.8 |  4.63
+Output  | 0.0012085  | 0.0012518  | 0.0016687  |   0.4 |  0.00
+Modify  | 30.502     | 34.847     | 43.475     |  84.1 |  5.20
+Other   |            | 9.442      |            |       |  1.41
+
+Nlocal:        90.4167 ave         100 max          78 min
+Histogram: 1 0 0 3 1 2 0 1 2 2
+Nghost:        3899.33 ave        3973 max        3848 min
+Histogram: 2 1 2 2 1 0 2 0 0 2
+Neighs:       0.833333 ave          10 max           0 min
+Histogram: 11 0 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 10
+Ave neighs/atom = 0.0092165899
+Ave special neighs/atom = 2.0092166
+Neighbor list builds = 4057
+Dangerous builds = 1
+
+reset_timestep 0
+
+variable lambda equal ramp(1.0,0.0)
+variable q1 equal -0.24*v_lambda
+variable q2 equal  0.06*v_lambda
+
+fix ADAPT all adapt/fep 100000   pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_lambda   atom charge 1 v_q1   atom charge 2 v_q2   after yes
+
+thermo_style custom step etotal ke pe evdwl ecoul elong temp press density v_lambda v_q1 v_q2
+
+variable dlambda equal -0.05
+variable dq1 equal -0.24*v_dlambda
+variable dq2 equal  0.06*v_dlambda
+
+compute FEP all fep ${TK}   pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda   atom charge 1 v_dq1   atom charge 2 v_dq2   volume yes
+compute FEP all fep 300   pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda   atom charge 1 v_dq1   atom charge 2 v_dq2   volume yes
+
+fix FEP all ave/time 20 4000 100000 c_FEP[*] file fep10.fep
+
+dump TRAJ all custom 20000 dump.lammpstrj id mol type element xu yu zu
+dump_modify TRAJ element C H O H
+
+run 2000000
+PPPM initialization ...
+  extracting TIP4P info from pair style
+  using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339)
+  G vector (1/distance) = 0.28556787
+  grid = 15 15 15
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.014632842
+  estimated relative force accuracy = 4.4066369e-05
+  using double precision FFTW3
+  3d grid and FFT values/proc = 2352 450
+FEP settings ...
+  temperature = 300.000000
+  tail no
+  lj/cut/tip4p/long/soft lambda 1-2 3-4
+  1-1 charge
+  2-2 charge
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12.25
+  ghost atom cutoff = 12.25
+  binsize = 6.125, bins = 4 4 4
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair lj/cut/coul/long, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (2) pair lj/cut/tip4p/long/soft, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (3) neighbor class addition, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 12.16 | 12.17 | 12.18 Mbytes
+Step TotEng KinEng PotEng E_vdwl E_coul E_long Temp Press Density v_lambda v_q1 v_q2 
+       0   -3294.6922    648.37071   -3943.0629    689.04498    27082.786   -31717.062      300.435   -1136.6197   0.98149922            1        -0.24         0.06 
+    5000   -3300.0855    688.75259   -3988.8381    720.09187    27007.194   -31718.806    319.14672    -490.2005   0.99596885       0.9975      -0.2394      0.05985 
+   10000   -3331.4444    652.57047   -3984.0149    770.13024    26964.178   -31720.156    302.38103    608.19798    0.9867963        0.995      -0.2388       0.0597 
+   15000   -3317.9366    623.85905   -3941.7956    734.96511    27038.729   -31718.813    289.07705   -68.894551   0.99620066       0.9925      -0.2382      0.05955 
+   20000   -3356.5017    622.48112   -3978.9828    791.34687    26946.421   -31718.414    288.43856    347.88492   0.95690123         0.99      -0.2376       0.0594 
+   25000   -3308.6241    637.21901   -3945.8432    701.68867    27069.809   -31719.744    295.26764   -576.40592   0.97808938       0.9875       -0.237      0.05925 
+   30000   -3268.9616    646.30182   -3915.2635    692.86607    27107.067   -31719.486    299.47633    -627.1163   0.98270296        0.985      -0.2364       0.0591 
+   35000   -3353.5791    627.44774   -3981.0268    715.64502    27018.484   -31720.596    290.73993   -671.96581   0.97562727       0.9825      -0.2358      0.05895 
+   40000   -3366.3894    615.13583   -3981.5252    739.84021    26993.162   -31717.781    285.03498    71.956237    1.0028711         0.98      -0.2352       0.0588 
+   45000   -3278.7772    653.03561   -3931.8128     728.3238    27058.386   -31720.847    302.59657   -204.57499   0.98355616       0.9775      -0.2346      0.05865 
+   50000   -3328.0409    652.01796   -3980.0589    735.50885    26999.996   -31717.026    302.12502   -147.36813   0.99832388        0.975       -0.234       0.0585 
+   55000   -3320.7332    634.51016   -3955.2434    733.31216    27030.192   -31720.582    294.01245   -214.13289   0.97804272       0.9725      -0.2334      0.05835 
+   60000   -3265.0127    649.66719   -3914.6799    717.71007     27084.95   -31719.395    301.03574   -275.84112   0.97721238         0.97      -0.2328       0.0582 
+   65000   -3296.9453    667.09895   -3964.0443    713.15355    27038.116   -31717.446    309.11308   -775.40143    0.9596487       0.9675      -0.2322      0.05805 
+   70000   -3326.8176     610.1396   -3936.9572    759.12327    27019.426   -31720.267    282.71988     386.9984    0.9805237        0.965      -0.2316       0.0579 
+   75000   -3295.6213    619.43931   -3915.0606    744.41867    27057.616   -31720.379    287.02908    160.31549   0.96526127       0.9625       -0.231      0.05775 
+   80000   -3319.0003    642.16787   -3961.1682    698.26556    27056.473   -31718.957    297.56079   -812.57812   0.97915775         0.96      -0.2304       0.0576 
+   85000   -3275.3452    671.73859   -3947.0838    734.53053    27033.862   -31718.806    311.26295    555.74464    1.0247379       0.9575      -0.2298      0.05745 
+   90000   -3353.1322    603.88322   -3957.0155    762.05179    26995.621   -31717.378    279.82086    84.455754   0.97122429        0.955      -0.2292       0.0573 
+   95000   -3310.0949    630.02684   -3940.1218    661.29743    27115.782   -31720.067    291.93501   -1117.7295   0.99837384       0.9525      -0.2286      0.05715 
+  100000   -3287.7733    633.81565   -3921.5889    687.00844    27108.543   -31719.948    293.69063   -1082.8287   0.97122457         0.95       -0.228        0.057 
+  105000   -3320.9973    642.25999   -3963.2573    771.15562    26984.002    -31720.37    297.60348    494.27724   0.97939567       0.9475      -0.2274      0.05685 
+  110000   -3271.2503    682.46763   -3953.7179    717.72459    27040.506   -31715.648    316.23446    139.98334    1.0061057        0.945      -0.2268       0.0567 
+  115000   -3230.6271     657.8128   -3888.4399    704.94943     27121.81   -31718.884    304.81017   -175.18562   0.98938679       0.9425      -0.2262      0.05655 
+  120000   -3354.4761    646.55896   -4001.0351    737.80008     26979.08   -31719.117    299.59549   -687.78242   0.97356203         0.94      -0.2256       0.0564 
+  125000   -3307.9326    651.94271   -3959.8753    767.93628    26986.225   -31715.772    302.09015    674.48659   0.99075217       0.9375       -0.225      0.05625 
+  130000   -3252.6616    653.33949   -3906.0011    737.70688    27069.103    -31715.61    302.73737    61.502238   0.95074576        0.935      -0.2244       0.0561 
+  135000   -3337.2068    624.11194   -3961.3188    726.10143    27027.534   -31718.691    289.19423   -399.06739     0.975193       0.9325      -0.2238      0.05595 
+  140000   -3273.2993    650.03446   -3923.3337    722.58849    27068.141    -31718.93    301.20593     109.7555    1.0125164         0.93      -0.2232       0.0558 
+  145000   -3361.1844     630.1629   -3991.3473    761.22674    26960.945   -31717.903    291.99806    98.529698    0.9842552       0.9275      -0.2226      0.05565 
+  150000   -3397.6956    620.04439     -4017.74    769.23302    26927.291   -31716.976    287.30945   -4.6260994   0.98671248        0.925       -0.222       0.0555 
+  155000   -3324.2698    633.84999   -3958.1198    762.57412    26996.897   -31721.318    293.70654    548.34435   0.98920982       0.9225      -0.2214      0.05535 
+  160000   -3343.9484    643.52355   -3987.4719    759.58357    26968.943   -31717.703    298.18897   -14.622864   0.98634427         0.92      -0.2208       0.0552 
+  165000     -3312.27    638.38126   -3950.6513    734.66797    27029.589   -31718.628    295.80619   -278.68476   0.97131029       0.9175      -0.2202      0.05505 
+  170000   -3304.1638    653.71924    -3957.883    758.71859    26998.407   -31717.699    302.91334     556.6553   0.99062914        0.915      -0.2196       0.0549 
+  175000   -3348.5751    636.35096    -3984.926    716.66884    27013.923   -31719.395    294.86542   -493.93923    1.0094499       0.9125       -0.219      0.05475 
+  180000   -3314.3089    642.35345   -3956.6623    746.03994    27014.289   -31719.309    297.64678    18.793089   0.98688216         0.91      -0.2184       0.0546 
+  185000   -3305.5307    656.49472   -3962.0254    698.68453    27053.976   -31718.699    304.19941   -655.04866    0.9953262       0.9075      -0.2178      0.05445 
+  190000   -3319.0075    628.14762   -3947.1551    760.10501    27010.832   -31719.877    291.06424    495.59849   0.99024489        0.905      -0.2172       0.0543 
+  195000   -3359.1251     645.3591   -4004.4842    706.03177    27003.968   -31717.297    299.03951    -987.2232    1.0030744       0.9025      -0.2166      0.05415 
+  200000   -3265.1994    653.17314   -3918.3725    745.43252    27051.185   -31716.468    302.66029    492.87431   0.98271789          0.9       -0.216        0.054 
+  205000   -3326.7435    634.62415   -3961.3677    733.67518    27021.402    -31718.37    294.06526   -610.98205   0.97647098       0.8975      -0.2154      0.05385 
+  210000   -3341.4069    629.61701   -3971.0239    788.26956    26951.424   -31717.953    291.74511    784.09039   0.98181574        0.895      -0.2148       0.0537 
+  215000   -3328.6327    629.18147   -3957.8142    741.68875    27018.252   -31720.903    291.54329   -389.24921   0.97384889       0.8925      -0.2142      0.05355 
+  220000   -3330.2335     631.1408   -3961.3743    711.41512    27041.269   -31717.027    292.45119   -529.07456   0.99951453         0.89      -0.2136       0.0534 
+  225000   -3279.1467    651.38387   -3930.5306     675.7848    27109.317    -31717.64     301.8312   -1355.4842   0.97063846       0.8875       -0.213      0.05325 
+  230000   -3258.5618    674.19802   -3932.7598    696.46848    27086.441   -31719.629    312.40257   -798.15463   0.98875283        0.885      -0.2124       0.0531 
+  235000   -3301.5452     661.5648     -3963.11    760.55878    26993.336    -31718.61    306.54873    388.65302   0.98559781       0.8825      -0.2118      0.05295 
+  240000    -3260.292    688.11931   -3948.4113    796.99706    26969.933    -31716.82    318.85327    1273.6638   0.98971045         0.88      -0.2112       0.0528 
+  245000   -3335.2668    650.00152   -3985.2683    732.51438    26997.569   -31719.222    301.19066   -527.33325   0.97446562       0.8775      -0.2106      0.05265 
+  250000   -3335.3004    634.43787   -3969.7383    693.40008    27051.388   -31715.921    293.97895   -775.65835     0.997393        0.875        -0.21       0.0525 
+  255000   -3308.9727    644.64293   -3953.6156    775.97061    26985.278   -31718.351    298.70766    735.72268   0.97151151       0.8725      -0.2094      0.05235 
+  260000   -3377.5078    607.25295   -3984.7607    756.34352    26972.957   -31717.896     281.3823    421.20354   0.99480934         0.87      -0.2088       0.0522 
+  265000   -3332.2782    635.01747   -3967.2957    774.98012    26971.131   -31718.281    294.24751    542.48287    0.9953591       0.8675      -0.2082      0.05205 
+  270000   -3300.1877    666.69132    -3966.879    740.28005    27005.011    -31716.98     308.9242    324.45834     1.010532        0.865      -0.2076       0.0519 
+  275000   -3310.6523     656.2584   -3966.9107    742.16026    27009.436   -31720.438    304.08991   -39.601026   0.99637116       0.8625       -0.207      0.05175 
+  280000   -3267.8018    673.29725   -3941.0991    718.41223    27057.428   -31719.711    311.98519   -199.35683   0.99136443         0.86      -0.2064       0.0516 
+  285000   -3331.8267    646.80574   -3978.6324    741.20142     26993.85   -31717.481    299.70984   -196.98987   0.98711039       0.8575      -0.2058      0.05145 
+  290000   -3290.9098    646.64126    -3937.551    712.52482    27064.101   -31718.746    299.63362    -716.1483    0.9903895        0.855      -0.2052       0.0513 
+  295000   -3292.3147    648.30694   -3940.6216    758.36829    27014.672   -31717.725    300.40545    146.02666    0.9770053       0.8525      -0.2046      0.05115 
+  300000   -3300.7153    652.90614   -3953.6214    717.51899    27044.806   -31718.801    302.53657   -465.46422   0.98995271         0.85       -0.204        0.051 
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+  315000   -3288.0534    665.74093   -3953.7943    747.86808    27017.145   -31719.985    308.48382    187.10954   0.98643537       0.8425      -0.2022      0.05055 
+  320000   -3334.9572     637.5192   -3972.4764     787.9527    26953.042   -31717.487    295.40674    855.44588   0.98641732         0.84      -0.2016       0.0504 
+  325000   -3356.6357    660.59505   -4017.2307    716.63049    26981.051   -31717.236    306.09938   -809.64248   0.99818007       0.8375       -0.201      0.05025 
+  330000   -3352.7362    640.12342   -3992.8596    820.05526    26903.626   -31719.646    296.61346     1388.801    1.0088247        0.835      -0.2004       0.0501 
+  335000   -3274.3109    658.23471   -3932.5456    760.70544    27023.794   -31720.422    305.00567    407.72655   0.98774503       0.8325      -0.1998      0.04995 
+  340000   -3354.4542    630.85037   -3985.3046      751.482    26980.613   -31718.962    292.31661   -5.4828109   0.99096195         0.83      -0.1992       0.0498 
+  345000    -3255.206    641.38727   -3896.5933    725.02817    27090.417   -31716.022    297.19908    582.06745   0.99135711       0.8275      -0.1986      0.04965 
+  350000   -3300.5992    659.81325   -3960.4125     756.1521    26998.118   -31718.581    305.73712   -15.759793    0.9852493        0.825       -0.198       0.0495 
+  355000   -3272.7741    673.31115   -3946.0853     724.9325    27041.246    -31716.53    311.99163   -465.84023   0.98346796       0.8225      -0.1974      0.04935 
+  360000   -3316.4624    636.58418   -3953.0466    678.09367    27083.497   -31717.658    294.97348   -1008.5738    1.0036987         0.82      -0.1968       0.0492 
+  365000   -3353.2831    645.10935   -3998.3924    787.81281    26931.519   -31720.031    298.92378    564.54056   0.99838552       0.8175      -0.1962      0.04905 
+  370000   -3375.9364    632.08068   -4008.0171    788.32243    26921.208    -31719.29     292.8867    335.67093   0.98590504        0.815      -0.1956       0.0489 
+  375000   -3305.9585    643.09855   -3949.0571    734.87072    27032.483   -31718.305    297.99204   -48.943059   0.97932246       0.8125       -0.195      0.04875 
+  380000   -3403.1596    637.43226   -4040.5919    805.97009    26865.157   -31713.387    295.36646    717.20217   0.99384486         0.81      -0.1944       0.0486 
+  385000   -3253.2212    660.85541   -3914.0766    767.86505    27035.577   -31719.487    306.22002    1366.7295    1.0003662       0.8075      -0.1938      0.04845 
+  390000   -3289.7017    657.72989   -3947.4316    690.39157    27080.017   -31718.561    304.77175   -981.64663   0.96730729        0.805      -0.1932       0.0483 
+  395000   -3289.8518     644.3778   -3934.2296    764.75672    27017.353   -31717.758    298.58481    1073.8997    1.0074155       0.8025      -0.1926      0.04815 
+  400000      -3293.4      645.472   -3938.8719     708.0972    27068.306    -31717.64    299.09182   -377.73344   0.98533131          0.8       -0.192        0.048 
+  405000   -3307.6858    634.79084   -3942.4766    705.85019    27069.269    -31720.03     294.1425   -417.62478     1.002253       0.7975      -0.1914      0.04785 
+  410000   -3282.4947     647.1551   -3929.6498    690.44433    27092.673   -31715.711    299.87172   -1242.5934   0.97458176        0.795      -0.1908       0.0477 
+  415000   -3284.3246    647.26602   -3931.5906    736.88174    27046.578   -31718.403    299.92312   -113.02277    0.9811474       0.7925      -0.1902      0.04755 
+  420000   -3299.3946    622.78267   -3922.1773    686.20311    27105.946   -31715.432    288.57829   -626.23965   0.99449551         0.79      -0.1896       0.0474 
+  425000   -3412.3617    623.83307   -4036.1948    824.47685    26857.329    -31719.39    289.06501    1166.0781   0.99740924       0.7875       -0.189      0.04725 
+  430000   -3411.8267    589.76522    -4001.592    748.53709    26963.944   -31715.989    273.27902   -223.85495   0.99194922        0.785      -0.1884       0.0471 
+  435000   -3305.3402    636.18525   -3941.5254    834.65339    26937.435   -31715.483    294.78863    2512.6652      1.01644       0.7825      -0.1878      0.04695 
+  440000   -3300.8529    636.86457   -3937.7175    715.03601     27064.88   -31718.729     295.1034   -480.87146   0.97545759         0.78      -0.1872       0.0468 
+  445000   -3259.8481    654.67849   -3914.5266    701.53877    27100.792   -31718.857    303.35783   -530.95303   0.97856514       0.7775      -0.1866      0.04665 
+  450000   -3289.9238     635.3445   -3925.2683    727.28583    27063.583   -31718.754    294.39905    15.183527   0.97717546        0.775       -0.186       0.0465 
+  455000   -3271.0718    667.79612   -3938.8679     728.6481     27047.46   -31718.474    309.43613  -0.21256998   0.98132438       0.7725      -0.1854      0.04635 
+  460000   -3337.1439     620.4872   -3957.6311    731.64444    27026.763    -31717.57    287.51464    322.54174    1.0049439         0.77      -0.1848       0.0462 
+  465000   -3256.3725    676.65293   -3933.0254     752.6354    27027.727   -31716.622     313.5401   -15.736186   0.96461875       0.7675      -0.1842      0.04605 
+  470000   -3223.6356    703.07486   -3926.7104    691.08916    27097.467   -31716.901    325.78321   -1112.7607   0.96079465        0.765      -0.1836       0.0459 
+  475000   -3286.4259    651.13873   -3937.5647    740.69676    27038.047   -31717.791    301.71761   -137.35156    0.9745921       0.7625       -0.183      0.04575 
+  480000   -3338.8198    675.91339   -4014.7332    790.63888    26912.947   -31719.477    313.19743    1105.6243    1.0067203         0.76      -0.1824       0.0456 
+  485000   -3232.2355    657.49504   -3889.7305    736.46595    27088.204   -31717.533    304.66293    113.10644   0.97852777       0.7575      -0.1818      0.04545 
+  490000    -3284.601    659.50855   -3944.1096    735.46156    27034.263   -31716.069    305.59593     490.9637   0.98096421        0.755      -0.1812       0.0453 
+  495000   -3328.7859     657.1297   -3985.9156    766.35013    26966.998   -31720.577    304.49364    150.53585   0.96609918       0.7525      -0.1806      0.04515 
+  500000   -3317.4216    623.67422   -3941.0958    782.24999    26989.668   -31714.939     288.9914    660.25771   0.97049434         0.75        -0.18        0.045 
+  505000   -3292.3569     653.2693   -3945.6262     776.9879     26989.41   -31716.644    302.70485    595.18362   0.98885391       0.7475      -0.1794      0.04485 
+  510000   -3348.6024    673.64405   -4022.2464    769.57837    26925.621   -31719.633    312.14588    257.14921    1.0097264        0.745      -0.1788       0.0447 
+  515000   -3299.5941    647.80943   -3947.4035    716.58962     27055.02   -31719.844    300.17491   -355.02487   0.98605457       0.7425      -0.1782      0.04455 
+  520000   -3333.9697    623.36833   -3957.3381    687.02024    27072.187   -31719.267    288.84966   -1148.0807   0.97927996         0.74      -0.1776       0.0444 
+  525000    -3324.049    609.89178   -3933.9408    703.07963    27079.227   -31717.927    282.60504   -700.51234   0.97508277       0.7375       -0.177      0.04425 
+  530000   -3359.6102    608.74633   -3968.3566    780.09186    26969.381   -31719.551    282.07428     261.9465   0.97712447        0.735      -0.1764       0.0441 
+  535000   -3327.1746     620.6261   -3947.8007    735.34773    27033.781    -31718.63      287.579   -226.42829     0.986783       0.7325      -0.1758      0.04395 
+  540000   -3300.6375    665.50059    -3966.138    716.02361     27036.12   -31720.637    308.37245   -810.62523   0.96944048         0.73      -0.1752       0.0438 
+  545000   -3282.4168    673.43853   -3955.8554    740.53214    27016.498    -31715.49    312.05065   -46.390742   0.98473067       0.7275      -0.1746      0.04365 
+  550000   -3253.3747    666.18414   -3919.5588    727.75268    27070.972   -31719.936    308.68919    61.701301    1.0012486        0.725       -0.174       0.0435 
+  555000   -3327.1657    638.65679   -3965.8225    747.67456    27002.921   -31719.492    295.93387    190.51934    1.0125493       0.7225      -0.1734      0.04335 
+  560000   -3214.0936    687.63388   -3901.7275    685.12831    27128.373   -31717.031    318.62834   -795.39618   0.97344842         0.72      -0.1728       0.0432 
+  565000   -3293.2307    638.56153   -3931.7922    715.08917    27067.944   -31716.984    295.88972   -423.33939   0.97415516       0.7175      -0.1722      0.04305 
+  570000   -3357.4064    630.74321   -3988.1496    760.90074     26967.68   -31718.592    292.26696    56.043723    0.9787336        0.715      -0.1716       0.0429 
+  575000   -3299.7027    642.32269   -3942.0254    806.99869    26969.269   -31720.377    297.63253    1554.6033   0.98590668       0.7125       -0.171      0.04275 
+  580000   -3297.1358    639.14999   -3936.2858    786.51091    26993.417   -31717.254     296.1624    960.38924   0.97805008         0.71      -0.1704       0.0426 
+  585000   -3208.4112    648.42026   -3856.8315    724.70123    27133.225   -31716.779    300.45795    102.05663   0.97335454       0.7075      -0.1698      0.04245 
+  590000   -3290.8485    629.78981   -3920.6383    717.84629    27075.194   -31715.634    291.82518   -171.83583   0.97896432        0.705      -0.1692       0.0423 
+  595000   -3206.7801    660.25683   -3867.0369    674.65076    27171.889   -31717.783    305.94266   -1189.2252   0.94879579       0.7025      -0.1686      0.04215 
+  600000    -3305.939    638.65147   -3944.5905     741.1204    27030.801   -31719.135     295.9314    270.83423   0.98807928          0.7       -0.168        0.042 
+  605000   -3301.4756    662.46616   -3963.9418    739.76554    27013.876   -31719.181    306.96639      151.755   0.99316984       0.6975      -0.1674      0.04185 
+  610000   -3344.3775    630.89942   -3975.2769    700.87995    27038.283   -31716.905    292.33934   -935.17358   0.97573862        0.695      -0.1668       0.0417 
+  615000   -3315.2211    662.59647   -3977.8176      760.449    26978.132   -31718.574    307.02678    65.388549   0.99338181       0.6925      -0.1662      0.04155 
+  620000   -3308.9829    633.74113    -3942.724    718.57254    27051.002   -31713.678     293.6561   -579.35312   0.97060185         0.69      -0.1656       0.0414 
+  625000   -3272.0339    673.24867   -3945.2826    779.02472    26991.056   -31716.966    311.96267    899.46896   0.98353673       0.6875       -0.165      0.04125 
+  630000   -3277.6844    664.63387   -3942.3183     730.4134    27043.465   -31717.722    307.97084   -300.75344   0.96413215        0.685      -0.1644       0.0411 
+  635000    -3322.011    645.12805   -3967.1391    772.57341    26977.716   -31718.891    298.93245    814.76773   0.99370054       0.6825      -0.1638      0.04095 
+  640000   -3327.9758    627.69539   -3955.6712    737.20577    27022.537   -31716.425    290.85469   -385.01911   0.97050556         0.68      -0.1632       0.0408 
+  645000   -3281.6356    654.12308   -3935.7587     784.2386    26990.651   -31711.729    303.10047    1034.3224   0.98508286       0.6775      -0.1626      0.04065 
+  650000   -3343.8094    629.66213   -3973.4715    718.85397    27023.219   -31716.847    291.76602   -771.06031   0.97280568        0.675       -0.162       0.0405 
+  655000    -3315.385    640.24286   -3955.6279    729.09398     27028.49   -31716.823     296.6688   -441.07826   0.96861558       0.6725      -0.1614      0.04035 
+  660000   -3274.5201    666.15301   -3940.6731    688.51465    27082.584   -31715.105    308.67477   -1039.0545   0.98374086         0.67      -0.1608       0.0402 
+  665000   -3235.5217    648.70133    -3884.223    692.15878    27136.945   -31717.625     300.5882   -763.86019   0.96974346       0.6675      -0.1602      0.04005 
+  670000   -3295.1621     634.5334   -3929.6955    711.17074    27071.253   -31716.938    294.02321   -534.68915   0.97924228        0.665      -0.1596       0.0399 
+  675000   -3313.7332    679.56161   -3993.2948    760.07227    26959.572   -31716.899     314.8879    -15.78162   0.99573423       0.6625       -0.159      0.03975 
+  680000   -3281.0618    670.35705   -3951.4189    751.26224    27010.326   -31716.422    310.62279    193.43924   0.97613333         0.66      -0.1584       0.0396 
+  685000     -3347.49    654.15452   -4001.6445    792.67229    26918.462   -31716.786    303.11504    230.34997   0.97059001       0.6575      -0.1578      0.03945 
+  690000   -3289.8493    653.23308   -3943.0824    746.39042    27022.276   -31715.537    302.68807   -203.71399   0.97556497        0.655      -0.1572       0.0393 
+  695000   -3365.4174    644.06881   -4009.4862    740.25562    26964.498   -31717.686    298.44163    -876.2946   0.97253096       0.6525      -0.1566      0.03915 
+  700000    -3336.211     632.1841   -3968.3951    759.48025     26983.73   -31717.539    292.93462   -73.481253   0.97421664         0.65       -0.156        0.039 
+  705000   -3337.0388    640.14533   -3977.1841    698.81224    27034.539   -31716.091    296.62361   -1218.7995   0.97037977       0.6475      -0.1554      0.03885 
+  710000   -3333.8323    639.09814   -3972.9304    685.07891    27055.078   -31716.776    296.13837   -1471.3109   0.98630432        0.645      -0.1548       0.0387 
+  715000   -3311.9627     625.5373      -3937.5     746.4228    27024.567    -31716.39     289.8547   -59.816889   0.98036812       0.6425      -0.1542      0.03855 
+  720000   -3262.8293    664.69308   -3927.5224    731.40969    27056.309   -31718.079    307.99828    42.239973   0.96852342         0.64      -0.1536       0.0384 
+  725000   -3370.6371    624.51649   -3995.1536    775.65953    26943.156   -31717.499    289.38168    174.93568   0.97166506       0.6375       -0.153      0.03825 
+  730000   -3296.0615    683.81537   -3979.8769    717.71673    27014.546   -31715.644    316.85896   -421.01809    0.9983505        0.635      -0.1524       0.0381 
+  735000   -3290.9217    674.45545   -3965.3771    725.01994    27023.233   -31717.035    312.52186    -669.0322   0.96561731       0.6325      -0.1518      0.03795 
+  740000   -3312.3064    641.28736   -3953.5938    735.34363    27023.177   -31714.685    297.15279   -24.805062   0.99130131         0.63      -0.1512       0.0378 
+  745000   -3298.9127    661.25452   -3960.1672    699.78633    27056.521   -31718.129    306.40495   -1261.8578   0.96125484       0.6275      -0.1506      0.03765 
+  750000   -3238.4762    644.00852   -3882.4847    678.10209    27150.111   -31712.559    298.41369   -1007.3246   0.97398345        0.625        -0.15       0.0375 
+  755000   -3302.7255     653.6095    -3956.335    764.99585    26995.553   -31719.549    302.86249    513.02607   0.99181209       0.6225      -0.1494      0.03735 
+  760000   -3358.2794    635.30038   -3993.5798    776.30055    26945.388   -31716.818    294.37861    328.43069   0.97298602         0.62      -0.1488       0.0372 
+  765000   -3296.3959    628.24184   -3924.6378    694.19102    27095.702   -31715.939     291.1079   -309.57674    1.0048006       0.6175      -0.1482      0.03705 
+  770000   -3311.8575    655.34858   -3967.2061    722.03986    27028.516   -31719.167    303.66833   -770.26238   0.97783596        0.615      -0.1476       0.0369 
+  775000   -3325.5742    647.92471   -3973.4989    764.63679    26974.586    -31714.65    300.22834    47.015598   0.97046645       0.6125       -0.147      0.03675 
+  780000    -3272.022    660.14999   -3932.1719    699.56818    27083.673   -31716.825    305.89315   -370.73172    1.0006904         0.61      -0.1464       0.0366 
+  785000   -3262.5568    653.46134   -3916.0182    729.35654    27070.597   -31717.584    302.79384    138.42754   0.98872139       0.6075      -0.1458      0.03645 
+  790000   -3297.4884    626.57681   -3924.0652    755.03497    27035.654   -31716.527    290.33638    401.37746   0.97880766        0.605      -0.1452       0.0363 
+  795000   -3383.4977    630.81721   -4014.3149    743.10026    26957.524    -31716.21    292.30124   -442.63417   0.98308838       0.6025      -0.1446      0.03615 
+  800000   -3248.6386     659.6927   -3908.3313    720.06686    27087.072    -31716.57    305.68126    57.764476   0.98470537          0.6       -0.144        0.036 
+  805000   -3307.0358    649.74884   -3956.7846    706.63686    27054.103    -31718.67    301.07358   -1128.0059   0.95620181       0.5975      -0.1434      0.03585 
+  810000   -3273.3635    691.99685   -3965.3604    791.99163    26958.576   -31719.145       320.65    1335.2445   0.99574159        0.595      -0.1428       0.0357 
+  815000   -3268.5624    676.02877   -3944.5911    749.28352    27019.919   -31716.491    313.25089    204.89586   0.99208879       0.5925      -0.1422      0.03555 
+  820000   -3312.6645    642.87467   -3955.5391     768.6364    26990.426   -31716.731     297.8883    946.71833   0.99788422         0.59      -0.1416       0.0354 
+  825000   -3282.9072    635.75309   -3918.6603    750.57332    27042.091   -31714.066    294.58838    171.43211   0.97423171       0.5875       -0.141      0.03525 
+  830000   -3290.5099    654.67155   -3945.1814      699.666    27067.034   -31714.074    303.35461   -1003.5177   0.97028933        0.585      -0.1404       0.0351 
+  835000   -3318.4599    651.28239   -3969.7423    874.22064    26868.888   -31715.424    301.78418    2802.9125    0.9870232       0.5825      -0.1398      0.03495 
+  840000   -3296.5794    656.34739   -3952.9267     720.6804    27042.326   -31718.605    304.13114   -177.27665   0.98154987         0.58      -0.1392       0.0348 
+  845000   -3270.4972    627.33593   -3897.8331    724.19452    27094.344   -31717.418    290.68813   -407.61531   0.96210504       0.5775      -0.1386      0.03465 
+  850000   -3286.3434    640.65217   -3926.9956    747.81961    27038.117   -31716.817    296.85846   -227.83805   0.95594382        0.575       -0.138       0.0345 
+  855000   -3260.0956    689.19902   -3949.2946    752.84259    27013.487   -31718.578    319.35357    262.77048     0.982052       0.5725      -0.1374      0.03435 
+  860000    -3322.918    653.03499    -3975.953    760.52269    26978.444   -31717.195    302.59628   -311.39729   0.95603235         0.57      -0.1368       0.0342 
+  865000   -3322.1942    645.90524   -3968.0995    731.48912    27015.394   -31717.226    299.29257   -504.93012   0.97828018       0.5675      -0.1362      0.03405 
+  870000   -3325.7267    600.92519   -3926.6519    770.72934    27017.468   -31718.011    278.45021    378.01829   0.96756102        0.565      -0.1356       0.0339 
+  875000   -3267.2622    664.74789   -3932.0101     766.5359     27016.96   -31716.834    308.02368     731.2994   0.98773709       0.5625       -0.135      0.03375 
+  880000   -3305.8777    631.17613   -3937.0538    660.96513    27117.042   -31717.047    292.46756   -1655.7311   0.97492107         0.56      -0.1344       0.0336 
+  885000   -3296.9651    653.81532   -3950.7804    709.45044    27057.162   -31718.682    302.95786   -624.61349   0.99092253       0.5575      -0.1338      0.03345 
+  890000    -3326.649    644.03979   -3970.6887    759.70094    26982.669    -31714.51    298.42818    208.04523    0.9924541        0.555      -0.1332       0.0333 
+  895000   -3292.6486    657.21466   -3949.8633    746.72529     27017.28    -31716.71    304.53301    347.64995    1.0067864       0.5525      -0.1326      0.03315 
+  900000   -3264.3681    656.31274   -3920.6809    724.57703     27068.79   -31716.583    304.11509   -24.769771   0.97999858         0.55       -0.132        0.033 
+  905000   -3308.1852    611.99068   -3920.1759    800.54836    26995.197   -31717.637    283.57761    1767.8762    1.0103284       0.5475      -0.1314      0.03285 
+  910000   -3252.9091     670.3254   -3923.2345    703.07755    27089.937   -31718.133    310.60812   -237.18056   0.99728464        0.545      -0.1308       0.0327 
+  915000   -3328.3751    629.34464   -3957.7197    757.54894    26999.308   -31716.764     291.6189    390.97906   0.99001759       0.5425      -0.1302      0.03255 
+  920000   -3292.0611    655.65137   -3947.7125    726.26701    27041.114   -31716.532    303.80863   -478.49253   0.97327785         0.54      -0.1296       0.0324 
+  925000   -3243.3174    658.19574   -3901.5132    657.81576    27154.492   -31716.941    304.98761   -1331.6656   0.96507801       0.5375       -0.129      0.03225 
+  930000   -3335.9806     604.1041   -3940.0847    777.25078    26995.155   -31715.532    279.92321    797.28166   0.99482914        0.535      -0.1284       0.0321 
+  935000   -3327.3092    660.30088   -3987.6101    790.52815    26937.914   -31718.469    305.96307     321.3484    0.9649638       0.5325      -0.1278      0.03195 
+  940000   -3275.7654    636.45455   -3912.2199    657.82941     27145.48   -31716.756    294.91341   -1552.3856   0.96648742         0.53      -0.1272       0.0318 
+  945000   -3256.7804    677.90233   -3934.6828    728.51149    27048.385   -31714.105    314.11904    192.75957   0.99836714       0.5275      -0.1266      0.03165 
+  950000   -3307.8999    659.64349   -3967.5434    801.49337    26946.018   -31717.664    305.65846    1041.3707   0.99702065        0.525       -0.126       0.0315 
+  955000   -3287.5038    630.83067   -3918.3345    721.24162    27077.665   -31719.624    292.30748   -204.51316    0.9797351       0.5225      -0.1254      0.03135 
+  960000   -3284.7534    623.00019   -3907.7536    747.82482    27060.072   -31717.468    288.67908    1066.3812    1.0335819         0.52      -0.1248       0.0312 
+  965000   -3244.9828    684.62433   -3929.6071    725.97752    27059.388   -31716.596    317.23381    102.25645   0.99060611       0.5175      -0.1242      0.03105 
+  970000   -3328.2298    652.25071   -3980.4805    765.06844    26968.794   -31716.095    302.23287    591.38892    1.0041871        0.515      -0.1236       0.0309 
+  975000   -3286.3527    621.58485   -3907.9375    748.68738    27057.889   -31715.882    288.02326    837.65754     1.011699       0.5125       -0.123      0.03075 
+  980000   -3334.7997    643.41995   -3978.2197    770.97978    26963.095   -31713.916    298.14097    682.18429   0.99625847         0.51      -0.1224       0.0306 
+  985000   -3300.6843    653.82597   -3954.5102    796.11416    26962.361   -31714.496     302.9628    1495.9574   0.99702365       0.5075      -0.1218      0.03045 
+  990000   -3319.6061    639.23416   -3958.8402    744.34545    27010.394   -31715.781     296.2014    163.21981    1.0040116        0.505      -0.1212       0.0303 
+  995000   -3354.1617    642.75326    -3996.915    732.01512    26987.485   -31719.362    297.83204   -113.79506    1.0091497       0.5025      -0.1206      0.03015 
+ 1000000   -3304.6519    646.68417   -3951.3361    724.49136    27034.758   -31713.679     299.6535   -537.33783   0.96997921          0.5        -0.12         0.03 
+ 1005000   -3266.4008    645.56605   -3911.9669    689.22408    27112.813   -31716.569     299.1354   -1196.5216   0.95589628       0.4975      -0.1194      0.02985 
+ 1010000   -3320.3109    649.03825   -3969.3491    755.57808    26990.268    -31717.84    300.74431    74.049998   0.98640601        0.495      -0.1188       0.0297 
+ 1015000   -3347.8136    635.62095   -3983.4345    703.68123    27027.704   -31716.979    294.52715   -1145.7374    0.9829886       0.4925      -0.1182      0.02955 
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+ 1030000   -3355.0759    623.84948   -3978.9253    703.85199      27033.5   -31717.872    289.07261   -884.41722   0.99553076        0.485      -0.1164       0.0291 
+ 1035000   -3291.1352    662.52614   -3953.6613    760.52607    27002.239   -31718.187    306.99419    701.15536    1.0069514       0.4825      -0.1158      0.02895 
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+ 1045000   -3328.4333    648.63187   -3977.0651    745.00986    26993.672   -31717.589    300.55601   -37.201642   0.99495542       0.4775      -0.1146      0.02865 
+ 1050000   -3221.2866    673.34989   -3894.6365    603.74558    27216.133   -31717.879    312.00958   -2508.6816   0.97023684        0.475       -0.114       0.0285 
+ 1055000   -3303.3366    653.68691   -3957.0235    743.72481      27010.1   -31712.931    302.89836   -336.73433   0.95940979       0.4725      -0.1134      0.02835 
+ 1060000   -3229.4482    682.45181      -3911.9    716.98521    27085.851   -31717.446    316.22713   -360.61567    0.9822453         0.47      -0.1128       0.0282 
+ 1065000   -3330.9166    640.49533   -3971.4119    715.33659    27027.372   -31715.654    296.78579   -945.04065   0.97905827       0.4675      -0.1122      0.02805 
+ 1070000   -3313.4852    623.08304   -3936.5682    777.44816    26998.618   -31714.862    288.71747    187.60857    0.9669857        0.465      -0.1116       0.0279 
+ 1075000   -3293.7796    646.26393   -3940.0435     703.6532    27072.914   -31718.652    299.45878    -886.3194   0.98443637       0.4625       -0.111      0.02775 
+ 1080000   -3342.3421    673.86015   -4016.2023    811.96729    26887.889   -31717.277    312.24601    1403.9777    1.0024348         0.46      -0.1104       0.0276 
+ 1085000   -3295.5157    618.72135    -3914.237    721.18469    27079.749   -31717.511    286.69639   -198.74586   0.97992921       0.4575      -0.1098      0.02745 
+ 1090000   -3303.8518    677.77627   -3981.6281    753.61993    26981.916    -31718.85    314.06063    624.69068    1.0069586        0.455      -0.1092       0.0273 
+ 1095000   -3280.5485    651.62888   -3932.1773    769.40753    27011.857   -31714.815    301.94473    231.29485   0.97231654       0.4525      -0.1086      0.02715 
+ 1100000   -3351.1948    618.16834   -3969.3631    702.95677    27043.221   -31717.214    286.44015   -792.15494   0.98578817         0.45       -0.108        0.027 
+ 1105000    -3292.425    627.43778   -3919.8628    750.02648    27042.306   -31714.887    290.73532    420.81811   0.98684981       0.4475      -0.1074      0.02685 
+ 1110000   -3291.0929    640.64639   -3931.7393    722.78802    27056.826   -31713.309    296.85578   -639.84118   0.96449512        0.445      -0.1068       0.0267 
+ 1115000   -3335.2131    657.94668   -3993.1598    765.86223    26951.088   -31712.908    304.87221    160.82712   0.99621597       0.4425      -0.1062      0.02655 
+ 1120000   -3299.2368    649.08818    -3948.325    728.79605    27035.157   -31715.869    300.76745   -361.63192   0.98123687         0.44      -0.1056       0.0264 
+ 1125000   -3270.5815    660.82942   -3931.4109    691.21368    27091.842   -31717.518    306.20798   -1061.0012   0.96590833       0.4375       -0.105      0.02625 
+ 1130000   -3332.5151    619.41714   -3951.9323    774.57697    26988.184   -31717.884     287.0188    919.25506   0.99789069        0.435      -0.1044       0.0261 
+ 1135000   -3360.5001    610.73628   -3971.2363    735.79839    27005.058   -31714.114    282.99636   -611.09485   0.96702647       0.4325      -0.1038      0.02595 
+ 1140000   -3319.7458    627.27187   -3947.0177    755.05701     27013.58   -31717.124    290.65844   -164.33541   0.96309382         0.43      -0.1032       0.0258 
+ 1145000   -3228.6461    660.39884    -3889.045    705.69377    27122.964   -31719.096    306.00846   -216.13234   0.97544854       0.4275      -0.1026      0.02565 
+ 1150000    -3244.139    666.78237   -3910.9214    698.65394    27104.614   -31716.553    308.96639    -432.7156   0.98880995        0.425       -0.102       0.0255 
+ 1155000   -3330.6542    619.76369   -3950.4179    742.39726     27020.61   -31715.517    287.17939    204.89726   0.99445143       0.4225      -0.1014      0.02535 
+ 1160000   -3265.9547    667.83067   -3933.7854    674.34632    27104.775   -31715.309    309.45214   -1436.8818    0.9837041         0.42      -0.1008       0.0252 
+ 1165000   -3276.7879    651.43505    -3928.223    707.65304    27080.317    -31718.69    301.85492   -455.66607    1.0003009       0.4175      -0.1002      0.02505 
+ 1170000   -3338.0847    649.77978   -3987.8645    759.07655     26965.91   -31715.381    301.08791    178.63096   0.98555615        0.415      -0.0996       0.0249 
+ 1175000   -3258.6887    626.41799   -3885.1067    709.52146    27115.745   -31713.123    290.26278    337.85615    1.0099411       0.4125       -0.099      0.02475 
+ 1180000    -3330.249    650.26706    -3980.516    760.51227    26975.771   -31718.731     301.3137    29.199468   0.98383101         0.41      -0.0984       0.0246 
+ 1185000   -3341.0753     638.5056   -3979.5809    744.51933    26989.822   -31716.146    295.86381    119.75978   0.99518603       0.4075      -0.0978      0.02445 
+ 1190000   -3330.8484    625.51675   -3956.3652    705.98488    27054.692   -31718.329    289.84518   -865.52923   0.98184141        0.405      -0.0972       0.0243 
+ 1195000   -3299.3432    644.11286    -3943.456    714.89673    27054.136   -31713.834    298.46204   -497.75421   0.98236467       0.4025      -0.0966      0.02415 
+ 1200000   -3301.8066    647.28369   -3949.0903    759.08852    27005.809   -31716.344     299.9313    802.08041   0.99849044          0.4       -0.096        0.024 
+ 1205000   -3303.6381    649.45349   -3953.0916    729.54068    27028.187   -31712.813    300.93672    -287.2432   0.98792064       0.3975      -0.0954      0.02385 
+ 1210000   -3306.1791    653.04133   -3959.2204    719.47293    27032.892   -31713.139    302.59922   -750.03831   0.97394956        0.395      -0.0948       0.0237 
+ 1215000   -3327.2919    636.13709    -3963.429    771.34145    26979.572   -31716.672    294.76631    423.99259   0.97952531       0.3925      -0.0942      0.02355 
+ 1220000   -3357.6512    642.91166   -4000.5629    788.04504    26927.405   -31718.552    297.90544    534.61282   0.99368221         0.39      -0.0936       0.0234 
+ 1225000   -3275.4928    680.40423    -3955.897    754.31968    27006.204   -31717.837    315.27834    133.05264   0.98104663       0.3875       -0.093      0.02325 
+ 1230000    -3286.501    694.30305    -3980.804    759.20448    26972.669   -31714.175    321.71863   -144.46948   0.98131828        0.385      -0.0924       0.0231 
+ 1235000    -3319.706    650.90733   -3970.6133    747.35053    26996.466   -31716.432    301.61039    279.00656   0.99510594       0.3825      -0.0918      0.02295 
+ 1240000   -3264.4016    644.28018   -3908.6818    721.68417    27083.081   -31715.455    298.53957   -89.462872   0.97797121         0.38      -0.0912       0.0228 
+ 1245000   -3310.8166    657.01009   -3967.8266    789.26452    26954.615   -31713.327    304.43822    942.97961   0.99962458       0.3775      -0.0906      0.02265 
+ 1250000   -3282.8991    685.41122   -3968.3103    748.89688    26995.813   -31714.374    317.59843     44.71981   0.99416538        0.375        -0.09       0.0225 
+ 1255000   -3282.0433    652.26817   -3934.3115    695.98556    27085.397   -31717.414    302.24096   -756.32019   0.97740419       0.3725      -0.0894      0.02235 
+ 1260000   -3240.4237    637.16657   -3877.5903    750.16402    27085.041    -31714.46    295.24334    649.64861   0.96847125         0.37      -0.0888       0.0222 
+ 1265000    -3308.588    636.07172   -3944.6597    801.95274    26966.438   -31714.675    294.73602    1340.7116   0.98199844       0.3675      -0.0882      0.02205 
+ 1270000   -3286.5048    651.74474   -3938.2496    770.31547    27005.808   -31716.982    301.99842    616.40664   0.98665492        0.365      -0.0876       0.0219 
+ 1275000   -3280.1406    660.93663   -3941.0772    740.76682    27027.657   -31712.265    306.25766    -698.4983   0.96227486       0.3625       -0.087      0.02175 
+ 1280000   -3236.7514    668.98089   -3905.7323    762.55666     27042.28    -31713.47    309.98512    807.78642   0.99399832         0.36      -0.0864       0.0216 
+ 1285000   -3288.4307    677.71824   -3966.1489     769.9388    26976.355   -31714.655    314.03374    458.29577   0.98062417       0.3575      -0.0858      0.02145 
+ 1290000   -3237.8093    652.75282   -3890.5621    724.85951    27094.535   -31713.339    302.46553    210.33293   0.98800083        0.355      -0.0852       0.0213 
+ 1295000   -3261.4972     667.7009   -3929.1981     770.9402    27013.127   -31715.454    309.39201    927.44056    1.0057572       0.3525      -0.0846      0.02115 
+ 1300000   -3315.0702    673.25268   -3988.3229    753.09042    26973.078   -31717.166    311.96453   -67.279772   0.99519671         0.35       -0.084        0.021 
+ 1305000   -3297.1382    663.39382    -3960.532    714.67298    27038.496   -31716.032    307.39624   -384.76407   0.99632971       0.3475      -0.0834      0.02085 
+ 1310000   -3336.7849    624.50105    -3961.286    752.77899    26997.168   -31713.109    289.37453   -248.25945   0.96717902        0.345      -0.0828       0.0207 
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+ 1320000   -3331.0801       668.62   -3999.7001    774.30486    26940.668   -31716.335    309.81789    147.39299   0.98807003         0.34      -0.0816       0.0204 
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+ 1750000   -3280.6313    622.07639   -3902.7076    700.86328    27106.933   -31712.398    288.25102   -658.71601   0.96809002        0.125        -0.03       0.0075 
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+ 1760000    -3269.008    691.45617   -3960.4641    748.05619    27002.818   -31713.225    320.39947   -167.78778    0.9720822         0.12      -0.0288       0.0072 
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+ 1770000   -3286.3959    628.16202   -3914.5579    717.36235    27083.618   -31717.665    291.07091   -696.94933   0.96376643        0.115      -0.0276       0.0069 
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+ 1780000   -3347.1791    641.46049   -3988.6396    771.25773    26949.128   -31712.171    297.23301     78.03711   0.98201965         0.11      -0.0264       0.0066 
+ 1785000   -3399.4313    609.86503   -4009.2964    774.22094    26930.236   -31715.572    282.59265    18.158627   0.99130491       0.1075      -0.0258      0.00645 
+ 1790000   -3256.2797    680.01538   -3936.2951    772.26827    27002.742    -31713.66    315.09816    310.40267   0.97426571        0.105      -0.0252       0.0063 
+ 1795000   -3235.4884    688.93945   -3924.4278    732.98748    27057.009   -31716.446     319.2333    331.09084    1.0121548       0.1025      -0.0246      0.00615 
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+ 1810000     -3316.95    672.66189   -3989.6119    701.96639    27021.379   -31715.012    311.69078   -1055.3668   0.98445711        0.095      -0.0228       0.0057 
+ 1815000   -3271.6474    640.25549   -3911.9029     731.4301    27070.097   -31714.358    296.67465    235.37666    1.0034769       0.0925      -0.0222      0.00555 
+ 1820000   -3268.5852      680.254   -3948.8392    698.09264    27066.868   -31716.458    315.20873   -1109.4344   0.96597756         0.09      -0.0216       0.0054 
+ 1825000   -3262.9465    630.22321   -3893.1697    726.12284    27094.819   -31716.584      292.026    581.49063    1.0165405       0.0875       -0.021      0.00525 
+ 1830000   -3325.4078     638.0573   -3963.4651    756.40841     26993.12   -31714.702    295.65608    457.52139    1.0060574        0.085      -0.0204       0.0051 
+ 1835000   -3290.2308    674.15556   -3964.3864    765.51879    26983.211   -31715.658     312.3829    413.34394   0.99030238       0.0825      -0.0198      0.00495 
+ 1840000   -3293.6063    667.63971    -3961.246    762.12518    26989.509   -31714.815    309.36366    251.72168   0.98152944         0.08      -0.0192       0.0048 
+ 1845000   -3284.2343    648.29591   -3932.5302    699.15751    27081.807   -31715.665    300.40034   -775.34257   0.98697792       0.0775      -0.0186      0.00465 
+ 1850000   -3318.1752     650.0401   -3968.2153    754.30022     26990.44   -31715.971    301.20854    31.798924   0.99366234        0.075       -0.018       0.0045 
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+ 1860000   -3338.5777     667.1098   -4005.6875    791.29942    26914.244   -31714.244    309.11811    255.63501    0.9776517         0.07      -0.0168       0.0042 
+ 1865000   -3255.8144    682.49145   -3938.3059    787.02607    26989.795   -31716.255    316.24549    1264.0634   0.99887736       0.0675      -0.0162      0.00405 
+ 1870000   -3252.5858    652.25726    -3904.843    728.41299     27078.64   -31714.713     302.2359    -144.5641   0.96491991        0.065      -0.0156       0.0039 
+ 1875000   -3309.5832    657.30055   -3966.8837    757.25255    26988.913   -31716.067    304.57281   -98.604822   0.97743277       0.0625       -0.015      0.00375 
+ 1880000    -3291.493    627.19859   -3918.6916    813.07962    26981.192   -31715.581    290.62449    1806.5676   0.99104762         0.06      -0.0144       0.0036 
+ 1885000    -3281.941    687.05046   -3968.9915    763.18602    26982.454   -31716.979      318.358    417.67646   0.98625193       0.0575      -0.0138      0.00345 
+ 1890000   -3341.5498    656.97914   -3998.5289    745.15547    26970.163   -31715.423    304.42388   -504.08068   0.98243229        0.055      -0.0132       0.0033 
+ 1895000   -3301.6893    646.54019   -3948.2295    755.23573    27006.885   -31712.598    299.58679    376.14539    1.0048319       0.0525      -0.0126      0.00315 
+ 1900000    -3311.333    679.67795    -3991.011    789.29593    26931.648   -31715.122     314.9418     1037.345    1.0008807         0.05       -0.012        0.003 
+ 1905000   -3272.5003    668.40254   -3940.9029    718.08609    27055.948   -31716.781    309.71713   -286.48891    0.9881103       0.0475      -0.0114      0.00285 
+ 1910000   -3316.0584    632.02506   -3948.0835    717.60788    27049.658    -31715.89    292.86092   -677.83531   0.97723045        0.045      -0.0108       0.0027 
+ 1915000   -3290.6575    648.69049    -3939.348    758.99479    27016.633   -31716.858    300.58317    246.76601   0.96014992       0.0425      -0.0102      0.00255 
+ 1920000   -3337.0208    654.36708   -3991.3879     778.3941    26944.246    -31716.56    303.21353    139.89699   0.97481392         0.04      -0.0096       0.0024 
+ 1925000    -3308.835    651.31942   -3960.1544     747.1061    27005.987   -31715.946    301.80134      198.017    1.0050256       0.0375       -0.009      0.00225 
+ 1930000   -3267.2823    650.37412   -3917.6564    687.99454    27106.599   -31714.928    301.36332   -1038.4201    1.0011545        0.035      -0.0084       0.0021 
+ 1935000   -3236.5517    660.79742   -3897.3492    735.17944    27080.865    -31714.98    306.19315    447.84091   0.98014234       0.0325      -0.0078      0.00195 
+ 1940000   -3302.0749    666.44585   -3968.5207    714.39673    27032.752   -31716.425    308.81046   -473.87926   0.99447376         0.03      -0.0072       0.0018 
+ 1945000   -3289.2027    649.86308   -3939.0658    768.49924    27007.675   -31717.121    301.12651    762.21746   0.99009954       0.0275      -0.0066      0.00165 
+ 1950000    -3302.329    674.76941   -3977.0984    747.09562    26989.466   -31715.313    312.66734    54.832799   0.98726677        0.025       -0.006       0.0015 
+ 1955000   -3374.3031    630.83296    -4005.136    748.81361    26958.785   -31714.835    292.30855   -55.126833    1.0060118       0.0225      -0.0054      0.00135 
+ 1960000   -3310.8401    650.42767   -3961.2678    698.49943      27052.7   -31715.642    301.38813   -934.48079   0.99288724         0.02      -0.0048       0.0012 
+ 1965000   -3322.5064    642.37053   -3964.8769    716.05096     27034.95    -31717.88     297.6547   -665.83966   0.99509011       0.0175      -0.0042      0.00105 
+ 1970000   -3342.4338    651.08011   -3993.5139    736.17906    26984.325    -31715.44    301.69045    -270.5898    1.0014792        0.015      -0.0036       0.0009 
+ 1975000   -3214.2892    674.99303   -3889.2823    709.11194    27114.071   -31714.739    312.77096   -484.54747   0.97382166       0.0125       -0.003      0.00075 
+ 1980000    -3295.588    655.21711   -3950.8051    774.69267    26985.789   -31714.898    303.60741    87.748457   0.97621381         0.01      -0.0024       0.0006 
+ 1985000    -3294.657    629.82765   -3924.4846    768.55597    27021.837   -31717.283    291.84272    954.88617    1.0050703       0.0075      -0.0018      0.00045 
+ 1990000    -3257.912    660.54527   -3918.4573    722.75762    27072.838   -31716.199    306.07631   -423.44025   0.97598965        0.005      -0.0012       0.0003 
+ 1995000   -3329.3158    619.57927   -3948.8951    741.75692    27023.601   -31715.502    287.09393    82.743609   0.98909553       0.0025      -0.0006      0.00015 
+ 2000000   -3319.1334    640.84972   -3959.9831    743.80101    27008.342   -31715.397       296.95   -195.97682    0.9873309            0           -0            0 
+Loop time of 14364.3 on 12 procs for 2000000 steps with 1085 atoms
+
+Performance: 12.030 ns/day, 1.995 hours/ns, 139.234 timesteps/s
+97.0% CPU use with 12 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 9160.5     | 9644       | 10300      | 337.6 | 67.14
+Bond    | 1.9786     | 2.3327     | 2.6679     |  14.1 |  0.02
+Kspace  | 2352.2     | 3005.6     | 3482.9     | 601.4 | 20.92
+Neigh   | 203.66     | 204.21     | 204.86     |   2.5 |  1.42
+Comm    | 558.29     | 619.37     | 646.39     | 129.0 |  4.31
+Output  | 0.086027   | 0.087123   | 0.094828   |   0.8 |  0.00
+Modify  | 612.7      | 688.57     | 844.5      | 339.7 |  4.79
+Other   |            | 200.1      |            |       |  1.39
+
+Nlocal:        90.4167 ave         102 max          80 min
+Histogram: 1 2 0 3 0 2 1 1 1 1
+Nghost:        3928.08 ave        3982 max        3886 min
+Histogram: 2 1 2 1 1 1 2 0 0 2
+Neighs:       0.833333 ave           9 max           0 min
+Histogram: 10 1 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 10
+Ave neighs/atom = 0.0092165899
+Ave special neighs/atom = 2.0092166
+Neighbor list builds = 80758
+Dangerous builds = 0
+
+# write_restart restart.*.lmp
+write_data data.*.lmp
+System init for write_data ...
+PPPM initialization ...
+  extracting TIP4P info from pair style
+  using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339)
+  G vector (1/distance) = 0.28572351
+  grid = 15 15 15
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.014544301
+  estimated relative force accuracy = 4.3799731e-05
+  using double precision FFTW3
+  3d grid and FFT values/proc = 2352 450
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 12.25
+  ghost atom cutoff = 12.25
+  binsize = 6.125, bins = 4 4 4
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair lj/cut/coul/long, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (2) pair lj/cut/tip4p/long/soft, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (3) neighbor class addition, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Total wall time: 4:10:34
diff --git a/examples/USER/fep/CH4hyd/fep10/log.lammps b/examples/USER/fep/CH4hyd/fep10/log.lammps
deleted file mode 100644
index e4f5ae7a05..0000000000
--- a/examples/USER/fep/CH4hyd/fep10/log.lammps
+++ /dev/null
@@ -1,2734 +0,0 @@
-LAMMPS (21 Jan 2015)
-WARNING: OMP_NUM_THREADS environment is not set. (../comm.cpp:89)
-  using 1 OpenMP thread(s) per MPI task
-# created by fftool
-
-print "Methane in TIP4P water"
-Methane in TIP4P water
-
-units real
-boundary p p p
-
-atom_style full
-bond_style harmonic
-angle_style harmonic
-special_bonds lj/coul 0.0 0.0 0.5
-
-read_data data.lmp
-  orthogonal box = (-13.4438 -13.4438 -13.4438) to (13.4438 13.4438 13.4438)
-  2 by 2 by 3 MPI processor grid
-  reading atoms ...
-  1085 atoms
-  scanning bonds ...
-  1 = max bonds/atom
-  scanning angles ...
-  6 = max angles/atom
-  reading bonds ...
-  724 bonds
-  reading angles ...
-  366 angles
-  4 = max # of 1-2 neighbors
-  3 = max # of 1-3 neighbors
-  3 = max # of 1-4 neighbors
-  4 = max # of special neighbors
-
-pair_style hybrid   lj/cut/coul/long 10.0 10.0   lj/cut/tip4p/long/soft 3 4 2 2 0.125 1 0.5 10.0 10.0 10.0
-pair_modify tail no
-kspace_style pppm/tip4p 1.0e-4
-
-pair_coeff    1    1  lj/cut/coul/long    0.0660   3.5000  # C4H C4H
-pair_coeff    1    2  lj/cut/coul/long    0.0445   2.9580  # C4H H
-pair_coeff    2    2  lj/cut/coul/long    0.0300   2.5000  # H H
-pair_coeff    3    3  lj/cut/tip4p/long/soft   0.1628   3.1644  1.0  # Ow Ow
-pair_coeff    3    4  lj/cut/tip4p/long/soft   0.0000   1.0000  1.0  # Ow Hw
-pair_coeff    4    4  lj/cut/tip4p/long/soft   0.0000   1.0000  1.0  # Hw Hw
-
-pair_coeff    1    3  lj/cut/tip4p/long/soft   0.1036   3.3279  1.0  # C4H Ow
-pair_coeff    1    4  lj/cut/tip4p/long/soft   0.0000   1.0000  1.0  # C4H Hw
-pair_coeff    2    3  lj/cut/tip4p/long/soft   0.0699   2.8126  1.0  # H Ow
-pair_coeff    2    4  lj/cut/tip4p/long/soft   0.0000   1.0000  1.0  # H Hw
-
-variable TK equal 300.0
-variable PBAR equal 1.0
-
-fix SHAKE all shake 0.0001 20 0 b 2 a 2
-  0 = # of size 2 clusters
-  0 = # of size 3 clusters
-  0 = # of size 4 clusters
-  360 = # of frozen angles
-
-neighbor 2.0 bin
-
-timestep 1.0
-
-velocity all create ${TK} 12345
-velocity all create 300 12345
-
-thermo_style multi
-thermo 5000
-
-fix TPSTAT all npt temp ${TK} ${TK} 100 iso ${PBAR} ${PBAR} 1000
-fix TPSTAT all npt temp 300 ${TK} 100 iso ${PBAR} ${PBAR} 1000
-fix TPSTAT all npt temp 300 300 100 iso ${PBAR} ${PBAR} 1000
-fix TPSTAT all npt temp 300 300 100 iso 1 ${PBAR} 1000
-fix TPSTAT all npt temp 300 300 100 iso 1 1 1000
-
-run 100000
-PPPM initialization ...
-  extracting TIP4P info from pair style
-  G vector (1/distance) = 0.270215
-  grid = 15 15 15
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.0258727
-  estimated relative force accuracy = 7.7915e-05
-  using double precision FFTs
-  3d grid and FFT values/proc = 2352 450
-Memory usage per processor = 8.39864 Mbytes
----------------- Step        0 ----- CPU =      0.0000 (sec) ----------------
-TotEng   =       546.3302 KinEng   =       647.4319 Temp     =       300.0000 
-PotEng   =      -101.1018 E_bond   =         0.0000 E_angle  =         0.1685 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =      -205.3630 
-E_coul   =     29920.6270 E_long   =    -29816.5343 Press    =        41.1133 
-Volume   =     19438.0383 
----------------- Step     5000 ----- CPU =     22.3901 (sec) ----------------
-TotEng   =     -3316.4316 KinEng   =       623.1278 Temp     =       288.7382 
-PotEng   =     -3939.5594 E_bond   =         0.1693 E_angle  =         0.2581 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       757.9929 
-E_coul   =     25316.1040 E_long   =    -30014.0838 Press    =       540.7119 
-Volume   =     11104.7452 
----------------- Step    10000 ----- CPU =     47.3201 (sec) ----------------
-TotEng   =     -3224.3628 KinEng   =       653.7483 Temp     =       302.9268 
-PotEng   =     -3878.1111 E_bond   =         0.1573 E_angle  =         1.5144 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       762.3872 
-E_coul   =     25372.9550 E_long   =    -30015.1250 Press    =      1009.3629 
-Volume   =     10939.1073 
----------------- Step    15000 ----- CPU =     72.8182 (sec) ----------------
-TotEng   =     -3292.4611 KinEng   =       659.8552 Temp     =       305.7566 
-PotEng   =     -3952.3163 E_bond   =         0.5982 E_angle  =         1.6458 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       708.6684 
-E_coul   =     25351.9656 E_long   =    -30015.1943 Press    =      -490.4125 
-Volume   =     10997.7631 
----------------- Step    20000 ----- CPU =     98.2837 (sec) ----------------
-TotEng   =     -3343.7854 KinEng   =       614.3380 Temp     =       284.6653 
-PotEng   =     -3958.1233 E_bond   =         0.3914 E_angle  =         2.4294 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       762.4495 
-E_coul   =     25293.3537 E_long   =    -30016.7473 Press    =       696.4156 
-Volume   =     10830.9578 
----------------- Step    25000 ----- CPU =    123.7074 (sec) ----------------
-TotEng   =     -3308.6862 KinEng   =       663.9969 Temp     =       307.6757 
-PotEng   =     -3972.6831 E_bond   =         0.4260 E_angle  =         3.4304 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       758.9193 
-E_coul   =     25281.4913 E_long   =    -30016.9502 Press    =       386.7389 
-Volume   =     10882.6818 
----------------- Step    30000 ----- CPU =    148.9579 (sec) ----------------
-TotEng   =     -3254.4795 KinEng   =       673.2215 Temp     =       311.9501 
-PotEng   =     -3927.7010 E_bond   =         0.5783 E_angle  =         2.9832 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       723.9234 
-E_coul   =     25358.7459 E_long   =    -30013.9319 Press    =      -125.2928 
-Volume   =     11127.8165 
----------------- Step    35000 ----- CPU =    174.4782 (sec) ----------------
-TotEng   =     -3225.5708 KinEng   =       673.2917 Temp     =       311.9826 
-PotEng   =     -3898.8625 E_bond   =         2.4110 E_angle  =         2.6859 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       750.1465 
-E_coul   =     25360.1960 E_long   =    -30014.3019 Press    =       625.7483 
-Volume   =     11030.6326 
----------------- Step    40000 ----- CPU =    199.7022 (sec) ----------------
-TotEng   =     -3337.0121 KinEng   =       647.2273 Temp     =       299.9052 
-PotEng   =     -3984.2394 E_bond   =         0.8102 E_angle  =         1.1821 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       727.4040 
-E_coul   =     25304.6234 E_long   =    -30018.2591 Press    =      -689.5157 
-Volume   =     11008.6007 
----------------- Step    45000 ----- CPU =    225.0546 (sec) ----------------
-TotEng   =     -3196.9680 KinEng   =       698.6688 Temp     =       323.7416 
-PotEng   =     -3895.6368 E_bond   =         1.3727 E_angle  =         1.1638 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       670.7380 
-E_coul   =     25446.1148 E_long   =    -30015.0261 Press    =     -1162.1738 
-Volume   =     11150.3983 
----------------- Step    50000 ----- CPU =    251.1471 (sec) ----------------
-TotEng   =     -3245.7354 KinEng   =       669.7127 Temp     =       310.3242 
-PotEng   =     -3915.4481 E_bond   =         1.2714 E_angle  =         2.8886 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       693.9077 
-E_coul   =     25402.6140 E_long   =    -30016.1299 Press    =       109.6998 
-Volume   =     10715.5187 
----------------- Step    55000 ----- CPU =    277.2080 (sec) ----------------
-TotEng   =     -3297.0116 KinEng   =       647.0988 Temp     =       299.8456 
-PotEng   =     -3944.1105 E_bond   =         1.9710 E_angle  =         1.1238 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       712.9999 
-E_coul   =     25352.4291 E_long   =    -30012.6342 Press    =      -253.3271 
-Volume   =     10837.4324 
----------------- Step    60000 ----- CPU =    302.7835 (sec) ----------------
-TotEng   =     -3291.8726 KinEng   =       616.0578 Temp     =       285.4622 
-PotEng   =     -3907.9304 E_bond   =         0.8560 E_angle  =         1.8369 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       733.1018 
-E_coul   =     25371.3153 E_long   =    -30015.0404 Press    =       721.2257 
-Volume   =     10681.8481 
----------------- Step    65000 ----- CPU =    328.2908 (sec) ----------------
-TotEng   =     -3280.0050 KinEng   =       674.2793 Temp     =       312.4402 
-PotEng   =     -3954.2842 E_bond   =         1.3243 E_angle  =         2.3933 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       717.3063 
-E_coul   =     25338.1571 E_long   =    -30013.4652 Press    =      -440.0571 
-Volume   =     10855.2971 
----------------- Step    70000 ----- CPU =    354.1402 (sec) ----------------
-TotEng   =     -3265.7411 KinEng   =       660.4608 Temp     =       306.0372 
-PotEng   =     -3926.2019 E_bond   =         1.8907 E_angle  =         0.7129 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       710.9694 
-E_coul   =     25375.8893 E_long   =    -30015.6642 Press    =       -42.5559 
-Volume   =     10885.3565 
----------------- Step    75000 ----- CPU =    379.8712 (sec) ----------------
-TotEng   =     -3306.0772 KinEng   =       639.2366 Temp     =       296.2025 
-PotEng   =     -3945.3138 E_bond   =         0.0775 E_angle  =         0.3144 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       699.9715 
-E_coul   =     25368.8371 E_long   =    -30014.5144 Press    =      -620.8149 
-Volume   =     10890.3565 
----------------- Step    80000 ----- CPU =    405.1396 (sec) ----------------
-TotEng   =     -3301.4591 KinEng   =       648.2963 Temp     =       300.4005 
-PotEng   =     -3949.7554 E_bond   =         3.3407 E_angle  =         0.6526 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       800.9716 
-E_coul   =     25259.8400 E_long   =    -30014.5604 Press    =      1551.2335 
-Volume   =     10778.3856 
----------------- Step    85000 ----- CPU =    430.8970 (sec) ----------------
-TotEng   =     -3307.9522 KinEng   =       660.5504 Temp     =       306.0787 
-PotEng   =     -3968.5026 E_bond   =         0.6348 E_angle  =         1.2094 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       753.3585 
-E_coul   =     25294.0536 E_long   =    -30017.7590 Press    =      -173.8283 
-Volume   =     11094.0610 
----------------- Step    90000 ----- CPU =    456.0392 (sec) ----------------
-TotEng   =     -3308.5391 KinEng   =       632.5449 Temp     =       293.1018 
-PotEng   =     -3941.0840 E_bond   =         0.3831 E_angle  =         0.2982 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       766.9950 
-E_coul   =     25306.4788 E_long   =    -30015.2391 Press    =        50.9077 
-Volume   =     11265.1646 
----------------- Step    95000 ----- CPU =    481.3817 (sec) ----------------
-TotEng   =     -3299.7922 KinEng   =       673.6625 Temp     =       312.1544 
-PotEng   =     -3973.4547 E_bond   =         0.5713 E_angle  =         1.4981 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       734.9492 
-E_coul   =     25303.6817 E_long   =    -30014.1551 Press    =        68.6369 
-Volume   =     10771.6270 
----------------- Step   100000 ----- CPU =    506.7657 (sec) ----------------
-TotEng   =     -3343.7747 KinEng   =       646.8641 Temp     =       299.7369 
-PotEng   =     -3990.6388 E_bond   =         0.1284 E_angle  =         1.9991 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       752.7930 
-E_coul   =     25270.4479 E_long   =    -30016.0073 Press    =        96.4773 
-Volume   =     11100.0056 
-Loop time of 506.766 on 12 procs (12 MPI x 1 OpenMP) for 100000 steps with 1085 atoms
-
-Pair  time (%) = 342.417 (67.5691)
-Bond  time (%) = 0.0766285 (0.0151211)
-Kspce time (%) = 79.9503 (15.7766)
-Neigh time (%) = 7.03326 (1.38787)
-Comm  time (%) = 28.4883 (5.62159)
-Outpt time (%) = 0.00139584 (0.000275441)
-Other time (%) = 48.7986 (9.62942)
-
-Nlocal:    90.4167 ave 98 max 81 min
-Histogram: 1 0 1 3 1 1 1 1 0 3
-Nghost:    3879.75 ave 3962 max 3797 min
-Histogram: 1 2 1 1 1 0 1 3 1 1
-Neighs:    34006 ave 37375 max 29574 min
-Histogram: 1 0 0 3 3 0 0 1 2 2
-
-Total # of neighbors = 408072
-Ave neighs/atom = 376.103
-Ave special neighs/atom = 2.00922
-Neighbor list builds = 4058
-Dangerous builds = 1
-
-reset_timestep 0
-
-variable lambda equal ramp(1.0,0.0)
-variable q1 equal -0.24*v_lambda
-variable q2 equal  0.06*v_lambda
-
-fix ADAPT all adapt/fep 100000   pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_lambda   atom charge 1 v_q1   atom charge 2 v_q2   after yes
-
-fix PRINT all print 100000 "adapt  lambda = ${lambda}  q1 = ${q1}  q2 = ${q2}"
-
-variable dlambda equal -0.05
-variable dq1 equal -0.24*v_dlambda
-variable dq2 equal  0.06*v_dlambda
-
-compute FEP all fep ${TK}   pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda   atom charge 1 v_dq1   atom charge 2 v_dq2
-compute FEP all fep 300   pair lj/cut/tip4p/long/soft lambda 1*2 3*4 v_dlambda   atom charge 1 v_dq1   atom charge 2 v_dq2
-
-fix FEP all ave/time 20 4000 100000 c_FEP[1] c_FEP[2] file fep10.lmp
-
-dump TRAJ all custom 20000 dump.lammpstrj id mol type element x y z ix iy iz
-dump_modify TRAJ element C H O H
-
-run 2000000
-PPPM initialization ...
-  extracting TIP4P info from pair style
-  G vector (1/distance) = 0.285377
-  grid = 15 15 15
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.0147399
-  estimated relative force accuracy = 4.43888e-05
-  using double precision FFTs
-  3d grid and FFT values/proc = 2352 450
-FEP settings ...
-  temperature = 300.000000
-  tail no
-  lj/cut/tip4p/long/soft lambda 1-2 3-4
-  1-1 charge
-  2-2 charge
-Memory usage per processor = 10.1761 Mbytes
----------------- Step        0 ----- CPU =      0.0000 (sec) ----------------
-TotEng   =     -3343.9358 KinEng   =       646.8641 Temp     =       299.7369 
-PotEng   =     -3990.7999 E_bond   =         0.1284 E_angle  =         1.9991 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       752.7930 
-E_coul   =     26952.6165 E_long   =    -31698.3370 Press    =        89.8883 
-Volume   =     11100.0056 
----------------- Step     5000 ----- CPU =     25.1625 (sec) ----------------
-TotEng   =     -3331.3707 KinEng   =       659.1419 Temp     =       305.4260 
-PotEng   =     -3990.5126 E_bond   =         1.9669 E_angle  =         0.9119 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       773.5689 
-E_coul   =     26934.3225 E_long   =    -31701.2828 Press    =       870.8312 
-Volume   =     10728.9701 
----------------- Step    10000 ----- CPU =     51.9895 (sec) ----------------
-TotEng   =     -3281.2784 KinEng   =       635.2801 Temp     =       294.3692 
-PotEng   =     -3916.5585 E_bond   =         0.8601 E_angle  =         1.5976 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       737.8741 
-E_coul   =     27042.7025 E_long   =    -31699.5928 Press    =       394.8288 
-Volume   =     10981.5860 
----------------- Step    15000 ----- CPU =     77.9139 (sec) ----------------
-TotEng   =     -3249.7799 KinEng   =       639.6635 Temp     =       296.4004 
-PotEng   =     -3889.4434 E_bond   =         1.5415 E_angle  =         1.8420 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       715.7615 
-E_coul   =     27086.5074 E_long   =    -31695.0958 Press    =       -30.1063 
-Volume   =     10927.1811 
----------------- Step    20000 ----- CPU =    104.0679 (sec) ----------------
-TotEng   =     -3309.7706 KinEng   =       651.1862 Temp     =       301.7396 
-PotEng   =     -3960.9568 E_bond   =         1.3622 E_angle  =         3.5836 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       770.9620 
-E_coul   =     26963.0733 E_long   =    -31699.9378 Press    =       737.6842 
-Volume   =     10935.9495 
----------------- Step    25000 ----- CPU =    131.9826 (sec) ----------------
-TotEng   =     -3315.5048 KinEng   =       623.1978 Temp     =       288.7706 
-PotEng   =     -3938.7026 E_bond   =         2.5972 E_angle  =         1.2518 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       732.4210 
-E_coul   =     27024.5660 E_long   =    -31699.5385 Press    =        62.1812 
-Volume   =     10756.4105 
----------------- Step    30000 ----- CPU =    159.9054 (sec) ----------------
-TotEng   =     -3277.5114 KinEng   =       656.9437 Temp     =       304.4074 
-PotEng   =     -3934.4551 E_bond   =         3.2555 E_angle  =         2.2900 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       711.7398 
-E_coul   =     27046.0108 E_long   =    -31697.7512 Press    =      -403.4622 
-Volume   =     10928.1910 
----------------- Step    35000 ----- CPU =    187.1101 (sec) ----------------
-TotEng   =     -3327.7081 KinEng   =       656.7188 Temp     =       304.3033 
-PotEng   =     -3984.4269 E_bond   =         1.7182 E_angle  =         2.9193 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       703.4916 
-E_coul   =     27007.5430 E_long   =    -31700.0990 Press    =      -530.1772 
-Volume   =     10856.5959 
----------------- Step    40000 ----- CPU =    214.9556 (sec) ----------------
-TotEng   =     -3326.4925 KinEng   =       648.3389 Temp     =       300.4202 
-PotEng   =     -3974.8314 E_bond   =         2.1212 E_angle  =         1.1729 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       730.2450 
-E_coul   =     26990.0877 E_long   =    -31698.4582 Press    =      -294.6165 
-Volume   =     10896.2697 
----------------- Step    45000 ----- CPU =    242.5384 (sec) ----------------
-TotEng   =     -3308.7048 KinEng   =       664.0751 Temp     =       307.7119 
-PotEng   =     -3972.7799 E_bond   =         1.5336 E_angle  =         1.9326 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       770.4176 
-E_coul   =     26948.8555 E_long   =    -31695.5192 Press    =       733.0385 
-Volume   =     10911.9159 
----------------- Step    50000 ----- CPU =    270.0915 (sec) ----------------
-TotEng   =     -3335.6526 KinEng   =       639.2824 Temp     =       296.2237 
-PotEng   =     -3974.9350 E_bond   =         0.9708 E_angle  =         0.3758 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       774.2374 
-E_coul   =     26947.8417 E_long   =    -31698.3606 Press    =       624.4653 
-Volume   =     10912.7835 
----------------- Step    55000 ----- CPU =    297.5316 (sec) ----------------
-TotEng   =     -3320.8180 KinEng   =       643.6516 Temp     =       298.2483 
-PotEng   =     -3964.4696 E_bond   =         3.2882 E_angle  =         1.4207 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       744.6524 
-E_coul   =     26984.5446 E_long   =    -31698.3754 Press    =      -246.1383 
-Volume   =     11125.6352 
----------------- Step    60000 ----- CPU =    325.3282 (sec) ----------------
-TotEng   =     -3263.6347 KinEng   =       678.4358 Temp     =       314.3662 
-PotEng   =     -3942.0705 E_bond   =         2.9236 E_angle  =         1.2592 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       775.6507 
-E_coul   =     26977.2750 E_long   =    -31699.1790 Press    =       843.1377 
-Volume   =     11096.6328 
----------------- Step    65000 ----- CPU =    353.2402 (sec) ----------------
-TotEng   =     -3257.2684 KinEng   =       669.0257 Temp     =       310.0059 
-PotEng   =     -3926.2942 E_bond   =         1.9584 E_angle  =         0.8746 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       752.1078 
-E_coul   =     27012.1587 E_long   =    -31693.3935 Press    =       336.0232 
-Volume   =     11104.9902 
----------------- Step    70000 ----- CPU =    380.8134 (sec) ----------------
-TotEng   =     -3327.5675 KinEng   =       636.4220 Temp     =       294.8983 
-PotEng   =     -3963.9895 E_bond   =         1.0712 E_angle  =         1.2318 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       738.0665 
-E_coul   =     26996.8651 E_long   =    -31701.2241 Press    =      -412.8746 
-Volume   =     11163.6178 
----------------- Step    75000 ----- CPU =    408.2908 (sec) ----------------
-TotEng   =     -3295.7441 KinEng   =       662.1741 Temp     =       306.8310 
-PotEng   =     -3957.9181 E_bond   =         0.7547 E_angle  =         2.0368 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       753.1445 
-E_coul   =     26984.6501 E_long   =    -31698.5043 Press    =       518.1668 
-Volume   =     10839.2864 
----------------- Step    80000 ----- CPU =    435.3101 (sec) ----------------
-TotEng   =     -3357.6963 KinEng   =       658.2469 Temp     =       305.0113 
-PotEng   =     -4015.9432 E_bond   =         2.0831 E_angle  =         4.0969 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       793.3792 
-E_coul   =     26881.6445 E_long   =    -31697.1469 Press    =       300.5546 
-Volume   =     11194.0882 
----------------- Step    85000 ----- CPU =    461.7155 (sec) ----------------
-TotEng   =     -3288.6813 KinEng   =       634.1605 Temp     =       293.8504 
-PotEng   =     -3922.8419 E_bond   =         0.8623 E_angle  =         1.8954 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       740.2676 
-E_coul   =     27031.9203 E_long   =    -31697.7875 Press    =       155.3285 
-Volume   =     11056.3604 
----------------- Step    90000 ----- CPU =    489.2288 (sec) ----------------
-TotEng   =     -3343.3133 KinEng   =       623.1873 Temp     =       288.7658 
-PotEng   =     -3966.5006 E_bond   =         1.6531 E_angle  =         3.5962 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       748.3485 
-E_coul   =     26977.0636 E_long   =    -31697.1619 Press    =       -90.2406 
-Volume   =     11056.4857 
----------------- Step    95000 ----- CPU =    516.8426 (sec) ----------------
-TotEng   =     -3250.6153 KinEng   =       674.2486 Temp     =       312.4260 
-PotEng   =     -3924.8639 E_bond   =         2.2313 E_angle  =         2.5476 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       691.1929 
-E_coul   =     27075.7615 E_long   =    -31696.5971 Press    =     -1047.3309 
-Volume   =     11021.2325 
-adapt  lambda = 0.95  q1 = -0.228  q2 = 0.057
----------------- Step   100000 ----- CPU =    544.3155 (sec) ----------------
-TotEng   =     -3312.9914 KinEng   =       645.3784 Temp     =       299.0485 
-PotEng   =     -3958.3698 E_bond   =         1.7632 E_angle  =         1.6220 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       729.3396 
-E_coul   =     27010.1076 E_long   =    -31701.2022 Press    =      -418.6676 
-Volume   =     11014.7737 
----------------- Step   105000 ----- CPU =    569.7121 (sec) ----------------
-TotEng   =     -3319.0356 KinEng   =       636.3517 Temp     =       294.8658 
-PotEng   =     -3955.3874 E_bond   =         0.5700 E_angle  =         3.8335 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       721.9497 
-E_coul   =     27019.0268 E_long   =    -31700.7673 Press    =      -335.8495 
-Volume   =     10890.4805 
----------------- Step   110000 ----- CPU =    595.3950 (sec) ----------------
-TotEng   =     -3298.4538 KinEng   =       637.7614 Temp     =       295.5190 
-PotEng   =     -3936.2152 E_bond   =         1.5939 E_angle  =         1.4700 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       750.7488 
-E_coul   =     27008.1073 E_long   =    -31698.1352 Press    =      -135.4619 
-Volume   =     11169.3635 
----------------- Step   115000 ----- CPU =    620.6922 (sec) ----------------
-TotEng   =     -3274.9836 KinEng   =       639.3918 Temp     =       296.2744 
-PotEng   =     -3914.3754 E_bond   =         1.4386 E_angle  =         1.1038 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       668.7659 
-E_coul   =     27110.0675 E_long   =    -31695.7512 Press    =     -1375.1957 
-Volume   =     11214.0361 
----------------- Step   120000 ----- CPU =    646.9279 (sec) ----------------
-TotEng   =     -3312.9357 KinEng   =       652.0775 Temp     =       302.1526 
-PotEng   =     -3965.0132 E_bond   =         1.9978 E_angle  =         2.2007 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       721.9527 
-E_coul   =     27004.3777 E_long   =    -31695.5421 Press    =      -829.5791 
-Volume   =     11086.6888 
----------------- Step   125000 ----- CPU =    674.1012 (sec) ----------------
-TotEng   =     -3357.8965 KinEng   =       656.3748 Temp     =       304.1438 
-PotEng   =     -4014.2713 E_bond   =         0.8341 E_angle  =         1.6063 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       815.0949 
-E_coul   =     26864.6866 E_long   =    -31696.4932 Press    =      1003.1985 
-Volume   =     10964.2803 
----------------- Step   130000 ----- CPU =    701.0863 (sec) ----------------
-TotEng   =     -3307.9232 KinEng   =       661.4543 Temp     =       306.4975 
-PotEng   =     -3969.3775 E_bond   =         2.6743 E_angle  =         3.4662 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       797.9012 
-E_coul   =     26924.0091 E_long   =    -31697.4283 Press    =       891.3830 
-Volume   =     11096.0533 
----------------- Step   135000 ----- CPU =    728.6932 (sec) ----------------
-TotEng   =     -3285.0261 KinEng   =       661.2941 Temp     =       306.4233 
-PotEng   =     -3946.3202 E_bond   =         1.1453 E_angle  =         0.3465 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       732.3053 
-E_coul   =     27017.2155 E_long   =    -31697.3328 Press    =      -279.9140 
-Volume   =     11038.6406 
----------------- Step   140000 ----- CPU =    756.1112 (sec) ----------------
-TotEng   =     -3273.3943 KinEng   =       656.3916 Temp     =       304.1516 
-PotEng   =     -3929.7859 E_bond   =         3.4275 E_angle  =         1.8052 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       696.4856 
-E_coul   =     27067.8647 E_long   =    -31699.3688 Press    =      -297.3858 
-Volume   =     10907.1157 
----------------- Step   145000 ----- CPU =    783.0508 (sec) ----------------
-TotEng   =     -3355.9788 KinEng   =       605.1737 Temp     =       280.4188 
-PotEng   =     -3961.1525 E_bond   =         2.3606 E_angle  =         1.3265 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       734.2421 
-E_coul   =     26999.9912 E_long   =    -31699.0729 Press    =       125.6851 
-Volume   =     10793.5343 
----------------- Step   150000 ----- CPU =    810.8056 (sec) ----------------
-TotEng   =     -3390.7032 KinEng   =       634.0941 Temp     =       293.8197 
-PotEng   =     -4024.7973 E_bond   =         2.3521 E_angle  =         1.2409 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       711.1086 
-E_coul   =     26960.1163 E_long   =    -31699.6153 Press    =      -755.3418 
-Volume   =     10700.3887 
----------------- Step   155000 ----- CPU =    839.1286 (sec) ----------------
-TotEng   =     -3309.9261 KinEng   =       666.8590 Temp     =       309.0019 
-PotEng   =     -3976.7851 E_bond   =         1.9612 E_angle  =         2.9435 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       728.0314 
-E_coul   =     26987.4053 E_long   =    -31697.1264 Press    =      -382.9719 
-Volume   =     10931.4084 
----------------- Step   160000 ----- CPU =    866.5827 (sec) ----------------
-TotEng   =     -3306.3482 KinEng   =       644.9991 Temp     =       298.8727 
-PotEng   =     -3951.3473 E_bond   =         2.3784 E_angle  =         3.8798 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       733.7263 
-E_coul   =     27004.2797 E_long   =    -31695.6115 Press    =      -287.3127 
-Volume   =     11018.9921 
----------------- Step   165000 ----- CPU =    893.9539 (sec) ----------------
-TotEng   =     -3298.2382 KinEng   =       624.6763 Temp     =       289.4557 
-PotEng   =     -3922.9145 E_bond   =         1.4405 E_angle  =         2.4428 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       745.7940 
-E_coul   =     27023.6537 E_long   =    -31696.2455 Press    =       -23.1891 
-Volume   =     11195.4833 
----------------- Step   170000 ----- CPU =    921.5658 (sec) ----------------
-TotEng   =     -3367.2448 KinEng   =       618.7241 Temp     =       286.6977 
-PotEng   =     -3985.9689 E_bond   =         3.2226 E_angle  =         1.4178 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       783.3673 
-E_coul   =     26926.4133 E_long   =    -31700.3899 Press    =       552.9935 
-Volume   =     10909.1780 
----------------- Step   175000 ----- CPU =    949.5725 (sec) ----------------
-TotEng   =     -3312.2664 KinEng   =       619.6305 Temp     =       287.1177 
-PotEng   =     -3931.8968 E_bond   =         3.1460 E_angle  =         2.2297 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       685.4122 
-E_coul   =     27076.6794 E_long   =    -31699.3642 Press    =     -1249.1495 
-Volume   =     11096.4420 
----------------- Step   180000 ----- CPU =    977.4163 (sec) ----------------
-TotEng   =     -3322.0331 KinEng   =       645.7769 Temp     =       299.2331 
-PotEng   =     -3967.8100 E_bond   =         3.0030 E_angle  =         1.7461 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       753.2128 
-E_coul   =     26969.7108 E_long   =    -31695.4827 Press    =       371.1394 
-Volume   =     10937.7714 
----------------- Step   185000 ----- CPU =   1005.1428 (sec) ----------------
-TotEng   =     -3385.9768 KinEng   =       656.4477 Temp     =       304.1776 
-PotEng   =     -4042.4245 E_bond   =         1.0007 E_angle  =         4.4014 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       763.0898 
-E_coul   =     26888.1358 E_long   =    -31699.0522 Press    =      -199.5974 
-Volume   =     10952.3734 
----------------- Step   190000 ----- CPU =   1032.5904 (sec) ----------------
-TotEng   =     -3310.3343 KinEng   =       633.7541 Temp     =       293.6621 
-PotEng   =     -3944.0884 E_bond   =         3.4692 E_angle  =         0.5351 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       765.0978 
-E_coul   =     26984.6470 E_long   =    -31697.8376 Press    =       456.1527 
-Volume   =     10994.9205 
----------------- Step   195000 ----- CPU =   1060.7912 (sec) ----------------
-TotEng   =     -3303.5913 KinEng   =       651.7036 Temp     =       301.9793 
-PotEng   =     -3955.2949 E_bond   =         0.9622 E_angle  =         1.6080 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       737.1812 
-E_coul   =     27002.9745 E_long   =    -31698.0207 Press    =       -77.9729 
-Volume   =     10938.5673 
-adapt  lambda = 0.9  q1 = -0.216  q2 = 0.054
----------------- Step   200000 ----- CPU =   1088.3068 (sec) ----------------
-TotEng   =     -3308.3725 KinEng   =       655.1809 Temp     =       303.5906 
-PotEng   =     -3963.5534 E_bond   =         2.9662 E_angle  =         0.7779 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       738.0478 
-E_coul   =     26990.8451 E_long   =    -31696.1904 Press    =       530.2010 
-Volume   =     10742.0215 
----------------- Step   205000 ----- CPU =   1114.5847 (sec) ----------------
-TotEng   =     -3290.2338 KinEng   =       651.3972 Temp     =       301.8374 
-PotEng   =     -3941.6310 E_bond   =         3.2779 E_angle  =         1.8601 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       764.4750 
-E_coul   =     26984.5985 E_long   =    -31695.8424 Press    =       247.1216 
-Volume   =     11046.3863 
----------------- Step   210000 ----- CPU =   1140.4399 (sec) ----------------
-TotEng   =     -3274.8066 KinEng   =       665.6919 Temp     =       308.4611 
-PotEng   =     -3940.4985 E_bond   =         1.5035 E_angle  =         1.4804 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       816.8780 
-E_coul   =     26937.2185 E_long   =    -31697.5790 Press    =      1797.7130 
-Volume   =     10966.4369 
----------------- Step   215000 ----- CPU =   1166.1315 (sec) ----------------
-TotEng   =     -3297.7561 KinEng   =       649.4088 Temp     =       300.9160 
-PotEng   =     -3947.1649 E_bond   =         3.8342 E_angle  =         1.8311 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       703.5396 
-E_coul   =     27039.3312 E_long   =    -31695.7010 Press    =     -1287.8502 
-Volume   =     11118.4632 
----------------- Step   220000 ----- CPU =   1191.7287 (sec) ----------------
-TotEng   =     -3281.2891 KinEng   =       666.3034 Temp     =       308.7444 
-PotEng   =     -3947.5925 E_bond   =         0.5564 E_angle  =         2.1993 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       780.5244 
-E_coul   =     26966.6190 E_long   =    -31697.4917 Press    =       481.9149 
-Volume   =     11208.9091 
----------------- Step   225000 ----- CPU =   1219.0394 (sec) ----------------
-TotEng   =     -3324.9173 KinEng   =       653.7480 Temp     =       302.9267 
-PotEng   =     -3978.6653 E_bond   =         2.4138 E_angle  =         1.4318 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       805.2023 
-E_coul   =     26908.6045 E_long   =    -31696.3177 Press    =      1120.7573 
-Volume   =     10916.4467 
----------------- Step   230000 ----- CPU =   1247.4369 (sec) ----------------
-TotEng   =     -3314.9787 KinEng   =       646.6027 Temp     =       299.6157 
-PotEng   =     -3961.5814 E_bond   =         1.0877 E_angle  =         1.7719 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       696.6840 
-E_coul   =     27036.2438 E_long   =    -31697.3689 Press    =      -980.1720 
-Volume   =     11031.3351 
----------------- Step   235000 ----- CPU =   1274.9584 (sec) ----------------
-TotEng   =     -3315.0972 KinEng   =       635.6090 Temp     =       294.5216 
-PotEng   =     -3950.7062 E_bond   =         2.6968 E_angle  =         1.6314 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       724.5683 
-E_coul   =     27016.9459 E_long   =    -31696.5486 Press    =        88.7956 
-Volume   =     10738.1042 
----------------- Step   240000 ----- CPU =   1302.2551 (sec) ----------------
-TotEng   =     -3316.2953 KinEng   =       622.8250 Temp     =       288.5979 
-PotEng   =     -3939.1203 E_bond   =         1.1784 E_angle  =         1.7143 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       750.8697 
-E_coul   =     27002.8812 E_long   =    -31695.7639 Press    =      -199.5235 
-Volume   =     11184.0075 
----------------- Step   245000 ----- CPU =   1329.3935 (sec) ----------------
-TotEng   =     -3372.4250 KinEng   =       633.2955 Temp     =       293.4496 
-PotEng   =     -4005.7205 E_bond   =         1.7420 E_angle  =         1.5843 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       794.6639 
-E_coul   =     26890.7690 E_long   =    -31694.4797 Press    =       690.2714 
-Volume   =     10775.6159 
----------------- Step   250000 ----- CPU =   1356.6192 (sec) ----------------
-TotEng   =     -3318.9445 KinEng   =       622.0694 Temp     =       288.2478 
-PotEng   =     -3941.0139 E_bond   =         0.0627 E_angle  =         1.2206 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       728.4479 
-E_coul   =     27026.6423 E_long   =    -31697.3874 Press    =       338.3653 
-Volume   =     10850.8673 
----------------- Step   255000 ----- CPU =   1383.9561 (sec) ----------------
-TotEng   =     -3289.3478 KinEng   =       637.7728 Temp     =       295.5243 
-PotEng   =     -3927.1207 E_bond   =         0.4002 E_angle  =         0.5717 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       723.9822 
-E_coul   =     27046.1626 E_long   =    -31698.2374 Press    =       474.1028 
-Volume   =     10726.5636 
----------------- Step   260000 ----- CPU =   1410.7985 (sec) ----------------
-TotEng   =     -3316.8380 KinEng   =       664.8403 Temp     =       308.0665 
-PotEng   =     -3981.6784 E_bond   =         0.7207 E_angle  =         0.5166 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       718.8551 
-E_coul   =     26995.8366 E_long   =    -31697.6073 Press    =      -942.9008 
-Volume   =     11170.5250 
----------------- Step   265000 ----- CPU =   1438.2826 (sec) ----------------
-TotEng   =     -3295.2338 KinEng   =       648.0117 Temp     =       300.2687 
-PotEng   =     -3943.2455 E_bond   =         1.6395 E_angle  =         3.5922 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       763.1491 
-E_coul   =     26985.2531 E_long   =    -31696.8794 Press    =       365.3371 
-Volume   =     11099.3339 
----------------- Step   270000 ----- CPU =   1465.3861 (sec) ----------------
-TotEng   =     -3332.9248 KinEng   =       627.8289 Temp     =       290.9165 
-PotEng   =     -3960.7537 E_bond   =         0.8516 E_angle  =         1.6139 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       692.0540 
-E_coul   =     27040.3732 E_long   =    -31695.6464 Press    =     -1244.4029 
-Volume   =     10952.9587 
----------------- Step   275000 ----- CPU =   1492.5799 (sec) ----------------
-TotEng   =     -3299.0072 KinEng   =       672.7655 Temp     =       311.7388 
-PotEng   =     -3971.7727 E_bond   =         2.6993 E_angle  =         1.8217 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       750.2411 
-E_coul   =     26974.1769 E_long   =    -31700.7117 Press    =       246.3867 
-Volume   =     10951.5376 
----------------- Step   280000 ----- CPU =   1519.5162 (sec) ----------------
-TotEng   =     -3287.4147 KinEng   =       653.9704 Temp     =       303.0297 
-PotEng   =     -3941.3851 E_bond   =         2.4287 E_angle  =         3.4491 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       709.0350 
-E_coul   =     27042.7172 E_long   =    -31699.0151 Press    =     -1128.8974 
-Volume   =     11149.6320 
----------------- Step   285000 ----- CPU =   1547.6955 (sec) ----------------
-TotEng   =     -3314.8550 KinEng   =       666.3535 Temp     =       308.7677 
-PotEng   =     -3981.2085 E_bond   =         1.0301 E_angle  =         1.8649 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       746.5437 
-E_coul   =     26967.2468 E_long   =    -31697.8940 Press    =      -416.2362 
-Volume   =     11098.4359 
----------------- Step   290000 ----- CPU =   1575.1641 (sec) ----------------
-TotEng   =     -3304.9040 KinEng   =       588.2260 Temp     =       272.5658 
-PotEng   =     -3893.1300 E_bond   =         1.6090 E_angle  =         0.3954 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       739.4980 
-E_coul   =     27062.9605 E_long   =    -31697.5928 Press    =       348.2407 
-Volume   =     11074.2230 
----------------- Step   295000 ----- CPU =   1602.8596 (sec) ----------------
-TotEng   =     -3377.4388 KinEng   =       619.0606 Temp     =       286.8536 
-PotEng   =     -3996.4995 E_bond   =         1.1556 E_angle  =         0.9323 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       809.9898 
-E_coul   =     26890.0203 E_long   =    -31698.5975 Press    =       637.0729 
-Volume   =     10990.7460 
-adapt  lambda = 0.85  q1 = -0.204  q2 = 0.051
----------------- Step   300000 ----- CPU =   1630.6406 (sec) ----------------
-TotEng   =     -3335.5630 KinEng   =       623.3500 Temp     =       288.8412 
-PotEng   =     -3958.9130 E_bond   =         2.5370 E_angle  =         1.0801 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       766.1944 
-E_coul   =     26970.2152 E_long   =    -31698.9396 Press    =       353.2191 
-Volume   =     10896.7086 
----------------- Step   305000 ----- CPU =   1656.0793 (sec) ----------------
-TotEng   =     -3335.2479 KinEng   =       644.4758 Temp     =       298.6302 
-PotEng   =     -3979.7237 E_bond   =         1.0754 E_angle  =         0.3357 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       780.9882 
-E_coul   =     26934.2341 E_long   =    -31696.3571 Press    =       581.8700 
-Volume   =     10874.2820 
----------------- Step   310000 ----- CPU =   1681.8286 (sec) ----------------
-TotEng   =     -3274.4509 KinEng   =       668.8767 Temp     =       309.9368 
-PotEng   =     -3943.3275 E_bond   =         1.4554 E_angle  =         2.0717 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       675.5319 
-E_coul   =     27074.3536 E_long   =    -31696.7402 Press    =      -993.1522 
-Volume   =     11069.2504 
----------------- Step   315000 ----- CPU =   1707.7506 (sec) ----------------
-TotEng   =     -3282.3011 KinEng   =       648.0074 Temp     =       300.2667 
-PotEng   =     -3930.3085 E_bond   =         1.4808 E_angle  =         2.6866 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       753.8813 
-E_coul   =     27010.6070 E_long   =    -31698.9642 Press    =       844.8426 
-Volume   =     10879.9136 
----------------- Step   320000 ----- CPU =   1733.4330 (sec) ----------------
-TotEng   =     -3328.5856 KinEng   =       672.2927 Temp     =       311.5197 
-PotEng   =     -4000.8783 E_bond   =         1.4608 E_angle  =         2.1121 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       752.2675 
-E_coul   =     26936.9827 E_long   =    -31693.7014 Press    =      -562.4701 
-Volume   =     11128.4865 
----------------- Step   325000 ----- CPU =   1760.6819 (sec) ----------------
-TotEng   =     -3371.5452 KinEng   =       616.6547 Temp     =       285.7388 
-PotEng   =     -3988.1999 E_bond   =         0.7365 E_angle  =         2.0089 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       784.7169 
-E_coul   =     26922.7059 E_long   =    -31698.3681 Press    =       916.7112 
-Volume   =     10774.3341 
----------------- Step   330000 ----- CPU =   1787.9128 (sec) ----------------
-TotEng   =     -3283.9639 KinEng   =       650.8843 Temp     =       301.5997 
-PotEng   =     -3934.8482 E_bond   =         1.5393 E_angle  =         1.4084 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       689.6238 
-E_coul   =     27071.6480 E_long   =    -31699.0677 Press    =      -500.7883 
-Volume   =     10851.8453 
----------------- Step   335000 ----- CPU =   1815.2036 (sec) ----------------
-TotEng   =     -3281.9840 KinEng   =       673.1472 Temp     =       311.9157 
-PotEng   =     -3955.1313 E_bond   =         2.2844 E_angle  =         1.4005 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       775.1157 
-E_coul   =     26964.7785 E_long   =    -31698.7103 Press    =       730.0574 
-Volume   =     10823.1911 
----------------- Step   340000 ----- CPU =   1843.5831 (sec) ----------------
-TotEng   =     -3294.6590 KinEng   =       644.8099 Temp     =       298.7850 
-PotEng   =     -3939.4689 E_bond   =         0.5630 E_angle  =         1.4969 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       754.8729 
-E_coul   =     26998.5115 E_long   =    -31694.9132 Press    =       486.6661 
-Volume   =     11010.5061 
----------------- Step   345000 ----- CPU =   1870.9988 (sec) ----------------
-TotEng   =     -3304.0275 KinEng   =       609.4652 Temp     =       282.4074 
-PotEng   =     -3913.4927 E_bond   =         2.2801 E_angle  =         0.3897 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       712.2526 
-E_coul   =     27069.8355 E_long   =    -31698.2507 Press    =      -593.1289 
-Volume   =     11092.0883 
----------------- Step   350000 ----- CPU =   1897.9435 (sec) ----------------
-TotEng   =     -3284.3654 KinEng   =       646.3709 Temp     =       299.5084 
-PotEng   =     -3930.7363 E_bond   =         1.6553 E_angle  =         1.6133 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       757.9724 
-E_coul   =     27005.9947 E_long   =    -31697.9720 Press    =       439.1068 
-Volume   =     10915.7316 
----------------- Step   355000 ----- CPU =   1925.0340 (sec) ----------------
-TotEng   =     -3322.7683 KinEng   =       624.1406 Temp     =       289.2075 
-PotEng   =     -3946.9089 E_bond   =         3.0633 E_angle  =         0.8669 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       778.5826 
-E_coul   =     26968.5360 E_long   =    -31697.9578 Press    =       452.0375 
-Volume   =     11116.2913 
----------------- Step   360000 ----- CPU =   1952.3902 (sec) ----------------
-TotEng   =     -3304.1821 KinEng   =       659.1480 Temp     =       305.4288 
-PotEng   =     -3963.3300 E_bond   =         0.6225 E_angle  =         1.3113 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       700.8028 
-E_coul   =     27030.5659 E_long   =    -31696.6325 Press    =     -1011.8469 
-Volume   =     11094.6492 
----------------- Step   365000 ----- CPU =   1979.8839 (sec) ----------------
-TotEng   =     -3303.3692 KinEng   =       649.1523 Temp     =       300.7971 
-PotEng   =     -3952.5214 E_bond   =         0.6836 E_angle  =         0.7706 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       665.9752 
-E_coul   =     27077.0588 E_long   =    -31697.0096 Press    =     -1653.0673 
-Volume   =     11164.3089 
----------------- Step   370000 ----- CPU =   2007.0864 (sec) ----------------
-TotEng   =     -3275.1464 KinEng   =       673.1894 Temp     =       311.9352 
-PotEng   =     -3948.3358 E_bond   =         1.3973 E_angle  =         0.7236 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       797.5040 
-E_coul   =     26947.7092 E_long   =    -31695.6699 Press    =      1588.8226 
-Volume   =     10726.1718 
----------------- Step   375000 ----- CPU =   2034.0577 (sec) ----------------
-TotEng   =     -3348.4805 KinEng   =       642.9367 Temp     =       297.9170 
-PotEng   =     -3991.4172 E_bond   =         1.1593 E_angle  =         0.6505 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       821.0783 
-E_coul   =     26885.8681 E_long   =    -31700.1733 Press    =      1195.6162 
-Volume   =     10939.3479 
----------------- Step   380000 ----- CPU =   2060.9968 (sec) ----------------
-TotEng   =     -3324.7249 KinEng   =       615.8237 Temp     =       285.3537 
-PotEng   =     -3940.5486 E_bond   =         1.7965 E_angle  =         1.4612 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       740.4473 
-E_coul   =     27012.7597 E_long   =    -31697.0132 Press    =       214.2558 
-Volume   =     10965.9618 
----------------- Step   385000 ----- CPU =   2087.8943 (sec) ----------------
-TotEng   =     -3286.6743 KinEng   =       665.4444 Temp     =       308.3464 
-PotEng   =     -3952.1187 E_bond   =         0.1468 E_angle  =         0.9365 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       717.7630 
-E_coul   =     27027.6265 E_long   =    -31698.5915 Press    =      -218.7235 
-Volume   =     10835.3564 
----------------- Step   390000 ----- CPU =   2115.7772 (sec) ----------------
-TotEng   =     -3362.1223 KinEng   =       627.3661 Temp     =       290.7021 
-PotEng   =     -3989.4885 E_bond   =         2.0702 E_angle  =         1.6408 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       727.8840 
-E_coul   =     26977.0500 E_long   =    -31698.1334 Press    =      -452.6145 
-Volume   =     10841.7835 
----------------- Step   395000 ----- CPU =   2143.8416 (sec) ----------------
-TotEng   =     -3288.1423 KinEng   =       619.8162 Temp     =       287.2037 
-PotEng   =     -3907.9585 E_bond   =         2.9513 E_angle  =         1.6961 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       708.9020 
-E_coul   =     27071.3756 E_long   =    -31692.8835 Press    =      -276.9063 
-Volume   =     10876.5522 
-adapt  lambda = 0.8  q1 = -0.192  q2 = 0.048
----------------- Step   400000 ----- CPU =   2171.3986 (sec) ----------------
-TotEng   =     -3288.8421 KinEng   =       632.7953 Temp     =       293.2178 
-PotEng   =     -3921.6374 E_bond   =         1.7678 E_angle  =         2.7074 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       743.5132 
-E_coul   =     27028.0300 E_long   =    -31697.6557 Press    =       566.5763 
-Volume   =     10873.5848 
----------------- Step   405000 ----- CPU =   2196.8010 (sec) ----------------
-TotEng   =     -3251.0161 KinEng   =       663.4546 Temp     =       307.4244 
-PotEng   =     -3914.4707 E_bond   =         1.6869 E_angle  =         2.1999 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       773.2045 
-E_coul   =     27005.8372 E_long   =    -31697.3993 Press    =       635.4603 
-Volume   =     10986.3694 
----------------- Step   410000 ----- CPU =   2222.9975 (sec) ----------------
-TotEng   =     -3299.8486 KinEng   =       634.6854 Temp     =       294.0936 
-PotEng   =     -3934.5340 E_bond   =         2.4525 E_angle  =         1.0293 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       759.2833 
-E_coul   =     27000.8712 E_long   =    -31698.1703 Press    =       462.9912 
-Volume   =     10874.0688 
----------------- Step   415000 ----- CPU =   2249.7601 (sec) ----------------
-TotEng   =     -3385.5010 KinEng   =       653.8951 Temp     =       302.9948 
-PotEng   =     -4039.3961 E_bond   =         2.1111 E_angle  =         1.3809 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       784.5820 
-E_coul   =     26870.4688 E_long   =    -31697.9389 Press    =       530.5427 
-Volume   =     10790.1018 
----------------- Step   420000 ----- CPU =   2275.5529 (sec) ----------------
-TotEng   =     -3287.3268 KinEng   =       591.5921 Temp     =       274.1255 
-PotEng   =     -3878.9188 E_bond   =         1.2701 E_angle  =         2.8750 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       692.1782 
-E_coul   =     27115.4926 E_long   =    -31690.7348 Press    =      -653.4904 
-Volume   =     10966.6271 
----------------- Step   425000 ----- CPU =   2302.8292 (sec) ----------------
-TotEng   =     -3339.9478 KinEng   =       655.6429 Temp     =       303.8047 
-PotEng   =     -3995.5907 E_bond   =         2.9021 E_angle  =         2.1322 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       818.2983 
-E_coul   =     26878.2527 E_long   =    -31697.1760 Press    =      1134.5401 
-Volume   =     11059.9857 
----------------- Step   430000 ----- CPU =   2330.0130 (sec) ----------------
-TotEng   =     -3280.1576 KinEng   =       653.2809 Temp     =       302.7102 
-PotEng   =     -3933.4385 E_bond   =         1.9781 E_angle  =         1.8445 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       811.2222 
-E_coul   =     26948.1454 E_long   =    -31696.6287 Press    =      1223.9840 
-Volume   =     11160.5219 
----------------- Step   435000 ----- CPU =   2357.3113 (sec) ----------------
-TotEng   =     -3360.3202 KinEng   =       599.4857 Temp     =       277.7832 
-PotEng   =     -3959.8059 E_bond   =         0.8094 E_angle  =         0.7501 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       796.0734 
-E_coul   =     26936.3469 E_long   =    -31693.7857 Press    =      1115.2620 
-Volume   =     10840.2420 
----------------- Step   440000 ----- CPU =   2385.0585 (sec) ----------------
-TotEng   =     -3339.8824 KinEng   =       624.4787 Temp     =       289.3642 
-PotEng   =     -3964.3611 E_bond   =         2.2138 E_angle  =         1.8570 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       735.9374 
-E_coul   =     26995.4497 E_long   =    -31699.8190 Press    =      -249.7501 
-Volume   =     10831.4719 
----------------- Step   445000 ----- CPU =   2412.4829 (sec) ----------------
-TotEng   =     -3312.5098 KinEng   =       644.1144 Temp     =       298.4628 
-PotEng   =     -3956.6243 E_bond   =         0.4716 E_angle  =         2.3755 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       783.5031 
-E_coul   =     26954.6908 E_long   =    -31697.6652 Press    =       565.7730 
-Volume   =     11231.9263 
----------------- Step   450000 ----- CPU =   2439.9031 (sec) ----------------
-TotEng   =     -3334.9652 KinEng   =       624.1447 Temp     =       289.2094 
-PotEng   =     -3959.1099 E_bond   =         4.0196 E_angle  =         1.7933 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       791.3827 
-E_coul   =     26940.4714 E_long   =    -31696.7769 Press    =       834.1987 
-Volume   =     11002.1462 
----------------- Step   455000 ----- CPU =   2467.5969 (sec) ----------------
-TotEng   =     -3307.1391 KinEng   =       638.3820 Temp     =       295.8065 
-PotEng   =     -3945.5211 E_bond   =         1.3259 E_angle  =         1.8303 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       708.2376 
-E_coul   =     27040.4847 E_long   =    -31697.3996 Press    =      -621.8113 
-Volume   =     10957.5703 
----------------- Step   460000 ----- CPU =   2495.4424 (sec) ----------------
-TotEng   =     -3286.9814 KinEng   =       649.1864 Temp     =       300.8130 
-PotEng   =     -3936.1678 E_bond   =         1.6831 E_angle  =         1.4027 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       740.3033 
-E_coul   =     27016.6044 E_long   =    -31696.1613 Press    =       112.2963 
-Volume   =     10976.9943 
----------------- Step   465000 ----- CPU =   2522.8940 (sec) ----------------
-TotEng   =     -3284.1320 KinEng   =       662.4011 Temp     =       306.9363 
-PotEng   =     -3946.5331 E_bond   =         1.0517 E_angle  =         2.7278 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       729.2130 
-E_coul   =     27016.3751 E_long   =    -31695.9007 Press    =      -196.9667 
-Volume   =     11067.8516 
----------------- Step   470000 ----- CPU =   2550.1774 (sec) ----------------
-TotEng   =     -3275.9539 KinEng   =       663.6593 Temp     =       307.5192 
-PotEng   =     -3939.6132 E_bond   =         0.7505 E_angle  =         1.2651 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       733.8711 
-E_coul   =     27019.3372 E_long   =    -31694.8372 Press    =        35.5611 
-Volume   =     11125.3944 
----------------- Step   475000 ----- CPU =   2577.2363 (sec) ----------------
-TotEng   =     -3315.6494 KinEng   =       643.2144 Temp     =       298.0457 
-PotEng   =     -3958.8638 E_bond   =         1.0031 E_angle  =         2.8693 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       772.6842 
-E_coul   =     26959.6353 E_long   =    -31695.0557 Press    =       265.0052 
-Volume   =     11170.0289 
----------------- Step   480000 ----- CPU =   2604.4049 (sec) ----------------
-TotEng   =     -3300.2088 KinEng   =       631.9884 Temp     =       292.8439 
-PotEng   =     -3932.1972 E_bond   =         1.5638 E_angle  =         1.6215 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       737.2481 
-E_coul   =     27024.9747 E_long   =    -31697.6052 Press    =        98.0408 
-Volume   =     10985.3784 
----------------- Step   485000 ----- CPU =   2631.6741 (sec) ----------------
-TotEng   =     -3293.9062 KinEng   =       631.8748 Temp     =       292.7913 
-PotEng   =     -3925.7810 E_bond   =         0.7339 E_angle  =         1.9200 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       755.1497 
-E_coul   =     27011.6106 E_long   =    -31695.1951 Press    =       556.8139 
-Volume   =     10986.7206 
----------------- Step   490000 ----- CPU =   2658.8260 (sec) ----------------
-TotEng   =     -3304.3176 KinEng   =       615.3633 Temp     =       285.1404 
-PotEng   =     -3919.6810 E_bond   =         1.0880 E_angle  =         2.1637 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       674.3809 
-E_coul   =     27098.8812 E_long   =    -31696.1947 Press    =     -1081.0526 
-Volume   =     11000.2332 
----------------- Step   495000 ----- CPU =   2686.0712 (sec) ----------------
-TotEng   =     -3266.9552 KinEng   =       661.7746 Temp     =       306.6460 
-PotEng   =     -3928.7298 E_bond   =         0.3767 E_angle  =         0.9780 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       643.3273 
-E_coul   =     27123.2672 E_long   =    -31696.6790 Press    =     -1257.9064 
-Volume   =     10841.1346 
-adapt  lambda = 0.75  q1 = -0.18  q2 = 0.045
----------------- Step   500000 ----- CPU =   2713.0790 (sec) ----------------
-TotEng   =     -3319.7016 KinEng   =       662.2073 Temp     =       306.8465 
-PotEng   =     -3981.9089 E_bond   =         0.5507 E_angle  =         1.9305 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       767.4053 
-E_coul   =     26944.6490 E_long   =    -31696.4444 Press    =       207.0579 
-Volume   =     10946.0005 
----------------- Step   505000 ----- CPU =   2738.8309 (sec) ----------------
-TotEng   =     -3260.3033 KinEng   =       679.6695 Temp     =       314.9379 
-PotEng   =     -3939.9728 E_bond   =         2.4868 E_angle  =         0.5106 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       750.1612 
-E_coul   =     27002.9942 E_long   =    -31696.1255 Press    =       501.5179 
-Volume   =     10785.1439 
----------------- Step   510000 ----- CPU =   2765.3059 (sec) ----------------
-TotEng   =     -3287.2293 KinEng   =       660.7313 Temp     =       306.1625 
-PotEng   =     -3947.9606 E_bond   =         0.9769 E_angle  =         1.3043 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       731.9271 
-E_coul   =     27015.5195 E_long   =    -31697.6884 Press    =       324.7076 
-Volume   =     10696.6079 
----------------- Step   515000 ----- CPU =   2791.1283 (sec) ----------------
-TotEng   =     -3331.8478 KinEng   =       676.2530 Temp     =       313.3548 
-PotEng   =     -4008.1008 E_bond   =         2.0756 E_angle  =         1.8035 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       750.0214 
-E_coul   =     26935.0844 E_long   =    -31697.0857 Press    =       -37.1603 
-Volume   =     10885.1045 
----------------- Step   520000 ----- CPU =   2817.0201 (sec) ----------------
-TotEng   =     -3300.1154 KinEng   =       660.9023 Temp     =       306.2418 
-PotEng   =     -3961.0177 E_bond   =         1.2646 E_angle  =         1.0446 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       779.5368 
-E_coul   =     26954.3742 E_long   =    -31697.2380 Press    =       430.1479 
-Volume   =     11080.0478 
----------------- Step   525000 ----- CPU =   2844.8141 (sec) ----------------
-TotEng   =     -3330.6155 KinEng   =       640.1286 Temp     =       296.6159 
-PotEng   =     -3970.7442 E_bond   =         0.8661 E_angle  =         2.1870 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       742.8676 
-E_coul   =     26980.8170 E_long   =    -31697.4819 Press    =      -337.1684 
-Volume   =     11130.2111 
----------------- Step   530000 ----- CPU =   2872.5555 (sec) ----------------
-TotEng   =     -3286.4935 KinEng   =       664.7684 Temp     =       308.0332 
-PotEng   =     -3951.2619 E_bond   =         0.5712 E_angle  =         1.2135 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       768.0906 
-E_coul   =     26974.3880 E_long   =    -31695.5251 Press    =       497.9143 
-Volume   =     11091.8396 
----------------- Step   535000 ----- CPU =   2899.8602 (sec) ----------------
-TotEng   =     -3283.7682 KinEng   =       658.5636 Temp     =       305.1581 
-PotEng   =     -3942.3318 E_bond   =         1.8519 E_angle  =         2.0985 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       691.5664 
-E_coul   =     27061.6751 E_long   =    -31699.5237 Press    =     -1001.2357 
-Volume   =     11006.3734 
----------------- Step   540000 ----- CPU =   2927.0656 (sec) ----------------
-TotEng   =     -3311.3096 KinEng   =       677.0431 Temp     =       313.7209 
-PotEng   =     -3988.3527 E_bond   =         1.2073 E_angle  =         3.4420 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       732.9881 
-E_coul   =     26971.7891 E_long   =    -31697.7791 Press    =      -447.8375 
-Volume   =     11071.8107 
----------------- Step   545000 ----- CPU =   2954.6826 (sec) ----------------
-TotEng   =     -3353.7934 KinEng   =       615.3086 Temp     =       285.1150 
-PotEng   =     -3969.1020 E_bond   =         1.5301 E_angle  =         1.1897 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       710.5437 
-E_coul   =     27016.5140 E_long   =    -31698.8795 Press    =      -826.3433 
-Volume   =     10909.8948 
----------------- Step   550000 ----- CPU =   2982.1374 (sec) ----------------
-TotEng   =     -3251.4687 KinEng   =       663.1567 Temp     =       307.2864 
-PotEng   =     -3914.6254 E_bond   =         1.0660 E_angle  =         2.3139 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       741.0021 
-E_coul   =     27039.1944 E_long   =    -31698.2018 Press    =       310.7260 
-Volume   =     10970.9199 
----------------- Step   555000 ----- CPU =   3009.4498 (sec) ----------------
-TotEng   =     -3277.7880 KinEng   =       671.9088 Temp     =       311.3418 
-PotEng   =     -3949.6968 E_bond   =         1.8000 E_angle  =         1.7733 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       766.5882 
-E_coul   =     26972.7890 E_long   =    -31692.6473 Press    =      1278.0270 
-Volume   =     10782.3895 
----------------- Step   560000 ----- CPU =   3036.8619 (sec) ----------------
-TotEng   =     -3337.6602 KinEng   =       621.0388 Temp     =       287.7702 
-PotEng   =     -3958.6990 E_bond   =         0.1542 E_angle  =         1.2319 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       757.0583 
-E_coul   =     26978.6809 E_long   =    -31695.8244 Press    =       -58.1022 
-Volume   =     11167.0071 
----------------- Step   565000 ----- CPU =   3064.8655 (sec) ----------------
-TotEng   =     -3320.8713 KinEng   =       639.5843 Temp     =       296.3636 
-PotEng   =     -3960.4556 E_bond   =         1.5682 E_angle  =         1.5760 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       773.0540 
-E_coul   =     26962.0989 E_long   =    -31698.7527 Press    =       354.7496 
-Volume   =     10991.5456 
----------------- Step   570000 ----- CPU =   3092.2552 (sec) ----------------
-TotEng   =     -3283.5884 KinEng   =       669.4225 Temp     =       310.1898 
-PotEng   =     -3953.0109 E_bond   =         0.9776 E_angle  =         0.5726 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       751.0253 
-E_coul   =     26992.6480 E_long   =    -31698.2344 Press    =       213.1690 
-Volume   =     11011.4297 
----------------- Step   575000 ----- CPU =   3120.0002 (sec) ----------------
-TotEng   =     -3282.6866 KinEng   =       642.7868 Temp     =       297.8476 
-PotEng   =     -3925.4735 E_bond   =         0.8055 E_angle  =         3.8914 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       753.3415 
-E_coul   =     27013.4399 E_long   =    -31696.9517 Press    =       387.8683 
-Volume   =     10996.1508 
----------------- Step   580000 ----- CPU =   3147.9186 (sec) ----------------
-TotEng   =     -3306.5688 KinEng   =       624.7193 Temp     =       289.4757 
-PotEng   =     -3931.2881 E_bond   =         0.8176 E_angle  =         2.0363 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       715.2757 
-E_coul   =     27050.5309 E_long   =    -31699.9486 Press    =      -361.0969 
-Volume   =     11202.7077 
----------------- Step   585000 ----- CPU =   3175.3927 (sec) ----------------
-TotEng   =     -3259.3174 KinEng   =       669.9141 Temp     =       310.4175 
-PotEng   =     -3929.2315 E_bond   =         0.7810 E_angle  =         2.2160 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       694.8412 
-E_coul   =     27066.8772 E_long   =    -31693.9470 Press    =      -740.0161 
-Volume   =     11070.6616 
----------------- Step   590000 ----- CPU =   3202.7119 (sec) ----------------
-TotEng   =     -3293.9750 KinEng   =       645.6611 Temp     =       299.1795 
-PotEng   =     -3939.6361 E_bond   =         1.6028 E_angle  =         0.5910 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       779.0970 
-E_coul   =     26974.4425 E_long   =    -31695.3694 Press    =       630.8082 
-Volume   =     10933.9243 
----------------- Step   595000 ----- CPU =   3230.0867 (sec) ----------------
-TotEng   =     -3280.9159 KinEng   =       639.0575 Temp     =       296.1195 
-PotEng   =     -3919.9734 E_bond   =         1.7545 E_angle  =         1.4886 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       754.3494 
-E_coul   =     27018.6068 E_long   =    -31696.1726 Press    =        74.1736 
-Volume   =     11077.7513 
-adapt  lambda = 0.7  q1 = -0.168  q2 = 0.042
----------------- Step   600000 ----- CPU =   3257.5516 (sec) ----------------
-TotEng   =     -3286.7557 KinEng   =       673.5752 Temp     =       312.1140 
-PotEng   =     -3960.3309 E_bond   =         0.8551 E_angle  =         1.5229 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       805.7113 
-E_coul   =     26928.3190 E_long   =    -31696.7391 Press    =      1286.1393 
-Volume   =     10980.9960 
----------------- Step   605000 ----- CPU =   3283.4868 (sec) ----------------
-TotEng   =     -3283.7584 KinEng   =       653.8057 Temp     =       302.9534 
-PotEng   =     -3937.5641 E_bond   =         0.9593 E_angle  =         1.3464 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       755.1544 
-E_coul   =     27000.6133 E_long   =    -31695.6376 Press    =       421.5802 
-Volume   =     10840.7329 
----------------- Step   610000 ----- CPU =   3308.9074 (sec) ----------------
-TotEng   =     -3366.7656 KinEng   =       632.3441 Temp     =       293.0088 
-PotEng   =     -3999.1097 E_bond   =         1.5934 E_angle  =         1.2498 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       759.5897 
-E_coul   =     26932.6108 E_long   =    -31694.1534 Press    =        70.0111 
-Volume   =     10891.6713 
----------------- Step   615000 ----- CPU =   3335.0049 (sec) ----------------
-TotEng   =     -3323.1866 KinEng   =       667.8655 Temp     =       309.4683 
-PotEng   =     -3991.0521 E_bond   =         0.8031 E_angle  =         1.9722 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       713.3085 
-E_coul   =     26991.8036 E_long   =    -31698.9394 Press    =      -765.6580 
-Volume   =     11008.5002 
----------------- Step   620000 ----- CPU =   3361.2946 (sec) ----------------
-TotEng   =     -3282.1232 KinEng   =       637.8671 Temp     =       295.5680 
-PotEng   =     -3919.9904 E_bond   =         2.0027 E_angle  =         1.6630 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       739.6596 
-E_coul   =     27033.9645 E_long   =    -31697.2801 Press    =       779.6495 
-Volume   =     10593.4508 
----------------- Step   625000 ----- CPU =   3388.6103 (sec) ----------------
-TotEng   =     -3336.3780 KinEng   =       645.9420 Temp     =       299.3096 
-PotEng   =     -3982.3200 E_bond   =         1.2579 E_angle  =         0.8999 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       755.1157 
-E_coul   =     26957.1922 E_long   =    -31696.7856 Press    =        65.8139 
-Volume   =     10998.0327 
----------------- Step   630000 ----- CPU =   3415.8808 (sec) ----------------
-TotEng   =     -3280.5945 KinEng   =       631.6570 Temp     =       292.6904 
-PotEng   =     -3912.2515 E_bond   =         0.3270 E_angle  =         1.6595 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       728.9825 
-E_coul   =     27052.0286 E_long   =    -31695.2492 Press    =      -212.1891 
-Volume   =     11097.7487 
----------------- Step   635000 ----- CPU =   3443.0643 (sec) ----------------
-TotEng   =     -3314.5326 KinEng   =       655.5008 Temp     =       303.7388 
-PotEng   =     -3970.0334 E_bond   =         0.6726 E_angle  =         1.7240 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       658.2658 
-E_coul   =     27067.1854 E_long   =    -31697.8811 Press    =     -1715.1464 
-Volume   =     10945.8249 
----------------- Step   640000 ----- CPU =   3470.6671 (sec) ----------------
-TotEng   =     -3319.7689 KinEng   =       626.8453 Temp     =       290.4608 
-PotEng   =     -3946.6142 E_bond   =         1.3442 E_angle  =         1.9096 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       766.2298 
-E_coul   =     26980.5607 E_long   =    -31696.6585 Press    =       497.3238 
-Volume   =     11112.7744 
----------------- Step   645000 ----- CPU =   3498.0026 (sec) ----------------
-TotEng   =     -3271.5131 KinEng   =       676.6897 Temp     =       313.5571 
-PotEng   =     -3948.2027 E_bond   =         1.7611 E_angle  =         0.7674 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       748.5932 
-E_coul   =     26993.3967 E_long   =    -31692.7211 Press    =       303.2085 
-Volume   =     10907.6033 
----------------- Step   650000 ----- CPU =   3525.6279 (sec) ----------------
-TotEng   =     -3352.0976 KinEng   =       632.3797 Temp     =       293.0253 
-PotEng   =     -3984.4773 E_bond   =         2.3127 E_angle  =         2.0833 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       715.0669 
-E_coul   =     26993.7226 E_long   =    -31697.6629 Press    =      -986.8835 
-Volume   =     11145.3920 
----------------- Step   655000 ----- CPU =   3553.0480 (sec) ----------------
-TotEng   =     -3317.3159 KinEng   =       673.3862 Temp     =       312.0264 
-PotEng   =     -3990.7021 E_bond   =         0.3322 E_angle  =         2.3344 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       783.7337 
-E_coul   =     26917.7234 E_long   =    -31694.8258 Press    =       106.4784 
-Volume   =     11246.8534 
----------------- Step   660000 ----- CPU =   3580.5545 (sec) ----------------
-TotEng   =     -3358.6356 KinEng   =       612.2230 Temp     =       283.6853 
-PotEng   =     -3970.8586 E_bond   =         2.0466 E_angle  =         3.3559 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       757.7563 
-E_coul   =     26963.7833 E_long   =    -31697.8008 Press    =      -239.1874 
-Volume   =     11125.2455 
----------------- Step   665000 ----- CPU =   3607.5422 (sec) ----------------
-TotEng   =     -3281.1286 KinEng   =       665.6609 Temp     =       308.4467 
-PotEng   =     -3946.7895 E_bond   =         1.3869 E_angle  =         3.3384 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       718.2274 
-E_coul   =     27024.6577 E_long   =    -31694.3998 Press    =      -482.2415 
-Volume   =     11013.3465 
----------------- Step   670000 ----- CPU =   3634.4827 (sec) ----------------
-TotEng   =     -3295.0012 KinEng   =       628.4329 Temp     =       291.1964 
-PotEng   =     -3923.4341 E_bond   =         1.0698 E_angle  =         2.0100 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       728.2812 
-E_coul   =     27040.6610 E_long   =    -31695.4561 Press    =      -380.7799 
-Volume   =     11169.1631 
----------------- Step   675000 ----- CPU =   3662.6365 (sec) ----------------
-TotEng   =     -3276.3480 KinEng   =       663.2477 Temp     =       307.3286 
-PotEng   =     -3939.5958 E_bond   =         0.8179 E_angle  =         1.6618 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       772.4019 
-E_coul   =     26984.1332 E_long   =    -31698.6106 Press    =       642.5822 
-Volume   =     11009.7430 
----------------- Step   680000 ----- CPU =   3690.2744 (sec) ----------------
-TotEng   =     -3298.0899 KinEng   =       622.0408 Temp     =       288.2345 
-PotEng   =     -3920.1307 E_bond   =         1.7797 E_angle  =         2.3703 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       698.7714 
-E_coul   =     27072.8336 E_long   =    -31695.8857 Press    =      -420.0144 
-Volume   =     10950.2352 
----------------- Step   685000 ----- CPU =   3717.6477 (sec) ----------------
-TotEng   =     -3268.4644 KinEng   =       642.6689 Temp     =       297.7930 
-PotEng   =     -3911.1333 E_bond   =         1.2132 E_angle  =         0.7133 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       769.2296 
-E_coul   =     27014.8411 E_long   =    -31697.1304 Press    =       808.3071 
-Volume   =     10956.6940 
----------------- Step   690000 ----- CPU =   3744.9199 (sec) ----------------
-TotEng   =     -3330.4430 KinEng   =       658.4575 Temp     =       305.1089 
-PotEng   =     -3988.9005 E_bond   =         0.9855 E_angle  =         3.3230 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       792.4416 
-E_coul   =     26912.3387 E_long   =    -31697.9892 Press    =       326.9942 
-Volume   =     11264.0041 
----------------- Step   695000 ----- CPU =   3772.2522 (sec) ----------------
-TotEng   =     -3325.3946 KinEng   =       651.2336 Temp     =       301.7616 
-PotEng   =     -3976.6283 E_bond   =         2.3379 E_angle  =         1.3880 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       798.5773 
-E_coul   =     26919.2253 E_long   =    -31698.1568 Press    =       556.8012 
-Volume   =     11054.3589 
-adapt  lambda = 0.65  q1 = -0.156  q2 = 0.039
----------------- Step   700000 ----- CPU =   3799.9698 (sec) ----------------
-TotEng   =     -3288.5793 KinEng   =       635.8093 Temp     =       294.6144 
-PotEng   =     -3924.3886 E_bond   =         0.5552 E_angle  =         4.9859 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       747.6903 
-E_coul   =     27018.8816 E_long   =    -31696.5016 Press    =        71.5096 
-Volume   =     11052.1157 
----------------- Step   705000 ----- CPU =   3825.4573 (sec) ----------------
-TotEng   =     -3344.1917 KinEng   =       649.2507 Temp     =       300.8427 
-PotEng   =     -3993.4424 E_bond   =         1.6624 E_angle  =         3.0223 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       809.9483 
-E_coul   =     26887.4809 E_long   =    -31695.5563 Press    =       779.9936 
-Volume   =     11014.2710 
----------------- Step   710000 ----- CPU =   3851.4950 (sec) ----------------
-TotEng   =     -3269.6560 KinEng   =       650.9614 Temp     =       301.6354 
-PotEng   =     -3920.6174 E_bond   =         0.5061 E_angle  =         2.4603 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       704.7124 
-E_coul   =     27065.2091 E_long   =    -31693.5054 Press    =      -327.4397 
-Volume   =     10781.9768 
----------------- Step   715000 ----- CPU =   3877.7027 (sec) ----------------
-TotEng   =     -3288.5112 KinEng   =       660.8912 Temp     =       306.2366 
-PotEng   =     -3949.4024 E_bond   =         0.4205 E_angle  =         2.6574 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       715.6219 
-E_coul   =     27028.0560 E_long   =    -31696.1582 Press    =      -775.7687 
-Volume   =     11339.3919 
----------------- Step   720000 ----- CPU =   3903.5553 (sec) ----------------
-TotEng   =     -3341.2437 KinEng   =       658.8628 Temp     =       305.2967 
-PotEng   =     -4000.1066 E_bond   =         1.7683 E_angle  =         2.4952 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       758.2992 
-E_coul   =     26932.1676 E_long   =    -31694.8368 Press    =      -161.0121 
-Volume   =     10962.8407 
----------------- Step   725000 ----- CPU =   3930.7256 (sec) ----------------
-TotEng   =     -3311.6543 KinEng   =       628.7296 Temp     =       291.3339 
-PotEng   =     -3940.3839 E_bond   =         1.8277 E_angle  =         1.5407 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       756.1159 
-E_coul   =     26995.6372 E_long   =    -31695.5054 Press    =       229.3290 
-Volume   =     11162.7128 
----------------- Step   730000 ----- CPU =   3958.7239 (sec) ----------------
-TotEng   =     -3338.2434 KinEng   =       634.0390 Temp     =       293.7941 
-PotEng   =     -3972.2824 E_bond   =         0.7059 E_angle  =         3.7185 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       723.0949 
-E_coul   =     26996.5515 E_long   =    -31696.3532 Press    =      -709.8180 
-Volume   =     11037.0003 
----------------- Step   735000 ----- CPU =   3986.0359 (sec) ----------------
-TotEng   =     -3289.6210 KinEng   =       672.1766 Temp     =       311.4659 
-PotEng   =     -3961.7976 E_bond   =         1.2229 E_angle  =         2.9072 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       764.5196 
-E_coul   =     26965.8978 E_long   =    -31696.3451 Press    =       407.4248 
-Volume   =     10913.0841 
----------------- Step   740000 ----- CPU =   4013.4834 (sec) ----------------
-TotEng   =     -3313.7001 KinEng   =       639.5373 Temp     =       296.3419 
-PotEng   =     -3953.2374 E_bond   =         3.1088 E_angle  =         1.9351 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       758.2480 
-E_coul   =     26980.1792 E_long   =    -31696.7085 Press    =       401.3674 
-Volume   =     10968.0286 
----------------- Step   745000 ----- CPU =   4040.8006 (sec) ----------------
-TotEng   =     -3280.4813 KinEng   =       655.6999 Temp     =       303.8311 
-PotEng   =     -3936.1812 E_bond   =         2.1691 E_angle  =         1.7080 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       762.7674 
-E_coul   =     26989.9009 E_long   =    -31692.7266 Press    =       517.1966 
-Volume   =     10913.6924 
----------------- Step   750000 ----- CPU =   4068.2321 (sec) ----------------
-TotEng   =     -3352.7051 KinEng   =       635.8785 Temp     =       294.6465 
-PotEng   =     -3988.5836 E_bond   =         2.0759 E_angle  =         3.6742 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       810.6886 
-E_coul   =     26891.9003 E_long   =    -31696.9227 Press    =       950.4682 
-Volume   =     11004.4252 
----------------- Step   755000 ----- CPU =   4096.4055 (sec) ----------------
-TotEng   =     -3306.2564 KinEng   =       666.7237 Temp     =       308.9392 
-PotEng   =     -3972.9801 E_bond   =         2.1891 E_angle  =         2.1114 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       766.7083 
-E_coul   =     26950.4019 E_long   =    -31694.3908 Press    =      1057.5569 
-Volume   =     10654.0804 
----------------- Step   760000 ----- CPU =   4124.3585 (sec) ----------------
-TotEng   =     -3337.0546 KinEng   =       655.8825 Temp     =       303.9157 
-PotEng   =     -3992.9371 E_bond   =         1.3200 E_angle  =         1.3829 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       704.5964 
-E_coul   =     26993.8781 E_long   =    -31694.1145 Press    =      -857.1421 
-Volume   =     10834.6402 
----------------- Step   765000 ----- CPU =   4151.7020 (sec) ----------------
-TotEng   =     -3400.1961 KinEng   =       604.5937 Temp     =       280.1501 
-PotEng   =     -4004.7898 E_bond   =         0.3957 E_angle  =         1.6042 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       798.2570 
-E_coul   =     26891.1516 E_long   =    -31696.1984 Press    =       641.8381 
-Volume   =     10857.5803 
----------------- Step   770000 ----- CPU =   4179.2232 (sec) ----------------
-TotEng   =     -3350.8602 KinEng   =       617.3569 Temp     =       286.0641 
-PotEng   =     -3968.2171 E_bond   =         1.2583 E_angle  =         1.2214 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       754.4811 
-E_coul   =     26968.9555 E_long   =    -31694.1334 Press    =       297.4269 
-Volume   =     10856.9968 
----------------- Step   775000 ----- CPU =   4207.1601 (sec) ----------------
-TotEng   =     -3361.0646 KinEng   =       624.2634 Temp     =       289.2644 
-PotEng   =     -3985.3280 E_bond   =         1.3450 E_angle  =         2.2580 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       751.4128 
-E_coul   =     26956.4562 E_long   =    -31696.8000 Press    =        -3.7759 
-Volume   =     10901.2024 
----------------- Step   780000 ----- CPU =   4234.9411 (sec) ----------------
-TotEng   =     -3374.2917 KinEng   =       606.1081 Temp     =       280.8518 
-PotEng   =     -3980.3998 E_bond   =         2.4530 E_angle  =         0.5237 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       753.8216 
-E_coul   =     26957.5402 E_long   =    -31694.7383 Press    =       265.2023 
-Volume   =     10862.5987 
----------------- Step   785000 ----- CPU =   4262.7893 (sec) ----------------
-TotEng   =     -3358.1140 KinEng   =       614.2647 Temp     =       284.6313 
-PotEng   =     -3972.3787 E_bond   =         0.1975 E_angle  =         1.2500 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       812.1718 
-E_coul   =     26913.2141 E_long   =    -31699.2121 Press    =       933.9179 
-Volume   =     11203.1131 
----------------- Step   790000 ----- CPU =   4289.8632 (sec) ----------------
-TotEng   =     -3258.5200 KinEng   =       664.5478 Temp     =       307.9309 
-PotEng   =     -3923.0678 E_bond   =         0.4689 E_angle  =         1.3421 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       751.1048 
-E_coul   =     27019.2802 E_long   =    -31695.2638 Press    =       148.3227 
-Volume   =     11158.1035 
----------------- Step   795000 ----- CPU =   4317.3108 (sec) ----------------
-TotEng   =     -3281.0787 KinEng   =       676.5769 Temp     =       313.5049 
-PotEng   =     -3957.6556 E_bond   =         0.3541 E_angle  =         1.7465 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       716.7517 
-E_coul   =     27018.3164 E_long   =    -31694.8243 Press    =      -861.2890 
-Volume   =     11145.1045 
-adapt  lambda = 0.6  q1 = -0.144  q2 = 0.036
----------------- Step   800000 ----- CPU =   4345.0384 (sec) ----------------
-TotEng   =     -3336.2824 KinEng   =       643.2815 Temp     =       298.0768 
-PotEng   =     -3979.5639 E_bond   =         1.2605 E_angle  =         1.6899 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       762.3939 
-E_coul   =     26951.2911 E_long   =    -31696.1994 Press    =       502.7766 
-Volume   =     10811.0653 
----------------- Step   805000 ----- CPU =   4371.1398 (sec) ----------------
-TotEng   =     -3300.1895 KinEng   =       672.6202 Temp     =       311.6715 
-PotEng   =     -3972.8097 E_bond   =         0.9570 E_angle  =         1.3213 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       777.9901 
-E_coul   =     26941.8238 E_long   =    -31694.9018 Press    =       549.6916 
-Volume   =     11008.3494 
----------------- Step   810000 ----- CPU =   4396.4437 (sec) ----------------
-TotEng   =     -3299.7519 KinEng   =       665.7491 Temp     =       308.4876 
-PotEng   =     -3965.5010 E_bond   =         1.0042 E_angle  =         1.7856 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       755.4246 
-E_coul   =     26972.2428 E_long   =    -31695.9581 Press    =        91.6614 
-Volume   =     11053.3374 
----------------- Step   815000 ----- CPU =   4421.5488 (sec) ----------------
-TotEng   =     -3293.5422 KinEng   =       662.9807 Temp     =       307.2048 
-PotEng   =     -3956.5229 E_bond   =         1.9925 E_angle  =         1.6531 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       734.6662 
-E_coul   =     27001.5071 E_long   =    -31696.3418 Press    =      -595.9048 
-Volume   =     11215.8040 
----------------- Step   820000 ----- CPU =   4447.1064 (sec) ----------------
-TotEng   =     -3233.1271 KinEng   =       681.2027 Temp     =       315.6483 
-PotEng   =     -3914.3298 E_bond   =         0.7782 E_angle  =         2.0051 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       717.7468 
-E_coul   =     27059.2001 E_long   =    -31694.0600 Press    =      -146.3384 
-Volume   =     10889.4404 
----------------- Step   825000 ----- CPU =   4475.3283 (sec) ----------------
-TotEng   =     -3260.3312 KinEng   =       662.8299 Temp     =       307.1350 
-PotEng   =     -3923.1612 E_bond   =         0.7682 E_angle  =         1.9354 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       722.5658 
-E_coul   =     27046.7824 E_long   =    -31695.2129 Press    =       161.3802 
-Volume   =     10800.3475 
----------------- Step   830000 ----- CPU =   4502.6951 (sec) ----------------
-TotEng   =     -3307.4545 KinEng   =       638.6755 Temp     =       295.9425 
-PotEng   =     -3946.1300 E_bond   =         0.8319 E_angle  =         1.6169 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       746.9757 
-E_coul   =     27000.4327 E_long   =    -31695.9871 Press    =      -238.7388 
-Volume   =     11104.3415 
----------------- Step   835000 ----- CPU =   4530.2172 (sec) ----------------
-TotEng   =     -3336.5643 KinEng   =       642.1350 Temp     =       297.5455 
-PotEng   =     -3978.6993 E_bond   =         0.3253 E_angle  =         1.2003 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       796.7111 
-E_coul   =     26917.8657 E_long   =    -31694.8018 Press    =      1182.8943 
-Volume   =     10791.7495 
----------------- Step   840000 ----- CPU =   4558.0869 (sec) ----------------
-TotEng   =     -3327.6869 KinEng   =       619.5112 Temp     =       287.0624 
-PotEng   =     -3947.1981 E_bond   =         1.2011 E_angle  =         1.9038 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       716.5719 
-E_coul   =     27026.8654 E_long   =    -31693.7403 Press    =      -751.9425 
-Volume   =     11095.8942 
----------------- Step   845000 ----- CPU =   4585.6327 (sec) ----------------
-TotEng   =     -3337.3124 KinEng   =       643.0616 Temp     =       297.9749 
-PotEng   =     -3980.3740 E_bond   =         1.6343 E_angle  =         2.2284 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       747.0550 
-E_coul   =     26963.4720 E_long   =    -31694.7637 Press    =       141.4922 
-Volume   =     10688.1094 
----------------- Step   850000 ----- CPU =   4613.1314 (sec) ----------------
-TotEng   =     -3276.4025 KinEng   =       647.3447 Temp     =       299.9596 
-PotEng   =     -3923.7472 E_bond   =         0.3566 E_angle  =         1.7346 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       715.1900 
-E_coul   =     27052.3778 E_long   =    -31693.4063 Press    =      -490.7275 
-Volume   =     11153.1257 
----------------- Step   855000 ----- CPU =   4641.0584 (sec) ----------------
-TotEng   =     -3340.3328 KinEng   =       631.4017 Temp     =       292.5721 
-PotEng   =     -3971.7345 E_bond   =         0.9481 E_angle  =         2.8112 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       724.3134 
-E_coul   =     26995.2121 E_long   =    -31695.0193 Press    =      -644.9582 
-Volume   =     11078.5991 
----------------- Step   860000 ----- CPU =   4669.2265 (sec) ----------------
-TotEng   =     -3356.8111 KinEng   =       604.3476 Temp     =       280.0360 
-PotEng   =     -3961.1586 E_bond   =         0.8874 E_angle  =         2.2071 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       716.3946 
-E_coul   =     27018.5057 E_long   =    -31699.1534 Press    =      -518.2708 
-Volume   =     10847.6844 
----------------- Step   865000 ----- CPU =   4696.8535 (sec) ----------------
-TotEng   =     -3336.2457 KinEng   =       641.8125 Temp     =       297.3961 
-PotEng   =     -3978.0582 E_bond   =         0.5182 E_angle  =         2.4374 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       775.2924 
-E_coul   =     26938.7115 E_long   =    -31695.0176 Press    =       691.2574 
-Volume   =     10864.8508 
----------------- Step   870000 ----- CPU =   4724.2122 (sec) ----------------
-TotEng   =     -3287.6912 KinEng   =       655.5411 Temp     =       303.7575 
-PotEng   =     -3943.2324 E_bond   =         1.2653 E_angle  =         2.2389 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       765.8111 
-E_coul   =     26983.7331 E_long   =    -31696.2808 Press    =       602.2266 
-Volume   =     10952.3684 
----------------- Step   875000 ----- CPU =   4751.8166 (sec) ----------------
-TotEng   =     -3302.6988 KinEng   =       634.6543 Temp     =       294.0792 
-PotEng   =     -3937.3531 E_bond   =         1.1109 E_angle  =         1.9110 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       732.9282 
-E_coul   =     27020.6188 E_long   =    -31693.9219 Press    =      -483.3578 
-Volume   =     11119.6363 
----------------- Step   880000 ----- CPU =   4779.5497 (sec) ----------------
-TotEng   =     -3301.8949 KinEng   =       646.5954 Temp     =       299.6124 
-PotEng   =     -3948.4903 E_bond   =         1.0064 E_angle  =         0.6885 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       729.0609 
-E_coul   =     27018.4285 E_long   =    -31697.6746 Press    =      -140.7106 
-Volume   =     10964.6585 
----------------- Step   885000 ----- CPU =   4807.2673 (sec) ----------------
-TotEng   =     -3331.2164 KinEng   =       639.9109 Temp     =       296.5150 
-PotEng   =     -3971.1274 E_bond   =         0.2985 E_angle  =         1.9349 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       767.4527 
-E_coul   =     26952.0329 E_long   =    -31692.8464 Press    =       186.7991 
-Volume   =     11106.7627 
----------------- Step   890000 ----- CPU =   4834.9897 (sec) ----------------
-TotEng   =     -3266.5429 KinEng   =       673.0280 Temp     =       311.8604 
-PotEng   =     -3939.5709 E_bond   =         0.8094 E_angle  =         0.5100 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       682.4430 
-E_coul   =     27071.3907 E_long   =    -31694.7239 Press    =     -1261.4741 
-Volume   =     10981.3405 
----------------- Step   895000 ----- CPU =   4863.1078 (sec) ----------------
-TotEng   =     -3226.5789 KinEng   =       701.4012 Temp     =       325.0077 
-PotEng   =     -3927.9802 E_bond   =         0.6393 E_angle  =         2.4529 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       792.4506 
-E_coul   =     26971.2703 E_long   =    -31694.7933 Press    =      1386.0314 
-Volume   =     10977.0769 
-adapt  lambda = 0.55  q1 = -0.132  q2 = 0.033
----------------- Step   900000 ----- CPU =   4890.7673 (sec) ----------------
-TotEng   =     -3312.1936 KinEng   =       626.0833 Temp     =       290.1077 
-PotEng   =     -3938.2769 E_bond   =         1.0771 E_angle  =         1.2333 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       745.6329 
-E_coul   =     27006.8881 E_long   =    -31693.1084 Press    =       235.4017 
-Volume   =     10879.3495 
----------------- Step   905000 ----- CPU =   4916.7764 (sec) ----------------
-TotEng   =     -3269.5724 KinEng   =       647.4385 Temp     =       300.0031 
-PotEng   =     -3917.0109 E_bond   =         0.3909 E_angle  =         1.2848 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       759.3629 
-E_coul   =     27018.1343 E_long   =    -31696.1838 Press    =       835.7695 
-Volume   =     10836.0582 
----------------- Step   910000 ----- CPU =   4942.7826 (sec) ----------------
-TotEng   =     -3259.7098 KinEng   =       619.8806 Temp     =       287.2336 
-PotEng   =     -3879.5904 E_bond   =         1.1693 E_angle  =         0.9127 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       707.7481 
-E_coul   =     27105.0203 E_long   =    -31694.4408 Press    =      -267.7404 
-Volume   =     10986.2906 
----------------- Step   915000 ----- CPU =   4968.8374 (sec) ----------------
-TotEng   =     -3341.9220 KinEng   =       658.8574 Temp     =       305.2942 
-PotEng   =     -4000.7794 E_bond   =         1.4726 E_angle  =         0.8096 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       785.7065 
-E_coul   =     26903.0517 E_long   =    -31691.8198 Press    =       687.5198 
-Volume   =     10886.2840 
----------------- Step   920000 ----- CPU =   4994.7148 (sec) ----------------
-TotEng   =     -3314.5066 KinEng   =       656.7345 Temp     =       304.3105 
-PotEng   =     -3971.2411 E_bond   =         0.6578 E_angle  =         1.4449 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       775.6482 
-E_coul   =     26945.6965 E_long   =    -31694.6885 Press    =       630.1847 
-Volume   =     10869.9866 
----------------- Step   925000 ----- CPU =   5022.3581 (sec) ----------------
-TotEng   =     -3288.4747 KinEng   =       665.8206 Temp     =       308.5207 
-PotEng   =     -3954.2953 E_bond   =         1.0554 E_angle  =         0.7692 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       711.8217 
-E_coul   =     27029.4972 E_long   =    -31697.4388 Press    =      -809.0469 
-Volume   =     11120.1189 
----------------- Step   930000 ----- CPU =   5049.7078 (sec) ----------------
-TotEng   =     -3352.6639 KinEng   =       627.0933 Temp     =       290.5757 
-PotEng   =     -3979.7572 E_bond   =         0.4325 E_angle  =         0.4331 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       787.8530 
-E_coul   =     26925.6212 E_long   =    -31694.0970 Press    =       863.2074 
-Volume   =     10927.3009 
----------------- Step   935000 ----- CPU =   5077.2422 (sec) ----------------
-TotEng   =     -3280.7395 KinEng   =       679.4103 Temp     =       314.8178 
-PotEng   =     -3960.1499 E_bond   =         1.1599 E_angle  =         0.6663 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       754.7681 
-E_coul   =     26977.6971 E_long   =    -31694.4413 Press    =       161.1885 
-Volume   =     11115.0598 
----------------- Step   940000 ----- CPU =   5104.4391 (sec) ----------------
-TotEng   =     -3300.4970 KinEng   =       630.9986 Temp     =       292.3853 
-PotEng   =     -3931.4956 E_bond   =         0.8688 E_angle  =         1.1137 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       726.7836 
-E_coul   =     27033.2681 E_long   =    -31693.5298 Press    =      -475.6142 
-Volume   =     11062.6843 
----------------- Step   945000 ----- CPU =   5131.4314 (sec) ----------------
-TotEng   =     -3346.5608 KinEng   =       616.6969 Temp     =       285.7583 
-PotEng   =     -3963.2577 E_bond   =         0.3448 E_angle  =         1.9115 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       797.3150 
-E_coul   =     26936.1655 E_long   =    -31698.9945 Press    =       597.9085 
-Volume   =     11114.3826 
----------------- Step   950000 ----- CPU =   5159.3263 (sec) ----------------
-TotEng   =     -3313.8562 KinEng   =       685.1862 Temp     =       317.4942 
-PotEng   =     -3999.0424 E_bond   =         0.6345 E_angle  =         1.1502 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       718.1055 
-E_coul   =     26974.9467 E_long   =    -31693.8792 Press    =     -1194.5242 
-Volume   =     11191.3655 
----------------- Step   955000 ----- CPU =   5187.3048 (sec) ----------------
-TotEng   =     -3329.6028 KinEng   =       646.1704 Temp     =       299.4154 
-PotEng   =     -3975.7732 E_bond   =         0.6317 E_angle  =         0.9622 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       745.9271 
-E_coul   =     26972.4705 E_long   =    -31695.7647 Press    =      -269.3523 
-Volume   =     11128.2312 
----------------- Step   960000 ----- CPU =   5215.0641 (sec) ----------------
-TotEng   =     -3289.4357 KinEng   =       647.6506 Temp     =       300.1013 
-PotEng   =     -3937.0863 E_bond   =         0.7613 E_angle  =         0.8934 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       724.8564 
-E_coul   =     27033.0068 E_long   =    -31696.6042 Press    =       234.6366 
-Volume   =     10878.8053 
----------------- Step   965000 ----- CPU =   5242.5417 (sec) ----------------
-TotEng   =     -3288.1023 KinEng   =       629.7627 Temp     =       291.8126 
-PotEng   =     -3917.8651 E_bond   =         0.8472 E_angle  =         0.6794 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       711.8736 
-E_coul   =     27064.8380 E_long   =    -31696.1033 Press    =      -141.6922 
-Volume   =     10926.9460 
----------------- Step   970000 ----- CPU =   5270.5338 (sec) ----------------
-TotEng   =     -3310.9365 KinEng   =       650.0001 Temp     =       301.1900 
-PotEng   =     -3960.9366 E_bond   =         0.9977 E_angle  =         1.7178 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       707.4173 
-E_coul   =     27024.0667 E_long   =    -31695.1362 Press    =      -563.1140 
-Volume   =     10769.4456 
----------------- Step   975000 ----- CPU =   5298.9352 (sec) ----------------
-TotEng   =     -3324.1423 KinEng   =       658.3141 Temp     =       305.0424 
-PotEng   =     -3982.4564 E_bond   =         0.9179 E_angle  =         1.8462 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       735.1133 
-E_coul   =     26974.0436 E_long   =    -31694.3775 Press    =      -637.7186 
-Volume   =     11228.7596 
----------------- Step   980000 ----- CPU =   5326.6612 (sec) ----------------
-TotEng   =     -3234.6135 KinEng   =       674.2102 Temp     =       312.4082 
-PotEng   =     -3908.8237 E_bond   =         0.3346 E_angle  =         1.3397 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       765.4657 
-E_coul   =     27017.1859 E_long   =    -31693.1495 Press    =       508.7792 
-Volume   =     11287.9131 
----------------- Step   985000 ----- CPU =   5354.0329 (sec) ----------------
-TotEng   =     -3281.0871 KinEng   =       652.8081 Temp     =       302.4912 
-PotEng   =     -3933.8952 E_bond   =         0.8022 E_angle  =         0.5516 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       744.1461 
-E_coul   =     27015.7604 E_long   =    -31695.1556 Press    =       497.8163 
-Volume   =     10855.7510 
----------------- Step   990000 ----- CPU =   5381.4068 (sec) ----------------
-TotEng   =     -3305.9913 KinEng   =       641.3567 Temp     =       297.1849 
-PotEng   =     -3947.3480 E_bond   =         0.0960 E_angle  =         1.2520 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       716.8477 
-E_coul   =     27026.9163 E_long   =    -31692.4600 Press    =     -1001.2136 
-Volume   =     11204.4359 
----------------- Step   995000 ----- CPU =   5409.6921 (sec) ----------------
-TotEng   =     -3273.5222 KinEng   =       683.8635 Temp     =       316.8812 
-PotEng   =     -3957.3857 E_bond   =         0.2469 E_angle  =         1.6182 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       689.2079 
-E_coul   =     27046.9720 E_long   =    -31695.4306 Press    =      -895.9458 
-Volume   =     10866.9412 
-adapt  lambda = 0.5  q1 = -0.12  q2 = 0.03
----------------- Step  1000000 ----- CPU =   5437.4936 (sec) ----------------
-TotEng   =     -3296.2655 KinEng   =       638.8819 Temp     =       296.0382 
-PotEng   =     -3935.1473 E_bond   =         1.1933 E_angle  =         1.1625 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       716.6961 
-E_coul   =     27041.9430 E_long   =    -31696.1423 Press    =      -132.6999 
-Volume   =     10887.9241 
----------------- Step  1005000 ----- CPU =   5464.2741 (sec) ----------------
-TotEng   =     -3274.9529 KinEng   =       650.8662 Temp     =       301.5913 
-PotEng   =     -3925.8191 E_bond   =         0.4248 E_angle  =         2.1567 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       719.1438 
-E_coul   =     27048.2309 E_long   =    -31695.7752 Press    =         0.4108 
-Volume   =     10802.5240 
----------------- Step  1010000 ----- CPU =   5490.3326 (sec) ----------------
-TotEng   =     -3304.3721 KinEng   =       640.2677 Temp     =       296.6803 
-PotEng   =     -3944.6399 E_bond   =         0.8315 E_angle  =         2.9513 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       741.4652 
-E_coul   =     27005.7119 E_long   =    -31695.5997 Press    =       -64.4707 
-Volume   =     11196.5312 
----------------- Step  1015000 ----- CPU =   5516.3642 (sec) ----------------
-TotEng   =     -3377.4192 KinEng   =       612.3764 Temp     =       283.7563 
-PotEng   =     -3989.7956 E_bond   =         0.5105 E_angle  =         1.1537 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       752.8854 
-E_coul   =     26951.8016 E_long   =    -31696.1468 Press    =       177.1126 
-Volume   =     10736.0232 
----------------- Step  1020000 ----- CPU =   5542.2410 (sec) ----------------
-TotEng   =     -3261.8392 KinEng   =       668.7391 Temp     =       309.8731 
-PotEng   =     -3930.5783 E_bond   =         1.4779 E_angle  =         1.2136 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       747.4257 
-E_coul   =     27013.2148 E_long   =    -31693.9103 Press    =      -627.7881 
-Volume   =     11607.3630 
----------------- Step  1025000 ----- CPU =   5569.4512 (sec) ----------------
-TotEng   =     -3284.1309 KinEng   =       647.4651 Temp     =       300.0154 
-PotEng   =     -3931.5961 E_bond   =         1.3715 E_angle  =         1.0437 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       765.3673 
-E_coul   =     26995.0999 E_long   =    -31694.4785 Press    =       908.2514 
-Volume   =     10889.5923 
----------------- Step  1030000 ----- CPU =   5596.7956 (sec) ----------------
-TotEng   =     -3279.3084 KinEng   =       602.8468 Temp     =       279.3406 
-PotEng   =     -3882.1552 E_bond   =         0.4863 E_angle  =         1.0688 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       749.1068 
-E_coul   =     27060.0066 E_long   =    -31692.8238 Press    =       343.0063 
-Volume   =     11115.0315 
----------------- Step  1035000 ----- CPU =   5624.9557 (sec) ----------------
-TotEng   =     -3306.9866 KinEng   =       640.1626 Temp     =       296.6316 
-PotEng   =     -3947.1492 E_bond   =         0.3087 E_angle  =         1.0253 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       724.7787 
-E_coul   =     27022.1229 E_long   =    -31695.3848 Press    =      -531.9147 
-Volume   =     11070.0815 
----------------- Step  1040000 ----- CPU =   5652.5050 (sec) ----------------
-TotEng   =     -3377.2811 KinEng   =       660.1979 Temp     =       305.9153 
-PotEng   =     -4037.4790 E_bond   =         0.6357 E_angle  =         0.5782 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       742.5235 
-E_coul   =     26916.6787 E_long   =    -31697.8950 Press    =      -501.6576 
-Volume   =     10802.6632 
----------------- Step  1045000 ----- CPU =   5680.2474 (sec) ----------------
-TotEng   =     -3261.2247 KinEng   =       666.7437 Temp     =       308.9485 
-PotEng   =     -3927.9684 E_bond   =         0.4041 E_angle  =         0.9185 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       709.0300 
-E_coul   =     27055.3931 E_long   =    -31693.7141 Press    =      -265.2374 
-Volume   =     10985.2320 
----------------- Step  1050000 ----- CPU =   5707.8911 (sec) ----------------
-TotEng   =     -3263.7081 KinEng   =       670.0555 Temp     =       310.4830 
-PotEng   =     -3933.7636 E_bond   =         0.2667 E_angle  =         0.5385 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       739.7412 
-E_coul   =     27022.2885 E_long   =    -31696.5984 Press    =       499.8930 
-Volume   =     10946.5772 
----------------- Step  1055000 ----- CPU =   5735.8052 (sec) ----------------
-TotEng   =     -3307.9931 KinEng   =       633.5333 Temp     =       293.5598 
-PotEng   =     -3941.5263 E_bond   =         1.2018 E_angle  =         0.7015 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       774.2093 
-E_coul   =     26976.3404 E_long   =    -31693.9793 Press    =      1332.9812 
-Volume   =     10691.2076 
----------------- Step  1060000 ----- CPU =   5764.0259 (sec) ----------------
-TotEng   =     -3324.0435 KinEng   =       631.8216 Temp     =       292.7666 
-PotEng   =     -3955.8650 E_bond   =         0.7449 E_angle  =         0.5605 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       724.2444 
-E_coul   =     27013.3714 E_long   =    -31694.7863 Press    =      -761.1404 
-Volume   =     11032.1955 
----------------- Step  1065000 ----- CPU =   5791.9994 (sec) ----------------
-TotEng   =     -3262.2758 KinEng   =       660.6425 Temp     =       306.1214 
-PotEng   =     -3922.9183 E_bond   =         0.9320 E_angle  =         0.8449 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       728.3094 
-E_coul   =     27043.3701 E_long   =    -31696.3746 Press    =       477.7757 
-Volume   =     10658.2586 
----------------- Step  1070000 ----- CPU =   5819.5403 (sec) ----------------
-TotEng   =     -3294.5752 KinEng   =       656.9539 Temp     =       304.4122 
-PotEng   =     -3951.5290 E_bond   =         0.8073 E_angle  =         2.0970 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       713.3096 
-E_coul   =     27029.7429 E_long   =    -31697.4858 Press    =      -447.8931 
-Volume   =     10874.2356 
----------------- Step  1075000 ----- CPU =   5847.5611 (sec) ----------------
-TotEng   =     -3302.9311 KinEng   =       655.3783 Temp     =       303.6821 
-PotEng   =     -3958.3093 E_bond   =         0.7108 E_angle  =         1.3775 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       700.9456 
-E_coul   =     27035.6816 E_long   =    -31697.0248 Press    =      -913.1596 
-Volume   =     11024.0874 
----------------- Step  1080000 ----- CPU =   5875.1709 (sec) ----------------
-TotEng   =     -3289.9715 KinEng   =       651.8641 Temp     =       302.0537 
-PotEng   =     -3941.8356 E_bond   =         0.7244 E_angle  =         1.1635 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       779.1603 
-E_coul   =     26971.6823 E_long   =    -31694.5661 Press    =       750.1701 
-Volume   =     11050.1684 
----------------- Step  1085000 ----- CPU =   5902.4028 (sec) ----------------
-TotEng   =     -3290.4534 KinEng   =       632.1725 Temp     =       292.9292 
-PotEng   =     -3922.6259 E_bond   =         0.8302 E_angle  =         1.8692 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       718.6715 
-E_coul   =     27047.9429 E_long   =    -31691.9397 Press    =      -307.5454 
-Volume   =     11060.4265 
----------------- Step  1090000 ----- CPU =   5930.1722 (sec) ----------------
-TotEng   =     -3297.5488 KinEng   =       648.1566 Temp     =       300.3358 
-PotEng   =     -3945.7054 E_bond   =         1.0991 E_angle  =         0.3624 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       744.3183 
-E_coul   =     27006.0864 E_long   =    -31697.5715 Press    =       431.0118 
-Volume   =     10818.5469 
----------------- Step  1095000 ----- CPU =   5958.4077 (sec) ----------------
-TotEng   =     -3320.1810 KinEng   =       651.6197 Temp     =       301.9405 
-PotEng   =     -3971.8008 E_bond   =         0.6051 E_angle  =         0.6326 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       728.2304 
-E_coul   =     26994.8722 E_long   =    -31696.1411 Press    =      -657.7104 
-Volume   =     11126.0712 
-adapt  lambda = 0.45  q1 = -0.108  q2 = 0.027
----------------- Step  1100000 ----- CPU =   5986.2441 (sec) ----------------
-TotEng   =     -3343.0100 KinEng   =       612.9768 Temp     =       284.0346 
-PotEng   =     -3955.9868 E_bond   =         0.3760 E_angle  =         2.5662 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       713.6723 
-E_coul   =     27022.3124 E_long   =    -31694.9137 Press    =      -764.2618 
-Volume   =     11200.4136 
----------------- Step  1105000 ----- CPU =   6011.8785 (sec) ----------------
-TotEng   =     -3349.6626 KinEng   =       629.0016 Temp     =       291.4600 
-PotEng   =     -3978.6643 E_bond   =         0.9333 E_angle  =         2.6912 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       738.7758 
-E_coul   =     26973.6123 E_long   =    -31694.6768 Press    =      -501.6489 
-Volume   =     10936.6270 
----------------- Step  1110000 ----- CPU =   6037.6148 (sec) ----------------
-TotEng   =     -3292.2912 KinEng   =       634.4623 Temp     =       293.9902 
-PotEng   =     -3926.7535 E_bond   =         1.7831 E_angle  =         1.4894 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       694.0458 
-E_coul   =     27067.2840 E_long   =    -31691.3558 Press    =      -964.4117 
-Volume   =     11112.4021 
----------------- Step  1115000 ----- CPU =   6064.4213 (sec) ----------------
-TotEng   =     -3241.8365 KinEng   =       666.9189 Temp     =       309.0296 
-PotEng   =     -3908.7554 E_bond   =         1.0831 E_angle  =         1.9588 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       740.1232 
-E_coul   =     27044.1006 E_long   =    -31696.0211 Press    =       437.7309 
-Volume   =     10988.0254 
----------------- Step  1120000 ----- CPU =   6090.1286 (sec) ----------------
-TotEng   =     -3289.5660 KinEng   =       668.1512 Temp     =       309.6007 
-PotEng   =     -3957.7172 E_bond   =         1.4795 E_angle  =         1.0472 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       771.0776 
-E_coul   =     26962.0610 E_long   =    -31693.3824 Press    =       648.6388 
-Volume   =     10877.4603 
----------------- Step  1125000 ----- CPU =   6118.2191 (sec) ----------------
-TotEng   =     -3283.6127 KinEng   =       663.3633 Temp     =       307.3821 
-PotEng   =     -3946.9760 E_bond   =         0.8431 E_angle  =         1.9178 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       730.2196 
-E_coul   =     27015.2721 E_long   =    -31695.2287 Press    =      -262.9660 
-Volume   =     11063.7889 
----------------- Step  1130000 ----- CPU =   6146.0056 (sec) ----------------
-TotEng   =     -3241.0721 KinEng   =       659.8300 Temp     =       305.7449 
-PotEng   =     -3900.9021 E_bond   =         1.5027 E_angle  =         1.3677 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       737.8407 
-E_coul   =     27051.9313 E_long   =    -31693.5445 Press    =       248.0902 
-Volume   =     11012.5468 
----------------- Step  1135000 ----- CPU =   6173.5991 (sec) ----------------
-TotEng   =     -3375.7369 KinEng   =       617.5565 Temp     =       286.1566 
-PotEng   =     -3993.2933 E_bond   =         1.5135 E_angle  =         0.9208 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       788.6894 
-E_coul   =     26913.0916 E_long   =    -31697.5087 Press    =       867.3764 
-Volume   =     10642.2709 
----------------- Step  1140000 ----- CPU =   6201.1020 (sec) ----------------
-TotEng   =     -3376.0502 KinEng   =       627.3341 Temp     =       290.6873 
-PotEng   =     -4003.3843 E_bond   =         0.6092 E_angle  =         1.4592 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       738.0354 
-E_coul   =     26952.6050 E_long   =    -31696.0932 Press    =      -319.0859 
-Volume   =     10859.0237 
----------------- Step  1145000 ----- CPU =   6228.2581 (sec) ----------------
-TotEng   =     -3304.6743 KinEng   =       641.8643 Temp     =       297.4201 
-PotEng   =     -3946.5386 E_bond   =         0.6666 E_angle  =         0.4645 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       761.4155 
-E_coul   =     26983.1563 E_long   =    -31692.2415 Press    =       598.2008 
-Volume   =     10917.8041 
----------------- Step  1150000 ----- CPU =   6255.7613 (sec) ----------------
-TotEng   =     -3297.5103 KinEng   =       632.3970 Temp     =       293.0332 
-PotEng   =     -3929.9072 E_bond   =         1.8131 E_angle  =         1.0486 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       751.0442 
-E_coul   =     27010.8459 E_long   =    -31694.6590 Press    =       256.3287 
-Volume   =     11027.2262 
----------------- Step  1155000 ----- CPU =   6283.5538 (sec) ----------------
-TotEng   =     -3315.3667 KinEng   =       628.3157 Temp     =       291.1421 
-PotEng   =     -3943.6824 E_bond   =         1.3123 E_angle  =         1.7312 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       755.3185 
-E_coul   =     26991.3847 E_long   =    -31693.4292 Press    =       448.3079 
-Volume   =     10915.4752 
----------------- Step  1160000 ----- CPU =   6310.5913 (sec) ----------------
-TotEng   =     -3300.5873 KinEng   =       650.4501 Temp     =       301.3985 
-PotEng   =     -3951.0374 E_bond   =         0.6260 E_angle  =         1.3427 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       759.1325 
-E_coul   =     26984.0583 E_long   =    -31696.1970 Press    =       190.8053 
-Volume   =     10987.6334 
----------------- Step  1165000 ----- CPU =   6338.0171 (sec) ----------------
-TotEng   =     -3273.5977 KinEng   =       644.6462 Temp     =       298.7092 
-PotEng   =     -3918.2439 E_bond   =         0.6685 E_angle  =         1.0933 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       742.3362 
-E_coul   =     27031.5415 E_long   =    -31693.8833 Press    =      -345.1881 
-Volume   =     11187.9818 
----------------- Step  1170000 ----- CPU =   6365.3917 (sec) ----------------
-TotEng   =     -3308.3642 KinEng   =       625.0951 Temp     =       289.6498 
-PotEng   =     -3933.4593 E_bond   =         1.0713 E_angle  =         1.1871 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       785.4167 
-E_coul   =     26970.4844 E_long   =    -31691.6188 Press    =       706.7337 
-Volume   =     11261.9859 
----------------- Step  1175000 ----- CPU =   6392.5152 (sec) ----------------
-TotEng   =     -3302.6498 KinEng   =       632.9887 Temp     =       293.3074 
-PotEng   =     -3935.6385 E_bond   =         1.1297 E_angle  =         1.4175 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       697.3090 
-E_coul   =     27062.0354 E_long   =    -31697.5301 Press    =     -1230.2302 
-Volume   =     11363.0202 
----------------- Step  1180000 ----- CPU =   6419.8531 (sec) ----------------
-TotEng   =     -3308.7158 KinEng   =       620.1626 Temp     =       287.3642 
-PotEng   =     -3928.8784 E_bond   =         0.9493 E_angle  =         0.6295 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       747.0858 
-E_coul   =     27019.3739 E_long   =    -31696.9169 Press    =        95.1147 
-Volume   =     10949.6017 
----------------- Step  1185000 ----- CPU =   6446.9492 (sec) ----------------
-TotEng   =     -3352.2289 KinEng   =       616.6951 Temp     =       285.7575 
-PotEng   =     -3968.9240 E_bond   =         0.5251 E_angle  =         1.0609 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       750.2099 
-E_coul   =     26974.8810 E_long   =    -31695.6009 Press    =       -23.4530 
-Volume   =     11088.3933 
----------------- Step  1190000 ----- CPU =   6474.2577 (sec) ----------------
-TotEng   =     -3339.9325 KinEng   =       654.4149 Temp     =       303.2357 
-PotEng   =     -3994.3473 E_bond   =         1.0102 E_angle  =         0.9210 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       731.4230 
-E_coul   =     26967.0692 E_long   =    -31694.7708 Press    =      -807.0512 
-Volume   =     11022.0607 
----------------- Step  1195000 ----- CPU =   6501.7561 (sec) ----------------
-TotEng   =     -3337.9707 KinEng   =       616.0344 Temp     =       285.4513 
-PotEng   =     -3954.0051 E_bond   =         1.4417 E_angle  =         1.7868 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       712.1733 
-E_coul   =     27026.4716 E_long   =    -31695.8785 Press    =     -1032.0712 
-Volume   =     11187.4679 
-adapt  lambda = 0.4  q1 = -0.096  q2 = 0.024
----------------- Step  1200000 ----- CPU =   6528.7647 (sec) ----------------
-TotEng   =     -3295.5942 KinEng   =       647.9350 Temp     =       300.2331 
-PotEng   =     -3943.5292 E_bond   =         0.9713 E_angle  =         1.9338 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       745.0100 
-E_coul   =     27003.6963 E_long   =    -31695.1407 Press    =      -214.3906 
-Volume   =     11054.8027 
----------------- Step  1205000 ----- CPU =   6554.3224 (sec) ----------------
-TotEng   =     -3324.1367 KinEng   =       641.7418 Temp     =       297.3634 
-PotEng   =     -3965.8784 E_bond   =         1.6221 E_angle  =         1.3727 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       719.7596 
-E_coul   =     27004.7309 E_long   =    -31693.3638 Press    =      -712.9115 
-Volume   =     10914.0572 
----------------- Step  1210000 ----- CPU =   6579.9551 (sec) ----------------
-TotEng   =     -3312.5056 KinEng   =       612.7555 Temp     =       283.9320 
-PotEng   =     -3925.2612 E_bond   =         0.6794 E_angle  =         3.0039 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       770.4074 
-E_coul   =     26993.2093 E_long   =    -31692.5612 Press    =       374.9037 
-Volume   =     11082.4131 
----------------- Step  1215000 ----- CPU =   6605.8829 (sec) ----------------
-TotEng   =     -3340.3554 KinEng   =       632.4787 Temp     =       293.0711 
-PotEng   =     -3972.8341 E_bond   =         1.1370 E_angle  =         0.9645 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       756.4382 
-E_coul   =     26961.2427 E_long   =    -31692.6166 Press    =       -30.0350 
-Volume   =     10941.0708 
----------------- Step  1220000 ----- CPU =   6631.2744 (sec) ----------------
-TotEng   =     -3270.9061 KinEng   =       653.6911 Temp     =       302.9003 
-PotEng   =     -3924.5972 E_bond   =         1.6036 E_angle  =         0.9444 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       715.9982 
-E_coul   =     27053.1843 E_long   =    -31696.3277 Press    =       -66.0629 
-Volume   =     10819.1004 
----------------- Step  1225000 ----- CPU =   6659.1838 (sec) ----------------
-TotEng   =     -3284.9256 KinEng   =       691.4105 Temp     =       320.3783 
-PotEng   =     -3976.3360 E_bond   =         2.4525 E_angle  =         0.9617 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       711.1953 
-E_coul   =     27003.5796 E_long   =    -31694.5252 Press    =      -727.4574 
-Volume   =     11118.5882 
----------------- Step  1230000 ----- CPU =   6686.8111 (sec) ----------------
-TotEng   =     -3278.9850 KinEng   =       653.7960 Temp     =       302.9489 
-PotEng   =     -3932.7810 E_bond   =         1.0215 E_angle  =         2.4012 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       737.7405 
-E_coul   =     27019.7768 E_long   =    -31693.7209 Press    =       176.4167 
-Volume   =     10917.8999 
----------------- Step  1235000 ----- CPU =   6714.7556 (sec) ----------------
-TotEng   =     -3419.9559 KinEng   =       605.2446 Temp     =       280.4517 
-PotEng   =     -4025.2005 E_bond   =         1.4280 E_angle  =         1.1325 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       798.9889 
-E_coul   =     26870.8987 E_long   =    -31697.6487 Press    =       345.9186 
-Volume   =     10996.7947 
----------------- Step  1240000 ----- CPU =   6741.6368 (sec) ----------------
-TotEng   =     -3280.6917 KinEng   =       643.6406 Temp     =       298.2432 
-PotEng   =     -3924.3322 E_bond   =         0.4170 E_angle  =         1.8755 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       697.8067 
-E_coul   =     27068.7886 E_long   =    -31693.2200 Press    =      -943.4803 
-Volume   =     11242.8171 
----------------- Step  1245000 ----- CPU =   6769.0459 (sec) ----------------
-TotEng   =     -3293.7874 KinEng   =       656.4953 Temp     =       304.1997 
-PotEng   =     -3950.2826 E_bond   =         1.6825 E_angle  =         1.5404 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       717.9164 
-E_coul   =     27021.4165 E_long   =    -31692.8384 Press    =      -698.6331 
-Volume   =     11030.9131 
----------------- Step  1250000 ----- CPU =   6795.8994 (sec) ----------------
-TotEng   =     -3355.5233 KinEng   =       597.8811 Temp     =       277.0397 
-PotEng   =     -3953.4044 E_bond   =         1.6089 E_angle  =         0.7247 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       721.9944 
-E_coul   =     27015.3194 E_long   =    -31693.0518 Press    =      -843.6322 
-Volume   =     10999.6028 
----------------- Step  1255000 ----- CPU =   6823.2885 (sec) ----------------
-TotEng   =     -3260.4025 KinEng   =       664.1319 Temp     =       307.7382 
-PotEng   =     -3924.5344 E_bond   =         0.7485 E_angle  =         0.9805 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       680.0592 
-E_coul   =     27088.8463 E_long   =    -31695.1689 Press    =     -1210.8557 
-Volume   =     11237.3299 
----------------- Step  1260000 ----- CPU =   6850.4530 (sec) ----------------
-TotEng   =     -3313.7507 KinEng   =       627.7086 Temp     =       290.8608 
-PotEng   =     -3941.4593 E_bond   =         0.4546 E_angle  =         1.8562 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       773.5744 
-E_coul   =     26976.6190 E_long   =    -31693.9634 Press    =       521.1832 
-Volume   =     11088.3510 
----------------- Step  1265000 ----- CPU =   6877.1309 (sec) ----------------
-TotEng   =     -3295.0011 KinEng   =       621.7572 Temp     =       288.1031 
-PotEng   =     -3916.7583 E_bond   =         1.2761 E_angle  =         0.8649 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       742.4281 
-E_coul   =     27032.1338 E_long   =    -31693.4612 Press    =       290.0465 
-Volume   =     10853.5576 
----------------- Step  1270000 ----- CPU =   6904.6051 (sec) ----------------
-TotEng   =     -3303.3014 KinEng   =       640.3845 Temp     =       296.7344 
-PotEng   =     -3943.6858 E_bond   =         2.0167 E_angle  =         1.7360 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       760.9548 
-E_coul   =     26986.6642 E_long   =    -31695.0575 Press    =        52.5030 
-Volume   =     11128.4356 
----------------- Step  1275000 ----- CPU =   6931.6388 (sec) ----------------
-TotEng   =     -3353.2641 KinEng   =       655.0301 Temp     =       303.5208 
-PotEng   =     -4008.2942 E_bond   =         0.9021 E_angle  =         1.3954 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       743.8469 
-E_coul   =     26939.8834 E_long   =    -31694.3220 Press    =      -406.1904 
-Volume   =     11029.2542 
----------------- Step  1280000 ----- CPU =   6959.6225 (sec) ----------------
-TotEng   =     -3246.9852 KinEng   =       683.9952 Temp     =       316.9423 
-PotEng   =     -3930.9804 E_bond   =         0.8851 E_angle  =         1.5426 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       709.1175 
-E_coul   =     27053.8645 E_long   =    -31696.3901 Press    =      -543.4241 
-Volume   =     11068.4996 
----------------- Step  1285000 ----- CPU =   6987.1009 (sec) ----------------
-TotEng   =     -3303.5263 KinEng   =       629.6011 Temp     =       291.7377 
-PotEng   =     -3933.1274 E_bond   =         0.4340 E_angle  =         1.2733 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       751.3393 
-E_coul   =     27009.0863 E_long   =    -31695.2602 Press    =       -30.5789 
-Volume   =     10997.6611 
----------------- Step  1290000 ----- CPU =   7014.6169 (sec) ----------------
-TotEng   =     -3264.9354 KinEng   =       661.2412 Temp     =       306.3988 
-PotEng   =     -3926.1766 E_bond   =         1.5981 E_angle  =         0.6203 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       712.1011 
-E_coul   =     27053.9228 E_long   =    -31694.4189 Press    =      -274.3003 
-Volume   =     11026.1400 
----------------- Step  1295000 ----- CPU =   7042.0807 (sec) ----------------
-TotEng   =     -3322.5074 KinEng   =       649.9036 Temp     =       301.1453 
-PotEng   =     -3972.4109 E_bond   =         1.7822 E_angle  =         0.8483 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       723.6467 
-E_coul   =     26995.3411 E_long   =    -31694.0293 Press    =      -195.1350 
-Volume   =     10796.9469 
-adapt  lambda = 0.35  q1 = -0.084  q2 = 0.021
----------------- Step  1300000 ----- CPU =   7069.4342 (sec) ----------------
-TotEng   =     -3274.9630 KinEng   =       621.2636 Temp     =       287.8744 
-PotEng   =     -3896.2266 E_bond   =         1.5342 E_angle  =         1.2535 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       767.6945 
-E_coul   =     27029.2485 E_long   =    -31695.9573 Press    =      1227.7737 
-Volume   =     10799.7557 
----------------- Step  1305000 ----- CPU =   7095.0565 (sec) ----------------
-TotEng   =     -3268.4980 KinEng   =       672.2952 Temp     =       311.5209 
-PotEng   =     -3940.7932 E_bond   =         1.4408 E_angle  =         0.5905 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       735.3806 
-E_coul   =     27015.8279 E_long   =    -31694.0330 Press    =      -178.5521 
-Volume   =     10960.2594 
----------------- Step  1310000 ----- CPU =   7120.4278 (sec) ----------------
-TotEng   =     -3328.2740 KinEng   =       619.5751 Temp     =       287.0920 
-PotEng   =     -3947.8491 E_bond   =         0.9542 E_angle  =         0.8871 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       833.9312 
-E_coul   =     26910.4210 E_long   =    -31694.0425 Press    =      1326.5599 
-Volume   =     11177.1719 
----------------- Step  1315000 ----- CPU =   7146.3194 (sec) ----------------
-TotEng   =     -3247.7815 KinEng   =       667.8363 Temp     =       309.4547 
-PotEng   =     -3915.6177 E_bond   =         1.8061 E_angle  =         1.4636 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       735.0878 
-E_coul   =     27036.6809 E_long   =    -31690.6561 Press    =       117.3163 
-Volume   =     11093.4622 
----------------- Step  1320000 ----- CPU =   7171.5547 (sec) ----------------
-TotEng   =     -3304.6089 KinEng   =       649.6170 Temp     =       301.0125 
-PotEng   =     -3954.2258 E_bond   =         0.7435 E_angle  =         1.5309 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       749.6273 
-E_coul   =     26987.4053 E_long   =    -31693.5328 Press    =       457.7895 
-Volume   =     10825.4905 
----------------- Step  1325000 ----- CPU =   7199.1313 (sec) ----------------
-TotEng   =     -3270.5683 KinEng   =       668.3207 Temp     =       309.6792 
-PotEng   =     -3938.8890 E_bond   =         1.1369 E_angle  =         1.0195 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       778.7326 
-E_coul   =     26975.2692 E_long   =    -31695.0474 Press    =       334.1459 
-Volume   =     11107.9763 
----------------- Step  1330000 ----- CPU =   7225.8619 (sec) ----------------
-TotEng   =     -3310.4611 KinEng   =       669.0881 Temp     =       310.0348 
-PotEng   =     -3979.5491 E_bond   =         1.9371 E_angle  =         0.7656 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       806.9832 
-E_coul   =     26906.9857 E_long   =    -31696.2208 Press    =      1098.5915 
-Volume   =     10844.1859 
----------------- Step  1335000 ----- CPU =   7253.9041 (sec) ----------------
-TotEng   =     -3312.9310 KinEng   =       656.9158 Temp     =       304.3945 
-PotEng   =     -3969.8468 E_bond   =         1.5136 E_angle  =         1.4045 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       751.2314 
-E_coul   =     26971.8749 E_long   =    -31695.8712 Press    =       -19.2273 
-Volume   =     10911.7585 
----------------- Step  1340000 ----- CPU =   7281.2292 (sec) ----------------
-TotEng   =     -3203.9697 KinEng   =       691.9806 Temp     =       320.6425 
-PotEng   =     -3895.9503 E_bond   =         0.6994 E_angle  =         1.0775 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       705.0551 
-E_coul   =     27092.5336 E_long   =    -31695.3160 Press    =         8.2418 
-Volume   =     10911.4785 
----------------- Step  1345000 ----- CPU =   7308.7419 (sec) ----------------
-TotEng   =     -3318.6890 KinEng   =       643.2757 Temp     =       298.0741 
-PotEng   =     -3961.9647 E_bond   =         1.0929 E_angle  =         1.7694 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       702.6037 
-E_coul   =     27025.9322 E_long   =    -31693.3628 Press    =      -767.5962 
-Volume   =     10922.8497 
----------------- Step  1350000 ----- CPU =   7336.0204 (sec) ----------------
-TotEng   =     -3319.1686 KinEng   =       641.5486 Temp     =       297.2738 
-PotEng   =     -3960.7172 E_bond   =         1.9280 E_angle  =         0.5485 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       791.7153 
-E_coul   =     26937.5557 E_long   =    -31692.4646 Press    =       534.8949 
-Volume   =     11249.9261 
----------------- Step  1355000 ----- CPU =   7363.3713 (sec) ----------------
-TotEng   =     -3326.8623 KinEng   =       643.9839 Temp     =       298.4023 
-PotEng   =     -3970.8462 E_bond   =         0.9183 E_angle  =         1.2364 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       787.7897 
-E_coul   =     26934.1639 E_long   =    -31694.9545 Press    =      1295.7170 
-Volume   =     10685.6504 
----------------- Step  1360000 ----- CPU =   7390.2555 (sec) ----------------
-TotEng   =     -3253.7441 KinEng   =       661.7183 Temp     =       306.6199 
-PotEng   =     -3915.4624 E_bond   =         0.4821 E_angle  =         2.7372 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       704.5525 
-E_coul   =     27070.8839 E_long   =    -31694.1181 Press    =      -253.2631 
-Volume   =     10829.6387 
----------------- Step  1365000 ----- CPU =   7417.4512 (sec) ----------------
-TotEng   =     -3352.1309 KinEng   =       631.8040 Temp     =       292.7585 
-PotEng   =     -3983.9348 E_bond   =         0.6810 E_angle  =         0.7494 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       724.1812 
-E_coul   =     26982.7851 E_long   =    -31692.3315 Press    =      -406.1924 
-Volume   =     10782.7350 
----------------- Step  1370000 ----- CPU =   7445.1208 (sec) ----------------
-TotEng   =     -3348.7437 KinEng   =       637.0426 Temp     =       295.1859 
-PotEng   =     -3985.7863 E_bond   =         1.8737 E_angle  =         0.8366 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       756.9252 
-E_coul   =     26948.4174 E_long   =    -31693.8393 Press    =      -166.6027 
-Volume   =     11054.0288 
----------------- Step  1375000 ----- CPU =   7472.6061 (sec) ----------------
-TotEng   =     -3263.4059 KinEng   =       678.7617 Temp     =       314.5172 
-PotEng   =     -3942.1676 E_bond   =         0.2911 E_angle  =         1.8886 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       748.7966 
-E_coul   =     26999.9353 E_long   =    -31693.0792 Press    =       124.3903 
-Volume   =     11087.9299 
----------------- Step  1380000 ----- CPU =   7499.4668 (sec) ----------------
-TotEng   =     -3283.5066 KinEng   =       657.7417 Temp     =       304.7772 
-PotEng   =     -3941.2484 E_bond   =         0.9340 E_angle  =         0.6743 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       755.5632 
-E_coul   =     26997.2635 E_long   =    -31695.6834 Press    =       -96.5252 
-Volume   =     11157.4291 
----------------- Step  1385000 ----- CPU =   7526.8484 (sec) ----------------
-TotEng   =     -3266.3039 KinEng   =       659.4103 Temp     =       305.5504 
-PotEng   =     -3925.7142 E_bond   =         1.5770 E_angle  =         0.4993 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       725.2188 
-E_coul   =     27038.6245 E_long   =    -31691.6339 Press    =      -474.3327 
-Volume   =     11145.4038 
----------------- Step  1390000 ----- CPU =   7555.0972 (sec) ----------------
-TotEng   =     -3305.0745 KinEng   =       682.1547 Temp     =       316.0895 
-PotEng   =     -3987.2292 E_bond   =         1.1771 E_angle  =         2.5019 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       782.2406 
-E_coul   =     26918.7893 E_long   =    -31691.9382 Press    =       329.1179 
-Volume   =     11052.6588 
----------------- Step  1395000 ----- CPU =   7582.2081 (sec) ----------------
-TotEng   =     -3344.0018 KinEng   =       631.3999 Temp     =       292.5713 
-PotEng   =     -3975.4018 E_bond   =         1.5276 E_angle  =         1.8097 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       745.9535 
-E_coul   =     26969.1757 E_long   =    -31693.8683 Press    =      -171.8782 
-Volume   =     10997.6565 
-adapt  lambda = 0.3  q1 = -0.072  q2 = 0.018
----------------- Step  1400000 ----- CPU =   7609.1362 (sec) ----------------
-TotEng   =     -3285.5450 KinEng   =       648.2703 Temp     =       300.3885 
-PotEng   =     -3933.8153 E_bond   =         1.7913 E_angle  =         1.0400 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       697.1581 
-E_coul   =     27059.7082 E_long   =    -31693.5129 Press    =     -1012.2235 
-Volume   =     11136.3065 
----------------- Step  1405000 ----- CPU =   7635.1799 (sec) ----------------
-TotEng   =     -3349.3191 KinEng   =       627.7956 Temp     =       290.9011 
-PotEng   =     -3977.1148 E_bond   =         1.8339 E_angle  =         1.0385 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       736.5984 
-E_coul   =     26979.1248 E_long   =    -31695.7104 Press    =      -483.6955 
-Volume   =     10987.4492 
----------------- Step  1410000 ----- CPU =   7660.9112 (sec) ----------------
-TotEng   =     -3311.6797 KinEng   =       645.0790 Temp     =       298.9097 
-PotEng   =     -3956.7587 E_bond   =         1.4761 E_angle  =         0.9880 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       773.7525 
-E_coul   =     26959.7401 E_long   =    -31692.7154 Press    =      1003.2311 
-Volume   =     10661.4471 
----------------- Step  1415000 ----- CPU =   7686.9275 (sec) ----------------
-TotEng   =     -3271.1534 KinEng   =       667.5977 Temp     =       309.3442 
-PotEng   =     -3938.7511 E_bond   =         0.3691 E_angle  =         0.4920 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       784.6789 
-E_coul   =     26966.8912 E_long   =    -31691.1823 Press    =       946.9302 
-Volume   =     10977.5509 
----------------- Step  1420000 ----- CPU =   7712.3087 (sec) ----------------
-TotEng   =     -3340.9367 KinEng   =       646.1181 Temp     =       299.3912 
-PotEng   =     -3987.0548 E_bond   =         1.2612 E_angle  =         1.4588 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       820.8760 
-E_coul   =     26884.3948 E_long   =    -31695.0456 Press    =      1492.1162 
-Volume   =     10796.0263 
----------------- Step  1425000 ----- CPU =   7739.6253 (sec) ----------------
-TotEng   =     -3322.8355 KinEng   =       677.1751 Temp     =       313.7821 
-PotEng   =     -4000.0105 E_bond   =         1.3728 E_angle  =         1.5880 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       806.6057 
-E_coul   =     26886.2696 E_long   =    -31695.8467 Press    =       539.0971 
-Volume   =     11158.3902 
----------------- Step  1430000 ----- CPU =   7766.4863 (sec) ----------------
-TotEng   =     -3285.0002 KinEng   =       684.4486 Temp     =       317.1524 
-PotEng   =     -3969.4487 E_bond   =         0.2693 E_angle  =         0.8036 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       748.5333 
-E_coul   =     26977.3801 E_long   =    -31696.4350 Press    =       -55.4991 
-Volume   =     10958.3502 
----------------- Step  1435000 ----- CPU =   7793.6904 (sec) ----------------
-TotEng   =     -3286.9030 KinEng   =       676.2000 Temp     =       313.3303 
-PotEng   =     -3963.1031 E_bond   =         0.3624 E_angle  =         0.3994 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       802.4827 
-E_coul   =     26925.5061 E_long   =    -31691.8536 Press    =      1522.9143 
-Volume   =     10790.3346 
----------------- Step  1440000 ----- CPU =   7820.9068 (sec) ----------------
-TotEng   =     -3331.6040 KinEng   =       654.0133 Temp     =       303.0496 
-PotEng   =     -3985.6173 E_bond   =         0.8120 E_angle  =         2.2838 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       769.6788 
-E_coul   =     26936.8622 E_long   =    -31695.2541 Press    =       244.2123 
-Volume   =     10949.5152 
----------------- Step  1445000 ----- CPU =   7848.6596 (sec) ----------------
-TotEng   =     -3297.9548 KinEng   =       665.2912 Temp     =       308.2754 
-PotEng   =     -3963.2460 E_bond   =         1.1938 E_angle  =         1.0882 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       745.3868 
-E_coul   =     26983.6187 E_long   =    -31694.5336 Press    =       -90.5233 
-Volume   =     11065.7085 
----------------- Step  1450000 ----- CPU =   7876.1396 (sec) ----------------
-TotEng   =     -3323.8666 KinEng   =       619.1597 Temp     =       286.8995 
-PotEng   =     -3943.0263 E_bond   =         0.7421 E_angle  =         2.2701 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       790.8099 
-E_coul   =     26959.7479 E_long   =    -31696.5962 Press    =      1401.6708 
-Volume   =     10643.0607 
----------------- Step  1455000 ----- CPU =   7903.5179 (sec) ----------------
-TotEng   =     -3306.9225 KinEng   =       629.0447 Temp     =       291.4799 
-PotEng   =     -3935.9673 E_bond   =         2.8365 E_angle  =         0.9752 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       710.6356 
-E_coul   =     27044.0856 E_long   =    -31694.5001 Press    =      -830.5730 
-Volume   =     11270.2852 
----------------- Step  1460000 ----- CPU =   7930.9711 (sec) ----------------
-TotEng   =     -3322.4348 KinEng   =       612.5377 Temp     =       283.8311 
-PotEng   =     -3934.9726 E_bond   =         0.7906 E_angle  =         2.5112 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       711.9638 
-E_coul   =     27044.9342 E_long   =    -31695.1723 Press    =      -927.7733 
-Volume   =     11084.2787 
----------------- Step  1465000 ----- CPU =   7958.1856 (sec) ----------------
-TotEng   =     -3348.0064 KinEng   =       655.2591 Temp     =       303.6269 
-PotEng   =     -4003.2655 E_bond   =         0.1371 E_angle  =         0.5581 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       730.3819 
-E_coul   =     26960.7050 E_long   =    -31695.0476 Press    =     -1042.8363 
-Volume   =     11174.0508 
----------------- Step  1470000 ----- CPU =   7985.1550 (sec) ----------------
-TotEng   =     -3328.0812 KinEng   =       661.6457 Temp     =       306.5862 
-PotEng   =     -3989.7269 E_bond   =         0.6171 E_angle  =         1.4051 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       832.8967 
-E_coul   =     26871.4912 E_long   =    -31696.1370 Press    =      1676.8322 
-Volume   =     10855.8109 
----------------- Step  1475000 ----- CPU =   8013.1658 (sec) ----------------
-TotEng   =     -3363.7013 KinEng   =       639.9173 Temp     =       296.5179 
-PotEng   =     -4003.6186 E_bond   =         1.2076 E_angle  =         0.5484 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       738.9632 
-E_coul   =     26950.9431 E_long   =    -31695.2809 Press    =      -603.7291 
-Volume   =     10926.0037 
----------------- Step  1480000 ----- CPU =   8040.2825 (sec) ----------------
-TotEng   =     -3349.2264 KinEng   =       628.0270 Temp     =       291.0084 
-PotEng   =     -3977.2535 E_bond   =         1.1924 E_angle  =         0.9478 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       819.5648 
-E_coul   =     26895.3842 E_long   =    -31694.3427 Press    =      1638.9668 
-Volume   =     10794.3286 
----------------- Step  1485000 ----- CPU =   8067.3442 (sec) ----------------
-TotEng   =     -3335.7594 KinEng   =       618.3992 Temp     =       286.5471 
-PotEng   =     -3954.1585 E_bond   =         1.2735 E_angle  =         1.6961 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       783.5858 
-E_coul   =     26951.3481 E_long   =    -31692.0620 Press    =       439.2087 
-Volume   =     11156.0859 
----------------- Step  1490000 ----- CPU =   8094.3996 (sec) ----------------
-TotEng   =     -3332.0572 KinEng   =       637.4438 Temp     =       295.3718 
-PotEng   =     -3969.5010 E_bond   =         2.2634 E_angle  =         1.9530 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       727.6903 
-E_coul   =     26994.8033 E_long   =    -31696.2110 Press    =      -380.1469 
-Volume   =     10872.4872 
----------------- Step  1495000 ----- CPU =   8122.1505 (sec) ----------------
-TotEng   =     -3262.9741 KinEng   =       655.6830 Temp     =       303.8233 
-PotEng   =     -3918.6571 E_bond   =         0.1459 E_angle  =         1.3941 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       706.6193 
-E_coul   =     27068.3139 E_long   =    -31695.1303 Press    =        33.0993 
-Volume   =     10708.9018 
-adapt  lambda = 0.25  q1 = -0.06  q2 = 0.015
----------------- Step  1500000 ----- CPU =   8150.3310 (sec) ----------------
-TotEng   =     -3325.4073 KinEng   =       630.4749 Temp     =       292.1426 
-PotEng   =     -3955.8821 E_bond   =         0.5413 E_angle  =         1.4966 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       704.6882 
-E_coul   =     27030.1949 E_long   =    -31692.8031 Press    =      -849.6389 
-Volume   =     10879.8517 
----------------- Step  1505000 ----- CPU =   8175.6880 (sec) ----------------
-TotEng   =     -3277.4714 KinEng   =       654.5937 Temp     =       303.3186 
-PotEng   =     -3932.0651 E_bond   =         1.2305 E_angle  =         2.1146 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       735.0427 
-E_coul   =     27022.8086 E_long   =    -31693.2615 Press    =       206.8458 
-Volume   =     10902.4895 
----------------- Step  1510000 ----- CPU =   8201.5251 (sec) ----------------
-TotEng   =     -3278.1861 KinEng   =       665.3774 Temp     =       308.3154 
-PotEng   =     -3943.5635 E_bond   =         0.9944 E_angle  =         1.4733 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       747.3321 
-E_coul   =     26999.1833 E_long   =    -31692.5466 Press    =        53.9746 
-Volume   =     10828.6133 
----------------- Step  1515000 ----- CPU =   8227.4348 (sec) ----------------
-TotEng   =     -3333.2820 KinEng   =       659.7864 Temp     =       305.7247 
-PotEng   =     -3993.0684 E_bond   =         0.5963 E_angle  =         1.6998 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       746.9952 
-E_coul   =     26952.8461 E_long   =    -31695.2059 Press    =       -78.1426 
-Volume   =     10738.4422 
----------------- Step  1520000 ----- CPU =   8252.9661 (sec) ----------------
-TotEng   =     -3356.3053 KinEng   =       657.5225 Temp     =       304.6757 
-PotEng   =     -4013.8278 E_bond   =         0.6866 E_angle  =         1.5111 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       806.6470 
-E_coul   =     26871.5268 E_long   =    -31694.1994 Press    =       783.8902 
-Volume   =     10993.6730 
----------------- Step  1525000 ----- CPU =   8280.3658 (sec) ----------------
-TotEng   =     -3287.6951 KinEng   =       660.1651 Temp     =       305.9002 
-PotEng   =     -3947.8602 E_bond   =         0.7354 E_angle  =         0.7142 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       684.2280 
-E_coul   =     27062.7218 E_long   =    -31696.2596 Press    =     -1107.6557 
-Volume   =     10943.7564 
----------------- Step  1530000 ----- CPU =   8307.8286 (sec) ----------------
-TotEng   =     -3256.0973 KinEng   =       653.1340 Temp     =       302.6422 
-PotEng   =     -3909.2313 E_bond   =         0.6984 E_angle  =         2.0919 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       795.7701 
-E_coul   =     26981.1946 E_long   =    -31688.9863 Press    =      1313.1927 
-Volume   =     10947.4266 
----------------- Step  1535000 ----- CPU =   8334.9914 (sec) ----------------
-TotEng   =     -3344.8902 KinEng   =       655.0063 Temp     =       303.5097 
-PotEng   =     -3999.8965 E_bond   =         1.7332 E_angle  =         2.3257 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       740.8141 
-E_coul   =     26948.8069 E_long   =    -31693.5765 Press    =      -806.7972 
-Volume   =     11188.8809 
----------------- Step  1540000 ----- CPU =   8362.6183 (sec) ----------------
-TotEng   =     -3275.9071 KinEng   =       652.1651 Temp     =       302.1932 
-PotEng   =     -3928.0722 E_bond   =         0.1318 E_angle  =         1.0173 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       752.5136 
-E_coul   =     27013.7053 E_long   =    -31695.4402 Press    =       -43.4400 
-Volume   =     11246.3278 
----------------- Step  1545000 ----- CPU =   8389.9742 (sec) ----------------
-TotEng   =     -3354.8450 KinEng   =       665.4867 Temp     =       308.3660 
-PotEng   =     -4020.3316 E_bond   =         1.5260 E_angle  =         1.9060 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       762.6319 
-E_coul   =     26910.3209 E_long   =    -31696.7164 Press    =       152.6087 
-Volume   =     10786.4722 
----------------- Step  1550000 ----- CPU =   8417.2320 (sec) ----------------
-TotEng   =     -3320.3627 KinEng   =       634.5305 Temp     =       294.0219 
-PotEng   =     -3954.8932 E_bond   =         0.7235 E_angle  =         1.1898 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       738.6052 
-E_coul   =     26996.8638 E_long   =    -31692.2755 Press    =      -505.9203 
-Volume   =     11083.7917 
----------------- Step  1555000 ----- CPU =   8444.9389 (sec) ----------------
-TotEng   =     -3339.8810 KinEng   =       648.1677 Temp     =       300.3409 
-PotEng   =     -3988.0487 E_bond   =         0.6038 E_angle  =         1.9649 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       807.0996 
-E_coul   =     26899.3137 E_long   =    -31697.0308 Press    =       776.1330 
-Volume   =     10976.4005 
----------------- Step  1560000 ----- CPU =   8472.3354 (sec) ----------------
-TotEng   =     -3321.7657 KinEng   =       647.7661 Temp     =       300.1548 
-PotEng   =     -3969.5318 E_bond   =         1.3673 E_angle  =         0.7203 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       780.2523 
-E_coul   =     26942.4503 E_long   =    -31694.3220 Press    =       327.3877 
-Volume   =     10916.5363 
----------------- Step  1565000 ----- CPU =   8500.4710 (sec) ----------------
-TotEng   =     -3277.9640 KinEng   =       657.6301 Temp     =       304.7255 
-PotEng   =     -3935.5940 E_bond   =         1.0431 E_angle  =         1.1382 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       689.9414 
-E_coul   =     27067.5406 E_long   =    -31695.2573 Press    =      -586.5674 
-Volume   =     10855.5984 
----------------- Step  1570000 ----- CPU =   8528.4703 (sec) ----------------
-TotEng   =     -3289.4433 KinEng   =       661.8997 Temp     =       306.7039 
-PotEng   =     -3951.3430 E_bond   =         1.2116 E_angle  =         0.8559 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       707.6083 
-E_coul   =     27033.6330 E_long   =    -31694.6517 Press    =      -453.1678 
-Volume   =     10865.4974 
----------------- Step  1575000 ----- CPU =   8556.0025 (sec) ----------------
-TotEng   =     -3290.3077 KinEng   =       664.9931 Temp     =       308.1373 
-PotEng   =     -3955.3008 E_bond   =         0.3308 E_angle  =         1.4449 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       726.4044 
-E_coul   =     27009.7734 E_long   =    -31693.2543 Press    =      -317.1263 
-Volume   =     10869.9991 
----------------- Step  1580000 ----- CPU =   8583.6837 (sec) ----------------
-TotEng   =     -3269.8667 KinEng   =       639.3209 Temp     =       296.2416 
-PotEng   =     -3909.1876 E_bond   =         1.6929 E_angle  =         1.3154 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       720.8130 
-E_coul   =     27060.9662 E_long   =    -31693.9751 Press    =        93.1817 
-Volume   =     10755.9403 
----------------- Step  1585000 ----- CPU =   8611.3949 (sec) ----------------
-TotEng   =     -3233.6231 KinEng   =       660.3608 Temp     =       305.9908 
-PotEng   =     -3893.9839 E_bond   =         0.6758 E_angle  =         0.7793 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       732.8764 
-E_coul   =     27063.0147 E_long   =    -31691.3300 Press    =       307.7101 
-Volume   =     11003.8004 
----------------- Step  1590000 ----- CPU =   8639.2743 (sec) ----------------
-TotEng   =     -3274.2887 KinEng   =       642.1472 Temp     =       297.5512 
-PotEng   =     -3916.4359 E_bond   =         1.1433 E_angle  =         1.6913 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       723.5291 
-E_coul   =     27051.6263 E_long   =    -31694.4258 Press    =       -95.5783 
-Volume   =     10921.6528 
----------------- Step  1595000 ----- CPU =   8666.7473 (sec) ----------------
-TotEng   =     -3300.2658 KinEng   =       669.5008 Temp     =       310.2260 
-PotEng   =     -3969.7666 E_bond   =         0.9152 E_angle  =         1.4235 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       765.8281 
-E_coul   =     26957.9340 E_long   =    -31695.8674 Press    =      -155.2841 
-Volume   =     11220.2433 
-adapt  lambda = 0.2  q1 = -0.048  q2 = 0.012
----------------- Step  1600000 ----- CPU =   8694.4217 (sec) ----------------
-TotEng   =     -3282.0182 KinEng   =       641.7168 Temp     =       297.3518 
-PotEng   =     -3923.7349 E_bond   =         1.1138 E_angle  =         1.8556 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       720.0489 
-E_coul   =     27045.0825 E_long   =    -31691.8356 Press    =      -489.4236 
-Volume   =     11092.3396 
----------------- Step  1605000 ----- CPU =   8720.1881 (sec) ----------------
-TotEng   =     -3254.1644 KinEng   =       643.1087 Temp     =       297.9967 
-PotEng   =     -3897.2732 E_bond   =         0.5198 E_angle  =         1.8385 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       701.5296 
-E_coul   =     27092.9680 E_long   =    -31694.1291 Press    =      -269.1667 
-Volume   =     10779.0919 
----------------- Step  1610000 ----- CPU =   8746.7807 (sec) ----------------
-TotEng   =     -3302.8179 KinEng   =       649.4510 Temp     =       300.9356 
-PotEng   =     -3952.2689 E_bond   =         0.7913 E_angle  =         0.5780 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       699.0380 
-E_coul   =     27038.6210 E_long   =    -31691.2972 Press    =      -941.9553 
-Volume   =     10753.7528 
----------------- Step  1615000 ----- CPU =   8772.5384 (sec) ----------------
-TotEng   =     -3300.7269 KinEng   =       631.9016 Temp     =       292.8037 
-PotEng   =     -3932.6285 E_bond   =         1.5734 E_angle  =         1.0235 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       679.9958 
-E_coul   =     27080.9387 E_long   =    -31696.1599 Press    =      -709.9846 
-Volume   =     10796.8348 
----------------- Step  1620000 ----- CPU =   8799.2229 (sec) ----------------
-TotEng   =     -3316.0768 KinEng   =       668.0686 Temp     =       309.5624 
-PotEng   =     -3984.1453 E_bond   =         0.9456 E_angle  =         1.6258 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       782.5487 
-E_coul   =     26925.9483 E_long   =    -31695.2137 Press    =       626.9706 
-Volume   =     10810.4393 
----------------- Step  1625000 ----- CPU =   8826.7323 (sec) ----------------
-TotEng   =     -3342.7688 KinEng   =       656.4512 Temp     =       304.1792 
-PotEng   =     -3999.2200 E_bond   =         1.1784 E_angle  =         0.9931 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       755.8643 
-E_coul   =     26935.4661 E_long   =    -31692.7219 Press    =       -66.9268 
-Volume   =     10826.9779 
----------------- Step  1630000 ----- CPU =   8854.1267 (sec) ----------------
-TotEng   =     -3281.5441 KinEng   =       631.3138 Temp     =       292.5314 
-PotEng   =     -3912.8579 E_bond   =         0.5436 E_angle  =         0.6959 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       731.4376 
-E_coul   =     27046.0357 E_long   =    -31691.5707 Press    =      -228.8752 
-Volume   =     11075.7036 
----------------- Step  1635000 ----- CPU =   8881.7008 (sec) ----------------
-TotEng   =     -3360.2866 KinEng   =       634.3611 Temp     =       293.9434 
-PotEng   =     -3994.6476 E_bond   =         1.5110 E_angle  =         1.6891 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       774.2834 
-E_coul   =     26922.2460 E_long   =    -31694.3771 Press    =       685.3301 
-Volume   =     10694.3640 
----------------- Step  1640000 ----- CPU =   8909.7129 (sec) ----------------
-TotEng   =     -3247.3076 KinEng   =       664.8035 Temp     =       308.0494 
-PotEng   =     -3912.1111 E_bond   =         0.6803 E_angle  =         1.4078 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       712.6627 
-E_coul   =     27067.9914 E_long   =    -31694.8533 Press    =      -339.4113 
-Volume   =     11092.9365 
----------------- Step  1645000 ----- CPU =   8938.3344 (sec) ----------------
-TotEng   =     -3313.8224 KinEng   =       621.4748 Temp     =       287.9723 
-PotEng   =     -3935.2972 E_bond   =         1.4286 E_angle  =         1.7228 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       704.9785 
-E_coul   =     27051.2751 E_long   =    -31694.7022 Press    =      -698.4787 
-Volume   =     10979.3235 
----------------- Step  1650000 ----- CPU =   8966.1536 (sec) ----------------
-TotEng   =     -3264.2893 KinEng   =       621.8758 Temp     =       288.1581 
-PotEng   =     -3886.1651 E_bond   =         1.6386 E_angle  =         1.3128 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       698.6751 
-E_coul   =     27105.6943 E_long   =    -31693.4859 Press    =      -117.6650 
-Volume   =     10868.6483 
----------------- Step  1655000 ----- CPU =   8993.9601 (sec) ----------------
-TotEng   =     -3350.7002 KinEng   =       627.3520 Temp     =       290.6956 
-PotEng   =     -3978.0522 E_bond   =         1.0978 E_angle  =         1.6634 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       808.5394 
-E_coul   =     26903.8731 E_long   =    -31693.2259 Press    =      1149.8018 
-Volume   =     10767.7849 
----------------- Step  1660000 ----- CPU =   9021.7979 (sec) ----------------
-TotEng   =     -3300.8983 KinEng   =       653.9268 Temp     =       303.0095 
-PotEng   =     -3954.8251 E_bond   =         0.5787 E_angle  =         0.9436 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       766.2698 
-E_coul   =     26971.6868 E_long   =    -31694.3039 Press    =       195.3979 
-Volume   =     11111.2531 
----------------- Step  1665000 ----- CPU =   9050.6004 (sec) ----------------
-TotEng   =     -3317.7076 KinEng   =       618.8083 Temp     =       286.7367 
-PotEng   =     -3936.5159 E_bond   =         2.1286 E_angle  =         0.2539 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       739.1898 
-E_coul   =     27016.6783 E_long   =    -31694.7665 Press    =       185.5275 
-Volume   =     10821.7829 
----------------- Step  1670000 ----- CPU =   9078.5947 (sec) ----------------
-TotEng   =     -3275.4009 KinEng   =       661.7956 Temp     =       306.6557 
-PotEng   =     -3937.1965 E_bond   =         0.1472 E_angle  =         1.3350 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       672.4521 
-E_coul   =     27081.2173 E_long   =    -31692.3481 Press    =     -1127.7718 
-Volume   =     10952.1775 
----------------- Step  1675000 ----- CPU =   9106.2439 (sec) ----------------
-TotEng   =     -3253.7071 KinEng   =       644.7644 Temp     =       298.7639 
-PotEng   =     -3898.4715 E_bond   =         1.5530 E_angle  =         1.0108 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       722.1698 
-E_coul   =     27072.4666 E_long   =    -31695.6717 Press    =       531.9949 
-Volume   =     10646.9652 
----------------- Step  1680000 ----- CPU =   9133.7831 (sec) ----------------
-TotEng   =     -3309.4192 KinEng   =       648.4211 Temp     =       300.4584 
-PotEng   =     -3957.8403 E_bond   =         0.2980 E_angle  =         1.3981 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       711.7133 
-E_coul   =     27020.9373 E_long   =    -31692.1870 Press    =      -894.1767 
-Volume   =     10935.2317 
----------------- Step  1685000 ----- CPU =   9161.1336 (sec) ----------------
-TotEng   =     -3326.7692 KinEng   =       616.1116 Temp     =       285.4871 
-PotEng   =     -3942.8809 E_bond   =         1.8164 E_angle  =         1.0263 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       786.8149 
-E_coul   =     26963.1055 E_long   =    -31695.6440 Press    =      1003.2408 
-Volume   =     10938.0382 
----------------- Step  1690000 ----- CPU =   9188.5846 (sec) ----------------
-TotEng   =     -3288.8058 KinEng   =       629.5446 Temp     =       291.7116 
-PotEng   =     -3918.3504 E_bond   =         0.5300 E_angle  =         0.7327 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       751.6837 
-E_coul   =     27020.1233 E_long   =    -31691.4201 Press    =       725.9068 
-Volume   =     10711.3875 
----------------- Step  1695000 ----- CPU =   9216.4060 (sec) ----------------
-TotEng   =     -3300.2155 KinEng   =       659.4407 Temp     =       305.5645 
-PotEng   =     -3959.6563 E_bond   =         0.4229 E_angle  =         0.7112 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       763.2457 
-E_coul   =     26968.9555 E_long   =    -31692.9916 Press    =       332.6153 
-Volume   =     10907.4769 
-adapt  lambda = 0.15  q1 = -0.036  q2 = 0.009
----------------- Step  1700000 ----- CPU =   9243.9200 (sec) ----------------
-TotEng   =     -3309.1481 KinEng   =       652.7160 Temp     =       302.4485 
-PotEng   =     -3961.8640 E_bond   =         1.2241 E_angle  =         1.1766 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       726.4230 
-E_coul   =     27005.0243 E_long   =    -31695.7120 Press    =       -38.4830 
-Volume   =     10805.5542 
----------------- Step  1705000 ----- CPU =   9269.7589 (sec) ----------------
-TotEng   =     -3294.9945 KinEng   =       637.9100 Temp     =       295.5878 
-PotEng   =     -3932.9045 E_bond   =         1.2484 E_angle  =         0.7656 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       714.1756 
-E_coul   =     27043.8591 E_long   =    -31692.9533 Press    =      -704.2546 
-Volume   =     10962.0264 
----------------- Step  1710000 ----- CPU =   9295.3176 (sec) ----------------
-TotEng   =     -3321.9762 KinEng   =       633.1118 Temp     =       293.3645 
-PotEng   =     -3955.0880 E_bond   =         0.6824 E_angle  =         1.4965 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       760.4353 
-E_coul   =     26976.0699 E_long   =    -31693.7721 Press    =       423.3486 
-Volume   =     10820.5213 
----------------- Step  1715000 ----- CPU =   9321.3980 (sec) ----------------
-TotEng   =     -3300.0521 KinEng   =       649.8249 Temp     =       301.1088 
-PotEng   =     -3949.8770 E_bond   =         1.0138 E_angle  =         0.8087 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       741.4958 
-E_coul   =     27000.8518 E_long   =    -31694.0472 Press    =       737.4936 
-Volume   =     10569.7458 
----------------- Step  1720000 ----- CPU =   9347.8896 (sec) ----------------
-TotEng   =     -3355.7806 KinEng   =       619.0312 Temp     =       286.8400 
-PotEng   =     -3974.8118 E_bond   =         1.1045 E_angle  =         0.8439 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       768.7078 
-E_coul   =     26948.9336 E_long   =    -31694.4017 Press    =      -120.5541 
-Volume   =     11221.1150 
----------------- Step  1725000 ----- CPU =   9374.8937 (sec) ----------------
-TotEng   =     -3317.5418 KinEng   =       654.4073 Temp     =       303.2322 
-PotEng   =     -3971.9490 E_bond   =         0.6315 E_angle  =         1.2353 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       780.7287 
-E_coul   =     26937.1858 E_long   =    -31691.7303 Press    =       553.7391 
-Volume   =     10940.5987 
----------------- Step  1730000 ----- CPU =   9402.5626 (sec) ----------------
-TotEng   =     -3272.4070 KinEng   =       655.0617 Temp     =       303.5354 
-PotEng   =     -3927.4686 E_bond   =         1.7287 E_angle  =         0.5403 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       777.1823 
-E_coul   =     26986.0496 E_long   =    -31692.9695 Press    =      1088.0923 
-Volume   =     10838.7795 
----------------- Step  1735000 ----- CPU =   9430.4645 (sec) ----------------
-TotEng   =     -3304.3714 KinEng   =       646.5847 Temp     =       299.6074 
-PotEng   =     -3950.9561 E_bond   =         0.5396 E_angle  =         1.1586 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       687.3805 
-E_coul   =     27054.6712 E_long   =    -31694.7061 Press    =     -1304.6824 
-Volume   =     11151.8469 
----------------- Step  1740000 ----- CPU =   9458.1483 (sec) ----------------
-TotEng   =     -3241.2292 KinEng   =       679.6538 Temp     =       314.9306 
-PotEng   =     -3920.8830 E_bond   =         0.8130 E_angle  =         0.8125 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       713.5916 
-E_coul   =     27057.4829 E_long   =    -31693.5830 Press    =      -354.5453 
-Volume   =     10990.5783 
----------------- Step  1745000 ----- CPU =   9486.2430 (sec) ----------------
-TotEng   =     -3273.2780 KinEng   =       662.6984 Temp     =       307.0740 
-PotEng   =     -3935.9763 E_bond   =         1.1023 E_angle  =         1.6597 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       757.4264 
-E_coul   =     26999.2455 E_long   =    -31695.4103 Press    =       294.3278 
-Volume   =     11142.4575 
----------------- Step  1750000 ----- CPU =   9514.1268 (sec) ----------------
-TotEng   =     -3303.4260 KinEng   =       668.9457 Temp     =       309.9688 
-PotEng   =     -3972.3717 E_bond   =         1.0004 E_angle  =         0.8454 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       773.9453 
-E_coul   =     26946.0620 E_long   =    -31694.2248 Press    =       545.4658 
-Volume   =     10933.1198 
----------------- Step  1755000 ----- CPU =   9542.1166 (sec) ----------------
-TotEng   =     -3300.9339 KinEng   =       624.1870 Temp     =       289.2290 
-PotEng   =     -3925.1209 E_bond   =         1.4277 E_angle  =         0.5380 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       720.9949 
-E_coul   =     27047.2760 E_long   =    -31695.3574 Press    =      -312.8885 
-Volume   =     10888.2599 
----------------- Step  1760000 ----- CPU =   9570.2965 (sec) ----------------
-TotEng   =     -3244.7322 KinEng   =       672.0653 Temp     =       311.4143 
-PotEng   =     -3916.7975 E_bond   =         0.3596 E_angle  =         0.4260 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       664.3163 
-E_coul   =     27113.4642 E_long   =    -31695.3635 Press    =     -1094.2782 
-Volume   =     10986.7235 
----------------- Step  1765000 ----- CPU =   9597.6784 (sec) ----------------
-TotEng   =     -3353.3926 KinEng   =       631.1096 Temp     =       292.4367 
-PotEng   =     -3984.5022 E_bond   =         1.6256 E_angle  =         1.0877 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       777.2594 
-E_coul   =     26927.8180 E_long   =    -31692.2929 Press    =       370.2214 
-Volume   =     10980.1018 
----------------- Step  1770000 ----- CPU =   9624.9979 (sec) ----------------
-TotEng   =     -3259.7322 KinEng   =       662.6865 Temp     =       307.0685 
-PotEng   =     -3922.4187 E_bond   =         0.1556 E_angle  =         0.7784 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       751.3951 
-E_coul   =     27017.4288 E_long   =    -31692.1767 Press    =       463.0255 
-Volume   =     10871.8547 
----------------- Step  1775000 ----- CPU =   9653.7777 (sec) ----------------
-TotEng   =     -3317.4438 KinEng   =       647.2289 Temp     =       299.9059 
-PotEng   =     -3964.6727 E_bond   =         1.6656 E_angle  =         0.5574 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       749.0622 
-E_coul   =     26977.0735 E_long   =    -31693.0314 Press    =       222.9508 
-Volume   =     10776.1018 
----------------- Step  1780000 ----- CPU =   9681.4456 (sec) ----------------
-TotEng   =     -3438.1042 KinEng   =       581.2978 Temp     =       269.3555 
-PotEng   =     -4019.4020 E_bond   =         2.1546 E_angle  =         0.3371 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       785.1081 
-E_coul   =     26887.1902 E_long   =    -31694.1921 Press    =      -136.2600 
-Volume   =     11100.8325 
----------------- Step  1785000 ----- CPU =   9708.7042 (sec) ----------------
-TotEng   =     -3399.5770 KinEng   =       620.5203 Temp     =       287.5300 
-PotEng   =     -4020.0973 E_bond   =         1.5093 E_angle  =         0.2467 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       783.2938 
-E_coul   =     26892.0903 E_long   =    -31697.2374 Press    =      -351.1895 
-Volume   =     11259.0041 
----------------- Step  1790000 ----- CPU =   9736.0666 (sec) ----------------
-TotEng   =     -3345.4048 KinEng   =       629.3299 Temp     =       291.6121 
-PotEng   =     -3974.7347 E_bond   =         0.2266 E_angle  =         1.2544 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       736.2166 
-E_coul   =     26984.1513 E_long   =    -31696.5836 Press    =      -417.5990 
-Volume   =     10897.4907 
----------------- Step  1795000 ----- CPU =   9763.2131 (sec) ----------------
-TotEng   =     -3391.3031 KinEng   =       611.0670 Temp     =       283.1496 
-PotEng   =     -4002.3701 E_bond   =         0.6882 E_angle  =         0.7071 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       777.3859 
-E_coul   =     26915.5976 E_long   =    -31696.7489 Press    =       -18.1320 
-Volume   =     10980.6649 
-adapt  lambda = 0.1  q1 = -0.024  q2 = 0.006
----------------- Step  1800000 ----- CPU =   9790.8026 (sec) ----------------
-TotEng   =     -3347.0349 KinEng   =       651.6845 Temp     =       301.9705 
-PotEng   =     -3998.7194 E_bond   =         0.6503 E_angle  =         0.8473 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       783.9263 
-E_coul   =     26912.4400 E_long   =    -31696.5833 Press    =       709.3748 
-Volume   =     10839.0112 
----------------- Step  1805000 ----- CPU =   9816.7793 (sec) ----------------
-TotEng   =     -3309.6117 KinEng   =       653.5042 Temp     =       302.8137 
-PotEng   =     -3963.1159 E_bond   =         0.8035 E_angle  =         0.4594 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       795.4541 
-E_coul   =     26932.9873 E_long   =    -31692.8202 Press    =      1475.1309 
-Volume   =     10657.5715 
----------------- Step  1810000 ----- CPU =   9842.7107 (sec) ----------------
-TotEng   =     -3270.4005 KinEng   =       643.6039 Temp     =       298.2262 
-PotEng   =     -3914.0045 E_bond   =         0.9671 E_angle  =         0.5689 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       774.5501 
-E_coul   =     27002.8067 E_long   =    -31692.8973 Press    =       764.1031 
-Volume   =     11026.0848 
----------------- Step  1815000 ----- CPU =   9868.0941 (sec) ----------------
-TotEng   =     -3305.2940 KinEng   =       638.0770 Temp     =       295.6652 
-PotEng   =     -3943.3710 E_bond   =         0.6644 E_angle  =         0.5884 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       733.0541 
-E_coul   =     27018.2812 E_long   =    -31695.9591 Press    =      -152.1781 
-Volume   =     10968.6913 
----------------- Step  1820000 ----- CPU =   9894.0101 (sec) ----------------
-TotEng   =     -3311.2948 KinEng   =       640.7117 Temp     =       296.8861 
-PotEng   =     -3952.0065 E_bond   =         0.5235 E_angle  =         0.4325 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       846.7684 
-E_coul   =     26891.6744 E_long   =    -31691.4053 Press    =      1916.1600 
-Volume   =     10977.9854 
----------------- Step  1825000 ----- CPU =   9922.0284 (sec) ----------------
-TotEng   =     -3301.4206 KinEng   =       639.4269 Temp     =       296.2907 
-PotEng   =     -3940.8475 E_bond   =         1.1526 E_angle  =         0.7109 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       760.1189 
-E_coul   =     26992.4288 E_long   =    -31695.2586 Press    =       305.0582 
-Volume   =     10873.4640 
----------------- Step  1830000 ----- CPU =   9950.5425 (sec) ----------------
-TotEng   =     -3276.5336 KinEng   =       680.1718 Temp     =       315.1706 
-PotEng   =     -3956.7054 E_bond   =         1.7491 E_angle  =         0.7564 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       758.5473 
-E_coul   =     26977.4424 E_long   =    -31695.2007 Press    =       254.7271 
-Volume   =     10937.9890 
----------------- Step  1835000 ----- CPU =   9979.0008 (sec) ----------------
-TotEng   =     -3382.9922 KinEng   =       610.1130 Temp     =       282.7076 
-PotEng   =     -3993.1053 E_bond   =         1.3903 E_angle  =         0.6157 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       782.3590 
-E_coul   =     26917.0639 E_long   =    -31694.5341 Press    =       377.3641 
-Volume   =     10908.6038 
----------------- Step  1840000 ----- CPU =  10006.8487 (sec) ----------------
-TotEng   =     -3331.4987 KinEng   =       630.0168 Temp     =       291.9303 
-PotEng   =     -3961.5155 E_bond   =         1.2377 E_angle  =         0.4966 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       687.6065 
-E_coul   =     27046.0740 E_long   =    -31696.9303 Press    =      -945.1097 
-Volume   =     10856.6786 
----------------- Step  1845000 ----- CPU =  10034.6905 (sec) ----------------
-TotEng   =     -3313.0010 KinEng   =       629.7812 Temp     =       291.8212 
-PotEng   =     -3942.7821 E_bond   =         1.0912 E_angle  =         1.1634 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       751.9050 
-E_coul   =     27000.0891 E_long   =    -31697.0309 Press    =       122.6129 
-Volume   =     11073.6072 
----------------- Step  1850000 ----- CPU =  10062.5654 (sec) ----------------
-TotEng   =     -3289.7438 KinEng   =       651.1429 Temp     =       301.7196 
-PotEng   =     -3940.8868 E_bond   =         1.3044 E_angle  =         0.3068 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       723.4581 
-E_coul   =     27031.8286 E_long   =    -31697.7847 Press    =      -190.3337 
-Volume   =     10869.5661 
----------------- Step  1855000 ----- CPU =  10090.2962 (sec) ----------------
-TotEng   =     -3287.9622 KinEng   =       637.2101 Temp     =       295.2635 
-PotEng   =     -3925.1723 E_bond   =         1.4071 E_angle  =         0.7430 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       794.4194 
-E_coul   =     26975.9623 E_long   =    -31697.7041 Press    =      1449.4967 
-Volume   =     10839.2812 
----------------- Step  1860000 ----- CPU =  10118.1461 (sec) ----------------
-TotEng   =     -3330.3482 KinEng   =       656.6235 Temp     =       304.2591 
-PotEng   =     -3986.9716 E_bond   =         1.9704 E_angle  =         0.6207 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       764.0532 
-E_coul   =     26939.3300 E_long   =    -31692.9460 Press    =       257.5119 
-Volume   =     10929.9502 
----------------- Step  1865000 ----- CPU =  10145.7839 (sec) ----------------
-TotEng   =     -3358.0468 KinEng   =       639.8720 Temp     =       296.4970 
-PotEng   =     -3997.9188 E_bond   =         1.7859 E_angle  =         0.7235 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       789.4079 
-E_coul   =     26906.9449 E_long   =    -31696.7809 Press    =       606.8042 
-Volume   =     10891.0017 
----------------- Step  1870000 ----- CPU =  10173.5269 (sec) ----------------
-TotEng   =     -3307.0336 KinEng   =       639.8066 Temp     =       296.4666 
-PotEng   =     -3946.8402 E_bond   =         1.5260 E_angle  =         0.6484 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       783.2406 
-E_coul   =     26961.4956 E_long   =    -31693.7507 Press    =       958.7679 
-Volume   =     10767.6475 
----------------- Step  1875000 ----- CPU =  10201.8272 (sec) ----------------
-TotEng   =     -3262.6682 KinEng   =       633.0086 Temp     =       293.3167 
-PotEng   =     -3895.6767 E_bond   =         2.3357 E_angle  =         0.8416 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       725.7952 
-E_coul   =     27068.0017 E_long   =    -31692.6510 Press    =        99.6303 
-Volume   =     11027.6060 
----------------- Step  1880000 ----- CPU =  10229.5132 (sec) ----------------
-TotEng   =     -3334.6543 KinEng   =       630.2332 Temp     =       292.0306 
-PotEng   =     -3964.8874 E_bond   =         1.6438 E_angle  =         0.6889 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       700.2938 
-E_coul   =     27027.7180 E_long   =    -31695.2319 Press    =      -878.2856 
-Volume   =     10808.0121 
----------------- Step  1885000 ----- CPU =  10257.7794 (sec) ----------------
-TotEng   =     -3298.6546 KinEng   =       640.3712 Temp     =       296.7283 
-PotEng   =     -3939.0258 E_bond   =         1.3871 E_angle  =         0.5255 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       753.2561 
-E_coul   =     26999.8288 E_long   =    -31694.0233 Press    =       228.1861 
-Volume   =     11064.2807 
----------------- Step  1890000 ----- CPU =  10285.3163 (sec) ----------------
-TotEng   =     -3333.8996 KinEng   =       641.3522 Temp     =       297.1828 
-PotEng   =     -3975.2518 E_bond   =         0.5412 E_angle  =         1.4360 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       755.4028 
-E_coul   =     26963.3622 E_long   =    -31695.9940 Press    =       -10.8904 
-Volume   =     10868.6574 
----------------- Step  1895000 ----- CPU =  10312.4909 (sec) ----------------
-TotEng   =     -3284.5734 KinEng   =       634.4834 Temp     =       294.0000 
-PotEng   =     -3919.0567 E_bond   =         1.8230 E_angle  =         1.3661 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       714.4416 
-E_coul   =     27056.8328 E_long   =    -31693.5202 Press    =      -189.8063 
-Volume   =     10836.1757 
-adapt  lambda = 0.05  q1 = -0.012  q2 = 0.003
----------------- Step  1900000 ----- CPU =  10339.9085 (sec) ----------------
-TotEng   =     -3340.7722 KinEng   =       612.1878 Temp     =       283.6690 
-PotEng   =     -3952.9600 E_bond   =         1.1021 E_angle  =         1.1174 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       704.5048 
-E_coul   =     27032.7959 E_long   =    -31692.4803 Press    =      -742.0718 
-Volume   =     10965.7934 
----------------- Step  1905000 ----- CPU =  10365.7756 (sec) ----------------
-TotEng   =     -3257.4569 KinEng   =       670.4707 Temp     =       310.6754 
-PotEng   =     -3927.9276 E_bond   =         1.8840 E_angle  =         1.2782 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       760.7174 
-E_coul   =     27002.3144 E_long   =    -31694.1216 Press    =       552.4639 
-Volume   =     10944.5452 
----------------- Step  1910000 ----- CPU =  10391.6789 (sec) ----------------
-TotEng   =     -3348.9003 KinEng   =       641.9619 Temp     =       297.4654 
-PotEng   =     -3990.8623 E_bond   =         0.1772 E_angle  =         0.5546 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       805.7291 
-E_coul   =     26898.9116 E_long   =    -31696.2348 Press    =      1329.2372 
-Volume   =     10740.9392 
----------------- Step  1915000 ----- CPU =  10417.8228 (sec) ----------------
-TotEng   =     -3262.5910 KinEng   =       678.8519 Temp     =       314.5590 
-PotEng   =     -3941.4429 E_bond   =         1.7010 E_angle  =         0.7428 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       759.4975 
-E_coul   =     26990.9750 E_long   =    -31694.3592 Press    =       936.8117 
-Volume   =     10689.1874 
----------------- Step  1920000 ----- CPU =  10443.8458 (sec) ----------------
-TotEng   =     -3317.0347 KinEng   =       640.8856 Temp     =       296.9666 
-PotEng   =     -3957.9203 E_bond   =         0.5548 E_angle  =         1.1697 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       670.2388 
-E_coul   =     27061.8901 E_long   =    -31691.7736 Press    =     -1506.4688 
-Volume   =     11053.9327 
----------------- Step  1925000 ----- CPU =  10471.2334 (sec) ----------------
-TotEng   =     -3288.4613 KinEng   =       616.8887 Temp     =       285.8472 
-PotEng   =     -3905.3500 E_bond   =         1.2432 E_angle  =         0.7815 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       688.7944 
-E_coul   =     27098.5591 E_long   =    -31694.7282 Press    =      -696.2575 
-Volume   =     10864.1484 
----------------- Step  1930000 ----- CPU =  10498.9084 (sec) ----------------
-TotEng   =     -3229.4423 KinEng   =       637.0457 Temp     =       295.1874 
-PotEng   =     -3866.4880 E_bond   =         1.2426 E_angle  =         1.0901 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       733.0961 
-E_coul   =     27090.0398 E_long   =    -31691.9568 Press    =       349.0067 
-Volume   =     11064.1277 
----------------- Step  1935000 ----- CPU =  10526.6916 (sec) ----------------
-TotEng   =     -3315.6909 KinEng   =       616.5505 Temp     =       285.6905 
-PotEng   =     -3932.2414 E_bond   =         0.2956 E_angle  =         0.9786 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       707.8529 
-E_coul   =     27054.0130 E_long   =    -31695.3816 Press    =      -613.4715 
-Volume   =     11073.8001 
----------------- Step  1940000 ----- CPU =  10555.4330 (sec) ----------------
-TotEng   =     -3261.0461 KinEng   =       637.8521 Temp     =       295.5610 
-PotEng   =     -3898.8982 E_bond   =         1.0795 E_angle  =         1.4805 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       699.4983 
-E_coul   =     27091.2752 E_long   =    -31692.2317 Press    =      -400.8613 
-Volume   =     11038.6609 
----------------- Step  1945000 ----- CPU =  10583.2109 (sec) ----------------
-TotEng   =     -3265.6697 KinEng   =       658.2277 Temp     =       305.0024 
-PotEng   =     -3923.8975 E_bond   =         0.5368 E_angle  =         1.2174 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       735.2241 
-E_coul   =     27028.3227 E_long   =    -31689.1984 Press    =       363.0319 
-Volume   =     10793.1396 
----------------- Step  1950000 ----- CPU =  10611.1287 (sec) ----------------
-TotEng   =     -3303.6923 KinEng   =       659.0446 Temp     =       305.3810 
-PotEng   =     -3962.7369 E_bond   =         1.2993 E_angle  =         0.8733 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       727.3106 
-E_coul   =     27002.6568 E_long   =    -31694.8769 Press    =      -118.7128 
-Volume   =     10727.2248 
----------------- Step  1955000 ----- CPU =  10638.5453 (sec) ----------------
-TotEng   =     -3310.0862 KinEng   =       672.6446 Temp     =       311.6828 
-PotEng   =     -3982.7308 E_bond   =         1.5408 E_angle  =         0.7557 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       734.6525 
-E_coul   =     26974.5776 E_long   =    -31694.2573 Press    =        83.5884 
-Volume   =     10769.8472 
----------------- Step  1960000 ----- CPU =  10665.9763 (sec) ----------------
-TotEng   =     -3340.7314 KinEng   =       646.3661 Temp     =       299.5061 
-PotEng   =     -3987.0974 E_bond   =         0.4475 E_angle  =         0.5082 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       727.1982 
-E_coul   =     26983.0039 E_long   =    -31698.2551 Press    =      -464.9030 
-Volume   =     10913.3865 
----------------- Step  1965000 ----- CPU =  10693.1937 (sec) ----------------
-TotEng   =     -3292.4360 KinEng   =       635.1730 Temp     =       294.3196 
-PotEng   =     -3927.6089 E_bond   =         2.3672 E_angle  =         0.3545 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       758.5113 
-E_coul   =     27006.8838 E_long   =    -31695.7257 Press    =       237.8672 
-Volume   =     11017.4316 
----------------- Step  1970000 ----- CPU =  10721.4335 (sec) ----------------
-TotEng   =     -3327.0402 KinEng   =       639.7094 Temp     =       296.4216 
-PotEng   =     -3966.7497 E_bond   =         2.3892 E_angle  =         0.9228 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       723.1526 
-E_coul   =     27001.7200 E_long   =    -31694.9343 Press    =      -853.8948 
-Volume   =     10903.0780 
----------------- Step  1975000 ----- CPU =  10748.7986 (sec) ----------------
-TotEng   =     -3306.1302 KinEng   =       612.3967 Temp     =       283.7658 
-PotEng   =     -3918.5269 E_bond   =         0.3173 E_angle  =         0.3563 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       688.3342 
-E_coul   =     27088.5416 E_long   =    -31696.0764 Press    =     -1107.9987 
-Volume   =     11177.2929 
----------------- Step  1980000 ----- CPU =  10776.4316 (sec) ----------------
-TotEng   =     -3261.2720 KinEng   =       641.0701 Temp     =       297.0521 
-PotEng   =     -3902.3421 E_bond   =         1.3948 E_angle  =         0.7233 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       666.2835 
-E_coul   =     27123.6189 E_long   =    -31694.3626 Press    =     -1241.0354 
-Volume   =     11193.4349 
----------------- Step  1985000 ----- CPU =  10803.8179 (sec) ----------------
-TotEng   =     -3315.3221 KinEng   =       636.4179 Temp     =       294.8964 
-PotEng   =     -3951.7400 E_bond   =         1.7347 E_angle  =         0.6400 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       751.0718 
-E_coul   =     26992.0020 E_long   =    -31697.1885 Press    =       156.5247 
-Volume   =     11046.2312 
----------------- Step  1990000 ----- CPU =  10831.2070 (sec) ----------------
-TotEng   =     -3339.7769 KinEng   =       634.6947 Temp     =       294.0979 
-PotEng   =     -3974.4716 E_bond   =         0.4911 E_angle  =         0.6085 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       768.3525 
-E_coul   =     26949.4851 E_long   =    -31693.4088 Press    =       350.3066 
-Volume   =     10911.5848 
----------------- Step  1995000 ----- CPU =  10859.8571 (sec) ----------------
-TotEng   =     -3313.8312 KinEng   =       621.9261 Temp     =       288.1814 
-PotEng   =     -3935.7573 E_bond   =         0.5607 E_angle  =         0.7331 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       796.6502 
-E_coul   =     26961.7293 E_long   =    -31695.4306 Press    =      1233.2052 
-Volume   =     10833.6584 
-adapt  lambda = 0  q1 = -0  q2 = 0
----------------- Step  2000000 ----- CPU =  10887.3184 (sec) ----------------
-TotEng   =     -3295.6022 KinEng   =       661.1299 Temp     =       306.3472 
-PotEng   =     -3956.7321 E_bond   =         1.2693 E_angle  =         0.8105 
-E_dihed  =         0.0000 E_impro  =         0.0000 E_vdwl   =       749.8149 
-E_coul   =     26984.9878 E_long   =    -31693.6146 Press    =       627.0608 
-Volume   =     10755.0226 
-Loop time of 10887.3 on 12 procs (12 MPI x 1 OpenMP) for 2000000 steps with 1085 atoms
-
-Pair  time (%) = 7355.59 (67.5611)
-Bond  time (%) = 1.49825 (0.0137615)
-Kspce time (%) = 1771.67 (16.2728)
-Neigh time (%) = 139.298 (1.27945)
-Comm  time (%) = 611.729 (5.61873)
-Outpt time (%) = 0.0604326 (0.000555073)
-Other time (%) = 1007.46 (9.25356)
-
-Nlocal:    90.4167 ave 104 max 78 min
-Histogram: 1 1 0 2 3 2 0 2 0 1
-Nghost:    3967.25 ave 4032 max 3903 min
-Histogram: 2 1 0 3 0 0 1 2 2 1
-Neighs:    35076 ave 40309 max 29087 min
-Histogram: 1 0 1 1 5 0 0 1 1 2
-
-Total # of neighbors = 420912
-Ave neighs/atom = 387.937
-Ave special neighs/atom = 2.00922
-Neighbor list builds = 80745
-Dangerous builds = 0
-
-# write_restart restart.*.lmp
-write_data data.*.lmp
-PPPM initialization ...
-  extracting TIP4P info from pair style
-  G vector (1/distance) = 0.286206
-  grid = 15 15 15
-  stencil order = 5
-  estimated absolute RMS force accuracy = 0.0142783
-  estimated relative force accuracy = 4.29986e-05
-  using double precision FFTs
-  3d grid and FFT values/proc = 2352 450
diff --git a/examples/USER/fep/README b/examples/USER/fep/README
deleted file mode 100644
index 64c46f2b03..0000000000
--- a/examples/USER/fep/README
+++ /dev/null
@@ -1,14 +0,0 @@
-compute fep examples
-====================
-
-* `CH4hyd` -- free energy of hydration of methane (very simple). FEP
-  and TI methods.
-
-* `CH4-CF4` -- free energy difference of transforming methane into
-  perfluoromethane, in water (simple). BAR method.
-
-* `CC-CO` -- free energy difference of transforming ethane into
-  methanol, in water (more complex). FEP, TI and BAR methods.
-  
-* 'C7inEthanol' -- insertion / deletion of a hexane molecule in ethanol.
-  The hexane is described by the lj/class2/coul/long/soft potential.
diff --git a/examples/USER/fep/README.md b/examples/USER/fep/README.md
new file mode 100644
index 0000000000..416af526e7
--- /dev/null
+++ b/examples/USER/fep/README.md
@@ -0,0 +1,22 @@
+compute fep examples
+====================
+
+The examples below illustrate the use of *compute fep*, *fix adapt/fep* and
+*pair lj/cut/coul/long/soft* to calculate free energy differences. They present
+just one version of many possible ways of constructing a path from the initial
+to the final states.
+
+* `CH4hyd` -- free energy of hydration of methane (simple). FEP
+  and FDTI methods.
+
+* `CH4-CF4` -- free energy difference of transforming methane into
+  perfluoromethane, in water (quite simple). FEP and BAR methods.
+
+* `CC-CO` -- hydration free energy difference between ethane and methanol
+ (a bit more complex). FEP method.
+  
+* `C7inEthanol` -- insertion / deletion of a hexane molecule in ethanol.
+  The hexane is described by the *lj/class2/coul/long/soft* potential.
+
+* `quicktests` -- very short runs with charged Lennard-Jones atoms to test
+  *compute fep*, *fix adapt/fep* and *pair lj/cut/coul/long/soft*.
diff --git a/examples/USER/fep/quicktests/in_adapt.lmp b/examples/USER/fep/quicktests/in_adapt.lmp
new file mode 100644
index 0000000000..49b7810278
--- /dev/null
+++ b/examples/USER/fep/quicktests/in_adapt.lmp
@@ -0,0 +1,56 @@
+# two LJ particles
+
+units real
+boundary p p p
+
+atom_style charge
+pair_style lj/cut/coul/long/soft 1.0 0.0 0.0 12.0 12.0
+
+region box block -15.0 15.0 -15.0 15.0 -15.0 15.0 
+create_box 2 box
+
+# just two atoms...
+#create_atoms 1 single  0.0 0.0 0.0
+## create_atoms 2 single  3.36738 0.0 0.0
+#create_atoms 2 single  6.0 0.0 0.0
+
+# ...or a few on a lattice
+lattice bcc 5.0 
+create_atoms 1 box basis 1 1 basis 2 2
+
+
+mass   1  12.011
+mass   2  12.011
+
+pair_coeff   1   1   0.1   3.0  1.0
+pair_coeff   1   2   0.1   3.0  1.0
+pair_coeff   2   2   0.1   3.0  1.0
+
+set type 1 charge  0.1
+set type 2 charge -0.1
+
+kspace_style pppm 1.0e-5
+
+timestep 2.0
+
+velocity all create 300.0 12345
+
+fix INTEG all nvt temp 300.0 300.0 $(100.0*dt)
+
+variable lam equal ramp(1.0,0.0)
+variable q1 equal  0.1*v_lam
+variable q2 equal -0.1*v_lam
+
+fix ADAPT all adapt/fep 200 &
+  pair lj/cut/coul/long/soft lambda * * v_lam &
+  atom charge 1 v_q1 atom charge 2 v_q2
+
+thermo_style custom step etotal ke pe epair evdwl ecoul elong temp press v_lam v_q1 v_q2
+thermo 200
+
+#dump TRAJ all custom 20 dump.lammpstrj id type element xu yu zu
+#dump_modify TRAJ element C N
+
+run 2000
+
+#write_data data.*.lmp
diff --git a/examples/USER/fep/quicktests/in_fep_soft.lmp b/examples/USER/fep/quicktests/in_fep_soft.lmp
new file mode 100644
index 0000000000..ea49bc7e17
--- /dev/null
+++ b/examples/USER/fep/quicktests/in_fep_soft.lmp
@@ -0,0 +1,58 @@
+# two LJ particles
+
+units real
+boundary p p p
+
+atom_style charge
+pair_style lj/cut/coul/long/soft 1.0 0.0 0.0 12.0 12.0
+
+region box block -15.0 15.0 -15.0 15.0 -15.0 15.0 
+create_box 2 box
+
+# just two atoms...
+#create_atoms 1 single  0.0 0.0 0.0
+## create_atoms 2 single  3.36738 0.0 0.0
+#create_atoms 2 single  6.0 0.0 0.0
+
+# ...or a few on a lattice
+lattice bcc 5.0 
+create_atoms 1 box basis 1 1 basis 2 2
+
+
+mass   1  12.011
+mass   2  12.011
+
+pair_coeff   1   1   0.1   3.0  1.0
+pair_coeff   1   2   0.1   3.0  1.0
+pair_coeff   2   2   0.1   3.0  1.0
+
+set type 1 charge  0.1
+set type 2 charge -0.1
+
+kspace_style pppm 1.0e-5
+
+timestep 2.0
+
+velocity all create 300.0 12345
+
+fix INTEG all nvt temp 300.0 300.0 $(100.0*dt)
+
+variable dlam equal -0.1
+variable dq equal -0.01
+variable mdq equal -v_dq
+
+compute FEP all fep 300.0 &
+  pair lj/cut/coul/long/soft lambda * * v_dlam &
+  atom charge 1 v_dq atom charge 2 v_mdq
+
+variable diff equal "0.1*evdwl + (1.0-0.9^3)*ecoul + (1.0-0.9^2)*elong + c_FEP[1]"
+
+thermo_style custom step etotal epair evdwl ecoul elong temp press c_FEP[1] v_diff
+thermo 200
+
+#dump TRAJ all custom 20 dump.lammpstrj id type element xu yu zu
+#dump_modify TRAJ element C N
+
+run 2000
+
+#write_data data.*.lmp
diff --git a/examples/USER/fep/quicktests/log.adapt b/examples/USER/fep/quicktests/log.adapt
new file mode 100644
index 0000000000..00e9ab294a
--- /dev/null
+++ b/examples/USER/fep/quicktests/log.adapt
@@ -0,0 +1,128 @@
+LAMMPS (10 Feb 2021)
+# two LJ particles
+
+units real
+boundary p p p
+
+atom_style charge
+pair_style lj/cut/coul/long/soft 1.0 0.0 0.0 12.0 12.0
+
+region box block -15.0 15.0 -15.0 15.0 -15.0 15.0
+create_box 2 box
+Created orthogonal box = (-15.000000 -15.000000 -15.000000) to (15.000000 15.000000 15.000000)
+  1 by 1 by 1 MPI processor grid
+
+# just two atoms...
+#create_atoms 1 single  0.0 0.0 0.0
+## create_atoms 2 single  3.36738 0.0 0.0
+#create_atoms 2 single  6.0 0.0 0.0
+
+# ...or a few on a lattice
+lattice bcc 5.0
+Lattice spacing in x,y,z = 5.0000000 5.0000000 5.0000000
+create_atoms 1 box basis 1 1 basis 2 2
+Created 432 atoms
+  create_atoms CPU = 0.000 seconds
+
+
+mass   1  12.011
+mass   2  12.011
+
+pair_coeff   1   1   0.1   3.0  1.0
+pair_coeff   1   2   0.1   3.0  1.0
+pair_coeff   2   2   0.1   3.0  1.0
+
+set type 1 charge  0.1
+Setting atom values ...
+  216 settings made for charge
+set type 2 charge -0.1
+Setting atom values ...
+  216 settings made for charge
+
+kspace_style pppm 1.0e-5
+
+timestep 2.0
+
+velocity all create 300.0 12345
+
+fix INTEG all nvt temp 300.0 300.0 $(100.0*dt)
+fix INTEG all nvt temp 300.0 300.0 200
+
+variable lam equal ramp(1.0,0.0)
+variable q1 equal  0.1*v_lam
+variable q2 equal -0.1*v_lam
+
+fix ADAPT all adapt/fep 200   pair lj/cut/coul/long/soft lambda * * v_lam   atom charge 1 v_q1 atom charge 2 v_q2
+
+thermo_style custom step etotal ke pe epair evdwl ecoul elong temp press v_lam v_q1 v_q2
+thermo 200
+
+#dump TRAJ all custom 20 dump.lammpstrj id type element xu yu zu
+#dump_modify TRAJ element C N
+
+run 2000
+PPPM initialization ...
+  using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339)
+  G vector (1/distance) = 0.18385633
+  grid = 8 8 8
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0026371085
+  estimated relative force accuracy = 7.9415739e-06
+  using double precision FFTW3
+  3d grid and FFT values/proc = 2197 512
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 14
+  ghost atom cutoff = 14
+  binsize = 7, bins = 5 5 5
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut/coul/long/soft, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.832 | 3.832 | 3.832 Mbytes
+Step TotEng KinEng PotEng E_pair E_vdwl E_coul E_long Temp Press v_lam v_q1 v_q2 
+       0    -12.26816    385.41874    -397.6869    -397.6869   -104.94426    -143.9636   -148.77903          300   -85.376499            1          0.1         -0.1 
+     200    100.16354    367.45985   -267.29631   -267.29631   -81.614062   -73.094016   -112.58823    286.02127    773.38887          0.9         0.09        -0.09 
+     400    212.21213    408.60204   -196.38992   -196.38992   -61.139783   -47.980995   -87.269141    318.04529    999.04315          0.8         0.08        -0.08 
+     600    236.48535    384.11175    -147.6264    -147.6264   -50.471465   -30.008006   -67.146932    298.98267    991.19571          0.7         0.07        -0.07 
+     800    296.13924    393.67656   -97.537322   -97.537322   -35.286021   -14.501948   -47.749352    306.42767    1072.3208          0.6         0.06        -0.06 
+    1000    321.41212    388.66588   -67.253761   -67.253761   -27.633917   -7.5804948    -32.03935    302.52749     1042.921          0.5         0.05        -0.05 
+    1200    361.76959    401.68937   -39.919779   -39.919779   -18.818919   -2.1433883   -18.957472    312.66464    1024.5985          0.4         0.04        -0.04 
+    1400    378.95801    397.71207   -18.754062   -18.754062   -8.3450648  -0.50003204   -9.9089656    309.56881    1009.4706          0.3         0.03        -0.03 
+    1600    377.85273    381.94383   -4.0910985   -4.0910985  -0.39457825 -0.054299578   -3.6422206    297.29522     937.1911          0.2         0.02        -0.02 
+    1800    395.79855    387.74178    8.0567724    8.0567724    8.9308992 -0.0096463334   -0.8644804     301.8082    905.24994          0.1         0.01        -0.01 
+WARNING: Using kspace solver on system with no charge (src/lammps/src/kspace.cpp:311)
+    2000    395.41984    395.41984            0            0            0            0            0     307.7846    669.46448            0            0           -0 
+Loop time of 2.57067 on 1 procs for 2000 steps with 432 atoms
+
+Performance: 134.439 ns/day, 0.179 hours/ns, 778.006 timesteps/s
+99.6% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 2.11       | 2.11       | 2.11       |   0.0 | 82.08
+Kspace  | 0.34475    | 0.34475    | 0.34475    |   0.0 | 13.41
+Neigh   | 0.074478   | 0.074478   | 0.074478   |   0.0 |  2.90
+Comm    | 0.023527   | 0.023527   | 0.023527   |   0.0 |  0.92
+Output  | 0.000318   | 0.000318   | 0.000318   |   0.0 |  0.01
+Modify  | 0.012899   | 0.012899   | 0.012899   |   0.0 |  0.50
+Other   |            | 0.004675   |            |       |  0.18
+
+Nlocal:        432.000 ave         432 max         432 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:        2702.00 ave        2702 max        2702 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:        39560.0 ave       39560 max       39560 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 39560
+Ave neighs/atom = 91.574074
+Neighbor list builds = 66
+Dangerous builds = 0
+
+#write_data data.*.lmp
+Total wall time: 0:00:02
diff --git a/examples/USER/fep/quicktests/log.fep_soft b/examples/USER/fep/quicktests/log.fep_soft
new file mode 100644
index 0000000000..ace0c4631e
--- /dev/null
+++ b/examples/USER/fep/quicktests/log.fep_soft
@@ -0,0 +1,135 @@
+LAMMPS (10 Feb 2021)
+# two LJ particles
+
+units real
+boundary p p p
+
+atom_style charge
+pair_style lj/cut/coul/long/soft 1.0 0.0 0.0 12.0 12.0
+
+region box block -15.0 15.0 -15.0 15.0 -15.0 15.0
+create_box 2 box
+Created orthogonal box = (-15.000000 -15.000000 -15.000000) to (15.000000 15.000000 15.000000)
+  1 by 1 by 1 MPI processor grid
+
+# just two atoms...
+#create_atoms 1 single  0.0 0.0 0.0
+## create_atoms 2 single  3.36738 0.0 0.0
+#create_atoms 2 single  6.0 0.0 0.0
+
+# ...or a few on a lattice
+lattice bcc 5.0
+Lattice spacing in x,y,z = 5.0000000 5.0000000 5.0000000
+create_atoms 1 box basis 1 1 basis 2 2
+Created 432 atoms
+  create_atoms CPU = 0.000 seconds
+
+
+mass   1  12.011
+mass   2  12.011
+
+pair_coeff   1   1   0.1   3.0  1.0
+pair_coeff   1   2   0.1   3.0  1.0
+pair_coeff   2   2   0.1   3.0  1.0
+
+set type 1 charge  0.1
+Setting atom values ...
+  216 settings made for charge
+set type 2 charge -0.1
+Setting atom values ...
+  216 settings made for charge
+
+kspace_style pppm 1.0e-5
+
+timestep 2.0
+
+velocity all create 300.0 12345
+
+fix INTEG all nvt temp 300.0 300.0 $(100.0*dt)
+fix INTEG all nvt temp 300.0 300.0 200
+
+variable dlam equal -0.1
+variable dq equal -0.01
+variable mdq equal -v_dq
+
+compute FEP all fep 300.0   pair lj/cut/coul/long/soft lambda * * v_dlam   atom charge 1 v_dq atom charge 2 v_mdq
+
+variable diff equal "0.1*evdwl + (1.0-0.9^3)*ecoul + (1.0-0.9^2)*elong + c_FEP[1]"
+
+thermo_style custom step etotal epair evdwl ecoul elong temp press c_FEP[1] v_diff
+thermo 200
+
+#dump TRAJ all custom 20 dump.lammpstrj id type element xu yu zu
+#dump_modify TRAJ element C N
+
+run 2000
+PPPM initialization ...
+  using 12-bit tables for long-range coulomb (src/lammps/src/kspace.cpp:339)
+  G vector (1/distance) = 0.18385633
+  grid = 8 8 8
+  stencil order = 5
+  estimated absolute RMS force accuracy = 0.0026371085
+  estimated relative force accuracy = 7.9415739e-06
+  using double precision FFTW3
+  3d grid and FFT values/proc = 2197 512
+FEP settings ...
+  temperature = 300.000000
+  tail no
+  lj/cut/coul/long/soft lambda 1-2 1-2
+  1-1 charge
+  2-2 charge
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 14
+  ghost atom cutoff = 14
+  binsize = 7, bins = 5 5 5
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut/coul/long/soft, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.832 | 3.832 | 3.832 Mbytes
+Step TotEng E_pair E_vdwl E_coul E_long Temp Press c_FEP[1] v_diff 
+       0    -12.26816    -397.6869   -104.94426    -143.9636   -148.77903          300   -85.376499    77.776579 1.8999913e-11 
+     200     37.48027   -329.94625   -90.682292   -100.26614   -138.99782    285.99532    753.55244    62.649939 -3.2116532e-12 
+     400    90.468672   -316.02846    -73.92701   -103.34631   -138.75514    316.40687    1029.3728    61.763027 -2.3732127e-12 
+     600    51.256072   -323.62945   -73.949374   -108.09188    -141.5882    291.80122    1016.7465    63.589594 -2.4300562e-12 
+     800     81.04264   -324.43236   -81.254005   -105.21556    -137.9628    315.61128    993.70961    62.851749 -2.4016344e-12 
+    1000    49.737002    -317.2545   -83.027749   -96.415828   -137.81092    285.65671    868.03876    60.615539 -3.3111291e-12 
+    1200    75.239535     -312.294     -70.8241     -102.021    -139.4489     301.6461    1070.4194    61.225392 -3.0198066e-12 
+    1400     66.48368   -328.58216   -82.267016   -106.59484   -139.72031    307.50906    929.51913    63.660761 -2.4300562e-12 
+    1600    44.171107   -313.98549   -64.634967   -109.51577   -139.83476    278.77985    1072.9026    62.710873 -2.9558578e-12 
+    1800    75.795844   -307.72311   -70.578314   -98.507621   -138.63717    298.52125    1093.0178    60.094459 -3.3395509e-12 
+    2000    66.677947   -312.73751   -69.196548   -104.10753   -139.43342     295.3272    1084.1493    61.625147 -1.5489832e-12 
+Loop time of 2.63335 on 1 procs for 2000 steps with 432 atoms
+
+Performance: 131.240 ns/day, 0.183 hours/ns, 759.488 timesteps/s
+99.6% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 2.1575     | 2.1575     | 2.1575     |   0.0 | 81.93
+Kspace  | 0.35767    | 0.35767    | 0.35767    |   0.0 | 13.58
+Neigh   | 0.076131   | 0.076131   | 0.076131   |   0.0 |  2.89
+Comm    | 0.023625   | 0.023625   | 0.023625   |   0.0 |  0.90
+Output  | 0.000348   | 0.000348   | 0.000348   |   0.0 |  0.01
+Modify  | 0.012821   | 0.012821   | 0.012821   |   0.0 |  0.49
+Other   |            | 0.005206   |            |       |  0.20
+
+Nlocal:        432.000 ave         432 max         432 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:        2673.00 ave        2673 max        2673 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:        39631.0 ave       39631 max       39631 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 39631
+Ave neighs/atom = 91.738426
+Neighbor list builds = 68
+Dangerous builds = 0
+
+#write_data data.*.lmp
+Total wall time: 0:00:02
diff --git a/examples/USER/reaction/tiny_nylon/in.tiny_nylon.stabilized_variable_probability b/examples/USER/reaction/tiny_nylon/in.tiny_nylon.stabilized_variable_probability
index 2c101ac77c..e81fedc34a 100644
--- a/examples/USER/reaction/tiny_nylon/in.tiny_nylon.stabilized_variable_probability
+++ b/examples/USER/reaction/tiny_nylon/in.tiny_nylon.stabilized_variable_probability
@@ -22,7 +22,7 @@ improper_style class2
 read_data tiny_nylon.data
 
 variable runsteps equal 1000
-variable prob1 equal step/v_runsteps*2
+variable prob1 equal step/v_runsteps*2+0.1
 variable prob2 equal (step/v_runsteps)>0.5
 
 velocity all create 300.0 4928459 dist gaussian
diff --git a/examples/VISCOSITY/profile.13Oct16.mp.2d.g++.1 b/examples/VISCOSITY/profile.13Oct16.mp.2d.g++.1
index 64303827b5..a969bd5c0e 100644
--- a/examples/VISCOSITY/profile.13Oct16.mp.2d.g++.1
+++ b/examples/VISCOSITY/profile.13Oct16.mp.2d.g++.1
@@ -1,4 +1,4 @@
-# Chunk-averaged data for fix 5 and group file
+# Chunk-averaged data for fix 5 and group all
 # Timestep Number-of-chunks Total-count
 # Chunk Coord1 Ncount vx
 6000 20 800
diff --git a/examples/VISCOSITY/profile.13Oct16.nemd.2d.g++.1 b/examples/VISCOSITY/profile.13Oct16.nemd.2d.g++.1
index 463a549d5e..efa03b1192 100644
--- a/examples/VISCOSITY/profile.13Oct16.nemd.2d.g++.1
+++ b/examples/VISCOSITY/profile.13Oct16.nemd.2d.g++.1
@@ -1,4 +1,4 @@
-# Chunk-averaged data for fix 4 and group file
+# Chunk-averaged data for fix 4 and group all
 # Timestep Number-of-chunks Total-count
 # Chunk Coord1 Ncount vx
 10000 20 800
diff --git a/examples/VISCOSITY/profile.13Oct16.wall.2d.g++.1 b/examples/VISCOSITY/profile.13Oct16.wall.2d.g++.1
index 191496f0cd..06033fa883 100644
--- a/examples/VISCOSITY/profile.13Oct16.wall.2d.g++.1
+++ b/examples/VISCOSITY/profile.13Oct16.wall.2d.g++.1
@@ -1,4 +1,4 @@
-# Chunk-averaged data for fix 4 and group file
+# Chunk-averaged data for fix 4 and group all
 # Timestep Number-of-chunks Total-count
 # Chunk Coord1 Ncount vx
 10000 20 1020
diff --git a/examples/deposit/in.deposit.molecule.rigid-nve-small b/examples/deposit/in.deposit.molecule.rigid-nve-small
new file mode 100644
index 0000000000..b2af77ac00
--- /dev/null
+++ b/examples/deposit/in.deposit.molecule.rigid-nve-small
@@ -0,0 +1,56 @@
+# sample surface deposition script for molecules
+
+units		lj
+atom_style      bond
+boundary        p p f
+
+lattice		fcc 1.0
+region          box block 0 5 0 5 0 10
+create_box      3 box bond/types 1 extra/bond/per/atom 1
+
+region		substrate block INF INF INF INF INF 3
+create_atoms	1 region substrate
+
+pair_style	lj/cut 2.5
+pair_coeff	* * 1.0 1.0
+pair_coeff	1 2 1.0 1.0 5.0
+mass		* 1.0
+
+bond_style	harmonic
+bond_coeff      1 5.0 1.0
+
+neigh_modify	delay 0
+
+molecule        dimer molecule.dimer
+region          slab block 0 5 0 5 8 9
+
+group		addatoms empty
+region          mobile block 0 5 0 5 2 INF
+group		mobile region mobile
+
+compute	add addatoms temp
+compute_modify	add dynamic/dof yes extra/dof 0
+
+fix		1 addatoms rigid/nve/small molecule mol dimer
+fix		2 mobile langevin 0.1 0.1 0.1 587283
+fix		3 mobile nve
+
+fix		4 addatoms deposit 100 0 100 12345 region slab near 1.0 &
+                mol dimer vz -1.0 -1.0 rigid 1
+fix		5 addatoms wall/reflect zhi EDGE
+
+thermo_style	custom step atoms temp epair etotal press
+thermo          100
+thermo_modify	temp add lost/bond ignore lost warn
+
+#dump		1 all atom 50 dump.deposit.atom
+
+#dump		2 all image 50 image.*.jpg type type &
+#		axes yes 0.8 0.02 view 80 -30
+#dump_modify	2 pad 5
+
+#dump		3 all movie 50 tmp.mpg type type &
+#		axes yes 0.8 0.02 view 80 -30
+#dump_modify	3 pad 5
+
+run             10000
diff --git a/examples/deposit/in.deposit.molecule.rigid-nvt-small b/examples/deposit/in.deposit.molecule.rigid-nvt-small
new file mode 100644
index 0000000000..9ceb1b3984
--- /dev/null
+++ b/examples/deposit/in.deposit.molecule.rigid-nvt-small
@@ -0,0 +1,56 @@
+# sample surface deposition script for molecules
+
+units		lj
+atom_style      bond
+boundary        p p f
+
+lattice		fcc 1.0
+region          box block 0 5 0 5 0 10
+create_box      3 box bond/types 1 extra/bond/per/atom 1
+
+region		substrate block INF INF INF INF INF 3
+create_atoms	1 region substrate
+
+pair_style	lj/cut 2.5
+pair_coeff	* * 1.0 1.0
+pair_coeff	1 2 1.0 1.0 5.0
+mass		* 1.0
+
+bond_style	harmonic
+bond_coeff      1 5.0 1.0
+
+neigh_modify	delay 0
+
+molecule        dimer molecule.dimer
+region          slab block 0 5 0 5 8 9
+
+group		addatoms empty
+region          mobile block 0 5 0 5 2 INF
+group		mobile region mobile
+
+compute	add addatoms temp
+compute_modify	add dynamic/dof yes extra/dof 0
+
+fix		1 addatoms rigid/nvt/small molecule temp 0.1 0.1 0.1 mol dimer
+fix		2 mobile langevin 0.1 0.1 0.1 587283
+fix		3 mobile nve
+
+fix		4 addatoms deposit 100 0 100 12345 region slab near 1.0 &
+                mol dimer vz -1.0 -1.0 rigid 1
+fix		5 addatoms wall/reflect zhi EDGE
+
+thermo_style	custom step atoms temp epair etotal press
+thermo          100
+thermo_modify	temp add lost/bond ignore lost warn
+
+#dump		1 all atom 50 dump.deposit.atom
+
+#dump		2 all image 50 image.*.jpg type type &
+#		axes yes 0.8 0.02 view 80 -30
+#dump_modify	2 pad 5
+
+#dump		3 all movie 50 tmp.mpg type type &
+#		axes yes 0.8 0.02 view 80 -30
+#dump_modify	3 pad 5
+
+run             10000
diff --git a/examples/deposit/in.deposit.molecule.rigid-small b/examples/deposit/in.deposit.molecule.rigid-small
new file mode 100644
index 0000000000..2e6a84e54b
--- /dev/null
+++ b/examples/deposit/in.deposit.molecule.rigid-small
@@ -0,0 +1,56 @@
+# sample surface deposition script for molecules
+
+units		lj
+atom_style      bond
+boundary        p p f
+
+lattice		fcc 1.0
+region          box block 0 5 0 5 0 10
+create_box      3 box bond/types 1 extra/bond/per/atom 1
+
+region		substrate block INF INF INF INF INF 3
+create_atoms	1 region substrate
+
+pair_style	lj/cut 2.5
+pair_coeff	* * 1.0 1.0
+pair_coeff	1 2 1.0 1.0 5.0
+mass		* 1.0
+
+bond_style	harmonic
+bond_coeff      1 5.0 1.0
+
+neigh_modify	delay 0
+
+molecule        dimer molecule.dimer
+region          slab block 0 5 0 5 8 9
+
+group		addatoms empty
+region          mobile block 0 5 0 5 2 INF
+group		mobile region mobile
+
+compute	add addatoms temp
+compute_modify	add dynamic/dof yes extra/dof 0
+
+fix		1 addatoms rigid/small molecule mol dimer
+fix		2 mobile langevin 0.1 0.1 0.1 587283
+fix		3 mobile nve
+
+fix		4 addatoms deposit 100 0 100 12345 region slab near 1.0 &
+                mol dimer vz -1.0 -1.0 rigid 1
+fix		5 addatoms wall/reflect zhi EDGE
+
+thermo_style	custom step atoms temp epair etotal press
+thermo          100
+thermo_modify	temp add lost/bond ignore lost warn
+
+#dump		1 all atom 50 dump.deposit.atom
+
+#dump		2 all image 50 image.*.jpg type type &
+#		axes yes 0.8 0.02 view 80 -30
+#dump_modify	2 pad 5
+
+#dump		3 all movie 50 tmp.mpg type type &
+#		axes yes 0.8 0.02 view 80 -30
+#dump_modify	3 pad 5
+
+run             10000
diff --git a/examples/deposit/in.deposit.molecule.shake b/examples/deposit/in.deposit.molecule.shake
index 7bd701c924..30c6bd7a53 100644
--- a/examples/deposit/in.deposit.molecule.shake
+++ b/examples/deposit/in.deposit.molecule.shake
@@ -21,11 +21,11 @@ bond_coeff      1 5.0 1.0
 
 neigh_modify	delay 0
 
-group		addatoms type 2
+group		addatoms empty
 region          mobile block 0 5 0 5 2 INF
 group		mobile region mobile
 
-compute		add addatoms temp
+compute	add addatoms temp
 compute_modify	add dynamic/dof yes extra/dof 0
 
 fix		1 addatoms nve
diff --git a/examples/deposit/log.10Mar21.deposit.molecule.rigid-nve-small.g++.1 b/examples/deposit/log.10Mar21.deposit.molecule.rigid-nve-small.g++.1
new file mode 100644
index 0000000000..792d3954c1
--- /dev/null
+++ b/examples/deposit/log.10Mar21.deposit.molecule.rigid-nve-small.g++.1
@@ -0,0 +1,218 @@
+LAMMPS (10 Mar 2021)
+  using 1 OpenMP thread(s) per MPI task
+# sample surface deposition script for molecules
+
+units		lj
+atom_style      bond
+boundary        p p f
+
+lattice		fcc 1.0
+Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011
+region          box block 0 5 0 5 0 10
+create_box      3 box bond/types 1 extra/bond/per/atom 1
+Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (7.9370053 7.9370053 15.874011)
+  1 by 1 by 1 MPI processor grid
+
+region		substrate block INF INF INF INF INF 3
+create_atoms	1 region substrate
+Created 350 atoms
+  create_atoms CPU = 0.001 seconds
+
+pair_style	lj/cut 2.5
+pair_coeff	* * 1.0 1.0
+pair_coeff	1 2 1.0 1.0 5.0
+mass		* 1.0
+
+bond_style	harmonic
+bond_coeff      1 5.0 1.0
+
+neigh_modify	delay 0
+
+molecule        dimer molecule.dimer
+Read molecule template dimer:
+  1 molecules
+  2 atoms with max type 3
+  1 bonds with max type 1
+  0 angles with max type 0
+  0 dihedrals with max type 0
+  0 impropers with max type 0
+region          slab block 0 5 0 5 8 9
+
+group		addatoms empty
+0 atoms in group addatoms
+region          mobile block 0 5 0 5 2 INF
+group		mobile region mobile
+150 atoms in group mobile
+
+compute	add addatoms temp
+compute_modify	add dynamic/dof yes extra/dof 0
+
+fix		1 addatoms rigid/nve/small molecule mol dimer
+  create bodies CPU = 0.000 seconds
+  0 rigid bodies with 0 atoms
+  1.0000000 = max distance from body owner to body atom
+fix		2 mobile langevin 0.1 0.1 0.1 587283
+fix		3 mobile nve
+
+fix		4 addatoms deposit 100 0 100 12345 region slab near 1.0                 mol dimer vz -1.0 -1.0 rigid 1
+fix		5 addatoms wall/reflect zhi EDGE
+
+thermo_style	custom step atoms temp epair etotal press
+thermo          100
+thermo_modify	temp add lost/bond ignore lost warn
+WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:468)
+
+#dump		1 all atom 50 dump.deposit.atom
+
+#dump		2 all image 50 image.*.jpg type type #		axes yes 0.8 0.02 view 80 -30
+#dump_modify	2 pad 5
+
+#dump		3 all movie 50 tmp.mpg type type #		axes yes 0.8 0.02 view 80 -30
+#dump_modify	3 pad 5
+
+run             10000
+WARNING: Should not allow rigid bodies to bounce off relecting walls (src/fix_wall_reflect.cpp:182)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 5.3
+  ghost atom cutoff = 5.3
+  binsize = 2.65, bins = 3 3 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 5.929 | 5.929 | 5.929 Mbytes
+Step Atoms Temp E_pair TotEng Press 
+       0      350            0   -6.9215833   -6.9215833   -1.0052629 
+     100      352    1.0079368   -6.8875167   -6.8803581  -0.73353914 
+     200      354    1.0081552   -6.8594643   -6.8452248  -0.70421276 
+     300      356    1.0085803   -6.8171524   -6.7959042   -0.6917826 
+     400      358    1.0099188   -6.7852701   -6.7570601  -0.70371699 
+     500      360    1.0140221   -6.7493429   -6.7141338  -0.68415307 
+     600      362     1.026148   -6.7105231   -6.6680032  -0.68314418 
+     700      364    1.0683344   -6.6725162    -6.621154  -0.65747369 
+     800      366    1.0958953   -6.6412275   -6.5813425  -0.68789615 
+     900      368    1.1250034   -6.6101882    -6.541404  -0.66674346 
+    1000      370    1.2326365   -6.5993719   -6.5160856  -0.69688655 
+    1100      372    1.1397444   -6.5912865   -6.5070312   -0.6333041 
+    1200      374    1.0514447   -6.5905753   -6.5062348  -0.71020272 
+    1300      376    1.0033284   -6.5747792   -6.4880554  -0.65459641 
+    1400      378   0.82996548   -6.5681806   -6.4913319  -0.60438595 
+    1500      380   0.90239071   -6.5752982   -6.4862465  -0.66528503 
+    1600      382   0.86403681   -6.5692212   -6.4787461  -0.65027922 
+    1700      384   0.64748046   -6.5644242   -6.4927629  -0.63046709 
+    1800      386   0.74288742   -6.5515741   -6.4649681  -0.67770665 
+    1900      388   0.72584537   -6.5565195   -6.4676596  -0.66175025 
+    2000      390   0.73351281   -6.5631154   -6.4690753  -0.64686647 
+    2100      392   0.76490681   -6.5573734   -6.4549305  -0.68861526 
+    2200      394   0.65926638   -6.5511574   -6.4591279  -0.71726284 
+    2300      396   0.70267414   -6.5728555   -6.4708258  -0.64360436 
+    2400      398   0.60523691   -6.5845973   -6.4933555  -0.63956839 
+    2500      400    0.5103586   -6.5812006   -6.5014571  -0.68698448 
+    2600      402   0.52401744   -6.6003358   -6.5156066  -0.68987222 
+    2700      404   0.46421291   -6.5662747   -6.4887143  -0.72872856 
+    2800      406   0.48254258   -6.5724266   -6.4892296  -0.75447872 
+    2900      408   0.53073083   -6.5809842   -6.4866754  -0.67592283 
+    3000      410   0.55314547   -6.5922077   -6.4910226  -0.74646953 
+    3100      412   0.47150308   -6.5907273   -6.5020344  -0.64994935 
+    3200      414   0.43047803   -6.5836315   -6.5004473  -0.79764713 
+    3300      416   0.46289353   -6.5739439   -6.4821441  -0.76441674 
+    3400      418   0.59724106   -6.5980575   -6.4766089  -0.73735626 
+    3500      420   0.43571285   -6.5955972   -6.5048237  -0.64145941 
+    3600      422   0.42461639   -6.6060271   -6.5154691  -0.70124484 
+    3700      424   0.44323254   -6.6059723   -6.5092766  -0.74498147 
+    3800      426    0.4037907    -6.592043   -6.5019958  -0.72171799 
+    3900      428   0.41668443   -6.5975302   -6.5026079  -0.68327878 
+    4000      430   0.44895183   -6.5958671   -6.4914597  -0.73939433 
+    4100      432   0.39798052   -6.5952115   -6.5007833  -0.74871822 
+    4200      434   0.45156734   -6.6237274   -6.5144772  -0.75111778 
+    4300      436   0.48297356   -6.6395283   -6.5204465  -0.76105913 
+    4400      438   0.43595234   -6.6347133   -6.5252276  -0.72858275 
+    4500      440   0.44683726   -6.6385398   -6.5242916  -0.74280051 
+    4600      442   0.47875512   -6.6419903   -6.5174274  -0.75579572 
+    4700      444   0.43972605   -6.6406078   -6.5242388  -0.72196509 
+    4800      446   0.43572615   -6.6495404   -6.5323047   -0.7135049 
+    4900      448   0.38063437   -6.6432385   -6.5391588  -0.77087429 
+    5000      450    0.4239223   -6.6617795   -6.5440233    -0.784531 
+    5100      452   0.37201988   -6.6581813   -6.5532421  -0.74611403 
+    5200      454   0.41765777   -6.6661321   -6.5465385  -0.75422239 
+    5300      456   0.38015287   -6.6606624   -6.5502013  -0.78866702 
+    5400      458   0.40549607   -6.6807118   -6.5611878  -0.78932883 
+    5500      460   0.34444407   -6.6720564   -6.5690976  -0.77859171 
+    5600      462   0.36572308   -6.6730078   -6.5621827  -0.85672419 
+    5700      464   0.40055073   -6.6976989    -6.574685  -0.74251563 
+    5800      466   0.36037213   -6.7022014   -6.5900685  -0.66239625 
+    5900      468   0.32810921   -6.6952135    -6.591803  -0.83981757 
+    6000      470   0.35110886   -6.6986862   -6.5866302  -0.82474047 
+    6100      472   0.29965884   -6.6839503   -6.5871326   -0.7864913 
+    6200      474   0.32402637   -6.6902745   -6.5843165  -0.74531083 
+    6300      476   0.35042653   -6.6990084   -6.5830585  -0.74839967 
+    6400      478   0.32695511   -6.6909459   -6.5815048  -0.76549489 
+    6500      480   0.35209088   -6.6902987   -6.5711013  -0.71281516 
+    6600      482     0.354106   -6.6890268    -6.567808  -0.81897158 
+    6700      484    0.3504816    -6.681739   -6.5604463    -0.811609 
+    6800      486   0.37396733   -6.7018369   -6.5710253  -0.80383296 
+    6900      488   0.36435774   -6.7010114   -6.5722169  -0.72063651 
+    7000      490   0.35631012   -6.7089806    -6.581727  -0.74152078 
+    7100      492   0.37646659    -6.719154   -6.5833352  -0.77739001 
+    7200      494   0.36546269   -6.7223269   -6.5891623   -0.8288767 
+    7300      496   0.37688206   -6.7457243    -6.607053  -0.80062121 
+    7400      498   0.30331409   -6.7284953   -6.6158184  -0.79894584 
+    7500      500   0.30382936   -6.7333804   -6.6194444  -0.86924602 
+    7600      502   0.30163143   -6.7294737   -6.6153104   -0.7689497 
+    7700      504   0.30281215   -6.7233976   -6.6077402   -0.8557548 
+    7800      506   0.33378009   -6.7244958   -6.5958651  -0.82584084 
+    7900      508   0.31843128   -6.7250998   -6.6013002  -0.82424684 
+    8000      510   0.35912946   -6.7399052   -6.5990701  -0.81879575 
+    8100      512   0.31405017    -6.733487   -6.6092777  -0.72940457 
+    8200      514      0.30475   -6.7271485   -6.6056043  -0.87958287 
+    8300      516   0.30717434   -6.7277574   -6.6042329  -0.81700937 
+    8400      518   0.33032462   -6.7382165   -6.6043011  -0.75436496 
+    8500      520   0.32218568   -6.7351971   -6.6035347  -0.77661738 
+    8600      522   0.30922651   -6.7275431   -6.6001797  -0.85334327 
+    8700      524   0.30728021   -6.7237477   -6.5962029  -0.94977016 
+    8800      526   0.31061903   -6.7181672   -6.5882505  -0.86132456 
+    8900      528   0.33543344    -6.728929   -6.5875768  -0.87545919 
+    9000      530   0.31887735   -6.7265066   -6.5911341  -0.76892061 
+    9100      532   0.31888326   -6.7216274   -6.5852629  -0.83190298 
+    9200      534   0.33310892   -6.7111349    -6.567661  -0.94282671 
+    9300      536   0.34737171    -6.722515   -6.5718361  -0.95235602 
+    9400      538   0.32752858   -6.7246204   -6.5815549  -0.86227131 
+    9500      540   0.30665764   -6.7225391   -6.5876665  -0.87144326 
+    9600      542   0.32747382   -6.7149245   -6.5699176  -0.86863105 
+    9700      544   0.32463079   -6.7205757   -6.5758643  -0.85393932 
+    9800      546   0.31517825   -6.7178961   -6.5764699  -0.81017759 
+    9900      548   0.33649933   -6.7380644   -6.5860871  -0.80769312 
+   10000      550   0.37394555   -6.7612874   -6.5913121  -0.82102213 
+Loop time of 16.7275 on 1 procs for 10000 steps with 550 atoms
+
+Performance: 258256.688 tau/day, 597.816 timesteps/s
+99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 9.2508     | 9.2508     | 9.2508     |   0.0 | 55.30
+Bond    | 0.021603   | 0.021603   | 0.021603   |   0.0 |  0.13
+Neigh   | 4.5325     | 4.5325     | 4.5325     |   0.0 | 27.10
+Comm    | 0.62777    | 0.62777    | 0.62777    |   0.0 |  3.75
+Output  | 0.006916   | 0.006916   | 0.006916   |   0.0 |  0.04
+Modify  | 2.218      | 2.218      | 2.218      |   0.0 | 13.26
+Other   |            | 0.07002    |            |       |  0.42
+
+Nlocal:        550.000 ave         550 max         550 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:        2344.00 ave        2344 max        2344 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:        36607.0 ave       36607 max       36607 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 36607
+Ave neighs/atom = 66.558182
+Ave special neighs/atom = 0.36363636
+Neighbor list builds = 847
+Dangerous builds = 0
+Total wall time: 0:00:16
diff --git a/examples/deposit/log.10Mar21.deposit.molecule.rigid-nve-small.g++.4 b/examples/deposit/log.10Mar21.deposit.molecule.rigid-nve-small.g++.4
new file mode 100644
index 0000000000..e9158cd7ec
--- /dev/null
+++ b/examples/deposit/log.10Mar21.deposit.molecule.rigid-nve-small.g++.4
@@ -0,0 +1,218 @@
+LAMMPS (10 Mar 2021)
+  using 1 OpenMP thread(s) per MPI task
+# sample surface deposition script for molecules
+
+units		lj
+atom_style      bond
+boundary        p p f
+
+lattice		fcc 1.0
+Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011
+region          box block 0 5 0 5 0 10
+create_box      3 box bond/types 1 extra/bond/per/atom 1
+Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (7.9370053 7.9370053 15.874011)
+  1 by 1 by 4 MPI processor grid
+
+region		substrate block INF INF INF INF INF 3
+create_atoms	1 region substrate
+Created 350 atoms
+  create_atoms CPU = 0.002 seconds
+
+pair_style	lj/cut 2.5
+pair_coeff	* * 1.0 1.0
+pair_coeff	1 2 1.0 1.0 5.0
+mass		* 1.0
+
+bond_style	harmonic
+bond_coeff      1 5.0 1.0
+
+neigh_modify	delay 0
+
+molecule        dimer molecule.dimer
+Read molecule template dimer:
+  1 molecules
+  2 atoms with max type 3
+  1 bonds with max type 1
+  0 angles with max type 0
+  0 dihedrals with max type 0
+  0 impropers with max type 0
+region          slab block 0 5 0 5 8 9
+
+group		addatoms empty
+0 atoms in group addatoms
+region          mobile block 0 5 0 5 2 INF
+group		mobile region mobile
+150 atoms in group mobile
+
+compute	add addatoms temp
+compute_modify	add dynamic/dof yes extra/dof 0
+
+fix		1 addatoms rigid/nve/small molecule mol dimer
+  create bodies CPU = 0.000 seconds
+  0 rigid bodies with 0 atoms
+  1.0000000 = max distance from body owner to body atom
+fix		2 mobile langevin 0.1 0.1 0.1 587283
+fix		3 mobile nve
+
+fix		4 addatoms deposit 100 0 100 12345 region slab near 1.0                 mol dimer vz -1.0 -1.0 rigid 1
+fix		5 addatoms wall/reflect zhi EDGE
+
+thermo_style	custom step atoms temp epair etotal press
+thermo          100
+thermo_modify	temp add lost/bond ignore lost warn
+WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:468)
+
+#dump		1 all atom 50 dump.deposit.atom
+
+#dump		2 all image 50 image.*.jpg type type #		axes yes 0.8 0.02 view 80 -30
+#dump_modify	2 pad 5
+
+#dump		3 all movie 50 tmp.mpg type type #		axes yes 0.8 0.02 view 80 -30
+#dump_modify	3 pad 5
+
+run             10000
+WARNING: Should not allow rigid bodies to bounce off relecting walls (src/fix_wall_reflect.cpp:182)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 5.3
+  ghost atom cutoff = 5.3
+  binsize = 2.65, bins = 3 3 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 5.255 | 5.852 | 6.302 Mbytes
+Step Atoms Temp E_pair TotEng Press 
+       0      350            0   -6.9215833   -6.9215833   -1.0052629 
+     100      352    1.0079368   -6.8946578   -6.8874992  -0.73775337 
+     200      354    1.0081552   -6.8645575    -6.850318  -0.69629729 
+     300      356    1.0085803    -6.821677   -6.8004288  -0.69532657 
+     400      358    1.0099188   -6.7837923   -6.7555822  -0.68879568 
+     500      360    1.0140221   -6.7446709   -6.7094618  -0.72991641 
+     600      362     1.026146   -6.7129201   -6.6704003  -0.67063836 
+     700      364    1.0683193   -6.6776523   -6.6262908  -0.65572472 
+     800      366    1.0958894   -6.6402029   -6.5803182  -0.66307282 
+     900      368    1.1231769   -6.6050912   -6.5364187  -0.64076928 
+    1000      370    1.1976289   -6.5942508     -6.51333  -0.69249047 
+    1100      372      1.05061   -6.5772306   -6.4995645   -0.6307289 
+    1200      374   0.93723829   -6.5732962   -6.4981166  -0.64963821 
+    1300      376   0.93899122   -6.5578418    -6.476679  -0.65096688 
+    1400      378   0.87050694    -6.546852   -6.4662495  -0.67613401 
+    1500      380   0.84462904   -6.5400883   -6.4567368  -0.64376986 
+    1600      382   0.92417795   -6.5611292   -6.4643567  -0.62092779 
+    1700      384   0.67296541   -6.5589985   -6.4845167   -0.6779111 
+    1800      386   0.87159158   -6.5655058   -6.4638954   -0.6582786 
+    1900      388   0.67504975   -6.5772537   -6.4946123    -0.665098 
+    2000      390   0.65034978   -6.5717854   -6.4884072  -0.73162072 
+    2100      392   0.63389859   -6.5652907   -6.4803935  -0.64937411 
+    2200      394    0.6265637   -6.5582412   -6.4707767  -0.70819854 
+    2300      396   0.85352983   -6.5750751   -6.4511408  -0.69995918 
+    2400      398   0.69792348   -6.5938659   -6.4886513  -0.63755214 
+    2500      400   0.45320495    -6.595022   -6.5242087  -0.70462183 
+    2600      402   0.46824374   -6.5697613   -6.4940502  -0.75497893 
+    2700      404   0.46605975   -6.5599272   -6.4820583  -0.66778506 
+    2800      406   0.50637604   -6.5700492    -6.482743  -0.63812082 
+    2900      408   0.55335921   -6.5873352   -6.4890054  -0.62891652 
+    3000      410   0.51731142   -6.5890566   -6.4944264  -0.64305355 
+    3100      412   0.59439734   -6.6003127   -6.4885025  -0.67140541 
+    3200      414   0.53413632    -6.595564   -6.4923492  -0.76242248 
+    3300      416   0.49221593   -6.5990831   -6.5014681  -0.71330819 
+    3400      418   0.55006126   -6.6015725   -6.4897179  -0.72044309 
+    3500      420   0.49065348   -6.6329864   -6.5307669  -0.65775397 
+    3600      422   0.41907335   -6.6219753   -6.5325995  -0.75936391 
+    3700      424   0.38720116   -6.6153349   -6.5308629  -0.74166397 
+    3800      426   0.40625994   -6.6150209   -6.5244231   -0.7595111 
+    3900      428   0.40460547   -6.6122642   -6.5200936  -0.70484465 
+    4000      430   0.45014991   -6.6254404   -6.5207544  -0.70069933 
+    4100      432   0.44820466    -6.640222   -6.5338771    -0.805972 
+    4200      434   0.39767521   -6.6450316   -6.5488199  -0.72841414 
+    4300      436    0.4155331   -6.6547917   -6.5523381   -0.6894484 
+    4400      438   0.43034353   -6.6615074   -6.5534303  -0.74026062 
+    4500      440   0.38062977   -6.6541618   -6.5568417  -0.85911194 
+    4600      442   0.39357419   -6.6522517   -6.5498512  -0.66232114 
+    4700      444   0.40296801   -6.6647029   -6.5580616  -0.67307577 
+    4800      446   0.38194993   -6.6510248    -6.548258  -0.77887746 
+    4900      448   0.40739835   -6.6601751   -6.5487771  -0.84146416 
+    5000      450   0.38392807   -6.6560665   -6.5494198  -0.77343399 
+    5100      452   0.35209286   -6.6481476   -6.5488294  -0.68065755 
+    5200      454   0.41355143   -6.6615988    -6.543181  -0.81611092 
+    5300      456   0.42200484   -6.6627494   -6.5401273   -0.7774134 
+    5400      458   0.37764326    -6.661431    -6.550117  -0.72187808 
+    5500      460   0.41857405   -6.6674232    -6.542306  -0.74929745 
+    5600      462   0.41682611   -6.6710961   -6.5447852   -0.7557454 
+    5700      464   0.44396148   -6.6924346   -6.5560887  -0.78018312 
+    5800      466   0.37058077   -6.6865013   -6.5711919  -0.74146125 
+    5900      468     0.346812    -6.681215     -6.57191  -0.81184233 
+    6000      470   0.34919462   -6.6827931    -6.571348  -0.87330821 
+    6100      472   0.39360936   -6.6933359   -6.5661634  -0.79237598 
+    6200      474   0.33270778   -6.6847095   -6.5759127  -0.77978526 
+    6300      476   0.35973804   -6.6951254   -6.5760944  -0.80340174 
+    6400      478   0.38124318   -6.7045984   -6.5769857  -0.81628407 
+    6500      480   0.41188302   -6.7133356    -6.573896   -0.7940289 
+    6600      482   0.36998039   -6.7079555   -6.5813025  -0.75055442 
+    6700      484   0.37615026    -6.722917    -6.592741  -0.76534055 
+    6800      486    0.3466597   -6.7188712   -6.5976116  -0.77986211 
+    6900      488   0.32902492   -6.7247054   -6.6084005  -0.75702458 
+    7000      490   0.31856427   -6.7167709   -6.6029979  -0.76014555 
+    7100      492   0.30233891   -6.7144406   -6.6053651  -0.96246708 
+    7200      494   0.32557309   -6.7315347   -6.6129049   -0.8122153 
+    7300      496   0.29919611   -6.7186327   -6.6085455  -0.71917931 
+    7400      498   0.29778169   -6.7259455   -6.6153238  -0.88199391 
+    7500      500   0.35535305   -6.7419073   -6.6086499  -0.90344083 
+    7600      502   0.31979187   -6.7326802   -6.6116434  -0.78324572 
+    7700      504   0.30821359     -6.72895   -6.6112295  -0.81363335 
+    7800      506   0.31374993   -6.7255461   -6.6046346  -0.89904197 
+    7900      508   0.29072338   -6.7177355   -6.6047082  -0.81423073 
+    8000      510   0.30557494   -6.7208283    -6.600995  -0.85853575 
+    8100      512   0.30521237    -6.726874   -6.6061601  -0.75361257 
+    8200      514   0.29622226   -6.7152225   -6.5970794  -0.85766132 
+    8300      516   0.28337698   -6.7023552   -6.5884003   -0.8985415 
+    8400      518   0.32860902   -6.7211074   -6.5878875  -0.89758921 
+    8500      520   0.35483743   -6.7406183   -6.5956126  -0.77602077 
+    8600      522   0.32928486   -6.7326607   -6.5970358  -0.75070137 
+    8700      524   0.36008106   -6.7474714   -6.5980103  -0.87093836 
+    8800      526   0.36082301    -6.743579   -6.5926644  -0.90132107 
+    8900      528   0.35010285   -6.7501553   -6.6026214  -0.85238959 
+    9000      530   0.31513985   -6.7411795   -6.6073937  -0.75884529 
+    9100      532   0.30895083   -6.7421063   -6.6099891  -0.74482692 
+    9200      534   0.33631849    -6.751265   -6.6064087  -0.95632911 
+    9300      536   0.33306096    -6.759187   -6.6147156  -0.76275935 
+    9400      538   0.34582537   -6.7706766    -6.619619  -0.72251598 
+    9500      540   0.32003146    -6.772057   -6.6313024  -0.88195851 
+    9600      542   0.32439637   -6.7743569   -6.6307127  -0.90233104 
+    9700      544   0.33988235   -6.7763721    -6.624862  -0.85185581 
+    9800      546   0.32877587   -6.7744977     -6.62697   -0.8550905 
+    9900      548   0.29570051   -6.7623752   -6.6288243   -1.0371157 
+   10000      550   0.33675914   -6.7757315   -6.6226591   -1.0082157 
+Loop time of 16.2553 on 4 procs for 10000 steps with 550 atoms
+
+Performance: 265759.101 tau/day, 615.183 timesteps/s
+97.0% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.0034051  | 2.6646     | 8.0317     | 200.7 | 16.39
+Bond    | 0.0022626  | 0.0072971  | 0.019437   |   8.3 |  0.04
+Neigh   | 0.018657   | 1.218      | 3.7621     | 137.5 |  7.49
+Comm    | 1.1497     | 6.7957     | 12.192     | 164.2 | 41.81
+Output  | 0.010692   | 0.01431    | 0.019901   |   3.2 |  0.09
+Modify  | 3.1502     | 5.3779     | 11.342     | 149.0 | 33.08
+Other   |            | 0.1775     |            |       |  1.09
+
+Nlocal:        137.500 ave         299 max           2 min
+Histogram: 2 0 0 0 0 0 0 1 0 1
+Nghost:        1903.75 ave        2686 max         529 min
+Histogram: 1 0 0 0 0 0 1 0 0 2
+Neighs:        9209.75 ave       23206 max           0 min
+Histogram: 2 0 0 0 0 1 0 0 0 1
+
+Total # of neighbors = 36839
+Ave neighs/atom = 66.980000
+Ave special neighs/atom = 0.36363636
+Neighbor list builds = 829
+Dangerous builds = 0
+Total wall time: 0:00:16
diff --git a/examples/deposit/log.10Mar21.deposit.molecule.rigid-nvt-small.g++.1 b/examples/deposit/log.10Mar21.deposit.molecule.rigid-nvt-small.g++.1
new file mode 100644
index 0000000000..5abc557d8b
--- /dev/null
+++ b/examples/deposit/log.10Mar21.deposit.molecule.rigid-nvt-small.g++.1
@@ -0,0 +1,218 @@
+LAMMPS (10 Mar 2021)
+  using 1 OpenMP thread(s) per MPI task
+# sample surface deposition script for molecules
+
+units		lj
+atom_style      bond
+boundary        p p f
+
+lattice		fcc 1.0
+Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011
+region          box block 0 5 0 5 0 10
+create_box      3 box bond/types 1 extra/bond/per/atom 1
+Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (7.9370053 7.9370053 15.874011)
+  1 by 1 by 1 MPI processor grid
+
+region		substrate block INF INF INF INF INF 3
+create_atoms	1 region substrate
+Created 350 atoms
+  create_atoms CPU = 0.001 seconds
+
+pair_style	lj/cut 2.5
+pair_coeff	* * 1.0 1.0
+pair_coeff	1 2 1.0 1.0 5.0
+mass		* 1.0
+
+bond_style	harmonic
+bond_coeff      1 5.0 1.0
+
+neigh_modify	delay 0
+
+molecule        dimer molecule.dimer
+Read molecule template dimer:
+  1 molecules
+  2 atoms with max type 3
+  1 bonds with max type 1
+  0 angles with max type 0
+  0 dihedrals with max type 0
+  0 impropers with max type 0
+region          slab block 0 5 0 5 8 9
+
+group		addatoms empty
+0 atoms in group addatoms
+region          mobile block 0 5 0 5 2 INF
+group		mobile region mobile
+150 atoms in group mobile
+
+compute	add addatoms temp
+compute_modify	add dynamic/dof yes extra/dof 0
+
+fix		1 addatoms rigid/nvt/small molecule temp 0.1 0.1 0.1 mol dimer
+  create bodies CPU = 0.000 seconds
+  0 rigid bodies with 0 atoms
+  1.0000000 = max distance from body owner to body atom
+fix		2 mobile langevin 0.1 0.1 0.1 587283
+fix		3 mobile nve
+
+fix		4 addatoms deposit 100 0 100 12345 region slab near 1.0                 mol dimer vz -1.0 -1.0 rigid 1
+fix		5 addatoms wall/reflect zhi EDGE
+
+thermo_style	custom step atoms temp epair etotal press
+thermo          100
+thermo_modify	temp add lost/bond ignore lost warn
+WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:468)
+
+#dump		1 all atom 50 dump.deposit.atom
+
+#dump		2 all image 50 image.*.jpg type type #		axes yes 0.8 0.02 view 80 -30
+#dump_modify	2 pad 5
+
+#dump		3 all movie 50 tmp.mpg type type #		axes yes 0.8 0.02 view 80 -30
+#dump_modify	3 pad 5
+
+run             10000
+WARNING: Should not allow rigid bodies to bounce off relecting walls (src/fix_wall_reflect.cpp:182)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 5.3
+  ghost atom cutoff = 5.3
+  binsize = 2.65, bins = 3 3 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 5.929 | 5.929 | 5.929 Mbytes
+Step Atoms Temp E_pair TotEng Press 
+       0      350            0   -6.9215833   -6.9215833   -1.0052629 
+     100      352    1.0079368   -6.8875167   -6.8803581  -0.73353914 
+     200      354    1.0081552   -6.8594643   -6.8452248  -0.70421276 
+     300      356    1.0085803   -6.8171524   -6.7959042   -0.6917826 
+     400      358    1.0099188   -6.7852701   -6.7570601  -0.70371699 
+     500      360    1.0140221   -6.7493429   -6.7141338  -0.68415307 
+     600      362     1.026148   -6.7105231   -6.6680032  -0.68314418 
+     700      364    1.0683344   -6.6725162    -6.621154  -0.65747369 
+     800      366    1.0958953   -6.6412275   -6.5813425  -0.68789615 
+     900      368    1.1250034   -6.6101882    -6.541404  -0.66674346 
+    1000      370    1.2326365   -6.5993719   -6.5160856  -0.69688655 
+    1100      372    1.1397444   -6.5912865   -6.5070312   -0.6333041 
+    1200      374    1.0514447   -6.5905753   -6.5062348  -0.71020272 
+    1300      376    1.0033284   -6.5747792   -6.4880554  -0.65459641 
+    1400      378   0.82996548   -6.5681806   -6.4913319  -0.60438595 
+    1500      380   0.90239071   -6.5752982   -6.4862465  -0.66528503 
+    1600      382   0.86403681   -6.5692212   -6.4787461  -0.65027922 
+    1700      384   0.64748046   -6.5644242   -6.4927629  -0.63046709 
+    1800      386   0.74288742   -6.5515741   -6.4649681  -0.67770665 
+    1900      388   0.72584537   -6.5565195   -6.4676596  -0.66175025 
+    2000      390   0.73351281   -6.5631154   -6.4690753  -0.64686647 
+    2100      392   0.76490681   -6.5573734   -6.4549305  -0.68861526 
+    2200      394   0.65926638   -6.5511574   -6.4591279  -0.71726284 
+    2300      396   0.70267414   -6.5728555   -6.4708258  -0.64360436 
+    2400      398   0.60523691   -6.5845973   -6.4933555  -0.63956839 
+    2500      400    0.5103586   -6.5812006   -6.5014571  -0.68698448 
+    2600      402   0.52401744   -6.6003358   -6.5156066  -0.68987222 
+    2700      404   0.46421291   -6.5662747   -6.4887143  -0.72872856 
+    2800      406   0.48254258   -6.5724266   -6.4892296  -0.75447872 
+    2900      408   0.53073083   -6.5809842   -6.4866754  -0.67592283 
+    3000      410   0.55314547   -6.5922077   -6.4910226  -0.74646953 
+    3100      412   0.47150308   -6.5907273   -6.5020344  -0.64994935 
+    3200      414   0.43047803   -6.5836315   -6.5004473  -0.79764713 
+    3300      416   0.46289353   -6.5739439   -6.4821441  -0.76441674 
+    3400      418   0.59724106   -6.5980575   -6.4766089  -0.73735626 
+    3500      420   0.43571285   -6.5955972   -6.5048237  -0.64145941 
+    3600      422   0.42461639   -6.6060271   -6.5154691  -0.70124484 
+    3700      424   0.44323254   -6.6059723   -6.5092766  -0.74498147 
+    3800      426    0.4037907    -6.592043   -6.5019958  -0.72171799 
+    3900      428   0.41668443   -6.5975302   -6.5026079  -0.68327878 
+    4000      430   0.44895183   -6.5958671   -6.4914597  -0.73939433 
+    4100      432   0.39798052   -6.5952115   -6.5007833  -0.74871822 
+    4200      434   0.45156734   -6.6237274   -6.5144772  -0.75111778 
+    4300      436   0.48297356   -6.6395283   -6.5204465  -0.76105913 
+    4400      438   0.43595234   -6.6347133   -6.5252276  -0.72858275 
+    4500      440   0.44683726   -6.6385398   -6.5242916  -0.74280051 
+    4600      442   0.47875512   -6.6419903   -6.5174274  -0.75579572 
+    4700      444   0.43972605   -6.6406078   -6.5242388  -0.72196509 
+    4800      446   0.43572615   -6.6495404   -6.5323047   -0.7135049 
+    4900      448   0.38063437   -6.6432385   -6.5391588  -0.77087429 
+    5000      450    0.4239223   -6.6617795   -6.5440233    -0.784531 
+    5100      452   0.37201988   -6.6581813   -6.5532421  -0.74611403 
+    5200      454   0.41765777   -6.6661321   -6.5465385  -0.75422239 
+    5300      456   0.38015287   -6.6606624   -6.5502013  -0.78866702 
+    5400      458   0.40549607   -6.6807118   -6.5611878  -0.78932883 
+    5500      460   0.34444407   -6.6720564   -6.5690976  -0.77859171 
+    5600      462   0.36572308   -6.6730078   -6.5621827  -0.85672419 
+    5700      464   0.40055073   -6.6976989    -6.574685  -0.74251563 
+    5800      466   0.36037213   -6.7022014   -6.5900685  -0.66239625 
+    5900      468   0.32810921   -6.6952135    -6.591803  -0.83981757 
+    6000      470   0.35110886   -6.6986862   -6.5866302  -0.82474047 
+    6100      472   0.29965884   -6.6839503   -6.5871326   -0.7864913 
+    6200      474   0.32402637   -6.6902745   -6.5843165  -0.74531083 
+    6300      476   0.35042653   -6.6990084   -6.5830585  -0.74839967 
+    6400      478   0.32695511   -6.6909459   -6.5815048  -0.76549489 
+    6500      480   0.35209088   -6.6902987   -6.5711013  -0.71281516 
+    6600      482     0.354106   -6.6890268    -6.567808  -0.81897158 
+    6700      484    0.3504816    -6.681739   -6.5604463    -0.811609 
+    6800      486   0.37396733   -6.7018369   -6.5710253  -0.80383296 
+    6900      488   0.36435774   -6.7010114   -6.5722169  -0.72063651 
+    7000      490   0.35631012   -6.7089806    -6.581727  -0.74152078 
+    7100      492   0.37646659    -6.719154   -6.5833352  -0.77739001 
+    7200      494   0.36546269   -6.7223269   -6.5891623   -0.8288767 
+    7300      496   0.37688206   -6.7457243    -6.607053  -0.80062121 
+    7400      498   0.30331409   -6.7284953   -6.6158184  -0.79894584 
+    7500      500   0.30382936   -6.7333804   -6.6194444  -0.86924602 
+    7600      502   0.30163143   -6.7294737   -6.6153104   -0.7689497 
+    7700      504   0.30281215   -6.7233976   -6.6077402   -0.8557548 
+    7800      506   0.33378009   -6.7244958   -6.5958651  -0.82584084 
+    7900      508   0.31843128   -6.7250998   -6.6013002  -0.82424684 
+    8000      510   0.35912946   -6.7399052   -6.5990701  -0.81879575 
+    8100      512   0.31405017    -6.733487   -6.6092777  -0.72940457 
+    8200      514      0.30475   -6.7271485   -6.6056043  -0.87958287 
+    8300      516   0.30717434   -6.7277574   -6.6042329  -0.81700937 
+    8400      518   0.33032462   -6.7382165   -6.6043011  -0.75436496 
+    8500      520   0.32218568   -6.7351971   -6.6035347  -0.77661738 
+    8600      522   0.30922651   -6.7275431   -6.6001797  -0.85334327 
+    8700      524   0.30728021   -6.7237477   -6.5962029  -0.94977016 
+    8800      526   0.31061903   -6.7181672   -6.5882505  -0.86132456 
+    8900      528   0.33543344    -6.728929   -6.5875768  -0.87545919 
+    9000      530   0.31887735   -6.7265066   -6.5911341  -0.76892061 
+    9100      532   0.31888326   -6.7216274   -6.5852629  -0.83190298 
+    9200      534   0.33310892   -6.7111349    -6.567661  -0.94282671 
+    9300      536   0.34737171    -6.722515   -6.5718361  -0.95235602 
+    9400      538   0.32752858   -6.7246204   -6.5815549  -0.86227131 
+    9500      540   0.30665764   -6.7225391   -6.5876665  -0.87144326 
+    9600      542   0.32747382   -6.7149245   -6.5699176  -0.86863105 
+    9700      544   0.32463079   -6.7205757   -6.5758643  -0.85393932 
+    9800      546   0.31517825   -6.7178961   -6.5764699  -0.81017759 
+    9900      548   0.33649933   -6.7380644   -6.5860871  -0.80769312 
+   10000      550   0.37394555   -6.7612874   -6.5913121  -0.82102213 
+Loop time of 16.6615 on 1 procs for 10000 steps with 550 atoms
+
+Performance: 259279.806 tau/day, 600.185 timesteps/s
+99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 9.2639     | 9.2639     | 9.2639     |   0.0 | 55.60
+Bond    | 0.021559   | 0.021559   | 0.021559   |   0.0 |  0.13
+Neigh   | 4.544      | 4.544      | 4.544      |   0.0 | 27.27
+Comm    | 0.62792    | 0.62792    | 0.62792    |   0.0 |  3.77
+Output  | 0.0069666  | 0.0069666  | 0.0069666  |   0.0 |  0.04
+Modify  | 2.1282     | 2.1282     | 2.1282     |   0.0 | 12.77
+Other   |            | 0.06897    |            |       |  0.41
+
+Nlocal:        550.000 ave         550 max         550 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:        2344.00 ave        2344 max        2344 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:        36607.0 ave       36607 max       36607 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 36607
+Ave neighs/atom = 66.558182
+Ave special neighs/atom = 0.36363636
+Neighbor list builds = 847
+Dangerous builds = 0
+Total wall time: 0:00:16
diff --git a/examples/deposit/log.10Mar21.deposit.molecule.rigid-nvt-small.g++.4 b/examples/deposit/log.10Mar21.deposit.molecule.rigid-nvt-small.g++.4
new file mode 100644
index 0000000000..7239fc9bb9
--- /dev/null
+++ b/examples/deposit/log.10Mar21.deposit.molecule.rigid-nvt-small.g++.4
@@ -0,0 +1,218 @@
+LAMMPS (10 Mar 2021)
+  using 1 OpenMP thread(s) per MPI task
+# sample surface deposition script for molecules
+
+units		lj
+atom_style      bond
+boundary        p p f
+
+lattice		fcc 1.0
+Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011
+region          box block 0 5 0 5 0 10
+create_box      3 box bond/types 1 extra/bond/per/atom 1
+Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (7.9370053 7.9370053 15.874011)
+  1 by 1 by 4 MPI processor grid
+
+region		substrate block INF INF INF INF INF 3
+create_atoms	1 region substrate
+Created 350 atoms
+  create_atoms CPU = 0.002 seconds
+
+pair_style	lj/cut 2.5
+pair_coeff	* * 1.0 1.0
+pair_coeff	1 2 1.0 1.0 5.0
+mass		* 1.0
+
+bond_style	harmonic
+bond_coeff      1 5.0 1.0
+
+neigh_modify	delay 0
+
+molecule        dimer molecule.dimer
+Read molecule template dimer:
+  1 molecules
+  2 atoms with max type 3
+  1 bonds with max type 1
+  0 angles with max type 0
+  0 dihedrals with max type 0
+  0 impropers with max type 0
+region          slab block 0 5 0 5 8 9
+
+group		addatoms empty
+0 atoms in group addatoms
+region          mobile block 0 5 0 5 2 INF
+group		mobile region mobile
+150 atoms in group mobile
+
+compute	add addatoms temp
+compute_modify	add dynamic/dof yes extra/dof 0
+
+fix		1 addatoms rigid/nvt/small molecule temp 0.1 0.1 0.1 mol dimer
+  create bodies CPU = 0.000 seconds
+  0 rigid bodies with 0 atoms
+  1.0000000 = max distance from body owner to body atom
+fix		2 mobile langevin 0.1 0.1 0.1 587283
+fix		3 mobile nve
+
+fix		4 addatoms deposit 100 0 100 12345 region slab near 1.0                 mol dimer vz -1.0 -1.0 rigid 1
+fix		5 addatoms wall/reflect zhi EDGE
+
+thermo_style	custom step atoms temp epair etotal press
+thermo          100
+thermo_modify	temp add lost/bond ignore lost warn
+WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:468)
+
+#dump		1 all atom 50 dump.deposit.atom
+
+#dump		2 all image 50 image.*.jpg type type #		axes yes 0.8 0.02 view 80 -30
+#dump_modify	2 pad 5
+
+#dump		3 all movie 50 tmp.mpg type type #		axes yes 0.8 0.02 view 80 -30
+#dump_modify	3 pad 5
+
+run             10000
+WARNING: Should not allow rigid bodies to bounce off relecting walls (src/fix_wall_reflect.cpp:182)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 5.3
+  ghost atom cutoff = 5.3
+  binsize = 2.65, bins = 3 3 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 5.255 | 5.852 | 6.302 Mbytes
+Step Atoms Temp E_pair TotEng Press 
+       0      350            0   -6.9215833   -6.9215833   -1.0052629 
+     100      352    1.0079368   -6.8946578   -6.8874992  -0.73775337 
+     200      354    1.0081552   -6.8645575    -6.850318  -0.69629729 
+     300      356    1.0085803    -6.821677   -6.8004288  -0.69532657 
+     400      358    1.0099188   -6.7837923   -6.7555822  -0.68879568 
+     500      360    1.0140221   -6.7446709   -6.7094618  -0.72991641 
+     600      362     1.026146   -6.7129201   -6.6704003  -0.67063836 
+     700      364    1.0683193   -6.6776523   -6.6262908  -0.65572472 
+     800      366    1.0958894   -6.6402029   -6.5803182  -0.66307282 
+     900      368    1.1231769   -6.6050912   -6.5364187  -0.64076928 
+    1000      370    1.1976289   -6.5942508     -6.51333  -0.69249047 
+    1100      372      1.05061   -6.5772306   -6.4995645   -0.6307289 
+    1200      374   0.93723829   -6.5732962   -6.4981166  -0.64963821 
+    1300      376   0.93899122   -6.5578418    -6.476679  -0.65096688 
+    1400      378   0.87050694    -6.546852   -6.4662495  -0.67613401 
+    1500      380   0.84462904   -6.5400883   -6.4567368  -0.64376986 
+    1600      382   0.92417795   -6.5611292   -6.4643567  -0.62092779 
+    1700      384   0.67296541   -6.5589985   -6.4845167   -0.6779111 
+    1800      386   0.87159158   -6.5655058   -6.4638954   -0.6582786 
+    1900      388   0.67504975   -6.5772537   -6.4946123    -0.665098 
+    2000      390   0.65034978   -6.5717854   -6.4884072  -0.73162072 
+    2100      392   0.63389859   -6.5652907   -6.4803935  -0.64937411 
+    2200      394    0.6265637   -6.5582412   -6.4707767  -0.70819854 
+    2300      396   0.85352983   -6.5750751   -6.4511408  -0.69995918 
+    2400      398   0.69792348   -6.5938659   -6.4886513  -0.63755214 
+    2500      400   0.45320495    -6.595022   -6.5242087  -0.70462183 
+    2600      402   0.46824374   -6.5697613   -6.4940502  -0.75497893 
+    2700      404   0.46605975   -6.5599272   -6.4820583  -0.66778506 
+    2800      406   0.50637604   -6.5700492    -6.482743  -0.63812082 
+    2900      408   0.55335921   -6.5873352   -6.4890054  -0.62891652 
+    3000      410   0.51731142   -6.5890566   -6.4944264  -0.64305355 
+    3100      412   0.59439734   -6.6003127   -6.4885025  -0.67140541 
+    3200      414   0.53413632    -6.595564   -6.4923492  -0.76242248 
+    3300      416   0.49221593   -6.5990831   -6.5014681  -0.71330819 
+    3400      418   0.55006126   -6.6015725   -6.4897179  -0.72044309 
+    3500      420   0.49065348   -6.6329864   -6.5307669  -0.65775397 
+    3600      422   0.41907335   -6.6219753   -6.5325995  -0.75936391 
+    3700      424   0.38720116   -6.6153349   -6.5308629  -0.74166397 
+    3800      426   0.40625994   -6.6150209   -6.5244231   -0.7595111 
+    3900      428   0.40460547   -6.6122642   -6.5200936  -0.70484465 
+    4000      430   0.45014991   -6.6254404   -6.5207544  -0.70069933 
+    4100      432   0.44820466    -6.640222   -6.5338771    -0.805972 
+    4200      434   0.39767521   -6.6450316   -6.5488199  -0.72841414 
+    4300      436    0.4155331   -6.6547917   -6.5523381   -0.6894484 
+    4400      438   0.43034353   -6.6615074   -6.5534303  -0.74026062 
+    4500      440   0.38062977   -6.6541618   -6.5568417  -0.85911194 
+    4600      442   0.39357419   -6.6522517   -6.5498512  -0.66232114 
+    4700      444   0.40296801   -6.6647029   -6.5580616  -0.67307577 
+    4800      446   0.38194993   -6.6510248    -6.548258  -0.77887746 
+    4900      448   0.40739835   -6.6601751   -6.5487771  -0.84146416 
+    5000      450   0.38392807   -6.6560665   -6.5494198  -0.77343399 
+    5100      452   0.35209286   -6.6481476   -6.5488294  -0.68065755 
+    5200      454   0.41355143   -6.6615988    -6.543181  -0.81611092 
+    5300      456   0.42200484   -6.6627494   -6.5401273   -0.7774134 
+    5400      458   0.37764326    -6.661431    -6.550117  -0.72187808 
+    5500      460   0.41857405   -6.6674232    -6.542306  -0.74929745 
+    5600      462   0.41682611   -6.6710961   -6.5447852   -0.7557454 
+    5700      464   0.44396148   -6.6924346   -6.5560887  -0.78018312 
+    5800      466   0.37058077   -6.6865013   -6.5711919  -0.74146125 
+    5900      468     0.346812    -6.681215     -6.57191  -0.81184233 
+    6000      470   0.34919462   -6.6827931    -6.571348  -0.87330821 
+    6100      472   0.39360936   -6.6933359   -6.5661634  -0.79237598 
+    6200      474   0.33270778   -6.6847095   -6.5759127  -0.77978526 
+    6300      476   0.35973804   -6.6951254   -6.5760944  -0.80340174 
+    6400      478   0.38124318   -6.7045984   -6.5769857  -0.81628407 
+    6500      480   0.41188302   -6.7133356    -6.573896   -0.7940289 
+    6600      482   0.36998039   -6.7079555   -6.5813025  -0.75055442 
+    6700      484   0.37615026    -6.722917    -6.592741  -0.76534055 
+    6800      486    0.3466597   -6.7188712   -6.5976116  -0.77986211 
+    6900      488   0.32902492   -6.7247054   -6.6084005  -0.75702458 
+    7000      490   0.31856427   -6.7167709   -6.6029979  -0.76014555 
+    7100      492   0.30233891   -6.7144406   -6.6053651  -0.96246708 
+    7200      494   0.32557309   -6.7315347   -6.6129049   -0.8122153 
+    7300      496   0.29919611   -6.7186327   -6.6085455  -0.71917931 
+    7400      498   0.29778169   -6.7259455   -6.6153238  -0.88199391 
+    7500      500   0.35535305   -6.7419073   -6.6086499  -0.90344083 
+    7600      502   0.31979187   -6.7326802   -6.6116434  -0.78324572 
+    7700      504   0.30821359     -6.72895   -6.6112295  -0.81363335 
+    7800      506   0.31374993   -6.7255461   -6.6046346  -0.89904197 
+    7900      508   0.29072338   -6.7177355   -6.6047082  -0.81423073 
+    8000      510   0.30557494   -6.7208283    -6.600995  -0.85853575 
+    8100      512   0.30521237    -6.726874   -6.6061601  -0.75361257 
+    8200      514   0.29622226   -6.7152225   -6.5970794  -0.85766132 
+    8300      516   0.28337698   -6.7023552   -6.5884003   -0.8985415 
+    8400      518   0.32860902   -6.7211074   -6.5878875  -0.89758921 
+    8500      520   0.35483743   -6.7406183   -6.5956126  -0.77602077 
+    8600      522   0.32928486   -6.7326607   -6.5970358  -0.75070137 
+    8700      524   0.36008106   -6.7474714   -6.5980103  -0.87093836 
+    8800      526   0.36082301    -6.743579   -6.5926644  -0.90132107 
+    8900      528   0.35010285   -6.7501553   -6.6026214  -0.85238959 
+    9000      530   0.31513985   -6.7411795   -6.6073937  -0.75884529 
+    9100      532   0.30895083   -6.7421063   -6.6099891  -0.74482692 
+    9200      534   0.33631849    -6.751265   -6.6064087  -0.95632911 
+    9300      536   0.33306096    -6.759187   -6.6147156  -0.76275935 
+    9400      538   0.34582537   -6.7706766    -6.619619  -0.72251598 
+    9500      540   0.32003146    -6.772057   -6.6313024  -0.88195851 
+    9600      542   0.32439637   -6.7743569   -6.6307127  -0.90233104 
+    9700      544   0.33988235   -6.7763721    -6.624862  -0.85185581 
+    9800      546   0.32877587   -6.7744977     -6.62697   -0.8550905 
+    9900      548   0.29570051   -6.7623752   -6.6288243   -1.0371157 
+   10000      550   0.33675914   -6.7757315   -6.6226591   -1.0082157 
+Loop time of 16.1559 on 4 procs for 10000 steps with 550 atoms
+
+Performance: 267395.139 tau/day, 618.970 timesteps/s
+96.1% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.0035574  | 2.5467     | 7.5373     | 192.6 | 15.76
+Bond    | 0.0022929  | 0.0073138  | 0.019471   |   8.3 |  0.05
+Neigh   | 0.018645   | 1.2357     | 3.8167     | 138.4 |  7.65
+Comm    | 1.1946     | 6.6335     | 11.87      | 158.8 | 41.06
+Output  | 0.010714   | 0.014391   | 0.020006   |   3.2 |  0.09
+Modify  | 3.4474     | 5.6081     | 11.47      | 143.2 | 34.71
+Other   |            | 0.1102     |            |       |  0.68
+
+Nlocal:        137.500 ave         299 max           2 min
+Histogram: 2 0 0 0 0 0 0 1 0 1
+Nghost:        1903.75 ave        2686 max         529 min
+Histogram: 1 0 0 0 0 0 1 0 0 2
+Neighs:        9209.75 ave       23206 max           0 min
+Histogram: 2 0 0 0 0 1 0 0 0 1
+
+Total # of neighbors = 36839
+Ave neighs/atom = 66.980000
+Ave special neighs/atom = 0.36363636
+Neighbor list builds = 829
+Dangerous builds = 0
+Total wall time: 0:00:16
diff --git a/examples/deposit/log.10Mar21.deposit.molecule.rigid-small.g++.1 b/examples/deposit/log.10Mar21.deposit.molecule.rigid-small.g++.1
new file mode 100644
index 0000000000..0f5a1afcfa
--- /dev/null
+++ b/examples/deposit/log.10Mar21.deposit.molecule.rigid-small.g++.1
@@ -0,0 +1,218 @@
+LAMMPS (10 Mar 2021)
+  using 1 OpenMP thread(s) per MPI task
+# sample surface deposition script for molecules
+
+units		lj
+atom_style      bond
+boundary        p p f
+
+lattice		fcc 1.0
+Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011
+region          box block 0 5 0 5 0 10
+create_box      3 box bond/types 1 extra/bond/per/atom 1
+Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (7.9370053 7.9370053 15.874011)
+  1 by 1 by 1 MPI processor grid
+
+region		substrate block INF INF INF INF INF 3
+create_atoms	1 region substrate
+Created 350 atoms
+  create_atoms CPU = 0.001 seconds
+
+pair_style	lj/cut 2.5
+pair_coeff	* * 1.0 1.0
+pair_coeff	1 2 1.0 1.0 5.0
+mass		* 1.0
+
+bond_style	harmonic
+bond_coeff      1 5.0 1.0
+
+neigh_modify	delay 0
+
+molecule        dimer molecule.dimer
+Read molecule template dimer:
+  1 molecules
+  2 atoms with max type 3
+  1 bonds with max type 1
+  0 angles with max type 0
+  0 dihedrals with max type 0
+  0 impropers with max type 0
+region          slab block 0 5 0 5 8 9
+
+group		addatoms empty
+0 atoms in group addatoms
+region          mobile block 0 5 0 5 2 INF
+group		mobile region mobile
+150 atoms in group mobile
+
+compute	add addatoms temp
+compute_modify	add dynamic/dof yes extra/dof 0
+
+fix		1 addatoms rigid/small molecule mol dimer
+  create bodies CPU = 0.000 seconds
+  0 rigid bodies with 0 atoms
+  1.0000000 = max distance from body owner to body atom
+fix		2 mobile langevin 0.1 0.1 0.1 587283
+fix		3 mobile nve
+
+fix		4 addatoms deposit 100 0 100 12345 region slab near 1.0                 mol dimer vz -1.0 -1.0 rigid 1
+fix		5 addatoms wall/reflect zhi EDGE
+
+thermo_style	custom step atoms temp epair etotal press
+thermo          100
+thermo_modify	temp add lost/bond ignore lost warn
+WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:468)
+
+#dump		1 all atom 50 dump.deposit.atom
+
+#dump		2 all image 50 image.*.jpg type type #		axes yes 0.8 0.02 view 80 -30
+#dump_modify	2 pad 5
+
+#dump		3 all movie 50 tmp.mpg type type #		axes yes 0.8 0.02 view 80 -30
+#dump_modify	3 pad 5
+
+run             10000
+WARNING: Should not allow rigid bodies to bounce off relecting walls (src/fix_wall_reflect.cpp:182)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 5.3
+  ghost atom cutoff = 5.3
+  binsize = 2.65, bins = 3 3 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 5.929 | 5.929 | 5.929 Mbytes
+Step Atoms Temp E_pair TotEng Press 
+       0      350            0   -6.9215833   -6.9215833   -1.0052629 
+     100      352    1.0079368   -6.8875167   -6.8803581  -0.73353914 
+     200      354    1.0081552   -6.8594643   -6.8452248  -0.70421276 
+     300      356    1.0085803   -6.8171524   -6.7959042   -0.6917826 
+     400      358    1.0099188   -6.7852701   -6.7570601  -0.70371699 
+     500      360    1.0140221   -6.7493429   -6.7141338  -0.68415307 
+     600      362     1.026148   -6.7105231   -6.6680032  -0.68314418 
+     700      364    1.0683344   -6.6725162    -6.621154  -0.65747369 
+     800      366    1.0958952   -6.6412275   -6.5813425  -0.68789614 
+     900      368    1.1250033   -6.6101882    -6.541404  -0.66674346 
+    1000      370    1.2326373   -6.5993719   -6.5160856   -0.6968868 
+    1100      372    1.1397426   -6.5912861   -6.5070309  -0.63330356 
+    1200      374    1.0514292   -6.5905747   -6.5062354  -0.71020362 
+    1300      376     1.003296   -6.5747765   -6.4880555  -0.65459732 
+    1400      378   0.82999289   -6.5681797   -6.4913285  -0.60438126 
+    1500      380   0.90239175    -6.575298   -6.4862461  -0.66528725 
+    1600      382   0.86399799   -6.5692206   -6.4787496  -0.65027781 
+    1700      384   0.64747231   -6.5644237   -6.4927634   -0.6304614 
+    1800      386   0.74288971   -6.5515735   -6.4649672  -0.67772325 
+    1900      388    0.7257202   -6.5565091   -6.4676644  -0.66173549 
+    2000      390   0.73381036   -6.5631515   -6.4690733  -0.64685916 
+    2100      392   0.76476562   -6.5574124   -6.4549885  -0.68866192 
+    2200      394   0.65932468   -6.5511557    -6.459118  -0.71728829 
+    2300      396   0.70269509   -6.5728146   -6.4707819  -0.64362081 
+    2400      398   0.60528919   -6.5845991   -6.4933494  -0.63956327 
+    2500      400   0.51025744   -6.5812452   -6.5015175  -0.68706961 
+    2600      402    0.5245131   -6.6003894   -6.5155801  -0.68972215 
+    2700      404   0.46330251   -6.5659175   -6.4885092  -0.72870942 
+    2800      406   0.48039778   -6.5715192    -6.488692    -0.753758 
+    2900      408   0.53698616   -6.5813154   -6.4858951  -0.67117541 
+    3000      410   0.50231419   -6.5886963   -6.4968096  -0.71905351 
+    3100      412   0.49420225    -6.596733   -6.5037702  -0.65947518 
+    3200      414   0.42703699   -6.5879338   -6.5054146  -0.80033546 
+    3300      416   0.44306009    -6.580249   -6.4923825  -0.76503083 
+    3400      418   0.55620672   -6.5923388   -6.4792346  -0.69367877 
+    3500      420   0.39815033   -6.5911154   -6.5081674  -0.65569211 
+    3600      422   0.44197847   -6.6026382   -6.5083774  -0.73299102 
+    3700      424   0.45049389   -6.6060616   -6.5077817   -0.7552914 
+    3800      426   0.43047295   -6.6079275     -6.51193  -0.71501328 
+    3900      428   0.43779129   -6.6099306   -6.5102001  -0.71539515 
+    4000      430   0.41113503   -6.6123009   -6.5166881  -0.74177096 
+    4100      432   0.32800011   -6.5983566   -6.5205325  -0.71688103 
+    4200      434   0.39168203   -6.6110342   -6.5162724  -0.78927697 
+    4300      436   0.48151013   -6.6183315   -6.4996106  -0.70523035 
+    4400      438   0.45391027   -6.6331732   -6.5191775   -0.7270855 
+    4500      440     0.349126   -6.6091657   -6.5199006  -0.76974115 
+    4600      442   0.43375023   -6.6219188   -6.5090653  -0.74576212 
+    4700      444   0.40071749   -6.6184164   -6.5123707  -0.71919052 
+    4800      446     0.414292   -6.6298132   -6.5183445  -0.76237313 
+    4900      448   0.44210681   -6.6364174   -6.5155288  -0.78753121 
+    5000      450   0.36101771   -6.6232703   -6.5229876  -0.73927083 
+    5100      452   0.41481171   -6.6442404   -6.5272305  -0.76316209 
+    5200      454   0.40283527   -6.6512252   -6.5358759  -0.79645689 
+    5300      456    0.3642061   -6.6530346   -6.5472072  -0.77458364 
+    5400      458   0.38449826   -6.6514864   -6.5381518  -0.73083784 
+    5500      460   0.42559408   -6.6769326   -6.5497169  -0.78932279 
+    5600      462   0.38905756   -6.6698705   -6.5519743  -0.77118812 
+    5700      464   0.38354955   -6.6706904   -6.5528977  -0.75067129 
+    5800      466   0.36760943   -6.6942519   -6.5798669    -0.685487 
+    5900      468   0.30783118   -6.6838159   -6.5867965  -0.79233808 
+    6000      470   0.33145368   -6.6733504   -6.5675673  -0.84390449 
+    6100      472   0.39252324   -6.6912189   -6.5643973  -0.83342022 
+    6200      474   0.32342144   -6.6906083   -6.5848481  -0.71262158 
+    6300      476   0.34445238   -6.7008453   -6.5868721  -0.76650756 
+    6400      478   0.38152782   -6.7017838   -6.5740758  -0.77113022 
+    6500      480   0.37540166   -6.7119996   -6.5849105  -0.79907635 
+    6600      482    0.3579419   -6.7034721   -6.5809401   -0.8141269 
+    6700      484   0.33538235   -6.6916682    -6.575601  -0.83265486 
+    6800      486   0.34081871   -6.6931924    -6.573976  -0.80582583 
+    6900      488    0.3555283   -6.6939997   -6.5683263  -0.74771423 
+    7000      490    0.3543769   -6.7093364   -6.5827732  -0.77643516 
+    7100      492   0.31263107    -6.698361   -6.5855723  -0.73108333 
+    7200      494      0.32107   -6.6959056   -6.5789166   -0.7575478 
+    7300      496   0.32908165   -6.7137605    -6.592677  -0.86538023 
+    7400      498   0.32539571   -6.7030353   -6.5821554  -0.79337428 
+    7500      500   0.33902577   -6.7078178   -6.5806832  -0.85408988 
+    7600      502   0.35530921    -6.707507   -6.5730274  -0.79914613 
+    7700      504   0.32391812   -6.6978823   -6.5741635  -0.78603595 
+    7800      506   0.36390015   -6.7151325   -6.5748943  -0.83164222 
+    7900      508    0.3372561   -6.7086718   -6.5775535   -0.7949992 
+    8000      510   0.36612946   -6.7225238   -6.5789437  -0.80322866 
+    8100      512   0.34622305   -6.7229825   -6.5860486  -0.70478659 
+    8200      514    0.3212233   -6.7202524   -6.5921381  -0.91836713 
+    8300      516    0.3402461    -6.721488   -6.5846642  -0.88273592 
+    8400      518   0.34070258   -6.7268378   -6.5887152  -0.76057264 
+    8500      520   0.36267747    -6.744602   -6.5963924  -0.81051317 
+    8600      522    0.3439948   -6.7376267    -6.595943  -0.84600203 
+    8700      524   0.30960289   -6.7276471   -6.5991382  -0.90965986 
+    8800      526   0.28868972   -6.7159628    -6.595218    -0.876093 
+    8900      528   0.31020216   -6.7162903   -6.5855707  -0.83193125 
+    9000      530   0.31836275   -6.7171479   -6.5819939  -0.82093897 
+    9100      532   0.32543293    -6.724167   -6.5850016   -0.7690143 
+    9200      534   0.32644265   -6.7139575   -6.5733549  -0.86903096 
+    9300      536   0.33050759   -6.7254715   -6.5821077  -0.94504522 
+    9400      538   0.30372582   -6.7139931   -6.5813247  -0.91128612 
+    9500      540   0.32943659   -6.7206223   -6.5757312  -0.87818439 
+    9600      542   0.30911968    -6.708091   -6.5712114  -0.79092372 
+    9700      544   0.33909826   -6.7222948   -6.5711342  -0.80266151 
+    9800      546   0.29015141   -6.7086869   -6.5784908  -0.87763769 
+    9900      548   0.33838474   -6.7384955   -6.5856667  -0.85630604 
+   10000      550   0.30213198   -6.7338924   -6.5965597  -0.75738882 
+Loop time of 17.2852 on 1 procs for 10000 steps with 550 atoms
+
+Performance: 249924.414 tau/day, 578.529 timesteps/s
+99.7% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 9.637      | 9.637      | 9.637      |   0.0 | 55.75
+Bond    | 0.025444   | 0.025444   | 0.025444   |   0.0 |  0.15
+Neigh   | 4.6852     | 4.6852     | 4.6852     |   0.0 | 27.11
+Comm    | 0.65556    | 0.65556    | 0.65556    |   0.0 |  3.79
+Output  | 0.0099883  | 0.0099883  | 0.0099883  |   0.0 |  0.06
+Modify  | 2.1895     | 2.1895     | 2.1895     |   0.0 | 12.67
+Other   |            | 0.08248    |            |       |  0.48
+
+Nlocal:        550.000 ave         550 max         550 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:        2367.00 ave        2367 max        2367 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:        36781.0 ave       36781 max       36781 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 36781
+Ave neighs/atom = 66.874545
+Ave special neighs/atom = 0.36363636
+Neighbor list builds = 840
+Dangerous builds = 0
+Total wall time: 0:00:17
diff --git a/examples/deposit/log.10Mar21.deposit.molecule.rigid-small.g++.4 b/examples/deposit/log.10Mar21.deposit.molecule.rigid-small.g++.4
new file mode 100644
index 0000000000..0dcae43ba2
--- /dev/null
+++ b/examples/deposit/log.10Mar21.deposit.molecule.rigid-small.g++.4
@@ -0,0 +1,218 @@
+LAMMPS (10 Mar 2021)
+  using 1 OpenMP thread(s) per MPI task
+# sample surface deposition script for molecules
+
+units		lj
+atom_style      bond
+boundary        p p f
+
+lattice		fcc 1.0
+Lattice spacing in x,y,z = 1.5874011 1.5874011 1.5874011
+region          box block 0 5 0 5 0 10
+create_box      3 box bond/types 1 extra/bond/per/atom 1
+Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (7.9370053 7.9370053 15.874011)
+  1 by 1 by 4 MPI processor grid
+
+region		substrate block INF INF INF INF INF 3
+create_atoms	1 region substrate
+Created 350 atoms
+  create_atoms CPU = 0.139 seconds
+
+pair_style	lj/cut 2.5
+pair_coeff	* * 1.0 1.0
+pair_coeff	1 2 1.0 1.0 5.0
+mass		* 1.0
+
+bond_style	harmonic
+bond_coeff      1 5.0 1.0
+
+neigh_modify	delay 0
+
+molecule        dimer molecule.dimer
+Read molecule template dimer:
+  1 molecules
+  2 atoms with max type 3
+  1 bonds with max type 1
+  0 angles with max type 0
+  0 dihedrals with max type 0
+  0 impropers with max type 0
+region          slab block 0 5 0 5 8 9
+
+group		addatoms empty
+0 atoms in group addatoms
+region          mobile block 0 5 0 5 2 INF
+group		mobile region mobile
+150 atoms in group mobile
+
+compute	add addatoms temp
+compute_modify	add dynamic/dof yes extra/dof 0
+
+fix		1 addatoms rigid/small molecule mol dimer
+  create bodies CPU = 0.006 seconds
+  0 rigid bodies with 0 atoms
+  1.0000000 = max distance from body owner to body atom
+fix		2 mobile langevin 0.1 0.1 0.1 587283
+fix		3 mobile nve
+
+fix		4 addatoms deposit 100 0 100 12345 region slab near 1.0                 mol dimer vz -1.0 -1.0 rigid 1
+fix		5 addatoms wall/reflect zhi EDGE
+
+thermo_style	custom step atoms temp epair etotal press
+thermo          100
+thermo_modify	temp add lost/bond ignore lost warn
+WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:468)
+
+#dump		1 all atom 50 dump.deposit.atom
+
+#dump		2 all image 50 image.*.jpg type type #		axes yes 0.8 0.02 view 80 -30
+#dump_modify	2 pad 5
+
+#dump		3 all movie 50 tmp.mpg type type #		axes yes 0.8 0.02 view 80 -30
+#dump_modify	3 pad 5
+
+run             10000
+WARNING: Should not allow rigid bodies to bounce off relecting walls (src/fix_wall_reflect.cpp:182)
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 5.3
+  ghost atom cutoff = 5.3
+  binsize = 2.65, bins = 3 3 6
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 5.255 | 5.852 | 6.302 Mbytes
+Step Atoms Temp E_pair TotEng Press 
+       0      350            0   -6.9215833   -6.9215833   -1.0052629 
+     100      352    1.0079368   -6.8946578   -6.8874992  -0.73775337 
+     200      354    1.0081552   -6.8645575    -6.850318  -0.69629729 
+     300      356    1.0085803    -6.821677   -6.8004288  -0.69532657 
+     400      358    1.0099188   -6.7837923   -6.7555822  -0.68879568 
+     500      360    1.0140221   -6.7446709   -6.7094618  -0.72991641 
+     600      362     1.026146   -6.7129201   -6.6704003  -0.67063836 
+     700      364    1.0683193   -6.6776523   -6.6262908  -0.65572472 
+     800      366    1.0958893   -6.6402029   -6.5803182  -0.66307281 
+     900      368    1.1231768   -6.6050912   -6.5364187  -0.64076928 
+    1000      370    1.1976283   -6.5942507   -6.5133299  -0.69249019 
+    1100      372    1.0506263   -6.5772313    -6.499564  -0.63072939 
+    1200      374   0.93724351   -6.5732957   -6.4981157  -0.64963897 
+    1300      376   0.93899686   -6.5578406   -6.4766773  -0.65096289 
+    1400      378    0.8704974   -6.5468498   -6.4662482  -0.67613931 
+    1500      380   0.84490693   -6.5401094   -6.4567304  -0.64385968 
+    1600      382    0.9243154   -6.5611604   -6.4643734  -0.62096869 
+    1700      384   0.67202953   -6.5590557   -6.4846775  -0.67807465 
+    1800      386    0.8712464   -6.5654953   -6.4639251  -0.65860236 
+    1900      388   0.70011668   -6.5808612    -6.495151  -0.65146463 
+    2000      390   0.64019295   -6.5652168   -6.4831408  -0.70291888 
+    2100      392   0.67578277   -6.5596196    -6.469113  -0.63315981 
+    2200      394   0.60785287    -6.558941   -6.4740885   -0.7133822 
+    2300      396    0.8155086   -6.5756022   -6.4571887  -0.69176417 
+    2400      398   0.69028748   -6.5875474    -6.483484  -0.63743938 
+    2500      400    0.5013913   -6.5871851   -6.5088427  -0.65872179 
+    2600      402   0.51268385   -6.5782356    -6.495339  -0.74289067 
+    2700      404   0.57745388   -6.5815718   -6.4850912  -0.67922914 
+    2800      406   0.47317895   -6.5974978   -6.5159152  -0.64657562 
+    2900      408   0.50593124   -6.6019054   -6.5120034  -0.64211427 
+    3000      410   0.44423233   -6.5956684   -6.5144064  -0.66526127 
+    3100      412   0.40808865   -6.5949863   -6.5182221  -0.62722445 
+    3200      414   0.40692632   -6.5866689   -6.5080358  -0.76440608 
+    3300      416   0.43908529   -6.5851721   -6.4980939  -0.69345883 
+    3400      418   0.53825907   -6.5880076    -6.478553  -0.69726204 
+    3500      420   0.46363057   -6.6135193   -6.5169296  -0.58015901 
+    3600      422   0.39262699    -6.621857   -6.5381213  -0.74921264 
+    3700      424   0.42679205   -6.6146579   -6.5215488  -0.69040431 
+    3800      426   0.38997492   -6.6139725   -6.5270063  -0.78237667 
+    3900      428    0.5222531   -6.6403886   -6.5214174  -0.78298122 
+    4000      430   0.47841128   -6.6502681   -6.5390097  -0.68125967 
+    4100      432   0.44609186   -6.6610827   -6.5552392  -0.81157037 
+    4200      434    0.4591431   -6.6858064   -6.5747234  -0.79000753 
+    4300      436   0.40690573   -6.6800195    -6.579693   -0.6781696 
+    4400      438   0.43023944   -6.6849804   -6.5769294   -0.7620548 
+    4500      440   0.40889421   -6.6783124   -6.5737656   -0.8577593 
+    4600      442   0.41452051   -6.6968565   -6.5890061  -0.70427746 
+    4700      444   0.36740394   -6.6920933   -6.5948636  -0.69303162 
+    4800      446   0.40112316   -6.6869413   -6.5790158  -0.84792822 
+    4900      448   0.42437165   -6.6789835   -6.5629444  -0.82278531 
+    5000      450   0.41822898   -6.6770254   -6.5608507  -0.72224472 
+    5100      452   0.38445688   -6.6738997   -6.5654522   -0.7022418 
+    5200      454   0.39998238   -6.6670536   -6.5525212  -0.73639959 
+    5300      456   0.39471029   -6.6728592   -6.5581681  -0.70419927 
+    5400      458   0.35817807   -6.6702423   -6.5646658  -0.81657219 
+    5500      460   0.37151428   -6.6690855    -6.558035  -0.78076653 
+    5600      462   0.32642513   -6.6622352   -6.5633185  -0.69118644 
+    5700      464   0.43665879   -6.6811227   -6.5470195  -0.77500043 
+    5800      466   0.40704721   -6.6858874   -6.5592311  -0.72683597 
+    5900      468    0.3861903   -6.6896953   -6.5679794  -0.78001958 
+    6000      470   0.34073346   -6.6833717    -6.574627  -0.78170837 
+    6100      472   0.39953874   -6.7083668   -6.5792785  -0.81791744 
+    6200      474   0.36685189   -6.7114648   -6.5915027  -0.80545451 
+    6300      476   0.35851799   -6.7261023    -6.607475  -0.77350495 
+    6400      478   0.41771823   -6.7427425   -6.6029205  -0.85319003 
+    6500      480   0.36519478    -6.732662   -6.6090284  -0.78712805 
+    6600      482   0.30669571   -6.7269784   -6.6219892  -0.76698134 
+    6700      484    0.3384344   -6.7261448   -6.6090213  -0.79935239 
+    6800      486   0.36420902   -6.7320259   -6.6046277  -0.84650552 
+    6900      488   0.40181215   -6.7490619   -6.6070279  -0.75753238 
+    7000      490   0.30536068   -6.7398924   -6.6308351  -0.73210162 
+    7100      492   0.28813004   -6.7257287   -6.6217794  -0.92178435 
+    7200      494   0.30956277   -6.7342688   -6.6214727  -0.77532949 
+    7300      496   0.36625115   -6.7528159   -6.6180561  -0.76247835 
+    7400      498   0.30935271   -6.7401433   -6.6252231  -0.82809158 
+    7500      500   0.33222282   -6.7410421   -6.6164585  -0.81948236 
+    7600      502   0.33318693   -6.7488106    -6.622704  -0.82395904 
+    7700      504   0.34570598   -6.7547394   -6.6226989  -0.85644369 
+    7800      506   0.34587242   -6.7446006   -6.6113099  -0.82476511 
+    7900      508    0.2969166   -6.7305429   -6.6151078   -0.8210214 
+    8000      510   0.32355758   -6.7437629   -6.6168776  -0.81719054 
+    8100      512   0.33784479   -6.7545537   -6.6209335  -0.78082067 
+    8200      514   0.32351289   -6.7525032   -6.6234757  -0.87093587 
+    8300      516   0.31900134   -6.7550972   -6.6268166  -0.79928704 
+    8400      518    0.3338521   -6.7588757   -6.6235302  -0.81699503 
+    8500      520   0.33115184   -6.7614854   -6.6261589  -0.79958489 
+    8600      522   0.29478929   -6.7490188   -6.6276018  -0.81954456 
+    8700      524     0.267993   -6.7467764   -6.6355389  -0.76642994 
+    8800      526   0.28792085   -6.7527118   -6.6322887  -0.86911619 
+    8900      528   0.32430992     -6.75901   -6.6223453  -0.87087898 
+    9000      530   0.33151321   -6.7534845   -6.6127478  -0.79309499 
+    9100      532   0.32760982   -6.7599992   -6.6199028   -0.7506309 
+    9200      534   0.32579101   -6.7671489   -6.6268269  -0.94238755 
+    9300      536   0.35144354   -6.7782581    -6.625813  -0.77952234 
+    9400      538   0.33689976   -6.7804455   -6.6332867  -0.75768501 
+    9500      540    0.3052486   -6.7745436   -6.6402908  -0.89621525 
+    9600      542   0.30617581   -6.7648172   -6.6292412  -0.90623541 
+    9700      544   0.30097715   -6.7714379   -6.6372707  -0.85534149 
+    9800      546   0.31297479   -6.7814978   -6.6410604  -0.88651064 
+    9900      548   0.31832347    -6.790661   -6.6468926       -1.006 
+   10000      550   0.29239559   -6.7823137   -6.6494066   -1.0337518 
+Loop time of 34.7661 on 4 procs for 10000 steps with 550 atoms
+
+Performance: 124259.065 tau/day, 287.637 timesteps/s
+73.4% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.0076709  | 3.1286     | 9.1834     | 211.7 |  9.00
+Bond    | 0.0040276  | 0.010416   | 0.022169   |   7.0 |  0.03
+Neigh   | 0.052413   | 1.5948     | 4.885      | 155.3 |  4.59
+Comm    | 4.9736     | 12.242     | 20.073     | 166.2 | 35.21
+Output  | 0.053549   | 0.10104    | 0.21642    |  21.0 |  0.29
+Modify  | 13.435     | 16.191     | 23.851     | 110.0 | 46.57
+Other   |            | 1.499      |            |       |  4.31
+
+Nlocal:        137.500 ave         299 max           2 min
+Histogram: 2 0 0 0 0 0 0 1 0 1
+Nghost:        1898.75 ave        2679 max         524 min
+Histogram: 1 0 0 0 0 0 1 0 0 2
+Neighs:        9204.00 ave       23014 max           0 min
+Histogram: 2 0 0 0 0 1 0 0 0 1
+
+Total # of neighbors = 36816
+Ave neighs/atom = 66.938182
+Ave special neighs/atom = 0.36363636
+Neighbor list builds = 832
+Dangerous builds = 0
+Total wall time: 0:00:34
diff --git a/examples/gcmc/in.gcmc.co2 b/examples/gcmc/in.gcmc.co2
index b5e11d212d..1da9020a64 100644
--- a/examples/gcmc/in.gcmc.co2
+++ b/examples/gcmc/in.gcmc.co2
@@ -1,4 +1,4 @@
-# GCMC for CO2 molecular fluid, rigid/small/nvt dynamics
+# GCMC for CO2 molecular fluid, rigid/small dynamics
 # Rigid CO2 TraPPE model
 # [Potoff and J.I. Siepmann, Vapor-liquid equilibria of
 # mixtures containing alkanes, carbon dioxide and
@@ -7,7 +7,7 @@
 # variables available on command line
 
 variable        mu index -8.1
-variable	disp index 0.5
+variable        disp index 0.5
 variable        temp index 338.0
 variable        lbox index 10.0
 variable        spacing index 5.0
@@ -17,7 +17,7 @@ variable        spacing index 5.0
 units           real
 atom_style      full
 boundary        p p p
-pair_style      lj/cut/coul/long  14 
+pair_style      lj/cut/coul/long  14
 pair_modify     mix arithmetic tail yes
 kspace_style    ewald 0.0001
 bond_style      harmonic
@@ -25,7 +25,7 @@ angle_style     harmonic
 
 # box, start molecules on simple cubic lattice
 
-lattice 	sc ${spacing}
+lattice         sc ${spacing}
 region          box block 0 ${lbox} 0 ${lbox} 0 ${lbox} units box
 create_box      2 box                       &
                 bond/types 1                &
@@ -34,56 +34,56 @@ create_box      2 box                       &
                 extra/angle/per/atom 1      &
                 extra/special/per/atom 2
 molecule        co2mol CO2.txt
-create_atoms   	0 box mol co2mol 464563 units box
-                        
-# rigid CO2 TraPPE model 
+create_atoms    0 box mol co2mol 464563 units box
+
+# rigid CO2 TraPPE model
 
 pair_coeff      1   1  0.053649   2.8
-pair_coeff      2   2  0.156973   3.05 
-bond_coeff      1       0       1.16   
-angle_coeff     1       0       180 
+pair_coeff      2   2  0.156973   3.05
+bond_coeff      1       0       1.16
+angle_coeff     1       0       180
 
 # masses
 
-mass 1 12.0107 
-mass 2 15.9994 
+mass 1 12.0107
+mass 2 15.9994
 
 # MD settings
 
 group           co2 type 1 2
 neighbor        2.0 bin
 neigh_modify    every 1 delay 10 check yes
-velocity       	all create ${temp} 54654
+velocity        all create ${temp} 54654
 timestep        1.0
 
-# rigid constraints with thermostat 
+# rigid constraints with thermostat
 
-fix             myrigidnvt co2 rigid/nvt/small molecule temp ${temp} ${temp} 100 mol co2mol
+fix             myrigid co2 rigid/small molecule mol co2mol
 
 # dynamically update  fix rigid/nvt/small temperature ndof
-fix_modify	myrigidnvt dynamic/dof yes
+fix_modify      myrigid dynamic/dof yes
 
 # gcmc
 
 variable        tfac equal 5.0/3.0 # (3 trans + 2 rot)/(3 trans)
 fix             mygcmc co2 gcmc 100 100 0 0 54341 ${temp} ${mu} ${disp} mol &
-                co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt
+                co2mol tfac_insert ${tfac} group co2 rigid myrigid
 
 # atom counts
 
-variable 	carbon atom "type==1"
+variable        carbon atom "type==1"
 variable        oxygen atom "type==2"
-group 		carbon dynamic co2 var carbon
-group 	        oxygen dynamic co2 var oxygen
+group           carbon dynamic co2 var carbon
+group           oxygen dynamic co2 var oxygen
 variable        nC equal count(carbon)
 variable        nO equal count(oxygen)
 
 # output
 
-variable	tacc equal f_mygcmc[2]/(f_mygcmc[1]+0.1)
-variable	iacc equal f_mygcmc[4]/(f_mygcmc[3]+0.1)
-variable	dacc equal f_mygcmc[6]/(f_mygcmc[5]+0.1)
-variable	racc equal f_mygcmc[8]/(f_mygcmc[7]+0.1)
+variable        tacc equal f_mygcmc[2]/(f_mygcmc[1]+0.1)
+variable        iacc equal f_mygcmc[4]/(f_mygcmc[3]+0.1)
+variable        dacc equal f_mygcmc[6]/(f_mygcmc[5]+0.1)
+variable        racc equal f_mygcmc[8]/(f_mygcmc[7]+0.1)
 
 # dynamically update default temperature ndof
 compute_modify  thermo_temp dynamic/dof yes
diff --git a/examples/gcmc/log.27Nov18.gcmc.co2.g++.1 b/examples/gcmc/log.27Nov18.gcmc.co2.g++.1
deleted file mode 100644
index 4ed9056d04..0000000000
--- a/examples/gcmc/log.27Nov18.gcmc.co2.g++.1
+++ /dev/null
@@ -1,196 +0,0 @@
-LAMMPS (27 Nov 2018)
-  using 1 OpenMP thread(s) per MPI task
-# GCMC for CO2 molecular fluid, rigid/small/nvt dynamics
-# Rigid CO2 TraPPE model
-# [Potoff and J.I. Siepmann, Vapor-liquid equilibria of
-# mixtures containing alkanes, carbon dioxide and
-# nitrogen AIChE J., 47,1676-1682 (2001)].
-
-# variables available on command line
-
-variable        mu index -8.1
-variable	disp index 0.5
-variable        temp index 338.0
-variable        lbox index 10.0
-variable        spacing index 5.0
-
-# global model settings
-
-units           real
-atom_style      full
-boundary        p p p
-pair_style      lj/cut/coul/long  14
-pair_modify     mix arithmetic tail yes
-kspace_style    ewald 0.0001
-bond_style      harmonic
-angle_style     harmonic
-
-# box, start molecules on simple cubic lattice
-
-lattice 	sc ${spacing}
-lattice 	sc 5.0
-Lattice spacing in x,y,z = 5 5 5
-region          box block 0 ${lbox} 0 ${lbox} 0 ${lbox} units box
-region          box block 0 10.0 0 ${lbox} 0 ${lbox} units box
-region          box block 0 10.0 0 10.0 0 ${lbox} units box
-region          box block 0 10.0 0 10.0 0 10.0 units box
-create_box      2 box                                       bond/types 1                                angle/types 1                               extra/bond/per/atom 2                       extra/angle/per/atom 1                      extra/special/per/atom 2
-Created orthogonal box = (0 0 0) to (10 10 10)
-  1 by 1 by 1 MPI processor grid
-molecule        co2mol CO2.txt
-Read molecule co2mol:
-  3 atoms with max type 2
-  2 bonds with max type 1
-  1 angles with max type 1
-  0 dihedrals with max type 0
-  0 impropers with max type 0
-create_atoms   	0 box mol co2mol 464563 units box
-Created 24 atoms
-  Time spent = 0.00134993 secs
-
-# rigid CO2 TraPPE model
-
-pair_coeff      1   1  0.053649   2.8
-pair_coeff      2   2  0.156973   3.05
-bond_coeff      1       0       1.16
-angle_coeff     1       0       180
-
-# masses
-
-mass 1 12.0107
-mass 2 15.9994
-
-# MD settings
-
-group           co2 type 1 2
-24 atoms in group co2
-neighbor        2.0 bin
-neigh_modify    every 1 delay 10 check yes
-velocity       	all create ${temp} 54654
-velocity       	all create 338.0 54654
-timestep        1.0
-
-# rigid constraints with thermostat
-
-fix             myrigidnvt co2 rigid/nvt/small molecule temp ${temp} ${temp} 100 mol co2mol
-fix             myrigidnvt co2 rigid/nvt/small molecule temp 338.0 ${temp} 100 mol co2mol
-fix             myrigidnvt co2 rigid/nvt/small molecule temp 338.0 338.0 100 mol co2mol
-8 rigid bodies with 24 atoms
-  1.16 = max distance from body owner to body atom
-
-# dynamically update  fix rigid/nvt/small temperature ndof
-fix_modify	myrigidnvt dynamic/dof yes
-
-# gcmc
-
-variable        tfac equal 5.0/3.0 # (3 trans + 2 rot)/(3 trans)
-fix             mygcmc co2 gcmc 100 100 0 0 54341 ${temp} ${mu} ${disp} mol                 co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt
-fix             mygcmc co2 gcmc 100 100 0 0 54341 338.0 ${mu} ${disp} mol                 co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt
-fix             mygcmc co2 gcmc 100 100 0 0 54341 338.0 -8.1 ${disp} mol                 co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt
-fix             mygcmc co2 gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol                 co2mol tfac_insert ${tfac} group co2 rigid myrigidnvt
-fix             mygcmc co2 gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol                 co2mol tfac_insert 1.66666666666667 group co2 rigid myrigidnvt
-
-# atom counts
-
-variable 	carbon atom "type==1"
-variable        oxygen atom "type==2"
-group 		carbon dynamic co2 var carbon
-dynamic group carbon defined
-group 	        oxygen dynamic co2 var oxygen
-dynamic group oxygen defined
-variable        nC equal count(carbon)
-variable        nO equal count(oxygen)
-
-# output
-
-variable	tacc equal f_mygcmc[2]/(f_mygcmc[1]+0.1)
-variable	iacc equal f_mygcmc[4]/(f_mygcmc[3]+0.1)
-variable	dacc equal f_mygcmc[6]/(f_mygcmc[5]+0.1)
-variable	racc equal f_mygcmc[8]/(f_mygcmc[7]+0.1)
-
-# dynamically update default temperature ndof
-compute_modify  thermo_temp dynamic/dof yes
-
-thermo_style    custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc v_nC v_nO
-thermo          1000
-
-# run
-
-run             20000
-Ewald initialization ...
-  using 12-bit tables for long-range coulomb (src/kspace.cpp:321)
-  G vector (1/distance) = 0.164636
-  estimated absolute RMS force accuracy = 0.0332064
-  estimated relative force accuracy = 0.0001
-  KSpace vectors: actual max1d max3d = 16 2 62
-                  kxmax kymax kzmax  = 2 2 2
-WARNING: Fix gcmc using full_energy option (src/MC/fix_gcmc.cpp:487)
-0 atoms in group FixGCMC:gcmc_exclusion_group:mygcmc
-0 atoms in group FixGCMC:rotation_gas_atoms:mygcmc
-WARNING: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies (src/neighbor.cpp:471)
-Neighbor list info ...
-  update every 1 steps, delay 10 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 16
-  ghost atom cutoff = 16
-  binsize = 8, bins = 2 2 2
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut/coul/long, perpetual
-      attributes: half, newton on
-      pair build: half/bin/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 15.62 | 15.62 | 15.62 Mbytes
-Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_racc v_nC v_nO 
-       0    364.27579    4238.8631   -9.6809388    13.391989    0.5846359       24            0            0            0            0            8           16 
-    1000     267.9799   -73.919548   -3.6735999    5.8578459   0.36539744       15   0.23663972    0.2494423            0            0            5           10 
-    2000    409.06596   -98.033864   -6.7570039    10.974131   0.43847693       18   0.29379544   0.29816284            0            0            6           12 
-    3000     279.3225   -836.47758   -26.434976    15.819539   0.87695385       36   0.23798567   0.24203908            0            0           12           24 
-    4000     333.6181    606.63478    -30.35312    18.894592   0.87695385       36   0.19121778   0.19481508            0            0           12           24 
-    5000    405.98741   -103.97582   -14.180277    16.942399   0.65771539       27   0.15272841   0.15982952            0            0            9           18 
-    6000     283.5835   -240.01076   -6.7198093     7.607777   0.43847693       18    0.1606796   0.16536735            0            0            6           12 
-    7000    142.00717    154.95914  -0.74192319   0.98769159   0.14615898        6   0.19501993   0.20103405            0            0            2            4 
-    8000    376.67702   -118.12474   -10.774631    13.847899    0.5846359       24   0.20133396   0.20468352            0            0            8           16 
-    9000    305.43166   -1095.8633   -10.388279    9.7112935   0.51155641       21   0.19445239   0.19869334            0            0            7           14 
-   10000    244.08225   -179.31274   -12.974988    8.9732748    0.5846359       24   0.19098971   0.19586397            0            0            8           16 
-   11000    305.03389   -568.94714   -21.745425    14.244887   0.73079488       30   0.18517522   0.18978828            0            0           10           20 
-   12000    318.29735    767.76579   -37.184231    21.189508    1.0231128       42   0.17256426   0.17580267            0            0           14           28 
-   13000    411.21707    433.01125   -4.5149215    8.9889065   0.36539744       15   0.16329385   0.16767604            0            0            5           10 
-   14000    304.29535    148.28607   -2.3505844    6.6516754   0.36539744       15   0.17435868   0.17897674            0            0            5           10 
-   15000    338.00555    2384.1424   -21.438264    17.463859   0.80387436       33   0.17237066   0.17634112            0            0           11           22 
-   16000    613.56062    610.93867 -0.057364228    1.2192718  0.073079488        3   0.17128158    0.1758886            0            0            1            2 
-   17000    432.63323   -980.52384    -15.79844    18.054365   0.65771539       27   0.17145651   0.17504846            0            0            9           18 
-   18000    181.74572   -352.81765   -1.8617959    2.1669979   0.21923846        9   0.17292463   0.17654774            0            0            3            6 
-   19000    208.55292   -248.38735   -4.2287767    4.5588154   0.36539744       15   0.18168324   0.18454331            0            0            5           10 
-   20000    304.73317    -649.9896   -16.532405    12.716924   0.65771539       27   0.18085983   0.18345574            0            0            9           18 
-Loop time of 21.0434 on 1 procs for 20000 steps with 27 atoms
-
-Performance: 82.116 ns/day, 0.292 hours/ns, 950.415 timesteps/s
-98.5% CPU use with 1 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 2.2373     | 2.2373     | 2.2373     |   0.0 | 10.63
-Bond    | 0.022895   | 0.022895   | 0.022895   |   0.0 |  0.11
-Kspace  | 0.16756    | 0.16756    | 0.16756    |   0.0 |  0.80
-Neigh   | 0.11436    | 0.11436    | 0.11436    |   0.0 |  0.54
-Comm    | 0.26988    | 0.26988    | 0.26988    |   0.0 |  1.28
-Output  | 0.0014684  | 0.0014684  | 0.0014684  |   0.0 |  0.01
-Modify  | 18.193     | 18.193     | 18.193     |   0.0 | 86.45
-Other   |            | 0.03692    |            |       |  0.18
-
-Nlocal:    27 ave 27 max 27 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    2081 ave 2081 max 2081 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    6264 ave 6264 max 6264 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 6264
-Ave neighs/atom = 232
-Ave special neighs/atom = 2
-Neighbor list builds = 20177
-Dangerous builds = 0
-
-Total wall time: 0:00:21
diff --git a/examples/gcmc/log.31Mar21.gcmc.co2.g++.1 b/examples/gcmc/log.31Mar21.gcmc.co2.g++.1
new file mode 100644
index 0000000000..80de6554e4
--- /dev/null
+++ b/examples/gcmc/log.31Mar21.gcmc.co2.g++.1
@@ -0,0 +1,196 @@
+LAMMPS (10 Mar 2021)
+  using 1 OpenMP thread(s) per MPI task
+# GCMC for CO2 molecular fluid, rigid/small dynamics
+# Rigid CO2 TraPPE model
+# [Potoff and J.I. Siepmann, Vapor-liquid equilibria of
+# mixtures containing alkanes, carbon dioxide and
+# nitrogen AIChE J., 47,1676-1682 (2001)].
+
+# variables available on command line
+
+variable        mu index -8.1
+variable        disp index 0.5
+variable        temp index 338.0
+variable        lbox index 10.0
+variable        spacing index 5.0
+
+# global model settings
+
+units           real
+atom_style      full
+boundary        p p p
+pair_style      lj/cut/coul/long  14
+pair_modify     mix arithmetic tail yes
+kspace_style    ewald 0.0001
+bond_style      harmonic
+angle_style     harmonic
+
+# box, start molecules on simple cubic lattice
+
+lattice         sc ${spacing}
+lattice         sc 5.0
+Lattice spacing in x,y,z = 5.0000000 5.0000000 5.0000000
+region          box block 0 ${lbox} 0 ${lbox} 0 ${lbox} units box
+region          box block 0 10.0 0 ${lbox} 0 ${lbox} units box
+region          box block 0 10.0 0 10.0 0 ${lbox} units box
+region          box block 0 10.0 0 10.0 0 10.0 units box
+create_box      2 box                                       bond/types 1                                angle/types 1                               extra/bond/per/atom 2                       extra/angle/per/atom 1                      extra/special/per/atom 2
+Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (10.000000 10.000000 10.000000)
+  1 by 1 by 1 MPI processor grid
+molecule        co2mol CO2.txt
+Read molecule template co2mol:
+  1 molecules
+  3 atoms with max type 2
+  2 bonds with max type 1
+  1 angles with max type 1
+  0 dihedrals with max type 0
+  0 impropers with max type 0
+create_atoms    0 box mol co2mol 464563 units box
+Created 24 atoms
+  create_atoms CPU = 0.002 seconds
+
+# rigid CO2 TraPPE model
+
+pair_coeff      1   1  0.053649   2.8
+pair_coeff      2   2  0.156973   3.05
+bond_coeff      1       0       1.16
+angle_coeff     1       0       180
+
+# masses
+
+mass 1 12.0107
+mass 2 15.9994
+
+# MD settings
+
+group           co2 type 1 2
+24 atoms in group co2
+neighbor        2.0 bin
+neigh_modify    every 1 delay 10 check yes
+velocity        all create ${temp} 54654
+velocity        all create 338.0 54654
+timestep        1.0
+
+# rigid constraints with thermostat
+
+fix             myrigid co2 rigid/small molecule mol co2mol
+  create bodies CPU = 0.000 seconds
+  8 rigid bodies with 24 atoms
+  1.1600000 = max distance from body owner to body atom
+
+# dynamically update  fix rigid/nvt/small temperature ndof
+fix_modify      myrigid dynamic/dof yes
+
+# gcmc
+
+variable        tfac equal 5.0/3.0 # (3 trans + 2 rot)/(3 trans)
+fix             mygcmc co2 gcmc 100 100 0 0 54341 ${temp} ${mu} ${disp} mol                 co2mol tfac_insert ${tfac} group co2 rigid myrigid
+fix             mygcmc co2 gcmc 100 100 0 0 54341 338.0 ${mu} ${disp} mol                 co2mol tfac_insert ${tfac} group co2 rigid myrigid
+fix             mygcmc co2 gcmc 100 100 0 0 54341 338.0 -8.1 ${disp} mol                 co2mol tfac_insert ${tfac} group co2 rigid myrigid
+fix             mygcmc co2 gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol                 co2mol tfac_insert ${tfac} group co2 rigid myrigid
+fix             mygcmc co2 gcmc 100 100 0 0 54341 338.0 -8.1 0.5 mol                 co2mol tfac_insert 1.66666666666667 group co2 rigid myrigid
+
+# atom counts
+
+variable        carbon atom "type==1"
+variable        oxygen atom "type==2"
+group           carbon dynamic co2 var carbon
+dynamic group carbon defined
+group           oxygen dynamic co2 var oxygen
+dynamic group oxygen defined
+variable        nC equal count(carbon)
+variable        nO equal count(oxygen)
+
+# output
+
+variable        tacc equal f_mygcmc[2]/(f_mygcmc[1]+0.1)
+variable        iacc equal f_mygcmc[4]/(f_mygcmc[3]+0.1)
+variable        dacc equal f_mygcmc[6]/(f_mygcmc[5]+0.1)
+variable        racc equal f_mygcmc[8]/(f_mygcmc[7]+0.1)
+
+# dynamically update default temperature ndof
+compute_modify  thermo_temp dynamic/dof yes
+
+thermo_style    custom step temp press pe ke density atoms v_iacc v_dacc v_tacc v_racc v_nC v_nO
+thermo          1000
+
+# run
+
+run             20000
+Ewald initialization ...
+  using 12-bit tables for long-range coulomb (src/kspace.cpp:339)
+  G vector (1/distance) = 0.16463644
+  estimated absolute RMS force accuracy = 0.033206372
+  estimated relative force accuracy = 0.0001
+  KSpace vectors: actual max1d max3d = 16 2 62
+                  kxmax kymax kzmax  = 2 2 2
+WARNING: Fix gcmc using full_energy option (src/MC/fix_gcmc.cpp:482)
+0 atoms in group FixGCMC:gcmc_exclusion_group:mygcmc
+0 atoms in group FixGCMC:rotation_gas_atoms:mygcmc
+WARNING: Neighbor exclusions used with KSpace solver may give inconsistent Coulombic energies (src/neighbor.cpp:486)
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 16
+  ghost atom cutoff = 16
+  binsize = 8, bins = 2 2 2
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut/coul/long, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 15.62 | 15.62 | 15.62 Mbytes
+Step Temp Press PotEng KinEng Density Atoms v_iacc v_dacc v_tacc v_racc v_nC v_nO 
+       0    364.27579    4238.8631   -9.6809388    13.391989    0.5846359       24            0            0            0            0            8           16 
+    1000    261.50949   -204.60974   -9.6459249    8.3147747   0.51155641       21  0.096366192  0.097590121            0            0            7           14 
+    2000    479.39697    231.28436   -7.0089345     10.47927   0.36539744       15  0.085531005  0.085453295            0            0            5           10 
+    3000    318.31766   -433.17133   -7.3680951    8.5396005   0.43847693       18  0.078556687  0.080101462            0            0            6           12 
+    4000    357.40776      -186.78   -16.453111    14.915105   0.65771539       27  0.082003877   0.08249082            0            0            9           18 
+    5000    399.94731    1524.2909   -16.624678    18.677282   0.73079488       30  0.071285101  0.072731705            0            0           10           20 
+    6000    354.71736    60.134827   -18.988979    16.565073   0.73079488       30  0.071615663  0.071713414            0            0           10           20 
+    7000    483.32057    966.32174   -5.7393251    10.565037   0.36539744       15  0.087027775  0.089855826            0            0            5           10 
+    8000    547.68562    494.96891    -4.125626     11.97201   0.36539744       15   0.11738082   0.11937373            0            0            5           10 
+    9000    433.76488    390.91467  -0.85312985    5.1718828   0.21923846        9   0.13265238   0.13513212            0            0            3            6 
+   10000    330.01685   -862.07457   -26.494645    18.690633   0.87695385       36   0.13775034   0.13905403            0            0           12           24 
+   11000    334.26318   -578.48274   -13.236965    12.288625    0.5846359       24   0.13713936   0.13960485            0            0            8           16 
+   12000    243.68657   -1244.7156   -25.757644    12.590645   0.80387436       33    0.1339588   0.13588739            0            0           11           22 
+   13000    307.66758   -429.66928   -17.864639    14.367878   0.73079488       30   0.12604721    0.1278094            0            0           10           20 
+   14000    330.91434    495.97112   -15.374248    13.809499   0.65771539       27   0.12011756   0.12145865            0            0            9           18 
+   15000    564.87966    982.72332   -14.810525    26.379517   0.73079488       30   0.12164324   0.12343521            0            0           10           20 
+   16000    342.63867   -54.776299   -2.2580523    5.7875978   0.29231795       12   0.13535812   0.13790758            0            0            4            8 
+   17000    461.07005   -2.4317694    -1.145154    3.2068452   0.14615898        6    0.1444739   0.14730804            0            0            2            4 
+   18000    197.21207   -40.124433   -7.0857418    5.2906654   0.43847693       18   0.14403997   0.14574329            0            0            6           12 
+   19000    393.36395   -420.49802   -11.172739    14.461366    0.5846359       24   0.15005606   0.15142063            0            0            8           16 
+   20000    356.48539    56.071962   -1.7861789    4.2504609   0.21923846        9   0.15422732   0.15627984            0            0            3            6 
+Loop time of 19.5982 on 1 procs for 20000 steps with 9 atoms
+
+Performance: 88.171 ns/day, 0.272 hours/ns, 1020.502 timesteps/s
+99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 2.3404     | 2.3404     | 2.3404     |   0.0 | 11.94
+Bond    | 0.033919   | 0.033919   | 0.033919   |   0.0 |  0.17
+Kspace  | 0.19974    | 0.19974    | 0.19974    |   0.0 |  1.02
+Neigh   | 0.11478    | 0.11478    | 0.11478    |   0.0 |  0.59
+Comm    | 0.22538    | 0.22538    | 0.22538    |   0.0 |  1.15
+Output  | 0.00096536 | 0.00096536 | 0.00096536 |   0.0 |  0.00
+Modify  | 16.627     | 16.627     | 16.627     |   0.0 | 84.84
+Other   |            | 0.05594    |            |       |  0.29
+
+Nlocal:        9.00000 ave           9 max           9 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:        703.000 ave         703 max         703 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:        719.000 ave         719 max         719 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 719
+Ave neighs/atom = 79.888889
+Ave special neighs/atom = 2.0000000
+Neighbor list builds = 20196
+Dangerous builds = 0
+
+Total wall time: 0:00:19
diff --git a/examples/kim/in.kim-ex.melt b/examples/kim/in.kim-ex.melt
index 5cc3dbc61b..200e2c3dcd 100644
--- a/examples/kim/in.kim-ex.melt
+++ b/examples/kim/in.kim-ex.melt
@@ -1,35 +1,35 @@
 # 3d Lennard-Jones melt
 #
 # This example requires that the example models provided with
-# the kim-api package are installed.  see the ./lib/kim/README or
-# ./lib/kim/Install.py files for details on how to install these
+# the kim-api package are installed.  see the `./lib/kim/README` or
+# `./lib/kim/Install.py` files for details on how to install these
 # example models.
 #
 
-variable	x index 1
-variable	y index 1
-variable	z index 1
+variable     x index 1
+variable     y index 1
+variable     z index 1
 
-variable	xx equal 20*$x
-variable	yy equal 20*$y
-variable	zz equal 20*$z
+variable     xx equal 20*$x
+variable     yy equal 20*$y
+variable     zz equal 20*$z
 
-kim_init	LennardJones_Ar real
+kim          init LennardJones_Ar real
 
-lattice		fcc 4.4300
-region		box block 0 ${xx} 0 ${yy} 0 ${zz}
-create_box	1 box
-create_atoms	1 box
+lattice      fcc 4.4300
+region       box block 0 ${xx} 0 ${yy} 0 ${zz}
+create_box   1 box
+create_atoms 1 box
 
-kim_interactions Ar
+kim          interactions Ar
 
-mass		1 39.95
-velocity	all create 200.0 232345 loop geom
+mass         1 39.95
+velocity     all create 200.0 232345 loop geom
 
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
+neighbor     0.3 bin
+neigh_modify delay 0 every 1 check yes
 
-fix		1 all nve
-#fix		1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
+fix          1 all nve
+#fix         1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
 
-run 		100
+run          100
diff --git a/examples/kim/in.kim-pm-property b/examples/kim/in.kim-pm-property
index fea1527820..d69879c728 100644
--- a/examples/kim/in.kim-pm-property
+++ b/examples/kim/in.kim-pm-property
@@ -1,34 +1,34 @@
-# kim-property example
+# kim property example
 #
 # For detailed information of this example please refer to:
-# https://openkim.org/doc/evaluation/tutorial-lammps/
+# `https://openkim.org/doc/evaluation/tutorial-lammps/`
 #
 # Description:
 #
-# This example is designed to calculate the cohesive energy corresponding to 
-# the equilibrium FCC lattice constant for 
-# `LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_004`  model for 
-# argon.  The material properties computed in LAMMPS are represented as a 
-# standard KIM property instance format. (See 
-# https://openkim.org/doc/schema/properties-framework/ and 
-# https://lammps.sandia.gov/doc/kim_commands.html for further details).
-# Then the created property instance is written to a file named results.edn 
-# using the `kim_property dump` commands.  
+# This example is designed to calculate the cohesive energy corresponding to
+# the equilibrium FCC lattice constant for
+# `LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_004` model for
+# argon. The material properties computed in LAMMPS are represented as a
+# standard KIM property instance format. (See
+# `https://openkim.org/doc/schema/properties-framework/` and
+# `https://lammps.sandia.gov/doc/kim_commands.html` for further details).
+# Then the created property instance is written to a file named `results.edn`
+# using the `kim property dump` command.
 #
 # Requirement:
-# 
-# This example requires LAMMPS built with the Python 3.6 or later package 
-# installed. See the `https://lammps.sandia.gov/doc/python.html` doc page for 
+#
+# This example requires LAMMPS built with the Python 3.6 or later package
+# installed. See the `https://lammps.sandia.gov/doc/python.html` doc page for
 # more info on building LAMMPS with the version of Python on your system.
-# After successfully building LAMMPS with Python, you need to install the 
-# kim-property Python package, See the 
-# `https://lammps.sandia.gov/doc/Build_extras.html#kim` doc page for 
+# After successfully building LAMMPS with Python, you need to install the
+# kim-property Python package, See the
+# `https://lammps.sandia.gov/doc/Build_extras.html#kim` doc page for
 # further details.
 #
 # This example requires that the KIM Portable Model (PM)
 # `LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_004`
-# is installed.  This can be done with the command 
-# `kim-api-collections-management install user LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_004`
+# is installed.  This can be done with the command
+#   kim-api-collections-management install user LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_004
 # If this command does not work, you may need to setup your PATH to find the utility.
 # If you installed the kim-api using the LAMMPS CMake build, you can do the following
 # (where the current working directory is assumed to be the LAMMPS build directory)
@@ -38,14 +38,14 @@
 #   source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate
 # (where you should relplace X.Y.Z with the appropriate kim-api version number).
 #
-# Or, see https://openkim.org/doc/obtaining-models for alternative options.
+# Or, see `https://openkim.org/doc/obtaining-models` for alternative options.
 #
 
 # Initialize interatomic potential (KIM model) and units
 atom_style atomic
 
 # Set the OpenKIM model that will be used
-kim_init LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_004 metal
+kim init LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_004 metal
 
 # the equilibrium lattice constant for the fcc structure
 variable lattice_constant equal 5.248509056866169
@@ -55,14 +55,14 @@ boundary p p p
 
 # Create an FCC lattice with the lattice spacing
 # using a single conventional (orthogonal) unit cell
-lattice fcc ${lattice_constant}
-region box block 0 1 0 1 0 1 units lattice
-create_box 1 box
+lattice      fcc ${lattice_constant}
+region box   block 0 1 0 1 0 1 units lattice
+create_box   1 box
 create_atoms 1 box
-mass 1 39.948
+mass         1 39.948
 
 # Specify the KIM interactions
-kim_interactions Ar
+kim interactions Ar
 
 # Compute energy
 run 0
@@ -72,10 +72,10 @@ variable natoms       equal "count(all)"
 variable ecohesive    equal "-pe/v_natoms"
 
 # Create a property instance
-kim_property create 1 cohesive-potential-energy-cubic-crystal
+kim property create 1 cohesive-potential-energy-cubic-crystal
 
 # Set all the key-value pairs for this property instance
-kim_property modify 1 key short-name source-value 1 fcc                          &
+kim property modify 1 key short-name source-value 1 fcc                          &
                       key species source-value 1 Ar                              &
                       key a source-value ${lattice_constant}                     &
                             source-unit angstrom                                 &
@@ -88,4 +88,4 @@ kim_property modify 1 key short-name source-value 1 fcc
                                                     source-unit eV
 
 # Dump the results in a file
-kim_property dump "results.edn"
+kim property dump "results.edn"
diff --git a/examples/kim/in.kim-pm-query.melt b/examples/kim/in.kim-pm-query.melt
index fa04d90436..9e1e04000d 100644
--- a/examples/kim/in.kim-pm-query.melt
+++ b/examples/kim/in.kim-pm-query.melt
@@ -1,7 +1,7 @@
 # 3d Lennard-Jones melt
 #
 # This example requires that the KIM Portable Model (PM)
-# SW_StillingerWeber_1985_Si__MO_405512056662_005
+# `SW_StillingerWeber_1985_Si__MO_405512056662_005`
 # is installed.  This can be done with the command
 #   kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005
 # If this command does not work, you may need to setup your PATH to find the utility.
@@ -13,34 +13,34 @@
 #   source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate
 # (where you should relplace X.Y.Z with the appropriate kim-api version number).
 #
-# Or, see https://openkim.org/doc/obtaining-models for alternative options.
+# Or, see `https://openkim.org/doc/obtaining-models` for alternative options.
 #
 
-variable	x index 1
-variable	y index 1
-variable	z index 1
+variable     x index 1
+variable     y index 1
+variable     z index 1
 
-variable	xx equal 20*$x
-variable	yy equal 20*$y
-variable	zz equal 20*$z
+variable     xx equal 20*$x
+variable     yy equal 20*$y
+variable     zz equal 20*$z
 
-kim_init	SW_StillingerWeber_1985_Si__MO_405512056662_005 real
-kim_query       a0 get_lattice_constant_cubic crystal=["fcc"] species=["Si"] units=["angstrom"]
+kim          init SW_StillingerWeber_1985_Si__MO_405512056662_005 real
+kim          query a0 get_lattice_constant_cubic crystal=["fcc"] species=["Si"] units=["angstrom"]
 
-lattice		fcc ${a0}
-region		box block 0 ${xx} 0 ${yy} 0 ${zz}
-create_box	1 box
-create_atoms	1 box
+lattice      fcc ${a0}
+region       box block 0 ${xx} 0 ${yy} 0 ${zz}
+create_box   1 box
+create_atoms 1 box
 
-kim_interactions Si
+kim          interactions Si
 
-mass		1 39.95
-velocity	all create 200.0 232345 loop geom
+mass         1 39.95
+velocity     all create 200.0 232345 loop geom
 
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
+neighbor     0.3 bin
+neigh_modify delay 0 every 1 check yes
 
-fix		1 all nve
-#fix		1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
+fix          1 all nve
+#fix         1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
 
-run 		100
+run          100
diff --git a/examples/kim/in.kim-pm.melt b/examples/kim/in.kim-pm.melt
index 9959a66793..46150d8c54 100644
--- a/examples/kim/in.kim-pm.melt
+++ b/examples/kim/in.kim-pm.melt
@@ -1,7 +1,7 @@
 # 3d Lennard-Jones melt
 #
 # This example requires that the KIM Portable Model (PM)
-# SW_StillingerWeber_1985_Si__MO_405512056662_005
+# `SW_StillingerWeber_1985_Si__MO_405512056662_005`
 # is installed.  This can be done with the command
 #   kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005
 # If this command does not work, you may need to setup your PATH to find the utility.
@@ -13,33 +13,33 @@
 #   source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate
 # (where you should relplace X.Y.Z with the appropriate kim-api version number).
 #
-# Or, see https://openkim.org/doc/obtaining-models for alternative options.
+# Or, see `https://openkim.org/doc/obtaining-models` for alternative options.
 #
 
-variable	x index 1
-variable	y index 1
-variable	z index 1
+variable     x index 1
+variable     y index 1
+variable     z index 1
 
-variable	xx equal 20*$x
-variable	yy equal 20*$y
-variable	zz equal 20*$z
+variable     xx equal 20*$x
+variable     yy equal 20*$y
+variable     zz equal 20*$z
 
-kim_init	SW_StillingerWeber_1985_Si__MO_405512056662_005 real
+kim          init SW_StillingerWeber_1985_Si__MO_405512056662_005 real
 
-lattice		fcc 4.4300
-region		box block 0 ${xx} 0 ${yy} 0 ${zz}
-create_box	1 box
-create_atoms	1 box
+lattice      fcc 4.4300
+region       box block 0 ${xx} 0 ${yy} 0 ${zz}
+create_box   1 box
+create_atoms 1 box
 
-kim_interactions Si
+kim          interactions Si
 
-mass		1 39.95
-velocity	all create 200.0 232345 loop geom
+mass         1 39.95
+velocity     all create 200.0 232345 loop geom
 
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
+neighbor     0.3 bin
+neigh_modify delay 0 every 1 check yes
 
-fix		1 all nve
-#fix		1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
+fix          1 all nve
+#fix         1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
 
-run 		100
+run          100
diff --git a/examples/kim/in.kim-query b/examples/kim/in.kim-query
new file mode 100644
index 0000000000..a0d1379372
--- /dev/null
+++ b/examples/kim/in.kim-query
@@ -0,0 +1,76 @@
+# kim query example
+#
+# Requirement:
+#
+# This example requires LAMMPS is built with KIM package. A requirement for
+# the KIM package, is the KIM API library that must be downloaded from the
+# OpenKIM website and installed before LAMMPS is compiled. The 'kim query'
+# command requires the libcurl library to be installed. See the
+# `https://lammps.sandia.gov/doc/Build_extras.html#kim` doc page for further
+# details
+#
+# This example requires that the KIM Models
+# `EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005`
+# and
+# `EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000`
+# are installed.
+#
+# This can be done with the commands
+# `kim-api-collections-management install user `EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005`
+# `kim-api-collections-management install user `EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000`
+#
+# If these commands do not work, you may need to setup your PATH to find the utility.
+# If you installed the kim-api using the LAMMPS CMake build, you can do the following
+# (where the current working directory is assumed to be the LAMMPS build directory)
+#   source ./kim_build-prefix/bin/kim-api-activate
+# If you installed the kim-api using the LAMMPS Make build, you can do the following
+# (where the current working directory is assumed to be the LAMMPS src directory)
+#   source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate
+# (where you should relplace X.Y.Z with the appropriate kim-api version number).
+#
+# Or, see https://openkim.org/doc/obtaining-models for alternative options.
+#
+
+# -----------------------------------------------
+# Get an equilibrium fcc crystal lattice constant
+# -----------------------------------------------
+kim   init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal
+kim   query latconst_1 get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom]
+print "FCC lattice constant (EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005) = ${latconst_1}"
+# Get the lattice contant from a different model
+kim   query latconst_2 get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005]
+print "FCC lattice constant (EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005) = ${latconst_2}"
+clear
+
+
+# -----------------------------------------------
+# Get an equilibrium fcc crystal lattice constant
+# -----------------------------------------------
+kim   query latconst_1 get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005]
+kim   query latconst_2 get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005]
+print "FCC lattice constant (EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005)   = ${latconst_1}"
+print "FCC lattice constant (EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005) = ${latconst_2}"
+clear
+
+
+# -----------------------------------------------
+# Get an equilibrium hcp crystal lattice constant
+# -----------------------------------------------
+kim   init EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000 metal
+kim   query latconst split get_lattice_constant_hexagonal crystal=["hcp"] species=["Zr"] units=["angstrom"]
+print "HCP lattice constants = ${latconst_1}, ${latconst_2}"
+clear
+
+
+# -----------------------------------------------
+# Query for KIM models from openkim.org
+# Get all the EAM models that support Al
+# -----------------------------------------------
+kim   query model index get_available_models species=[Al] potential_type=[eam]
+label model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+print "FCC lattice constant (${model}) = ${latconst}"
+next  model
+jump  SELF model_loop
+clear
+
diff --git a/examples/kim/in.kim-sm.melt b/examples/kim/in.kim-sm.melt
index 0ee8e9a857..1c49ead229 100644
--- a/examples/kim/in.kim-sm.melt
+++ b/examples/kim/in.kim-sm.melt
@@ -1,8 +1,8 @@
 # 3d Lennard-Jones melt
 #
 # This example requires that the KIM Simulator Model (PM)
-# Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000
-# is installed.  This can be done with the command
+# `Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000`
+# is installed. This can be done with the command
 #   kim-api-collections-management install user Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000
 # If this command does not work, you may need to setup your PATH to find the utility.
 # If you installed the kim-api using the LAMMPS CMake build, you can do the following
@@ -13,33 +13,33 @@
 #   source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate
 # (where you should relplace X.Y.Z with the appropriate kim-api version number).
 #
-# See https://openkim.org/doc/obtaining-models for alternative options.
+# See `https://openkim.org/doc/obtaining-models` for alternative options.
 #
 
-variable	x index 1
-variable	y index 1
-variable	z index 1
+variable     x index 1
+variable     y index 1
+variable     z index 1
 
-variable	xx equal 20*$x
-variable	yy equal 20*$y
-variable	zz equal 20*$z
+variable     xx equal 20*$x
+variable     yy equal 20*$y
+variable     zz equal 20*$z
 
-kim_init	Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real
+kim          init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real
 
-lattice		fcc 4.4300
-region		box block 0 ${xx} 0 ${yy} 0 ${zz}
-create_box	1 box
-create_atoms	1 box
+lattice      fcc 4.4300
+region       box block 0 ${xx} 0 ${yy} 0 ${zz}
+create_box   1 box
+create_atoms 1 box
 
-kim_interactions O
+kim          interactions O
 
-mass		1 39.95
-velocity	all create 200.0 232345 loop geom
+mass         1 39.95
+velocity     all create 200.0 232345 loop geom
 
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
+neighbor     0.3 bin
+neigh_modify delay 0 every 1 check yes
 
-fix		1 all nve
-#fix		1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
+fix          1 all nve
+#fix         1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
 
-run 		100
+run          100
diff --git a/examples/kim/in.lammps.melt b/examples/kim/in.lammps.melt
index 5792f3a5db..fbedb61985 100644
--- a/examples/kim/in.lammps.melt
+++ b/examples/kim/in.lammps.melt
@@ -1,33 +1,33 @@
 # 3d Lennard-Jones melt
 
-variable	x index 1
-variable	y index 1
-variable	z index 1
+variable     x index 1
+variable     y index 1
+variable     z index 1
 
-variable	xx equal 20*$x
-variable	yy equal 20*$y
-variable	zz equal 20*$z
+variable     xx equal 20*$x
+variable     yy equal 20*$y
+variable     zz equal 20*$z
 
-units		real
+units        real
 
-lattice		fcc 4.4300
-region		box block 0 ${xx} 0 ${yy} 0 ${zz}
-create_box	1 box
-create_atoms	1 box
+lattice      fcc 4.4300
+region       box block 0 ${xx} 0 ${yy} 0 ${zz}
+create_box   1 box
+create_atoms 1 box
 
-pair_style	lj/cut 8.1500
-pair_coeff	1 1 0.0104 3.4000
+pair_style   lj/cut 8.1500
+pair_coeff   1 1 0.0104 3.4000
 
-#pair_style      kim LennardJones_Ar
-#pair_coeff      * * Ar
+#pair_style  kim LennardJones_Ar
+#pair_coeff  * * Ar
 
-mass		1 39.95
-velocity	all create 200.0 232345 loop geom
+mass         1 39.95
+velocity     all create 200.0 232345 loop geom
 
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
+neighbor     0.3 bin
+neigh_modify delay 0 every 1 check yes
 
-fix		1 all nve
-#fix		1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
+fix          1 all nve
+#fix         1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
 
-run 		100
+run          100
diff --git a/examples/kim/log.10Feb21.in.kim-ex.melt.clang.1 b/examples/kim/log.10Feb21.in.kim-ex.melt.clang.1
new file mode 100644
index 0000000000..da76a296a9
--- /dev/null
+++ b/examples/kim/log.10Feb21.in.kim-ex.melt.clang.1
@@ -0,0 +1,127 @@
+LAMMPS (10 Feb 2021)
+# 3d Lennard-Jones melt
+#
+# This example requires that the example models provided with
+# the kim-api package are installed.  see the `./lib/kim/README` or
+# `./lib/kim/Install.py` files for details on how to install these
+# example models.
+#
+
+variable     x index 1
+variable     y index 1
+variable     z index 1
+
+variable     xx equal 20*$x
+variable     xx equal 20*1
+variable     yy equal 20*$y
+variable     yy equal 20*1
+variable     zz equal 20*$z
+variable     zz equal 20*1
+
+kim          init LennardJones_Ar real
+#=== BEGIN kim init ==========================================
+units real
+neighbor 2.0 bin   # Angstroms
+timestep 1.0       # femtoseconds
+
+This model has No mutable parameters.
+#=== END kim init ============================================
+
+
+lattice      fcc 4.4300
+Lattice spacing in x,y,z = 4.4300000 4.4300000 4.4300000
+region       box block 0 ${xx} 0 ${yy} 0 ${zz}
+region       box block 0 20 0 ${yy} 0 ${zz}
+region       box block 0 20 0 20 0 ${zz}
+region       box block 0 20 0 20 0 20
+create_box   1 box
+Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (88.600000 88.600000 88.600000)
+  1 by 1 by 1 MPI processor grid
+create_atoms 1 box
+Created 32000 atoms
+  create_atoms CPU = 0.003 seconds
+
+kim          interactions Ar
+#=== BEGIN kim interactions ==================================
+pair_style kim LennardJones_Ar
+WARNING: KIM Model does not provide 'partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1153)
+WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1159)
+pair_coeff * * Ar
+#=== END kim interactions ====================================
+
+
+mass         1 39.95
+velocity     all create 200.0 232345 loop geom
+
+neighbor     0.3 bin
+neigh_modify delay 0 every 1 check yes
+
+fix          1 all nve
+#fix         1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
+
+run          100
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6
+
+@Article{tadmor:elliott:2011,
+ author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
+ title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
+ journal = {{JOM}},
+ year =    2011,
+ volume =  63,
+ number =  17,
+ pages =   {17},
+ doi =     {10.1007/s11837-011-0102-6}
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 8.45
+  ghost atom cutoff = 8.45
+  binsize = 4.225, bins = 21 21 21
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair kim, perpetual
+      attributes: full, newton off, cut 8.450000000000001
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 28.12 | 28.12 | 28.12 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0          200    145069.63            0    164146.22    128015.94 
+     100    95.179703    154939.42            0    164017.94    131602.75 
+Loop time of 2.85673 on 1 procs for 100 steps with 32000 atoms
+
+Performance: 3.024 ns/day, 7.935 hours/ns, 35.005 timesteps/s
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 2.4805     | 2.4805     | 2.4805     |   0.0 | 86.83
+Neigh   | 0.32948    | 0.32948    | 0.32948    |   0.0 | 11.53
+Comm    | 0.012038   | 0.012038   | 0.012038   |   0.0 |  0.42
+Output  | 7.4e-05    | 7.4e-05    | 7.4e-05    |   0.0 |  0.00
+Modify  | 0.023745   | 0.023745   | 0.023745   |   0.0 |  0.83
+Other   |            | 0.01084    |            |       |  0.38
+
+Nlocal:        32000.0 ave       32000 max       32000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:        19911.0 ave       19911 max       19911 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:         0.00000 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:  4.25375e+06 ave 4.25375e+06 max 4.25375e+06 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 4253750
+Ave neighs/atom = 132.92969
+Neighbor list builds = 3
+Dangerous builds = 0
+Total wall time: 0:00:02
diff --git a/examples/kim/log.10Feb21.in.kim-ex.melt.clang.4 b/examples/kim/log.10Feb21.in.kim-ex.melt.clang.4
new file mode 100644
index 0000000000..a8f730af56
--- /dev/null
+++ b/examples/kim/log.10Feb21.in.kim-ex.melt.clang.4
@@ -0,0 +1,127 @@
+LAMMPS (10 Feb 2021)
+# 3d Lennard-Jones melt
+#
+# This example requires that the example models provided with
+# the kim-api package are installed.  see the `./lib/kim/README` or
+# `./lib/kim/Install.py` files for details on how to install these
+# example models.
+#
+
+variable     x index 1
+variable     y index 1
+variable     z index 1
+
+variable     xx equal 20*$x
+variable     xx equal 20*1
+variable     yy equal 20*$y
+variable     yy equal 20*1
+variable     zz equal 20*$z
+variable     zz equal 20*1
+
+kim          init LennardJones_Ar real
+#=== BEGIN kim init ==========================================
+units real
+neighbor 2.0 bin   # Angstroms
+timestep 1.0       # femtoseconds
+
+This model has No mutable parameters.
+#=== END kim init ============================================
+
+
+lattice      fcc 4.4300
+Lattice spacing in x,y,z = 4.4300000 4.4300000 4.4300000
+region       box block 0 ${xx} 0 ${yy} 0 ${zz}
+region       box block 0 20 0 ${yy} 0 ${zz}
+region       box block 0 20 0 20 0 ${zz}
+region       box block 0 20 0 20 0 20
+create_box   1 box
+Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (88.600000 88.600000 88.600000)
+  1 by 2 by 2 MPI processor grid
+create_atoms 1 box
+Created 32000 atoms
+  create_atoms CPU = 0.001 seconds
+
+kim          interactions Ar
+#=== BEGIN kim interactions ==================================
+pair_style kim LennardJones_Ar
+WARNING: KIM Model does not provide 'partialParticleEnergy'; energy per atom will be zero (src/KIM/pair_kim.cpp:1153)
+WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1159)
+pair_coeff * * Ar
+#=== END kim interactions ====================================
+
+
+mass         1 39.95
+velocity     all create 200.0 232345 loop geom
+
+neighbor     0.3 bin
+neigh_modify delay 0 every 1 check yes
+
+fix          1 all nve
+#fix         1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
+
+run          100
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6
+
+@Article{tadmor:elliott:2011,
+ author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
+ title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
+ journal = {{JOM}},
+ year =    2011,
+ volume =  63,
+ number =  17,
+ pages =   {17},
+ doi =     {10.1007/s11837-011-0102-6}
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 8.45
+  ghost atom cutoff = 8.45
+  binsize = 4.225, bins = 21 21 21
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair kim, perpetual
+      attributes: full, newton off, cut 8.450000000000001
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 9.791 | 9.791 | 9.791 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0          200    145069.63            0    164146.22    128015.94 
+     100    95.179703    154939.42            0    164017.94    131602.75 
+Loop time of 0.843382 on 4 procs for 100 steps with 32000 atoms
+
+Performance: 10.244 ns/day, 2.343 hours/ns, 118.570 timesteps/s
+99.8% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.71505    | 0.71942    | 0.72345    |   0.4 | 85.30
+Neigh   | 0.089886   | 0.090153   | 0.090611   |   0.1 | 10.69
+Comm    | 0.016342   | 0.020141   | 0.024546   |   2.5 |  2.39
+Output  | 2.4e-05    | 2.625e-05  | 3.2e-05    |   0.0 |  0.00
+Modify  | 0.008197   | 0.0083267  | 0.008504   |   0.1 |  0.99
+Other   |            | 0.005318   |            |       |  0.63
+
+Nlocal:        8000.00 ave        8018 max        7967 min
+Histogram: 1 0 0 0 0 0 1 0 0 2
+Nghost:        9131.00 ave        9164 max        9113 min
+Histogram: 2 0 0 1 0 0 0 0 0 1
+Neighs:         0.00000 ave           0 max           0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:  1.06344e+06 ave 1.06594e+06 max 1.05881e+06 min
+Histogram: 1 0 0 0 0 0 1 0 0 2
+
+Total # of neighbors = 4253750
+Ave neighs/atom = 132.92969
+Neighbor list builds = 3
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/kim/log.10Feb21.in.kim-pm-property.clang.1 b/examples/kim/log.10Feb21.in.kim-pm-property.clang.1
new file mode 100644
index 0000000000..6cd2f12ac1
--- /dev/null
+++ b/examples/kim/log.10Feb21.in.kim-pm-property.clang.1
@@ -0,0 +1,238 @@
+LAMMPS (10 Feb 2021)
+# kim property example
+#
+# For detailed information of this example please refer to:
+# `https://openkim.org/doc/evaluation/tutorial-lammps/`
+#
+# Description:
+#
+# This example is designed to calculate the cohesive energy corresponding to
+# the equilibrium FCC lattice constant for
+# `LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_004` model for
+# argon. The material properties computed in LAMMPS are represented as a
+# standard KIM property instance format. (See
+# `https://openkim.org/doc/schema/properties-framework/` and
+# `https://lammps.sandia.gov/doc/kim_commands.html` for further details).
+# Then the created property instance is written to a file named `results.edn`
+# using the `kim property dump` command.
+#
+# Requirement:
+#
+# This example requires LAMMPS built with the Python 3.6 or later package
+# installed. See the `https://lammps.sandia.gov/doc/python.html` doc page for
+# more info on building LAMMPS with the version of Python on your system.
+# After successfully building LAMMPS with Python, you need to install the
+# kim-property Python package, See the
+# `https://lammps.sandia.gov/doc/Build_extras.html#kim` doc page for
+# further details.
+#
+# This example requires that the KIM Portable Model (PM)
+# `LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_004`
+# is installed.  This can be done with the command
+#   kim-api-collections-management install user LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_004
+# If this command does not work, you may need to setup your PATH to find the utility.
+# If you installed the kim-api using the LAMMPS CMake build, you can do the following
+# (where the current working directory is assumed to be the LAMMPS build directory)
+#   source ./kim_build-prefix/bin/kim-api-activate
+# If you installed the kim-api using the LAMMPS Make build, you can do the following
+# (where the current working directory is assumed to be the LAMMPS src directory)
+#   source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate
+# (where you should relplace X.Y.Z with the appropriate kim-api version number).
+#
+# Or, see `https://openkim.org/doc/obtaining-models` for alternative options.
+#
+
+# Initialize interatomic potential (KIM model) and units
+atom_style atomic
+
+# Set the OpenKIM model that will be used
+kim init LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_004 metal
+#=== BEGIN kim init ==========================================
+units metal
+neighbor 2.0 bin   # Angstroms
+timestep 1.0e-3    # picoseconds
+
+This model has 3 mutable parameters. 
+ No.      | Parameter name     | data type  | extent
+-----------------------------------------------------
+ 1        | cutoff             | "Double"   | 1
+ 2        | epsilon            | "Double"   | 1
+ 3        | sigma              | "Double"   | 1
+#=== END kim init ============================================
+
+
+# the equilibrium lattice constant for the fcc structure
+variable lattice_constant equal 5.248509056866169
+
+# Periodic boundary conditions along all three dimensions
+boundary p p p
+
+# Create an FCC lattice with the lattice spacing
+# using a single conventional (orthogonal) unit cell
+lattice      fcc ${lattice_constant}
+lattice      fcc 5.24850905686617
+Lattice spacing in x,y,z = 5.2485091 5.2485091 5.2485091
+region box   block 0 1 0 1 0 1 units lattice
+create_box   1 box
+Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.2485091 5.2485091 5.2485091)
+  1 by 1 by 1 MPI processor grid
+create_atoms 1 box
+Created 4 atoms
+  create_atoms CPU = 0.000 seconds
+mass         1 39.948
+
+# Specify the KIM interactions
+kim interactions Ar
+#=== BEGIN kim interactions ==================================
+pair_style kim LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_004
+pair_coeff * * Ar
+#=== END kim interactions ====================================
+
+
+# Compute energy
+run 0
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6
+
+@Article{tadmor:elliott:2011,
+ author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
+ title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
+ journal = {{JOM}},
+ year =    2011,
+ volume =  63,
+ number =  17,
+ pages =   {17},
+ doi =     {10.1007/s11837-011-0102-6}
+}
+
+- OpenKIM potential: https://openkim.org/cite/MO_126566794224_004#item-citation
+
+@Comment
+{
+\documentclass{article}
+\usepackage{url}
+\begin{document}
+This Model originally published in \cite{MO_126566794224_004a} is archived in OpenKIM~\cite{MO_126566794224_004, MD_498634107543_004, tadmor:elliott:2011, elliott:tadmor:2011}.
+\bibliographystyle{vancouver}
+\bibliography{kimcite-MO_126566794224_004.bib}
+\end{document}
+}
+
+@Misc{MO_126566794224_004,
+  author       = {Ellad Tadmor},
+  title        = {{L}ennard-{J}ones model (shifted) for {A}r with parameters from {B}ernardes (1958) (medium precision cutoff) v004},
+  doi          = {10.25950/9f98b989},
+  howpublished = {OpenKIM, \url{https://doi.org/10.25950/9f98b989}},
+  keywords     = {OpenKIM, Model, MO_126566794224_004},
+  publisher    = {OpenKIM},
+  year         = 2020,
+}
+
+@Misc{MD_498634107543_004,
+  author       = {Ellad Tadmor},
+  title        = {{D}river for the {L}ennard-{J}ones model uniformly shifted to have zero energy at the cutoff radius v004},
+  doi          = {10.25950/bdffd6a6},
+  howpublished = {OpenKIM, \url{https://doi.org/10.25950/9f98b989}},
+  keywords     = {OpenKIM, Model Driver, MD_498634107543_004},
+  publisher    = {OpenKIM},
+  year         = 2020,
+}
+
+@Article{tadmor:elliott:2011,
+  author    = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
+  title     = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
+  journal   = {{JOM}},
+  year      = {2011},
+  volume    = {63},
+  number    = {7},
+  pages     = {17},
+  doi       = {10.1007/s11837-011-0102-6},
+}
+
+@Misc{elliott:tadmor:2011,
+  author       = {Ryan S. Elliott and Ellad B. Tadmor},
+  title        = {{K}nowledgebase of {I}nteratomic {M}odels ({KIM}) Application Programming Interface ({API})},
+  howpublished = {\url{https://openkim.org/kim-api}},
+  publisher    = {OpenKIM},
+  year         = 2011,
+  doi          = {10.25950/ff8f563a},
+}
+
+@Article{MO_126566794224_004a,
+  author = {Newton Bernardes},
+  doi = {10.1103/PhysRev.112.1534},
+  issue = {5},
+  journal = {Physical Review},
+  pages = {1534--1539},
+  publisher = {American Physical Society},
+  title = {Theory of Solid {N}e, {A}, {K}r, and {X}e at 0{K}},
+  volume = {112},
+  year = {1958},
+}
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 15.5
+  ghost atom cutoff = 15.5
+  binsize = 7.75, bins = 1 1 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair kim, perpetual
+      attributes: full, newton off, cut 15.5
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.119 | 3.119 | 3.119 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0            0  -0.34602203            0  -0.34602203 0.00061471244 
+Loop time of 3e-05 on 1 procs for 0 steps with 4 atoms
+
+3.3% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 3e-05      |            |       |100.00
+
+Nlocal:        4.00000 ave           4 max           4 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:        1094.00 ave        1094 max        1094 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:         0.00000 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:      1712.00 ave        1712 max        1712 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 1712
+Ave neighs/atom = 428.00000
+Neighbor list builds = 0
+Dangerous builds = 0
+
+# Get cohesive energy
+variable natoms       equal "count(all)"
+variable ecohesive    equal "-pe/v_natoms"
+
+# Create a property instance
+kim property create 1 cohesive-potential-energy-cubic-crystal
+#=== kim property ===========================================
+
+# Set all the key-value pairs for this property instance
+kim property modify 1 key short-name source-value 1 fcc                                                key species source-value 1 Ar                                                    key a source-value ${lattice_constant}                                                 source-unit angstrom                                                       key basis-atom-coordinates source-value 1 1:3 0.0 0.0 0.0                                                   source-value 2 1:3 0.0 0.5 0.5                                                   source-value 3 1:3 0.5 0.0 0.5                                                   source-value 4 1:3 0.5 0.5 0.0                        key space-group source-value Fm-3m                                               key cohesive-potential-energy source-value ${ecohesive}                                                        source-unit eV
+kim property modify 1 key short-name source-value 1 fcc                                                key species source-value 1 Ar                                                    key a source-value 5.24850905686617                                                 source-unit angstrom                                                       key basis-atom-coordinates source-value 1 1:3 0.0 0.0 0.0                                                   source-value 2 1:3 0.0 0.5 0.5                                                   source-value 3 1:3 0.5 0.0 0.5                                                   source-value 4 1:3 0.5 0.5 0.0                        key space-group source-value Fm-3m                                               key cohesive-potential-energy source-value ${ecohesive}                                                        source-unit eV
+kim property modify 1 key short-name source-value 1 fcc                                                key species source-value 1 Ar                                                    key a source-value 5.24850905686617                                                 source-unit angstrom                                                       key basis-atom-coordinates source-value 1 1:3 0.0 0.0 0.0                                                   source-value 2 1:3 0.0 0.5 0.5                                                   source-value 3 1:3 0.5 0.0 0.5                                                   source-value 4 1:3 0.5 0.5 0.0                        key space-group source-value Fm-3m                                               key cohesive-potential-energy source-value 0.0865055084950546                                                        source-unit eV
+#=== kim property ===========================================
+
+# Dump the results in a file
+kim property dump "results.edn"
+#=== kim property ===========================================
+Total wall time: 0:00:00
diff --git a/examples/kim/log.10Feb21.in.kim-pm-property.clang.4 b/examples/kim/log.10Feb21.in.kim-pm-property.clang.4
new file mode 100644
index 0000000000..0270896de1
--- /dev/null
+++ b/examples/kim/log.10Feb21.in.kim-pm-property.clang.4
@@ -0,0 +1,238 @@
+LAMMPS (10 Feb 2021)
+# kim property example
+#
+# For detailed information of this example please refer to:
+# `https://openkim.org/doc/evaluation/tutorial-lammps/`
+#
+# Description:
+#
+# This example is designed to calculate the cohesive energy corresponding to
+# the equilibrium FCC lattice constant for
+# `LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_004` model for
+# argon. The material properties computed in LAMMPS are represented as a
+# standard KIM property instance format. (See
+# `https://openkim.org/doc/schema/properties-framework/` and
+# `https://lammps.sandia.gov/doc/kim_commands.html` for further details).
+# Then the created property instance is written to a file named `results.edn`
+# using the `kim property dump` command.
+#
+# Requirement:
+#
+# This example requires LAMMPS built with the Python 3.6 or later package
+# installed. See the `https://lammps.sandia.gov/doc/python.html` doc page for
+# more info on building LAMMPS with the version of Python on your system.
+# After successfully building LAMMPS with Python, you need to install the
+# kim-property Python package, See the
+# `https://lammps.sandia.gov/doc/Build_extras.html#kim` doc page for
+# further details.
+#
+# This example requires that the KIM Portable Model (PM)
+# `LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_004`
+# is installed.  This can be done with the command
+#   kim-api-collections-management install user LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_004
+# If this command does not work, you may need to setup your PATH to find the utility.
+# If you installed the kim-api using the LAMMPS CMake build, you can do the following
+# (where the current working directory is assumed to be the LAMMPS build directory)
+#   source ./kim_build-prefix/bin/kim-api-activate
+# If you installed the kim-api using the LAMMPS Make build, you can do the following
+# (where the current working directory is assumed to be the LAMMPS src directory)
+#   source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate
+# (where you should relplace X.Y.Z with the appropriate kim-api version number).
+#
+# Or, see `https://openkim.org/doc/obtaining-models` for alternative options.
+#
+
+# Initialize interatomic potential (KIM model) and units
+atom_style atomic
+
+# Set the OpenKIM model that will be used
+kim init LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_004 metal
+#=== BEGIN kim init ==========================================
+units metal
+neighbor 2.0 bin   # Angstroms
+timestep 1.0e-3    # picoseconds
+
+This model has 3 mutable parameters. 
+ No.      | Parameter name     | data type  | extent
+-----------------------------------------------------
+ 1        | cutoff             | "Double"   | 1
+ 2        | epsilon            | "Double"   | 1
+ 3        | sigma              | "Double"   | 1
+#=== END kim init ============================================
+
+
+# the equilibrium lattice constant for the fcc structure
+variable lattice_constant equal 5.248509056866169
+
+# Periodic boundary conditions along all three dimensions
+boundary p p p
+
+# Create an FCC lattice with the lattice spacing
+# using a single conventional (orthogonal) unit cell
+lattice      fcc ${lattice_constant}
+lattice      fcc 5.24850905686617
+Lattice spacing in x,y,z = 5.2485091 5.2485091 5.2485091
+region box   block 0 1 0 1 0 1 units lattice
+create_box   1 box
+Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (5.2485091 5.2485091 5.2485091)
+  1 by 2 by 2 MPI processor grid
+create_atoms 1 box
+Created 4 atoms
+  create_atoms CPU = 0.001 seconds
+mass         1 39.948
+
+# Specify the KIM interactions
+kim interactions Ar
+#=== BEGIN kim interactions ==================================
+pair_style kim LJ_Shifted_Bernardes_1958MedCutoff_Ar__MO_126566794224_004
+pair_coeff * * Ar
+#=== END kim interactions ====================================
+
+
+# Compute energy
+run 0
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6
+
+@Article{tadmor:elliott:2011,
+ author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
+ title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
+ journal = {{JOM}},
+ year =    2011,
+ volume =  63,
+ number =  17,
+ pages =   {17},
+ doi =     {10.1007/s11837-011-0102-6}
+}
+
+- OpenKIM potential: https://openkim.org/cite/MO_126566794224_004#item-citation
+
+@Comment
+{
+\documentclass{article}
+\usepackage{url}
+\begin{document}
+This Model originally published in \cite{MO_126566794224_004a} is archived in OpenKIM~\cite{MO_126566794224_004, MD_498634107543_004, tadmor:elliott:2011, elliott:tadmor:2011}.
+\bibliographystyle{vancouver}
+\bibliography{kimcite-MO_126566794224_004.bib}
+\end{document}
+}
+
+@Misc{MO_126566794224_004,
+  author       = {Ellad Tadmor},
+  title        = {{L}ennard-{J}ones model (shifted) for {A}r with parameters from {B}ernardes (1958) (medium precision cutoff) v004},
+  doi          = {10.25950/9f98b989},
+  howpublished = {OpenKIM, \url{https://doi.org/10.25950/9f98b989}},
+  keywords     = {OpenKIM, Model, MO_126566794224_004},
+  publisher    = {OpenKIM},
+  year         = 2020,
+}
+
+@Misc{MD_498634107543_004,
+  author       = {Ellad Tadmor},
+  title        = {{D}river for the {L}ennard-{J}ones model uniformly shifted to have zero energy at the cutoff radius v004},
+  doi          = {10.25950/bdffd6a6},
+  howpublished = {OpenKIM, \url{https://doi.org/10.25950/9f98b989}},
+  keywords     = {OpenKIM, Model Driver, MD_498634107543_004},
+  publisher    = {OpenKIM},
+  year         = 2020,
+}
+
+@Article{tadmor:elliott:2011,
+  author    = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
+  title     = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
+  journal   = {{JOM}},
+  year      = {2011},
+  volume    = {63},
+  number    = {7},
+  pages     = {17},
+  doi       = {10.1007/s11837-011-0102-6},
+}
+
+@Misc{elliott:tadmor:2011,
+  author       = {Ryan S. Elliott and Ellad B. Tadmor},
+  title        = {{K}nowledgebase of {I}nteratomic {M}odels ({KIM}) Application Programming Interface ({API})},
+  howpublished = {\url{https://openkim.org/kim-api}},
+  publisher    = {OpenKIM},
+  year         = 2011,
+  doi          = {10.25950/ff8f563a},
+}
+
+@Article{MO_126566794224_004a,
+  author = {Newton Bernardes},
+  doi = {10.1103/PhysRev.112.1534},
+  issue = {5},
+  journal = {Physical Review},
+  pages = {1534--1539},
+  publisher = {American Physical Society},
+  title = {Theory of Solid {N}e, {A}, {K}r, and {X}e at 0{K}},
+  volume = {112},
+  year = {1958},
+}
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Neighbor list info ...
+  update every 1 steps, delay 10 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 15.5
+  ghost atom cutoff = 15.5
+  binsize = 7.75, bins = 1 1 1
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair kim, perpetual
+      attributes: full, newton off, cut 15.5
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.165 | 3.165 | 3.165 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0            0  -0.34602203            0  -0.34602203 0.00061471244 
+Loop time of 1.5e-06 on 4 procs for 0 steps with 4 atoms
+
+100.0% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0          | 0          | 0          |   0.0 |  0.00
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0          | 0          | 0          |   0.0 |  0.00
+Output  | 0          | 0          | 0          |   0.0 |  0.00
+Modify  | 0          | 0          | 0          |   0.0 |  0.00
+Other   |            | 1.5e-06    |            |       |100.00
+
+Nlocal:        1.00000 ave           1 max           1 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost:        935.000 ave         935 max         935 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Neighs:         0.00000 ave           0 max           0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:      428.000 ave         428 max         428 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 1712
+Ave neighs/atom = 428.00000
+Neighbor list builds = 0
+Dangerous builds = 0
+
+# Get cohesive energy
+variable natoms       equal "count(all)"
+variable ecohesive    equal "-pe/v_natoms"
+
+# Create a property instance
+kim property create 1 cohesive-potential-energy-cubic-crystal
+#=== kim property ===========================================
+
+# Set all the key-value pairs for this property instance
+kim property modify 1 key short-name source-value 1 fcc                                                key species source-value 1 Ar                                                    key a source-value ${lattice_constant}                                                 source-unit angstrom                                                       key basis-atom-coordinates source-value 1 1:3 0.0 0.0 0.0                                                   source-value 2 1:3 0.0 0.5 0.5                                                   source-value 3 1:3 0.5 0.0 0.5                                                   source-value 4 1:3 0.5 0.5 0.0                        key space-group source-value Fm-3m                                               key cohesive-potential-energy source-value ${ecohesive}                                                        source-unit eV
+kim property modify 1 key short-name source-value 1 fcc                                                key species source-value 1 Ar                                                    key a source-value 5.24850905686617                                                 source-unit angstrom                                                       key basis-atom-coordinates source-value 1 1:3 0.0 0.0 0.0                                                   source-value 2 1:3 0.0 0.5 0.5                                                   source-value 3 1:3 0.5 0.0 0.5                                                   source-value 4 1:3 0.5 0.5 0.0                        key space-group source-value Fm-3m                                               key cohesive-potential-energy source-value ${ecohesive}                                                        source-unit eV
+kim property modify 1 key short-name source-value 1 fcc                                                key species source-value 1 Ar                                                    key a source-value 5.24850905686617                                                 source-unit angstrom                                                       key basis-atom-coordinates source-value 1 1:3 0.0 0.0 0.0                                                   source-value 2 1:3 0.0 0.5 0.5                                                   source-value 3 1:3 0.5 0.0 0.5                                                   source-value 4 1:3 0.5 0.5 0.0                        key space-group source-value Fm-3m                                               key cohesive-potential-energy source-value 0.0865055084950538                                                        source-unit eV
+#=== kim property ===========================================
+
+# Dump the results in a file
+kim property dump "results.edn"
+#=== kim property ===========================================
+Total wall time: 0:00:00
diff --git a/examples/kim/log.10Feb21.in.kim-pm-query.melt.clang.1 b/examples/kim/log.10Feb21.in.kim-pm-query.melt.clang.1
new file mode 100644
index 0000000000..97e81df03e
--- /dev/null
+++ b/examples/kim/log.10Feb21.in.kim-pm-query.melt.clang.1
@@ -0,0 +1,238 @@
+LAMMPS (10 Feb 2021)
+# 3d Lennard-Jones melt
+#
+# This example requires that the KIM Portable Model (PM)
+# `SW_StillingerWeber_1985_Si__MO_405512056662_005`
+# is installed.  This can be done with the command
+#   kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005
+# If this command does not work, you may need to setup your PATH to find the utility.
+# If you installed the kim-api using the LAMMPS CMake build, you can do the following
+# (where the current working directory is assumed to be the LAMMPS build directory)
+#   source ./kim_build-prefix/bin/kim-api-activate
+# If you installed the kim-api using the LAMMPS Make build, you can do the following
+# (where the current working directory is assumed to be the LAMMPS src directory)
+#   source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate
+# (where you should relplace X.Y.Z with the appropriate kim-api version number).
+#
+# Or, see `https://openkim.org/doc/obtaining-models` for alternative options.
+#
+
+variable     x index 1
+variable     y index 1
+variable     z index 1
+
+variable     xx equal 20*$x
+variable     xx equal 20*1
+variable     yy equal 20*$y
+variable     yy equal 20*1
+variable     zz equal 20*$z
+variable     zz equal 20*1
+
+kim          init SW_StillingerWeber_1985_Si__MO_405512056662_005 real
+#=== BEGIN kim init ==========================================
+units real
+neighbor 2.0 bin   # Angstroms
+timestep 1.0       # femtoseconds
+
+This model has 9 mutable parameters. 
+ No.      | Parameter name     | data type  | extent
+-----------------------------------------------------
+ 1        | A                  | "Double"   | 1
+ 2        | B                  | "Double"   | 1
+ 3        | p                  | "Double"   | 1
+ 4        | q                  | "Double"   | 1
+ 5        | sigma              | "Double"   | 1
+ 6        | gamma              | "Double"   | 1
+ 7        | cutoff             | "Double"   | 1
+ 8        | lambda             | "Double"   | 1
+ 9        | costheta0          | "Double"   | 1
+#=== END kim init ============================================
+
+kim          query a0 get_lattice_constant_cubic crystal=["fcc"] species=["Si"] units=["angstrom"]
+#=== BEGIN kim-query =========================================
+variable a0 string "4.146581932902336"
+#=== END kim-query ===========================================
+
+
+lattice      fcc ${a0}
+lattice      fcc 4.146581932902336
+Lattice spacing in x,y,z = 4.1465819 4.1465819 4.1465819
+region       box block 0 ${xx} 0 ${yy} 0 ${zz}
+region       box block 0 20 0 ${yy} 0 ${zz}
+region       box block 0 20 0 20 0 ${zz}
+region       box block 0 20 0 20 0 20
+create_box   1 box
+Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (82.931639 82.931639 82.931639)
+  1 by 1 by 1 MPI processor grid
+create_atoms 1 box
+Created 32000 atoms
+  create_atoms CPU = 0.004 seconds
+
+kim          interactions Si
+#=== BEGIN kim interactions ==================================
+pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005
+pair_coeff * * Si
+#=== END kim interactions ====================================
+
+
+mass         1 39.95
+velocity     all create 200.0 232345 loop geom
+
+neighbor     0.3 bin
+neigh_modify delay 0 every 1 check yes
+
+fix          1 all nve
+#fix         1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
+
+run          100
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6
+
+@Article{tadmor:elliott:2011,
+ author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
+ title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
+ journal = {{JOM}},
+ year =    2011,
+ volume =  63,
+ number =  17,
+ pages =   {17},
+ doi =     {10.1007/s11837-011-0102-6}
+}
+
+- OpenKIM potential: https://openkim.org/cite/MO_405512056662_005#item-citation
+
+@Comment
+{
+\documentclass{article}
+\usepackage{url}
+\begin{document}
+This Model originally published in \cite{MO_405512056662_005a, MO_405512056662_005b} is archived in OpenKIM~\cite{MO_405512056662_005, MD_335816936951_004, tadmor:elliott:2011, elliott:tadmor:2011}.
+\bibliographystyle{vancouver}
+\bibliography{kimcite-MO_405512056662_005.bib}
+\end{document}
+}
+
+@Misc{MO_405512056662_005,
+  author       = {Amit K Singh},
+  title        = {{S}tillinger-{W}eber potential for {S}i due to {S}tillinger and {W}eber (1985) v005},
+  doi          = {10.25950/c74b293f},
+  howpublished = {OpenKIM, \url{https://doi.org/10.25950/c74b293f}},
+  keywords     = {OpenKIM, Model, MO_405512056662_005},
+  publisher    = {OpenKIM},
+  year         = 2018,
+}
+
+@Misc{MD_335816936951_004,
+  author       = {Mingjian Wen},
+  title        = {{S}tillinger-{W}eber ({SW}) {M}odel {D}river v004},
+  doi          = {10.25950/f3abd2d6},
+  howpublished = {OpenKIM, \url{https://doi.org/10.25950/c74b293f}},
+  keywords     = {OpenKIM, Model Driver, MD_335816936951_004},
+  publisher    = {OpenKIM},
+  year         = 2018,
+}
+
+@Article{tadmor:elliott:2011,
+  author    = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
+  title     = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
+  journal   = {{JOM}},
+  year      = {2011},
+  volume    = {63},
+  number    = {7},
+  pages     = {17},
+  doi       = {10.1007/s11837-011-0102-6},
+}
+
+@Misc{elliott:tadmor:2011,
+  author       = {Ryan S. Elliott and Ellad B. Tadmor},
+  title        = {{K}nowledgebase of {I}nteratomic {M}odels ({KIM}) Application Programming Interface ({API})},
+  howpublished = {\url{https://openkim.org/kim-api}},
+  publisher    = {OpenKIM},
+  year         = 2011,
+  doi          = {10.25950/ff8f563a},
+}
+
+@Article{MO_405512056662_005a,
+  author = {Stillinger, Frank H. and Weber, Thomas A.},
+  doi = {10.1103/PhysRevB.31.5262},
+  issue = {8},
+  journal = {Physical Review B},
+  month = {Apr},
+  pages = {5262--5271},
+  publisher = {American Physical Society},
+  title = {Computer simulation of local order in condensed phases of silicon},
+  volume = {31},
+  year = {1985},
+}
+
+@Book{MO_405512056662_005b,
+  author = {Tadmor, Ellad B. and Miller, Ronald E.},
+  doi = {10.1017/CBO9781139003582},
+  publisher = {Cambridge University Press},
+  title = {Modeling Materials: {C}ontinuum, Atomistic and Multiscale Techniques},
+  year = {2011},
+}
+- OpenKIM query: https://doi.org/10.1063/5.0014267
+
+@Article{karls:bierbaum:2020,
+ author = {D. S. Karls and M. Bierbaum and A. A. Alemi and R. S. Elliott and J. P. Sethna and E. B. Tadmor},
+ title = {The {O}pen{KIM} processing pipeline: {A} cloud-based automatic material property computation engine},
+ journal = {{T}he {J}ournal of {C}hemical {P}hysics},
+ year =    2020,
+ volume =  153,
+ number =  6,
+ pages =   {064104},
+ doi =     {10.1063/5.0014267}
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 4.07118
+  ghost atom cutoff = 4.07118
+  binsize = 2.03559, bins = 41 41 41
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair kim, perpetual
+      attributes: full, newton off, cut 4.07118
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 10.36 | 10.36 | 10.36 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0          200   -126084.25            0   -107007.66    1528.8768 
+     100    94.450495   -116016.03            0   -107007.07    2282.2685 
+Loop time of 18.2008 on 1 procs for 100 steps with 32000 atoms
+
+Performance: 0.475 ns/day, 50.558 hours/ns, 5.494 timesteps/s
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 18.058     | 18.058     | 18.058     |   0.0 | 99.21
+Neigh   | 0.097367   | 0.097367   | 0.097367   |   0.0 |  0.53
+Comm    | 0.009271   | 0.009271   | 0.009271   |   0.0 |  0.05
+Output  | 6.1e-05    | 6.1e-05    | 6.1e-05    |   0.0 |  0.00
+Modify  | 0.025469   | 0.025469   | 0.025469   |   0.0 |  0.14
+Other   |            | 0.01084    |            |       |  0.06
+
+Nlocal:        32000.0 ave       32000 max       32000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:        9667.00 ave        9667 max        9667 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:         0.00000 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:      450192.0 ave      450192 max      450192 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 450192
+Ave neighs/atom = 14.068500
+Neighbor list builds = 3
+Dangerous builds = 0
+Total wall time: 0:00:21
diff --git a/examples/kim/log.10Feb21.in.kim-pm-query.melt.clang.4 b/examples/kim/log.10Feb21.in.kim-pm-query.melt.clang.4
new file mode 100644
index 0000000000..d0940920d9
--- /dev/null
+++ b/examples/kim/log.10Feb21.in.kim-pm-query.melt.clang.4
@@ -0,0 +1,238 @@
+LAMMPS (10 Feb 2021)
+# 3d Lennard-Jones melt
+#
+# This example requires that the KIM Portable Model (PM)
+# `SW_StillingerWeber_1985_Si__MO_405512056662_005`
+# is installed.  This can be done with the command
+#   kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005
+# If this command does not work, you may need to setup your PATH to find the utility.
+# If you installed the kim-api using the LAMMPS CMake build, you can do the following
+# (where the current working directory is assumed to be the LAMMPS build directory)
+#   source ./kim_build-prefix/bin/kim-api-activate
+# If you installed the kim-api using the LAMMPS Make build, you can do the following
+# (where the current working directory is assumed to be the LAMMPS src directory)
+#   source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate
+# (where you should relplace X.Y.Z with the appropriate kim-api version number).
+#
+# Or, see `https://openkim.org/doc/obtaining-models` for alternative options.
+#
+
+variable     x index 1
+variable     y index 1
+variable     z index 1
+
+variable     xx equal 20*$x
+variable     xx equal 20*1
+variable     yy equal 20*$y
+variable     yy equal 20*1
+variable     zz equal 20*$z
+variable     zz equal 20*1
+
+kim          init SW_StillingerWeber_1985_Si__MO_405512056662_005 real
+#=== BEGIN kim init ==========================================
+units real
+neighbor 2.0 bin   # Angstroms
+timestep 1.0       # femtoseconds
+
+This model has 9 mutable parameters. 
+ No.      | Parameter name     | data type  | extent
+-----------------------------------------------------
+ 1        | A                  | "Double"   | 1
+ 2        | B                  | "Double"   | 1
+ 3        | p                  | "Double"   | 1
+ 4        | q                  | "Double"   | 1
+ 5        | sigma              | "Double"   | 1
+ 6        | gamma              | "Double"   | 1
+ 7        | cutoff             | "Double"   | 1
+ 8        | lambda             | "Double"   | 1
+ 9        | costheta0          | "Double"   | 1
+#=== END kim init ============================================
+
+kim          query a0 get_lattice_constant_cubic crystal=["fcc"] species=["Si"] units=["angstrom"]
+#=== BEGIN kim-query =========================================
+variable a0 string "4.146581932902336"
+#=== END kim-query ===========================================
+
+
+lattice      fcc ${a0}
+lattice      fcc 4.146581932902336
+Lattice spacing in x,y,z = 4.1465819 4.1465819 4.1465819
+region       box block 0 ${xx} 0 ${yy} 0 ${zz}
+region       box block 0 20 0 ${yy} 0 ${zz}
+region       box block 0 20 0 20 0 ${zz}
+region       box block 0 20 0 20 0 20
+create_box   1 box
+Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (82.931639 82.931639 82.931639)
+  1 by 2 by 2 MPI processor grid
+create_atoms 1 box
+Created 32000 atoms
+  create_atoms CPU = 0.001 seconds
+
+kim          interactions Si
+#=== BEGIN kim interactions ==================================
+pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005
+pair_coeff * * Si
+#=== END kim interactions ====================================
+
+
+mass         1 39.95
+velocity     all create 200.0 232345 loop geom
+
+neighbor     0.3 bin
+neigh_modify delay 0 every 1 check yes
+
+fix          1 all nve
+#fix         1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
+
+run          100
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6
+
+@Article{tadmor:elliott:2011,
+ author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
+ title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
+ journal = {{JOM}},
+ year =    2011,
+ volume =  63,
+ number =  17,
+ pages =   {17},
+ doi =     {10.1007/s11837-011-0102-6}
+}
+
+- OpenKIM potential: https://openkim.org/cite/MO_405512056662_005#item-citation
+
+@Comment
+{
+\documentclass{article}
+\usepackage{url}
+\begin{document}
+This Model originally published in \cite{MO_405512056662_005a, MO_405512056662_005b} is archived in OpenKIM~\cite{MO_405512056662_005, MD_335816936951_004, tadmor:elliott:2011, elliott:tadmor:2011}.
+\bibliographystyle{vancouver}
+\bibliography{kimcite-MO_405512056662_005.bib}
+\end{document}
+}
+
+@Misc{MO_405512056662_005,
+  author       = {Amit K Singh},
+  title        = {{S}tillinger-{W}eber potential for {S}i due to {S}tillinger and {W}eber (1985) v005},
+  doi          = {10.25950/c74b293f},
+  howpublished = {OpenKIM, \url{https://doi.org/10.25950/c74b293f}},
+  keywords     = {OpenKIM, Model, MO_405512056662_005},
+  publisher    = {OpenKIM},
+  year         = 2018,
+}
+
+@Misc{MD_335816936951_004,
+  author       = {Mingjian Wen},
+  title        = {{S}tillinger-{W}eber ({SW}) {M}odel {D}river v004},
+  doi          = {10.25950/f3abd2d6},
+  howpublished = {OpenKIM, \url{https://doi.org/10.25950/c74b293f}},
+  keywords     = {OpenKIM, Model Driver, MD_335816936951_004},
+  publisher    = {OpenKIM},
+  year         = 2018,
+}
+
+@Article{tadmor:elliott:2011,
+  author    = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
+  title     = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
+  journal   = {{JOM}},
+  year      = {2011},
+  volume    = {63},
+  number    = {7},
+  pages     = {17},
+  doi       = {10.1007/s11837-011-0102-6},
+}
+
+@Misc{elliott:tadmor:2011,
+  author       = {Ryan S. Elliott and Ellad B. Tadmor},
+  title        = {{K}nowledgebase of {I}nteratomic {M}odels ({KIM}) Application Programming Interface ({API})},
+  howpublished = {\url{https://openkim.org/kim-api}},
+  publisher    = {OpenKIM},
+  year         = 2011,
+  doi          = {10.25950/ff8f563a},
+}
+
+@Article{MO_405512056662_005a,
+  author = {Stillinger, Frank H. and Weber, Thomas A.},
+  doi = {10.1103/PhysRevB.31.5262},
+  issue = {8},
+  journal = {Physical Review B},
+  month = {Apr},
+  pages = {5262--5271},
+  publisher = {American Physical Society},
+  title = {Computer simulation of local order in condensed phases of silicon},
+  volume = {31},
+  year = {1985},
+}
+
+@Book{MO_405512056662_005b,
+  author = {Tadmor, Ellad B. and Miller, Ronald E.},
+  doi = {10.1017/CBO9781139003582},
+  publisher = {Cambridge University Press},
+  title = {Modeling Materials: {C}ontinuum, Atomistic and Multiscale Techniques},
+  year = {2011},
+}
+- OpenKIM query: https://doi.org/10.1063/5.0014267
+
+@Article{karls:bierbaum:2020,
+ author = {D. S. Karls and M. Bierbaum and A. A. Alemi and R. S. Elliott and J. P. Sethna and E. B. Tadmor},
+ title = {The {O}pen{KIM} processing pipeline: {A} cloud-based automatic material property computation engine},
+ journal = {{T}he {J}ournal of {C}hemical {P}hysics},
+ year =    2020,
+ volume =  153,
+ number =  6,
+ pages =   {064104},
+ doi =     {10.1063/5.0014267}
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 4.07118
+  ghost atom cutoff = 4.07118
+  binsize = 2.03559, bins = 41 41 41
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair kim, perpetual
+      attributes: full, newton off, cut 4.07118
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.489 | 3.489 | 3.489 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0          200   -126084.25            0   -107007.66    1528.8768 
+     100    94.450495   -116016.03            0   -107007.07    2282.2685 
+Loop time of 5.33871 on 4 procs for 100 steps with 32000 atoms
+
+Performance: 1.618 ns/day, 14.830 hours/ns, 18.731 timesteps/s
+99.6% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 5.244      | 5.2604     | 5.2753     |   0.5 | 98.53
+Neigh   | 0.027617   | 0.027767   | 0.027955   |   0.1 |  0.52
+Comm    | 0.017101   | 0.031947   | 0.04856    |   6.3 |  0.60
+Output  | 3.4e-05    | 4.525e-05  | 5.6e-05    |   0.0 |  0.00
+Modify  | 0.011577   | 0.01165    | 0.011709   |   0.0 |  0.22
+Other   |            | 0.0069     |            |       |  0.13
+
+Nlocal:        8000.00 ave        8029 max        7968 min
+Histogram: 1 1 0 0 0 0 0 0 0 2
+Nghost:        4259.00 ave        4303 max        4202 min
+Histogram: 1 0 0 0 0 0 2 0 0 1
+Neighs:         0.00000 ave           0 max           0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:      112548.0 ave      113091 max      111995 min
+Histogram: 1 0 0 1 0 0 0 1 0 1
+
+Total # of neighbors = 450192
+Ave neighs/atom = 14.068500
+Neighbor list builds = 3
+Dangerous builds = 0
+Total wall time: 0:00:07
diff --git a/examples/kim/log.10Feb21.in.kim-pm.melt.clang.1 b/examples/kim/log.10Feb21.in.kim-pm.melt.clang.1
new file mode 100644
index 0000000000..0f4752f3fb
--- /dev/null
+++ b/examples/kim/log.10Feb21.in.kim-pm.melt.clang.1
@@ -0,0 +1,219 @@
+LAMMPS (10 Feb 2021)
+# 3d Lennard-Jones melt
+#
+# This example requires that the KIM Portable Model (PM)
+# `SW_StillingerWeber_1985_Si__MO_405512056662_005`
+# is installed.  This can be done with the command
+#   kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005
+# If this command does not work, you may need to setup your PATH to find the utility.
+# If you installed the kim-api using the LAMMPS CMake build, you can do the following
+# (where the current working directory is assumed to be the LAMMPS build directory)
+#   source ./kim_build-prefix/bin/kim-api-activate
+# If you installed the kim-api using the LAMMPS Make build, you can do the following
+# (where the current working directory is assumed to be the LAMMPS src directory)
+#   source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate
+# (where you should relplace X.Y.Z with the appropriate kim-api version number).
+#
+# Or, see `https://openkim.org/doc/obtaining-models` for alternative options.
+#
+
+variable     x index 1
+variable     y index 1
+variable     z index 1
+
+variable     xx equal 20*$x
+variable     xx equal 20*1
+variable     yy equal 20*$y
+variable     yy equal 20*1
+variable     zz equal 20*$z
+variable     zz equal 20*1
+
+kim          init SW_StillingerWeber_1985_Si__MO_405512056662_005 real
+#=== BEGIN kim init ==========================================
+units real
+neighbor 2.0 bin   # Angstroms
+timestep 1.0       # femtoseconds
+
+This model has 9 mutable parameters. 
+ No.      | Parameter name     | data type  | extent
+-----------------------------------------------------
+ 1        | A                  | "Double"   | 1
+ 2        | B                  | "Double"   | 1
+ 3        | p                  | "Double"   | 1
+ 4        | q                  | "Double"   | 1
+ 5        | sigma              | "Double"   | 1
+ 6        | gamma              | "Double"   | 1
+ 7        | cutoff             | "Double"   | 1
+ 8        | lambda             | "Double"   | 1
+ 9        | costheta0          | "Double"   | 1
+#=== END kim init ============================================
+
+
+lattice      fcc 4.4300
+Lattice spacing in x,y,z = 4.4300000 4.4300000 4.4300000
+region       box block 0 ${xx} 0 ${yy} 0 ${zz}
+region       box block 0 20 0 ${yy} 0 ${zz}
+region       box block 0 20 0 20 0 ${zz}
+region       box block 0 20 0 20 0 20
+create_box   1 box
+Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (88.600000 88.600000 88.600000)
+  1 by 1 by 1 MPI processor grid
+create_atoms 1 box
+Created 32000 atoms
+  create_atoms CPU = 0.003 seconds
+
+kim          interactions Si
+#=== BEGIN kim interactions ==================================
+pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005
+pair_coeff * * Si
+#=== END kim interactions ====================================
+
+
+mass         1 39.95
+velocity     all create 200.0 232345 loop geom
+
+neighbor     0.3 bin
+neigh_modify delay 0 every 1 check yes
+
+fix          1 all nve
+#fix         1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
+
+run          100
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6
+
+@Article{tadmor:elliott:2011,
+ author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
+ title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
+ journal = {{JOM}},
+ year =    2011,
+ volume =  63,
+ number =  17,
+ pages =   {17},
+ doi =     {10.1007/s11837-011-0102-6}
+}
+
+- OpenKIM potential: https://openkim.org/cite/MO_405512056662_005#item-citation
+
+@Comment
+{
+\documentclass{article}
+\usepackage{url}
+\begin{document}
+This Model originally published in \cite{MO_405512056662_005a, MO_405512056662_005b} is archived in OpenKIM~\cite{MO_405512056662_005, MD_335816936951_004, tadmor:elliott:2011, elliott:tadmor:2011}.
+\bibliographystyle{vancouver}
+\bibliography{kimcite-MO_405512056662_005.bib}
+\end{document}
+}
+
+@Misc{MO_405512056662_005,
+  author       = {Amit K Singh},
+  title        = {{S}tillinger-{W}eber potential for {S}i due to {S}tillinger and {W}eber (1985) v005},
+  doi          = {10.25950/c74b293f},
+  howpublished = {OpenKIM, \url{https://doi.org/10.25950/c74b293f}},
+  keywords     = {OpenKIM, Model, MO_405512056662_005},
+  publisher    = {OpenKIM},
+  year         = 2018,
+}
+
+@Misc{MD_335816936951_004,
+  author       = {Mingjian Wen},
+  title        = {{S}tillinger-{W}eber ({SW}) {M}odel {D}river v004},
+  doi          = {10.25950/f3abd2d6},
+  howpublished = {OpenKIM, \url{https://doi.org/10.25950/c74b293f}},
+  keywords     = {OpenKIM, Model Driver, MD_335816936951_004},
+  publisher    = {OpenKIM},
+  year         = 2018,
+}
+
+@Article{tadmor:elliott:2011,
+  author    = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
+  title     = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
+  journal   = {{JOM}},
+  year      = {2011},
+  volume    = {63},
+  number    = {7},
+  pages     = {17},
+  doi       = {10.1007/s11837-011-0102-6},
+}
+
+@Misc{elliott:tadmor:2011,
+  author       = {Ryan S. Elliott and Ellad B. Tadmor},
+  title        = {{K}nowledgebase of {I}nteratomic {M}odels ({KIM}) Application Programming Interface ({API})},
+  howpublished = {\url{https://openkim.org/kim-api}},
+  publisher    = {OpenKIM},
+  year         = 2011,
+  doi          = {10.25950/ff8f563a},
+}
+
+@Article{MO_405512056662_005a,
+  author = {Stillinger, Frank H. and Weber, Thomas A.},
+  doi = {10.1103/PhysRevB.31.5262},
+  issue = {8},
+  journal = {Physical Review B},
+  month = {Apr},
+  pages = {5262--5271},
+  publisher = {American Physical Society},
+  title = {Computer simulation of local order in condensed phases of silicon},
+  volume = {31},
+  year = {1985},
+}
+
+@Book{MO_405512056662_005b,
+  author = {Tadmor, Ellad B. and Miller, Ronald E.},
+  doi = {10.1017/CBO9781139003582},
+  publisher = {Cambridge University Press},
+  title = {Modeling Materials: {C}ontinuum, Atomistic and Multiscale Techniques},
+  year = {2011},
+}
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 4.07118
+  ghost atom cutoff = 4.07118
+  binsize = 2.03559, bins = 44 44 44
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair kim, perpetual
+      attributes: full, newton off, cut 4.07118
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0          200   -85249.847            0   -66173.259   -33302.387 
+     100    253.43357    -90346.68            0   -66173.441   -14888.698 
+Loop time of 17.6645 on 1 procs for 100 steps with 32000 atoms
+
+Performance: 0.489 ns/day, 49.068 hours/ns, 5.661 timesteps/s
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 17.553     | 17.553     | 17.553     |   0.0 | 99.37
+Neigh   | 0.063346   | 0.063346   | 0.063346   |   0.0 |  0.36
+Comm    | 0.009667   | 0.009667   | 0.009667   |   0.0 |  0.05
+Output  | 6.6e-05    | 6.6e-05    | 6.6e-05    |   0.0 |  0.00
+Modify  | 0.02711    | 0.02711    | 0.02711    |   0.0 |  0.15
+Other   |            | 0.01088    |            |       |  0.06
+
+Nlocal:        32000.0 ave       32000 max       32000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:        7760.00 ave        7760 max        7760 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:         0.00000 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:      402352.0 ave      402352 max      402352 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 402352
+Ave neighs/atom = 12.573500
+Neighbor list builds = 4
+Dangerous builds = 0
+Total wall time: 0:00:17
diff --git a/examples/kim/log.10Feb21.in.kim-pm.melt.clang.4 b/examples/kim/log.10Feb21.in.kim-pm.melt.clang.4
new file mode 100644
index 0000000000..e00b6d76c7
--- /dev/null
+++ b/examples/kim/log.10Feb21.in.kim-pm.melt.clang.4
@@ -0,0 +1,219 @@
+LAMMPS (10 Feb 2021)
+# 3d Lennard-Jones melt
+#
+# This example requires that the KIM Portable Model (PM)
+# `SW_StillingerWeber_1985_Si__MO_405512056662_005`
+# is installed.  This can be done with the command
+#   kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005
+# If this command does not work, you may need to setup your PATH to find the utility.
+# If you installed the kim-api using the LAMMPS CMake build, you can do the following
+# (where the current working directory is assumed to be the LAMMPS build directory)
+#   source ./kim_build-prefix/bin/kim-api-activate
+# If you installed the kim-api using the LAMMPS Make build, you can do the following
+# (where the current working directory is assumed to be the LAMMPS src directory)
+#   source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate
+# (where you should relplace X.Y.Z with the appropriate kim-api version number).
+#
+# Or, see `https://openkim.org/doc/obtaining-models` for alternative options.
+#
+
+variable     x index 1
+variable     y index 1
+variable     z index 1
+
+variable     xx equal 20*$x
+variable     xx equal 20*1
+variable     yy equal 20*$y
+variable     yy equal 20*1
+variable     zz equal 20*$z
+variable     zz equal 20*1
+
+kim          init SW_StillingerWeber_1985_Si__MO_405512056662_005 real
+#=== BEGIN kim init ==========================================
+units real
+neighbor 2.0 bin   # Angstroms
+timestep 1.0       # femtoseconds
+
+This model has 9 mutable parameters. 
+ No.      | Parameter name     | data type  | extent
+-----------------------------------------------------
+ 1        | A                  | "Double"   | 1
+ 2        | B                  | "Double"   | 1
+ 3        | p                  | "Double"   | 1
+ 4        | q                  | "Double"   | 1
+ 5        | sigma              | "Double"   | 1
+ 6        | gamma              | "Double"   | 1
+ 7        | cutoff             | "Double"   | 1
+ 8        | lambda             | "Double"   | 1
+ 9        | costheta0          | "Double"   | 1
+#=== END kim init ============================================
+
+
+lattice      fcc 4.4300
+Lattice spacing in x,y,z = 4.4300000 4.4300000 4.4300000
+region       box block 0 ${xx} 0 ${yy} 0 ${zz}
+region       box block 0 20 0 ${yy} 0 ${zz}
+region       box block 0 20 0 20 0 ${zz}
+region       box block 0 20 0 20 0 20
+create_box   1 box
+Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (88.600000 88.600000 88.600000)
+  1 by 2 by 2 MPI processor grid
+create_atoms 1 box
+Created 32000 atoms
+  create_atoms CPU = 0.001 seconds
+
+kim          interactions Si
+#=== BEGIN kim interactions ==================================
+pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005
+pair_coeff * * Si
+#=== END kim interactions ====================================
+
+
+mass         1 39.95
+velocity     all create 200.0 232345 loop geom
+
+neighbor     0.3 bin
+neigh_modify delay 0 every 1 check yes
+
+fix          1 all nve
+#fix         1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
+
+run          100
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6
+
+@Article{tadmor:elliott:2011,
+ author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
+ title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
+ journal = {{JOM}},
+ year =    2011,
+ volume =  63,
+ number =  17,
+ pages =   {17},
+ doi =     {10.1007/s11837-011-0102-6}
+}
+
+- OpenKIM potential: https://openkim.org/cite/MO_405512056662_005#item-citation
+
+@Comment
+{
+\documentclass{article}
+\usepackage{url}
+\begin{document}
+This Model originally published in \cite{MO_405512056662_005a, MO_405512056662_005b} is archived in OpenKIM~\cite{MO_405512056662_005, MD_335816936951_004, tadmor:elliott:2011, elliott:tadmor:2011}.
+\bibliographystyle{vancouver}
+\bibliography{kimcite-MO_405512056662_005.bib}
+\end{document}
+}
+
+@Misc{MO_405512056662_005,
+  author       = {Amit K Singh},
+  title        = {{S}tillinger-{W}eber potential for {S}i due to {S}tillinger and {W}eber (1985) v005},
+  doi          = {10.25950/c74b293f},
+  howpublished = {OpenKIM, \url{https://doi.org/10.25950/c74b293f}},
+  keywords     = {OpenKIM, Model, MO_405512056662_005},
+  publisher    = {OpenKIM},
+  year         = 2018,
+}
+
+@Misc{MD_335816936951_004,
+  author       = {Mingjian Wen},
+  title        = {{S}tillinger-{W}eber ({SW}) {M}odel {D}river v004},
+  doi          = {10.25950/f3abd2d6},
+  howpublished = {OpenKIM, \url{https://doi.org/10.25950/c74b293f}},
+  keywords     = {OpenKIM, Model Driver, MD_335816936951_004},
+  publisher    = {OpenKIM},
+  year         = 2018,
+}
+
+@Article{tadmor:elliott:2011,
+  author    = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
+  title     = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
+  journal   = {{JOM}},
+  year      = {2011},
+  volume    = {63},
+  number    = {7},
+  pages     = {17},
+  doi       = {10.1007/s11837-011-0102-6},
+}
+
+@Misc{elliott:tadmor:2011,
+  author       = {Ryan S. Elliott and Ellad B. Tadmor},
+  title        = {{K}nowledgebase of {I}nteratomic {M}odels ({KIM}) Application Programming Interface ({API})},
+  howpublished = {\url{https://openkim.org/kim-api}},
+  publisher    = {OpenKIM},
+  year         = 2011,
+  doi          = {10.25950/ff8f563a},
+}
+
+@Article{MO_405512056662_005a,
+  author = {Stillinger, Frank H. and Weber, Thomas A.},
+  doi = {10.1103/PhysRevB.31.5262},
+  issue = {8},
+  journal = {Physical Review B},
+  month = {Apr},
+  pages = {5262--5271},
+  publisher = {American Physical Society},
+  title = {Computer simulation of local order in condensed phases of silicon},
+  volume = {31},
+  year = {1985},
+}
+
+@Book{MO_405512056662_005b,
+  author = {Tadmor, Ellad B. and Miller, Ronald E.},
+  doi = {10.1017/CBO9781139003582},
+  publisher = {Cambridge University Press},
+  title = {Modeling Materials: {C}ontinuum, Atomistic and Multiscale Techniques},
+  year = {2011},
+}
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 4.07118
+  ghost atom cutoff = 4.07118
+  binsize = 2.03559, bins = 44 44 44
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair kim, perpetual
+      attributes: full, newton off, cut 4.07118
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 3.517 | 3.517 | 3.517 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0          200   -85249.847            0   -66173.259   -33302.387 
+     100    253.43357    -90346.68            0   -66173.441   -14888.698 
+Loop time of 4.88034 on 4 procs for 100 steps with 32000 atoms
+
+Performance: 1.770 ns/day, 13.556 hours/ns, 20.490 timesteps/s
+99.9% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 4.8131     | 4.8235     | 4.8347     |   0.4 | 98.84
+Neigh   | 0.017627   | 0.017731   | 0.017825   |   0.1 |  0.36
+Comm    | 0.013892   | 0.025022   | 0.03536    |   5.0 |  0.51
+Output  | 3.4e-05    | 4.025e-05  | 4.7e-05    |   0.0 |  0.00
+Modify  | 0.008725   | 0.0087775  | 0.008862   |   0.1 |  0.18
+Other   |            | 0.005278   |            |       |  0.11
+
+Nlocal:        8000.00 ave        8014 max        7988 min
+Histogram: 1 1 0 0 0 0 1 0 0 1
+Nghost:        3374.75 ave        3389 max        3361 min
+Histogram: 1 0 1 0 0 0 0 1 0 1
+Neighs:         0.00000 ave           0 max           0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:      100588.0 ave      100856 max      100392 min
+Histogram: 1 0 1 0 1 0 0 0 0 1
+
+Total # of neighbors = 402352
+Ave neighs/atom = 12.573500
+Neighbor list builds = 4
+Dangerous builds = 0
+Total wall time: 0:00:04
diff --git a/examples/kim/log.10Feb21.in.kim-query.clang.1 b/examples/kim/log.10Feb21.in.kim-query.clang.1
new file mode 100644
index 0000000000..42f216dfc0
--- /dev/null
+++ b/examples/kim/log.10Feb21.in.kim-query.clang.1
@@ -0,0 +1,685 @@
+LAMMPS (10 Feb 2021)
+# kim query example
+#
+# Requirement:
+#
+# This example requires LAMMPS is built with KIM package. A requirement for
+# the KIM package, is the KIM API library that must be downloaded from the
+# OpenKIM website and installed before LAMMPS is compiled. The 'kim query'
+# command requires the libcurl library to be installed. See the
+# `https://lammps.sandia.gov/doc/Build_extras.html#kim` doc page for further
+# details
+#
+# This example requires that the KIM Models
+# `EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005`
+# and
+# `EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000`
+# are installed.
+#
+# This can be done with the commands
+# `kim-api-collections-management install user `EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005`
+# `kim-api-collections-management install user `EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000`
+#
+# If these commands do not work, you may need to setup your PATH to find the utility.
+# If you installed the kim-api using the LAMMPS CMake build, you can do the following
+# (where the current working directory is assumed to be the LAMMPS build directory)
+#   source ./kim_build-prefix/bin/kim-api-activate
+# If you installed the kim-api using the LAMMPS Make build, you can do the following
+# (where the current working directory is assumed to be the LAMMPS src directory)
+#   source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate
+# (where you should relplace X.Y.Z with the appropriate kim-api version number).
+#
+# Or, see https://openkim.org/doc/obtaining-models for alternative options.
+#
+
+# -----------------------------------------------
+# Get an equilibrium fcc crystal lattice constant
+# -----------------------------------------------
+kim   init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal
+#=== BEGIN kim init ==========================================
+units metal
+neighbor 2.0 bin   # Angstroms
+timestep 1.0e-3    # picoseconds
+
+This model has 6 mutable parameters. 
+ No.      | Parameter name     | data type  | extent
+-----------------------------------------------------
+ 1        | cutoff             | "Double"   | 1
+ 2        | deltaRho           | "Double"   | 1
+ 3        | deltaR             | "Double"   | 1
+ 4        | embeddingData      | "Double"   | 500
+ 5        | rPhiData           | "Double"   | 500
+ 6        | densityData        | "Double"   | 500
+#=== END kim init ============================================
+
+kim   query latconst_1 get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom]
+#=== BEGIN kim-query =========================================
+variable latconst_1 string "4.032082033157349"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005) = ${latconst_1}"
+FCC lattice constant (EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005) = 4.032082033157349
+# Get the lattice contant from a different model
+kim   query latconst_2 get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005]
+#=== BEGIN kim-query =========================================
+variable latconst_2 string "4.024845376610756"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005) = ${latconst_2}"
+FCC lattice constant (EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005) = 4.024845376610756
+clear
+
+
+# -----------------------------------------------
+# Get an equilibrium fcc crystal lattice constant
+# -----------------------------------------------
+kim   query latconst_1 get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005]
+#=== BEGIN kim-query =========================================
+variable latconst_1 string "4.032082033157349"
+#=== END kim-query ===========================================
+
+kim   query latconst_2 get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005]
+#=== BEGIN kim-query =========================================
+variable latconst_2 string "4.024845376610756"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005)   = ${latconst_1}"
+FCC lattice constant (EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005)   = 4.032082033157349
+print "FCC lattice constant (EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005) = ${latconst_2}"
+FCC lattice constant (EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005) = 4.024845376610756
+clear
+
+
+# -----------------------------------------------
+# Get an equilibrium hcp crystal lattice constant
+# -----------------------------------------------
+kim   init EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000 metal
+#=== BEGIN kim init ==========================================
+units metal
+neighbor 2.0 bin   # Angstroms
+timestep 1.0e-3    # picoseconds
+
+This model has 6 mutable parameters. 
+ No.      | Parameter name     | data type  | extent
+-----------------------------------------------------
+ 1        | cutoff             | "Double"   | 1
+ 2        | deltaRho           | "Double"   | 1
+ 3        | deltaR             | "Double"   | 1
+ 4        | embeddingData      | "Double"   | 10000
+ 5        | rPhiData           | "Double"   | 10000
+ 6        | densityData        | "Double"   | 10000
+#=== END kim init ============================================
+
+kim   query latconst split get_lattice_constant_hexagonal crystal=["hcp"] species=["Zr"] units=["angstrom"]
+#=== BEGIN kim-query =========================================
+variable latconst_1 string 3.234055244384789
+variable latconst_2 string  5.167650199630013
+#=== END kim-query ===========================================
+
+print "HCP lattice constants = ${latconst_1}, ${latconst_2}"
+HCP lattice constants = 3.234055244384789, 5.167650199630013
+clear
+
+
+# -----------------------------------------------
+# Query for KIM models from openkim.org
+# Get all the EAM models that support Al
+# -----------------------------------------------
+kim   query model index get_available_models species=[Al] potential_type=[eam]
+#=== BEGIN kim-query =========================================
+variable model index "EAM_CubicNaturalSpline_ErcolessiAdams_1994_Al__MO_800509458712_002"  "EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005"  "EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_005"  "EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005"  "EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000"  "EAM_Dynamo_JacobsenNorskovPuska_1987_Al__MO_411692133366_000"  "EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_005"  "EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000"  "EAM_Dynamo_LiuErcolessiAdams_2004_Al__MO_051157671505_000"  "EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000"  "EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg__MO_559870613549_000"  "EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_005"  "EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000"  "EAM_Dynamo_MendelevKramerBecker_2008_Al__MO_106969701023_005"  "EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005"  "EAM_Dynamo_MishinFarkasMehl_1999_Al__MO_651801486679_005"  "EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005"  "EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005"  "EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_005"  "EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_000"  "EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_000"  "EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000"  "EAM_Dynamo_SturgeonLaird_2000_Al__MO_120808805541_005"  "EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005"  "EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005"  "EAM_Dynamo_Zhakhovsky_2009_Al__MO_519613893196_000"  "EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Al__MO_060567868558_000"  "EAM_Dynamo_ZhouJohnsonWadley_2004_Al__MO_131650261510_005"  "EAM_Dynamo_ZhouWadleyJohnson_2001_Al__MO_049243498555_000"  "EAM_Dynamo_ZopeMishin_2003_Al__MO_664470114311_005"  "EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005"  "EAM_ErcolessiAdams_1994_Al__MO_324507536345_003"  "EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003"  "EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003"  "EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003"  "EAM_QuinticClampedSpline_ErcolessiAdams_1994_Al__MO_450093727396_002"  "EAM_QuinticHermiteSpline_ErcolessiAdams_1994_Al__MO_781138671863_002"  "EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001"  "EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Al__MO_623376124862_001"
+#=== END kim-query ===========================================
+
+label model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_CubicNaturalSpline_ErcolessiAdams_1994_Al__MO_800509458712_002]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.032082748413087"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_CubicNaturalSpline_ErcolessiAdams_1994_Al__MO_800509458712_002) = 4.032082748413087
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.050000071525574"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_AngeloMoodyBaskes_1995_NiAlH__MO_418978237058_005) = 4.050000071525574
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_005]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.049763545393944"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_CaiYe_1996_AlCu__MO_942551040047_005) = 4.049763545393944
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.032082033157349"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005) = 4.032082033157349
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000]
+#=== BEGIN kim-query =========================================
+variable latconst string "3.869337007403374"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000) = 3.869337007403374
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_JacobsenNorskovPuska_1987_Al__MO_411692133366_000]
+#=== BEGIN kim-query =========================================
+variable latconst string "3.987558534741402"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_JacobsenNorskovPuska_1987_Al__MO_411692133366_000) = 3.987558534741402
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_005]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.031036108732224"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_LandaWynblattSiegel_2000_AlPb__MO_699137396381_005) = 4.031036108732224
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.03203821182251"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_LiuAdams_1998_AlMg__MO_019873715786_000) = 4.03203821182251
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_LiuErcolessiAdams_2004_Al__MO_051157671505_000]
+#=== BEGIN kim-query =========================================
+variable latconst string "9.5"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_LiuErcolessiAdams_2004_Al__MO_051157671505_000) = 9.5
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.032073378562927"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_LiuLiuBorucki_1999_AlCu__MO_020851069572_000) = 4.032073378562927
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg__MO_559870613549_000]
+#=== BEGIN kim-query =========================================
+variable latconst string "8.5"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_LiuOhotnickyAdams_1997_AlMg__MO_559870613549_000) = 8.5
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_005]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.045270472764969"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_MendelevAstaRahman_2009_AlMg__MO_658278549784_005) = 4.045270472764969
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.040926471352577"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_MendelevFangYe_2015_AlSm__MO_338600200739_000) = 4.040926471352577
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_MendelevKramerBecker_2008_Al__MO_106969701023_005]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.045259781181811"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_MendelevKramerBecker_2008_Al__MO_106969701023_005) = 4.045259781181811
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.03330184519291"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005) = 4.03330184519291
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_MishinFarkasMehl_1999_Al__MO_651801486679_005]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.050004702806472"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_MishinFarkasMehl_1999_Al__MO_651801486679_005) = 4.050004702806472
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.051526293158533"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_MishinMehlPapaconstantopoulos_2002_NiAl__MO_109933561507_005) = 4.051526293158533
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.049999862909317"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_Mishin_2004_NiAl__MO_101214310689_005) = 4.049999862909317
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_005]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.050000071525574"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_PunMishin_2009_NiAl__MO_751354403791_005) = 4.050000071525574
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_000]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.05000014603138"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_PunYamakovMishin_2013_AlCo__MO_678952612413_000) = 4.05000014603138
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_000]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.05000014603138"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_PunYamakovMishin_2013_NiAlCo__MO_826591359508_000) = 4.05000014603138
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.210718545317654"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_SchopfBrommerFrigan_2012_AlMnPd__MO_137572817842_000) = 4.210718545317654
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_SturgeonLaird_2000_Al__MO_120808805541_005]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.050010219216347"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_SturgeonLaird_2000_Al__MO_120808805541_005) = 4.050010219216347
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.049696564674378"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_VailheFarkas_1997_CoAl__MO_284963179498_005) = 4.049696564674378
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.024845376610756"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_WineyKubotaGupta_2010_Al__MO_149316865608_005) = 4.024845376610756
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_Zhakhovsky_2009_Al__MO_519613893196_000]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.031999975442885"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_Zhakhovsky_2009_Al__MO_519613893196_000) = 4.031999975442885
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Al__MO_060567868558_000]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.050199627876282"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_ZhouJohnsonWadley_2004NISTretabulation_Al__MO_060567868558_000) = 4.050199627876282
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_ZhouJohnsonWadley_2004_Al__MO_131650261510_005]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.050180745124819"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_ZhouJohnsonWadley_2004_Al__MO_131650261510_005) = 4.050180745124819
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_ZhouWadleyJohnson_2001_Al__MO_049243498555_000]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.081654928624631"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_ZhouWadleyJohnson_2001_Al__MO_049243498555_000) = 4.081654928624631
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_ZopeMishin_2003_Al__MO_664470114311_005]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.050000011920929"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_ZopeMishin_2003_Al__MO_664470114311_005) = 4.050000011920929
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.049999445676804"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_Dynamo_ZopeMishin_2003_TiAl__MO_117656786760_005) = 4.049999445676804
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_ErcolessiAdams_1994_Al__MO_324507536345_003]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.032082714140415"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_ErcolessiAdams_1994_Al__MO_324507536345_003) = 4.032082714140415
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.128871455788613"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_IMD_BrommerGaehler_2006A_AlNiCo__MO_122703700223_003) = 4.128871455788613
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.073718130588532"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003) = 4.073718130588532
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.210700303316115"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_IMD_SchopfBrommerFrigan_2012_AlMnPd__MO_878712978062_003) = 4.210700303316115
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_QuinticClampedSpline_ErcolessiAdams_1994_Al__MO_450093727396_002]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.032082897424699"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_QuinticClampedSpline_ErcolessiAdams_1994_Al__MO_450093727396_002) = 4.032082897424699
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EAM_QuinticHermiteSpline_ErcolessiAdams_1994_Al__MO_781138671863_002]
+#=== BEGIN kim-query =========================================
+variable latconst string "4.03208246231079"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EAM_QuinticHermiteSpline_ErcolessiAdams_1994_Al__MO_781138671863_002) = 4.03208246231079
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001]
+#=== BEGIN kim-query =========================================
+variable latconst string "3.994616635143757"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001) = 3.994616635143757
+next  model
+jump  SELF model_loop
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[${model}]
+kim   query latconst get_lattice_constant_cubic crystal=[fcc] species=[Al] units=[angstrom] model=[EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Al__MO_623376124862_001]
+#=== BEGIN kim-query =========================================
+variable latconst string "3.994608342647553"
+#=== END kim-query ===========================================
+
+print "FCC lattice constant (${model}) = ${latconst}"
+FCC lattice constant (EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Al__MO_623376124862_001) = 3.994608342647553
+next  model
+jump  SELF model_loop
+clear
+
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6
+
+@Article{tadmor:elliott:2011,
+ author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
+ title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
+ journal = {{JOM}},
+ year =    2011,
+ volume =  63,
+ number =  17,
+ pages =   {17},
+ doi =     {10.1007/s11837-011-0102-6}
+}
+
+- OpenKIM potential: https://openkim.org/cite/MO_123629422045_005#item-citation
+
+@Comment
+{
+\documentclass{article}
+\usepackage{url}
+\begin{document}
+This Model originally published in \cite{MO_123629422045_005a} is archived in OpenKIM~\cite{MO_123629422045_005, MD_120291908751_005, tadmor:elliott:2011, elliott:tadmor:2011}.
+\bibliographystyle{vancouver}
+\bibliography{kimcite-MO_123629422045_005.bib}
+\end{document}
+}
+
+@Misc{MO_123629422045_005,
+  author       = {Ryan S. Elliott},
+  title        = {{EAM} potential ({LAMMPS} cubic hermite tabulation) for {A}l developed by {E}rcolessi and {A}dams (1994) v005},
+  doi          = {10.25950/7cd2a6ab},
+  howpublished = {OpenKIM, \url{https://doi.org/10.25950/7cd2a6ab}},
+  keywords     = {OpenKIM, Model, MO_123629422045_005},
+  publisher    = {OpenKIM},
+  year         = 2018,
+}
+
+@Misc{MD_120291908751_005,
+  author       = {Ryan S. Elliott},
+  title        = {{EAM} {M}odel {D}river for tabulated potentials with cubic {H}ermite spline interpolation as used in {LAMMPS} v005},
+  doi          = {10.25950/68defa36},
+  howpublished = {OpenKIM, \url{https://doi.org/10.25950/7cd2a6ab}},
+  keywords     = {OpenKIM, Model Driver, MD_120291908751_005},
+  publisher    = {OpenKIM},
+  year         = 2018,
+}
+
+@Article{tadmor:elliott:2011,
+  author    = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
+  title     = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
+  journal   = {{JOM}},
+  year      = {2011},
+  volume    = {63},
+  number    = {7},
+  pages     = {17},
+  doi       = {10.1007/s11837-011-0102-6},
+}
+
+@Misc{elliott:tadmor:2011,
+  author       = {Ryan S. Elliott and Ellad B. Tadmor},
+  title        = {{K}nowledgebase of {I}nteratomic {M}odels ({KIM}) Application Programming Interface ({API})},
+  howpublished = {\url{https://openkim.org/kim-api}},
+  publisher    = {OpenKIM},
+  year         = 2011,
+  doi          = {10.25950/ff8f563a},
+}
+
+@Article{MO_123629422045_005a,
+  author = {F. Ercolessi and J. B. Adams},
+  doi = {10.1209/0295-5075/26/8/005},
+  journal = {Europhysics Letters},
+  number = {8},
+  pages = {583},
+  title = {Interatomic Potentials from First-Principles Calculations: {T}he Force-Matching Method},
+  volume = {26},
+  year = {1994},
+}
+- OpenKIM query: https://doi.org/10.1063/5.0014267
+
+@Article{karls:bierbaum:2020,
+ author = {D. S. Karls and M. Bierbaum and A. A. Alemi and R. S. Elliott and J. P. Sethna and E. B. Tadmor},
+ title = {The {O}pen{KIM} processing pipeline: {A} cloud-based automatic material property computation engine},
+ journal = {{T}he {J}ournal of {C}hemical {P}hysics},
+ year =    2020,
+ volume =  153,
+ number =  6,
+ pages =   {064104},
+ doi =     {10.1063/5.0014267}
+}
+
+- OpenKIM potential: https://openkim.org/cite/MO_004835508849_000#item-citation
+
+@Comment
+{
+\documentclass{article}
+\usepackage{url}
+\begin{document}
+This Model originally published in \cite{MO_004835508849_000a} is archived in OpenKIM~\cite{MO_004835508849_000, MD_120291908751_005, tadmor:elliott:2011, elliott:tadmor:2011}.
+\bibliographystyle{vancouver}
+\bibliography{kimcite-MO_004835508849_000.bib}
+\end{document}
+}
+
+@Misc{MO_004835508849_000,
+  author       = {Ellad Tadmor},
+  title        = {{F}innis-{S}inclair potential ({LAMMPS} cubic hermite tabulation) for {Z}r developed by {M}endelev and {A}ckland (2007); version 3 refitted for radiation studies v000},
+  doi          = {10.25950/7b7b5ab5},
+  howpublished = {OpenKIM, \url{https://doi.org/10.25950/7b7b5ab5}},
+  keywords     = {OpenKIM, Model, MO_004835508849_000},
+  publisher    = {OpenKIM},
+  year         = 2018,
+}
+
+@Misc{MD_120291908751_005,
+  author       = {Ryan S. Elliott},
+  title        = {{EAM} {M}odel {D}river for tabulated potentials with cubic {H}ermite spline interpolation as used in {LAMMPS} v005},
+  doi          = {10.25950/68defa36},
+  howpublished = {OpenKIM, \url{https://doi.org/10.25950/7b7b5ab5}},
+  keywords     = {OpenKIM, Model Driver, MD_120291908751_005},
+  publisher    = {OpenKIM},
+  year         = 2018,
+}
+
+@Article{tadmor:elliott:2011,
+  author    = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
+  title     = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
+  journal   = {{JOM}},
+  year      = {2011},
+  volume    = {63},
+  number    = {7},
+  pages     = {17},
+  doi       = {10.1007/s11837-011-0102-6},
+}
+
+@Misc{elliott:tadmor:2011,
+  author       = {Ryan S. Elliott and Ellad B. Tadmor},
+  title        = {{K}nowledgebase of {I}nteratomic {M}odels ({KIM}) Application Programming Interface ({API})},
+  howpublished = {\url{https://openkim.org/kim-api}},
+  publisher    = {OpenKIM},
+  year         = 2011,
+  doi          = {10.25950/ff8f563a},
+}
+
+@Article{MO_004835508849_000a,
+  author = {Mendelev, M. I. and Ackland, G. J.},
+  doi = {10.1080/09500830701191393},
+  journal = {Philosophical Magazine Letters},
+  number = {5},
+  pages = {349-359},
+  title = {Development of an interatomic potential for the simulation of phase transformations in zirconium},
+  volume = {87},
+  year = {2007},
+}
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Total wall time: 0:01:59
diff --git a/examples/kim/log.10Feb21.in.kim-sm.melt.clang.1 b/examples/kim/log.10Feb21.in.kim-sm.melt.clang.1
new file mode 100644
index 0000000000..fef3f5bc96
--- /dev/null
+++ b/examples/kim/log.10Feb21.in.kim-sm.melt.clang.1
@@ -0,0 +1,223 @@
+LAMMPS (10 Feb 2021)
+# 3d Lennard-Jones melt
+#
+# This example requires that the KIM Simulator Model (PM)
+# `Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000`
+# is installed. This can be done with the command
+#   kim-api-collections-management install user Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000
+# If this command does not work, you may need to setup your PATH to find the utility.
+# If you installed the kim-api using the LAMMPS CMake build, you can do the following
+# (where the current working directory is assumed to be the LAMMPS build directory)
+#   source ./kim_build-prefix/bin/kim-api-activate
+# If you installed the kim-api using the LAMMPS Make build, you can do the following
+# (where the current working directory is assumed to be the LAMMPS src directory)
+#   source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate
+# (where you should relplace X.Y.Z with the appropriate kim-api version number).
+#
+# See `https://openkim.org/doc/obtaining-models` for alternative options.
+#
+
+variable     x index 1
+variable     y index 1
+variable     z index 1
+
+variable     xx equal 20*$x
+variable     xx equal 20*1
+variable     yy equal 20*$y
+variable     yy equal 20*1
+variable     zz equal 20*$z
+variable     zz equal 20*1
+
+kim          init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real
+#=== BEGIN kim init ==========================================
+# Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000
+# For Simulator             : LAMMPS 28 Feb 2019
+# Running on                : LAMMPS 10 Feb 2021
+#
+units real
+neighbor 2.0 bin   # Angstroms
+timestep 1.0       # femtoseconds
+atom_style charge
+neigh_modify one 4000
+#=== END kim init ============================================
+
+
+lattice      fcc 4.4300
+Lattice spacing in x,y,z = 4.4300000 4.4300000 4.4300000
+region       box block 0 ${xx} 0 ${yy} 0 ${zz}
+region       box block 0 20 0 ${yy} 0 ${zz}
+region       box block 0 20 0 20 0 ${zz}
+region       box block 0 20 0 20 0 20
+create_box   1 box
+Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (88.600000 88.600000 88.600000)
+  1 by 1 by 1 MPI processor grid
+create_atoms 1 box
+Created 32000 atoms
+  create_atoms CPU = 0.003 seconds
+
+kim          interactions O
+#=== BEGIN kim interactions ==================================
+variable kim_periodic equal 1
+pair_style reax/c /var/tmp/kim-shared-library-parameter-file-directory-SLT21lwwgINS/lmp_control safezone 2.0 mincap 100
+pair_coeff * * /var/tmp/kim-shared-library-parameter-file-directory-SLT21lwwgINS/ffield.reax.rdx O
+Reading potential file /var/tmp/kim-shared-library-parameter-file-directory-SLT21lwwgINS/ffield.reax.rdx with DATE: 2010-02-19
+fix reaxqeq all qeq/reax 1 0.0 10.0 1.0e-6 /var/tmp/kim-shared-library-parameter-file-directory-SLT21lwwgINS/param.qeq
+#=== END kim interactions ====================================
+
+
+mass         1 39.95
+velocity     all create 200.0 232345 loop geom
+
+neighbor     0.3 bin
+neigh_modify delay 0 every 1 check yes
+
+fix          1 all nve
+#fix         1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
+
+run          100
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6
+
+@Article{tadmor:elliott:2011,
+ author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
+ title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
+ journal = {{JOM}},
+ year =    2011,
+ volume =  63,
+ number =  17,
+ pages =   {17},
+ doi =     {10.1007/s11837-011-0102-6}
+}
+
+- OpenKIM potential: https://openkim.org/cite/SM_107643900657_000#item-citation
+
+@Comment
+{
+\documentclass{article}
+\usepackage{url}
+\begin{document}
+This Simulator Model originally published in \cite{SM_107643900657_000a} is archived in OpenKIM~\cite{SM_107643900657_000, tadmor:elliott:2011, elliott:tadmor:2011}.
+\bibliographystyle{vancouver}
+\bibliography{kimcite-SM_107643900657_000.bib}
+\end{document}
+}
+
+@Misc{SM_107643900657_000,
+  author       = {Ellad Tadmor},
+  title        = {{LAMMPS} {R}eax{FF} potential for {RDX} ({C}-{H}-{N}-{O}) systems developed by {S}trachan et al. (2003) v000},
+  doi          = {10.25950/acd3fc89},
+  howpublished = {OpenKIM, \url{https://doi.org/10.25950/acd3fc89}},
+  keywords     = {OpenKIM, Simulator Model, SM_107643900657_000},
+  publisher    = {OpenKIM},
+  year         = 2019,
+}
+
+@Article{tadmor:elliott:2011,
+  author    = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
+  title     = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
+  journal   = {{JOM}},
+  year      = {2011},
+  volume    = {63},
+  number    = {7},
+  pages     = {17},
+  doi       = {10.1007/s11837-011-0102-6},
+}
+
+@Misc{elliott:tadmor:2011,
+  author       = {Ryan S. Elliott and Ellad B. Tadmor},
+  title        = {{K}nowledgebase of {I}nteratomic {M}odels ({KIM}) Application Programming Interface ({API})},
+  howpublished = {\url{https://openkim.org/kim-api}},
+  publisher    = {OpenKIM},
+  year         = 2011,
+  doi          = {10.25950/ff8f563a},
+}
+
+@Article{SM_107643900657_000a,
+  author = {Strachan, Alejandro and van Duin, Adri C. T. and Chakraborty, Debashis and Dasgupta, Siddharth and Goddard, William A.},
+  doi = {10.1103/PhysRevLett.91.098301},
+  issue = {9},
+  journal = {Physical Review Letters},
+  month = {Aug},
+  numpages = {4},
+  pages = {098301},
+  publisher = {American Physical Society},
+  title = {Shock Waves in High-Energy Materials: {T}he Initial Chemical Events in Nitramine {RDX}},
+  volume = {91},
+  year = {2003},
+}
+- pair reax/c command:
+
+@Article{Aktulga12,
+ author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
+ title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
+ journal = {Parallel Computing},
+ year =    2012,
+ volume =  38,
+ pages =   {245--259}
+}
+
+- fix qeq/reax command:
+
+@Article{Aktulga12,
+ author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
+ title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
+ journal = {Parallel Computing},
+ year =    2012,
+ volume =  38,
+ pages =   {245--259}
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 4000, page size: 100000
+  master list distance cutoff = 10.3
+  ghost atom cutoff = 10.3
+  binsize = 5.15, bins = 18 18 18
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair reax/c, perpetual
+      attributes: half, newton off, ghost
+      pair build: half/bin/newtoff/ghost
+      stencil: half/ghost/bin/3d/newtoff
+      bin: standard
+  (2) fix qeq/reax, perpetual, copy from (1)
+      attributes: half, newton off, ghost
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 1803.0 | 1803.0 | 1803.0 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0          200   -39091.147            0   -20014.559    19501.107 
+     100    63.198252   -26042.062            0   -20014.027    21497.661 
+Loop time of 38.6526 on 1 procs for 100 steps with 32000 atoms
+
+Performance: 0.224 ns/day, 107.368 hours/ns, 2.587 timesteps/s
+99.1% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 23.493     | 23.493     | 23.493     |   0.0 | 60.78
+Neigh   | 0.4498     | 0.4498     | 0.4498     |   0.0 |  1.16
+Comm    | 0.020568   | 0.020568   | 0.020568   |   0.0 |  0.05
+Output  | 6.8e-05    | 6.8e-05    | 6.8e-05    |   0.0 |  0.00
+Modify  | 14.677     | 14.677     | 14.677     |   0.0 | 37.97
+Other   |            | 0.01223    |            |       |  0.03
+
+Nlocal:        32000.0 ave       32000 max       32000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:        26825.0 ave       26825 max       26825 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    3.73924e+06 ave 3.73924e+06 max 3.73924e+06 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 3739236
+Ave neighs/atom = 116.85112
+Neighbor list builds = 3
+Dangerous builds = 0
+Total wall time: 0:00:39
diff --git a/examples/kim/log.10Feb21.in.kim-sm.melt.clang.4 b/examples/kim/log.10Feb21.in.kim-sm.melt.clang.4
new file mode 100644
index 0000000000..9e9770d71b
--- /dev/null
+++ b/examples/kim/log.10Feb21.in.kim-sm.melt.clang.4
@@ -0,0 +1,223 @@
+LAMMPS (10 Feb 2021)
+# 3d Lennard-Jones melt
+#
+# This example requires that the KIM Simulator Model (PM)
+# `Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000`
+# is installed. This can be done with the command
+#   kim-api-collections-management install user Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000
+# If this command does not work, you may need to setup your PATH to find the utility.
+# If you installed the kim-api using the LAMMPS CMake build, you can do the following
+# (where the current working directory is assumed to be the LAMMPS build directory)
+#   source ./kim_build-prefix/bin/kim-api-activate
+# If you installed the kim-api using the LAMMPS Make build, you can do the following
+# (where the current working directory is assumed to be the LAMMPS src directory)
+#   source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate
+# (where you should relplace X.Y.Z with the appropriate kim-api version number).
+#
+# See `https://openkim.org/doc/obtaining-models` for alternative options.
+#
+
+variable     x index 1
+variable     y index 1
+variable     z index 1
+
+variable     xx equal 20*$x
+variable     xx equal 20*1
+variable     yy equal 20*$y
+variable     yy equal 20*1
+variable     zz equal 20*$z
+variable     zz equal 20*1
+
+kim          init Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real
+#=== BEGIN kim init ==========================================
+# Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000
+# For Simulator             : LAMMPS 28 Feb 2019
+# Running on                : LAMMPS 10 Feb 2021
+#
+units real
+neighbor 2.0 bin   # Angstroms
+timestep 1.0       # femtoseconds
+atom_style charge
+neigh_modify one 4000
+#=== END kim init ============================================
+
+
+lattice      fcc 4.4300
+Lattice spacing in x,y,z = 4.4300000 4.4300000 4.4300000
+region       box block 0 ${xx} 0 ${yy} 0 ${zz}
+region       box block 0 20 0 ${yy} 0 ${zz}
+region       box block 0 20 0 20 0 ${zz}
+region       box block 0 20 0 20 0 20
+create_box   1 box
+Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (88.600000 88.600000 88.600000)
+  1 by 2 by 2 MPI processor grid
+create_atoms 1 box
+Created 32000 atoms
+  create_atoms CPU = 0.001 seconds
+
+kim          interactions O
+#=== BEGIN kim interactions ==================================
+variable kim_periodic equal 1
+pair_style reax/c /var/tmp/kim-shared-library-parameter-file-directory-hIWMxB258NXk/lmp_control safezone 2.0 mincap 100
+pair_coeff * * /var/tmp/kim-shared-library-parameter-file-directory-hIWMxB258NXk/ffield.reax.rdx O
+Reading potential file /var/tmp/kim-shared-library-parameter-file-directory-hIWMxB258NXk/ffield.reax.rdx with DATE: 2010-02-19
+fix reaxqeq all qeq/reax 1 0.0 10.0 1.0e-6 /var/tmp/kim-shared-library-parameter-file-directory-hIWMxB258NXk/param.qeq
+#=== END kim interactions ====================================
+
+
+mass         1 39.95
+velocity     all create 200.0 232345 loop geom
+
+neighbor     0.3 bin
+neigh_modify delay 0 every 1 check yes
+
+fix          1 all nve
+#fix         1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
+
+run          100
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6
+
+@Article{tadmor:elliott:2011,
+ author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
+ title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
+ journal = {{JOM}},
+ year =    2011,
+ volume =  63,
+ number =  17,
+ pages =   {17},
+ doi =     {10.1007/s11837-011-0102-6}
+}
+
+- OpenKIM potential: https://openkim.org/cite/SM_107643900657_000#item-citation
+
+@Comment
+{
+\documentclass{article}
+\usepackage{url}
+\begin{document}
+This Simulator Model originally published in \cite{SM_107643900657_000a} is archived in OpenKIM~\cite{SM_107643900657_000, tadmor:elliott:2011, elliott:tadmor:2011}.
+\bibliographystyle{vancouver}
+\bibliography{kimcite-SM_107643900657_000.bib}
+\end{document}
+}
+
+@Misc{SM_107643900657_000,
+  author       = {Ellad Tadmor},
+  title        = {{LAMMPS} {R}eax{FF} potential for {RDX} ({C}-{H}-{N}-{O}) systems developed by {S}trachan et al. (2003) v000},
+  doi          = {10.25950/acd3fc89},
+  howpublished = {OpenKIM, \url{https://doi.org/10.25950/acd3fc89}},
+  keywords     = {OpenKIM, Simulator Model, SM_107643900657_000},
+  publisher    = {OpenKIM},
+  year         = 2019,
+}
+
+@Article{tadmor:elliott:2011,
+  author    = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
+  title     = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
+  journal   = {{JOM}},
+  year      = {2011},
+  volume    = {63},
+  number    = {7},
+  pages     = {17},
+  doi       = {10.1007/s11837-011-0102-6},
+}
+
+@Misc{elliott:tadmor:2011,
+  author       = {Ryan S. Elliott and Ellad B. Tadmor},
+  title        = {{K}nowledgebase of {I}nteratomic {M}odels ({KIM}) Application Programming Interface ({API})},
+  howpublished = {\url{https://openkim.org/kim-api}},
+  publisher    = {OpenKIM},
+  year         = 2011,
+  doi          = {10.25950/ff8f563a},
+}
+
+@Article{SM_107643900657_000a,
+  author = {Strachan, Alejandro and van Duin, Adri C. T. and Chakraborty, Debashis and Dasgupta, Siddharth and Goddard, William A.},
+  doi = {10.1103/PhysRevLett.91.098301},
+  issue = {9},
+  journal = {Physical Review Letters},
+  month = {Aug},
+  numpages = {4},
+  pages = {098301},
+  publisher = {American Physical Society},
+  title = {Shock Waves in High-Energy Materials: {T}he Initial Chemical Events in Nitramine {RDX}},
+  volume = {91},
+  year = {2003},
+}
+- pair reax/c command:
+
+@Article{Aktulga12,
+ author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
+ title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
+ journal = {Parallel Computing},
+ year =    2012,
+ volume =  38,
+ pages =   {245--259}
+}
+
+- fix qeq/reax command:
+
+@Article{Aktulga12,
+ author = {H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama},
+ title = {Parallel reactive molecular dynamics: Numerical methods and algorithmic techniques},
+ journal = {Parallel Computing},
+ year =    2012,
+ volume =  38,
+ pages =   {245--259}
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 4000, page size: 100000
+  master list distance cutoff = 10.3
+  ghost atom cutoff = 10.3
+  binsize = 5.15, bins = 18 18 18
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair reax/c, perpetual
+      attributes: half, newton off, ghost
+      pair build: half/bin/newtoff/ghost
+      stencil: half/ghost/bin/3d/newtoff
+      bin: standard
+  (2) fix qeq/reax, perpetual, copy from (1)
+      attributes: half, newton off, ghost
+      pair build: copy
+      stencil: none
+      bin: none
+Per MPI rank memory allocation (min/avg/max) = 630.2 | 630.2 | 630.2 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0          200   -39091.147            0   -20014.559    19501.107 
+     100    63.198252   -26042.062            0   -20014.027    21497.661 
+Loop time of 14.1676 on 4 procs for 100 steps with 32000 atoms
+
+Performance: 0.610 ns/day, 39.355 hours/ns, 7.058 timesteps/s
+99.3% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 9.3935     | 9.3935     | 9.3936     |   0.0 | 66.30
+Neigh   | 0.15786    | 0.15879    | 0.16003    |   0.2 |  1.12
+Comm    | 0.025777   | 0.025906   | 0.025992   |   0.1 |  0.18
+Output  | 2.8e-05    | 3.35e-05   | 4.6e-05    |   0.0 |  0.00
+Modify  | 4.5801     | 4.5814     | 4.5823     |   0.0 | 32.34
+Other   |            | 0.00801    |            |       |  0.06
+
+Nlocal:        8000.00 ave        8010 max        7993 min
+Histogram: 2 0 0 0 0 1 0 0 0 1
+Nghost:        12605.0 ave       12612 max       12595 min
+Histogram: 1 0 0 0 1 0 0 0 0 2
+Neighs:    1.00097e+06 ave 1.00187e+06 max  1.0006e+06 min
+Histogram: 2 1 0 0 0 0 0 0 0 1
+
+Total # of neighbors = 4003876
+Ave neighs/atom = 125.12113
+Neighbor list builds = 3
+Dangerous builds = 0
+Total wall time: 0:00:14
diff --git a/examples/kim/log.10Feb21.in.lammps.melt.clang.1 b/examples/kim/log.10Feb21.in.lammps.melt.clang.1
new file mode 100644
index 0000000000..d227f00104
--- /dev/null
+++ b/examples/kim/log.10Feb21.in.lammps.melt.clang.1
@@ -0,0 +1,88 @@
+LAMMPS (10 Feb 2021)
+# 3d Lennard-Jones melt
+
+variable     x index 1
+variable     y index 1
+variable     z index 1
+
+variable     xx equal 20*$x
+variable     xx equal 20*1
+variable     yy equal 20*$y
+variable     yy equal 20*1
+variable     zz equal 20*$z
+variable     zz equal 20*1
+
+units        real
+
+lattice      fcc 4.4300
+Lattice spacing in x,y,z = 4.4300000 4.4300000 4.4300000
+region       box block 0 ${xx} 0 ${yy} 0 ${zz}
+region       box block 0 20 0 ${yy} 0 ${zz}
+region       box block 0 20 0 20 0 ${zz}
+region       box block 0 20 0 20 0 20
+create_box   1 box
+Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (88.600000 88.600000 88.600000)
+  1 by 1 by 1 MPI processor grid
+create_atoms 1 box
+Created 32000 atoms
+  create_atoms CPU = 0.002 seconds
+
+pair_style   lj/cut 8.1500
+pair_coeff   1 1 0.0104 3.4000
+
+#pair_style  kim LennardJones_Ar
+#pair_coeff  * * Ar
+
+mass         1 39.95
+velocity     all create 200.0 232345 loop geom
+
+neighbor     0.3 bin
+neigh_modify delay 0 every 1 check yes
+
+fix          1 all nve
+#fix         1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
+
+run          100
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 8.45
+  ghost atom cutoff = 8.45
+  binsize = 4.225, bins = 21 21 21
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 19.23 | 19.23 | 19.23 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0          200    6290.8194            0    25367.408    6750.7421 
+     100    98.747096    15900.676            0    25319.465    10184.453 
+Loop time of 1.87123 on 1 procs for 100 steps with 32000 atoms
+
+Performance: 4.617 ns/day, 5.198 hours/ns, 53.441 timesteps/s
+99.9% CPU use with 1 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.686      | 1.686      | 1.686      |   0.0 | 90.10
+Neigh   | 0.14211    | 0.14211    | 0.14211    |   0.0 |  7.59
+Comm    | 0.01013    | 0.01013    | 0.01013    |   0.0 |  0.54
+Output  | 6.3e-05    | 6.3e-05    | 6.3e-05    |   0.0 |  0.00
+Modify  | 0.022686   | 0.022686   | 0.022686   |   0.0 |  1.21
+Other   |            | 0.0102     |            |       |  0.55
+
+Nlocal:        32000.0 ave       32000 max       32000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:        19911.0 ave       19911 max       19911 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    1.96027e+06 ave 1.96027e+06 max 1.96027e+06 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 1960266
+Ave neighs/atom = 61.258313
+Neighbor list builds = 3
+Dangerous builds = 0
+Total wall time: 0:00:01
diff --git a/examples/kim/log.10Feb21.in.lammps.melt.clang.4 b/examples/kim/log.10Feb21.in.lammps.melt.clang.4
new file mode 100644
index 0000000000..72384dc895
--- /dev/null
+++ b/examples/kim/log.10Feb21.in.lammps.melt.clang.4
@@ -0,0 +1,88 @@
+LAMMPS (10 Feb 2021)
+# 3d Lennard-Jones melt
+
+variable     x index 1
+variable     y index 1
+variable     z index 1
+
+variable     xx equal 20*$x
+variable     xx equal 20*1
+variable     yy equal 20*$y
+variable     yy equal 20*1
+variable     zz equal 20*$z
+variable     zz equal 20*1
+
+units        real
+
+lattice      fcc 4.4300
+Lattice spacing in x,y,z = 4.4300000 4.4300000 4.4300000
+region       box block 0 ${xx} 0 ${yy} 0 ${zz}
+region       box block 0 20 0 ${yy} 0 ${zz}
+region       box block 0 20 0 20 0 ${zz}
+region       box block 0 20 0 20 0 20
+create_box   1 box
+Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (88.600000 88.600000 88.600000)
+  1 by 2 by 2 MPI processor grid
+create_atoms 1 box
+Created 32000 atoms
+  create_atoms CPU = 0.001 seconds
+
+pair_style   lj/cut 8.1500
+pair_coeff   1 1 0.0104 3.4000
+
+#pair_style  kim LennardJones_Ar
+#pair_coeff  * * Ar
+
+mass         1 39.95
+velocity     all create 200.0 232345 loop geom
+
+neighbor     0.3 bin
+neigh_modify delay 0 every 1 check yes
+
+fix          1 all nve
+#fix         1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
+
+run          100
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 8.45
+  ghost atom cutoff = 8.45
+  binsize = 4.225, bins = 21 21 21
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 7.633 | 7.633 | 7.633 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0          200    6290.8194            0    25367.408    6750.7421 
+     100    98.747096    15900.676            0    25319.465    10184.453 
+Loop time of 0.532082 on 4 procs for 100 steps with 32000 atoms
+
+Performance: 16.238 ns/day, 1.478 hours/ns, 187.941 timesteps/s
+99.8% CPU use with 4 MPI tasks x no OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.46077    | 0.46347    | 0.46621    |   0.3 | 87.10
+Neigh   | 0.038499   | 0.038599   | 0.038759   |   0.0 |  7.25
+Comm    | 0.01395    | 0.016623   | 0.019377   |   1.7 |  3.12
+Output  | 3.1e-05    | 3.675e-05  | 4.7e-05    |   0.0 |  0.01
+Modify  | 0.00787    | 0.007971   | 0.008083   |   0.1 |  1.50
+Other   |            | 0.005382   |            |       |  1.01
+
+Nlocal:        8000.00 ave        8012 max        7989 min
+Histogram: 1 0 0 0 2 0 0 0 0 1
+Nghost:        9131.00 ave        9142 max        9119 min
+Histogram: 1 0 0 0 0 2 0 0 0 1
+Neighs:        490066.0 ave      491443 max      489273 min
+Histogram: 2 0 0 0 1 0 0 0 0 1
+
+Total # of neighbors = 1960266
+Ave neighs/atom = 61.258313
+Neighbor list builds = 3
+Dangerous builds = 0
+Total wall time: 0:00:00
diff --git a/examples/kim/log.7Aug19.in.kim-ex.melt.clang.1 b/examples/kim/log.7Aug19.in.kim-ex.melt.clang.1
deleted file mode 100644
index 17fa1bc534..0000000000
--- a/examples/kim/log.7Aug19.in.kim-ex.melt.clang.1
+++ /dev/null
@@ -1,107 +0,0 @@
-LAMMPS (7 Aug 2019)
-# 3d Lennard-Jones melt
-#
-# This example requires that the example models provided with
-# the kim-api package are installed.  see the ./lib/kim/README or
-# ./lib/kim/Install.py files for details on how to install these
-# example models.
-#
-
-variable	x index 1
-variable	y index 1
-variable	z index 1
-
-variable	xx equal 20*$x
-variable	xx equal 20*1
-variable	yy equal 20*$y
-variable	yy equal 20*1
-variable	zz equal 20*$z
-variable	zz equal 20*1
-
-kim_init	LennardJones_Ar real
-#=== BEGIN kim-init ==========================================
-units real
-#=== END kim-init ============================================
-
-
-lattice		fcc 4.4300
-Lattice spacing in x,y,z = 4.43 4.43 4.43
-region		box block 0 ${xx} 0 ${yy} 0 ${zz}
-region		box block 0 20 0 ${yy} 0 ${zz}
-region		box block 0 20 0 20 0 ${zz}
-region		box block 0 20 0 20 0 20
-create_box	1 box
-Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
-  1 by 1 by 1 MPI processor grid
-create_atoms	1 box
-Created 32000 atoms
-  create_atoms CPU = 0.004321 secs
-
-kim_interactions Ar
-#=== BEGIN kim_interactions ==================================
-pair_style kim LennardJones_Ar
-WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:974)
-WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:979)
-pair_coeff * * Ar 
-#=== END kim_interactions ====================================
-
-
-mass		1 39.95
-velocity	all create 200.0 232345 loop geom
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-fix		1 all nve
-#fix		1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
-
-run 		100
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 8.45
-  ghost atom cutoff = 8.45
-  binsize = 4.225, bins = 21 21 21
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair kim, perpetual
-      attributes: full, newton off, cut 8.45
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-Setting up Verlet run ...
-  Unit style    : real
-  Current step  : 0
-  Time step     : 1
-Per MPI rank memory allocation (min/avg/max) = 28.12 | 28.12 | 28.12 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0          200    145069.63            0    164146.22    128015.94 
-     100    95.179703    154939.42            0    164017.94    131602.75 
-Loop time of 3.48256 on 1 procs for 100 steps with 32000 atoms
-
-Performance: 2.481 ns/day, 9.674 hours/ns, 28.715 timesteps/s
-98.3% CPU use with 1 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 3.0502     | 3.0502     | 3.0502     |   0.0 | 87.59
-Neigh   | 0.3646     | 0.3646     | 0.3646     |   0.0 | 10.47
-Comm    | 0.01783    | 0.01783    | 0.01783    |   0.0 |  0.51
-Output  | 6.8e-05    | 6.8e-05    | 6.8e-05    |   0.0 |  0.00
-Modify  | 0.034349   | 0.034349   | 0.034349   |   0.0 |  0.99
-Other   |            | 0.01547    |            |       |  0.44
-
-Nlocal:    32000 ave 32000 max 32000 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    19911 ave 19911 max 19911 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    0 ave 0 max 0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-FullNghs:  4.25375e+06 ave 4.25375e+06 max 4.25375e+06 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 4253750
-Ave neighs/atom = 132.93
-Neighbor list builds = 3
-Dangerous builds = 0
-Total wall time: 0:00:03
diff --git a/examples/kim/log.7Aug19.in.kim-ex.melt.clang.4 b/examples/kim/log.7Aug19.in.kim-ex.melt.clang.4
deleted file mode 100644
index 8e076815fc..0000000000
--- a/examples/kim/log.7Aug19.in.kim-ex.melt.clang.4
+++ /dev/null
@@ -1,113 +0,0 @@
-LAMMPS (7 Aug 2019)
-# 3d Lennard-Jones melt
-#
-# This example requires that the example models provided with
-# the kim-api package are installed.  see the ./lib/kim/README or
-# ./lib/kim/Install.py files for details on how to install these
-# example models.
-#
-
-variable	x index 1
-variable	y index 1
-variable	z index 1
-
-variable	xx equal 20*$x
-variable	xx equal 20*1
-variable	yy equal 20*$y
-variable	yy equal 20*1
-variable	zz equal 20*$z
-variable	zz equal 20*1
-
-kim_init	LennardJones_Ar real
-#=== BEGIN kim-init ==========================================
-units real
-#=== END kim-init ============================================
-
-
-lattice		fcc 4.4300
-Lattice spacing in x,y,z = 4.43 4.43 4.43
-region		box block 0 ${xx} 0 ${yy} 0 ${zz}
-region		box block 0 20 0 ${yy} 0 ${zz}
-region		box block 0 20 0 20 0 ${zz}
-region		box block 0 20 0 20 0 20
-create_box	1 box
-Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
-  1 by 2 by 2 MPI processor grid
-create_atoms	1 box
-Created 32000 atoms
-  create_atoms CPU = 0.000989 secs
-
-kim_interactions Ar
-#=== BEGIN kim_interactions ==================================
-pair_style kim LennardJones_Ar
-WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:974)
-WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:979)
-pair_coeff * * Ar 
-WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:974)
-WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:979)
-#=== END kim_interactions ====================================
-
-
-mass		1 39.95
-velocity	all create 200.0 232345 loop geom
-WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:974)
-WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:979)
-WARNING: KIM Model does not provide `partialParticleEnergy'; energy per atom will be zero (../pair_kim.cpp:974)
-WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (../pair_kim.cpp:979)
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-fix		1 all nve
-#fix		1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
-
-run 		100
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 8.45
-  ghost atom cutoff = 8.45
-  binsize = 4.225, bins = 21 21 21
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair kim, perpetual
-      attributes: full, newton off, cut 8.45
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-Setting up Verlet run ...
-  Unit style    : real
-  Current step  : 0
-  Time step     : 1
-Per MPI rank memory allocation (min/avg/max) = 9.791 | 9.791 | 9.791 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0          200    145069.63            0    164146.22    128015.94 
-     100    95.179703    154939.42            0    164017.94    131602.75 
-Loop time of 0.924494 on 4 procs for 100 steps with 32000 atoms
-
-Performance: 9.346 ns/day, 2.568 hours/ns, 108.167 timesteps/s
-99.6% CPU use with 4 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.76434    | 0.76847    | 0.77207    |   0.3 | 83.12
-Neigh   | 0.09089    | 0.094446   | 0.099911   |   1.1 | 10.22
-Comm    | 0.038599   | 0.044759   | 0.051381   |   2.1 |  4.84
-Output  | 3.5e-05    | 4e-05      | 4.9e-05    |   0.0 |  0.00
-Modify  | 0.009396   | 0.009685   | 0.009941   |   0.2 |  1.05
-Other   |            | 0.00709    |            |       |  0.77
-
-Nlocal:    8000 ave 8018 max 7967 min
-Histogram: 1 0 0 0 0 0 1 0 0 2
-Nghost:    9131 ave 9164 max 9113 min
-Histogram: 2 0 0 1 0 0 0 0 0 1
-Neighs:    0 ave 0 max 0 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  1.06344e+06 ave 1.06594e+06 max 1.05881e+06 min
-Histogram: 1 0 0 0 0 0 1 0 0 2
-
-Total # of neighbors = 4253750
-Ave neighs/atom = 132.93
-Neighbor list builds = 3
-Dangerous builds = 0
-Total wall time: 0:00:00
diff --git a/examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.1 b/examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.1
deleted file mode 100644
index 1ca44c98ef..0000000000
--- a/examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.1
+++ /dev/null
@@ -1,124 +0,0 @@
-LAMMPS (7 Aug 2019)
-# 3d Lennard-Jones melt
-#
-# This example requires that the KIM Portable Model (PM)
-# SW_StillingerWeber_1985_Si__MO_405512056662_005
-# is installed.  This can be done with the command
-#   kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005
-# If this command does not work, you may need to setup your PATH to find the utility.
-# If you installed the kim-api using the LAMMPS CMake build, you can do the following
-# (where the current working directory is assumed to be the LAMMPS build directory)
-#   source ./kim_build-prefix/bin/kim-api-activate
-# If you installed the kim-api using the LAMMPS Make build, you can do the following
-# (where the current working directory is assumed to be the LAMMPS src directory)
-#   source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate
-# (where you should relplace X.Y.Z with the appropriate kim-api version number).
-#
-# Or, see https://openkim.org/doc/obtaining-models for alternative options.
-#
-
-variable	x index 1
-variable	y index 1
-variable	z index 1
-
-variable	xx equal 20*$x
-variable	xx equal 20*1
-variable	yy equal 20*$y
-variable	yy equal 20*1
-variable	zz equal 20*$z
-variable	zz equal 20*1
-
-kim_init	SW_StillingerWeber_1985_Si__MO_405512056662_005 real
-#=== BEGIN kim-init ==========================================
-units real
-#=== END kim-init ============================================
-
-kim_query       a0 get_lattice_constant_cubic crystal=["fcc"] species=["Si"] units=["angstrom"]
-#=== BEGIN kim-query =========================================
-variable a0 string 4.146581932902336
-#=== END kim-query ===========================================
-
-
-lattice		fcc ${a0}
-lattice		fcc 4.146581932902336
-Lattice spacing in x,y,z = 4.14658 4.14658 4.14658
-region		box block 0 ${xx} 0 ${yy} 0 ${zz}
-region		box block 0 20 0 ${yy} 0 ${zz}
-region		box block 0 20 0 20 0 ${zz}
-region		box block 0 20 0 20 0 20
-create_box	1 box
-Created orthogonal box = (0 0 0) to (82.9316 82.9316 82.9316)
-  1 by 1 by 1 MPI processor grid
-create_atoms	1 box
-Created 32000 atoms
-  create_atoms CPU = 0.005415 secs
-
-kim_interactions Si
-#=== BEGIN kim_interactions ==================================
-pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005
-pair_coeff * * Si 
-#=== END kim_interactions ====================================
-
-
-mass		1 39.95
-velocity	all create 200.0 232345 loop geom
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-fix		1 all nve
-#fix		1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
-
-run 		100
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 4.07118
-  ghost atom cutoff = 4.07118
-  binsize = 2.03559, bins = 41 41 41
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair kim, perpetual
-      attributes: full, newton off, cut 4.07118
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-Setting up Verlet run ...
-  Unit style    : real
-  Current step  : 0
-  Time step     : 1
-Per MPI rank memory allocation (min/avg/max) = 10.36 | 10.36 | 10.36 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0          200   -126084.25            0   -107007.66    1528.8768 
-     100    94.450495   -116016.03            0   -107007.07    2282.2685 
-Loop time of 74.6055 on 1 procs for 100 steps with 32000 atoms
-
-Performance: 0.116 ns/day, 207.238 hours/ns, 1.340 timesteps/s
-98.6% CPU use with 1 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 74.446     | 74.446     | 74.446     |   0.0 | 99.79
-Neigh   | 0.096611   | 0.096611   | 0.096611   |   0.0 |  0.13
-Comm    | 0.014594   | 0.014594   | 0.014594   |   0.0 |  0.02
-Output  | 7.9e-05    | 7.9e-05    | 7.9e-05    |   0.0 |  0.00
-Modify  | 0.03454    | 0.03454    | 0.03454    |   0.0 |  0.05
-Other   |            | 0.01396    |            |       |  0.02
-
-Nlocal:    32000 ave 32000 max 32000 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    9667 ave 9667 max 9667 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    0 ave 0 max 0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-FullNghs:  450192 ave 450192 max 450192 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 450192
-Ave neighs/atom = 14.0685
-Neighbor list builds = 3
-Dangerous builds = 0
-
-Please see the log.cite file for references relevant to this simulation
-
-Total wall time: 0:01:16
diff --git a/examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.4 b/examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.4
deleted file mode 100644
index 8c4148ce15..0000000000
--- a/examples/kim/log.7Aug19.in.kim-pm-query.melt.clang.4
+++ /dev/null
@@ -1,124 +0,0 @@
-LAMMPS (7 Aug 2019)
-# 3d Lennard-Jones melt
-#
-# This example requires that the KIM Portable Model (PM)
-# SW_StillingerWeber_1985_Si__MO_405512056662_005
-# is installed.  This can be done with the command
-#   kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005
-# If this command does not work, you may need to setup your PATH to find the utility.
-# If you installed the kim-api using the LAMMPS CMake build, you can do the following
-# (where the current working directory is assumed to be the LAMMPS build directory)
-#   source ./kim_build-prefix/bin/kim-api-activate
-# If you installed the kim-api using the LAMMPS Make build, you can do the following
-# (where the current working directory is assumed to be the LAMMPS src directory)
-#   source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate
-# (where you should relplace X.Y.Z with the appropriate kim-api version number).
-#
-# Or, see https://openkim.org/doc/obtaining-models for alternative options.
-#
-
-variable	x index 1
-variable	y index 1
-variable	z index 1
-
-variable	xx equal 20*$x
-variable	xx equal 20*1
-variable	yy equal 20*$y
-variable	yy equal 20*1
-variable	zz equal 20*$z
-variable	zz equal 20*1
-
-kim_init	SW_StillingerWeber_1985_Si__MO_405512056662_005 real
-#=== BEGIN kim-init ==========================================
-units real
-#=== END kim-init ============================================
-
-kim_query       a0 get_lattice_constant_cubic crystal=["fcc"] species=["Si"] units=["angstrom"]
-#=== BEGIN kim-query =========================================
-variable a0 string 4.146581932902336
-#=== END kim-query ===========================================
-
-
-lattice		fcc ${a0}
-lattice		fcc 4.146581932902336
-Lattice spacing in x,y,z = 4.14658 4.14658 4.14658
-region		box block 0 ${xx} 0 ${yy} 0 ${zz}
-region		box block 0 20 0 ${yy} 0 ${zz}
-region		box block 0 20 0 20 0 ${zz}
-region		box block 0 20 0 20 0 20
-create_box	1 box
-Created orthogonal box = (0 0 0) to (82.9316 82.9316 82.9316)
-  1 by 2 by 2 MPI processor grid
-create_atoms	1 box
-Created 32000 atoms
-  create_atoms CPU = 0.000946 secs
-
-kim_interactions Si
-#=== BEGIN kim_interactions ==================================
-pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005
-pair_coeff * * Si 
-#=== END kim_interactions ====================================
-
-
-mass		1 39.95
-velocity	all create 200.0 232345 loop geom
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-fix		1 all nve
-#fix		1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
-
-run 		100
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 4.07118
-  ghost atom cutoff = 4.07118
-  binsize = 2.03559, bins = 41 41 41
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair kim, perpetual
-      attributes: full, newton off, cut 4.07118
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-Setting up Verlet run ...
-  Unit style    : real
-  Current step  : 0
-  Time step     : 1
-Per MPI rank memory allocation (min/avg/max) = 3.489 | 3.489 | 3.489 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0          200   -126084.25            0   -107007.66    1528.8768 
-     100    94.450495   -116016.03            0   -107007.07    2282.2685 
-Loop time of 19.0792 on 4 procs for 100 steps with 32000 atoms
-
-Performance: 0.453 ns/day, 52.998 hours/ns, 5.241 timesteps/s
-99.4% CPU use with 4 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 18.78      | 18.855     | 18.937     |   1.5 | 98.83
-Neigh   | 0.026047   | 0.026274   | 0.0266     |   0.1 |  0.14
-Comm    | 0.09039    | 0.17196    | 0.24675    |  15.9 |  0.90
-Output  | 3.9e-05    | 4.975e-05  | 6.1e-05    |   0.0 |  0.00
-Modify  | 0.015667   | 0.015819   | 0.016008   |   0.1 |  0.08
-Other   |            | 0.01008    |            |       |  0.05
-
-Nlocal:    8000 ave 8029 max 7968 min
-Histogram: 1 1 0 0 0 0 0 0 0 2
-Nghost:    4259 ave 4303 max 4202 min
-Histogram: 1 0 0 0 0 0 2 0 0 1
-Neighs:    0 ave 0 max 0 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  112548 ave 113091 max 111995 min
-Histogram: 1 0 0 1 0 0 0 1 0 1
-
-Total # of neighbors = 450192
-Ave neighs/atom = 14.0685
-Neighbor list builds = 3
-Dangerous builds = 0
-
-Please see the log.cite file for references relevant to this simulation
-
-Total wall time: 0:00:20
diff --git a/examples/kim/log.7Aug19.in.kim-pm.melt.clang.1 b/examples/kim/log.7Aug19.in.kim-pm.melt.clang.1
deleted file mode 100644
index f5845d7fc4..0000000000
--- a/examples/kim/log.7Aug19.in.kim-pm.melt.clang.1
+++ /dev/null
@@ -1,118 +0,0 @@
-LAMMPS (7 Aug 2019)
-# 3d Lennard-Jones melt
-#
-# This example requires that the KIM Portable Model (PM)
-# SW_StillingerWeber_1985_Si__MO_405512056662_005
-# is installed.  This can be done with the command
-#   kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005
-# If this command does not work, you may need to setup your PATH to find the utility.
-# If you installed the kim-api using the LAMMPS CMake build, you can do the following
-# (where the current working directory is assumed to be the LAMMPS build directory)
-#   source ./kim_build-prefix/bin/kim-api-activate
-# If you installed the kim-api using the LAMMPS Make build, you can do the following
-# (where the current working directory is assumed to be the LAMMPS src directory)
-#   source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate
-# (where you should relplace X.Y.Z with the appropriate kim-api version number).
-#
-# Or, see https://openkim.org/doc/obtaining-models for alternative options.
-#
-
-variable	x index 1
-variable	y index 1
-variable	z index 1
-
-variable	xx equal 20*$x
-variable	xx equal 20*1
-variable	yy equal 20*$y
-variable	yy equal 20*1
-variable	zz equal 20*$z
-variable	zz equal 20*1
-
-kim_init	SW_StillingerWeber_1985_Si__MO_405512056662_005 real
-#=== BEGIN kim-init ==========================================
-units real
-#=== END kim-init ============================================
-
-
-lattice		fcc 4.4300
-Lattice spacing in x,y,z = 4.43 4.43 4.43
-region		box block 0 ${xx} 0 ${yy} 0 ${zz}
-region		box block 0 20 0 ${yy} 0 ${zz}
-region		box block 0 20 0 20 0 ${zz}
-region		box block 0 20 0 20 0 20
-create_box	1 box
-Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
-  1 by 1 by 1 MPI processor grid
-create_atoms	1 box
-Created 32000 atoms
-  create_atoms CPU = 0.003591 secs
-
-kim_interactions Si
-#=== BEGIN kim_interactions ==================================
-pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005
-pair_coeff * * Si 
-#=== END kim_interactions ====================================
-
-
-mass		1 39.95
-velocity	all create 200.0 232345 loop geom
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-fix		1 all nve
-#fix		1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
-
-run 		100
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 4.07118
-  ghost atom cutoff = 4.07118
-  binsize = 2.03559, bins = 44 44 44
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair kim, perpetual
-      attributes: full, newton off, cut 4.07118
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-Setting up Verlet run ...
-  Unit style    : real
-  Current step  : 0
-  Time step     : 1
-Per MPI rank memory allocation (min/avg/max) = 10.44 | 10.44 | 10.44 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0          200   -85249.847            0   -66173.259   -33302.387 
-     100    253.43357    -90346.68            0   -66173.441   -14888.698 
-Loop time of 74.248 on 1 procs for 100 steps with 32000 atoms
-
-Performance: 0.116 ns/day, 206.244 hours/ns, 1.347 timesteps/s
-98.8% CPU use with 1 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 74.118     | 74.118     | 74.118     |   0.0 | 99.83
-Neigh   | 0.069623   | 0.069623   | 0.069623   |   0.0 |  0.09
-Comm    | 0.0137     | 0.0137     | 0.0137     |   0.0 |  0.02
-Output  | 7.6e-05    | 7.6e-05    | 7.6e-05    |   0.0 |  0.00
-Modify  | 0.031883   | 0.031883   | 0.031883   |   0.0 |  0.04
-Other   |            | 0.01433    |            |       |  0.02
-
-Nlocal:    32000 ave 32000 max 32000 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    7760 ave 7760 max 7760 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    0 ave 0 max 0 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-FullNghs:  402352 ave 402352 max 402352 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 402352
-Ave neighs/atom = 12.5735
-Neighbor list builds = 4
-Dangerous builds = 0
-
-Please see the log.cite file for references relevant to this simulation
-
-Total wall time: 0:01:14
diff --git a/examples/kim/log.7Aug19.in.kim-pm.melt.clang.4 b/examples/kim/log.7Aug19.in.kim-pm.melt.clang.4
deleted file mode 100644
index 0b4632b999..0000000000
--- a/examples/kim/log.7Aug19.in.kim-pm.melt.clang.4
+++ /dev/null
@@ -1,118 +0,0 @@
-LAMMPS (7 Aug 2019)
-# 3d Lennard-Jones melt
-#
-# This example requires that the KIM Portable Model (PM)
-# SW_StillingerWeber_1985_Si__MO_405512056662_005
-# is installed.  This can be done with the command
-#   kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005
-# If this command does not work, you may need to setup your PATH to find the utility.
-# If you installed the kim-api using the LAMMPS CMake build, you can do the following
-# (where the current working directory is assumed to be the LAMMPS build directory)
-#   source ./kim_build-prefix/bin/kim-api-activate
-# If you installed the kim-api using the LAMMPS Make build, you can do the following
-# (where the current working directory is assumed to be the LAMMPS src directory)
-#   source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate
-# (where you should relplace X.Y.Z with the appropriate kim-api version number).
-#
-# Or, see https://openkim.org/doc/obtaining-models for alternative options.
-#
-
-variable	x index 1
-variable	y index 1
-variable	z index 1
-
-variable	xx equal 20*$x
-variable	xx equal 20*1
-variable	yy equal 20*$y
-variable	yy equal 20*1
-variable	zz equal 20*$z
-variable	zz equal 20*1
-
-kim_init	SW_StillingerWeber_1985_Si__MO_405512056662_005 real
-#=== BEGIN kim-init ==========================================
-units real
-#=== END kim-init ============================================
-
-
-lattice		fcc 4.4300
-Lattice spacing in x,y,z = 4.43 4.43 4.43
-region		box block 0 ${xx} 0 ${yy} 0 ${zz}
-region		box block 0 20 0 ${yy} 0 ${zz}
-region		box block 0 20 0 20 0 ${zz}
-region		box block 0 20 0 20 0 20
-create_box	1 box
-Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
-  1 by 2 by 2 MPI processor grid
-create_atoms	1 box
-Created 32000 atoms
-  create_atoms CPU = 0.000997 secs
-
-kim_interactions Si
-#=== BEGIN kim_interactions ==================================
-pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005
-pair_coeff * * Si 
-#=== END kim_interactions ====================================
-
-
-mass		1 39.95
-velocity	all create 200.0 232345 loop geom
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-fix		1 all nve
-#fix		1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
-
-run 		100
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 4.07118
-  ghost atom cutoff = 4.07118
-  binsize = 2.03559, bins = 44 44 44
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair kim, perpetual
-      attributes: full, newton off, cut 4.07118
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-Setting up Verlet run ...
-  Unit style    : real
-  Current step  : 0
-  Time step     : 1
-Per MPI rank memory allocation (min/avg/max) = 3.517 | 3.517 | 3.517 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0          200   -85249.847            0   -66173.259   -33302.387 
-     100    253.43357    -90346.68            0   -66173.441   -14888.698 
-Loop time of 19.0287 on 4 procs for 100 steps with 32000 atoms
-
-Performance: 0.454 ns/day, 52.857 hours/ns, 5.255 timesteps/s
-99.1% CPU use with 4 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 18.81      | 18.838     | 18.883     |   0.6 | 99.00
-Neigh   | 0.018598   | 0.01914    | 0.020732   |   0.7 |  0.10
-Comm    | 0.10341    | 0.1475     | 0.17393    |   7.1 |  0.78
-Output  | 6e-05      | 6.225e-05  | 6.7e-05    |   0.0 |  0.00
-Modify  | 0.014839   | 0.014925   | 0.015047   |   0.1 |  0.08
-Other   |            | 0.008997   |            |       |  0.05
-
-Nlocal:    8000 ave 8014 max 7988 min
-Histogram: 1 1 0 0 0 0 1 0 0 1
-Nghost:    3374.75 ave 3389 max 3361 min
-Histogram: 1 0 1 0 0 0 0 1 0 1
-Neighs:    0 ave 0 max 0 min
-Histogram: 4 0 0 0 0 0 0 0 0 0
-FullNghs:  100588 ave 100856 max 100392 min
-Histogram: 1 0 1 0 1 0 0 0 0 1
-
-Total # of neighbors = 402352
-Ave neighs/atom = 12.5735
-Neighbor list builds = 4
-Dangerous builds = 0
-
-Please see the log.cite file for references relevant to this simulation
-
-Total wall time: 0:00:19
diff --git a/examples/kim/log.7Aug19.in.kim-sm.melt.clang.1 b/examples/kim/log.7Aug19.in.kim-sm.melt.clang.1
deleted file mode 100644
index 1b77e58a3a..0000000000
--- a/examples/kim/log.7Aug19.in.kim-sm.melt.clang.1
+++ /dev/null
@@ -1,71 +0,0 @@
-LAMMPS (7 Aug 2019)
-# 3d Lennard-Jones melt
-#
-# This example requires that the KIM Simulator Model (PM)
-# Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000
-# is installed.  This can be done with the command
-#   kim-api-collections-management install user Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000
-# If this command does not work, you may need to setup your PATH to find the utility.
-# If you installed the kim-api using the LAMMPS CMake build, you can do the following
-# (where the current working directory is assumed to be the LAMMPS build directory)
-#   source ./kim_build-prefix/bin/kim-api-activate
-# If you installed the kim-api using the LAMMPS Make build, you can do the following
-# (where the current working directory is assumed to be the LAMMPS src directory)
-#   source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate
-# (where you should relplace X.Y.Z with the appropriate kim-api version number).
-#
-# See https://openkim.org/doc/obtaining-models for alternative options.
-#
-
-variable	x index 1
-variable	y index 1
-variable	z index 1
-
-variable	xx equal 20*$x
-variable	xx equal 20*1
-variable	yy equal 20*$y
-variable	yy equal 20*1
-variable	zz equal 20*$z
-variable	zz equal 20*1
-
-kim_init	Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real
-#=== BEGIN kim-init ==========================================
-# Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000
-# For Simulator             : LAMMPS 28 Feb 2019
-# Running on                : LAMMPS 7 Aug 2019
-#
-units real
-atom_style charge
-neigh_modify one 4000
-#=== END kim-init ============================================
-
-
-lattice		fcc 4.4300
-Lattice spacing in x,y,z = 4.43 4.43 4.43
-region		box block 0 ${xx} 0 ${yy} 0 ${zz}
-region		box block 0 20 0 ${yy} 0 ${zz}
-region		box block 0 20 0 20 0 ${zz}
-region		box block 0 20 0 20 0 20
-create_box	1 box
-Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
-  1 by 1 by 1 MPI processor grid
-create_atoms	1 box
-Created 32000 atoms
-  create_atoms CPU = 0.003447 secs
-
-kim_interactions O
-#=== BEGIN kim_interactions ==================================
-pair_style reax/c /var/tmp/kim-simulator-model-parameter-file-directory-6Acs1QDbXgBx/lmp_control safezone 2.0 mincap 100
-ERROR: Unrecognized pair style 'reax/c' is part of the USER-REAXC package which is not enabled in this LAMMPS binary. (../force.cpp:262)
-Last command: pair_style reax/c /var/tmp/kim-simulator-model-parameter-file-directory-6Acs1QDbXgBx/lmp_control safezone 2.0 mincap 100
---------------------------------------------------------------------------
-Primary job  terminated normally, but 1 process returned
-a non-zero exit code. Per user-direction, the job has been aborted.
---------------------------------------------------------------------------
---------------------------------------------------------------------------
-mpirun detected that one or more processes exited with non-zero status, thus causing
-the job to be terminated. The first process to do so was:
-
-  Process name: [[33054,1],0]
-  Exit code:    1
---------------------------------------------------------------------------
diff --git a/examples/kim/log.7Aug19.in.kim-sm.melt.clang.4 b/examples/kim/log.7Aug19.in.kim-sm.melt.clang.4
deleted file mode 100644
index 72b62beffb..0000000000
--- a/examples/kim/log.7Aug19.in.kim-sm.melt.clang.4
+++ /dev/null
@@ -1,60 +0,0 @@
-LAMMPS (7 Aug 2019)
-# 3d Lennard-Jones melt
-#
-# This example requires that the KIM Simulator Model (PM)
-# Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000
-# is installed.  This can be done with the command
-#   kim-api-collections-management install user Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000
-# If this command does not work, you may need to setup your PATH to find the utility.
-# If you installed the kim-api using the LAMMPS CMake build, you can do the following
-# (where the current working directory is assumed to be the LAMMPS build directory)
-#   source ./kim_build-prefix/bin/kim-api-activate
-# If you installed the kim-api using the LAMMPS Make build, you can do the following
-# (where the current working directory is assumed to be the LAMMPS src directory)
-#   source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate
-# (where you should relplace X.Y.Z with the appropriate kim-api version number).
-#
-# See https://openkim.org/doc/obtaining-models for alternative options.
-#
-
-variable	x index 1
-variable	y index 1
-variable	z index 1
-
-variable	xx equal 20*$x
-variable	xx equal 20*1
-variable	yy equal 20*$y
-variable	yy equal 20*1
-variable	zz equal 20*$z
-variable	zz equal 20*1
-
-kim_init	Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000 real
-#=== BEGIN kim-init ==========================================
-# Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_StrachanVanDuinChakraborty_2003_CHNO__SM_107643900657_000
-# For Simulator             : LAMMPS 28 Feb 2019
-# Running on                : LAMMPS 7 Aug 2019
-#
-units real
-atom_style charge
-neigh_modify one 4000
-#=== END kim-init ============================================
-
-
-lattice		fcc 4.4300
-Lattice spacing in x,y,z = 4.43 4.43 4.43
-region		box block 0 ${xx} 0 ${yy} 0 ${zz}
-region		box block 0 20 0 ${yy} 0 ${zz}
-region		box block 0 20 0 20 0 ${zz}
-region		box block 0 20 0 20 0 20
-create_box	1 box
-Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
-  1 by 2 by 2 MPI processor grid
-create_atoms	1 box
-Created 32000 atoms
-  create_atoms CPU = 0.001307 secs
-
-kim_interactions O
-#=== BEGIN kim_interactions ==================================
-pair_style reax/c /var/tmp/kim-simulator-model-parameter-file-directory-6tmKtZEXzhgv/lmp_control safezone 2.0 mincap 100
-ERROR: Unrecognized pair style 'reax/c' is part of the USER-REAXC package which is not enabled in this LAMMPS binary. (../force.cpp:262)
-Last command: pair_style reax/c /var/tmp/kim-simulator-model-parameter-file-directory-6tmKtZEXzhgv/lmp_control safezone 2.0 mincap 100
diff --git a/examples/kim/log.7Aug19.in.lammps.melt.clang.1 b/examples/kim/log.7Aug19.in.lammps.melt.clang.1
deleted file mode 100644
index f697504777..0000000000
--- a/examples/kim/log.7Aug19.in.lammps.melt.clang.1
+++ /dev/null
@@ -1,92 +0,0 @@
-LAMMPS (7 Aug 2019)
-# 3d Lennard-Jones melt
-
-variable	x index 1
-variable	y index 1
-variable	z index 1
-
-variable	xx equal 20*$x
-variable	xx equal 20*1
-variable	yy equal 20*$y
-variable	yy equal 20*1
-variable	zz equal 20*$z
-variable	zz equal 20*1
-
-units		real
-
-lattice		fcc 4.4300
-Lattice spacing in x,y,z = 4.43 4.43 4.43
-region		box block 0 ${xx} 0 ${yy} 0 ${zz}
-region		box block 0 20 0 ${yy} 0 ${zz}
-region		box block 0 20 0 20 0 ${zz}
-region		box block 0 20 0 20 0 20
-create_box	1 box
-Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
-  1 by 1 by 1 MPI processor grid
-create_atoms	1 box
-Created 32000 atoms
-  create_atoms CPU = 0.003037 secs
-
-pair_style	lj/cut 8.1500
-pair_coeff	1 1 0.0104 3.4000
-
-#pair_style      kim LennardJones_Ar
-#pair_coeff      * * Ar
-
-mass		1 39.95
-velocity	all create 200.0 232345 loop geom
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-fix		1 all nve
-#fix		1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
-
-run 		100
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 8.45
-  ghost atom cutoff = 8.45
-  binsize = 4.225, bins = 21 21 21
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-Setting up Verlet run ...
-  Unit style    : real
-  Current step  : 0
-  Time step     : 1
-Per MPI rank memory allocation (min/avg/max) = 19.23 | 19.23 | 19.23 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0          200    6290.8194            0    25367.408    6750.7421 
-     100    98.747096    15900.676            0    25319.465    10184.453 
-Loop time of 2.43768 on 1 procs for 100 steps with 32000 atoms
-
-Performance: 3.544 ns/day, 6.771 hours/ns, 41.023 timesteps/s
-97.8% CPU use with 1 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 2.1895     | 2.1895     | 2.1895     |   0.0 | 89.82
-Neigh   | 0.17546    | 0.17546    | 0.17546    |   0.0 |  7.20
-Comm    | 0.021001   | 0.021001   | 0.021001   |   0.0 |  0.86
-Output  | 7.9e-05    | 7.9e-05    | 7.9e-05    |   0.0 |  0.00
-Modify  | 0.034253   | 0.034253   | 0.034253   |   0.0 |  1.41
-Other   |            | 0.01735    |            |       |  0.71
-
-Nlocal:    32000 ave 32000 max 32000 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    19911 ave 19911 max 19911 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    1.96027e+06 ave 1.96027e+06 max 1.96027e+06 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 1960266
-Ave neighs/atom = 61.2583
-Neighbor list builds = 3
-Dangerous builds = 0
-Total wall time: 0:00:02
diff --git a/examples/kim/log.7Aug19.in.lammps.melt.clang.4 b/examples/kim/log.7Aug19.in.lammps.melt.clang.4
deleted file mode 100644
index 2d25348b06..0000000000
--- a/examples/kim/log.7Aug19.in.lammps.melt.clang.4
+++ /dev/null
@@ -1,92 +0,0 @@
-LAMMPS (7 Aug 2019)
-# 3d Lennard-Jones melt
-
-variable	x index 1
-variable	y index 1
-variable	z index 1
-
-variable	xx equal 20*$x
-variable	xx equal 20*1
-variable	yy equal 20*$y
-variable	yy equal 20*1
-variable	zz equal 20*$z
-variable	zz equal 20*1
-
-units		real
-
-lattice		fcc 4.4300
-Lattice spacing in x,y,z = 4.43 4.43 4.43
-region		box block 0 ${xx} 0 ${yy} 0 ${zz}
-region		box block 0 20 0 ${yy} 0 ${zz}
-region		box block 0 20 0 20 0 ${zz}
-region		box block 0 20 0 20 0 20
-create_box	1 box
-Created orthogonal box = (0 0 0) to (88.6 88.6 88.6)
-  1 by 2 by 2 MPI processor grid
-create_atoms	1 box
-Created 32000 atoms
-  create_atoms CPU = 0.001194 secs
-
-pair_style	lj/cut 8.1500
-pair_coeff	1 1 0.0104 3.4000
-
-#pair_style      kim LennardJones_Ar
-#pair_coeff      * * Ar
-
-mass		1 39.95
-velocity	all create 200.0 232345 loop geom
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 1 check yes
-
-fix		1 all nve
-#fix		1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0
-
-run 		100
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 8.45
-  ghost atom cutoff = 8.45
-  binsize = 4.225, bins = 21 21 21
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-Setting up Verlet run ...
-  Unit style    : real
-  Current step  : 0
-  Time step     : 1
-Per MPI rank memory allocation (min/avg/max) = 7.633 | 7.633 | 7.633 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0          200    6290.8194            0    25367.408    6750.7421 
-     100    98.747096    15900.676            0    25319.465    10184.453 
-Loop time of 0.726239 on 4 procs for 100 steps with 32000 atoms
-
-Performance: 11.897 ns/day, 2.017 hours/ns, 137.696 timesteps/s
-98.7% CPU use with 4 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.57617    | 0.5835     | 0.59084    |   0.9 | 80.34
-Neigh   | 0.046682   | 0.047783   | 0.048641   |   0.3 |  6.58
-Comm    | 0.065469   | 0.071509   | 0.07899    |   2.3 |  9.85
-Output  | 3.9e-05    | 4.6e-05    | 6.1e-05    |   0.0 |  0.01
-Modify  | 0.013205   | 0.01363    | 0.014044   |   0.3 |  1.88
-Other   |            | 0.009775   |            |       |  1.35
-
-Nlocal:    8000 ave 8012 max 7989 min
-Histogram: 1 0 0 0 2 0 0 0 0 1
-Nghost:    9131 ave 9142 max 9119 min
-Histogram: 1 0 0 0 0 2 0 0 0 1
-Neighs:    490066 ave 491443 max 489273 min
-Histogram: 2 0 0 0 1 0 0 0 0 1
-
-Total # of neighbors = 1960266
-Ave neighs/atom = 61.2583
-Neighbor list builds = 3
-Dangerous builds = 0
-Total wall time: 0:00:00
diff --git a/examples/melt/in.melt b/examples/melt/in.melt
index 8431a4344e..f169dc2ffc 100644
--- a/examples/melt/in.melt
+++ b/examples/melt/in.melt
@@ -9,7 +9,7 @@ create_box	1 box
 create_atoms	1 box
 mass		1 1.0
 
-velocity	all create 3.0 87287
+velocity	all create 3.0 87287 loop geom
 
 pair_style	lj/cut 2.5
 pair_coeff	1 1 1.0 1.0 2.5
diff --git a/examples/melt/log.27Nov18.melt.g++.4 b/examples/melt/log.27Nov18.melt.g++.4
deleted file mode 100644
index 927895b1cd..0000000000
--- a/examples/melt/log.27Nov18.melt.g++.4
+++ /dev/null
@@ -1,85 +0,0 @@
-LAMMPS (27 Nov 2018)
-  using 1 OpenMP thread(s) per MPI task
-# 3d Lennard-Jones melt
-
-units		lj
-atom_style	atomic
-
-lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
-region		box block 0 10 0 10 0 10
-create_box	1 box
-Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
-  1 by 2 by 2 MPI processor grid
-create_atoms	1 box
-Created 4000 atoms
-  Time spent = 0.00041604 secs
-mass		1 1.0
-
-velocity	all create 3.0 87287
-
-pair_style	lj/cut 2.5
-pair_coeff	1 1 1.0 1.0 2.5
-
-neighbor	0.3 bin
-neigh_modify	every 20 delay 0 check no
-
-fix		1 all nve
-
-#dump		id all atom 50 dump.melt
-
-#dump		2 all image 25 image.*.jpg type type #		axes yes 0.8 0.02 view 60 -30
-#dump_modify	2 pad 3
-
-#dump		3 all movie 25 movie.mpg type type #		axes yes 0.8 0.02 view 60 -30
-#dump_modify	3 pad 3
-
-thermo		50
-run		250
-Neighbor list info ...
-  update every 20 steps, delay 0 steps, check no
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 2.8
-  ghost atom cutoff = 2.8
-  binsize = 1.4, bins = 12 12 12
-  1 neighbor lists, perpetual/occasional/extra = 1 0 0
-  (1) pair lj/cut, perpetual
-      attributes: half, newton on
-      pair build: half/bin/atomonly/newton
-      stencil: half/bin/3d/newton
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 2.705 | 2.705 | 2.705 Mbytes
-Step Temp E_pair E_mol TotEng Press 
-       0            3   -6.7733681            0   -2.2744931   -3.7033504 
-      50    1.6754119   -4.7947589            0   -2.2822693    5.6615925 
-     100    1.6503357    -4.756014            0   -2.2811293    5.8050524 
-     150    1.6596605   -4.7699432            0   -2.2810749    5.7830138 
-     200    1.6371874   -4.7365462            0   -2.2813789    5.9246674 
-     250    1.6323462   -4.7292021            0   -2.2812949    5.9762238 
-Loop time of 0.223329 on 4 procs for 250 steps with 4000 atoms
-
-Performance: 483592.231 tau/day, 1119.426 timesteps/s
-97.3% CPU use with 4 MPI tasks x 1 OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.15881    | 0.16314    | 0.16859    |   0.9 | 73.05
-Neigh   | 0.02472    | 0.025218   | 0.025828   |   0.3 | 11.29
-Comm    | 0.025185   | 0.030091   | 0.034351   |   1.9 | 13.47
-Output  | 0.00015163 | 0.00019169 | 0.00030899 |   0.0 |  0.09
-Modify  | 0.0037532  | 0.0038366  | 0.0040054  |   0.2 |  1.72
-Other   |            | 0.00085    |            |       |  0.38
-
-Nlocal:    1000 ave 1010 max 982 min
-Histogram: 1 0 0 0 0 0 1 0 0 2
-Nghost:    2703.75 ave 2713 max 2689 min
-Histogram: 1 0 0 0 0 0 0 2 0 1
-Neighs:    37915.5 ave 39239 max 36193 min
-Histogram: 1 0 0 0 0 1 1 0 0 1
-
-Total # of neighbors = 151662
-Ave neighs/atom = 37.9155
-Neighbor list builds = 12
-Dangerous builds not checked
-Total wall time: 0:00:00
diff --git a/examples/melt/log.27Nov18.melt.g++.1 b/examples/melt/log.8Apr21.melt.g++.1
similarity index 51%
rename from examples/melt/log.27Nov18.melt.g++.1
rename to examples/melt/log.8Apr21.melt.g++.1
index 69b39e6011..a3b6d003db 100644
--- a/examples/melt/log.27Nov18.melt.g++.1
+++ b/examples/melt/log.8Apr21.melt.g++.1
@@ -1,4 +1,4 @@
-LAMMPS (27 Nov 2018)
+LAMMPS (8 Apr 2021)
   using 1 OpenMP thread(s) per MPI task
 # 3d Lennard-Jones melt
 
@@ -6,17 +6,17 @@ units		lj
 atom_style	atomic
 
 lattice		fcc 0.8442
-Lattice spacing in x,y,z = 1.6796 1.6796 1.6796
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
 region		box block 0 10 0 10 0 10
 create_box	1 box
-Created orthogonal box = (0 0 0) to (16.796 16.796 16.796)
+Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (16.795962 16.795962 16.795962)
   1 by 1 by 1 MPI processor grid
 create_atoms	1 box
 Created 4000 atoms
-  Time spent = 0.000645638 secs
+  create_atoms CPU = 0.002 seconds
 mass		1 1.0
 
-velocity	all create 3.0 87287
+velocity	all create 3.0 87287 loop geom
 
 pair_style	lj/cut 2.5
 pair_coeff	1 1 1.0 1.0 2.5
@@ -48,38 +48,38 @@ Neighbor list info ...
       pair build: half/bin/atomonly/newton
       stencil: half/bin/3d/newton
       bin: standard
-Per MPI rank memory allocation (min/avg/max) = 3.221 | 3.221 | 3.221 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 3.222 | 3.222 | 3.222 Mbytes
 Step Temp E_pair E_mol TotEng Press 
        0            3   -6.7733681            0   -2.2744931   -3.7033504 
-      50    1.6758903   -4.7955425            0   -2.2823355     5.670064 
-     100    1.6458363   -4.7492704            0   -2.2811332    5.8691042 
-     150    1.6324555   -4.7286791            0    -2.280608    5.9589514 
-     200    1.6630725   -4.7750988            0   -2.2811136    5.7364886 
-     250    1.6275257   -4.7224992            0    -2.281821    5.9567365 
-Loop time of 0.729809 on 1 procs for 250 steps with 4000 atoms
+      50    1.6842865   -4.8082494            0   -2.2824513    5.5666131 
+     100    1.6712577   -4.7875609            0    -2.281301    5.6613913 
+     150    1.6444751   -4.7471034            0   -2.2810074    5.8614211 
+     200    1.6471542   -4.7509053            0   -2.2807916    5.8805431 
+     250    1.6645597   -4.7774327            0   -2.2812174    5.7526089 
+Loop time of 1.61045 on 1 procs for 250 steps with 4000 atoms
 
-Performance: 147983.915 tau/day, 342.555 timesteps/s
+Performance: 67062.020 tau/day, 155.236 timesteps/s
 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.60661    | 0.60661    | 0.60661    |   0.0 | 83.12
-Neigh   | 0.092198   | 0.092198   | 0.092198   |   0.0 | 12.63
-Comm    | 0.013581   | 0.013581   | 0.013581   |   0.0 |  1.86
-Output  | 0.0001452  | 0.0001452  | 0.0001452  |   0.0 |  0.02
-Modify  | 0.014395   | 0.014395   | 0.014395   |   0.0 |  1.97
-Other   |            | 0.002878   |            |       |  0.39
+Pair    | 1.3961     | 1.3961     | 1.3961     |   0.0 | 86.69
+Neigh   | 0.13555    | 0.13555    | 0.13555    |   0.0 |  8.42
+Comm    | 0.037732   | 0.037732   | 0.037732   |   0.0 |  2.34
+Output  | 0.0003345  | 0.0003345  | 0.0003345  |   0.0 |  0.02
+Modify  | 0.038016   | 0.038016   | 0.038016   |   0.0 |  2.36
+Other   |            | 0.002731   |            |       |  0.17
 
-Nlocal:    4000 ave 4000 max 4000 min
+Nlocal:        4000.00 ave        4000 max        4000 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    5499 ave 5499 max 5499 min
+Nghost:        5506.00 ave        5506 max        5506 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    151513 ave 151513 max 151513 min
+Neighs:        151788.0 ave      151788 max      151788 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
 
-Total # of neighbors = 151513
-Ave neighs/atom = 37.8783
+Total # of neighbors = 151788
+Ave neighs/atom = 37.947000
 Neighbor list builds = 12
 Dangerous builds not checked
-Total wall time: 0:00:00
+Total wall time: 0:00:01
diff --git a/examples/melt/log.8Apr21.melt.g++.4 b/examples/melt/log.8Apr21.melt.g++.4
new file mode 100644
index 0000000000..1edbeac7aa
--- /dev/null
+++ b/examples/melt/log.8Apr21.melt.g++.4
@@ -0,0 +1,85 @@
+LAMMPS (8 Apr 2021)
+  using 1 OpenMP thread(s) per MPI task
+# 3d Lennard-Jones melt
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 0.8442
+Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
+region		box block 0 10 0 10 0 10
+create_box	1 box
+Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (16.795962 16.795962 16.795962)
+  1 by 2 by 2 MPI processor grid
+create_atoms	1 box
+Created 4000 atoms
+  create_atoms CPU = 0.001 seconds
+mass		1 1.0
+
+velocity	all create 3.0 87287 loop geom
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	every 20 delay 0 check no
+
+fix		1 all nve
+
+#dump		id all atom 50 dump.melt
+
+#dump		2 all image 25 image.*.jpg type type #		axes yes 0.8 0.02 view 60 -30
+#dump_modify	2 pad 3
+
+#dump		3 all movie 25 movie.mpg type type #		axes yes 0.8 0.02 view 60 -30
+#dump_modify	3 pad 3
+
+thermo		50
+run		250
+Neighbor list info ...
+  update every 20 steps, delay 0 steps, check no
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 2.8
+  ghost atom cutoff = 2.8
+  binsize = 1.4, bins = 12 12 12
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/cut, perpetual
+      attributes: half, newton on
+      pair build: half/bin/atomonly/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 2.706 | 2.706 | 2.706 Mbytes
+Step Temp E_pair E_mol TotEng Press 
+       0            3   -6.7733681            0   -2.2744931   -3.7033504 
+      50    1.6842865   -4.8082494            0   -2.2824513    5.5666131 
+     100    1.6712577   -4.7875609            0    -2.281301    5.6613913 
+     150    1.6444751   -4.7471034            0   -2.2810074    5.8614211 
+     200    1.6471542   -4.7509053            0   -2.2807916    5.8805431 
+     250    1.6645597   -4.7774327            0   -2.2812174    5.7526089 
+Loop time of 0.490832 on 4 procs for 250 steps with 4000 atoms
+
+Performance: 220034.754 tau/day, 509.340 timesteps/s
+96.7% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.35932    | 0.37256    | 0.38746    |   1.9 | 75.90
+Neigh   | 0.035928   | 0.038449   | 0.042344   |   1.3 |  7.83
+Comm    | 0.053452   | 0.068917   | 0.08485    |   5.3 | 14.04
+Output  | 0.00015545 | 0.00023746 | 0.00047684 |   0.0 |  0.05
+Modify  | 0.0096958  | 0.0097951  | 0.0098989  |   0.1 |  2.00
+Other   |            | 0.0008721  |            |       |  0.18
+
+Nlocal:        1000.00 ave        1008 max         987 min
+Histogram: 1 0 0 0 0 0 1 0 1 1
+Nghost:        2711.25 ave        2728 max        2693 min
+Histogram: 1 0 0 0 0 2 0 0 0 1
+Neighs:        37947.0 ave       38966 max       37338 min
+Histogram: 1 1 0 1 0 0 0 0 0 1
+
+Total # of neighbors = 151788
+Ave neighs/atom = 37.947000
+Neighbor list builds = 12
+Dangerous builds not checked
+Total wall time: 0:00:00
diff --git a/examples/mliap/Cu.nn.mliap.model b/examples/mliap/Cu.nn.mliap.model
new file mode 120000
index 0000000000..5905004548
--- /dev/null
+++ b/examples/mliap/Cu.nn.mliap.model
@@ -0,0 +1 @@
+../../potentials/Cu.nn.mliap.model
\ No newline at end of file
diff --git a/examples/mliap/Cu.snap.mliap.descriptor b/examples/mliap/Cu.snap.mliap.descriptor
new file mode 120000
index 0000000000..6cc612ec54
--- /dev/null
+++ b/examples/mliap/Cu.snap.mliap.descriptor
@@ -0,0 +1 @@
+../../potentials/Cu.snap.mliap.descriptor
\ No newline at end of file
diff --git a/examples/mliap/README b/examples/mliap/README
index af848e42ba..c16fa218e0 100644
--- a/examples/mliap/README
+++ b/examples/mliap/README
@@ -101,3 +101,12 @@ pickle data that will execute arbitrary code during unpickling. Never
 load data that could have come from an untrusted source, or that 
 could have been tampered with. Only load data you trust.
 
+in.mliap.nn.Ta06A
+-------------------
+Run linear SNAP using the "nn" model style, equivalent to examples/snap/in.snap.Ta06A
+
+in.mliap.nn.cu
+-------------------------
+Run a neural network potential for Cu, a combination of SNAP descriptors and the "nn" model style
+
+
diff --git a/examples/mliap/Ta06A.nn.mliap b/examples/mliap/Ta06A.nn.mliap
new file mode 120000
index 0000000000..b3a3b9fdbd
--- /dev/null
+++ b/examples/mliap/Ta06A.nn.mliap
@@ -0,0 +1 @@
+../../potentials/Ta06A.nn.mliap
\ No newline at end of file
diff --git a/examples/mliap/Ta06A.nn.mliap.model b/examples/mliap/Ta06A.nn.mliap.model
new file mode 120000
index 0000000000..a67f930cf8
--- /dev/null
+++ b/examples/mliap/Ta06A.nn.mliap.model
@@ -0,0 +1 @@
+../../potentials/Ta06A.nn.mliap.model
\ No newline at end of file
diff --git a/examples/mliap/Ta06A.pytorch.mliap b/examples/mliap/Ta06A.pytorch.mliap
new file mode 120000
index 0000000000..22bb47850e
--- /dev/null
+++ b/examples/mliap/Ta06A.pytorch.mliap
@@ -0,0 +1 @@
+../../potentials/Ta06A.pytorch.mliap
\ No newline at end of file
diff --git a/examples/mliap/in.mliap.nn.Cu b/examples/mliap/in.mliap.nn.Cu
new file mode 100644
index 0000000000..7ac7d4b56e
--- /dev/null
+++ b/examples/mliap/in.mliap.nn.Cu
@@ -0,0 +1,53 @@
+# Demonstrate MLIAP interface to SNAP nn Cu potential
+
+# Initialize simulation
+
+variable nsteps index 100
+variable nrep equal 4
+variable a equal 3.621262
+units           metal
+
+# generate the box and atom positions using a FCC lattice
+
+variable nx equal ${nrep}
+variable ny equal ${nrep}
+variable nz equal ${nrep}
+
+boundary        p p p
+
+lattice         fcc $a
+region          box block 0 ${nx} 0 ${ny} 0 ${nz}
+create_box      1 box
+create_atoms    1 box
+
+mass 1 63.546
+
+# choose potential
+
+pair_style mliap model nn Cu.nn.mliap.model descriptor sna Cu.snap.mliap.descriptor
+pair_coeff * * Cu
+
+# Setup output
+
+compute  eatom all pe/atom
+compute  energy all reduce sum c_eatom
+
+compute  satom all stress/atom NULL
+compute  str all reduce sum c_satom[1] c_satom[2] c_satom[3]
+variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
+
+thermo_style    custom step temp epair c_energy etotal press v_press
+thermo          10
+thermo_modify norm yes
+
+# Set up NVE run
+
+timestep 0.5e-3
+neighbor 1.0 bin
+neigh_modify once no every 1 delay 0 check yes
+
+# Run MD
+
+velocity all create 300.0 4928459 loop geom
+fix 1 all nve
+run             ${nsteps}
diff --git a/examples/mliap/in.mliap.nn.Ta06A b/examples/mliap/in.mliap.nn.Ta06A
new file mode 100644
index 0000000000..41c448a232
--- /dev/null
+++ b/examples/mliap/in.mliap.nn.Ta06A
@@ -0,0 +1,53 @@
+# Demonstrate MLIAP interface to linear SNAP potential
+
+# Initialize simulation
+
+variable nsteps index 100
+variable nrep equal 4
+variable a equal 3.316
+units           metal
+
+# generate the box and atom positions using a BCC lattice
+
+variable nx equal ${nrep}
+variable ny equal ${nrep}
+variable nz equal ${nrep}
+
+boundary        p p p
+
+lattice         bcc $a
+region          box block 0 ${nx} 0 ${ny} 0 ${nz}
+create_box      1 box
+create_atoms    1 box
+
+mass 1 180.88
+
+# choose potential
+
+include Ta06A.nn.mliap
+
+# Setup output
+
+compute  eatom all pe/atom
+compute  energy all reduce sum c_eatom
+
+compute  satom all stress/atom NULL
+compute  str all reduce sum c_satom[1] c_satom[2] c_satom[3]
+variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
+
+thermo_style    custom step temp epair c_energy etotal press v_press
+thermo          10
+thermo_modify norm yes
+
+# Set up NVE run
+
+timestep 0.5e-3
+neighbor 1.0 bin
+neigh_modify once no every 1 delay 0 check yes
+
+# Run MD
+
+velocity all create 300.0 4928459 loop geom
+fix 1 all nve
+run             ${nsteps}
+
diff --git a/examples/mliap/in.mliap.pytorch.Ta06A b/examples/mliap/in.mliap.pytorch.Ta06A
index 59cdcc8c81..e346c8a864 100644
--- a/examples/mliap/in.mliap.pytorch.Ta06A
+++ b/examples/mliap/in.mliap.pytorch.Ta06A
@@ -24,7 +24,7 @@ mass 1 180.88
 
 # choose potential
 
-include Ta06A.mliap.pytorch
+include Ta06A.pytorch.mliap
 
 # Setup output
 
diff --git a/examples/mliap/log.03Mar21.mliap.nn.Cu.g++.1 b/examples/mliap/log.03Mar21.mliap.nn.Cu.g++.1
new file mode 100644
index 0000000000..151972e99a
--- /dev/null
+++ b/examples/mliap/log.03Mar21.mliap.nn.Cu.g++.1
@@ -0,0 +1,134 @@
+LAMMPS (10 Feb 2021)
+  using 1 OpenMP thread(s) per MPI task
+# Demonstrate MLIAP interface to SNAP nn Cu potential
+
+# Initialize simulation
+
+variable nsteps index 100
+variable nrep equal 4
+variable a equal 3.621262
+units           metal
+
+# generate the box and atom positions using a FCC lattice
+
+variable nx equal ${nrep}
+variable nx equal 4
+variable ny equal ${nrep}
+variable ny equal 4
+variable nz equal ${nrep}
+variable nz equal 4
+
+boundary        p p p
+
+lattice         fcc $a
+lattice         fcc 3.621262
+Lattice spacing in x,y,z = 3.6212620 3.6212620 3.6212620
+region          box block 0 ${nx} 0 ${ny} 0 ${nz}
+region          box block 0 4 0 ${ny} 0 ${nz}
+region          box block 0 4 0 4 0 ${nz}
+region          box block 0 4 0 4 0 4
+create_box      1 box
+Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (14.485048 14.485048 14.485048)
+  1 by 1 by 1 MPI processor grid
+create_atoms    1 box
+Created 256 atoms
+  create_atoms CPU = 0.000 seconds
+
+mass 1 63.546
+
+# choose potential
+
+pair_style mliap model nn Cu.nn.mliap.model descriptor sna Cu.snap.mliap.descriptor
+Reading potential file Cu.nn.mliap.model with DATE: 2021-03-03
+Reading potential file Cu.snap.mliap.descriptor with DATE: 2021-03-03
+SNAP keyword rcutfac 5.0 
+SNAP keyword twojmax 6 
+SNAP keyword nelems 1 
+SNAP keyword elems Cu 
+SNAP keyword radelems 0.5 
+SNAP keyword welems 1.0 
+SNAP keyword rfac0 0.99363 
+SNAP keyword rmin0 0 
+SNAP keyword bzeroflag 0 
+SNAP keyword switchflag 1 
+pair_coeff * * Cu
+
+# Setup output
+
+compute  eatom all pe/atom
+compute  energy all reduce sum c_eatom
+
+compute  satom all stress/atom NULL
+compute  str all reduce sum c_satom[1] c_satom[2] c_satom[3]
+variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
+
+thermo_style    custom step temp epair c_energy etotal press v_press
+thermo          10
+thermo_modify norm yes
+
+# Set up NVE run
+
+timestep 0.5e-3
+neighbor 1.0 bin
+neigh_modify once no every 1 delay 0 check yes
+
+# Run MD
+
+velocity all create 300.0 4928459 loop geom
+fix 1 all nve
+run             ${nsteps}
+run             100
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 6
+  ghost atom cutoff = 6
+  binsize = 3, bins = 5 5 5
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair mliap, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 31.17 | 31.17 | 31.17 Mbytes
+Step Temp E_pair c_energy TotEng Press v_press 
+       0          300   -4.0935581   -4.0935581   -4.0549315   -2916.7505    2916.7505 
+      10    294.19698   -4.0927997   -4.0927997   -4.0549203   -2653.7504    2653.7504 
+      20    277.15991   -4.0905816   -4.0905816   -4.0548958   -1875.7718    1875.7718 
+      30    250.30462   -4.0870777   -4.0870777   -4.0548496   -618.45378    618.45378 
+      40    215.94455   -4.0825861   -4.0825861   -4.0547821    1014.6151   -1014.6151 
+      50    177.29307   -4.0775299   -4.0775299   -4.0547025    2846.7675   -2846.7675 
+      60    138.26899    -4.072429    -4.072429   -4.0546261    4698.9654   -4698.9654 
+      70    103.04321   -4.0678341   -4.0678341   -4.0545667    6401.8077   -6401.8077 
+      80    75.426905   -4.0642423   -4.0642423   -4.0545307    7766.2217   -7766.2217 
+      90    58.150738   -4.0620015   -4.0620015   -4.0545143    8668.0598   -8668.0598 
+     100    52.301012   -4.0612408   -4.0612408   -4.0545067    9049.3141   -9049.3141 
+Loop time of 12.7584 on 1 procs for 100 steps with 256 atoms
+
+Performance: 0.339 ns/day, 70.880 hours/ns, 7.838 timesteps/s
+100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 12.755     | 12.755     | 12.755     |   0.0 | 99.97
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.0014069  | 0.0014069  | 0.0014069  |   0.0 |  0.01
+Output  | 0.00085897 | 0.00085897 | 0.00085897 |   0.0 |  0.01
+Modify  | 0.00075486 | 0.00075486 | 0.00075486 |   0.0 |  0.01
+Other   |            | 0.0003242  |            |       |  0.00
+
+Nlocal:        256.000 ave         256 max         256 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:        1431.00 ave        1431 max        1431 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:         0.00000 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:      19968.0 ave       19968 max       19968 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 19968
+Ave neighs/atom = 78.000000
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:12
diff --git a/examples/mliap/log.03Mar21.mliap.nn.Cu.g++.4 b/examples/mliap/log.03Mar21.mliap.nn.Cu.g++.4
new file mode 100644
index 0000000000..a7be3b1415
--- /dev/null
+++ b/examples/mliap/log.03Mar21.mliap.nn.Cu.g++.4
@@ -0,0 +1,134 @@
+LAMMPS (10 Feb 2021)
+  using 1 OpenMP thread(s) per MPI task
+# Demonstrate MLIAP interface to SNAP nn Cu potential
+
+# Initialize simulation
+
+variable nsteps index 100
+variable nrep equal 4
+variable a equal 3.621262
+units           metal
+
+# generate the box and atom positions using a FCC lattice
+
+variable nx equal ${nrep}
+variable nx equal 4
+variable ny equal ${nrep}
+variable ny equal 4
+variable nz equal ${nrep}
+variable nz equal 4
+
+boundary        p p p
+
+lattice         fcc $a
+lattice         fcc 3.621262
+Lattice spacing in x,y,z = 3.6212620 3.6212620 3.6212620
+region          box block 0 ${nx} 0 ${ny} 0 ${nz}
+region          box block 0 4 0 ${ny} 0 ${nz}
+region          box block 0 4 0 4 0 ${nz}
+region          box block 0 4 0 4 0 4
+create_box      1 box
+Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (14.485048 14.485048 14.485048)
+  1 by 2 by 2 MPI processor grid
+create_atoms    1 box
+Created 256 atoms
+  create_atoms CPU = 0.000 seconds
+
+mass 1 63.546
+
+# choose potential
+
+pair_style mliap model nn Cu.nn.mliap.model descriptor sna Cu.snap.mliap.descriptor
+Reading potential file Cu.nn.mliap.model with DATE: 2021-03-03
+Reading potential file Cu.snap.mliap.descriptor with DATE: 2021-03-03
+SNAP keyword rcutfac 5.0 
+SNAP keyword twojmax 6 
+SNAP keyword nelems 1 
+SNAP keyword elems Cu 
+SNAP keyword radelems 0.5 
+SNAP keyword welems 1.0 
+SNAP keyword rfac0 0.99363 
+SNAP keyword rmin0 0 
+SNAP keyword bzeroflag 0 
+SNAP keyword switchflag 1 
+pair_coeff * * Cu
+
+# Setup output
+
+compute  eatom all pe/atom
+compute  energy all reduce sum c_eatom
+
+compute  satom all stress/atom NULL
+compute  str all reduce sum c_satom[1] c_satom[2] c_satom[3]
+variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
+
+thermo_style    custom step temp epair c_energy etotal press v_press
+thermo          10
+thermo_modify norm yes
+
+# Set up NVE run
+
+timestep 0.5e-3
+neighbor 1.0 bin
+neigh_modify once no every 1 delay 0 check yes
+
+# Run MD
+
+velocity all create 300.0 4928459 loop geom
+fix 1 all nve
+run             ${nsteps}
+run             100
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 6
+  ghost atom cutoff = 6
+  binsize = 3, bins = 5 5 5
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair mliap, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 30.85 | 30.85 | 30.85 Mbytes
+Step Temp E_pair c_energy TotEng Press v_press 
+       0          300   -4.0935581   -4.0935581   -4.0549315   -2916.7505    2916.7505 
+      10    294.19698   -4.0927997   -4.0927997   -4.0549203   -2653.7504    2653.7504 
+      20    277.15991   -4.0905816   -4.0905816   -4.0548958   -1875.7718    1875.7718 
+      30    250.30462   -4.0870777   -4.0870777   -4.0548496   -618.45378    618.45378 
+      40    215.94455   -4.0825861   -4.0825861   -4.0547821    1014.6151   -1014.6151 
+      50    177.29307   -4.0775299   -4.0775299   -4.0547025    2846.7675   -2846.7675 
+      60    138.26899    -4.072429    -4.072429   -4.0546261    4698.9654   -4698.9654 
+      70    103.04321   -4.0678341   -4.0678341   -4.0545667    6401.8077   -6401.8077 
+      80    75.426905   -4.0642423   -4.0642423   -4.0545307    7766.2217   -7766.2217 
+      90    58.150738   -4.0620015   -4.0620015   -4.0545143    8668.0598   -8668.0598 
+     100    52.301012   -4.0612408   -4.0612408   -4.0545067    9049.3141   -9049.3141 
+Loop time of 3.22769 on 4 procs for 100 steps with 256 atoms
+
+Performance: 1.338 ns/day, 17.932 hours/ns, 30.982 timesteps/s
+100.0% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 3.19       | 3.2037     | 3.2196     |   0.7 | 99.26
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.0061415  | 0.022081   | 0.035855   |   8.9 |  0.68
+Output  | 0.00093221 | 0.00094824 | 0.00098861 |   0.0 |  0.03
+Modify  | 0.0002173  | 0.00022773 | 0.00024477 |   0.0 |  0.01
+Other   |            | 0.0006805  |            |       |  0.02
+
+Nlocal:        64.0000 ave          64 max          64 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost:        843.000 ave         843 max         843 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Neighs:         0.00000 ave           0 max           0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:      4992.00 ave        4992 max        4992 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 19968
+Ave neighs/atom = 78.000000
+Neighbor list builds = 0
+Dangerous builds = 0
+Total wall time: 0:00:03
diff --git a/examples/mliap/log.03Mar21.mliap.nn.Ta06A.g++.1 b/examples/mliap/log.03Mar21.mliap.nn.Ta06A.g++.1
new file mode 100644
index 0000000000..e22afa65f0
--- /dev/null
+++ b/examples/mliap/log.03Mar21.mliap.nn.Ta06A.g++.1
@@ -0,0 +1,157 @@
+LAMMPS (10 Feb 2021)
+  using 1 OpenMP thread(s) per MPI task
+# Demonstrate MLIAP interface to linear SNAP potential
+
+# Initialize simulation
+
+variable nsteps index 100
+variable nrep equal 4
+variable a equal 3.316
+units           metal
+
+# generate the box and atom positions using a BCC lattice
+
+variable nx equal ${nrep}
+variable nx equal 4
+variable ny equal ${nrep}
+variable ny equal 4
+variable nz equal ${nrep}
+variable nz equal 4
+
+boundary        p p p
+
+lattice         bcc $a
+lattice         bcc 3.316
+Lattice spacing in x,y,z = 3.3160000 3.3160000 3.3160000
+region          box block 0 ${nx} 0 ${ny} 0 ${nz}
+region          box block 0 4 0 ${ny} 0 ${nz}
+region          box block 0 4 0 4 0 ${nz}
+region          box block 0 4 0 4 0 4
+create_box      1 box
+Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (13.264000 13.264000 13.264000)
+  1 by 1 by 1 MPI processor grid
+create_atoms    1 box
+Created 128 atoms
+  create_atoms CPU = 0.000 seconds
+
+mass 1 180.88
+
+# choose potential
+
+include Ta06A.nn.mliap
+# DATE: 2014-09-05 UNITS: metal CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014)
+
+# Definition of SNAP potential Ta_Cand06A
+# Assumes 1 LAMMPS atom type
+
+variable zblcutinner equal 4
+variable zblcutouter equal 4.8
+variable zblz equal 73
+
+# Specify hybrid with SNAP, ZBL
+
+pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} mliap model nn Ta06A.nn.mliap.model descriptor sna Ta06A.mliap.descriptor
+pair_style hybrid/overlay zbl 4 ${zblcutouter} mliap model nn Ta06A.nn.mliap.model descriptor sna Ta06A.mliap.descriptor
+pair_style hybrid/overlay zbl 4 4.8 mliap model nn Ta06A.nn.mliap.model descriptor sna Ta06A.mliap.descriptor
+Reading potential file Ta06A.nn.mliap.model with DATE: 2021-03-03
+Reading potential file Ta06A.mliap.descriptor with DATE: 2014-09-05
+SNAP keyword rcutfac 4.67637 
+SNAP keyword twojmax 6 
+SNAP keyword nelems 1 
+SNAP keyword elems Ta 
+SNAP keyword radelems 0.5 
+SNAP keyword welems 1 
+SNAP keyword rfac0 0.99363 
+SNAP keyword rmin0 0 
+SNAP keyword bzeroflag 0 
+pair_coeff 1 1 zbl ${zblz} ${zblz}
+pair_coeff 1 1 zbl 73 ${zblz}
+pair_coeff 1 1 zbl 73 73
+pair_coeff * * mliap Ta
+
+
+# Setup output
+
+compute  eatom all pe/atom
+compute  energy all reduce sum c_eatom
+
+compute  satom all stress/atom NULL
+compute  str all reduce sum c_satom[1] c_satom[2] c_satom[3]
+variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
+
+thermo_style    custom step temp epair c_energy etotal press v_press
+thermo          10
+thermo_modify norm yes
+
+# Set up NVE run
+
+timestep 0.5e-3
+neighbor 1.0 bin
+neigh_modify once no every 1 delay 0 check yes
+
+# Run MD
+
+velocity all create 300.0 4928459 loop geom
+fix 1 all nve
+run             ${nsteps}
+run             100
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 5.8
+  ghost atom cutoff = 5.8
+  binsize = 2.9, bins = 5 5 5
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair zbl, perpetual, half/full from (2)
+      attributes: half, newton on
+      pair build: halffull/newton
+      stencil: none
+      bin: none
+  (2) pair mliap, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 18.15 | 18.15 | 18.15 Mbytes
+Step Temp E_pair c_energy TotEng Press v_press 
+       0          300    -11.85157    -11.85157   -11.813095    2717.1661   -2717.1661 
+      10    296.01467   -11.851059   -11.851059   -11.813095    2697.4796   -2697.4796 
+      20    284.53666   -11.849587   -11.849587   -11.813095    2289.1527   -2289.1527 
+      30    266.51577   -11.847275   -11.847275   -11.813095    1851.7131   -1851.7131 
+      40    243.05007   -11.844266   -11.844266   -11.813095     1570.684    -1570.684 
+      50    215.51032   -11.840734   -11.840734   -11.813094    1468.1899   -1468.1899 
+      60    185.48331   -11.836883   -11.836883   -11.813094    1524.8757   -1524.8757 
+      70     154.6736   -11.832931   -11.832931   -11.813094    1698.3351   -1698.3351 
+      80    124.79303   -11.829099   -11.829099   -11.813094    1947.0715   -1947.0715 
+      90    97.448054   -11.825592   -11.825592   -11.813094    2231.9563   -2231.9563 
+     100    74.035418   -11.822589   -11.822589   -11.813094    2515.8526   -2515.8526 
+Loop time of 3.05207 on 1 procs for 100 steps with 128 atoms
+
+Performance: 1.415 ns/day, 16.956 hours/ns, 32.765 timesteps/s
+100.0% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 3.0503     | 3.0503     | 3.0503     |   0.0 | 99.94
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.00072395 | 0.00072395 | 0.00072395 |   0.0 |  0.02
+Output  | 0.00050893 | 0.00050893 | 0.00050893 |   0.0 |  0.02
+Modify  | 0.00037375 | 0.00037375 | 0.00037375 |   0.0 |  0.01
+Other   |            | 0.0001878  |            |       |  0.01
+
+Nlocal:        128.000 ave         128 max         128 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:        727.000 ave         727 max         727 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:        3712.00 ave        3712 max        3712 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+FullNghs:      7424.00 ave        7424 max        7424 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 7424
+Ave neighs/atom = 58.000000
+Neighbor list builds = 0
+Dangerous builds = 0
+
+Total wall time: 0:00:03
diff --git a/examples/mliap/log.03Mar21.mliap.nn.Ta06A.g++.4 b/examples/mliap/log.03Mar21.mliap.nn.Ta06A.g++.4
new file mode 100644
index 0000000000..b0fdd57ce2
--- /dev/null
+++ b/examples/mliap/log.03Mar21.mliap.nn.Ta06A.g++.4
@@ -0,0 +1,157 @@
+LAMMPS (10 Feb 2021)
+  using 1 OpenMP thread(s) per MPI task
+# Demonstrate MLIAP interface to linear SNAP potential
+
+# Initialize simulation
+
+variable nsteps index 100
+variable nrep equal 4
+variable a equal 3.316
+units           metal
+
+# generate the box and atom positions using a BCC lattice
+
+variable nx equal ${nrep}
+variable nx equal 4
+variable ny equal ${nrep}
+variable ny equal 4
+variable nz equal ${nrep}
+variable nz equal 4
+
+boundary        p p p
+
+lattice         bcc $a
+lattice         bcc 3.316
+Lattice spacing in x,y,z = 3.3160000 3.3160000 3.3160000
+region          box block 0 ${nx} 0 ${ny} 0 ${nz}
+region          box block 0 4 0 ${ny} 0 ${nz}
+region          box block 0 4 0 4 0 ${nz}
+region          box block 0 4 0 4 0 4
+create_box      1 box
+Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (13.264000 13.264000 13.264000)
+  1 by 2 by 2 MPI processor grid
+create_atoms    1 box
+Created 128 atoms
+  create_atoms CPU = 0.000 seconds
+
+mass 1 180.88
+
+# choose potential
+
+include Ta06A.nn.mliap
+# DATE: 2014-09-05 UNITS: metal CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014)
+
+# Definition of SNAP potential Ta_Cand06A
+# Assumes 1 LAMMPS atom type
+
+variable zblcutinner equal 4
+variable zblcutouter equal 4.8
+variable zblz equal 73
+
+# Specify hybrid with SNAP, ZBL
+
+pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} mliap model nn Ta06A.nn.mliap.model descriptor sna Ta06A.mliap.descriptor
+pair_style hybrid/overlay zbl 4 ${zblcutouter} mliap model nn Ta06A.nn.mliap.model descriptor sna Ta06A.mliap.descriptor
+pair_style hybrid/overlay zbl 4 4.8 mliap model nn Ta06A.nn.mliap.model descriptor sna Ta06A.mliap.descriptor
+Reading potential file Ta06A.nn.mliap.model with DATE: 2021-03-03
+Reading potential file Ta06A.mliap.descriptor with DATE: 2014-09-05
+SNAP keyword rcutfac 4.67637 
+SNAP keyword twojmax 6 
+SNAP keyword nelems 1 
+SNAP keyword elems Ta 
+SNAP keyword radelems 0.5 
+SNAP keyword welems 1 
+SNAP keyword rfac0 0.99363 
+SNAP keyword rmin0 0 
+SNAP keyword bzeroflag 0 
+pair_coeff 1 1 zbl ${zblz} ${zblz}
+pair_coeff 1 1 zbl 73 ${zblz}
+pair_coeff 1 1 zbl 73 73
+pair_coeff * * mliap Ta
+
+
+# Setup output
+
+compute  eatom all pe/atom
+compute  energy all reduce sum c_eatom
+
+compute  satom all stress/atom NULL
+compute  str all reduce sum c_satom[1] c_satom[2] c_satom[3]
+variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
+
+thermo_style    custom step temp epair c_energy etotal press v_press
+thermo          10
+thermo_modify norm yes
+
+# Set up NVE run
+
+timestep 0.5e-3
+neighbor 1.0 bin
+neigh_modify once no every 1 delay 0 check yes
+
+# Run MD
+
+velocity all create 300.0 4928459 loop geom
+fix 1 all nve
+run             ${nsteps}
+run             100
+Neighbor list info ...
+  update every 1 steps, delay 0 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 5.8
+  ghost atom cutoff = 5.8
+  binsize = 2.9, bins = 5 5 5
+  2 neighbor lists, perpetual/occasional/extra = 2 0 0
+  (1) pair zbl, perpetual, half/full from (2)
+      attributes: half, newton on
+      pair build: halffull/newton
+      stencil: none
+      bin: none
+  (2) pair mliap, perpetual
+      attributes: full, newton on
+      pair build: full/bin/atomonly
+      stencil: full/bin/3d
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 18.06 | 18.06 | 18.06 Mbytes
+Step Temp E_pair c_energy TotEng Press v_press 
+       0          300    -11.85157    -11.85157   -11.813095    2717.1661   -2717.1661 
+      10    296.01467   -11.851059   -11.851059   -11.813095    2697.4796   -2697.4796 
+      20    284.53666   -11.849587   -11.849587   -11.813095    2289.1527   -2289.1527 
+      30    266.51577   -11.847275   -11.847275   -11.813095    1851.7131   -1851.7131 
+      40    243.05007   -11.844266   -11.844266   -11.813095     1570.684    -1570.684 
+      50    215.51032   -11.840734   -11.840734   -11.813094    1468.1899   -1468.1899 
+      60    185.48331   -11.836883   -11.836883   -11.813094    1524.8757   -1524.8757 
+      70     154.6736   -11.832931   -11.832931   -11.813094    1698.3351   -1698.3351 
+      80    124.79303   -11.829099   -11.829099   -11.813094    1947.0715   -1947.0715 
+      90    97.448054   -11.825592   -11.825592   -11.813094    2231.9563   -2231.9563 
+     100    74.035418   -11.822589   -11.822589   -11.813094    2515.8526   -2515.8526 
+Loop time of 0.858301 on 4 procs for 100 steps with 128 atoms
+
+Performance: 5.033 ns/day, 4.768 hours/ns, 116.509 timesteps/s
+100.2% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.75351    | 0.79999    | 0.85429    |   4.2 | 93.21
+Neigh   | 0          | 0          | 0          |   0.0 |  0.00
+Comm    | 0.0026857  | 0.057019   | 0.10354    |  15.8 |  6.64
+Output  | 0.00078796 | 0.00080864 | 0.00085671 |   0.0 |  0.09
+Modify  | 0.00011437 | 0.00012275 | 0.00013339 |   0.0 |  0.01
+Other   |            | 0.0003564  |            |       |  0.04
+
+Nlocal:        32.0000 ave          32 max          32 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Nghost:        431.000 ave         431 max         431 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+Neighs:        928.000 ave         928 max         928 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+FullNghs:      1856.00 ave        1856 max        1856 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 7424
+Ave neighs/atom = 58.000000
+Neighbor list builds = 0
+Dangerous builds = 0
+
+Total wall time: 0:00:00
diff --git a/examples/mliap/log.04Dec20.mliap.pytorch.Ta06A.g++.1 b/examples/mliap/log.04Dec20.mliap.pytorch.Ta06A.g++.1
index f56a79650e..0527e40757 100644
--- a/examples/mliap/log.04Dec20.mliap.pytorch.Ta06A.g++.1
+++ b/examples/mliap/log.04Dec20.mliap.pytorch.Ta06A.g++.1
@@ -1,5 +1,5 @@
-LAMMPS (30 Nov 2020)
-  using 48 OpenMP thread(s) per MPI task
+LAMMPS (10 Feb 2021)
+  using 1 OpenMP thread(s) per MPI task
 # Demonstrate MLIAP/PyTorch interface to linear SNAP potential
 
 # Initialize simulation
@@ -32,13 +32,13 @@ Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (13.264000 13.264000
   1 by 1 by 1 MPI processor grid
 create_atoms    1 box
 Created 128 atoms
-  create_atoms CPU = 0.002 seconds
+  create_atoms CPU = 0.000 seconds
 
 mass 1 180.88
 
 # choose potential
 
-include Ta06A.mliap.pytorch
+include Ta06A.pytorch.mliap
 # DATE: 2014-09-05 UNITS: metal CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014)
 
 # Definition of SNAP potential Ta_Cand06A
@@ -50,9 +50,9 @@ variable zblz equal 73
 
 # Specify hybrid with SNAP, ZBL
 
-pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} mliap model mliappy Ta06A.mliap.pytorch.model.pkl descriptor sna Ta06A.mliap.descriptor
-pair_style hybrid/overlay zbl 4 ${zblcutouter} mliap model mliappy Ta06A.mliap.pytorch.model.pkl descriptor sna Ta06A.mliap.descriptor
-pair_style hybrid/overlay zbl 4 4.8 mliap model mliappy Ta06A.mliap.pytorch.model.pkl descriptor sna Ta06A.mliap.descriptor
+pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} mliap model mliappy Ta06A.mliap.pytorch.model.pt descriptor sna Ta06A.mliap.descriptor
+pair_style hybrid/overlay zbl 4 ${zblcutouter} mliap model mliappy Ta06A.mliap.pytorch.model.pt descriptor sna Ta06A.mliap.descriptor
+pair_style hybrid/overlay zbl 4 4.8 mliap model mliappy Ta06A.mliap.pytorch.model.pt descriptor sna Ta06A.mliap.descriptor
 Loading python model complete.
 Reading potential file Ta06A.mliap.descriptor with DATE: 2014-09-05
 SNAP keyword rcutfac 4.67637 
@@ -112,7 +112,7 @@ Neighbor list info ...
       pair build: full/bin/atomonly
       stencil: full/bin/3d
       bin: standard
-Per MPI rank memory allocation (min/avg/max) = 159.8 | 159.8 | 159.8 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 18.15 | 18.15 | 18.15 Mbytes
 Step Temp E_pair c_energy TotEng Press v_press 
        0          300    -11.85157    -11.85157   -11.813095    2717.1661   -2717.1661 
       10    296.01467   -11.851059   -11.851059   -11.813095    2697.4796   -2697.4796 
@@ -125,20 +125,20 @@ Step Temp E_pair c_energy TotEng Press v_press
       80    124.79303   -11.829099   -11.829099   -11.813094    1947.0715   -1947.0715 
       90    97.448054   -11.825592   -11.825592   -11.813094    2231.9563   -2231.9563 
      100    74.035418   -11.822589   -11.822589   -11.813094    2515.8526   -2515.8526 
-Loop time of 2.00236 on 48 procs for 100 steps with 128 atoms
+Loop time of 2.0472 on 1 procs for 100 steps with 128 atoms
 
-Performance: 2.157 ns/day, 11.124 hours/ns, 49.941 timesteps/s
-288.8% CPU use with 1 MPI tasks x 48 OpenMP threads
+Performance: 2.110 ns/day, 11.373 hours/ns, 48.847 timesteps/s
+100.2% CPU use with 1 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 1.9998     | 1.9998     | 1.9998     |   0.0 | 99.87
+Pair    | 2.0443     | 2.0443     | 2.0443     |   0.0 | 99.86
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.0011814  | 0.0011814  | 0.0011814  |   0.0 |  0.06
-Output  | 0.00059724 | 0.00059724 | 0.00059724 |   0.0 |  0.03
-Modify  | 0.00047352 | 0.00047352 | 0.00047352 |   0.0 |  0.02
-Other   |            | 0.0003468  |            |       |  0.02
+Comm    | 0.001157   | 0.001157   | 0.001157   |   0.0 |  0.06
+Output  | 0.00080857 | 0.00080857 | 0.00080857 |   0.0 |  0.04
+Modify  | 0.00053188 | 0.00053188 | 0.00053188 |   0.0 |  0.03
+Other   |            | 0.0004304  |            |       |  0.02
 
 Nlocal:        128.000 ave         128 max         128 min
 Histogram: 1 0 0 0 0 0 0 0 0 0
diff --git a/examples/mliap/log.04Dec20.mliap.pytorch.Ta06A.g++.4 b/examples/mliap/log.04Dec20.mliap.pytorch.Ta06A.g++.4
index 7f1bc818d1..3c5bf24bf2 100644
--- a/examples/mliap/log.04Dec20.mliap.pytorch.Ta06A.g++.4
+++ b/examples/mliap/log.04Dec20.mliap.pytorch.Ta06A.g++.4
@@ -1,5 +1,5 @@
-LAMMPS (30 Nov 2020)
-  using 48 OpenMP thread(s) per MPI task
+LAMMPS (10 Feb 2021)
+  using 1 OpenMP thread(s) per MPI task
 # Demonstrate MLIAP/PyTorch interface to linear SNAP potential
 
 # Initialize simulation
@@ -32,13 +32,13 @@ Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (13.264000 13.264000
   1 by 2 by 2 MPI processor grid
 create_atoms    1 box
 Created 128 atoms
-  create_atoms CPU = 0.002 seconds
+  create_atoms CPU = 0.000 seconds
 
 mass 1 180.88
 
 # choose potential
 
-include Ta06A.mliap.pytorch
+include Ta06A.pytorch.mliap
 # DATE: 2014-09-05 UNITS: metal CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014)
 
 # Definition of SNAP potential Ta_Cand06A
@@ -50,9 +50,9 @@ variable zblz equal 73
 
 # Specify hybrid with SNAP, ZBL
 
-pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} mliap model mliappy Ta06A.mliap.pytorch.model.pkl descriptor sna Ta06A.mliap.descriptor
-pair_style hybrid/overlay zbl 4 ${zblcutouter} mliap model mliappy Ta06A.mliap.pytorch.model.pkl descriptor sna Ta06A.mliap.descriptor
-pair_style hybrid/overlay zbl 4 4.8 mliap model mliappy Ta06A.mliap.pytorch.model.pkl descriptor sna Ta06A.mliap.descriptor
+pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} mliap model mliappy Ta06A.mliap.pytorch.model.pt descriptor sna Ta06A.mliap.descriptor
+pair_style hybrid/overlay zbl 4 ${zblcutouter} mliap model mliappy Ta06A.mliap.pytorch.model.pt descriptor sna Ta06A.mliap.descriptor
+pair_style hybrid/overlay zbl 4 4.8 mliap model mliappy Ta06A.mliap.pytorch.model.pt descriptor sna Ta06A.mliap.descriptor
 Loading python model complete.
 Reading potential file Ta06A.mliap.descriptor with DATE: 2014-09-05
 SNAP keyword rcutfac 4.67637 
@@ -112,7 +112,7 @@ Neighbor list info ...
       pair build: full/bin/atomonly
       stencil: full/bin/3d
       bin: standard
-Per MPI rank memory allocation (min/avg/max) = 159.7 | 159.7 | 159.7 Mbytes
+Per MPI rank memory allocation (min/avg/max) = 18.06 | 18.06 | 18.06 Mbytes
 Step Temp E_pair c_energy TotEng Press v_press 
        0          300    -11.85157    -11.85157   -11.813095    2717.1661   -2717.1661 
       10    296.01467   -11.851059   -11.851059   -11.813095    2697.4796   -2697.4796 
@@ -125,20 +125,20 @@ Step Temp E_pair c_energy TotEng Press v_press
       80    124.79303   -11.829099   -11.829099   -11.813094    1947.0715   -1947.0715 
       90    97.448054   -11.825592   -11.825592   -11.813094    2231.9563   -2231.9563 
      100    74.035418   -11.822589   -11.822589   -11.813094    2515.8526   -2515.8526 
-Loop time of 0.562802 on 192 procs for 100 steps with 128 atoms
+Loop time of 0.572344 on 4 procs for 100 steps with 128 atoms
 
-Performance: 7.676 ns/day, 3.127 hours/ns, 177.682 timesteps/s
-99.7% CPU use with 4 MPI tasks x 48 OpenMP threads
+Performance: 7.548 ns/day, 3.180 hours/ns, 174.720 timesteps/s
+100.6% CPU use with 4 MPI tasks x 1 OpenMP threads
 
 MPI task timing breakdown:
 Section |  min time  |  avg time  |  max time  |%varavg| %total
 ---------------------------------------------------------------
-Pair    | 0.53583    | 0.54622    | 0.55401    |   0.9 | 97.05
+Pair    | 0.51796    | 0.5401     | 0.56608    |   2.4 | 94.37
 Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.0071442  | 0.01491    | 0.025289   |   5.4 |  2.65
-Output  | 0.00092525 | 0.00095771 | 0.0010166  |   0.0 |  0.17
-Modify  | 0.00014479 | 0.00015043 | 0.00015893 |   0.0 |  0.03
-Other   |            | 0.0005624  |            |       |  0.10
+Comm    | 0.0044844  | 0.030393   | 0.052464   |  10.2 |  5.31
+Output  | 0.001      | 0.0010351  | 0.0011083  |   0.1 |  0.18
+Modify  | 0.0001468  | 0.00016417 | 0.00017977 |   0.0 |  0.03
+Other   |            | 0.0006567  |            |       |  0.11
 
 Nlocal:        32.0000 ave          32 max          32 min
 Histogram: 4 0 0 0 0 0 0 0 0 0
@@ -154,4 +154,4 @@ Ave neighs/atom = 58.000000
 Neighbor list builds = 0
 Dangerous builds = 0
 
-Total wall time: 0:00:02
+Total wall time: 0:00:05
diff --git a/examples/mliap/log.snap.Ta06A.ref b/examples/mliap/log.snap.Ta06A.ref
deleted file mode 100644
index 8c89ac1957..0000000000
--- a/examples/mliap/log.snap.Ta06A.ref
+++ /dev/null
@@ -1,154 +0,0 @@
-LAMMPS (19 Mar 2020)
-# Demonstrate SNAP Ta potential
-
-# Initialize simulation
-
-variable nsteps index 100
-variable nrep equal 4
-variable a equal 3.316
-units           metal
-
-# generate the box and atom positions using a BCC lattice
-
-variable nx equal ${nrep}
-variable nx equal 4
-variable ny equal ${nrep}
-variable ny equal 4
-variable nz equal ${nrep}
-variable nz equal 4
-
-boundary        p p p
-
-lattice         bcc $a
-lattice         bcc 3.316
-Lattice spacing in x,y,z = 3.316 3.316 3.316
-region          box block 0 ${nx} 0 ${ny} 0 ${nz}
-region          box block 0 4 0 ${ny} 0 ${nz}
-region          box block 0 4 0 4 0 ${nz}
-region          box block 0 4 0 4 0 4
-create_box      1 box
-Created orthogonal box = (0 0 0) to (13.264 13.264 13.264)
-  1 by 1 by 1 MPI processor grid
-create_atoms    1 box
-Created 128 atoms
-  create_atoms CPU = 0.000254 secs
-
-mass 1 180.88
-
-# choose potential
-
-include Ta06A.snap
-# DATE: 2014-09-05 CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014)
-
-# Definition of SNAP potential Ta_Cand06A
-# Assumes 1 LAMMPS atom type
-
-variable zblcutinner equal 4
-variable zblcutouter equal 4.8
-variable zblz equal 73
-
-# Specify hybrid with SNAP, ZBL
-
-pair_style hybrid/overlay zbl ${zblcutinner} ${zblcutouter} snap
-pair_style hybrid/overlay zbl 4 ${zblcutouter} snap
-pair_style hybrid/overlay zbl 4 4.8 snap
-pair_coeff 1 1 zbl ${zblz} ${zblz}
-pair_coeff 1 1 zbl 73 ${zblz}
-pair_coeff 1 1 zbl 73 73
-pair_coeff * * snap Ta06A.snapcoeff Ta06A.snapparam Ta
-Reading potential file Ta06A.snapcoeff with DATE: 2014-09-05
-SNAP Element = Ta, Radius 0.5, Weight 1 
-Reading potential file Ta06A.snapparam with DATE: 2014-09-05
-SNAP keyword rcutfac 4.67637 
-SNAP keyword twojmax 6 
-SNAP keyword rfac0 0.99363 
-SNAP keyword rmin0 0 
-SNAP keyword bzeroflag 0 
-SNAP keyword quadraticflag 0 
-
-
-# Setup output
-
-compute  eatom all pe/atom
-compute  energy all reduce sum c_eatom
-
-compute  satom all stress/atom NULL
-compute  str all reduce sum c_satom[1] c_satom[2] c_satom[3]
-variable press equal (c_str[1]+c_str[2]+c_str[3])/(3*vol)
-
-thermo_style    custom step temp epair c_energy etotal press v_press
-thermo          10
-thermo_modify norm yes
-
-# Set up NVE run
-
-timestep 0.5e-3
-neighbor 1.0 bin
-neigh_modify once no every 1 delay 0 check yes
-
-# Run MD
-
-velocity all create 300.0 4928459
-fix 1 all nve
-run             ${nsteps}
-run             100
-Neighbor list info ...
-  update every 1 steps, delay 0 steps, check yes
-  max neighbors/atom: 2000, page size: 100000
-  master list distance cutoff = 5.8
-  ghost atom cutoff = 5.8
-  binsize = 2.9, bins = 5 5 5
-  2 neighbor lists, perpetual/occasional/extra = 2 0 0
-  (1) pair zbl, perpetual, half/full from (2)
-      attributes: half, newton on
-      pair build: halffull/newton
-      stencil: none
-      bin: none
-  (2) pair snap, perpetual
-      attributes: full, newton on
-      pair build: full/bin/atomonly
-      stencil: full/bin/3d
-      bin: standard
-Per MPI rank memory allocation (min/avg/max) = 6.591 | 6.591 | 6.591 Mbytes
-Step Temp E_pair c_energy TotEng Press v_press 
-       0          300    -11.85157    -11.85157   -11.813095    2717.1661   -2717.1661 
-      10    295.96579   -11.851053   -11.851053   -11.813095    2696.1559   -2696.1559 
-      20    284.32535    -11.84956    -11.84956   -11.813095    2301.3713   -2301.3713 
-      30    266.04602   -11.847215   -11.847215   -11.813095    1832.1745   -1832.1745 
-      40     242.2862   -11.844168   -11.844168   -11.813095    1492.6765   -1492.6765 
-      50    214.48968   -11.840603   -11.840603   -11.813094    1312.8908   -1312.8908 
-      60    184.32523   -11.836734   -11.836734   -11.813094     1284.582    -1284.582 
-      70    153.58055   -11.832791   -11.832791   -11.813094    1374.4457   -1374.4457 
-      80    124.04276   -11.829003   -11.829003   -11.813094     1537.703    -1537.703 
-      90     97.37622   -11.825582   -11.825582   -11.813094    1734.9662   -1734.9662 
-     100    75.007873   -11.822714   -11.822714   -11.813094    1930.8005   -1930.8005 
-Loop time of 0.995328 on 1 procs for 100 steps with 128 atoms
-
-Performance: 4.340 ns/day, 5.530 hours/ns, 100.469 timesteps/s
-99.5% CPU use with 1 MPI tasks x no OpenMP threads
-
-MPI task timing breakdown:
-Section |  min time  |  avg time  |  max time  |%varavg| %total
----------------------------------------------------------------
-Pair    | 0.99426    | 0.99426    | 0.99426    |   0.0 | 99.89
-Neigh   | 0          | 0          | 0          |   0.0 |  0.00
-Comm    | 0.000305   | 0.000305   | 0.000305   |   0.0 |  0.03
-Output  | 0.000413   | 0.000413   | 0.000413   |   0.0 |  0.04
-Modify  | 0.000159   | 0.000159   | 0.000159   |   0.0 |  0.02
-Other   |            | 0.000191   |            |       |  0.02
-
-Nlocal:    128 ave 128 max 128 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Nghost:    727 ave 727 max 727 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-Neighs:    3712 ave 3712 max 3712 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-FullNghs:  7424 ave 7424 max 7424 min
-Histogram: 1 0 0 0 0 0 0 0 0 0
-
-Total # of neighbors = 7424
-Ave neighs/atom = 58
-Neighbor list builds = 0
-Dangerous builds = 0
-
-Total wall time: 0:00:01
diff --git a/examples/plugins/.gitignore b/examples/plugins/.gitignore
new file mode 100644
index 0000000000..0ec9e7f982
--- /dev/null
+++ b/examples/plugins/.gitignore
@@ -0,0 +1 @@
+/build*
diff --git a/examples/plugins/CMakeLists.txt b/examples/plugins/CMakeLists.txt
new file mode 100644
index 0000000000..6e29676530
--- /dev/null
+++ b/examples/plugins/CMakeLists.txt
@@ -0,0 +1,68 @@
+##########################################
+# CMake build system for plugin examples.
+# The is meant to be used as a template for plugins that are
+# distributed independent from the LAMMPS package.
+##########################################
+
+cmake_minimum_required(VERSION 3.10)
+
+# enforce out-of-source build
+if(${CMAKE_SOURCE_DIR} STREQUAL ${CMAKE_BINARY_DIR})
+  message(FATAL_ERROR "In-source builds are not allowed. You must create and use a build directory. "
+    "Please remove CMakeCache.txt and CMakeFiles first.")
+endif()
+
+project(plugins VERSION 1.0 LANGUAGES CXX)
+
+# NOTE: the next line should be commented out when used outside of the LAMMPS package
+get_filename_component(LAMMPS_SOURCE_DIR ${PROJECT_SOURCE_DIR}/../../src ABSOLUTE)
+set(LAMMPS_HEADER_DIR ${LAMMPS_SOURCE_DIR} CACHE PATH "Location of LAMMPS headers")
+if(NOT LAMMPS_HEADER_DIR)
+  message(FATAL_ERROR "Must set LAMMPS_HEADER_DIR")
+endif()
+
+# by default, install into $HOME/.local (not /usr/local),
+# so that no root access (and sudo) is needed
+if(CMAKE_INSTALL_PREFIX_INITIALIZED_TO_DEFAULT)
+  set(CMAKE_INSTALL_PREFIX "$ENV{HOME}/.local" CACHE PATH "Default install path" FORCE)
+endif()
+
+# C++11 is required
+set(CMAKE_CXX_STANDARD 11)
+set(CMAKE_CXX_STANDARD_REQUIRED ON)
+
+# bail out on windows
+if(CMAKE_SYSTEM_NAME STREQUAL Windows)
+  message(FATAL_ERROR "LAMMPS plugins are currently not supported on Windows")
+endif()
+
+set(CMAKE_MODULE_PATH ${CMAKE_SOURCE_DIR})
+include(CheckIncludeFileCXX)
+include(LAMMPSInterfaceCXX)
+
+##########################
+# building the plugins
+
+add_library(morse2plugin MODULE morse2plugin.cpp pair_morse2.cpp pair_morse2_omp.cpp)
+target_include_directories(morse2plugin PRIVATE "${LAMMPS_HEADER_DIR}/USER-OMP")
+target_link_libraries(morse2plugin PRIVATE lammps)
+
+add_library(nve2plugin MODULE nve2plugin.cpp fix_nve2.cpp)
+target_link_libraries(nve2plugin PRIVATE lammps)
+
+add_library(helloplugin MODULE helloplugin.cpp)
+target_link_libraries(helloplugin PRIVATE lammps)
+
+add_library(zero2plugin MODULE zero2plugin.cpp pair_zero2.cpp bond_zero2.cpp
+                               angle_zero2.cpp dihedral_zero2.cpp improper_zero2.cpp)
+target_link_libraries(zero2plugin PRIVATE lammps)
+
+set_target_properties(morse2plugin nve2plugin helloplugin zero2plugin PROPERTIES
+                      PREFIX ""
+                      LINK_FLAGS "-rdynamic")
+
+# MacOS seems to need this
+if(CMAKE_SYSTEM_NAME STREQUAL Darwin)
+  set_target_properties(morse2plugin nve2plugin helloplugin zero2plugin PROPERTIES
+                        LINK_FLAGS "-Wl,-undefined,dynamic_lookup")
+endif()
diff --git a/examples/plugins/LAMMPSInterfaceCXX.cmake b/examples/plugins/LAMMPSInterfaceCXX.cmake
new file mode 100644
index 0000000000..02f9159319
--- /dev/null
+++ b/examples/plugins/LAMMPSInterfaceCXX.cmake
@@ -0,0 +1,86 @@
+# Cmake script code to define the LAMMPS C++ interface
+# settings required for building LAMMPS plugins
+
+################################################################################
+# helper function
+function(validate_option name values)
+  string(TOLOWER ${${name}} needle_lower)
+  string(TOUPPER ${${name}} needle_upper)
+  list(FIND ${values} ${needle_lower} IDX_LOWER)
+  list(FIND ${values} ${needle_upper} IDX_UPPER)
+  if(${IDX_LOWER} LESS 0 AND ${IDX_UPPER} LESS 0)
+    list_to_bulletpoints(POSSIBLE_VALUE_LIST ${${values}})
+    message(FATAL_ERROR "\n########################################################################\n"
+      "Invalid value '${${name}}' for option ${name}\n"
+      "\n"
+      "Possible values are:\n"
+      "${POSSIBLE_VALUE_LIST}"
+      "########################################################################")
+  endif()
+endfunction(validate_option)
+
+#################################################################################
+# LAMMPS C++ interface. We only need the header related parts.
+add_library(lammps INTERFACE)
+target_include_directories(lammps INTERFACE ${LAMMPS_HEADER_DIR})
+
+################################################################################
+# MPI configuration
+if(NOT CMAKE_CROSSCOMPILING)
+  set(MPI_CXX_SKIP_MPICXX TRUE)
+  find_package(MPI QUIET)
+  option(BUILD_MPI "Build MPI version" ${MPI_FOUND})
+else()
+  option(BUILD_MPI "Build MPI version" OFF)
+endif()
+
+if(BUILD_MPI)
+  find_package(MPI REQUIRED)
+  option(LAMMPS_LONGLONG_TO_LONG "Workaround if your system or MPI version does not recognize 'long long' data types" OFF)
+  if(LAMMPS_LONGLONG_TO_LONG)
+    target_compile_definitions(lammps INTERFACE -DLAMMPS_LONGLONG_TO_LONG)
+  endif()
+  target_link_libraries(lammps INTERFACE MPI::MPI_CXX)
+else()
+  target_include_directories(lammps INTERFACE "${LAMMPS_SOURCE_DIR}/STUBS")
+endif()
+
+set(LAMMPS_SIZES "smallbig" CACHE STRING "LAMMPS integer sizes (smallsmall: all 32-bit, smallbig: 64-bit #atoms #timesteps, bigbig: also 64-bit imageint, 64-bit atom ids)")
+set(LAMMPS_SIZES_VALUES smallbig bigbig smallsmall)
+set_property(CACHE LAMMPS_SIZES PROPERTY STRINGS ${LAMMPS_SIZES_VALUES})
+validate_option(LAMMPS_SIZES LAMMPS_SIZES_VALUES)
+string(TOUPPER ${LAMMPS_SIZES} LAMMPS_SIZES)
+target_compile_definitions(lammps INTERFACE -DLAMMPS_${LAMMPS_SIZES})
+
+################################################################################
+# detect if we may enable OpenMP support by default
+set(BUILD_OMP_DEFAULT OFF)
+find_package(OpenMP QUIET)
+if(OpenMP_FOUND)
+  check_include_file_cxx(omp.h HAVE_OMP_H_INCLUDE)
+  if(HAVE_OMP_H_INCLUDE)
+    set(BUILD_OMP_DEFAULT ON)
+  endif()
+endif()
+
+option(BUILD_OMP "Build with OpenMP support" ${BUILD_OMP_DEFAULT})
+
+if(BUILD_OMP)
+  find_package(OpenMP REQUIRED)
+  check_include_file_cxx(omp.h HAVE_OMP_H_INCLUDE)
+  if(NOT HAVE_OMP_H_INCLUDE)
+    message(FATAL_ERROR "Cannot find the 'omp.h' header file required for full OpenMP support")
+  endif()
+
+  if (((CMAKE_CXX_COMPILER_ID STREQUAL "GNU") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER_EQUAL 9.0)) OR
+      (CMAKE_CXX_COMPILER_ID STREQUAL "PGI") OR
+      ((CMAKE_CXX_COMPILER_ID STREQUAL "Clang") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER_EQUAL 10.0)) OR
+      ((CMAKE_CXX_COMPILER_ID STREQUAL "Intel") AND (CMAKE_CXX_COMPILER_VERSION VERSION_GREATER_EQUAL 19.0)))
+    # GCC 9.x and later plus Clang 10.x and later implement strict OpenMP 4.0 semantics for consts.
+    # Intel 18.0 was tested to support both, so we switch to OpenMP 4+ from 19.x onward to be safe.
+    target_compile_definitions(lammps INTERFACE -DLAMMPS_OMP_COMPAT=4)
+  else()
+    target_compile_definitions(lammps INTERFACE -DLAMMPS_OMP_COMPAT=3)
+  endif()
+  target_link_libraries(lammps INTERFACE OpenMP::OpenMP_CXX)
+endif()
diff --git a/examples/plugins/Makefile b/examples/plugins/Makefile
new file mode 100644
index 0000000000..f4d8b41086
--- /dev/null
+++ b/examples/plugins/Makefile
@@ -0,0 +1,6 @@
+CXX=mpicxx
+CXXFLAGS=-I../../src -Wall -Wextra -O3 -fPIC -I../../src/USER-OMP -fopenmp
+LD=$(CXX) -shared -rdynamic -fopenmp
+DSOEXT=.so
+
+include Makefile.common
diff --git a/examples/plugins/Makefile.common b/examples/plugins/Makefile.common
new file mode 100644
index 0000000000..e78fa13feb
--- /dev/null
+++ b/examples/plugins/Makefile.common
@@ -0,0 +1,36 @@
+default: morse2plugin$(DSOEXT) nve2plugin$(DSOEXT) helloplugin$(DSOEXT) zero2plugin$(DSOEXT)
+
+helloplugin$(DSOEXT): helloplugin.o
+	$(LD) -o $@ $^
+
+morse2plugin$(DSOEXT): morse2plugin.o pair_morse2.o pair_morse2_omp.o
+	$(LD) -o $@ $^
+
+nve2plugin$(DSOEXT): nve2plugin.o fix_nve2.o
+	$(LD) -o $@ $^
+
+zero2plugin$(DSOEXT): zero2plugin.o pair_zero2.o bond_zero2.o angle_zero2.o dihedral_zero2.o improper_zero2.o
+	$(LD) -o $@ $^
+
+.cpp.o:
+	$(CXX) -o $@ $(CXXFLAGS) -c $<
+
+helloplugin.o: helloplugin.cpp
+
+pair_morse2.o: pair_morse2.cpp pair_morse2.h
+pair_morse2_omp.o: pair_morse2_omp.cpp pair_morse2_omp.h pair_morse2.h
+morse2plugin.o: morse2plugin.cpp pair_morse2.h pair_morse2_omp.h
+
+fix_nve2.o: fix_nve2.cpp fix_nve2.h
+nve2plugin.o: nve2plugin.cpp fix_nve2.h
+
+pair_zero2.o: pair_zero2.cpp pair_zero2.h
+bond_zero2.o: bond_zero2.cpp bond_zero2.h
+angle_zero2.o: angle_zero2.cpp angle_zero2.h
+dihedral_zero2.o: dihedral_zero2.cpp dihedral_zero2.h
+improper_zero2.o: improper_zero2.cpp improper_zero2.h
+zero2plugin.o: zero2plugin.cpp pair_zero2.h bond_zero2.h angle_zero2.h dihedral_zero2.h
+
+clean:
+	rm -rf *~ *.so *.dylib *.o log.lammps CMakeCache.txt CMakeFiles
+
diff --git a/examples/plugins/Makefile.macos b/examples/plugins/Makefile.macos
new file mode 100644
index 0000000000..a7c20ff90f
--- /dev/null
+++ b/examples/plugins/Makefile.macos
@@ -0,0 +1,6 @@
+CXX=mpicxx
+CXXFLAGS=-I../../src -Wall -Wextra -O3 -fPIC -I../../src/USER-OMP
+LD=$(CXX) -bundle -rdynamic -Wl,-undefined,dynamic_lookup
+DSOEXT=.dylib
+
+include Makefile.common
diff --git a/examples/plugins/Makefile.serial b/examples/plugins/Makefile.serial
new file mode 100644
index 0000000000..ecc7631a05
--- /dev/null
+++ b/examples/plugins/Makefile.serial
@@ -0,0 +1,6 @@
+CXX=g++
+CXXFLAGS=-I../../src -I../../src/STUBS -Wall -Wextra -O3 -fPIC -I../../src/USER-OMP -fopenmp
+LD=$(CXX) -shared -rdynamic -fopenmp
+DSOEXT=.so
+
+include Makefile.common
diff --git a/examples/plugins/angle_zero2.cpp b/examples/plugins/angle_zero2.cpp
new file mode 100644
index 0000000000..c0d01f14a5
--- /dev/null
+++ b/examples/plugins/angle_zero2.cpp
@@ -0,0 +1,152 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://lammps.sandia.gov/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Carsten Svaneborg (SDU)
+------------------------------------------------------------------------- */
+
+#include "angle_zero2.h"
+
+#include "atom.h"
+#include "comm.h"
+#include "math_const.h"
+#include "memory.h"
+#include "error.h"
+
+#include <cstring>
+
+using namespace LAMMPS_NS;
+using namespace MathConst;
+
+/* ---------------------------------------------------------------------- */
+
+AngleZero2::AngleZero2(LAMMPS *lmp) : Angle(lmp), coeffflag(1) {}
+
+/* ---------------------------------------------------------------------- */
+
+AngleZero2::~AngleZero2()
+{
+  if (allocated && !copymode) {
+    memory->destroy(setflag);
+    memory->destroy(theta0);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AngleZero2::compute(int eflag, int vflag)
+{
+  ev_init(eflag,vflag);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AngleZero2::settings(int narg, char **arg)
+{
+  if ((narg != 0) && (narg != 1))
+    error->all(FLERR,"Illegal angle_style command");
+
+  if (narg == 1) {
+    if (strcmp("nocoeff",arg[0]) == 0) coeffflag=0;
+    else error->all(FLERR,"Illegal angle_style command");
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AngleZero2::allocate()
+{
+  allocated = 1;
+  int n = atom->nangletypes;
+
+  memory->create(theta0,n+1,"angle:theta0");
+  memory->create(setflag,n+1,"angle:setflag");
+  for (int i = 1; i <= n; i++) setflag[i] = 0;
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more types
+------------------------------------------------------------------------- */
+
+void AngleZero2::coeff(int narg, char **arg)
+{
+  if ((narg < 1) || (coeffflag && narg > 2))
+    error->all(FLERR,"Incorrect args for angle coefficients");
+
+  if (!allocated) allocate();
+
+  int ilo,ihi;
+  utils::bounds(FLERR,arg[0],1,atom->nangletypes,ilo,ihi,error);
+
+  double theta0_one = 0.0;
+  if (coeffflag && (narg == 2))
+    theta0_one = utils::numeric(FLERR,arg[1],false,lmp);
+
+  // convert theta0 from degrees to radians
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    setflag[i] = 1;
+    theta0[i] = theta0_one/180.0 * MY_PI;
+    count++;
+  }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for angle coefficients");
+}
+
+/* ---------------------------------------------------------------------- */
+
+double AngleZero2::equilibrium_angle(int i)
+{
+  return theta0[i];
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes out coeffs to restart file
+------------------------------------------------------------------------- */
+
+void AngleZero2::write_restart(FILE *fp) {
+  fwrite(&theta0[1],sizeof(double),atom->nangletypes,fp);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads coeffs from restart file, bcasts them
+------------------------------------------------------------------------- */
+
+void AngleZero2::read_restart(FILE *fp)
+{
+  allocate();
+
+  if (comm->me == 0) {
+    utils::sfread(FLERR,&theta0[1],sizeof(double),atom->nangletypes,fp,nullptr,error);
+  }
+  MPI_Bcast(&theta0[1],atom->nangletypes,MPI_DOUBLE,0,world);
+
+  for (int i = 1; i <= atom->nangletypes; i++) setflag[i] = 1;
+}
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void AngleZero2::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->nangletypes; i++)
+    fprintf(fp,"%d %g\n",i,theta0[i]/MY_PI*180.0);
+}
+
+/* ---------------------------------------------------------------------- */
+
+double AngleZero2::single(int /*type*/, int /*i1*/, int /*i2*/, int /*i3*/)
+{
+  return 0.0;
+}
diff --git a/examples/plugins/angle_zero2.h b/examples/plugins/angle_zero2.h
new file mode 100644
index 0000000000..15a16b197f
--- /dev/null
+++ b/examples/plugins/angle_zero2.h
@@ -0,0 +1,57 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifndef LMP_ANGLE_ZERO2_H
+#define LMP_ANGLE_ZERO2_H
+
+#include "angle.h"
+
+namespace LAMMPS_NS {
+
+class AngleZero2 : public Angle {
+ public:
+  AngleZero2(class LAMMPS *);
+  virtual ~AngleZero2();
+  virtual void compute(int, int);
+  virtual void coeff(int, char **);
+  virtual void settings(int, char **);
+
+  double equilibrium_angle(int);
+  void write_restart(FILE *);
+  void read_restart(FILE *);
+  void write_data(FILE *);
+
+  double single(int, int, int, int);
+
+ protected:
+  double *theta0;
+  int coeffflag;
+
+  void allocate();
+};
+
+}
+
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+UNDOCUMENTED
+
+E: Incorrect args for angle coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+*/
diff --git a/examples/plugins/bond_zero2.cpp b/examples/plugins/bond_zero2.cpp
new file mode 100644
index 0000000000..b015a60ed3
--- /dev/null
+++ b/examples/plugins/bond_zero2.cpp
@@ -0,0 +1,161 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://lammps.sandia.gov/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Carsten Svaneborg (SDU)
+------------------------------------------------------------------------- */
+
+#include "bond_zero2.h"
+
+#include "atom.h"
+#include "comm.h"
+#include "error.h"
+#include "memory.h"
+
+#include <cstring>
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+BondZero2::BondZero2(LAMMPS *lmp) : Bond(lmp), coeffflag(1) {}
+
+/* ---------------------------------------------------------------------- */
+
+BondZero2::~BondZero2()
+{
+  if (allocated && !copymode) {
+    memory->destroy(setflag);
+    memory->destroy(r0);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void BondZero2::compute(int eflag, int vflag)
+{
+  ev_init(eflag,vflag);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void BondZero2::settings(int narg, char **arg)
+{
+  if ((narg != 0) && (narg != 1))
+    error->all(FLERR,"Illegal bond_style command");
+
+  if (narg == 1) {
+    if (strcmp("nocoeff",arg[0]) == 0) coeffflag=0;
+    else error->all(FLERR,"Illegal bond_style command");
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void BondZero2::allocate()
+{
+  allocated = 1;
+  int n = atom->nbondtypes;
+
+  memory->create(r0,n+1,"bond:r0");
+  memory->create(setflag,n+1,"bond:setflag");
+  for (int i = 1; i <= n; i++) setflag[i] = 0;
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more types
+------------------------------------------------------------------------- */
+
+void BondZero2::coeff(int narg, char **arg)
+{
+  if ((narg < 1) || (coeffflag && narg > 2))
+    error->all(FLERR,"Incorrect args for bond coefficients");
+
+  if (!allocated) allocate();
+
+  int ilo,ihi;
+  utils::bounds(FLERR,arg[0],1,atom->nbondtypes,ilo,ihi,error);
+
+  double r0_one = 0.0;
+  if (coeffflag && (narg == 2))
+    r0_one = utils::numeric(FLERR,arg[1],false,lmp);
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    setflag[i] = 1;
+    r0[i] = r0_one;
+    count++;
+  }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for bond coefficients");
+}
+
+/* ----------------------------------------------------------------------
+   return an equilbrium bond length
+------------------------------------------------------------------------- */
+
+double BondZero2::equilibrium_distance(int i)
+{
+  return r0[i];
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes out coeffs to restart file
+------------------------------------------------------------------------- */
+
+void BondZero2::write_restart(FILE *fp) {
+  fwrite(&r0[1],sizeof(double),atom->nbondtypes,fp);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads coeffs from restart file, bcasts them
+------------------------------------------------------------------------- */
+
+void BondZero2::read_restart(FILE *fp)
+{
+  allocate();
+
+  if (comm->me == 0) {
+    utils::sfread(FLERR,&r0[1],sizeof(double),atom->nbondtypes,fp,nullptr,error);
+  }
+  MPI_Bcast(&r0[1],atom->nbondtypes,MPI_DOUBLE,0,world);
+
+  for (int i = 1; i <= atom->nbondtypes; i++) setflag[i] = 1;
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void BondZero2::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->nbondtypes; i++)
+    fprintf(fp,"%d %g\n",i,r0[i]);
+}
+
+/* ---------------------------------------------------------------------- */
+
+double BondZero2::single(int /*type*/, double /*rsq*/, int /*i*/, int /*j*/,
+                        double & /*fforce*/)
+{
+  return 0.0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void *BondZero2::extract(const char *str, int &dim)
+{
+  dim = 1;
+  if (strcmp(str,"r0")==0) return (void*) r0;
+  return nullptr;
+}
diff --git a/examples/plugins/bond_zero2.h b/examples/plugins/bond_zero2.h
new file mode 100644
index 0000000000..37609561a7
--- /dev/null
+++ b/examples/plugins/bond_zero2.h
@@ -0,0 +1,58 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifndef LMP_BOND_ZERO2_H
+#define LMP_BOND_ZERO2_H
+
+#include "bond.h"
+
+namespace LAMMPS_NS {
+
+class BondZero2 : public Bond {
+ public:
+  BondZero2(class LAMMPS *);
+  virtual ~BondZero2();
+  virtual void compute(int, int);
+  virtual void settings(int, char **);
+
+  void coeff(int, char **);
+  double equilibrium_distance(int);
+  void write_restart(FILE *);
+  void read_restart(FILE *);
+  void write_data(FILE *);
+
+  double single(int, double, int, int, double &);
+  virtual void *extract(const char *, int &);
+
+ protected:
+  double *r0;
+  int coeffflag;
+
+  virtual void allocate();
+};
+
+}
+
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+UNDOCUMENTED
+
+E: Incorrect args for bond coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+*/
diff --git a/examples/plugins/dihedral_zero2.cpp b/examples/plugins/dihedral_zero2.cpp
new file mode 100644
index 0000000000..00d9817c96
--- /dev/null
+++ b/examples/plugins/dihedral_zero2.cpp
@@ -0,0 +1,121 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://lammps.sandia.gov/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Carsten Svaneborg (SDU)
+------------------------------------------------------------------------- */
+
+#include "dihedral_zero2.h"
+
+#include "atom.h"
+#include "error.h"
+#include "memory.h"
+
+#include <cstring>
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+DihedralZero2::DihedralZero2(LAMMPS *lmp) : Dihedral(lmp), coeffflag(1)
+{
+  writedata = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+DihedralZero2::~DihedralZero2()
+{
+  if (allocated && !copymode) {
+    memory->destroy(setflag);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void DihedralZero2::compute(int eflag, int vflag)
+{
+  ev_init(eflag,vflag);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void DihedralZero2::settings(int narg, char **arg)
+{
+  if ((narg != 0) && (narg != 1))
+    error->all(FLERR,"Illegal dihedral_style command");
+
+  if (narg == 1) {
+    if (strcmp("nocoeff",arg[0]) == 0) coeffflag=0;
+    else error->all(FLERR,"Illegal dihedral_style command");
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void DihedralZero2::allocate()
+{
+  allocated = 1;
+  int n = atom->ndihedraltypes;
+
+  memory->create(setflag,n+1,"dihedral:setflag");
+  for (int i = 1; i <= n; i++) setflag[i] = 0;
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more types
+------------------------------------------------------------------------- */
+
+void DihedralZero2::coeff(int narg, char **arg)
+{
+  if ((narg < 1) || (coeffflag && narg > 1))
+    error->all(FLERR,"Incorrect args for dihedral coefficients");
+
+  if (!allocated) allocate();
+
+  int ilo,ihi;
+  utils::bounds(FLERR,arg[0],1,atom->ndihedraltypes,ilo,ihi,error);
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    setflag[i] = 1;
+    count++;
+  }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for dihedral coefficients");
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes out coeffs to restart file
+------------------------------------------------------------------------- */
+
+void DihedralZero2::write_restart(FILE * /*fp*/) {}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads coeffs from restart file, bcasts them
+------------------------------------------------------------------------- */
+
+void DihedralZero2::read_restart(FILE * /*fp*/)
+{
+  allocate();
+  for (int i = 1; i <= atom->ndihedraltypes; i++) setflag[i] = 1;
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void DihedralZero2::write_data(FILE *fp) {
+  for (int i = 1; i <= atom->ndihedraltypes; i++)
+    fprintf(fp,"%d\n",i);
+}
diff --git a/examples/plugins/dihedral_zero2.h b/examples/plugins/dihedral_zero2.h
new file mode 100644
index 0000000000..510e384340
--- /dev/null
+++ b/examples/plugins/dihedral_zero2.h
@@ -0,0 +1,57 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+
+   Identical to dihedral harmonic, except if all k's are zero the
+   force loop is skipped.
+
+------------------------------------------------------------------------- */
+
+#ifndef LMP_DIHEDRAL_ZERO2_H
+#define LMP_DIHEDRAL_ZERO2_H
+
+#include "dihedral.h"
+
+namespace LAMMPS_NS {
+
+class DihedralZero2 : public Dihedral {
+ public:
+  DihedralZero2(class LAMMPS *);
+  virtual ~DihedralZero2();
+  virtual void compute(int, int);
+  virtual void coeff(int, char **);
+  virtual void settings(int, char **);
+
+  void write_restart(FILE *);
+  void read_restart(FILE *);
+  void write_data(FILE *);
+
+ protected:
+  int coeffflag;
+
+  virtual void allocate();
+};
+
+}
+
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+UNDOCUMENTED
+
+E: Incorrect args for dihedral coefficients
+
+UNDOCUMENTED
+
+*/
diff --git a/examples/plugins/fix_nve2.cpp b/examples/plugins/fix_nve2.cpp
new file mode 100644
index 0000000000..bb6f53b810
--- /dev/null
+++ b/examples/plugins/fix_nve2.cpp
@@ -0,0 +1,171 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://lammps.sandia.gov/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "fix_nve2.h"
+#include <cstring>
+#include "atom.h"
+#include "force.h"
+#include "update.h"
+#include "respa.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+/* ---------------------------------------------------------------------- */
+
+FixNVE2::FixNVE2(LAMMPS *lmp, int narg, char **arg) :
+  Fix(lmp, narg, arg)
+{
+  if (strcmp(style,"nve/sphere") != 0 && narg < 3)
+    error->all(FLERR,"Illegal fix nve command");
+
+  dynamic_group_allow = 1;
+  time_integrate = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int FixNVE2::setmask()
+{
+  int mask = 0;
+  mask |= INITIAL_INTEGRATE;
+  mask |= FINAL_INTEGRATE;
+  mask |= INITIAL_INTEGRATE_RESPA;
+  mask |= FINAL_INTEGRATE_RESPA;
+  return mask;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixNVE2::init()
+{
+  dtv = update->dt;
+  dtf = 0.5 * update->dt * force->ftm2v;
+
+  if (strstr(update->integrate_style,"respa"))
+    step_respa = ((Respa *) update->integrate)->step;
+}
+
+/* ----------------------------------------------------------------------
+   allow for both per-type and per-atom mass
+------------------------------------------------------------------------- */
+
+void FixNVE2::initial_integrate(int /*vflag*/)
+{
+  double dtfm;
+
+  // update v and x of atoms in group
+
+  double **x = atom->x;
+  double **v = atom->v;
+  double **f = atom->f;
+  double *rmass = atom->rmass;
+  double *mass = atom->mass;
+  int *type = atom->type;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+  if (igroup == atom->firstgroup) nlocal = atom->nfirst;
+
+  if (rmass) {
+    for (int i = 0; i < nlocal; i++)
+      if (mask[i] & groupbit) {
+        dtfm = dtf / rmass[i];
+        v[i][0] += dtfm * f[i][0];
+        v[i][1] += dtfm * f[i][1];
+        v[i][2] += dtfm * f[i][2];
+        x[i][0] += dtv * v[i][0];
+        x[i][1] += dtv * v[i][1];
+        x[i][2] += dtv * v[i][2];
+      }
+
+  } else {
+    for (int i = 0; i < nlocal; i++)
+      if (mask[i] & groupbit) {
+        dtfm = dtf / mass[type[i]];
+        v[i][0] += dtfm * f[i][0];
+        v[i][1] += dtfm * f[i][1];
+        v[i][2] += dtfm * f[i][2];
+        x[i][0] += dtv * v[i][0];
+        x[i][1] += dtv * v[i][1];
+        x[i][2] += dtv * v[i][2];
+      }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixNVE2::final_integrate()
+{
+  double dtfm;
+
+  // update v of atoms in group
+
+  double **v = atom->v;
+  double **f = atom->f;
+  double *rmass = atom->rmass;
+  double *mass = atom->mass;
+  int *type = atom->type;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+  if (igroup == atom->firstgroup) nlocal = atom->nfirst;
+
+  if (rmass) {
+    for (int i = 0; i < nlocal; i++)
+      if (mask[i] & groupbit) {
+        dtfm = dtf / rmass[i];
+        v[i][0] += dtfm * f[i][0];
+        v[i][1] += dtfm * f[i][1];
+        v[i][2] += dtfm * f[i][2];
+      }
+
+  } else {
+    for (int i = 0; i < nlocal; i++)
+      if (mask[i] & groupbit) {
+        dtfm = dtf / mass[type[i]];
+        v[i][0] += dtfm * f[i][0];
+        v[i][1] += dtfm * f[i][1];
+        v[i][2] += dtfm * f[i][2];
+      }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixNVE2::initial_integrate_respa(int vflag, int ilevel, int /*iloop*/)
+{
+  dtv = step_respa[ilevel];
+  dtf = 0.5 * step_respa[ilevel] * force->ftm2v;
+
+  // innermost level - NVE update of v and x
+  // all other levels - NVE update of v
+
+  if (ilevel == 0) initial_integrate(vflag);
+  else final_integrate();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixNVE2::final_integrate_respa(int ilevel, int /*iloop*/)
+{
+  dtf = 0.5 * step_respa[ilevel] * force->ftm2v;
+  final_integrate();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixNVE2::reset_dt()
+{
+  dtv = update->dt;
+  dtf = 0.5 * update->dt * force->ftm2v;
+}
diff --git a/examples/plugins/fix_nve2.h b/examples/plugins/fix_nve2.h
new file mode 100644
index 0000000000..f1b2244128
--- /dev/null
+++ b/examples/plugins/fix_nve2.h
@@ -0,0 +1,58 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+
+FixStyle(nve2,FixNVE2)
+
+#else
+
+#ifndef LMP_FIX_NVE2_H
+#define LMP_FIX_NVE2_H
+
+#include "fix.h"
+
+namespace LAMMPS_NS {
+
+class FixNVE2 : public Fix {
+ public:
+  FixNVE2(class LAMMPS *, int, char **);
+  virtual ~FixNVE2() {}
+  int setmask();
+  virtual void init();
+  virtual void initial_integrate(int);
+  virtual void final_integrate();
+  virtual void initial_integrate_respa(int, int, int);
+  virtual void final_integrate_respa(int, int);
+  virtual void reset_dt();
+
+ protected:
+  double dtv,dtf;
+  double *step_respa;
+  int mass_require;
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+*/
diff --git a/examples/plugins/helloplugin.cpp b/examples/plugins/helloplugin.cpp
new file mode 100644
index 0000000000..11f2cfb891
--- /dev/null
+++ b/examples/plugins/helloplugin.cpp
@@ -0,0 +1,47 @@
+
+#include "lammpsplugin.h"
+
+#include "comm.h"
+#include "error.h"
+#include "pointers.h"
+#include "version.h"
+
+#include <cstring>
+
+namespace LAMMPS_NS {
+  class Hello : protected Pointers {
+    public:
+      Hello(class LAMMPS *lmp) : Pointers(lmp) {};
+      void command(int, char **);
+  };
+}
+
+using namespace LAMMPS_NS;
+
+void Hello::command(int argc, char **argv)
+{
+   if (argc != 1) error->all(FLERR,"Illegal hello command");
+   if (comm->me == 0)
+     utils::logmesg(lmp,fmt::format("Hello, {}!\n",argv[0]));
+}
+
+static void hellocreator(LAMMPS *lmp, int argc, char **argv)
+{
+    Hello hello(lmp);
+    hello.command(argc,argv);
+}
+
+extern "C" void lammpsplugin_init(void *lmp, void *handle, void *regfunc)
+{
+  lammpsplugin_t plugin;
+  lammpsplugin_regfunc register_plugin = (lammpsplugin_regfunc) regfunc;
+
+  plugin.version = LAMMPS_VERSION;
+  plugin.style   = "command";
+  plugin.name    = "hello";
+  plugin.info    = "Hello world command v1.0";
+  plugin.author  = "Axel Kohlmeyer (akohlmey@gmail.com)";
+  plugin.creator.v3 = (lammpsplugin_factory3 *) &hellocreator;
+  plugin.handle  = handle;
+  (*register_plugin)(&plugin,lmp);
+}
diff --git a/examples/plugins/improper_zero2.cpp b/examples/plugins/improper_zero2.cpp
new file mode 100644
index 0000000000..2370b32a02
--- /dev/null
+++ b/examples/plugins/improper_zero2.cpp
@@ -0,0 +1,122 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://lammps.sandia.gov/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Carsten Svaneborg (SDU)
+------------------------------------------------------------------------- */
+
+#include "improper_zero2.h"
+
+#include "atom.h"
+#include "error.h"
+#include "memory.h"
+
+#include <cstring>
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+ImproperZero2::ImproperZero2(LAMMPS *lmp) : Improper(lmp), coeffflag(1)
+{
+  writedata = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+ImproperZero2::~ImproperZero2()
+{
+  if (allocated && !copymode) {
+    memory->destroy(setflag);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ImproperZero2::compute(int eflag, int vflag)
+{
+  ev_init(eflag,vflag);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ImproperZero2::settings(int narg, char **arg)
+{
+  if ((narg != 0) && (narg != 1))
+    error->all(FLERR,"Illegal improper_style command");
+
+  if (narg == 1) {
+    if (strcmp("nocoeff",arg[0]) == 0) coeffflag=0;
+    else error->all(FLERR,"Illegal improper_style command");
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void ImproperZero2::allocate()
+{
+  allocated = 1;
+  int n = atom->nimpropertypes;
+
+  memory->create(setflag,n+1,"improper:setflag");
+  for (int i = 1; i <= n; i++) setflag[i] = 0;
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more types
+------------------------------------------------------------------------- */
+
+void ImproperZero2::coeff(int narg, char **arg)
+{
+  if ((narg < 1) || (coeffflag && narg > 1))
+    error->all(FLERR,"Incorrect args for improper coefficients");
+
+  if (!allocated) allocate();
+
+  int ilo,ihi;
+  utils::bounds(FLERR,arg[0],1,atom->nimpropertypes,ilo,ihi,error);
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    setflag[i] = 1;
+    count++;
+  }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for improper coefficients");
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes out coeffs to restart file
+------------------------------------------------------------------------- */
+
+void ImproperZero2::write_restart(FILE * /*fp*/) {}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads coeffs from restart file, bcasts them
+------------------------------------------------------------------------- */
+
+void ImproperZero2::read_restart(FILE * /*fp*/)
+{
+  allocate();
+  for (int i = 1; i <= atom->nimpropertypes; i++) setflag[i] = 1;
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void ImproperZero2::write_data(FILE *fp) {
+  for (int i = 1; i <= atom->nimpropertypes; i++)
+    fprintf(fp,"%d\n",i);
+}
+
diff --git a/examples/plugins/improper_zero2.h b/examples/plugins/improper_zero2.h
new file mode 100644
index 0000000000..64dd94920a
--- /dev/null
+++ b/examples/plugins/improper_zero2.h
@@ -0,0 +1,53 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifndef LMP_IMPROPER_ZERO2_H
+#define LMP_IMPROPER_ZERO2_H
+
+#include "improper.h"
+
+namespace LAMMPS_NS {
+
+class ImproperZero2 : public Improper {
+ public:
+  ImproperZero2(class LAMMPS *);
+  virtual ~ImproperZero2();
+  virtual void compute(int, int);
+  virtual void coeff(int, char **);
+  virtual void settings(int, char **);
+
+  void write_restart(FILE *);
+  void read_restart(FILE *);
+  void write_data(FILE *);
+
+ protected:
+  int coeffflag;
+
+  virtual void allocate();
+};
+
+}
+
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+UNDOCUMENTED
+
+E: Incorrect args for improper coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+*/
diff --git a/examples/plugins/morse2plugin.cpp b/examples/plugins/morse2plugin.cpp
new file mode 100644
index 0000000000..a4151dcc3d
--- /dev/null
+++ b/examples/plugins/morse2plugin.cpp
@@ -0,0 +1,43 @@
+
+#include "lammpsplugin.h"
+
+#include "version.h"
+
+#include <cstring>
+
+#include "pair_morse2.h"
+#include "pair_morse2_omp.h"
+
+using namespace LAMMPS_NS;
+
+static Pair *morse2creator(LAMMPS *lmp)
+{
+    return new PairMorse2(lmp);
+}
+
+static Pair *morse2ompcreator(LAMMPS *lmp)
+{
+    return new PairMorse2OMP(lmp);
+}
+
+extern "C" void lammpsplugin_init(void *lmp, void *handle, void *regfunc)
+{
+  lammpsplugin_t plugin;
+  lammpsplugin_regfunc register_plugin = (lammpsplugin_regfunc) regfunc;
+
+  // register plain morse2 pair style
+  plugin.version = LAMMPS_VERSION;
+  plugin.style   = "pair";
+  plugin.name    = "morse2";
+  plugin.info    = "Morse2 variant pair style v1.0";
+  plugin.author  = "Axel Kohlmeyer (akohlmey@gmail.com)";
+  plugin.creator.v1 = (lammpsplugin_factory1 *) &morse2creator;
+  plugin.handle  = handle;
+  (*register_plugin)(&plugin,lmp);
+
+  // also register morse2/omp pair style. only need to update changed fields
+  plugin.name    = "morse2/omp";
+  plugin.info    = "Morse2 variant pair style for OpenMP v1.0";
+  plugin.creator.v1 = (lammpsplugin_factory1 *) &morse2ompcreator;
+  (*register_plugin)(&plugin,lmp);
+}
diff --git a/examples/plugins/nve2plugin.cpp b/examples/plugins/nve2plugin.cpp
new file mode 100644
index 0000000000..d17db1dfc7
--- /dev/null
+++ b/examples/plugins/nve2plugin.cpp
@@ -0,0 +1,30 @@
+
+#include "lammpsplugin.h"
+
+#include "version.h"
+
+#include <cstring>
+
+#include "fix_nve2.h"
+
+using namespace LAMMPS_NS;
+
+static Fix *nve2creator(LAMMPS *lmp, int argc, char **argv)
+{
+    return new FixNVE2(lmp, argc, argv);
+}
+
+extern "C" void lammpsplugin_init(void *lmp, void *handle, void *regfunc)
+{
+  lammpsplugin_t plugin;
+  lammpsplugin_regfunc register_plugin = (lammpsplugin_regfunc) regfunc;
+
+  plugin.version = LAMMPS_VERSION;
+  plugin.style   = "fix";
+  plugin.name    = "nve2";
+  plugin.info    = "NVE2 variant fix style v1.0";
+  plugin.author  = "Axel Kohlmeyer (akohlmey@gmail.com)";
+  plugin.creator.v2 = (lammpsplugin_factory2 *) &nve2creator;
+  plugin.handle  = handle;
+  (*register_plugin)(&plugin,lmp);
+}
diff --git a/examples/plugins/pair_morse2.cpp b/examples/plugins/pair_morse2.cpp
new file mode 100644
index 0000000000..a235ad297c
--- /dev/null
+++ b/examples/plugins/pair_morse2.cpp
@@ -0,0 +1,359 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://lammps.sandia.gov/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "pair_morse2.h"
+
+#include <cmath>
+#include <cstring>
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "neigh_list.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+PairMorse2::PairMorse2(LAMMPS *lmp) : Pair(lmp)
+{
+  writedata = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairMorse2::~PairMorse2()
+{
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+
+    memory->destroy(cut);
+    memory->destroy(d0);
+    memory->destroy(alpha);
+    memory->destroy(r0);
+    memory->destroy(morse1);
+    memory->destroy(offset);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairMorse2::compute(int eflag, int vflag)
+{
+  int i,j,ii,jj,inum,jnum,itype,jtype;
+  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
+  double rsq,r,dr,dexp,factor_lj;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  evdwl = 0.0;
+  ev_init(eflag,vflag);
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  double *special_lj = force->special_lj;
+  int newton_pair = force->newton_pair;
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // loop over neighbors of my atoms
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_lj = special_lj[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+      jtype = type[j];
+
+      if (rsq < cutsq[itype][jtype]) {
+        r = sqrt(rsq);
+        dr = r - r0[itype][jtype];
+        dexp = exp(-alpha[itype][jtype] * dr);
+        fpair = factor_lj * morse1[itype][jtype] * (dexp*dexp - dexp) / r;
+
+        f[i][0] += delx*fpair;
+        f[i][1] += dely*fpair;
+        f[i][2] += delz*fpair;
+        if (newton_pair || j < nlocal) {
+          f[j][0] -= delx*fpair;
+          f[j][1] -= dely*fpair;
+          f[j][2] -= delz*fpair;
+        }
+
+        if (eflag) {
+          evdwl = d0[itype][jtype] * (dexp*dexp - 2.0*dexp) -
+            offset[itype][jtype];
+          evdwl *= factor_lj;
+        }
+
+        if (evflag) ev_tally(i,j,nlocal,newton_pair,
+                             evdwl,0.0,fpair,delx,dely,delz);
+      }
+    }
+  }
+
+  if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairMorse2::allocate()
+{
+  allocated = 1;
+  int n = atom->ntypes;
+
+  memory->create(setflag,n+1,n+1,"pair:setflag");
+  for (int i = 1; i <= n; i++)
+    for (int j = i; j <= n; j++)
+      setflag[i][j] = 0;
+
+  memory->create(cutsq,n+1,n+1,"pair:cutsq");
+
+  memory->create(cut,n+1,n+1,"pair:cut");
+  memory->create(d0,n+1,n+1,"pair:d0");
+  memory->create(alpha,n+1,n+1,"pair:alpha");
+  memory->create(r0,n+1,n+1,"pair:r0");
+  memory->create(morse1,n+1,n+1,"pair:morse1");
+  memory->create(offset,n+1,n+1,"pair:offset");
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairMorse2::settings(int narg, char **arg)
+{
+  if (narg != 1) error->all(FLERR,"Illegal pair_style command");
+
+  cut_global = utils::numeric(FLERR,arg[0],false,lmp);
+
+  // reset cutoffs that have been explicitly set
+
+  if (allocated) {
+    int i,j;
+    for (i = 1; i <= atom->ntypes; i++)
+      for (j = i; j <= atom->ntypes; j++)
+        if (setflag[i][j]) cut[i][j] = cut_global;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairMorse2::coeff(int narg, char **arg)
+{
+  if (narg < 5 || narg > 6)
+    error->all(FLERR,"Incorrect args for pair coefficients");
+  if (!allocated) allocate();
+
+  int ilo,ihi,jlo,jhi;
+  utils::bounds(FLERR,arg[0],1,atom->ntypes,ilo,ihi,error);
+  utils::bounds(FLERR,arg[1],1,atom->ntypes,jlo,jhi,error);
+
+  double d0_one = utils::numeric(FLERR,arg[2],false,lmp);
+  double alpha_one = utils::numeric(FLERR,arg[3],false,lmp);
+  double r0_one = utils::numeric(FLERR,arg[4],false,lmp);
+
+  double cut_one = cut_global;
+  if (narg == 6) cut_one = utils::numeric(FLERR,arg[5],false,lmp);
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    for (int j = MAX(jlo,i); j <= jhi; j++) {
+      d0[i][j] = d0_one;
+      alpha[i][j] = alpha_one;
+      r0[i][j] = r0_one;
+      cut[i][j] = cut_one;
+      setflag[i][j] = 1;
+      count++;
+    }
+  }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+}
+
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairMorse2::init_one(int i, int j)
+{
+  if (setflag[i][j] == 0) error->all(FLERR,"All pair coeffs are not set");
+
+  morse1[i][j] = 2.0*d0[i][j]*alpha[i][j];
+
+  if (offset_flag) {
+    double alpha_dr = -alpha[i][j] * (cut[i][j] - r0[i][j]);
+    offset[i][j] = d0[i][j] * (exp(2.0*alpha_dr) - 2.0*exp(alpha_dr));
+  } else offset[i][j] = 0.0;
+
+  d0[j][i] = d0[i][j];
+  alpha[j][i] = alpha[i][j];
+  r0[j][i] = r0[i][j];
+  morse1[j][i] = morse1[i][j];
+  offset[j][i] = offset[i][j];
+
+  return cut[i][j];
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairMorse2::write_restart(FILE *fp)
+{
+  write_restart_settings(fp);
+
+  int i,j;
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++) {
+      fwrite(&setflag[i][j],sizeof(int),1,fp);
+      if (setflag[i][j]) {
+        fwrite(&d0[i][j],sizeof(double),1,fp);
+        fwrite(&alpha[i][j],sizeof(double),1,fp);
+        fwrite(&r0[i][j],sizeof(double),1,fp);
+        fwrite(&cut[i][j],sizeof(double),1,fp);
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairMorse2::read_restart(FILE *fp)
+{
+  read_restart_settings(fp);
+
+  allocate();
+
+  int i,j;
+  int me = comm->me;
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++) {
+      if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,nullptr,error);
+      MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
+      if (setflag[i][j]) {
+        if (me == 0) {
+          utils::sfread(FLERR,&d0[i][j],sizeof(double),1,fp,nullptr,error);
+          utils::sfread(FLERR,&alpha[i][j],sizeof(double),1,fp,nullptr,error);
+          utils::sfread(FLERR,&r0[i][j],sizeof(double),1,fp,nullptr,error);
+          utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,nullptr,error);
+        }
+        MPI_Bcast(&d0[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&alpha[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&r0[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world);
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairMorse2::write_restart_settings(FILE *fp)
+{
+  fwrite(&cut_global,sizeof(double),1,fp);
+  fwrite(&offset_flag,sizeof(int),1,fp);
+  fwrite(&mix_flag,sizeof(int),1,fp);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairMorse2::read_restart_settings(FILE *fp)
+{
+  if (comm->me == 0) {
+    utils::sfread(FLERR,&cut_global,sizeof(double),1,fp,nullptr,error);
+    utils::sfread(FLERR,&offset_flag,sizeof(int),1,fp,nullptr,error);
+    utils::sfread(FLERR,&mix_flag,sizeof(int),1,fp,nullptr,error);
+  }
+  MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
+  MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void PairMorse2::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    fprintf(fp,"%d %g %g %g\n",i,d0[i][i],alpha[i][i],r0[i][i]);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes all pairs to data file
+------------------------------------------------------------------------- */
+
+void PairMorse2::write_data_all(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    for (int j = i; j <= atom->ntypes; j++)
+      fprintf(fp,"%d %d %g %g %g %g\n",
+              i,j,d0[i][j],alpha[i][j],r0[i][j],cut[i][j]);
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairMorse2::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq,
+                         double /*factor_coul*/, double factor_lj,
+                         double &fforce)
+{
+  double r,dr,dexp,phi;
+
+  r = sqrt(rsq);
+  dr = r - r0[itype][jtype];
+  dexp = exp(-alpha[itype][jtype] * dr);
+  fforce = factor_lj * morse1[itype][jtype] * (dexp*dexp - dexp) / r;
+
+  phi = d0[itype][jtype] * (dexp*dexp - 2.0*dexp) - offset[itype][jtype];
+  return factor_lj*phi;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void *PairMorse2::extract(const char *str, int &dim)
+{
+  dim = 2;
+  if (strcmp(str,"d0") == 0) return (void *) d0;
+  if (strcmp(str,"r0") == 0) return (void *) r0;
+  if (strcmp(str,"alpha") == 0) return (void *) alpha;
+  return nullptr;
+}
diff --git a/examples/plugins/pair_morse2.h b/examples/plugins/pair_morse2.h
new file mode 100644
index 0000000000..c20f381c63
--- /dev/null
+++ b/examples/plugins/pair_morse2.h
@@ -0,0 +1,70 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifndef LMP_PAIR_MORSE2_H
+#define LMP_PAIR_MORSE2_H
+
+#include "pair.h"
+
+namespace LAMMPS_NS {
+
+class PairMorse2 : public Pair {
+ public:
+  PairMorse2(class LAMMPS *);
+  virtual ~PairMorse2();
+  virtual void compute(int, int);
+
+  void settings(int, char **);
+  void coeff(int, char **);
+  double init_one(int, int);
+  void write_restart(FILE *);
+  void read_restart(FILE *);
+  void write_restart_settings(FILE *);
+  void read_restart_settings(FILE *);
+  void write_data(FILE *);
+  void write_data_all(FILE *);
+  double single(int, int, int, int, double, double, double, double &);
+  void *extract(const char *, int &);
+
+ protected:
+  double cut_global;
+  double **cut;
+  double **d0,**alpha,**r0;
+  double **morse1;
+  double **offset;
+
+  virtual void allocate();
+};
+
+}
+
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+E: All pair coeffs are not set
+
+All pair coefficients must be set in the data file or by the
+pair_coeff command before running a simulation.
+
+*/
diff --git a/examples/plugins/pair_morse2_omp.cpp b/examples/plugins/pair_morse2_omp.cpp
new file mode 100644
index 0000000000..14438c764b
--- /dev/null
+++ b/examples/plugins/pair_morse2_omp.cpp
@@ -0,0 +1,160 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://lammps.sandia.gov/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   This software is distributed under the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Axel Kohlmeyer (Temple U)
+------------------------------------------------------------------------- */
+
+#include "pair_morse2_omp.h"
+
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "neigh_list.h"
+#include "suffix.h"
+
+#include <cmath>
+
+#include "omp_compat.h"
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+PairMorse2OMP::PairMorse2OMP(LAMMPS *lmp) :
+  PairMorse2(lmp), ThrOMP(lmp, THR_PAIR)
+{
+  suffix_flag |= Suffix::OMP;
+  respa_enable = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairMorse2OMP::compute(int eflag, int vflag)
+{
+  ev_init(eflag,vflag);
+
+  const int nall = atom->nlocal + atom->nghost;
+  const int nthreads = comm->nthreads;
+  const int inum = list->inum;
+
+#if defined(_OPENMP)
+#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
+#endif
+  {
+    int ifrom, ito, tid;
+
+    loop_setup_thr(ifrom, ito, tid, inum, nthreads);
+    ThrData *thr = fix->get_thr(tid);
+    thr->timer(Timer::START);
+    ev_setup_thr(eflag, vflag, nall, eatom, vatom, nullptr, thr);
+
+    if (evflag) {
+      if (eflag) {
+        if (force->newton_pair) eval<1,1,1>(ifrom, ito, thr);
+        else eval<1,1,0>(ifrom, ito, thr);
+      } else {
+        if (force->newton_pair) eval<1,0,1>(ifrom, ito, thr);
+        else eval<1,0,0>(ifrom, ito, thr);
+      }
+    } else {
+      if (force->newton_pair) eval<0,0,1>(ifrom, ito, thr);
+      else eval<0,0,0>(ifrom, ito, thr);
+    }
+
+    thr->timer(Timer::PAIR);
+    reduce_thr(this, eflag, vflag, thr);
+  } // end of omp parallel region
+}
+
+template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
+void PairMorse2OMP::eval(int iifrom, int iito, ThrData * const thr)
+{
+  int i,j,ii,jj,jnum,itype,jtype;
+  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
+  double rsq,r,dr,dexp,factor_lj;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  evdwl = 0.0;
+
+  const dbl3_t * _noalias const x = (dbl3_t *) atom->x[0];
+  dbl3_t * _noalias const f = (dbl3_t *) thr->get_f()[0];
+  const int * _noalias const type = atom->type;
+  const int nlocal = atom->nlocal;
+  const double * _noalias const special_lj = force->special_lj;
+  double fxtmp,fytmp,fztmp;
+
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // loop over neighbors of my atoms
+
+  for (ii = iifrom; ii < iito; ++ii) {
+
+    i = ilist[ii];
+    xtmp = x[i].x;
+    ytmp = x[i].y;
+    ztmp = x[i].z;
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+    fxtmp=fytmp=fztmp=0.0;
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_lj = special_lj[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j].x;
+      dely = ytmp - x[j].y;
+      delz = ztmp - x[j].z;
+      rsq = delx*delx + dely*dely + delz*delz;
+      jtype = type[j];
+
+      if (rsq < cutsq[itype][jtype]) {
+        r = sqrt(rsq);
+        dr = r - r0[itype][jtype];
+        dexp = exp(-alpha[itype][jtype] * dr);
+        fpair = factor_lj * morse1[itype][jtype] * (dexp*dexp - dexp) / r;
+
+        fxtmp += delx*fpair;
+        fytmp += dely*fpair;
+        fztmp += delz*fpair;
+        if (NEWTON_PAIR || j < nlocal) {
+          f[j].x -= delx*fpair;
+          f[j].y -= dely*fpair;
+          f[j].z -= delz*fpair;
+        }
+
+        if (EFLAG) {
+          evdwl = d0[itype][jtype] * (dexp*dexp - 2.0*dexp) -
+            offset[itype][jtype];
+          evdwl *= factor_lj;
+        }
+
+        if (EVFLAG) ev_tally_thr(this,i,j,nlocal,NEWTON_PAIR,
+                                 evdwl,0.0,fpair,delx,dely,delz,thr);
+      }
+    }
+    f[i].x += fxtmp;
+    f[i].y += fytmp;
+    f[i].z += fztmp;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairMorse2OMP::memory_usage()
+{
+  double bytes = memory_usage_thr();
+  bytes += PairMorse2::memory_usage();
+
+  return bytes;
+}
diff --git a/examples/plugins/pair_morse2_omp.h b/examples/plugins/pair_morse2_omp.h
new file mode 100644
index 0000000000..c5ed7b5765
--- /dev/null
+++ b/examples/plugins/pair_morse2_omp.h
@@ -0,0 +1,41 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Axel Kohlmeyer (Temple U)
+------------------------------------------------------------------------- */
+
+#ifndef LMP_PAIR_MORSE2_OMP_H
+#define LMP_PAIR_MORSE2_OMP_H
+
+#include "pair_morse2.h"
+#include "thr_omp.h"
+
+namespace LAMMPS_NS {
+
+class PairMorse2OMP : public PairMorse2, public ThrOMP {
+
+ public:
+  PairMorse2OMP(class LAMMPS *);
+
+  virtual void compute(int, int);
+  virtual double memory_usage();
+
+ private:
+  template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
+  void eval(int ifrom, int ito, ThrData * const thr);
+};
+
+}
+
+#endif
diff --git a/examples/plugins/pair_zero2.cpp b/examples/plugins/pair_zero2.cpp
new file mode 100644
index 0000000000..d8e23c902d
--- /dev/null
+++ b/examples/plugins/pair_zero2.cpp
@@ -0,0 +1,247 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://lammps.sandia.gov/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Carsten Svaneborg (SDU)
+------------------------------------------------------------------------- */
+
+#include "pair_zero2.h"
+
+#include "atom.h"
+#include "comm.h"
+#include "memory.h"
+#include "error.h"
+
+#include <cstring>
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+PairZero2::PairZero2(LAMMPS *lmp) : Pair(lmp) {
+  coeffflag=1;
+  writedata=1;
+  single_enable=1;
+  respa_enable=1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairZero2::~PairZero2()
+{
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+    memory->destroy(cut);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairZero2::compute(int eflag, int vflag)
+{
+ ev_init(eflag,vflag);
+ if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairZero2::compute_outer(int eflag, int vflag)
+{
+ ev_init(eflag,vflag);
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairZero2::allocate()
+{
+  allocated = 1;
+  int n = atom->ntypes;
+
+  memory->create(setflag,n+1,n+1,"pair:setflag");
+  for (int i = 1; i <= n; i++)
+    for (int j = i; j <= n; j++)
+      setflag[i][j] = 0;
+
+  memory->create(cutsq,n+1,n+1,"pair:cutsq");
+  memory->create(cut,n+1,n+1,"pair:cut");
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairZero2::settings(int narg, char **arg)
+{
+  if ((narg != 1) && (narg != 2))
+    error->all(FLERR,"Illegal pair_style command");
+
+  cut_global = utils::numeric(FLERR,arg[0],false,lmp);
+  if (narg == 2) {
+    if (strcmp("nocoeff",arg[1]) == 0) coeffflag=0;
+    else error->all(FLERR,"Illegal pair_style command");
+  }
+
+  // reset cutoffs that have been explicitly set
+
+  if (allocated) {
+    int i,j;
+    for (i = 1; i <= atom->ntypes; i++)
+      for (j = i+1; j <= atom->ntypes; j++)
+        cut[i][j] = cut_global;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairZero2::coeff(int narg, char **arg)
+{
+  if ((narg < 2) || (coeffflag && narg > 3))
+    error->all(FLERR,"Incorrect args for pair coefficients");
+
+  if (!allocated) allocate();
+
+  int ilo,ihi,jlo,jhi;
+  utils::bounds(FLERR,arg[0],1,atom->ntypes,ilo,ihi,error);
+  utils::bounds(FLERR,arg[1],1,atom->ntypes,jlo,jhi,error);
+
+  double cut_one = cut_global;
+  if (coeffflag && (narg == 3)) cut_one = utils::numeric(FLERR,arg[2],false,lmp);
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    for (int j = MAX(jlo,i); j <= jhi; j++) {
+      cut[i][j] = cut_one;
+      setflag[i][j] = 1;
+      count++;
+    }
+  }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairZero2::init_one(int i, int j)
+{
+  if (setflag[i][j] == 0) {
+    cut[i][j] = mix_distance(cut[i][i],cut[j][j]);
+  }
+
+  return cut[i][j];
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairZero2::write_restart(FILE *fp)
+{
+  write_restart_settings(fp);
+
+  int i,j;
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++) {
+      fwrite(&setflag[i][j],sizeof(int),1,fp);
+      if (setflag[i][j]) {
+        fwrite(&cut[i][j],sizeof(double),1,fp);
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairZero2::read_restart(FILE *fp)
+{
+  read_restart_settings(fp);
+  allocate();
+
+  int i,j;
+  int me = comm->me;
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++) {
+      if (me == 0) utils::sfread(FLERR,&setflag[i][j],sizeof(int),1,fp,nullptr,error);
+      MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
+      if (setflag[i][j]) {
+        if (me == 0) {
+          utils::sfread(FLERR,&cut[i][j],sizeof(double),1,fp,nullptr,error);
+        }
+        MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world);
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairZero2::write_restart_settings(FILE *fp)
+{
+  fwrite(&cut_global,sizeof(double),1,fp);
+  fwrite(&coeffflag,sizeof(int),1,fp);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairZero2::read_restart_settings(FILE *fp)
+{
+  int me = comm->me;
+  if (me == 0) {
+    utils::sfread(FLERR,&cut_global,sizeof(double),1,fp,nullptr,error);
+    utils::sfread(FLERR,&coeffflag,sizeof(int),1,fp,nullptr,error);
+  }
+  MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&coeffflag,1,MPI_INT,0,world);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void PairZero2::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    fprintf(fp,"%d\n",i);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes all pairs to data file
+------------------------------------------------------------------------- */
+
+void PairZero2::write_data_all(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    for (int j = i; j <= atom->ntypes; j++)
+      fprintf(fp,"%d %d %g\n",i,j,cut[i][j]);
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairZero2::single(int /*i*/, int /*j*/, int /* itype */, int /* jtype */,
+                        double /* rsq */, double /*factor_coul*/,
+                        double /* factor_lj */, double &fforce)
+{
+  fforce = 0.0;
+  return 0.0;
+}
+
diff --git a/examples/plugins/pair_zero2.h b/examples/plugins/pair_zero2.h
new file mode 100644
index 0000000000..39aa160913
--- /dev/null
+++ b/examples/plugins/pair_zero2.h
@@ -0,0 +1,77 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+
+   Pair zero is a dummy pair interaction useful for requiring a
+   force cutoff distance in the absence of pair-interactions or
+   with hybrid/overlay if a larger force cutoff distance is required.
+
+   This can be used in conjunction with bond/create to create bonds
+   that are longer than the cutoff of a given force field, or to
+   calculate radial distribution functions for models without
+   pair interactions.
+
+------------------------------------------------------------------------- */
+
+#ifndef LMP_PAIR_ZERO2_H
+#define LMP_PAIR_ZERO2_H
+
+#include "pair.h"
+
+namespace LAMMPS_NS {
+
+class PairZero2 : public Pair {
+ public:
+  PairZero2(class LAMMPS *);
+  virtual ~PairZero2();
+  virtual void compute(int, int);
+  virtual void compute_outer(int, int);
+  void settings(int, char **);
+  void coeff(int, char **);
+  double init_one(int, int);
+  void write_restart(FILE *);
+  void read_restart(FILE *);
+  void write_restart_settings(FILE *);
+  void read_restart_settings(FILE *);
+  void write_data(FILE *);
+  void write_data_all(FILE *);
+  double single(int, int, int, int, double, double, double, double &);
+
+ protected:
+  double cut_global;
+  double **cut;
+  int coeffflag;
+
+  virtual void allocate();
+};
+
+}
+
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+U: Pair cutoff < Respa interior cutoff
+
+One or more pairwise cutoffs are too short to use with the specified
+rRESPA cutoffs.
+
+*/
diff --git a/examples/plugins/zero2plugin.cpp b/examples/plugins/zero2plugin.cpp
new file mode 100644
index 0000000000..f181eae781
--- /dev/null
+++ b/examples/plugins/zero2plugin.cpp
@@ -0,0 +1,78 @@
+
+#include "lammpsplugin.h"
+#include "version.h"
+
+#include <cstring>
+
+#include "pair_zero2.h"
+#include "bond_zero2.h"
+#include "angle_zero2.h"
+#include "dihedral_zero2.h"
+#include "improper_zero2.h"
+
+using namespace LAMMPS_NS;
+
+static Pair *pairzerocreator(LAMMPS *lmp)
+{
+    return new PairZero2(lmp);
+}
+
+static Bond *bondzerocreator(LAMMPS *lmp)
+{
+    return new BondZero2(lmp);
+}
+
+static Angle *anglezerocreator(LAMMPS *lmp)
+{
+    return new AngleZero2(lmp);
+}
+
+static Dihedral *dihedralzerocreator(LAMMPS *lmp)
+{
+    return new DihedralZero2(lmp);
+}
+
+static Improper *improperzerocreator(LAMMPS *lmp)
+{
+    return new ImproperZero2(lmp);
+}
+
+extern "C" void lammpsplugin_init(void *lmp, void *handle, void *regfunc)
+{
+  lammpsplugin_t plugin;
+  lammpsplugin_regfunc register_plugin = (lammpsplugin_regfunc) regfunc;
+
+  // register zero2 pair style
+  plugin.version = LAMMPS_VERSION;
+  plugin.style   = "pair";
+  plugin.name    = "zero2";
+  plugin.info    = "Zero2 variant pair style v1.0";
+  plugin.author  = "Axel Kohlmeyer (akohlmey@gmail.com)";
+  plugin.creator.v1 = (lammpsplugin_factory1 *) &pairzerocreator;
+  plugin.handle  = handle;
+  (*register_plugin)(&plugin,lmp);
+
+  // register zero2 bond style
+  plugin.style   = "bond";
+  plugin.info    = "Zero2 variant bond style v1.0";
+  plugin.creator.v1 = (lammpsplugin_factory1 *) &bondzerocreator;
+  (*register_plugin)(&plugin,lmp);
+
+  // register zero2 angle style
+  plugin.style   = "angle";
+  plugin.info    = "Zero2 variant angle style v1.0";
+  plugin.creator.v1 = (lammpsplugin_factory1 *) &anglezerocreator;
+  (*register_plugin)(&plugin,lmp);
+
+  // register zero2 dihedral style
+  plugin.style   = "dihedral";
+  plugin.info    = "Zero2 variant dihedral style v1.0";
+  plugin.creator.v1 = (lammpsplugin_factory1 *) &dihedralzerocreator;
+  (*register_plugin)(&plugin,lmp);
+
+  // register zero2 improper style
+  plugin.style   = "improper";
+  plugin.info    = "Zero2 variant improper style v1.0";
+  plugin.creator.v1 = (lammpsplugin_factory1 *) &improperzerocreator;
+  (*register_plugin)(&plugin,lmp);
+}
diff --git a/examples/relres/Data.22DMH.in.real b/examples/relres/Data.22DMH.in.real
new file mode 100644
index 0000000000..a53f4a84a5
--- /dev/null
+++ b/examples/relres/Data.22DMH.in.real
@@ -0,0 +1,37051 @@
+LAMMPS data file via write_data, version 7 Aug 2019, timestep = 2000000
+
+8000 atoms
+6 atom types
+7000 bonds
+1 bond types
+9000 angles
+1 angle types
+5000 dihedrals
+2 dihedral types
+
+3.7421629011908360e+00 6.8257837098808229e+01 xlo xhi
+3.7421629011908360e+00 6.8257837098808229e+01 ylo yhi
+3.7421629011908360e+00 6.8257837098808229e+01 zlo zhi
+
+Masses
+
+1 12.011
+2 14.027
+3 14.027
+4 14.027
+5 15.035
+6 15.035
+
+Bond Coeffs # harmonic
+
+1 260.0 1.526
+
+Angle Coeffs # harmonic
+
+1 63.0 112.4
+
+Dihedral Coeffs # fourier
+
+1 1 0.666667 3 0
+2 1 2.0 3 0
+
+Atoms # molecular
+
+3933 492 5 1.0883083618628970e+01 7.7891771967176420e+00 4.3324399999974903e+00 0 1 1
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+634 80 3 9.1642318989157355e+00 4.9932224432779370e+00 9.3555647083286419e+00 0 -1 1
+633 80 1 1.0303443829230870e+01 5.9665066771523077e+00 9.8534704820157576e+00 0 -1 1
+640 80 4 9.0303177141412456e+00 6.8043241257987450e+01 9.8330999143902476e+00 0 -2 1
+3929 492 1 1.2100391513561860e+01 6.8121412320936846e+00 3.9809937575522687e+00 0 1 1
+3931 492 5 1.1909718350981306e+01 5.8201831904267967e+00 6.7377931029646673e+01 0 1 0
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diff --git a/examples/relres/Data.22DMH.in.relres b/examples/relres/Data.22DMH.in.relres
new file mode 100644
index 0000000000..1767ff729c
--- /dev/null
+++ b/examples/relres/Data.22DMH.in.relres
@@ -0,0 +1,37075 @@
+LAMMPS data file via write_data, version 7 Aug 2019, timestep = 2000000
+
+8000 atoms
+6 atom types
+7000 bonds
+1 bond types
+9000 angles
+1 angle types
+5000 dihedrals
+2 dihedral types
+
+3.7421629011908360e-10 6.8257837098808229e-09 xlo xhi
+3.7421629011908360e-10 6.8257837098808229e-09 ylo yhi
+3.7421629011908360e-10 6.8257837098808229e-09 zlo zhi
+
+Masses
+
+1 1.99447e-26
+2 2.32924e-26
+3 2.32924e-26
+4 2.32924e-26
+5 2.49662e-26
+6 2.49662e-26
+
+#PairIJ Coeffs # lj/smooth
+
+#1 1 3.47385e-22 3.8e-10 1.3e-09 1.5e-09
+#1 2 5.33663e-22 3.85214e-10 1.3e-09 1.5e-09
+#1 3 5.33663e-22 3.85214e-10 1.3e-09 1.5e-09
+#1 4 5.33663e-22 3.85214e-10 1.3e-09 1.5e-09
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+#3 3 8.19828e-22 3.905e-10 1.3e-09 1.5e-09
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+#3 5 9.08797e-22 3.9324e-10 1.3e-09 1.5e-09
+#3 6 9.98393e-22 3.905e-10 1.3e-09 1.5e-09
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+#6 6 1.21585e-21 3.905e-10 1.3e-09 1.5e-09
+
+Bond Coeffs # harmonic
+
+1 180.64 1.526e-10
+
+Angle Coeffs # harmonic
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+1 4.37705e-19 112.4
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+Dihedral Coeffs # fourier
+
+1 1 4.6318e-21 3 0
+2 1 1.38954e-20 3 0
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diff --git a/examples/relres/README b/examples/relres/README
new file mode 100644
index 0000000000..1a7c2fe344
--- /dev/null
+++ b/examples/relres/README
@@ -0,0 +1,16 @@
+The input script in.22DMH.relres provides an example of a molecular
+simulation using the Relative Resolution (RelRes) algorithm.  In this
+example, 2,2-Dimethylhexane is the molecule in focus. This script
+uses the data file Data.22DMH.in.relres, which consists of 8000
+molecules. It also generates the RelRes potential for the selected atom types.
+
+The input script in.22DMH.respa demonstrates the use of the lj/relres pair
+style with r-RESPA applying multi-timestepping between the appropriate atom
+types (using a hybrid pair style configuration).
+
+The input script in.22DMH.real demonstrates the use of the lj/relres pair
+style with real units (the data file Data.22DMH.in.real). It performs
+a set of molecular simulations with different switching distances. Finally,
+it performs a molecular simulation with the lj/smooth pair style, allowing
+comparison of the thermal characteristics and the running time between the
+RelRes and the conventional approach.
diff --git a/examples/relres/in.22DMH.real b/examples/relres/in.22DMH.real
new file mode 100644
index 0000000000..640a39a7e1
--- /dev/null
+++ b/examples/relres/in.22DMH.real
@@ -0,0 +1,109 @@
+# Example: use of lj/relres for simulation of 2,2-dimethylhexane: C3H7-C5H11 
+# with various Rso setting as well as run of reference system for time comparison (real units)
+# The first run writes restart file that is used by all subsequent runs.
+
+# Run relres with Rso=6.25
+
+units           real
+atom_style      molecular
+boundary        p p p
+dielectric      1
+special_bonds   lj/coul 0.0 0.0 0.5
+bond_style      harmonic
+angle_style     harmonic
+dihedral_style  fourier
+
+pair_style      lj/relres 5.75 6.25 12.0 14.0
+read_data       Data.22DMH.in.real
+
+pair_coeff      6    6  0.175  3.905  0.0     0.0   
+pair_coeff      4    4  0.118  3.905  0.0     0.0  
+pair_coeff      2    2  0.118  3.905  1.2218  3.905  
+pair_coeff      5    5  0.145  3.960  0.0     0.0
+pair_coeff      3    3  0.118  3.905  0.0     0.0
+pair_coeff      1    1  0.05   3.8    2.9128  3.9309
+pair_modify     shift yes
+neighbor        2.0 bin
+neigh_modify    every 2 delay 4 check yes
+
+timestep 1.0
+thermo 100
+thermo_style custom step temp press pe ke etotal epair emol vol
+fix 2 all nvt temp 290 290 2.0e+02
+
+run 1000
+
+write_restart	restart.relres.real
+
+# Run relres with Rso=7.25
+
+clear
+read_restart	restart.relres.real
+
+pair_style      lj/relres 6.75 7.25 12.0 14.0
+
+pair_coeff      6    6  0.175  3.905  0.0     0.0  
+pair_coeff      4    4  0.118  3.905  0.0     0.0  
+pair_coeff      2    2  0.118  3.905  1.2218  3.905  
+pair_coeff      5    5  0.145  3.960  0.0     0.0
+pair_coeff      3    3  0.118  3.905  0.0     0.0
+pair_coeff      1    1  0.05   3.8    2.9128  3.9309
+pair_modify     shift yes
+neighbor        2.0 bin
+neigh_modify    every 2 delay 4 check yes
+
+timestep 1.0
+thermo 100
+thermo_style custom step temp press pe ke etotal epair emol vol
+fix 2 all nvt temp 290 290 2.0e+02
+
+run 1000
+
+# Run relres with mixed Rso: 6.25 for C3H7 group and 7.25 for C5H11 group
+
+clear
+read_restart	restart.relres.real
+
+pair_style      lj/relres 6.75 7.25 12.0 14.0
+
+pair_coeff      6    6  0.175  3.905  0.0     0.0    5.75 6.25 12.0 14.0
+pair_coeff      4    4  0.118  3.905  0.0     0.0    5.75 6.25 12.0 14.0
+pair_coeff      2    2  0.118  3.905  1.2218  3.905  5.75 6.25 12.0 14.0
+pair_coeff      5    5  0.145  3.960  0.0     0.0
+pair_coeff      3    3  0.118  3.905  0.0     0.0
+pair_coeff      1    1  0.05   3.8    2.9128  3.9309
+pair_modify     shift yes
+neighbor        2.0 bin
+neigh_modify    every 2 delay 4 check yes
+
+timestep 1.0
+thermo 100
+thermo_style custom step temp press pe ke etotal epair emol vol
+fix 2 all nvt temp 290 290 2.0e+02
+
+run 1000
+
+# Run reference system with lj/smooth
+
+clear
+read_restart	restart.relres.real
+
+pair_style      lj/smooth 12.0 14.0
+
+pair_coeff      6    6  0.175  3.905  
+pair_coeff      4    4  0.118  3.905  
+pair_coeff      2    2  0.118  3.905  
+pair_coeff      5    5  0.145  3.960  
+pair_coeff      3    3  0.118  3.905  
+pair_coeff      1    1  0.05   3.8    
+pair_modify     shift yes
+neighbor        2.0 bin
+neigh_modify    every 2 delay 4 check yes
+
+timestep 1.0
+thermo 100
+thermo_style custom step temp press pe ke etotal epair emol vol
+fix 2 all nvt temp 290 290 2.0e+02
+
+run 1000
+
diff --git a/examples/relres/in.22DMH.relres b/examples/relres/in.22DMH.relres
new file mode 100644
index 0000000000..b3edb6a275
--- /dev/null
+++ b/examples/relres/in.22DMH.relres
@@ -0,0 +1,34 @@
+# Example: use of lj/relres for simulation of 2,2-dimethylhexane: C3H7-C5H11 
+# with with mixed Rso: 0.625e-9 for C3H7 group and 0.725e-9 for C5H11 group (si units)
+
+units           si
+atom_style      molecular
+boundary        p p p
+dielectric      1
+special_bonds   lj/coul 0.0 0.0 0.5
+
+pair_style      lj/relres 0.675e-9 .725e-9 1.2e-9 1.4e-9
+bond_style      harmonic
+angle_style     harmonic
+dihedral_style  fourier
+read_data       Data.22DMH.in.relres
+pair_coeff      6    6  1.21585e-21  0.3905e-9  0.0           0.0         0.575e-9 0.625e-9 1.2e-9 1.4e-9
+pair_coeff      4    4  0.819828e-21 0.3905e-9  0.0           0.0          0.575e-9 0.625e-9 1.2e-9 1.4e-9
+pair_coeff      2    2  0.819828e-21 0.3905e-9  8.48872E-21   0.3905E-9   0.575e-9 0.625e-9 1.2e-9 1.4e-9
+pair_coeff      5    5  1.00742E-21  0.396E-9   0.0           0.0   
+pair_coeff      3    3  0.819828e-21 0.3905e-9  0.0           0.0   
+pair_coeff      1    1  0.347385E-21 0.38E-9    20.2372E-21   0.39309E-9
+pair_modify     shift yes
+neighbor        2.0e-10 bin
+neigh_modify    every 2 delay 4 check yes
+
+timestep 1.0e-15
+thermo 100
+thermo_style custom step temp press pe ke etotal epair emol vol
+fix 2 all nvt temp 290 290 2.0e-13
+
+run 1000
+#write_data Data.22DMH.out.relres pair ij
+#pair_write 1 1 1201 r 0.2e-9 1.4e-9  potential.relres LJ11
+#pair_write 2 2 1201 r 0.2e-9 1.4e-9  potential.relres LJ22
+#pair_write 1 2 1201 r 0.2e-9 1.4e-9  potential.relres LJ12
diff --git a/examples/relres/in.22DMH.respa b/examples/relres/in.22DMH.respa
new file mode 100644
index 0000000000..66f1c9a3d6
--- /dev/null
+++ b/examples/relres/in.22DMH.respa
@@ -0,0 +1,49 @@
+units           si
+atom_style      molecular
+boundary        p p p
+dielectric      1
+special_bonds   lj/coul 0.0 0.0 0.5
+
+pair_style      hybrid lj/relres 0.675e-9 0.725e-9 1.2e-9 1.4e-9 lj/relres 0.675e-9 .725e-9 1.2e-9 1.4e-9
+bond_style      harmonic
+angle_style     harmonic
+dihedral_style  fourier
+read_data       Data.22DMH.in.relres
+pair_coeff 1 1 lj/relres 1 3.47385e-22 3.8e-10 2.02372e-20 3.9309e-10 6.75e-10 7.25e-10 1.2e-09 1.4e-09
+pair_coeff 1 2 lj/relres 1 5.33663e-22 3.85214e-10 1.31068e-20 3.91793e-10 6.22997e-10 6.73146e-10 1.2e-09 1.4e-09
+pair_coeff 1 3 lj/relres 2 5.33663e-22 3.85214e-10 0 3.91793e-10 6.75e-10 7.25e-10 7.25e-10 7.25e-10
+pair_coeff 1 4 lj/relres 2 5.33663e-22 3.85214e-10 0 3.91793e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10
+pair_coeff 1 5 lj/relres 2 5.91576e-22 3.87918e-10 0 3.94542e-10 6.75e-10 7.25e-10 7.25e-10 7.25e-10
+pair_coeff 1 6 lj/relres 2 6.49898e-22 3.85214e-10 0 3.91793e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10
+pair_coeff 2 2 lj/relres 1 8.19828e-22 3.905e-10 8.48872e-21 3.905e-10 5.75e-10 6.25e-10 1.2e-09 1.4e-09
+pair_coeff 2 3 lj/relres 2 8.19828e-22 3.905e-10 0 3.905e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10
+pair_coeff 2 4 lj/relres 2 8.19828e-22 3.905e-10 0 3.905e-10 5.75e-10 6.25e-10 6.25e-10 6.25e-10
+pair_coeff 2 5 lj/relres 2 9.08797e-22 3.9324e-10 0 3.9324e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10
+pair_coeff 2 6 lj/relres 2 9.98393e-22 3.905e-10 0 3.905e-10 5.75e-10 6.25e-10 6.25e-10 6.25e-10
+pair_coeff 3 3 lj/relres 2 8.19828e-22 3.905e-10 0 3.905e-10 6.75e-10 7.25e-10 7.25e-10 7.25e-10
+pair_coeff 3 4 lj/relres 2 8.19828e-22 3.905e-10 0 3.905e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10
+pair_coeff 3 5 lj/relres 2 9.08797e-22 3.9324e-10 0 3.9324e-10 6.75e-10 7.25e-10 7.25e-10 7.25e-10
+pair_coeff 3 6 lj/relres 2 9.98393e-22 3.905e-10 0 3.905e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10
+pair_coeff 4 4 lj/relres 2 8.19828e-22 3.905e-10 0 3.905e-10 5.75e-10 6.25e-10 6.25e-10 6.25e-10
+pair_coeff 4 5 lj/relres 2 9.08797e-22 3.9324e-10 0 3.9324e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10
+pair_coeff 4 6 lj/relres 2 9.98393e-22 3.905e-10 0 3.905e-10 5.75e-10 6.25e-10 6.25e-10 6.25e-10
+pair_coeff 5 5 lj/relres 2 1.00742e-21 3.96e-10 0 3.96e-10 6.75e-10 7.25e-10 7.25e-10 7.25e-10
+pair_coeff 5 6 lj/relres 2 1.10674e-21 3.9324e-10 0 3.9324e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10
+pair_coeff 6 6 lj/relres 2 1.21585e-21 3.905e-10 0 3.905e-10 5.75e-10 6.25e-10 6.25e-10 6.25e-10
+
+pair_modify     shift yes
+neighbor        2.0e-10 bin
+neigh_modify    every 2 delay 4 check yes
+
+timestep 2.0e-15
+thermo 50
+thermo_style custom step temp press pe ke etotal epair emol vol
+fix 2 all nvt temp 290 290 2.0e-13
+
+run_style respa 2 2 hybrid 1 2
+
+run 500
+#write_data Data.22DMH.out.relres pair ij
+#pair_write 1 1 1201 r 0.2e-9 1.4e-9  potential.relres LJ11
+#pair_write 2 2 1201 r 0.2e-9 1.4e-9  potential.relres LJ22
+#pair_write 1 2 1201 r 0.2e-9 1.4e-9  potential.relres LJ12
diff --git a/examples/relres/log.05Mar21.22DMH.real.g++.1 b/examples/relres/log.05Mar21.22DMH.real.g++.1
new file mode 100644
index 0000000000..55333da6bd
--- /dev/null
+++ b/examples/relres/log.05Mar21.22DMH.real.g++.1
@@ -0,0 +1,456 @@
+LAMMPS (10 Feb 2021)
+  using 1 OpenMP thread(s) per MPI task
+# Example: use of lj/relres for simulation of 2,2-dimethylhexane: C3H7-C5H11
+# with various Rso setting as well as run of reference system for time comparison (real units)
+# The first run writes restart file that is used by all subsequent runs.
+
+# Run relres with Rso=6.25
+
+units           real
+atom_style      molecular
+boundary        p p p
+dielectric      1
+special_bonds   lj/coul 0.0 0.0 0.5
+bond_style      harmonic
+angle_style     harmonic
+dihedral_style  fourier
+
+pair_style      lj/relres 5.75 6.25 12.0 14.0
+read_data       Data.22DMH.in.real
+Reading data file ...
+  orthogonal box = (3.7421629 3.7421629 3.7421629) to (68.257837 68.257837 68.257837)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  8000 atoms
+  reading velocities ...
+  8000 velocities
+  scanning bonds ...
+  4 = max bonds/atom
+  scanning angles ...
+  6 = max angles/atom
+  scanning dihedrals ...
+  3 = max dihedrals/atom
+  reading bonds ...
+  7000 bonds
+  reading angles ...
+  9000 angles
+  reading dihedrals ...
+  5000 dihedrals
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0.5     
+  special bond factors coul:  0        0        0.5     
+     4 = max # of 1-2 neighbors
+     4 = max # of 1-3 neighbors
+     5 = max # of 1-4 neighbors
+     7 = max # of special neighbors
+  special bonds CPU = 0.003 seconds
+  read_data CPU = 0.036 seconds
+
+pair_coeff      6    6  0.175  3.905  0.0     0.0
+pair_coeff      4    4  0.118  3.905  0.0     0.0
+pair_coeff      2    2  0.118  3.905  1.2218  3.905
+pair_coeff      5    5  0.145  3.960  0.0     0.0
+pair_coeff      3    3  0.118  3.905  0.0     0.0
+pair_coeff      1    1  0.05   3.8    2.9128  3.9309
+pair_modify     shift yes
+neighbor        2.0 bin
+neigh_modify    every 2 delay 4 check yes
+
+timestep 1.0
+thermo 100
+thermo_style custom step temp press pe ke etotal epair emol vol
+fix 2 all nvt temp 290 290 2.0e+02
+
+run 1000
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- Pair style lj/relres: doi:10.1021/acs.jctc.0c01003
+
+@Article{Chaimovich1,
+ author = {A. Chaimovich, C. Peter, K. Kremer},
+ title = {Relative resolution: A hybrid formalism for fluid mixtures},
+ journal = {J.~Chem.~Phys.},
+ year =    2015,
+ volume =  143,
+ pages =   {243107}
+@Article{Chaimovich2,
+ author = {M. Chaimovich, A. Chaimovich},
+ title = {Relative Resolution: A Computationally Efficient Implementation in LAMMPS},
+ journal = {J.~Chem.~Theory~Comput.},
+ year =    2021,
+ volume =  17,
+ pages =   {1045--1059}
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Neighbor list info ...
+  update every 2 steps, delay 4 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 16
+  ghost atom cutoff = 16
+  binsize = 8, bins = 9 9 9
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/relres, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 20.01 | 20.01 | 20.01 Mbytes
+Step Temp Press PotEng KinEng TotEng E_pair E_mol Volume 
+       0    286.85653   -328.51562    3703.8924    6839.6636    10543.556   -4875.3137    8579.2062     268531.8 
+     100      293.231    -55.62132    3520.4874    6991.6533    10512.141   -4797.2633    8317.7507     268531.8 
+     200    292.73476    332.40528    3456.3029    6979.8212    10436.124   -4914.7261    8371.0291     268531.8 
+     300    292.56511    221.98408    3380.7472    6975.7762    10356.523   -4936.5552    8317.3024     268531.8 
+     400    288.42948    117.72433     3428.113    6877.1681    10305.281   -4887.6852    8315.7982     268531.8 
+     500    289.20503   -238.73381     3373.758    6895.6601    10269.418   -4947.3214    8321.0795     268531.8 
+     600    292.02137    74.370782    3263.4324    6962.8115    10226.244   -4948.3906     8211.823     268531.8 
+     700    290.20603    475.24398    3260.0754    6919.5273    10179.603   -4931.4093    8191.4846     268531.8 
+     800    293.12504    175.54324    3156.6048    6989.1268    10145.732   -5006.7161    8163.3209     268531.8 
+     900    287.78433    63.785361    3251.5393    6861.7855    10113.325    -5029.094    8280.6333     268531.8 
+    1000    290.11974   -101.34839    3183.4817      6917.47    10100.952   -5002.9413     8186.423     268531.8 
+Loop time of 6.05162 on 1 procs for 1000 steps with 8000 atoms
+
+Performance: 14.277 ns/day, 1.681 hours/ns, 165.245 timesteps/s
+99.4% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 4.7637     | 4.7637     | 4.7637     |   0.0 | 78.72
+Bond    | 0.693      | 0.693      | 0.693      |   0.0 | 11.45
+Neigh   | 0.41311    | 0.41311    | 0.41311    |   0.0 |  6.83
+Comm    | 0.070843   | 0.070843   | 0.070843   |   0.0 |  1.17
+Output  | 0.00045886 | 0.00045886 | 0.00045886 |   0.0 |  0.01
+Modify  | 0.084814   | 0.084814   | 0.084814   |   0.0 |  1.40
+Other   |            | 0.02564    |            |       |  0.42
+
+Nlocal:        8000.00 ave        8000 max        8000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:        18934.0 ave       18934 max       18934 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:        371920.0 ave      371920 max      371920 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 371920
+Ave neighs/atom = 46.490000
+Ave special neighs/atom = 5.2500000
+Neighbor list builds = 13
+Dangerous builds = 0
+
+write_restart	restart.relres.real
+System init for write_restart ...
+
+# Run relres with Rso=7.25
+
+clear
+  using 1 OpenMP thread(s) per MPI task
+read_restart	restart.relres.real
+Reading restart file ...
+  restart file = 10 Feb 2021, LAMMPS = 10 Feb 2021
+  restoring atom style molecular from restart
+  orthogonal box = (3.7421629 3.7421629 3.7421629) to (68.257837 68.257837 68.257837)
+  1 by 1 by 1 MPI processor grid
+  restoring pair style lj/relres from restart
+  restoring bond style harmonic from restart
+  restoring angle style harmonic from restart
+  restoring dihedral style fourier from restart
+  8000 atoms
+  7000 bonds
+  9000 angles
+  5000 dihedrals
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0.5     
+  special bond factors coul:  0        0        0.5     
+     4 = max # of 1-2 neighbors
+     4 = max # of 1-3 neighbors
+     5 = max # of 1-4 neighbors
+     7 = max # of special neighbors
+  special bonds CPU = 0.002 seconds
+  read_restart CPU = 0.004 seconds
+
+pair_style      lj/relres 6.75 7.25 12.0 14.0
+
+pair_coeff      6    6  0.175  3.905  0.0     0.0
+pair_coeff      4    4  0.118  3.905  0.0     0.0
+pair_coeff      2    2  0.118  3.905  1.2218  3.905
+pair_coeff      5    5  0.145  3.960  0.0     0.0
+pair_coeff      3    3  0.118  3.905  0.0     0.0
+pair_coeff      1    1  0.05   3.8    2.9128  3.9309
+pair_modify     shift yes
+neighbor        2.0 bin
+neigh_modify    every 2 delay 4 check yes
+
+timestep 1.0
+thermo 100
+thermo_style custom step temp press pe ke etotal epair emol vol
+fix 2 all nvt temp 290 290 2.0e+02
+Resetting global fix info from restart file:
+  fix style: nvt, fix ID: 2
+
+run 1000
+All restart file global fix info was re-assigned
+Neighbor list info ...
+  update every 2 steps, delay 4 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 16
+  ghost atom cutoff = 16
+  binsize = 8, bins = 9 9 9
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/relres, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 20.51 | 20.51 | 20.51 Mbytes
+Step Temp Press PotEng KinEng TotEng E_pair E_mol Volume 
+    1000    290.11974     21.86402    3334.7257      6917.47    10252.196   -4851.6973     8186.423     268531.8 
+    1100    289.71937    460.00291    3365.0978    6907.9236    10273.021   -4881.5513    8246.6491     268531.8 
+    1200     293.0828    194.76483    3348.6267    6988.1197    10336.746   -4743.4894    8092.1162     268531.8 
+    1300    291.27785    153.93026    3496.2858    6945.0834    10441.369   -4753.3325    8249.6183     268531.8 
+    1400    292.69435   -51.690836    3516.6743    6978.8575    10495.532   -4774.0701    8290.7445     268531.8 
+    1500     290.0279    149.43706    3578.8283    6915.2801    10494.108   -4815.5857     8394.414     268531.8 
+    1600    292.89473   -109.05125    3487.6652    6983.6354    10471.301   -4839.1407    8326.8059     268531.8 
+    1700    290.99802   -146.06465      3496.48    6938.4111    10434.891   -4868.0031    8364.4831     268531.8 
+    1800    286.48455   -45.580207    3550.2611    6830.7943    10381.055   -4766.3336    8316.5947     268531.8 
+    1900     287.0735   -157.60878    3488.4248    6844.8368    10333.262   -4853.6992     8342.124     268531.8 
+    2000    287.38046   -429.32757    3435.8336    6852.1558    10287.989   -4878.4345    8314.2681     268531.8 
+Loop time of 7.46943 on 1 procs for 1000 steps with 8000 atoms
+
+Performance: 11.567 ns/day, 2.075 hours/ns, 133.879 timesteps/s
+99.3% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 6.1145     | 6.1145     | 6.1145     |   0.0 | 81.86
+Bond    | 0.71392    | 0.71392    | 0.71392    |   0.0 |  9.56
+Neigh   | 0.45677    | 0.45677    | 0.45677    |   0.0 |  6.12
+Comm    | 0.072404   | 0.072404   | 0.072404   |   0.0 |  0.97
+Output  | 0.00036481 | 0.00036481 | 0.00036481 |   0.0 |  0.00
+Modify  | 0.085956   | 0.085956   | 0.085956   |   0.0 |  1.15
+Other   |            | 0.02552    |            |       |  0.34
+
+Nlocal:        8000.00 ave        8000 max        8000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:        18846.0 ave       18846 max       18846 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:        475557.0 ave      475557 max      475557 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 475557
+Ave neighs/atom = 59.444625
+Ave special neighs/atom = 5.2500000
+Neighbor list builds = 14
+Dangerous builds = 0
+
+# Run relres with mixed Rso: 6.25 for C3H7 group and 7.25 for C5H11 group
+
+clear
+  using 1 OpenMP thread(s) per MPI task
+read_restart	restart.relres.real
+Reading restart file ...
+  restart file = 10 Feb 2021, LAMMPS = 10 Feb 2021
+  restoring atom style molecular from restart
+  orthogonal box = (3.7421629 3.7421629 3.7421629) to (68.257837 68.257837 68.257837)
+  1 by 1 by 1 MPI processor grid
+  restoring pair style lj/relres from restart
+  restoring bond style harmonic from restart
+  restoring angle style harmonic from restart
+  restoring dihedral style fourier from restart
+  8000 atoms
+  7000 bonds
+  9000 angles
+  5000 dihedrals
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0.5     
+  special bond factors coul:  0        0        0.5     
+     4 = max # of 1-2 neighbors
+     4 = max # of 1-3 neighbors
+     5 = max # of 1-4 neighbors
+     7 = max # of special neighbors
+  special bonds CPU = 0.002 seconds
+  read_restart CPU = 0.004 seconds
+
+pair_style      lj/relres 6.75 7.25 12.0 14.0
+
+pair_coeff      6    6  0.175  3.905  0.0     0.0    5.75 6.25 12.0 14.0
+pair_coeff      4    4  0.118  3.905  0.0     0.0    5.75 6.25 12.0 14.0
+pair_coeff      2    2  0.118  3.905  1.2218  3.905  5.75 6.25 12.0 14.0
+pair_coeff      5    5  0.145  3.960  0.0     0.0
+pair_coeff      3    3  0.118  3.905  0.0     0.0
+pair_coeff      1    1  0.05   3.8    2.9128  3.9309
+pair_modify     shift yes
+neighbor        2.0 bin
+neigh_modify    every 2 delay 4 check yes
+
+timestep 1.0
+thermo 100
+thermo_style custom step temp press pe ke etotal epair emol vol
+fix 2 all nvt temp 290 290 2.0e+02
+Resetting global fix info from restart file:
+  fix style: nvt, fix ID: 2
+
+run 1000
+All restart file global fix info was re-assigned
+Neighbor list info ...
+  update every 2 steps, delay 4 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 16
+  ghost atom cutoff = 16
+  binsize = 8, bins = 9 9 9
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/relres, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 20.51 | 20.51 | 20.51 Mbytes
+Step Temp Press PotEng KinEng TotEng E_pair E_mol Volume 
+    1000    290.11974    54.754001    3314.0966      6917.47    10231.567   -4872.3264     8186.423     268531.8 
+    1100    289.78217    480.37221    3342.8765    6909.4211    10252.298   -4900.7266    8243.6032     268531.8 
+    1200    293.25523    188.46596    3322.6257    6992.2308    10314.857   -4771.3485    8093.9742     268531.8 
+    1300    291.59734    146.50303    3465.2113     6952.701    10417.912   -4782.9861    8248.1974     268531.8 
+    1400    292.71873   -40.372074     3491.747    6979.4389    10471.186   -4790.7124    8282.4594     268531.8 
+    1500    290.60378    120.25863    3539.5538    6929.0112    10468.565   -4849.9813    8389.5351     268531.8 
+    1600    293.21218   -143.75501    3452.9516    6991.2046    10444.156   -4885.0192    8337.9708     268531.8 
+    1700    291.02865   -207.34728    3465.4131    6939.1416    10404.555    -4887.363    8352.7761     268531.8 
+    1800    286.00091   -91.017961    3530.3422    6819.2625    10349.605   -4807.6624    8338.0046     268531.8 
+    1900     286.3006     -145.399    3485.1695    6826.4082    10311.578    -4848.263    8333.4325     268531.8 
+    2000    288.43931   -469.99712    3409.0906    6877.4025    10286.493   -4905.9002    8314.9907     268531.8 
+Loop time of 6.78592 on 1 procs for 1000 steps with 8000 atoms
+
+Performance: 12.732 ns/day, 1.885 hours/ns, 147.364 timesteps/s
+99.4% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 5.4637     | 5.4637     | 5.4637     |   0.0 | 80.52
+Bond    | 0.68994    | 0.68994    | 0.68994    |   0.0 | 10.17
+Neigh   | 0.45166    | 0.45166    | 0.45166    |   0.0 |  6.66
+Comm    | 0.070376   | 0.070376   | 0.070376   |   0.0 |  1.04
+Output  | 0.000405   | 0.000405   | 0.000405   |   0.0 |  0.01
+Modify  | 0.084545   | 0.084545   | 0.084545   |   0.0 |  1.25
+Other   |            | 0.02527    |            |       |  0.37
+
+Nlocal:        8000.00 ave        8000 max        8000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:        18820.0 ave       18820 max       18820 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:        434269.0 ave      434269 max      434269 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 434269
+Ave neighs/atom = 54.283625
+Ave special neighs/atom = 5.2500000
+Neighbor list builds = 14
+Dangerous builds = 0
+
+# Run reference system with lj/smooth
+
+clear
+  using 1 OpenMP thread(s) per MPI task
+read_restart	restart.relres.real
+Reading restart file ...
+  restart file = 10 Feb 2021, LAMMPS = 10 Feb 2021
+  restoring atom style molecular from restart
+  orthogonal box = (3.7421629 3.7421629 3.7421629) to (68.257837 68.257837 68.257837)
+  1 by 1 by 1 MPI processor grid
+  restoring pair style lj/relres from restart
+  restoring bond style harmonic from restart
+  restoring angle style harmonic from restart
+  restoring dihedral style fourier from restart
+  8000 atoms
+  7000 bonds
+  9000 angles
+  5000 dihedrals
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0.5     
+  special bond factors coul:  0        0        0.5     
+     4 = max # of 1-2 neighbors
+     4 = max # of 1-3 neighbors
+     5 = max # of 1-4 neighbors
+     7 = max # of special neighbors
+  special bonds CPU = 0.002 seconds
+  read_restart CPU = 0.004 seconds
+
+pair_style      lj/smooth 12.0 14.0
+
+pair_coeff      6    6  0.175  3.905
+pair_coeff      4    4  0.118  3.905
+pair_coeff      2    2  0.118  3.905
+pair_coeff      5    5  0.145  3.960
+pair_coeff      3    3  0.118  3.905
+pair_coeff      1    1  0.05   3.8
+pair_modify     shift yes
+neighbor        2.0 bin
+neigh_modify    every 2 delay 4 check yes
+
+timestep 1.0
+thermo 100
+thermo_style custom step temp press pe ke etotal epair emol vol
+fix 2 all nvt temp 290 290 2.0e+02
+Resetting global fix info from restart file:
+  fix style: nvt, fix ID: 2
+
+run 1000
+All restart file global fix info was re-assigned
+Neighbor list info ...
+  update every 2 steps, delay 4 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 16
+  ghost atom cutoff = 16
+  binsize = 8, bins = 9 9 9
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/smooth, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 26.62 | 26.62 | 26.62 Mbytes
+Step Temp Press PotEng KinEng TotEng E_pair E_mol Volume 
+    1000    290.11974   -80.648214    3258.0256      6917.47    10175.496   -4928.3973     8186.423     268531.8 
+    1100    289.70919    358.20314     3288.412    6907.6811    10196.093   -4959.5166    8247.9285     268531.8 
+    1200    292.84488    96.692992    3277.1296    6982.4468    10259.576   -4818.7374     8095.867     268531.8 
+    1300    291.07262    65.629153    3425.4662    6940.1899    10365.656   -4828.0862    8253.5524     268531.8 
+    1400    292.39722   -113.07286    3448.8088     6971.773    10420.582   -4841.3586    8290.1674     268531.8 
+    1500    289.80998    90.176596    3510.6526    6910.0843    10420.737   -4884.6145    8395.2671     268531.8 
+    1600    292.48452   -180.26543    3426.6967    6973.8544    10400.551     -4903.46    8330.1567     268531.8 
+    1700    291.32152   -220.54923     3421.802    6946.1246    10367.927    -4946.101    8367.9031     268531.8 
+    1800    286.77292   -101.26406    3475.3166    6837.6701    10312.987    -4830.565    8305.8816     268531.8 
+    1900     286.6849   -161.65289    3428.0457    6835.5713    10263.617   -4909.5924    8337.6381     268531.8 
+    2000     287.3785   -477.01298    3367.9719    6852.1091    10220.081   -4962.7001    8330.6719     268531.8 
+Loop time of 25.7415 on 1 procs for 1000 steps with 8000 atoms
+
+Performance: 3.356 ns/day, 7.150 hours/ns, 38.848 timesteps/s
+99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 24.253     | 24.253     | 24.253     |   0.0 | 94.22
+Bond    | 0.72224    | 0.72224    | 0.72224    |   0.0 |  2.81
+Neigh   | 0.57723    | 0.57723    | 0.57723    |   0.0 |  2.24
+Comm    | 0.076624   | 0.076624   | 0.076624   |   0.0 |  0.30
+Output  | 0.00035693 | 0.00035693 | 0.00035693 |   0.0 |  0.00
+Modify  | 0.087599   | 0.087599   | 0.087599   |   0.0 |  0.34
+Other   |            | 0.02479    |            |       |  0.10
+
+Nlocal:        8000.00 ave        8000 max        8000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:        18804.0 ave       18804 max       18804 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:    2.02600e+06 ave   2.026e+06 max   2.026e+06 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 2026005
+Ave neighs/atom = 253.25063
+Ave special neighs/atom = 5.2500000
+Neighbor list builds = 13
+Dangerous builds = 0
+
+Total wall time: 0:00:46
diff --git a/examples/relres/log.05Mar21.22DMH.real.g++.4 b/examples/relres/log.05Mar21.22DMH.real.g++.4
new file mode 100644
index 0000000000..0a906cec4f
--- /dev/null
+++ b/examples/relres/log.05Mar21.22DMH.real.g++.4
@@ -0,0 +1,456 @@
+LAMMPS (10 Feb 2021)
+  using 1 OpenMP thread(s) per MPI task
+# Example: use of lj/relres for simulation of 2,2-dimethylhexane: C3H7-C5H11
+# with various Rso setting as well as run of reference system for time comparison (real units)
+# The first run writes restart file that is used by all subsequent runs.
+
+# Run relres with Rso=6.25
+
+units           real
+atom_style      molecular
+boundary        p p p
+dielectric      1
+special_bonds   lj/coul 0.0 0.0 0.5
+bond_style      harmonic
+angle_style     harmonic
+dihedral_style  fourier
+
+pair_style      lj/relres 5.75 6.25 12.0 14.0
+read_data       Data.22DMH.in.real
+Reading data file ...
+  orthogonal box = (3.7421629 3.7421629 3.7421629) to (68.257837 68.257837 68.257837)
+  2 by 1 by 2 MPI processor grid
+  reading atoms ...
+  8000 atoms
+  reading velocities ...
+  8000 velocities
+  scanning bonds ...
+  4 = max bonds/atom
+  scanning angles ...
+  6 = max angles/atom
+  scanning dihedrals ...
+  3 = max dihedrals/atom
+  reading bonds ...
+  7000 bonds
+  reading angles ...
+  9000 angles
+  reading dihedrals ...
+  5000 dihedrals
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0.5     
+  special bond factors coul:  0        0        0.5     
+     4 = max # of 1-2 neighbors
+     4 = max # of 1-3 neighbors
+     5 = max # of 1-4 neighbors
+     7 = max # of special neighbors
+  special bonds CPU = 0.001 seconds
+  read_data CPU = 0.035 seconds
+
+pair_coeff      6    6  0.175  3.905  0.0     0.0
+pair_coeff      4    4  0.118  3.905  0.0     0.0
+pair_coeff      2    2  0.118  3.905  1.2218  3.905
+pair_coeff      5    5  0.145  3.960  0.0     0.0
+pair_coeff      3    3  0.118  3.905  0.0     0.0
+pair_coeff      1    1  0.05   3.8    2.9128  3.9309
+pair_modify     shift yes
+neighbor        2.0 bin
+neigh_modify    every 2 delay 4 check yes
+
+timestep 1.0
+thermo 100
+thermo_style custom step temp press pe ke etotal epair emol vol
+fix 2 all nvt temp 290 290 2.0e+02
+
+run 1000
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- Pair style lj/relres: doi:10.1021/acs.jctc.0c01003
+
+@Article{Chaimovich1,
+ author = {A. Chaimovich, C. Peter, K. Kremer},
+ title = {Relative resolution: A hybrid formalism for fluid mixtures},
+ journal = {J.~Chem.~Phys.},
+ year =    2015,
+ volume =  143,
+ pages =   {243107}
+@Article{Chaimovich2,
+ author = {M. Chaimovich, A. Chaimovich},
+ title = {Relative Resolution: A Computationally Efficient Implementation in LAMMPS},
+ journal = {J.~Chem.~Theory~Comput.},
+ year =    2021,
+ volume =  17,
+ pages =   {1045--1059}
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Neighbor list info ...
+  update every 2 steps, delay 4 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 16
+  ghost atom cutoff = 16
+  binsize = 8, bins = 9 9 9
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/relres, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 9.953 | 9.953 | 9.953 Mbytes
+Step Temp Press PotEng KinEng TotEng E_pair E_mol Volume 
+       0    286.85653   -328.51562    3703.8924    6839.6636    10543.556   -4875.3137    8579.2062     268531.8 
+     100      293.231    -55.62132    3520.4874    6991.6533    10512.141   -4797.2633    8317.7507     268531.8 
+     200    292.73476    332.40528    3456.3029    6979.8212    10436.124   -4914.7261    8371.0291     268531.8 
+     300    292.56511    221.98408    3380.7472    6975.7762    10356.523   -4936.5552    8317.3024     268531.8 
+     400    288.42948    117.72433     3428.113    6877.1681    10305.281   -4887.6852    8315.7982     268531.8 
+     500    289.20503   -238.73381     3373.758    6895.6601    10269.418   -4947.3214    8321.0795     268531.8 
+     600    292.02137    74.370782    3263.4324    6962.8115    10226.244   -4948.3906     8211.823     268531.8 
+     700    290.20603    475.24398    3260.0754    6919.5273    10179.603   -4931.4093    8191.4846     268531.8 
+     800    293.12504    175.54324    3156.6048    6989.1268    10145.732   -5006.7161    8163.3209     268531.8 
+     900    287.78433    63.785361    3251.5393    6861.7855    10113.325    -5029.094    8280.6333     268531.8 
+    1000    290.11974   -101.34839    3183.4817      6917.47    10100.952   -5002.9413     8186.423     268531.8 
+Loop time of 2.12445 on 4 procs for 1000 steps with 8000 atoms
+
+Performance: 40.669 ns/day, 0.590 hours/ns, 470.709 timesteps/s
+91.7% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.2517     | 1.3228     | 1.4636     |   7.2 | 62.27
+Bond    | 0.18406    | 0.19356    | 0.20925    |   2.1 |  9.11
+Neigh   | 0.12468    | 0.125      | 0.12534    |   0.1 |  5.88
+Comm    | 0.25384    | 0.40233    | 0.4919     |  14.1 | 18.94
+Output  | 0.00034203 | 0.00061893 | 0.00088527 |   0.0 |  0.03
+Modify  | 0.052326   | 0.059507   | 0.066224   |   2.6 |  2.80
+Other   |            | 0.02066    |            |       |  0.97
+
+Nlocal:        2000.00 ave        2031 max        1964 min
+Histogram: 1 0 0 0 1 0 0 1 0 1
+Nghost:        9898.50 ave        9926 max        9869 min
+Histogram: 1 0 0 0 1 0 1 0 0 1
+Neighs:        92980.0 ave       94819 max       90517 min
+Histogram: 1 0 0 1 0 0 0 0 0 2
+
+Total # of neighbors = 371920
+Ave neighs/atom = 46.490000
+Ave special neighs/atom = 5.2500000
+Neighbor list builds = 13
+Dangerous builds = 0
+
+write_restart	restart.relres.real
+System init for write_restart ...
+
+# Run relres with Rso=7.25
+
+clear
+  using 1 OpenMP thread(s) per MPI task
+read_restart	restart.relres.real
+Reading restart file ...
+  restart file = 10 Feb 2021, LAMMPS = 10 Feb 2021
+  restoring atom style molecular from restart
+  orthogonal box = (3.7421629 3.7421629 3.7421629) to (68.257837 68.257837 68.257837)
+  2 by 1 by 2 MPI processor grid
+  restoring pair style lj/relres from restart
+  restoring bond style harmonic from restart
+  restoring angle style harmonic from restart
+  restoring dihedral style fourier from restart
+  8000 atoms
+  7000 bonds
+  9000 angles
+  5000 dihedrals
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0.5     
+  special bond factors coul:  0        0        0.5     
+     4 = max # of 1-2 neighbors
+     4 = max # of 1-3 neighbors
+     5 = max # of 1-4 neighbors
+     7 = max # of special neighbors
+  special bonds CPU = 0.002 seconds
+  read_restart CPU = 0.005 seconds
+
+pair_style      lj/relres 6.75 7.25 12.0 14.0
+
+pair_coeff      6    6  0.175  3.905  0.0     0.0
+pair_coeff      4    4  0.118  3.905  0.0     0.0
+pair_coeff      2    2  0.118  3.905  1.2218  3.905
+pair_coeff      5    5  0.145  3.960  0.0     0.0
+pair_coeff      3    3  0.118  3.905  0.0     0.0
+pair_coeff      1    1  0.05   3.8    2.9128  3.9309
+pair_modify     shift yes
+neighbor        2.0 bin
+neigh_modify    every 2 delay 4 check yes
+
+timestep 1.0
+thermo 100
+thermo_style custom step temp press pe ke etotal epair emol vol
+fix 2 all nvt temp 290 290 2.0e+02
+Resetting global fix info from restart file:
+  fix style: nvt, fix ID: 2
+
+run 1000
+All restart file global fix info was re-assigned
+Neighbor list info ...
+  update every 2 steps, delay 4 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 16
+  ghost atom cutoff = 16
+  binsize = 8, bins = 9 9 9
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/relres, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 10.34 | 10.34 | 10.34 Mbytes
+Step Temp Press PotEng KinEng TotEng E_pair E_mol Volume 
+    1000    290.11974     21.86402    3334.7257      6917.47    10252.196   -4851.6973     8186.423     268531.8 
+    1100    289.71937    460.00291    3365.0978    6907.9236    10273.021   -4881.5513    8246.6491     268531.8 
+    1200     293.0828    194.76483    3348.6267    6988.1197    10336.746   -4743.4894    8092.1162     268531.8 
+    1300    291.27785    153.93026    3496.2858    6945.0834    10441.369   -4753.3325    8249.6183     268531.8 
+    1400    292.69435   -51.690836    3516.6743    6978.8575    10495.532   -4774.0701    8290.7445     268531.8 
+    1500     290.0279    149.43706    3578.8283    6915.2801    10494.108   -4815.5857     8394.414     268531.8 
+    1600    292.89473   -109.05125    3487.6652    6983.6354    10471.301   -4839.1407    8326.8059     268531.8 
+    1700    290.99802   -146.06465      3496.48    6938.4111    10434.891   -4868.0031    8364.4831     268531.8 
+    1800    286.48455   -45.580207    3550.2611    6830.7943    10381.055   -4766.3336    8316.5947     268531.8 
+    1900     287.0735   -157.60878    3488.4248    6844.8368    10333.262   -4853.6992     8342.124     268531.8 
+    2000    287.38046   -429.32757    3435.8336    6852.1558    10287.989   -4878.4345    8314.2681     268531.8 
+Loop time of 2.6513 on 4 procs for 1000 steps with 8000 atoms
+
+Performance: 32.588 ns/day, 0.736 hours/ns, 377.174 timesteps/s
+89.9% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.5783     | 1.6371     | 1.7079     |   3.7 | 61.75
+Bond    | 0.18196    | 0.19132    | 0.20276    |   1.7 |  7.22
+Neigh   | 0.14093    | 0.14128    | 0.14156    |   0.1 |  5.33
+Comm    | 0.50333    | 0.5809     | 0.64199    |   6.6 | 21.91
+Output  | 0.00023452 | 0.00040924 | 0.00063279 |   0.0 |  0.02
+Modify  | 0.066524   | 0.076747   | 0.084331   |   2.5 |  2.89
+Other   |            | 0.02354    |            |       |  0.89
+
+Nlocal:        2000.00 ave        2009 max        1981 min
+Histogram: 1 0 0 0 0 0 0 1 0 2
+Nghost:        9892.50 ave        9923 max        9868 min
+Histogram: 2 0 0 0 0 0 0 1 0 1
+Neighs:        118889.0 ave      120387 max      117552 min
+Histogram: 1 0 0 1 0 1 0 0 0 1
+
+Total # of neighbors = 475557
+Ave neighs/atom = 59.444625
+Ave special neighs/atom = 5.2500000
+Neighbor list builds = 14
+Dangerous builds = 0
+
+# Run relres with mixed Rso: 6.25 for C3H7 group and 7.25 for C5H11 group
+
+clear
+  using 1 OpenMP thread(s) per MPI task
+read_restart	restart.relres.real
+Reading restart file ...
+  restart file = 10 Feb 2021, LAMMPS = 10 Feb 2021
+  restoring atom style molecular from restart
+  orthogonal box = (3.7421629 3.7421629 3.7421629) to (68.257837 68.257837 68.257837)
+  2 by 1 by 2 MPI processor grid
+  restoring pair style lj/relres from restart
+  restoring bond style harmonic from restart
+  restoring angle style harmonic from restart
+  restoring dihedral style fourier from restart
+  8000 atoms
+  7000 bonds
+  9000 angles
+  5000 dihedrals
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0.5     
+  special bond factors coul:  0        0        0.5     
+     4 = max # of 1-2 neighbors
+     4 = max # of 1-3 neighbors
+     5 = max # of 1-4 neighbors
+     7 = max # of special neighbors
+  special bonds CPU = 0.001 seconds
+  read_restart CPU = 0.004 seconds
+
+pair_style      lj/relres 6.75 7.25 12.0 14.0
+
+pair_coeff      6    6  0.175  3.905  0.0     0.0    5.75 6.25 12.0 14.0
+pair_coeff      4    4  0.118  3.905  0.0     0.0    5.75 6.25 12.0 14.0
+pair_coeff      2    2  0.118  3.905  1.2218  3.905  5.75 6.25 12.0 14.0
+pair_coeff      5    5  0.145  3.960  0.0     0.0
+pair_coeff      3    3  0.118  3.905  0.0     0.0
+pair_coeff      1    1  0.05   3.8    2.9128  3.9309
+pair_modify     shift yes
+neighbor        2.0 bin
+neigh_modify    every 2 delay 4 check yes
+
+timestep 1.0
+thermo 100
+thermo_style custom step temp press pe ke etotal epair emol vol
+fix 2 all nvt temp 290 290 2.0e+02
+Resetting global fix info from restart file:
+  fix style: nvt, fix ID: 2
+
+run 1000
+All restart file global fix info was re-assigned
+Neighbor list info ...
+  update every 2 steps, delay 4 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 16
+  ghost atom cutoff = 16
+  binsize = 8, bins = 9 9 9
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/relres, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 10.34 | 10.34 | 10.34 Mbytes
+Step Temp Press PotEng KinEng TotEng E_pair E_mol Volume 
+    1000    290.11974    54.754001    3314.0966      6917.47    10231.567   -4872.3264     8186.423     268531.8 
+    1100    289.78217    480.37221    3342.8765    6909.4211    10252.298   -4900.7266    8243.6032     268531.8 
+    1200    293.25523    188.46596    3322.6257    6992.2308    10314.857   -4771.3485    8093.9742     268531.8 
+    1300    291.59734    146.50303    3465.2113     6952.701    10417.912   -4782.9861    8248.1974     268531.8 
+    1400    292.71873   -40.372074     3491.747    6979.4389    10471.186   -4790.7124    8282.4594     268531.8 
+    1500    290.60378    120.25863    3539.5538    6929.0112    10468.565   -4849.9813    8389.5351     268531.8 
+    1600    293.21218   -143.75501    3452.9516    6991.2046    10444.156   -4885.0192    8337.9708     268531.8 
+    1700    291.02865   -207.34728    3465.4131    6939.1416    10404.555    -4887.363    8352.7761     268531.8 
+    1800    286.00091   -91.017961    3530.3422    6819.2625    10349.605   -4807.6624    8338.0046     268531.8 
+    1900     286.3006     -145.399    3485.1695    6826.4082    10311.578    -4848.263    8333.4325     268531.8 
+    2000    288.43931   -469.99712    3409.0906    6877.4025    10286.493   -4905.9002    8314.9907     268531.8 
+Loop time of 2.32221 on 4 procs for 1000 steps with 8000 atoms
+
+Performance: 37.206 ns/day, 0.645 hours/ns, 430.624 timesteps/s
+90.9% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.4451     | 1.5022     | 1.555      |   3.7 | 64.69
+Bond    | 0.18307    | 0.19206    | 0.20526    |   2.0 |  8.27
+Neigh   | 0.12827    | 0.12956    | 0.13074    |   0.3 |  5.58
+Comm    | 0.36752    | 0.42006    | 0.48825    |   8.1 | 18.09
+Output  | 0.00022658 | 0.00025297 | 0.0003292  |   0.0 |  0.01
+Modify  | 0.05223    | 0.057658   | 0.063373   |   2.1 |  2.48
+Other   |            | 0.02044    |            |       |  0.88
+
+Nlocal:        2000.00 ave        2016 max        1981 min
+Histogram: 1 0 0 0 0 1 1 0 0 1
+Nghost:        9878.25 ave        9891 max        9868 min
+Histogram: 1 0 1 0 0 1 0 0 0 1
+Neighs:        108567.0 ave      110532 max      107467 min
+Histogram: 1 1 1 0 0 0 0 0 0 1
+
+Total # of neighbors = 434269
+Ave neighs/atom = 54.283625
+Ave special neighs/atom = 5.2500000
+Neighbor list builds = 14
+Dangerous builds = 0
+
+# Run reference system with lj/smooth
+
+clear
+  using 1 OpenMP thread(s) per MPI task
+read_restart	restart.relres.real
+Reading restart file ...
+  restart file = 10 Feb 2021, LAMMPS = 10 Feb 2021
+  restoring atom style molecular from restart
+  orthogonal box = (3.7421629 3.7421629 3.7421629) to (68.257837 68.257837 68.257837)
+  2 by 1 by 2 MPI processor grid
+  restoring pair style lj/relres from restart
+  restoring bond style harmonic from restart
+  restoring angle style harmonic from restart
+  restoring dihedral style fourier from restart
+  8000 atoms
+  7000 bonds
+  9000 angles
+  5000 dihedrals
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0.5     
+  special bond factors coul:  0        0        0.5     
+     4 = max # of 1-2 neighbors
+     4 = max # of 1-3 neighbors
+     5 = max # of 1-4 neighbors
+     7 = max # of special neighbors
+  special bonds CPU = 0.004 seconds
+  read_restart CPU = 0.007 seconds
+
+pair_style      lj/smooth 12.0 14.0
+
+pair_coeff      6    6  0.175  3.905
+pair_coeff      4    4  0.118  3.905
+pair_coeff      2    2  0.118  3.905
+pair_coeff      5    5  0.145  3.960
+pair_coeff      3    3  0.118  3.905
+pair_coeff      1    1  0.05   3.8
+pair_modify     shift yes
+neighbor        2.0 bin
+neigh_modify    every 2 delay 4 check yes
+
+timestep 1.0
+thermo 100
+thermo_style custom step temp press pe ke etotal epair emol vol
+fix 2 all nvt temp 290 290 2.0e+02
+Resetting global fix info from restart file:
+  fix style: nvt, fix ID: 2
+
+run 1000
+All restart file global fix info was re-assigned
+Neighbor list info ...
+  update every 2 steps, delay 4 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 16
+  ghost atom cutoff = 16
+  binsize = 8, bins = 9 9 9
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/smooth, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 11.86 | 11.86 | 11.86 Mbytes
+Step Temp Press PotEng KinEng TotEng E_pair E_mol Volume 
+    1000    290.11974   -80.648214    3258.0256      6917.47    10175.496   -4928.3973     8186.423     268531.8 
+    1100    289.70919    358.20314     3288.412    6907.6811    10196.093   -4959.5166    8247.9285     268531.8 
+    1200    292.84488    96.692992    3277.1296    6982.4468    10259.576   -4818.7374     8095.867     268531.8 
+    1300    291.07262    65.629153    3425.4662    6940.1899    10365.656   -4828.0862    8253.5524     268531.8 
+    1400    292.39722   -113.07286    3448.8088     6971.773    10420.582   -4841.3586    8290.1674     268531.8 
+    1500    289.80998    90.176596    3510.6526    6910.0843    10420.737   -4884.6145    8395.2671     268531.8 
+    1600    292.48452   -180.26543    3426.6967    6973.8544    10400.551     -4903.46    8330.1567     268531.8 
+    1700    291.32152   -220.54923     3421.802    6946.1246    10367.927    -4946.101    8367.9031     268531.8 
+    1800    286.77292   -101.26406    3475.3166    6837.6701    10312.987    -4830.565    8305.8816     268531.8 
+    1900     286.6849   -161.65289    3428.0457    6835.5713    10263.617   -4909.5924    8337.6381     268531.8 
+    2000     287.3785   -477.01298    3367.9719    6852.1091    10220.081   -4962.7001    8330.6719     268531.8 
+Loop time of 7.44371 on 4 procs for 1000 steps with 8000 atoms
+
+Performance: 11.607 ns/day, 2.068 hours/ns, 134.342 timesteps/s
+92.7% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 6.0092     | 6.1923     | 6.5395     |   8.2 | 83.19
+Bond    | 0.18292    | 0.18861    | 0.19918    |   1.5 |  2.53
+Neigh   | 0.16826    | 0.16868    | 0.1691     |   0.1 |  2.27
+Comm    | 0.47602    | 0.82734    | 1.0097     |  22.7 | 11.11
+Output  | 0.00023062 | 0.00025561 | 0.00032727 |   0.0 |  0.00
+Modify  | 0.040804   | 0.047642   | 0.054462   |   3.1 |  0.64
+Other   |            | 0.01893    |            |       |  0.25
+
+Nlocal:        2000.00 ave        2015 max        1972 min
+Histogram: 1 0 0 0 0 0 0 1 1 1
+Nghost:        9870.50 ave        9899 max        9855 min
+Histogram: 1 1 1 0 0 0 0 0 0 1
+Neighs:        506501.0 ave      514030 max      499023 min
+Histogram: 1 0 0 0 1 1 0 0 0 1
+
+Total # of neighbors = 2026005
+Ave neighs/atom = 253.25063
+Ave special neighs/atom = 5.2500000
+Neighbor list builds = 13
+Dangerous builds = 0
+
+Total wall time: 0:00:14
diff --git a/examples/relres/log.05Mar21.22DMH.relres.g++.1 b/examples/relres/log.05Mar21.22DMH.relres.g++.1
new file mode 100644
index 0000000000..0b3eac595f
--- /dev/null
+++ b/examples/relres/log.05Mar21.22DMH.relres.g++.1
@@ -0,0 +1,142 @@
+LAMMPS (10 Feb 2021)
+  using 1 OpenMP thread(s) per MPI task
+# Example: use of lj/relres for simulation of 2,2-dimethylhexane: C3H7-C5H11
+# with with mixed Rso: 0.625e-9 for C3H7 group and 0.725e-9 for C5H11 group (si units)
+
+units           si
+atom_style      molecular
+boundary        p p p
+dielectric      1
+special_bonds   lj/coul 0.0 0.0 0.5
+
+pair_style      lj/relres 0.675e-9 .725e-9 1.2e-9 1.4e-9
+bond_style      harmonic
+angle_style     harmonic
+dihedral_style  fourier
+read_data       Data.22DMH.in.relres
+Reading data file ...
+  orthogonal box = (3.7421629e-10 3.7421629e-10 3.7421629e-10) to (6.8257837e-09 6.8257837e-09 6.8257837e-09)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  8000 atoms
+  reading velocities ...
+  8000 velocities
+  scanning bonds ...
+  4 = max bonds/atom
+  scanning angles ...
+  6 = max angles/atom
+  scanning dihedrals ...
+  3 = max dihedrals/atom
+  reading bonds ...
+  7000 bonds
+  reading angles ...
+  9000 angles
+  reading dihedrals ...
+  5000 dihedrals
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0.5     
+  special bond factors coul:  0        0        0.5     
+     4 = max # of 1-2 neighbors
+     4 = max # of 1-3 neighbors
+     5 = max # of 1-4 neighbors
+     7 = max # of special neighbors
+  special bonds CPU = 0.003 seconds
+  read_data CPU = 0.035 seconds
+pair_coeff      6    6  1.21585e-21  0.3905e-9  0.0           0.0         0.575e-9 0.625e-9 1.2e-9 1.4e-9
+pair_coeff      4    4  0.819828e-21 0.3905e-9  0.0           0.0          0.575e-9 0.625e-9 1.2e-9 1.4e-9
+pair_coeff      2    2  0.819828e-21 0.3905e-9  8.48872E-21   0.3905E-9   0.575e-9 0.625e-9 1.2e-9 1.4e-9
+pair_coeff      5    5  1.00742E-21  0.396E-9   0.0           0.0
+pair_coeff      3    3  0.819828e-21 0.3905e-9  0.0           0.0
+pair_coeff      1    1  0.347385E-21 0.38E-9    20.2372E-21   0.39309E-9
+pair_modify     shift yes
+neighbor        2.0e-10 bin
+neigh_modify    every 2 delay 4 check yes
+
+timestep 1.0e-15
+thermo 100
+thermo_style custom step temp press pe ke etotal epair emol vol
+fix 2 all nvt temp 290 290 2.0e-13
+
+run 1000
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- Pair style lj/relres: doi:10.1021/acs.jctc.0c01003
+
+@Article{Chaimovich1,
+ author = {A. Chaimovich, C. Peter, K. Kremer},
+ title = {Relative resolution: A hybrid formalism for fluid mixtures},
+ journal = {J.~Chem.~Phys.},
+ year =    2015,
+ volume =  143,
+ pages =   {243107}
+@Article{Chaimovich2,
+ author = {M. Chaimovich, A. Chaimovich},
+ title = {Relative Resolution: A Computationally Efficient Implementation in LAMMPS},
+ journal = {J.~Chem.~Theory~Comput.},
+ year =    2021,
+ volume =  17,
+ pages =   {1045--1059}
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Neighbor list info ...
+  update every 2 steps, delay 4 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 1.6e-09
+  ghost atom cutoff = 1.6e-09
+  binsize = 8e-10, bins = 9 9 9
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/relres, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 20.39 | 20.39 | 20.39 Mbytes
+Step Temp Press PotEng KinEng TotEng E_pair E_mol Volume 
+       0    286.85659    -21390710 2.6345656e-17 4.7519899e-17 7.3865555e-17 -3.3260066e-17 5.9605722e-17 2.685318e-25 
+     100    292.25165     10716172 2.5245584e-17 4.841363e-17 7.3659214e-17 -3.2561964e-17 5.7807548e-17 2.685318e-25 
+     200     291.6011     48774461 2.4897987e-17 4.8305863e-17 7.320385e-17 -3.3268705e-17 5.8166692e-17 2.685318e-25 
+     300    291.50656     37655969 2.4389062e-17 4.8290201e-17 7.2679262e-17 -3.3428236e-17 5.7817297e-17 2.685318e-25 
+     400    287.23427     25920755 2.4747225e-17 4.7582464e-17 7.2329689e-17 -3.3065908e-17 5.7813133e-17 2.685318e-25 
+     500    288.56911     -9297451 2.4379025e-17 4.7803591e-17 7.2182615e-17 -3.3515426e-17 5.7894451e-17 2.685318e-25 
+     600    291.82949     20083719 2.3686904e-17 4.8343696e-17 7.2030599e-17 -3.3468666e-17 5.7155569e-17 2.685318e-25 
+     700    290.64445     60535932 2.3704156e-17 4.8147386e-17 7.1851542e-17 -3.3299994e-17 5.700415e-17 2.685318e-25 
+     800    293.01243     38119194 2.3163674e-17 4.8539659e-17 7.1703333e-17 -3.3641284e-17 5.6804958e-17 2.685318e-25 
+     900     289.1191     32514067 2.3608264e-17 4.7894701e-17 7.1502965e-17 -3.3787865e-17 5.7396129e-17 2.685318e-25 
+    1000    292.45834   -714652.68 2.2885394e-17 4.8447871e-17 7.1333265e-17 -3.3864138e-17 5.6749532e-17 2.685318e-25 
+Loop time of 6.82188 on 1 procs for 1000 steps with 8000 atoms
+
+99.4% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 5.5321     | 5.5321     | 5.5321     |   0.0 | 81.09
+Bond    | 0.69427    | 0.69427    | 0.69427    |   0.0 | 10.18
+Neigh   | 0.4138     | 0.4138     | 0.4138     |   0.0 |  6.07
+Comm    | 0.070615   | 0.070615   | 0.070615   |   0.0 |  1.04
+Output  | 0.00037602 | 0.00037602 | 0.00037602 |   0.0 |  0.01
+Modify  | 0.084796   | 0.084796   | 0.084796   |   0.0 |  1.24
+Other   |            | 0.02591    |            |       |  0.38
+
+Nlocal:        8000.00 ave        8000 max        8000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:        18912.0 ave       18912 max       18912 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:        434283.0 ave      434283 max      434283 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 434283
+Ave neighs/atom = 54.285375
+Ave special neighs/atom = 5.2500000
+Neighbor list builds = 13
+Dangerous builds = 0
+#write_data Data.22DMH.out.relres pair ij
+#pair_write 1 1 1201 r 0.2e-9 1.4e-9  potential.relres LJ11
+#pair_write 2 2 1201 r 0.2e-9 1.4e-9  potential.relres LJ22
+#pair_write 1 2 1201 r 0.2e-9 1.4e-9  potential.relres LJ12
+Total wall time: 0:00:06
diff --git a/examples/relres/log.05Mar21.22DMH.relres.g++.4 b/examples/relres/log.05Mar21.22DMH.relres.g++.4
new file mode 100644
index 0000000000..146bcd3788
--- /dev/null
+++ b/examples/relres/log.05Mar21.22DMH.relres.g++.4
@@ -0,0 +1,142 @@
+LAMMPS (10 Feb 2021)
+  using 1 OpenMP thread(s) per MPI task
+# Example: use of lj/relres for simulation of 2,2-dimethylhexane: C3H7-C5H11
+# with with mixed Rso: 0.625e-9 for C3H7 group and 0.725e-9 for C5H11 group (si units)
+
+units           si
+atom_style      molecular
+boundary        p p p
+dielectric      1
+special_bonds   lj/coul 0.0 0.0 0.5
+
+pair_style      lj/relres 0.675e-9 .725e-9 1.2e-9 1.4e-9
+bond_style      harmonic
+angle_style     harmonic
+dihedral_style  fourier
+read_data       Data.22DMH.in.relres
+Reading data file ...
+  orthogonal box = (3.7421629e-10 3.7421629e-10 3.7421629e-10) to (6.8257837e-09 6.8257837e-09 6.8257837e-09)
+  1 by 2 by 2 MPI processor grid
+  reading atoms ...
+  8000 atoms
+  reading velocities ...
+  8000 velocities
+  scanning bonds ...
+  4 = max bonds/atom
+  scanning angles ...
+  6 = max angles/atom
+  scanning dihedrals ...
+  3 = max dihedrals/atom
+  reading bonds ...
+  7000 bonds
+  reading angles ...
+  9000 angles
+  reading dihedrals ...
+  5000 dihedrals
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0.5     
+  special bond factors coul:  0        0        0.5     
+     4 = max # of 1-2 neighbors
+     4 = max # of 1-3 neighbors
+     5 = max # of 1-4 neighbors
+     7 = max # of special neighbors
+  special bonds CPU = 0.001 seconds
+  read_data CPU = 0.037 seconds
+pair_coeff      6    6  1.21585e-21  0.3905e-9  0.0           0.0         0.575e-9 0.625e-9 1.2e-9 1.4e-9
+pair_coeff      4    4  0.819828e-21 0.3905e-9  0.0           0.0          0.575e-9 0.625e-9 1.2e-9 1.4e-9
+pair_coeff      2    2  0.819828e-21 0.3905e-9  8.48872E-21   0.3905E-9   0.575e-9 0.625e-9 1.2e-9 1.4e-9
+pair_coeff      5    5  1.00742E-21  0.396E-9   0.0           0.0
+pair_coeff      3    3  0.819828e-21 0.3905e-9  0.0           0.0
+pair_coeff      1    1  0.347385E-21 0.38E-9    20.2372E-21   0.39309E-9
+pair_modify     shift yes
+neighbor        2.0e-10 bin
+neigh_modify    every 2 delay 4 check yes
+
+timestep 1.0e-15
+thermo 100
+thermo_style custom step temp press pe ke etotal epair emol vol
+fix 2 all nvt temp 290 290 2.0e-13
+
+run 1000
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- Pair style lj/relres: doi:10.1021/acs.jctc.0c01003
+
+@Article{Chaimovich1,
+ author = {A. Chaimovich, C. Peter, K. Kremer},
+ title = {Relative resolution: A hybrid formalism for fluid mixtures},
+ journal = {J.~Chem.~Phys.},
+ year =    2015,
+ volume =  143,
+ pages =   {243107}
+@Article{Chaimovich2,
+ author = {M. Chaimovich, A. Chaimovich},
+ title = {Relative Resolution: A Computationally Efficient Implementation in LAMMPS},
+ journal = {J.~Chem.~Theory~Comput.},
+ year =    2021,
+ volume =  17,
+ pages =   {1045--1059}
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Neighbor list info ...
+  update every 2 steps, delay 4 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 1.6e-09
+  ghost atom cutoff = 1.6e-09
+  binsize = 8e-10, bins = 9 9 9
+  1 neighbor lists, perpetual/occasional/extra = 1 0 0
+  (1) pair lj/relres, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.34 Mbytes
+Step Temp Press PotEng KinEng TotEng E_pair E_mol Volume 
+       0    286.85659    -21390710 2.6345656e-17 4.7519899e-17 7.3865555e-17 -3.3260066e-17 5.9605722e-17 2.685318e-25 
+     100    292.25165     10716172 2.5245584e-17 4.841363e-17 7.3659214e-17 -3.2561964e-17 5.7807548e-17 2.685318e-25 
+     200     291.6011     48774461 2.4897987e-17 4.8305863e-17 7.320385e-17 -3.3268705e-17 5.8166692e-17 2.685318e-25 
+     300    291.50656     37655969 2.4389062e-17 4.8290201e-17 7.2679262e-17 -3.3428236e-17 5.7817297e-17 2.685318e-25 
+     400    287.23427     25920755 2.4747225e-17 4.7582464e-17 7.2329689e-17 -3.3065908e-17 5.7813133e-17 2.685318e-25 
+     500    288.56911     -9297451 2.4379025e-17 4.7803591e-17 7.2182615e-17 -3.3515426e-17 5.7894451e-17 2.685318e-25 
+     600    291.82949     20083719 2.3686904e-17 4.8343696e-17 7.2030599e-17 -3.3468666e-17 5.7155569e-17 2.685318e-25 
+     700    290.64445     60535932 2.3704156e-17 4.8147386e-17 7.1851542e-17 -3.3299994e-17 5.700415e-17 2.685318e-25 
+     800    293.01243     38119194 2.3163674e-17 4.8539659e-17 7.1703333e-17 -3.3641284e-17 5.6804958e-17 2.685318e-25 
+     900     289.1191     32514067 2.3608264e-17 4.7894701e-17 7.1502965e-17 -3.3787865e-17 5.7396129e-17 2.685318e-25 
+    1000    292.45834   -714652.68 2.2885394e-17 4.8447871e-17 7.1333265e-17 -3.3864138e-17 5.6749532e-17 2.685318e-25 
+Loop time of 2.33734 on 4 procs for 1000 steps with 8000 atoms
+
+92.5% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 1.474      | 1.5509     | 1.6662     |   5.7 | 66.35
+Bond    | 0.18735    | 0.19226    | 0.20418    |   1.6 |  8.23
+Neigh   | 0.11755    | 0.11806    | 0.11861    |   0.1 |  5.05
+Comm    | 0.28111    | 0.41325    | 0.49073    |  12.3 | 17.68
+Output  | 0.00020343 | 0.00056368 | 0.0016305  |   0.0 |  0.02
+Modify  | 0.038727   | 0.044364   | 0.050037   |   2.6 |  1.90
+Other   |            | 0.01797    |            |       |  0.77
+
+Nlocal:        2000.00 ave        2013 max        1987 min
+Histogram: 1 0 0 0 1 1 0 0 0 1
+Nghost:        9887.00 ave        9898 max        9865 min
+Histogram: 1 0 0 0 0 0 0 1 1 1
+Neighs:        108571.0 ave      110054 max      107417 min
+Histogram: 1 0 0 1 1 0 0 0 0 1
+
+Total # of neighbors = 434283
+Ave neighs/atom = 54.285375
+Ave special neighs/atom = 5.2500000
+Neighbor list builds = 13
+Dangerous builds = 0
+#write_data Data.22DMH.out.relres pair ij
+#pair_write 1 1 1201 r 0.2e-9 1.4e-9  potential.relres LJ11
+#pair_write 2 2 1201 r 0.2e-9 1.4e-9  potential.relres LJ22
+#pair_write 1 2 1201 r 0.2e-9 1.4e-9  potential.relres LJ12
+Total wall time: 0:00:02
diff --git a/examples/relres/log.05Mar21.22DMH.respa.g++.1 b/examples/relres/log.05Mar21.22DMH.respa.g++.1
new file mode 100644
index 0000000000..de9751d1e5
--- /dev/null
+++ b/examples/relres/log.05Mar21.22DMH.respa.g++.1
@@ -0,0 +1,170 @@
+LAMMPS (10 Feb 2021)
+  using 1 OpenMP thread(s) per MPI task
+units           si
+atom_style      molecular
+boundary        p p p
+dielectric      1
+special_bonds   lj/coul 0.0 0.0 0.5
+
+pair_style      hybrid lj/relres 0.675e-9 0.725e-9 1.2e-9 1.4e-9 lj/relres 0.675e-9 .725e-9 1.2e-9 1.4e-9
+bond_style      harmonic
+angle_style     harmonic
+dihedral_style  fourier
+read_data       Data.22DMH.in.relres
+Reading data file ...
+  orthogonal box = (3.7421629e-10 3.7421629e-10 3.7421629e-10) to (6.8257837e-09 6.8257837e-09 6.8257837e-09)
+  1 by 1 by 1 MPI processor grid
+  reading atoms ...
+  8000 atoms
+  reading velocities ...
+  8000 velocities
+  scanning bonds ...
+  4 = max bonds/atom
+  scanning angles ...
+  6 = max angles/atom
+  scanning dihedrals ...
+  3 = max dihedrals/atom
+  reading bonds ...
+  7000 bonds
+  reading angles ...
+  9000 angles
+  reading dihedrals ...
+  5000 dihedrals
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0.5     
+  special bond factors coul:  0        0        0.5     
+     4 = max # of 1-2 neighbors
+     4 = max # of 1-3 neighbors
+     5 = max # of 1-4 neighbors
+     7 = max # of special neighbors
+  special bonds CPU = 0.002 seconds
+  read_data CPU = 0.035 seconds
+pair_coeff 1 1 lj/relres 1 3.47385e-22 3.8e-10 2.02372e-20 3.9309e-10 6.75e-10 7.25e-10 1.2e-09 1.4e-09
+pair_coeff 1 2 lj/relres 1 5.33663e-22 3.85214e-10 1.31068e-20 3.91793e-10 6.22997e-10 6.73146e-10 1.2e-09 1.4e-09
+pair_coeff 1 3 lj/relres 2 5.33663e-22 3.85214e-10 0 3.91793e-10 6.75e-10 7.25e-10 7.25e-10 7.25e-10
+pair_coeff 1 4 lj/relres 2 5.33663e-22 3.85214e-10 0 3.91793e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10
+pair_coeff 1 5 lj/relres 2 5.91576e-22 3.87918e-10 0 3.94542e-10 6.75e-10 7.25e-10 7.25e-10 7.25e-10
+pair_coeff 1 6 lj/relres 2 6.49898e-22 3.85214e-10 0 3.91793e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10
+pair_coeff 2 2 lj/relres 1 8.19828e-22 3.905e-10 8.48872e-21 3.905e-10 5.75e-10 6.25e-10 1.2e-09 1.4e-09
+pair_coeff 2 3 lj/relres 2 8.19828e-22 3.905e-10 0 3.905e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10
+pair_coeff 2 4 lj/relres 2 8.19828e-22 3.905e-10 0 3.905e-10 5.75e-10 6.25e-10 6.25e-10 6.25e-10
+pair_coeff 2 5 lj/relres 2 9.08797e-22 3.9324e-10 0 3.9324e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10
+pair_coeff 2 6 lj/relres 2 9.98393e-22 3.905e-10 0 3.905e-10 5.75e-10 6.25e-10 6.25e-10 6.25e-10
+pair_coeff 3 3 lj/relres 2 8.19828e-22 3.905e-10 0 3.905e-10 6.75e-10 7.25e-10 7.25e-10 7.25e-10
+pair_coeff 3 4 lj/relres 2 8.19828e-22 3.905e-10 0 3.905e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10
+pair_coeff 3 5 lj/relres 2 9.08797e-22 3.9324e-10 0 3.9324e-10 6.75e-10 7.25e-10 7.25e-10 7.25e-10
+pair_coeff 3 6 lj/relres 2 9.98393e-22 3.905e-10 0 3.905e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10
+pair_coeff 4 4 lj/relres 2 8.19828e-22 3.905e-10 0 3.905e-10 5.75e-10 6.25e-10 6.25e-10 6.25e-10
+pair_coeff 4 5 lj/relres 2 9.08797e-22 3.9324e-10 0 3.9324e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10
+pair_coeff 4 6 lj/relres 2 9.98393e-22 3.905e-10 0 3.905e-10 5.75e-10 6.25e-10 6.25e-10 6.25e-10
+pair_coeff 5 5 lj/relres 2 1.00742e-21 3.96e-10 0 3.96e-10 6.75e-10 7.25e-10 7.25e-10 7.25e-10
+pair_coeff 5 6 lj/relres 2 1.10674e-21 3.9324e-10 0 3.9324e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10
+pair_coeff 6 6 lj/relres 2 1.21585e-21 3.905e-10 0 3.905e-10 5.75e-10 6.25e-10 6.25e-10 6.25e-10
+
+pair_modify     shift yes
+neighbor        2.0e-10 bin
+neigh_modify    every 2 delay 4 check yes
+
+timestep 2.0e-15
+thermo 50
+thermo_style custom step temp press pe ke etotal epair emol vol
+fix 2 all nvt temp 290 290 2.0e-13
+
+run_style respa 2 2 hybrid 1 2
+Respa levels:
+  1 = bond angle dihedral improper hybrid-1
+  2 = hybrid-2 kspace
+
+run 500
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- Pair style lj/relres: doi:10.1021/acs.jctc.0c01003
+
+@Article{Chaimovich1,
+ author = {A. Chaimovich, C. Peter, K. Kremer},
+ title = {Relative resolution: A hybrid formalism for fluid mixtures},
+ journal = {J.~Chem.~Phys.},
+ year =    2015,
+ volume =  143,
+ pages =   {243107}
+@Article{Chaimovich2,
+ author = {M. Chaimovich, A. Chaimovich},
+ title = {Relative Resolution: A Computationally Efficient Implementation in LAMMPS},
+ journal = {J.~Chem.~Theory~Comput.},
+ year =    2021,
+ volume =  17,
+ pages =   {1045--1059}
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Neighbor list info ...
+  update every 2 steps, delay 4 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 1.6e-09
+  ghost atom cutoff = 1.6e-09
+  binsize = 8e-10, bins = 9 9 9
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair lj/relres, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (2) pair lj/relres, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (3) neighbor class addition, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 24.68 | 24.68 | 24.68 Mbytes
+Step Temp Press PotEng KinEng TotEng E_pair E_mol Volume 
+       0    286.85659    -21399113 2.6345159e-17 4.7519899e-17 7.3865059e-17 -3.3260563e-17 5.9605722e-17 2.685318e-25 
+      50    292.22255     10509008 2.525105e-17 4.840881e-17 7.3659861e-17 -3.2554301e-17 5.7805351e-17 2.685318e-25 
+     100    291.58497     48053357 2.4902763e-17 4.8303191e-17 7.3205953e-17 -3.325361e-17 5.8156373e-17 2.685318e-25 
+     150    291.49413     37394583 2.4391667e-17 4.8288142e-17 7.2679809e-17 -3.3414422e-17 5.7806089e-17 2.685318e-25 
+     200    287.20382     26161531 2.4752701e-17 4.7577421e-17 7.2330122e-17 -3.3050943e-17 5.7803644e-17 2.685318e-25 
+     250    288.54952     -9191037 2.4382928e-17 4.7800345e-17 7.2183273e-17 -3.3506471e-17  5.78894e-17 2.685318e-25 
+     300    291.83353     19619708 2.369006e-17 4.8344366e-17 7.2034426e-17 -3.3461257e-17 5.7151317e-17 2.685318e-25 
+     350    290.64842     60193012 2.3711746e-17 4.8148044e-17 7.185979e-17 -3.3286381e-17 5.6998127e-17 2.685318e-25 
+     400     293.0168     38268765 2.3173289e-17 4.8540384e-17 7.1713672e-17 -3.3633853e-17 5.6807142e-17 2.685318e-25 
+     450    289.19195     33053376  2.36093e-17 4.7906769e-17 7.151607e-17 -3.3774223e-17 5.7383524e-17 2.685318e-25 
+     500    292.43942   -684078.27 2.2898459e-17 4.8444735e-17 7.1343194e-17 -3.3856946e-17 5.6755405e-17 2.685318e-25 
+Loop time of 4.85018 on 1 procs for 500 steps with 8000 atoms
+
+99.4% CPU use with 1 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 3.4622     | 3.4622     | 3.4622     |   0.0 | 71.38
+Bond    | 0.68987    | 0.68987    | 0.68987    |   0.0 | 14.22
+Neigh   | 0.44102    | 0.44102    | 0.44102    |   0.0 |  9.09
+Comm    | 0.087413   | 0.087413   | 0.087413   |   0.0 |  1.80
+Output  | 0.00034455 | 0.00034455 | 0.00034455 |   0.0 |  0.01
+Modify  | 0.084174   | 0.084174   | 0.084174   |   0.0 |  1.74
+Other   |            | 0.08514    |            |       |  1.76
+
+Nlocal:        8000.00 ave        8000 max        8000 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Nghost:        18908.0 ave       18908 max       18908 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+Neighs:         0.00000 ave           0 max           0 min
+Histogram: 1 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0.0000000
+Ave special neighs/atom = 5.2500000
+Neighbor list builds = 13
+Dangerous builds = 0
+#write_data Data.22DMH.out.relres pair ij
+#pair_write 1 1 1201 r 0.2e-9 1.4e-9  potential.relres LJ11
+#pair_write 2 2 1201 r 0.2e-9 1.4e-9  potential.relres LJ22
+#pair_write 1 2 1201 r 0.2e-9 1.4e-9  potential.relres LJ12
+Total wall time: 0:00:04
diff --git a/examples/relres/log.05Mar21.22DMH.respa.g++.4 b/examples/relres/log.05Mar21.22DMH.respa.g++.4
new file mode 100644
index 0000000000..01480a5248
--- /dev/null
+++ b/examples/relres/log.05Mar21.22DMH.respa.g++.4
@@ -0,0 +1,170 @@
+LAMMPS (10 Feb 2021)
+  using 1 OpenMP thread(s) per MPI task
+units           si
+atom_style      molecular
+boundary        p p p
+dielectric      1
+special_bonds   lj/coul 0.0 0.0 0.5
+
+pair_style      hybrid lj/relres 0.675e-9 0.725e-9 1.2e-9 1.4e-9 lj/relres 0.675e-9 .725e-9 1.2e-9 1.4e-9
+bond_style      harmonic
+angle_style     harmonic
+dihedral_style  fourier
+read_data       Data.22DMH.in.relres
+Reading data file ...
+  orthogonal box = (3.7421629e-10 3.7421629e-10 3.7421629e-10) to (6.8257837e-09 6.8257837e-09 6.8257837e-09)
+  1 by 2 by 2 MPI processor grid
+  reading atoms ...
+  8000 atoms
+  reading velocities ...
+  8000 velocities
+  scanning bonds ...
+  4 = max bonds/atom
+  scanning angles ...
+  6 = max angles/atom
+  scanning dihedrals ...
+  3 = max dihedrals/atom
+  reading bonds ...
+  7000 bonds
+  reading angles ...
+  9000 angles
+  reading dihedrals ...
+  5000 dihedrals
+Finding 1-2 1-3 1-4 neighbors ...
+  special bond factors lj:    0        0        0.5     
+  special bond factors coul:  0        0        0.5     
+     4 = max # of 1-2 neighbors
+     4 = max # of 1-3 neighbors
+     5 = max # of 1-4 neighbors
+     7 = max # of special neighbors
+  special bonds CPU = 0.001 seconds
+  read_data CPU = 0.036 seconds
+pair_coeff 1 1 lj/relres 1 3.47385e-22 3.8e-10 2.02372e-20 3.9309e-10 6.75e-10 7.25e-10 1.2e-09 1.4e-09
+pair_coeff 1 2 lj/relres 1 5.33663e-22 3.85214e-10 1.31068e-20 3.91793e-10 6.22997e-10 6.73146e-10 1.2e-09 1.4e-09
+pair_coeff 1 3 lj/relres 2 5.33663e-22 3.85214e-10 0 3.91793e-10 6.75e-10 7.25e-10 7.25e-10 7.25e-10
+pair_coeff 1 4 lj/relres 2 5.33663e-22 3.85214e-10 0 3.91793e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10
+pair_coeff 1 5 lj/relres 2 5.91576e-22 3.87918e-10 0 3.94542e-10 6.75e-10 7.25e-10 7.25e-10 7.25e-10
+pair_coeff 1 6 lj/relres 2 6.49898e-22 3.85214e-10 0 3.91793e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10
+pair_coeff 2 2 lj/relres 1 8.19828e-22 3.905e-10 8.48872e-21 3.905e-10 5.75e-10 6.25e-10 1.2e-09 1.4e-09
+pair_coeff 2 3 lj/relres 2 8.19828e-22 3.905e-10 0 3.905e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10
+pair_coeff 2 4 lj/relres 2 8.19828e-22 3.905e-10 0 3.905e-10 5.75e-10 6.25e-10 6.25e-10 6.25e-10
+pair_coeff 2 5 lj/relres 2 9.08797e-22 3.9324e-10 0 3.9324e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10
+pair_coeff 2 6 lj/relres 2 9.98393e-22 3.905e-10 0 3.905e-10 5.75e-10 6.25e-10 6.25e-10 6.25e-10
+pair_coeff 3 3 lj/relres 2 8.19828e-22 3.905e-10 0 3.905e-10 6.75e-10 7.25e-10 7.25e-10 7.25e-10
+pair_coeff 3 4 lj/relres 2 8.19828e-22 3.905e-10 0 3.905e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10
+pair_coeff 3 5 lj/relres 2 9.08797e-22 3.9324e-10 0 3.9324e-10 6.75e-10 7.25e-10 7.25e-10 7.25e-10
+pair_coeff 3 6 lj/relres 2 9.98393e-22 3.905e-10 0 3.905e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10
+pair_coeff 4 4 lj/relres 2 8.19828e-22 3.905e-10 0 3.905e-10 5.75e-10 6.25e-10 6.25e-10 6.25e-10
+pair_coeff 4 5 lj/relres 2 9.08797e-22 3.9324e-10 0 3.9324e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10
+pair_coeff 4 6 lj/relres 2 9.98393e-22 3.905e-10 0 3.905e-10 5.75e-10 6.25e-10 6.25e-10 6.25e-10
+pair_coeff 5 5 lj/relres 2 1.00742e-21 3.96e-10 0 3.96e-10 6.75e-10 7.25e-10 7.25e-10 7.25e-10
+pair_coeff 5 6 lj/relres 2 1.10674e-21 3.9324e-10 0 3.9324e-10 6.22997e-10 6.73146e-10 6.73146e-10 6.73146e-10
+pair_coeff 6 6 lj/relres 2 1.21585e-21 3.905e-10 0 3.905e-10 5.75e-10 6.25e-10 6.25e-10 6.25e-10
+
+pair_modify     shift yes
+neighbor        2.0e-10 bin
+neigh_modify    every 2 delay 4 check yes
+
+timestep 2.0e-15
+thermo 50
+thermo_style custom step temp press pe ke etotal epair emol vol
+fix 2 all nvt temp 290 290 2.0e-13
+
+run_style respa 2 2 hybrid 1 2
+Respa levels:
+  1 = bond angle dihedral improper hybrid-1
+  2 = hybrid-2 kspace
+
+run 500
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Your simulation uses code contributions which should be cited:
+
+- Pair style lj/relres: doi:10.1021/acs.jctc.0c01003
+
+@Article{Chaimovich1,
+ author = {A. Chaimovich, C. Peter, K. Kremer},
+ title = {Relative resolution: A hybrid formalism for fluid mixtures},
+ journal = {J.~Chem.~Phys.},
+ year =    2015,
+ volume =  143,
+ pages =   {243107}
+@Article{Chaimovich2,
+ author = {M. Chaimovich, A. Chaimovich},
+ title = {Relative Resolution: A Computationally Efficient Implementation in LAMMPS},
+ journal = {J.~Chem.~Theory~Comput.},
+ year =    2021,
+ volume =  17,
+ pages =   {1045--1059}
+}
+
+CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
+
+Neighbor list info ...
+  update every 2 steps, delay 4 steps, check yes
+  max neighbors/atom: 2000, page size: 100000
+  master list distance cutoff = 1.6e-09
+  ghost atom cutoff = 1.6e-09
+  binsize = 8e-10, bins = 9 9 9
+  3 neighbor lists, perpetual/occasional/extra = 3 0 0
+  (1) pair lj/relres, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (2) pair lj/relres, perpetual, skip from (3)
+      attributes: half, newton on
+      pair build: skip
+      stencil: none
+      bin: none
+  (3) neighbor class addition, perpetual
+      attributes: half, newton on
+      pair build: half/bin/newton
+      stencil: half/bin/3d/newton
+      bin: standard
+Per MPI rank memory allocation (min/avg/max) = 12.35 | 12.35 | 12.35 Mbytes
+Step Temp Press PotEng KinEng TotEng E_pair E_mol Volume 
+       0    286.85659    -21399113 2.6345159e-17 4.7519899e-17 7.3865059e-17 -3.3260563e-17 5.9605722e-17 2.685318e-25 
+      50    292.22255     10509008 2.525105e-17 4.840881e-17 7.3659861e-17 -3.2554301e-17 5.7805351e-17 2.685318e-25 
+     100    291.58497     48053357 2.4902763e-17 4.8303191e-17 7.3205953e-17 -3.325361e-17 5.8156373e-17 2.685318e-25 
+     150    291.49413     37394583 2.4391667e-17 4.8288142e-17 7.2679809e-17 -3.3414422e-17 5.7806089e-17 2.685318e-25 
+     200    287.20382     26161531 2.4752701e-17 4.7577421e-17 7.2330122e-17 -3.3050943e-17 5.7803644e-17 2.685318e-25 
+     250    288.54952     -9191037 2.4382928e-17 4.7800345e-17 7.2183273e-17 -3.3506471e-17  5.78894e-17 2.685318e-25 
+     300    291.83353     19619708 2.369006e-17 4.8344366e-17 7.2034426e-17 -3.3461257e-17 5.7151317e-17 2.685318e-25 
+     350    290.64842     60193012 2.3711746e-17 4.8148044e-17 7.185979e-17 -3.3286381e-17 5.6998127e-17 2.685318e-25 
+     400     293.0168     38268765 2.3173289e-17 4.8540384e-17 7.1713672e-17 -3.3633853e-17 5.6807142e-17 2.685318e-25 
+     450    289.19195     33053376  2.36093e-17 4.7906769e-17 7.151607e-17 -3.3774223e-17 5.7383524e-17 2.685318e-25 
+     500    292.43942   -684078.27 2.2898459e-17 4.8444735e-17 7.1343194e-17 -3.3856946e-17 5.6755405e-17 2.685318e-25 
+Loop time of 1.76801 on 4 procs for 500 steps with 8000 atoms
+
+91.6% CPU use with 4 MPI tasks x 1 OpenMP threads
+
+MPI task timing breakdown:
+Section |  min time  |  avg time  |  max time  |%varavg| %total
+---------------------------------------------------------------
+Pair    | 0.93397    | 0.97055    | 1.0377     |   4.0 | 54.89
+Bond    | 0.18914    | 0.19729    | 0.20727    |   1.5 | 11.16
+Neigh   | 0.12623    | 0.12644    | 0.12663    |   0.1 |  7.15
+Comm    | 0.31509    | 0.39593    | 0.44272    |   7.7 | 22.39
+Output  | 0.00031866 | 0.00034685 | 0.00041755 |   0.0 |  0.02
+Modify  | 0.035567   | 0.037833   | 0.039797   |   0.8 |  2.14
+Other   |            | 0.03963    |            |       |  2.24
+
+Nlocal:        2000.00 ave        2016 max        1985 min
+Histogram: 1 0 0 0 1 1 0 0 0 1
+Nghost:        9883.00 ave        9895 max        9866 min
+Histogram: 1 0 0 0 0 1 0 1 0 1
+Neighs:         0.00000 ave           0 max           0 min
+Histogram: 4 0 0 0 0 0 0 0 0 0
+
+Total # of neighbors = 0
+Ave neighs/atom = 0.0000000
+Ave special neighs/atom = 5.2500000
+Neighbor list builds = 13
+Dangerous builds = 0
+#write_data Data.22DMH.out.relres pair ij
+#pair_write 1 1 1201 r 0.2e-9 1.4e-9  potential.relres LJ11
+#pair_write 2 2 1201 r 0.2e-9 1.4e-9  potential.relres LJ22
+#pair_write 1 2 1201 r 0.2e-9 1.4e-9  potential.relres LJ12
+Total wall time: 0:00:01
diff --git a/lib/README b/lib/README
index d89490e202..26c3fad9e0 100644
--- a/lib/README
+++ b/lib/README
@@ -19,12 +19,12 @@ atc           atomistic-to-continuum methods, USER-ATC package
                 from Reese Jones, Jeremy Templeton, Jon Zimmerman (Sandia)
 awpmd         antisymmetrized wave packet molecular dynamics, AWPMD package
                 from Ilya Valuev (JIHT RAS)
-colvars	      collective variable module (Metadynamics, ABF and more)
+colvars       collective variable module (Metadynamics, ABF and more)
                 from Giacomo Fiorin and Jerome Henin (ICMS, Temple U)
 compress      hook to system lib for performing I/O compression, COMPRESS pkg
-	        from Axel Kohlmeyer (Temple U)
-gpu	      general GPU routines, GPU package
-	        from Mike Brown (ORNL)
+                from Axel Kohlmeyer (Temple U)
+gpu           general GPU routines, GPU package
+                from Mike Brown (ORNL)
 h5md          ch5md library for output of MD data in HDF5 format
                 from Pierre de Buyl (KU Leuven)
 kim           hooks to the KIM library, used by KIM package
@@ -32,26 +32,28 @@ kim           hooks to the KIM library, used by KIM package
 kokkos        Kokkos package for GPU and many-core acceleration
                 from Kokkos development team (Sandia)
 linalg        set of BLAS and LAPACK routines needed by USER-ATC package
-	        from Axel Kohlmeyer (Temple U)
+                from Axel Kohlmeyer (Temple U)
 message       client/server communication library via MPI, sockets, files
-	        from Steve Plimpton (Sandia)
+                from Steve Plimpton (Sandia)
 molfile       hooks to VMD molfile plugins, used by the USER-MOLFILE package
                 from Axel Kohlmeyer (Temple U) and the VMD development team
 mscg          hooks to the MSCG library, used by fix_mscg command
                 from Jacob Wagner and Greg Voth group (U Chicago)
 netcdf        hooks to a NetCDF library installed on your system
                 from Lars Pastewka (Karlsruhe Institute of Technology)
-poems	      POEMS rigid-body integration package, POEMS package
+plugin        settings to load styles into LAMMPS from plugins
+                from Axel Kohlmeyer (Temple U)
+poems         POEMS rigid-body integration package, POEMS package
                 from Rudranarayan Mukherjee (RPI)
 python        hooks to the system Python library, used by the PYTHON package
                 from the LAMMPS development team
-qmmm	      quantum mechanics/molecular mechanics coupling interface
+qmmm          quantum mechanics/molecular mechanics coupling interface
                 from Axel Kohlmeyer (Temple U)
 quip          interface to QUIP/libAtoms framework, USER-QUIP package
                 from Albert Bartok-Partay and Gabor Csanyi (U Cambridge)
 smd           hooks to Eigen library, used by USER-SMD package
                 from Georg Ganzenmueller (Ernst Mach Institute, Germany)
 voronoi       hooks to the Voro++ library, used by compute voronoi/atom command
-	        from Daniel Schwen (LANL)
+                from Daniel Schwen (LANL)
 vtk           hooks to the VTK library, used by dump custom/vtk command
                 from Richard Berger (JKU)
diff --git a/lib/gpu/Makefile.cuda b/lib/gpu/Makefile.cuda
index e03b59979a..7020f18cf3 100644
--- a/lib/gpu/Makefile.cuda
+++ b/lib/gpu/Makefile.cuda
@@ -29,7 +29,8 @@ LIB_DIR = ./
 AR = ar
 BSH = /bin/sh
 
-CUDPP_OPT = -DUSE_CUDPP -Icudpp_mini
+# GPU binning not recommended for modern GPUs
+CUDPP_OPT = # -DUSE_CUDPP -Icudpp_mini
 CUDA_MPS  =
 
 # device code compiler and settings
diff --git a/lib/gpu/Makefile.cuda_mps b/lib/gpu/Makefile.cuda_mps
index 172640ce6a..21aac89151 100644
--- a/lib/gpu/Makefile.cuda_mps
+++ b/lib/gpu/Makefile.cuda_mps
@@ -51,7 +51,7 @@ BIN2C = $(CUDA_HOME)/bin/bin2c
 
 # host code compiler and settings
 
-CUDR_CPP = mpicxx -DMPI_GERYON -DUCL_NO_EXIT -DMPICH_IGNORE_CXX_SEEK -DOMPI_SKIP_MPICXX=1 -fPIC
+CUDR_CPP = mpicxx -fopenmp -DMPI_GERYON -DUCL_NO_EXIT -DMPICH_IGNORE_CXX_SEEK -DOMPI_SKIP_MPICXX=1 -fPIC
 CUDR_OPTS = -O2 $(LMP_INC)
 CUDR  = $(CUDR_CPP) $(CUDR_OPTS) $(CUDA_PROXY) $(CUDA_PRECISION) $(CUDA_INCLUDE) \
          $(CUDPP_OPT)
diff --git a/lib/gpu/Makefile.hip b/lib/gpu/Makefile.hip
index e2fd3c22d7..a736988596 100644
--- a/lib/gpu/Makefile.hip
+++ b/lib/gpu/Makefile.hip
@@ -1,6 +1,6 @@
 # /* ----------------------------------------------------------------------
 #  Generic Linux Makefile for HIP
-#     - export HIP_PLATFORM=hcc (or nvcc) before execution
+#     - export HIP_PLATFORM=amd (or nvcc) before execution
 #     - change HIP_ARCH for your GPU
 # ------------------------------------------------------------------------- */
 
@@ -17,7 +17,7 @@ LMP_INC = -DLAMMPS_SMALLBIG
 HIP_PRECISION = -D_SINGLE_DOUBLE
 
 HIP_OPTS = -O3
-HIP_HOST_OPTS = -Wno-deprecated-declarations
+HIP_HOST_OPTS = -Wno-deprecated-declarations -fopenmp
 HIP_HOST_INCLUDE =
 
 # use device sort
@@ -42,6 +42,10 @@ ifeq (hcc,$(HIP_PLATFORM))
 	HIP_OPTS  += -ffast-math
 	# possible values: gfx803,gfx900,gfx906
 	HIP_ARCH = gfx906
+else ifeq (amd,$(HIP_PLATFORM))
+	HIP_OPTS  += -ffast-math
+	# possible values: gfx803,gfx900,gfx906
+	HIP_ARCH = gfx906
 else ifeq (nvcc,$(HIP_PLATFORM))
 	HIP_OPTS  += --use_fast_math
 	HIP_ARCH = -gencode arch=compute_30,code=[sm_30,compute_30] -gencode arch=compute_32,code=[sm_32,compute_32] -gencode arch=compute_35,code=[sm_35,compute_35] \
diff --git a/lib/gpu/Makefile.lammps.mac_ocl b/lib/gpu/Makefile.lammps.mac_ocl
index f6c8a36430..0073efa2ba 100644
--- a/lib/gpu/Makefile.lammps.mac_ocl
+++ b/lib/gpu/Makefile.lammps.mac_ocl
@@ -1,5 +1,5 @@
 # Settings that the LAMMPS build will import when this package library is used
 
-gpu_SYSINC =
+gpu_SYSINC = -DFFT_SINGLE
 gpu_SYSLIB = -framework OpenCL
 gpu_SYSPATH = 
diff --git a/lib/gpu/Makefile.linux b/lib/gpu/Makefile.linux
index 5fff81072b..0b3084cbe9 100644
--- a/lib/gpu/Makefile.linux
+++ b/lib/gpu/Makefile.linux
@@ -70,7 +70,8 @@ LIB_DIR = ./
 AR = ar
 BSH = /bin/sh
 
-CUDPP_OPT = -DUSE_CUDPP -Icudpp_mini
+# GPU binning not recommended with modern GPUs
+CUDPP_OPT = #-DUSE_CUDPP -Icudpp_mini
 
 include Nvidia.makefile
 
diff --git a/lib/gpu/Makefile.linux_multi b/lib/gpu/Makefile.linux_multi
index aa7d92572d..05b869879e 100644
--- a/lib/gpu/Makefile.linux_multi
+++ b/lib/gpu/Makefile.linux_multi
@@ -77,7 +77,8 @@ LIB_DIR = ./
 AR = ar
 BSH = /bin/sh
 
-CUDPP_OPT = -DUSE_CUDPP -Icudpp_mini
+# GPU binning not recommended with modern GPUs
+CUDPP_OPT = #-DUSE_CUDPP -Icudpp_mini
 
 include Nvidia.makefile_multi
 
diff --git a/lib/gpu/Makefile.linux_opencl b/lib/gpu/Makefile.linux_opencl
index 2aea7f5a46..43d012dc4a 100644
--- a/lib/gpu/Makefile.linux_opencl
+++ b/lib/gpu/Makefile.linux_opencl
@@ -1,25 +1,21 @@
 # /* ----------------------------------------------------------------------   
-#  Generic Linux Makefile for OpenCL 
+#  Generic Linux Makefile for OpenCL - Mixed precision
 # ------------------------------------------------------------------------- */
 
 # which file will be copied to Makefile.lammps
 
 EXTRAMAKE = Makefile.lammps.opencl
 
-# OCL_TUNE = -DFERMI_OCL       # -- Uncomment for NVIDIA Fermi
-# OCL_TUNE = -DKEPLER_OCL    # -- Uncomment for NVIDIA Kepler
-# OCL_TUNE = -DCYPRESS_OCL   # -- Uncomment for AMD Cypress
-OCL_TUNE = -DGENERIC_OCL   # -- Uncomment for generic device
-
 # this setting should match LAMMPS Makefile
 # one of LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG and LAMMPS_SMALLSMALL
 
 LMP_INC = -DLAMMPS_SMALLBIG
 
-OCL_INC = -I/usr/local/cuda/include  # Path to CL directory
-OCL_CPP = mpic++ $(DEFAULT_DEVICE) -O3 -DMPI_GERYON -DUCL_NO_EXIT -DMPICH_IGNORE_CXX_SEEK $(LMP_INC) $(OCL_INC) -std=c++11
-OCL_LINK = -L/usr/local/cuda/lib64 -lOpenCL
+OCL_INC = 
+OCL_CPP = mpic++ -std=c++11 -O3 -DMPICH_IGNORE_CXX_SEEK $(LMP_INC) $(OCL_INC)
+OCL_LINK = -lOpenCL
 OCL_PREC = -D_SINGLE_DOUBLE
+OCL_TUNE = -fopenmp -DMPI_GERYON -DGERYON_NUMA_FISSION -DUCL_NO_EXIT
 
 BIN_DIR = ./
 OBJ_DIR = ./
@@ -28,4 +24,3 @@ AR = ar
 BSH = /bin/sh
 
 include Opencl.makefile
-
diff --git a/lib/gpu/Makefile.mac_opencl b/lib/gpu/Makefile.mac_opencl
index 62b58c1cef..ae7e8ca6fd 100644
--- a/lib/gpu/Makefile.mac_opencl
+++ b/lib/gpu/Makefile.mac_opencl
@@ -1,19 +1,17 @@
 # /* ----------------------------------------------------------------------   
-#  Generic Mac Makefile for OpenCL 
+#  Generic Mac Makefile for OpenCL - Single precision with FFT_SINGLE
 # ------------------------------------------------------------------------- */
 
 # which file will be copied to Makefile.lammps
 
 EXTRAMAKE = Makefile.lammps.mac_ocl
 
-OCL_TUNE = -DFERMI_OCL       # -- Uncomment for NVIDIA Fermi
-# OCL_TUNE = -DKEPLER_OCL    # -- Uncomment for NVIDIA Kepler
-# OCL_TUNE = -DCYPRESS_OCL   # -- Uncomment for AMD Cypress
-# OCL_TUNE = -DGENERIC_OCL   # -- Uncomment for generic device
+LMP_INC = -DLAMMPS_SMALLBIG
 
-OCL_CPP = mpic++ -O3 -DMPI_GERYON -DUCL_NO_EXIT
+OCL_CPP = clang++ -std=c++11 -O3 -I../../src/STUBS
 OCL_LINK = -framework OpenCL
 OCL_PREC = -D_SINGLE_SINGLE
+OCL_TUNE = -DUCL_NO_EXIT
 
 BIN_DIR = ./
 OBJ_DIR = ./
diff --git a/lib/gpu/Makefile.mac_opencl_mpi b/lib/gpu/Makefile.mac_opencl_mpi
new file mode 100644
index 0000000000..9be9f07e93
--- /dev/null
+++ b/lib/gpu/Makefile.mac_opencl_mpi
@@ -0,0 +1,23 @@
+# /* ----------------------------------------------------------------------   
+#  Generic Mac Makefile for OpenCL - Single precision with FFT_SINGLE
+# ------------------------------------------------------------------------- */
+
+# which file will be copied to Makefile.lammps
+
+EXTRAMAKE = Makefile.lammps.mac_ocl
+
+LMP_INC = -DLAMMPS_SMALLBIG
+
+OCL_CPP = mpicxx -std=c++11 -O3 -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1
+OCL_LINK = -framework OpenCL
+OCL_PREC = -D_SINGLE_SINGLE
+OCL_TUNE = -DUCL_NO_EXIT -DMPI_GERYON
+
+BIN_DIR = ./
+OBJ_DIR = ./
+LIB_DIR = ./
+AR = ar
+BSH = /bin/sh
+
+include Opencl.makefile
+
diff --git a/lib/gpu/Makefile.oneapi b/lib/gpu/Makefile.oneapi
new file mode 100644
index 0000000000..015ab47057
--- /dev/null
+++ b/lib/gpu/Makefile.oneapi
@@ -0,0 +1,26 @@
+# /* ----------------------------------------------------------------------
+#  Generic Linux Makefile for OpenCL
+# ------------------------------------------------------------------------- */
+
+# which file will be copied to Makefile.lammps
+
+EXTRAMAKE = Makefile.lammps.opencl
+
+# this setting should match LAMMPS Makefile
+# one of LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG and LAMMPS_SMALLSMALL
+
+LMP_INC = -DLAMMPS_SMALLBIG
+
+OCL_INC =
+OCL_CPP = mpiicpc -std=c++11 -xHost -O2 -qopenmp -qopenmp-simd  -DMPICH_IGNORE_CXX_SEEK $(LMP_INC) $(OCL_INC)
+OCL_LINK = -lOpenCL
+OCL_PREC = -D_SINGLE_DOUBLE
+OCL_TUNE = -DMPI_GERYON -DGERYON_NUMA_FISSION -DUCL_NO_EXIT -fp-model fast=2 -no-prec-div
+
+BIN_DIR = ./
+OBJ_DIR = ./
+LIB_DIR = ./
+AR = ar
+BSH = /bin/sh
+
+include Opencl.makefile
diff --git a/lib/gpu/Makefile.opencl b/lib/gpu/Makefile.opencl
deleted file mode 100644
index aa7806b542..0000000000
--- a/lib/gpu/Makefile.opencl
+++ /dev/null
@@ -1,92 +0,0 @@
-# /* ----------------------------------------------------------------------   
-#  Generic Linux Makefile for OpenCL 
-# ------------------------------------------------------------------------- */
-
-# which file will be copied to Makefile.lammps
-
-EXTRAMAKE = Makefile.lammps.opencl
-
-# this setting should match LAMMPS Makefile
-# one of LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG and LAMMPS_SMALLSMALL
-
-LMP_INC = -DLAMMPS_SMALLBIG
-
-# precision for GPU calculations
-# -D_SINGLE_SINGLE  # Single precision for all calculations
-# -D_DOUBLE_DOUBLE  # Double precision for all calculations
-# -D_SINGLE_DOUBLE  # Accumulation of forces, etc. in double
-
-OCL_PREC = -D_SINGLE_DOUBLE
-
-BIN_DIR = ./
-OBJ_DIR = ./
-LIB_DIR = ./
-AR = ar
-BSH = /bin/sh
-
-# Compiler and linker settings
-
-# OCL_TUNE = -DFERMI_OCL     # -- Uncomment for NVIDIA Fermi
-# OCL_TUNE = -DKEPLER_OCL    # -- Uncomment for NVIDIA Kepler
-# OCL_TUNE = -DCYPRESS_OCL   # -- Uncomment for AMD Cypress
-OCL_TUNE = -DGENERIC_OCL   # -- Uncomment for generic device
-
-OCL_INC = -I/usr/local/cuda/include  # Path to CL directory
-OCL_CPP = mpic++ $(DEFAULT_DEVICE) -g -DMPI_GERYON -DUCL_NO_EXIT -DMPICH_IGNORE_CXX_SEEK $(LMP_INC) $(OCL_INC)
-OCL_LINK = -lOpenCL
-OCL  = $(OCL_CPP) $(OCL_PREC) $(OCL_TUNE) -DUSE_OPENCL
-
-# Headers for Geryon
-UCL_H  = $(wildcard ./geryon/ucl*.h)
-OCL_H  = $(wildcard ./geryon/ocl*.h) $(UCL_H) lal_preprocessor.h
-PRE1_H = lal_preprocessor.h lal_aux_fun1.h
-ALL_H  =  $(OCL_H) $(wildcard ./lal_*.h)
-
-# Source files
-SRCS := $(wildcard ./lal_*.cpp)
-OBJS := $(subst ./,$(OBJ_DIR)/,$(SRCS:%.cpp=%.o))
-CUS  := $(wildcard lal_*.cu)
-KERS := $(subst ./,$(OBJ_DIR)/,$(CUS:lal_%.cu=%_cl.h))
-KERS := $(addprefix $(OBJ_DIR)/, $(KERS))
-
-# targets
-
-GPU_LIB = $(LIB_DIR)/libgpu.a
-
-EXECS = $(BIN_DIR)/ocl_get_devices
-
-all: $(OBJ_DIR) $(KERS) $(GPU_LIB) $(EXECS)
-
-$(OBJ_DIR):
-	mkdir -p $@
-
-# device code compilation
-
-$(OBJ_DIR)/%_cl.h: lal_%.cu $(PRE1_H)
-	$(BSH) ./geryon/file_to_cstr.sh $* $(PRE1_H) $< $@;
-
-# host code compilation
-
-$(OBJ_DIR)/lal_%.o: lal_%.cpp $(KERS)
-	$(OCL) -o $@ -c $< -I$(OBJ_DIR)
-
-# build libgpu.a
-
-$(GPU_LIB): $(OBJS)
-	$(AR) -crusv $(GPU_LIB) $(OBJS)
-	@cp $(EXTRAMAKE) Makefile.lammps
-
-# test app for querying device info
-
-$(BIN_DIR)/ocl_get_devices: ./geryon/ucl_get_devices.cpp $(OCL_H)
-	$(OCL) -o $@ ./geryon/ucl_get_devices.cpp -DUCL_OPENCL $(OCL_LINK)
-
-clean:
-	-rm -f $(EXECS) $(GPU_LIB) $(OBJS) $(KERS) *.linkinfo
-
-veryclean: clean
-	-rm -rf *~ *.linkinfo
-
-cleanlib:
-	-rm -f $(EXECS) $(GPU_LIB) $(OBJS) $(KERS) *.linkinfo
-
diff --git a/lib/gpu/Makefile.serial b/lib/gpu/Makefile.serial
index 82d10deea2..d24b03f8d6 100644
--- a/lib/gpu/Makefile.serial
+++ b/lib/gpu/Makefile.serial
@@ -66,7 +66,8 @@ LIB_DIR = ./
 AR = ar
 BSH = /bin/sh
 
-CUDPP_OPT = -DUSE_CUDPP -Icudpp_mini
+# GPU binning not recommended for most modern GPUs
+CUDPP_OPT = #-DUSE_CUDPP -Icudpp_mini
 
 include Nvidia.makefile
 
diff --git a/lib/gpu/Makefile.turing b/lib/gpu/Makefile.turing
index abc9657219..390de9c558 100644
--- a/lib/gpu/Makefile.turing
+++ b/lib/gpu/Makefile.turing
@@ -16,6 +16,7 @@ LIB_DIR = .
 AR = ar
 BSH = /bin/sh
 
+# GPU binning not recommended with most modern GPUs
 CUDPP_OPT = #-DUSE_CUDPP -Icudpp_mini
 
 include Nvidia.makefile
diff --git a/lib/gpu/Nvidia.makefile b/lib/gpu/Nvidia.makefile
index 6716388562..d3275b890f 100644
--- a/lib/gpu/Nvidia.makefile
+++ b/lib/gpu/Nvidia.makefile
@@ -1,6 +1,7 @@
 # Headers for Geryon
 UCL_H  = $(wildcard ./geryon/ucl*.h)
-NVD_H  = $(wildcard ./geryon/nvd*.h) $(UCL_H) lal_preprocessor.h
+NVD_H  = $(wildcard ./geryon/nvd*.h) $(UCL_H) lal_preprocessor.h \
+         lal_pre_cuda_hip.h
 ALL_H  =  $(NVD_H) $(wildcard ./lal_*.h)
 
 # Source files
@@ -39,17 +40,21 @@ BIN2C = $(CUDA_HOME)/bin/bin2c
 
 # device code compilation
 
-$(OBJ_DIR)/pppm_f.cubin: lal_pppm.cu lal_precision.h lal_preprocessor.h
+$(OBJ_DIR)/pppm_f.cubin: lal_pppm.cu lal_precision.h lal_preprocessor.h \
+                         lal_pre_cuda_hip.h
 	$(CUDA) --fatbin -DNV_KERNEL -Dgrdtyp=float -Dgrdtyp4=float4 -o $@ lal_pppm.cu
 
 $(OBJ_DIR)/pppm_f_cubin.h: $(OBJ_DIR)/pppm_f.cubin
 	$(BIN2C) -c -n pppm_f $(OBJ_DIR)/pppm_f.cubin > $(OBJ_DIR)/pppm_f_cubin.h
+	rm $(OBJ_DIR)/pppm_f.cubin
 
-$(OBJ_DIR)/pppm_d.cubin: lal_pppm.cu lal_precision.h lal_preprocessor.h
+$(OBJ_DIR)/pppm_d.cubin: lal_pppm.cu lal_precision.h lal_preprocessor.h \
+                         lal_pre_cuda_hip.h
 	$(CUDA) --fatbin -DNV_KERNEL -Dgrdtyp=double -Dgrdtyp4=double4 -o $@ lal_pppm.cu
 
 $(OBJ_DIR)/pppm_d_cubin.h: $(OBJ_DIR)/pppm_d.cubin
 	$(BIN2C) -c -n pppm_d $(OBJ_DIR)/pppm_d.cubin > $(OBJ_DIR)/pppm_d_cubin.h
+	rm $(OBJ_DIR)/pppm_d.cubin
 
 $(OBJ_DIR)/%_cubin.h: lal_%.cu  $(ALL_H)
 	$(CUDA) --fatbin -DNV_KERNEL -o $(OBJ_DIR)/$*.cubin $(OBJ_DIR)/lal_$*.cu
@@ -93,7 +98,7 @@ $(BIN_DIR)/nvc_get_devices: ./geryon/ucl_get_devices.cpp $(NVD_H)
 	$(CUDR) -o $@ ./geryon/ucl_get_devices.cpp -DUCL_CUDADR $(CUDA_LIB) -lcuda 
 
 clean:
-	-rm -f $(EXECS) $(GPU_LIB) $(OBJS) $(CUDPP) $(CUHS) *.linkinfo
+	-rm -f $(EXECS) $(GPU_LIB) $(OBJS) $(CUDPP) $(CUHS) *.cubin *.linkinfo
 
 veryclean: clean
 	-rm -rf *~ *.linkinfo
diff --git a/lib/gpu/Opencl.makefile b/lib/gpu/Opencl.makefile
index 996a564998..2ff98827d4 100644
--- a/lib/gpu/Opencl.makefile
+++ b/lib/gpu/Opencl.makefile
@@ -1,8 +1,15 @@
+# Common headers for kernels
+PRE1_H = lal_preprocessor.h lal_aux_fun1.h
+
 # Headers for Geryon
 UCL_H  = $(wildcard ./geryon/ucl*.h)
-OCL_H  = $(wildcard ./geryon/ocl*.h) $(UCL_H) lal_preprocessor.h
-PRE1_H = lal_preprocessor.h lal_aux_fun1.h
-ALL_H  =  $(OCL_H) $(wildcard ./lal_*.h)
+OCL_H  = $(wildcard ./geryon/ocl*.h) $(UCL_H) lal_precision.h
+
+# Headers for Host files
+HOST_H = lal_answer.h lal_atom.h lal_balance.h lal_base_atomic.h \
+         lal_base_charge.h lal_base_dipole.h lal_base_dpd.h \
+         lal_base_ellipsoid.h lal_base_three.h lal_device.h lal_neighbor.h \
+         lal_neighbor_shared.h lal_pre_ocl_config.h $(OCL_H)
 
 # Source files
 SRCS := $(wildcard ./lal_*.cpp)
@@ -28,12 +35,75 @@ OCL  = $(OCL_CPP) $(OCL_PREC) $(OCL_TUNE) -DUSE_OPENCL
 
 # device code compilation
 
+$(OBJ_DIR)/atom_cl.h: lal_atom.cu lal_preprocessor.h
+	$(BSH) ./geryon/file_to_cstr.sh atom lal_preprocessor.h lal_atom.cu $(OBJ_DIR)/atom_cl.h
+
+$(OBJ_DIR)/neighbor_cpu_cl.h: lal_neighbor_cpu.cu lal_preprocessor.h
+	$(BSH) ./geryon/file_to_cstr.sh neighbor_cpu lal_preprocessor.h lal_neighbor_cpu.cu $(OBJ_DIR)/neighbor_cpu_cl.h
+
+$(OBJ_DIR)/neighbor_gpu_cl.h: lal_neighbor_gpu.cu lal_preprocessor.h
+	$(BSH) ./geryon/file_to_cstr.sh neighbor_gpu lal_preprocessor.h lal_neighbor_gpu.cu $(OBJ_DIR)/neighbor_gpu_cl.h
+
+$(OBJ_DIR)/device_cl.h: lal_device.cu lal_preprocessor.h
+	$(BSH) ./geryon/file_to_cstr.sh device lal_preprocessor.h lal_device.cu $(OBJ_DIR)/device_cl.h
+
+$(OBJ_DIR)/pppm_cl.h: lal_pppm.cu lal_preprocessor.h
+	$(BSH) ./geryon/file_to_cstr.sh pppm lal_preprocessor.h lal_pppm.cu $(OBJ_DIR)/pppm_cl.h;
+
+$(OBJ_DIR)/ellipsoid_nbor_cl.h: lal_ellipsoid_nbor.cu lal_preprocessor.h
+	$(BSH) ./geryon/file_to_cstr.sh ellipsoid_nbor lal_preprocessor.h lal_ellipsoid_nbor.cu $(OBJ_DIR)/ellipsoid_nbor_cl.h
+
+$(OBJ_DIR)/gayberne_cl.h: lal_gayberne.cu $(PRE1_H) lal_ellipsoid_extra.h
+	$(BSH) ./geryon/file_to_cstr.sh gayberne $(PRE1_H) lal_ellipsoid_extra.h lal_gayberne.cu $(OBJ_DIR)/gayberne_cl.h;
+
+$(OBJ_DIR)/gayberne_lj_cl.h: lal_gayberne_lj.cu $(PRE1_H) lal_ellipsoid_extra.h
+	$(BSH) ./geryon/file_to_cstr.sh gayberne_lj $(PRE1_H) lal_ellipsoid_extra.h lal_gayberne_lj.cu $(OBJ_DIR)/gayberne_lj_cl.h;
+
+$(OBJ_DIR)/re_squared_cl.h: lal_re_squared.cu $(PRE1_H) lal_ellipsoid_extra.h
+	$(BSH) ./geryon/file_to_cstr.sh re_squared $(PRE1_H) lal_ellipsoid_extra.h lal_re_squared.cu $(OBJ_DIR)/re_squared_cl.h;
+
+$(OBJ_DIR)/re_squared_lj_cl.h: lal_re_squared_lj.cu $(PRE1_H) lal_ellipsoid_extra.h
+	$(BSH) ./geryon/file_to_cstr.sh re_squared_lj $(PRE1_H) lal_ellipsoid_extra.h lal_re_squared_lj.cu $(OBJ_DIR)/re_squared_lj_cl.h;
+
+$(OBJ_DIR)/tersoff_cl.h: lal_tersoff.cu $(PRE1_H) lal_tersoff_extra.h
+	$(BSH) ./geryon/file_to_cstr.sh tersoff $(PRE1_H) lal_tersoff_extra.h lal_tersoff.cu $(OBJ_DIR)/tersoff_cl.h;
+
+$(OBJ_DIR)/tersoff_mod_cl.h: lal_tersoff_mod.cu $(PRE1_H) lal_tersoff_mod_extra.h
+	$(BSH) ./geryon/file_to_cstr.sh tersoff_mod $(PRE1_H) lal_tersoff_mod_extra.h lal_tersoff_mod.cu $(OBJ_DIR)/tersoff_mod_cl.h;
+
+$(OBJ_DIR)/tersoff_zbl_cl.h: lal_tersoff_zbl.cu $(PRE1_H) lal_tersoff_zbl_extra.h
+	$(BSH) ./geryon/file_to_cstr.sh tersoff_zbl $(PRE1_H) lal_tersoff_zbl_extra.h lal_tersoff_zbl.cu $(OBJ_DIR)/tersoff_zbl_cl.h;
+
 $(OBJ_DIR)/%_cl.h: lal_%.cu $(PRE1_H)
 	$(BSH) ./geryon/file_to_cstr.sh $* $(PRE1_H) $< $@;
 
 # host code compilation
 
-$(OBJ_DIR)/lal_%.o: lal_%.cpp $(KERS)
+$(OBJ_DIR)/lal_answer.o: lal_answer.cpp $(HOST_H)
+	$(OCL) -o $@ -c lal_answer.cpp -I$(OBJ_DIR)
+
+$(OBJ_DIR)/lal_dpd_tstat_ext.o: lal_dpd_tstat_ext.cpp lal_dpd.h $(HOST_H)
+	$(OCL) -o $@ -c lal_dpd_tstat_ext.cpp -I$(OBJ_DIR)
+
+$(OBJ_DIR)/lal_eam_alloy_ext.o: lal_eam_alloy_ext.cpp lal_eam.h $(HOST_H)
+	$(OCL) -o $@ -c lal_eam_alloy_ext.cpp -I$(OBJ_DIR)
+
+$(OBJ_DIR)/lal_eam_fs_ext.o: lal_eam_fs_ext.cpp lal_eam.h $(HOST_H)
+	$(OCL) -o $@ -c lal_eam_fs_ext.cpp -I$(OBJ_DIR)
+
+$(OBJ_DIR)/lal_neighbor.o: lal_neighbor.cpp $(HOST_H)
+	$(OCL) -o $@ -c lal_neighbor.cpp -I$(OBJ_DIR)
+
+$(OBJ_DIR)/lal_neighbor_shared.o: lal_neighbor_shared.cpp $(HOST_H)
+	$(OCL) -o $@ -c lal_neighbor_shared.cpp -I$(OBJ_DIR)
+
+$(OBJ_DIR)/lal_%_ext.o: lal_%_ext.cpp lal_%.h $(HOST_H)
+	$(OCL) -o $@ -c $< -I$(OBJ_DIR)
+
+$(OBJ_DIR)/lal_base_%.o: lal_base_%.cpp $(HOST_H)
+	$(OCL) -o $@ -c $< -I$(OBJ_DIR)
+
+$(OBJ_DIR)/lal_%.o: lal_%.cpp %_cl.h $(HOST_H)
 	$(OCL) -o $@ -c $< -I$(OBJ_DIR)
 
 $(BIN_DIR)/ocl_get_devices: ./geryon/ucl_get_devices.cpp $(OCL_H)
diff --git a/lib/gpu/README b/lib/gpu/README
index dfa8dcf7ff..eb22839a59 100644
--- a/lib/gpu/README
+++ b/lib/gpu/README
@@ -1,21 +1,112 @@
                   --------------------------------
                      LAMMPS ACCELERATOR LIBRARY
                   --------------------------------
-                     
+
                        W. Michael Brown (ORNL)
                         Trung Dac Nguyen (ORNL/Northwestern)
-                          Peng Wang (NVIDIA)
+                        Nitin Dhamankar (Intel)
                        Axel Kohlmeyer (Temple)
+                          Peng Wang (NVIDIA)
+                        Anders Hafreager (UiO)
+                          V. Nikolskiy (HSE)
+                   Maurice de Koning (Unicamp/Brazil)
+                  Rodolfo Paula Leite (Unicamp/Brazil)
                          Steve Plimpton (SNL)
                         Inderaj Bains (NVIDIA)
 
--------------------------------------------------------------------
 
-This directory has source files to build a library that LAMMPS
-links against when using the GPU package.
+------------------------------------------------------------------------------
 
-This library must be built with a C++ compiler, before LAMMPS is
-built, so LAMMPS can link against it.
+This directory has source files to build a library that LAMMPS links against
+when using the GPU package.
+
+This library must be built with a C++ compiler along with CUDA, HIP, or OpenCL
+before LAMMPS is built, so LAMMPS can link against it.
+
+This library, libgpu.a, provides routines for acceleration of certain
+LAMMPS styles and neighbor list builds using CUDA, OpenCL, or ROCm HIP.
+
+Pair styles supported by this library are marked in the list of Pair style
+potentials with a "g". See the online version at:
+
+https://lammps.sandia.gov/doc/Commands_pair.html
+
+In addition the (plain) pppm kspace style is supported as well.
+
+------------------------------------------------------------------------------
+                              DEVICE QUERY
+------------------------------------------------------------------------------
+The gpu library includes binaries to check for available GPUs and their
+properties. It is a good idea to run this on first use to make sure the
+system and build is setup properly. Additionally, the GPU numbering for
+specific selection of devices should be taking from this output. The GPU
+library may split some accelerators into separate virtual accelerators for
+efficient use with MPI.
+
+After building the GPU library, for OpenCL:
+  ./ocl_get_devices
+for CUDA:
+  ./nvc_get_devices
+and for ROCm HIP:
+  ./hip_get_devices
+
+------------------------------------------------------------------------------
+                              QUICK START
+------------------------------------------------------------------------------
+OpenCL: Mac without MPI:
+  make -f Makefile.mac_opencl -j; cd ../../src/; make mpi-stubs
+  make g++_serial -j
+  ./lmp_g++_serial -in ../bench/in.lj -log none -sf gpu
+
+OpenCL: Mac with MPI:
+  make -f Makefile.mac_opencl_mpi -j; cd ../../src/; make g++_openmpi -j
+  mpirun -np $NUM_MPI ./lmp_g++_openmpi -in ../bench/in.lj -log none -sf gpu
+
+OpenCL: Linux with Intel oneAPI:
+  make -f Makefile.oneapi -j; cd ../../src; make oneapi -j
+  export OMP_NUM_THREADS=$NUM_THREADS
+  mpirun -np $NUM_MPI ./lmp_oneapi -in ../bench/in.lj -log none -sf gpu
+
+OpenCL: Linux with MPI:
+  make -f Makefile.linux_opencl -j; cd ../../src; make omp -j
+  export OMP_NUM_THREADS=$NUM_THREADS
+  mpirun -np $NUM_MPI ./lmp_omp -in ../bench/in.lj -log none -sf gpu
+
+NVIDIA CUDA:
+  make -f Makefile.cuda_mps -j; cd ../../src; make omp -j
+  export CUDA_MPS_LOG_DIRECTORY=/tmp; export CUDA_MPS_PIPE_DIRECTORY=/tmp
+  nvidia-smi -i 0 -c EXCLUSIVE_PROCESS
+  export OMP_NUM_THREADS=$NUM_THREADS
+  mpirun -np $NUM_MPI ./lmp_omp -in ../bench/in.lj -log none -sf gpu
+  echo quit | /usr/bin/nvidia-cuda-mps-control
+
+AMD HIP:
+  make -f Makefile.hip -j; cd ../../src; make omp -j
+  export OMP_NUM_THREADS=$NUM_THREADS
+  mpirun -np $NUM_MPI ./lmp_omp -in ../bench/in.lj -log none -sf gpu
+
+------------------------------------------------------------------------------
+                 Installing oneAPI, OpenCl, CUDA, or ROCm
+------------------------------------------------------------------------------
+The easiest approach is to use the linux package manger to perform the
+installation from Intel, NVIDIA, etc. repositories. All are available for
+free. The oneAPI installation includes Intel optimized MPI and C++ compilers,
+along with many libraries. Alternatively, Intel OpenCL can also be installed
+separately from the Intel repository.
+
+NOTE: Installation of the CUDA SDK is not required, only the CUDA toolkit.
+
+See:
+
+https://software.intel.com/content/www/us/en/develop/tools/oneapi/hpc-toolkit.html
+
+https://docs.nvidia.com/cuda/cuda-installation-guide-linux/index.html
+
+https://github.com/RadeonOpenCompute/ROCm
+
+------------------------------------------------------------------------------
+                              Build Intro
+------------------------------------------------------------------------------
 
 You can type "make lib-gpu" from the src directory to see help on how
 to build this library via make commands, or you can do the same thing
@@ -25,13 +116,13 @@ do it manually by following the instructions below.
 Build the library using one of the provided Makefile.* files or create
 your own, specific to your compiler and system.  For example:
 
-make -f Makefile.linux
+make -f Makefile.linux_opencl
 
 When you are done building this library, two files should
 exist in this directory:
 
-libgpu.a		the library LAMMPS will link against
-Makefile.lammps		settings the LAMMPS Makefile will import
+libgpu.a                the library LAMMPS will link against
+Makefile.lammps         settings the LAMMPS Makefile will import
 
 Makefile.lammps is created by the make command, by copying one of the
 Makefile.lammps.* files.  See the EXTRAMAKE setting at the top of the
@@ -45,77 +136,52 @@ IMPORTANT: If you re-build the library, e.g. for a different precision
 Makefile.linux clean, to insure all previous derived files are removed
 before the new build is done.
 
-Makefile.lammps has settings for 3 variables:
-
-user-gpu_SYSINC = leave blank for this package
-user-gpu_SYSLIB = CUDA libraries needed by this package
-user-gpu_SYSPATH = path(s) to where those libraries are
-
-Because you have the CUDA compilers on your system, you should have
-the needed libraries.  If the CUDA development tools were installed
-in the standard manner, the settings in the Makefile.lammps.standard
-file should work.
-
--------------------------------------------------------------------
-
-                          GENERAL NOTES
-                  --------------------------------
-                          
-This library, libgpu.a, provides routines for GPU acceleration
-of certain LAMMPS styles and neighbor list builds. Compilation of this 
-library requires installing the CUDA GPU driver and CUDA toolkit for
-your operating system. Installation of the CUDA SDK is not necessary.
-In addition to the LAMMPS library, the binary nvc_get_devices will also
-be built. This can be used to query the names and properties of GPU 
-devices on your system. A Makefile for OpenCL and ROCm HIP compilation
-is provided, but support for it is not currently provided by the developers.
-Details of the implementation are provided in:
-
-----
-
-Brown, W.M., Wang, P. Plimpton, S.J., Tharrington, A.N. Implementing 
-Molecular Dynamics on Hybrid High Performance Computers - Short Range 
-Forces. Computer Physics Communications. 2011. 182: p. 898-911. 
-
-and
-
-Brown, W.M., Kohlmeyer, A. Plimpton, S.J., Tharrington, A.N. Implementing 
-Molecular Dynamics on Hybrid High Performance Computers - Particle-Particle 
-Particle-Mesh. Computer Physics Communications. 2012. 183: p. 449-459. 
-
-and
-
-Brown, W.M., Masako, Y. Implementing Molecular Dynamics on Hybrid High 
-Performance Computers - Three-Body Potentials. Computer Physics Communications. 
-2013. 184: p. 2785–2793.
-
-----
-
-NOTE: Installation of the CUDA SDK is not required, only the CUDA
-toolkit itself or an OpenCL 1.2 compatible header and library.
-
-Pair styles supporting GPU acceleration this this library
-are marked in the list of Pair style potentials with a "g".
-See the online version at: https://lammps.sandia.gov/doc/Commands_pair.html
-
-In addition the (plain) pppm kspace style is supported as well.
+NOTE: The system-specific setting LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG,
+      or LAMMPS_SMALLSMALL if specified when building LAMMPS (i.e. in
+      src/MAKE/Makefile.foo) should be consistent with that specified
+      when building libgpu.a (i.e. by LMP_INC in the lib/gpu/Makefile.bar).
 
 
-                     MULTIPLE LAMMPS PROCESSES
-                  --------------------------------
-                     
-Multiple LAMMPS MPI processes can share GPUs on the system, but multiple
-GPUs cannot be utilized by a single MPI process. In many cases, the
-best performance will be obtained by running as many MPI processes as
-CPU cores available with the condition that the number of MPI processes
-is an integer multiple of the number of GPUs being used. See the 
-LAMMPS user manual for details on running with GPU acceleration.
+------------------------------------------------------------------------------
+                             PRECISION MODES
+------------------------------------------------------------------------------
+The GPU library supports 3 precision modes: single, double, and mixed, with
+the latter being the default for most Makefiles aside from Mac specific
+Makefiles due to the more restrictive nature of the Apple OpenCL for some
+devices.
+
+To specify the precision mode (output to the screen before LAMMPS runs for
+verification), set either CUDA_PRECISION, OCL_PREC, or HIP_PRECISION to one
+of -D_SINGLE_SINGLE, -D_DOUBLE_DOUBLE, or -D_SINGLE_DOUBLE.
+
+Some accelerators or OpenCL implementations only support single precision.
+This mode should be used with care and appropriate validation as the errors
+can scale with system size in this implementation. This can be useful for
+accelerating test runs when setting up a simulation for production runs on
+another machine. In the case where only single precision is supported, either
+LAMMPS must be compiled with -DFFT_SINGLE to use PPPM with GPU acceleration
+or GPU acceleration should be disabled for PPPM (e.g. suffix off or pair/only
+as described in the LAMMPS documentation).
 
 
-                    BUILDING AND PRECISION MODES
-                  --------------------------------
+------------------------------------------------------------------------------
+                             CUDA BUILD NOTES
+------------------------------------------------------------------------------
+NOTE: when compiling with CMake, all of the considerations listed below
+are considered within the CMake configuration process, so no separate
+compilation of the gpu library is required. Also this will build in support
+for all compute architecture that are supported by the CUDA toolkit version
+used to build the gpu library.
 
-To build, edit the CUDA_ARCH, CUDA_PRECISION, CUDA_HOME variables in one of 
+If you do not want to use a fat binary, that supports multiple CUDA
+architectures, the CUDA_ARCH must be set to match the GPU architecture. This
+is reported by nvc_get_devices executable created by the build process and
+a detailed list of GPU architectures and CUDA compatible GPUs can be found
+e.g. here: https://en.wikipedia.org/wiki/CUDA#GPUs_supported
+
+The CUDA_HOME variable should be set to the location of the CUDA toolkit.
+
+To build, edit the CUDA_ARCH, CUDA_PRECISION, CUDA_HOME variables in one of
 the Makefiles. CUDA_ARCH should be set based on the compute capability of
 your GPU. This can be verified by running the nvc_get_devices executable after
 the build is complete. Additionally, the GPU package must be installed and
@@ -123,82 +189,92 @@ compiled for LAMMPS. This may require editing the gpu_SYSPATH variable in the
 LAMMPS makefile.
 
 Please note that the GPU library accesses the CUDA driver library directly,
-so it needs to be linked not only to the CUDA runtime library (libcudart.so)
-that ships with the CUDA toolkit, but also with the CUDA driver library
-(libcuda.so) that ships with the Nvidia driver. If you are compiling LAMMPS
-on the head node of a GPU cluster, this library may not be installed,
-so you may need to copy it over from one of the compute nodes (best into
-this directory). Recent CUDA toolkits starting from CUDA 9 provide a dummy
-libcuda.so library (typically under $(CUDA_HOME)/lib64/stubs), that can be used for
-linking.
+so it needs to be linked with the CUDA driver library (libcuda.so) that ships
+with the Nvidia driver. If you are compiling LAMMPS on the head node of a GPU
+cluster, this library may not be installed, so you may need to copy it over
+from one of the compute nodes (best into this directory). Recent CUDA toolkits
+starting from CUDA 9 provide a dummy libcuda.so library (typically under
+$(CUDA_HOME)/lib64/stubs), that can be used for linking.
 
-The gpu library supports 3 precision modes as determined by 
-the CUDA_PRECISION variable:
+Best performance with the GPU library is typically with multiple MPI processes
+sharing the same GPU cards. For NVIDIA, this is most efficient with CUDA
+MPS enabled. To prevent runtime errors for GPUs configured in exclusive process
+mode with MPS, the GPU library should be build with either of the equivalent
+-DCUDA_MPS_SUPPORT or -DCUDA_PROXY flags.
 
-  CUDA_PRECISION = -D_SINGLE_SINGLE  # Single precision for all calculations
-  CUDA_PRECISION = -D_DOUBLE_DOUBLE  # Double precision for all calculations
-  CUDA_PRECISION = -D_SINGLE_DOUBLE  # Accumulation of forces, etc. in double
+------------------------------------------------------------------------------
+                             HIP BUILD NOTES
+------------------------------------------------------------------------------
 
-As of CUDA 7.5 only GPUs with compute capability 2.0 (Fermi) or newer are
-supported and as of CUDA 9.0 only compute capability 3.0 (Kepler) or newer
-are supported. There are some limitations of this library for GPUs older
-than that, which require additional preprocessor flag, and limit features,
-but they are kept for historical reasons. There is no value in trying to
-use those GPUs for production calculations.
-
-You have to make sure that you set a CUDA_ARCH line suitable for your
-hardware and CUDA toolkit version: e.g. -arch=sm_35 for Tesla K20 or K40
-or -arch=sm_52 GeForce GTX Titan X. A detailed list of GPU architectures
-and CUDA compatible GPUs can be found e.g. here: 
-https://en.wikipedia.org/wiki/CUDA#GPUs_supported
-
-NOTE: when compiling with CMake, all of the considerations listed below
-are considered within the CMake configuration process, so no separate 
-compilation of the gpu library is required. Also this will build in support
-for all compute architecture that are supported by the CUDA toolkit version
-used to build the gpu library.
-
-Please note the CUDA_CODE settings in Makefile.linux_multi, which allows
-to compile this library with support for multiple GPUs. This list can be
-extended for newer GPUs with newer CUDA toolkits and should allow to build
-a single GPU library compatible with all GPUs that are worth using for
-GPU acceleration and supported by the current CUDA toolkits and drivers.
-
-NOTE: The system-specific setting LAMMPS_SMALLBIG (default), LAMMPS_BIGBIG, 
-      or LAMMPS_SMALLSMALL if specified when building LAMMPS (i.e. in 
-      src/MAKE/Makefile.foo) should be consistent with that specified 
-      when building libgpu.a (i.e. by LMP_INC in the lib/gpu/Makefile.bar).
-
-                      BUILDING FOR HIP FRAMEWORK
-                   --------------------------------
-1. Install the latest ROCm framework (https://github.com/RadeonOpenCompute/ROCm).
-2. GPU sorting requires installing hipcub 
+1. GPU sorting requires installing hipcub
 (https://github.com/ROCmSoftwarePlatform/hipCUB). The HIP CUDA-backend
 additionally requires cub (https://nvlabs.github.io/cub). Download and
 extract the cub directory to lammps/lib/gpu/ or specify an appropriate
 path in lammps/lib/gpu/Makefile.hip.
-3. In Makefile.hip it is possible to specify the target platform via 
-export HIP_PLATFORM=hcc or HIP_PLATFORM=nvcc as well as the target 
-architecture (gfx803, gfx900, gfx906 etc.)
-4. If your MPI implementation does not support `mpicxx --showme` command,
+2. In Makefile.hip it is possible to specify the target platform via
+export HIP_PLATFORM=amd (ROCm >= 4.1), HIP_PLATFORM=hcc (ROCm <= 4.0)
+or HIP_PLATFORM=nvcc as well as the target architecture (gfx803, gfx900, gfx906 etc.)
+3. If your MPI implementation does not support `mpicxx --showme` command,
 it is required to specify the corresponding MPI compiler and linker flags
 in lammps/lib/gpu/Makefile.hip and in lammps/src/MAKE/OPTIONS/Makefile.hip.
-5. Building the GPU library (libgpu.a): 
-    cd lammps/lib/gpu; make -f Makefile.hip -j
-6. Building the LAMMPS executable (lmp_hip):
-    cd ../../src; make hip -j
 
-                      EXAMPLE CONVENTIONAL BUILD PROCESS
-                  --------------------------------
-                    
-cd ~/lammps/lib/gpu
-emacs Makefile.linux
-make -f Makefile.linux
-./nvc_get_devices
-cd ../../src
-emacs ./MAKE/Makefile.linux
-make yes-asphere
-make yes-kspace
-make yes-gpu
-make linux
+------------------------------------------------------------------------------
+                             OPENCL BUILD NOTES
+------------------------------------------------------------------------------
+If GERYON_NUMA_FISSION is defined at build time, LAMMPS will consider separate
+NUMA nodes on GPUs or accelerators as separate devices. For example, a 2-socket
+CPU would appear as two separate devices for OpenCL (and LAMMPS would require
+two MPI processes to use both sockets with the GPU library - each with its
+own device ID as output by ocl_get_devices).
 
+For a debug build, use "-DUCL_DEBUG -DGERYON_KERNEL_DUMP" and remove
+"-DUCL_NO_EXIT" and "-DMPI_GERYON" from the build options.
+
+------------------------------------------------------------------------------
+                   ALL PREPROCESSOR OPTIONS (For Advanced Users)
+------------------------------------------------------------------------------
+_SINGLE_SINGLE          Build library for single precision mode
+_SINGLE_DOUBLE          Build library for mixed precision mode
+_DOUBLE_DOUBLE          Build library for double precision mode
+CUDA_MPS_SUPPORT        Do not generate errors for exclusive mode for CUDA
+CUDA_PROXY              Same as above
+MPI_GERYON              Library should use MPI_Abort for unhandled errors
+GERYON_NUMA_FISSION     Accelerators with main memory NUMA are split into
+                        multiple virtual accelerators for each NUMA node
+LAL_USE_OMP=0           Disable OpenMP in lib, regardless of compiler setting
+LAL_USE_OMP_SIMD=0      Disable OpenMP SIMD in lib, regardless of compiler set
+GERYON_OCL_FLUSH        For OpenCL, flush queue after every enqueue
+LAL_NO_OCL_EV_JIT       Turn off JIT specialization for kernels in OpenCL
+LAL_USE_OLD_NEIGHBOR    Use old neighbor list algorithm
+USE_CUDPP               Enable GPU binning in neighbor builds (not recommended)
+USE_HIP_DEVICE_SORT     Enable GPU binning for HIP builds
+                        (only w/ LAL_USE_OLD_NEIGHBOR)
+LAL_NO_BLOCK_REDUCE     Use host for energy/virial accumulation
+LAL_OCL_EXTRA_ARGS      Supply extra args for OpenCL compiler delimited with :
+UCL_NO_EXIT             LAMMPS should handle errors instead of Geryon lib
+UCL_DEBUG               Debug build for Geryon
+GERYON_KERNEL_DUMP      Dump all compiled OpenCL programs with compiler
+                        flags and build logs
+GPU_CAST                Casting performed on GPU, untested recently
+THREE_CONCURRENT        Concurrent 3-body calcs in separate queues, untested
+
+
+------------------------------------------------------------------------------
+                           References for Details
+------------------------------------------------------------------------------
+
+Brown, W.M., Wang, P. Plimpton, S.J., Tharrington, A.N. Implementing
+Molecular Dynamics on Hybrid High Performance Computers - Short Range
+Forces. Computer Physics Communications. 2011. 182: p. 898-911.
+
+and
+
+Brown, W.M., Kohlmeyer, A. Plimpton, S.J., Tharrington, A.N. Implementing
+Molecular Dynamics on Hybrid High Performance Computers - Particle-Particle
+Particle-Mesh. Computer Physics Communications. 2012. 183: p. 449-459.
+
+and
+
+Brown, W.M., Masako, Y. Implementing Molecular Dynamics on Hybrid High
+Performance Computers - Three-Body Potentials. Computer Physics Communications.
+2013. 184: p. 2785–2793.
diff --git a/lib/gpu/geryon/hip_device.h b/lib/gpu/geryon/hip_device.h
index d2fb1919b7..d3917ed0cf 100644
--- a/lib/gpu/geryon/hip_device.h
+++ b/lib/gpu/geryon/hip_device.h
@@ -8,6 +8,9 @@
 #ifndef HIP_DEVICE
 #define HIP_DEVICE
 
+// workaround after GPU package Feb2021 update
+// todo: make new neighbor code work with HIP
+#define LAL_USE_OLD_NEIGHBOR
 
 #include <hip/hip_runtime.h>
 #include <unordered_map>
@@ -24,6 +27,8 @@ namespace ucl_hip {
 // --------------------------------------------------------------------------
 typedef hipStream_t command_queue;
 
+inline void ucl_flush(command_queue &cq) {}
+
 inline void ucl_sync(hipStream_t &stream) {
   CU_SAFE_CALL(hipStreamSynchronize(stream));
 }
@@ -39,8 +44,8 @@ struct NVDProperties {
   int maxThreadsPerBlock;
   int maxThreadsDim[3];
   int maxGridSize[3];
-  int sharedMemPerBlock;
-  int totalConstantMemory;
+  CUDA_INT_TYPE sharedMemPerBlock;
+  CUDA_INT_TYPE totalConstantMemory;
   int SIMDWidth;
   int memPitch;
   int regsPerBlock;
@@ -143,15 +148,26 @@ class UCL_Device {
   inline std::string device_type_name(const int i) { return "GPU"; }
 
   /// Get current device type (UCL_CPU, UCL_GPU, UCL_ACCELERATOR, UCL_DEFAULT)
-  inline int device_type() { return device_type(_device); }
+  inline enum UCL_DEVICE_TYPE device_type() { return device_type(_device); }
   /// Get device type (UCL_CPU, UCL_GPU, UCL_ACCELERATOR, UCL_DEFAULT)
-  inline int device_type(const int i) { return UCL_GPU; }
+  inline enum UCL_DEVICE_TYPE device_type(const int i) { return UCL_GPU; }
 
   /// Returns true if host memory is efficiently addressable from device
   inline bool shared_memory() { return shared_memory(_device); }
   /// Returns true if host memory is efficiently addressable from device
   inline bool shared_memory(const int i) { return device_type(i)==UCL_CPU; }
 
+  /// Returns preferred vector width
+  inline int preferred_fp32_width() { return preferred_fp32_width(_device); }
+  /// Returns preferred vector width
+  inline int preferred_fp32_width(const int i)
+    {return _properties[i].SIMDWidth;}
+  /// Returns preferred vector width
+  inline int preferred_fp64_width() { return preferred_fp64_width(_device); }
+  /// Returns preferred vector width
+  inline int preferred_fp64_width(const int i)
+    {return _properties[i].SIMDWidth;}
+
   /// Returns true if double precision is support for the current device
   inline bool double_precision() { return double_precision(_device); }
   /// Returns true if double precision is support for the device
@@ -215,7 +231,19 @@ class UCL_Device {
   /// Get the maximum number of threads per block
   inline size_t group_size(const int i)
     { return _properties[i].maxThreadsPerBlock; }
-
+  /// Get the maximum number of threads per block in dimension 'dim'
+  inline size_t group_size_dim(const int dim)
+    { return group_size_dim(_device, dim); }
+  /// Get the maximum number of threads per block in dimension 'dim'
+  inline size_t group_size_dim(const int i, const int dim)
+    { return _properties[i].maxThreadsDim[dim];}
+  
+  /// Get the shared local memory size in bytes
+  inline size_t slm_size() { return slm_size(_device); }
+  /// Get the shared local memory size in bytes
+  inline size_t slm_size(const int i)
+    { return _properties[i].sharedMemPerBlock; }
+ 
   /// Return the maximum memory pitch in bytes for current device
   inline size_t max_pitch() { return max_pitch(_device); }
   /// Return the maximum memory pitch in bytes
@@ -255,11 +283,20 @@ class UCL_Device {
   inline int max_sub_devices(const int i)
     { return 0; }
 
+  /// True if the device supports shuffle intrinsics
+  inline bool has_shuffle_support()
+    { return has_shuffle_support(_device); }
+  /// True if the device supports shuffle intrinsics
+  inline bool has_shuffle_support(const int i)
+    { return arch(i)>=3.0; }
+
   /// List all devices along with all properties
   inline void print_all(std::ostream &out);
 
-  /// Select the platform that has accelerators (for compatibility with OpenCL)
-  inline int set_platform_accelerator(int pid=-1) { return UCL_SUCCESS; }
+  /// For compatability with OCL API
+  inline int auto_set_platform(const enum UCL_DEVICE_TYPE type=UCL_GPU,
+			       const std::string vendor="")
+    { return set_platform(0); }
 
   inline int load_module(const void* program, hipModule_t& module, std::string *log=nullptr){
     auto it = _loaded_modules.emplace(program, hipModule_t());
@@ -328,32 +365,35 @@ UCL_Device::UCL_Device() {
     CU_SAFE_CALL_NS(hipDeviceGetName(namecstr,1024,dev));
     prop.name=namecstr;
 
-    CU_SAFE_CALL_NS(hipDeviceTotalMem(&prop.totalGlobalMem,dev));
-    CU_SAFE_CALL_NS(hipDeviceGetAttribute(&prop.multiProcessorCount, hipDeviceAttributeMultiprocessorCount, dev));
+    hipDeviceProp_t hip_prop;
 
-    CU_SAFE_CALL_NS(hipDeviceGetAttribute(&prop.maxThreadsPerBlock, hipDeviceAttributeMaxThreadsPerBlock, dev));
-    CU_SAFE_CALL_NS(hipDeviceGetAttribute(&prop.maxThreadsDim[0], hipDeviceAttributeMaxBlockDimX, dev));
-    CU_SAFE_CALL_NS(hipDeviceGetAttribute(&prop.maxThreadsDim[1], hipDeviceAttributeMaxBlockDimY, dev));
-    CU_SAFE_CALL_NS(hipDeviceGetAttribute(&prop.maxThreadsDim[2], hipDeviceAttributeMaxBlockDimZ, dev));
-    CU_SAFE_CALL_NS(hipDeviceGetAttribute(&prop.maxGridSize[0], hipDeviceAttributeMaxGridDimX, dev));
-    CU_SAFE_CALL_NS(hipDeviceGetAttribute(&prop.maxGridSize[1], hipDeviceAttributeMaxGridDimY, dev));
-    CU_SAFE_CALL_NS(hipDeviceGetAttribute(&prop.maxGridSize[2], hipDeviceAttributeMaxGridDimZ, dev));
-    CU_SAFE_CALL_NS(hipDeviceGetAttribute(&prop.sharedMemPerBlock, hipDeviceAttributeMaxSharedMemoryPerBlock, dev));
-    CU_SAFE_CALL_NS(hipDeviceGetAttribute(&prop.totalConstantMemory, hipDeviceAttributeTotalConstantMemory, dev));
-    CU_SAFE_CALL_NS(hipDeviceGetAttribute(&prop.SIMDWidth, hipDeviceAttributeWarpSize, dev));
+    CU_SAFE_CALL_NS(hipGetDeviceProperties(&hip_prop,dev));
+
+    prop.totalGlobalMem = hip_prop.totalGlobalMem;
+    prop.multiProcessorCount = hip_prop.multiProcessorCount;
+    prop.maxThreadsPerBlock = hip_prop.maxThreadsPerBlock;
+    prop.maxThreadsDim[0] = hip_prop.maxThreadsDim[0];
+    prop.maxThreadsDim[1] = hip_prop.maxThreadsDim[1];
+    prop.maxThreadsDim[2] = hip_prop.maxThreadsDim[2];
+    prop.maxGridSize[0] = hip_prop.maxGridSize[0];
+    prop.maxGridSize[1] = hip_prop.maxGridSize[1];
+    prop.maxGridSize[2] = hip_prop.maxGridSize[2];
+    prop.sharedMemPerBlock = hip_prop.sharedMemPerBlock;
+    prop.totalConstantMemory = hip_prop.totalConstMem;
+    prop.SIMDWidth = hip_prop.warpSize;
+    prop.regsPerBlock = hip_prop.regsPerBlock;
+    prop.clockRate = hip_prop.clockRate;
+    prop.computeMode = hip_prop.computeMode;
     //CU_SAFE_CALL_NS(hipDeviceGetAttribute(&prop.memPitch, CU_DEVICE_ATTRIBUTE_MAX_PITCH, dev));
-    CU_SAFE_CALL_NS(hipDeviceGetAttribute(&prop.regsPerBlock, hipDeviceAttributeMaxRegistersPerBlock, dev));
-    CU_SAFE_CALL_NS(hipDeviceGetAttribute(&prop.clockRate, hipDeviceAttributeClockRate, dev));
     //CU_SAFE_CALL_NS(hipDeviceGetAttribute(&prop.textureAlign, CU_DEVICE_ATTRIBUTE_TEXTURE_ALIGNMENT, dev));
 
     //#if CUDA_VERSION >= 2020
     //CU_SAFE_CALL_NS(hipDeviceGetAttribute(&prop.kernelExecTimeoutEnabled, CU_DEVICE_ATTRIBUTE_KERNEL_EXEC_TIMEOUT,dev));
     CU_SAFE_CALL_NS(hipDeviceGetAttribute(&prop.integrated, hipDeviceAttributeIntegrated, dev));
     //CU_SAFE_CALL_NS(hipDeviceGetAttribute(&prop.canMapHostMemory, CU_DEVICE_ATTRIBUTE_CAN_MAP_HOST_MEMORY, dev));
-    CU_SAFE_CALL_NS(hipDeviceGetAttribute(&prop.computeMode, hipDeviceAttributeComputeMode,dev));
     //#endif
     //#if CUDA_VERSION >= 3010
-    CU_SAFE_CALL_NS(hipDeviceGetAttribute(&prop.concurrentKernels, hipDeviceAttributeConcurrentKernels, dev));
+    prop.concurrentKernels = hip_prop.concurrentKernels;
     //CU_SAFE_CALL_NS(hipDeviceGetAttribute(&prop.ECCEnabled, CU_DEVICE_ATTRIBUTE_ECC_ENABLED, dev));
     //#endif
 
diff --git a/lib/gpu/geryon/hip_kernel.h b/lib/gpu/geryon/hip_kernel.h
index c5014b52e7..fbb08e12b1 100644
--- a/lib/gpu/geryon/hip_kernel.h
+++ b/lib/gpu/geryon/hip_kernel.h
@@ -14,6 +14,7 @@
 #include <fstream>
 #include <string>
 #include <iostream>
+#include <cstdio>
 
 namespace ucl_hip {
 
@@ -64,15 +65,19 @@ class UCL_Program {
   }
 
   /// Load a program from a string and compile with flags
-  inline int load_string(const void *program, const char *flags="", std::string *log=nullptr) {
+  inline int load_string(const void *program, const char *flags="", std::string *log=nullptr, FILE* foutput=nullptr) {
     return _device_ptr->load_module(program, _module, log);
   }
 
+  /// Return the default command queue/stream associated with this data
+  inline hipStream_t & cq() { return _cq; }
+
   friend class UCL_Kernel;
  private:
   hipModule_t _module;
   hipStream_t _cq;
   friend class UCL_Texture;
+  friend class UCL_Const;
 };
 
 /// Class for dealing with CUDA Driver kernels
diff --git a/lib/gpu/geryon/hip_texture.h b/lib/gpu/geryon/hip_texture.h
index ae16bee900..9117adc879 100644
--- a/lib/gpu/geryon/hip_texture.h
+++ b/lib/gpu/geryon/hip_texture.h
@@ -107,6 +107,37 @@ class UCL_Texture {
   }
 };
 
+/// Class storing a const global memory reference
+class UCL_Const {
+ public:
+  UCL_Const() {}
+  ~UCL_Const() {}
+  /// Construct with a specified global reference
+  inline UCL_Const(UCL_Program &prog, const char *global_name)
+    { get_global(prog,global_name); }
+  /// Set the global reference for this object
+  inline void get_global(UCL_Program &prog, const char *global_name) {
+    _cq=prog.cq();
+    CU_SAFE_CALL(hipModuleGetGlobal(&_global, &_global_bytes, prog._module,
+				    global_name)); 
+  }
+  /// Copy from array on host to const memory
+  template <class numtyp>
+  inline void update_device(UCL_H_Vec<numtyp> &src, const int numel) {
+    CU_SAFE_CALL(hipMemcpyHtoDAsync(_global, src.begin(), numel*sizeof(numtyp),
+				    _cq));
+  }
+  /// Get device ptr associated with object
+  inline const void* begin() const { return &_global; }
+  inline void clear() {}
+
+ private:
+  hipStream_t _cq;
+  void* _global;
+  size_t _global_bytes;
+  friend class UCL_Kernel;
+};
+
 } // namespace
 
 #endif
diff --git a/lib/gpu/geryon/nvd_device.h b/lib/gpu/geryon/nvd_device.h
index 42f176bcbf..87d5faaf48 100644
--- a/lib/gpu/geryon/nvd_device.h
+++ b/lib/gpu/geryon/nvd_device.h
@@ -24,6 +24,10 @@
 #ifndef NVD_DEVICE
 #define NVD_DEVICE
 
+// workaround after GPU package Feb2021 update
+// todo: make new neighbor code work with CUDA
+#define LAL_USE_OLD_NEIGHBOR
+
 #include <string>
 #include <vector>
 #include <iostream>
@@ -37,6 +41,8 @@ namespace ucl_cudadr {
 // --------------------------------------------------------------------------
 typedef CUstream command_queue;
 
+inline void ucl_flush(command_queue &cq) {}
+
 inline void ucl_sync(CUstream &stream) {
   CU_SAFE_CALL(cuStreamSynchronize(stream));
 }
@@ -156,15 +162,26 @@ class UCL_Device {
   inline std::string device_type_name(const int i) { return "GPU"; }
 
   /// Get current device type (UCL_CPU, UCL_GPU, UCL_ACCELERATOR, UCL_DEFAULT)
-  inline int device_type() { return device_type(_device); }
+  inline enum UCL_DEVICE_TYPE device_type() { return device_type(_device); }
   /// Get device type (UCL_CPU, UCL_GPU, UCL_ACCELERATOR, UCL_DEFAULT)
-  inline int device_type(const int i) { return UCL_GPU; }
+  inline enum UCL_DEVICE_TYPE device_type(const int i) { return UCL_GPU; }
 
   /// Returns true if host memory is efficiently addressable from device
   inline bool shared_memory() { return shared_memory(_device); }
   /// Returns true if host memory is efficiently addressable from device
   inline bool shared_memory(const int i) { return device_type(i)==UCL_CPU; }
 
+  /// Returns preferred vector width
+  inline int preferred_fp32_width() { return preferred_fp32_width(_device); }
+  /// Returns preferred vector width
+  inline int preferred_fp32_width(const int i)
+    {return _properties[i].SIMDWidth;}
+  /// Returns preferred vector width
+  inline int preferred_fp64_width() { return preferred_fp64_width(_device); }
+  /// Returns preferred vector width
+  inline int preferred_fp64_width(const int i)
+    {return _properties[i].SIMDWidth;}
+
   /// Returns true if double precision is support for the current device
   inline bool double_precision() { return double_precision(_device); }
   /// Returns true if double precision is support for the device
@@ -228,6 +245,18 @@ class UCL_Device {
   /// Get the maximum number of threads per block
   inline size_t group_size(const int i)
     { return _properties[i].maxThreadsPerBlock; }
+  /// Get the maximum number of threads per block in dimension 'dim'
+  inline size_t group_size_dim(const int dim)
+    { return group_size_dim(_device, dim); }
+  /// Get the maximum number of threads per block in dimension 'dim'
+  inline size_t group_size_dim(const int i, const int dim)
+    { return _properties[i].maxThreadsDim[dim]; }
+  
+  /// Get the shared local memory size in bytes
+  inline size_t slm_size() { return slm_size(_device); }
+  /// Get the shared local memory size in bytes
+  inline size_t slm_size(const int i)
+    { return _properties[i].sharedMemPerBlock; }
 
   /// Return the maximum memory pitch in bytes for current device
   inline size_t max_pitch() { return max_pitch(_device); }
@@ -268,11 +297,22 @@ class UCL_Device {
   inline int max_sub_devices(const int i)
     { return 0; }
 
+  /// True if the device supports shuffle intrinsics
+  inline bool has_shuffle_support()
+    { return has_shuffle_support(_device); }
+  /// True if the device supports shuffle intrinsics
+  inline bool has_shuffle_support(const int i)
+    { return arch(i)>=3.0; }
+
   /// List all devices along with all properties
   inline void print_all(std::ostream &out);
 
-  /// Select the platform that has accelerators (for compatibility with OpenCL)
-  inline int set_platform_accelerator(int pid=-1) { return UCL_SUCCESS; }
+  /// For compatability with OCL API
+  inline int auto_set_platform(const enum UCL_DEVICE_TYPE type=UCL_GPU,
+			       const std::string vendor="",
+			       const int ndevices=-1,
+			       const int first_device=-1)
+    { return set_platform(0); }
 
  private:
   int _device, _num_devices;
diff --git a/lib/gpu/geryon/nvd_kernel.h b/lib/gpu/geryon/nvd_kernel.h
index d74b0e2dc1..c31b8cdf9b 100644
--- a/lib/gpu/geryon/nvd_kernel.h
+++ b/lib/gpu/geryon/nvd_kernel.h
@@ -26,6 +26,7 @@
 
 #include "nvd_device.h"
 #include <fstream>
+#include <cstdio>
 
 namespace ucl_cudadr {
 
@@ -77,7 +78,7 @@ class UCL_Program {
 
   /// Load a program from a string and compile with flags
   inline int load_string(const void *program, const char *flags="",
-                         std::string *log=nullptr) {
+                         std::string *log=nullptr, FILE* foutput=nullptr) {
     if (std::string(flags)=="BINARY")
       return load_binary((const char *)program);
     const unsigned int num_opts=2;
@@ -100,12 +101,25 @@ class UCL_Program {
 
     if (err != CUDA_SUCCESS) {
       #ifndef UCL_NO_EXIT
-      std::cerr << std::endl
+      std::cerr << std::endl << std::endl
                 << "----------------------------------------------------------\n"
                 << " UCL Error: Error compiling PTX Program...\n"
                 << "----------------------------------------------------------\n";
-      std::cerr << log << std::endl;
+      std::cerr << log << std::endl
+                << "----------------------------------------------------------\n\n";
       #endif
+      if (foutput != NULL) {
+	fprintf(foutput,"\n\n");
+	fprintf(foutput,
+		"----------------------------------------------------------\n");
+	fprintf(foutput," UCL Error: Error compiling PTX Program...\n");
+	fprintf(foutput,
+		"----------------------------------------------------------\n");
+	fprintf(foutput,"%s\n",log);
+	fprintf(foutput,
+		"----------------------------------------------------------\n");
+	fprintf(foutput,"\n\n");
+      }
       return UCL_COMPILE_ERROR;
     }
 
@@ -139,11 +153,15 @@ class UCL_Program {
     return UCL_SUCCESS;
   }
 
+  /// Return the default command queue/stream associated with this data
+  inline command_queue & cq() { return _cq; }
+
   friend class UCL_Kernel;
  private:
   CUmodule _module;
   CUstream _cq;
   friend class UCL_Texture;
+  friend class UCL_Const;
 };
 
 /// Class for dealing with CUDA Driver kernels
diff --git a/lib/gpu/geryon/nvd_texture.h b/lib/gpu/geryon/nvd_texture.h
index c766af826c..65f4ad9ef5 100644
--- a/lib/gpu/geryon/nvd_texture.h
+++ b/lib/gpu/geryon/nvd_texture.h
@@ -38,8 +38,11 @@ class UCL_Texture {
   inline UCL_Texture(UCL_Program &prog, const char *texture_name)
     { get_texture(prog,texture_name); }
   /// Set the texture reference for this object
-  inline void get_texture(UCL_Program &prog, const char *texture_name)
-    { CU_SAFE_CALL(cuModuleGetTexRef(&_tex, prog._module, texture_name)); }
+  inline void get_texture(UCL_Program &prog, const char *texture_name) {
+    #if (CUDA_VERSION < 11000)
+    CU_SAFE_CALL(cuModuleGetTexRef(&_tex, prog._module, texture_name));
+    #endif
+  }
 
   /// Bind a float array where each fetch grabs a vector of length numel
   template<class numtyp>
@@ -72,11 +75,14 @@ class UCL_Texture {
   }
 
  private:
+  #if (CUDA_VERSION < 11000)
   CUtexref _tex;
+  #endif
   friend class UCL_Kernel;
 
   template<class mat_typ>
   inline void _bind_float(mat_typ &vec, const unsigned numel) {
+    #if (CUDA_VERSION < 11000)
     #ifdef UCL_DEBUG
     assert(numel!=0 && numel<5);
     #endif
@@ -90,10 +96,42 @@ class UCL_Texture {
       else
         CU_SAFE_CALL(cuTexRefSetFormat(_tex,CU_AD_FORMAT_SIGNED_INT32,numel*2));
     }
+    #endif
   }
 
 };
 
+/// Class storing a const global memory reference
+class UCL_Const {
+ public:
+  UCL_Const() {}
+  ~UCL_Const() {}
+  /// Construct with a specified global reference
+  inline UCL_Const(UCL_Program &prog, const char *global_name)
+    { get_global(prog,global_name); }
+  /// Set the global reference for this object
+  inline void get_global(UCL_Program &prog, const char *global_name) {
+    _cq=prog.cq();
+    CU_SAFE_CALL(cuModuleGetGlobal(&_global, &_global_bytes, prog._module,
+				   global_name)); 
+  }
+  /// Copy from array on host to const memory
+  template <class numtyp>
+  inline void update_device(UCL_H_Vec<numtyp> &src, const int numel) {
+    CU_SAFE_CALL(cuMemcpyHtoDAsync(_global, src.begin(), numel*sizeof(numtyp),
+				   _cq));
+  }
+  /// Get device ptr associated with object
+  inline const CUdeviceptr * begin() const { return &_global; }
+  inline void clear() {}
+
+ private:
+  CUstream _cq;
+  CUdeviceptr _global;
+  size_t _global_bytes;
+  friend class UCL_Kernel;
+};
+
 } // namespace
 
 #endif
diff --git a/lib/gpu/geryon/ocl_device.h b/lib/gpu/geryon/ocl_device.h
index de4def0bc1..435ee24dd3 100644
--- a/lib/gpu/geryon/ocl_device.h
+++ b/lib/gpu/geryon/ocl_device.h
@@ -28,12 +28,8 @@
 #include <vector>
 #include <iostream>
 
-/* We default to OpenCL 1.2 as target version for now as
- * there are known issues with OpenCL 2.0 and later.
- * This is also to silence warnings from generic OpenCL headers */
-
-#if !defined(CL_TARGET_OPENCL_VERSION)
-#define CL_TARGET_OPENCL_VERSION 120
+#ifndef CL_TARGET_OPENCL_VERSION
+#define CL_TARGET_OPENCL_VERSION 210
 #endif
 
 #ifdef __APPLE__
@@ -55,17 +51,36 @@ namespace ucl_opencl {
 typedef cl_command_queue command_queue;
 typedef cl_context context_type;
 
+inline void ucl_flush(command_queue &cq) { CL_SAFE_CALL(clFlush(cq)); }
+
 inline void ucl_sync(cl_command_queue &cq) {
   CL_SAFE_CALL(clFinish(cq));
 }
 
-inline bool _shared_mem_device(cl_device_type &device_type) {
+#if defined(GERYON_FORCE_SHARED_MAIN_MEM_ON)
+inline bool _shared_mem_device(cl_device_id &device) { return true; }
+#elif defined(GERYON_FORCE_SHARED_MAIN_MEM_OFF)
+inline bool _shared_mem_device(cl_device_id &device) { return false; }
+#else
+inline bool _shared_mem_device(cl_device_id &device) {
+  #ifdef CL_VERSION_1_2
+  cl_bool br;
+  CL_SAFE_CALL(clGetDeviceInfo(device, CL_DEVICE_HOST_UNIFIED_MEMORY,
+                               sizeof(cl_bool), &br,NULL));
+  return (br == CL_TRUE);
+  #else
+  cl_device_type device_type;
+  CL_SAFE_CALL(clGetDeviceInfo(device,CL_DEVICE_TYPE,
+			       sizeof(device_type),&device_type,NULL));
   return (device_type==CL_DEVICE_TYPE_CPU);
+  #endif
 }
+#endif
 
 struct OCLProperties {
   std::string name;
   cl_device_type device_type;
+  bool is_subdevice;
   cl_ulong global_mem;
   cl_ulong shared_mem;
   cl_ulong const_mem;
@@ -74,12 +89,16 @@ struct OCLProperties {
   size_t work_group_size;
   size_t work_item_size[3];
   bool double_precision;
+  int preferred_vector_width32, preferred_vector_width64;
   int alignment;
   size_t timer_resolution;
   bool ecc_support;
   std::string c_version;
   bool partition_equal, partition_counts, partition_affinity;
   cl_uint max_sub_devices;
+  int cl_device_version;
+  bool has_subgroup_support;
+  bool has_shuffle_support;
 };
 
 /// Class for looking at data parallel device properties
@@ -182,16 +201,27 @@ class UCL_Device {
   inline std::string device_type_name(const int i);
 
   /// Get current device type (UCL_CPU, UCL_GPU, UCL_ACCELERATOR, UCL_DEFAULT)
-  inline int device_type() { return device_type(_device); }
+  inline enum UCL_DEVICE_TYPE device_type() { return device_type(_device); }
   /// Get device type (UCL_CPU, UCL_GPU, UCL_ACCELERATOR, UCL_DEFAULT)
-  inline int device_type(const int i);
+  inline enum UCL_DEVICE_TYPE device_type(const int i);
 
   /// Returns true if host memory is efficiently addressable from device
   inline bool shared_memory() { return shared_memory(_device); }
   /// Returns true if host memory is efficiently addressable from device
   inline bool shared_memory(const int i)
-    { return _shared_mem_device(_properties[i].device_type); }
+    { return _shared_mem_device(_cl_devices[i]); }
 
+  /// Returns preferred vector width
+  inline int preferred_fp32_width() { return preferred_fp32_width(_device); }
+  /// Returns preferred vector width
+  inline int preferred_fp32_width(const int i)
+    {return _properties[i].preferred_vector_width32;}
+  /// Returns preferred vector width
+  inline int preferred_fp64_width() { return preferred_fp64_width(_device); }
+  /// Returns preferred vector width
+  inline int preferred_fp64_width(const int i)
+    {return _properties[i].preferred_vector_width64;}
+  
   /// Returns true if double precision is support for the current device
   inline bool double_precision() { return double_precision(_device); }
   /// Returns true if double precision is support for the device
@@ -242,6 +272,18 @@ class UCL_Device {
   /// Get the maximum number of threads per block
   inline size_t group_size(const int i)
     { return _properties[i].work_group_size; }
+  /// Get the maximum number of threads per block in dimension 'dim'
+  inline size_t group_size_dim(const int dim)
+    { return group_size_dim(_device, dim); }
+  /// Get the maximum number of threads per block in dimension 'dim'
+  inline size_t group_size_dim(const int i, const int dim)
+    { return _properties[i].work_item_size[dim]; }
+
+  /// Get the shared local memory size in bytes
+  inline size_t slm_size() { return slm_size(_device); }
+  /// Get the shared local memory size in bytes
+  inline size_t slm_size(const int i)
+    { return _properties[i].shared_mem; }
 
   /// Return the maximum memory pitch in bytes for current device
   inline size_t max_pitch() { return max_pitch(_device); }
@@ -256,6 +298,12 @@ class UCL_Device {
   inline bool sharing_supported(const int i)
     { return true; }
 
+  /// True if the device is a sub-device
+  inline bool is_subdevice()
+    { return is_subdevice(_device); }
+  /// True if the device is a sub-device
+  inline bool is_subdevice(const int i)
+    { return _properties[i].is_subdevice; }
   /// True if splitting device into equal subdevices supported
   inline bool fission_equal()
     { return fission_equal(_device); }
@@ -274,6 +322,18 @@ class UCL_Device {
   /// True if splitting device into subdevices by affinity domains supported
   inline bool fission_by_affinity(const int i)
     { return _properties[i].partition_affinity; }
+  /// True if the device has subgroup support
+  inline bool has_subgroup_support()
+    { return has_subgroup_support(_device); }
+  /// True if the device has subgroup support
+  inline bool has_subgroup_support(const int i)
+    { return _properties[i].has_subgroup_support; }
+  /// True if the device supports shuffle intrinsics
+  inline bool has_shuffle_support()
+    { return has_shuffle_support(_device); }
+  /// True if the device supports shuffle intrinsics
+  inline bool has_shuffle_support(const int i)
+    { return _properties[i].has_shuffle_support; }
 
   /// Maximum number of subdevices allowed from device fission
   inline int max_sub_devices()
@@ -281,6 +341,12 @@ class UCL_Device {
   /// Maximum number of subdevices allowed from device fission
   inline int max_sub_devices(const int i)
     { return _properties[i].max_sub_devices; }
+  /// OpenCL version supported by the device
+  inline int cl_device_version()
+    { return cl_device_version(_device); }
+  /// OpenCL version supported by the device
+  inline int cl_device_version(const int i)
+    { return _properties[i].cl_device_version; }
 
   /// List all devices along with all properties
   inline void print_all(std::ostream &out);
@@ -288,8 +354,14 @@ class UCL_Device {
   /// Return the OpenCL type for the device
   inline cl_device_id & cl_device() { return _cl_device; }
 
-  /// Select the platform that has accelerators
-  inline int set_platform_accelerator(int pid=-1);
+  /// Automatically set the platform by type, vendor, and/or CU count
+  /** If first_device is positive, search restricted to platforms containing
+    * this device IDs. If ndevices is positive, search is restricted 
+    * to platforms with at least that many devices  **/
+  inline int auto_set_platform(const enum UCL_DEVICE_TYPE type=UCL_GPU,
+			       const std::string vendor="",
+			       const int ndevices=-1,
+			       const int first_device=-1);
 
  private:
   int _num_platforms;          // Number of platforms
@@ -322,8 +394,7 @@ UCL_Device::UCL_Device() {
     return;
   } else
     _num_platforms=static_cast<int>(nplatforms);
-  // note that platform 0 may not necessarily be associated with accelerators
-  set_platform_accelerator();
+  set_platform(0);
 }
 
 UCL_Device::~UCL_Device() {
@@ -332,6 +403,14 @@ UCL_Device::~UCL_Device() {
 
 void UCL_Device::clear() {
   _properties.clear();
+
+  #ifdef GERYON_NUMA_FISSION
+  #ifdef CL_VERSION_1_2
+  for (int i=0; i<_cl_devices.size(); i++)
+    CL_DESTRUCT_CALL(clReleaseDevice(_cl_devices[i]));
+  #endif
+  #endif
+
   _cl_devices.clear();
   if (_device>-1) {
     for (size_t i=0; i<_cq.size(); i++) {
@@ -341,6 +420,7 @@ void UCL_Device::clear() {
     CL_DESTRUCT_CALL(clReleaseContext(_context));
   }
   _device=-1;
+  _num_devices=0;
 }
 
 int UCL_Device::set_platform(int pid) {
@@ -370,11 +450,51 @@ int UCL_Device::set_platform(int pid) {
   CL_SAFE_CALL(clGetDeviceIDs(_cl_platform,CL_DEVICE_TYPE_ALL,n,device_list,
                               &n));
 
+  #ifndef GERYON_NUMA_FISSION
   // --- Store properties for each device
   for (int i=0; i<_num_devices; i++) {
     _cl_devices.push_back(device_list[i]);
     add_properties(device_list[i]);
   }
+  #else
+  // --- Create sub-devices for anything partitionable by NUMA and store props
+  int num_unpart = _num_devices;
+  _num_devices = 0;
+  for (int i=0; i<num_unpart; i++) {
+    cl_uint num_subdevices = 1;
+    cl_device_id *subdevice_list = device_list + i;
+
+    #ifdef CL_VERSION_1_2
+    cl_device_affinity_domain adomain;
+    CL_SAFE_CALL(clGetDeviceInfo(device_list[i],
+				 CL_DEVICE_PARTITION_AFFINITY_DOMAIN,
+				 sizeof(cl_device_affinity_domain),
+				 &adomain,NULL));
+
+    cl_device_partition_property props[3];
+    props[0]=CL_DEVICE_PARTITION_BY_AFFINITY_DOMAIN;
+    props[1]=CL_DEVICE_AFFINITY_DOMAIN_NUMA;
+    props[2]=0;
+    if (adomain & CL_DEVICE_AFFINITY_DOMAIN_NUMA)
+      CL_SAFE_CALL(clCreateSubDevices(device_list[i], props, 0, NULL,
+				      &num_subdevices));
+    if (num_subdevices > 1) {
+      subdevice_list = new cl_device_id[num_subdevices];
+      CL_SAFE_CALL(clCreateSubDevices(device_list[i], props, num_subdevices,
+				      subdevice_list, &num_subdevices));
+    }
+    #endif
+
+    for (int j=0; j<num_subdevices; j++) {
+      _num_devices++;
+      _cl_devices.push_back(subdevice_list[j]);
+      add_properties(subdevice_list[j]);
+    }
+
+    if (num_subdevices > 1) delete[] subdevice_list;
+  } // for i
+  #endif
+
   delete[] device_list;
   return UCL_SUCCESS;
 }
@@ -429,11 +549,18 @@ void UCL_Device::add_properties(cl_device_id device_list) {
                                sizeof(cl_uint),&op.alignment,nullptr));
   op.alignment/=8;
 
+  cl_uint float_width;
+  CL_SAFE_CALL(clGetDeviceInfo(device_list,
+                               CL_DEVICE_PREFERRED_VECTOR_WIDTH_FLOAT,
+                               sizeof(float_width),&float_width,nullptr));
+  op.preferred_vector_width32=float_width;
+
   // Determine if double precision is supported
   cl_uint double_width;
   CL_SAFE_CALL(clGetDeviceInfo(device_list,
                                CL_DEVICE_PREFERRED_VECTOR_WIDTH_DOUBLE,
                                sizeof(double_width),&double_width,nullptr));
+  op.preferred_vector_width64=double_width;
   if (double_width==0)
     op.double_precision=false;
   else
@@ -452,9 +579,14 @@ void UCL_Device::add_properties(cl_device_id device_list) {
     op.ecc_support=true;
 
   op.c_version="";
+  op.is_subdevice=false;
   op.partition_equal=false;
   op.partition_counts=false;
   op.partition_affinity=false;
+  op.max_sub_devices=1;
+  op.cl_device_version=0;
+  op.has_subgroup_support=false;
+  op.has_shuffle_support=false;
 
   #ifdef CL_VERSION_1_2
   size_t return_bytes;
@@ -463,6 +595,13 @@ void UCL_Device::add_properties(cl_device_id device_list) {
   op.c_version=buffer;
 
   cl_device_partition_property pinfo[4];
+  CL_SAFE_CALL(clGetDeviceInfo(device_list, CL_DEVICE_PARTITION_TYPE,
+			       4*sizeof(cl_device_partition_property),
+			       &pinfo, &return_bytes));
+  if (return_bytes == 0) op.is_subdevice=false;
+  else if (pinfo[0]) op.is_subdevice=true;
+  else op.is_subdevice=false;
+
   CL_SAFE_CALL(clGetDeviceInfo(device_list,
                                CL_DEVICE_PARTITION_PROPERTIES,
                                4*sizeof(cl_device_partition_property),
@@ -480,6 +619,46 @@ void UCL_Device::add_properties(cl_device_id device_list) {
   CL_SAFE_CALL(clGetDeviceInfo(device_list,
                                CL_DEVICE_PARTITION_MAX_SUB_DEVICES,
                                sizeof(cl_uint),&op.max_sub_devices,nullptr));
+
+  CL_SAFE_CALL(clGetDeviceInfo(device_list,CL_DEVICE_VERSION,1024,buffer,nullptr));
+  int cl_version_maj = buffer[7] - '0';
+  int cl_version_min = buffer[9] - '0';
+  op.cl_device_version = cl_version_maj * 100 + cl_version_min * 10;
+
+  size_t ext_str_size_ret;
+  CL_SAFE_CALL(clGetDeviceInfo(device_list, CL_DEVICE_EXTENSIONS, 0, nullptr,
+			       &ext_str_size_ret));
+  char buffer2[ext_str_size_ret];
+  CL_SAFE_CALL(clGetDeviceInfo(device_list, CL_DEVICE_EXTENSIONS,
+			       ext_str_size_ret, buffer2, nullptr));
+  #if defined(CL_VERSION_2_1) || defined(CL_VERSION_3_0)
+  if (op.cl_device_version >= 210) {
+    if ((std::string(buffer2).find("cl_khr_subgroups") != std::string::npos) ||
+        (std::string(buffer2).find("cl_intel_subgroups") != std::string::npos))
+      op.has_subgroup_support=true;
+    if (std::string(buffer2).find("cl_intel_subgroups") != std::string::npos)
+      op.has_shuffle_support=true;
+  }
+  #endif
+  if (std::string(buffer2).find("cl_nv_device_attribute_query") !=
+      std::string::npos) {
+    #ifndef CL_DEVICE_COMPUTE_CAPABILITY_MAJOR_NV
+    #define CL_DEVICE_COMPUTE_CAPABILITY_MAJOR_NV 0x4000
+    #endif
+    #ifndef CL_DEVICE_COMPUTE_CAPABILITY_MINOR_NV
+    #define CL_DEVICE_COMPUTE_CAPABILITY_MINOR_NV 0x4001
+    #endif
+    cl_uint major, minor;
+    CL_SAFE_CALL(clGetDeviceInfo(device_list,
+				 CL_DEVICE_COMPUTE_CAPABILITY_MAJOR_NV,
+                                 sizeof(cl_uint), &major, nullptr));
+    CL_SAFE_CALL(clGetDeviceInfo(device_list,
+				 CL_DEVICE_COMPUTE_CAPABILITY_MINOR_NV,
+                                 sizeof(cl_uint), &minor, nullptr));
+    double arch = static_cast<double>(minor)/10+major;
+    if (arch >= 3.0)
+      op.has_shuffle_support=true;
+  }
   #endif
 
   _properties.push_back(op);
@@ -516,7 +695,7 @@ std::string UCL_Device::device_type_name(const int i) {
 }
 
 // Get a string telling the type of the device
-int UCL_Device::device_type(const int i) {
+enum UCL_DEVICE_TYPE UCL_Device::device_type(const int i) {
   if (_properties[i].device_type==CL_DEVICE_TYPE_CPU)
     return UCL_CPU;
   else if (_properties[i].device_type==CL_DEVICE_TYPE_GPU)
@@ -529,14 +708,8 @@ int UCL_Device::device_type(const int i) {
 
 // Set the CUDA device to the specified device number
 int UCL_Device::set(int num) {
-  cl_device_id *device_list = new cl_device_id[_num_devices];
-  cl_uint n;
-  CL_SAFE_CALL(clGetDeviceIDs(_cl_platform,CL_DEVICE_TYPE_ALL,_num_devices,
-                               device_list,&n));
-
   _device=num;
-  _cl_device=device_list[_device];
-  delete[] device_list;
+  _cl_device=_cl_devices[_device];
   return create_context();
 }
 
@@ -555,6 +728,11 @@ void UCL_Device::print_all(std::ostream &out) {
       out << "\nDevice " << i << ": \"" << name(i).c_str() << "\"\n";
       out << "  Type of device:                                "
           << device_type_name(i).c_str() << std::endl;
+      out << "  Is a subdevice:                                ";
+      if (is_subdevice(i))
+	out << "Yes\n";
+      else
+	out << "No\n";
       out << "  Double precision support:                      ";
       if (double_precision(i))
         out << "Yes\n";
@@ -613,33 +791,93 @@ void UCL_Device::print_all(std::ostream &out) {
         out << "No\n";
       out << "  Maximum subdevices from fission:               "
           << max_sub_devices(i) << std::endl;
+      out << "  Shared memory system:                          ";
+      if (shared_memory(i))
+        out << "Yes\n";
+      else
+        out << "No\n";
     }
   }
 }
 
-// Select the platform that is associated with accelerators
-// if pid < 0, select the first platform
-int UCL_Device::set_platform_accelerator(int pid) {
-  if (pid < 0) {
-    int found = 0;
-    for (int n=0; n<_num_platforms; n++) {
-      set_platform(n);
-      for (int i=0; i<num_devices(); i++) {
-        if ((_properties[i].device_type & CL_DEVICE_TYPE_CPU) ||
-            (_properties[i].device_type & CL_DEVICE_TYPE_GPU) ||
-            (_properties[i].device_type & CL_DEVICE_TYPE_ACCELERATOR)) {
-          found = 1;
-          break;
-        }
+int UCL_Device::auto_set_platform(const enum UCL_DEVICE_TYPE type,
+				  const std::string vendor,
+				  const int ndevices,
+				  const int first_device) {
+  if (_num_platforms < 2) return set_platform(0);
+
+  int last_device = -1;
+  if (first_device > -1) {
+    if (ndevices)
+      last_device = first_device + ndevices - 1;
+    else
+      last_device = first_device;
+  }
+  
+  bool vendor_match=false;
+  bool type_match=false;
+  int max_cus=0;
+  int best_platform=0;
+
+  std::string vendor_upper=vendor;
+  for (int i=0; i<vendor.length(); i++)
+    if (vendor_upper[i]<='z' && vendor_upper[i]>='a')
+      vendor_upper[i]=toupper(vendor_upper[i]);
+
+  for (int n=0; n<_num_platforms; n++) {
+    set_platform(n);
+    if (last_device > -1 && last_device >= num_devices()) continue;
+    if (ndevices > num_devices()) continue;
+
+    int first_id=0;
+    int last_id=num_devices()-1;
+    if (last_device > -1) {
+      first_id=first_device;
+      last_id=last_device;
+    }
+
+    if (vendor_upper!="") {
+      std::string pname = platform_name();
+      for (int i=0; i<pname.length(); i++)
+	if (pname[i]<='z' && pname[i]>='a')
+	  pname[i]=toupper(pname[i]);
+
+      if (pname.find(vendor_upper)!=std::string::npos) {
+	if (vendor_match == false) {
+	  best_platform=n;
+	  max_cus=0;
+	  vendor_match=true;
+	}
+      } else if (vendor_match)
+	continue;
+    }
+
+    if (type != UCL_DEFAULT) {
+      bool ptype_matched=false;
+      for (int d=first_id; d<=last_id; d++) {
+	if (type==device_type(d)) {
+	  if (type_match == false) {
+	    best_platform=n;
+	    max_cus=0;
+	    type_match=true;
+	    ptype_matched=true;
+	  }
+	}
+      }
+      if (type_match==true && ptype_matched==false)
+	continue;
+    }
+
+    for (int d=first_id; d<=last_id; d++) {
+      if (cus(d) > max_cus) {
+	best_platform=n;
+	max_cus=cus(d);
       }
-      if (found) return UCL_SUCCESS;
     }
-    return UCL_ERROR;
-  } else {
-    return set_platform(pid);
   }
+  return set_platform(best_platform);
 }
 
-} // namespace ucl_opencl 
+} // namespace ucl_opencl
 
 #endif
diff --git a/lib/gpu/geryon/ocl_kernel.h b/lib/gpu/geryon/ocl_kernel.h
index 77593f4515..23f9baa09e 100644
--- a/lib/gpu/geryon/ocl_kernel.h
+++ b/lib/gpu/geryon/ocl_kernel.h
@@ -2,6 +2,7 @@
                                 ocl_kernel.h
                              -------------------
                                W. Michael Brown
+                            Nitin Dhamankar (Intel)
 
   Utilities for dealing with OpenCL kernels
 
@@ -26,6 +27,7 @@
 
 #include "ocl_device.h"
 #include <fstream>
+#include <cstdio>
 
 namespace ucl_opencl {
 
@@ -93,7 +95,7 @@ class UCL_Program {
 
   /// Load a program from a string and compile with flags
   inline int load_string(const void *program, const char *flags="",
-                         std::string *log=nullptr) {
+                         std::string *log=nullptr, FILE* foutput=nullptr) {
     cl_int error_flag;
     const char *prog=(const char *)program;
     _program=clCreateProgramWithSource(_context,1,&prog,nullptr,&error_flag);
@@ -107,27 +109,66 @@ class UCL_Program {
                                        sizeof(cl_build_status),&build_status,
                                        nullptr));
 
-    if (build_status != CL_SUCCESS || log!=nullptr) {
+    #ifdef GERYON_KERNEL_DUMP
+    {
       size_t ms;
-      CL_SAFE_CALL(clGetProgramBuildInfo(_program,_device,CL_PROGRAM_BUILD_LOG,0,
-                                         nullptr, &ms));
+      CL_SAFE_CALL(clGetProgramBuildInfo(_program,_device,CL_PROGRAM_BUILD_LOG,
+					 0,NULL,&ms));
       char *build_log = new char[ms];
-      CL_SAFE_CALL(clGetProgramBuildInfo(_program,_device,CL_PROGRAM_BUILD_LOG,ms,
-                                         build_log, nullptr));
+      CL_SAFE_CALL(clGetProgramBuildInfo(_program,_device,CL_PROGRAM_BUILD_LOG,
+					 ms,build_log, NULL));
+      std::cout << std::endl << std::endl
+		<< "--------------------------------------------------------\n"
+		<< "   UCL PROGRAM DUMP\n"
+		<< "--------------------------------------------------------\n"
+		<< flags << std::endl
+		<< "--------------------------------------------------------\n"
+		<< prog << std::endl
+		<< "--------------------------------------------------------\n"
+		<< build_log
+		<< "--------------------------------------------------------\n"
+		<< std::endl << std::endl;
+    }
+    #endif
+    
+    if (build_status != CL_SUCCESS || log!=NULL) {
+      size_t ms;
+      CL_SAFE_CALL(clGetProgramBuildInfo(_program,_device,CL_PROGRAM_BUILD_LOG,
+					 0,NULL,&ms));
+      char *build_log = new char[ms];
+      CL_SAFE_CALL(clGetProgramBuildInfo(_program,_device,CL_PROGRAM_BUILD_LOG,
+					 ms,build_log, NULL));
 
       if (log!=nullptr)
         *log=std::string(build_log);
 
       if (build_status != CL_SUCCESS) {
         #ifndef UCL_NO_EXIT
-        std::cerr << std::endl
-                  << "----------------------------------------------------------\n"
-                  << " UCL Error: Error compiling OpenCL Program ("
-                  << build_status << ") ...\n"
-                  << "----------------------------------------------------------\n";
+        std::cerr << std::endl << std::endl
+          << "----------------------------------------------------------\n"
+          << " UCL Error: Error compiling OpenCL Program ("
+          << build_status << ") ...\n"
+          << "----------------------------------------------------------\n";
         std::cerr << build_log << std::endl;
+	std::cerr <<
+	  "----------------------------------------------------------\n"
+	  << std::endl << std::endl;
         #endif
-        delete[] build_log;
+	if (foutput != NULL) {
+	  fprintf(foutput,"\n\n");
+	  fprintf(foutput,
+	    "----------------------------------------------------------\n");
+	  fprintf(foutput,
+		  " UCL Error: Error compiling OpenCL Program (%d) ...\n",
+		  build_status);
+	  fprintf(foutput,
+	    "----------------------------------------------------------\n");
+	  fprintf(foutput,"%s\n",build_log);
+	  fprintf(foutput,
+	    "----------------------------------------------------------\n");
+	  fprintf(foutput,"\n\n");
+	}
+	delete[] build_log;
         return UCL_COMPILE_ERROR;
       } else delete[] build_log;
     }
@@ -141,6 +182,7 @@ class UCL_Program {
   inline void cq(command_queue &cq_in) { _cq=cq_in; }
 
   friend class UCL_Kernel;
+  friend class UCL_Const;
  private:
   bool _init_done;
   cl_program _program;
@@ -322,9 +364,45 @@ class UCL_Kernel {
   inline void cq(command_queue &cq_in) { _cq=cq_in; }
   #include "ucl_arg_kludge.h"
 
+  #if defined(CL_VERSION_2_1) || defined(CL_VERSION_3_0)
+  inline size_t max_subgroup_size(const size_t block_size_x) {
+    size_t block_size = block_size_x;
+    CL_SAFE_CALL(clGetKernelSubGroupInfo(_kernel, _device,
+                                         CL_KERNEL_MAX_SUB_GROUP_SIZE_FOR_NDRANGE,
+                                         sizeof(block_size), (void *) &block_size,
+                                         sizeof(size_t), (void *) &_mx_subgroup_sz,
+                                         NULL));
+    return _mx_subgroup_sz;
+  }
+
+  inline size_t max_subgroup_size(const size_t block_size_x,
+                                  const size_t block_size_y) {
+    size_t block_size[2] { block_size_x, block_size_y };
+    CL_SAFE_CALL(clGetKernelSubGroupInfo(_kernel, _device,
+                                         CL_KERNEL_MAX_SUB_GROUP_SIZE_FOR_NDRANGE,
+                                         sizeof(block_size), (void *) &block_size,
+                                         sizeof(size_t), (void *) &_mx_subgroup_sz,
+                                         NULL));
+    return _mx_subgroup_sz;
+  }
+
+  inline size_t max_subgroup_size(const size_t block_size_x,
+                                  const size_t block_size_y,
+                                  const size_t block_size_z) {
+    size_t block_size[3] { block_size_x, block_size_y, block_size_z };
+    CL_SAFE_CALL(clGetKernelSubGroupInfo(_kernel, _device,
+                                         CL_KERNEL_MAX_SUB_GROUP_SIZE_FOR_NDRANGE,
+                                         sizeof(block_size), (void *) &block_size,
+                                         sizeof(size_t), (void *) &_mx_subgroup_sz,
+                                         NULL));
+    return _mx_subgroup_sz;
+  }
+  #endif
+
  private:
   cl_kernel _kernel;
   cl_program _program;
+  cl_device_id _device;
   cl_uint _dimensions;
   size_t _block_size[3];
   size_t _num_blocks[3];
@@ -338,6 +416,11 @@ class UCL_Kernel {
   unsigned _kernel_info_nargs;
   //std::string _kernel_info_args[256];
   #endif
+
+  #ifdef CL_VERSION_2_1
+  size_t _mx_subgroup_sz;      // Maximum sub-group size for this kernel
+  #endif
+
 };
 
 inline int UCL_Kernel::set_function(UCL_Program &program, const char *function) {
@@ -347,6 +430,7 @@ inline int UCL_Kernel::set_function(UCL_Program &program, const char *function)
   CL_SAFE_CALL(clRetainCommandQueue(_cq));
   _program=program._program;
   CL_SAFE_CALL(clRetainProgram(_program));
+  _device=program._device;
   cl_int error_flag;
   _kernel=clCreateKernel(program._program,function,&error_flag);
 
@@ -380,8 +464,11 @@ inline int UCL_Kernel::set_function(UCL_Program &program, const char *function)
 }
 
 void UCL_Kernel::run() {
-  CL_SAFE_CALL(clEnqueueNDRangeKernel(_cq,_kernel,_dimensions,nullptr,
-                                      _num_blocks,_block_size,0,nullptr,nullptr));
+  CL_SAFE_CALL(clEnqueueNDRangeKernel(_cq,_kernel,_dimensions,NULL,
+                                      _num_blocks,_block_size,0,NULL,NULL));
+  #ifdef GERYON_OCL_FLUSH
+  ucl_flush(_cq);
+  #endif
 }
 
 } // namespace
diff --git a/lib/gpu/geryon/ocl_macros.h b/lib/gpu/geryon/ocl_macros.h
index aeff689859..0e9ce78389 100644
--- a/lib/gpu/geryon/ocl_macros.h
+++ b/lib/gpu/geryon/ocl_macros.h
@@ -4,12 +4,8 @@
 #include <cstdio>
 #include <cassert>
 
-/* We default to OpenCL 1.2 as target version for now as
- * there are known issues with OpenCL 2.0 and later.
- * This is also to silence warnings from generic OpenCL headers */
-
-#if !defined(CL_TARGET_OPENCL_VERSION)
-#define CL_TARGET_OPENCL_VERSION 120
+#ifndef CL_TARGET_OPENCL_VERSION
+#define CL_TARGET_OPENCL_VERSION 210
 #endif
 
 #ifdef __APPLE__
diff --git a/lib/gpu/geryon/ocl_memory.h b/lib/gpu/geryon/ocl_memory.h
index 740020ab18..8937d4145a 100644
--- a/lib/gpu/geryon/ocl_memory.h
+++ b/lib/gpu/geryon/ocl_memory.h
@@ -106,9 +106,9 @@ inline int _host_alloc(mat_type &mat, copy_type &cm, const size_t n,
   mat.cbegin()=clCreateBuffer(context,buffer_perm,n,nullptr,&error_flag);
   if (error_flag != CL_SUCCESS)
     return UCL_MEMORY_ERROR;
-    *mat.host_ptr() = (typename mat_type::data_type*)
-                      clEnqueueMapBuffer(cm.cq(),mat.cbegin(),CL_TRUE,
-                                         map_perm,0,n,0,nullptr,nullptr,nullptr);
+  *mat.host_ptr() = (typename mat_type::data_type*)
+    clEnqueueMapBuffer(cm.cq(),mat.cbegin(),CL_TRUE,
+		       map_perm,0,n,0,NULL,NULL,NULL);
 
   mat.cq()=cm.cq();
   CL_SAFE_CALL(clRetainCommandQueue(mat.cq()));
@@ -116,18 +116,15 @@ inline int _host_alloc(mat_type &mat, copy_type &cm, const size_t n,
 }
 
 template <class mat_type, class copy_type>
-inline int _host_view(mat_type &mat, copy_type &cm, const size_t n) {
+inline int _host_view(mat_type &mat, copy_type &cm, const size_t o,
+                      const size_t n) {
   cl_int error_flag;
-  cl_context context;
-  CL_SAFE_CALL(clGetMemObjectInfo(cm.cbegin(),CL_MEM_CONTEXT,sizeof(context),
-                                  &context,nullptr));
-  cl_mem_flags orig_flags;
-  CL_SAFE_CALL(clGetMemObjectInfo(cm.cbegin(),CL_MEM_FLAGS,sizeof(orig_flags),
-                                  &orig_flags,nullptr));
-  orig_flags=orig_flags & ~CL_MEM_ALLOC_HOST_PTR;
-
-  mat.cbegin()=clCreateBuffer(context, CL_MEM_USE_HOST_PTR | orig_flags, n,
-                              *mat.host_ptr(), &error_flag);
+  cl_buffer_region subbuffer;
+  subbuffer.origin = o;
+  subbuffer.size = n;
+  mat.cbegin()=clCreateSubBuffer(cm.cbegin(), 0,
+                                 CL_BUFFER_CREATE_TYPE_REGION, &subbuffer,
+                                 &error_flag);
 
   CL_CHECK_ERR(error_flag);
   CL_SAFE_CALL(clRetainCommandQueue(mat.cq()));
@@ -470,6 +467,9 @@ inline void _device_zero(mat_type &mat, const size_t n, command_queue &cq) {
   size_t kn=n/sizeof(typename mat_type::data_type);
   CL_SAFE_CALL(clEnqueueNDRangeKernel(cq,kzero,1,0,&kn,0,0,0,0));
   #endif
+  #ifdef GERYON_OCL_FLUSH
+  ucl_flush(cq);
+  #endif
 }
 
 // --------------------------------------------------------------------------
@@ -585,7 +585,10 @@ template <> struct _ucl_memcpy<1,0> {
     std::cerr << "UCL_COPY 1NS\n";
     #endif
     CL_SAFE_CALL(clEnqueueReadBuffer(cq,src.cbegin(),block,src_offset,n,
-                                     dst.begin(),0,nullptr,nullptr));
+                                     dst.begin(),0,NULL,NULL));
+    #ifdef GERYON_OCL_FLUSH
+    if (block==CL_FALSE) ucl_flush(cq);
+    #endif
   }
   template <class p1, class p2>
   static inline void mc(p1 &dst, const size_t dpitch, const p2 &src,
@@ -617,6 +620,9 @@ template <> struct _ucl_memcpy<1,0> {
         src_offset+=spitch;
         dst_offset+=dpitch;
       }
+    #ifdef GERYON_OCL_FLUSH
+    if (block==CL_FALSE) ucl_flush(cq);
+    #endif
   }
 };
 
@@ -637,7 +643,10 @@ template <> struct _ucl_memcpy<0,1> {
     std::cerr << "UCL_COPY 3NS\n";
     #endif
     CL_SAFE_CALL(clEnqueueWriteBuffer(cq,dst.cbegin(),block,dst_offset,n,
-                                      src.begin(),0,nullptr,nullptr));
+                                      src.begin(),0,NULL,NULL));
+    #ifdef GERYON_OCL_FLUSH
+    if (block==CL_FALSE) ucl_flush(cq);
+    #endif
   }
   template <class p1, class p2>
   static inline void mc(p1 &dst, const size_t dpitch, const p2 &src,
@@ -669,6 +678,9 @@ template <> struct _ucl_memcpy<0,1> {
         src_offset+=spitch;
         dst_offset+=dpitch;
       }
+    #ifdef GERYON_OCL_FLUSH
+    if (block==CL_FALSE) ucl_flush(cq);
+    #endif
   }
 };
 
@@ -690,6 +702,9 @@ template <int mem1, int mem2> struct _ucl_memcpy {
     #endif
 
     if (block==CL_TRUE) ucl_sync(cq);
+    #ifdef GERYON_OCL_FLUSH
+    else ucl_flush(cq);
+    #endif
   }
   template <class p1, class p2>
   static inline void mc(p1 &dst, const size_t dpitch, const p2 &src,
@@ -720,6 +735,9 @@ template <int mem1, int mem2> struct _ucl_memcpy {
     #endif
 
     if (block==CL_TRUE) ucl_sync(cq);
+    #ifdef GERYON_OCL_FLUSH
+    else ucl_flush(cq);
+    #endif
   }
 };
 
diff --git a/lib/gpu/geryon/ocl_texture.h b/lib/gpu/geryon/ocl_texture.h
index 0e60045f55..43de4b258c 100644
--- a/lib/gpu/geryon/ocl_texture.h
+++ b/lib/gpu/geryon/ocl_texture.h
@@ -53,6 +53,59 @@ class UCL_Texture {
   friend class UCL_Kernel;
 };
 
+/// Class storing a const global memory reference
+class UCL_Const {
+ public:
+   UCL_Const() : _global_bytes(0), _active(false) {}
+  ~UCL_Const() { clear(); }
+  /// Construct with a specified global reference
+  inline UCL_Const(UCL_Program &prog, const char *global_name)
+    { get_global(prog,global_name); }
+  /// Set the global reference for this object
+  inline void get_global(UCL_Program &prog, const char *global_name) {
+    if (_active) {
+      CL_DESTRUCT_CALL(clReleaseContext(_context));
+      CL_DESTRUCT_CALL(clReleaseCommandQueue(_cq));
+    }
+    _active = true;
+    _context = prog._context;
+    _cq = prog._cq;
+    CL_SAFE_CALL(clRetainContext(_context));
+    CL_SAFE_CALL(clRetainCommandQueue(_cq));
+  }
+  /// Copy from array on host to const memory
+  template <class numtyp>
+  inline void update_device(UCL_H_Vec<numtyp> &src, const int numel) {
+    const int bytes=numel*sizeof(numtyp);
+    if (_global_bytes < bytes) {
+      if (_global_bytes) CL_SAFE_CALL(clReleaseMemObject(_global));
+      cl_int e;
+      _global = clCreateBuffer(_context, CL_MEM_READ_ONLY, bytes, NULL, &e);
+      CL_SAFE_CALL(e);
+    }
+    CL_SAFE_CALL(clEnqueueWriteBuffer(_cq, _global, CL_FALSE, 0, bytes,
+				      (void *)src.begin(), 0, NULL, NULL));
+  }
+  /// Get device ptr associated with object
+  inline const cl_mem * begin() const { return &_global; }
+  inline void clear() {
+    if (_global_bytes) CL_SAFE_CALL(clReleaseMemObject(_global));
+    if (_active) {
+      CL_DESTRUCT_CALL(clReleaseContext(_context));
+      CL_DESTRUCT_CALL(clReleaseCommandQueue(_cq));
+    }
+    _global_bytes=0;
+    _active=false;
+  }
+
+ private:
+  cl_mem _global;
+  size_t _global_bytes;
+  cl_context _context;
+  cl_command_queue _cq;
+  bool _active;
+};
+
 } // namespace
 
 #endif
diff --git a/lib/gpu/geryon/ocl_timer.h b/lib/gpu/geryon/ocl_timer.h
index 8e8ffa929e..ca74312d51 100644
--- a/lib/gpu/geryon/ocl_timer.h
+++ b/lib/gpu/geryon/ocl_timer.h
@@ -61,7 +61,6 @@ class UCL_Timer {
   /// Initialize command queue for timing
   inline void init(UCL_Device &dev, command_queue &cq) {
     clear();
-    t_factor=dev.timer_resolution()/1000000000.0;
     _cq=cq;
     clRetainCommandQueue(_cq);
     _initialized=true;
@@ -124,17 +123,17 @@ class UCL_Timer {
     clReleaseEvent(start_event);
     clReleaseEvent(stop_event);
     has_measured_time = false;
-    return (tend-tstart)*t_factor;
+    return (tend-tstart)*1e-6;
   }
 
   /// Return the time (s) of last start to stop - Forces synchronization
-  inline double seconds() { return time()/1000.0; }
+  inline double seconds() { return time()*1e-3; }
 
   /// Return the total time in ms
   inline double total_time() { return _total_time; }
 
   /// Return the total time in seconds
-  inline double total_seconds() { return _total_time/1000.0; }
+  inline double total_seconds() { return _total_time*1e-3; }
 
  private:
   cl_event start_event, stop_event;
diff --git a/lib/gpu/geryon/ucl_basemat.h b/lib/gpu/geryon/ucl_basemat.h
index 07e23aebe7..51fd33d623 100644
--- a/lib/gpu/geryon/ucl_basemat.h
+++ b/lib/gpu/geryon/ucl_basemat.h
@@ -69,17 +69,17 @@ class UCL_BaseMat {
   /// Return the type/permissions of memory allocation
   /** Returns UCL_READ_WRITE, UCL_WRITE_ONLY, UCL_READ_ONLY, UCL_NOT_PINNED
     * or UCL_VIEW **/
+  /// Assert that any ops in associate command queue have been issued to device
+  inline void flush() { ucl_flush(_cq); }
+
   inline enum UCL_MEMOPT kind() const { return _kind; }
 
   inline bool shared_mem_device() {
     #ifdef _OCL_MAT
     cl_device_id device;
     CL_SAFE_CALL(clGetCommandQueueInfo(_cq,CL_QUEUE_DEVICE,
-                                       sizeof(cl_device_id),&device,nullptr));
-    cl_device_type device_type;
-    CL_SAFE_CALL(clGetDeviceInfo(device,CL_DEVICE_TYPE,
-                                 sizeof(device_type),&device_type,nullptr));
-    return _shared_mem_device(device_type);
+                                       sizeof(cl_device_id),&device,NULL));
+    return _shared_mem_device(device);
     #else
     return false;
     #endif
diff --git a/lib/gpu/geryon/ucl_d_vec.h b/lib/gpu/geryon/ucl_d_vec.h
index cd2a90fe2d..e791f18f29 100644
--- a/lib/gpu/geryon/ucl_d_vec.h
+++ b/lib/gpu/geryon/ucl_d_vec.h
@@ -39,7 +39,7 @@ class UCL_D_Vec : public UCL_BaseMat {
   };
   typedef numtyp data_type;
 
-  UCL_D_Vec() : _cols(0) {}
+ UCL_D_Vec() : _cols(0), _row_bytes(0) {}
   ~UCL_D_Vec() { _device_free(*this); }
 
   /// Construct with n columns
diff --git a/lib/gpu/geryon/ucl_get_devices.cpp b/lib/gpu/geryon/ucl_get_devices.cpp
index b8dfc6f7b1..5654bb40bd 100644
--- a/lib/gpu/geryon/ucl_get_devices.cpp
+++ b/lib/gpu/geryon/ucl_get_devices.cpp
@@ -44,10 +44,8 @@ using namespace ucl_hip;
 int main(int argc, char** argv) {
   UCL_Device cop;
   std::cout << "Found " << cop.num_platforms() << " platform(s).\n";
-  if (cop.num_platforms()>0) {
-    std::cout << "Using platform: " << cop.platform_name() << std::endl;
+  if (cop.num_platforms()>0)
     cop.print_all(std::cout);
-  }
   return 0;
 }
 
diff --git a/lib/gpu/geryon/ucl_h_mat.h b/lib/gpu/geryon/ucl_h_mat.h
index 1df3c2de4b..41dad2b285 100644
--- a/lib/gpu/geryon/ucl_h_mat.h
+++ b/lib/gpu/geryon/ucl_h_mat.h
@@ -241,7 +241,7 @@ class UCL_H_Mat : public UCL_BaseMat {
     _array=input.begin()+offset;
     _end=_array+_cols;
     #ifdef _OCL_MAT
-    _host_view(*this,input,_row_bytes*_rows);
+    _host_view(*this,input,offset*sizeof(numtyp),_row_bytes*_rows);
     #endif
   }
 
diff --git a/lib/gpu/geryon/ucl_h_vec.h b/lib/gpu/geryon/ucl_h_vec.h
index a9d64349d9..5de0c312b0 100644
--- a/lib/gpu/geryon/ucl_h_vec.h
+++ b/lib/gpu/geryon/ucl_h_vec.h
@@ -39,7 +39,7 @@ class UCL_H_Vec : public UCL_BaseMat {
    };
    typedef numtyp data_type;
 
-  UCL_H_Vec() : _cols(0) {
+ UCL_H_Vec() : _cols(0), _row_bytes(0) {
     #ifdef _OCL_MAT
     _carray=(cl_mem)(0);
     #endif
@@ -135,7 +135,7 @@ class UCL_H_Vec : public UCL_BaseMat {
     _cols=cols;
     _row_bytes=_cols*sizeof(numtyp);
     this->_cq=input.cq();
-    _array=input.begin();
+    _array=(numtyp *)input.begin();
     _end=_array+_cols;
     #ifdef _OCL_MAT
     _carray=input.cbegin();
@@ -240,10 +240,10 @@ class UCL_H_Vec : public UCL_BaseMat {
     _cols=cols;
     _row_bytes=_cols*sizeof(numtyp);
     this->_cq=input.cq();
-    _array=input.begin()+offset;
+    _array=(numtyp *)input.begin()+offset;
     _end=_array+_cols;
     #ifdef _OCL_MAT
-    _host_view(*this,input,_row_bytes);
+    _host_view(*this,input,offset*sizeof(numtyp),_row_bytes);
     #endif
   }
 
diff --git a/lib/gpu/geryon/ucl_vector.h b/lib/gpu/geryon/ucl_vector.h
index 7fe2604de6..c03fd31fce 100644
--- a/lib/gpu/geryon/ucl_vector.h
+++ b/lib/gpu/geryon/ucl_vector.h
@@ -162,7 +162,9 @@ class UCL_Vector {
   inline void cq(command_queue &cq_in) { host.cq(cq_in); device.cq(cq_in); }
   /// Block until command_queue associated with matrix is complete
   inline void sync() { host.sync(); }
-
+  /// Assert that any ops in associate command queue have been issued to device
+  inline void flush() { ucl_flush(host.cq()); }
+  
   ///Get the size of a row on the host (including any padding) in elements
   inline size_t row_size() const { return host.row_size(); }
   /// Get the size of a row on the host(including any padding) in bytes
diff --git a/lib/gpu/lal_answer.cpp b/lib/gpu/lal_answer.cpp
index 803b781286..4a68466d05 100644
--- a/lib/gpu/lal_answer.cpp
+++ b/lib/gpu/lal_answer.cpp
@@ -14,6 +14,9 @@
  ***************************************************************************/
 
 #include "lal_answer.h"
+#if (LAL_USE_OMP == 1)
+#include <omp.h>
+#endif
 
 namespace LAMMPS_AL {
 #define AnswerT Answer<numtyp,acctyp>
@@ -56,7 +59,7 @@ bool AnswerT::alloc(const int inum) {
 
 template <class numtyp, class acctyp>
 bool AnswerT::init(const int inum, const bool charge, const bool rot,
-                       UCL_Device &devi) {
+                   UCL_Device &devi) {
   clear();
 
   bool success=true;
@@ -81,6 +84,10 @@ bool AnswerT::init(const int inum, const bool charge, const bool rot,
   _time_cast=0.0;
   _time_cpu_idle=0.0;
 
+  success=success && (error_flag.alloc(1,*dev,UCL_READ_WRITE,
+                                        UCL_WRITE_ONLY)==UCL_SUCCESS);
+  if (success) error_flag.zero();
+
   return success && alloc(ef_inum);
 }
 
@@ -111,6 +118,7 @@ bool AnswerT::add_fields(const bool charge, const bool rot) {
 template <class numtyp, class acctyp>
 void AnswerT::clear() {
   _gpu_bytes=0;
+  error_flag.clear();
   if (!_allocated)
     return;
   _allocated=false;
@@ -138,12 +146,21 @@ double AnswerT::host_memory_usage() const {
 
 template <class numtyp, class acctyp>
 void AnswerT::copy_answers(const bool eflag, const bool vflag,
-                               const bool ef_atom, const bool vf_atom) {
+                           const bool ef_atom, const bool vf_atom,
+                           const int red_blocks) {
   time_answer.start();
   _eflag=eflag;
   _vflag=vflag;
   _ef_atom=ef_atom;
   _vf_atom=vf_atom;
+  #ifdef LAL_NO_BLOCK_REDUCE
+  _ev_stride=_inum;
+  #else
+  if (ef_atom || vf_atom)
+    _ev_stride=_inum;
+  else
+    _ev_stride=red_blocks;
+  #endif
 
   int csize=_ev_fields;
   if (!eflag)
@@ -152,20 +169,24 @@ void AnswerT::copy_answers(const bool eflag, const bool vflag,
     csize-=6;
 
   if (csize>0)
-    engv.update_host(_inum*csize,true);
+    engv.update_host(_ev_stride*csize,true);
   if (_rot)
     force.update_host(_inum*4*2,true);
   else
     force.update_host(_inum*4,true);
   time_answer.stop();
+
+  #ifndef GERYON_OCL_FLUSH
+  force.flush();
+  #endif
 }
 
 template <class numtyp, class acctyp>
 void AnswerT::copy_answers(const bool eflag, const bool vflag,
-                               const bool ef_atom, const bool vf_atom,
-                               int *ilist) {
+                           const bool ef_atom, const bool vf_atom,
+                           int *ilist, const int red_blocks) {
   _ilist=ilist;
-  copy_answers(eflag,vflag,ef_atom,vf_atom);
+  copy_answers(eflag,vflag,ef_atom,vf_atom,red_blocks);
 }
 
 template <class numtyp, class acctyp>
@@ -177,21 +198,24 @@ double AnswerT::energy_virial(double *eatom, double **vatom,
   double evdwl=0.0;
   int vstart=0;
   if (_eflag) {
-    for (int i=0; i<_inum; i++)
+    #if (LAL_USE_OMP_SIMD == 1)
+    #pragma omp simd reduction(+:evdwl)
+    #endif
+    for (int i=0; i<_ev_stride; i++)
       evdwl+=engv[i];
     if (_ef_atom) {
       if (_ilist==nullptr) {
-        for (int i=0; i<_inum; i++)
+        for (int i=0; i<_ev_stride; i++)
           eatom[i]+=engv[i];
       } else {
-        for (int i=0; i<_inum; i++)
+        for (int i=0; i<_ev_stride; i++)
           eatom[_ilist[i]]+=engv[i];
       }
     }
-    vstart=_inum;
+    vstart=_ev_stride;
   }
   if (_vflag) {
-    int iend=vstart+_inum;
+    int iend=vstart+_ev_stride;
     for (int j=0; j<6; j++) {
       for (int i=vstart; i<iend; i++)
         virial[j]+=engv[i];
@@ -206,8 +230,8 @@ double AnswerT::energy_virial(double *eatom, double **vatom,
             vatom[_ilist[ii++]][j]+=engv[i];
         }
       }
-      vstart+=_inum;
-      iend+=_inum;
+      vstart+=_ev_stride;
+      iend+=_ev_stride;
     }
   }
 
@@ -224,28 +248,36 @@ double AnswerT::energy_virial(double *eatom, double **vatom,
     return energy_virial(eatom,vatom,virial);
 
   double evdwl=0.0;
-  int ii, vstart=0, iend=_inum;
+  int ii, vstart=0, iend=_ev_stride;
   if (_eflag) {
-    iend=_inum*2;
-    for (int i=0; i<_inum; i++)
+    iend=_ev_stride*2;
+    #if (LAL_USE_OMP_SIMD == 1)
+    #pragma omp simd reduction(+:evdwl)
+    #endif
+    for (int i=0; i<_ev_stride; i++)
       evdwl+=engv[i];
-    for (int i=_inum; i<iend; i++)
-      ecoul+=engv[i];
+    double ecv=0.0;
+    #if (LAL_USE_OMP_SIMD == 1)
+    #pragma omp simd reduction(+:ecv)
+    #endif
+    for (int i=_ev_stride; i<iend; i++)
+      ecv+=engv[i];
+    ecoul+=ecv;
     if (_ef_atom) {
       if (_ilist==nullptr) {
-        for (int i=0; i<_inum; i++)
+        for (int i=0; i<_ev_stride; i++)
           eatom[i]+=engv[i];
-        for (int i=_inum; i<iend; i++)
+        for (int i=_ev_stride; i<iend; i++)
           eatom[i]+=engv[i];
       } else {
-        for (int i=0, ii=0; i<_inum; i++)
+        for (int i=0, ii=0; i<_ev_stride; i++)
           eatom[_ilist[ii++]]+=engv[i];
-        for (int i=_inum, ii=0; i<iend; i++)
+        for (int i=_ev_stride, ii=0; i<iend; i++)
           eatom[_ilist[ii++]]+=engv[i];
       }
     }
     vstart=iend;
-    iend+=_inum;
+    iend+=_ev_stride;
   }
   if (_vflag) {
     for (int j=0; j<6; j++) {
@@ -260,8 +292,8 @@ double AnswerT::energy_virial(double *eatom, double **vatom,
             vatom[_ilist[ii++]][j]+=engv[i];
         }
       }
-      vstart+=_inum;
-      iend+=_inum;
+      vstart+=_ev_stride;
+      iend+=_ev_stride;
     }
   }
 
@@ -270,38 +302,79 @@ double AnswerT::energy_virial(double *eatom, double **vatom,
 
 template <class numtyp, class acctyp>
 void AnswerT::get_answers(double **f, double **tor) {
-  int fl=0;
   if (_ilist==nullptr) {
-    for (int i=0; i<_inum; i++) {
-      f[i][0]+=force[fl];
-      f[i][1]+=force[fl+1];
-      f[i][2]+=force[fl+2];
-      fl+=4;
-    }
-    if (_rot) {
-      for (int i=0; i<_inum; i++) {
-        tor[i][0]+=force[fl];
-        tor[i][1]+=force[fl+1];
-        tor[i][2]+=force[fl+2];
-        fl+=4;
+    typedef struct { double x,y,z; } vec3d;
+    typedef struct { acctyp x,y,z,w; } vec4d_t;
+    vec3d *fp=reinterpret_cast<vec3d*>(&(f[0][0]));
+    vec4d_t *forcep=reinterpret_cast<vec4d_t*>(&(force[0]));
+
+    #if (LAL_USE_OMP == 1)
+    #pragma omp parallel
+    #endif
+    {
+      #if (LAL_USE_OMP == 1)
+      const int nthreads = omp_get_num_threads();
+      const int tid = omp_get_thread_num();
+      const int idelta = _inum / nthreads + 1;
+      const int ifrom = tid * idelta;
+      const int ito = std::min(ifrom + idelta, _inum);
+      #else
+      const int tid = 0;
+      const int ifrom = 0;
+      const int ito = _inum;
+      #endif
+
+      for (int i=ifrom; i<ito; i++) {
+        fp[i].x+=forcep[i].x;
+        fp[i].y+=forcep[i].y;
+        fp[i].z+=forcep[i].z;
+      }
+      if (_rot) {
+        vec3d *torp=reinterpret_cast<vec3d*>(&(tor[0][0]));
+        vec4d_t *torquep=reinterpret_cast<vec4d_t*>(&(force[_inum*4]));
+        for (int i=ifrom; i<ito; i++) {
+          torp[i].x+=torquep[i].x;
+          torp[i].y+=torquep[i].y;
+          torp[i].z+=torquep[i].z;
+        }
       }
     }
   } else {
-    for (int i=0; i<_inum; i++) {
-      int ii=_ilist[i];
-      f[ii][0]+=force[fl];
-      f[ii][1]+=force[fl+1];
-      f[ii][2]+=force[fl+2];
-      fl+=4;
-    }
-    if (_rot) {
-      for (int i=0; i<_inum; i++) {
+    #if (LAL_USE_OMP == 1)
+    #pragma omp parallel
+    #endif
+    {
+      #if (LAL_USE_OMP == 1)
+      const int nthreads = omp_get_num_threads();
+      const int tid = omp_get_thread_num();
+      const int idelta = _inum / nthreads + 1;
+      const int ifrom = tid * idelta;
+      const int ito = std::min(ifrom + idelta, _inum);
+      int fl=ifrom*4;
+      #else
+      const int tid = 0;
+      const int ifrom = 0;
+      const int ito = _inum;
+      int fl=0;
+      #endif
+
+      for (int i=ifrom; i<ito; i++) {
         int ii=_ilist[i];
-        tor[ii][0]+=force[fl];
-        tor[ii][1]+=force[fl+1];
-        tor[ii][2]+=force[fl+2];
+        f[ii][0]+=force[fl];
+        f[ii][1]+=force[fl+1];
+        f[ii][2]+=force[fl+2];
         fl+=4;
       }
+      if (_rot) {
+        fl=_inum*4 + ifrom*4;
+        for (int i=ifrom; i<ito; i++) {
+          int ii=_ilist[i];
+          tor[ii][0]+=force[fl];
+          tor[ii][1]+=force[fl+1];
+          tor[ii][2]+=force[fl+2];
+          fl+=4;
+        }
+      }
     }
   }
 }
diff --git a/lib/gpu/lal_answer.h b/lib/gpu/lal_answer.h
index 20dcb9ad09..ae52e64f16 100644
--- a/lib/gpu/lal_answer.h
+++ b/lib/gpu/lal_answer.h
@@ -110,12 +110,12 @@ class Answer {
   // -------------------------COPY FROM GPU -------------------------------
 
   /// Copy answers from device into read buffer asynchronously
-  void copy_answers(const bool eflag, const bool vflag,
-                    const bool ef_atom, const bool vf_atom);
+  void copy_answers(const bool eflag, const bool vflag, const bool ef_atom,
+                    const bool vf_atom, const int red_blocks);
 
   /// Copy answers from device into read buffer asynchronously
-  void copy_answers(const bool eflag, const bool vflag,
-                    const bool ef_atom, const bool vf_atom, int *ilist);
+  void copy_answers(const bool eflag, const bool vflag, const bool ef_atom,
+                    const bool vf_atom, int *ilist, const int red_blocks);
 
   /// Copy energy and virial data into LAMMPS memory
   double energy_virial(double *eatom, double **vatom, double *virial);
@@ -128,11 +128,13 @@ class Answer {
   void get_answers(double **f, double **tor);
 
   inline double get_answers(double **f, double **tor, double *eatom,
-                            double **vatom, double *virial, double &ecoul) {
+                            double **vatom, double *virial, double &ecoul,
+                            int &error_flag_in) {
     double ta=MPI_Wtime();
     time_answer.sync_stop();
     _time_cpu_idle+=MPI_Wtime()-ta;
     double ts=MPI_Wtime();
+    if (error_flag[0]) error_flag_in=error_flag[0];
     double evdw=energy_virial(eatom,vatom,virial,ecoul);
     get_answers(f,tor);
     _time_cast+=MPI_Wtime()-ts;
@@ -151,6 +153,8 @@ class Answer {
   UCL_Vector<acctyp,acctyp> force;
   /// Energy and virial per-atom storage
   UCL_Vector<acctyp,acctyp> engv;
+  /// Error flag
+  UCL_Vector<int,int> error_flag;
 
   /// Device timers
   UCL_Timer time_answer;
@@ -162,7 +166,7 @@ class Answer {
   bool alloc(const int inum);
 
   bool _allocated, _eflag, _vflag, _ef_atom, _vf_atom, _rot, _charge, _other;
-  int _max_local, _inum, _e_fields, _ev_fields, _ans_fields;
+  int _max_local, _inum, _e_fields, _ev_fields, _ans_fields, _ev_stride;
   int *_ilist;
   double _time_cast, _time_cpu_idle;
 
diff --git a/lib/gpu/lal_atom.cpp b/lib/gpu/lal_atom.cpp
index 7ce3e3e7ff..cda4d383b5 100644
--- a/lib/gpu/lal_atom.cpp
+++ b/lib/gpu/lal_atom.cpp
@@ -414,9 +414,9 @@ const char *atom=0;
 
 template <class numtyp, class acctyp>
 void AtomT::compile_kernels(UCL_Device &dev) {
-  std::string flags = "-D"+std::string(OCL_VENDOR);
+  std::string flags = "";
   atom_program=new UCL_Program(dev);
-  atom_program->load_string(atom,flags);
+  atom_program->load_string(atom,flags,nullptr,screen);
   k_cast_x.set_function(*atom_program,"kernel_cast_x");
   _compiled=true;
 }
diff --git a/lib/gpu/lal_atom.h b/lib/gpu/lal_atom.h
index e39740d6c8..3cf97d94a0 100644
--- a/lib/gpu/lal_atom.h
+++ b/lib/gpu/lal_atom.h
@@ -24,6 +24,9 @@
 #include "geryon/ocl_mat.h"
 #include "geryon/ocl_kernel.h"
 using namespace ucl_opencl;
+#ifndef LAL_NO_OCL_EV_JIT
+#define LAL_OCL_EV_JIT
+#endif
 #elif defined(USE_CUDART)
 #include "geryon/nvc_timer.h"
 #include "geryon/nvc_mat.h"
@@ -178,7 +181,7 @@ class Atom {
       ii+=m_size-n;
     }
     UCL_H_Vec<dev_typ> view;
-    view.view((dev_typ*)buffer.begin(),m_size*m_size,*dev);
+    view.view_offset(0,buffer,m_size*m_size);
     ucl_copy(dev_v,view,false);
   }
 
@@ -197,7 +200,26 @@ class Atom {
       ii+=m_size-n;
     }
     UCL_H_Vec<dev_typ> view;
-    view.view((dev_typ*)buffer.begin(),m_size*m_size,*dev);
+    view.view_offset(0,buffer,m_size*m_size);
+    ucl_copy(dev_v,view,false);
+  }
+
+  /// Pack LAMMPS atom type constants into 2 vectors and copy to device
+  template <class dev_typ, class t1, class t2>
+  inline void type_pack2(const int n, UCL_D_Vec<dev_typ> &dev_v,
+                         UCL_H_Vec<numtyp> &buffer, t1 ***one, t2 ***two) {
+    int ii=0;
+    for (int i=0; i<n; i++) {
+      for (int j=0; j<n; j++) {
+        for (int k=0; k<n; k++) {
+          buffer[ii*2]=static_cast<numtyp>(one[i][j][k]);
+          buffer[ii*2+1]=static_cast<numtyp>(two[i][j][k]);
+          ii++;
+        }
+      }
+    }
+    UCL_H_Vec<dev_typ> view;
+    view.view_offset(0,buffer,n*n*n);
     ucl_copy(dev_v,view,false);
   }
 
@@ -217,7 +239,7 @@ class Atom {
       ii+=m_size-n;
     }
     UCL_H_Vec<dev_typ> view;
-    view.view((dev_typ*)buffer.begin(),m_size*m_size,*dev);
+    view.view_offset(0,buffer,m_size*m_size);
     ucl_copy(dev_v,view,false);
   }
 
@@ -238,7 +260,7 @@ class Atom {
       ii+=m_size-n;
     }
     UCL_H_Vec<dev_typ> view;
-    view.view((dev_typ*)buffer.begin(),m_size*m_size,*dev);
+    view.view_offset(0,buffer,m_size*m_size);
     ucl_copy(dev_v,view,false);
   }
 
@@ -251,7 +273,7 @@ class Atom {
       buffer[i*2+1]=static_cast<numtyp>(two[i][i]);
     }
     UCL_H_Vec<dev_typ> view;
-    view.view((dev_typ*)buffer.begin(),n,*dev);
+    view.view_offset(0,buffer,n);
     ucl_copy(dev_v,view,false);
   }
 
@@ -261,6 +283,9 @@ class Atom {
   inline void data_unavail()
     { _x_avail=false; _q_avail=false; _quat_avail=false; _v_avail=false; _resized=false; }
 
+  typedef struct { double x,y,z; } vec3d;
+  typedef struct { numtyp x,y,z,w; } vec4d_t;
+
   /// Cast positions and types to write buffer
   inline void cast_x_data(double **host_ptr, const int *host_type) {
     if (_x_avail==false) {
@@ -269,13 +294,16 @@ class Atom {
       memcpy(host_x_cast.begin(),host_ptr[0],_nall*3*sizeof(double));
       memcpy(host_type_cast.begin(),host_type,_nall*sizeof(int));
       #else
-      int wl=0;
+      vec3d *host_p=reinterpret_cast<vec3d*>(&(host_ptr[0][0]));
+      vec4d_t *xp=reinterpret_cast<vec4d_t*>(&(x[0]));
+      #if (LAL_USE_OMP == 1)
+      #pragma omp parallel for schedule(static)
+      #endif
       for (int i=0; i<_nall; i++) {
-        x[wl]=host_ptr[i][0];
-        x[wl+1]=host_ptr[i][1];
-        x[wl+2]=host_ptr[i][2];
-        x[wl+3]=host_type[i];
-        wl+=4;
+        xp[i].x=host_p[i].x;
+        xp[i].y=host_p[i].y;
+        xp[i].z=host_p[i].z;
+        xp[i].w=host_type[i];
       }
       #endif
       _time_cast+=MPI_Wtime()-t;
@@ -320,6 +348,11 @@ class Atom {
       } else if (sizeof(numtyp)==sizeof(double))
         memcpy(q.host.begin(),host_ptr,_nall*sizeof(numtyp));
       else
+        #if (LAL_USE_OMP == 1) && (LAL_USE_OMP_SIMD == 1)
+        #pragma omp parallel for simd schedule(static)
+        #elif (LAL_USE_OMP_SIMD == 1)
+        #pragma omp simd
+        #endif
         for (int i=0; i<_nall; i++) q[i]=host_ptr[i];
       _time_cast+=MPI_Wtime()-t;
     }
@@ -346,6 +379,11 @@ class Atom {
       } else if (sizeof(numtyp)==sizeof(double))
         memcpy(quat.host.begin(),host_ptr,_nall*4*sizeof(numtyp));
       else
+        #if (LAL_USE_OMP == 1) && (LAL_USE_OMP_SIMD == 1)
+        #pragma omp parallel for simd schedule(static)
+        #elif (LAL_USE_OMP_SIMD == 1)
+        #pragma omp simd
+        #endif
         for (int i=0; i<_nall*4; i++) quat[i]=host_ptr[i];
       _time_cast+=MPI_Wtime()-t;
     }
@@ -370,13 +408,16 @@ class Atom {
       memcpy(host_v_cast.begin(),host_ptr[0],_nall*3*sizeof(double));
       memcpy(host_tag_cast.begin(),host_tag,_nall*sizeof(int));
       #else
-      int wl=0;
+      vec3d *host_p=reinterpret_cast<vec3d*>(&(host_ptr[0][0]));
+      vec4d_t *vp=reinterpret_cast<vec4d_t*>(&(v[0]));
+      #if (LAL_USE_OMP == 1)
+      #pragma omp parallel for schedule(static)
+      #endif
       for (int i=0; i<_nall; i++) {
-        v[wl]=host_ptr[i][0];
-        v[wl+1]=host_ptr[i][1];
-        v[wl+2]=host_ptr[i][2];
-        v[wl+3]=host_tag[i];
-        wl+=4;
+        vp[i].x=host_p[i].x;
+        vp[i].y=host_p[i].y;
+        vp[i].z=host_p[i].z;
+        vp[i].w=host_tag[i];
       }
       #endif
       _time_cast+=MPI_Wtime()-t;
diff --git a/lib/gpu/lal_aux_fun1.h b/lib/gpu/lal_aux_fun1.h
index 5b7150d950..be00abbcef 100644
--- a/lib/gpu/lal_aux_fun1.h
+++ b/lib/gpu/lal_aux_fun1.h
@@ -40,170 +40,521 @@
     nbor_begin+=offset;                                                      \
   }
 
-#if (ARCH < 300)
+#define nbor_info_p(nbor_mem, nbor_stride, t_per_atom, ii, offset,           \
+                    i, numj, stride, nbor_end, nbor_begin)                   \
+    i=nbor_mem[ii];                                                          \
+    nbor_begin=ii+nbor_stride;                                               \
+    numj=nbor_mem[nbor_begin];                                               \
+    nbor_begin+=nbor_stride+ii*(t_per_atom-1);                               \
+    stride=fast_mul(t_per_atom,nbor_stride);                                 \
+    nbor_end=nbor_begin+fast_mul(numj/t_per_atom,stride)+(numj &             \
+                                                          (t_per_atom-1));   \
+    nbor_begin+=offset;
 
-#define store_answers(f, energy, virial, ii, inum, tid, t_per_atom, offset, \
-                      eflag, vflag, ans, engv)                              \
-  if (t_per_atom>1) {                                                       \
-    __local acctyp red_acc[6][BLOCK_PAIR];                                  \
-    red_acc[0][tid]=f.x;                                                    \
-    red_acc[1][tid]=f.y;                                                    \
-    red_acc[2][tid]=f.z;                                                    \
-    red_acc[3][tid]=energy;                                                 \
-    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-      if (offset < s) {                                                     \
-        for (int r=0; r<4; r++)                                             \
-          red_acc[r][tid] += red_acc[r][tid+s];                             \
-      }                                                                     \
-    }                                                                       \
-    f.x=red_acc[0][tid];                                                    \
-    f.y=red_acc[1][tid];                                                    \
-    f.z=red_acc[2][tid];                                                    \
-    energy=red_acc[3][tid];                                                 \
-    if (vflag>0) {                                                          \
-      for (int r=0; r<6; r++)                                               \
-        red_acc[r][tid]=virial[r];                                          \
-      for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
-        if (offset < s) {                                                   \
-          for (int r=0; r<6; r++)                                           \
-            red_acc[r][tid] += red_acc[r][tid+s];                           \
-        }                                                                   \
-      }                                                                     \
-      for (int r=0; r<6; r++)                                               \
-        virial[r]=red_acc[r][tid];                                          \
+#if (SHUFFLE_AVAIL == 0)
+
+#define simd_reduce_add1(width, local, offset, tid, one)                    \
+  local[0][tid]=one;                                                        \
+  for (unsigned int s=width/2; s>0; s>>=1) {                                \
+    simdsync();                                                             \
+    if (offset < s) local[0][tid] += local[0][tid+s];                       \
+  }                                                                         \
+  if (offset==0) one=local[0][tid];
+
+#define simd_reduce_add2(width, local, offset, tid, one, two)               \
+  local[0][tid]=one;                                                        \
+  local[1][tid]=two;                                                        \
+  for (unsigned int s=width/2; s>0; s>>=1) {                                \
+    simdsync();                                                             \
+    if (offset < s) {                                                       \
+      local[0][tid] += local[0][tid+s];                                     \
+      local[1][tid] += local[1][tid+s];                                     \
     }                                                                       \
   }                                                                         \
   if (offset==0) {                                                          \
-    int ei=ii;                                                              \
-    if (eflag>0) {                                                          \
-      engv[ei]=energy*(acctyp)0.5;                                          \
-      ei+=inum;                                                             \
+    one=local[0][tid];                                                      \
+    two=local[1][tid];                                                      \
+  }
+
+#define simd_reduce_add3(width, local, offset, tid, one, two, three)        \
+  local[0][tid]=one;                                                        \
+  local[1][tid]=two;                                                        \
+  local[2][tid]=three;                                                      \
+  for (unsigned int s=width/2; s>0; s>>=1) {                                \
+    simdsync();                                                             \
+    if (offset < s) {                                                       \
+      local[0][tid] += local[0][tid+s];                                     \
+      local[1][tid] += local[1][tid+s];                                     \
+      local[2][tid] += local[2][tid+s];                                     \
     }                                                                       \
-    if (vflag>0) {                                                          \
-      for (int i=0; i<6; i++) {                                             \
-        engv[ei]=virial[i]*(acctyp)0.5;                                     \
-        ei+=inum;                                                           \
+  }                                                                         \
+  if (offset==0) {                                                          \
+    one=local[0][tid];                                                      \
+    two=local[1][tid];                                                      \
+    three=local[2][tid];                                                    \
+  }
+
+#define simd_reduce_add6(width, local, offset, tid, one, two, three,        \
+                         four, five, six)                                   \
+  local[0][tid]=one;                                                        \
+  local[1][tid]=two;                                                        \
+  local[2][tid]=three;                                                      \
+  local[3][tid]=four;                                                       \
+  local[4][tid]=five;                                                       \
+  local[5][tid]=six;                                                        \
+  for (unsigned int s=width/2; s>0; s>>=1) {                                \
+    simdsync();                                                             \
+    if (offset < s) {                                                       \
+      local[0][tid] += local[0][tid+s];                                     \
+      local[1][tid] += local[1][tid+s];                                     \
+      local[2][tid] += local[2][tid+s];                                     \
+      local[3][tid] += local[3][tid+s];                                     \
+      local[4][tid] += local[4][tid+s];                                     \
+      local[5][tid] += local[5][tid+s];                                     \
+    }                                                                       \
+  }                                                                         \
+  if (offset==0) {                                                          \
+    one=local[0][tid];                                                      \
+    two=local[1][tid];                                                      \
+    three=local[2][tid];                                                    \
+    four=local[3][tid];                                                     \
+    five=local[4][tid];                                                     \
+    six=local[5][tid];                                                      \
+  }
+
+#define simd_reduce_arr(trip, width, local, offset, tid, arr)               \
+  for (int r=0; r<trip; r++)                                                \
+    local[r][tid]=arr[r];                                                   \
+  for (unsigned int s=width/2; s>0; s>>=1) {                                \
+    simdsync();                                                             \
+    if (offset < s) {                                                       \
+      for (int r=0; r<trip; r++)                                            \
+        local[r][tid] += local[r][tid+s];                                   \
+    }                                                                       \
+  }                                                                         \
+  if (offset==0) {                                                          \
+    for (int r=0; r<trip; r++)                                              \
+      arr[r]=local[r][tid];                                                 \
+  }
+
+#define block_reduce_add1(width, local, tid, one)                           \
+  local[0][tid]=one;                                                        \
+  for (unsigned int s=BLOCK_SIZE_X/2; s>width/2; s>>=1) {                   \
+    __syncthreads();                                                        \
+    if (tid < s) local[0][tid] += local[0][tid+s];                          \
+  }                                                                         \
+  if (tid<width) {                                                          \
+    for (unsigned int s=width/2; s>0; s>>=1) {                              \
+      simdsync();                                                           \
+      if (tid < s) local[0][tid] += local[0][tid+s];                        \
+    }                                                                       \
+    if (tid==0) one=local[0][tid];                                          \
+  }
+
+#define block_reduce_add2(width, local, tid, one, two)                      \
+  local[0][tid]=one;                                                        \
+  local[1][tid]=two;                                                        \
+  for (unsigned int s=BLOCK_SIZE_X/2; s>width/2; s>>=1) {                   \
+    __syncthreads();                                                        \
+    if (tid < s) {                                                          \
+      local[0][tid] += local[0][tid+s];                                     \
+      local[1][tid] += local[1][tid+s];                                     \
+    }                                                                       \
+  }                                                                         \
+  if (tid<width) {                                                          \
+    for (unsigned int s=width/2; s>0; s>>=1) {                              \
+      simdsync();                                                           \
+      if (tid < s) {                                                        \
+        local[0][tid] += local[0][tid+s];                                   \
+        local[1][tid] += local[1][tid+s];                                   \
+      }                                                                     \
+    }                                                                       \
+    if (tid==0) {                                                           \
+      one=local[0][tid];                                                    \
+      two=local[1][tid];                                                    \
+    }                                                                       \
+  }
+
+#define block_reduce_arr(trip, width, local, tid, arr)                      \
+  for (int r=0; r<trip; r++)                                                \
+    local[r][tid]=arr[r];                                                   \
+  for (unsigned int s=BLOCK_SIZE_X/2; s>width/2; s>>=1) {                   \
+    __syncthreads();                                                        \
+    if (tid < s) {                                                          \
+      for (int r=0; r<trip; r++)                                            \
+        local[r][tid] += local[r][tid+s];                                   \
+    }                                                                       \
+  }                                                                         \
+  if (tid<width) {                                                          \
+    for (unsigned int s=width/2; s>0; s>>=1) {                              \
+      simdsync();                                                           \
+      if (tid < s) {                                                        \
+        for (int r=0; r<trip; r++)                                          \
+          local[r][tid] += local[r][tid+s];                                 \
+      }                                                                     \
+    }                                                                       \
+    if (tid==0) {                                                           \
+      for (int r=0; r<trip; r++)                                            \
+        arr[r]=local[r][tid];                                               \
+    }                                                                       \
+  }
+
+#define local_allocate_store_pair()                                         \
+    __local acctyp red_acc[6][BLOCK_PAIR];
+#define local_allocate_store_charge()                                       \
+    __local acctyp red_acc[6][BLOCK_PAIR];
+#define local_allocate_store_bio()                                          \
+    __local acctyp red_acc[6][BLOCK_BIO_PAIR];
+#define local_allocate_store_ellipse()                                      \
+    __local acctyp red_acc[6][BLOCK_ELLIPSE];
+#define local_allocate_store_three()                                        \
+    __local acctyp red_acc[6][BLOCK_ELLIPSE];
+
+#define store_answers(f, energy, virial, ii, inum, tid,                     \
+                        t_per_atom, offset, eflag, vflag, ans, engv)        \
+  if (t_per_atom>1) {                                                       \
+    simd_reduce_add3(t_per_atom, red_acc, offset, tid, f.x, f.y, f.z);      \
+    if (EVFLAG && (vflag==2 || eflag==2)) {                                 \
+      if (eflag) {                                                          \
+        simdsync();                                                         \
+        simd_reduce_add1(t_per_atom, red_acc, offset, tid, energy);         \
+      }                                                                     \
+      if (vflag) {                                                          \
+        simdsync();                                                         \
+        simd_reduce_arr(6, t_per_atom, red_acc, offset, tid, virial);       \
+      }                                                                     \
+    }                                                                       \
+  }                                                                         \
+  if (offset==0 && ii<inum) ans[ii]=f;                                      \
+  if (EVFLAG && (eflag || vflag)) {                                         \
+    int ei=BLOCK_ID_X;                                                      \
+    if (eflag!=2 && vflag!=2) {                                             \
+      const int ev_stride=NUM_BLOCKS_X;                                     \
+      if (eflag) {                                                          \
+        simdsync();                                                         \
+        block_reduce_add1(simd_size(), red_acc, tid, energy);               \
+        if (vflag) __syncthreads();                                         \
+        if (tid==0) {                                                       \
+          engv[ei]=energy*(acctyp)0.5;                                      \
+          ei+=ev_stride;                                                    \
+        }                                                                   \
+      }                                                                     \
+      if (vflag) {                                                          \
+        simdsync();                                                         \
+        block_reduce_arr(6, simd_size(), red_acc, tid, virial);             \
+        if (tid==0) {                                                       \
+          for (int r=0; r<6; r++) {                                         \
+            engv[ei]=virial[r]*(acctyp)0.5;                                 \
+            ei+=ev_stride;                                                  \
+          }                                                                 \
+        }                                                                   \
+      }                                                                     \
+    } else if (offset==0 && ii<inum) {                                      \
+      int ei=ii;                                                            \
+      if (EVFLAG && eflag) {                                                \
+        engv[ei]=energy*(acctyp)0.5;                                        \
+        ei+=inum;                                                           \
+      }                                                                     \
+      if (EVFLAG && vflag) {                                                \
+        for (int i=0; i<6; i++) {                                           \
+          engv[ei]=virial[i]*(acctyp)0.5;                                   \
+          ei+=inum;                                                         \
+        }                                                                   \
       }                                                                     \
     }                                                                       \
-    ans[ii]=f;                                                              \
   }
 
 #define store_answers_q(f, energy, e_coul, virial, ii, inum, tid,           \
                         t_per_atom, offset, eflag, vflag, ans, engv)        \
   if (t_per_atom>1) {                                                       \
-    __local acctyp red_acc[6][BLOCK_PAIR];                                  \
-    red_acc[0][tid]=f.x;                                                    \
-    red_acc[1][tid]=f.y;                                                    \
-    red_acc[2][tid]=f.z;                                                    \
-    red_acc[3][tid]=energy;                                                 \
-    red_acc[4][tid]=e_coul;                                                 \
-    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-      if (offset < s) {                                                     \
-        for (int r=0; r<5; r++)                                             \
-          red_acc[r][tid] += red_acc[r][tid+s];                             \
+    simd_reduce_add3(t_per_atom, red_acc, offset, tid, f.x, f.y, f.z);      \
+    if (EVFLAG && (vflag==2 || eflag==2)) {                                 \
+      if (eflag) {                                                          \
+        simdsync();                                                         \
+        simd_reduce_add2(t_per_atom, red_acc, offset, tid, energy, e_coul); \
       }                                                                     \
-    }                                                                       \
-    f.x=red_acc[0][tid];                                                    \
-    f.y=red_acc[1][tid];                                                    \
-    f.z=red_acc[2][tid];                                                    \
-    energy=red_acc[3][tid];                                                 \
-    e_coul=red_acc[4][tid];                                                 \
-    if (vflag>0) {                                                          \
-      for (int r=0; r<6; r++)                                               \
-        red_acc[r][tid]=virial[r];                                          \
-      for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
-        if (offset < s) {                                                   \
-          for (int r=0; r<6; r++)                                           \
-            red_acc[r][tid] += red_acc[r][tid+s];                           \
-        }                                                                   \
+      if (vflag) {                                                          \
+        simdsync();                                                         \
+        simd_reduce_arr(6, t_per_atom, red_acc, offset, tid, virial);       \
       }                                                                     \
-      for (int r=0; r<6; r++)                                               \
-        virial[r]=red_acc[r][tid];                                          \
     }                                                                       \
   }                                                                         \
-  if (offset==0) {                                                          \
-    int ei=ii;                                                              \
-    if (eflag>0) {                                                          \
-      engv[ei]=energy*(acctyp)0.5;                                          \
-      ei+=inum;                                                             \
-      engv[ei]=e_coul*(acctyp)0.5;                                          \
-      ei+=inum;                                                             \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (int i=0; i<6; i++) {                                             \
-        engv[ei]=virial[i]*(acctyp)0.5;                                     \
+  if (offset==0 && ii<inum) ans[ii]=f;                                      \
+  if (EVFLAG && (eflag || vflag)) {                                         \
+    int ei=BLOCK_ID_X;                                                      \
+    const int ev_stride=NUM_BLOCKS_X;                                       \
+    if (eflag!=2 && vflag!=2) {                                             \
+      if (eflag) {                                                          \
+        simdsync();                                                         \
+        block_reduce_add2(simd_size(), red_acc, tid, energy, e_coul);       \
+        if (vflag) __syncthreads();                                         \
+        if (tid==0) {                                                       \
+          engv[ei]=energy*(acctyp)0.5;                                      \
+          ei+=ev_stride;                                                    \
+          engv[ei]=e_coul*(acctyp)0.5;                                      \
+          ei+=ev_stride;                                                    \
+        }                                                                   \
+      }                                                                     \
+      if (vflag) {                                                          \
+        simdsync();                                                         \
+        block_reduce_arr(6, simd_size(), red_acc, tid, virial);             \
+        if (tid==0) {                                                       \
+          for (int r=0; r<6; r++) {                                         \
+            engv[ei]=virial[r]*(acctyp)0.5;                                 \
+            ei+=ev_stride;                                                  \
+          }                                                                 \
+        }                                                                   \
+      }                                                                     \
+    } else if (offset==0 && ii<inum) {                                      \
+      int ei=ii;                                                            \
+      if (EVFLAG && eflag) {                                                \
+        engv[ei]=energy*(acctyp)0.5;                                        \
+        ei+=inum;                                                           \
+        engv[ei]=e_coul*(acctyp)0.5;                                        \
         ei+=inum;                                                           \
       }                                                                     \
+      if (EVFLAG && vflag) {                                                \
+        for (int i=0; i<6; i++) {                                           \
+          engv[ei]=virial[i]*(acctyp)0.5;                                   \
+          ei+=inum;                                                         \
+        }                                                                   \
+      }                                                                     \
     }                                                                       \
-    ans[ii]=f;                                                              \
   }
 
 #else
 
-#define store_answers(f, energy, virial, ii, inum, tid, t_per_atom, offset, \
-                      eflag, vflag, ans, engv)                              \
+#define simd_reduce_add1(width, one)                                        \
+  for (unsigned int s=width/2; s>0; s>>=1) one += shfl_down(one, s, width);
+
+#define simd_reduce_add2(width, one, two)                                   \
+  for (unsigned int s=width/2; s>0; s>>=1) {                                \
+    one += shfl_down(one, s, width);                                        \
+    two += shfl_down(two, s, width);                                        \
+  }
+
+#define simd_reduce_add3(width, one, two, three)                            \
+  for (unsigned int s=width/2; s>0; s>>=1) {                                \
+    one += shfl_down(one, s, width);                                        \
+    two += shfl_down(two, s, width);                                        \
+    three += shfl_down(three, s, width);                                    \
+  }
+
+#define simd_reduce_add6(width, one, two, three, four, five, six)           \
+  for (unsigned int s=width/2; s>0; s>>=1) {                                \
+    one += shfl_down(one, s, width);                                        \
+    two += shfl_down(two, s, width);                                        \
+    three += shfl_down(three, s, width);                                    \
+    four += shfl_down(four, s, width);                                      \
+    five += shfl_down(five, s, width);                                      \
+    six += shfl_down(six, s, width);                                        \
+  }
+
+#define simd_reduce_arr(trip, width, arr)                                   \
+  for (unsigned int s=width/2; s>0; s>>=1) {                                \
+    for (int r=0; r<trip; r++)                                              \
+      arr[r] += shfl_down(arr[r], s, width);                                \
+  }
+
+#if (EVFLAG == 1)
+
+#define local_allocate_store_pair()                                         \
+    __local acctyp red_acc[7][BLOCK_PAIR / SIMD_SIZE];
+#define local_allocate_store_charge()                                       \
+    __local acctyp red_acc[8][BLOCK_PAIR / SIMD_SIZE];
+#define local_allocate_store_bio()                                          \
+    __local acctyp red_acc[8][BLOCK_BIO_PAIR / SIMD_SIZE];
+#define local_allocate_store_ellipse()
+#define local_allocate_store_three()                                        \
+    __local acctyp red_acc[7][BLOCK_ELLIPSE / SIMD_SIZE];
+
+#define store_answers(f, energy, virial, ii, inum, tid,                     \
+                      t_per_atom, offset, eflag, vflag, ans, engv)          \
   if (t_per_atom>1) {                                                       \
-    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-        f.x += shfl_xor(f.x, s, t_per_atom);                                \
-        f.y += shfl_xor(f.y, s, t_per_atom);                                \
-        f.z += shfl_xor(f.z, s, t_per_atom);                                \
-        energy += shfl_xor(energy, s, t_per_atom);                          \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
-          for (int r=0; r<6; r++)                                           \
-            virial[r] += shfl_xor(virial[r], s, t_per_atom);                \
-      }                                                                     \
+    simd_reduce_add3(t_per_atom, f.x, f.y, f.z);                            \
+    if (vflag==2 || eflag==2) {                                             \
+      if (eflag)                                                            \
+        simd_reduce_add1(t_per_atom,energy);                                \
+      if (vflag)                                                            \
+        simd_reduce_arr(6, t_per_atom,virial);                              \
     }                                                                       \
   }                                                                         \
-  if (offset==0) {                                                          \
-    int ei=ii;                                                              \
-    if (eflag>0) {                                                          \
-      engv[ei]=energy*(acctyp)0.5;                                          \
-      ei+=inum;                                                             \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (int i=0; i<6; i++) {                                             \
-        engv[ei]=virial[i]*(acctyp)0.5;                                     \
+  if (offset==0 && ii<inum) ans[ii]=f;                                      \
+  if (eflag || vflag) {                                                     \
+    if (eflag!=2 && vflag!=2) {                                             \
+      const int vwidth = simd_size();                                       \
+      const int voffset = tid & (simd_size() - 1);                          \
+      const int bnum = tid/simd_size();                                     \
+      int active_subgs = BLOCK_SIZE_X/simd_size();                          \
+      for ( ; active_subgs > 1; active_subgs /= vwidth) {                   \
+        if (active_subgs < BLOCK_SIZE_X/simd_size()) __syncthreads();       \
+        if (bnum < active_subgs) {                                          \
+          if (eflag) {                                                      \
+            simd_reduce_add1(vwidth, energy);                               \
+            if (voffset==0) red_acc[6][bnum] = energy;                      \
+          }                                                                 \
+          if (vflag) {                                                      \
+            simd_reduce_arr(6, vwidth, virial);                             \
+            if (voffset==0)                                                 \
+              for (int r=0; r<6; r++) red_acc[r][bnum]=virial[r];           \
+          }                                                                 \
+        }                                                                   \
+                                                                            \
+        __syncthreads();                                                    \
+        if (tid < active_subgs) {                                           \
+            if (eflag) energy = red_acc[6][tid];                            \
+          if (vflag)                                                        \
+            for (int r = 0; r < 6; r++) virial[r] = red_acc[r][tid];        \
+        } else {                                                            \
+          if (eflag) energy = (acctyp)0;                                    \
+          if (vflag) for (int r = 0; r < 6; r++) virial[r] = (acctyp)0;     \
+        }                                                                   \
+      }                                                                     \
+                                                                            \
+      if (bnum == 0) {                                                      \
+        int ei=BLOCK_ID_X;                                                  \
+        const int ev_stride=NUM_BLOCKS_X;                                   \
+        if (eflag) {                                                        \
+          simd_reduce_add1(vwidth, energy);                                 \
+          if (tid==0) {                                                     \
+            engv[ei]=energy*(acctyp)0.5;                                    \
+            ei+=ev_stride;                                                  \
+          }                                                                 \
+        }                                                                   \
+        if (vflag) {                                                        \
+          simd_reduce_arr(6, vwidth, virial);                               \
+          if (tid==0) {                                                     \
+            for (int r=0; r<6; r++) {                                       \
+              engv[ei]=virial[r]*(acctyp)0.5;                               \
+              ei+=ev_stride;                                                \
+            }                                                               \
+          }                                                                 \
+        }                                                                   \
+      }                                                                     \
+    } else if (offset==0 && ii<inum) {                                      \
+      int ei=ii;                                                            \
+      if (eflag) {                                                          \
+        engv[ei]=energy*(acctyp)0.5;                                        \
         ei+=inum;                                                           \
       }                                                                     \
+      if (vflag) {                                                          \
+        for (int i=0; i<6; i++) {                                           \
+          engv[ei]=virial[i]*(acctyp)0.5;                                   \
+          ei+=inum;                                                         \
+        }                                                                   \
+      }                                                                     \
     }                                                                       \
-    ans[ii]=f;                                                              \
   }
 
 #define store_answers_q(f, energy, e_coul, virial, ii, inum, tid,           \
                         t_per_atom, offset, eflag, vflag, ans, engv)        \
   if (t_per_atom>1) {                                                       \
-    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-      f.x += shfl_xor(f.x, s, t_per_atom);                                  \
-      f.y += shfl_xor(f.y, s, t_per_atom);                                  \
-      f.z += shfl_xor(f.z, s, t_per_atom);                                  \
-      energy += shfl_xor(energy, s, t_per_atom);                            \
-      e_coul += shfl_xor(e_coul, s, t_per_atom);                            \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
-          for (int r=0; r<6; r++)                                           \
-            virial[r] += shfl_xor(virial[r], s, t_per_atom);                \
-      }                                                                     \
+    simd_reduce_add3(t_per_atom, f.x, f.y, f.z);                            \
+    if (vflag==2 || eflag==2) {                                             \
+      if (eflag)                                                            \
+        simd_reduce_add2(t_per_atom,energy,e_coul);                         \
+      if (vflag)                                                            \
+        simd_reduce_arr(6, t_per_atom,virial);                              \
     }                                                                       \
   }                                                                         \
-  if (offset==0) {                                                          \
-    int ei=ii;                                                              \
-    if (eflag>0) {                                                          \
-      engv[ei]=energy*(acctyp)0.5;                                          \
-      ei+=inum;                                                             \
-      engv[ei]=e_coul*(acctyp)0.5;                                          \
-      ei+=inum;                                                             \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (int i=0; i<6; i++) {                                             \
-        engv[ei]=virial[i]*(acctyp)0.5;                                     \
+  if (offset==0 && ii<inum) ans[ii]=f;                                      \
+  if (eflag || vflag) {                                                     \
+    if (eflag!=2 && vflag!=2) {                                             \
+      const int vwidth = simd_size();                                       \
+      const int voffset = tid & (simd_size() - 1);                          \
+      const int bnum = tid/simd_size();                                     \
+      int active_subgs = BLOCK_SIZE_X/simd_size();                          \
+      for ( ; active_subgs > 1; active_subgs /= vwidth) {                   \
+        if (active_subgs < BLOCK_SIZE_X/simd_size()) __syncthreads();       \
+        if (bnum < active_subgs) {                                          \
+          if (eflag) {                                                      \
+            simd_reduce_add2(vwidth, energy, e_coul);                       \
+            if (voffset==0) {                                               \
+              red_acc[6][bnum] = energy;                                    \
+              red_acc[7][bnum] = e_coul;                                    \
+            }                                                               \
+          }                                                                 \
+          if (vflag) {                                                      \
+            simd_reduce_arr(6, vwidth, virial);                             \
+            if (voffset==0)                                                 \
+              for (int r=0; r<6; r++) red_acc[r][bnum]=virial[r];           \
+          }                                                                 \
+        }                                                                   \
+                                                                            \
+        __syncthreads();                                                    \
+        if (tid < active_subgs) {                                           \
+          if (eflag) {                                                      \
+            energy = red_acc[6][tid];                                       \
+            e_coul = red_acc[7][tid];                                       \
+          }                                                                 \
+          if (vflag)                                                        \
+            for (int r = 0; r < 6; r++) virial[r] = red_acc[r][tid];        \
+        } else {                                                            \
+          if (eflag) energy = e_coul = (acctyp)0;                           \
+          if (vflag) for (int r = 0; r < 6; r++) virial[r] = (acctyp)0;     \
+        }                                                                   \
+      }                                                                     \
+                                                                            \
+      if (bnum == 0) {                                                      \
+        int ei=BLOCK_ID_X;                                                  \
+        const int ev_stride=NUM_BLOCKS_X;                                   \
+        if (eflag) {                                                        \
+          simd_reduce_add2(vwidth, energy, e_coul);                         \
+          if (tid==0) {                                                     \
+            engv[ei]=energy*(acctyp)0.5;                                    \
+            ei+=ev_stride;                                                  \
+            engv[ei]=e_coul*(acctyp)0.5;                                    \
+            ei+=ev_stride;                                                  \
+          }                                                                 \
+        }                                                                   \
+        if (vflag) {                                                        \
+          simd_reduce_arr(6, vwidth, virial);                               \
+          if (tid==0) {                                                     \
+            for (int r=0; r<6; r++) {                                       \
+              engv[ei]=virial[r]*(acctyp)0.5;                               \
+              ei+=ev_stride;                                                \
+            }                                                               \
+          }                                                                 \
+        }                                                                   \
+      }                                                                     \
+    } else if (offset==0 && ii<inum) {                                      \
+      int ei=ii;                                                            \
+      if (eflag) {                                                          \
+        engv[ei]=energy*(acctyp)0.5;                                        \
+        ei+=inum;                                                           \
+        engv[ei]=e_coul*(acctyp)0.5;                                        \
         ei+=inum;                                                           \
       }                                                                     \
+      if (vflag) {                                                          \
+        for (int i=0; i<6; i++) {                                           \
+          engv[ei]=virial[i]*(acctyp)0.5;                                   \
+          ei+=inum;                                                         \
+        }                                                                   \
+      }                                                                     \
     }                                                                       \
-    ans[ii]=f;                                                              \
   }
 
+#else
+
+#define local_allocate_store_pair()
+#define local_allocate_store_charge()
+#define local_allocate_store_bio()
+#define local_allocate_store_ellipse()
+#define local_allocate_store_three()
+
+#define store_answers(f, energy, virial, ii, inum, tid,                     \
+                      t_per_atom, offset, eflag, vflag, ans, engv)          \
+  if (t_per_atom>1)                                                         \
+    simd_reduce_add3(t_per_atom, f.x, f.y, f.z);                            \
+  if (offset==0 && ii<inum) ans[ii]=f;
+
+#define store_answers_q(f, energy, e_coul, virial, ii, inum, tid,           \
+                        t_per_atom, offset, eflag, vflag, ans, engv)        \
+  if (t_per_atom>1)                                                         \
+    simd_reduce_add3(t_per_atom, f.x, f.y, f.z);                            \
+  if (offset==0 && ii<inum) ans[ii]=f;
+
+#endif
+
 #endif
 
diff --git a/lib/gpu/lal_base_atomic.cpp b/lib/gpu/lal_base_atomic.cpp
index 42925aaeec..d35919105d 100644
--- a/lib/gpu/lal_base_atomic.cpp
+++ b/lib/gpu/lal_base_atomic.cpp
@@ -21,12 +21,15 @@ namespace LAMMPS_AL {
 extern Device<PRECISION,ACC_PRECISION> global_device;
 
 template <class numtyp, class acctyp>
-BaseAtomicT::BaseAtomic() : _compiled(false), _max_bytes(0)  {
+BaseAtomicT::BaseAtomic() : _compiled(false), _max_bytes(0), _onetype(0) {
   device=&global_device;
   ans=new Answer<numtyp,acctyp>();
   nbor=new Neighbor();
   pair_program=nullptr;
   ucl_device=nullptr;
+  #if defined(LAL_OCL_EV_JIT)
+  pair_program_noev=nullptr;
+  #endif
 }
 
 template <class numtyp, class acctyp>
@@ -36,6 +39,10 @@ BaseAtomicT::~BaseAtomic() {
   k_pair_fast.clear();
   k_pair.clear();
   if (pair_program) delete pair_program;
+  #if defined(LAL_OCL_EV_JIT)
+  k_pair_noev.clear();
+  if (pair_program_noev) delete pair_program_noev;
+  #endif
 }
 
 template <class numtyp, class acctyp>
@@ -49,7 +56,7 @@ int BaseAtomicT::init_atomic(const int nlocal, const int nall,
                              const int max_nbors, const int maxspecial,
                              const double cell_size, const double gpu_split,
                              FILE *_screen, const void *pair_program,
-                             const char *k_name) {
+                             const char *k_name, const int onetype) {
   screen=_screen;
 
   int gpu_nbor=0;
@@ -64,28 +71,29 @@ int BaseAtomicT::init_atomic(const int nlocal, const int nall,
     _gpu_host=1;
 
   _threads_per_atom=device->threads_per_atom();
-  if (_threads_per_atom>1 && gpu_nbor==0) {
-    nbor->packing(true);
-    _nbor_data=&(nbor->dev_packed);
-  } else
-    _nbor_data=&(nbor->dev_nbor);
 
   int success=device->init(*ans,false,false,nlocal,nall,maxspecial);
   if (success!=0)
     return success;
 
-  success = device->init_nbor(nbor,nlocal,host_nlocal,nall,maxspecial,_gpu_host,
-                  max_nbors,cell_size,false,_threads_per_atom);
-  if (success!=0)
-    return success;
-
   if (ucl_device!=device->gpu) _compiled=false;
 
   ucl_device=device->gpu;
   atom=&device->atom;
 
   _block_size=device->pair_block_size();
-  compile_kernels(*ucl_device,pair_program,k_name);
+  compile_kernels(*ucl_device,pair_program,k_name,onetype);
+
+  if (_threads_per_atom>1 && gpu_nbor==0) {
+    nbor->packing(true);
+    _nbor_data=&(nbor->dev_packed);
+  } else
+    _nbor_data=&(nbor->dev_nbor);
+
+  success = device->init_nbor(nbor,nlocal,host_nlocal,nall,maxspecial,_gpu_host,
+                  max_nbors,cell_size,false,_threads_per_atom);
+  if (success!=0)
+    return success;
 
   // Initialize host-device load balancer
   hd_balancer.init(device,gpu_nbor,gpu_split);
@@ -102,8 +110,8 @@ int BaseAtomicT::init_atomic(const int nlocal, const int nall,
 }
 
 template <class numtyp, class acctyp>
-void BaseAtomicT::estimate_gpu_overhead() {
-  device->estimate_gpu_overhead(1,_gpu_overhead,_driver_overhead);
+void BaseAtomicT::estimate_gpu_overhead(const int add_kernels) {
+  device->estimate_gpu_overhead(1+add_kernels,_gpu_overhead,_driver_overhead);
 }
 
 template <class numtyp, class acctyp>
@@ -164,8 +172,8 @@ inline void BaseAtomicT::build_nbor_list(const int inum, const int host_inum,
   atom->cast_copy_x(host_x,host_type);
 
   int mn;
-  nbor->build_nbor_list(host_x, inum, host_inum, nall, *atom, sublo, subhi, tag,
-                        nspecial, special, success, mn);
+  nbor->build_nbor_list(host_x, inum, host_inum, nall, *atom, sublo, subhi,
+                        tag, nspecial, special, success, mn, ans->error_flag);
 
   double bytes=ans->gpu_bytes()+nbor->gpu_bytes();
   if (bytes>_max_an_bytes)
@@ -177,13 +185,27 @@ inline void BaseAtomicT::build_nbor_list(const int inum, const int host_inum,
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
 void BaseAtomicT::compute(const int f_ago, const int inum_full,
-                               const int nall, double **host_x, int *host_type,
-                               int *ilist, int *numj, int **firstneigh,
-                               const bool eflag, const bool vflag,
-                               const bool eatom, const bool vatom,
-                               int &host_start, const double cpu_time,
-                               bool &success) {
+                          const int nall, double **host_x, int *host_type,
+                          int *ilist, int *numj, int **firstneigh,
+                          const bool eflag_in, const bool vflag_in,
+                          const bool eatom, const bool vatom,
+                          int &host_start, const double cpu_time,
+                          bool &success) {
   acc_timers();
+  int eflag, vflag;
+  if (eatom) eflag=2;
+  else if (eflag_in) eflag=1;
+  else eflag=0;
+  if (vatom) vflag=2;
+  else if (vflag_in) vflag=1;
+  else vflag=0;
+
+  #ifdef LAL_NO_BLOCK_REDUCE
+  if (eflag) eflag=2;
+  if (vflag) vflag=2;
+  #endif
+
+  set_kernel(eflag,vflag);
   if (inum_full==0) {
     host_start=0;
     // Make sure textures are correct if realloc by a different hybrid style
@@ -207,8 +229,8 @@ void BaseAtomicT::compute(const int f_ago, const int inum_full,
   hd_balancer.start_timer();
   atom->add_x_data(host_x,host_type);
 
-  loop(eflag,vflag);
-  ans->copy_answers(eflag,vflag,eatom,vatom,ilist);
+  const int red_blocks=loop(eflag,vflag);
+  ans->copy_answers(eflag_in,vflag_in,eatom,vatom,ilist,red_blocks);
   device->add_ans_object(ans);
   hd_balancer.stop_timer();
 }
@@ -218,14 +240,28 @@ void BaseAtomicT::compute(const int f_ago, const int inum_full,
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
 int ** BaseAtomicT::compute(const int ago, const int inum_full,
-                                 const int nall, double **host_x, int *host_type,
-                                 double *sublo, double *subhi, tagint *tag,
-                                 int **nspecial, tagint **special, const bool eflag,
-                                 const bool vflag, const bool eatom,
-                                 const bool vatom, int &host_start,
-                                 int **ilist, int **jnum,
-                                 const double cpu_time, bool &success) {
+                            const int nall, double **host_x, int *host_type,
+                            double *sublo, double *subhi, tagint *tag,
+                            int **nspecial, tagint **special,
+                            const bool eflag_in, const bool vflag_in,
+                            const bool eatom, const bool vatom,
+                            int &host_start, int **ilist, int **jnum,
+                            const double cpu_time, bool &success) {
   acc_timers();
+  int eflag, vflag;
+  if (eatom) eflag=2;
+  else if (eflag_in) eflag=1;
+  else eflag=0;
+  if (vatom) vflag=2;
+  else if (vflag_in) vflag=1;
+  else vflag=0;
+
+  #ifdef LAL_NO_BLOCK_REDUCE
+  if (eflag) eflag=2;
+  if (vflag) vflag=2;
+  #endif
+
+  set_kernel(eflag,vflag);
   if (inum_full==0) {
     host_start=0;
     // Make sure textures are correct if realloc by a different hybrid style
@@ -254,8 +290,8 @@ int ** BaseAtomicT::compute(const int ago, const int inum_full,
   *ilist=nbor->host_ilist.begin();
   *jnum=nbor->host_acc.begin();
 
-  loop(eflag,vflag);
-  ans->copy_answers(eflag,vflag,eatom,vatom);
+  const int red_blocks=loop(eflag,vflag);
+  ans->copy_answers(eflag_in,vflag_in,eatom,vatom,red_blocks);
   device->add_ans_object(ans);
   hd_balancer.stop_timer();
 
@@ -270,19 +306,46 @@ double BaseAtomicT::host_memory_usage_atomic() const {
 
 template <class numtyp, class acctyp>
 void BaseAtomicT::compile_kernels(UCL_Device &dev, const void *pair_str,
-                                  const char *kname) {
-  if (_compiled)
+                                  const char *kname, const int onetype) {
+  if (_compiled && _onetype==onetype)
     return;
+  _onetype=onetype;
 
   std::string s_fast=std::string(kname)+"_fast";
   if (pair_program) delete pair_program;
   pair_program=new UCL_Program(dev);
-  pair_program->load_string(pair_str,device->compile_string().c_str());
+  std::string oclstring = device->compile_string()+" -DEVFLAG=1";
+  if (_onetype) oclstring+=" -DONETYPE="+device->toa(_onetype);
+  pair_program->load_string(pair_str,oclstring.c_str(),nullptr,screen);
   k_pair_fast.set_function(*pair_program,s_fast.c_str());
   k_pair.set_function(*pair_program,kname);
   pos_tex.get_texture(*pair_program,"pos_tex");
 
+  #if defined(LAL_OCL_EV_JIT)
+  oclstring = device->compile_string()+" -DEVFLAG=0";
+  if (_onetype) oclstring+=" -DONETYPE="+device->toa(_onetype);
+  if (pair_program_noev) delete pair_program_noev;
+  pair_program_noev=new UCL_Program(dev);
+  pair_program_noev->load_string(pair_str,oclstring.c_str(),nullptr,screen);
+  k_pair_noev.set_function(*pair_program_noev,s_fast.c_str());
+  #else
+  k_pair_sel = &k_pair_fast;
+  #endif
+
   _compiled=true;
+
+  #if defined(USE_OPENCL) && (defined(CL_VERSION_2_1) || defined(CL_VERSION_3_0))
+  if (dev.cl_device_version() >= 210) {
+    size_t mx_subgroup_sz = k_pair_fast.max_subgroup_size(_block_size);
+    #if defined(LAL_OCL_EV_JIT)
+    mx_subgroup_sz = std::min(mx_subgroup_sz, k_pair_noev.max_subgroup_size(_block_size));
+    #endif
+    if (_threads_per_atom > mx_subgroup_sz)
+      _threads_per_atom = mx_subgroup_sz;
+    device->set_simd_size(mx_subgroup_sz);
+  }
+  #endif
+
 }
 
 template class BaseAtomic<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_base_atomic.h b/lib/gpu/lal_base_atomic.h
index c97f42c50e..701675390f 100644
--- a/lib/gpu/lal_base_atomic.h
+++ b/lib/gpu/lal_base_atomic.h
@@ -53,10 +53,11 @@ class BaseAtomic {
   int init_atomic(const int nlocal, const int nall, const int max_nbors,
                   const int maxspecial, const double cell_size,
                   const double gpu_split, FILE *screen,
-                  const void *pair_program, const char *k_name);
+                  const void *pair_program, const char *k_name,
+                  const int onetype=0);
 
   /// Estimate the overhead for GPU context changes and CPU driver
-  void estimate_gpu_overhead();
+  void estimate_gpu_overhead(const int add_kernels=0);
 
   /// Check if there is enough storage for atom arrays and realloc if not
   /** \param success set to false if insufficient memory **/
@@ -100,7 +101,7 @@ class BaseAtomic {
   /// Accumulate timers
   inline void acc_timers() {
     if (device->time_device()) {
-      nbor->acc_timers();
+      nbor->acc_timers(screen);
       time_pair.add_to_total();
       atom->acc_timers();
       ans->acc_timers();
@@ -179,23 +180,31 @@ class BaseAtomic {
   Neighbor *nbor;
 
   // ------------------------- DEVICE KERNELS -------------------------
-  UCL_Program *pair_program;
-  UCL_Kernel k_pair_fast, k_pair;
+  UCL_Program *pair_program, *pair_program_noev;
+  UCL_Kernel k_pair_fast, k_pair, k_pair_noev, *k_pair_sel;
   inline int block_size() { return _block_size; }
+  inline void set_kernel(const int eflag, const int vflag) {
+    #if defined(LAL_OCL_EV_JIT)
+    if (eflag || vflag) k_pair_sel = &k_pair_fast;
+    else k_pair_sel = &k_pair_noev;
+    #endif
+  }
+
 
   // --------------------------- TEXTURES -----------------------------
   UCL_Texture pos_tex;
 
  protected:
   bool _compiled;
-  int _block_size, _threads_per_atom;
+  int _block_size, _threads_per_atom, _onetype;
   double _max_bytes, _max_an_bytes;
   double _gpu_overhead, _driver_overhead;
   UCL_D_Vec<int> *_nbor_data;
 
-  void compile_kernels(UCL_Device &dev, const void *pair_string, const char *k);
+  void compile_kernels(UCL_Device &dev, const void *pair_string, const char *k,
+                       const int onetype);
 
-  virtual void loop(const bool _eflag, const bool _vflag) = 0;
+  virtual int loop(const int eflag, const int vflag) = 0;
 };
 
 }
diff --git a/lib/gpu/lal_base_charge.cpp b/lib/gpu/lal_base_charge.cpp
index d5a6e06222..b0d08e4df7 100644
--- a/lib/gpu/lal_base_charge.cpp
+++ b/lib/gpu/lal_base_charge.cpp
@@ -27,6 +27,9 @@ BaseChargeT::BaseCharge() : _compiled(false), _max_bytes(0) {
   nbor=new Neighbor();
   pair_program=nullptr;
   ucl_device=nullptr;
+  #if defined(LAL_OCL_EV_JIT)
+  pair_program_noev=nullptr;
+  #endif
 }
 
 template <class numtyp, class acctyp>
@@ -36,6 +39,10 @@ BaseChargeT::~BaseCharge() {
   k_pair_fast.clear();
   k_pair.clear();
   if (pair_program) delete pair_program;
+  #if defined(LAL_OCL_EV_JIT)
+  k_pair_noev.clear();
+  if (pair_program_noev) delete pair_program_noev;
+  #endif
 }
 
 template <class numtyp, class acctyp>
@@ -64,21 +71,11 @@ int BaseChargeT::init_atomic(const int nlocal, const int nall,
     _gpu_host=1;
 
   _threads_per_atom=device->threads_per_charge();
-  if (_threads_per_atom>1 && gpu_nbor==0) {
-    nbor->packing(true);
-    _nbor_data=&(nbor->dev_packed);
-  } else
-    _nbor_data=&(nbor->dev_nbor);
 
   int success=device->init(*ans,true,false,nlocal,nall,maxspecial);
   if (success!=0)
     return success;
 
-  success = device->init_nbor(nbor,nlocal,host_nlocal,nall,maxspecial,_gpu_host,
-                  max_nbors,cell_size,false,_threads_per_atom);
-  if (success!=0)
-    return success;
-
   if (ucl_device!=device->gpu) _compiled=false;
 
   ucl_device=device->gpu;
@@ -88,6 +85,17 @@ int BaseChargeT::init_atomic(const int nlocal, const int nall,
   _block_bio_size=device->block_bio_pair();
   compile_kernels(*ucl_device,pair_program,k_name);
 
+  if (_threads_per_atom>1 && gpu_nbor==0) {
+    nbor->packing(true);
+    _nbor_data=&(nbor->dev_packed);
+  } else
+    _nbor_data=&(nbor->dev_nbor);
+
+  success = device->init_nbor(nbor,nlocal,host_nlocal,nall,maxspecial,_gpu_host,
+                  max_nbors,cell_size,false,_threads_per_atom);
+  if (success!=0)
+    return success;
+
   // Initialize host-device load balancer
   hd_balancer.init(device,gpu_nbor,gpu_split);
 
@@ -104,8 +112,8 @@ int BaseChargeT::init_atomic(const int nlocal, const int nall,
 }
 
 template <class numtyp, class acctyp>
-void BaseChargeT::estimate_gpu_overhead() {
-  device->estimate_gpu_overhead(1,_gpu_overhead,_driver_overhead);
+void BaseChargeT::estimate_gpu_overhead(const int add_kernels) {
+  device->estimate_gpu_overhead(1+add_kernels,_gpu_overhead,_driver_overhead);
 }
 
 template <class numtyp, class acctyp>
@@ -166,8 +174,8 @@ inline void BaseChargeT::build_nbor_list(const int inum, const int host_inum,
   atom->cast_copy_x(host_x,host_type);
 
   int mn;
-  nbor->build_nbor_list(host_x, inum, host_inum, nall, *atom, sublo, subhi, tag,
-                        nspecial, special, success, mn);
+  nbor->build_nbor_list(host_x, inum, host_inum, nall, *atom, sublo, subhi,
+                        tag, nspecial, special, success, mn, ans->error_flag);
 
   double bytes=ans->gpu_bytes()+nbor->gpu_bytes();
   if (bytes>_max_an_bytes)
@@ -179,14 +187,28 @@ inline void BaseChargeT::build_nbor_list(const int inum, const int host_inum,
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
 void BaseChargeT::compute(const int f_ago, const int inum_full,
-                               const int nall, double **host_x, int *host_type,
-                               int *ilist, int *numj, int **firstneigh,
-                               const bool eflag, const bool vflag,
-                               const bool eatom, const bool vatom,
-                               int &host_start, const double cpu_time,
-                               bool &success, double *host_q,
-                               const int nlocal, double *boxlo, double *prd) {
+                          const int nall, double **host_x, int *host_type,
+                          int *ilist, int *numj, int **firstneigh,
+                          const bool eflag_in, const bool vflag_in,
+                          const bool eatom, const bool vatom,
+                          int &host_start, const double cpu_time,
+                          bool &success, double *host_q,
+                          const int nlocal, double *boxlo, double *prd) {
   acc_timers();
+  int eflag, vflag;
+  if (eatom) eflag=2;
+  else if (eflag_in) eflag=1;
+  else eflag=0;
+  if (vatom) vflag=2;
+  else if (vflag_in) vflag=1;
+  else vflag=0;
+
+  #ifdef LAL_NO_BLOCK_REDUCE
+  if (eflag) eflag=2;
+  if (vflag) vflag=2;
+  #endif
+
+  set_kernel(eflag,vflag);
   if (inum_full==0) {
     host_start=0;
     // Make sure textures are correct if realloc by a different hybrid style
@@ -215,8 +237,8 @@ void BaseChargeT::compute(const int f_ago, const int inum_full,
   device->precompute(f_ago,nlocal,nall,host_x,host_type,success,host_q,
                      boxlo, prd);
 
-  loop(eflag,vflag);
-  ans->copy_answers(eflag,vflag,eatom,vatom,ilist);
+  const int red_blocks=loop(eflag,vflag);
+  ans->copy_answers(eflag_in,vflag_in,eatom,vatom,ilist,red_blocks);
   device->add_ans_object(ans);
   hd_balancer.stop_timer();
 }
@@ -226,15 +248,29 @@ void BaseChargeT::compute(const int f_ago, const int inum_full,
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
 int** BaseChargeT::compute(const int ago, const int inum_full,
-                                const int nall, double **host_x, int *host_type,
-                                double *sublo, double *subhi, tagint *tag,
-                                int **nspecial, tagint **special, const bool eflag,
-                                const bool vflag, const bool eatom,
-                                const bool vatom, int &host_start,
-                                int **ilist, int **jnum,
-                                const double cpu_time, bool &success,
-                                double *host_q, double *boxlo, double *prd) {
+                           const int nall, double **host_x, int *host_type,
+                           double *sublo, double *subhi, tagint *tag,
+                           int **nspecial, tagint **special,
+                           const bool eflag_in, const bool vflag_in,
+                           const bool eatom, const bool vatom, int &host_start,
+                           int **ilist, int **jnum,
+                           const double cpu_time, bool &success,
+                           double *host_q, double *boxlo, double *prd) {
   acc_timers();
+  int eflag, vflag;
+  if (eatom) eflag=2;
+  else if (eflag_in) eflag=1;
+  else eflag=0;
+  if (vatom) vflag=2;
+  else if (vflag_in) vflag=1;
+  else vflag=0;
+
+  #ifdef LAL_NO_BLOCK_REDUCE
+  if (eflag) eflag=2;
+  if (vflag) vflag=2;
+  #endif
+
+  set_kernel(eflag,vflag);
   if (inum_full==0) {
     host_start=0;
     // Make sure textures are correct if realloc by a different hybrid style
@@ -269,8 +305,8 @@ int** BaseChargeT::compute(const int ago, const int inum_full,
   device->precompute(ago,inum_full,nall,host_x,host_type,success,host_q,
                      boxlo, prd);
 
-  loop(eflag,vflag);
-  ans->copy_answers(eflag,vflag,eatom,vatom);
+  const int red_blocks=loop(eflag,vflag);
+  ans->copy_answers(eflag_in,vflag_in,eatom,vatom,red_blocks);
   device->add_ans_object(ans);
   hd_balancer.stop_timer();
 
@@ -292,13 +328,37 @@ void BaseChargeT::compile_kernels(UCL_Device &dev, const void *pair_str,
   std::string s_fast=std::string(kname)+"_fast";
   if (pair_program) delete pair_program;
   pair_program=new UCL_Program(dev);
-  pair_program->load_string(pair_str,device->compile_string().c_str());
+  std::string oclstring = device->compile_string()+" -DEVFLAG=1";
+  pair_program->load_string(pair_str,oclstring.c_str(),nullptr,screen);
   k_pair_fast.set_function(*pair_program,s_fast.c_str());
   k_pair.set_function(*pair_program,kname);
   pos_tex.get_texture(*pair_program,"pos_tex");
   q_tex.get_texture(*pair_program,"q_tex");
 
+  #if defined(LAL_OCL_EV_JIT)
+  oclstring = device->compile_string()+" -DEVFLAG=0";
+  if (pair_program_noev) delete pair_program_noev;
+  pair_program_noev=new UCL_Program(dev);
+  pair_program_noev->load_string(pair_str,oclstring.c_str(),nullptr,screen);
+  k_pair_noev.set_function(*pair_program_noev,s_fast.c_str());
+  #else
+  k_pair_sel = &k_pair_fast;
+  #endif
+
   _compiled=true;
+
+  #if defined(USE_OPENCL) && (defined(CL_VERSION_2_1) || defined(CL_VERSION_3_0))
+  if (dev.cl_device_version() >= 210) {
+    size_t mx_subgroup_sz = k_pair_fast.max_subgroup_size(_block_size);
+    #if defined(LAL_OCL_EV_JIT)
+    mx_subgroup_sz = std::min(mx_subgroup_sz, k_pair_noev.max_subgroup_size(_block_size));
+    #endif
+    if (_threads_per_atom > mx_subgroup_sz)
+      _threads_per_atom = mx_subgroup_sz;
+    device->set_simd_size(mx_subgroup_sz);
+  }
+  #endif
+
 }
 
 template class BaseCharge<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_base_charge.h b/lib/gpu/lal_base_charge.h
index b6d3e9e3f8..6b8761092a 100644
--- a/lib/gpu/lal_base_charge.h
+++ b/lib/gpu/lal_base_charge.h
@@ -57,7 +57,7 @@ class BaseCharge {
                   const void *pair_program, const char *k_name);
 
   /// Estimate the overhead for GPU context changes and CPU driver
-  void estimate_gpu_overhead();
+  void estimate_gpu_overhead(const int add_kernels=0);
 
   /// Check if there is enough storage for atom arrays and realloc if not
   /** \param success set to false if insufficient memory **/
@@ -103,7 +103,7 @@ class BaseCharge {
   /// Accumulate timers
   inline void acc_timers() {
     if (device->time_device()) {
-      nbor->acc_timers();
+      nbor->acc_timers(screen);
       time_pair.add_to_total();
       atom->acc_timers();
       ans->acc_timers();
@@ -177,9 +177,15 @@ class BaseCharge {
   Neighbor *nbor;
 
   // ------------------------- DEVICE KERNELS -------------------------
-  UCL_Program *pair_program;
-  UCL_Kernel k_pair_fast, k_pair;
+  UCL_Program *pair_program, *pair_program_noev;
+  UCL_Kernel k_pair_fast, k_pair, k_pair_noev, *k_pair_sel;
   inline int block_size() { return _block_size; }
+  inline void set_kernel(const int eflag, const int vflag) {
+    #if defined(LAL_OCL_EV_JIT)
+    if (eflag || vflag) k_pair_sel = &k_pair_fast;
+    else k_pair_sel = &k_pair_noev;
+    #endif
+  }
 
   // --------------------------- TEXTURES -----------------------------
   UCL_Texture pos_tex;
@@ -194,7 +200,7 @@ class BaseCharge {
 
   void compile_kernels(UCL_Device &dev, const void *pair_string, const char *k);
 
-  virtual void loop(const bool _eflag, const bool _vflag) = 0;
+  virtual int loop(const int eflag, const int vflag) = 0;
 };
 
 }
diff --git a/lib/gpu/lal_base_dipole.cpp b/lib/gpu/lal_base_dipole.cpp
index 57773a3b80..9781065b13 100644
--- a/lib/gpu/lal_base_dipole.cpp
+++ b/lib/gpu/lal_base_dipole.cpp
@@ -27,6 +27,9 @@ BaseDipoleT::BaseDipole() : _compiled(false), _max_bytes(0) {
   nbor=new Neighbor();
   pair_program=nullptr;
   ucl_device=nullptr;
+  #if defined(LAL_OCL_EV_JIT)
+  pair_program_noev=nullptr;
+  #endif
 }
 
 template <class numtyp, class acctyp>
@@ -36,6 +39,10 @@ BaseDipoleT::~BaseDipole() {
   k_pair_fast.clear();
   k_pair.clear();
   if (pair_program) delete pair_program;
+  #if defined(LAL_OCL_EV_JIT)
+  k_pair_noev.clear();
+  if (pair_program_noev) delete pair_program_noev;
+  #endif
 }
 
 template <class numtyp, class acctyp>
@@ -65,30 +72,30 @@ int BaseDipoleT::init_atomic(const int nlocal, const int nall,
     _gpu_host=1;
 
   _threads_per_atom=device->threads_per_charge();
-  if (_threads_per_atom>1 && gpu_nbor==0) {
-    nbor->packing(true);
-    _nbor_data=&(nbor->dev_packed);
-  } else
-    _nbor_data=&(nbor->dev_nbor);
 
   int success=device->init(*ans,true,true,nlocal,nall,maxspecial);
   if (success!=0)
     return success;
 
-  success = device->init_nbor(nbor,nlocal,host_nlocal,nall,maxspecial,_gpu_host,
-                  max_nbors,cell_size,false,_threads_per_atom);
-  if (success!=0)
-    return success;
-
   if (ucl_device!=device->gpu) _compiled=false;
 
   ucl_device=device->gpu;
   atom=&device->atom;
 
   _block_size=device->pair_block_size();
-  _block_bio_size=device->block_bio_pair();
   compile_kernels(*ucl_device,pair_program,k_name);
 
+  if (_threads_per_atom>1 && gpu_nbor==0) {
+    nbor->packing(true);
+    _nbor_data=&(nbor->dev_packed);
+  } else
+    _nbor_data=&(nbor->dev_nbor);
+
+  success = device->init_nbor(nbor,nlocal,host_nlocal,nall,maxspecial,_gpu_host,
+                  max_nbors,cell_size,false,_threads_per_atom);
+  if (success!=0)
+    return success;
+
   // Initialize host-device load balancer
   hd_balancer.init(device,gpu_nbor,gpu_split);
 
@@ -168,8 +175,8 @@ inline void BaseDipoleT::build_nbor_list(const int inum, const int host_inum,
   atom->cast_copy_x(host_x,host_type);
 
   int mn;
-  nbor->build_nbor_list(host_x, inum, host_inum, nall, *atom, sublo, subhi, tag,
-                        nspecial, special, success, mn);
+  nbor->build_nbor_list(host_x, inum, host_inum, nall, *atom, sublo, subhi,
+                        tag, nspecial, special, success, mn, ans->error_flag);
 
   double bytes=ans->gpu_bytes()+nbor->gpu_bytes();
   if (bytes>_max_an_bytes)
@@ -183,12 +190,26 @@ template <class numtyp, class acctyp>
 void BaseDipoleT::compute(const int f_ago, const int inum_full,
                           const int nall, double **host_x, int *host_type,
                           int *ilist, int *numj, int **firstneigh,
-                          const bool eflag, const bool vflag,
+                          const bool eflag_in, const bool vflag_in,
                           const bool eatom, const bool vatom,
                           int &host_start, const double cpu_time,
                           bool &success, double *host_q, double **host_mu,
                           const int nlocal, double *boxlo, double *prd) {
   acc_timers();
+  int eflag, vflag;
+  if (eatom) eflag=2;
+  else if (eflag_in) eflag=1;
+  else eflag=0;
+  if (vatom) vflag=2;
+  else if (vflag_in) vflag=1;
+  else vflag=0;
+
+  #ifdef LAL_NO_BLOCK_REDUCE
+  if (eflag) eflag=2;
+  if (vflag) vflag=2;
+  #endif
+
+  set_kernel(eflag,vflag);
   if (inum_full==0) {
     host_start=0;
     // Make sure textures are correct if realloc by a different hybrid style
@@ -219,8 +240,8 @@ void BaseDipoleT::compute(const int f_ago, const int inum_full,
   device->precompute(f_ago,nlocal,nall,host_x,host_type,success,host_q,
                      boxlo, prd);
 
-  loop(eflag,vflag);
-  ans->copy_answers(eflag,vflag,eatom,vatom,ilist);
+  const int red_blocks=loop(eflag,vflag);
+  ans->copy_answers(eflag_in,vflag_in,eatom,vatom,ilist,red_blocks);
   device->add_ans_object(ans);
   hd_balancer.stop_timer();
 }
@@ -232,14 +253,28 @@ template <class numtyp, class acctyp>
 int** BaseDipoleT::compute(const int ago, const int inum_full,
                            const int nall, double **host_x, int *host_type,
                            double *sublo, double *subhi, tagint *tag,
-                           int **nspecial, tagint **special, const bool eflag,
-                           const bool vflag, const bool eatom,
-                           const bool vatom, int &host_start,
-                           int **ilist, int **jnum,
+                           int **nspecial, tagint **special,
+                           const bool eflag_in, const bool vflag_in,
+                           const bool eatom, const bool vatom,
+                           int &host_start, int **ilist, int **jnum,
                            const double cpu_time, bool &success,
                            double *host_q, double **host_mu,
                            double *boxlo, double *prd) {
   acc_timers();
+  int eflag, vflag;
+  if (eatom) eflag=2;
+  else if (eflag_in) eflag=1;
+  else eflag=0;
+  if (vatom) vflag=2;
+  else if (vflag_in) vflag=1;
+  else vflag=0;
+
+  #ifdef LAL_NO_BLOCK_REDUCE
+  if (eflag) eflag=2;
+  if (vflag) vflag=2;
+  #endif
+
+  set_kernel(eflag,vflag);
   if (inum_full==0) {
     host_start=0;
     // Make sure textures are correct if realloc by a different hybrid style
@@ -277,8 +312,8 @@ int** BaseDipoleT::compute(const int ago, const int inum_full,
   device->precompute(ago,inum_full,nall,host_x,host_type,success,host_q,
                      boxlo, prd);
 
-  loop(eflag,vflag);
-  ans->copy_answers(eflag,vflag,eatom,vatom);
+  const int red_blocks=loop(eflag,vflag);
+  ans->copy_answers(eflag_in,vflag_in,eatom,vatom,red_blocks);
   device->add_ans_object(ans);
   hd_balancer.stop_timer();
 
@@ -300,14 +335,38 @@ void BaseDipoleT::compile_kernels(UCL_Device &dev, const void *pair_str,
   std::string s_fast=std::string(kname)+"_fast";
   if (pair_program) delete pair_program;
   pair_program=new UCL_Program(dev);
-  pair_program->load_string(pair_str,device->compile_string().c_str());
+  std::string oclstring = device->compile_string()+" -DEVFLAG=1";
+  pair_program->load_string(pair_str,oclstring.c_str(),nullptr,screen);
   k_pair_fast.set_function(*pair_program,s_fast.c_str());
   k_pair.set_function(*pair_program,kname);
   pos_tex.get_texture(*pair_program,"pos_tex");
   q_tex.get_texture(*pair_program,"q_tex");
   mu_tex.get_texture(*pair_program,"mu_tex");
 
+  #if defined(LAL_OCL_EV_JIT)
+  oclstring = device->compile_string()+" -DEVFLAG=0";
+  if (pair_program_noev) delete pair_program_noev;
+  pair_program_noev=new UCL_Program(dev);
+  pair_program_noev->load_string(pair_str,oclstring.c_str(),nullptr,screen);
+  k_pair_noev.set_function(*pair_program_noev,s_fast.c_str());
+  #else
+  k_pair_sel = &k_pair_fast;
+  #endif
+
   _compiled=true;
+
+  #if defined(USE_OPENCL) && (defined(CL_VERSION_2_1) || defined(CL_VERSION_3_0))
+  if (dev.cl_device_version() >= 210) {
+    size_t mx_subgroup_sz = k_pair_fast.max_subgroup_size(_block_size);
+    #if defined(LAL_OCL_EV_JIT)
+    mx_subgroup_sz = std::min(mx_subgroup_sz, k_pair_noev.max_subgroup_size(_block_size));
+    #endif
+    if (_threads_per_atom > mx_subgroup_sz)
+      _threads_per_atom = mx_subgroup_sz;
+    device->set_simd_size(mx_subgroup_sz);
+  }
+  #endif
+
 }
 
 template class BaseDipole<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_base_dipole.h b/lib/gpu/lal_base_dipole.h
index 856b69b56b..f7cefd9066 100644
--- a/lib/gpu/lal_base_dipole.h
+++ b/lib/gpu/lal_base_dipole.h
@@ -102,7 +102,7 @@ class BaseDipole {
   /// Accumulate timers
   inline void acc_timers() {
     if (device->time_device()) {
-      nbor->acc_timers();
+      nbor->acc_timers(screen);
       time_pair.add_to_total();
       atom->acc_timers();
       ans->acc_timers();
@@ -176,9 +176,16 @@ class BaseDipole {
   Neighbor *nbor;
 
   // ------------------------- DEVICE KERNELS -------------------------
-  UCL_Program *pair_program;
-  UCL_Kernel k_pair_fast, k_pair;
+  UCL_Program *pair_program, *pair_program_noev;
+  UCL_Kernel k_pair_fast, k_pair, k_pair_noev, *k_pair_sel;
   inline int block_size() { return _block_size; }
+  inline void set_kernel(const int eflag, const int vflag) {
+    #if defined(LAL_OCL_EV_JIT)
+    if (eflag || vflag) k_pair_sel = &k_pair_fast;
+    else k_pair_sel = &k_pair_noev;
+    #endif
+  }
+
 
   // --------------------------- TEXTURES -----------------------------
   UCL_Texture pos_tex;
@@ -187,14 +194,14 @@ class BaseDipole {
 
  protected:
   bool _compiled;
-  int _block_size, _block_bio_size, _threads_per_atom;
+  int _block_size, _threads_per_atom;
   double  _max_bytes, _max_an_bytes;
   double _gpu_overhead, _driver_overhead;
   UCL_D_Vec<int> *_nbor_data;
 
   void compile_kernels(UCL_Device &dev, const void *pair_string, const char *k);
 
-  virtual void loop(const bool _eflag, const bool _vflag) = 0;
+  virtual int loop(const int eflag, const int vflag) = 0;
 };
 
 }
diff --git a/lib/gpu/lal_base_dpd.cpp b/lib/gpu/lal_base_dpd.cpp
index e4fd80fcc3..4b6a964bfb 100644
--- a/lib/gpu/lal_base_dpd.cpp
+++ b/lib/gpu/lal_base_dpd.cpp
@@ -27,6 +27,9 @@ BaseDPDT::BaseDPD() : _compiled(false), _max_bytes(0) {
   nbor=new Neighbor();
   pair_program=nullptr;
   ucl_device=nullptr;
+  #if defined(LAL_OCL_EV_JIT)
+  pair_program_noev=nullptr;
+  #endif
 }
 
 template <class numtyp, class acctyp>
@@ -36,6 +39,10 @@ BaseDPDT::~BaseDPD() {
   k_pair_fast.clear();
   k_pair.clear();
   if (pair_program) delete pair_program;
+  #if defined(LAL_OCL_EV_JIT)
+  k_pair_noev.clear();
+  if (pair_program_noev) delete pair_program_noev;
+  #endif
 }
 
 template <class numtyp, class acctyp>
@@ -47,9 +54,9 @@ int BaseDPDT::bytes_per_atom_atomic(const int max_nbors) const {
 template <class numtyp, class acctyp>
 int BaseDPDT::init_atomic(const int nlocal, const int nall,
                           const int max_nbors, const int maxspecial,
-                          const double cell_size,
-                          const double gpu_split, FILE *_screen,
-                          const void *pair_program, const char *k_name) {
+                          const double cell_size, const double gpu_split,
+                          FILE *_screen, const void *pair_program,
+                          const char *k_name, const int onetype) {
   screen=_screen;
 
   int gpu_nbor=0;
@@ -63,31 +70,30 @@ int BaseDPDT::init_atomic(const int nlocal, const int nall,
   if (host_nlocal>0)
     _gpu_host=1;
 
-  _threads_per_atom=device->threads_per_charge();
-  if (_threads_per_atom>1 && gpu_nbor==0) {
-    nbor->packing(true);
-    _nbor_data=&(nbor->dev_packed);
-  } else
-    _nbor_data=&(nbor->dev_nbor);
+  _threads_per_atom=device->threads_per_atom();
 
   int success=device->init(*ans,false,false,nlocal,nall,maxspecial,true);
   if (success!=0)
     return success;
 
-  success = device->init_nbor(nbor,nlocal,host_nlocal,nall,maxspecial,_gpu_host,
-                  max_nbors,cell_size,false,_threads_per_atom);
-
-  if (success!=0)
-    return success;
-
   if (ucl_device!=device->gpu) _compiled=false;
 
   ucl_device=device->gpu;
   atom=&device->atom;
 
   _block_size=device->pair_block_size();
-  _block_bio_size=device->block_bio_pair();
-  compile_kernels(*ucl_device,pair_program,k_name);
+  compile_kernels(*ucl_device,pair_program,k_name,onetype);
+
+  if (_threads_per_atom>1 && gpu_nbor==0) {
+    nbor->packing(true);
+    _nbor_data=&(nbor->dev_packed);
+  } else
+    _nbor_data=&(nbor->dev_nbor);
+
+  success = device->init_nbor(nbor,nlocal,host_nlocal,nall,maxspecial,_gpu_host,
+                  max_nbors,cell_size,false,_threads_per_atom);
+  if (success!=0)
+    return success;
 
   // Initialize host-device load balancer
   hd_balancer.init(device,gpu_nbor,gpu_split);
@@ -167,8 +173,8 @@ inline void BaseDPDT::build_nbor_list(const int inum, const int host_inum,
   atom->cast_copy_x(host_x,host_type);
 
   int mn;
-  nbor->build_nbor_list(host_x, inum, host_inum, nall, *atom, sublo, subhi, tag,
-                        nspecial, special, success, mn);
+  nbor->build_nbor_list(host_x, inum, host_inum, nall, *atom, sublo, subhi,
+                        tag, nspecial, special, success, mn, ans->error_flag);
 
   double bytes=ans->gpu_bytes()+nbor->gpu_bytes();
   if (bytes>_max_an_bytes)
@@ -179,16 +185,30 @@ inline void BaseDPDT::build_nbor_list(const int inum, const int host_inum,
 // Copy nbor list from host if necessary and then calculate forces, virials,..
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void BaseDPDT::compute(const int f_ago, const int inum_full,
-                       const int nall, double **host_x, int *host_type,
-                       int *ilist, int *numj, int **firstneigh,
-                       const bool eflag, const bool vflag,
-                       const bool eatom, const bool vatom,
-                       int &host_start, const double cpu_time,
-                       bool &success, tagint *tag, double **host_v,
-                       const double dtinvsqrt, const int seed, const int timestep,
+void BaseDPDT::compute(const int f_ago, const int inum_full, const int nall,
+                       double **host_x, int *host_type, int *ilist, int *numj,
+                       int **firstneigh, const bool eflag_in,
+                       const bool vflag_in, const bool eatom,
+                       const bool vatom, int &host_start,
+                       const double cpu_time, bool &success, tagint *tag,
+                       double **host_v, const double dtinvsqrt,
+                       const int seed, const int timestep,
                        const int nlocal, double *boxlo, double *prd) {
   acc_timers();
+  int eflag, vflag;
+  if (eatom) eflag=2;
+  else if (eflag_in) eflag=1;
+  else eflag=0;
+  if (vatom) vflag=2;
+  else if (vflag_in) vflag=1;
+  else vflag=0;
+
+  #ifdef LAL_NO_BLOCK_REDUCE
+  if (eflag) eflag=2;
+  if (vflag) vflag=2;
+  #endif
+
+  set_kernel(eflag,vflag);
   if (inum_full==0) {
     host_start=0;
     // Make sure textures are correct if realloc by a different hybrid style
@@ -218,8 +238,8 @@ void BaseDPDT::compute(const int f_ago, const int inum_full,
   _seed = seed;
   _timestep = timestep;
 
-  loop(eflag,vflag);
-  ans->copy_answers(eflag,vflag,eatom,vatom,ilist);
+  const int red_blocks=loop(eflag,vflag);
+  ans->copy_answers(eflag_in,vflag_in,eatom,vatom,ilist,red_blocks);
   device->add_ans_object(ans);
   hd_balancer.stop_timer();
 }
@@ -231,8 +251,8 @@ template <class numtyp, class acctyp>
 int** BaseDPDT::compute(const int ago, const int inum_full,
                         const int nall, double **host_x, int *host_type,
                         double *sublo, double *subhi, tagint *tag,
-                        int **nspecial, tagint **special, const bool eflag,
-                        const bool vflag, const bool eatom,
+                        int **nspecial, tagint **special, const bool eflag_in,
+                        const bool vflag_in, const bool eatom,
                         const bool vatom, int &host_start,
                         int **ilist, int **jnum,
                         const double cpu_time, bool &success,
@@ -240,6 +260,20 @@ int** BaseDPDT::compute(const int ago, const int inum_full,
                         const int seed, const int timestep,
                         double *boxlo, double *prd) {
   acc_timers();
+  int eflag, vflag;
+  if (eatom) eflag=2;
+  else if (eflag_in) eflag=1;
+  else eflag=0;
+  if (vatom) vflag=2;
+  else if (vflag_in) vflag=1;
+  else vflag=0;
+
+  #ifdef LAL_NO_BLOCK_REDUCE
+  if (eflag) eflag=2;
+  if (vflag) vflag=2;
+  #endif
+
+  set_kernel(eflag,vflag);
   if (inum_full==0) {
     host_start=0;
     // Make sure textures are correct if realloc by a different hybrid style
@@ -275,8 +309,8 @@ int** BaseDPDT::compute(const int ago, const int inum_full,
   _seed = seed;
   _timestep = timestep;
 
-  loop(eflag,vflag);
-  ans->copy_answers(eflag,vflag,eatom,vatom);
+  const int red_blocks=loop(eflag,vflag);
+  ans->copy_answers(eflag_in,vflag_in,eatom,vatom,red_blocks);
   device->add_ans_object(ans);
   hd_balancer.stop_timer();
 
@@ -291,20 +325,48 @@ double BaseDPDT::host_memory_usage_atomic() const {
 
 template <class numtyp, class acctyp>
 void BaseDPDT::compile_kernels(UCL_Device &dev, const void *pair_str,
-                                  const char *kname) {
-  if (_compiled)
+                               const char *kname, const int onetype) {
+  if (_compiled && _onetype==onetype)
     return;
 
+  _onetype=onetype;
+
   std::string s_fast=std::string(kname)+"_fast";
   if (pair_program) delete pair_program;
   pair_program=new UCL_Program(dev);
-  pair_program->load_string(pair_str,device->compile_string().c_str());
+  std::string oclstring = device->compile_string()+" -DEVFLAG=1";
+  if (_onetype) oclstring+=" -DONETYPE="+device->toa(_onetype);
+  pair_program->load_string(pair_str,oclstring.c_str(),nullptr,screen);
   k_pair_fast.set_function(*pair_program,s_fast.c_str());
   k_pair.set_function(*pair_program,kname);
   pos_tex.get_texture(*pair_program,"pos_tex");
   vel_tex.get_texture(*pair_program,"vel_tex");
 
+  #if defined(LAL_OCL_EV_JIT)
+  oclstring = device->compile_string()+" -DEVFLAG=0";
+  if (_onetype) oclstring+=" -DONETYPE="+device->toa(_onetype);
+  if (pair_program_noev) delete pair_program_noev;
+  pair_program_noev=new UCL_Program(dev);
+  pair_program_noev->load_string(pair_str,oclstring.c_str(),nullptr,screen);
+  k_pair_noev.set_function(*pair_program_noev,s_fast.c_str());
+  #else
+  k_pair_sel = &k_pair_fast;
+  #endif
+
   _compiled=true;
+
+  #if defined(USE_OPENCL) && (defined(CL_VERSION_2_1) || defined(CL_VERSION_3_0))
+  if (dev.cl_device_version() >= 210) {
+    size_t mx_subgroup_sz = k_pair_fast.max_subgroup_size(_block_size);
+    #if defined(LAL_OCL_EV_JIT)
+    mx_subgroup_sz = std::min(mx_subgroup_sz, k_pair_noev.max_subgroup_size(_block_size));
+    #endif
+    if (_threads_per_atom > mx_subgroup_sz)
+      _threads_per_atom = mx_subgroup_sz;
+    device->set_simd_size(mx_subgroup_sz);
+  }
+  #endif
+
 }
 
 template class BaseDPD<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_base_dpd.h b/lib/gpu/lal_base_dpd.h
index 5d1573c1a9..9eb56993af 100644
--- a/lib/gpu/lal_base_dpd.h
+++ b/lib/gpu/lal_base_dpd.h
@@ -52,7 +52,8 @@ class BaseDPD {
   int init_atomic(const int nlocal, const int nall, const int max_nbors,
                   const int maxspecial, const double cell_size,
                   const double gpu_split, FILE *screen,
-                  const void *pair_program, const char *k_name);
+                  const void *pair_program, const char *k_name,
+                  const int onetype=0);
 
   /// Estimate the overhead for GPU context changes and CPU driver
   void estimate_gpu_overhead();
@@ -101,7 +102,7 @@ class BaseDPD {
   /// Accumulate timers
   inline void acc_timers() {
     if (device->time_device()) {
-      nbor->acc_timers();
+      nbor->acc_timers(screen);
       time_pair.add_to_total();
       atom->acc_timers();
       ans->acc_timers();
@@ -177,9 +178,16 @@ class BaseDPD {
   Neighbor *nbor;
 
   // ------------------------- DEVICE KERNELS -------------------------
-  UCL_Program *pair_program;
-  UCL_Kernel k_pair_fast, k_pair;
+  UCL_Program *pair_program, *pair_program_noev;
+  UCL_Kernel k_pair_fast, k_pair, k_pair_noev, *k_pair_sel;
   inline int block_size() { return _block_size; }
+  inline void set_kernel(const int eflag, const int vflag) {
+    #if defined(LAL_OCL_EV_JIT)
+    if (eflag || vflag) k_pair_sel = &k_pair_fast;
+    else k_pair_sel = &k_pair_noev;
+    #endif
+  }
+
 
   // --------------------------- TEXTURES -----------------------------
   UCL_Texture pos_tex;
@@ -191,13 +199,14 @@ class BaseDPD {
 
  protected:
   bool _compiled;
-  int _block_size, _block_bio_size, _threads_per_atom;
+  int _block_size, _threads_per_atom, _onetype;
   double  _max_bytes, _max_an_bytes;
   double _gpu_overhead, _driver_overhead;
   UCL_D_Vec<int> *_nbor_data;
 
-  void compile_kernels(UCL_Device &dev, const void *pair_string, const char *k);
-  virtual void loop(const bool _eflag, const bool _vflag) = 0;
+  void compile_kernels(UCL_Device &dev, const void *pair_string,
+                       const char *k, const int onetype);
+  virtual int loop(const int eflag, const int vflag) = 0;
 };
 
 }
diff --git a/lib/gpu/lal_base_ellipsoid.cpp b/lib/gpu/lal_base_ellipsoid.cpp
index 524705ed41..98411a8033 100644
--- a/lib/gpu/lal_base_ellipsoid.cpp
+++ b/lib/gpu/lal_base_ellipsoid.cpp
@@ -29,7 +29,8 @@ const char *ellipsoid_nbor=0;
 extern Device<PRECISION,ACC_PRECISION> global_device;
 
 template <class numtyp, class acctyp>
-BaseEllipsoidT::BaseEllipsoid() : _compiled(false), _max_bytes(0) {
+BaseEllipsoidT::BaseEllipsoid() : _compiled(false), _max_bytes(0),
+                                  host_olist_size(0) {
   device=&global_device;
   ans=new Answer<numtyp,acctyp>();
   nbor=new Neighbor();
@@ -37,6 +38,10 @@ BaseEllipsoidT::BaseEllipsoid() : _compiled(false), _max_bytes(0) {
   ellipsoid_program=nullptr;
   lj_program=nullptr;
   ucl_device=nullptr;
+  #if defined(LAL_OCL_EV_JIT)
+  ellipsoid_program_noev=nullptr;
+  lj_program_noev=nullptr;
+  #endif
 }
 
 template <class numtyp, class acctyp>
@@ -53,6 +58,14 @@ BaseEllipsoidT::~BaseEllipsoid() {
   if (nbor_program) delete nbor_program;
   if (ellipsoid_program) delete ellipsoid_program;
   if (lj_program) delete lj_program;
+  #if defined(LAL_OCL_EV_JIT)
+  k_ellipsoid_noev.clear();
+  k_ellipsoid_sphere_noev.clear();
+  k_sphere_ellipsoid_noev.clear();
+  k_lj_fast.clear();
+  if (ellipsoid_program_noev) delete ellipsoid_program_noev;
+  if (lj_program_noev) delete lj_program_noev;
+  #endif
 }
 
 template <class numtyp, class acctyp>
@@ -89,11 +102,6 @@ int BaseEllipsoidT::init_base(const int nlocal, const int nall,
   if (success!=0)
     return success;
 
-  success = device->init_nbor(nbor,nlocal,host_nlocal,nall,maxspecial,_gpu_host,
-                  max_nbors,cell_size,true,1);
-  if (success!=0)
-    return success;
-
   if (ucl_device!=device->gpu) _compiled=false;
 
   ucl_device=device->gpu;
@@ -102,6 +110,11 @@ int BaseEllipsoidT::init_base(const int nlocal, const int nall,
   _block_size=device->block_ellipse();
   compile_kernels(*ucl_device,ellipsoid_program,lj_program,k_name,ellip_sphere);
 
+  success = device->init_nbor(nbor,nlocal,host_nlocal,nall,maxspecial,_gpu_host,
+                  max_nbors,cell_size,true,1);
+  if (success!=0)
+    return success;
+
   // Initialize host-device load balancer
   hd_balancer.init(device,gpu_nbor,gpu_split);
 
@@ -133,12 +146,11 @@ int BaseEllipsoidT::init_base(const int nlocal, const int nall,
   if (_multiple_forms && gpu_nbor!=0)
     return -9;
 
-  if (_multiple_forms)
+  if (_multiple_forms) {
     ans->force.zero();
-
-  // Memory for ilist ordered by particle type
-  if (host_olist.alloc(nbor->max_atoms(),*ucl_device)!=UCL_SUCCESS)
-    return -3;
+    host_olist_size = nbor->max_atoms();
+    host_olist = new int[nbor->max_atoms()];
+  }
 
   _max_an_bytes=ans->gpu_bytes()+nbor->gpu_bytes();
 
@@ -160,7 +172,10 @@ template <class numtyp, class acctyp>
 void BaseEllipsoidT::clear_base() {
   // Output any timing information
   output_times();
-  host_olist.clear();
+  if (host_olist_size) {
+    host_olist_size = 0;
+    delete []host_olist;
+  }
 
   time_nbor1.clear();
   time_ellipsoid.clear();
@@ -206,10 +221,14 @@ void BaseEllipsoidT::output_times() {
   MPI_Reduce(&_max_bytes,&mpi_max_bytes,1,MPI_DOUBLE,MPI_MAX,0,
              device->replica());
   double max_mb=mpi_max_bytes/(1024*1024);
-  double t_time=times[0]+times[1]+times[2]+times[3]+times[4]+times[5];
+
+  #ifdef USE_OPENCL
+  // Workaround for timing issue on Intel OpenCL
+  if (times[3] > 80e6) times[3]=0.0;
+  #endif
 
   if (device->replica_me()==0)
-    if (screen && times[5]>0.0) {
+    if (screen && times[7]>0.0) {
       int replica_size=device->replica_size();
 
       fprintf(screen,"\n\n-------------------------------------");
@@ -218,9 +237,8 @@ void BaseEllipsoidT::output_times() {
       fprintf(screen,"\n-------------------------------------");
       fprintf(screen,"--------------------------------\n");
 
-      if (device->procs_per_gpu()==1 && t_time>0) {
+      if (device->procs_per_gpu()==1 && times[3]>0) {
         fprintf(screen,"Data Transfer:   %.4f s.\n",times[0]/replica_size);
-        fprintf(screen,"Data Cast/Pack:  %.4f s.\n",times[5]/replica_size);
         fprintf(screen,"Neighbor copy:   %.4f s.\n",times[1]/replica_size);
         if (nbor->gpu_nbor()>0)
           fprintf(screen,"Neighbor build:  %.4f s.\n",times[2]/replica_size);
@@ -229,13 +247,15 @@ void BaseEllipsoidT::output_times() {
         fprintf(screen,"Force calc:      %.4f s.\n",times[3]/replica_size);
         fprintf(screen,"LJ calc:         %.4f s.\n",times[4]/replica_size);
       }
-      if (nbor->gpu_nbor()==2)
-        fprintf(screen,"Neighbor (CPU):  %.4f s.\n",times[9]/replica_size);
       if (times[6]>0)
         fprintf(screen,"Device Overhead: %.4f s.\n",times[6]/replica_size);
       fprintf(screen,"Average split:   %.4f.\n",avg_split);
-      fprintf(screen,"Threads / atom:  %d.\n",_threads_per_atom);
+      fprintf(screen,"Lanes / atom:    %d.\n",_threads_per_atom);
+      fprintf(screen,"Vector width:    %d.\n", device->simd_size());
       fprintf(screen,"Max Mem / Proc:  %.2f MB.\n",max_mb);
+      if (nbor->gpu_nbor()==2)
+        fprintf(screen,"CPU Neighbor:    %.4f s.\n",times[9]/replica_size);
+      fprintf(screen,"CPU Cast/Pack:   %.4f s.\n",times[5]/replica_size);
       fprintf(screen,"CPU Driver_Time: %.4f s.\n",times[7]/replica_size);
       fprintf(screen,"CPU Idle_Time:   %.4f s.\n",times[8]/replica_size);
       fprintf(screen,"-------------------------------------");
@@ -256,11 +276,13 @@ void BaseEllipsoidT::pack_nbors(const int GX, const int BX, const int start,
   if (shared_types) {
     k_nbor_fast.set_size(GX,BX);
     k_nbor_fast.run(&atom->x, &cut_form, &nbor->dev_nbor, &stride, &start,
-                    &inum, &nbor->dev_packed, &form_low, &form_high);
+                    &inum, &nbor->dev_packed, &form_low, &form_high,
+                    &_threads_per_atom);
   } else {
     k_nbor.set_size(GX,BX);
     k_nbor.run(&atom->x, &cut_form, &ntypes, &nbor->dev_nbor, &stride,
-               &start, &inum, &nbor->dev_packed, &form_low, &form_high);
+               &start, &inum, &nbor->dev_packed, &form_low, &form_high,
+               &_threads_per_atom);
   }
 }
 
@@ -298,7 +320,7 @@ void BaseEllipsoidT::reset_nbors(const int nall, const int inum,
         p++;
       }
     }
-    nbor->get_host(inum,host_olist.begin(),numj,firstneigh,block_size());
+    nbor->get_host(inum,host_olist,numj,firstneigh,block_size());
     nbor->copy_unpacked(inum,mn);
     return;
   }
@@ -330,8 +352,8 @@ inline void BaseEllipsoidT::build_nbor_list(const int inum, const int host_inum,
   atom->cast_copy_x(host_x,host_type);
 
   int mn;
-  nbor->build_nbor_list(host_x, inum, host_inum, nall, *atom, sublo, subhi, tag,
-                        nspecial, special, success, mn);
+  nbor->build_nbor_list(host_x, inum, host_inum, nall, *atom, sublo, subhi,
+                        tag, nspecial, special, success, mn, ans->error_flag);
   nbor->copy_unpacked(inum,mn);
   _last_ellipse=inum;
   _max_last_ellipse=inum;
@@ -348,11 +370,18 @@ template <class numtyp, class acctyp>
 int* BaseEllipsoidT::compute(const int f_ago, const int inum_full,
                              const int nall, double **host_x, int *host_type,
                              int *ilist, int *numj, int **firstneigh,
-                             const bool eflag, const bool vflag,
+                             const bool eflag_in, const bool vflag_in,
                              const bool eatom, const bool vatom,
                              int &host_start, const double cpu_time,
                              bool &success, double **host_quat) {
   acc_timers();
+  int eflag, vflag;
+  if (eflag_in) eflag=2;
+  else eflag=0;
+  if (vflag_in) vflag=2;
+  else vflag=0;
+
+  set_kernel(eflag,vflag);
   if (inum_full==0) {
     host_start=0;
     zero_timers();
@@ -373,7 +402,7 @@ int* BaseEllipsoidT::compute(const int f_ago, const int inum_full,
   }
   int *list;
   if (_multiple_forms)
-    list=host_olist.begin();
+    list=host_olist;
   else
     list=ilist;
 
@@ -384,7 +413,7 @@ int* BaseEllipsoidT::compute(const int f_ago, const int inum_full,
   atom->add_quat_data();
 
   loop(eflag,vflag);
-  ans->copy_answers(eflag,vflag,eatom,vatom,list);
+  ans->copy_answers(eflag_in,vflag_in,eatom,vatom,list,inum);
   device->add_ans_object(ans);
   hd_balancer.stop_timer();
   return list;
@@ -394,15 +423,23 @@ int* BaseEllipsoidT::compute(const int f_ago, const int inum_full,
 // Reneighbor on GPU if necessary and then compute forces, virials, energies
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-int** BaseEllipsoidT::compute(const int ago, const int inum_full, const int nall,
-                              double **host_x, int *host_type, double *sublo,
-                              double *subhi, tagint *tag, int **nspecial,
-                              tagint **special, const bool eflag, const bool vflag,
+int** BaseEllipsoidT::compute(const int ago, const int inum_full,
+                              const int nall, double **host_x, int *host_type,
+                              double *sublo, double *subhi, tagint *tag,
+                              int **nspecial, tagint **special,
+                              const bool eflag_in, const bool vflag_in,
                               const bool eatom, const bool vatom,
                               int &host_start, int **ilist, int **jnum,
                               const double cpu_time, bool &success,
                               double **host_quat) {
   acc_timers();
+  int eflag, vflag;
+  if (eflag_in) eflag=2;
+  else eflag=0;
+  if (vflag_in) vflag=2;
+  else vflag=0;
+
+  set_kernel(eflag,vflag);
   if (inum_full==0) {
     host_start=0;
     zero_timers();
@@ -435,7 +472,7 @@ int** BaseEllipsoidT::compute(const int ago, const int inum_full, const int nall
   *jnum=nbor->host_acc.begin();
 
   loop(eflag,vflag);
-  ans->copy_answers(eflag,vflag,eatom,vatom);
+  ans->copy_answers(eflag_in,vflag_in,eatom,vatom,inum);
   device->add_ans_object(ans);
   hd_balancer.stop_timer();
 
@@ -462,25 +499,26 @@ void BaseEllipsoidT::compile_kernels(UCL_Device &dev,
   std::string s_lj=kns+"_lj";
   std::string s_lj_fast=kns+"_lj_fast";
 
-  std::string flags=device->compile_string();
+  std::string oclstring = device->compile_string()+" -DEVFLAG=1";
 
   if (nbor_program) delete nbor_program;
   nbor_program=new UCL_Program(dev);
-  nbor_program->load_string(ellipsoid_nbor,flags.c_str());
+  nbor_program->load_string(ellipsoid_nbor,oclstring.c_str(),nullptr,screen);
   k_nbor_fast.set_function(*nbor_program,"kernel_nbor_fast");
   k_nbor.set_function(*nbor_program,"kernel_nbor");
   neigh_tex.get_texture(*nbor_program,"pos_tex");
 
   if (ellipsoid_program) delete ellipsoid_program;
   ellipsoid_program=new UCL_Program(dev);
-  ellipsoid_program->load_string(ellipsoid_string,flags.c_str());
+  ellipsoid_program->load_string(ellipsoid_string,oclstring.c_str(),
+                                 nullptr,screen);
   k_ellipsoid.set_function(*ellipsoid_program,kname);
   pos_tex.get_texture(*ellipsoid_program,"pos_tex");
   quat_tex.get_texture(*ellipsoid_program,"quat_tex");
 
   if (lj_program) delete lj_program;
   lj_program=new UCL_Program(dev);
-  lj_program->load_string(lj_string,flags.c_str());
+  lj_program->load_string(lj_string,oclstring.c_str(),nullptr,screen);
   k_sphere_ellipsoid.set_function(*lj_program,s_sphere_ellipsoid.c_str());
   k_lj_fast.set_function(*lj_program,s_lj_fast.c_str());
   k_lj.set_function(*lj_program,s_lj.c_str());
@@ -489,7 +527,52 @@ void BaseEllipsoidT::compile_kernels(UCL_Device &dev,
   lj_pos_tex.get_texture(*lj_program,"pos_tex");
   lj_quat_tex.get_texture(*lj_program,"quat_tex");
 
+  #if defined(LAL_OCL_EV_JIT)
+  oclstring = device->compile_string()+" -DEVFLAG=0";
+  if (ellipsoid_program_noev) delete ellipsoid_program_noev;
+  ellipsoid_program_noev=new UCL_Program(dev);
+  ellipsoid_program_noev->load_string(ellipsoid_string,oclstring.c_str(),
+                                      nullptr,screen);
+  k_ellipsoid_noev.set_function(*ellipsoid_program_noev,kname);
+
+  if (lj_program_noev) delete lj_program_noev;
+  lj_program_noev=new UCL_Program(dev);
+  lj_program_noev->load_string(lj_string,oclstring.c_str(),nullptr,screen);
+  k_sphere_ellipsoid_noev.set_function(*lj_program_noev,
+                                       s_sphere_ellipsoid.c_str());
+  k_lj_fast_noev.set_function(*lj_program_noev,s_lj_fast.c_str());
+  if (e_s)
+    k_ellipsoid_sphere_noev.set_function(*lj_program_noev,
+                                         s_ellipsoid_sphere.c_str());
+  #else
+  k_elps_sel = &k_ellipsoid;
+  k_elps_sphere_sel = &k_ellipsoid_sphere;
+  k_sphere_elps_sel = &k_sphere_ellipsoid;
+  k_lj_sel = &k_lj_fast;
+  #endif
+
   _compiled=true;
+
+  #if defined(USE_OPENCL) && (defined(CL_VERSION_2_1) || defined(CL_VERSION_3_0))
+  if (dev.cl_device_version() >= 210) {
+    size_t mx_subgroup_sz = k_lj_fast.max_subgroup_size(_block_size);
+    mx_subgroup_sz = std::min(mx_subgroup_sz, k_ellipsoid.max_subgroup_size(_block_size));
+    mx_subgroup_sz = std::min(mx_subgroup_sz, k_sphere_ellipsoid.max_subgroup_size(_block_size));
+    if (e_s)
+      mx_subgroup_sz = std::min(mx_subgroup_sz, k_ellipsoid_sphere.max_subgroup_size(_block_size));
+    #if defined(LAL_OCL_EV_JIT)
+    mx_subgroup_sz = std::min(mx_subgroup_sz, k_lj_fast_noev.max_subgroup_size(_block_size));
+    mx_subgroup_sz = std::min(mx_subgroup_sz, k_ellipsoid_noev.max_subgroup_size(_block_size));
+    mx_subgroup_sz = std::min(mx_subgroup_sz, k_sphere_ellipsoid_noev.max_subgroup_size(_block_size));
+    if (e_s)
+      mx_subgroup_sz = std::min(mx_subgroup_sz, k_ellipsoid_sphere_noev.max_subgroup_size(_block_size));
+    #endif
+    if (_threads_per_atom > mx_subgroup_sz)
+      _threads_per_atom = mx_subgroup_sz;
+    device->set_simd_size(mx_subgroup_sz);
+  }
+  #endif
+
 }
 
 template class BaseEllipsoid<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_base_ellipsoid.h b/lib/gpu/lal_base_ellipsoid.h
index dc1e624a2f..f30a0062d2 100644
--- a/lib/gpu/lal_base_ellipsoid.h
+++ b/lib/gpu/lal_base_ellipsoid.h
@@ -88,10 +88,10 @@ class BaseEllipsoid {
     ans->resize(nlocal, success);
     if (_multiple_forms) ans->force.zero();
 
-    if (olist_size>static_cast<int>(host_olist.numel())) {
-      host_olist.clear();
-      int new_size=static_cast<int>(static_cast<double>(olist_size)*1.10);
-      success=success && (host_olist.alloc(new_size,*ucl_device)==UCL_SUCCESS);
+    if (olist_size>host_olist_size) {
+      if (host_olist_size) delete []host_olist;
+      host_olist_size=static_cast<int>(static_cast<double>(olist_size)*1.10);
+      host_olist = new int[host_olist_size];
     }
 
     nbor->resize(nlocal,host_inum,max_nbors,success);
@@ -116,7 +116,7 @@ class BaseEllipsoid {
   /// Accumulate timers
   inline void acc_timers() {
     if (device->time_device()) {
-      nbor->acc_timers();
+      nbor->acc_timers(screen);
       time_nbor1.add_to_total();
       time_ellipsoid.add_to_total();
       if (_multiple_forms) {
@@ -223,14 +223,40 @@ class BaseEllipsoid {
   /// Neighbor data
   Neighbor *nbor;
   /// ilist with particles sorted by type
-  UCL_H_Vec<int> host_olist;
+  int *host_olist;
+  int host_olist_size;
 
   // ------------------------- DEVICE KERNELS -------------------------
   UCL_Program *nbor_program, *ellipsoid_program, *lj_program;
+  UCL_Program *ellipsoid_program_noev, *lj_program_noev;
   UCL_Kernel k_nbor_fast, k_nbor;
   UCL_Kernel k_ellipsoid, k_ellipsoid_sphere, k_sphere_ellipsoid;
   UCL_Kernel k_lj_fast, k_lj;
+  UCL_Kernel k_ellipsoid_noev, k_ellipsoid_sphere_noev;
+  UCL_Kernel k_sphere_ellipsoid_noev, k_lj_fast_noev;
+  UCL_Kernel *k_elps_sel, *k_elps_sphere_sel, *k_sphere_elps_sel, *k_lj_sel;
   inline int block_size() { return _block_size; }
+  inline void set_kernel(const int eflag, const int vflag) {
+    #if defined(LAL_OCL_EV_JIT)
+    if (_multiple_forms == false) {
+      if (eflag || vflag) k_elps_sel = &k_ellipsoid;
+      else k_elps_sel = &k_ellipsoid_noev;
+    } else {
+      if (eflag || vflag) {
+        k_elps_sel = &k_ellipsoid;
+        k_elps_sphere_sel = &k_ellipsoid_sphere;
+        k_sphere_elps_sel = &k_sphere_ellipsoid;
+        k_lj_sel = &k_lj_fast;
+      } else {
+        k_elps_sel = &k_ellipsoid_noev;
+        k_elps_sphere_sel = &k_ellipsoid_sphere_noev;
+        k_sphere_elps_sel = &k_sphere_ellipsoid_noev;
+        k_lj_sel = &k_lj_fast_noev;
+      }
+    }
+    #endif
+  }
+
 
   // --------------------------- TEXTURES -----------------------------
   UCL_Texture pos_tex, quat_tex, lj_pos_tex, lj_quat_tex, neigh_tex;
@@ -240,7 +266,6 @@ class BaseEllipsoid {
   int _block_size, _threads_per_atom;
   double  _max_bytes, _max_an_bytes;
   double _gpu_overhead, _driver_overhead;
-  UCL_D_Vec<int> *_nbor_data;
 
   // True if we want to use fast GB-sphere or sphere-sphere calculations
   bool _multiple_forms;
@@ -250,7 +275,7 @@ class BaseEllipsoid {
   void compile_kernels(UCL_Device &dev, const void *ellipsoid_string,
                        const void *lj_string, const char *kname,const bool e_s);
 
-  virtual void loop(const bool _eflag, const bool _vflag) = 0;
+  virtual int loop(const int eflag, const int vflag) = 0;
 };
 
 }
diff --git a/lib/gpu/lal_base_three.cpp b/lib/gpu/lal_base_three.cpp
index cfc138aea2..660385eb56 100644
--- a/lib/gpu/lal_base_three.cpp
+++ b/lib/gpu/lal_base_three.cpp
@@ -20,7 +20,7 @@ namespace LAMMPS_AL {
 extern Device<PRECISION,ACC_PRECISION> global_device;
 
 template <class numtyp, class acctyp>
-BaseThreeT::BaseThree() : _compiled(false), _max_bytes(0) {
+BaseThreeT::BaseThree() : _compiled(false), _max_bytes(0), _onetype(-1) {
   device=&global_device;
   ans=new Answer<numtyp,acctyp>();
   nbor=new Neighbor();
@@ -29,6 +29,9 @@ BaseThreeT::BaseThree() : _compiled(false), _max_bytes(0) {
   #endif
   pair_program=nullptr;
   ucl_device=nullptr;
+  #if defined(LAL_OCL_EV_JIT)
+  pair_program_noev=nullptr;
+  #endif
 }
 
 template <class numtyp, class acctyp>
@@ -44,12 +47,18 @@ BaseThreeT::~BaseThree() {
   k_pair.clear();
   k_short_nbor.clear();
   if (pair_program) delete pair_program;
+  #if defined(LAL_OCL_EV_JIT)
+  k_three_center_noev.clear();
+  k_three_end_noev.clear();
+  k_pair_noev.clear();
+  if (pair_program_noev) delete pair_program_noev;
+  #endif
 }
 
 template <class numtyp, class acctyp>
 int BaseThreeT::bytes_per_atom_atomic(const int max_nbors) const {
   int b=device->atom.bytes_per_atom()+ans->bytes_per_atom()+
-         nbor->bytes_per_atom(max_nbors);
+    nbor->bytes_per_atom(max_nbors);
   #ifdef THREE_CONCURRENT
   b+=ans2->bytes_per_atom();
   #endif
@@ -62,7 +71,9 @@ int BaseThreeT::init_three(const int nlocal, const int nall,
                            const double cell_size, const double gpu_split,
                            FILE *_screen, const void *pair_program,
                            const char *two, const char *three_center,
-                           const char *three_end, const char *short_nbor) {
+                           const char *three_end, const char *short_nbor,
+                           const int onetype, const int onetype3,
+                           const int spq, const int tpa_override) {
   screen=_screen;
 
   int gpu_nbor=0;
@@ -77,24 +88,16 @@ int BaseThreeT::init_three(const int nlocal, const int nall,
   if (host_nlocal>0)
     _gpu_host=1;
 
-  _threads_per_atom=device->threads_per_atom();
-  if (_threads_per_atom>1 && gpu_nbor==0) { // neigh no and tpa > 1
-    nbor->packing(true);
-    _nbor_data=&(nbor->dev_packed);
-  } else  // neigh yes or tpa == 1
-    _nbor_data=&(nbor->dev_nbor);
-  if (_threads_per_atom*_threads_per_atom>device->warp_size())
-    return -10;
+  // Allow forcing threads per atom to 1 for tersoff due to subg sync issue
+  if (tpa_override)
+    _threads_per_atom=tpa_override;
+  else
+    _threads_per_atom=device->threads_per_three();
 
   int success=device->init(*ans,false,false,nlocal,nall,maxspecial);
   if (success!=0)
     return success;
 
-  success = device->init_nbor(nbor,nlocal,host_nlocal,nall,maxspecial,_gpu_host,
-                  max_nbors,cell_size,false,_threads_per_atom);
-  if (success!=0)
-    return success;
-
   if (ucl_device!=device->gpu) _compiled=false;
 
   ucl_device=device->gpu;
@@ -110,7 +113,19 @@ int BaseThreeT::init_three(const int nlocal, const int nall,
 
   _block_pair=device->pair_block_size();
   _block_size=device->block_ellipse();
-  compile_kernels(*ucl_device,pair_program,two,three_center,three_end,short_nbor);
+  compile_kernels(*ucl_device,pair_program,two,three_center,three_end,
+                  short_nbor,onetype,onetype3,spq);
+
+  while (_threads_per_atom*_threads_per_atom>device->simd_size())
+    _threads_per_atom = _threads_per_atom / 2;
+
+  if (_threads_per_atom*_threads_per_atom>device->simd_size())
+    return -10;
+
+  success = device->init_nbor(nbor,nall,host_nlocal,nall,maxspecial,
+                              _gpu_host,max_nbors,cell_size,true,1,true);
+  if (success!=0)
+    return success;
 
   // Initialize host-device load balancer
   hd_balancer.init(device,gpu_nbor,gpu_split);
@@ -121,22 +136,21 @@ int BaseThreeT::init_three(const int nlocal, const int nall,
 
   pos_tex.bind_float(atom->x,4);
 
+  int ef_nall=nall;
+  if (ef_nall==0)
+    ef_nall=2000;
+
   _max_an_bytes=ans->gpu_bytes()+nbor->gpu_bytes();
   #ifdef THREE_CONCURRENT
   _max_an_bytes+=ans2->gpu_bytes();
   #endif
 
-  int ef_nall=nall;
-  if (ef_nall==0)
-    ef_nall=2000;
-  dev_short_nbor.alloc(ef_nall*(2+max_nbors),*(this->ucl_device),UCL_READ_WRITE);
-
   return 0;
 }
 
 template <class numtyp, class acctyp>
-void BaseThreeT::estimate_gpu_overhead() {
-  device->estimate_gpu_overhead(1,_gpu_overhead,_driver_overhead);
+void BaseThreeT::estimate_gpu_overhead(const int add_kernels) {
+  device->estimate_gpu_overhead(4+add_kernels,_gpu_overhead,_driver_overhead);
 }
 
 template <class numtyp, class acctyp>
@@ -152,7 +166,6 @@ void BaseThreeT::clear_atomic() {
   time_pair.clear();
   hd_balancer.clear();
 
-  dev_short_nbor.clear();
   nbor->clear();
   ans->clear();
   #ifdef THREE_CONCURRENT
@@ -186,6 +199,7 @@ int * BaseThreeT::reset_nbors(const int nall, const int inum, const int nlist,
 
   // now the requirement is removed, allowing to work within pair hybrid
   nbor->get_host(nlist,ilist,numj,firstneigh,block_size());
+  nbor->copy_unpacked(nlist,mn);
 
   double bytes=ans->gpu_bytes()+nbor->gpu_bytes();
   #ifdef THREE_CONCURRENT
@@ -201,24 +215,32 @@ int * BaseThreeT::reset_nbors(const int nall, const int inum, const int nlist,
 // Build neighbor list on device
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-inline int BaseThreeT::build_nbor_list(const int inum, const int host_inum,
-                                       const int nall, double **host_x,
-                                       int *host_type, double *sublo,
-                                       double *subhi, tagint *tag,
-                                       int **nspecial, tagint **special,
-                                       bool &success) {
+inline void BaseThreeT::build_nbor_list(const int inum, const int host_inum,
+                                        const int nall, double **host_x,
+                                        int *host_type, double *sublo,
+                                        double *subhi, tagint *tag,
+                                        int **nspecial, tagint **special,
+                                        bool &success) {
   success=true;
   resize_atom(inum,nall,success);
   resize_local(nall,host_inum,nbor->max_nbors(),success);
   if (!success)
-    return 0;
+    return;
   atom->cast_copy_x(host_x,host_type);
 
   _nall = nall;
 
+  // Increase the effective sub-domain size for neighbors of ghosts
+  // This is still inefficient because we are calculating neighbors for more
+  // ghosts than necessary due to increased ghost cutoff
+  const double ncut=nbor->cutoff()*2.0;
+  for (int i=0; i<3; i++) sublo[i]-=ncut;
+  for (int i=0; i<3; i++) subhi[i]+=ncut;
+
   int mn;
-  nbor->build_nbor_list(host_x, nall, host_inum, nall, *atom, sublo, subhi, tag,
-                        nspecial, special, success, mn);
+  nbor->build_nbor_list(host_x, nall, host_inum, nall, *atom, sublo, subhi,
+                        tag, nspecial, special, success, mn, ans->error_flag);
+  nbor->copy_unpacked(nall,mn);
 
   double bytes=ans->gpu_bytes()+nbor->gpu_bytes();
   #ifdef THREE_CONCURRENT
@@ -226,7 +248,6 @@ inline int BaseThreeT::build_nbor_list(const int inum, const int host_inum,
   #endif
   if (bytes>_max_an_bytes)
     _max_an_bytes=bytes;
-  return mn;
 }
 
 // ---------------------------------------------------------------------------
@@ -236,10 +257,24 @@ template <class numtyp, class acctyp>
 void BaseThreeT::compute(const int f_ago, const int inum_full, const int nall,
                          const int nlist, double **host_x, int *host_type,
                          int *ilist, int *numj, int **firstneigh,
-                         const bool eflag, const bool vflag, const bool eatom,
-                         const bool vatom, int &host_start,
+                         const bool eflag_in, const bool vflag_in,
+                         const bool eatom, const bool vatom, int &host_start,
                          const double cpu_time, bool &success) {
   acc_timers();
+  int eflag, vflag;
+  if (eatom) eflag=2;
+  else if (eflag_in) eflag=1;
+  else eflag=0;
+  if (vatom) vflag=2;
+  else if (vflag_in) vflag=1;
+  else vflag=0;
+
+  #ifdef LAL_NO_BLOCK_REDUCE
+  if (eflag) eflag=2;
+  if (vflag) vflag=2;
+  #endif
+
+  set_kernel(eflag,vflag);
   if (inum_full==0) {
     host_start=0;
     // Make sure textures are correct if realloc by a different hybrid style
@@ -260,19 +295,12 @@ void BaseThreeT::compute(const int f_ago, const int inum_full, const int nall,
     reset_nbors(nall, inum, nlist, ilist, numj, firstneigh, success);
     if (!success)
       return;
-    _max_nbors = nbor->max_nbor_loop(nlist,numj,ilist);
   }
 
   atom->cast_x_data(host_x,host_type);
   hd_balancer.start_timer();
   atom->add_x_data(host_x,host_type);
 
-  // re-allocate dev_short_nbor if necessary
-  if (nall*(2+_max_nbors) > dev_short_nbor.cols()) {
-    int _nmax=static_cast<int>(static_cast<double>(nall)*1.10);
-    dev_short_nbor.resize((2+_max_nbors)*_nmax);
-  }
-
   // _ainum to be used in loop() for short neighbor list build
   _ainum = nlist;
 
@@ -282,11 +310,11 @@ void BaseThreeT::compute(const int f_ago, const int inum_full, const int nall,
   #ifdef THREE_CONCURRENT
   ucl_device->sync();
   #endif
-  loop(eflag,vflag,evatom);
-  ans->copy_answers(eflag,vflag,eatom,vatom,ilist);
+  const int red_blocks=loop(eflag,vflag,evatom,success);
+  ans->copy_answers(eflag_in,vflag_in,eatom,vatom,ilist,red_blocks);
   device->add_ans_object(ans);
   #ifdef THREE_CONCURRENT
-  ans2->copy_answers(eflag,vflag,eatom,vatom,ilist);
+  ans2->copy_answers(eflag_in,vflag_in,eatom,vatom,ilist,red_blocks);
   device->add_ans_object(ans2);
   #endif
   hd_balancer.stop_timer();
@@ -296,15 +324,29 @@ void BaseThreeT::compute(const int f_ago, const int inum_full, const int nall,
 // Reneighbor on GPU if necessary and then compute forces, virials, energies
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-int ** BaseThreeT::compute(const int ago, const int inum_full,
-                                 const int nall, double **host_x, int *host_type,
-                                 double *sublo, double *subhi, tagint *tag,
-                                 int **nspecial, tagint **special, const bool eflag,
-                                 const bool vflag, const bool eatom,
-                                 const bool vatom, int &host_start,
-                                 int **ilist, int **jnum,
-                                 const double cpu_time, bool &success) {
+int ** BaseThreeT::compute(const int ago, const int inum_full, const int nall,
+                           double **host_x, int *host_type, double *sublo,
+                           double *subhi, tagint *tag, int **nspecial,
+                           tagint **special, const bool eflag_in,
+                           const bool vflag_in, const bool eatom,
+                           const bool vatom, int &host_start,
+                           int **ilist, int **jnum,
+                           const double cpu_time, bool &success) {
   acc_timers();
+  int eflag, vflag;
+  if (eatom) eflag=2;
+  else if (eflag_in) eflag=1;
+  else eflag=0;
+  if (vatom) vflag=2;
+  else if (vflag_in) vflag=1;
+  else vflag=0;
+
+  #ifdef LAL_NO_BLOCK_REDUCE
+  if (eflag) eflag=2;
+  if (vflag) vflag=2;
+  #endif
+
+  set_kernel(eflag,vflag);
   if (inum_full==0) {
     host_start=0;
     // Make sure textures are correct if realloc by a different hybrid style
@@ -323,7 +365,7 @@ int ** BaseThreeT::compute(const int ago, const int inum_full,
 
   // Build neighbor list on GPU if necessary
   if (ago==0) {
-    _max_nbors = build_nbor_list(inum, inum_full-inum, nall, host_x, host_type,
+    build_nbor_list(inum, inum_full-inum, nall, host_x, host_type,
                     sublo, subhi, tag, nspecial, special, success);
     if (!success)
       return nullptr;
@@ -336,12 +378,6 @@ int ** BaseThreeT::compute(const int ago, const int inum_full,
   *ilist=nbor->host_ilist.begin();
   *jnum=nbor->host_acc.begin();
 
-  // re-allocate dev_short_nbor if necessary
-  if (nall*(2+_max_nbors) > dev_short_nbor.cols()) {
-    int _nmax=static_cast<int>(static_cast<double>(nall)*1.10);
-    dev_short_nbor.resize((2+_max_nbors)*_nmax);
-  }
-
   // _ainum to be used in loop() for short neighbor list build
   _ainum = nall;
 
@@ -351,11 +387,11 @@ int ** BaseThreeT::compute(const int ago, const int inum_full,
   #ifdef THREE_CONCURRENT
   ucl_device->sync();
   #endif
-  loop(eflag,vflag,evatom);
-  ans->copy_answers(eflag,vflag,eatom,vatom);
+  const int red_blocks=loop(eflag,vflag,evatom,success);
+  ans->copy_answers(eflag_in,vflag_in,eatom,vatom,red_blocks);
   device->add_ans_object(ans);
   #ifdef THREE_CONCURRENT
-  ans2->copy_answers(eflag,vflag,eatom,vatom);
+  ans2->copy_answers(eflag_in,vflag_in,eatom,vatom,red_blocks);
   device->add_ans_object(ans2);
   #endif
   hd_balancer.stop_timer();
@@ -372,14 +408,24 @@ double BaseThreeT::host_memory_usage_atomic() const {
 template <class numtyp, class acctyp>
 void BaseThreeT::compile_kernels(UCL_Device &dev, const void *pair_str,
                                  const char *two, const char *three_center,
-                                 const char *three_end, const char* short_nbor) {
-  if (_compiled)
+                                 const char *three_end, const char* short_nbor,
+                                 const int onetype, const int onetype3,
+                                 const int spq) {
+  if (_compiled && _onetype==onetype && _onetype3==onetype3 && _spq==spq)
     return;
 
+  _onetype=onetype;
+  _onetype3=onetype3;
+  _spq=spq;
+
   std::string vatom_name=std::string(three_end)+"_vatom";
   if (pair_program) delete pair_program;
   pair_program=new UCL_Program(dev);
-  pair_program->load_string(pair_str,device->compile_string().c_str());
+  std::string oclstring = device->compile_string()+" -DEVFLAG=1";
+  if (_onetype>=0) oclstring+=" -DONETYPE="+device->toa(_onetype)+
+                     " -DONETYPE3="+device->toa(_onetype3);
+  if (_spq) oclstring+=" -DSPQ="+device->toa(_spq);
+  pair_program->load_string(pair_str,oclstring.c_str(),nullptr,screen);
   k_three_center.set_function(*pair_program,three_center);
   k_three_end.set_function(*pair_program,three_end);
   k_three_end_vatom.set_function(*pair_program,vatom_name.c_str());
@@ -387,12 +433,50 @@ void BaseThreeT::compile_kernels(UCL_Device &dev, const void *pair_str,
   k_short_nbor.set_function(*pair_program,short_nbor);
   pos_tex.get_texture(*pair_program,"pos_tex");
 
+  #if defined(LAL_OCL_EV_JIT)
+  oclstring = device->compile_string()+" -DEVFLAG=0";
+  if (_onetype>=0) oclstring+=" -DONETYPE="+device->toa(_onetype)+
+                     " -DONETYPE3="+device->toa(_onetype3);
+  if (_spq) oclstring+=" -DSPQ="+device->toa(_spq);
+  if (pair_program_noev) delete pair_program_noev;
+  pair_program_noev=new UCL_Program(dev);
+  pair_program_noev->load_string(pair_str,oclstring.c_str(),nullptr,screen);
+  k_three_center_noev.set_function(*pair_program_noev,three_center);
+  k_three_end_noev.set_function(*pair_program_noev,three_end);
+  k_pair_noev.set_function(*pair_program_noev,two);
+  #else
+  k_sel = &k_pair;
+  k_3center_sel = &k_three_center;
+  k_3end_sel = &k_three_end;
+  #endif
+
   #ifdef THREE_CONCURRENT
   k_three_end.cq(ucl_device->cq(_end_command_queue));
   k_three_end_vatom.cq(ucl_device->cq(_end_command_queue));
+  #if defined(LAL_OCL_EV_JIT)
+  k_three_end_noev.cq(ucl_device->cq(_end_command_queue));
+  #endif
   #endif
 
   _compiled=true;
+
+  #if defined(USE_OPENCL) && (defined(CL_VERSION_2_1) || defined(CL_VERSION_3_0))
+  if (dev.cl_device_version() >= 210) {
+    size_t mx_subgroup_sz = k_pair.max_subgroup_size(_block_size);
+    mx_subgroup_sz = std::min(mx_subgroup_sz, k_three_center.max_subgroup_size(_block_size));
+    mx_subgroup_sz = std::min(mx_subgroup_sz, k_three_end.max_subgroup_size(_block_size));
+    mx_subgroup_sz = std::min(mx_subgroup_sz, k_three_end_vatom.max_subgroup_size(_block_size));
+    #if defined(LAL_OCL_EV_JIT)
+    mx_subgroup_sz = std::min(mx_subgroup_sz, k_pair_noev.max_subgroup_size(_block_size));
+    mx_subgroup_sz = std::min(mx_subgroup_sz, k_three_center_noev.max_subgroup_size(_block_size));
+    mx_subgroup_sz = std::min(mx_subgroup_sz, k_three_end_noev.max_subgroup_size(_block_size));
+    #endif
+    if (_threads_per_atom > mx_subgroup_sz)
+      _threads_per_atom = mx_subgroup_sz;
+    device->set_simd_size(mx_subgroup_sz);
+  }
+  #endif
+
 }
 
 template class BaseThree<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_base_three.h b/lib/gpu/lal_base_three.h
index 36129e6168..3e830d4217 100644
--- a/lib/gpu/lal_base_three.h
+++ b/lib/gpu/lal_base_three.h
@@ -59,10 +59,12 @@ class BaseThree {
                  const double gpu_split, FILE *screen,
                  const void *pair_program, const char *k_two,
                  const char *k_three_center, const char *k_three_end,
-                 const char *k_short_nbor=nullptr);
+                 const char *k_short_nbor=nullptr, const int onetype=-1,
+                 const int onetype3=-1, const int spq=0,
+                 const int tpa_override=0);
 
   /// Estimate the overhead for GPU context changes and CPU driver
-  void estimate_gpu_overhead();
+  void estimate_gpu_overhead(const int add_kernels=0);
 
   /// Check if there is enough storage for atom arrays and realloc if not
   /** \param success set to false if insufficient memory **/
@@ -109,7 +111,7 @@ class BaseThree {
   /// Accumulate timers
   inline void acc_timers() {
     if (device->time_device()) {
-      nbor->acc_timers();
+      nbor->acc_timers(screen);
       time_pair.add_to_total();
       atom->acc_timers();
       ans->acc_timers();
@@ -134,9 +136,9 @@ class BaseThree {
                     int *numj, int **firstneigh, bool &success);
 
   /// Build neighbor list on device
-  int build_nbor_list(const int inum, const int host_inum,
-                       const int nall, double **host_x, int *host_type,
-                       double *sublo, double *subhi, tagint *tag, int **nspecial,
+  void build_nbor_list(const int inum, const int host_inum, const int nall,
+                       double **host_x, int *host_type, double *sublo,
+                       double *subhi, tagint *tag, int **nspecial,
                        tagint **special, bool &success);
 
   /// Pair loop with host neighboring
@@ -147,12 +149,12 @@ class BaseThree {
                int &host_start, const double cpu_time, bool &success);
 
   /// Pair loop with device neighboring
-  int ** compute(const int ago, const int inum_full,
-                 const int nall, double **host_x, int *host_type, double *sublo,
-                 double *subhi, tagint *tag, int **nspecial,
-                 tagint **special, const bool eflag, const bool vflag,
-                 const bool eatom, const bool vatom, int &host_start,
-                 int **ilist, int **numj, const double cpu_time, bool &success);
+  int ** compute(const int ago, const int inum_full, const int nall,
+                 double **host_x, int *host_type, double *sublo,
+                 double *subhi, tagint *tag, int **nspecial, tagint **special,
+                 const bool eflag, const bool vflag, const bool eatom,
+                 const bool vatom, int &host_start, int **ilist,
+                 int **numj, const double cpu_time, bool &success);
 
   // -------------------------- DEVICE DATA -------------------------
 
@@ -188,14 +190,29 @@ class BaseThree {
   /// Neighbor data
   Neighbor *nbor;
 
-  UCL_D_Vec<int> dev_short_nbor;
   UCL_Kernel k_short_nbor;
 
   // ------------------------- DEVICE KERNELS -------------------------
-  UCL_Program *pair_program;
+  UCL_Program *pair_program, *pair_program_noev;
   UCL_Kernel k_pair, k_three_center, k_three_end, k_three_end_vatom;
+  UCL_Kernel k_pair_noev, k_three_center_noev, k_three_end_noev;
+  UCL_Kernel *k_sel, *k_3center_sel, *k_3end_sel;
   inline int block_pair() { return _block_pair; }
   inline int block_size() { return _block_size; }
+  inline void set_kernel(const int eflag, const int vflag) {
+    #if defined(LAL_OCL_EV_JIT)
+    if (eflag || vflag) {
+      k_sel = &k_pair;
+      k_3center_sel = &k_three_center;
+      k_3end_sel = &k_three_end;
+    } else {
+      k_sel = &k_pair_noev;
+      k_3center_sel = &k_three_center_noev;
+      k_3end_sel = &k_three_end_noev;
+    }
+    #endif
+  }
+
 
   // --------------------------- TEXTURES -----------------------------
   UCL_Texture pos_tex;
@@ -203,18 +220,19 @@ class BaseThree {
  protected:
   bool _compiled;
   int _block_pair, _block_size, _threads_per_atom, _end_command_queue;
-  int _gpu_nbor;
+  int _gpu_nbor, _onetype, _onetype3, _spq;
   double _max_bytes, _max_an_bytes;
-  int _max_nbors, _ainum, _nall;
+  int _ainum, _nall;
   double _gpu_overhead, _driver_overhead;
-  UCL_D_Vec<int> *_nbor_data;
 
   void compile_kernels(UCL_Device &dev, const void *pair_string,
                        const char *two, const char *three_center,
-                       const char *three_end, const char* short_nbor);
+                       const char *three_end, const char* short_nbor,
+                       const int onetype, const int onetype3,
+                       const int spq);
 
-  virtual void loop(const bool _eflag, const bool _vflag,
-                    const int evatom) = 0;
+  virtual int loop(const int eflag, const int vflag, const int evatom,
+                   bool &success) = 0;
 };
 
 }
diff --git a/lib/gpu/lal_beck.cpp b/lib/gpu/lal_beck.cpp
index be1722c32c..57551d9787 100644
--- a/lib/gpu/lal_beck.cpp
+++ b/lib/gpu/lal_beck.cpp
@@ -113,20 +113,9 @@ double BeckT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void BeckT::loop(const bool _eflag, const bool _vflag) {
+int BeckT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -134,8 +123,8 @@ void BeckT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &beck1, &beck2, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &beck1, &beck2, &sp_lj,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag, &vflag,
                           &ainum, &nbor_pitch, &this->_threads_per_atom);
@@ -147,6 +136,7 @@ void BeckT::loop(const bool _eflag, const bool _vflag) {
                      &ainum, &nbor_pitch, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class Beck<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_beck.cu b/lib/gpu/lal_beck.cu
index f24132b9a2..a2a15e4d21 100644
--- a/lib/gpu/lal_beck.cu
+++ b/lib/gpu/lal_beck.cu
@@ -39,22 +39,25 @@ __kernel void k_beck(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
   sp_lj[3]=sp_lj_in[3];
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -98,14 +101,14 @@ __kernel void k_beck(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp term6 = pow(term1,(numtyp)-3);
           numtyp term1inv = ucl_recip(term1);
           numtyp e = beck2[mtype].x*ucl_exp((numtyp)-1.0*r*term4);
           e -= beck2[mtype].y*term6*((numtyp)1.0+((numtyp)2.709+(numtyp)3.0*aaij*aaij)*term1inv);
           energy+=factor_lj*e;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -116,9 +119,9 @@ __kernel void k_beck(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
 __kernel void k_beck_fast(const __global numtyp4 *restrict x_,
@@ -137,6 +140,9 @@ __kernel void k_beck_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 beck1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp4 beck2[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   if (tid<4)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
@@ -144,19 +150,19 @@ __kernel void k_beck_fast(const __global numtyp4 *restrict x_,
     beck2[tid]=beck2_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -200,14 +206,14 @@ __kernel void k_beck_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp term6 = pow(term1,(numtyp)-3);
           numtyp term1inv = ucl_recip(term1);
           numtyp e = beck2[mtype].x*ucl_exp((numtyp)-1.0*r*term4);
           e -= beck2[mtype].y*term6*((numtyp)1.0+((numtyp)2.709+(numtyp)3.0*aaij*aaij)*term1inv);
           energy+=factor_lj*e;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -218,8 +224,8 @@ __kernel void k_beck_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
diff --git a/lib/gpu/lal_beck.h b/lib/gpu/lal_beck.h
index 638f1bf626..c6413ed766 100644
--- a/lib/gpu/lal_beck.h
+++ b/lib/gpu/lal_beck.h
@@ -72,7 +72,7 @@ class Beck : public BaseAtomic<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_beck_ext.cpp b/lib/gpu/lal_beck_ext.cpp
index dcba4e4f40..ab65237e27 100644
--- a/lib/gpu/lal_beck_ext.cpp
+++ b/lib/gpu/lal_beck_ext.cpp
@@ -55,7 +55,7 @@ int beck_gpu_init(const int ntypes, double **cutsq, double **aa,
   int init_ok=0;
   if (world_me==0)
     init_ok=BLMF.init(ntypes, cutsq, aa, alpha, beta,
-                      AA, BB, special_lj, inum, nall, 300,
+                      AA, BB, special_lj, inum, nall, max_nbors,
                       maxspecial, cell_size, gpu_split, screen);
 
   BLMF.device->world_barrier();
@@ -73,7 +73,7 @@ int beck_gpu_init(const int ntypes, double **cutsq, double **aa,
     }
     if (gpu_rank==i && world_me!=0)
       init_ok=BLMF.init(ntypes, cutsq, aa, alpha, beta, AA, BB,
-                        special_lj, inum, nall, 300, maxspecial,
+                        special_lj, inum, nall, max_nbors, maxspecial,
                         cell_size, gpu_split, screen);
 
     BLMF.device->gpu_barrier();
diff --git a/lib/gpu/lal_born.cpp b/lib/gpu/lal_born.cpp
index 4a6b789687..c4796b3450 100644
--- a/lib/gpu/lal_born.cpp
+++ b/lib/gpu/lal_born.cpp
@@ -138,20 +138,9 @@ double BornT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void BornT::loop(const bool _eflag, const bool _vflag) {
+int BornT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -159,8 +148,8 @@ void BornT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &coeff1,&coeff2,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &coeff1,&coeff2,
                           &cutsq_sigma, &sp_lj,
                           &this->nbor->dev_nbor,
                           &this->_nbor_data->begin(),
@@ -176,6 +165,7 @@ void BornT::loop(const bool _eflag, const bool _vflag) {
                      &nbor_pitch, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class Born<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_born.cu b/lib/gpu/lal_born.cu
index f9fea6d618..825175af8f 100644
--- a/lib/gpu/lal_born.cu
+++ b/lib/gpu/lal_born.cu
@@ -40,22 +40,25 @@ __kernel void k_born(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
   sp_lj[3]=sp_lj_in[3];
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -92,12 +95,12 @@ __kernel void k_born(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=coeff2[mtype].x*rexp - coeff2[mtype].y*r6inv
             + coeff2[mtype].z*r2inv*r6inv;
           energy+=factor_lj*(e-coeff2[mtype].w);
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -108,9 +111,9 @@ __kernel void k_born(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
 __kernel void k_born_fast(const __global numtyp4 *restrict x_,
@@ -130,27 +133,30 @@ __kernel void k_born_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 coeff1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp4 coeff2[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   if (tid<4)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     coeff1[tid]=coeff1_in[tid];
-    if (eflag>0)
+    if (EVFLAG && eflag)
       coeff2[tid]=coeff2_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -187,12 +193,12 @@ __kernel void k_born_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=coeff2[mtype].x*rexp - coeff2[mtype].y*r6inv
             + coeff2[mtype].z*r2inv*r6inv;
           energy+=factor_lj*(e-coeff2[mtype].w);
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -203,8 +209,8 @@ __kernel void k_born_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
diff --git a/lib/gpu/lal_born.h b/lib/gpu/lal_born.h
index 2a7f355d69..3f5277b682 100644
--- a/lib/gpu/lal_born.h
+++ b/lib/gpu/lal_born.h
@@ -82,7 +82,7 @@ class Born : public BaseAtomic<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_born_coul_long.cpp b/lib/gpu/lal_born_coul_long.cpp
index 1b147395f6..8c7084f4a4 100644
--- a/lib/gpu/lal_born_coul_long.cpp
+++ b/lib/gpu/lal_born_coul_long.cpp
@@ -129,20 +129,9 @@ double BornCoulLongT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void BornCoulLongT::loop(const bool _eflag, const bool _vflag) {
+int BornCoulLongT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -150,8 +139,8 @@ void BornCoulLongT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &coeff1, &coeff2, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &coeff1, &coeff2, &sp_lj,
                           &this->nbor->dev_nbor,
                           &this->_nbor_data->begin(),
                           &this->ans->force,
@@ -170,6 +159,7 @@ void BornCoulLongT::loop(const bool _eflag, const bool _vflag) {
                    &_qqrd2e, &_g_ewald, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class BornCoulLong<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_born_coul_long.cu b/lib/gpu/lal_born_coul_long.cu
index 14e644b45a..d38a101c30 100644
--- a/lib/gpu/lal_born_coul_long.cu
+++ b/lib/gpu/lal_born_coul_long.cu
@@ -48,6 +48,9 @@ __kernel void k_born_coul_long(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
@@ -57,18 +60,18 @@ __kernel void k_born_coul_long(const __global numtyp4 *restrict x_,
   sp_lj[6]=sp_lj_in[6];
   sp_lj[7]=sp_lj_in[7];
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -124,7 +127,7 @@ __kernel void k_born_coul_long(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           if (rsq < cut_coulsq)
             e_coul += prefactor*(_erfc-factor_coul);
           if (rsq < cutsq_sigma[mtype].y) {
@@ -133,7 +136,7 @@ __kernel void k_born_coul_long(const __global numtyp4 *restrict x_,
             energy+=factor_lj*(e-coeff2[mtype].w);
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -144,9 +147,9 @@ __kernel void k_born_coul_long(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
 __kernel void k_born_coul_long_fast(const __global numtyp4 *restrict x_,
@@ -169,28 +172,31 @@ __kernel void k_born_coul_long_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 coeff1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp4 coeff2[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   if (tid<8)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     coeff1[tid]=coeff1_in[tid];
-    if (eflag>0)
+    if (EVFLAG && eflag)
       coeff2[tid]=coeff2_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -246,7 +252,7 @@ __kernel void k_born_coul_long_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           if (rsq < cut_coulsq)
             e_coul += prefactor*(_erfc-factor_coul);
           if (rsq < cutsq_sigma[mtype].y) {
@@ -255,7 +261,7 @@ __kernel void k_born_coul_long_fast(const __global numtyp4 *restrict x_,
             energy+=factor_lj*(e-coeff2[mtype].w);
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -266,8 +272,8 @@ __kernel void k_born_coul_long_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
diff --git a/lib/gpu/lal_born_coul_long.h b/lib/gpu/lal_born_coul_long.h
index e383d18e0c..a33b8f436a 100644
--- a/lib/gpu/lal_born_coul_long.h
+++ b/lib/gpu/lal_born_coul_long.h
@@ -80,7 +80,7 @@ class BornCoulLong : public BaseCharge<numtyp, acctyp> {
 
  protected:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_born_coul_long_cs.cu b/lib/gpu/lal_born_coul_long_cs.cu
index 6f04fcea94..077ec2f74f 100644
--- a/lib/gpu/lal_born_coul_long_cs.cu
+++ b/lib/gpu/lal_born_coul_long_cs.cu
@@ -63,6 +63,9 @@ __kernel void k_born_coul_long_cs(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
@@ -72,18 +75,18 @@ __kernel void k_born_coul_long_cs(const __global numtyp4 *restrict x_,
   sp_lj[6]=sp_lj_in[6];
   sp_lj[7]=sp_lj_in[7];
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -155,7 +158,7 @@ __kernel void k_born_coul_long_cs(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           if (rsq < cut_coulsq) {
             numtyp e = prefactor*_erfc;
             if (factor_coul<(numtyp)1.0) e -= ((numtyp)1.0-factor_coul)*prefactor;
@@ -167,7 +170,7 @@ __kernel void k_born_coul_long_cs(const __global numtyp4 *restrict x_,
             energy+=factor_lj*(e-coeff2[mtype].w);
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -178,9 +181,9 @@ __kernel void k_born_coul_long_cs(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
 __kernel void k_born_coul_long_cs_fast(const __global numtyp4 *restrict x_,
@@ -203,28 +206,31 @@ __kernel void k_born_coul_long_cs_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 coeff1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp4 coeff2[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   if (tid<8)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     coeff1[tid]=coeff1_in[tid];
-    if (eflag>0)
+    if (EVFLAG && eflag)
       coeff2[tid]=coeff2_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -296,7 +302,7 @@ __kernel void k_born_coul_long_cs_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           if (rsq < cut_coulsq) {
             numtyp e = prefactor*_erfc;
             if (factor_coul<(numtyp)1.0) e -= ((numtyp)1.0-factor_coul)*prefactor;
@@ -308,7 +314,7 @@ __kernel void k_born_coul_long_cs_fast(const __global numtyp4 *restrict x_,
             energy+=factor_lj*(e-coeff2[mtype].w);
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -319,8 +325,8 @@ __kernel void k_born_coul_long_cs_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
diff --git a/lib/gpu/lal_born_coul_long_cs_ext.cpp b/lib/gpu/lal_born_coul_long_cs_ext.cpp
index badc8b0808..fc6b89692f 100644
--- a/lib/gpu/lal_born_coul_long_cs_ext.cpp
+++ b/lib/gpu/lal_born_coul_long_cs_ext.cpp
@@ -60,7 +60,7 @@ int bornclcs_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv,
   if (world_me==0)
     init_ok=BCLCSMF.init(ntypes, cutsq, host_rhoinv, host_born1, host_born2,
                           host_born3, host_a, host_c, host_d, sigma, offset,
-                          special_lj, inum, nall, 300, maxspecial, cell_size,
+                          special_lj, inum, nall, max_nbors, maxspecial, cell_size,
                           gpu_split, screen, host_cut_ljsq, host_cut_coulsq,
                           host_special_coul, qqrd2e, g_ewald);
 
@@ -80,7 +80,7 @@ int bornclcs_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv,
     if (gpu_rank==i && world_me!=0)
       init_ok=BCLCSMF.init(ntypes, cutsq, host_rhoinv, host_born1, host_born2,
                             host_born3, host_a, host_c, host_d, sigma, offset,
-                            special_lj, inum, nall, 300, maxspecial, cell_size,
+                            special_lj, inum, nall, max_nbors, maxspecial, cell_size,
                             gpu_split, screen, host_cut_ljsq, host_cut_coulsq,
                             host_special_coul, qqrd2e, g_ewald);
 
diff --git a/lib/gpu/lal_born_coul_long_ext.cpp b/lib/gpu/lal_born_coul_long_ext.cpp
index d0825529b1..9d17f2fa7d 100644
--- a/lib/gpu/lal_born_coul_long_ext.cpp
+++ b/lib/gpu/lal_born_coul_long_ext.cpp
@@ -60,7 +60,7 @@ int borncl_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv,
   if (world_me==0)
     init_ok=BORNCLMF.init(ntypes, cutsq, host_rhoinv, host_born1, host_born2,
                           host_born3, host_a, host_c, host_d, sigma, offset,
-                          special_lj, inum, nall, 300, maxspecial, cell_size,
+                          special_lj, inum, nall, max_nbors, maxspecial, cell_size,
                           gpu_split, screen, host_cut_ljsq, host_cut_coulsq,
                           host_special_coul, qqrd2e, g_ewald);
 
@@ -80,7 +80,7 @@ int borncl_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv,
     if (gpu_rank==i && world_me!=0)
       init_ok=BORNCLMF.init(ntypes, cutsq, host_rhoinv, host_born1, host_born2,
                             host_born3, host_a, host_c, host_d, sigma, offset,
-                            special_lj, inum, nall, 300, maxspecial, cell_size,
+                            special_lj, inum, nall, max_nbors, maxspecial, cell_size,
                             gpu_split, screen, host_cut_ljsq, host_cut_coulsq,
                             host_special_coul, qqrd2e, g_ewald);
 
diff --git a/lib/gpu/lal_born_coul_wolf.cpp b/lib/gpu/lal_born_coul_wolf.cpp
index 1624dd9d50..e6caebbab8 100644
--- a/lib/gpu/lal_born_coul_wolf.cpp
+++ b/lib/gpu/lal_born_coul_wolf.cpp
@@ -131,20 +131,9 @@ double BornCoulWolfT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void BornCoulWolfT::loop(const bool _eflag, const bool _vflag) {
+int BornCoulWolfT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -152,8 +141,8 @@ void BornCoulWolfT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &coeff1, &coeff2, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &coeff1, &coeff2, &sp_lj,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag, &vflag,
                           &ainum, &nbor_pitch, &this->atom->q,
@@ -171,6 +160,7 @@ void BornCoulWolfT::loop(const bool _eflag, const bool _vflag) {
                    &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class BornCoulWolf<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_born_coul_wolf.cu b/lib/gpu/lal_born_coul_wolf.cu
index 0eeda48ec0..aefcac8127 100644
--- a/lib/gpu/lal_born_coul_wolf.cu
+++ b/lib/gpu/lal_born_coul_wolf.cu
@@ -51,6 +51,9 @@ __kernel void k_born_coul_wolf(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
@@ -60,18 +63,18 @@ __kernel void k_born_coul_wolf(const __global numtyp4 *restrict x_,
   sp_lj[6]=sp_lj_in[6];
   sp_lj[7]=sp_lj_in[7];
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -79,7 +82,7 @@ __kernel void k_born_coul_wolf(const __global numtyp4 *restrict x_,
     numtyp qtmp; fetch(qtmp,i,q_tex);
     int itype=ix.w;
 
-    if (eflag>0) {
+    if (EVFLAG && eflag) {
       acctyp e_self = -((acctyp)0.5*e_shift + alf/MY_PIS) *
         qtmp*qtmp*qqrd2e/(acctyp)t_per_atom;
       e_coul += (acctyp)2.0*e_self;
@@ -137,7 +140,7 @@ __kernel void k_born_coul_wolf(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           if (rsq < cut_coulsq) {
             numtyp e=v_sh;
             if (factor_coul < (numtyp)1.0) e -= ((numtyp)1.0-factor_coul)*prefactor;
@@ -149,7 +152,7 @@ __kernel void k_born_coul_wolf(const __global numtyp4 *restrict x_,
             energy+=factor_lj*(e-coeff2[mtype].w);
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -160,9 +163,9 @@ __kernel void k_born_coul_wolf(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
 __kernel void k_born_coul_wolf_fast(const __global numtyp4 *restrict x_,
@@ -186,28 +189,31 @@ __kernel void k_born_coul_wolf_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 coeff1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp4 coeff2[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   if (tid<8)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     coeff1[tid]=coeff1_in[tid];
-    if (eflag>0)
+    if (EVFLAG && eflag)
       coeff2[tid]=coeff2_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -216,7 +222,7 @@ __kernel void k_born_coul_wolf_fast(const __global numtyp4 *restrict x_,
     int iw=ix.w;
     int itype=fast_mul((int)MAX_SHARED_TYPES,iw);
 
-    if (eflag>0) {
+    if (EVFLAG && eflag) {
       acctyp e_self = -((acctyp)0.5*e_shift + alf/MY_PIS) *
         qtmp*qtmp*qqrd2e/(acctyp)t_per_atom;
       e_coul += (acctyp)2.0*e_self;
@@ -273,7 +279,7 @@ __kernel void k_born_coul_wolf_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           if (rsq < cut_coulsq) {
             numtyp e=v_sh;
             if (factor_coul < (numtyp)1.0) e -= ((numtyp)1.0-factor_coul)*prefactor;
@@ -285,7 +291,7 @@ __kernel void k_born_coul_wolf_fast(const __global numtyp4 *restrict x_,
             energy+=factor_lj*(e-coeff2[mtype].w);
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -296,8 +302,7 @@ __kernel void k_born_coul_wolf_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
-
diff --git a/lib/gpu/lal_born_coul_wolf.h b/lib/gpu/lal_born_coul_wolf.h
index fa53f48939..0aad07dfa5 100644
--- a/lib/gpu/lal_born_coul_wolf.h
+++ b/lib/gpu/lal_born_coul_wolf.h
@@ -81,7 +81,7 @@ class BornCoulWolf : public BaseCharge<numtyp, acctyp> {
 
  protected:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_born_coul_wolf_cs.cu b/lib/gpu/lal_born_coul_wolf_cs.cu
index b957b8be69..866d256f33 100644
--- a/lib/gpu/lal_born_coul_wolf_cs.cu
+++ b/lib/gpu/lal_born_coul_wolf_cs.cu
@@ -52,6 +52,9 @@ __kernel void k_born_coul_wolf_cs(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
@@ -61,18 +64,18 @@ __kernel void k_born_coul_wolf_cs(const __global numtyp4 *restrict x_,
   sp_lj[6]=sp_lj_in[6];
   sp_lj[7]=sp_lj_in[7];
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -80,7 +83,7 @@ __kernel void k_born_coul_wolf_cs(const __global numtyp4 *restrict x_,
     numtyp qtmp; fetch(qtmp,i,q_tex);
     int itype=ix.w;
 
-    if (eflag>0) {
+    if (EVFLAG && eflag) {
       acctyp e_self = -((acctyp)0.5*e_shift + alf/MY_PIS) *
         qtmp*qtmp*qqrd2e/(acctyp)t_per_atom;
       e_coul += (acctyp)2.0*e_self;
@@ -139,7 +142,7 @@ __kernel void k_born_coul_wolf_cs(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           if (rsq < cut_coulsq) {
             acctyp e=v_sh;
             if (factor_coul < (numtyp)1.0) e -= ((numtyp)1.0-factor_coul)*prefactor;
@@ -151,7 +154,7 @@ __kernel void k_born_coul_wolf_cs(const __global numtyp4 *restrict x_,
             energy+=factor_lj*(e-coeff2[mtype].w);
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -162,9 +165,9 @@ __kernel void k_born_coul_wolf_cs(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
 __kernel void k_born_coul_wolf_cs_fast(const __global numtyp4 *restrict x_,
@@ -188,28 +191,31 @@ __kernel void k_born_coul_wolf_cs_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 coeff1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp4 coeff2[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   if (tid<8)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     coeff1[tid]=coeff1_in[tid];
-    if (eflag>0)
+    if (EVFLAG && eflag)
       coeff2[tid]=coeff2_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -218,7 +224,7 @@ __kernel void k_born_coul_wolf_cs_fast(const __global numtyp4 *restrict x_,
     int iw=ix.w;
     int itype=fast_mul((int)MAX_SHARED_TYPES,iw);
 
-    if (eflag>0) {
+    if (EVFLAG && eflag) {
       acctyp e_self = -((acctyp)0.5*e_shift + alf/MY_PIS) *
         qtmp*qtmp*qqrd2e/(acctyp)t_per_atom;
       e_coul += (acctyp)2.0*e_self;
@@ -276,7 +282,7 @@ __kernel void k_born_coul_wolf_cs_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           if (rsq < cut_coulsq) {
             acctyp e=v_sh;
             if (factor_coul < (numtyp)1.0) e -= ((numtyp)1.0-factor_coul)*prefactor;
@@ -288,7 +294,7 @@ __kernel void k_born_coul_wolf_cs_fast(const __global numtyp4 *restrict x_,
             energy+=factor_lj*(e-coeff2[mtype].w);
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -299,8 +305,8 @@ __kernel void k_born_coul_wolf_cs_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
diff --git a/lib/gpu/lal_born_coul_wolf_cs_ext.cpp b/lib/gpu/lal_born_coul_wolf_cs_ext.cpp
index e2211644af..ae162a7c52 100644
--- a/lib/gpu/lal_born_coul_wolf_cs_ext.cpp
+++ b/lib/gpu/lal_born_coul_wolf_cs_ext.cpp
@@ -60,7 +60,7 @@ int borncwcs_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv,
   if (world_me==0)
     init_ok=BornCWCST.init(ntypes, cutsq, host_rhoinv, host_born1, host_born2,
                           host_born3, host_a, host_c, host_d, sigma,
-                          offset, special_lj, inum, nall, 300,
+                          offset, special_lj, inum, nall, max_nbors,
                           maxspecial, cell_size, gpu_split, screen, host_cut_ljsq,
                           host_cut_coulsq, host_special_coul, qqrd2e,
                           alf, e_shift, f_shift);
@@ -81,7 +81,7 @@ int borncwcs_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv,
     if (gpu_rank==i && world_me!=0)
       init_ok=BornCWCST.init(ntypes, cutsq, host_rhoinv, host_born1, host_born2,
                             host_born3, host_a, host_c, host_d, sigma,
-                            offset, special_lj, inum, nall, 300,
+                            offset, special_lj, inum, nall, max_nbors,
                             maxspecial, cell_size, gpu_split, screen, host_cut_ljsq,
                             host_cut_coulsq, host_special_coul, qqrd2e,
                             alf, e_shift, f_shift);
diff --git a/lib/gpu/lal_born_coul_wolf_ext.cpp b/lib/gpu/lal_born_coul_wolf_ext.cpp
index d664f30212..bc38db1b9c 100644
--- a/lib/gpu/lal_born_coul_wolf_ext.cpp
+++ b/lib/gpu/lal_born_coul_wolf_ext.cpp
@@ -60,7 +60,7 @@ int borncw_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv,
   if (world_me==0)
     init_ok=BORNCWMF.init(ntypes, cutsq, host_rhoinv, host_born1, host_born2,
                           host_born3, host_a, host_c, host_d, sigma,
-                          offset, special_lj, inum, nall, 300,
+                          offset, special_lj, inum, nall, max_nbors,
                           maxspecial, cell_size, gpu_split, screen, host_cut_ljsq,
                           host_cut_coulsq, host_special_coul, qqrd2e,
                           alf, e_shift, f_shift);
@@ -81,7 +81,7 @@ int borncw_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv,
     if (gpu_rank==i && world_me!=0)
       init_ok=BORNCWMF.init(ntypes, cutsq, host_rhoinv, host_born1, host_born2,
                             host_born3, host_a, host_c, host_d, sigma,
-                            offset, special_lj, inum, nall, 300,
+                            offset, special_lj, inum, nall, max_nbors,
                             maxspecial, cell_size, gpu_split, screen, host_cut_ljsq,
                             host_cut_coulsq, host_special_coul, qqrd2e,
                             alf, e_shift, f_shift);
diff --git a/lib/gpu/lal_born_ext.cpp b/lib/gpu/lal_born_ext.cpp
index 63991889d9..2321a1264d 100644
--- a/lib/gpu/lal_born_ext.cpp
+++ b/lib/gpu/lal_born_ext.cpp
@@ -58,7 +58,7 @@ int born_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv,
   if (world_me==0)
     init_ok=BORNMF.init(ntypes, cutsq, host_rhoinv, host_born1, host_born2,
                         host_born3, host_a, host_c, host_d, sigma,
-                        offset, special_lj, inum, nall, 300,
+                        offset, special_lj, inum, nall, max_nbors,
                         maxspecial, cell_size, gpu_split, screen);
 
   BORNMF.device->world_barrier();
@@ -77,7 +77,7 @@ int born_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv,
     if (gpu_rank==i && world_me!=0)
       init_ok=BORNMF.init(ntypes, cutsq, host_rhoinv, host_born1, host_born2,
                           host_born3, host_a, host_c, host_d, sigma,
-                          offset, special_lj, inum, nall, 300,
+                          offset, special_lj, inum, nall, max_nbors,
                           maxspecial, cell_size, gpu_split, screen);
 
     BORNMF.device->gpu_barrier();
diff --git a/lib/gpu/lal_buck.cpp b/lib/gpu/lal_buck.cpp
index 5a335a1e51..01411775e1 100644
--- a/lib/gpu/lal_buck.cpp
+++ b/lib/gpu/lal_buck.cpp
@@ -130,20 +130,9 @@ double BuckT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void BuckT::loop(const bool _eflag, const bool _vflag) {
+int BuckT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -151,8 +140,8 @@ void BuckT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &coeff1, &coeff2, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &coeff1, &coeff2, &sp_lj,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag,
                           &vflag, &ainum, &nbor_pitch,
@@ -165,6 +154,7 @@ void BuckT::loop(const bool _eflag, const bool _vflag) {
                      &ainum, &nbor_pitch, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class Buck<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_buck.cu b/lib/gpu/lal_buck.cu
index 0f9044cefc..958c7bdd4d 100644
--- a/lib/gpu/lal_buck.cu
+++ b/lib/gpu/lal_buck.cu
@@ -39,22 +39,25 @@ __kernel void k_buck(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
   sp_lj[3]=sp_lj_in[3];
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -91,11 +94,11 @@ __kernel void k_buck(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=coeff2[mtype].x*rexp - coeff2[mtype].y*r6inv;
           energy+=factor_lj*(e-coeff2[mtype].z);
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -106,9 +109,9 @@ __kernel void k_buck(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
 __kernel void k_buck_fast(const __global numtyp4 *restrict x_,
@@ -127,27 +130,30 @@ __kernel void k_buck_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 coeff1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp4 coeff2[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   if (tid<4)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     coeff1[tid]=coeff1_in[tid];
-    if (eflag>0)
+    if (EVFLAG && eflag)
       coeff2[tid]=coeff2_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -184,11 +190,11 @@ __kernel void k_buck_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=coeff2[mtype].x*rexp - coeff2[mtype].y*r6inv;
           energy+=factor_lj*(e-coeff2[mtype].z);
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -199,8 +205,8 @@ __kernel void k_buck_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
diff --git a/lib/gpu/lal_buck.h b/lib/gpu/lal_buck.h
index 7a09fae5dd..5755dea230 100644
--- a/lib/gpu/lal_buck.h
+++ b/lib/gpu/lal_buck.h
@@ -77,7 +77,7 @@ class Buck : public BaseAtomic<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_buck_coul.cpp b/lib/gpu/lal_buck_coul.cpp
index 25607eae17..c3c70e6d4d 100644
--- a/lib/gpu/lal_buck_coul.cpp
+++ b/lib/gpu/lal_buck_coul.cpp
@@ -122,20 +122,9 @@ double BuckCoulT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void BuckCoulT::loop(const bool _eflag, const bool _vflag) {
+int BuckCoulT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -143,8 +132,8 @@ void BuckCoulT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &coeff1, &coeff2, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &coeff1, &coeff2, &sp_lj,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag,
                           &vflag, &ainum, &nbor_pitch, &this->atom->q,
@@ -158,6 +147,7 @@ void BuckCoulT::loop(const bool _eflag, const bool _vflag) {
                      &cutsq, &_qqrd2e, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class BuckCoul<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_buck_coul.cu b/lib/gpu/lal_buck_coul.cu
index 163c8e4362..2aaa9c9b3d 100644
--- a/lib/gpu/lal_buck_coul.cu
+++ b/lib/gpu/lal_buck_coul.cu
@@ -47,6 +47,9 @@ __kernel void k_buck_coul(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
@@ -56,18 +59,18 @@ __kernel void k_buck_coul(const __global numtyp4 *restrict x_,
   sp_lj[6]=sp_lj_in[6];
   sp_lj[7]=sp_lj_in[7];
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -119,14 +122,14 @@ __kernel void k_buck_coul(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           e_coul += forcecoul;
           if (rsq < cutsq[mtype].y) {
             numtyp e=coeff2[mtype].x*rexp - coeff2[mtype].y*r6inv;
             energy+=factor_lj*(e-coeff2[mtype].z);
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -137,9 +140,9 @@ __kernel void k_buck_coul(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
 __kernel void k_buck_coul_fast(const __global numtyp4 *restrict x_,
@@ -162,29 +165,32 @@ __kernel void k_buck_coul_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 coeff2[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp4 cutsq[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   if (tid<8)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     coeff1[tid]=coeff1_in[tid];
     cutsq[tid]=_cutsq[tid];
-    if (eflag>0)
+    if (EVFLAG && eflag)
       coeff2[tid]=coeff2_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -236,14 +242,14 @@ __kernel void k_buck_coul_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           e_coul += forcecoul;
           if (rsq < cutsq[mtype].y) {
             numtyp e=coeff2[mtype].x*rexp - coeff2[mtype].y*r6inv;
             energy+=factor_lj*(e-coeff2[mtype].z);
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -254,8 +260,8 @@ __kernel void k_buck_coul_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
diff --git a/lib/gpu/lal_buck_coul.h b/lib/gpu/lal_buck_coul.h
index eebba78eb0..bd2afcf9d8 100644
--- a/lib/gpu/lal_buck_coul.h
+++ b/lib/gpu/lal_buck_coul.h
@@ -78,7 +78,7 @@ class BuckCoul : public BaseCharge<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_buck_coul_ext.cpp b/lib/gpu/lal_buck_coul_ext.cpp
index 2a089e2040..9cf8f9b00e 100644
--- a/lib/gpu/lal_buck_coul_ext.cpp
+++ b/lib/gpu/lal_buck_coul_ext.cpp
@@ -58,7 +58,7 @@ int buckc_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv,
   int init_ok=0;
   if (world_me==0)
     init_ok=BUCKCMF.init(ntypes, cutsq, host_rhoinv, host_buck1, host_buck2,
-                       host_a, host_c, offset, special_lj, inum, nall, 300,
+                       host_a, host_c, offset, special_lj, inum, nall, max_nbors,
                        maxspecial, cell_size, gpu_split, screen,
                        host_cut_ljsq, host_cut_coulsq,
                        host_special_coul, qqrd2e);
@@ -78,7 +78,7 @@ int buckc_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv,
     }
     if (gpu_rank==i && world_me!=0)
       init_ok=BUCKCMF.init(ntypes, cutsq, host_rhoinv, host_buck1, host_buck2,
-                       host_a, host_c, offset, special_lj, inum, nall, 300,
+                       host_a, host_c, offset, special_lj, inum, nall, max_nbors,
                        maxspecial, cell_size, gpu_split, screen,
                        host_cut_ljsq, host_cut_coulsq,
                        host_special_coul, qqrd2e);
diff --git a/lib/gpu/lal_buck_coul_long.cpp b/lib/gpu/lal_buck_coul_long.cpp
index 1c0288c2d8..60205a2ad6 100644
--- a/lib/gpu/lal_buck_coul_long.cpp
+++ b/lib/gpu/lal_buck_coul_long.cpp
@@ -126,20 +126,9 @@ double BuckCoulLongT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void BuckCoulLongT::loop(const bool _eflag, const bool _vflag) {
+int BuckCoulLongT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -147,8 +136,8 @@ void BuckCoulLongT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &coeff1, &coeff2, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &coeff1, &coeff2, &sp_lj,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag,
                           &vflag, &ainum, &nbor_pitch, &this->atom->q,
@@ -163,6 +152,7 @@ void BuckCoulLongT::loop(const bool _eflag, const bool _vflag) {
                    &_cut_coulsq, &_qqrd2e, &_g_ewald, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class BuckCoulLong<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_buck_coul_long.cu b/lib/gpu/lal_buck_coul_long.cu
index b1bbf67bc2..f5ce3a7d11 100644
--- a/lib/gpu/lal_buck_coul_long.cu
+++ b/lib/gpu/lal_buck_coul_long.cu
@@ -48,6 +48,9 @@ __kernel void k_buck_coul_long(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
@@ -57,18 +60,18 @@ __kernel void k_buck_coul_long(const __global numtyp4 *restrict x_,
   sp_lj[6]=sp_lj_in[6];
   sp_lj[7]=sp_lj_in[7];
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -126,7 +129,7 @@ __kernel void k_buck_coul_long(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           if (rsq < cut_coulsq)
             e_coul += prefactor*(_erfc-factor_coul);
           if (rsq < coeff1[mtype].w) {
@@ -134,7 +137,7 @@ __kernel void k_buck_coul_long(const __global numtyp4 *restrict x_,
             energy+=factor_lj*(e-coeff2[mtype].z);
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -145,9 +148,9 @@ __kernel void k_buck_coul_long(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
 __kernel void k_buck_coul_long_fast(const __global numtyp4 *restrict x_,
@@ -171,28 +174,31 @@ __kernel void k_buck_coul_long_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 coeff1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp4 coeff2[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   if (tid<8)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     coeff1[tid]=coeff1_in[tid];
-    if (eflag>0)
+    if (EVFLAG && eflag)
       coeff2[tid]=coeff2_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -250,7 +256,7 @@ __kernel void k_buck_coul_long_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           if (rsq < cut_coulsq)
             e_coul += prefactor*(_erfc-factor_coul);
           if (rsq < coeff1[mtype].w) {
@@ -258,7 +264,7 @@ __kernel void k_buck_coul_long_fast(const __global numtyp4 *restrict x_,
             energy+=factor_lj*(e-coeff2[mtype].z);
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -269,8 +275,8 @@ __kernel void k_buck_coul_long_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
diff --git a/lib/gpu/lal_buck_coul_long.h b/lib/gpu/lal_buck_coul_long.h
index e2d69475cf..fa978a70be 100644
--- a/lib/gpu/lal_buck_coul_long.h
+++ b/lib/gpu/lal_buck_coul_long.h
@@ -78,7 +78,7 @@ class BuckCoulLong : public BaseCharge<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_buck_coul_long_ext.cpp b/lib/gpu/lal_buck_coul_long_ext.cpp
index c7e1cd1e35..393ccc3feb 100644
--- a/lib/gpu/lal_buck_coul_long_ext.cpp
+++ b/lib/gpu/lal_buck_coul_long_ext.cpp
@@ -59,7 +59,7 @@ int buckcl_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv,
   int init_ok=0;
   if (world_me==0)
     init_ok=BUCKCLMF.init(ntypes, cutsq, host_rhoinv, host_buck1, host_buck2,
-                        host_a, host_c, offset, special_lj, inum, nall, 300,
+                        host_a, host_c, offset, special_lj, inum, nall, max_nbors,
                         maxspecial, cell_size, gpu_split, screen, host_cut_ljsq,
                         host_cut_coulsq, host_special_coul, qqrd2e, g_ewald);
 
@@ -78,7 +78,7 @@ int buckcl_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv,
     }
     if (gpu_rank==i && world_me!=0)
       init_ok=BUCKCLMF.init(ntypes, cutsq, host_rhoinv, host_buck1, host_buck2,
-                        host_a, host_c, offset, special_lj, inum, nall, 300,
+                        host_a, host_c, offset, special_lj, inum, nall, max_nbors,
                         maxspecial, cell_size, gpu_split, screen, host_cut_ljsq,
                         host_cut_coulsq, host_special_coul, qqrd2e, g_ewald);
 
diff --git a/lib/gpu/lal_buck_ext.cpp b/lib/gpu/lal_buck_ext.cpp
index cc8b77c0a9..738b33337d 100644
--- a/lib/gpu/lal_buck_ext.cpp
+++ b/lib/gpu/lal_buck_ext.cpp
@@ -56,7 +56,7 @@ int buck_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv,
   int init_ok=0;
   if (world_me==0)
     init_ok=BUCKMF.init(ntypes, cutsq, host_rhoinv, host_buck1, host_buck2,
-                       host_a, host_c, offset, special_lj, inum, nall, 300,
+                       host_a, host_c, offset, special_lj, inum, nall, max_nbors,
                        maxspecial, cell_size, gpu_split, screen);
 
   BUCKMF.device->world_barrier();
@@ -74,7 +74,7 @@ int buck_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv,
     }
     if (gpu_rank==i && world_me!=0)
       init_ok=BUCKMF.init(ntypes, cutsq, host_rhoinv, host_buck1, host_buck2,
-                       host_a, host_c, offset, special_lj, inum, nall, 300,
+                       host_a, host_c, offset, special_lj, inum, nall, max_nbors,
                        maxspecial, cell_size, gpu_split, screen);
 
     BUCKMF.device->gpu_barrier();
diff --git a/lib/gpu/lal_charmm.cpp b/lib/gpu/lal_charmm.cpp
new file mode 100644
index 0000000000..811a431cc7
--- /dev/null
+++ b/lib/gpu/lal_charmm.cpp
@@ -0,0 +1,166 @@
+/***************************************************************************
+                               charmm.cpp
+                             -------------------
+                            W. Michael Brown (ORNL)
+
+  Class for acceleration of the charmm/coul pair style.
+
+ __________________________________________________________________________
+    This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
+ __________________________________________________________________________
+
+    begin                :
+    email                : brownw@ornl.gov
+ ***************************************************************************/
+
+#if defined(USE_OPENCL)
+#include "charmm_cl.h"
+#elif defined(USE_CUDART)
+const char *charmm_long=0;
+#else
+#include "charmm_cubin.h"
+#endif
+
+#include "lal_charmm.h"
+#include <cassert>
+namespace LAMMPS_AL {
+#define CHARMMT CHARMM<numtyp, acctyp>
+
+extern Device<PRECISION,ACC_PRECISION> device;
+
+template <class numtyp, class acctyp>
+CHARMMT::CHARMM() : BaseCharge<numtyp,acctyp>(),
+                                    _allocated(false) {
+}
+
+template <class numtyp, class acctyp>
+CHARMMT::~CHARMM() {
+  clear();
+}
+
+template <class numtyp, class acctyp>
+int CHARMMT::bytes_per_atom(const int max_nbors) const {
+  return this->bytes_per_atom_atomic(max_nbors);
+}
+
+template <class numtyp, class acctyp>
+int CHARMMT::init(const int ntypes, double host_cut_bothsq, double **host_lj1,
+                   double **host_lj2, double **host_lj3, double **host_lj4,
+                   double *host_special_lj, const int nlocal, const int nall,
+                   const int max_nbors, const int maxspecial,
+                   const double cell_size, const double gpu_split,
+                   FILE *_screen, double host_cut_ljsq,
+                   const double host_cut_coulsq, double *host_special_coul,
+                   const double qqrd2e, const double cut_lj_innersq,
+                   const double cut_coul_innersq, const double denom_lj,
+                   const double denom_coul, double **epsilon,
+                   double **sigma, const bool mix_arithmetic) {
+  int success;
+  success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,
+                            gpu_split,_screen,charmm,"k_charmm");
+  if (success!=0)
+    return success;
+
+  // If atom type constants fit in shared memory use fast kernel
+  int lj_types=ntypes;
+  shared_types=false;
+  int max_bio_shared_types=this->device->max_bio_shared_types();
+  if (this->_block_bio_size>=64 && mix_arithmetic &&
+      lj_types<=max_bio_shared_types)
+    shared_types=true;
+  _lj_types=lj_types;
+
+  // Allocate a host write buffer for data initialization
+  int h_size=lj_types*lj_types;
+  if (h_size<max_bio_shared_types)
+    h_size=max_bio_shared_types;
+  UCL_H_Vec<numtyp> host_write(h_size*32,*(this->ucl_device),
+                               UCL_WRITE_ONLY);
+  for (int i=0; i<h_size*32; i++)
+    host_write[i]=0.0;
+
+  lj1.alloc(lj_types*lj_types,*(this->ucl_device),UCL_READ_ONLY);
+  this->atom->type_pack4(ntypes,lj_types,lj1,host_write,host_lj1,host_lj2,
+                         host_lj3,host_lj4);
+
+  if (shared_types) {
+    ljd.alloc(max_bio_shared_types,*(this->ucl_device),UCL_READ_ONLY);
+    this->atom->self_pack2(ntypes,ljd,host_write,epsilon,sigma);
+  }
+
+  sp_lj.alloc(8,*(this->ucl_device),UCL_READ_ONLY);
+  for (int i=0; i<4; i++) {
+    host_write[i]=host_special_lj[i];
+    host_write[i+4]=host_special_coul[i];
+  }
+  ucl_copy(sp_lj,host_write,8,false);
+
+  _cut_bothsq = host_cut_bothsq;
+  _cut_coulsq = host_cut_coulsq;
+  _cut_ljsq = host_cut_ljsq;
+  _cut_lj_innersq = cut_lj_innersq;
+  _cut_coul_innersq = cut_coul_innersq;
+  _qqrd2e=qqrd2e;
+  _denom_lj=denom_lj;
+  _denom_coul=denom_coul;
+
+  _allocated=true;
+  this->_max_bytes=lj1.row_bytes()+ljd.row_bytes()+sp_lj.row_bytes();
+  return 0;
+}
+
+template <class numtyp, class acctyp>
+void CHARMMT::clear() {
+  if (!_allocated)
+    return;
+  _allocated=false;
+
+  lj1.clear();
+  ljd.clear();
+  sp_lj.clear();
+  this->clear_atomic();
+}
+
+template <class numtyp, class acctyp>
+double CHARMMT::host_memory_usage() const {
+  return this->host_memory_usage_atomic()+sizeof(CHARMM<numtyp,acctyp>);
+}
+
+// ---------------------------------------------------------------------------
+// Calculate energies, forces, and torques
+// ---------------------------------------------------------------------------
+template <class numtyp, class acctyp>
+int CHARMMT::loop(const int eflag, const int vflag) {
+  // Compute the block size and grid size to keep all cores busy
+  const int BX=this->_block_bio_size;
+  int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
+                               (BX/this->_threads_per_atom)));
+
+  int ainum=this->ans->inum();
+  int nbor_pitch=this->nbor->nbor_pitch();
+  this->time_pair.start();
+  if (shared_types) {
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &ljd, &sp_lj,
+                          &this->nbor->dev_nbor, this->_nbor_data,
+                          &this->ans->force, &this->ans->engv, &eflag,
+                          &vflag, &ainum, &nbor_pitch, &this->atom->q,
+                          &_cut_coulsq, &_qqrd2e, &_denom_lj, &_denom_coul,
+                          &_cut_bothsq, &_cut_ljsq, &_cut_lj_innersq,
+                          &_cut_coul_innersq, &this->_threads_per_atom);
+  } else {
+    this->k_pair.set_size(GX,BX);
+    this->k_pair.run(&this->atom->x, &ljd, &sp_lj,
+                     &this->nbor->dev_nbor, this->_nbor_data,
+                     &this->ans->force, &this->ans->engv, &eflag,
+                     &vflag, &ainum, &nbor_pitch, &this->atom->q,
+                     &_cut_coulsq, &_qqrd2e, &_denom_lj, &_denom_coul,
+                     &_cut_bothsq, &_cut_ljsq, &_cut_lj_innersq,
+                     &_cut_coul_innersq, &this->_threads_per_atom);
+  }
+  this->time_pair.stop();
+  return GX;
+}
+
+template class CHARMM<PRECISION,ACC_PRECISION>;
+}
diff --git a/lib/gpu/lal_charmm.cu b/lib/gpu/lal_charmm.cu
new file mode 100644
index 0000000000..304dc34e8b
--- /dev/null
+++ b/lib/gpu/lal_charmm.cu
@@ -0,0 +1,302 @@
+// **************************************************************************
+//                               charmm.cu
+//                             -------------------
+//                           W. Michael Brown (ORNL)
+//
+//  Device code for acceleration of the charmm/coul pair style
+//
+// __________________________________________________________________________
+//    This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
+// __________________________________________________________________________
+//
+//    begin                :
+//    email                : brownw@ornl.gov
+// ***************************************************************************/
+
+#if defined(NV_KERNEL) || defined(USE_HIP)
+#include "lal_aux_fun1.h"
+#ifndef _DOUBLE_DOUBLE
+_texture(pos_tex, float4);
+_texture(q_tex, float);
+#else
+_texture_2d(pos_tex, int4);
+_texture(q_tex, int2);
+#endif
+
+#else
+#define pos_tex x_
+#define q_tex q_
+#endif
+
+__kernel void k_charmm(const __global numtyp4 *restrict x_,
+                       const __global numtyp2 *restrict ljd,
+                       const __global numtyp *restrict sp_lj,
+                       const __global int *dev_nbor,
+                       const __global int *dev_packed,
+                       __global acctyp4 *restrict ans,
+                       __global acctyp *restrict engv,
+                       const int eflag, const int vflag,
+                       const int inum, const int nbor_pitch,
+                       const __global numtyp *restrict q_,
+                       const numtyp cut_coulsq, const numtyp qqrd2e,
+                       const numtyp denom_lj,
+                       const numtyp denom_coul,
+                       const numtyp cut_bothsq,
+                       const numtyp cut_ljsq,
+                       const numtyp cut_lj_innersq,
+                       const numtyp cut_coul_innersq,
+                       const int t_per_atom) {
+  int tid, ii, offset;
+  atom_info(t_per_atom,ii,tid,offset);
+
+  int n_stride;
+  local_allocate_store_bio();
+
+  acctyp4 f;
+  f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
+
+  if (ii<inum) {
+    int nbor, nbor_end;
+    int i, numj;
+    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
+              n_stride,nbor_end,nbor);
+
+    numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
+    numtyp qtmp; fetch(qtmp,i,q_tex);
+    int itype=ix.w;
+
+    for ( ; nbor<nbor_end; nbor+=n_stride) {
+      int j=dev_packed[nbor];
+
+      numtyp factor_lj, factor_coul;
+      factor_lj = sp_lj[sbmask(j)];
+      factor_coul = sp_lj[sbmask(j)+4];
+      j &= NEIGHMASK;
+
+      numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
+      int jtype=jx.w;
+
+      // Compute r12
+      numtyp delx = ix.x-jx.x;
+      numtyp dely = ix.y-jx.y;
+      numtyp delz = ix.z-jx.z;
+      numtyp rsq = delx*delx+dely*dely+delz*delz;
+
+      if (rsq<cut_bothsq) {
+        numtyp r2inv=ucl_recip(rsq);
+        numtyp forcecoul, force_lj, force, switch1;
+        numtyp lj3, lj4;
+
+        if (rsq < cut_ljsq) {
+          numtyp eps = ucl_sqrt(ljd[itype].x*ljd[jtype].x);
+          numtyp sig6 = (numtyp)0.5 * (ljd[itype].y+ljd[jtype].y);
+
+          numtyp sig_r_6 = sig6*sig6*r2inv;
+          sig_r_6 = sig_r_6*sig_r_6*sig_r_6;
+          lj4 = (numtyp)4.0*eps*sig_r_6;
+          lj3 = lj4*sig_r_6;
+          force_lj = factor_lj*((numtyp)12.0 * lj3 - (numtyp)6.0 * lj4);
+          if (rsq > cut_lj_innersq) {
+            switch1 = (cut_ljsq-rsq);
+            numtyp switch2 = (numtyp)12.0*rsq*switch1*(rsq-cut_lj_innersq)*
+                             denom_lj;
+            switch1 *= switch1;
+            switch1 *= (cut_ljsq+(numtyp)2.0*rsq-(numtyp)3.0*cut_lj_innersq)*
+                       denom_lj;
+            switch2 *= lj3-lj4;
+            force_lj = force_lj*switch1+switch2;
+          }
+        } else
+          force_lj = (numtyp)0.0;
+
+        if (rsq < cut_coulsq) {
+          numtyp rinv = ucl_rsqrt(rsq);
+          fetch(forcecoul,j,q_tex);
+          forcecoul *= factor_coul * qqrd2e * qtmp * rinv;
+          if (rsq > cut_coul_innersq) {
+            numtyp switch3 = (cut_coulsq-rsq) * (cut_coulsq-rsq) *
+              (cut_coulsq + (numtyp)2.0*rsq - (numtyp)3.0*cut_coul_innersq) *
+              denom_coul;
+            forcecoul *= switch3;
+          }
+        } else
+          forcecoul = (numtyp)0.0;
+
+        force = (force_lj + forcecoul) * r2inv;
+
+        f.x+=delx*force;
+        f.y+=dely*force;
+        f.z+=delz*force;
+
+        if (EVFLAG && eflag) {
+          e_coul += forcecoul;
+          if (rsq < cut_ljsq) {
+            numtyp e=lj3-lj4;
+            if (rsq > cut_lj_innersq)
+              e *= switch1;
+            energy+=factor_lj*e;
+          }
+        }
+        if (EVFLAG && vflag) {
+          virial[0] += delx*delx*force;
+          virial[1] += dely*dely*force;
+          virial[2] += delz*delz*force;
+          virial[3] += delx*dely*force;
+          virial[4] += delx*delz*force;
+          virial[5] += dely*delz*force;
+        }
+      }
+
+    } // for nbor
+  } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
+}
+
+__kernel void k_charmm_fast(const __global numtyp4 *restrict x_,
+                            const __global numtyp2 *restrict ljd_in,
+                            const __global numtyp *restrict sp_lj_in,
+                            const __global int *dev_nbor,
+                            const __global int *dev_packed,
+                            __global acctyp4 *restrict ans,
+                            __global acctyp *restrict engv,
+                            const int eflag, const int vflag,
+                            const int inum, const int nbor_pitch,
+                            const __global numtyp *restrict q_,
+                            const numtyp cut_coulsq, const numtyp qqrd2e,
+                            const numtyp denom_lj,
+                            const numtyp denom_coul,
+                            const numtyp cut_bothsq,
+                            const numtyp cut_ljsq,
+                            const numtyp cut_lj_innersq,
+                            const numtyp cut_coul_innersq,
+                            const int t_per_atom) {
+  int tid, ii, offset;
+  atom_info(t_per_atom,ii,tid,offset);
+
+  __local numtyp2 ljd[MAX_BIO_SHARED_TYPES];
+  __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_bio();
+
+  if (tid<8)
+    sp_lj[tid]=sp_lj_in[tid];
+  if (tid<MAX_BIO_SHARED_TYPES)
+    ljd[tid]=ljd_in[tid];
+  if (tid+BLOCK_BIO_PAIR<MAX_BIO_SHARED_TYPES)
+    ljd[tid+BLOCK_BIO_PAIR]=ljd_in[tid+BLOCK_BIO_PAIR];
+
+  acctyp4 f;
+  f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
+
+  __syncthreads();
+
+  if (ii<inum) {
+    int nbor, nbor_end;
+    int i, numj;
+    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
+              n_stride,nbor_end,nbor);
+
+    numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
+    numtyp qtmp; fetch(qtmp,i,q_tex);
+    int itype=ix.w;
+
+    for ( ; nbor<nbor_end; nbor+=n_stride) {
+      int j=dev_packed[nbor];
+
+      numtyp factor_lj, factor_coul;
+      factor_lj = sp_lj[sbmask(j)];
+      factor_coul = sp_lj[sbmask(j)+4];
+      j &= NEIGHMASK;
+
+      numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
+      int jtype=jx.w;
+
+      // Compute r12
+      numtyp delx = ix.x-jx.x;
+      numtyp dely = ix.y-jx.y;
+      numtyp delz = ix.z-jx.z;
+      numtyp rsq = delx*delx+dely*dely+delz*delz;
+
+      if (rsq<cut_bothsq) {
+        numtyp r2inv=ucl_recip(rsq);
+        numtyp forcecoul, force_lj, force, switch1;
+        numtyp lj3, lj4;
+
+        if (rsq < cut_ljsq) {
+          numtyp eps = ucl_sqrt(ljd[itype].x*ljd[jtype].x);
+          numtyp sig6 = (numtyp)0.5 * (ljd[itype].y+ljd[jtype].y);
+
+          numtyp sig_r_6 = sig6*sig6*r2inv;
+          sig_r_6 = sig_r_6*sig_r_6*sig_r_6;
+          lj4 = (numtyp)4.0*eps*sig_r_6;
+          lj3 = lj4*sig_r_6;
+          force_lj = factor_lj*((numtyp)12.0 * lj3 - (numtyp)6.0 * lj4);
+          if (rsq > cut_lj_innersq) {
+            switch1 = (cut_ljsq-rsq);
+            numtyp switch2 = (numtyp)12.0*rsq*switch1*(rsq-cut_lj_innersq)*
+                             denom_lj;
+            switch1 *= switch1;
+            switch1 *= (cut_ljsq+(numtyp)2.0*rsq-(numtyp)3.0*cut_lj_innersq)*
+                       denom_lj;
+            switch2 *= lj3-lj4;
+            force_lj = force_lj*switch1+switch2;
+          }
+        } else
+          force_lj = (numtyp)0.0;
+
+        if (rsq < cut_coulsq) {
+          numtyp rinv = ucl_rsqrt(rsq);
+          fetch(forcecoul,j,q_tex);
+          forcecoul *= factor_coul * qqrd2e * qtmp * rinv;
+          if (rsq > cut_coul_innersq) {
+            numtyp switch3 = (cut_coulsq-rsq) * (cut_coulsq-rsq) *
+              (cut_coulsq + (numtyp)2.0*rsq - (numtyp)3.0*cut_coul_innersq) *
+              denom_coul;
+            forcecoul *= switch3;
+          }
+        } else
+          forcecoul = (numtyp)0.0;
+
+        force = (force_lj + forcecoul) * r2inv;
+
+        f.x+=delx*force;
+        f.y+=dely*force;
+        f.z+=delz*force;
+
+        if (EVFLAG && eflag) {
+          e_coul += forcecoul;
+          if (rsq < cut_ljsq) {
+            numtyp e=lj3-lj4;
+            if (rsq > cut_lj_innersq)
+              e *= switch1;
+            energy+=factor_lj*e;
+          }
+        }
+        if (EVFLAG && vflag) {
+          virial[0] += delx*delx*force;
+          virial[1] += dely*dely*force;
+          virial[2] += delz*delz*force;
+          virial[3] += delx*dely*force;
+          virial[4] += delx*delz*force;
+          virial[5] += dely*delz*force;
+        }
+      }
+
+    } // for nbor
+  } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
+}
diff --git a/lib/gpu/lal_charmm.h b/lib/gpu/lal_charmm.h
new file mode 100644
index 0000000000..0793d7ca0f
--- /dev/null
+++ b/lib/gpu/lal_charmm.h
@@ -0,0 +1,89 @@
+/***************************************************************************
+                                charmm.h
+                             -------------------
+                            W. Michael Brown (ORNL)
+
+  Class for acceleration of the charmm/coul pair style.
+
+ __________________________________________________________________________
+    This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
+ __________________________________________________________________________
+
+    begin                :
+    email                : brownw@ornl.gov
+ ***************************************************************************/
+
+#ifndef LAL_CHARMM_
+#define LAL_CHARMM_
+
+#include "lal_base_charge.h"
+
+namespace LAMMPS_AL {
+
+template <class numtyp, class acctyp>
+class CHARMM : public BaseCharge<numtyp, acctyp> {
+ public:
+  CHARMM();
+  ~CHARMM();
+
+  /// Clear any previous data and set up for a new LAMMPS run
+  /** \param max_nbors initial number of rows in the neighbor matrix
+    * \param cell_size cutoff + skin
+    * \param gpu_split fraction of particles handled by device
+    *
+    * Returns:
+    * -  0 if successfull
+    * - -1 if fix gpu not found
+    * - -3 if there is an out of memory error
+    * - -4 if the GPU library was not compiled for GPU
+    * - -5 Double precision is not supported on card **/
+  int init(const int ntypes, double host_cut_bothsq,
+           double **host_lj1, double **host_lj2, double **host_lj3,
+           double **host_lj4, double *host_special_lj,
+           const int nlocal, const int nall, const int max_nbors,
+           const int maxspecial, const double cell_size,
+           const double gpu_split, FILE *screen, double host_cut_ljsq,
+           const double host_cut_coulsq, double *host_special_coul,
+           const double qqrd2e, const double cut_lj_innersq,
+           const double cut_coul_innersq, const double denom_lj,
+           const double denom_coul, double **epsilon, double **sigma,
+           const bool mix_arithmetic);
+
+  /// Clear all host and device data
+  /** \note This is called at the beginning of the init() routine **/
+  void clear();
+
+  /// Returns memory usage on device per atom
+  int bytes_per_atom(const int max_nbors) const;
+
+  /// Total host memory used by library for pair style
+  double host_memory_usage() const;
+
+  // --------------------------- TYPE DATA --------------------------
+
+  /// x = lj1, y = lj2, z = lj3, w = lj4
+  UCL_D_Vec<numtyp4> lj1;
+  /// x = epsilon, y = sigma
+  UCL_D_Vec<numtyp2> ljd;
+  /// Special LJ values [0-3] and Special Coul values [4-7]
+  UCL_D_Vec<numtyp> sp_lj;
+
+  /// If atom type constants fit in shared memory, use fast kernels
+  bool shared_types;
+
+  /// Number of atom types
+  int _lj_types;
+
+  numtyp _qqrd2e, _denom_lj, _denom_coul;
+
+  numtyp _cut_coulsq, _cut_bothsq, _cut_ljsq, _cut_lj_innersq;
+  numtyp _cut_coul_innersq;
+
+ private:
+  bool _allocated;
+  int loop(const int eflag, const int vflag);
+};
+
+}
+
+#endif
diff --git a/lib/gpu/lal_charmm_ext.cpp b/lib/gpu/lal_charmm_ext.cpp
new file mode 100644
index 0000000000..bed2f21933
--- /dev/null
+++ b/lib/gpu/lal_charmm_ext.cpp
@@ -0,0 +1,137 @@
+/***************************************************************************
+                             charmm_long_ext.cpp
+                             -------------------
+                            W. Michael Brown (ORNL)
+
+  Functions for LAMMPS access to charmm/coul/long acceleration routines.
+
+ __________________________________________________________________________
+    This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
+ __________________________________________________________________________
+
+    begin                :
+    email                : brownw@ornl.gov
+ ***************************************************************************/
+
+#include <iostream>
+#include <cassert>
+#include <cmath>
+
+#include "lal_charmm.h"
+
+using namespace std;
+using namespace LAMMPS_AL;
+
+static CHARMM<PRECISION,ACC_PRECISION> CRMMF;
+
+// ---------------------------------------------------------------------------
+// Allocate memory on host and device and copy constants to device
+// ---------------------------------------------------------------------------
+int crm_gpu_init(const int ntypes, double cut_bothsq, double **host_lj1,
+                   double **host_lj2, double **host_lj3, double **host_lj4,
+                   double *special_lj, const int inum,
+                   const int nall, const int max_nbors, const int maxspecial,
+                   const double cell_size, int &gpu_mode, FILE *screen,
+                   double host_cut_ljsq, double host_cut_coulsq,
+                   double *host_special_coul, const double qqrd2e,
+                   const double cut_lj_innersq, const double cut_coul_innersq,
+                   const double denom_lj, const double denom_coul,
+                   double **epsilon, double **sigma,
+                   const bool mix_arithmetic) {
+  CRMMF.clear();
+  gpu_mode=CRMMF.device->gpu_mode();
+  double gpu_split=CRMMF.device->particle_split();
+  int first_gpu=CRMMF.device->first_device();
+  int last_gpu=CRMMF.device->last_device();
+  int world_me=CRMMF.device->world_me();
+  int gpu_rank=CRMMF.device->gpu_rank();
+  int procs_per_gpu=CRMMF.device->procs_per_gpu();
+
+  CRMMF.device->init_message(screen,"lj/charmm/coul/charmm",first_gpu,
+                              last_gpu);
+
+  bool message=false;
+  if (CRMMF.device->replica_me()==0 && screen)
+    message=true;
+
+  if (message) {
+    fprintf(screen,"Initializing Device and compiling on process 0...");
+    fflush(screen);
+  }
+
+  int init_ok=0;
+  if (world_me==0)
+    CRMMF.init(ntypes, cut_bothsq, host_lj1, host_lj2, host_lj3, host_lj4,
+                special_lj, inum, nall, max_nbors, maxspecial, cell_size,
+                gpu_split, screen, host_cut_ljsq, host_cut_coulsq,
+                host_special_coul, qqrd2e, cut_lj_innersq, cut_coul_innersq,
+                denom_lj, denom_coul, epsilon, sigma, mix_arithmetic);
+
+  CRMMF.device->world_barrier();
+  if (message)
+    fprintf(screen,"Done.\n");
+
+  for (int i=0; i<procs_per_gpu; i++) {
+    if (message) {
+      if (last_gpu-first_gpu==0)
+        fprintf(screen,"Initializing Device %d on core %d...",first_gpu,i);
+      else
+        fprintf(screen,"Initializing Devices %d-%d on core %d...",first_gpu,
+                last_gpu,i);
+      fflush(screen);
+    }
+    if (gpu_rank==i && world_me!=0)
+      init_ok=CRMMF.init(ntypes, cut_bothsq, host_lj1, host_lj2, host_lj3,
+                          host_lj4, special_lj, inum, nall, max_nbors,
+                          maxspecial, cell_size, gpu_split, screen,
+                          host_cut_ljsq, host_cut_coulsq, host_special_coul,
+                          qqrd2e, cut_lj_innersq, cut_coul_innersq, denom_lj,
+                          denom_coul, epsilon, sigma, mix_arithmetic);
+
+    CRMMF.device->gpu_barrier();
+    if (message)
+      fprintf(screen,"Done.\n");
+  }
+  if (message)
+    fprintf(screen,"\n");
+
+  if (init_ok==0)
+    CRMMF.estimate_gpu_overhead();
+
+  return init_ok;
+}
+
+void crm_gpu_clear() {
+  CRMMF.clear();
+}
+
+int** crm_gpu_compute_n(const int ago, const int inum_full, const int nall,
+                          double **host_x, int *host_type, double *sublo,
+                          double *subhi, tagint *tag, int **nspecial,
+                          tagint **special, const bool eflag, const bool vflag,
+                          const bool eatom, const bool vatom, int &host_start,
+                          int **ilist, int **jnum, const double cpu_time,
+                          bool &success, double *host_q, double *boxlo,
+                          double *prd) {
+  return CRMMF.compute(ago, inum_full, nall, host_x, host_type, sublo,
+                        subhi, tag, nspecial, special, eflag, vflag, eatom,
+                        vatom, host_start, ilist, jnum, cpu_time, success,
+                        host_q, boxlo, prd);
+}
+
+void crm_gpu_compute(const int ago, const int inum_full, const int nall,
+                       double **host_x, int *host_type, int *ilist, int *numj,
+                       int **firstneigh, const bool eflag, const bool vflag,
+                       const bool eatom, const bool vatom, int &host_start,
+                       const double cpu_time, bool &success, double *host_q,
+                       const int nlocal, double *boxlo, double *prd) {
+  CRMMF.compute(ago,inum_full,nall,host_x,host_type,ilist,numj,firstneigh,
+                 eflag,vflag,eatom,vatom,host_start,cpu_time,success,host_q,
+                 nlocal,boxlo,prd);
+}
+
+double crm_gpu_bytes() {
+  return CRMMF.host_memory_usage();
+}
+
+
diff --git a/lib/gpu/lal_charmm_long.cpp b/lib/gpu/lal_charmm_long.cpp
index a78996a7d5..8008b1fbb3 100644
--- a/lib/gpu/lal_charmm_long.cpp
+++ b/lib/gpu/lal_charmm_long.cpp
@@ -131,20 +131,9 @@ double CHARMMLongT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void CHARMMLongT::loop(const bool _eflag, const bool _vflag) {
+int CHARMMLongT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->_block_bio_size;
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -152,8 +141,8 @@ void CHARMMLongT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &ljd, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &ljd, &sp_lj,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag,
                           &vflag, &ainum, &nbor_pitch, &this->atom->q,
@@ -171,6 +160,7 @@ void CHARMMLongT::loop(const bool _eflag, const bool _vflag) {
                      &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class CHARMMLong<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_charmm_long.cu b/lib/gpu/lal_charmm_long.cu
index 4e9802f368..77793d0e83 100644
--- a/lib/gpu/lal_charmm_long.cu
+++ b/lib/gpu/lal_charmm_long.cu
@@ -47,18 +47,21 @@ __kernel void k_charmm_long(const __global numtyp4 *restrict x_,
   int tid, ii, offset;
   atom_info(t_per_atom,ii,tid,offset);
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
+  int n_stride;
+  local_allocate_store_bio();
+
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -122,7 +125,7 @@ __kernel void k_charmm_long(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           if (rsq < cut_coulsq)
             e_coul += prefactor*(_erfc-factor_coul);
           if (rsq < cut_ljsq) {
@@ -132,7 +135,7 @@ __kernel void k_charmm_long(const __global numtyp4 *restrict x_,
             energy+=factor_lj*e;
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -143,9 +146,9 @@ __kernel void k_charmm_long(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
 __kernel void k_charmm_long_fast(const __global numtyp4 *restrict x_,
@@ -168,6 +171,9 @@ __kernel void k_charmm_long_fast(const __global numtyp4 *restrict x_,
 
   __local numtyp2 ljd[MAX_BIO_SHARED_TYPES];
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_bio();
+
   if (tid<8)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_BIO_SHARED_TYPES)
@@ -175,20 +181,20 @@ __kernel void k_charmm_long_fast(const __global numtyp4 *restrict x_,
   if (tid+BLOCK_BIO_PAIR<MAX_BIO_SHARED_TYPES)
     ljd[tid+BLOCK_BIO_PAIR]=ljd_in[tid+BLOCK_BIO_PAIR];
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -258,7 +264,7 @@ __kernel void k_charmm_long_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           if (rsq < cut_coulsq)
             e_coul += prefactor*(_erfc-factor_coul);
           if (rsq < cut_ljsq) {
@@ -268,7 +274,7 @@ __kernel void k_charmm_long_fast(const __global numtyp4 *restrict x_,
             energy+=factor_lj*e;
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -277,10 +283,9 @@ __kernel void k_charmm_long_fast(const __global numtyp4 *restrict x_,
           virial[5] += dely*delz*force;
         }
       }
-
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
diff --git a/lib/gpu/lal_charmm_long.h b/lib/gpu/lal_charmm_long.h
index 5d9d9ea50b..69f1a0734a 100644
--- a/lib/gpu/lal_charmm_long.h
+++ b/lib/gpu/lal_charmm_long.h
@@ -79,7 +79,7 @@ class CHARMMLong : public BaseCharge<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_charmm_long_ext.cpp b/lib/gpu/lal_charmm_long_ext.cpp
index 743b510825..13565f5682 100644
--- a/lib/gpu/lal_charmm_long_ext.cpp
+++ b/lib/gpu/lal_charmm_long_ext.cpp
@@ -60,7 +60,7 @@ int crml_gpu_init(const int ntypes, double cut_bothsq, double **host_lj1,
   int init_ok=0;
   if (world_me==0)
     CRMLMF.init(ntypes, cut_bothsq, host_lj1, host_lj2, host_lj3, host_lj4,
-                offset, special_lj, inum, nall, 300, maxspecial, cell_size,
+                offset, special_lj, inum, nall, max_nbors, maxspecial, cell_size,
                 gpu_split, screen, host_cut_ljsq, host_cut_coulsq,
                 host_special_coul, qqrd2e, g_ewald, cut_lj_innersq, denom_lj,
                 epsilon,sigma,mix_arithmetic);
@@ -80,7 +80,7 @@ int crml_gpu_init(const int ntypes, double cut_bothsq, double **host_lj1,
     }
     if (gpu_rank==i && world_me!=0)
       init_ok=CRMLMF.init(ntypes, cut_bothsq, host_lj1, host_lj2, host_lj3,
-                          host_lj4, offset, special_lj, inum, nall, 300,
+                          host_lj4, offset, special_lj, inum, nall, max_nbors,
                           maxspecial, cell_size, gpu_split, screen,
                           host_cut_ljsq, host_cut_coulsq, host_special_coul,
                           qqrd2e, g_ewald,  cut_lj_innersq, denom_lj, epsilon,
diff --git a/lib/gpu/lal_colloid.cpp b/lib/gpu/lal_colloid.cpp
index c441d50968..fec7a3ad5f 100644
--- a/lib/gpu/lal_colloid.cpp
+++ b/lib/gpu/lal_colloid.cpp
@@ -140,20 +140,9 @@ double ColloidT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void ColloidT::loop(const bool _eflag, const bool _vflag) {
+int ColloidT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -161,8 +150,8 @@ void ColloidT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &lj1, &lj3, &sp_lj,
                           &colloid1, &colloid2, &form,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag, &vflag,
@@ -176,6 +165,7 @@ void ColloidT::loop(const bool _eflag, const bool _vflag) {
                      &ainum, &nbor_pitch, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class Colloid<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_colloid.cu b/lib/gpu/lal_colloid.cu
index 4983142aa0..8a20f0c400 100644
--- a/lib/gpu/lal_colloid.cu
+++ b/lib/gpu/lal_colloid.cu
@@ -42,22 +42,25 @@ __kernel void k_colloid(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
   sp_lj[3]=sp_lj_in[3];
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -146,7 +149,7 @@ __kernel void k_colloid(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=(numtyp)0.0;
           if (form[mtype]==0) {
             e=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y);
@@ -160,7 +163,7 @@ __kernel void k_colloid(const __global numtyp4 *restrict x_,
           }
           energy+=factor_lj*(e-lj3[mtype].z);
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -171,9 +174,9 @@ __kernel void k_colloid(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
 __kernel void k_colloid_fast(const __global numtyp4 *restrict x_,
@@ -198,6 +201,9 @@ __kernel void k_colloid_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 colloid2[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local int form[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   if (tid<4)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
@@ -205,23 +211,23 @@ __kernel void k_colloid_fast(const __global numtyp4 *restrict x_,
     colloid1[tid]=colloid1_in[tid];
     colloid2[tid]=colloid2_in[tid];
     form[tid]=form_in[tid];
-    if (eflag>0)
+    if (EVFLAG && eflag)
       lj3[tid]=lj3_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -310,7 +316,7 @@ __kernel void k_colloid_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=(numtyp)0.0;
           if (form[mtype]==0) {
             e=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y);
@@ -325,7 +331,7 @@ __kernel void k_colloid_fast(const __global numtyp4 *restrict x_,
           }
           energy+=factor_lj*(e-lj3[mtype].z);
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -336,8 +342,8 @@ __kernel void k_colloid_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
diff --git a/lib/gpu/lal_colloid.h b/lib/gpu/lal_colloid.h
index 35426007d8..43f14cd354 100644
--- a/lib/gpu/lal_colloid.h
+++ b/lib/gpu/lal_colloid.h
@@ -81,7 +81,7 @@ class Colloid : public BaseAtomic<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_colloid_ext.cpp b/lib/gpu/lal_colloid_ext.cpp
index 961ad75925..dcfd1a6d34 100644
--- a/lib/gpu/lal_colloid_ext.cpp
+++ b/lib/gpu/lal_colloid_ext.cpp
@@ -60,7 +60,7 @@ int colloid_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
     init_ok=COLLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3,
                         host_lj4, offset, special_lj, host_a12, host_a1,
                         host_a2, host_d1, host_d2, host_sigma3,
-                        host_sigma6, host_form, inum, nall, 300,
+                        host_sigma6, host_form, inum, nall, max_nbors,
                         maxspecial, cell_size, gpu_split, screen);
 
   COLLMF.device->world_barrier();
@@ -80,7 +80,7 @@ int colloid_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
       init_ok=COLLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4,
                           offset, special_lj, host_a12, host_a1, host_a2,
                           host_d1, host_d2, host_sigma3, host_sigma6, host_form,
-                          inum, nall, 300, maxspecial,
+                          inum, nall, max_nbors, maxspecial,
                           cell_size, gpu_split, screen);
 
     COLLMF.device->gpu_barrier();
diff --git a/lib/gpu/lal_coul.cpp b/lib/gpu/lal_coul.cpp
index 3e29215c91..df9eeae667 100644
--- a/lib/gpu/lal_coul.cpp
+++ b/lib/gpu/lal_coul.cpp
@@ -125,20 +125,9 @@ double CoulT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void CoulT::loop(const bool _eflag, const bool _vflag) {
+int CoulT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -146,8 +135,8 @@ void CoulT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &scale, &sp_cl,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &scale, &sp_cl,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag,
                           &vflag, &ainum, &nbor_pitch, &this->atom->q,
@@ -161,6 +150,7 @@ void CoulT::loop(const bool _eflag, const bool _vflag) {
                      &cutsq, &_qqrd2e, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class Coul<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_coul.cu b/lib/gpu/lal_coul.cu
index 03fc568c77..c4da81a3a2 100644
--- a/lib/gpu/lal_coul.cu
+++ b/lib/gpu/lal_coul.cu
@@ -46,22 +46,25 @@ __kernel void k_coul(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_cl[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   sp_cl[0]=sp_cl_in[0];
   sp_cl[1]=sp_cl_in[1];
   sp_cl[2]=sp_cl_in[2];
   sp_cl[3]=sp_cl_in[3];
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int i, numj, nbor, nbor_end;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -98,10 +101,10 @@ __kernel void k_coul(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           e_coul += forcecoul;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -112,9 +115,9 @@ __kernel void k_coul(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
 __kernel void k_coul_fast(const __global numtyp4 *restrict x_,
@@ -134,25 +137,28 @@ __kernel void k_coul_fast(const __global numtyp4 *restrict x_,
 
   __local numtyp cutsq[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_cl[4];
+  int n_stride;
+  local_allocate_store_charge();
+
   if (tid<4)
     sp_cl[tid]=sp_cl_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     cutsq[tid]=_cutsq[tid];
   }
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int i, numj, nbor, nbor_end;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -189,10 +195,10 @@ __kernel void k_coul_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           e_coul += forcecoul;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -203,8 +209,8 @@ __kernel void k_coul_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
diff --git a/lib/gpu/lal_coul.h b/lib/gpu/lal_coul.h
index 38472375fb..7298536dea 100644
--- a/lib/gpu/lal_coul.h
+++ b/lib/gpu/lal_coul.h
@@ -75,7 +75,7 @@ class Coul : public BaseCharge<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_coul_debye.cpp b/lib/gpu/lal_coul_debye.cpp
index 08ceb99300..1107708ca8 100644
--- a/lib/gpu/lal_coul_debye.cpp
+++ b/lib/gpu/lal_coul_debye.cpp
@@ -126,20 +126,9 @@ double CoulDebyeT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void CoulDebyeT::loop(const bool _eflag, const bool _vflag) {
+int CoulDebyeT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -147,8 +136,8 @@ void CoulDebyeT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &scale, &sp_cl,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &scale, &sp_cl,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag, &vflag,
                           &ainum, &nbor_pitch, &this->atom->q, &cutsq,
@@ -162,6 +151,7 @@ void CoulDebyeT::loop(const bool _eflag, const bool _vflag) {
                      &_qqrd2e, &_kappa, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class CoulDebye<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_coul_debye.cu b/lib/gpu/lal_coul_debye.cu
index e7f0b97e23..ba922f04a6 100644
--- a/lib/gpu/lal_coul_debye.cu
+++ b/lib/gpu/lal_coul_debye.cu
@@ -47,22 +47,25 @@ __kernel void k_coul_debye(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_cl[4];
+  int n_stride;
+  local_allocate_store_charge();
+
   sp_cl[0]=sp_cl_in[0];
   sp_cl[1]=sp_cl_in[1];
   sp_cl[2]=sp_cl_in[2];
   sp_cl[3]=sp_cl_in[3];
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int i, numj, nbor, nbor_end;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -102,10 +105,10 @@ __kernel void k_coul_debye(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           e_coul+=qqrd2e*scale[mtype]*qtmp*rinv*screening*factor_coul;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -116,9 +119,9 @@ __kernel void k_coul_debye(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
 __kernel void k_coul_debye_fast(const __global numtyp4 *restrict x_,
@@ -140,6 +143,9 @@ __kernel void k_coul_debye_fast(const __global numtyp4 *restrict x_,
   __local numtyp scale[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp cutsq[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_cl[4];
+  int n_stride;
+  local_allocate_store_charge();
+
   if (tid<4)
     sp_cl[tid]=sp_cl_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
@@ -147,19 +153,19 @@ __kernel void k_coul_debye_fast(const __global numtyp4 *restrict x_,
     cutsq[tid]=_cutsq[tid];
   }
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int i, numj, nbor, nbor_end;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -199,10 +205,10 @@ __kernel void k_coul_debye_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           e_coul+=qqrd2e*scale[mtype]*qtmp*rinv*screening*factor_coul;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -213,8 +219,7 @@ __kernel void k_coul_debye_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
-
diff --git a/lib/gpu/lal_coul_debye.h b/lib/gpu/lal_coul_debye.h
index 13e4c5b0c6..9054df1995 100644
--- a/lib/gpu/lal_coul_debye.h
+++ b/lib/gpu/lal_coul_debye.h
@@ -76,7 +76,7 @@ class CoulDebye : public BaseCharge<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_coul_debye_ext.cpp b/lib/gpu/lal_coul_debye_ext.cpp
index af54746def..516dca5df8 100644
--- a/lib/gpu/lal_coul_debye_ext.cpp
+++ b/lib/gpu/lal_coul_debye_ext.cpp
@@ -54,7 +54,7 @@ int cdebye_gpu_init(const int ntypes, double **host_scale, double **cutsq,
 
   int init_ok=0;
   if (world_me==0)
-    init_ok=CDEMF.init(ntypes, host_scale, cutsq, host_special_coul, inum, nall, 300,
+    init_ok=CDEMF.init(ntypes, host_scale, cutsq, host_special_coul, inum, nall, max_nbors,
                        maxspecial, cell_size, gpu_split, screen, qqrd2e, kappa);
 
   CDEMF.device->world_barrier();
@@ -71,7 +71,7 @@ int cdebye_gpu_init(const int ntypes, double **host_scale, double **cutsq,
       fflush(screen);
     }
     if (gpu_rank==i && world_me!=0)
-      init_ok=CDEMF.init(ntypes, host_scale, cutsq, host_special_coul, inum, nall, 300,
+      init_ok=CDEMF.init(ntypes, host_scale, cutsq, host_special_coul, inum, nall, max_nbors,
                          maxspecial, cell_size, gpu_split, screen, qqrd2e, kappa);
 
     CDEMF.device->gpu_barrier();
diff --git a/lib/gpu/lal_coul_dsf.cpp b/lib/gpu/lal_coul_dsf.cpp
index fe1fbfede7..1a56e84b52 100644
--- a/lib/gpu/lal_coul_dsf.cpp
+++ b/lib/gpu/lal_coul_dsf.cpp
@@ -110,20 +110,9 @@ double CoulDSFT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void CoulDSFT::loop(const bool _eflag, const bool _vflag) {
+int CoulDSFT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -131,8 +120,8 @@ void CoulDSFT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &sp_lj,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag,
                           &vflag, &ainum, &nbor_pitch, &this->atom->q,
@@ -148,6 +137,7 @@ void CoulDSFT::loop(const bool _eflag, const bool _vflag) {
                      &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class CoulDSF<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_coul_dsf.cu b/lib/gpu/lal_coul_dsf.cu
index 190fb5b7fd..5241cb5097 100644
--- a/lib/gpu/lal_coul_dsf.cu
+++ b/lib/gpu/lal_coul_dsf.cu
@@ -48,30 +48,33 @@ __kernel void k_coul_dsf(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_charge();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
   sp_lj[3]=sp_lj_in[3];
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
     numtyp qtmp; fetch(qtmp,i,q_tex);
 
-    if (eflag>0) {
+    if (EVFLAG && eflag) {
       acctyp e_self = -((acctyp)0.5*e_shift + alpha/MY_PIS) *
         qtmp*qtmp*qqrd2e/(acctyp)t_per_atom;
       e_coul += (acctyp)2.0*e_self;
@@ -111,11 +114,11 @@ __kernel void k_coul_dsf(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=prefactor*(erfcc-r*e_shift-rsq*f_shift-factor_coul);
           e_coul += e;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -126,9 +129,9 @@ __kernel void k_coul_dsf(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
 __kernel void k_coul_dsf_fast(const __global numtyp4 *restrict x_,
@@ -147,30 +150,33 @@ __kernel void k_coul_dsf_fast(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_charge();
+
   if (tid<4)
     sp_lj[tid]=sp_lj_in[tid];
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
     numtyp qtmp; fetch(qtmp,i,q_tex);
 
-    if (eflag>0) {
+    if (EVFLAG && eflag) {
       acctyp e_self = -((acctyp)0.5*e_shift + alpha/MY_PIS) *
         qtmp*qtmp*qqrd2e/(acctyp)t_per_atom;
       e_coul += (acctyp)2.0*e_self;
@@ -210,11 +216,11 @@ __kernel void k_coul_dsf_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=prefactor*(erfcc-r*e_shift-rsq*f_shift-factor_coul);
           e_coul += e;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -225,8 +231,7 @@ __kernel void k_coul_dsf_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
-
diff --git a/lib/gpu/lal_coul_dsf.h b/lib/gpu/lal_coul_dsf.h
index 3d57898f81..a33e98f836 100644
--- a/lib/gpu/lal_coul_dsf.h
+++ b/lib/gpu/lal_coul_dsf.h
@@ -70,7 +70,7 @@ class CoulDSF : public BaseCharge<numtyp, acctyp> {
  private:
   bool _allocated;
   numtyp _e_shift, _f_shift, _alpha, _cut_coulsq;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_coul_dsf_ext.cpp b/lib/gpu/lal_coul_dsf_ext.cpp
index 2d18f9f94d..e21c70ae4b 100644
--- a/lib/gpu/lal_coul_dsf_ext.cpp
+++ b/lib/gpu/lal_coul_dsf_ext.cpp
@@ -55,7 +55,7 @@ int cdsf_gpu_init(const int ntypes, const int inum, const int nall,
 
   int init_ok=0;
   if (world_me==0)
-    init_ok=CDMF.init(ntypes, inum, nall, 300, maxspecial, cell_size,
+    init_ok=CDMF.init(ntypes, inum, nall, max_nbors, maxspecial, cell_size,
                       gpu_split, screen, host_cut_coulsq, host_special_coul,
                       qqrd2e, e_shift, f_shift, alpha);
 
@@ -73,7 +73,7 @@ int cdsf_gpu_init(const int ntypes, const int inum, const int nall,
       fflush(screen);
     }
     if (gpu_rank==i && world_me!=0)
-      init_ok=CDMF.init(ntypes, inum, nall, 300, maxspecial, cell_size,
+      init_ok=CDMF.init(ntypes, inum, nall, max_nbors, maxspecial, cell_size,
                         gpu_split, screen, host_cut_coulsq, host_special_coul,
                         qqrd2e, e_shift, f_shift, alpha);
 
diff --git a/lib/gpu/lal_coul_ext.cpp b/lib/gpu/lal_coul_ext.cpp
index 9779526d62..370c186123 100644
--- a/lib/gpu/lal_coul_ext.cpp
+++ b/lib/gpu/lal_coul_ext.cpp
@@ -54,7 +54,7 @@ int coul_gpu_init(const int ntypes, double **host_scale,
 
   int init_ok=0;
   if (world_me==0)
-    init_ok=COULMF.init(ntypes, host_scale, cutsq, special_coul, inum, nall, 300,
+    init_ok=COULMF.init(ntypes, host_scale, cutsq, special_coul, inum, nall, max_nbors,
                        maxspecial, cell_size, gpu_split, screen, qqrd2e);
 
   COULMF.device->world_barrier();
@@ -71,7 +71,7 @@ int coul_gpu_init(const int ntypes, double **host_scale,
       fflush(screen);
     }
     if (gpu_rank==i && world_me!=0)
-      init_ok=COULMF.init(ntypes, host_scale, cutsq, special_coul, inum, nall, 300,
+      init_ok=COULMF.init(ntypes, host_scale, cutsq, special_coul, inum, nall, max_nbors,
                           maxspecial, cell_size, gpu_split, screen, qqrd2e);
 
     COULMF.device->gpu_barrier();
diff --git a/lib/gpu/lal_coul_long.cpp b/lib/gpu/lal_coul_long.cpp
index 02097a2c61..36c1cd751f 100644
--- a/lib/gpu/lal_coul_long.cpp
+++ b/lib/gpu/lal_coul_long.cpp
@@ -116,20 +116,9 @@ double CoulLongT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void CoulLongT::loop(const bool _eflag, const bool _vflag) {
+int CoulLongT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -137,8 +126,8 @@ void CoulLongT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &scale, &sp_cl,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &scale, &sp_cl,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv,
                           &eflag, &vflag, &ainum, &nbor_pitch,
@@ -153,6 +142,7 @@ void CoulLongT::loop(const bool _eflag, const bool _vflag) {
                      &_qqrd2e, &_g_ewald, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class CoulLong<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_coul_long.cu b/lib/gpu/lal_coul_long.cu
index 7adcdbbabc..f8a33e90a2 100644
--- a/lib/gpu/lal_coul_long.cu
+++ b/lib/gpu/lal_coul_long.cu
@@ -29,100 +29,6 @@ _texture( q_tex,int2);
 #define q_tex q_
 #endif
 
-#if (ARCH < 300)
-
-#define store_answers_lq(f, e_coul, virial, ii, inum, tid,                  \
-                        t_per_atom, offset, eflag, vflag, ans, engv)        \
-  if (t_per_atom>1) {                                                       \
-    __local acctyp red_acc[6][BLOCK_PAIR];                                  \
-                                                                            \
-    red_acc[0][tid]=f.x;                                                    \
-    red_acc[1][tid]=f.y;                                                    \
-    red_acc[2][tid]=f.z;                                                    \
-    red_acc[3][tid]=e_coul;                                                 \
-                                                                            \
-    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-      if (offset < s) {                                                     \
-        for (int r=0; r<4; r++)                                             \
-          red_acc[r][tid] += red_acc[r][tid+s];                             \
-      }                                                                     \
-    }                                                                       \
-                                                                            \
-    f.x=red_acc[0][tid];                                                    \
-    f.y=red_acc[1][tid];                                                    \
-    f.z=red_acc[2][tid];                                                    \
-    e_coul=red_acc[3][tid];                                                 \
-                                                                            \
-    if (vflag>0) {                                                          \
-      for (int r=0; r<6; r++)                                               \
-        red_acc[r][tid]=virial[r];                                          \
-                                                                            \
-      for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
-        if (offset < s) {                                                   \
-          for (int r=0; r<6; r++)                                           \
-            red_acc[r][tid] += red_acc[r][tid+s];                           \
-        }                                                                   \
-      }                                                                     \
-                                                                            \
-      for (int r=0; r<6; r++)                                               \
-        virial[r]=red_acc[r][tid];                                          \
-    }                                                                       \
-  }                                                                         \
-                                                                            \
-  if (offset==0) {                                                          \
-    __global acctyp *ap1=engv+ii;                                           \
-    if (eflag>0) {                                                          \
-      *ap1=(acctyp)0;                                                       \
-      ap1+=inum;                                                            \
-      *ap1=e_coul*(acctyp)0.5;                                              \
-      ap1+=inum;                                                            \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (int i=0; i<6; i++) {                                             \
-        *ap1=virial[i]*(acctyp)0.5;                                         \
-        ap1+=inum;                                                          \
-      }                                                                     \
-    }                                                                       \
-    ans[ii]=f;                                                              \
-  }
-
-#else
-
-#define store_answers_lq(f, e_coul, virial, ii, inum, tid,                  \
-                         t_per_atom, offset, eflag, vflag, ans, engv)       \
-  if (t_per_atom>1) {                                                       \
-    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-        f.x += shfl_xor(f.x, s, t_per_atom);                                \
-        f.y += shfl_xor(f.y, s, t_per_atom);                                \
-        f.z += shfl_xor(f.z, s, t_per_atom);                                \
-        e_coul += shfl_xor(e_coul, s, t_per_atom);                          \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
-          for (int r=0; r<6; r++)                                           \
-            virial[r] += shfl_xor(virial[r], s, t_per_atom);                \
-      }                                                                     \
-    }                                                                       \
-  }                                                                         \
-  if (offset==0) {                                                          \
-    __global acctyp *ap1=engv+ii;                                           \
-    if (eflag>0) {                                                          \
-      *ap1=(acctyp)0;                                                       \
-      ap1+=inum;                                                            \
-      *ap1=e_coul*(acctyp)0.5;                                              \
-      ap1+=inum;                                                            \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (int i=0; i<6; i++) {                                             \
-        *ap1=virial[i]*(acctyp)0.5;                                         \
-        ap1+=inum;                                                          \
-      }                                                                     \
-    }                                                                       \
-    ans[ii]=f;                                                              \
-  }
-
-#endif
-
 __kernel void k_coul_long(const __global numtyp4 *restrict x_,
                           const __global numtyp *restrict scale,
                           const int lj_types,
@@ -140,22 +46,25 @@ __kernel void k_coul_long(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_cl[4];
+  int n_stride;
+  local_allocate_store_charge();
+
   sp_cl[0]=sp_cl_in[0];
   sp_cl[1]=sp_cl_in[1];
   sp_cl[2]=sp_cl_in[2];
   sp_cl[3]=sp_cl_in[3];
 
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp e_coul, virial[6];
+  if (EVFLAG) {
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -197,10 +106,10 @@ __kernel void k_coul_long(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           e_coul += prefactor*(_erfc-factor_coul);
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -211,9 +120,11 @@ __kernel void k_coul_long(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_lq(f,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                     vflag,ans,engv);
   } // if ii
+  acctyp energy;
+  if (EVFLAG) energy=(acctyp)0.0;
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
 __kernel void k_coul_long_fast(const __global numtyp4 *restrict x_,
@@ -233,24 +144,27 @@ __kernel void k_coul_long_fast(const __global numtyp4 *restrict x_,
 
   __local numtyp scale[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_cl[4];
+  int n_stride;
+  local_allocate_store_charge();
+
   if (tid<4)
     sp_cl[tid]=sp_cl_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES)
     scale[tid]=scale_in[tid];
 
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp e_coul, virial[6];
+  if (EVFLAG) {
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -292,10 +206,10 @@ __kernel void k_coul_long_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           e_coul += prefactor*(_erfc-factor_coul);
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -306,8 +220,10 @@ __kernel void k_coul_long_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_lq(f,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                     vflag,ans,engv);
   } // if ii
+  acctyp energy;
+  if (EVFLAG) energy=(acctyp)0.0;
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                   vflag,ans,engv);
 }
 
diff --git a/lib/gpu/lal_coul_long.h b/lib/gpu/lal_coul_long.h
index 0668e0fd02..a89b8e447c 100644
--- a/lib/gpu/lal_coul_long.h
+++ b/lib/gpu/lal_coul_long.h
@@ -74,7 +74,7 @@ class CoulLong : public BaseCharge<numtyp, acctyp> {
 
  protected:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_coul_long_cs.cu b/lib/gpu/lal_coul_long_cs.cu
index 85c9d84bdb..dfbc771adc 100644
--- a/lib/gpu/lal_coul_long_cs.cu
+++ b/lib/gpu/lal_coul_long_cs.cu
@@ -43,100 +43,6 @@ _texture( q_tex,int2);
 #define EPS_EWALD (acctyp)(1.0e-6)
 #define EPS_EWALD_SQR (acctyp)(1.0e-12)
 
-#if (ARCH < 300)
-
-#define store_answers_lq(f, e_coul, virial, ii, inum, tid,                  \
-                        t_per_atom, offset, eflag, vflag, ans, engv)        \
-  if (t_per_atom>1) {                                                       \
-    __local acctyp red_acc[6][BLOCK_PAIR];                                  \
-                                                                            \
-    red_acc[0][tid]=f.x;                                                    \
-    red_acc[1][tid]=f.y;                                                    \
-    red_acc[2][tid]=f.z;                                                    \
-    red_acc[3][tid]=e_coul;                                                 \
-                                                                            \
-    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-      if (offset < s) {                                                     \
-        for (int r=0; r<4; r++)                                             \
-          red_acc[r][tid] += red_acc[r][tid+s];                             \
-      }                                                                     \
-    }                                                                       \
-                                                                            \
-    f.x=red_acc[0][tid];                                                    \
-    f.y=red_acc[1][tid];                                                    \
-    f.z=red_acc[2][tid];                                                    \
-    e_coul=red_acc[3][tid];                                                 \
-                                                                            \
-    if (vflag>0) {                                                          \
-      for (int r=0; r<6; r++)                                               \
-        red_acc[r][tid]=virial[r];                                          \
-                                                                            \
-      for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
-        if (offset < s) {                                                   \
-          for (int r=0; r<6; r++)                                           \
-            red_acc[r][tid] += red_acc[r][tid+s];                           \
-        }                                                                   \
-      }                                                                     \
-                                                                            \
-      for (int r=0; r<6; r++)                                               \
-        virial[r]=red_acc[r][tid];                                          \
-    }                                                                       \
-  }                                                                         \
-                                                                            \
-  if (offset==0) {                                                          \
-    __global acctyp *ap1=engv+ii;                                           \
-    if (eflag>0) {                                                          \
-      *ap1=(acctyp)0;                                                       \
-      ap1+=inum;                                                            \
-      *ap1=e_coul*(acctyp)0.5;                                              \
-      ap1+=inum;                                                            \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (int i=0; i<6; i++) {                                             \
-        *ap1=virial[i]*(acctyp)0.5;                                         \
-        ap1+=inum;                                                          \
-      }                                                                     \
-    }                                                                       \
-    ans[ii]=f;                                                              \
-  }
-
-#else
-
-#define store_answers_lq(f, e_coul, virial, ii, inum, tid,                  \
-                         t_per_atom, offset, eflag, vflag, ans, engv)       \
-  if (t_per_atom>1) {                                                       \
-    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-        f.x += shfl_xor(f.x, s, t_per_atom);                                \
-        f.y += shfl_xor(f.y, s, t_per_atom);                                \
-        f.z += shfl_xor(f.z, s, t_per_atom);                                \
-        e_coul += shfl_xor(e_coul, s, t_per_atom);                          \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
-          for (int r=0; r<6; r++)                                           \
-            virial[r] += shfl_xor(virial[r], s, t_per_atom);                \
-      }                                                                     \
-    }                                                                       \
-  }                                                                         \
-  if (offset==0) {                                                          \
-    __global acctyp *ap1=engv+ii;                                           \
-    if (eflag>0) {                                                          \
-      *ap1=(acctyp)0;                                                       \
-      ap1+=inum;                                                            \
-      *ap1=e_coul*(acctyp)0.5;                                              \
-      ap1+=inum;                                                            \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (int i=0; i<6; i++) {                                             \
-        *ap1=virial[i]*(acctyp)0.5;                                         \
-        ap1+=inum;                                                          \
-      }                                                                     \
-    }                                                                       \
-    ans[ii]=f;                                                              \
-  }
-
-#endif
-
 __kernel void k_coul_long_cs(const __global numtyp4 *restrict x_,
                           const __global numtyp *restrict scale,
                           const int lj_types,
@@ -154,22 +60,25 @@ __kernel void k_coul_long_cs(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_cl[4];
+  int n_stride;
+  local_allocate_store_charge();
+
   sp_cl[0]=sp_cl_in[0];
   sp_cl[1]=sp_cl_in[1];
   sp_cl[2]=sp_cl_in[2];
   sp_cl[3]=sp_cl_in[3];
 
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp e_coul, virial[6];
+  if (EVFLAG) {
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -229,12 +138,12 @@ __kernel void k_coul_long_cs(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e = prefactor*_erfc;
           if (factor_coul<(numtyp)1.0) e -= ((numtyp)1.0-factor_coul)*prefactor;
           e_coul += e;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -245,9 +154,11 @@ __kernel void k_coul_long_cs(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_lq(f,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                     vflag,ans,engv);
   } // if ii
+  acctyp energy;
+  if (EVFLAG) energy=(acctyp)0.0;
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
 __kernel void k_coul_long_cs_fast(const __global numtyp4 *restrict x_,
@@ -267,24 +178,27 @@ __kernel void k_coul_long_cs_fast(const __global numtyp4 *restrict x_,
 
   __local numtyp scale[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_cl[4];
+  int n_stride;
+  local_allocate_store_charge();
+
   if (tid<4)
     sp_cl[tid]=sp_cl_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES)
     scale[tid]=scale_in[tid];
 
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp e_coul, virial[6];
+  if (EVFLAG) {
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -344,12 +258,12 @@ __kernel void k_coul_long_cs_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e = prefactor*_erfc;
           if (factor_coul<(numtyp)1.0) e -= ((numtyp)1.0-factor_coul)*prefactor;
           e_coul += e;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -360,8 +274,9 @@ __kernel void k_coul_long_cs_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_lq(f,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                     vflag,ans,engv);
   } // if ii
+  acctyp energy;
+  if (EVFLAG) energy=(acctyp)0.0;
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
-
diff --git a/lib/gpu/lal_coul_long_cs_ext.cpp b/lib/gpu/lal_coul_long_cs_ext.cpp
index ae57eb2038..df92619f2f 100644
--- a/lib/gpu/lal_coul_long_cs_ext.cpp
+++ b/lib/gpu/lal_coul_long_cs_ext.cpp
@@ -54,7 +54,7 @@ int clcs_gpu_init(const int ntypes, double **host_scale,
 
   int init_ok=0;
   if (world_me==0)
-    init_ok=CLCSMF.init(ntypes, host_scale, inum, nall, 300, maxspecial,
+    init_ok=CLCSMF.init(ntypes, host_scale, inum, nall, max_nbors, maxspecial,
                       cell_size, gpu_split, screen, host_cut_coulsq,
                       host_special_coul, qqrd2e, g_ewald);
 
@@ -72,7 +72,7 @@ int clcs_gpu_init(const int ntypes, double **host_scale,
       fflush(screen);
     }
     if (gpu_rank==i && world_me!=0)
-      init_ok=CLCSMF.init(ntypes, host_scale, inum, nall, 300, maxspecial,
+      init_ok=CLCSMF.init(ntypes, host_scale, inum, nall, max_nbors, maxspecial,
                         cell_size, gpu_split, screen, host_cut_coulsq,
                         host_special_coul, qqrd2e, g_ewald);
 
diff --git a/lib/gpu/lal_coul_long_ext.cpp b/lib/gpu/lal_coul_long_ext.cpp
index 653b4be4f3..1d9dcfdeca 100644
--- a/lib/gpu/lal_coul_long_ext.cpp
+++ b/lib/gpu/lal_coul_long_ext.cpp
@@ -54,7 +54,7 @@ int cl_gpu_init(const int ntypes, double **host_scale,
 
   int init_ok=0;
   if (world_me==0)
-    init_ok=CLMF.init(ntypes, host_scale, inum, nall, 300, maxspecial,
+    init_ok=CLMF.init(ntypes, host_scale, inum, nall, max_nbors, maxspecial,
                       cell_size, gpu_split, screen, host_cut_coulsq,
                       host_special_coul, qqrd2e, g_ewald);
 
@@ -72,7 +72,7 @@ int cl_gpu_init(const int ntypes, double **host_scale,
       fflush(screen);
     }
     if (gpu_rank==i && world_me!=0)
-      init_ok=CLMF.init(ntypes, host_scale, inum, nall, 300, maxspecial,
+      init_ok=CLMF.init(ntypes, host_scale, inum, nall, max_nbors, maxspecial,
                         cell_size, gpu_split, screen, host_cut_coulsq,
                         host_special_coul, qqrd2e, g_ewald);
 
diff --git a/lib/gpu/lal_device.cpp b/lib/gpu/lal_device.cpp
index 911cdda383..b42aa8e21d 100644
--- a/lib/gpu/lal_device.cpp
+++ b/lib/gpu/lal_device.cpp
@@ -18,12 +18,18 @@
 #include <map>
 #include <cmath>
 #include <cstdlib>
-#ifdef _OPENMP
+#if (LAL_USE_OMP == 1)
 #include <omp.h>
 #endif
 
 #if defined(USE_OPENCL)
 #include "device_cl.h"
+
+#ifdef LAL_OCL_EXTRA_ARGS
+#define LAL_DM_STRINGIFY(x) #x
+#define LAL_PRE_STRINGIFY(x) LAL_DM_STRINGIFY(x)
+#endif
+
 #elif defined(USE_CUDART)
 const char *device=0;
 #else
@@ -45,40 +51,44 @@ DeviceT::~Device() {
 }
 
 template <class numtyp, class acctyp>
-int DeviceT::init_device(MPI_Comm world, MPI_Comm replica, const int first_gpu,
-                         const int last_gpu, const int gpu_mode,
-                         const double p_split, const int nthreads,
-                         const int t_per_atom, const double cell_size,
-                         char *ocl_vendor, const int block_pair) {
-  _nthreads=nthreads;
-  #ifdef _OPENMP
-  omp_set_num_threads(nthreads);
-  #endif
+int DeviceT::init_device(MPI_Comm world, MPI_Comm replica, const int ngpu,
+                         const int first_gpu_id, const int gpu_mode,
+                         const double p_split, const int t_per_atom,
+                         const double user_cell_size, char *ocl_args,
+                         const int ocl_platform, char *device_type_flags,
+                         const int block_pair) {
   _threads_per_atom=t_per_atom;
   _threads_per_charge=t_per_atom;
+  _threads_per_three=t_per_atom;
 
   if (_device_init)
     return 0;
   _device_init=true;
   _comm_world=replica; //world;
   _comm_replica=replica;
-  _first_device=first_gpu;
-  _last_device=last_gpu;
+  int ndevices=ngpu;
+  _first_device=first_gpu_id;
   _gpu_mode=gpu_mode;
   _particle_split=p_split;
-  _cell_size=cell_size;
+  _user_cell_size=user_cell_size;
   _block_pair=block_pair;
-  // support selecting platform though "package device" keyword.
-  // "0:generic" will select platform 0 and tune for generic device
-  // "1:fermi" will select platform 1 and tune for Nvidia Fermi gpu
-  if (ocl_vendor) {
-    char *sep = nullptr;
-    if ((sep = strstr(ocl_vendor,":"))) {
-      *sep = '\0';
-      _platform_id = atoi(ocl_vendor);
-      ocl_vendor = sep+1;
-    }
-  }
+
+  // support selecting OpenCL platform id with "package platform" keyword
+  if (ocl_platform >= 0)
+    _platform_id = ocl_platform;
+
+  gpu=new UCL_Device();
+
+  // ---------------------- OpenCL Compiler Args -------------------------
+  std::string extra_args="";
+  if (ocl_args) extra_args+=":"+std::string(ocl_args);
+  #ifdef LAL_OCL_EXTRA_ARGS
+  extra_args+=":" LAL_PRE_STRINGIFY(LAL_OCL_EXTRA_ARGS);
+  #endif
+  for (int i=0; i<extra_args.length(); i++)
+    if (extra_args[i]==':') extra_args[i]=' ';
+
+  // --------------------------- MPI setup -------------------------------
 
   // Get the rank/size within the world
   MPI_Comm_rank(_comm_world,&_world_me);
@@ -124,10 +134,132 @@ int DeviceT::init_device(MPI_Comm world, MPI_Comm replica, const int first_gpu,
   int node_rank;
   MPI_Comm_rank(node_comm,&node_rank);
 
+  // ------------------- Device selection parameters----------------------
+
+  if (ndevices > procs_per_node)
+    ndevices = procs_per_node;
+
+  // --------------------- OCL Platform Selection  -----------------------
+
+  // Setup OpenCL platform and parameters based on platform
+  // and device type specifications
+  std::string ocl_vstring="";
+  if (device_type_flags != nullptr) ocl_vstring=device_type_flags;
+
+  // Setup the OpenCL platform
+  // If multiple platforms and no user platform specified,
+  // try to match platform from config matching any user specified
+  // device type. Give preference to platforms with GPUs.
+  // Priority under these conditions to platform with device with
+  // highest compute unit count.
+  int pres;
+  enum UCL_DEVICE_TYPE type=UCL_GPU;
+  #ifndef USE_OPENCL
+  pres=gpu->set_platform(0);
+  #else
+  if (_platform_id>=0)
+    pres=gpu->set_platform(_platform_id);
+  else {
+    std::string vendor="";
+    if (device_type_flags!=nullptr) {
+      if (ocl_vstring=="intelgpu")
+        vendor="intel";
+      else if (ocl_vstring=="intelcpu") {
+        vendor="intel";
+        type=UCL_CPU;
+      } else if (ocl_vstring=="nvidiagpu")
+        vendor="nvidia";
+      else if (ocl_vstring=="amdgpu")
+        vendor="amd";
+      else if (ocl_vstring=="applegpu")
+        vendor="apple";
+    }
+    pres=gpu->auto_set_platform(type,vendor,ndevices,_first_device);
+  }
+  #endif
+  if (pres != UCL_SUCCESS)
+    return -12;
+
+  // ------------------------ Device Selection ---------------------------
+  if (_first_device > -1 && _first_device >= gpu->num_devices())
+    return -2;
+  if (ndevices > gpu->num_devices())
+    return -2;
+  if (_first_device + ndevices > gpu->num_devices())
+    return -2;
+  if (gpu->num_devices()==0)
+    return -2;
+
+  // Fully specified deviceIDs
+  if (_first_device > -1 && ndevices > 0)
+    _last_device = _first_device + ndevices - 1;
+
+  // Find deviceID with most CUs (priority given to the accelerator type)
+  if (_first_device < 0) {
+    int best_device = 0;
+    int best_cus = gpu->cus(0);
+    bool type_match = (gpu->device_type(0) == type);
+    for (int i = 1; i < gpu->num_devices(); i++) {
+      if (type_match==true && gpu->device_type(i)!=type)
+        continue;
+      if (type_match == false && gpu->device_type(i) == type) {
+        type_match = true;
+        best_cus = gpu->cus(i);
+        best_device = i;
+      }
+      if (gpu->cus(i) > best_cus) {
+        best_cus = gpu->cus(i);
+        best_device = i;
+      }
+    }
+    _first_device = _last_device = best_device;
+    type = gpu->device_type(_first_device);
+
+    if (ndevices > 0) {
+      // Expand range to meet specified number of devices
+      while (_last_device - _first_device < ndevices - 1) {
+        if (_last_device + 1 == gpu->num_devices())
+          _first_device--;
+        else if (_first_device == 0)
+          _last_device++;
+        else {
+          if (gpu->device_type(_last_device+1)==type &&
+              gpu->device_type(_first_device-1)!=type)
+            _last_device++;
+          else if (gpu->device_type(_last_device+1)!=type &&
+                   gpu->device_type(_first_device-1)==type)
+            _first_device--;
+          else if (gpu->cus(_last_device+1) > gpu->cus(_first_device-1))
+            _last_device++;
+          else
+            _first_device--;
+        }
+      }
+    }
+  }
+
+  // If ngpus not specified, expand range to include matching devices
+  if (ndevices == 0) {
+    for (int i = _first_device; i < gpu->num_devices(); i++) {
+      if (gpu->device_type(i)==gpu->device_type(_first_device) &&
+          gpu->cus(i)==gpu->cus(_first_device))
+        _last_device = i;
+      else
+        break;
+    }
+    ndevices = _last_device - _first_device + 1;
+    if (ndevices > procs_per_node) {
+      ndevices = procs_per_node;
+      _last_device=_first_device + ndevices - 1;
+    }
+  }
+
+  // ------------------------ MPI Device ID Setup -----------------------
+
   // set the device ID
   _procs_per_gpu=static_cast<int>(ceil(static_cast<double>(procs_per_node)/
-                                       (last_gpu-first_gpu+1)));
-  int my_gpu=node_rank/_procs_per_gpu+first_gpu;
+                                       ndevices));
+  int my_gpu=node_rank/_procs_per_gpu+_first_device;
 
   // Time on the device only if 1 proc per gpu
   _time_device=true;
@@ -146,27 +278,51 @@ int DeviceT::init_device(MPI_Comm world, MPI_Comm replica, const int first_gpu,
   MPI_Comm_split(node_comm,my_gpu,0,&_comm_gpu);
   MPI_Comm_rank(_comm_gpu,&_gpu_rank);
 
-  gpu=new UCL_Device();
-  if (my_gpu>=gpu->num_devices())
-    return -2;
-
-  #ifndef CUDA_PROXY
+  #if !defined(CUDA_PROXY) && !defined(CUDA_MPS_SUPPORT)
   if (_procs_per_gpu>1 && gpu->sharing_supported(my_gpu)==false)
     return -7;
   #endif
 
-  if (gpu->set_platform_accelerator(_platform_id)!=UCL_SUCCESS)
-    return -12;
+  // --------------- Device Configuration and Setup  -------------------------
 
   if (gpu->set(my_gpu)!=UCL_SUCCESS)
     return -6;
 
-  gpu->push_command_queue();
-  gpu->set_command_queue(1);
+  #if !defined(USE_OPENCL) && !defined(USE_HIP)
+  if (gpu->arch()<7.0) {
+    gpu->push_command_queue();
+    gpu->set_command_queue(1);
+  }
+  #endif
 
   _long_range_precompute=0;
 
-  if (set_ocl_params(ocl_vendor)!=0)
+  // If OpenCL parameters not specified by user, try to auto detect
+  // best option from the platform config
+  #ifdef USE_OPENCL
+  if (device_type_flags==nullptr) {
+    std::string pname = gpu->platform_name();
+    for (int i=0; i<pname.length(); i++)
+      if (pname[i]<='z' && pname[i]>='a')
+        pname[i]=toupper(pname[i]);
+    if (pname.find("NVIDIA")!=std::string::npos)
+      ocl_vstring="nvidiagpu";
+    else if (pname.find("INTEL")!=std::string::npos) {
+      if (gpu->device_type()==UCL_GPU)
+        ocl_vstring="intelgpu";
+      else if (gpu->device_type()==UCL_CPU)
+        ocl_vstring="intelcpu";
+    } else if (pname.find("AMD")!=std::string::npos) {
+      if (gpu->device_type()==UCL_GPU)
+        ocl_vstring="amdgpu";
+    } else if (pname.find("APPLE")!=std::string::npos) {
+      if (gpu->device_type()==UCL_GPU)
+        ocl_vstring="applegpu";
+    }
+  }
+  #endif
+
+  if (set_ocl_params(ocl_vstring, extra_args)!=0)
     return -11;
 
   int flag=0;
@@ -175,71 +331,90 @@ int DeviceT::init_device(MPI_Comm world, MPI_Comm replica, const int first_gpu,
       flag=compile_kernels();
     gpu_barrier();
   }
+
+  // Setup auto bin size calculation for calls from atom::sort
+  // - This is repeated in neighbor init with additional info
+  if (_user_cell_size<0.0) {
+    #ifndef LAL_USE_OLD_NEIGHBOR
+    _neighbor_shared.setup_auto_cell_size(true,0,_simd_size);
+    #else
+    _neighbor_shared.setup_auto_cell_size(false,0,_simd_size);
+    #endif
+  } else
+    _neighbor_shared.setup_auto_cell_size(false,_user_cell_size,_simd_size);
+
   return flag;
 }
 
 template <class numtyp, class acctyp>
-int DeviceT::set_ocl_params(char *ocl_vendor) {
+int DeviceT::set_ocl_params(std::string s_config, std::string extra_args) {
   #ifdef USE_OPENCL
-  std::string s_vendor=OCL_DEFAULT_VENDOR;
-  if (ocl_vendor!=nullptr)
-    s_vendor=ocl_vendor;
-  if (s_vendor=="none")
-    s_vendor="generic";
 
-  if (s_vendor=="kepler") {
-    _ocl_vendor_name="NVIDIA Kepler";
-    #if defined (__APPLE__) || defined(MACOSX)
-    _ocl_vendor_string="-DKEPLER_OCL -DNO_OCL_PTX";
-    #else
-    _ocl_vendor_string="-DKEPLER_OCL";
-    #endif
-  } else if (s_vendor=="fermi") {
-    _ocl_vendor_name="NVIDIA Fermi";
-    _ocl_vendor_string="-DFERMI_OCL";
-  } else if (s_vendor=="cypress") {
-    _ocl_vendor_name="AMD Cypress";
-    _ocl_vendor_string="-DCYPRESS_OCL";
-  } else if (s_vendor=="phi") {
-    _ocl_vendor_name="Intel Phi";
-    _ocl_vendor_string="-DPHI_OCL";
-  } else if (s_vendor=="intel") {
-    _ocl_vendor_name="Intel CPU";
-    _ocl_vendor_string="-DINTEL_OCL";
-  } else if (s_vendor=="generic") {
-    _ocl_vendor_name="GENERIC";
-    _ocl_vendor_string="-DGENERIC_OCL";
-  } else {
-    _ocl_vendor_name="CUSTOM";
-    _ocl_vendor_string="-DUSE_OPENCL";
-    int token_count=0;
-    std::string params[13];
-    char *pch = strtok(ocl_vendor,",");
+  #include "lal_pre_ocl_config.h"
+
+  if (s_config=="" || s_config=="none")
+    s_config="generic";
+
+  int config_index=-1;
+  for (int i=0; i<nconfigs; i++)
+    if (s_config==std::string(ocl_config_names[i]))
+      config_index=i;
+
+  if (config_index != -1)
+    s_config=ocl_config_strings[config_index];
+
+  _ocl_config_name="CUSTOM";
+  int token_count=0;
+  std::string params[18];
+  char ocl_config[2048];
+  strcpy(ocl_config,s_config.c_str());
+  char *pch = strtok(ocl_config,",");
+  _ocl_config_name=pch;
+  pch = strtok(nullptr,",");
+  if (pch == nullptr) return -11;
+  while (pch != nullptr) {
+    if (token_count==18)
+      return -11;
+    params[token_count]=pch;
+    token_count++;
     pch = strtok(nullptr,",");
-    if (pch == nullptr) return -11;
-    while (pch != nullptr) {
-      if (token_count==13)
-        return -11;
-      params[token_count]=pch;
-      token_count++;
-      pch = strtok(nullptr,",");
-    }
-    _ocl_vendor_string+=" -DMEM_THREADS="+params[0]+
-                        " -DTHREADS_PER_ATOM="+params[1]+
-                        " -DTHREADS_PER_CHARGE="+params[2]+
-                        " -DBLOCK_PAIR="+params[3]+
-                        " -DMAX_SHARED_TYPES="+params[4]+
-                        " -DBLOCK_NBOR_BUILD="+params[5]+
-                        " -DBLOCK_BIO_PAIR="+params[6]+
-                        " -DBLOCK_ELLIPSE="+params[7]+
-                        " -DWARP_SIZE="+params[8]+
-                        " -DPPPM_BLOCK_1D="+params[9]+
-                        " -DBLOCK_CELL_2D="+params[10]+
-                        " -DBLOCK_CELL_ID="+params[11]+
-                        " -DMAX_BIO_SHARED_TYPES="+params[12];
   }
-  _ocl_compile_string="-cl-std=CL1.2 -cl-fast-relaxed-math -cl-mad-enable "+std::string(OCL_INT_TYPE)+" "+
-                      std::string(OCL_PRECISION_COMPILE)+" "+_ocl_vendor_string;
+
+  _ocl_compile_string="-cl-mad-enable ";
+  if (params[4]!="0") _ocl_compile_string+="-cl-fast-relaxed-math ";
+  _ocl_compile_string+=std::string(OCL_INT_TYPE)+" "+
+    std::string(OCL_PRECISION_COMPILE);
+  if (gpu->has_subgroup_support())
+    _ocl_compile_string+=" -DUSE_OPENCL_SUBGROUPS";
+  #ifdef LAL_USE_OLD_NEIGHBOR
+  _ocl_compile_string+=" -DLAL_USE_OLD_NEIGHBOR";
+  #endif
+
+  _ocl_compile_string += " -DCONFIG_ID="+params[0]+
+                         " -DSIMD_SIZE="+params[1]+
+                         " -DMEM_THREADS="+params[2];
+  if (gpu->has_shuffle_support()==false)
+    _ocl_compile_string+=" -DSHUFFLE_AVAIL=0";
+  else
+    _ocl_compile_string+=" -DSHUFFLE_AVAIL="+params[3];
+  _ocl_compile_string += " -DFAST_MATH="+params[4]+
+
+                         " -DTHREADS_PER_ATOM="+params[5]+
+                         " -DTHREADS_PER_CHARGE="+params[6]+
+                         " -DTHREADS_PER_THREE="+params[7]+
+
+                         " -DBLOCK_PAIR="+params[8]+
+                         " -DBLOCK_BIO_PAIR="+params[9]+
+                         " -DBLOCK_ELLIPSE="+params[10]+
+                         " -DPPPM_BLOCK_1D="+params[11]+
+                         " -DBLOCK_NBOR_BUILD="+params[12]+
+                         " -DBLOCK_CELL_2D="+params[13]+
+                         " -DBLOCK_CELL_ID="+params[14]+
+
+                         " -DMAX_SHARED_TYPES="+params[15]+
+                         " -DMAX_BIO_SHARED_TYPES="+params[16]+
+                         " -DPPPM_MAX_SPLINE="+params[17];
+  _ocl_compile_string += extra_args;
   #endif
   return 0;
 }
@@ -269,8 +444,10 @@ int DeviceT::init(Answer<numtyp,acctyp> &ans, const bool charge,
   else if (_gpu_mode==Device<numtyp,acctyp>::GPU_HYB_NEIGH)
     gpu_nbor=2;
   #if !defined(USE_CUDPP) && !defined(USE_HIP_DEVICE_SORT)
-  if (gpu_nbor==1)
-    gpu_nbor=2;
+  if (gpu_nbor==1) gpu_nbor=2;
+  #endif
+  #ifndef LAL_USE_OLD_NEIGHBOR
+  if (gpu_nbor==1) gpu_nbor=2;
   #endif
 
   if (_init_count==0) {
@@ -328,14 +505,15 @@ int DeviceT::init(Answer<numtyp,acctyp> &ans, const int nlocal,
 
 template <class numtyp, class acctyp>
 int DeviceT::init_nbor(Neighbor *nbor, const int nlocal,
-                  const int host_nlocal, const int nall,
-                  const int maxspecial, const int gpu_host,
-                  const int max_nbors, const double cell_size,
-                  const bool pre_cut, const int threads_per_atom) {
+                       const int host_nlocal, const int nall,
+                       const int maxspecial, const int gpu_host,
+                       const int max_nbors, const double cutoff,
+                       const bool pre_cut, const int threads_per_atom,
+                       const bool ilist_map) {
   int ef_nlocal=nlocal;
   if (_particle_split<1.0 && _particle_split>0.0)
     ef_nlocal=static_cast<int>(_particle_split*nlocal);
- 
+
   int gpu_nbor=0;
   if (_gpu_mode==Device<numtyp,acctyp>::GPU_NEIGH)
     gpu_nbor=1;
@@ -345,16 +523,27 @@ int DeviceT::init_nbor(Neighbor *nbor, const int nlocal,
   if (gpu_nbor==1)
     gpu_nbor=2;
   #endif
+  #ifndef LAL_USE_OLD_NEIGHBOR
+  if (gpu_nbor==1)
+    gpu_nbor=2;
+  #endif
 
   if (!nbor->init(&_neighbor_shared,ef_nlocal,host_nlocal,max_nbors,maxspecial,
                   *gpu,gpu_nbor,gpu_host,pre_cut,_block_cell_2d,
                   _block_cell_id, _block_nbor_build, threads_per_atom,
-                  _warp_size, _time_device, compile_string()))
+                  _simd_size, _time_device, compile_string(), ilist_map))
     return -3;
-  if (_cell_size<0.0)
-    nbor->cell_size(cell_size,cell_size);
-  else
-    nbor->cell_size(_cell_size,cell_size);
+
+  if (_user_cell_size<0.0) {
+    #ifndef LAL_USE_OLD_NEIGHBOR
+    _neighbor_shared.setup_auto_cell_size(true,cutoff,nbor->simd_size());
+    #else
+    _neighbor_shared.setup_auto_cell_size(false,cutoff,nbor->simd_size());
+    #endif
+  } else
+    _neighbor_shared.setup_auto_cell_size(false,_user_cell_size,
+                                          nbor->simd_size());
+  nbor->set_cutoff(cutoff);
 
   return 0;
 }
@@ -389,13 +578,21 @@ void DeviceT::init_message(FILE *screen, const char *name,
     fprintf(screen,"-------------------------------------\n");
     fprintf(screen,"- Using acceleration for %s:\n",name);
     fprintf(screen,"-  with %d proc(s) per device.\n",_procs_per_gpu);
-    #ifdef _OPENMP
-    fprintf(screen,"-  with %d thread(s) per proc.\n",_nthreads);
+    #if (LAL_USE_OMP == 1)
+    fprintf(screen,"-  with %d thread(s) per proc.\n", omp_get_max_threads());
     #endif
     #ifdef USE_OPENCL
-    fprintf(screen,"-  with OpenCL Parameters for: %s\n",
-            _ocl_vendor_name.c_str());
+    fprintf(screen,"-  with OpenCL Parameters for: %s (%d)\n",
+            _ocl_config_name.c_str(),_config_id);
     #endif
+    if (shuffle_avail())
+      fprintf(screen,"-  Horizontal vector operations: ENABLED\n");
+    else
+      fprintf(screen,"-  Horizontal vector operations: DISABLED\n");
+    if (gpu->shared_memory(first_gpu))
+      fprintf(screen,"-  Shared memory system: Yes\n");
+    else
+      fprintf(screen,"-  Shared memory system: No\n");
     fprintf(screen,"-------------------------------------");
     fprintf(screen,"-------------------------------------\n");
 
@@ -431,7 +628,8 @@ void DeviceT::estimate_gpu_overhead(const int kernel_calls,
                                     double &gpu_overhead,
                                     double &gpu_driver_overhead) {
   UCL_H_Vec<int> *host_data_in=nullptr, *host_data_out=nullptr;
-  UCL_D_Vec<int> *dev_data_in=nullptr, *dev_data_out=nullptr, *kernel_data=nullptr;
+  UCL_D_Vec<int> *dev_data_in=nullptr, *dev_data_out=nullptr,
+    *kernel_data=nullptr;
   UCL_Timer *timers_in=nullptr, *timers_out=nullptr, *timers_kernel=nullptr;
   UCL_Timer over_timer(*gpu);
 
@@ -472,7 +670,7 @@ void DeviceT::estimate_gpu_overhead(const int kernel_calls,
   gpu_overhead=0.0;
   gpu_driver_overhead=0.0;
 
-  for (int i=0; i<10; i++) {
+  for (int z=0; z<11; z++) {
     gpu->sync();
     gpu_barrier();
     over_timer.start();
@@ -486,9 +684,11 @@ void DeviceT::estimate_gpu_overhead(const int kernel_calls,
       timers_in[i].stop();
     }
 
+    const int numel=1;
     for (int i=0; i<kernel_calls; i++) {
       timers_kernel[i].start();
-      zero(kernel_data[i],1);
+      k_zero.set_size(1,_block_pair);
+      k_zero.run(&(kernel_data[i]),&numel);
       timers_kernel[i].stop();
     }
 
@@ -498,9 +698,12 @@ void DeviceT::estimate_gpu_overhead(const int kernel_calls,
       timers_out[i].stop();
     }
     over_timer.stop();
-
-    double time=over_timer.seconds();
+    #ifndef GERYON_OCL_FLUSH
+    if (_data_out_estimate)
+      dev_data_out[0].flush();
+    #endif
     driver_time=MPI_Wtime()-driver_time;
+    double time=over_timer.seconds();
 
     if (time_device()) {
       for (int i=0; i<_data_in_estimate; i++)
@@ -513,9 +716,12 @@ void DeviceT::estimate_gpu_overhead(const int kernel_calls,
 
     double mpi_time, mpi_driver_time;
     MPI_Allreduce(&time,&mpi_time,1,MPI_DOUBLE,MPI_MAX,gpu_comm());
-    MPI_Allreduce(&driver_time,&mpi_driver_time,1,MPI_DOUBLE,MPI_MAX,gpu_comm());
-    gpu_overhead+=mpi_time;
-    gpu_driver_overhead+=mpi_driver_time;
+    MPI_Allreduce(&driver_time,&mpi_driver_time,1,MPI_DOUBLE,MPI_MAX,
+                  gpu_comm());
+    if (z>0) {
+      gpu_overhead+=mpi_time;
+      gpu_driver_overhead+=mpi_driver_time;
+    }
   }
   gpu_overhead/=10.0;
   gpu_driver_overhead/=10.0;
@@ -567,19 +773,22 @@ void DeviceT::output_times(UCL_Timer &time_pair, Answer<numtyp,acctyp> &ans,
   double mpi_max_bytes;
   MPI_Reduce(&my_max_bytes,&mpi_max_bytes,1,MPI_DOUBLE,MPI_MAX,0,_comm_replica);
   double max_mb=mpi_max_bytes/(1024.0*1024.0);
-  double t_time=times[0]+times[1]+times[2]+times[3]+times[4];
+
+  #ifdef USE_OPENCL
+  // Workaround for timing issue on Intel OpenCL
+  if (times[3] > 80e6) times[3]=0.0;
+  #endif
 
   if (replica_me()==0)
-    if (screen && times[5]>0.0) {
+    if (screen && times[6]>0.0) {
       fprintf(screen,"\n\n-------------------------------------");
       fprintf(screen,"--------------------------------\n");
       fprintf(screen,"      Device Time Info (average): ");
       fprintf(screen,"\n-------------------------------------");
       fprintf(screen,"--------------------------------\n");
 
-      if (time_device() && t_time>0) {
+      if (time_device() && times[3]>0) {
         fprintf(screen,"Data Transfer:   %.4f s.\n",times[0]/_replica_size);
-        fprintf(screen,"Data Cast/Pack:  %.4f s.\n",times[4]/_replica_size);
         fprintf(screen,"Neighbor copy:   %.4f s.\n",times[1]/_replica_size);
         if (nbor.gpu_nbor()>0)
           fprintf(screen,"Neighbor build:  %.4f s.\n",times[2]/_replica_size);
@@ -587,13 +796,15 @@ void DeviceT::output_times(UCL_Timer &time_pair, Answer<numtyp,acctyp> &ans,
           fprintf(screen,"Neighbor unpack: %.4f s.\n",times[2]/_replica_size);
         fprintf(screen,"Force calc:      %.4f s.\n",times[3]/_replica_size);
       }
-      if (nbor.gpu_nbor()==2)
-        fprintf(screen,"Neighbor (CPU):  %.4f s.\n",times[8]/_replica_size);
       if (times[5]>0)
         fprintf(screen,"Device Overhead: %.4f s.\n",times[5]/_replica_size);
       fprintf(screen,"Average split:   %.4f.\n",avg_split);
-      fprintf(screen,"Threads / atom:  %d.\n",threads_per_atom);
+      fprintf(screen,"Lanes / atom:    %d.\n",threads_per_atom);
+      fprintf(screen,"Vector width:    %d.\n", simd_size());
       fprintf(screen,"Max Mem / Proc:  %.2f MB.\n",max_mb);
+      if (nbor.gpu_nbor()==2)
+        fprintf(screen,"CPU Neighbor:    %.4f s.\n",times[8]/_replica_size);
+      fprintf(screen,"CPU Cast/Pack:   %.4f s.\n",times[4]/_replica_size);
       fprintf(screen,"CPU Driver_Time: %.4f s.\n",times[6]/_replica_size);
       fprintf(screen,"CPU Idle_Time:   %.4f s.\n",times[7]/_replica_size);
 
@@ -612,24 +823,29 @@ void DeviceT::output_kspace_times(UCL_Timer &time_in,
                                   const double max_bytes,
                                   const double cpu_time,
                                   const double idle_time, FILE *screen) {
-  double single[8], times[8];
+  double single[9], times[9];
 
   single[0]=time_out.total_seconds();
   single[1]=time_in.total_seconds()+atom.transfer_time()+atom.cast_time();
   single[2]=time_map.total_seconds();
   single[3]=time_rho.total_seconds();
   single[4]=time_interp.total_seconds();
-  single[5]=ans.transfer_time()+ans.cast_time();
+  single[5]=ans.transfer_time();
   single[6]=cpu_time;
   single[7]=idle_time;
+  single[8]=ans.cast_time();
 
-  MPI_Reduce(single,times,8,MPI_DOUBLE,MPI_SUM,0,_comm_replica);
+  MPI_Reduce(single,times,9,MPI_DOUBLE,MPI_SUM,0,_comm_replica);
 
   double my_max_bytes=max_bytes+atom.max_gpu_bytes();
   double mpi_max_bytes;
   MPI_Reduce(&my_max_bytes,&mpi_max_bytes,1,MPI_DOUBLE,MPI_MAX,0,_comm_replica);
   double max_mb=mpi_max_bytes/(1024.0*1024.0);
-  double t_time=times[0]+times[1]+times[2]+times[3]+times[4]+times[5];
+  #ifdef USE_OPENCL
+  // Workaround for timing issue on Intel OpenCL
+  if (times[3] > 80e6) times[3]=0.0;
+  #endif
+
 
   if (replica_me()==0)
     if (screen && times[6]>0.0) {
@@ -639,7 +855,7 @@ void DeviceT::output_kspace_times(UCL_Timer &time_in,
       fprintf(screen,"\n-------------------------------------");
       fprintf(screen,"--------------------------------\n");
 
-      if (time_device() && t_time>0) {
+      if (time_device() && times[3]>0) {
         fprintf(screen,"Data Out:        %.4f s.\n",times[0]/_replica_size);
         fprintf(screen,"Data In:         %.4f s.\n",times[1]/_replica_size);
         fprintf(screen,"Kernel (map):    %.4f s.\n",times[2]/_replica_size);
@@ -649,12 +865,13 @@ void DeviceT::output_kspace_times(UCL_Timer &time_in,
                 (times[0]+times[2]+times[3])/_replica_size);
         fprintf(screen,"Total interp:    %.4f s.\n",
                 (times[1]+times[4])/_replica_size);
-        fprintf(screen,"Force copy/cast: %.4f s.\n",times[5]/_replica_size);
+        fprintf(screen,"Force copy:      %.4f s.\n",times[5]/_replica_size);
         fprintf(screen,"Total:           %.4f s.\n",
                 (times[0]+times[1]+times[2]+times[3]+times[4]+times[5])/
                 _replica_size);
       }
       fprintf(screen,"CPU Poisson:     %.4f s.\n",times[6]/_replica_size);
+      fprintf(screen,"CPU Data Cast:   %.4f s.\n",times[8]/_replica_size);
       fprintf(screen,"CPU Idle Time:   %.4f s.\n",times[7]/_replica_size);
       fprintf(screen,"Max Mem / Proc:  %.2f MB.\n",max_mb);
 
@@ -699,14 +916,15 @@ int DeviceT::compile_kernels() {
           return flag;
 
   dev_program=new UCL_Program(*gpu);
-  int success=dev_program->load_string(device,compile_string().c_str());
+  int success=dev_program->load_string(device,compile_string().c_str(),
+                                       nullptr,stderr);
   if (success!=UCL_SUCCESS)
     return -6;
   k_zero.set_function(*dev_program,"kernel_zero");
   k_info.set_function(*dev_program,"kernel_info");
   _compiled=true;
 
-  UCL_Vector<int,int> gpu_lib_data(15,*gpu,UCL_NOT_PINNED);
+  UCL_Vector<int,int> gpu_lib_data(19,*gpu,UCL_NOT_PINNED);
   k_info.set_size(1,1);
   k_info.run(&gpu_lib_data);
   gpu_lib_data.update_host(false);
@@ -717,39 +935,81 @@ int DeviceT::compile_kernels() {
     return -4;
   #endif
 
-  _num_mem_threads=gpu_lib_data[1];
-  _warp_size=gpu_lib_data[2];
-  if (_threads_per_atom<1)
-    _threads_per_atom=gpu_lib_data[3];
-  if (_threads_per_charge<1)
-    _threads_per_charge=gpu_lib_data[13];
-  _pppm_max_spline=gpu_lib_data[4];
-  _pppm_block=gpu_lib_data[5];
-  if (_block_pair == -1) _block_pair=gpu_lib_data[6];
-  _max_shared_types=gpu_lib_data[7];
-  _block_cell_2d=gpu_lib_data[8];
-  _block_cell_id=gpu_lib_data[9];
-  _block_nbor_build=gpu_lib_data[10];
-  _block_bio_pair=gpu_lib_data[11];
-  _max_bio_shared_types=gpu_lib_data[12];
-  _block_ellipse=gpu_lib_data[14];
+  _config_id=gpu_lib_data[1];
 
-  if (static_cast<size_t>(_block_pair)>gpu->group_size())
-    _block_pair=gpu->group_size();
-  if (static_cast<size_t>(_block_bio_pair)>gpu->group_size())
-    _block_bio_pair=gpu->group_size();
-  if (_threads_per_atom>_warp_size)
-    _threads_per_atom=_warp_size;
-  if (_warp_size%_threads_per_atom!=0)
+  if (sizeof(numtyp)==sizeof(float))
+    _simd_size=std::max(gpu_lib_data[2],gpu->preferred_fp32_width());
+  else
+    _simd_size=std::max(gpu_lib_data[2],gpu->preferred_fp64_width());
+
+  _num_mem_threads=gpu_lib_data[3];
+  _shuffle_avail=gpu_lib_data[4];
+  _fast_math=gpu_lib_data[5];
+
+  if (_threads_per_atom<1)
+    _threads_per_atom=gpu_lib_data[6];
+  if (_threads_per_charge<1)
+    _threads_per_charge=gpu_lib_data[7];
+  if (_threads_per_three<1)
+    _threads_per_three=gpu_lib_data[8];
+
+  if (_block_pair == -1) {
+    _block_pair=gpu_lib_data[9];
+    _block_bio_pair=gpu_lib_data[10];
+    _block_ellipse=gpu_lib_data[11];
+  } else {
+    _block_bio_pair=_block_pair;
+    _block_ellipse=_block_pair;
+  }
+  _pppm_block=gpu_lib_data[12];
+  _block_nbor_build=gpu_lib_data[13];
+  _block_cell_2d=gpu_lib_data[14];
+  _block_cell_id=gpu_lib_data[15];
+
+  _max_shared_types=gpu_lib_data[16];
+  _max_bio_shared_types=gpu_lib_data[17];
+  _pppm_max_spline=gpu_lib_data[18];
+
+  if (static_cast<size_t>(_block_pair)>gpu->group_size_dim(0) ||
+      static_cast<size_t>(_block_bio_pair)>gpu->group_size_dim(0) ||
+      static_cast<size_t>(_block_ellipse)>gpu->group_size_dim(0) ||
+      static_cast<size_t>(_pppm_block)>gpu->group_size_dim(0) ||
+      static_cast<size_t>(_block_nbor_build)>gpu->group_size_dim(0) ||
+      static_cast<size_t>(_block_cell_2d)>gpu->group_size_dim(0) ||
+      static_cast<size_t>(_block_cell_2d)>gpu->group_size_dim(1) ||
+      static_cast<size_t>(_block_cell_id)>gpu->group_size_dim(0) ||
+      static_cast<size_t>(_max_shared_types*_max_shared_types*
+                          sizeof(numtyp)*17 > gpu->slm_size()) ||
+      static_cast<size_t>(_max_bio_shared_types*2*sizeof(numtyp) >
+                          gpu->slm_size()))
+    return -13;
+
+  if (_block_pair % _simd_size != 0 || _block_bio_pair % _simd_size != 0 ||
+      _block_ellipse % _simd_size != 0 || _pppm_block % _simd_size != 0 ||
+      _block_nbor_build % _simd_size != 0 ||
+      _block_pair < _max_shared_types * _max_shared_types ||
+      _block_bio_pair * 2 < _max_bio_shared_types ||
+      _pppm_block < _pppm_max_spline * _pppm_max_spline)
+    return -11;
+
+  if (_threads_per_atom>_simd_size)
+    _threads_per_atom=_simd_size;
+  if (_simd_size%_threads_per_atom!=0)
     _threads_per_atom=1;
   if (_threads_per_atom & (_threads_per_atom - 1))
     _threads_per_atom=1;
-  if (_threads_per_charge>_warp_size)
-    _threads_per_charge=_warp_size;
-  if (_warp_size%_threads_per_charge!=0)
+  if (_threads_per_charge>_simd_size)
+    _threads_per_charge=_simd_size;
+  if (_simd_size%_threads_per_charge!=0)
     _threads_per_charge=1;
   if (_threads_per_charge & (_threads_per_charge - 1))
     _threads_per_charge=1;
+  if (_threads_per_three>_simd_size)
+    _threads_per_three=_simd_size;
+  if (_simd_size%_threads_per_three!=0)
+    _threads_per_three=1;
+  if (_threads_per_three & (_threads_per_three - 1))
+    _threads_per_three=1;
 
   return flag;
 }
@@ -765,14 +1025,16 @@ Device<PRECISION,ACC_PRECISION> global_device;
 }
 
 using namespace LAMMPS_AL;
-int lmp_init_device(MPI_Comm world, MPI_Comm replica, const int first_gpu,
-                    const int last_gpu, const int gpu_mode,
-                    const double particle_split, const int nthreads,
-                    const int t_per_atom, const double cell_size,
-                    char *opencl_vendor, const int block_pair) {
-  return global_device.init_device(world,replica,first_gpu,last_gpu,gpu_mode,
-                                   particle_split,nthreads,t_per_atom,
-                                   cell_size,opencl_vendor,block_pair);
+int lmp_init_device(MPI_Comm world, MPI_Comm replica, const int ngpu,
+                    const int first_gpu_id, const int gpu_mode,
+                    const double particle_split, const int t_per_atom,
+                    const double user_cell_size, char *opencl_config,
+                    const int ocl_platform, char *device_type_flags,
+                    const int block_pair) {
+  return global_device.init_device(world,replica,ngpu,first_gpu_id,gpu_mode,
+                                   particle_split,t_per_atom,user_cell_size,
+                                   opencl_config,ocl_platform,
+                                   device_type_flags,block_pair);
 }
 
 void lmp_clear_device() {
@@ -780,8 +1042,16 @@ void lmp_clear_device() {
 }
 
 double lmp_gpu_forces(double **f, double **tor, double *eatom,
-                      double **vatom, double *virial, double &ecoul) {
-  return global_device.fix_gpu(f,tor,eatom,vatom,virial,ecoul);
+                      double **vatom, double *virial, double &ecoul,
+                      int &error_flag) {
+  return global_device.fix_gpu(f,tor,eatom,vatom,virial,ecoul,error_flag);
+}
+
+double lmp_gpu_update_bin_size(const double subx, const double suby,
+                               const double subz, const int nlocal,
+                               const double cut) {
+  return global_device._neighbor_shared.update_cell_size(subx, suby,
+                                                         subz, nlocal, cut);
 }
 
 bool lmp_gpu_config(const std::string &category, const std::string &setting)
@@ -791,7 +1061,7 @@ bool lmp_gpu_config(const std::string &category, const std::string &setting)
     return setting == "opencl";
 #elif defined(USE_HIP)
     return setting == "hip";
-#elif defined(USE_CUDA)
+#elif defined(USE_CUDA) || defined(USE_CUDART)
     return setting == "cuda";
 #endif
     return false;
diff --git a/lib/gpu/lal_device.cu b/lib/gpu/lal_device.cu
index afc7a0b988..61341964b2 100644
--- a/lib/gpu/lal_device.cu
+++ b/lib/gpu/lal_device.cu
@@ -26,20 +26,30 @@ __kernel void kernel_zero(__global int *restrict mem,
 }
 
 __kernel void kernel_info(__global int *info) {
-  info[0]=ARCH;
-  info[1]=MEM_THREADS;
-  info[2]=WARP_SIZE;
-  info[3]=THREADS_PER_ATOM;
-  info[4]=PPPM_MAX_SPLINE;
-  info[5]=PPPM_BLOCK_1D;
-  info[6]=BLOCK_PAIR;
-  info[7]=MAX_SHARED_TYPES;
-  info[8]=BLOCK_CELL_2D;
-  info[9]=BLOCK_CELL_ID;
-  info[10]=BLOCK_NBOR_BUILD;
-  info[11]=BLOCK_BIO_PAIR;
-  info[12]=MAX_BIO_SHARED_TYPES;
-  info[13]=THREADS_PER_CHARGE;
-  info[14]=BLOCK_ELLIPSE;
-}
+  #ifdef __CUDA_ARCH__
+  info[0]=__CUDA_ARCH__;
+  #else
+  info[0]=0;
+  #endif
+  info[1]=CONFIG_ID;
+  info[2]=SIMD_SIZE;
+  info[3]=MEM_THREADS;
+  info[4]=SHUFFLE_AVAIL;
+  info[5]=FAST_MATH;
 
+  info[6]=THREADS_PER_ATOM;
+  info[7]=THREADS_PER_CHARGE;
+  info[8]=THREADS_PER_THREE;
+
+  info[9]=BLOCK_PAIR;
+  info[10]=BLOCK_BIO_PAIR;
+  info[11]=BLOCK_ELLIPSE;
+  info[12]=PPPM_BLOCK_1D;
+  info[13]=BLOCK_NBOR_BUILD;
+  info[14]=BLOCK_CELL_2D;
+  info[15]=BLOCK_CELL_ID;
+
+  info[16]=MAX_SHARED_TYPES;
+  info[17]=MAX_BIO_SHARED_TYPES;
+  info[18]=PPPM_MAX_SPLINE;
+}
diff --git a/lib/gpu/lal_device.h b/lib/gpu/lal_device.h
index 21bd039c42..1db6ae3127 100644
--- a/lib/gpu/lal_device.h
+++ b/lib/gpu/lal_device.h
@@ -39,22 +39,23 @@ class Device {
 
   /// Initialize the device for use by this process
   /** Sets up a per-device MPI communicator for load balancing and initializes
-    * the device (>=first_gpu and <=last_gpu) that this proc will be using
+    * the device (ngpu starting at first_gpu_id) that this proc will be using
     * Returns:
     * -  0 if successful
     * - -2 if GPU not found
     * - -4 if GPU library not compiled for GPU
     * - -6 if GPU could not be initialized for use
     * - -7 if accelerator sharing is not currently allowed on system
-    * - -11 if vendor_string has the wrong number of parameters **/
-  int init_device(MPI_Comm world, MPI_Comm replica, const int first_gpu,
-                  const int last_gpu, const int gpu_mode,
-                  const double particle_split, const int nthreads,
-                  const int t_per_atom, const double cell_size,
-                  char *vendor_string, const int block_pair);
+    * - -11 if config_string has the wrong number of parameters **/
+  int init_device(MPI_Comm world, MPI_Comm replica, const int ngpu,
+                  const int first_gpu_id, const int gpu_mode,
+                  const double particle_split, const int t_per_atom,
+                  const double user_cell_size, char *config_string,
+                  const int ocl_platform, char *device_type_flags,
+                  const int block_pair);
 
   /// Initialize the device for Atom storage
-  /** \param charge True if charges need to be stored 
+  /** \param charge True if charges need to be stored
     * \param rot True if quaternions need to be stored
     * \param nlocal Total number of local particles to allocate memory for
     * \param nall Total number of local+ghost particles
@@ -94,10 +95,11 @@ class Device {
     *                 1 if gpu_nbor is true, and host needs a half nbor list,
     *                 2 if gpu_nbor is true, and host needs a full nbor list
     * \param max_nbors Initial number of rows in the neighbor matrix
-    * \param cell_size cutoff+skin
+    * \param cutoff cutoff+skin
     * \param pre_cut True if cutoff test will be performed in separate kernel
     *                than the force kernel
     * \param threads_per_atom value to be used by the neighbor list only
+    * \param ilist_map true if ilist mapping data structures used (3-body)
     *
     * Returns:
     * -  0 if successful
@@ -108,8 +110,9 @@ class Device {
   int init_nbor(Neighbor *nbor, const int nlocal,
                 const int host_nlocal, const int nall,
                 const int maxspecial, const int gpu_host,
-                const int max_nbors, const double cell_size,
-                const bool pre_cut, const int threads_per_atom);
+                const int max_nbors, const double cutoff,
+                const bool pre_cut, const int threads_per_atom,
+                const bool ilist_map = false);
 
   /// Output a message for pair_style acceleration with device stats
   void init_message(FILE *screen, const char *name,
@@ -161,13 +164,16 @@ class Device {
 
   /// Add "answers" (force,energies,etc.) into LAMMPS structures
   inline double fix_gpu(double **f, double **tor, double *eatom,
-                        double **vatom, double *virial, double &ecoul) {
+                        double **vatom, double *virial, double &ecoul,
+                        int &error_flag) {
+    error_flag=0;
     atom.data_unavail();
     if (ans_queue.empty()==false) {
       stop_host_timer();
       double evdw=0.0;
       while (ans_queue.empty()==false) {
-        evdw+=ans_queue.front()->get_answers(f,tor,eatom,vatom,virial,ecoul);
+        evdw+=ans_queue.front()->get_answers(f,tor,eatom,vatom,virial,ecoul,
+                                             error_flag);
         ans_queue.pop();
       }
       return evdw;
@@ -195,8 +201,6 @@ class Device {
 
   /// Return the number of procs sharing a device (size of device communicator)
   inline int procs_per_gpu() const { return _procs_per_gpu; }
-  /// Return the number of threads per proc
-  inline int num_threads() const { return _nthreads; }
   /// My rank within all processes
   inline int world_me() const { return _world_me; }
   /// Total number of processes
@@ -228,45 +232,49 @@ class Device {
   /// True if device is being timed
   inline bool time_device() const { return _time_device; }
 
+  /// Accelerator device configuration id
+  inline int config_id() const { return _config_id; }
+  /// Number of threads executing concurrently on same multiproc
+  inline int simd_size() const { return _simd_size; }
   /// Return the number of threads accessing memory simulatenously
   inline int num_mem_threads() const { return _num_mem_threads; }
+  /// 1 if horizontal vector operations enabled, 0 otherwise
+  inline int shuffle_avail() const { return _shuffle_avail; }
+  /// For OpenCL, 0 if fast-math options disabled, 1 enabled
+  inline int fast_math() const { return _fast_math; }
+
   /// Return the number of threads per atom for pair styles
   inline int threads_per_atom() const { return _threads_per_atom; }
   /// Return the number of threads per atom for pair styles using charge
   inline int threads_per_charge() const { return _threads_per_charge; }
+  /// Return the number of threads per atom for 3-body pair styles
+  inline int threads_per_three() const { return _threads_per_three; }
+
   /// Return the min of the pair block size or the device max block size
   inline int pair_block_size() const { return _block_pair; }
-  /// Return the maximum number of atom types that can be used with shared mem
-  inline int max_shared_types() const { return _max_shared_types; }
-  /// Return the maximum order for PPPM splines
-  inline int pppm_max_spline() const { return _pppm_max_spline; }
-  /// Return the block size for PPPM kernels
-  inline int pppm_block() const { return _pppm_block; }
-  /// Return the block size for neighbor binning
-  inline int block_cell_2d() const { return _block_cell_2d; }
-  /// Return the block size for atom mapping for neighbor builds
-  inline int block_cell_id() const { return _block_cell_id; }
-  /// Return the block size for neighbor build kernel
-  inline int block_nbor_build() const { return _block_nbor_build; }
   /// Return the block size for "bio" pair styles
   inline int block_bio_pair() const { return _block_bio_pair; }
   /// Return the block size for "ellipse" pair styles
   inline int block_ellipse() const { return _block_ellipse; }
+  /// Return the block size for PPPM kernels
+  inline int pppm_block() const { return _pppm_block; }
+  /// Return the block size for neighbor build kernel
+  inline int block_nbor_build() const { return _block_nbor_build; }
+  /// Return the block size for neighbor binning
+  inline int block_cell_2d() const { return _block_cell_2d; }
+  /// Return the block size for atom mapping for neighbor builds
+  inline int block_cell_id() const { return _block_cell_id; }
+
+  /// Return the maximum number of atom types that can be used with shared mem
+  inline int max_shared_types() const { return _max_shared_types; }
   /// Return the maximum number of atom types for shared mem with "bio" styles
   inline int max_bio_shared_types() const { return _max_bio_shared_types; }
+  /// Return the maximum order for PPPM splines
+  inline int pppm_max_spline() const { return _pppm_max_spline; }
+
   /// Architecture gpu code compiled for (returns 0 for OpenCL)
   inline double ptx_arch() const { return _ptx_arch; }
-  /// Number of threads executing concurrently on same multiproc
-  inline int warp_size() const { return _warp_size; }
-
-  // -------------------- SHARED DEVICE ROUTINES --------------------
-  // Perform asynchronous zero of integer array
-  void zero(UCL_D_Vec<int> &mem, const int numel) {
-    int num_blocks=static_cast<int>(ceil(static_cast<double>(numel)/
-                                    _block_pair));
-    k_zero.set_size(num_blocks,_block_pair);
-    k_zero.run(&mem,&numel);
-  }
+  inline void set_simd_size(int simd_sz) { _simd_size = simd_sz; }
 
   // -------------------------- DEVICE DATA -------------------------
 
@@ -304,35 +312,7 @@ class Device {
   }
 
   inline std::string compile_string() { return _ocl_compile_string; }
-
- private:
-  std::queue<Answer<numtyp,acctyp> *> ans_queue;
-  int _init_count;
-  bool _device_init, _host_timer_started, _time_device;
-  MPI_Comm _comm_world, _comm_replica, _comm_gpu;
-  int _procs_per_gpu, _gpu_rank, _world_me, _world_size, _replica_me,
-      _replica_size;
-  int _gpu_mode, _first_device, _last_device, _platform_id, _nthreads;
-  double _particle_split;
-  double _cpu_full;
-  double _ptx_arch;
-  double _cell_size; // -1 if the cutoff is used
-
-  int _num_mem_threads, _warp_size, _threads_per_atom, _threads_per_charge;
-  int _pppm_max_spline, _pppm_block;
-  int _block_pair, _block_ellipse, _max_shared_types;
-  int _block_cell_2d, _block_cell_id, _block_nbor_build;
-  int _block_bio_pair, _max_bio_shared_types;
-
-  UCL_Program *dev_program;
-  UCL_Kernel k_zero, k_info;
-  bool _compiled;
-  int compile_kernels();
-
-  int _data_in_estimate, _data_out_estimate;
-
-  std::string _ocl_vendor_name, _ocl_vendor_string, _ocl_compile_string;
-  int set_ocl_params(char *);
+  inline std::string ocl_config_name() { return _ocl_config_name; }
 
   template <class t>
   inline std::string toa(const t& in) {
@@ -342,6 +322,34 @@ class Device {
     return o.str();
   }
 
+ private:
+  std::queue<Answer<numtyp,acctyp> *> ans_queue;
+  int _init_count;
+  bool _device_init, _host_timer_started, _time_device;
+  MPI_Comm _comm_world, _comm_replica, _comm_gpu;
+  int _procs_per_gpu, _gpu_rank, _world_me, _world_size, _replica_me,
+      _replica_size;
+  int _gpu_mode, _first_device, _last_device, _platform_id;
+  double _particle_split;
+  double _cpu_full;
+  double _ptx_arch;
+  double _user_cell_size; // -1 if the cutoff is used
+
+  int _config_id, _simd_size, _num_mem_threads, _shuffle_avail, _fast_math;
+  int _threads_per_atom, _threads_per_charge, _threads_per_three;
+  int _block_pair, _block_bio_pair, _block_ellipse;
+  int _pppm_block, _block_nbor_build, _block_cell_2d, _block_cell_id;
+  int _max_shared_types, _max_bio_shared_types, _pppm_max_spline;
+
+  UCL_Program *dev_program;
+  UCL_Kernel k_zero, k_info;
+  bool _compiled;
+  int compile_kernels();
+
+  int _data_in_estimate, _data_out_estimate;
+
+  std::string _ocl_config_name, _ocl_config_string, _ocl_compile_string;
+  int set_ocl_params(std::string, std::string);
 };
 
 }
diff --git a/lib/gpu/lal_dipole_lj.cpp b/lib/gpu/lal_dipole_lj.cpp
index b0929e2ffb..ffdeb41ca8 100644
--- a/lib/gpu/lal_dipole_lj.cpp
+++ b/lib/gpu/lal_dipole_lj.cpp
@@ -125,20 +125,9 @@ double DipoleLJT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void DipoleLJT::loop(const bool _eflag, const bool _vflag) {
+int DipoleLJT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -146,8 +135,8 @@ void DipoleLJT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &lj1, &lj3, &sp_lj,
                           &this->nbor->dev_nbor,
                           &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag, &vflag,
@@ -165,6 +154,7 @@ void DipoleLJT::loop(const bool _eflag, const bool _vflag) {
                      &_qqrd2e, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class DipoleLJ<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_dipole_lj.cu b/lib/gpu/lal_dipole_lj.cu
index a3ed0d8d40..cbe68ff692 100644
--- a/lib/gpu/lal_dipole_lj.cu
+++ b/lib/gpu/lal_dipole_lj.cu
@@ -31,106 +31,178 @@ _texture_2d( mu_tex,int4);
 #define mu_tex mu_
 #endif
 
-#if (ARCH < 300)
+#if (SHUFFLE_AVAIL == 0)
 
-#define store_answers_tq(f, tor, energy, ecoul, virial, ii, inum, tid,      \
-                        t_per_atom, offset, eflag, vflag, ans, engv)        \
+#define store_answers_tq(f, tor, energy, e_coul, virial, ii, inum, tid,     \
+                         t_per_atom, offset, eflag, vflag, ans, engv)       \
   if (t_per_atom>1) {                                                       \
-    __local acctyp red_acc[8][BLOCK_PAIR];                                  \
-    red_acc[0][tid]=f.x;                                                    \
-    red_acc[1][tid]=f.y;                                                    \
-    red_acc[2][tid]=f.z;                                                    \
-    red_acc[3][tid]=tor.x;                                                  \
-    red_acc[4][tid]=tor.y;                                                  \
-    red_acc[5][tid]=tor.z;                                                  \
-    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-      if (offset < s) {                                                     \
-        for (int r=0; r<6; r++)                                             \
-          red_acc[r][tid] += red_acc[r][tid+s];                             \
+    simd_reduce_add6(t_per_atom, red_acc, offset, tid, f.x, f.y, f.z,       \
+                     tor.x, tor.y, tor.z);                                  \
+    if (EVFLAG && (vflag==2 || eflag==2)) {                                 \
+      if (eflag) {                                                          \
+        simdsync();                                                         \
+        simd_reduce_add2(t_per_atom, red_acc, offset, tid, energy, e_coul); \
       }                                                                     \
-    }                                                                       \
-    f.x=red_acc[0][tid];                                                    \
-    f.y=red_acc[1][tid];                                                    \
-    f.z=red_acc[2][tid];                                                    \
-    tor.x=red_acc[3][tid];                                                  \
-    tor.y=red_acc[4][tid];                                                  \
-    tor.z=red_acc[5][tid];                                                  \
-    if (eflag>0 || vflag>0) {                                               \
-      for (int r=0; r<6; r++)                                               \
-        red_acc[r][tid]=virial[r];                                          \
-      red_acc[6][tid]=energy;                                               \
-      red_acc[7][tid]=ecoul;                                                \
-      for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
-        if (offset < s) {                                                   \
-          for (int r=0; r<8; r++)                                           \
-            red_acc[r][tid] += red_acc[r][tid+s];                           \
-        }                                                                   \
+      if (vflag) {                                                          \
+        simdsync();                                                         \
+        simd_reduce_arr(6, t_per_atom, red_acc, offset, tid, virial);       \
       }                                                                     \
-      for (int r=0; r<6; r++)                                               \
-        virial[r]=red_acc[r][tid];                                          \
-      energy=red_acc[6][tid];                                               \
-      ecoul=red_acc[7][tid];                                                \
     }                                                                       \
   }                                                                         \
-  if (offset==0) {                                                          \
-    int ei=ii;                                                              \
-    if (eflag>0) {                                                          \
-      engv[ei]=energy*(acctyp)0.5;                                             \
-      ei+=inum;                                                           \
-      engv[ei]=e_coul*(acctyp)0.5;                                             \
-      ei+=inum;                                                           \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (int i=0; i<6; i++) {                                             \
-        engv[ei]=virial[i]*(acctyp)0.5;                                        \
-        ei+=inum;                                                         \
-      }                                                                     \
-    }                                                                       \
+  if (offset==0 && ii<inum) {                                               \
     ans[ii]=f;                                                              \
     ans[ii+inum]=tor;                                                       \
+  }                                                                         \
+  if (EVFLAG && (eflag || vflag)) {                                         \
+    int ei=BLOCK_ID_X;                                                      \
+    if (eflag!=2 && vflag!=2) {                                             \
+      const int ev_stride=NUM_BLOCKS_X;                                     \
+      if (eflag) {                                                          \
+        simdsync();                                                         \
+        block_reduce_add2(simd_size(), red_acc, tid, energy, e_coul);       \
+        if (vflag) __syncthreads();                                         \
+        if (tid==0) {                                                       \
+          engv[ei]=energy*(acctyp)0.5;                                      \
+          ei+=ev_stride;                                                    \
+          engv[ei]=e_coul*(acctyp)0.5;                                      \
+          ei+=ev_stride;                                                    \
+        }                                                                   \
+      }                                                                     \
+      if (vflag) {                                                          \
+        simdsync();                                                         \
+        block_reduce_arr(6, simd_size(), red_acc, tid, virial);             \
+        if (tid==0) {                                                       \
+          for (int r=0; r<6; r++) {                                         \
+            engv[ei]=virial[r]*(acctyp)0.5;                                 \
+            ei+=ev_stride;                                                  \
+          }                                                                 \
+        }                                                                   \
+      }                                                                     \
+    } else if (offset==0 && ii<inum) {                                      \
+      int ei=ii;                                                            \
+      if (EVFLAG && eflag) {                                                \
+        engv[ei]=energy*(acctyp)0.5;                                        \
+        ei+=inum;                                                           \
+        engv[ei]=e_coul*(acctyp)0.5;                                        \
+        ei+=inum;                                                           \
+      }                                                                     \
+      if (EVFLAG && vflag) {                                                \
+        for (int i=0; i<6; i++) {                                           \
+          engv[ei]=virial[i]*(acctyp)0.5;                                   \
+          ei+=inum;                                                         \
+        }                                                                   \
+      }                                                                     \
+    }                                                                       \
+  }
+
+#else
+
+#if (EVFLAG == 1)
+
+#define store_answers_tq(f, tor, energy, e_coul, virial, ii, inum, tid,     \
+                         t_per_atom, offset, eflag, vflag, ans, engv)       \
+  if (t_per_atom>1) {                                                       \
+    simd_reduce_add6(t_per_atom, f.x, f.y, f.z, tor.x, tor.y, tor.z);       \
+    if (vflag==2 || eflag==2) {                                             \
+      if (eflag)                                                            \
+        simd_reduce_add2(t_per_atom,energy,e_coul);                         \
+      if (vflag)                                                            \
+        simd_reduce_arr(6, t_per_atom,virial);                              \
+    }                                                                       \
+  }                                                                         \
+  if (offset==0 && ii<inum) {                                               \
+    ans[ii]=f;                                                              \
+    ans[ii+inum]=tor;                                                       \
+  }                                                                         \
+  if (eflag || vflag) {                                                     \
+    if (eflag!=2 && vflag!=2) {                                             \
+      const int vwidth = simd_size();                                       \
+      const int voffset = tid & (simd_size() - 1);                          \
+      const int bnum = tid/simd_size();                                     \
+      int active_subgs = BLOCK_SIZE_X/simd_size();                          \
+      for ( ; active_subgs > 1; active_subgs /= vwidth) {                   \
+        if (active_subgs < BLOCK_SIZE_X/simd_size()) __syncthreads();       \
+        if (bnum < active_subgs) {                                          \
+          if (eflag) {                                                      \
+            simd_reduce_add2(vwidth, energy, e_coul);                       \
+            if (voffset==0) {                                               \
+              red_acc[6][bnum] = energy;                                    \
+              red_acc[7][bnum] = e_coul;                                    \
+            }                                                               \
+          }                                                                 \
+          if (vflag) {                                                      \
+            simd_reduce_arr(6, vwidth, virial);                             \
+            if (voffset==0)                                                 \
+              for (int r=0; r<6; r++) red_acc[r][bnum]=virial[r];           \
+          }                                                                 \
+        }                                                                   \
+                                                                            \
+        __syncthreads();                                                    \
+        if (tid < active_subgs) {                                           \
+          if (eflag) {                                                      \
+            energy = red_acc[6][tid];                                       \
+            e_coul = red_acc[7][tid];                                       \
+          }                                                                 \
+          if (vflag)                                                        \
+            for (int r = 0; r < 6; r++) virial[r] = red_acc[r][tid];        \
+        } else {                                                            \
+          if (eflag) energy = e_coul = (acctyp)0;                           \
+          if (vflag) for (int r = 0; r < 6; r++) virial[r] = (acctyp)0;     \
+        }                                                                   \
+      }                                                                     \
+                                                                            \
+      if (bnum == 0) {                                                      \
+        int ei=BLOCK_ID_X;                                                  \
+        const int ev_stride=NUM_BLOCKS_X;                                   \
+        if (eflag) {                                                        \
+          simd_reduce_add2(vwidth, energy, e_coul);                         \
+          if (tid==0) {                                                     \
+            engv[ei]=energy*(acctyp)0.5;                                    \
+            ei+=ev_stride;                                                  \
+            engv[ei]=e_coul*(acctyp)0.5;                                    \
+            ei+=ev_stride;                                                  \
+          }                                                                 \
+        }                                                                   \
+        if (vflag) {                                                        \
+          simd_reduce_arr(6, vwidth, virial);                               \
+          if (tid==0) {                                                     \
+            for (int r=0; r<6; r++) {                                       \
+              engv[ei]=virial[r]*(acctyp)0.5;                               \
+              ei+=ev_stride;                                                \
+            }                                                               \
+          }                                                                 \
+        }                                                                   \
+      }                                                                     \
+    } else if (offset==0 && ii<inum) {                                      \
+      int ei=ii;                                                            \
+      if (eflag) {                                                          \
+        engv[ei]=energy*(acctyp)0.5;                                        \
+        ei+=inum;                                                           \
+        engv[ei]=e_coul*(acctyp)0.5;                                        \
+        ei+=inum;                                                           \
+      }                                                                     \
+      if (vflag) {                                                          \
+        for (int i=0; i<6; i++) {                                           \
+          engv[ei]=virial[i]*(acctyp)0.5;                                   \
+          ei+=inum;                                                         \
+        }                                                                   \
+      }                                                                     \
+    }                                                                       \
   }
 
 #else
 
 #define store_answers_tq(f, tor, energy, e_coul, virial, ii, inum, tid,     \
                         t_per_atom, offset, eflag, vflag, ans, engv)        \
-  if (t_per_atom>1) {                                                       \
-    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-        f.x += shfl_xor(f.x, s, t_per_atom);                                \
-        f.y += shfl_xor(f.y, s, t_per_atom);                                \
-        f.z += shfl_xor(f.z, s, t_per_atom);                                \
-        tor.x += shfl_xor(tor.x, s, t_per_atom);                            \
-        tor.y += shfl_xor(tor.y, s, t_per_atom);                            \
-        tor.z += shfl_xor(tor.z, s, t_per_atom);                            \
-        energy += shfl_xor(energy, s, t_per_atom);                          \
-        e_coul += shfl_xor(e_coul, s, t_per_atom);                          \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
-          for (int r=0; r<6; r++)                                           \
-            virial[r] += shfl_xor(virial[r], s, t_per_atom);                \
-      }                                                                     \
-    }                                                                       \
-  }                                                                         \
-  if (offset==0) {                                                          \
-    int ei=ii;                                                              \
-    if (eflag>0) {                                                          \
-      engv[ei]=energy*(acctyp)0.5;                                             \
-      ei+=inum;                                                           \
-      engv[ei]=e_coul*(acctyp)0.5;                                             \
-      ei+=inum;                                                           \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (int i=0; i<6; i++) {                                             \
-        engv[ei]=virial[i]*(acctyp)0.5;                                        \
-        ei+=inum;                                                         \
-      }                                                                     \
-    }                                                                       \
+  if (t_per_atom>1)                                                         \
+    simd_reduce_add6(t_per_atom, f.x, f.y, f.z, tor.x, tor.y, tor.z);       \
+  if (offset==0 && ii<inum) {                                               \
     ans[ii]=f;                                                              \
     ans[ii+inum]=tor;                                                       \
   }
 
 #endif
+#endif
 
 __kernel void k_dipole_lj(const __global numtyp4 *restrict x_,
                           const __global numtyp4 *restrict lj1,
@@ -151,6 +223,9 @@ __kernel void k_dipole_lj(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
@@ -160,22 +235,19 @@ __kernel void k_dipole_lj(const __global numtyp4 *restrict x_,
   sp_lj[6]=sp_lj_in[6];
   sp_lj[7]=sp_lj_in[7];
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
-  acctyp4 f;
+  acctyp4 f, tor;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp4 tor;
-  tor.x=(acctyp)0;
-  tor.y=(acctyp)0;
-  tor.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  tor.x=(acctyp)0; tor.y=(acctyp)0; tor.z=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -305,7 +377,7 @@ __kernel void k_dipole_lj(const __global numtyp4 *restrict x_,
         tor.y+=fq*ticoul.y;
         tor.z+=fq*ticoul.z;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           acctyp e = (acctyp)0.0;
           if (rsq < lj1[mtype].w) {
             e = qtmp*qj*rinv;
@@ -324,7 +396,7 @@ __kernel void k_dipole_lj(const __global numtyp4 *restrict x_,
             energy+=factor_lj*(e-lj3[mtype].z);
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*force.x;
           virial[1] += dely*force.y;
           virial[2] += delz*force.z;
@@ -335,9 +407,9 @@ __kernel void k_dipole_lj(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_tq(f,tor,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_tq(f,tor,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,
+                   eflag,vflag,ans,engv);
 }
 
 __kernel void k_dipole_lj_fast(const __global numtyp4 *restrict x_,
@@ -361,33 +433,33 @@ __kernel void k_dipole_lj_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp cutsq[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   if (tid<8)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     lj1[tid]=lj1_in[tid];
     cutsq[tid]=_cutsq[tid];
-    if (eflag>0)
+    if (EVFLAG && eflag)
       lj3[tid]=lj3_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
-  acctyp4 f;
+  acctyp4 f, tor;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp4 tor;
-  tor.x=(acctyp)0;
-  tor.y=(acctyp)0;
-  tor.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  tor.x=(acctyp)0; tor.y=(acctyp)0; tor.z=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -518,7 +590,7 @@ __kernel void k_dipole_lj_fast(const __global numtyp4 *restrict x_,
         tor.y+=fq*ticoul.y;
         tor.z+=fq*ticoul.z;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           acctyp e = (acctyp)0;
           if (rsq < lj1[mtype].w) {
             e = qtmp*qj*rinv;
@@ -537,7 +609,7 @@ __kernel void k_dipole_lj_fast(const __global numtyp4 *restrict x_,
             energy+=factor_lj*(e-lj3[mtype].z);
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*force.x;
           virial[1] += dely*force.y;
           virial[2] += delz*force.z;
@@ -548,8 +620,7 @@ __kernel void k_dipole_lj_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_tq(f,tor,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_tq(f,tor,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,
+                   eflag,vflag,ans,engv);
 }
-
diff --git a/lib/gpu/lal_dipole_lj.h b/lib/gpu/lal_dipole_lj.h
index bd312324c6..395a7472ba 100644
--- a/lib/gpu/lal_dipole_lj.h
+++ b/lib/gpu/lal_dipole_lj.h
@@ -77,7 +77,7 @@ class DipoleLJ : public BaseDipole<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_dipole_lj_ext.cpp b/lib/gpu/lal_dipole_lj_ext.cpp
index 0a94969c8b..90c9935913 100644
--- a/lib/gpu/lal_dipole_lj_ext.cpp
+++ b/lib/gpu/lal_dipole_lj_ext.cpp
@@ -57,7 +57,7 @@ int dpl_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
   int init_ok=0;
   if (world_me==0)
     init_ok=DPLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3,
-                       host_lj4, offset, special_lj, inum, nall, 300,
+                       host_lj4, offset, special_lj, inum, nall, max_nbors,
                        maxspecial, cell_size, gpu_split, screen, host_cut_ljsq,
                        host_cut_coulsq, host_special_coul, qqrd2e);
 
@@ -76,7 +76,7 @@ int dpl_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
     }
     if (gpu_rank==i && world_me!=0)
       init_ok=DPLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4,
-                         offset, special_lj, inum, nall, 300, maxspecial,
+                         offset, special_lj, inum, nall, max_nbors, maxspecial,
                          cell_size, gpu_split, screen, host_cut_ljsq,
                          host_cut_coulsq, host_special_coul, qqrd2e);
 
diff --git a/lib/gpu/lal_dipole_lj_sf.cpp b/lib/gpu/lal_dipole_lj_sf.cpp
index dcf95bb126..6b40ffaa11 100644
--- a/lib/gpu/lal_dipole_lj_sf.cpp
+++ b/lib/gpu/lal_dipole_lj_sf.cpp
@@ -125,20 +125,9 @@ double DipoleLJSFT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void DipoleLJSFT::loop(const bool _eflag, const bool _vflag) {
+int DipoleLJSFT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -146,8 +135,8 @@ void DipoleLJSFT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &lj1, &lj3, &sp_lj,
                           &this->nbor->dev_nbor,
                           &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag, &vflag,
@@ -165,6 +154,7 @@ void DipoleLJSFT::loop(const bool _eflag, const bool _vflag) {
                      &_qqrd2e, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class DipoleLJSF<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_dipole_lj_sf.cu b/lib/gpu/lal_dipole_lj_sf.cu
index 8032ae82ed..717d8959ba 100644
--- a/lib/gpu/lal_dipole_lj_sf.cu
+++ b/lib/gpu/lal_dipole_lj_sf.cu
@@ -32,106 +32,178 @@ _texture_2d( mu_tex,int4);
 #define mu_tex mu_
 #endif
 
-#if (ARCH < 300)
+#if (SHUFFLE_AVAIL == 0)
 
-#define store_answers_tq(f, tor, energy, ecoul, virial, ii, inum, tid,      \
-                        t_per_atom, offset, eflag, vflag, ans, engv)        \
+#define store_answers_tq(f, tor, energy, e_coul, virial, ii, inum, tid,     \
+                         t_per_atom, offset, eflag, vflag, ans, engv)       \
   if (t_per_atom>1) {                                                       \
-    __local acctyp red_acc[8][BLOCK_PAIR];                                  \
-    red_acc[0][tid]=f.x;                                                    \
-    red_acc[1][tid]=f.y;                                                    \
-    red_acc[2][tid]=f.z;                                                    \
-    red_acc[3][tid]=tor.x;                                                  \
-    red_acc[4][tid]=tor.y;                                                  \
-    red_acc[5][tid]=tor.z;                                                  \
-    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-      if (offset < s) {                                                     \
-        for (int r=0; r<6; r++)                                             \
-          red_acc[r][tid] += red_acc[r][tid+s];                             \
+    simd_reduce_add6(t_per_atom, red_acc, offset, tid, f.x, f.y, f.z,       \
+                     tor.x, tor.y, tor.z);                                  \
+    if (EVFLAG && (vflag==2 || eflag==2)) {                                 \
+      if (eflag) {                                                          \
+        simdsync();                                                         \
+        simd_reduce_add2(t_per_atom, red_acc, offset, tid, energy, e_coul); \
       }                                                                     \
-    }                                                                       \
-    f.x=red_acc[0][tid];                                                    \
-    f.y=red_acc[1][tid];                                                    \
-    f.z=red_acc[2][tid];                                                    \
-    tor.x=red_acc[3][tid];                                                  \
-    tor.y=red_acc[4][tid];                                                  \
-    tor.z=red_acc[5][tid];                                                  \
-    if (eflag>0 || vflag>0) {                                               \
-      for (int r=0; r<6; r++)                                               \
-        red_acc[r][tid]=virial[r];                                          \
-      red_acc[6][tid]=energy;                                               \
-      red_acc[7][tid]=ecoul;                                                \
-      for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
-        if (offset < s) {                                                   \
-          for (int r=0; r<8; r++)                                           \
-            red_acc[r][tid] += red_acc[r][tid+s];                           \
-        }                                                                   \
+      if (vflag) {                                                          \
+        simdsync();                                                         \
+        simd_reduce_arr(6, t_per_atom, red_acc, offset, tid, virial);       \
       }                                                                     \
-      for (int r=0; r<6; r++)                                               \
-        virial[r]=red_acc[r][tid];                                          \
-      energy=red_acc[6][tid];                                               \
-      ecoul=red_acc[7][tid];                                                \
     }                                                                       \
   }                                                                         \
-  if (offset==0) {                                                          \
-    int ei=ii;                                                              \
-    if (eflag>0) {                                                          \
-      engv[ei]=energy*(acctyp)0.5;                                          \
-      ei+=inum;                                                             \
-      engv[ei]=e_coul*(acctyp)0.5;                                          \
-      ei+=inum;                                                             \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (int i=0; i<6; i++) {                                             \
-        engv[ei]=virial[i]*(acctyp)0.5;                                     \
-        ei+=inum;                                                           \
-      }                                                                     \
-    }                                                                       \
+  if (offset==0 && ii<inum) {                                               \
     ans[ii]=f;                                                              \
     ans[ii+inum]=tor;                                                       \
+  }                                                                         \
+  if (EVFLAG && (eflag || vflag)) {                                         \
+    int ei=BLOCK_ID_X;                                                      \
+    if (eflag!=2 && vflag!=2) {                                             \
+      const int ev_stride=NUM_BLOCKS_X;                                     \
+      if (eflag) {                                                          \
+        simdsync();                                                         \
+        block_reduce_add2(simd_size(), red_acc, tid, energy, e_coul);       \
+        if (vflag) __syncthreads();                                         \
+        if (tid==0) {                                                       \
+          engv[ei]=energy*(acctyp)0.5;                                      \
+          ei+=ev_stride;                                                    \
+          engv[ei]=e_coul*(acctyp)0.5;                                      \
+          ei+=ev_stride;                                                    \
+        }                                                                   \
+      }                                                                     \
+      if (vflag) {                                                          \
+        simdsync();                                                         \
+        block_reduce_arr(6, simd_size(), red_acc, tid, virial);             \
+        if (tid==0) {                                                       \
+          for (int r=0; r<6; r++) {                                         \
+            engv[ei]=virial[r]*(acctyp)0.5;                                 \
+            ei+=ev_stride;                                                  \
+          }                                                                 \
+        }                                                                   \
+      }                                                                     \
+    } else if (offset==0 && ii<inum) {                                      \
+      int ei=ii;                                                            \
+      if (EVFLAG && eflag) {                                                \
+        engv[ei]=energy*(acctyp)0.5;                                        \
+        ei+=inum;                                                           \
+        engv[ei]=e_coul*(acctyp)0.5;                                        \
+        ei+=inum;                                                           \
+      }                                                                     \
+      if (EVFLAG && vflag) {                                                \
+        for (int i=0; i<6; i++) {                                           \
+          engv[ei]=virial[i]*(acctyp)0.5;                                   \
+          ei+=inum;                                                         \
+        }                                                                   \
+      }                                                                     \
+    }                                                                       \
+  }
+
+#else
+
+#if (EVFLAG == 1)
+
+#define store_answers_tq(f, tor, energy, e_coul, virial, ii, inum, tid,     \
+                         t_per_atom, offset, eflag, vflag, ans, engv)       \
+  if (t_per_atom>1) {                                                       \
+    simd_reduce_add6(t_per_atom, f.x, f.y, f.z, tor.x, tor.y, tor.z);       \
+    if (vflag==2 || eflag==2) {                                             \
+      if (eflag)                                                            \
+        simd_reduce_add2(t_per_atom,energy,e_coul);                         \
+      if (vflag)                                                            \
+        simd_reduce_arr(6, t_per_atom,virial);                              \
+    }                                                                       \
+  }                                                                         \
+  if (offset==0 && ii<inum) {                                               \
+    ans[ii]=f;                                                              \
+    ans[ii+inum]=tor;                                                       \
+  }                                                                         \
+  if (eflag || vflag) {                                                     \
+    if (eflag!=2 && vflag!=2) {                                             \
+      const int vwidth = simd_size();                                       \
+      const int voffset = tid & (simd_size() - 1);                          \
+      const int bnum = tid/simd_size();                                     \
+      int active_subgs = BLOCK_SIZE_X/simd_size();                          \
+      for ( ; active_subgs > 1; active_subgs /= vwidth) {                   \
+        if (active_subgs < BLOCK_SIZE_X/simd_size()) __syncthreads();       \
+        if (bnum < active_subgs) {                                          \
+          if (eflag) {                                                      \
+            simd_reduce_add2(vwidth, energy, e_coul);                       \
+            if (voffset==0) {                                               \
+              red_acc[6][bnum] = energy;                                    \
+              red_acc[7][bnum] = e_coul;                                    \
+            }                                                               \
+          }                                                                 \
+          if (vflag) {                                                      \
+            simd_reduce_arr(6, vwidth, virial);                             \
+            if (voffset==0)                                                 \
+              for (int r=0; r<6; r++) red_acc[r][bnum]=virial[r];           \
+          }                                                                 \
+        }                                                                   \
+                                                                            \
+        __syncthreads();                                                    \
+        if (tid < active_subgs) {                                           \
+          if (eflag) {                                                      \
+            energy = red_acc[6][tid];                                       \
+            e_coul = red_acc[7][tid];                                       \
+          }                                                                 \
+          if (vflag)                                                        \
+            for (int r = 0; r < 6; r++) virial[r] = red_acc[r][tid];        \
+        } else {                                                            \
+          if (eflag) energy = e_coul = (acctyp)0;                           \
+          if (vflag) for (int r = 0; r < 6; r++) virial[r] = (acctyp)0;     \
+        }                                                                   \
+      }                                                                     \
+                                                                            \
+      if (bnum == 0) {                                                      \
+        int ei=BLOCK_ID_X;                                                  \
+        const int ev_stride=NUM_BLOCKS_X;                                   \
+        if (eflag) {                                                        \
+          simd_reduce_add2(vwidth, energy, e_coul);                         \
+          if (tid==0) {                                                     \
+            engv[ei]=energy*(acctyp)0.5;                                    \
+            ei+=ev_stride;                                                  \
+            engv[ei]=e_coul*(acctyp)0.5;                                    \
+            ei+=ev_stride;                                                  \
+          }                                                                 \
+        }                                                                   \
+        if (vflag) {                                                        \
+          simd_reduce_arr(6, vwidth, virial);                               \
+          if (tid==0) {                                                     \
+            for (int r=0; r<6; r++) {                                       \
+              engv[ei]=virial[r]*(acctyp)0.5;                               \
+              ei+=ev_stride;                                                \
+            }                                                               \
+          }                                                                 \
+        }                                                                   \
+      }                                                                     \
+    } else if (offset==0 && ii<inum) {                                      \
+      int ei=ii;                                                            \
+      if (eflag) {                                                          \
+        engv[ei]=energy*(acctyp)0.5;                                        \
+        ei+=inum;                                                           \
+        engv[ei]=e_coul*(acctyp)0.5;                                        \
+        ei+=inum;                                                           \
+      }                                                                     \
+      if (vflag) {                                                          \
+        for (int i=0; i<6; i++) {                                           \
+          engv[ei]=virial[i]*(acctyp)0.5;                                   \
+          ei+=inum;                                                         \
+        }                                                                   \
+      }                                                                     \
+    }                                                                       \
   }
 
 #else
 
 #define store_answers_tq(f, tor, energy, e_coul, virial, ii, inum, tid,     \
-                         t_per_atom, offset, eflag, vflag, ans, engv)       \
-  if (t_per_atom>1) {                                                       \
-    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-        f.x += shfl_xor(f.x, s, t_per_atom);                                \
-        f.y += shfl_xor(f.y, s, t_per_atom);                                \
-        f.z += shfl_xor(f.z, s, t_per_atom);                                \
-        tor.x += shfl_xor(tor.x, s, t_per_atom);                            \
-        tor.y += shfl_xor(tor.y, s, t_per_atom);                            \
-        tor.z += shfl_xor(tor.z, s, t_per_atom);                            \
-        energy += shfl_xor(energy, s, t_per_atom);                          \
-        e_coul += shfl_xor(e_coul, s, t_per_atom);                          \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
-          for (int r=0; r<6; r++)                                           \
-            virial[r] += shfl_xor(virial[r], s, t_per_atom);                \
-      }                                                                     \
-    }                                                                       \
-  }                                                                         \
-  if (offset==0) {                                                          \
-    int ei=ii;                                                              \
-    if (eflag>0) {                                                          \
-      engv[ei]=energy*(acctyp)0.5;                                          \
-      ei+=inum;                                                             \
-      engv[ei]=e_coul*(acctyp)0.5;                                          \
-      ei+=inum;                                                             \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (int i=0; i<6; i++) {                                             \
-        engv[ei]=virial[i]*(acctyp)0.5;                                     \
-        ei+=inum;                                                           \
-      }                                                                     \
-    }                                                                       \
+                        t_per_atom, offset, eflag, vflag, ans, engv)        \
+  if (t_per_atom>1)                                                         \
+    simd_reduce_add6(t_per_atom, f.x, f.y, f.z, tor.x, tor.y, tor.z);       \
+  if (offset==0 && ii<inum) {                                               \
     ans[ii]=f;                                                              \
     ans[ii+inum]=tor;                                                       \
   }
 
 #endif
+#endif
 
 __kernel void k_dipole_lj_sf(const __global numtyp4 *restrict x_,
                              const __global numtyp4 *restrict lj1,
@@ -152,6 +224,9 @@ __kernel void k_dipole_lj_sf(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
@@ -161,22 +236,19 @@ __kernel void k_dipole_lj_sf(const __global numtyp4 *restrict x_,
   sp_lj[6]=sp_lj_in[6];
   sp_lj[7]=sp_lj_in[7];
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
-  acctyp4 f;
+  acctyp4 f, tor;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp4 tor;
-  tor.x=(acctyp)0;
-  tor.y=(acctyp)0;
-  tor.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  tor.x=(acctyp)0; tor.y=(acctyp)0; tor.z=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -333,7 +405,7 @@ __kernel void k_dipole_lj_sf(const __global numtyp4 *restrict x_,
         tor.y+=fq*ticoul.y;
         tor.z+=fq*ticoul.z;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           acctyp e = (acctyp)0.0;
           if (rsq < lj1[mtype].w) {
             numtyp fac = (numtyp)1.0-ucl_sqrt(rsq*rcutcoul2inv);
@@ -357,7 +429,7 @@ __kernel void k_dipole_lj_sf(const __global numtyp4 *restrict x_,
             energy+=factor_lj*e;
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*force.x;
           virial[1] += dely*force.y;
           virial[2] += delz*force.z;
@@ -367,9 +439,9 @@ __kernel void k_dipole_lj_sf(const __global numtyp4 *restrict x_,
         }
       }
     } // for nbor
-    store_answers_tq(f,tor,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_tq(f,tor,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,
+                   eflag,vflag,ans,engv);
 }
 
 __kernel void k_dipole_lj_sf_fast(const __global numtyp4 *restrict x_,
@@ -394,33 +466,33 @@ __kernel void k_dipole_lj_sf_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp cutsq[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   if (tid<8)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     lj1[tid]=lj1_in[tid];
     cutsq[tid]=_cutsq[tid];
-    if (eflag>0)
+    if (EVFLAG && eflag)
       lj3[tid]=lj3_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
-  acctyp4 f;
+  acctyp4 f, tor;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp4 tor;
-  tor.x=(acctyp)0;
-  tor.y=(acctyp)0;
-  tor.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  tor.x=(acctyp)0; tor.y=(acctyp)0; tor.z=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -576,7 +648,7 @@ __kernel void k_dipole_lj_sf_fast(const __global numtyp4 *restrict x_,
         tor.y+=fq*ticoul.y;
         tor.z+=fq*ticoul.z;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           acctyp e = (acctyp)0.0;
           if (rsq < lj1[mtype].w) {
             numtyp fac = (numtyp)1.0-ucl_sqrt(rsq*rcutcoul2inv);
@@ -600,7 +672,7 @@ __kernel void k_dipole_lj_sf_fast(const __global numtyp4 *restrict x_,
             energy+=factor_lj*e;
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*force.x;
           virial[1] += dely*force.y;
           virial[2] += delz*force.z;
@@ -611,8 +683,8 @@ __kernel void k_dipole_lj_sf_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_tq(f,tor,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_tq(f,tor,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,
+                   eflag,vflag,ans,engv);
 }
 
diff --git a/lib/gpu/lal_dipole_lj_sf.h b/lib/gpu/lal_dipole_lj_sf.h
index ae73508065..088d8df03e 100644
--- a/lib/gpu/lal_dipole_lj_sf.h
+++ b/lib/gpu/lal_dipole_lj_sf.h
@@ -77,7 +77,7 @@ class DipoleLJSF : public BaseDipole<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_dipole_lj_sf_ext.cpp b/lib/gpu/lal_dipole_lj_sf_ext.cpp
index 3626e8305e..0879702887 100644
--- a/lib/gpu/lal_dipole_lj_sf_ext.cpp
+++ b/lib/gpu/lal_dipole_lj_sf_ext.cpp
@@ -57,7 +57,7 @@ int dplsf_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
   int init_ok=0;
   if (world_me==0)
     init_ok=DPLSFMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3,
-                         host_lj4, special_lj, inum, nall, 300,
+                         host_lj4, special_lj, inum, nall, max_nbors,
                          maxspecial, cell_size, gpu_split, screen, host_cut_ljsq,
                          host_cut_coulsq, host_special_coul, qqrd2e);
 
@@ -76,7 +76,7 @@ int dplsf_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
     }
     if (gpu_rank==i && world_me!=0)
       init_ok=DPLSFMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4,
-                           special_lj, inum, nall, 300, maxspecial,
+                           special_lj, inum, nall, max_nbors, maxspecial,
                            cell_size, gpu_split, screen, host_cut_ljsq,
                            host_cut_coulsq, host_special_coul, qqrd2e);
 
diff --git a/lib/gpu/lal_dipole_long_lj.cpp b/lib/gpu/lal_dipole_long_lj.cpp
index 9648e9b15e..5531fa0dc9 100644
--- a/lib/gpu/lal_dipole_long_lj.cpp
+++ b/lib/gpu/lal_dipole_long_lj.cpp
@@ -128,20 +128,9 @@ double DipoleLongLJT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void DipoleLongLJT::loop(const bool _eflag, const bool _vflag) {
+int DipoleLongLJT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -149,8 +138,8 @@ void DipoleLongLJT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &lj1, &lj3, &sp_lj,
                           &this->nbor->dev_nbor,
                           &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag, &vflag,
@@ -168,6 +157,7 @@ void DipoleLongLJT::loop(const bool _eflag, const bool _vflag) {
                      &_qqrd2e, &_g_ewald, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class DipoleLongLJ<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_dipole_long_lj.cu b/lib/gpu/lal_dipole_long_lj.cu
index 3aafba43aa..407b63f93e 100644
--- a/lib/gpu/lal_dipole_long_lj.cu
+++ b/lib/gpu/lal_dipole_long_lj.cu
@@ -31,106 +31,178 @@ _texture_2d( mu_tex,int4);
 #define mu_tex mu_
 #endif
 
-#if (ARCH < 300)
+#if (SHUFFLE_AVAIL == 0)
 
-#define store_answers_tq(f, tor, energy, ecoul, virial, ii, inum, tid,      \
-                        t_per_atom, offset, eflag, vflag, ans, engv)        \
+#define store_answers_tq(f, tor, energy, e_coul, virial, ii, inum, tid,     \
+                         t_per_atom, offset, eflag, vflag, ans, engv)       \
   if (t_per_atom>1) {                                                       \
-    __local acctyp red_acc[8][BLOCK_PAIR];                                  \
-    red_acc[0][tid]=f.x;                                                    \
-    red_acc[1][tid]=f.y;                                                    \
-    red_acc[2][tid]=f.z;                                                    \
-    red_acc[3][tid]=tor.x;                                                  \
-    red_acc[4][tid]=tor.y;                                                  \
-    red_acc[5][tid]=tor.z;                                                  \
-    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-      if (offset < s) {                                                     \
-        for (int r=0; r<6; r++)                                             \
-          red_acc[r][tid] += red_acc[r][tid+s];                             \
+    simd_reduce_add6(t_per_atom, red_acc, offset, tid, f.x, f.y, f.z,       \
+                     tor.x, tor.y, tor.z);                                  \
+    if (EVFLAG && (vflag==2 || eflag==2)) {                                 \
+      if (eflag) {                                                          \
+        simdsync();                                                         \
+        simd_reduce_add2(t_per_atom, red_acc, offset, tid, energy, e_coul); \
       }                                                                     \
-    }                                                                       \
-    f.x=red_acc[0][tid];                                                    \
-    f.y=red_acc[1][tid];                                                    \
-    f.z=red_acc[2][tid];                                                    \
-    tor.x=red_acc[3][tid];                                                  \
-    tor.y=red_acc[4][tid];                                                  \
-    tor.z=red_acc[5][tid];                                                  \
-    if (eflag>0 || vflag>0) {                                               \
-      for (int r=0; r<6; r++)                                               \
-        red_acc[r][tid]=virial[r];                                          \
-      red_acc[6][tid]=energy;                                               \
-      red_acc[7][tid]=ecoul;                                                \
-      for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
-        if (offset < s) {                                                   \
-          for (int r=0; r<8; r++)                                           \
-            red_acc[r][tid] += red_acc[r][tid+s];                           \
-        }                                                                   \
+      if (vflag) {                                                          \
+        simdsync();                                                         \
+        simd_reduce_arr(6, t_per_atom, red_acc, offset, tid, virial);       \
       }                                                                     \
-      for (int r=0; r<6; r++)                                               \
-        virial[r]=red_acc[r][tid];                                          \
-      energy=red_acc[6][tid];                                               \
-      ecoul=red_acc[7][tid];                                                \
     }                                                                       \
   }                                                                         \
-  if (offset==0) {                                                          \
-    int ei=ii;                                                              \
-    if (eflag>0) {                                                          \
-      engv[ei]=energy*(acctyp)0.5;                                             \
-      ei+=inum;                                                           \
-      engv[ei]=e_coul*(acctyp)0.5;                                             \
-      ei+=inum;                                                           \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (int i=0; i<6; i++) {                                             \
-        engv[ei]=virial[i]*(acctyp)0.5;                                        \
-        ei+=inum;                                                         \
-      }                                                                     \
-    }                                                                       \
+  if (offset==0 && ii<inum) {                                               \
     ans[ii]=f;                                                              \
     ans[ii+inum]=tor;                                                       \
+  }                                                                         \
+  if (EVFLAG && (eflag || vflag)) {                                         \
+    int ei=BLOCK_ID_X;                                                      \
+    if (eflag!=2 && vflag!=2) {                                             \
+      const int ev_stride=NUM_BLOCKS_X;                                     \
+      if (eflag) {                                                          \
+        simdsync();                                                         \
+        block_reduce_add2(simd_size(), red_acc, tid, energy, e_coul);       \
+        if (vflag) __syncthreads();                                         \
+        if (tid==0) {                                                       \
+          engv[ei]=energy*(acctyp)0.5;                                      \
+          ei+=ev_stride;                                                    \
+          engv[ei]=e_coul*(acctyp)0.5;                                      \
+          ei+=ev_stride;                                                    \
+        }                                                                   \
+      }                                                                     \
+      if (vflag) {                                                          \
+        simdsync();                                                         \
+        block_reduce_arr(6, simd_size(), red_acc, tid, virial);             \
+        if (tid==0) {                                                       \
+          for (int r=0; r<6; r++) {                                         \
+            engv[ei]=virial[r]*(acctyp)0.5;                                 \
+            ei+=ev_stride;                                                  \
+          }                                                                 \
+        }                                                                   \
+      }                                                                     \
+    } else if (offset==0 && ii<inum) {                                      \
+      int ei=ii;                                                            \
+      if (EVFLAG && eflag) {                                                \
+        engv[ei]=energy*(acctyp)0.5;                                        \
+        ei+=inum;                                                           \
+        engv[ei]=e_coul*(acctyp)0.5;                                        \
+        ei+=inum;                                                           \
+      }                                                                     \
+      if (EVFLAG && vflag) {                                                \
+        for (int i=0; i<6; i++) {                                           \
+          engv[ei]=virial[i]*(acctyp)0.5;                                   \
+          ei+=inum;                                                         \
+        }                                                                   \
+      }                                                                     \
+    }                                                                       \
+  }
+
+#else
+
+#if (EVFLAG == 1)
+
+#define store_answers_tq(f, tor, energy, e_coul, virial, ii, inum, tid,     \
+                         t_per_atom, offset, eflag, vflag, ans, engv)       \
+  if (t_per_atom>1) {                                                       \
+    simd_reduce_add6(t_per_atom, f.x, f.y, f.z, tor.x, tor.y, tor.z);       \
+    if (vflag==2 || eflag==2) {                                             \
+      if (eflag)                                                            \
+        simd_reduce_add2(t_per_atom,energy,e_coul);                         \
+      if (vflag)                                                            \
+        simd_reduce_arr(6, t_per_atom,virial);                              \
+    }                                                                       \
+  }                                                                         \
+  if (offset==0 && ii<inum) {                                               \
+    ans[ii]=f;                                                              \
+    ans[ii+inum]=tor;                                                       \
+  }                                                                         \
+  if (eflag || vflag) {                                                     \
+    if (eflag!=2 && vflag!=2) {                                             \
+      const int vwidth = simd_size();                                       \
+      const int voffset = tid & (simd_size() - 1);                          \
+      const int bnum = tid/simd_size();                                     \
+      int active_subgs = BLOCK_SIZE_X/simd_size();                          \
+      for ( ; active_subgs > 1; active_subgs /= vwidth) {                   \
+        if (active_subgs < BLOCK_SIZE_X/simd_size()) __syncthreads();       \
+        if (bnum < active_subgs) {                                          \
+          if (eflag) {                                                      \
+            simd_reduce_add2(vwidth, energy, e_coul);                       \
+            if (voffset==0) {                                               \
+              red_acc[6][bnum] = energy;                                    \
+              red_acc[7][bnum] = e_coul;                                    \
+            }                                                               \
+          }                                                                 \
+          if (vflag) {                                                      \
+            simd_reduce_arr(6, vwidth, virial);                             \
+            if (voffset==0)                                                 \
+              for (int r=0; r<6; r++) red_acc[r][bnum]=virial[r];           \
+          }                                                                 \
+        }                                                                   \
+                                                                            \
+        __syncthreads();                                                    \
+        if (tid < active_subgs) {                                           \
+          if (eflag) {                                                      \
+            energy = red_acc[6][tid];                                       \
+            e_coul = red_acc[7][tid];                                       \
+          }                                                                 \
+          if (vflag)                                                        \
+            for (int r = 0; r < 6; r++) virial[r] = red_acc[r][tid];        \
+        } else {                                                            \
+          if (eflag) energy = e_coul = (acctyp)0;                           \
+          if (vflag) for (int r = 0; r < 6; r++) virial[r] = (acctyp)0;     \
+        }                                                                   \
+      }                                                                     \
+                                                                            \
+      if (bnum == 0) {                                                      \
+        int ei=BLOCK_ID_X;                                                  \
+        const int ev_stride=NUM_BLOCKS_X;                                   \
+        if (eflag) {                                                        \
+          simd_reduce_add2(vwidth, energy, e_coul);                         \
+          if (tid==0) {                                                     \
+            engv[ei]=energy*(acctyp)0.5;                                    \
+            ei+=ev_stride;                                                  \
+            engv[ei]=e_coul*(acctyp)0.5;                                    \
+            ei+=ev_stride;                                                  \
+          }                                                                 \
+        }                                                                   \
+        if (vflag) {                                                        \
+          simd_reduce_arr(6, vwidth, virial);                               \
+          if (tid==0) {                                                     \
+            for (int r=0; r<6; r++) {                                       \
+              engv[ei]=virial[r]*(acctyp)0.5;                               \
+              ei+=ev_stride;                                                \
+            }                                                               \
+          }                                                                 \
+        }                                                                   \
+      }                                                                     \
+    } else if (offset==0 && ii<inum) {                                      \
+      int ei=ii;                                                            \
+      if (eflag) {                                                          \
+        engv[ei]=energy*(acctyp)0.5;                                        \
+        ei+=inum;                                                           \
+        engv[ei]=e_coul*(acctyp)0.5;                                        \
+        ei+=inum;                                                           \
+      }                                                                     \
+      if (vflag) {                                                          \
+        for (int i=0; i<6; i++) {                                           \
+          engv[ei]=virial[i]*(acctyp)0.5;                                   \
+          ei+=inum;                                                         \
+        }                                                                   \
+      }                                                                     \
+    }                                                                       \
   }
 
 #else
 
 #define store_answers_tq(f, tor, energy, e_coul, virial, ii, inum, tid,     \
                         t_per_atom, offset, eflag, vflag, ans, engv)        \
-  if (t_per_atom>1) {                                                       \
-    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-        f.x += shfl_xor(f.x, s, t_per_atom);                                \
-        f.y += shfl_xor(f.y, s, t_per_atom);                                \
-        f.z += shfl_xor(f.z, s, t_per_atom);                                \
-        tor.x += shfl_xor(tor.x, s, t_per_atom);                            \
-        tor.y += shfl_xor(tor.y, s, t_per_atom);                            \
-        tor.z += shfl_xor(tor.z, s, t_per_atom);                            \
-        energy += shfl_xor(energy, s, t_per_atom);                          \
-        e_coul += shfl_xor(e_coul, s, t_per_atom);                          \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
-          for (int r=0; r<6; r++)                                           \
-            virial[r] += shfl_xor(virial[r], s, t_per_atom);                \
-      }                                                                     \
-    }                                                                       \
-  }                                                                         \
-  if (offset==0) {                                                          \
-    int ei=ii;                                                              \
-    if (eflag>0) {                                                          \
-      engv[ei]=energy*(acctyp)0.5;                                             \
-      ei+=inum;                                                           \
-      engv[ei]=e_coul*(acctyp)0.5;                                             \
-      ei+=inum;                                                           \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (int i=0; i<6; i++) {                                             \
-        engv[ei]=virial[i]*(acctyp)0.5;                                        \
-        ei+=inum;                                                         \
-      }                                                                     \
-    }                                                                       \
+  if (t_per_atom>1)                                                         \
+    simd_reduce_add6(t_per_atom, f.x, f.y, f.z, tor.x, tor.y, tor.z);       \
+  if (offset==0 && ii<inum) {                                               \
     ans[ii]=f;                                                              \
     ans[ii+inum]=tor;                                                       \
   }
 
 #endif
+#endif
 
 #define MY_PIS (acctyp)1.77245385090551602729
 
@@ -154,6 +226,9 @@ __kernel void k_dipole_long_lj(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
@@ -163,17 +238,15 @@ __kernel void k_dipole_long_lj(const __global numtyp4 *restrict x_,
   sp_lj[6]=sp_lj_in[6];
   sp_lj[7]=sp_lj_in[7];
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
-  acctyp4 f;
+  acctyp4 f, tor;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp4 tor;
-  tor.x=(acctyp)0;
-  tor.y=(acctyp)0;
-  tor.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  tor.x=(acctyp)0; tor.y=(acctyp)0; tor.z=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   numtyp pre1 = numtyp(2.0) * g_ewald / MY_PIS;
   numtyp pre2 = numtyp(4.0) * (g_ewald*g_ewald*g_ewald) / MY_PIS;
@@ -182,7 +255,6 @@ __kernel void k_dipole_long_lj(const __global numtyp4 *restrict x_,
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -352,7 +424,7 @@ __kernel void k_dipole_long_lj(const __global numtyp4 *restrict x_,
         tor.y+=qqrd2e*ticoul.y;
         tor.z+=qqrd2e*ticoul.z;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           acctyp e = (acctyp)0.0;
           if (rsq < cut_coulsq && factor_coul > (numtyp)0.0) {
             e = qqrd2e*(b0*g0 + b1*g1 + b2*g2);
@@ -368,7 +440,7 @@ __kernel void k_dipole_long_lj(const __global numtyp4 *restrict x_,
             energy+=factor_lj*(e-lj3[mtype].z);
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*force.x;
           virial[1] += dely*force.y;
           virial[2] += delz*force.z;
@@ -379,9 +451,9 @@ __kernel void k_dipole_long_lj(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_tq(f,tor,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_tq(f,tor,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,
+                   eflag,vflag,ans,engv);
 }
 
 __kernel void k_dipole_long_lj_fast(const __global numtyp4 *restrict x_,
@@ -406,26 +478,27 @@ __kernel void k_dipole_long_lj_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp cutsq[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   if (tid<8)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     lj1[tid]=lj1_in[tid];
     cutsq[tid]=_cutsq[tid];
-    if (eflag>0)
+    if (EVFLAG && eflag)
       lj3[tid]=lj3_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
-  acctyp4 f;
+  acctyp4 f, tor;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp4 tor;
-  tor.x=(acctyp)0;
-  tor.y=(acctyp)0;
-  tor.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  tor.x=(acctyp)0; tor.y=(acctyp)0; tor.z=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
@@ -436,7 +509,6 @@ __kernel void k_dipole_long_lj_fast(const __global numtyp4 *restrict x_,
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -606,7 +678,7 @@ __kernel void k_dipole_long_lj_fast(const __global numtyp4 *restrict x_,
         tor.y+=qqrd2e*ticoul.y;
         tor.z+=qqrd2e*ticoul.z;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           acctyp e = (acctyp)0.0;
           if (rsq < cut_coulsq && factor_coul > (numtyp)0.0) {
             e = qqrd2e*(b0*g0 + b1*g1 + b2*g2);
@@ -622,7 +694,7 @@ __kernel void k_dipole_long_lj_fast(const __global numtyp4 *restrict x_,
             energy+=factor_lj*(e-lj3[mtype].z);
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*force.x;
           virial[1] += dely*force.y;
           virial[2] += delz*force.z;
@@ -633,8 +705,7 @@ __kernel void k_dipole_long_lj_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_tq(f,tor,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_tq(f,tor,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,
+                   eflag,vflag,ans,engv);
 }
-
diff --git a/lib/gpu/lal_dipole_long_lj.h b/lib/gpu/lal_dipole_long_lj.h
index 77e22a10a7..c8f37efd2b 100644
--- a/lib/gpu/lal_dipole_long_lj.h
+++ b/lib/gpu/lal_dipole_long_lj.h
@@ -77,7 +77,7 @@ class DipoleLongLJ : public BaseDipole<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_dipole_long_lj_ext.cpp b/lib/gpu/lal_dipole_long_lj_ext.cpp
index b2751e8a82..fd61706ba9 100644
--- a/lib/gpu/lal_dipole_long_lj_ext.cpp
+++ b/lib/gpu/lal_dipole_long_lj_ext.cpp
@@ -58,7 +58,7 @@ int dplj_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
   int init_ok=0;
   if (world_me==0)
     init_ok=DPLJMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3,
-                       host_lj4, offset, special_lj, inum, nall, 300,
+                       host_lj4, offset, special_lj, inum, nall, max_nbors,
                        maxspecial, cell_size, gpu_split, screen, host_cut_ljsq,
                        host_cut_coulsq, host_special_coul, qqrd2e, g_ewald);
 
@@ -77,7 +77,7 @@ int dplj_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
     }
     if (gpu_rank==i && world_me!=0)
       init_ok=DPLJMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4,
-                         offset, special_lj, inum, nall, 300, maxspecial,
+                         offset, special_lj, inum, nall, max_nbors, maxspecial,
                          cell_size, gpu_split, screen, host_cut_ljsq,
                          host_cut_coulsq, host_special_coul, qqrd2e, g_ewald);
 
diff --git a/lib/gpu/lal_dpd.cpp b/lib/gpu/lal_dpd.cpp
index c5cbc7eb53..f890fb53a3 100644
--- a/lib/gpu/lal_dpd.cpp
+++ b/lib/gpu/lal_dpd.cpp
@@ -52,15 +52,31 @@ int DPDT::init(const int ntypes,
                const int max_nbors, const int maxspecial,
                const double cell_size,
                const double gpu_split, FILE *_screen) {
+  const int max_shared_types=this->device->max_shared_types();
+
+  int onetype=0;
+  #ifdef USE_OPENCL
+  if (maxspecial==0)
+    for (int i=1; i<ntypes; i++)
+      for (int j=i; j<ntypes; j++)
+        if (host_cutsq[i][j]>0) {
+          if (onetype>0)
+            onetype=-1;
+          else if (onetype==0)
+            onetype=i*max_shared_types+j;
+        }
+  if (onetype<0) onetype=0;
+  #endif
+
   int success;
-  success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,gpu_split,_screen,dpd,"k_dpd");
+  success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,
+                            gpu_split,_screen,dpd,"k_dpd",onetype);
   if (success!=0)
     return success;
 
   // If atom type constants fit in shared memory use fast kernel
   int lj_types=ntypes;
   shared_types=false;
-  int max_shared_types=this->device->max_shared_types();
   if (lj_types<=max_shared_types && this->_block_size>=max_shared_types) {
     lj_types=max_shared_types;
     shared_types=true;
@@ -117,20 +133,9 @@ double DPDT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void DPDT::loop(const bool _eflag, const bool _vflag) {
+int DPDT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -138,8 +143,8 @@ void DPDT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &coeff, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &coeff, &sp_lj,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag,
                           &vflag, &ainum, &nbor_pitch, &this->atom->v, &cutsq,
@@ -155,6 +160,7 @@ void DPDT::loop(const bool _eflag, const bool _vflag) {
                      &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template <class numtyp, class acctyp>
diff --git a/lib/gpu/lal_dpd.cu b/lib/gpu/lal_dpd.cu
index a29e04fc7f..2794110a92 100644
--- a/lib/gpu/lal_dpd.cu
+++ b/lib/gpu/lal_dpd.cu
@@ -179,16 +179,19 @@ __kernel void k_dpd(const __global numtyp4 *restrict x_,
   int tid, ii, offset;
   atom_info(t_per_atom,ii,tid,offset);
 
-  acctyp energy=(acctyp)0;
+  int n_stride;
+  local_allocate_store_pair();
+
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int i, numj, nbor, nbor_end;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -249,14 +252,14 @@ __kernel void k_dpd(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           // unshifted eng of conservative term:
           // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]);
           // eng shifted to 0.0 at cutoff
           numtyp e = (numtyp)0.5*coeff[mtype].x*coeff[mtype].w * wd*wd;
           energy+=factor_dpd*e;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -267,9 +270,9 @@ __kernel void k_dpd(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
 __kernel void k_dpd_fast(const __global numtyp4 *restrict x_,
@@ -289,6 +292,7 @@ __kernel void k_dpd_fast(const __global numtyp4 *restrict x_,
   int tid, ii, offset;
   atom_info(t_per_atom,ii,tid,offset);
 
+  #ifndef ONETYPE
   __local numtyp4 coeff[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[4];
   if (tid<4)
@@ -296,25 +300,36 @@ __kernel void k_dpd_fast(const __global numtyp4 *restrict x_,
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     coeff[tid]=coeff_in[tid];
   }
+  __syncthreads();
+  #else
+  const numtyp coeffx=coeff_in[ONETYPE].x;
+  const numtyp coeffy=coeff_in[ONETYPE].y;
+  const numtyp coeffz=coeff_in[ONETYPE].z;
+  const numtyp coeffw=coeff_in[ONETYPE].w;
+  const numtyp cutsq_p=cutsq[ONETYPE];
+  #endif
+
+  int n_stride;
+  local_allocate_store_pair();
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
-
-  __syncthreads();
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int i, numj, nbor, nbor_end;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
+    #ifndef ONETYPE
     int iw=ix.w;
     int itype=fast_mul((int)MAX_SHARED_TYPES,iw);
+    #endif
     numtyp4 iv; fetch4(iv,i,vel_tex); //v_[i];
     int itag=iv.w;
 
@@ -322,11 +337,16 @@ __kernel void k_dpd_fast(const __global numtyp4 *restrict x_,
     for ( ; nbor<nbor_end; nbor+=n_stride) {
 
       int j=dev_packed[nbor];
+      #ifndef ONETYPE
       factor_dpd = sp_lj[sbmask(j)];
       j &= NEIGHMASK;
+      #endif
 
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
+      #ifndef ONETYPE
       int mtype=itype+jx.w;
+      const numtyp cutsq_p=cutsq[mtype];
+      #endif
       numtyp4 jv; fetch4(jv,j,vel_tex); //v_[j];
       int jtag=jv.w;
 
@@ -336,7 +356,7 @@ __kernel void k_dpd_fast(const __global numtyp4 *restrict x_,
       numtyp delz = ix.z-jx.z;
       numtyp rsq = delx*delx+dely*dely+delz*delz;
 
-      if (rsq<cutsq[mtype]) {
+      if (rsq<cutsq_p) {
         numtyp r=ucl_sqrt(rsq);
         if (r < EPSILON) continue;
 
@@ -345,7 +365,10 @@ __kernel void k_dpd_fast(const __global numtyp4 *restrict x_,
         numtyp delvy = iv.y - jv.y;
         numtyp delvz = iv.z - jv.z;
         numtyp dot = delx*delvx + dely*delvy + delz*delvz;
-        numtyp wd = (numtyp)1.0 - r/coeff[mtype].w;
+        #ifndef ONETYPE
+        const numtyp coeffw=coeff[mtype].w;
+        #endif
+        numtyp wd = (numtyp)1.0 - r/coeffw;
 
         unsigned int tag1=itag, tag2=jtag;
         if (tag1 > tag2) {
@@ -359,24 +382,37 @@ __kernel void k_dpd_fast(const __global numtyp4 *restrict x_,
         // drag force = -gamma * wd^2 * (delx dot delv) / r
         // random force = sigma * wd * rnd * dtinvsqrt;
 
+        #ifndef ONETYPE
+        const numtyp coeffx=coeff[mtype].x;
+        const numtyp coeffy=coeff[mtype].y;
+        const numtyp coeffz=coeff[mtype].z;
+        #endif
         numtyp force = (numtyp)0.0;
-        if (!tstat_only) force = coeff[mtype].x*wd;
-        force -= coeff[mtype].y*wd*wd*dot*rinv;
-        force += coeff[mtype].z*wd*randnum*dtinvsqrt;
+        if (!tstat_only) force = coeffx*wd;
+        force -= coeffy*wd*wd*dot*rinv;
+        force += coeffz*wd*randnum*dtinvsqrt;
+        #ifndef ONETYPE
         force*=factor_dpd*rinv;
+        #else
+        force*=rinv;
+        #endif
 
         f.x+=delx*force;
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           // unshifted eng of conservative term:
           // evdwl = -a0[itype][jtype]*r * (1.0-0.5*r/cut[itype][jtype]);
           // eng shifted to 0.0 at cutoff
-          numtyp e = (numtyp)0.5*coeff[mtype].x*coeff[mtype].w * wd*wd;
+          numtyp e = (numtyp)0.5*coeffx*coeffw * wd*wd;
+          #ifndef ONETYPE
           energy+=factor_dpd*e;
+          #else
+          energy+=e;
+          #endif
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -387,8 +423,8 @@ __kernel void k_dpd_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
diff --git a/lib/gpu/lal_dpd.h b/lib/gpu/lal_dpd.h
index 3c36c39e05..be93d988a3 100644
--- a/lib/gpu/lal_dpd.h
+++ b/lib/gpu/lal_dpd.h
@@ -78,7 +78,7 @@ class DPD : public BaseDPD<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_dpd_ext.cpp b/lib/gpu/lal_dpd_ext.cpp
index d727a87319..7637ff03c0 100644
--- a/lib/gpu/lal_dpd_ext.cpp
+++ b/lib/gpu/lal_dpd_ext.cpp
@@ -55,7 +55,7 @@ int dpd_gpu_init(const int ntypes, double **cutsq, double **host_a0,
   int init_ok=0;
   if (world_me==0)
     init_ok=DPDMF.init(ntypes, cutsq, host_a0, host_gamma, host_sigma,
-                       host_cut, special_lj, false, inum, nall, 300,
+                       host_cut, special_lj, false, inum, nall, max_nbors,
                        maxspecial, cell_size, gpu_split, screen);
 
   DPDMF.device->world_barrier();
@@ -73,7 +73,7 @@ int dpd_gpu_init(const int ntypes, double **cutsq, double **host_a0,
     }
     if (gpu_rank==i && world_me!=0)
       init_ok=DPDMF.init(ntypes, cutsq, host_a0, host_gamma, host_sigma,
-                         host_cut, special_lj, false, inum, nall, 300,
+                         host_cut, special_lj, false, inum, nall, max_nbors,
                          maxspecial, cell_size, gpu_split, screen);
 
     DPDMF.device->gpu_barrier();
diff --git a/lib/gpu/lal_eam.cpp b/lib/gpu/lal_eam.cpp
index 03479cd16a..cdafe72898 100644
--- a/lib/gpu/lal_eam.cpp
+++ b/lib/gpu/lal_eam.cpp
@@ -52,9 +52,23 @@ int EAMT::init(const int ntypes, double host_cutforcesq, int **host_type2rhor,
                const int maxspecial, const double cell_size,
                const double gpu_split, FILE *_screen)
 {
+  int max_shared_types=this->device->max_shared_types();
+
+  int onetype=0;
+  #ifdef USE_OPENCL
+  for (int i=1; i<ntypes; i++)
+    if (host_type2frho[i]>=0 && host_type2frho[i]<=nfrho-1) {
+      if (onetype>0)
+        onetype=-1;
+      else if (onetype==0)
+        onetype=i*max_shared_types+i;
+    }
+  if (onetype<0) onetype=0;
+  #endif
+
   int success;
   success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,
-                            gpu_split,_screen,eam,"k_eam");
+                            gpu_split,_screen,eam,"k_eam",onetype);
 
   if (success!=0)
     return success;
@@ -72,6 +86,13 @@ int EAMT::init(const int ntypes, double host_cutforcesq, int **host_type2rhor,
   k_energy_fast.set_function(*(this->pair_program),"k_energy_fast");
   fp_tex.get_texture(*(this->pair_program),"fp_tex");
   fp_tex.bind_float(_fp,1);
+
+  #if defined(LAL_OCL_EV_JIT)
+  k_energy_fast_noev.set_function(*(this->pair_program_noev),"k_energy_fast");
+  #else
+  k_energy_sel = &k_energy_fast;
+  #endif
+
   _compiled_energy = true;
 
   // Initialize timers for selected GPU
@@ -88,7 +109,6 @@ int EAMT::init(const int ntypes, double host_cutforcesq, int **host_type2rhor,
   int lj_types=ntypes;
   shared_types=false;
 
-  int max_shared_types=this->device->max_shared_types();
   if (lj_types<=max_shared_types && this->_block_size>=max_shared_types) {
     lj_types=max_shared_types;
     shared_types=true;
@@ -260,6 +280,9 @@ void EAMT::clear() {
   if (_compiled_energy) {
     k_energy_fast.clear();
     k_energy.clear();
+    #if defined(LAL_OCL_EV_JIT)
+    k_energy_fast_noev.clear();
+    #endif
     _compiled_energy=false;
   }
 
@@ -278,11 +301,18 @@ template <class numtyp, class acctyp>
 void EAMT::compute(const int f_ago, const int inum_full, const int nlocal,
                    const int nall, double **host_x, int *host_type,
                    int *ilist, int *numj, int **firstneigh,
-                   const bool eflag, const bool vflag,
+                   const bool eflag_in, const bool vflag_in,
                    const bool eatom, const bool vatom,
                    int &host_start, const double cpu_time,
                    bool &success, void **fp_ptr) {
   this->acc_timers();
+  int eflag, vflag;
+  if (eflag_in) eflag=2;
+  else eflag=0;
+  if (vflag_in) vflag=2;
+  else vflag=0;
+
+  this->set_kernel(eflag,vflag);
 
   if (this->device->time_device()) {
     // Put time from the second part to the total time_pair
@@ -346,12 +376,20 @@ void EAMT::compute(const int f_ago, const int inum_full, const int nlocal,
 template <class numtyp, class acctyp>
 int** EAMT::compute(const int ago, const int inum_full, const int nall,
                     double **host_x, int *host_type, double *sublo,
-                    double *subhi, tagint *tag, int **nspecial, tagint **special,
-                    const bool eflag, const bool vflag, const bool eatom,
+                    double *subhi, tagint *tag, int **nspecial,
+                    tagint **special, const bool eflag_in,
+                    const bool vflag_in, const bool eatom,
                     const bool vatom, int &host_start, int **ilist, int **jnum,
                     const double cpu_time, bool &success, int &inum,
                     void **fp_ptr) {
   this->acc_timers();
+  int eflag, vflag;
+  if (eflag_in) eflag=2;
+  else eflag=0;
+  if (vflag_in) vflag=2;
+  else vflag=0;
+
+  this->set_kernel(eflag,vflag);
 
   if (this->device->time_device()) {
     // Put time from the second part to the total time_pair
@@ -430,9 +468,9 @@ void EAMT::compute2(int *ilist, const bool eflag, const bool vflag,
 
   loop2(eflag,vflag);
   if (ilist == nullptr)
-    this->ans->copy_answers(eflag,vflag,eatom,vatom);
+    this->ans->copy_answers(eflag,vflag,eatom,vatom, this->ans->inum());
   else
-    this->ans->copy_answers(eflag,vflag,eatom,vatom, ilist);
+    this->ans->copy_answers(eflag,vflag,eatom,vatom, ilist, this->ans->inum());
 
   this->device->add_ans_object(this->ans);
   this->hd_balancer.stop_timer();
@@ -442,20 +480,9 @@ void EAMT::compute2(int *ilist, const bool eflag, const bool vflag,
 // Calculate per-atom energies and forces
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void EAMT::loop(const bool _eflag, const bool _vflag) {
+int EAMT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -464,13 +491,18 @@ void EAMT::loop(const bool _eflag, const bool _vflag) {
   this->time_pair.start();
 
   if (shared_types) {
-    this->k_energy_fast.set_size(GX,BX);
-    this->k_energy_fast.run(&this->atom->x, &type2rhor_z2r, &type2frho,
-                            &rhor_spline2, &frho_spline1,&frho_spline2,
-                            &this->nbor->dev_nbor,  &this->_nbor_data->begin(),
-                            &_fp, &this->ans->engv, &eflag, &ainum,
-                            &nbor_pitch, &_ntypes, &_cutforcesq, &_rdr, &_rdrho,
-                            &_rhomax, &_nrho, &_nr, &this->_threads_per_atom);
+    #if defined(LAL_OCL_EV_JIT)
+    if (eflag || vflag) k_energy_sel = &k_energy_fast;
+    else k_energy_sel = &k_energy_fast_noev;
+    #endif
+
+    k_energy_sel->set_size(GX,BX);
+    k_energy_sel->run(&this->atom->x, &type2rhor_z2r, &type2frho,
+                      &rhor_spline2, &frho_spline1,&frho_spline2,
+                      &this->nbor->dev_nbor,  &this->_nbor_data->begin(),
+                      &_fp, &this->ans->engv, &eflag, &ainum,
+                      &nbor_pitch, &_ntypes, &_cutforcesq, &_rdr, &_rdrho,
+                      &_rhomax, &_nrho, &_nr, &this->_threads_per_atom);
   } else {
     this->k_energy.set_size(GX,BX);
     this->k_energy.run(&this->atom->x, &type2rhor_z2r, &type2frho,
@@ -482,6 +514,7 @@ void EAMT::loop(const bool _eflag, const bool _vflag) {
   }
 
   this->time_pair.stop();
+  return ainum;
 }
 
 // ---------------------------------------------------------------------------
@@ -510,8 +543,8 @@ void EAMT::loop2(const bool _eflag, const bool _vflag) {
   this->time_pair2.start();
 
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &_fp, &type2rhor_z2r,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &_fp, &type2rhor_z2r,
                           &rhor_spline1, &z2r_spline1, &z2r_spline2,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag,
diff --git a/lib/gpu/lal_eam.cu b/lib/gpu/lal_eam.cu
index b22ce7b575..3955f3cc8a 100644
--- a/lib/gpu/lal_eam.cu
+++ b/lib/gpu/lal_eam.cu
@@ -36,6 +36,16 @@ _texture( z2r_sp1_tex,int4);
 _texture( z2r_sp2_tex,int4);
 #endif
 
+#if (__CUDACC_VER_MAJOR__ >= 11)
+#define fp_tex fp_
+#define rhor_sp1_tex rhor_spline1
+#define rhor_sp2_tex rhor_spline2
+#define frho_sp1_tex frho_spline1
+#define frho_sp2_tex frho_spline2
+#define z2r_sp1_tex z2r_spline1
+#define z2r_sp2_tex z2r_spline2
+#endif
+
 #else
 
 #define pos_tex x_
@@ -52,30 +62,33 @@ _texture( z2r_sp2_tex,int4);
 #define MIN(A,B) ((A) < (B) ? (A) : (B))
 #define MAX(A,B) ((A) > (B) ? (A) : (B))
 
-#if (ARCH < 300)
+#if (SHUFFLE_AVAIL == 0)
+
+#define local_allocate_store_energy_fp()                                    \
+    __local acctyp red_acc[BLOCK_PAIR];
 
 #define store_energy_fp(rho,energy,ii,inum,tid,t_per_atom,offset,           \
-                        eflag,vflag,engv,rdrho,nrho,i,rhomax)               \
+                        eflag,vflag,engv,rdrho,nrho,i,rhomax,tfrho)         \
   if (t_per_atom>1) {                                                       \
-    __local acctyp red_acc[BLOCK_PAIR];                                     \
     red_acc[tid]=rho;                                                       \
     for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
+      simdsync();                                                           \
       if (offset < s)                                                       \
          red_acc[tid] += red_acc[tid+s];                                    \
       }                                                                     \
       rho=red_acc[tid];                                                     \
   }                                                                         \
-  if (offset==0) {                                                          \
+  if (offset==0 && ii<inum) {                                               \
     numtyp p = rho*rdrho + (numtyp)1.0;                                     \
     int m=p;                                                                \
     m = MAX(1,MIN(m,nrho-1));                                               \
     p -= m;                                                                 \
     p = MIN(p,(numtyp)1.0);                                                 \
-    int index = type2frho[itype]*(nrho+1)+m;                                \
+    int index = tfrho*(nrho+1)+m;                                           \
     numtyp4 coeff; fetch4(coeff,index,frho_sp1_tex);                        \
     numtyp fp = (coeff.x*p + coeff.y)*p + coeff.z;                          \
     fp_[i]=fp;                                                              \
-    if (eflag>0) {                                                          \
+    if (EVFLAG && eflag) {                                                  \
       fetch4(coeff,index,frho_sp2_tex);                                     \
       energy = ((coeff.x*p + coeff.y)*p + coeff.z)*p + coeff.w;             \
       if (rho > rhomax) energy += fp*(rho-rhomax);                          \
@@ -83,15 +96,18 @@ _texture( z2r_sp2_tex,int4);
     }                                                                       \
   }
 
+#define local_allocate_store_answers_eam()                                  \
+    __local acctyp red_acc[6][BLOCK_PAIR];
+
 #define store_answers_eam(f, energy, virial, ii, inum, tid, t_per_atom,     \
                       offset, elag, vflag, ans, engv)                       \
   if (t_per_atom>1) {                                                       \
-    __local acctyp red_acc[6][BLOCK_PAIR];                                  \
     red_acc[0][tid]=f.x;                                                    \
     red_acc[1][tid]=f.y;                                                    \
     red_acc[2][tid]=f.z;                                                    \
     red_acc[3][tid]=energy;                                                 \
     for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
+      simdsync();                                                           \
       if (offset < s) {                                                     \
         for (int r=0; r<4; r++)                                             \
           red_acc[r][tid] += red_acc[r][tid+s];                             \
@@ -101,10 +117,12 @@ _texture( z2r_sp2_tex,int4);
     f.y=red_acc[1][tid];                                                    \
     f.z=red_acc[2][tid];                                                    \
     energy=red_acc[3][tid];                                                 \
-    if (vflag>0) {                                                          \
+    if (EVFLAG && vflag) {                                                  \
+      simdsync();                                                           \
       for (int r=0; r<6; r++)                                               \
         red_acc[r][tid]=virial[r];                                          \
       for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
+        simdsync();                                                         \
         if (offset < s) {                                                   \
           for (int r=0; r<6; r++)                                           \
             red_acc[r][tid] += red_acc[r][tid+s];                           \
@@ -114,13 +132,13 @@ _texture( z2r_sp2_tex,int4);
         virial[r]=red_acc[r][tid];                                          \
     }                                                                       \
   }                                                                         \
-  if (offset==0) {                                                          \
+  if (offset==0 && ii<inum) {                                               \
     int ei=ii;                                                              \
-    if (eflag>0) {                                                          \
+    if (EVFLAG && eflag) {                                                  \
       engv[ei]+=energy*(acctyp)0.5;                                         \
       ei+=inum;                                                             \
     }                                                                       \
-    if (vflag>0) {                                                          \
+    if (EVFLAG && vflag) {                                                  \
       for (int i=0; i<6; i++) {                                             \
         engv[ei]=virial[i]*(acctyp)0.5;                                     \
         ei+=inum;                                                           \
@@ -131,53 +149,57 @@ _texture( z2r_sp2_tex,int4);
 
 #else
 
+#define local_allocate_store_energy_fp()
+
 #define store_energy_fp(rho,energy,ii,inum,tid,t_per_atom,offset,           \
-                        eflag,vflag,engv,rdrho,nrho,i,rhomax)               \
+                        eflag,vflag,engv,rdrho,nrho,i,rhomax,tfrho)         \
   if (t_per_atom>1) {                                                       \
     for (unsigned int s=t_per_atom/2; s>0; s>>=1)                           \
-        rho += shfl_xor(rho, s, t_per_atom);                                \
+      rho += shfl_down(rho, s, t_per_atom);                                 \
   }                                                                         \
-  if (offset==0) {                                                          \
+  if (offset==0 && ii<inum) {                                               \
     numtyp p = rho*rdrho + (numtyp)1.0;                                     \
     int m=p;                                                                \
     m = MAX(1,MIN(m,nrho-1));                                               \
     p -= m;                                                                 \
     p = MIN(p,(numtyp)1.0);                                                 \
-    int index = type2frho[itype]*(nrho+1)+m;                                \
+    int index = tfrho*(nrho+1)+m;                                           \
     numtyp4 coeff; fetch4(coeff,index,frho_sp1_tex);                        \
     numtyp fp = (coeff.x*p + coeff.y)*p + coeff.z;                          \
     fp_[i]=fp;                                                              \
-    if (eflag>0) {                                                          \
+    if (EVFLAG && eflag) {                                                  \
       fetch4(coeff,index,frho_sp2_tex);                                     \
       energy = ((coeff.x*p + coeff.y)*p + coeff.z)*p + coeff.w;             \
       if (rho > rhomax) energy += fp*(rho-rhomax);                          \
-      engv[ii]=energy;                                          \
+      engv[ii]=energy;                                                      \
     }                                                                       \
   }
 
+#define local_allocate_store_answers_eam()
+
 #define store_answers_eam(f, energy, virial, ii, inum, tid, t_per_atom,     \
                           offset, eflag, vflag, ans, engv)                  \
   if (t_per_atom>1) {                                                       \
     for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-        f.x += shfl_xor(f.x, s, t_per_atom);                                \
-        f.y += shfl_xor(f.y, s, t_per_atom);                                \
-        f.z += shfl_xor(f.z, s, t_per_atom);                                \
-        energy += shfl_xor(energy, s, t_per_atom);                          \
+      f.x += shfl_down(f.x, s, t_per_atom);                                 \
+      f.y += shfl_down(f.y, s, t_per_atom);                                 \
+      f.z += shfl_down(f.z, s, t_per_atom);                                 \
+      if (EVFLAG) energy += shfl_down(energy, s, t_per_atom);               \
     }                                                                       \
-    if (vflag>0) {                                                          \
+    if (EVFLAG && vflag) {                                                  \
       for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
-          for (int r=0; r<6; r++)                                           \
-            virial[r] += shfl_xor(virial[r], s, t_per_atom);                \
+        for (int r=0; r<6; r++)                                             \
+          virial[r] += shfl_down(virial[r], s, t_per_atom);                 \
       }                                                                     \
     }                                                                       \
   }                                                                         \
-  if (offset==0) {                                                          \
+  if (offset==0 && ii<inum) {                                               \
     int ei=ii;                                                              \
-    if (eflag>0) {                                                          \
+    if (EVFLAG && eflag) {                                                  \
       engv[ei]+=energy*(acctyp)0.5;                                         \
       ei+=inum;                                                             \
     }                                                                       \
-    if (vflag>0) {                                                          \
+    if (EVFLAG && vflag) {                                                  \
       for (int i=0; i<6; i++) {                                             \
         engv[ei]=virial[i]*(acctyp)0.5;                                     \
         ei+=inum;                                                           \
@@ -203,21 +225,23 @@ __kernel void k_energy(const __global numtyp4 *restrict x_,
                        const numtyp rdr, const numtyp rdrho,
                        const numtyp rhomax, const int nrho,
                        const int nr, const int t_per_atom) {
-  int tid, ii, offset;
+  int tid, ii, offset, i, itype;
   atom_info(t_per_atom,ii,tid,offset);
 
+  int n_stride;
+  local_allocate_store_energy_fp();
+
   acctyp rho = (acctyp)0;
-  acctyp energy = (acctyp)0;
+  acctyp energy;
+  if (EVFLAG && eflag) energy=(acctyp)0;
 
   if (ii<inum) {
-    int nbor, nbor_end;
-    int i, numj;
-    __local int n_stride;
+    int nbor, nbor_end, numj;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
-    int itype=ix.w;
+    itype=ix.w;
 
     for ( ; nbor<nbor_end; nbor+=n_stride) {
       int j=dev_packed[nbor];
@@ -245,10 +269,10 @@ __kernel void k_energy(const __global numtyp4 *restrict x_,
         rho += ((coeff.x*p + coeff.y)*p + coeff.z)*p + coeff.w;
       }
     } // for nbor
-
-    store_energy_fp(rho,energy,ii,inum,tid,t_per_atom,offset,
-        eflag,vflag,engv,rdrho,nrho,i,rhomax);
   } // if ii
+  const numtyp tfrho=type2frho[itype];
+  store_energy_fp(rho,energy,ii,inum,tid,t_per_atom,offset,
+                  eflag,vflag,engv,rdrho,nrho,i,rhomax,tfrho);
 }
 
 __kernel void k_energy_fast(const __global numtyp4 *restrict x_,
@@ -267,34 +291,41 @@ __kernel void k_energy_fast(const __global numtyp4 *restrict x_,
                             const numtyp rdrho, const numtyp rhomax,
                             const int nrho, const int nr,
                             const int t_per_atom) {
-  int tid, ii, offset;
+  int tid, ii, offset, i, itype;
   atom_info(t_per_atom,ii,tid,offset);
 
+  #ifndef ONETYPE
   __local int2 type2rhor_z2r[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local int type2frho[MAX_SHARED_TYPES];
-
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     type2rhor_z2r[tid]=type2rhor_z2r_in[tid];
   }
-
   if (tid<MAX_SHARED_TYPES) {
     type2frho[tid]=type2frho_in[tid];
   }
+  __syncthreads();
+  #else
+  const numtyp type2rhor_z2rx=
+    type2rhor_z2r_in[ONETYPE*MAX_SHARED_TYPES+ONETYPE].x;
+  const numtyp tfrho=type2frho_in[ONETYPE];
+  #endif
+
+  int n_stride;
+  local_allocate_store_energy_fp();
 
   acctyp rho = (acctyp)0;
-  acctyp energy = (acctyp)0;
-
-  __syncthreads();
+  acctyp energy;
+  if (EVFLAG && eflag) energy=(acctyp)0;
 
   if (ii<inum) {
-    int nbor, nbor_end;
-    int i, numj;
-    __local int n_stride;
+    int nbor, nbor_end, numj;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
-    int itype=ix.w;
+    #ifndef ONETYPE
+    itype=ix.w;
+    #endif
 
     for ( ; nbor<nbor_end; nbor+=n_stride) {
       int j=dev_packed[nbor];
@@ -315,17 +346,23 @@ __kernel void k_energy_fast(const __global numtyp4 *restrict x_,
         p -= m;
         p = MIN(p,(numtyp)1.0);
 
+        #ifndef ONETYPE
         int jtype=fast_mul((int)MAX_SHARED_TYPES,jx.w);
         int mtype = jtype+itype;
         int index = type2rhor_z2r[mtype].x*(nr+1)+m;
+        #else
+        int index = type2rhor_z2rx*(nr+1)+m;
+        #endif
         numtyp4 coeff; fetch4(coeff,index,rhor_sp2_tex);
         rho += ((coeff.x*p + coeff.y)*p + coeff.z)*p + coeff.w;
       }
     } // for nbor
-
-    store_energy_fp(rho,energy,ii,inum,tid,t_per_atom,offset,
-                    eflag,vflag,engv,rdrho,nrho,i,rhomax);
   } // if ii
+  #ifndef ONETYPE
+  const numtyp tfrho=type2frho[itype];
+  #endif
+  store_energy_fp(rho,energy,ii,inum,tid,t_per_atom,offset,
+                  eflag,vflag,engv,rdrho,nrho,i,rhomax,tfrho);
 }
 
 __kernel void k_eam(const __global numtyp4 *restrict x_,
@@ -345,19 +382,20 @@ __kernel void k_eam(const __global numtyp4 *restrict x_,
   int tid, ii, offset;
   atom_info(t_per_atom,ii,tid,offset);
 
-  acctyp energy=(acctyp)0;
+  int n_stride;
+  local_allocate_store_answers_eam();
+
   acctyp4 f;
-  f.x=(acctyp)0;
-  f.y=(acctyp)0;
-  f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -418,10 +456,10 @@ __kernel void k_eam(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           energy += phi;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -431,10 +469,9 @@ __kernel void k_eam(const __global numtyp4 *restrict x_,
         }
       }
     } // for nbor
-    store_answers_eam(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
-
+  store_answers_eam(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                    ans,engv);
 }
 
 __kernel void k_eam_fast(const __global numtyp4 *x_,
@@ -453,40 +490,51 @@ __kernel void k_eam_fast(const __global numtyp4 *x_,
   int tid, ii, offset;
   atom_info(t_per_atom,ii,tid,offset);
 
+  #ifndef ONETYPE
   __local int2 type2rhor_z2r[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
-
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     type2rhor_z2r[tid]=type2rhor_z2r_in[tid];
   }
+  __syncthreads();
+  #else
+  const int oi=ONETYPE*MAX_SHARED_TYPES+ONETYPE;
+  const numtyp type2rhor_z2rx=type2rhor_z2r_in[oi].x;
+  const numtyp type2rhor_z2ry=type2rhor_z2r_in[oi].y;
+  #endif
+
+  int n_stride;
+  local_allocate_store_answers_eam();
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
-
-  __syncthreads();
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
     numtyp ifp; fetch(ifp,i,fp_tex); //fp_[i];
+    #ifndef ONETYPE
     int iw=ix.w;
     int itype=fast_mul((int)MAX_SHARED_TYPES,iw);
+    #endif
 
     for ( ; nbor<nbor_end; nbor+=n_stride) {
       int j=dev_packed[nbor];
       j &= NEIGHMASK;
 
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
+      #ifndef ONETYPE
       int jw=jx.w;
       int jtype=fast_mul((int)MAX_SHARED_TYPES,jw);
+      #endif
 
       // Compute r12
       numtyp delx = ix.x-jx.x;
@@ -503,20 +551,35 @@ __kernel void k_eam_fast(const __global numtyp4 *x_,
         p = MIN(p,(numtyp)1.0);
 
         numtyp4 coeff;
-        int mtype,index;
+        #ifndef ONETYPE
+        int mtype;
+        #endif
+        int index;
 
+        #ifndef ONETYPE
         mtype = itype+jw;
         index = type2rhor_z2r[mtype].x*(nr+1)+m;
+        #else
+        index = type2rhor_z2rx*(nr+1)+m;
+        #endif
         fetch4(coeff,index,rhor_sp1_tex);
         numtyp rhoip = (coeff.x*p + coeff.y)*p + coeff.z;
 
+        #ifndef ONETYPE
         mtype = jtype+iw;
         index = type2rhor_z2r[mtype].x*(nr+1)+m;
+        #else
+        index = type2rhor_z2rx*(nr+1)+m;
+        #endif
         fetch4(coeff,index,rhor_sp1_tex);
         numtyp rhojp = (coeff.x*p + coeff.y)*p + coeff.z;
 
+        #ifndef ONETYPE
         mtype = itype+jw;
         index = type2rhor_z2r[mtype].y*(nr+1)+m;
+        #else
+        index = type2rhor_z2ry*(nr+1)+m;
+        #endif
         fetch4(coeff,index,z2r_sp1_tex);
         numtyp z2p = (coeff.x*p + coeff.y)*p + coeff.z;
         fetch4(coeff,index,z2r_sp2_tex);
@@ -534,10 +597,10 @@ __kernel void k_eam_fast(const __global numtyp4 *x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           energy += phi;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -547,8 +610,8 @@ __kernel void k_eam_fast(const __global numtyp4 *x_,
         }
       }
     } // for nbor
-    store_answers_eam(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers_eam(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                    ans,engv);
 }
 
diff --git a/lib/gpu/lal_eam.h b/lib/gpu/lal_eam.h
index fa05075883..3cbaeac0b8 100644
--- a/lib/gpu/lal_eam.h
+++ b/lib/gpu/lal_eam.h
@@ -90,7 +90,7 @@ class EAM : public BaseAtomic<numtyp, acctyp> {
                 const bool eatom, const bool vatom);
 
   // ------------------------- DEVICE KERNELS -------------------------
-  UCL_Kernel k_energy, k_energy_fast;
+  UCL_Kernel k_energy, k_energy_fast, k_energy_fast_noev, *k_energy_sel;
 
   // --------------------------- TEXTURES -----------------------------
   UCL_Texture fp_tex;
@@ -133,8 +133,8 @@ class EAM : public BaseAtomic<numtyp, acctyp> {
 protected:
   bool _allocated;
   int _nlocal;
-  void loop(const bool _eflag, const bool _vflag);
-  void loop2(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
+  void loop2(const bool eflag, const bool vflag);
 };
 
 }
diff --git a/lib/gpu/lal_eam_alloy_ext.cpp b/lib/gpu/lal_eam_alloy_ext.cpp
index e5f1010e76..f7c4986e68 100644
--- a/lib/gpu/lal_eam_alloy_ext.cpp
+++ b/lib/gpu/lal_eam_alloy_ext.cpp
@@ -67,7 +67,7 @@ int eam_alloy_gpu_init(const int ntypes, double host_cutforcesq,
     init_ok=EAMALMF.init(ntypes, host_cutforcesq, host_type2rhor, host_type2z2r,
                        host_type2frho, host_rhor_spline, host_z2r_spline,
                        host_frho_spline, rdr, rdrho, rhomax, nrhor, nrho, nz2r,
-                       nfrho, nr, nlocal, nall, 300, maxspecial, cell_size,
+                       nfrho, nr, nlocal, nall, max_nbors, maxspecial, cell_size,
                        gpu_split, screen);
 
   EAMALMF.device->world_barrier();
@@ -87,7 +87,7 @@ int eam_alloy_gpu_init(const int ntypes, double host_cutforcesq,
       init_ok=EAMALMF.init(ntypes, host_cutforcesq, host_type2rhor, host_type2z2r,
                          host_type2frho, host_rhor_spline, host_z2r_spline,
                          host_frho_spline, rdr, rdrho, rhomax, nrhor, nrho,
-                         nz2r, nfrho, nr, nlocal, nall, 300, maxspecial,
+                         nz2r, nfrho, nr, nlocal, nall, max_nbors, maxspecial,
                          cell_size, gpu_split, screen);
 
     EAMALMF.device->gpu_barrier();
diff --git a/lib/gpu/lal_eam_ext.cpp b/lib/gpu/lal_eam_ext.cpp
index 78f2e3c1f8..3010e0ea7f 100644
--- a/lib/gpu/lal_eam_ext.cpp
+++ b/lib/gpu/lal_eam_ext.cpp
@@ -67,7 +67,7 @@ int eam_gpu_init(const int ntypes, double host_cutforcesq,
     init_ok=EAMMF.init(ntypes, host_cutforcesq, host_type2rhor, host_type2z2r,
                        host_type2frho, host_rhor_spline, host_z2r_spline,
                        host_frho_spline, rdr, rdrho, rhomax, nrhor, nrho, nz2r,
-                       nfrho, nr, nlocal, nall, 300, maxspecial, cell_size,
+                       nfrho, nr, nlocal, nall, max_nbors, maxspecial, cell_size,
                        gpu_split, screen);
 
   EAMMF.device->world_barrier();
@@ -87,7 +87,7 @@ int eam_gpu_init(const int ntypes, double host_cutforcesq,
       init_ok=EAMMF.init(ntypes, host_cutforcesq, host_type2rhor, host_type2z2r,
                          host_type2frho, host_rhor_spline, host_z2r_spline,
                          host_frho_spline, rdr, rdrho, rhomax, nrhor, nrho,
-                         nz2r, nfrho, nr, nlocal, nall, 300, maxspecial,
+                         nz2r, nfrho, nr, nlocal, nall, max_nbors, maxspecial,
                          cell_size, gpu_split, screen);
 
     EAMMF.device->gpu_barrier();
@@ -98,7 +98,7 @@ int eam_gpu_init(const int ntypes, double host_cutforcesq,
     fprintf(screen,"\n");
 
   if (init_ok==0)
-    EAMMF.estimate_gpu_overhead();
+    EAMMF.estimate_gpu_overhead(1);
   return init_ok;
 }
 
diff --git a/lib/gpu/lal_eam_fs_ext.cpp b/lib/gpu/lal_eam_fs_ext.cpp
index 37208e54f8..205b601562 100644
--- a/lib/gpu/lal_eam_fs_ext.cpp
+++ b/lib/gpu/lal_eam_fs_ext.cpp
@@ -67,7 +67,7 @@ int eam_fs_gpu_init(const int ntypes, double host_cutforcesq,
     init_ok=EAMFSMF.init(ntypes, host_cutforcesq, host_type2rhor, host_type2z2r,
                        host_type2frho, host_rhor_spline, host_z2r_spline,
                        host_frho_spline, rdr, rdrho, rhomax, nrhor, nrho, nz2r,
-                       nfrho, nr, nlocal, nall, 300, maxspecial, cell_size,
+                       nfrho, nr, nlocal, nall, max_nbors, maxspecial, cell_size,
                        gpu_split, screen);
 
   EAMFSMF.device->world_barrier();
@@ -87,7 +87,7 @@ int eam_fs_gpu_init(const int ntypes, double host_cutforcesq,
       init_ok=EAMFSMF.init(ntypes, host_cutforcesq, host_type2rhor, host_type2z2r,
                          host_type2frho, host_rhor_spline, host_z2r_spline,
                          host_frho_spline, rdr, rdrho, rhomax, nrhor, nrho,
-                         nz2r, nfrho, nr, nlocal, nall, 300, maxspecial,
+                         nz2r, nfrho, nr, nlocal, nall, max_nbors, maxspecial,
                          cell_size, gpu_split, screen);
 
     EAMFSMF.device->gpu_barrier();
diff --git a/lib/gpu/lal_ellipsoid_extra.h b/lib/gpu/lal_ellipsoid_extra.h
index e6122c7404..1c549ab6a6 100644
--- a/lib/gpu/lal_ellipsoid_extra.h
+++ b/lib/gpu/lal_ellipsoid_extra.h
@@ -32,22 +32,21 @@ _texture_2d( quat_tex,int4);
 #define quat_tex qif
 #endif
 
-#define nbor_info_e(nbor_mem, nbor_stride, t_per_atom, ii, offset,           \
-                    i, numj, stride, nbor_end, nbor_begin)                   \
-    i=nbor_mem[ii];                                                          \
-    nbor_begin=ii+nbor_stride;                                               \
-    numj=nbor_mem[nbor_begin];                                               \
-    nbor_begin+=nbor_stride;                                                 \
-    nbor_end=nbor_begin+fast_mul(nbor_stride,numj);                          \
-    nbor_begin+=fast_mul(offset,nbor_stride);                                \
-    stride=fast_mul(t_per_atom,nbor_stride);
+#define nbor_info_e_ss(nbor_mem, nbor_stride, t_per_atom, ii, offset,        \
+                       i, numj, stride, nbor_end, nbor_begin)                \
+  i=nbor_mem[ii];                                                            \
+  nbor_begin=ii+nbor_stride;                                                 \
+  numj=nbor_mem[nbor_begin];                                                 \
+  nbor_begin+=nbor_stride;                                                   \
+  nbor_end=nbor_begin+fast_mul(nbor_stride,numj);                            \
+  nbor_begin+=fast_mul(offset,nbor_stride);                                  \
+  stride=fast_mul(t_per_atom,nbor_stride);
 
-#if (ARCH < 300)
+#if (SHUFFLE_AVAIL == 0)
 
 #define store_answers_t(f, tor, energy, virial, ii, astride, tid,           \
-                        t_per_atom, offset, eflag, vflag, ans, engv)        \
+                        t_per_atom, offset, eflag, vflag, ans, engv, inum)  \
   if (t_per_atom>1) {                                                       \
-    __local acctyp red_acc[7][BLOCK_PAIR];                                  \
     red_acc[0][tid]=f.x;                                                    \
     red_acc[1][tid]=f.y;                                                    \
     red_acc[2][tid]=f.z;                                                    \
@@ -55,6 +54,7 @@ _texture_2d( quat_tex,int4);
     red_acc[4][tid]=tor.y;                                                  \
     red_acc[5][tid]=tor.z;                                                  \
     for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
+      simdsync();                                                           \
       if (offset < s) {                                                     \
         for (int r=0; r<6; r++)                                             \
           red_acc[r][tid] += red_acc[r][tid+s];                             \
@@ -66,28 +66,39 @@ _texture_2d( quat_tex,int4);
     tor.x=red_acc[3][tid];                                                  \
     tor.y=red_acc[4][tid];                                                  \
     tor.z=red_acc[5][tid];                                                  \
-    if (eflag>0 || vflag>0) {                                               \
-      for (int r=0; r<6; r++)                                               \
-        red_acc[r][tid]=virial[r];                                          \
-      red_acc[6][tid]=energy;                                               \
-      for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
-        if (offset < s) {                                                   \
-          for (int r=0; r<7; r++)                                           \
-            red_acc[r][tid] += red_acc[r][tid+s];                           \
+    if (EVFLAG && (eflag || vflag)) {                                       \
+      if (vflag) {                                                          \
+        simdsync();                                                         \
+        for (int r=0; r<6; r++)                                             \
+          red_acc[r][tid]=virial[r];                                        \
+        for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                     \
+          simdsync();                                                       \
+          if (offset < s) {                                                 \
+            for (int r=0; r<6; r++)                                         \
+              red_acc[r][tid] += red_acc[r][tid+s];                         \
+          }                                                                 \
+        }                                                                   \
+        for (int r=0; r<6; r++)                                             \
+          virial[r]=red_acc[r][tid];                                        \
+      }                                                                     \
+      if (eflag) {                                                          \
+        simdsync();                                                         \
+        red_acc[0][tid]=energy;                                             \
+        for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                     \
+          simdsync();                                                       \
+          if (offset < s) red_acc[0][tid] += red_acc[0][tid+s];             \
         }                                                                   \
       }                                                                     \
-      for (int r=0; r<6; r++)                                               \
-        virial[r]=red_acc[r][tid];                                          \
-      energy=red_acc[6][tid];                                               \
+      energy=red_acc[0][tid];                                               \
     }                                                                       \
   }                                                                         \
-  if (offset==0) {                                                          \
+  if (offset==0 && ii<inum) {                                               \
     __global acctyp *ap1=engv+ii;                                           \
-    if (eflag>0) {                                                          \
+    if (EVFLAG && eflag) {                                                  \
       *ap1=energy*(acctyp)0.5;                                              \
       ap1+=astride;                                                         \
     }                                                                       \
-    if (vflag>0) {                                                          \
+    if (EVFLAG && vflag) {                                                  \
       for (int i=0; i<6; i++) {                                             \
         *ap1=virial[i]*(acctyp)0.5;                                         \
         ap1+=astride;                                                       \
@@ -100,12 +111,12 @@ _texture_2d( quat_tex,int4);
 #define acc_answers(f, energy, virial, ii, inum, tid, t_per_atom, offset,   \
                     eflag, vflag, ans, engv)                                \
   if (t_per_atom>1) {                                                       \
-    __local acctyp red_acc[6][BLOCK_PAIR];                                  \
     red_acc[0][tid]=f.x;                                                    \
     red_acc[1][tid]=f.y;                                                    \
     red_acc[2][tid]=f.z;                                                    \
     red_acc[3][tid]=energy;                                                 \
     for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
+      simdsync();                                                           \
       if (offset < s) {                                                     \
         for (int r=0; r<4; r++)                                             \
           red_acc[r][tid] += red_acc[r][tid+s];                             \
@@ -115,10 +126,11 @@ _texture_2d( quat_tex,int4);
     f.y=red_acc[1][tid];                                                    \
     f.z=red_acc[2][tid];                                                    \
     energy=red_acc[3][tid];                                                 \
-    if (vflag>0) {                                                          \
+    if (EVFLAG && vflag) {                                                  \
       for (int r=0; r<6; r++)                                               \
         red_acc[r][tid]=virial[r];                                          \
       for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
+        simdsync();                                                         \
         if (offset < s) {                                                   \
           for (int r=0; r<6; r++)                                           \
             red_acc[r][tid] += red_acc[r][tid+s];                           \
@@ -128,13 +140,13 @@ _texture_2d( quat_tex,int4);
         virial[r]=red_acc[r][tid];                                          \
     }                                                                       \
   }                                                                         \
-  if (offset==0) {                                                          \
+  if (offset==0 && ii<inum) {                                               \
     engv+=ii;                                                               \
-    if (eflag>0) {                                                          \
+    if (EVFLAG && eflag) {                                                  \
       *engv+=energy*(acctyp)0.5;                                            \
       engv+=inum;                                                           \
     }                                                                       \
-    if (vflag>0) {                                                          \
+    if (EVFLAG && vflag) {                                                  \
       for (int i=0; i<6; i++) {                                             \
         *engv+=virial[i]*(acctyp)0.5;                                       \
         engv+=inum;                                                         \
@@ -150,31 +162,31 @@ _texture_2d( quat_tex,int4);
 #else
 
 #define store_answers_t(f, tor, energy, virial, ii, astride, tid,           \
-                        t_per_atom, offset, eflag, vflag, ans, engv)        \
+                        t_per_atom, offset, eflag, vflag, ans, engv, inum)  \
   if (t_per_atom>1) {                                                       \
     for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-        f.x += shfl_xor(f.x, s, t_per_atom);                                \
-        f.y += shfl_xor(f.y, s, t_per_atom);                                \
-        f.z += shfl_xor(f.z, s, t_per_atom);                                \
-        tor.x += shfl_xor(tor.x, s, t_per_atom);                            \
-        tor.y += shfl_xor(tor.y, s, t_per_atom);                            \
-        tor.z += shfl_xor(tor.z, s, t_per_atom);                            \
-        energy += shfl_xor(energy, s, t_per_atom);                          \
+      f.x += shfl_down(f.x, s, t_per_atom);                                 \
+      f.y += shfl_down(f.y, s, t_per_atom);                                 \
+      f.z += shfl_down(f.z, s, t_per_atom);                                 \
+      tor.x += shfl_down(tor.x, s, t_per_atom);                             \
+      tor.y += shfl_down(tor.y, s, t_per_atom);                             \
+      tor.z += shfl_down(tor.z, s, t_per_atom);                             \
+      if (EVFLAG) energy += shfl_down(energy, s, t_per_atom);               \
     }                                                                       \
-    if (vflag>0) {                                                          \
+    if (EVFLAG && vflag) {                                                  \
       for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
-          for (int r=0; r<6; r++)                                           \
-            virial[r] += shfl_xor(virial[r], s, t_per_atom);                \
+        for (int r=0; r<6; r++)                                             \
+          virial[r] += shfl_down(virial[r], s, t_per_atom);                 \
       }                                                                     \
     }                                                                       \
   }                                                                         \
-  if (offset==0) {                                                          \
+  if (offset==0 && ii<inum) {                                               \
     __global acctyp *ap1=engv+ii;                                           \
-    if (eflag>0) {                                                          \
+    if (EVFLAG && eflag) {                                                  \
       *ap1=energy*(acctyp)0.5;                                              \
       ap1+=astride;                                                         \
     }                                                                       \
-    if (vflag>0) {                                                          \
+    if (EVFLAG && vflag) {                                                  \
       for (int i=0; i<6; i++) {                                             \
         *ap1=virial[i]*(acctyp)0.5;                                         \
         ap1+=astride;                                                       \
@@ -188,25 +200,25 @@ _texture_2d( quat_tex,int4);
                     eflag, vflag, ans, engv)                                \
   if (t_per_atom>1) {                                                       \
     for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-        f.x += shfl_xor(f.x, s, t_per_atom);                                \
-        f.y += shfl_xor(f.y, s, t_per_atom);                                \
-        f.z += shfl_xor(f.z, s, t_per_atom);                                \
-        energy += shfl_xor(energy, s, t_per_atom);                          \
+      f.x += shfl_down(f.x, s, t_per_atom);                                 \
+      f.y += shfl_down(f.y, s, t_per_atom);                                 \
+      f.z += shfl_down(f.z, s, t_per_atom);                                 \
+      if (EVFLAG) energy += shfl_down(energy, s, t_per_atom);               \
     }                                                                       \
-    if (vflag>0) {                                                          \
+    if (EVFLAG && vflag) {                                                  \
       for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
-          for (int r=0; r<6; r++)                                           \
-            virial[r] += shfl_xor(virial[r], s, t_per_atom);                \
+        for (int r=0; r<6; r++)                                             \
+          virial[r] += shfl_down(virial[r], s, t_per_atom);                 \
       }                                                                     \
     }                                                                       \
   }                                                                         \
-  if (offset==0) {                                                          \
+  if (offset==0 && ii<inum) {                                               \
     engv+=ii;                                                               \
-    if (eflag>0) {                                                          \
+    if (EVFLAG && eflag) {                                                  \
       *engv+=energy*(acctyp)0.5;                                            \
       engv+=inum;                                                           \
     }                                                                       \
-    if (vflag>0) {                                                          \
+    if (EVFLAG && vflag) {                                                  \
       for (int i=0; i<6; i++) {                                             \
         *engv+=virial[i]*(acctyp)0.5;                                       \
         engv+=inum;                                                         \
diff --git a/lib/gpu/lal_ellipsoid_nbor.cu b/lib/gpu/lal_ellipsoid_nbor.cu
index 5ad935ba9b..9b9d03914c 100644
--- a/lib/gpu/lal_ellipsoid_nbor.cu
+++ b/lib/gpu/lal_ellipsoid_nbor.cu
@@ -34,7 +34,8 @@ __kernel void kernel_nbor(const __global numtyp4 *restrict x_,
                           __global int *dev_nbor,
                           const int nbor_pitch, const int start, const int inum,
                           const __global int *dev_ij,
-                          const int form_low, const int form_high) {
+                          const int form_low, const int form_high,
+                          const int t_per_atom) {
 
   // ii indexes the two interacting particles in gi
   int ii=GLOBAL_ID_X+start;
@@ -45,12 +46,15 @@ __kernel void kernel_nbor(const __global numtyp4 *restrict x_,
     int numj=dev_ij[nbor];
     nbor+=nbor_pitch;
     int nbor_end=nbor+fast_mul(numj,nbor_pitch);
-    int packed=ii+nbor_pitch+nbor_pitch;
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
     int iw=ix.w;
     int itype=fast_mul(iw,ntypes);
     int newj=0;
+
+    __global int *out_list=dev_nbor+2*nbor_pitch+ii*t_per_atom;
+    const int out_stride=nbor_pitch*t_per_atom-t_per_atom;
+
     for ( ; nbor<nbor_end; nbor+=nbor_pitch) {
       int sj=dev_ij[nbor];
       int j = sj & NEIGHMASK;
@@ -68,9 +72,11 @@ __kernel void kernel_nbor(const __global numtyp4 *restrict x_,
         rsq+=t*t;
 
         if (rsq<cf.x) {
-          dev_nbor[packed]=sj;
-          packed+=nbor_pitch;
+          *out_list=sj;
+          out_list++;
           newj++;
+          if ((newj & (t_per_atom-1))==0)
+            out_list+=out_stride;
         }
       }
     }
@@ -90,7 +96,8 @@ __kernel void kernel_nbor_fast(const __global numtyp4 *restrict x_,
                                const int nbor_pitch, const int start,
                                const int inum,
                                const __global int *dev_ij,
-                               const int form_low, const int form_high) {
+                               const int form_low, const int form_high,
+                               const int t_per_atom) {
 
   int ii=THREAD_ID_X;
   __local int form[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
@@ -108,13 +115,15 @@ __kernel void kernel_nbor_fast(const __global numtyp4 *restrict x_,
     int numj=dev_ij[nbor];
     nbor+=nbor_pitch;
     int nbor_end=nbor+fast_mul(numj,nbor_pitch);
-    int packed=ii+nbor_pitch+nbor_pitch;
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
     int iw=ix.w;
     int itype=fast_mul((int)MAX_SHARED_TYPES,iw);
 
     int newj=0;
+
+    __global int *out_list=dev_nbor+2*nbor_pitch+ii*t_per_atom;
+    const int out_stride=nbor_pitch*t_per_atom-t_per_atom;
     for ( ; nbor<nbor_end; nbor+=nbor_pitch) {
       int sj=dev_ij[nbor];
       int j = sj & NEIGHMASK;
@@ -132,9 +141,11 @@ __kernel void kernel_nbor_fast(const __global numtyp4 *restrict x_,
         rsq+=t*t;
 
         if (rsq<cutsq[mtype]) {
-          dev_nbor[packed]=sj;
-          packed+=nbor_pitch;
+          *out_list=sj;
+          out_list++;
           newj++;
+          if ((newj & (t_per_atom-1))==0)
+            out_list+=out_stride;
         }
       }
     }
diff --git a/lib/gpu/lal_gauss.cpp b/lib/gpu/lal_gauss.cpp
index 2f965758eb..6d8f0f02aa 100644
--- a/lib/gpu/lal_gauss.cpp
+++ b/lib/gpu/lal_gauss.cpp
@@ -122,20 +122,9 @@ double GaussT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void GaussT::loop(const bool _eflag, const bool _vflag) {
+int GaussT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -143,19 +132,20 @@ void GaussT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &gauss1, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &gauss1,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag, &vflag,
                           &ainum, &nbor_pitch, &this->_threads_per_atom);
   } else {
     this->k_pair.set_size(GX,BX);
-    this->k_pair.run(&this->atom->x, &gauss1, &_lj_types, &sp_lj,
+    this->k_pair.run(&this->atom->x, &gauss1, &_lj_types,
                      &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                      &this->ans->force, &this->ans->engv, &eflag, &vflag,
                      &ainum, &nbor_pitch, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class Gauss<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_gauss.cu b/lib/gpu/lal_gauss.cu
index 2192fb39ca..2540b8492f 100644
--- a/lib/gpu/lal_gauss.cu
+++ b/lib/gpu/lal_gauss.cu
@@ -27,7 +27,6 @@ _texture_2d( pos_tex,int4);
 __kernel void k_gauss(const __global numtyp4 *restrict x_,
                       const __global numtyp4 *restrict gauss1,
                       const int lj_types,
-                      const __global numtyp *restrict sp_lj_in,
                       const __global int *dev_nbor,
                       const __global int *dev_packed,
                       __global acctyp4 *restrict ans,
@@ -37,23 +36,20 @@ __kernel void k_gauss(const __global numtyp4 *restrict x_,
   int tid, ii, offset;
   atom_info(t_per_atom,ii,tid,offset);
 
-  __local numtyp sp_lj[4];
-  sp_lj[0]=sp_lj_in[0];
-  sp_lj[1]=sp_lj_in[1];
-  sp_lj[2]=sp_lj_in[2];
-  sp_lj[3]=sp_lj_in[3];
+  int n_stride;
+  local_allocate_store_pair();
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -85,12 +81,12 @@ __kernel void k_gauss(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=-(gauss1[mtype].x*ucl_exp(-gauss1[mtype].y*rsq) -
             gauss1[mtype].w);
           energy+=e; //factor_lj*e;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -101,14 +97,13 @@ __kernel void k_gauss(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
 __kernel void k_gauss_fast(const __global numtyp4 *restrict x_,
                            const __global numtyp4 *restrict gauss1_in,
-                           const __global numtyp *restrict sp_lj_in,
                            const __global int *dev_nbor,
                            const __global int *dev_packed,
                            __global acctyp4 *restrict ans,
@@ -119,26 +114,26 @@ __kernel void k_gauss_fast(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp4 gauss1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
-  __local numtyp sp_lj[4];
-  if (tid<4)
-    sp_lj[tid]=sp_lj_in[tid];
+  int n_stride;
+  local_allocate_store_pair();
+
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     gauss1[tid]=gauss1_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -170,12 +165,12 @@ __kernel void k_gauss_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=-(gauss1[mtype].x*ucl_exp(-gauss1[mtype].y*rsq) -
             gauss1[mtype].w);
           energy+=e; //factor_lj*e;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -186,8 +181,8 @@ __kernel void k_gauss_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
diff --git a/lib/gpu/lal_gauss.h b/lib/gpu/lal_gauss.h
index 1399b82d03..ecb04c49b2 100644
--- a/lib/gpu/lal_gauss.h
+++ b/lib/gpu/lal_gauss.h
@@ -73,7 +73,7 @@ class Gauss : public BaseAtomic<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_gauss_ext.cpp b/lib/gpu/lal_gauss_ext.cpp
index a2804ce3cf..afec2e86f2 100644
--- a/lib/gpu/lal_gauss_ext.cpp
+++ b/lib/gpu/lal_gauss_ext.cpp
@@ -55,7 +55,7 @@ int gauss_gpu_init(const int ntypes, double **cutsq, double **host_a,
   int init_ok=0;
   if (world_me==0)
     init_ok=GLMF.init(ntypes, cutsq, host_a, host_b,
-                       offset, special_lj, inum, nall, 300,
+                       offset, special_lj, inum, nall, max_nbors,
                        maxspecial, cell_size, gpu_split, screen);
 
   GLMF.device->world_barrier();
@@ -73,7 +73,7 @@ int gauss_gpu_init(const int ntypes, double **cutsq, double **host_a,
     }
     if (gpu_rank==i && world_me!=0)
       init_ok=GLMF.init(ntypes, cutsq, host_a, host_b,
-                        offset, special_lj, inum, nall, 300, maxspecial,
+                        offset, special_lj, inum, nall, max_nbors, maxspecial,
                         cell_size, gpu_split, screen);
 
     GLMF.device->gpu_barrier();
diff --git a/lib/gpu/lal_gayberne.cpp b/lib/gpu/lal_gayberne.cpp
index f17fc50f5f..2b1a190e5a 100644
--- a/lib/gpu/lal_gayberne.cpp
+++ b/lib/gpu/lal_gayberne.cpp
@@ -127,7 +127,7 @@ int GayBerneT::init(const int ntypes, const double gamma,
     host_write[i*4+2]=host_shape[i][2];
   }
   UCL_H_Vec<numtyp4> view4;
-  view4.view((numtyp4*)host_write.begin(),shape.numel(),*(this->ucl_device));
+  view4.view(host_write,shape.numel());
   ucl_copy(shape,view4,false);
 
   well.alloc(ntypes,*(this->ucl_device),UCL_READ_ONLY);
@@ -136,7 +136,7 @@ int GayBerneT::init(const int ntypes, const double gamma,
     host_write[i*4+1]=host_well[i][1];
     host_write[i*4+2]=host_well[i][2];
   }
-  view4.view((numtyp4*)host_write.begin(),well.numel(),*(this->ucl_device));
+  view4.view(host_write,well.numel());
   ucl_copy(well,view4,false);
 
   _allocated=true;
@@ -184,19 +184,8 @@ double GayBerneT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void GayBerneT::loop(const bool _eflag, const bool _vflag) {
+int GayBerneT::loop(const int eflag, const int vflag) {
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=0, NGX;
   int stride=this->nbor->nbor_pitch();
   int ainum=this->ans->inum();
@@ -213,8 +202,8 @@ void GayBerneT::loop(const bool _eflag, const bool _vflag) {
       this->time_nbor1.stop();
 
       this->time_ellipsoid.start();
-      this->k_ellipsoid.set_size(GX,BX);
-      this->k_ellipsoid.run(&this->atom->x, &this->atom->quat,
+      this->k_elps_sel->set_size(GX,BX);
+      this->k_elps_sel->run(&this->atom->x, &this->atom->quat,
                             &this->shape, &this->well, &this->gamma_upsilon_mu,
                             &this->sigma_epsilon, &this->_lj_types,
                             &this->lshape, &this->nbor->dev_nbor, &stride,
@@ -230,7 +219,7 @@ void GayBerneT::loop(const bool _eflag, const bool _vflag) {
         this->time_ellipsoid2.stop();
         this->time_lj.start();
         this->time_lj.stop();
-        return;
+        return ainum;
       }
 
       // ------------ SPHERE_ELLIPSE ---------------
@@ -246,8 +235,8 @@ void GayBerneT::loop(const bool _eflag, const bool _vflag) {
       this->time_nbor2.stop();
 
       this->time_ellipsoid2.start();
-      this->k_sphere_ellipsoid.set_size(GX,BX);
-      this->k_sphere_ellipsoid.run(&this->atom->x, &this->atom->quat,
+      this->k_sphere_elps_sel->set_size(GX,BX);
+      this->k_sphere_elps_sel->run(&this->atom->x, &this->atom->quat,
                                    &this->shape,  &this->well,
                                    &this->gamma_upsilon_mu,
                                    &this->sigma_epsilon, &this->_lj_types,
@@ -276,8 +265,8 @@ void GayBerneT::loop(const bool _eflag, const bool _vflag) {
     this->time_lj.start();
     if (this->_last_ellipse<this->ans->inum()) {
       if (this->_shared_types) {
-        this->k_lj_fast.set_size(GX,BX);
-        this->k_lj_fast.run(&this->atom->x, &this->lj1, &this->lj3,
+        this->k_lj_sel->set_size(GX,BX);
+        this->k_lj_sel->run(&this->atom->x, &this->lj1, &this->lj3,
                             &this->gamma_upsilon_mu, &stride,
                             &this->nbor->dev_packed, &this->ans->force,
                             &this->ans->engv, &this->dev_error, &eflag,
@@ -303,8 +292,8 @@ void GayBerneT::loop(const bool _eflag, const bool _vflag) {
                                  ELLIPSE_ELLIPSE,_shared_types,_lj_types);
     this->time_nbor1.stop();
     this->time_ellipsoid.start();
-    this->k_ellipsoid.set_size(GX,BX);
-    this->k_ellipsoid.run(&this->atom->x,  &this->atom->quat,
+    this->k_elps_sel->set_size(GX,BX);
+    this->k_elps_sel->run(&this->atom->x,  &this->atom->quat,
                           &this->shape, &this->well, &this->gamma_upsilon_mu,
                           &this->sigma_epsilon, &this->_lj_types, &this->lshape,
                           &this->nbor->dev_nbor, &stride, &this->ans->force,
@@ -312,6 +301,7 @@ void GayBerneT::loop(const bool _eflag, const bool _vflag) {
                           &eflag, &vflag, &ainum, &this->_threads_per_atom);
     this->time_ellipsoid.stop();
   }
+  return ainum;
 }
 
 template class GayBerne<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_gayberne.cu b/lib/gpu/lal_gayberne.cu
index c9d0353ca8..9267dfd85d 100644
--- a/lib/gpu/lal_gayberne.cu
+++ b/lib/gpu/lal_gayberne.cu
@@ -100,29 +100,27 @@ __kernel void k_gayberne(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_ellipse();
+
   sp_lj[0]=gum[3];
   sp_lj[1]=gum[4];
   sp_lj[2]=gum[5];
   sp_lj[3]=gum[6];
 
-  acctyp energy=(acctyp)0;
-  acctyp4 f;
-  f.x=(acctyp)0;
-  f.y=(acctyp)0;
-  f.z=(acctyp)0;
-  acctyp4 tor;
-  tor.x=(acctyp)0;
-  tor.y=(acctyp)0;
-  tor.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp4 f, tor;
+  f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
+  tor.x=(acctyp)0; tor.y=(acctyp)0; tor.z=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
-    nbor_info_e(dev_nbor,stride,t_per_atom,ii,offset,i,numj,
+    nbor_info_p(dev_nbor,stride,t_per_atom,ii,offset,i,numj,
                 n_stride,nbor_end,nbor);
 
     numtyp4 ix; fetch4(ix,i,pos_tex);
@@ -322,10 +320,10 @@ __kernel void k_gayberne(const __global numtyp4 *restrict x_,
       }
 
       numtyp temp2 = factor_lj*eta*chi;
-      if (eflag>0)
+      if (EVFLAG && eflag)
         energy+=u_r*temp2;
       numtyp temp1 = -eta*u_r*factor_lj;
-      if (vflag>0) {
+      if (EVFLAG && vflag) {
         r12[0]*=-r;
         r12[1]*=-r;
         r12[2]*=-r;
@@ -356,8 +354,8 @@ __kernel void k_gayberne(const __global numtyp4 *restrict x_,
       tor.z+=temp1*tchi[2]+temp2*teta[2]+temp3*tUr[2];
 
     } // for nbor
-    store_answers_t(f,tor,energy,virial,ii,astride,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_t(f,tor,energy,virial,ii,astride,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv,inum);
 }
 
diff --git a/lib/gpu/lal_gayberne.h b/lib/gpu/lal_gayberne.h
index 750c739cec..5cdc6bcd67 100644
--- a/lib/gpu/lal_gayberne.h
+++ b/lib/gpu/lal_gayberne.h
@@ -86,7 +86,7 @@ class GayBerne : public BaseEllipsoid<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_gayberne_lj.cu b/lib/gpu/lal_gayberne_lj.cu
index fdf40720aa..4582f0d411 100644
--- a/lib/gpu/lal_gayberne_lj.cu
+++ b/lib/gpu/lal_gayberne_lj.cu
@@ -17,6 +17,13 @@
 #include "lal_ellipsoid_extra.h"
 #endif
 
+#if (SHUFFLE_AVAIL == 0)
+#define local_allocate_store_ellipse_lj local_allocate_store_ellipse
+#else
+#define local_allocate_store_ellipse_lj()                                   \
+    __local acctyp red_acc[7][BLOCK_ELLIPSE / SIMD_SIZE];
+#endif
+
 __kernel void k_gayberne_sphere_ellipsoid(const __global numtyp4 *restrict x_,
                                           const __global numtyp4 *restrict q,
                                           const __global numtyp4 *restrict shape,
@@ -38,25 +45,26 @@ __kernel void k_gayberne_sphere_ellipsoid(const __global numtyp4 *restrict x_,
   ii+=start;
 
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_ellipse_lj();
+
   sp_lj[0]=gum[3];
   sp_lj[1]=gum[4];
   sp_lj[2]=gum[5];
   sp_lj[3]=gum[6];
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
-  f.x=(acctyp)0;
-  f.y=(acctyp)0;
-  f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
-    nbor_info_e(dev_nbor,stride,t_per_atom,ii,offset,i,numj,
+    nbor_info_p(dev_nbor,stride,t_per_atom,ii,offset,i,numj,
                 n_stride,nbor_end,nbor);
 
     numtyp4 ix; fetch4(ix,i,pos_tex);
@@ -214,10 +222,10 @@ __kernel void k_gayberne_sphere_ellipsoid(const __global numtyp4 *restrict x_,
       }
 
       numtyp temp2 = factor_lj*eta*chi;
-      if (eflag>0)
+      if (EVFLAG && eflag)
         energy+=u_r*temp2;
       numtyp temp1 = -eta*u_r*factor_lj;
-      if (vflag>0) {
+      if (EVFLAG && vflag) {
         r12[0]*=-1;
         r12[1]*=-1;
         r12[2]*=-1;
@@ -239,9 +247,9 @@ __kernel void k_gayberne_sphere_ellipsoid(const __global numtyp4 *restrict x_,
         f.z+=temp1*dchi[2]-temp2*dUr[2];
       }
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
 __kernel void k_gayberne_lj(const __global numtyp4 *restrict x_,
@@ -261,26 +269,27 @@ __kernel void k_gayberne_lj(const __global numtyp4 *restrict x_,
   ii+=start;
 
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_ellipse();
+
   sp_lj[0]=gum[3];
   sp_lj[1]=gum[4];
   sp_lj[2]=gum[5];
   sp_lj[3]=gum[6];
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
-  f.x=(acctyp)0;
-  f.y=(acctyp)0;
-  f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
-    nbor_info_e(dev_ij,stride,t_per_atom,ii,offset,i,numj,
-                n_stride,nbor_end,nbor);
+    nbor_info_e_ss(dev_ij,stride,t_per_atom,ii,offset,i,numj,
+                   n_stride,nbor_end,nbor);
 
     numtyp4 ix; fetch4(ix,i,pos_tex);
     int itype=ix.w;
@@ -312,11 +321,11 @@ __kernel void k_gayberne_lj(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=r6inv*(lj3[ii].x*r6inv-lj3[ii].y);
           energy+=factor_lj*(e-lj3[ii].z);
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -327,9 +336,9 @@ __kernel void k_gayberne_lj(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    acc_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                ans,engv);
   } // if ii
+  acc_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+              ans,engv);
 }
 
 __kernel void k_gayberne_lj_fast(const __global numtyp4 *restrict x_,
@@ -351,31 +360,32 @@ __kernel void k_gayberne_lj_fast(const __global numtyp4 *restrict x_,
   __local numtyp sp_lj[4];
   __local numtyp4 lj1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
+  int n_stride;
+  local_allocate_store_ellipse();
+
   if (tid<4)
     sp_lj[tid]=gum[tid+3];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     lj1[tid]=lj1_in[tid];
-    if (eflag>0)
+    if (EVFLAG && eflag)
       lj3[tid]=lj3_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
-  f.x=(acctyp)0;
-  f.y=(acctyp)0;
-  f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
-    nbor_info_e(dev_ij,stride,t_per_atom,ii,offset,i,numj,
-                n_stride,nbor_end,nbor);
+    nbor_info_e_ss(dev_ij,stride,t_per_atom,ii,offset,i,numj,
+                   n_stride,nbor_end,nbor);
 
     numtyp4 ix; fetch4(ix,i,pos_tex);
     int iw=ix.w;
@@ -406,11 +416,11 @@ __kernel void k_gayberne_lj_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y);
           energy+=factor_lj*(e-lj3[mtype].z);
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -421,8 +431,8 @@ __kernel void k_gayberne_lj_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    acc_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                ans,engv);
   } // if ii
+  acc_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+              ans,engv);
 }
 
diff --git a/lib/gpu/lal_lj.cpp b/lib/gpu/lal_lj.cpp
index 5bd015e364..40fefe28b3 100644
--- a/lib/gpu/lal_lj.cpp
+++ b/lib/gpu/lal_lj.cpp
@@ -51,16 +51,31 @@ int LJT::init(const int ntypes,
                           const int nall, const int max_nbors,
                           const int maxspecial, const double cell_size,
                           const double gpu_split, FILE *_screen) {
+  const int max_shared_types=this->device->max_shared_types();
+
+  int onetype=0;
+  #ifdef USE_OPENCL
+  if (maxspecial==0)
+    for (int i=1; i<ntypes; i++)
+      for (int j=i; j<ntypes; j++)
+        if (host_cutsq[i][j]>0) {
+          if (onetype>0)
+            onetype=-1;
+          else if (onetype==0)
+            onetype=i*max_shared_types+j;
+        }
+  if (onetype<0) onetype=0;
+  #endif
+
   int success;
-  success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,gpu_split,
-                            _screen,lj,"k_lj");
+  success=this->init_atomic(nlocal,nall,max_nbors,maxspecial,cell_size,
+                            gpu_split,_screen,lj,"k_lj",onetype);
   if (success!=0)
     return success;
 
   // If atom type constants fit in shared memory use fast kernel
   int lj_types=ntypes;
   shared_types=false;
-  int max_shared_types=this->device->max_shared_types();
   if (lj_types<=max_shared_types && this->_block_size>=max_shared_types) {
     lj_types=max_shared_types;
     shared_types=true;
@@ -130,20 +145,9 @@ double LJT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void LJT::loop(const bool _eflag, const bool _vflag) {
+int LJT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -151,8 +155,8 @@ void LJT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &lj1, &lj3, &sp_lj,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag,
                           &vflag, &ainum, &nbor_pitch,
@@ -165,6 +169,7 @@ void LJT::loop(const bool _eflag, const bool _vflag) {
                      &ainum, &nbor_pitch, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class LJ<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_lj.cu b/lib/gpu/lal_lj.cu
index 7297a287e6..382cd140d9 100644
--- a/lib/gpu/lal_lj.cu
+++ b/lib/gpu/lal_lj.cu
@@ -38,16 +38,19 @@ __kernel void k_lj(const __global numtyp4 *restrict x_,
   int tid, ii, offset;
   atom_info(t_per_atom,ii,tid,offset);
 
-  acctyp energy=(acctyp)0;
+  int n_stride;
+  local_allocate_store_pair();
+
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int i, numj, nbor, nbor_end;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -81,11 +84,11 @@ __kernel void k_lj(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y);
           energy+=factor_lj*(e-lj3[mtype].z);
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -96,9 +99,9 @@ __kernel void k_lj(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
 __kernel void k_lj_fast(const __global numtyp4 *restrict x_,
@@ -114,6 +117,7 @@ __kernel void k_lj_fast(const __global numtyp4 *restrict x_,
   int tid, ii, offset;
   atom_info(t_per_atom,ii,tid,offset);
 
+  #ifndef ONETYPE
   __local numtyp4 lj1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[4];
@@ -121,38 +125,58 @@ __kernel void k_lj_fast(const __global numtyp4 *restrict x_,
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     lj1[tid]=lj1_in[tid];
-    if (eflag>0)
+    if (EVFLAG && eflag)
       lj3[tid]=lj3_in[tid];
   }
+  __syncthreads();
+  #else
+  const numtyp lj1x=lj1_in[ONETYPE].x;
+  const numtyp lj1y=lj1_in[ONETYPE].y;
+  const numtyp cutsq=lj1_in[ONETYPE].z;
+  numtyp lj3x, lj3y, lj3z;
+  if (EVFLAG && eflag) {
+    lj3x=lj3_in[ONETYPE].x;
+    lj3y=lj3_in[ONETYPE].y;
+    lj3z=lj3_in[ONETYPE].z;
+  }
+  #endif
+
+  int n_stride;
+  local_allocate_store_pair();
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
-
-  __syncthreads();
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int i, numj, nbor, nbor_end;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
+    #ifndef ONETYPE
     int iw=ix.w;
     int itype=fast_mul((int)MAX_SHARED_TYPES,iw);
-
     numtyp factor_lj;
-    for ( ; nbor<nbor_end; nbor+=n_stride) {
+    #endif
 
+    NOUNROLL
+    for ( ; nbor<nbor_end; nbor+=n_stride) {
       int j=dev_packed[nbor];
+      #ifndef ONETYPE
       factor_lj = sp_lj[sbmask(j)];
       j &= NEIGHMASK;
+      #endif
 
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
+      #ifndef ONETYPE
       int mtype=itype+jx.w;
+      numtyp cutsq=lj1[mtype].z;
+      #endif
 
       // Compute r12
       numtyp delx = ix.x-jx.x;
@@ -160,20 +184,37 @@ __kernel void k_lj_fast(const __global numtyp4 *restrict x_,
       numtyp delz = ix.z-jx.z;
       numtyp r2inv = delx*delx+dely*dely+delz*delz;
 
-      if (r2inv<lj1[mtype].z) {
+      if (r2inv<cutsq) {
+        #ifndef ONETYPE
+        numtyp lj1x=lj1[mtype].x;
+        numtyp lj1y=lj1[mtype].y;
+        #endif
+
         r2inv=ucl_recip(r2inv);
         numtyp r6inv = r2inv*r2inv*r2inv;
-        numtyp force = factor_lj*r2inv*r6inv*(lj1[mtype].x*r6inv-lj1[mtype].y);
+        numtyp force = r2inv*r6inv*(lj1x*r6inv-lj1y);
+        #ifndef ONETYPE
+        force*=factor_lj;
+        #endif
 
         f.x+=delx*force;
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
-          numtyp e=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y);
-          energy+=factor_lj*(e-lj3[mtype].z);
+        if (EVFLAG && eflag) {
+          #ifndef ONETYPE
+          numtyp lj3x=lj3[mtype].x;
+          numtyp lj3y=lj3[mtype].y;
+          numtyp lj3z=lj3[mtype].z;
+          #endif
+          numtyp e=r6inv*(lj3x*r6inv-lj3y);
+          #ifndef ONETYPE
+          energy+=factor_lj*(e-lj3z);
+          #else
+          energy+=(e-lj3z);
+          #endif
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -182,10 +223,9 @@ __kernel void k_lj_fast(const __global numtyp4 *restrict x_,
           virial[5] += dely*delz*force;
         }
       }
-
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
diff --git a/lib/gpu/lal_lj.h b/lib/gpu/lal_lj.h
index c6fec0d159..cdf850efd7 100644
--- a/lib/gpu/lal_lj.h
+++ b/lib/gpu/lal_lj.h
@@ -76,7 +76,7 @@ class LJ : public BaseAtomic<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_lj96.cpp b/lib/gpu/lal_lj96.cpp
index 6f74cd0f19..df7dc11558 100644
--- a/lib/gpu/lal_lj96.cpp
+++ b/lib/gpu/lal_lj96.cpp
@@ -113,20 +113,9 @@ double LJ96T::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void LJ96T::loop(const bool _eflag, const bool _vflag) {
+int LJ96T::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -134,8 +123,8 @@ void LJ96T::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &lj1, &lj3, &sp_lj,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag,
                           &vflag, &ainum, &nbor_pitch,
@@ -149,6 +138,7 @@ void LJ96T::loop(const bool _eflag, const bool _vflag) {
                      &nbor_pitch, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class LJ96<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_lj96.cu b/lib/gpu/lal_lj96.cu
index c602e7555e..d1f7e3791f 100644
--- a/lib/gpu/lal_lj96.cu
+++ b/lib/gpu/lal_lj96.cu
@@ -39,22 +39,25 @@ __kernel void k_lj96(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
   sp_lj[3]=sp_lj_in[3];
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -89,11 +92,11 @@ __kernel void k_lj96(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=r6inv*(lj3[mtype].x*r3inv-lj3[mtype].y);
           energy+=factor_lj*(e-lj3[mtype].z);
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -104,9 +107,9 @@ __kernel void k_lj96(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
 __kernel void k_lj96_fast(const __global numtyp4 *restrict x_,
@@ -125,27 +128,30 @@ __kernel void k_lj96_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 lj1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   if (tid<4)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     lj1[tid]=lj1_in[tid];
-    if (eflag>0)
+    if (EVFLAG && eflag)
       lj3[tid]=lj3_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -180,11 +186,11 @@ __kernel void k_lj96_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=r6inv*(lj3[mtype].x*r3inv-lj3[mtype].y);
           energy+=factor_lj*(e-lj3[mtype].z);
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -195,8 +201,8 @@ __kernel void k_lj96_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
diff --git a/lib/gpu/lal_lj96.h b/lib/gpu/lal_lj96.h
index eef6863f37..535e32a580 100644
--- a/lib/gpu/lal_lj96.h
+++ b/lib/gpu/lal_lj96.h
@@ -71,7 +71,7 @@ class LJ96 : public BaseAtomic<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_lj96_ext.cpp b/lib/gpu/lal_lj96_ext.cpp
index f68b35de57..be7ffc5a09 100644
--- a/lib/gpu/lal_lj96_ext.cpp
+++ b/lib/gpu/lal_lj96_ext.cpp
@@ -55,7 +55,7 @@ int lj96_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
   int init_ok=0;
   if (world_me==0)
     init_ok=LJ96MF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3,
-                        host_lj4, offset, special_lj, inum, nall, 300,
+                        host_lj4, offset, special_lj, inum, nall, max_nbors,
                         maxspecial, cell_size, gpu_split, screen);
 
   LJ96MF.device->world_barrier();
@@ -73,7 +73,7 @@ int lj96_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
     }
     if (gpu_rank==i && world_me!=0)
       init_ok=LJ96MF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4,
-                          offset, special_lj, inum,  nall, 300, maxspecial,
+                          offset, special_lj, inum,  nall, max_nbors, maxspecial,
                           cell_size, gpu_split, screen);
 
     LJ96MF.device->gpu_barrier();
diff --git a/lib/gpu/lal_lj_class2_long.cpp b/lib/gpu/lal_lj_class2_long.cpp
index 24b07212ed..31e03a2a82 100644
--- a/lib/gpu/lal_lj_class2_long.cpp
+++ b/lib/gpu/lal_lj_class2_long.cpp
@@ -123,20 +123,9 @@ double LJClass2LongT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void LJClass2LongT::loop(const bool _eflag, const bool _vflag) {
+int LJClass2LongT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -144,8 +133,8 @@ void LJClass2LongT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &lj1, &lj3, &sp_lj,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag,
                           &vflag, &ainum, &nbor_pitch, &this->atom->q,
@@ -161,6 +150,7 @@ void LJClass2LongT::loop(const bool _eflag, const bool _vflag) {
                      &_qqrd2e, &_g_ewald, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class LJClass2Long<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_lj_class2_long.cu b/lib/gpu/lal_lj_class2_long.cu
index 65f0bf993c..5c8a2d46b2 100644
--- a/lib/gpu/lal_lj_class2_long.cu
+++ b/lib/gpu/lal_lj_class2_long.cu
@@ -47,6 +47,9 @@ __kernel void k_lj_class2_long(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
@@ -56,18 +59,18 @@ __kernel void k_lj_class2_long(const __global numtyp4 *restrict x_,
   sp_lj[6]=sp_lj_in[6];
   sp_lj[7]=sp_lj_in[7];
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -123,7 +126,7 @@ __kernel void k_lj_class2_long(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           if (rsq < cut_coulsq)
             e_coul += prefactor*(_erfc-factor_coul);
           if (rsq < lj1[mtype].w) {
@@ -131,7 +134,7 @@ __kernel void k_lj_class2_long(const __global numtyp4 *restrict x_,
             energy+=factor_lj*(e-lj3[mtype].z);
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -142,9 +145,9 @@ __kernel void k_lj_class2_long(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
 __kernel void k_lj_class2_long_fast(const __global numtyp4 *restrict x_,
@@ -168,28 +171,31 @@ __kernel void k_lj_class2_long_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 lj1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   if (tid<8)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     lj1[tid]=lj1_in[tid];
-    if (eflag>0)
+    if (EVFLAG && eflag)
       lj3[tid]=lj3_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -245,7 +251,7 @@ __kernel void k_lj_class2_long_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           if (rsq < cut_coulsq)
             e_coul += prefactor*(_erfc-factor_coul);
           if (rsq < lj1[mtype].w) {
@@ -253,7 +259,7 @@ __kernel void k_lj_class2_long_fast(const __global numtyp4 *restrict x_,
             energy+=factor_lj*(e-lj3[mtype].z);
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -264,8 +270,8 @@ __kernel void k_lj_class2_long_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
diff --git a/lib/gpu/lal_lj_class2_long.h b/lib/gpu/lal_lj_class2_long.h
index eac6451b2e..84e07bf7cd 100644
--- a/lib/gpu/lal_lj_class2_long.h
+++ b/lib/gpu/lal_lj_class2_long.h
@@ -75,7 +75,7 @@ class LJClass2Long : public BaseCharge<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_lj_class2_long_ext.cpp b/lib/gpu/lal_lj_class2_long_ext.cpp
index f669a81189..311b027536 100644
--- a/lib/gpu/lal_lj_class2_long_ext.cpp
+++ b/lib/gpu/lal_lj_class2_long_ext.cpp
@@ -58,7 +58,7 @@ int c2cl_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
   int init_ok=0;
   if (world_me==0)
     init_ok=C2CLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4,
-                        offset, special_lj, inum, nall, 300, maxspecial,
+                        offset, special_lj, inum, nall, max_nbors, maxspecial,
                         cell_size, gpu_split, screen, host_cut_ljsq,
                         host_cut_coulsq, host_special_coul, qqrd2e, g_ewald);
 
@@ -77,7 +77,7 @@ int c2cl_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
     }
     if (gpu_rank==i && world_me!=0)
       init_ok=C2CLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4,
-                          offset, special_lj, inum, nall, 300, maxspecial,
+                          offset, special_lj, inum, nall, max_nbors, maxspecial,
                           cell_size, gpu_split, screen, host_cut_ljsq,
                           host_cut_coulsq, host_special_coul, qqrd2e, g_ewald);
 
diff --git a/lib/gpu/lal_lj_coul.cpp b/lib/gpu/lal_lj_coul.cpp
index 59ce9c5e61..cd8a411a79 100644
--- a/lib/gpu/lal_lj_coul.cpp
+++ b/lib/gpu/lal_lj_coul.cpp
@@ -125,20 +125,9 @@ double LJCoulT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void LJCoulT::loop(const bool _eflag, const bool _vflag) {
+int LJCoulT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -146,8 +135,8 @@ void LJCoulT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &lj1, &lj3, &sp_lj,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag,
                           &vflag, &ainum, &nbor_pitch, &this->atom->q,
@@ -161,6 +150,7 @@ void LJCoulT::loop(const bool _eflag, const bool _vflag) {
                      &cutsq, &_qqrd2e, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class LJCoul<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_lj_coul.cu b/lib/gpu/lal_lj_coul.cu
index afbb972942..c728967bc5 100644
--- a/lib/gpu/lal_lj_coul.cu
+++ b/lib/gpu/lal_lj_coul.cu
@@ -47,6 +47,9 @@ __kernel void k_lj_coul(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
@@ -56,18 +59,18 @@ __kernel void k_lj_coul(const __global numtyp4 *restrict x_,
   sp_lj[6]=sp_lj_in[6];
   sp_lj[7]=sp_lj_in[7];
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -115,14 +118,14 @@ __kernel void k_lj_coul(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           e_coul += forcecoul;
           if (rsq < lj1[mtype].z) {
             numtyp e=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y);
             energy+=factor_lj*(e-lj3[mtype].z);
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -133,9 +136,9 @@ __kernel void k_lj_coul(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
 __kernel void k_lj_coul_fast(const __global numtyp4 *restrict x_,
@@ -158,29 +161,32 @@ __kernel void k_lj_coul_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp cutsq[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   if (tid<8)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     lj1[tid]=lj1_in[tid];
     cutsq[tid]=_cutsq[tid];
-    if (eflag>0)
+    if (EVFLAG && eflag)
       lj3[tid]=lj3_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -228,14 +234,14 @@ __kernel void k_lj_coul_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           e_coul += forcecoul;
           if (rsq < lj1[mtype].z) {
             numtyp e=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y);
             energy+=factor_lj*(e-lj3[mtype].z);
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -246,8 +252,8 @@ __kernel void k_lj_coul_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
diff --git a/lib/gpu/lal_lj_coul.h b/lib/gpu/lal_lj_coul.h
index 0e11162aa5..eb490d5820 100644
--- a/lib/gpu/lal_lj_coul.h
+++ b/lib/gpu/lal_lj_coul.h
@@ -77,7 +77,7 @@ class LJCoul : public BaseCharge<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_lj_coul_debye.cpp b/lib/gpu/lal_lj_coul_debye.cpp
index 556a0a5cd3..78ef1bf3f7 100644
--- a/lib/gpu/lal_lj_coul_debye.cpp
+++ b/lib/gpu/lal_lj_coul_debye.cpp
@@ -127,20 +127,9 @@ double LJCoulDebyeT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void LJCoulDebyeT::loop(const bool _eflag, const bool _vflag) {
+int LJCoulDebyeT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -148,8 +137,8 @@ void LJCoulDebyeT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &lj1, &lj3, &sp_lj,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag, &vflag,
                           &ainum, &nbor_pitch, &this->atom->q, &cutsq,
@@ -163,6 +152,7 @@ void LJCoulDebyeT::loop(const bool _eflag, const bool _vflag) {
                      &_qqrd2e, &_kappa, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class LJCoulDebye<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_lj_coul_debye.cu b/lib/gpu/lal_lj_coul_debye.cu
index 053fbeccc8..1804625649 100644
--- a/lib/gpu/lal_lj_coul_debye.cu
+++ b/lib/gpu/lal_lj_coul_debye.cu
@@ -48,6 +48,9 @@ __kernel void k_lj_debye(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
@@ -57,18 +60,18 @@ __kernel void k_lj_debye(const __global numtyp4 *restrict x_,
   sp_lj[6]=sp_lj_in[6];
   sp_lj[7]=sp_lj_in[7];
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -120,7 +123,7 @@ __kernel void k_lj_debye(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           if (rsq < lj1[mtype].z) {
             numtyp e=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y);
             energy+=factor_lj*(e-lj3[mtype].z);
@@ -129,7 +132,7 @@ __kernel void k_lj_debye(const __global numtyp4 *restrict x_,
             e_coul+=qqrd2e*qtmp*rinv*screening*factor_coul;
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -140,9 +143,9 @@ __kernel void k_lj_debye(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
 __kernel void k_lj_debye_fast(const __global numtyp4 *restrict x_,
@@ -166,29 +169,32 @@ __kernel void k_lj_debye_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp cutsq[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   if (tid<8)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     lj1[tid]=lj1_in[tid];
     cutsq[tid]=_cutsq[tid];
-    if (eflag>0)
+    if (EVFLAG && eflag)
       lj3[tid]=lj3_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -240,7 +246,7 @@ __kernel void k_lj_debye_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           if (rsq < lj1[mtype].z) {
             numtyp e=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y);
             energy+=factor_lj*(e-lj3[mtype].z);
@@ -249,7 +255,7 @@ __kernel void k_lj_debye_fast(const __global numtyp4 *restrict x_,
             e_coul+=qqrd2e*qtmp*rinv*screening*factor_coul;
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -260,8 +266,8 @@ __kernel void k_lj_debye_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
diff --git a/lib/gpu/lal_lj_coul_debye.h b/lib/gpu/lal_lj_coul_debye.h
index 22fcf7234b..19abf32169 100644
--- a/lib/gpu/lal_lj_coul_debye.h
+++ b/lib/gpu/lal_lj_coul_debye.h
@@ -77,7 +77,7 @@ class LJCoulDebye : public BaseCharge<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_lj_coul_debye_ext.cpp b/lib/gpu/lal_lj_coul_debye_ext.cpp
index 95588eb95a..4f81b01457 100644
--- a/lib/gpu/lal_lj_coul_debye_ext.cpp
+++ b/lib/gpu/lal_lj_coul_debye_ext.cpp
@@ -58,7 +58,7 @@ int ljcd_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
   int init_ok=0;
   if (world_me==0)
     init_ok=LJCDMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3,
-                        host_lj4, offset, special_lj, inum, nall, 300,
+                        host_lj4, offset, special_lj, inum, nall, max_nbors,
                         maxspecial, cell_size, gpu_split, screen, host_cut_ljsq,
                         host_cut_coulsq, host_special_coul, qqrd2e, kappa);
 
@@ -77,7 +77,7 @@ int ljcd_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
     }
     if (gpu_rank==i && world_me!=0)
       init_ok=LJCDMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4,
-                          offset, special_lj, inum, nall, 300, maxspecial,
+                          offset, special_lj, inum, nall, max_nbors, maxspecial,
                           cell_size, gpu_split, screen, host_cut_ljsq,
                           host_cut_coulsq, host_special_coul, qqrd2e, kappa);
 
diff --git a/lib/gpu/lal_lj_coul_ext.cpp b/lib/gpu/lal_lj_coul_ext.cpp
index 060088a7cb..5b7f97e630 100644
--- a/lib/gpu/lal_lj_coul_ext.cpp
+++ b/lib/gpu/lal_lj_coul_ext.cpp
@@ -57,7 +57,7 @@ int ljc_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
   int init_ok=0;
   if (world_me==0)
     init_ok=LJCMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3,
-                       host_lj4, offset, special_lj, inum, nall, 300,
+                       host_lj4, offset, special_lj, inum, nall, max_nbors,
                        maxspecial, cell_size, gpu_split, screen, host_cut_ljsq,
                        host_cut_coulsq, host_special_coul, qqrd2e);
 
@@ -76,7 +76,7 @@ int ljc_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
     }
     if (gpu_rank==i && world_me!=0)
       init_ok=LJCMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4,
-                         offset, special_lj, inum, nall, 300, maxspecial,
+                         offset, special_lj, inum, nall, max_nbors, maxspecial,
                          cell_size, gpu_split, screen, host_cut_ljsq,
                          host_cut_coulsq, host_special_coul, qqrd2e);
 
diff --git a/lib/gpu/lal_lj_coul_long.cpp b/lib/gpu/lal_lj_coul_long.cpp
index 66897a4aa7..e6be361abb 100644
--- a/lib/gpu/lal_lj_coul_long.cpp
+++ b/lib/gpu/lal_lj_coul_long.cpp
@@ -140,20 +140,9 @@ double LJCoulLongT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void LJCoulLongT::loop(const bool _eflag, const bool _vflag) {
+int LJCoulLongT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -161,8 +150,8 @@ void LJCoulLongT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &lj1, &lj3, &sp_lj,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag,
                           &vflag, &ainum, &nbor_pitch, &this->atom->q,
@@ -178,6 +167,7 @@ void LJCoulLongT::loop(const bool _eflag, const bool _vflag) {
                      &_qqrd2e, &_g_ewald, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class LJCoulLong<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_lj_coul_long.cu b/lib/gpu/lal_lj_coul_long.cu
index ac3479421f..85af3c3433 100644
--- a/lib/gpu/lal_lj_coul_long.cu
+++ b/lib/gpu/lal_lj_coul_long.cu
@@ -47,6 +47,9 @@ __kernel void k_lj_coul_long(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
@@ -56,18 +59,18 @@ __kernel void k_lj_coul_long(const __global numtyp4 *restrict x_,
   sp_lj[6]=sp_lj_in[6];
   sp_lj[7]=sp_lj_in[7];
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -121,7 +124,7 @@ __kernel void k_lj_coul_long(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           if (rsq < cut_coulsq)
             e_coul += prefactor*(_erfc-factor_coul);
           if (rsq < lj1[mtype].w) {
@@ -129,7 +132,7 @@ __kernel void k_lj_coul_long(const __global numtyp4 *restrict x_,
             energy+=factor_lj*(e-lj3[mtype].z);
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -140,9 +143,9 @@ __kernel void k_lj_coul_long(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
 __kernel void k_lj_coul_long_fast(const __global numtyp4 *restrict x_,
@@ -164,28 +167,31 @@ __kernel void k_lj_coul_long_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 lj1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   if (tid<8)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     lj1[tid]=lj1_in[tid];
-    if (eflag>0)
+    if (EVFLAG && eflag)
       lj3[tid]=lj3_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -239,7 +245,7 @@ __kernel void k_lj_coul_long_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           if (rsq < cut_coulsq)
             e_coul += prefactor*(_erfc-factor_coul);
           if (rsq < lj1[mtype].w) {
@@ -247,7 +253,7 @@ __kernel void k_lj_coul_long_fast(const __global numtyp4 *restrict x_,
             energy+=factor_lj*(e-lj3[mtype].z);
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -258,8 +264,8 @@ __kernel void k_lj_coul_long_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
diff --git a/lib/gpu/lal_lj_coul_long.h b/lib/gpu/lal_lj_coul_long.h
index 8f77671dc0..bc4fce40a5 100644
--- a/lib/gpu/lal_lj_coul_long.h
+++ b/lib/gpu/lal_lj_coul_long.h
@@ -80,7 +80,7 @@ class LJCoulLong : public BaseCharge<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_lj_coul_long_ext.cpp b/lib/gpu/lal_lj_coul_long_ext.cpp
index 33771af53c..6a027bdc7e 100644
--- a/lib/gpu/lal_lj_coul_long_ext.cpp
+++ b/lib/gpu/lal_lj_coul_long_ext.cpp
@@ -58,7 +58,7 @@ int ljcl_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
   int init_ok=0;
   if (world_me==0)
     init_ok=LJCLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4,
-                        offset, special_lj, inum, nall, 300, maxspecial,
+                        offset, special_lj, inum, nall, max_nbors, maxspecial,
                         cell_size, gpu_split, screen, host_cut_ljsq,
                         host_cut_coulsq, host_special_coul, qqrd2e, g_ewald);
 
@@ -77,7 +77,7 @@ int ljcl_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
     }
     if (gpu_rank==i && world_me!=0)
       init_ok=LJCLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4,
-                          offset, special_lj, inum, nall, 300, maxspecial,
+                          offset, special_lj, inum, nall, max_nbors, maxspecial,
                           cell_size, gpu_split, screen, host_cut_ljsq,
                           host_cut_coulsq, host_special_coul, qqrd2e, g_ewald);
 
diff --git a/lib/gpu/lal_lj_coul_msm.cpp b/lib/gpu/lal_lj_coul_msm.cpp
index 9a17d068ec..656736865b 100644
--- a/lib/gpu/lal_lj_coul_msm.cpp
+++ b/lib/gpu/lal_lj_coul_msm.cpp
@@ -157,20 +157,9 @@ double LJCoulMSMT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void LJCoulMSMT::loop(const bool _eflag, const bool _vflag) {
+int LJCoulMSMT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -178,8 +167,8 @@ void LJCoulMSMT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &gcons, &dgcons, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &lj1, &lj3, &gcons, &dgcons, &sp_lj,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag,
                           &vflag, &ainum, &nbor_pitch, &this->atom->q,
@@ -195,6 +184,7 @@ void LJCoulMSMT::loop(const bool _eflag, const bool _vflag) {
                      &_qqrd2e, &_order, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class LJCoulMSM<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_lj_coul_msm.cu b/lib/gpu/lal_lj_coul_msm.cu
index a3c36eed85..39fc723736 100644
--- a/lib/gpu/lal_lj_coul_msm.cu
+++ b/lib/gpu/lal_lj_coul_msm.cu
@@ -28,6 +28,11 @@ _texture( gcons_tex,int2);
 _texture( dgcons_tex,int2);
 #endif
 
+#if (__CUDACC_VER_MAJOR__ >= 11)
+#define gcons_tex gcons
+#define dgcons_tex dgcons
+#endif
+
 #else
 #define pos_tex x_
 #define q_tex q_
@@ -100,6 +105,9 @@ __kernel void k_lj_coul_msm(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
@@ -109,18 +117,18 @@ __kernel void k_lj_coul_msm(const __global numtyp4 *restrict x_,
   sp_lj[6]=sp_lj_in[6];
   sp_lj[7]=sp_lj_in[7];
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -175,7 +183,7 @@ __kernel void k_lj_coul_msm(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           if (rsq < cut_coulsq)
             e_coul += prefactor*(egamma-factor_coul);
           if (rsq < lj1[mtype].w) {
@@ -183,7 +191,7 @@ __kernel void k_lj_coul_msm(const __global numtyp4 *restrict x_,
             energy+=factor_lj*(e-lj3[mtype].z);
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -194,9 +202,9 @@ __kernel void k_lj_coul_msm(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
 __kernel void k_lj_coul_msm_fast(const __global numtyp4 *restrict x_,
@@ -220,28 +228,31 @@ __kernel void k_lj_coul_msm_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 lj1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   if (tid<8)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     lj1[tid]=lj1_in[tid];
-    if (eflag>0)
+    if (EVFLAG && eflag)
       lj3[tid]=lj3_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -296,7 +307,7 @@ __kernel void k_lj_coul_msm_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           if (rsq < cut_coulsq)
             e_coul += prefactor*(egamma-factor_coul);
           if (rsq < lj1[mtype].w) {
@@ -304,7 +315,7 @@ __kernel void k_lj_coul_msm_fast(const __global numtyp4 *restrict x_,
             energy+=factor_lj*(e-lj3[mtype].z);
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -315,8 +326,8 @@ __kernel void k_lj_coul_msm_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
diff --git a/lib/gpu/lal_lj_coul_msm.h b/lib/gpu/lal_lj_coul_msm.h
index 6369ce8cb5..a929848aaf 100644
--- a/lib/gpu/lal_lj_coul_msm.h
+++ b/lib/gpu/lal_lj_coul_msm.h
@@ -80,7 +80,7 @@ class LJCoulMSM : public BaseCharge<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_lj_coul_msm_ext.cpp b/lib/gpu/lal_lj_coul_msm_ext.cpp
index d957cbe376..2d9d77fe77 100644
--- a/lib/gpu/lal_lj_coul_msm_ext.cpp
+++ b/lib/gpu/lal_lj_coul_msm_ext.cpp
@@ -59,7 +59,7 @@ int ljcm_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
   if (world_me==0)
     init_ok=LJCMLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4,
                         host_gcons, host_dgcons, offset,
-                        special_lj, inum, nall, 300, maxspecial,
+                        special_lj, inum, nall, max_nbors, maxspecial,
                         cell_size, gpu_split, screen, host_cut_ljsq,
                         host_cut_coulsq, host_special_coul, order, qqrd2e);
 
@@ -79,7 +79,7 @@ int ljcm_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
     if (gpu_rank==i && world_me!=0)
       init_ok=LJCMLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4,
                           host_gcons, host_dgcons, offset,
-                          special_lj, inum, nall, 300, maxspecial,
+                          special_lj, inum, nall, max_nbors, maxspecial,
                           cell_size, gpu_split, screen, host_cut_ljsq,
                           host_cut_coulsq, host_special_coul, order, qqrd2e);
 
diff --git a/lib/gpu/lal_lj_cubic.cpp b/lib/gpu/lal_lj_cubic.cpp
index f8200ec037..fa5073d409 100644
--- a/lib/gpu/lal_lj_cubic.cpp
+++ b/lib/gpu/lal_lj_cubic.cpp
@@ -119,20 +119,9 @@ double LJCubicT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void LJCubicT::loop(const bool _eflag, const bool _vflag) {
+int LJCubicT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -140,8 +129,8 @@ void LJCubicT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &lj1, &lj2, &lj3, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &lj1, &lj2, &lj3, &sp_lj,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag,
                           &vflag, &ainum, &nbor_pitch,
@@ -154,6 +143,7 @@ void LJCubicT::loop(const bool _eflag, const bool _vflag) {
                      &ainum, &nbor_pitch, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class LJCubic<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_lj_cubic.cu b/lib/gpu/lal_lj_cubic.cu
index f93013fe75..df3398afd7 100644
--- a/lib/gpu/lal_lj_cubic.cu
+++ b/lib/gpu/lal_lj_cubic.cu
@@ -26,10 +26,10 @@ _texture_2d( pos_tex,int4);
 
 // LJ quantities scaled by epsilon and rmin = sigma*2^1/6 (see src/pair_lj_cubic.h)
 
-#define _RT6TWO (numtyp)1.1224621
-#define _PHIS (numtyp)-0.7869823  /* energy at s */
-#define _DPHIDS (numtyp)2.6899009 /* gradient at s */
-#define _A3 (numtyp)27.93357 /* cubic coefficient */
+#define _RT6TWO (numtyp)1.1224620483093730  /* 2^1/6 */
+#define _PHIS (numtyp)-0.7869822485207097   /* energy at s */
+#define _DPHIDS (numtyp)2.6899008972047196  /* gradient at s */
+#define _A3 (numtyp)27.9335700460986445     /* cubic coefficient */
 
 __kernel void k_lj_cubic(const __global numtyp4 *restrict x_,
                          const __global numtyp4 *restrict lj1,
@@ -46,16 +46,19 @@ __kernel void k_lj_cubic(const __global numtyp4 *restrict x_,
   int tid, ii, offset;
   atom_info(t_per_atom,ii,tid,offset);
 
-  acctyp energy=(acctyp)0;
+  int n_stride;
+  local_allocate_store_pair();
+
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int i, numj, nbor, nbor_end;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -98,7 +101,7 @@ __kernel void k_lj_cubic(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e;
           if (rsq <= lj2[mtype].x)
             e = r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y);
@@ -106,7 +109,7 @@ __kernel void k_lj_cubic(const __global numtyp4 *restrict x_,
             e = lj2[mtype].w*(_PHIS + _DPHIDS*t - _A3*t*t*t/6.0);
           energy+=factor_lj*e;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -117,9 +120,9 @@ __kernel void k_lj_cubic(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
 __kernel void k_lj_cubic_fast(const __global numtyp4 *restrict x_,
@@ -140,27 +143,30 @@ __kernel void k_lj_cubic_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 lj2[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp2 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   if (tid<4)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     lj1[tid]=lj1_in[tid];
     lj2[tid]=lj2_in[tid];
-    if (eflag>0)
+    if (EVFLAG && eflag)
       lj3[tid]=lj3_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int i, numj, nbor, nbor_end;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -203,7 +209,7 @@ __kernel void k_lj_cubic_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e;
           if (rsq <= lj2[mtype].x)
             e = r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y);
@@ -211,7 +217,7 @@ __kernel void k_lj_cubic_fast(const __global numtyp4 *restrict x_,
             e = lj2[mtype].w*(_PHIS + _DPHIDS*t - _A3*t*t*t/6.0);
           energy+=factor_lj*e;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -222,8 +228,8 @@ __kernel void k_lj_cubic_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
diff --git a/lib/gpu/lal_lj_cubic.h b/lib/gpu/lal_lj_cubic.h
index 9578ca27e4..a37044b279 100644
--- a/lib/gpu/lal_lj_cubic.h
+++ b/lib/gpu/lal_lj_cubic.h
@@ -73,7 +73,7 @@ class LJCubic : public BaseAtomic<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_lj_cubic_ext.cpp b/lib/gpu/lal_lj_cubic_ext.cpp
index f02ce0f184..2f8ebac37b 100644
--- a/lib/gpu/lal_lj_cubic_ext.cpp
+++ b/lib/gpu/lal_lj_cubic_ext.cpp
@@ -58,7 +58,7 @@ int ljcb_gpu_init(const int ntypes, double **cutsq, double **cut_inner_sq,
   if (world_me==0)
     init_ok=LJCubicLMF.init(ntypes, cutsq, cut_inner_sq, cut_inner, sigma,
                             epsilon, host_lj1, host_lj2, host_lj3, host_lj4,
-                            special_lj, inum, nall, 300, maxspecial,
+                            special_lj, inum, nall, max_nbors, maxspecial,
                             cell_size, gpu_split, screen);
 
   LJCubicLMF.device->world_barrier();
@@ -77,7 +77,7 @@ int ljcb_gpu_init(const int ntypes, double **cutsq, double **cut_inner_sq,
     if (gpu_rank==i && world_me!=0)
       init_ok=LJCubicLMF.init(ntypes, cutsq, cut_inner_sq, cut_inner, sigma,
                               epsilon, host_lj1, host_lj2, host_lj3, host_lj4,
-                              special_lj, inum, nall, 300, maxspecial,
+                              special_lj, inum, nall, max_nbors, maxspecial,
                               cell_size, gpu_split, screen);
 
     LJCubicLMF.device->gpu_barrier();
diff --git a/lib/gpu/lal_lj_dsf.cpp b/lib/gpu/lal_lj_dsf.cpp
index b888f33f00..d41aa13deb 100644
--- a/lib/gpu/lal_lj_dsf.cpp
+++ b/lib/gpu/lal_lj_dsf.cpp
@@ -125,20 +125,9 @@ double LJDSFT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void LJDSFT::loop(const bool _eflag, const bool _vflag) {
+int LJDSFT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -146,8 +135,8 @@ void LJDSFT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &lj1, &lj3, &sp_lj,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag,
                           &vflag, &ainum, &nbor_pitch, &this->atom->q,
@@ -163,6 +152,7 @@ void LJDSFT::loop(const bool _eflag, const bool _vflag) {
                      &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class LJDSF<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_lj_dsf.cu b/lib/gpu/lal_lj_dsf.cu
index c1bb197148..5beedb0bbb 100644
--- a/lib/gpu/lal_lj_dsf.cu
+++ b/lib/gpu/lal_lj_dsf.cu
@@ -50,6 +50,9 @@ __kernel void k_lj_dsf(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
@@ -59,18 +62,18 @@ __kernel void k_lj_dsf(const __global numtyp4 *restrict x_,
   sp_lj[6]=sp_lj_in[6];
   sp_lj[7]=sp_lj_in[7];
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -78,7 +81,7 @@ __kernel void k_lj_dsf(const __global numtyp4 *restrict x_,
     numtyp qtmp; fetch(qtmp,i,q_tex);
     int itype=ix.w;
 
-    if (eflag>0) {
+    if (EVFLAG && eflag) {
       acctyp e_self = -((acctyp)0.5*e_shift + alpha/MY_PIS) *
         qtmp*qtmp*qqrd2e/(acctyp)t_per_atom;
       e_coul += (acctyp)2.0*e_self;
@@ -130,7 +133,7 @@ __kernel void k_lj_dsf(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           if (rsq < cut_coulsq) {
             numtyp e=prefactor*(erfcc-r*e_shift-rsq*f_shift-factor_coul);
             e_coul += e;
@@ -140,7 +143,7 @@ __kernel void k_lj_dsf(const __global numtyp4 *restrict x_,
             energy+=factor_lj*(e-lj3[mtype].z);
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -151,9 +154,9 @@ __kernel void k_lj_dsf(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
 __kernel void k_lj_dsf_fast(const __global numtyp4 *restrict x_,
@@ -176,28 +179,31 @@ __kernel void k_lj_dsf_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 lj1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   if (tid<8)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     lj1[tid]=lj1_in[tid];
-    if (eflag>0)
+    if (EVFLAG && eflag)
       lj3[tid]=lj3_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -206,7 +212,7 @@ __kernel void k_lj_dsf_fast(const __global numtyp4 *restrict x_,
     int iw=ix.w;
     int itype=fast_mul((int)MAX_SHARED_TYPES,iw);
 
-    if (eflag>0) {
+    if (EVFLAG && eflag) {
       acctyp e_self = -((acctyp)0.5*e_shift + alpha/MY_PIS) *
         qtmp*qtmp*qqrd2e/(acctyp)t_per_atom;
       e_coul += (acctyp)2.0*e_self;
@@ -257,7 +263,7 @@ __kernel void k_lj_dsf_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           if (rsq < cut_coulsq) {
             numtyp e=prefactor*(erfcc-r*e_shift-rsq*f_shift-factor_coul);
             e_coul += e;
@@ -267,7 +273,7 @@ __kernel void k_lj_dsf_fast(const __global numtyp4 *restrict x_,
             energy+=factor_lj*(e-lj3[mtype].z);
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -278,8 +284,7 @@ __kernel void k_lj_dsf_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
-
diff --git a/lib/gpu/lal_lj_dsf.h b/lib/gpu/lal_lj_dsf.h
index b176e087db..b303285e9c 100644
--- a/lib/gpu/lal_lj_dsf.h
+++ b/lib/gpu/lal_lj_dsf.h
@@ -77,7 +77,7 @@ class LJDSF : public BaseCharge<numtyp, acctyp> {
  private:
   bool _allocated;
   numtyp _e_shift, _f_shift, _alpha, _cut_coulsq;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_lj_dsf_ext.cpp b/lib/gpu/lal_lj_dsf_ext.cpp
index 6d53896a11..e70059261c 100644
--- a/lib/gpu/lal_lj_dsf_ext.cpp
+++ b/lib/gpu/lal_lj_dsf_ext.cpp
@@ -59,7 +59,7 @@ int ljd_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
   int init_ok=0;
   if (world_me==0)
     init_ok=LJDMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3,
-                       host_lj4, offset, special_lj, inum, nall, 300,
+                       host_lj4, offset, special_lj, inum, nall, max_nbors,
                        maxspecial, cell_size, gpu_split, screen, host_cut_ljsq,
                        host_cut_coulsq, host_special_coul, qqrd2e, e_shift,
                        f_shift, alpha);
@@ -79,7 +79,7 @@ int ljd_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
     }
     if (gpu_rank==i && world_me!=0)
       init_ok=LJDMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4,
-                         offset, special_lj, inum, nall, 300, maxspecial,
+                         offset, special_lj, inum, nall, max_nbors, maxspecial,
                          cell_size, gpu_split, screen, host_cut_ljsq,
                          host_cut_coulsq, host_special_coul, qqrd2e, e_shift,
                          f_shift, alpha);
diff --git a/lib/gpu/lal_lj_expand.cpp b/lib/gpu/lal_lj_expand.cpp
index 1c58cecfae..3d9e526d0c 100644
--- a/lib/gpu/lal_lj_expand.cpp
+++ b/lib/gpu/lal_lj_expand.cpp
@@ -133,20 +133,9 @@ double LJExpandT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void LJExpandT::loop(const bool _eflag, const bool _vflag) {
+int LJExpandT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -154,8 +143,8 @@ void LJExpandT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &lj1, &lj3, &sp_lj,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag,
                           &vflag, &ainum, &nbor_pitch,
@@ -168,6 +157,7 @@ void LJExpandT::loop(const bool _eflag, const bool _vflag) {
                      &ainum, &nbor_pitch, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class LJExpand<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_lj_expand.cu b/lib/gpu/lal_lj_expand.cu
index 46ed9e2a31..2eff2cd89b 100644
--- a/lib/gpu/lal_lj_expand.cu
+++ b/lib/gpu/lal_lj_expand.cu
@@ -41,22 +41,25 @@ __kernel void k_lj_expand(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
   sp_lj[3]=sp_lj_in[3];
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -93,11 +96,11 @@ __kernel void k_lj_expand(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y);
           energy+=factor_lj*(e-lj3[mtype].z);
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -108,9 +111,9 @@ __kernel void k_lj_expand(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
 __kernel void k_lj_expand_fast(const __global numtyp4 *restrict x_,
@@ -129,27 +132,30 @@ __kernel void k_lj_expand_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 lj1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   if (tid<4)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     lj1[tid]=lj1_in[tid];
-    if (eflag>0)
+    if (EVFLAG && eflag)
       lj3[tid]=lj3_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(numtyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -186,11 +192,11 @@ __kernel void k_lj_expand_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y);
           energy+=factor_lj*(e-lj3[mtype].z);
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -201,8 +207,8 @@ __kernel void k_lj_expand_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
diff --git a/lib/gpu/lal_lj_expand.h b/lib/gpu/lal_lj_expand.h
index 2560d166c7..94448a871d 100644
--- a/lib/gpu/lal_lj_expand.h
+++ b/lib/gpu/lal_lj_expand.h
@@ -76,7 +76,7 @@ class LJExpand : public BaseAtomic<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_lj_expand_coul_long.cpp b/lib/gpu/lal_lj_expand_coul_long.cpp
index 3e5e00ef6a..41c2ff6229 100644
--- a/lib/gpu/lal_lj_expand_coul_long.cpp
+++ b/lib/gpu/lal_lj_expand_coul_long.cpp
@@ -140,20 +140,9 @@ double LJExpandCoulLongT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void LJExpandCoulLongT::loop(const bool _eflag, const bool _vflag) {
+int LJExpandCoulLongT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -161,8 +150,8 @@ void LJExpandCoulLongT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &lj1, &lj3, &sp_lj,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag,
                           &vflag, &ainum, &nbor_pitch, &this->atom->q,
@@ -178,6 +167,7 @@ void LJExpandCoulLongT::loop(const bool _eflag, const bool _vflag) {
                      &_qqrd2e, &_g_ewald, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class LJExpandCoulLong<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_lj_expand_coul_long.cu b/lib/gpu/lal_lj_expand_coul_long.cu
index 0f0fe4c2fb..abb3d5ca3f 100644
--- a/lib/gpu/lal_lj_expand_coul_long.cu
+++ b/lib/gpu/lal_lj_expand_coul_long.cu
@@ -47,6 +47,9 @@ __kernel void k_lj_expand_coul_long(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
@@ -56,18 +59,18 @@ __kernel void k_lj_expand_coul_long(const __global numtyp4 *restrict x_,
   sp_lj[6]=sp_lj_in[6];
   sp_lj[7]=sp_lj_in[7];
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -125,7 +128,7 @@ __kernel void k_lj_expand_coul_long(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           if (rsq < cut_coulsq)
             e_coul += prefactor*(_erfc-factor_coul);
           if (rsq < lj1[mtype].w) {
@@ -133,7 +136,7 @@ __kernel void k_lj_expand_coul_long(const __global numtyp4 *restrict x_,
             energy+=factor_lj*(e-lj3[mtype].z);
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -144,9 +147,9 @@ __kernel void k_lj_expand_coul_long(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
 __kernel void k_lj_expand_coul_long_fast(const __global numtyp4 *restrict x_,
@@ -168,6 +171,9 @@ __kernel void k_lj_expand_coul_long_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 lj1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   if (tid<8)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
@@ -175,20 +181,20 @@ __kernel void k_lj_expand_coul_long_fast(const __global numtyp4 *restrict x_,
     lj3[tid]=lj3_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -246,7 +252,7 @@ __kernel void k_lj_expand_coul_long_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           if (rsq < cut_coulsq)
             e_coul += prefactor*(_erfc-factor_coul);
           if (rsq < lj1[mtype].w) {
@@ -254,7 +260,7 @@ __kernel void k_lj_expand_coul_long_fast(const __global numtyp4 *restrict x_,
             energy+=factor_lj*(e-lj3[mtype].z);
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -265,8 +271,8 @@ __kernel void k_lj_expand_coul_long_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
diff --git a/lib/gpu/lal_lj_expand_coul_long.h b/lib/gpu/lal_lj_expand_coul_long.h
index 404a36e5bc..44f7aff3fe 100644
--- a/lib/gpu/lal_lj_expand_coul_long.h
+++ b/lib/gpu/lal_lj_expand_coul_long.h
@@ -80,7 +80,7 @@ class LJExpandCoulLong : public BaseCharge<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_lj_expand_coul_long_ext.cpp b/lib/gpu/lal_lj_expand_coul_long_ext.cpp
index 3ff1bef701..e5506dd7aa 100644
--- a/lib/gpu/lal_lj_expand_coul_long_ext.cpp
+++ b/lib/gpu/lal_lj_expand_coul_long_ext.cpp
@@ -58,7 +58,7 @@ int ljecl_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
   int init_ok=0;
   if (world_me==0)
     init_ok=LJECLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4,
-                        offset, shift, special_lj, inum, nall, 300, maxspecial,
+                        offset, shift, special_lj, inum, nall, max_nbors, maxspecial,
                         cell_size, gpu_split, screen, host_cut_ljsq,
                         host_cut_coulsq, host_special_coul, qqrd2e, g_ewald);
 
@@ -77,7 +77,7 @@ int ljecl_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
     }
     if (gpu_rank==i && world_me!=0)
       init_ok=LJECLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4,
-                          offset, shift, special_lj, inum, nall, 300, maxspecial,
+                          offset, shift, special_lj, inum, nall, max_nbors, maxspecial,
                           cell_size, gpu_split, screen, host_cut_ljsq,
                           host_cut_coulsq, host_special_coul, qqrd2e, g_ewald);
 
diff --git a/lib/gpu/lal_lj_expand_ext.cpp b/lib/gpu/lal_lj_expand_ext.cpp
index 603e425d3f..02decf2712 100644
--- a/lib/gpu/lal_lj_expand_ext.cpp
+++ b/lib/gpu/lal_lj_expand_ext.cpp
@@ -56,7 +56,7 @@ int lje_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
   int init_ok=0;
   if (world_me==0)
     init_ok=LJEMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3,
-                       host_lj4, offset, shift, special_lj, inum, nall, 300,
+                       host_lj4, offset, shift, special_lj, inum, nall, max_nbors,
                        maxspecial, cell_size, gpu_split, screen);
 
   LJEMF.device->world_barrier();
@@ -74,7 +74,7 @@ int lje_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
     }
     if (gpu_rank==i && world_me!=0)
       init_ok=LJEMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4,
-                         offset, shift, special_lj, inum, nall, 300, maxspecial,
+                         offset, shift, special_lj, inum, nall, max_nbors, maxspecial,
                          cell_size, gpu_split,screen);
 
     LJEMF.device->world_barrier();
diff --git a/lib/gpu/lal_lj_ext.cpp b/lib/gpu/lal_lj_ext.cpp
index 124cf46c8c..fa00fc4f64 100644
--- a/lib/gpu/lal_lj_ext.cpp
+++ b/lib/gpu/lal_lj_ext.cpp
@@ -55,7 +55,7 @@ int ljl_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
   int init_ok=0;
   if (world_me==0)
     init_ok=LJLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3,
-                       host_lj4, offset, special_lj, inum, nall, 300,
+                       host_lj4, offset, special_lj, inum, nall, max_nbors,
                        maxspecial, cell_size, gpu_split, screen);
 
   LJLMF.device->world_barrier();
@@ -73,7 +73,7 @@ int ljl_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
     }
     if (gpu_rank==i && world_me!=0)
       init_ok=LJLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4,
-                         offset, special_lj, inum, nall, 300, maxspecial,
+                         offset, special_lj, inum, nall, max_nbors, maxspecial,
                          cell_size, gpu_split, screen);
 
     LJLMF.device->gpu_barrier();
diff --git a/lib/gpu/lal_lj_gromacs.cpp b/lib/gpu/lal_lj_gromacs.cpp
index 0563151ddd..8a385ece6b 100644
--- a/lib/gpu/lal_lj_gromacs.cpp
+++ b/lib/gpu/lal_lj_gromacs.cpp
@@ -121,20 +121,9 @@ double LJGROMACST::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void LJGROMACST::loop(const bool _eflag, const bool _vflag) {
+int LJGROMACST::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -142,8 +131,8 @@ void LJGROMACST::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &ljsw,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &lj1, &lj3, &ljsw,
                           &sp_lj, &this->nbor->dev_nbor,
                           &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv,
@@ -159,6 +148,7 @@ void LJGROMACST::loop(const bool _eflag, const bool _vflag) {
                      &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class LJGROMACS<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_lj_gromacs.cu b/lib/gpu/lal_lj_gromacs.cu
index 21381bef30..4117cc1440 100644
--- a/lib/gpu/lal_lj_gromacs.cu
+++ b/lib/gpu/lal_lj_gromacs.cu
@@ -42,21 +42,24 @@ __kernel void k_lj_gromacs(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
   sp_lj[3]=sp_lj_in[3];
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int i, numj, nbor, nbor_end;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -99,7 +102,7 @@ __kernel void k_lj_gromacs(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y);
           e += lj3[mtype].w;
           if (rsq > lj1[mtype].w) {
@@ -108,7 +111,7 @@ __kernel void k_lj_gromacs(const __global numtyp4 *restrict x_,
           }
           energy+=factor_lj*e;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -119,9 +122,9 @@ __kernel void k_lj_gromacs(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                  vflag,ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                vflag,ans,engv);
 }
 
 __kernel void k_lj_gromacs_fast(const __global numtyp4 *restrict x_,
@@ -142,6 +145,9 @@ __kernel void k_lj_gromacs_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp4 ljsw[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   if (tid<4)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
@@ -150,18 +156,18 @@ __kernel void k_lj_gromacs_fast(const __global numtyp4 *restrict x_,
     ljsw[tid]=ljsw_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int i, numj, nbor, nbor_end;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -204,7 +210,7 @@ __kernel void k_lj_gromacs_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y);
           e += lj3[mtype].w;
           if (rsq > lj1[mtype].w) {
@@ -213,7 +219,7 @@ __kernel void k_lj_gromacs_fast(const __global numtyp4 *restrict x_,
           }
           energy+=factor_lj*e;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -224,8 +230,7 @@ __kernel void k_lj_gromacs_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                  vflag,ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                vflag,ans,engv);
 }
-
diff --git a/lib/gpu/lal_lj_gromacs.h b/lib/gpu/lal_lj_gromacs.h
index 3dec13c6d7..8fedaf07a1 100644
--- a/lib/gpu/lal_lj_gromacs.h
+++ b/lib/gpu/lal_lj_gromacs.h
@@ -76,7 +76,7 @@ class LJGROMACS : public BaseAtomic<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_lj_gromacs_ext.cpp b/lib/gpu/lal_lj_gromacs_ext.cpp
index 99d32ab09a..19d1d12513 100644
--- a/lib/gpu/lal_lj_gromacs_ext.cpp
+++ b/lib/gpu/lal_lj_gromacs_ext.cpp
@@ -58,7 +58,7 @@ int ljgrm_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
   int init_ok=0;
   if (world_me==0)
     LJGRMMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4,
-                 special_lj, inum, nall, 300, maxspecial, cell_size,
+                 special_lj, inum, nall, max_nbors, maxspecial, cell_size,
                  gpu_split, screen, host_ljsw1, host_ljsw2, host_ljsw3,
                  host_ljsw4, host_ljsw5, cut_inner, cut_inner_sq);
 
@@ -77,7 +77,7 @@ int ljgrm_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
     }
     if (gpu_rank==i && world_me!=0)
       init_ok=LJGRMMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4,
-                           special_lj, inum, nall, 300, maxspecial, cell_size,
+                           special_lj, inum, nall, max_nbors, maxspecial, cell_size,
                            gpu_split, screen, host_ljsw1, host_ljsw2, host_ljsw3,
                            host_ljsw4, host_ljsw5, cut_inner, cut_inner_sq);
 
diff --git a/lib/gpu/lal_lj_sdk.cpp b/lib/gpu/lal_lj_sdk.cpp
index c6a282576c..0da094c953 100644
--- a/lib/gpu/lal_lj_sdk.cpp
+++ b/lib/gpu/lal_lj_sdk.cpp
@@ -113,20 +113,9 @@ double CGCMMT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void CGCMMT::loop(const bool _eflag, const bool _vflag) {
+int CGCMMT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -134,8 +123,8 @@ void CGCMMT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &lj1, &lj3, &sp_lj,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag,
                           &vflag, &ainum, &nbor_pitch,
@@ -149,6 +138,7 @@ void CGCMMT::loop(const bool _eflag, const bool _vflag) {
                      &nbor_pitch, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class CGCMM<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_lj_sdk.cu b/lib/gpu/lal_lj_sdk.cu
index 249b29a4b2..1bd9a93d5e 100644
--- a/lib/gpu/lal_lj_sdk.cu
+++ b/lib/gpu/lal_lj_sdk.cu
@@ -39,22 +39,25 @@ __kernel void k_lj_sdk(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
   sp_lj[3]=sp_lj_in[3];
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -97,10 +100,10 @@ __kernel void k_lj_sdk(const __global numtyp4 *restrict x_,
         f.x+=delx*force;
         f.y+=dely*force;
         f.z+=delz*force;
-        if (eflag>0)
+        if (EVFLAG && eflag)
           energy += factor_lj*inv1*(lj3[mtype].x*inv2-lj3[mtype].y)-
                     lj3[mtype].z;
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -111,9 +114,9 @@ __kernel void k_lj_sdk(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
 __kernel void k_lj_sdk_fast(const __global numtyp4 *restrict x_,
@@ -132,27 +135,30 @@ __kernel void k_lj_sdk_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 lj1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   if (tid<4)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     lj1[tid]=lj1_in[tid];
-    if (eflag>0)
+    if (EVFLAG && eflag)
       lj3[tid]=lj3_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -195,10 +201,10 @@ __kernel void k_lj_sdk_fast(const __global numtyp4 *restrict x_,
         f.x+=delx*force;
         f.y+=dely*force;
         f.z+=delz*force;
-        if (eflag>0)
+        if (EVFLAG && eflag)
           energy += factor_lj*inv1*(lj3[mtype].x*inv2-lj3[mtype].y)-
                     lj3[mtype].z;
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -209,8 +215,7 @@ __kernel void k_lj_sdk_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
-
diff --git a/lib/gpu/lal_lj_sdk.h b/lib/gpu/lal_lj_sdk.h
index fc50756a3f..043bafdda8 100644
--- a/lib/gpu/lal_lj_sdk.h
+++ b/lib/gpu/lal_lj_sdk.h
@@ -71,7 +71,7 @@ class CGCMM : public BaseAtomic<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_lj_sdk_ext.cpp b/lib/gpu/lal_lj_sdk_ext.cpp
index de0c5fef4f..4497233861 100644
--- a/lib/gpu/lal_lj_sdk_ext.cpp
+++ b/lib/gpu/lal_lj_sdk_ext.cpp
@@ -56,7 +56,7 @@ int sdk_gpu_init(const int ntypes, double **cutsq, int **cg_types,
   int init_ok=0;
   if (world_me==0)
     init_ok=CMMMF.init(ntypes,cutsq,cg_types,host_lj1,host_lj2,host_lj3,
-                       host_lj4, offset, special_lj, inum, nall, 300,
+                       host_lj4, offset, special_lj, inum, nall, max_nbors,
                        maxspecial, cell_size, gpu_split, screen);
 
   CMMMF.device->world_barrier();
@@ -74,7 +74,7 @@ int sdk_gpu_init(const int ntypes, double **cutsq, int **cg_types,
     }
     if (gpu_rank==i && world_me!=0)
       init_ok=CMMMF.init(ntypes,cutsq,cg_types,host_lj1,host_lj2,host_lj3,
-                         host_lj4, offset, special_lj, inum, nall, 300,
+                         host_lj4, offset, special_lj, inum, nall, max_nbors,
                          maxspecial, cell_size, gpu_split, screen);
 
     CMMMF.device->gpu_barrier();
diff --git a/lib/gpu/lal_lj_sdk_long.cpp b/lib/gpu/lal_lj_sdk_long.cpp
index 74dbfc40e3..d78e8d84da 100644
--- a/lib/gpu/lal_lj_sdk_long.cpp
+++ b/lib/gpu/lal_lj_sdk_long.cpp
@@ -124,20 +124,9 @@ double CGCMMLongT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void CGCMMLongT::loop(const bool _eflag, const bool _vflag) {
+int CGCMMLongT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -145,8 +134,8 @@ void CGCMMLongT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &lj1, &lj3, &sp_lj,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag,
                           &vflag, &ainum, &nbor_pitch, &this->atom->q,
@@ -161,6 +150,7 @@ void CGCMMLongT::loop(const bool _eflag, const bool _vflag) {
                      &_qqrd2e, &_g_ewald, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class CGCMMLong<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_lj_sdk_long.cu b/lib/gpu/lal_lj_sdk_long.cu
index 6dd1829c71..3972ed2076 100644
--- a/lib/gpu/lal_lj_sdk_long.cu
+++ b/lib/gpu/lal_lj_sdk_long.cu
@@ -47,6 +47,9 @@ __kernel void k_lj_sdk_long(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
@@ -56,18 +59,18 @@ __kernel void k_lj_sdk_long(const __global numtyp4 *restrict x_,
   sp_lj[6]=sp_lj_in[6];
   sp_lj[7]=sp_lj_in[7];
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -130,7 +133,7 @@ __kernel void k_lj_sdk_long(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           if (rsq < cut_coulsq)
             e_coul += prefactor*(_erfc-factor_coul);
           if (rsq < lj1[mtype].y) {
@@ -138,7 +141,7 @@ __kernel void k_lj_sdk_long(const __global numtyp4 *restrict x_,
                       lj3[mtype].w;
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -149,9 +152,9 @@ __kernel void k_lj_sdk_long(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
 __kernel void k_lj_sdk_long_fast(const __global numtyp4 *restrict x_,
@@ -173,6 +176,9 @@ __kernel void k_lj_sdk_long_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 lj1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   if (tid<8)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
@@ -180,20 +186,20 @@ __kernel void k_lj_sdk_long_fast(const __global numtyp4 *restrict x_,
     lj3[tid]=lj3_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
-  acctyp e_coul=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    e_coul=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -256,7 +262,7 @@ __kernel void k_lj_sdk_long_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           if (rsq < cut_coulsq)
             e_coul += prefactor*(_erfc-factor_coul);
           if (rsq < lj1[mtype].y) {
@@ -264,7 +270,7 @@ __kernel void k_lj_sdk_long_fast(const __global numtyp4 *restrict x_,
                       lj3[mtype].w;
           }
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -275,8 +281,7 @@ __kernel void k_lj_sdk_long_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
-
diff --git a/lib/gpu/lal_lj_sdk_long.h b/lib/gpu/lal_lj_sdk_long.h
index 608488bd30..102b007b59 100644
--- a/lib/gpu/lal_lj_sdk_long.h
+++ b/lib/gpu/lal_lj_sdk_long.h
@@ -75,7 +75,7 @@ class CGCMMLong : public BaseCharge<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_lj_sdk_long_ext.cpp b/lib/gpu/lal_lj_sdk_long_ext.cpp
index f293487282..3170ac8b52 100644
--- a/lib/gpu/lal_lj_sdk_long_ext.cpp
+++ b/lib/gpu/lal_lj_sdk_long_ext.cpp
@@ -58,7 +58,7 @@ int sdkl_gpu_init(const int ntypes, double **cutsq, int **cg_type,
   int init_ok=0;
   if (world_me==0)
     init_ok=CMMLMF.init(ntypes, cutsq, cg_type, host_lj1, host_lj2, host_lj3,
-                        host_lj4, offset, special_lj, inum, nall, 300,
+                        host_lj4, offset, special_lj, inum, nall, max_nbors,
                         maxspecial, cell_size, gpu_split, screen, host_cut_ljsq,
                         host_cut_coulsq, host_special_coul, qqrd2e,g_ewald);
 
@@ -77,7 +77,7 @@ int sdkl_gpu_init(const int ntypes, double **cutsq, int **cg_type,
     }
     if (gpu_rank==i && world_me!=0)
       init_ok=CMMLMF.init(ntypes, cutsq, cg_type, host_lj1, host_lj2, host_lj3,
-                          host_lj4, offset, special_lj, inum,  nall, 300,
+                          host_lj4, offset, special_lj, inum,  nall, max_nbors,
                           maxspecial, cell_size, gpu_split, screen,
                           host_cut_ljsq, host_cut_coulsq, host_special_coul,
                           qqrd2e, g_ewald);
diff --git a/lib/gpu/lal_lj_tip4p_long.cpp b/lib/gpu/lal_lj_tip4p_long.cpp
index 1f3b32248c..66477d1fb4 100644
--- a/lib/gpu/lal_lj_tip4p_long.cpp
+++ b/lib/gpu/lal_lj_tip4p_long.cpp
@@ -65,6 +65,12 @@ int LJTIP4PLongT::init(const int ntypes,
   k_pair_distrib.set_function(*this->pair_program,"k_lj_tip4p_long_distrib");
   k_pair_reneigh.set_function(*this->pair_program,"k_lj_tip4p_reneigh");
   k_pair_newsite.set_function(*this->pair_program,"k_lj_tip4p_newsite");
+  #if defined(LAL_OCL_EV_JIT)
+  k_pair_distrib_noev.set_function(*this->pair_program_noev,
+                                   "k_lj_tip4p_long_distrib");
+  #else
+  k_pair_dt_sel = &k_pair_distrib;
+  #endif
 
   TypeH = tH;
   TypeO = tO;
@@ -151,6 +157,9 @@ void LJTIP4PLongT::clear() {
   k_pair_distrib.clear();
   k_pair_reneigh.clear();
   k_pair_newsite.clear();
+  #if defined(LAL_OCL_EV_JIT)
+  k_pair_distrib_noev.clear();
+  #endif
 
   this->clear_atomic();
 }
@@ -164,19 +173,9 @@ double LJTIP4PLongT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void LJTIP4PLongT::loop(const bool _eflag, const bool _vflag) {
+int LJTIP4PLongT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
 
   int ainum=this->ans->inum();
   const int nall = this->atom->nall();
@@ -210,8 +209,8 @@ void LJTIP4PLongT::loop(const bool _eflag, const bool _vflag) {
   this->ansO.zero();
   this->device->gpu->sync();
   if(shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &lj1, &lj3, &_lj_types, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &lj1, &lj3, &_lj_types, &sp_lj,
           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
           &this->ans->force, &this->ans->engv, &eflag, &vflag,
           &ainum, &nbor_pitch, &this->_threads_per_atom,
@@ -228,12 +227,19 @@ void LJTIP4PLongT::loop(const bool _eflag, const bool _vflag) {
           &this->atom->q, &cutsq, &_qqrd2e, &_g_ewald,
           &cut_coulsq, &cut_coulsqplus, &this->ansO);
   }
+  #if defined(LAL_OCL_EV_JIT)
+  if (eflag || vflag) k_pair_dt_sel = &k_pair_distrib;
+  else k_pair_dt_sel = &k_pair_distrib_noev;
+  #endif
+
   GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/BX));
-  this->k_pair_distrib.set_size(GX,BX);
-  this->k_pair_distrib.run(&this->atom->x, &this->ans->force, &this->ans->engv,
-      &eflag, &vflag, &ainum, &nbor_pitch, &this->_threads_per_atom,
-      &hneight, &m, &TypeO, &TypeH, &alpha,&this->atom->q,  &this->ansO);
+  k_pair_dt_sel->set_size(GX,BX);
+  k_pair_dt_sel->run(&this->atom->x, &this->ans->force, &this->ans->engv,
+                     &eflag, &vflag, &ainum, &nbor_pitch,
+                     &this->_threads_per_atom, &hneight, &m, &TypeO, &TypeH,
+                     &alpha,&this->atom->q,  &this->ansO);
   this->time_pair.stop();
+  return GX;
 }
 
 
@@ -269,22 +275,26 @@ void LJTIP4PLongT::copy_relations_data(int n, tagint *tag, int *map_array,
   }
 }
 
-
-
-
 // ---------------------------------------------------------------------------
 // Copy nbor list from host if necessary and then calculate forces, virials,..
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
 void LJTIP4PLongT::compute(const int f_ago, const int inum_full,
-                               const int nall, double **host_x, int *host_type,
-                               int *ilist, int *numj, int **firstneigh,
-                               const bool eflag, const bool vflag,
-                               const bool eatom, const bool vatom,
-                               int &host_start, const double cpu_time,
-                               bool &success, double *host_q,
-                               const int nlocal, double *boxlo, double *prd) {
+                           const int nall, double **host_x, int *host_type,
+                           int *ilist, int *numj, int **firstneigh,
+                           const bool eflag_in, const bool vflag_in,
+                           const bool eatom, const bool vatom,
+                           int &host_start, const double cpu_time,
+                           bool &success, double *host_q,
+                           const int nlocal, double *boxlo, double *prd) {
   this->acc_timers();
+  int eflag, vflag;
+  if (eflag_in) eflag=2;
+  else eflag=0;
+  if (vflag_in) vflag=2;
+  else vflag=0;
+
+  this->set_kernel(eflag,vflag);
   if (inum_full==0) {
     host_start=0;
     // Make sure textures are correct if realloc by a different hybrid style
@@ -315,7 +325,7 @@ void LJTIP4PLongT::compute(const int f_ago, const int inum_full,
 
   t_ago = ago;
   loop(eflag,vflag);
-  this->ans->copy_answers(eflag,vflag,eatom,vatom,ilist);
+  this->ans->copy_answers(eflag_in,vflag_in,eatom,vatom,ilist,inum);
   this->device->add_ans_object(this->ans);
   this->hd_balancer.stop_timer();
 }
@@ -325,16 +335,23 @@ void LJTIP4PLongT::compute(const int f_ago, const int inum_full,
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
 int** LJTIP4PLongT::compute(const int ago, const int inum_full,
-                                const int nall, double **host_x, int *host_type,
-                                double *sublo, double *subhi, tagint *tag,
-                                int *map_array, int map_size, int *sametag, int max_same,
-                                int **nspecial, tagint **special, const bool eflag,
-                                const bool vflag, const bool eatom,
-                                const bool vatom, int &host_start,
-                                int **ilist, int **jnum,
-                                const double cpu_time, bool &success,
-                                double *host_q, double *boxlo, double *prd) {
+                            const int nall, double **host_x, int *host_type,
+                            double *sublo, double *subhi, tagint *tag,
+                            int *map_array, int map_size, int *sametag,
+                            int max_same, int **nspecial, tagint **special,
+                            const bool eflag_in, const bool vflag_in,
+                            const bool eatom, const bool vatom,
+                            int &host_start, int **ilist, int **jnum,
+                            const double cpu_time, bool &success,
+                            double *host_q, double *boxlo, double *prd) {
   this->acc_timers();
+  int eflag, vflag;
+  if (eflag_in) eflag=2;
+  else eflag=0;
+  if (vflag_in) vflag=2;
+  else vflag=0;
+
+  this->set_kernel(eflag,vflag);
   if (inum_full==0) {
     host_start=0;
     // Make sure textures are correct if realloc by a different hybrid style
@@ -373,7 +390,7 @@ int** LJTIP4PLongT::compute(const int ago, const int inum_full,
 
   t_ago = ago;
   loop(eflag,vflag);
-  this->ans->copy_answers(eflag,vflag,eatom,vatom);
+  this->ans->copy_answers(eflag_in,vflag_in,eatom,vatom,inum);
   this->device->add_ans_object(this->ans);
   this->hd_balancer.stop_timer();
 
diff --git a/lib/gpu/lal_lj_tip4p_long.cu b/lib/gpu/lal_lj_tip4p_long.cu
index 782ae43662..bd900d9244 100644
--- a/lib/gpu/lal_lj_tip4p_long.cu
+++ b/lib/gpu/lal_lj_tip4p_long.cu
@@ -129,7 +129,7 @@ __kernel void k_lj_tip4p_long_distrib(const __global numtyp4 *restrict x_,
         f.x += fM.x * (acctyp)0.5 * alpha;
         f.y += fM.y * (acctyp)0.5 * alpha;
         f.z += fM.z * (acctyp)0.5 * alpha;
-        if (vflag > 0) {
+        if (EVFLAG && vflag) {
           vM = ansO[inum  +iO];
           engv[inum*engv_iter + i] += vM.x * (acctyp)0.5 * alpha; engv_iter++;
           engv[inum*engv_iter + i] += vM.y * (acctyp)0.5 * alpha; engv_iter++;
@@ -147,13 +147,13 @@ __kernel void k_lj_tip4p_long_distrib(const __global numtyp4 *restrict x_,
       f.x += fM.x * (acctyp)(1 - alpha);
       f.y += fM.y * (acctyp)(1 - alpha);
       f.z += fM.z * (acctyp)(1 - alpha);
-      if (eflag > 0) {
+      if (EVFLAG && eflag) {
         eM = engv[i+inum];
         engv[inum+i] = eM*(acctyp)(1 - alpha);
         if (iH1 < inum) engv[inum+iH1] += eM * (acctyp)0.5 * alpha;
         if (iH2 < inum) engv[inum+iH2] += eM * (acctyp)0.5 * alpha;
       }
-      if (vflag > 0) {
+      if (EVFLAG && vflag) {
         vM = ansO[inum   + i];
         engv[inum*engv_iter + i] += vM.x * (acctyp)(1 - alpha); engv_iter++;
         engv[inum*engv_iter + i] += vM.y * (acctyp)(1 - alpha); engv_iter++;
@@ -276,22 +276,27 @@ __kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_,
   int tid, ii, offset;
   atom_info(t_per_atom,ii,tid,offset);
 
-  acctyp energy = (acctyp)0;
-  acctyp e_coul = (acctyp)0;
+  int n_stride;
+  local_allocate_store_charge();
+
   acctyp4 f, fO;
   f.x=(acctyp)0;  f.y=(acctyp)0;  f.z=(acctyp)0;
   fO.x=(acctyp)0; fO.y=(acctyp)0; fO.z=(acctyp)0;
-  acctyp virial[6],vO[6];
-  for (int i=0; i<6; i++) {
-    virial[i]=(acctyp)0;
-    vO[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6], vO[6];
+  if (EVFLAG) {
+    energy = (acctyp)0;
+    e_coul = (acctyp)0;
+    for (int i=0; i<6; i++) {
+      virial[i]=(acctyp)0;
+      vO[i]=(acctyp)0;
+    }
   }
 
+  int i;
   if (ii<inum) {
-    int i, numj, nbor, nbor_end;
-    __local int n_stride;
+    int numj, nbor, nbor_end;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
-        n_stride,nbor_end,nbor);
+              n_stride,nbor_end,nbor);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
     numtyp qtmp; fetch(qtmp,i,q_tex);
@@ -343,11 +348,11 @@ __kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_,
         f.y += dely*forcelj;
         f.z += delz*forcelj;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e = r6inv * (lj3[mtype].x*r6inv-lj3[mtype].y);
           energy += factor_lj * (e - lj3[mtype].z);
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*forcelj;
           virial[1] += dely*dely*forcelj;
           virial[2] += delz*delz*forcelj;
@@ -396,10 +401,10 @@ __kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_,
             fO.z += delz * force_coul;
             fO.w += 0;
           }
-          if (eflag>0) {
+          if (EVFLAG && eflag) {
             e_coul += prefactor*(_erfc-factor_coul);
           }
-          if (vflag>0) {
+          if (EVFLAG && vflag) {
             acctyp4 fd;
             fd.x = delx*force_coul;
             fd.y = dely*force_coul;
@@ -489,10 +494,10 @@ __kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_,
             f.y += fd.y;
             f.z += fd.z;
 
-            if (eflag>0) {
+            if (EVFLAG && eflag) {
               e_coul += prefactor*(_erfc-factor_coul) * (acctyp)0.5 * alpha;
             }
-            if (vflag>0) {
+            if (EVFLAG && vflag) {
               numtyp4 xH1; fetch4(xH1,iH1,pos_tex);
               numtyp4 xH2; fetch4(xH2,iH2,pos_tex);
               numtyp4 xO;  fetch4(xO,iO,pos_tex);
@@ -508,62 +513,64 @@ __kernel void k_lj_tip4p_long(const __global numtyp4 *restrict x_,
         }
       } // if cut_coulsqplus
     } // for nbor
-    if (t_per_atom>1) {
-#if (ARCH < 300)
-      __local acctyp red_acc[6][BLOCK_PAIR];
-      red_acc[0][tid]=fO.x;
-      red_acc[1][tid]=fO.y;
-      red_acc[2][tid]=fO.z;
-      red_acc[3][tid]=fO.w;
+  } // if ii
+  if (t_per_atom>1) {
+#if (SHUFFLE_AVAIL == 0)
+    red_acc[0][tid]=fO.x;
+    red_acc[1][tid]=fO.y;
+    red_acc[2][tid]=fO.z;
+    red_acc[3][tid]=fO.w;
+    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {
+      simdsync();
+      if (offset < s) {
+        for (int r=0; r<4; r++)
+          red_acc[r][tid] += red_acc[r][tid+s];
+      }
+    }
+    fO.x=red_acc[0][tid];
+    fO.y=red_acc[1][tid];
+    fO.z=red_acc[2][tid];
+    fO.w=red_acc[3][tid];
+    if (EVFLAG && vflag) {
+      simdsync();
+      for (int r=0; r<6; r++) red_acc[r][tid]=vO[r];
       for (unsigned int s=t_per_atom/2; s>0; s>>=1) {
+        simdsync();
         if (offset < s) {
-          for (int r=0; r<4; r++)
+          for (int r=0; r<6; r++)
             red_acc[r][tid] += red_acc[r][tid+s];
         }
       }
-      fO.x=red_acc[0][tid];
-      fO.y=red_acc[1][tid];
-      fO.z=red_acc[2][tid];
-      fO.w=red_acc[3][tid];
-      if (vflag>0) {
-        for (int r=0; r<6; r++) red_acc[r][tid]=vO[r];
-        for (unsigned int s=t_per_atom/2; s>0; s>>=1) {
-          if (offset < s) {
-            for (int r=0; r<6; r++)
-              red_acc[r][tid] += red_acc[r][tid+s];
-          }
-        }
-        for (int r=0; r<6; r++) vO[r]=red_acc[r][tid];
-      }
+      for (int r=0; r<6; r++) vO[r]=red_acc[r][tid];
+    }
 #else
+    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {
+      fO.x += shfl_down(fO.x, s, t_per_atom);
+      fO.y += shfl_down(fO.y, s, t_per_atom);
+      fO.z += shfl_down(fO.z, s, t_per_atom);
+      fO.w += shfl_down(fO.w, s, t_per_atom);
+    }
+    if (EVFLAG && vflag) {
       for (unsigned int s=t_per_atom/2; s>0; s>>=1) {
-        fO.x += shfl_xor(fO.x, s, t_per_atom);
-        fO.y += shfl_xor(fO.y, s, t_per_atom);
-        fO.z += shfl_xor(fO.z, s, t_per_atom);
-        fO.w += shfl_xor(fO.w, s, t_per_atom);
-      }
-      if (vflag>0) {
-        for (unsigned int s=t_per_atom/2; s>0; s>>=1) {
-          for (int r=0; r<6; r++)
-            vO[r] += shfl_xor(vO[r], s, t_per_atom);
-        }
+        for (int r=0; r<6; r++)
+          vO[r] += shfl_down(vO[r], s, t_per_atom);
       }
+    }
 #endif
+  }
+  if(offset == 0 && ii<inum) {
+    ansO[i] = fO;
+    if (EVFLAG && vflag) {
+      ansO[inum   + i].x = vO[0];
+      ansO[inum   + i].y = vO[1];
+      ansO[inum   + i].z = vO[2];
+      ansO[inum*2 + i].x = vO[3];
+      ansO[inum*2 + i].y = vO[4];
+      ansO[inum*2 + i].z = vO[5];
     }
-    if(offset == 0) {
-      ansO[i] = fO;
-      if (vflag>0) {
-        ansO[inum   + i].x = vO[0];
-        ansO[inum   + i].y = vO[1];
-        ansO[inum   + i].z = vO[2];
-        ansO[inum*2 + i].x = vO[3];
-        ansO[inum*2 + i].y = vO[4];
-        ansO[inum*2 + i].z = vO[5];
-      }
-    }
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-        vflag,ans,engv);
-  } // if ii
+  }
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
 
 __kernel void k_lj_tip4p_long_fast(const __global numtyp4 *restrict x_,
@@ -592,28 +599,32 @@ __kernel void k_lj_tip4p_long_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 lj1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[8];
+  int n_stride;
+  local_allocate_store_charge();
+
   if (tid<8)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     lj1[tid]=lj1_in[tid];
-    if (eflag>0)
+    if (EVFLAG && eflag)
       lj3[tid]=lj3_in[tid];
   }
-  acctyp energy = (acctyp)0;
-  acctyp e_coul = (acctyp)0;
   acctyp4 f, fO;
   f.x=(acctyp)0;  f.y=(acctyp)0;  f.z=(acctyp)0;
   fO.x=(acctyp)0; fO.y=(acctyp)0; fO.z=(acctyp)0;
-  acctyp virial[6],vO[6];
-  for (int i=0; i<6; i++) {
-    virial[i]=(acctyp)0;
-    vO[i]=(acctyp)0;
+  acctyp energy, e_coul, virial[6], vO[6];
+  if (EVFLAG) {
+    energy = (acctyp)0;
+    e_coul = (acctyp)0;
+    for (int i=0; i<6; i++) {
+      virial[i]=(acctyp)0;
+      vO[i]=(acctyp)0;
+    }
   }
 
   __syncthreads();
   if (ii<inum) {
     int i, numj, nbor, nbor_end;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
         n_stride,nbor_end,nbor);
 
@@ -667,11 +678,11 @@ __kernel void k_lj_tip4p_long_fast(const __global numtyp4 *restrict x_,
         f.y += dely*forcelj;
         f.z += delz*forcelj;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e = r6inv * (lj3[mtype].x*r6inv-lj3[mtype].y);
           energy += factor_lj * (e - lj3[mtype].z);
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*forcelj;
           virial[1] += dely*dely*forcelj;
           virial[2] += delz*delz*forcelj;
@@ -720,10 +731,10 @@ __kernel void k_lj_tip4p_long_fast(const __global numtyp4 *restrict x_,
             fO.z += delz * force_coul;
             fO.w += 0;
           }
-          if (eflag>0) {
+          if (EVFLAG && eflag) {
             e_coul += prefactor*(_erfc-factor_coul);
           }
-          if (vflag>0) {
+          if (EVFLAG && vflag) {
             acctyp4 fd;
             fd.x = delx*force_coul;
             fd.y = dely*force_coul;
@@ -813,10 +824,10 @@ __kernel void k_lj_tip4p_long_fast(const __global numtyp4 *restrict x_,
             f.y += fd.y;
             f.z += fd.z;
 
-            if (eflag>0) {
+            if (EVFLAG && eflag) {
               e_coul += prefactor*(_erfc-factor_coul) * (acctyp)0.5 * alpha;
             }
-            if (vflag>0) {
+            if (EVFLAG && vflag) {
               numtyp4 xH1; fetch4(xH1,iH1,pos_tex);
               numtyp4 xH2; fetch4(xH2,iH2,pos_tex);
               numtyp4 xO;  fetch4(xO,iO,pos_tex);
@@ -833,13 +844,13 @@ __kernel void k_lj_tip4p_long_fast(const __global numtyp4 *restrict x_,
       } // if cut_coulsqplus
     } // for nbor
     if (t_per_atom>1) {
-#if (ARCH < 300)
-      __local acctyp red_acc[6][BLOCK_PAIR];
+#if (SHUFFLE_AVAIL == 0)
       red_acc[0][tid]=fO.x;
       red_acc[1][tid]=fO.y;
       red_acc[2][tid]=fO.z;
       red_acc[3][tid]=fO.w;
       for (unsigned int s=t_per_atom/2; s>0; s>>=1) {
+        simdsync();
         if (offset < s) {
           for (int r=0; r<4; r++)
             red_acc[r][tid] += red_acc[r][tid+s];
@@ -849,9 +860,10 @@ __kernel void k_lj_tip4p_long_fast(const __global numtyp4 *restrict x_,
       fO.y=red_acc[1][tid];
       fO.z=red_acc[2][tid];
       fO.w=red_acc[3][tid];
-      if (vflag>0) {
+      if (EVFLAG && vflag) {
         for (int r=0; r<6; r++) red_acc[r][tid]=vO[r];
         for (unsigned int s=t_per_atom/2; s>0; s>>=1) {
+          simdsync();
           if (offset < s) {
             for (int r=0; r<6; r++)
               red_acc[r][tid] += red_acc[r][tid+s];
@@ -861,22 +873,22 @@ __kernel void k_lj_tip4p_long_fast(const __global numtyp4 *restrict x_,
       }
 #else
       for (unsigned int s=t_per_atom/2; s>0; s>>=1) {
-        fO.x += shfl_xor(fO.x, s, t_per_atom);
-        fO.y += shfl_xor(fO.y, s, t_per_atom);
-        fO.z += shfl_xor(fO.z, s, t_per_atom);
-        fO.w += shfl_xor(fO.w, s, t_per_atom);
+        fO.x += shfl_down(fO.x, s, t_per_atom);
+        fO.y += shfl_down(fO.y, s, t_per_atom);
+        fO.z += shfl_down(fO.z, s, t_per_atom);
+        fO.w += shfl_down(fO.w, s, t_per_atom);
       }
-      if (vflag>0) {
+      if (EVFLAG && vflag) {
         for (unsigned int s=t_per_atom/2; s>0; s>>=1) {
           for (int r=0; r<6; r++)
-            vO[r] += shfl_xor(vO[r], s, t_per_atom);
+            vO[r] += shfl_down(vO[r], s, t_per_atom);
         }
       }
 #endif
     }
     if(offset == 0) {
       ansO[i] = fO;
-      if (vflag>0) {
+      if (EVFLAG && vflag) {
         ansO[inum   + i].x = vO[0];
         ansO[inum   + i].y = vO[1];
         ansO[inum   + i].z = vO[2];
@@ -885,7 +897,7 @@ __kernel void k_lj_tip4p_long_fast(const __global numtyp4 *restrict x_,
         ansO[inum*2 + i].z = vO[5];
       }
     }
-    store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
-        vflag,ans,engv);
   } // if ii
+  store_answers_q(f,energy,e_coul,virial,ii,inum,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv);
 }
diff --git a/lib/gpu/lal_lj_tip4p_long.h b/lib/gpu/lal_lj_tip4p_long.h
index 90c342e246..b163a62309 100644
--- a/lib/gpu/lal_lj_tip4p_long.h
+++ b/lib/gpu/lal_lj_tip4p_long.h
@@ -74,13 +74,13 @@ public:
 
   /// Reimplement BaseCharge pair loop with device neighboring
   int** compute(const int ago, const int inum_full, const int nall,
-                double **host_x, int *host_type, double *sublo,
-                double *subhi, tagint *tag,int *map_array, int map_size, int *sametag, int max_same,
-                int **nspecial,
-                tagint **special, const bool eflag, const bool vflag,
-                const bool eatom, const bool vatom, int &host_start,
-                int **ilist, int **numj, const double cpu_time, bool &success,
-                double *charge, double *boxlo, double *prd);
+                double **host_x, int *host_type, double *sublo, double *subhi,
+                tagint *tag,int *map_array, int map_size, int *sametag,
+                int max_same, int **nspecial, tagint **special,
+                const bool eflag, const bool vflag, const bool eatom,
+                const bool vatom, int &host_start, int **ilist, int **numj,
+                const double cpu_time, bool &success, double *charge,
+                double *boxlo, double *prd);
 
 
   // --------------------------- TYPE DATA --------------------------
@@ -115,11 +115,12 @@ public:
   UCL_D_Vec<int> atom_sametag;
 
   UCL_Kernel k_pair_distrib, k_pair_reneigh, k_pair_newsite;
+  UCL_Kernel k_pair_distrib_noev, *k_pair_dt_sel;
 
  private:
   bool _allocated;
   int t_ago;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_lj_tip4p_long_ext.cpp b/lib/gpu/lal_lj_tip4p_long_ext.cpp
index d0d6c7a3d2..7395506c2d 100644
--- a/lib/gpu/lal_lj_tip4p_long_ext.cpp
+++ b/lib/gpu/lal_lj_tip4p_long_ext.cpp
@@ -62,7 +62,7 @@ int ljtip4p_long_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
   if (world_me==0)
     init_ok=LJTIP4PLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3,
         host_lj4, offset, special_lj, inum,
-        tH, tO, alpha, qdist, nall, 300,
+        tH, tO, alpha, qdist, nall, max_nbors,
         maxspecial, cell_size, gpu_split, screen,
         host_cut_ljsq, host_cut_coulsq, host_cut_coulsqplus,
         host_special_coul, qqrd2e, g_ewald, map_size, max_same);
@@ -83,7 +83,7 @@ int ljtip4p_long_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
     if (gpu_rank==i && world_me!=0)
       init_ok=LJTIP4PLMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4,
           offset, special_lj, inum,
-          tH, tO, alpha, qdist, nall, 300, maxspecial,
+          tH, tO, alpha, qdist, nall, max_nbors, maxspecial,
           cell_size, gpu_split, screen, host_cut_ljsq,
           host_cut_coulsq, host_cut_coulsqplus,
           host_special_coul, qqrd2e,
@@ -97,7 +97,7 @@ int ljtip4p_long_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
     fprintf(screen,"\n");
 
   if (init_ok==0)
-    LJTIP4PLMF.estimate_gpu_overhead();
+    LJTIP4PLMF.estimate_gpu_overhead(2);
   return init_ok;
 }
 
diff --git a/lib/gpu/lal_mie.cpp b/lib/gpu/lal_mie.cpp
index 394d1f8a2f..e370b7bde5 100644
--- a/lib/gpu/lal_mie.cpp
+++ b/lib/gpu/lal_mie.cpp
@@ -113,20 +113,9 @@ double MieT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void MieT::loop(const bool _eflag, const bool _vflag) {
+int MieT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -134,8 +123,8 @@ void MieT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &mie1, &mie3, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &mie1, &mie3, &sp_lj,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag, &vflag,
                           &ainum, &nbor_pitch, &this->_threads_per_atom);
@@ -147,6 +136,7 @@ void MieT::loop(const bool _eflag, const bool _vflag) {
                      &ainum, &nbor_pitch, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class Mie<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_mie.cu b/lib/gpu/lal_mie.cu
index 36ec8a496b..fedfaf157a 100644
--- a/lib/gpu/lal_mie.cu
+++ b/lib/gpu/lal_mie.cu
@@ -39,22 +39,25 @@ __kernel void k_mie(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
   sp_lj[3]=sp_lj_in[3];
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -89,12 +92,12 @@ __kernel void k_mie(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=(mie3[mtype].x*rgamR - mie3[mtype].y*rgamA) -
             mie3[mtype].z;
           energy+=factor_lj*e;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -105,9 +108,9 @@ __kernel void k_mie(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
 __kernel void k_mie_fast(const __global numtyp4 *restrict x_,
@@ -126,6 +129,9 @@ __kernel void k_mie_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 mie1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp4 mie3[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   if (tid<4)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
@@ -133,19 +139,19 @@ __kernel void k_mie_fast(const __global numtyp4 *restrict x_,
     mie3[tid]=mie3_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -180,12 +186,12 @@ __kernel void k_mie_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=(mie3[mtype].x*rgamR - mie3[mtype].y*rgamA) -
             mie3[mtype].z;
           energy+=factor_lj*e;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -196,8 +202,7 @@ __kernel void k_mie_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
-
diff --git a/lib/gpu/lal_mie.h b/lib/gpu/lal_mie.h
index dfc2ee6e53..9a41596ccb 100644
--- a/lib/gpu/lal_mie.h
+++ b/lib/gpu/lal_mie.h
@@ -72,7 +72,7 @@ class Mie : public BaseAtomic<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_mie_ext.cpp b/lib/gpu/lal_mie_ext.cpp
index f612de4336..5cbb9c29d2 100644
--- a/lib/gpu/lal_mie_ext.cpp
+++ b/lib/gpu/lal_mie_ext.cpp
@@ -58,7 +58,7 @@ int mie_gpu_init(const int ntypes, double **cutsq, double **host_mie1,
   if (world_me==0)
     init_ok=MLMF.init(ntypes, cutsq, host_mie1, host_mie2,
                       host_mie3, host_mie4, host_gamA, host_gamR,
-                      offset, special_lj, inum, nall, 300,
+                      offset, special_lj, inum, nall, max_nbors,
                       maxspecial, cell_size, gpu_split, screen);
 
   MLMF.device->world_barrier();
@@ -77,7 +77,7 @@ int mie_gpu_init(const int ntypes, double **cutsq, double **host_mie1,
     if (gpu_rank==i && world_me!=0)
       init_ok=MLMF.init(ntypes, cutsq, host_mie1, host_mie2,
                         host_mie3, host_mie4, host_gamA, host_gamR,
-                        offset, special_lj, inum, nall, 300, maxspecial,
+                        offset, special_lj, inum, nall, max_nbors, maxspecial,
                         cell_size, gpu_split, screen);
 
     MLMF.device->gpu_barrier();
diff --git a/lib/gpu/lal_morse.cpp b/lib/gpu/lal_morse.cpp
index 09da65d252..4bedc67ed7 100644
--- a/lib/gpu/lal_morse.cpp
+++ b/lib/gpu/lal_morse.cpp
@@ -112,20 +112,9 @@ double MorseT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void MorseT::loop(const bool _eflag, const bool _vflag) {
+int MorseT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -133,8 +122,8 @@ void MorseT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &mor1, &mor2, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &mor1, &mor2, &sp_lj,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag,
                           &vflag, &ainum, &nbor_pitch,
@@ -147,6 +136,7 @@ void MorseT::loop(const bool _eflag, const bool _vflag) {
                      &ainum, &nbor_pitch, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class Morse<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_morse.cu b/lib/gpu/lal_morse.cu
index d6bab1e131..b1c8f2673b 100644
--- a/lib/gpu/lal_morse.cu
+++ b/lib/gpu/lal_morse.cu
@@ -41,22 +41,25 @@ __kernel void k_morse(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
   sp_lj[3]=sp_lj_in[3];
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -91,11 +94,11 @@ __kernel void k_morse(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=mor2[mtype].x*(dexp*dexp - 2.0*dexp) - mor2[mtype].y;
           energy+=e*factor_lj;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -106,9 +109,9 @@ __kernel void k_morse(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
 __kernel void k_morse_fast(const __global numtyp4 *restrict x_,
@@ -127,27 +130,30 @@ __kernel void k_morse_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 mor1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp2 mor2[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   if (tid<4)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     mor1[tid]=mor1_in[tid];
-    if (eflag>0)
+    if (EVFLAG && eflag)
       mor2[tid]=mor2_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -182,11 +188,11 @@ __kernel void k_morse_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=mor2[mtype].x*(dm-dexp)-mor2[mtype].y;
           energy+=e*factor_lj;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -197,8 +203,7 @@ __kernel void k_morse_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
-
diff --git a/lib/gpu/lal_morse.h b/lib/gpu/lal_morse.h
index bf5f1c0f8f..c5948d8be8 100644
--- a/lib/gpu/lal_morse.h
+++ b/lib/gpu/lal_morse.h
@@ -71,7 +71,7 @@ class Morse : public BaseAtomic<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_morse_ext.cpp b/lib/gpu/lal_morse_ext.cpp
index 3b62d10305..f43676a1b5 100644
--- a/lib/gpu/lal_morse_ext.cpp
+++ b/lib/gpu/lal_morse_ext.cpp
@@ -56,7 +56,7 @@ int mor_gpu_init(const int ntypes, double **cutsq,
   int init_ok=0;
   if (world_me==0)
     init_ok=MORMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3,
-                       host_lj4, offset, special_lj, inum, nall, 300,
+                       host_lj4, offset, special_lj, inum, nall, max_nbors,
                        maxspecial, cell_size, gpu_split, screen);
 
   MORMF.device->world_barrier();
@@ -74,7 +74,7 @@ int mor_gpu_init(const int ntypes, double **cutsq,
     }
     if (gpu_rank==i && world_me!=0)
       init_ok=MORMF.init(ntypes, cutsq, host_lj1, host_lj2, host_lj3, host_lj4,
-                         offset, special_lj, inum, nall, 300, maxspecial,
+                         offset, special_lj, inum, nall, max_nbors, maxspecial,
                          cell_size, gpu_split, screen);
 
     MORMF.device->gpu_barrier();
diff --git a/lib/gpu/lal_neighbor.cpp b/lib/gpu/lal_neighbor.cpp
index 6c4890ef47..a0d2eaa8c3 100644
--- a/lib/gpu/lal_neighbor.cpp
+++ b/lib/gpu/lal_neighbor.cpp
@@ -1,6 +1,7 @@
 /***************************************************************************
                                  neighbor.cpp
                              -------------------
+                            Nitin Dhamankar (Intel)
                             W. Michael Brown (ORNL)
                               Peng Wang (Nvidia)
 
@@ -32,22 +33,25 @@ int Neighbor::bytes_per_atom(const int max_nbors) const {
 }
 
 bool Neighbor::init(NeighborShared *shared, const int inum,
-                       const int host_inum, const int max_nbors,
-                       const int maxspecial, UCL_Device &devi,
-                       const int gpu_nbor, const int gpu_host,
-                       const bool pre_cut, const int block_cell_2d,
-                       const int block_cell_id, const int block_nbor_build,
-                       const int threads_per_atom, const int warp_size,
-                       const bool time_device,
-                       const std::string compile_flags) {
+                    const int host_inum, const int max_nbors,
+                    const int maxspecial, UCL_Device &devi, const int gpu_nbor,
+                    const int gpu_host, const bool pre_cut,
+                    const int block_cell_2d, const int block_cell_id,
+                    const int block_nbor_build, const int threads_per_atom,
+                    const int simd_size, const bool time_device,
+                    const std::string compile_flags, const bool ilist_map) {
   clear();
+  _ilist_map = ilist_map;
 
   _threads_per_atom=threads_per_atom;
   _block_cell_2d=block_cell_2d;
   _block_cell_id=block_cell_id;
-  _max_block_nbor_build=block_nbor_build;
   _block_nbor_build=block_nbor_build;
-  _warp_size=warp_size;
+  _simd_size=simd_size;
+  #ifndef LAL_USE_OLD_NEIGHBOR
+  if (_block_nbor_build < _simd_size)
+    _block_nbor_build = _simd_size;
+  #endif
   _shared=shared;
   dev=&devi;
   _gpu_nbor=gpu_nbor;
@@ -90,7 +94,13 @@ bool Neighbor::init(NeighborShared *shared, const int inum,
     _max_atoms=1000;
 
   _max_host=static_cast<int>(static_cast<double>(host_inum)*1.10);
-  _max_nbors=(max_nbors/threads_per_atom+1)*threads_per_atom;
+
+  _max_neighbor_factor=1.0e-2*max_nbors*1.1;
+  if (_gpu_nbor != 1)
+    _max_nbors=0;
+  else
+    _max_nbors=300;
+  if (_old_max_nbors) _max_nbors=_old_max_nbors;
 
   _maxspecial=maxspecial;
   if (gpu_nbor==0)
@@ -103,8 +113,36 @@ bool Neighbor::init(NeighborShared *shared, const int inum,
   if (!success)
     return false;
 
-  if (_use_packing==false)
-    _shared->compile_kernels(devi,gpu_nbor,compile_flags);
+  if (_use_packing==false) {
+    #ifndef LAL_USE_OLD_NEIGHBOR
+      _shared->compile_kernels(devi, gpu_nbor, compile_flags+
+        " -DMAX_SUBGROUPS_PER_BLOCK="+toa(_block_nbor_build/_simd_size));
+    #else
+      _shared->compile_kernels(devi,gpu_nbor,compile_flags);
+    #endif
+
+    #ifndef LAL_USE_OLD_NEIGHBOR
+    if (_gpu_nbor) {
+      #if defined(USE_OPENCL) && (defined(CL_VERSION_2_1) || \
+          defined(CL_VERSION_3_0))
+      if (dev->has_subgroup_support()) {
+        int simd_size_kernel=
+          _shared->k_build_nbor.max_subgroup_size(_block_nbor_build);
+        if (_simd_size != simd_size_kernel) {
+          _simd_size = simd_size_kernel;
+          if (_block_nbor_build < _simd_size)
+            _block_nbor_build = _simd_size;
+          _shared->clear();
+          _shared->compile_kernels(devi, gpu_nbor, compile_flags+
+            " -DMAX_SUBGROUPS_PER_BLOCK="+toa(_block_nbor_build/_simd_size));
+        }
+      }
+      #endif
+      _bin_stencil.get_global(*(_shared->build_program),"bin_stencil");
+    }
+    #endif
+  }
+  _max_block_nbor_build=_block_nbor_build;
 
   return success;
 }
@@ -113,24 +151,44 @@ void Neighbor::alloc(bool &success) {
   dev_nbor.clear();
   host_acc.clear();
   int nt=_max_atoms+_max_host;
-  if (_use_packing==false || _gpu_nbor>0)
-    success=success &&
-            (dev_nbor.alloc((_max_nbors+2)*_max_atoms,*dev)==UCL_SUCCESS);
-  else
+  if (_max_nbors)
+    _max_nbors = ((_max_nbors-1)/_threads_per_atom+1)*_threads_per_atom;
+  if (_use_packing==false || _gpu_nbor>0) {
+    if (_max_nbors)
+      success=success &&
+        (dev_nbor.alloc((_max_nbors+2)*_max_atoms,*dev)==UCL_SUCCESS);
+  } else
     success=success && (dev_nbor.alloc(3*_max_atoms,*dev,
                                        UCL_READ_ONLY)==UCL_SUCCESS);
-  success=success && (host_acc.alloc(nt*2,*dev,
-                                     UCL_READ_WRITE)==UCL_SUCCESS);
+  if (_gpu_nbor != 2 || _max_host>0)
+    success=success && (host_acc.alloc(nt*2,*dev,
+                                       UCL_READ_WRITE)==UCL_SUCCESS);
 
   _c_bytes=dev_nbor.row_bytes();
   if (_alloc_packed) {
+    if (_use_packing==false) {
+      dev_packed_begin.clear();
+      success=success && (dev_packed_begin.alloc(_max_atoms,*dev,
+         _packed_permissions)==UCL_SUCCESS);
+    }
+
     dev_packed.clear();
-    success=success && (dev_packed.alloc((_max_nbors+2)*_max_atoms,*dev,
-                                         _packed_permissions)==UCL_SUCCESS);
-    dev_ilist.clear();
-    success=success && (dev_ilist.alloc(_max_atoms,*dev,
-                                      UCL_READ_WRITE)==UCL_SUCCESS);
-    _c_bytes+=dev_packed.row_bytes()+dev_ilist.row_bytes();
+    if (_max_nbors)
+      success=success && (dev_packed.alloc((_max_nbors+2)*_max_atoms,*dev,
+                                           _packed_permissions)==UCL_SUCCESS);
+    if (_ilist_map) {
+      if (_gpu_nbor) {
+        if (three_ilist.numel()==0)
+          success=success && (three_ilist.alloc(16,*dev,UCL_READ_WRITE,
+                                                UCL_READ_ONLY)==UCL_SUCCESS);
+      } else {
+        three_ilist.clear();
+        success=success && (three_ilist.alloc(_max_atoms,*dev,UCL_READ_WRITE,
+                                              UCL_READ_ONLY)==UCL_SUCCESS);
+      }
+      _c_bytes+=three_ilist.row_bytes();
+    }
+    _c_bytes+=dev_packed.row_bytes()+dev_packed_begin.row_bytes();
   }
   if (_max_host>0) {
     nbor_host.clear();
@@ -138,8 +196,9 @@ void Neighbor::alloc(bool &success) {
     host_ilist.clear();
     host_jlist.clear();
 
-    success=(nbor_host.alloc(_max_nbors*_max_host,*dev,UCL_READ_WRITE,
-                             UCL_READ_WRITE)==UCL_SUCCESS) && success;
+    if (_max_nbors)
+      success=(nbor_host.alloc(_max_nbors*_max_host,*dev,UCL_READ_WRITE,
+                               UCL_READ_WRITE)==UCL_SUCCESS) && success;
     success=success && (dev_numj_host.alloc(_max_host,*dev,
                                             UCL_READ_WRITE)==UCL_SUCCESS);
     success=success && (host_ilist.alloc(nt,*dev,UCL_NOT_PINNED)==UCL_SUCCESS);
@@ -157,7 +216,8 @@ void Neighbor::alloc(bool &success) {
       ptr+=_max_nbors;
     }
     _c_bytes+=nbor_host.device.row_bytes()+dev_numj_host.row_bytes();
-  } else {
+  } else if (dev_nbor.numel()) {
+    if (!success) return;
     // Some OpenCL implementations return errors for nullptr pointers as args
     nbor_host.device.view(dev_nbor);
     dev_numj_host.view(dev_nbor);
@@ -188,6 +248,12 @@ void Neighbor::clear() {
   if (_ncells>0) {
     _ncells=0;
     cell_counts.clear();
+#ifndef LAL_USE_OLD_NEIGHBOR
+    cell_subgroup_counts.clear();
+    subgroup2cell.clear();
+    _host_bin_stencil.clear();
+    _bin_stencil.clear();
+#endif
     if (_gpu_nbor==2)
       delete [] cell_iter;
   }
@@ -195,12 +261,15 @@ void Neighbor::clear() {
     _allocated=false;
     _nbor_time_avail=false;
 
+    _old_max_nbors=_max_nbors;
+    _max_nbors=0;
     host_packed.clear();
     host_acc.clear();
-    dev_ilist.clear();
+    three_ilist.clear();
     dev_nbor.clear();
     nbor_host.clear();
     dev_packed.clear();
+    dev_packed_begin.clear();
     dev_numj_host.clear();
     host_ilist.clear();
     host_jlist.clear();
@@ -236,9 +305,9 @@ void Neighbor::get_host(const int inum, int *ilist, int *numj,
   UCL_H_Vec<int> ilist_view;
   ilist_view.view(ilist,inum,*dev);
   ucl_copy(dev_nbor,ilist_view,false);
-
-  UCL_D_Vec<int> nbor_offset;
-  UCL_H_Vec<int> host_offset;
+  #ifndef GERYON_OCL_FLUSH
+  dev_nbor.flush();
+  #endif
 
   int copy_count=0;
   int ij_count=0;
@@ -263,9 +332,12 @@ void Neighbor::get_host(const int inum, int *ilist, int *numj,
 
       if (ij_count==IJ_SIZE) {
         dev_nbor.sync();
-        host_offset.view_offset(IJ_SIZE*(copy_count%2),host_packed,IJ_SIZE);
-        nbor_offset.view_offset(dev_count,dev_packed,IJ_SIZE);
-        ucl_copy(nbor_offset,host_offset,true);
+        _host_offset.view_offset(IJ_SIZE*(copy_count%2),host_packed,IJ_SIZE);
+        _nbor_offset.view_offset(dev_count,dev_packed,IJ_SIZE);
+        ucl_copy(_nbor_offset,_host_offset,true);
+        #ifndef GERYON_OCL_FLUSH
+        _nbor_offset.flush();
+        #endif
         copy_count++;
         ij_count=0;
         dev_count+=IJ_SIZE;
@@ -275,21 +347,29 @@ void Neighbor::get_host(const int inum, int *ilist, int *numj,
   }
   if (ij_count!=0) {
     dev_nbor.sync();
-    host_offset.view_offset(IJ_SIZE*(copy_count%2),host_packed,ij_count);
-    nbor_offset.view_offset(dev_count,dev_packed,ij_count);
-    ucl_copy(nbor_offset,host_offset,true);
+    _host_offset.view_offset(IJ_SIZE*(copy_count%2),host_packed,ij_count);
+    _nbor_offset.view_offset(dev_count,dev_packed,ij_count);
+    ucl_copy(_nbor_offset,_host_offset,true);
+  }
+  _acc_view.view_offset(inum,dev_nbor,inum*2);
+  if (_use_packing)
+    ucl_copy(_acc_view,host_acc,inum*2,true);
+  else {
+    ucl_copy(_acc_view,host_acc,inum,true);
+    _host_offset.view_offset(inum,host_acc,inum);
+    ucl_copy(dev_packed_begin,_host_offset,inum,true);
   }
-  UCL_D_Vec<int> acc_view;
-  acc_view.view_offset(inum,dev_nbor,inum*2);
-  ucl_copy(acc_view,host_acc,inum*2,true);
 
-  UCL_H_Vec<int> host_view;
-  host_view.alloc(_max_atoms,*dev,UCL_READ_WRITE);
-  for (int ii=0; ii<inum; ii++) {
-    int i=ilist[ii];
-    host_view[i] = ii;
+  if (_ilist_map && _gpu_nbor==0) {
+    #ifndef GERYON_OCL_FLUSH
+    _acc_view.flush();
+    #endif
+    for (int ii=0; ii<inum; ii++) {
+      int i=ilist[ii];
+      three_ilist[i] = ii;
+    }
+    three_ilist.update_device(inum,true);
   }
-  ucl_copy(dev_ilist,host_view,true);
 
   time_nbor.stop();
 
@@ -298,7 +378,8 @@ void Neighbor::get_host(const int inum, int *ilist, int *numj,
     int GX=static_cast<int>(ceil(static_cast<double>(inum)*_threads_per_atom/
                                  block_size));
     _shared->k_nbor.set_size(GX,block_size);
-    _shared->k_nbor.run(&dev_nbor, &dev_packed, &inum, &_threads_per_atom);
+    _shared->k_nbor.run(&dev_nbor, &dev_packed, &dev_packed_begin, &inum,
+                        &_threads_per_atom);
     time_kernel.stop();
   }
 }
@@ -315,9 +396,6 @@ void Neighbor::get_host3(const int inum, const int nlist, int *ilist, int *numj,
   ilist_view.view(ilist,inum,*dev);
   ucl_copy(dev_nbor,ilist_view,false);
 
-  UCL_D_Vec<int> nbor_offset;
-  UCL_H_Vec<int> host_offset;
-
   int copy_count=0;
   int ij_count=0;
   int acc_count=0;
@@ -346,9 +424,9 @@ void Neighbor::get_host3(const int inum, const int nlist, int *ilist, int *numj,
 
       if (ij_count==IJ_SIZE) {
         dev_nbor.sync();
-        host_offset.view_offset(IJ_SIZE*(copy_count%2),host_packed,IJ_SIZE);
-        nbor_offset.view_offset(dev_count,dev_packed,IJ_SIZE);
-        ucl_copy(nbor_offset,host_offset,true);
+        _host_offset.view_offset(IJ_SIZE*(copy_count%2),host_packed,IJ_SIZE);
+        _nbor_offset.view_offset(dev_count,dev_packed,IJ_SIZE);
+        ucl_copy(_nbor_offset,_host_offset,true);
         copy_count++;
         ij_count=0;
         dev_count+=IJ_SIZE;
@@ -358,13 +436,18 @@ void Neighbor::get_host3(const int inum, const int nlist, int *ilist, int *numj,
   }
   if (ij_count!=0) {
     dev_nbor.sync();
-    host_offset.view_offset(IJ_SIZE*(copy_count%2),host_packed,ij_count);
-    nbor_offset.view_offset(dev_count,dev_packed,ij_count);
-    ucl_copy(nbor_offset,host_offset,true);
+    _host_offset.view_offset(IJ_SIZE*(copy_count%2),host_packed,ij_count);
+    _nbor_offset.view_offset(dev_count,dev_packed,ij_count);
+    ucl_copy(_nbor_offset,_host_offset,true);
+  }
+  _acc_view.view_offset(inum,dev_nbor,inum*2);
+  if (_use_packing)
+    ucl_copy(_acc_view,host_acc,inum*2,true);
+  else {
+    ucl_copy(_acc_view,host_acc,inum,true);
+    _host_offset.view_offset(inum,host_acc,inum);
+    ucl_copy(dev_packed_begin,_host_offset,inum,true);
   }
-  UCL_D_Vec<int> acc_view;
-  acc_view.view_offset(inum,dev_nbor,inum*2);
-  ucl_copy(acc_view,host_acc,inum*2,true);
   time_nbor.stop();
 
   if (_use_packing==false) {
@@ -372,20 +455,28 @@ void Neighbor::get_host3(const int inum, const int nlist, int *ilist, int *numj,
     int GX=static_cast<int>(ceil(static_cast<double>(inum)*_threads_per_atom/
                                  block_size));
     _shared->k_nbor.set_size(GX,block_size);
-    _shared->k_nbor.run(&dev_nbor, &dev_packed, &inum, &_threads_per_atom);
+    _shared->k_nbor.run(&dev_nbor, &dev_packed, &dev_packed_begin, &inum,
+                        &_threads_per_atom);
     time_kernel.stop();
   }
 }
 
 template <class numtyp, class acctyp>
-void Neighbor::resize_max_neighbors(const int maxn, bool &success) {
+void Neighbor::resize_max_neighbors(int maxn, bool &success) {
+  if (maxn == 0) maxn = 1;
   if (maxn>_max_nbors) {
     int mn=static_cast<int>(static_cast<double>(maxn)*1.10);
-    mn=(mn/_threads_per_atom+1)*_threads_per_atom;
-    success=success && (dev_nbor.resize((mn+1)*_max_atoms)==UCL_SUCCESS);
+    mn = ((mn-1)/_threads_per_atom+1)*_threads_per_atom;
+    dev_nbor.clear();
+    success=success &&
+      (dev_nbor.alloc((mn+2)*_max_atoms,*dev)==UCL_SUCCESS);
+    if (!success) return;
     _gpu_bytes=dev_nbor.row_bytes();
     if (_max_host>0) {
-      success=success && (nbor_host.resize(mn*_max_host)==UCL_SUCCESS);
+      nbor_host.clear();
+      success=(nbor_host.alloc(mn*_max_host,*dev,UCL_READ_WRITE,
+                               UCL_READ_WRITE)==UCL_SUCCESS) && success;
+      if (!success) return;
       int *ptr=nbor_host.host.begin();
       for (int i=0; i<_max_host; i++) {
         host_jlist[i]=ptr;
@@ -397,7 +488,9 @@ void Neighbor::resize_max_neighbors(const int maxn, bool &success) {
       dev_numj_host.view(dev_nbor);
     }
     if (_alloc_packed) {
-      success=success && (dev_packed.resize((mn+2)*_max_atoms)==UCL_SUCCESS);
+      dev_packed.clear();
+      success=success && (dev_packed.alloc((mn+2)*_max_atoms,*dev,
+                                           _packed_permissions)==UCL_SUCCESS);
       _gpu_bytes+=dev_packed.row_bytes();
     }
     _max_nbors=mn;
@@ -409,32 +502,66 @@ void Neighbor::build_nbor_list(double **x, const int inum, const int host_inum,
                                const int nall, Atom<numtyp,acctyp> &atom,
                                double *sublo, double *subhi, tagint *tag,
                                int **nspecial, tagint **special, bool &success,
-                               int &mn) {
+                               int &mn, UCL_Vector<int,int> &error_flag) {
   _nbor_time_avail=true;
   const int nt=inum+host_inum;
 
+  const double subx = subhi[0]-sublo[0];
+  const double suby = subhi[1]-sublo[1];
+  const double subz = subhi[2]-sublo[2];
+
   // Calculate number of cells and allocate storage for binning as necessary
-  int ncellx, ncelly, ncellz, ncell_3d;
-  int ghost_cells=2*_cells_in_cutoff;
-  ncellx = static_cast<int>(ceil((subhi[0]-sublo[0])/_cell_size))+ghost_cells;
-  ncelly = static_cast<int>(ceil((subhi[1]-sublo[1])/_cell_size))+ghost_cells;
-  ncellz = static_cast<int>(ceil((subhi[2]-sublo[2])/_cell_size))+ghost_cells;
-  ncell_3d = ncellx * ncelly * ncellz;
+  int ncellx, ncelly, ncellz;
+  int cells_in_cutoff=static_cast<int>(ceil(_cutoff/_cell_size));
+  int ghost_cells=2*cells_in_cutoff;
+  ncellx = static_cast<int>(ceil(subx/_cell_size))+ghost_cells;
+  ncelly = static_cast<int>(ceil(suby/_cell_size))+ghost_cells;
+  ncellz = static_cast<int>(ceil(subz/_cell_size))+ghost_cells;
+
+  #ifndef LAL_USE_OLD_NEIGHBOR
+  if (_auto_cell_size && subz>0.0) {
+    if (_old_ncellx!=ncellx || _old_ncelly!=ncelly || _old_ncellz!=ncellz) {
+      _cell_size = _shared->best_cell_size(subx, suby, subz, nt, _cutoff);
+      cells_in_cutoff=static_cast<int>(ceil(_cutoff/_cell_size));
+      ghost_cells=2*cells_in_cutoff;
+      ncellx = static_cast<int>(ceil(subx/_cell_size))+ghost_cells;
+      ncelly = static_cast<int>(ceil(suby/_cell_size))+ghost_cells;
+      ncellz = static_cast<int>(ceil(subz/_cell_size))+ghost_cells;
+    }
+  }
+  #endif
+
+  int ncell_3d = ncellx * ncelly * ncellz;
   if (ncell_3d+1>_ncells) {
     cell_counts.clear();
+#ifndef LAL_USE_OLD_NEIGHBOR
+    cell_subgroup_counts.clear();
+#endif
 
     if (_gpu_nbor==2) {
       if (_ncells>0)
         delete [] cell_iter;
       cell_iter = new int[ncell_3d+1];
-      cell_counts.alloc(ncell_3d+1,dev_nbor,UCL_READ_WRITE,UCL_READ_ONLY);
+      success = success && (cell_counts.alloc(ncell_3d+1,*dev,
+                               UCL_READ_WRITE,UCL_READ_ONLY) == UCL_SUCCESS);
+#ifndef LAL_USE_OLD_NEIGHBOR
+      success = success && (cell_subgroup_counts.alloc(ncell_3d+1,*dev,
+                               UCL_READ_WRITE,UCL_READ_ONLY) == UCL_SUCCESS);
+      if (!success) return;
+      cell_subgroup_counts.host[0]=0;
+#endif
     } else {
       cell_counts.device.clear();
-      cell_counts.device.alloc(ncell_3d+1,dev_nbor);
+      success = success && (cell_counts.device.alloc(ncell_3d+1,
+                                                     *dev) == UCL_SUCCESS);
     }
+    if (!success) return;
 
     _ncells=ncell_3d+1;
     _cell_bytes=cell_counts.device.row_bytes();
+#ifndef LAL_USE_OLD_NEIGHBOR
+    _cell_bytes+=cell_subgroup_counts.row_bytes()+subgroup2cell.row_bytes();
+#endif
   }
 
   const numtyp cutoff_cast=static_cast<numtyp>(_cutoff);
@@ -463,7 +590,13 @@ void Neighbor::build_nbor_list(double **x, const int inum, const int host_inum,
   }
 
   // If binning on CPU, do this now
+#ifndef LAL_USE_OLD_NEIGHBOR
+  int subgroup_count = 0;
+#endif
   if (_gpu_nbor==2) {
+    #ifndef GERYON_OCL_FLUSH
+    dev_nbor.flush();
+    #endif
     double stime = MPI_Wtime();
     int *cell_id=atom.host_cell_id.begin();
     int *particle_id=atom.host_particle_id.begin();
@@ -472,21 +605,21 @@ void Neighbor::build_nbor_list(double **x, const int inum, const int host_inum,
     cell_counts.host.zero();
     double i_cell_size=1.0/_cell_size;
 
-    int offset_hi=_cells_in_cutoff+1;
+    int offset_hi=cells_in_cutoff+1;
     for (int i=0; i<nt; i++) {
       double px, py, pz;
       px=x[i][0]-sublo[0];
       py=x[i][1]-sublo[1];
       pz=x[i][2]-sublo[2];
 
-      int ix = static_cast<int>(px*i_cell_size+1);
-      ix = std::max(ix,_cells_in_cutoff);
+      int ix = static_cast<int>(px*i_cell_size+cells_in_cutoff);
+      ix = std::max(ix,cells_in_cutoff);
       ix = std::min(ix,ncellx-offset_hi);
-      int iy = static_cast<int>(py*i_cell_size+1);
-      iy = std::max(iy,_cells_in_cutoff);
+      int iy = static_cast<int>(py*i_cell_size+cells_in_cutoff);
+      iy = std::max(iy,cells_in_cutoff);
       iy = std::min(iy,ncelly-offset_hi);
-      int iz = static_cast<int>(pz*i_cell_size+1);
-      iz = std::max(iz,_cells_in_cutoff);
+      int iz = static_cast<int>(pz*i_cell_size+cells_in_cutoff);
+      iz = std::max(iz,cells_in_cutoff);
       iz = std::min(iz,ncellz-offset_hi);
 
       int id = ix+iy*ncellx+iz*ncellx*ncelly;
@@ -494,19 +627,40 @@ void Neighbor::build_nbor_list(double **x, const int inum, const int host_inum,
       cell_counts[id+1]++;
     }
 
+#ifndef LAL_USE_OLD_NEIGHBOR
+    // populate subgroup counts only for the local atoms
+    for (int i=1; i<_ncells; i++) {
+      cell_subgroup_counts[i] = ceil(static_cast<double>(cell_counts[i]) /
+                                     _simd_size);
+      subgroup_count += cell_subgroup_counts[i];
+      cell_subgroup_counts[i] += cell_subgroup_counts[i-1];
+    }
+    if (subgroup_count > subgroup2cell.numel()) {
+      subgroup2cell.clear();
+      success = success && (subgroup2cell.alloc(1.1*subgroup_count,*dev,
+                                UCL_READ_WRITE,UCL_READ_ONLY) == UCL_SUCCESS);
+      if (!success) return;
+      _cell_bytes=cell_counts.device.row_bytes() +
+        cell_subgroup_counts.row_bytes()+subgroup2cell.row_bytes();
+    }
+    for (int i=1; i<_ncells; i++)
+      for (int j=cell_subgroup_counts[i-1]; j<cell_subgroup_counts[i]; j++)
+        subgroup2cell[j] = i-1;
+#endif
+
     for (int i=nt; i<nall; i++) {
       double px, py, pz;
-      px=x[i][0]-sublo[0];
-      py=x[i][1]-sublo[1];
-      pz=x[i][2]-sublo[2];
+      px=x[i][0]-sublo[0]+_cell_size*cells_in_cutoff;
+      py=x[i][1]-sublo[1]+_cell_size*cells_in_cutoff;
+      pz=x[i][2]-sublo[2]+_cell_size*cells_in_cutoff;
 
-      int ix = static_cast<int>(px*i_cell_size+1);
+      int ix = static_cast<int>(px*i_cell_size);
       ix = std::max(ix,0);
       ix = std::min(ix,ncellx-1);
-      int iy = static_cast<int>(py*i_cell_size+1);
+      int iy = static_cast<int>(py*i_cell_size);
       iy = std::max(iy,0);
       iy = std::min(iy,ncelly-1);
-      int iz = static_cast<int>(pz*i_cell_size+1);
+      int iz = static_cast<int>(pz*i_cell_size);
       iz = std::max(iz,0);
       iz = std::min(iz,ncellz-1);
 
@@ -518,21 +672,54 @@ void Neighbor::build_nbor_list(double **x, const int inum, const int host_inum,
     mn=0;
     for (int i=0; i<_ncells; i++)
       mn=std::max(mn,cell_counts[i]);
-    mn*=8;
-    set_nbor_block_size(mn/2);
-
+    double mind=std::min(subx,suby);
+    mind=std::min(mind,subz) + _cutoff;
+    double ics;
+    if (mind >= _cell_size) ics = i_cell_size;
+    else ics = 1.0 / mind;
+    double vadjust=_cutoff*ics;
+    vadjust*=vadjust*vadjust*4.1888;
+    if (_cutoff < _cell_size) vadjust*=1.46;
+    mn=std::max(mn,static_cast<int>(ceil(_max_neighbor_factor*vadjust*mn)));
+    if (mn<33) mn+=3;
     resize_max_neighbors<numtyp,acctyp>(mn,success);
+    set_nbor_block_size(mn/2);
     if (!success)
       return;
     _total_atoms=nt;
 
+    // For neighbor builds for host atoms, _max_nbors is used for neighbor
+    // allocation offsets.
+    if (_max_host > 0) mn=_max_nbors;
+
     cell_iter[0]=0;
     for (int i=1; i<_ncells; i++) {
       cell_counts[i]+=cell_counts[i-1];
       cell_iter[i]=cell_counts[i];
     }
     time_hybrid1.start();
-    cell_counts.update_device(true);
+    #ifndef LAL_USE_OLD_NEIGHBOR
+    if (_old_ncellx!=ncellx || _old_ncelly!=ncelly || _old_ncellz!=ncellz) {
+      _old_ncellx = ncellx;
+      _old_ncelly = ncelly;
+      _old_ncellz = ncellz;
+      const int bin_stencil_stride = cells_in_cutoff * 2 + 1;
+      const int bin_stencil_size = bin_stencil_stride * bin_stencil_stride;
+      if (bin_stencil_size > _host_bin_stencil.numel())
+        _host_bin_stencil.alloc(bin_stencil_size,*dev);
+        for (int s = 0; s<bin_stencil_size; s++) {
+          const int nbory = s % bin_stencil_stride - cells_in_cutoff;
+          const int nborz = s / bin_stencil_stride - cells_in_cutoff;
+          _host_bin_stencil[s] = nbory*ncellx + nborz*ncellx*ncelly;
+        }
+      _bin_stencil.update_device(_host_bin_stencil,bin_stencil_size);
+    }
+    #endif
+    cell_counts.update_device(ncell_3d+1,true);
+#ifndef LAL_USE_OLD_NEIGHBOR
+    cell_subgroup_counts.update_device(ncell_3d+1,true);
+    subgroup2cell.update_device(subgroup_count,true);
+#endif
     time_hybrid1.stop();
     for (int i=0; i<nall; i++) {
       int celli=cell_id[i];
@@ -541,7 +728,7 @@ void Neighbor::build_nbor_list(double **x, const int inum, const int host_inum,
       particle_id[ploc]=i;
     }
     time_hybrid2.start();
-    ucl_copy(atom.dev_particle_id,atom.host_particle_id,true);
+    ucl_copy(atom.dev_particle_id,atom.host_particle_id,nall,true);
     time_hybrid2.stop();
     _bin_time+=MPI_Wtime()-stime;
   }
@@ -553,6 +740,7 @@ void Neighbor::build_nbor_list(double **x, const int inum, const int host_inum,
 
   // If binning on GPU, do this now
   if (_gpu_nbor==1) {
+    mn = _max_nbors;
     const numtyp i_cell_size=static_cast<numtyp>(1.0/_cell_size);
     const int neigh_block=_block_cell_id;
     const int GX=(int)ceil((float)nall/neigh_block);
@@ -563,7 +751,7 @@ void Neighbor::build_nbor_list(double **x, const int inum, const int host_inum,
     _shared->k_cell_id.run(&atom.x, &atom.dev_cell_id,
                            &atom.dev_particle_id, &sublo0, &sublo1,
                            &sublo2, &i_cell_size, &ncellx, &ncelly, &ncellz,
-                           &nt, &nall, &_cells_in_cutoff);
+                           &nt, &nall, &cells_in_cutoff);
 
     atom.sort_neighbor(nall);
 
@@ -575,22 +763,37 @@ void Neighbor::build_nbor_list(double **x, const int inum, const int host_inum,
 
   /* build the neighbor list */
   const int cell_block=_block_nbor_build;
+#ifndef LAL_USE_OLD_NEIGHBOR
+  int nblocks = (subgroup_count-1)/(cell_block/_simd_size)+1;
+  _shared->k_build_nbor.set_size(nblocks, cell_block);
+  _shared->k_build_nbor.run(&atom.x, &atom.dev_particle_id,
+                            &cell_counts, &dev_nbor, &nbor_host,
+                            &dev_numj_host, &mn, &cutoff_cast, &ncellx,
+                            &ncelly, &ncellz, &inum, &nt, &nall,
+                            &_threads_per_atom, &cells_in_cutoff,
+                            &cell_subgroup_counts, &subgroup2cell,
+                            &subgroup_count, _bin_stencil.begin(),
+                            &error_flag);
+  error_flag.update_host();
+#else
   _shared->k_build_nbor.set_size(ncellx-ghost_cells,(ncelly-ghost_cells)*
                                  (ncellz-ghost_cells),cell_block,1);
   _shared->k_build_nbor.run(&atom.x, &atom.dev_particle_id,
                             &cell_counts, &dev_nbor, &nbor_host,
-                            &dev_numj_host, &_max_nbors, &cutoff_cast, &ncellx,
+                            &dev_numj_host, &mn, &cutoff_cast, &ncellx,
                             &ncelly, &ncellz, &inum, &nt, &nall,
-                            &_threads_per_atom, &_cells_in_cutoff);
+                            &_threads_per_atom, &cells_in_cutoff);
+#endif
 
   /* Get the maximum number of nbors and realloc if necessary */
-  UCL_D_Vec<int> numj;
-  numj.view_offset(inum,dev_nbor,inum);
-  ucl_copy(host_acc,numj,inum,true);
-  if (nt>inum) {
-    UCL_H_Vec<int> host_offset;
-    host_offset.view_offset(inum,host_acc,nt-inum);
-    ucl_copy(host_offset,dev_numj_host,nt-inum,true);
+  UCL_D_Vec<int> _numj_view;
+  if (_gpu_nbor!=2 || inum<nt) {
+    _numj_view.view_offset(inum,dev_nbor,inum);
+    ucl_copy(host_acc,_numj_view,inum,true);
+    if (nt>inum) {
+      _host_offset.view_offset(inum,host_acc,nt-inum);
+      ucl_copy(_host_offset,dev_numj_host,nt-inum,true);
+    }
   }
 
   if (_gpu_nbor!=2) {
@@ -608,7 +811,7 @@ void Neighbor::build_nbor_list(double **x, const int inum, const int host_inum,
       if (_time_device)
         time_kernel.add_to_total();
       build_nbor_list(x, inum, host_inum, nall, atom, sublo, subhi, tag,
-                      nspecial, special, success, mn);
+                      nspecial, special, success, mn, error_flag);
       return;
     }
   }
@@ -634,5 +837,5 @@ void Neighbor::build_nbor_list(double **x, const int inum, const int host_inum,
 template void Neighbor::build_nbor_list<PRECISION,ACC_PRECISION>
      (double **x, const int inum, const int host_inum, const int nall,
       Atom<PRECISION,ACC_PRECISION> &atom, double *sublo, double *subhi,
-      tagint *, int **, tagint **, bool &success, int &mn);
-
+      tagint *, int **, tagint **, bool &success, int &mn,
+      UCL_Vector<int,int> &error_flag);
diff --git a/lib/gpu/lal_neighbor.h b/lib/gpu/lal_neighbor.h
index 996deaff6d..5939567a41 100644
--- a/lib/gpu/lal_neighbor.h
+++ b/lib/gpu/lal_neighbor.h
@@ -1,6 +1,7 @@
 /***************************************************************************
                                   neighbor.h
                              -------------------
+                            Nitin Dhamankar (Intel)
                             W. Michael Brown (ORNL)
                               Peng Wang (Nvidia)
 
@@ -19,14 +20,25 @@
 
 #include "lal_atom.h"
 #include "lal_neighbor_shared.h"
+#include <sstream>
 
 #define IJ_SIZE 131072
 
+#if !defined(USE_OPENCL) && !defined(USE_HIP)
+#ifndef LAL_USE_OLD_NEIGHBOR
+// Issue with incorrect results with CUDA 11.2
+#if (CUDA_VERSION > 11019) && (CUDA_VERSION < 11030)
+#define LAL_USE_OLD_NEIGHBOR
+#endif
+#endif
+#endif
+
 namespace LAMMPS_AL {
 
 class Neighbor {
  public:
-  Neighbor() : _allocated(false), _use_packing(false), _ncells(0) {}
+  Neighbor() : _allocated(false), _use_packing(false), _ncells(0),
+    _old_max_nbors(0) {}
   ~Neighbor() { clear(); }
 
   /// Determine whether neighbor unpacking should be used
@@ -37,7 +49,7 @@ class Neighbor {
   /// Clear any old data and setup for new LAMMPS run
   /** \param inum Initial number of particles whose neighbors stored on device
     * \param host_inum Initial number of particles whose nbors copied to host
-    * \param max_nbors Initial number of rows in the neighbor matrix
+    * \param max_nbors Factor (in percentage) applied to density calculated max
     * \param gpu_nbor 0 if neighboring will be performed on host
     *        gpu_nbor 1 if neighboring will be performed on device
     *        gpu_nbor 2 if binning on host and neighboring on device
@@ -48,33 +60,41 @@ class Neighbor {
     *                than the force kernel
     * \param threads_per_atom Number of threads used per atom for force
     *                         calculation
-    * \param compile_flags Flags for JIT compiling **/
+    * \param compile_flags Flags for JIT compiling
+    * \param ilist_map true if ilist mapping data structures used (3-body) **/
   bool init(NeighborShared *shared, const int inum, const int host_inum,
             const int max_nbors, const int maxspecial, UCL_Device &dev,
             const int gpu_nbor, const int gpu_host, const bool pre_cut,
             const int block_cell_2d, const int block_cell_id,
             const int block_nbor_build, const int threads_per_atom,
-            const int warp_size, const bool time_device,
-            const std::string compile_flags);
+            const int simd_size, const bool time_device,
+            const std::string compile_flags, const bool ilist_map);
 
-  /// Set the size of the cutoff+skin
-  inline void cell_size(const double size, const double cutoff) {
-    _cell_size=size;
+  /// Set the cutoff+skin
+  inline void set_cutoff(const double cutoff) {
     _cutoff=cutoff;
-    if (cutoff>size)
-      _cells_in_cutoff=static_cast<int>(ceil(cutoff/size));
-    else
-      _cells_in_cutoff=1;
+
+    #ifndef LAL_USE_OLD_NEIGHBOR
+    _cell_size=_shared->cell_size();
+    _auto_cell_size=_shared->auto_cell_size();
+    const int cells_in_cutoff=static_cast<int>(ceil(_cutoff/_cell_size));
+    if (cells_in_cutoff > 2) _cell_size=_cutoff*0.5;
+    _old_ncellx = _old_ncelly = _old_ncellz = -1;
+    #else
+    _cell_size=cutoff;
+    _auto_cell_size=false;
+    #endif
   }
 
-  /// Get the size of the cutoff+skin
-  inline double cell_size() const { return _cell_size; }
+  /// Get the cutoff+skin
+  inline double cutoff() { return _cutoff; }
 
   /// Check if there is enough memory for neighbor data and realloc if not
   /** \param inum Number of particles whose nbors will be stored on device
     * \param max_nbor Current max number of neighbors for a particle
     * \param success False if insufficient memory **/
-  inline void resize(const int inum, const int max_nbor, bool &success) {
+  inline void resize(const int inum, int max_nbor, bool &success) {
+    if (max_nbor == 0) max_nbor = 1;
     if (inum>_max_atoms || max_nbor>_max_nbors) {
       _max_atoms=static_cast<int>(static_cast<double>(inum)*1.10);
       if (max_nbor>_max_nbors)
@@ -88,8 +108,9 @@ class Neighbor {
     * \param host_inum Number of particles whose nbors will be copied to host
     * \param max_nbor Current max number of neighbors for a particle
     * \param success False if insufficient memory **/
-  inline void resize(const int inum, const int host_inum, const int max_nbor,
+  inline void resize(const int inum, const int host_inum, int max_nbor,
                      bool &success) {
+    if (max_nbor == 0) max_nbor = 1;
     if (inum>_max_atoms || max_nbor>_max_nbors || host_inum>_max_host) {
       _max_atoms=static_cast<int>(static_cast<double>(inum)*1.10);
       _max_host=static_cast<int>(static_cast<double>(host_inum)*1.10);
@@ -99,15 +120,8 @@ class Neighbor {
     }
   }
 
-  inline void acc_timers() {
+  inline void acc_timers(FILE *screen) {
     if (_nbor_time_avail) {
-      if (_gpu_nbor==2) {
-        int mn=0;
-        for (int i=0; i<_total_atoms; i++)
-          mn=std::max(mn,host_acc[i]);
-        if (mn>_max_nbors)
-          assert(0==1);
-      }
       if (_time_device) {
         time_nbor.add_to_total();
         if (_use_packing==false) time_kernel.add_to_total();
@@ -172,9 +186,10 @@ class Neighbor {
   /// Build nbor list on the device
   template <class numtyp, class acctyp>
   void build_nbor_list(double **x, const int inum, const int host_inum,
-                       const int nall, Atom<numtyp,acctyp> &atom, double *sublo,
-                       double *subhi, tagint *tag, int **nspecial, tagint **special,
-                       bool &success, int &max_nbors);
+                       const int nall, Atom<numtyp,acctyp> &atom,
+                       double *sublo, double *subhi, tagint *tag,
+                       int **nspecial, tagint **special, bool &success,
+                       int &max_nbors, UCL_Vector<int,int> &error_flag);
 
   /// Return the number of bytes used on device
   inline double gpu_bytes() {
@@ -193,14 +208,16 @@ class Neighbor {
     * - 3rd row is starting location in packed nbors
     * - Remaining rows are the neighbors arranged for coalesced access **/
   UCL_D_Vec<int> dev_nbor;
+  /// Starting location in packed neighbors used only by unpack kernel
+  UCL_D_Vec<int> dev_packed_begin;
   /// Packed storage for neighbor lists copied from host
   UCL_D_Vec<int> dev_packed;
   /// Host buffer for copying neighbor lists
   UCL_H_Vec<int> host_packed;
   /// Host storage for nbor counts (row 1) & accumulated neighbor counts (row2)
   UCL_H_Vec<int> host_acc;
-  /// Device storage for accessing atom indices from the neighbor list (3-body)
-  UCL_D_Vec<int> dev_ilist;
+  /// Storage for accessing atom indices from the neighbor list (3-body)
+  UCL_Vector<int,int> three_ilist;
 
   // ----------------- Data for GPU Neighbor Calculation ---------------
 
@@ -217,18 +234,36 @@ class Neighbor {
   UCL_D_Vec<tagint> dev_special, dev_special_t;
   /// Host/Device storage for number of particles per cell
   UCL_Vector<int,int> cell_counts;
+  #ifndef LAL_USE_OLD_NEIGHBOR
+  /// Host/Device storage for number of subgroups per cell
+  UCL_Vector<int,int> cell_subgroup_counts;
+  /// Host/Device storage for subgroup to cell mapping
+  UCL_Vector<int,int> subgroup2cell;
+  #endif
   int *cell_iter;
 
   /// Device timers
   UCL_Timer time_nbor, time_kernel, time_hybrid1, time_hybrid2, time_transpose;
 
+  /// Effective SIMD width of neighbor build kernel
+  inline int simd_size() { return _simd_size; }
+
+  template <class t>
+    inline std::string toa(const t& in) {
+    std::ostringstream o;
+    o.precision(2);
+    o << in;
+    return o.str();
+  }
+
  private:
   NeighborShared *_shared;
   UCL_Device *dev;
   bool _allocated, _use_packing, _nbor_time_avail, _time_device;
   int _gpu_nbor, _max_atoms, _max_nbors, _max_host, _nbor_pitch, _maxspecial;
-  bool _gpu_host, _alloc_packed;
-  double _cutoff, _cell_size, _bin_time;
+  int _old_max_nbors;
+  bool _gpu_host, _alloc_packed, _ilist_map, _auto_cell_size;
+  double _cutoff, _bin_time, _max_neighbor_factor, _cell_size;
   enum UCL_MEMOPT _packed_permissions;
 
   double _gpu_bytes, _c_bytes, _cell_bytes;
@@ -236,18 +271,29 @@ class Neighbor {
 
   int _block_cell_2d, _block_cell_id, _max_block_nbor_build, _block_nbor_build;
   int _ncells, _threads_per_atom, _total_atoms;
-  int _cells_in_cutoff;
 
   template <class numtyp, class acctyp>
-  inline void resize_max_neighbors(const int maxn, bool &success);
+  inline void resize_max_neighbors(int maxn, bool &success);
 
-  int _warp_size;
+  // For viewing host arrays for data copy operations
+  UCL_H_Vec<int> _host_offset;
+  UCL_D_Vec<int> _nbor_offset, _acc_view, _numj_view;
+
+  #ifndef LAL_USE_OLD_NEIGHBOR
+  UCL_H_Vec<int> _host_bin_stencil;
+  UCL_Const _bin_stencil;
+  int _old_ncellx, _old_ncelly, _old_ncellz;
+  #endif
+
+  int _simd_size;
   inline void set_nbor_block_size(const int mn) {
-    int desired=mn/(2*_warp_size);
-    desired*=_warp_size;
-    if (desired<_warp_size) desired=_warp_size;
+    #ifdef LAL_USE_OLD_NEIGHBOR
+    int desired=mn/(2*_simd_size);
+    desired*=_simd_size;
+    if (desired<_simd_size) desired=_simd_size;
     else if (desired>_max_block_nbor_build) desired=_max_block_nbor_build;
     _block_nbor_build=desired;
+    #endif
   }
 };
 
diff --git a/lib/gpu/lal_neighbor_cpu.cu b/lib/gpu/lal_neighbor_cpu.cu
index f8b32e1746..3dfe23bdc2 100644
--- a/lib/gpu/lal_neighbor_cpu.cu
+++ b/lib/gpu/lal_neighbor_cpu.cu
@@ -19,6 +19,7 @@
 
 __kernel void kernel_unpack(__global int *dev_nbor,
                             const __global int *dev_ij,
+                            const __global int *dev_ij_begin,
                             const int inum, const int t_per_atom) {
   int tid=THREAD_ID_X;
   int offset=tid & (t_per_atom-1);
@@ -28,7 +29,7 @@ __kernel void kernel_unpack(__global int *dev_nbor,
     int nbor=ii+inum;
     int numj=dev_nbor[nbor];
     nbor+=inum;
-    int list=dev_nbor[nbor];
+    int list=dev_ij_begin[ii];
     int list_end=list+numj;
     list+=offset;
     nbor+=fast_mul(ii,t_per_atom-1)+offset;
@@ -40,4 +41,3 @@ __kernel void kernel_unpack(__global int *dev_nbor,
     }
   } // if ii
 }
-
diff --git a/lib/gpu/lal_neighbor_gpu.cu b/lib/gpu/lal_neighbor_gpu.cu
index f1da437c86..2aca505396 100644
--- a/lib/gpu/lal_neighbor_gpu.cu
+++ b/lib/gpu/lal_neighbor_gpu.cu
@@ -1,6 +1,7 @@
 // **************************************************************************
 //                               neighbor_gpu.cu
 //                             -------------------
+//                            Nitin Dhamankar (Intel)
 //                              Peng Wang (Nvidia)
 //                           W. Michael Brown (ORNL)
 //
@@ -32,7 +33,14 @@ _texture( pos_tex,float4);
 _texture_2d( pos_tex,int4);
 #endif
 
-__kernel void calc_cell_id(const numtyp4 *restrict pos,
+#ifdef NV_KERNEL
+#if (__CUDACC_VER_MAJOR__ == 11) && (__CUDACC_VER_MINOR__ == 2)
+// Issue with incorrect results in CUDA 11.2
+#define LAL_USE_OLD_NEIGHBOR
+#endif
+#endif
+
+__kernel void calc_cell_id(const numtyp4 *restrict x_,
                            unsigned *restrict cell_id,
                            int *restrict particle_id,
                            numtyp boxlo0, numtyp boxlo1, numtyp boxlo2,
@@ -43,7 +51,7 @@ __kernel void calc_cell_id(const numtyp4 *restrict pos,
 
   if (i < nall) {
     numtyp4 p;
-    fetch4(p,i,pos_tex); //pos[i];
+    fetch4(p,i,pos_tex); //x_[i];
 
     p.x -= boxlo0;
     p.y -= boxlo1;
@@ -138,16 +146,219 @@ __kernel void transpose(__global tagint *restrict out,
     out[j*rows_in+i] = block[ti][tj];
 }
 
+#ifndef LAL_USE_OLD_NEIGHBOR
+
+#define MAX_STENCIL_SIZE 25
+#if !defined(MAX_SUBGROUPS_PER_BLOCK)
+#define MAX_SUBGROUPS_PER_BLOCK 8
+#endif
+
+#if defined(NV_KERNEL) || defined(USE_HIP)
+__device__ __constant__  int bin_stencil[MAX_STENCIL_SIZE];
+#endif
+
 __kernel void calc_neigh_list_cell(const __global numtyp4 *restrict x_,
-                                   const __global int *restrict cell_particle_id,
-                                   const __global int *restrict cell_counts,
-                                   __global int *nbor_list,
-                                   __global int *host_nbor_list,
-                                   __global int *host_numj,
-                                   int neigh_bin_size, numtyp cell_size,
-                                   int ncellx, int ncelly, int ncellz,
-                                   int inum, int nt, int nall, int t_per_atom,
-                                   int cells_in_cutoff)
+                            const __global int *restrict cell_particle_id,
+                            const __global int *restrict cell_counts,
+                            __global int *nbor_list,
+                            __global int *host_nbor_list,
+                            __global int *host_numj,
+                            int neigh_bin_size, numtyp cutoff_neigh,
+                            int ncellx, int ncelly, int ncellz,
+                            int inum, int nt, int nall, int t_per_atom,
+                            int cells_in_cutoff,
+                            const __global int *restrict cell_subgroup_counts,
+                            const __global int *restrict subgroup2cell,
+                            int subgroup_count,
+#if defined(NV_KERNEL) || defined(USE_HIP)
+                            int *not_used, __global int *error_flag)
+#else
+                            __constant int *bin_stencil,
+                            __global int *error_flag)
+#endif
+{
+  int tid = THREAD_ID_X;
+  int bsx = BLOCK_SIZE_X;
+  int simd_size = simd_size();
+  int subgroup_id_local = tid / simd_size;
+  int subgroup_id_global = BLOCK_ID_X * bsx / simd_size + subgroup_id_local;
+  int lane_id = tid % simd_size;
+
+#if (SHUFFLE_AVAIL == 0)
+  __local int cell_list_sh[BLOCK_NBOR_BUILD];
+  __local numtyp4 pos_sh[BLOCK_NBOR_BUILD];
+  __local int local_cell_counts[BLOCK_NBOR_BUILD];
+#endif
+  __local int local_begin[(MAX_STENCIL_SIZE+1)*MAX_SUBGROUPS_PER_BLOCK];
+  __local int local_counts[(MAX_STENCIL_SIZE+1)*MAX_SUBGROUPS_PER_BLOCK];
+
+  if (subgroup_id_global < subgroup_count) {
+    // identify own cell for subgroup (icell) and local atom (i) for the lane
+    int icell = subgroup2cell[subgroup_id_global];
+    int icell_end = cell_counts[icell+1];
+    int i = cell_counts[icell] + (subgroup_id_global -
+                                  cell_subgroup_counts[icell]) *
+      simd_size + lane_id;
+
+    // Get count of the number of iterations to finish all cells
+    const int bin_stencil_stride = cells_in_cutoff * 2 + 1;
+    const int bin_stencil_size = bin_stencil_stride * bin_stencil_stride;
+    int offset = 0;
+    int cell_count = 0, jcellyz, jcell_begin;
+    const int offset2 = subgroup_id_local * (MAX_STENCIL_SIZE+1);
+    const int niter = (bin_stencil_size - 1)/simd_size + 1;
+    int end_idx = simd_size;
+    for (int ni = 0; ni < niter; ni++) {
+      if (ni == niter - 1)
+        end_idx = bin_stencil_size - offset;
+      if (lane_id < end_idx) {
+        jcellyz = icell + bin_stencil[lane_id + offset];
+        jcell_begin = cell_counts[jcellyz - cells_in_cutoff];
+        local_begin[lane_id + offset2 + offset] = jcell_begin;
+            const int local_count = cell_counts[jcellyz + cells_in_cutoff + 1] -
+                                    jcell_begin;
+            cell_count += local_count;
+        local_counts[lane_id + offset2 + offset] = local_count;
+      }
+      offset += simd_size;
+    }
+
+#if (SHUFFLE_AVAIL == 0)
+    local_cell_counts[tid] = cell_count;
+    offset = subgroup_id_local * simd_size;
+    for (unsigned int mask=simd_size/2; mask>0; mask>>=1) {
+      simdsync();
+      local_cell_counts[tid] += local_cell_counts[ offset + lane_id^mask ];
+    }
+    simdsync();
+    cell_count = local_cell_counts[tid];
+#else
+    #pragma unroll
+    for (unsigned int s=simd_size/2; s>0; s>>=1)
+      cell_count += shfl_xor(cell_count, s, simd_size);
+#endif
+
+    int num_iter = cell_count;
+    int remainder = num_iter % simd_size;
+    if (remainder == 0) remainder = simd_size;
+    if (num_iter) num_iter = (num_iter - 1) / simd_size + 1;
+
+    numtyp4 diff;
+    numtyp r2;
+
+    int pid_i = nall, lpid_j, stride;
+    numtyp4 atom_i, atom_j;
+    int cnt = 0;
+    __global int *neigh_counts, *neigh_list;
+
+    if (i < icell_end)
+      pid_i = cell_particle_id[i];
+
+    if (pid_i < nt) {
+      fetch4(atom_i,pid_i,pos_tex); //pos[i];
+    }
+
+    if (pid_i < inum) {
+      stride=inum;
+      neigh_counts=nbor_list+stride+pid_i;
+      neigh_list=neigh_counts+stride+pid_i*(t_per_atom-1);
+      stride=stride*t_per_atom-t_per_atom;
+      nbor_list[pid_i]=pid_i;
+    } else {
+      stride=0;
+      neigh_counts=host_numj+pid_i-inum;
+      neigh_list=host_nbor_list+(pid_i-inum)*neigh_bin_size;
+    }
+
+    // loop through neighbors
+    int bin_shift = 0;
+    int zy = -1;
+    int num_atom_cell = 0;
+    int cell_pos = lane_id;
+    end_idx = simd_size;
+    for (int ci = 0; ci < num_iter; ci++) {
+      cell_pos += simd_size;
+      while (cell_pos >= num_atom_cell && zy < bin_stencil_size) {
+        // Shift lane index into atom bins based on remainder from last bin
+        bin_shift += num_atom_cell % simd_size;
+        if (bin_shift >= simd_size) bin_shift -= simd_size;
+        cell_pos = lane_id - bin_shift;
+        if (cell_pos < 0) cell_pos += simd_size;
+        // Move to next bin
+        zy++;
+        jcell_begin = local_begin[offset2 + zy];
+        num_atom_cell = local_counts[offset2 + zy];
+      }
+
+      if (zy < bin_stencil_size) {
+        lpid_j =  cell_particle_id[jcell_begin + cell_pos];
+        fetch4(atom_j,lpid_j,pos_tex);
+#if (SHUFFLE_AVAIL == 0)
+        cell_list_sh[tid] = lpid_j;
+        pos_sh[tid].x = atom_j.x;
+        pos_sh[tid].y = atom_j.y;
+        pos_sh[tid].z = atom_j.z;
+      }
+      simdsync();
+#else
+      }
+#endif
+
+      if (ci == num_iter-1) end_idx = remainder;
+
+      for (int j = 0; j < end_idx; j++) {
+#if (SHUFFLE_AVAIL == 0)
+        int pid_j = cell_list_sh[offset+j]; // gather from shared memory
+        diff.x = atom_i.x - pos_sh[offset+j].x;
+        diff.y = atom_i.y - pos_sh[offset+j].y;
+        diff.z = atom_i.z - pos_sh[offset+j].z;
+#else
+        int pid_j = simd_broadcast_i(lpid_j, j, simd_size);
+#ifdef _DOUBLE_DOUBLE
+        diff.x = atom_i.x - simd_broadcast_d(atom_j.x, j, simd_size);
+        diff.y = atom_i.y - simd_broadcast_d(atom_j.y, j, simd_size);
+        diff.z = atom_i.z - simd_broadcast_d(atom_j.z, j, simd_size);
+#else
+        diff.x = atom_i.x - simd_broadcast_f(atom_j.x, j, simd_size);
+        diff.y = atom_i.y - simd_broadcast_f(atom_j.y, j, simd_size);
+        diff.z = atom_i.z - simd_broadcast_f(atom_j.z, j, simd_size);
+#endif
+#endif
+
+        r2 = diff.x*diff.x + diff.y*diff.y + diff.z*diff.z;
+//USE CUTOFFSQ?
+        if (r2 < cutoff_neigh*cutoff_neigh && pid_j != pid_i && pid_i < nt) {
+          if (cnt < neigh_bin_size) {
+            cnt++;
+            *neigh_list = pid_j;
+            neigh_list++;
+            if ((cnt & (t_per_atom-1))==0)
+              neigh_list=neigh_list+stride;
+          } else
+            *error_flag=1;
+        }
+      } // for j
+#if (SHUFFLE_AVAIL == 0)
+      simdsync();
+#endif
+    } // for (ci)
+    if (pid_i < nt)
+      *neigh_counts = cnt;
+  } // if (subgroup_id_global < subgroup_count)
+}
+
+#else
+
+__kernel void calc_neigh_list_cell(const __global numtyp4 *restrict x_,
+                                const __global int *restrict cell_particle_id,
+                                const __global int *restrict cell_counts,
+                                __global int *nbor_list,
+                                __global int *host_nbor_list,
+                                __global int *host_numj,
+                                int neigh_bin_size, numtyp cell_size,
+                                int ncellx, int ncelly, int ncellz,
+                                int inum, int nt, int nall, int t_per_atom,
+                                int cells_in_cutoff)
 {
   int tid = THREAD_ID_X;
   int ix = BLOCK_ID_X + cells_in_cutoff;
@@ -232,7 +443,7 @@ __kernel void calc_neigh_list_cell(const __global numtyp4 *restrict x_,
                 diff.z = atom_i.z - pos_sh[j].z;
 
                 r2 = diff.x*diff.x + diff.y*diff.y + diff.z*diff.z;
-                if (r2 < cell_size*cell_size && pid_j != pid_i) { //  && r2 > 1e-5
+                if (r2 < cell_size*cell_size && pid_j != pid_i) {
                   cnt++;
                   if (cnt <= neigh_bin_size) {
                     *neigh_list = pid_j;
@@ -253,6 +464,8 @@ __kernel void calc_neigh_list_cell(const __global numtyp4 *restrict x_,
   } // for (i)
 }
 
+#endif
+
 __kernel void kernel_special(__global int *dev_nbor,
                              __global int *host_nbor_list,
                              const __global int *host_numj,
@@ -310,4 +523,3 @@ __kernel void kernel_special(__global int *dev_nbor,
     }
   } // if ii
 }
-
diff --git a/lib/gpu/lal_neighbor_shared.cpp b/lib/gpu/lal_neighbor_shared.cpp
index f1458b35be..e1c3f5ca68 100644
--- a/lib/gpu/lal_neighbor_shared.cpp
+++ b/lib/gpu/lal_neighbor_shared.cpp
@@ -13,6 +13,7 @@
     email                : brownw@ornl.gov
  ***************************************************************************/
 
+#include <cmath>
 #include "lal_precision.h"
 #include "lal_neighbor_shared.h"
 
@@ -48,6 +49,45 @@ void NeighborShared::clear() {
   }
 }
 
+double NeighborShared::best_cell_size(const double subx, const double suby,
+                                      const double subz, const int nlocal,
+                                      const double cut) {
+  if (_cached_cell_size && _cut_sort==cut) {
+    _cached_cell_size=false;
+    return _cell_size;
+  }
+
+  const double box_density = static_cast<double>(nlocal) / (subx*suby*subz);
+  const double density=box_density*cut*cut*cut;
+  if (density >= 4.0 * _simd_size) return cut*0.5;
+  else if (density >= 0.5 * _simd_size) return cut;
+
+  const double iters = 60;
+  const double inc = cut/(iters-1);
+  const double iss = 1.0 / _simd_size;
+  double test_size = cut;
+  double best_iters = 1e200;
+  double best_size;
+  for (int i = 0; i < iters; i++) {
+    const double i_test_size = 1.0/test_size;
+    const int ncellx = static_cast<int>(ceil(subx*i_test_size));
+    const int ncelly = static_cast<int>(ceil(suby*i_test_size));
+    const int ncellz = static_cast<int>(ceil(subz*i_test_size));
+    const double density = box_density*test_size*test_size*test_size;
+    const double iters_per_cell = ceil(iss*density);
+    const double iters = ncellx*ncelly*ncellz*iters_per_cell*
+      ceil(density*27.0*iss);
+    if (iters < best_iters) {
+      best_iters = iters;
+      best_size = test_size;
+    }
+    test_size += inc;
+  }
+  const int cells_in_cutoff=static_cast<int>(ceil(cut/best_size));
+  if (cells_in_cutoff > 2) best_size=cut*0.5;
+  return best_size;
+}
+
 void NeighborShared::compile_kernels(UCL_Device &dev, const int gpu_nbor,
                                      const std::string flags) {
   if (_compiled)
@@ -56,11 +96,11 @@ void NeighborShared::compile_kernels(UCL_Device &dev, const int gpu_nbor,
   _gpu_nbor=gpu_nbor;
   if (_gpu_nbor==0) {
     nbor_program=new UCL_Program(dev);
-    nbor_program->load_string(neighbor_cpu,flags.c_str());
+    nbor_program->load_string(neighbor_cpu,flags.c_str(),nullptr,stderr);
     k_nbor.set_function(*nbor_program,"kernel_unpack");
   } else {
     build_program=new UCL_Program(dev);
-    build_program->load_string(neighbor_gpu,flags.c_str());
+    build_program->load_string(neighbor_gpu,flags.c_str(),nullptr,stderr);
 
     if (_gpu_nbor==1) {
       k_cell_id.set_function(*build_program,"calc_cell_id");
diff --git a/lib/gpu/lal_neighbor_shared.h b/lib/gpu/lal_neighbor_shared.h
index 5cfc4e4767..e574aaeaeb 100644
--- a/lib/gpu/lal_neighbor_shared.h
+++ b/lib/gpu/lal_neighbor_shared.h
@@ -47,6 +47,44 @@ class NeighborShared {
   /// Texture for cached position/type access with CUDA
   UCL_Texture neigh_tex;
 
+  /// Use a heuristic to approximate best bin size assuming uniform density
+  /** This is only called by core LAMMPS for atom sort sizes **/
+  inline double update_cell_size(const double subx, const double suby,
+                                 const double subz, const int nlocal,
+                                 const double cut) {
+    if (_auto_cell_size==false || subz==0.0) return cut;
+    else {
+      _cell_size=best_cell_size(subx, suby, subz, nlocal, cut);
+      _cached_cell_size=true;
+      _cut_sort=cut;
+      return _cell_size;
+    }
+  }
+
+  /// Use a heuristic to approximate best bin size assuming uniform density
+  double best_cell_size(const double subx, const double suby,
+                        const double subz, const int nlocal,
+                        const double cut);
+
+  /// Current cutoff used for cell size determination
+  inline double neighbor_cutoff() { return _neighbor_cutoff; }
+
+  /// Current neighbor cell size
+  inline double cell_size() { return _cell_size; }
+
+  /// Return setting for auto cell size
+  inline bool auto_cell_size() { return _auto_cell_size; }
+
+  inline void setup_auto_cell_size(const bool autosize, const double cut,
+                                   const int simd_size) {
+    _auto_cell_size = autosize;
+    _cached_cell_size = false;
+    _neighbor_cutoff = cut;
+    _cell_size = cut;
+    _simd_size = simd_size;
+    if (_simd_size < 2) _auto_cell_size = false;
+  }
+
   /// Compile kernels for neighbor lists
   void compile_kernels(UCL_Device &dev, const int gpu_nbor,
                        const std::string flags);
@@ -59,6 +97,8 @@ class NeighborShared {
  private:
   bool _compiled;
   int _gpu_nbor;
+  bool _auto_cell_size, _cached_cell_size;
+  double _neighbor_cutoff, _cell_size, _simd_size, _cut_sort;
 };
 
 }
diff --git a/lib/gpu/lal_pppm.cpp b/lib/gpu/lal_pppm.cpp
index 6b5bf88ea5..6e8fe237a6 100644
--- a/lib/gpu/lal_pppm.cpp
+++ b/lib/gpu/lal_pppm.cpp
@@ -71,7 +71,7 @@ grdtyp * PPPMT::init(const int nlocal, const int nall, FILE *_screen,
   if (flag!=0)
     return 0;
   if (sizeof(grdtyp)==sizeof(double) && device->double_precision()==false) {
-    flag=-5;
+    flag=-15;
     return 0;
   }
   if (device->ptx_arch()>0.0 && device->ptx_arch()<1.1) {
@@ -133,7 +133,7 @@ grdtyp * PPPMT::init(const int nlocal, const int nall, FILE *_screen,
                       UCL_SUCCESS);
   UCL_H_Vec<grdtyp> view;
   view.view(rho_coeff[0]+n2lo,numel,*ucl_device);
-  ucl_copy(d_rho_coeff,view,true);
+  ucl_copy(d_rho_coeff,view,false);
   _max_bytes+=d_rho_coeff.row_bytes();
 
   // Allocate storage for grid
@@ -191,6 +191,7 @@ void PPPMT::clear(const double cpu_time) {
   d_brick_counts.clear();
   error_flag.clear();
   d_brick_atoms.clear();
+  d_rho_coeff.clear();
 
   acc_timers();
   device->output_kspace_times(time_in,time_out,time_map,time_rho,time_interp,
@@ -261,7 +262,7 @@ void PPPMT::_precompute(const int ago, const int nlocal, const int nall,
   double delvolinv = delxinv*delyinv*delzinv;
   grdtyp f_delvolinv = delvolinv;
 
-  device->zero(d_brick_counts,d_brick_counts.numel());
+  d_brick_counts.zero();
   k_particle_map.set_size(GX,BX);
   k_particle_map.run(&atom->x, &atom->q, &f_delvolinv, &ainum,
                      &d_brick_counts, &d_brick_atoms, &_brick_x, &_brick_y,
@@ -286,6 +287,10 @@ void PPPMT::_precompute(const int ago, const int nlocal, const int nall,
   error_flag.update_host(true);
   time_out.stop();
 
+  #ifndef GERYON_OCL_FLUSH
+  error_flag.flush();
+  #endif
+
   _precompute_done=true;
 }
 
@@ -351,7 +356,7 @@ void PPPMT::interp(const grdtyp qqrd2e_scale) {
                &ans->force);
   time_interp.stop();
 
-  ans->copy_answers(false,false,false,false);
+  ans->copy_answers(false,false,false,false,0);
   if (_kspace_split==false)
     device->add_ans_object(ans);
 }
@@ -374,18 +379,19 @@ void PPPMT::compile_kernels(UCL_Device &dev) {
   #ifdef USE_OPENCL
   flags+=std::string(" -Dgrdtyp=")+ucl_template_name<grdtyp>()+" -Dgrdtyp4="+
          ucl_template_name<grdtyp>()+"4";
+  if (sizeof(grdtyp)==sizeof(double)) flags+=std::string(" -DGRD_DBL");
   #endif
 
   if (pppm_program) delete pppm_program;
   pppm_program=new UCL_Program(dev);
 
   #ifdef USE_OPENCL
-  pppm_program->load_string(pppm,flags.c_str());
+  pppm_program->load_string(pppm,flags.c_str(),nullptr,screen);
   #else
   if (sizeof(grdtyp)==sizeof(float))
-    pppm_program->load_string(pppm_f,flags.c_str());
+    pppm_program->load_string(pppm_f,flags.c_str(),nullptr,screen);
   else
-    pppm_program->load_string(pppm_d,flags.c_str());
+    pppm_program->load_string(pppm_d,flags.c_str(),nullptr,screen);
   #endif
 
   k_particle_map.set_function(*pppm_program,"particle_map");
diff --git a/lib/gpu/lal_pppm.cu b/lib/gpu/lal_pppm.cu
index ee9f1b61d6..e17df5b88c 100644
--- a/lib/gpu/lal_pppm.cu
+++ b/lib/gpu/lal_pppm.cu
@@ -35,11 +35,14 @@ _texture( q_tex,int2);
 #define pos_tex x_
 #define q_tex q_
 #pragma OPENCL EXTENSION cl_khr_global_int32_base_atomics: enable
+
+#ifdef GRD_DBL
 #if defined(cl_amd_fp64)
 #pragma OPENCL EXTENSION cl_amd_fp64 : enable
 #else
 #pragma OPENCL EXTENSION cl_khr_fp64 : enable
 #endif
+#endif
 
 #endif
 
diff --git a/lib/gpu/lal_pppm_ext.cpp b/lib/gpu/lal_pppm_ext.cpp
index b826881392..d548b94be1 100644
--- a/lib/gpu/lal_pppm_ext.cpp
+++ b/lib/gpu/lal_pppm_ext.cpp
@@ -129,7 +129,8 @@ double pppm_gpu_bytes_f() {
 void pppm_gpu_forces_f(double **f) {
   double etmp;
   PPPMF.atom->data_unavail();
-  PPPMF.ans->get_answers(f,nullptr,nullptr,nullptr,nullptr,etmp);
+  int error_flag;
+  PPPMF.ans->get_answers(f,nullptr,nullptr,nullptr,nullptr,etmp,error_flag);
 }
 
 double * pppm_gpu_init_d(const int nlocal, const int nall, FILE *screen,
@@ -173,6 +174,7 @@ double pppm_gpu_bytes_d() {
 void pppm_gpu_forces_d(double **f) {
   double etmp;
   PPPMD.atom->data_unavail();
-  PPPMD.ans->get_answers(f,nullptr,nullptr,nullptr,nullptr,etmp);
+  int error_flag;
+  PPPMD.ans->get_answers(f,nullptr,nullptr,nullptr,nullptr,etmp,error_flag);
 }
 
diff --git a/lib/gpu/lal_pre_cuda_hip.h b/lib/gpu/lal_pre_cuda_hip.h
new file mode 100644
index 0000000000..dfb6229bed
--- /dev/null
+++ b/lib/gpu/lal_pre_cuda_hip.h
@@ -0,0 +1,355 @@
+// **************************************************************************
+//                               pre_cuda_hip.h
+//                             -------------------
+//                           W. Michael Brown (ORNL)
+//                           Nitin Dhamankar (Intel)
+//
+//  Device-side preprocessor definitions for CUDA and HIP builds
+//
+// __________________________________________________________________________
+//    This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
+// __________________________________________________________________________
+//
+//    begin                :
+//    email                : brownw@ornl.gov
+// ***************************************************************************/
+
+//*************************************************************************
+//                       Device Configuration Definitions
+//                    See lal_preprocessor.h for definitions
+//*************************************************************************/
+
+// -------------------------------------------------------------------------
+//                           CUDA and HIP DEFINITIONS
+// -------------------------------------------------------------------------
+
+#if defined(NV_KERNEL) || defined(USE_HIP)
+
+// -------------------------------------------------------------------------
+//                             DEVICE CONFIGURATION
+// -------------------------------------------------------------------------
+
+
+#if defined(__HIP_PLATFORM_HCC__) || defined(__HIP_PLATFORM_AMD__)
+#define CONFIG_ID 303
+#define SIMD_SIZE 64
+#else
+#define CONFIG_ID 103
+#define SIMD_SIZE 32
+#endif
+
+#define MEM_THREADS SIMD_SIZE
+#define SHUFFLE_AVAIL 1
+#define FAST_MATH 1
+
+#define THREADS_PER_ATOM 4
+#define THREADS_PER_CHARGE 8
+#define THREADS_PER_THREE 2
+
+#define BLOCK_PAIR 256
+#define BLOCK_BIO_PAIR 256
+#define BLOCK_ELLIPSE 128
+#define PPPM_BLOCK_1D 64
+#define BLOCK_NBOR_BUILD 128
+#define BLOCK_CELL_2D 8
+#define BLOCK_CELL_ID 128
+
+#define MAX_SHARED_TYPES 11
+#define MAX_BIO_SHARED_TYPES 128
+#define PPPM_MAX_SPLINE 8
+
+// -------------------------------------------------------------------------
+//                          LEGACY DEVICE CONFIGURATION
+// -------------------------------------------------------------------------
+
+#ifdef __CUDA_ARCH__
+
+#if (__CUDA_ARCH__ < 200)
+
+#undef CONFIG_ID
+#define CONFIG_ID 101
+#define MEM_THREADS 16
+#undef THREADS_PER_ATOM
+#define THREADS_PER_ATOM 1
+#undef THREADS_PER_CHARGE
+#define THREADS_PER_CHARGE 16
+#undef BLOCK_PAIR
+#define BLOCK_PAIR 64
+#undef BLOCK_BIO_PAIR
+#define BLOCK_BIO_PAIR 64
+#undef BLOCK_NBOR_BUILD
+#define BLOCK_NBOR_BUILD 64
+#undef MAX_SHARED_TYPES
+#define MAX_SHARED_TYPES 8
+#undef SHUFFLE_AVAIL
+#define SHUFFLE_AVAIL 0
+
+#elseif (__CUDA_ARCH__ < 300)
+
+#undef CONFIG_ID
+#define CONFIG_ID 102
+#undef BLOCK_PAIR
+#define BLOCK_PAIR 128
+#undef BLOCK_BIO_PAIR
+#define BLOCK_BIO_PAIR 128
+#undef MAX_SHARED_TYPES
+#define MAX_SHARED_TYPES 8
+#undef SHUFFLE_AVAIL
+#define SHUFFLE_AVAIL 0
+
+#endif
+
+#endif
+
+// -------------------------------------------------------------------------
+//                              KERNEL MACROS
+// -------------------------------------------------------------------------
+
+#ifdef USE_HIP
+#include <hip/hip_runtime.h>
+#endif
+
+#define fast_mul(X,Y) (X)*(Y)
+
+#ifdef __CUDA_ARCH__
+#if (__CUDA_ARCH__ < 200)
+#define fast_mul __mul24
+#endif
+#endif
+
+#define EVFLAG 1
+#define NOUNROLL
+#define GLOBAL_ID_X threadIdx.x+fast_mul(blockIdx.x,blockDim.x)
+#define GLOBAL_ID_Y threadIdx.y+fast_mul(blockIdx.y,blockDim.y)
+#define GLOBAL_SIZE_X fast_mul(gridDim.x,blockDim.x);
+#define GLOBAL_SIZE_Y fast_mul(gridDim.y,blockDim.y);
+#define THREAD_ID_X threadIdx.x
+#define THREAD_ID_Y threadIdx.y
+#define BLOCK_ID_X blockIdx.x
+#define BLOCK_ID_Y blockIdx.y
+#define BLOCK_SIZE_X blockDim.x
+#define BLOCK_SIZE_Y blockDim.y
+#define NUM_BLOCKS_X gridDim.x
+
+#define __kernel extern "C" __global__
+#ifdef __local
+#undef __local
+#endif
+#define __local __shared__
+#define __global
+#define restrict __restrict__
+#define atom_add atomicAdd
+#define ucl_inline static __inline__ __device__
+
+#define simd_size() SIMD_SIZE
+
+#define simdsync()
+
+#ifdef NV_KERNEL
+#if (__CUDACC_VER_MAJOR__ >= 9)
+#undef simdsync
+#define simdsync() __syncwarp(0xffffffff)
+#endif
+#endif
+
+#ifdef __HIP_PLATFORM_NVCC__
+#undef simdsync()
+#define simdsync() __syncwarp(0xffffffff)
+#endif
+
+// -------------------------------------------------------------------------
+//                         KERNEL MACROS - TEXTURES
+// -------------------------------------------------------------------------
+
+#if defined(__HIP_PLATFORM_HCC__) || defined(__HIP_PLATFORM_AMD__)
+#define _texture(name, type)  __device__ type* name
+#define _texture_2d(name, type)  __device__ type* name
+#else
+#define _texture(name, type)  texture<type> name
+#define _texture_2d(name, type) texture<type,1> name
+#endif
+
+#if (__CUDACC_VER_MAJOR__ < 11)
+  #ifdef _DOUBLE_DOUBLE
+  #define fetch4(ans,i,pos_tex) {                        \
+    int4 xy = tex1Dfetch(pos_tex,i*2);                   \
+    int4 zt = tex1Dfetch(pos_tex,i*2+1);                 \
+    ans.x=__hiloint2double(xy.y, xy.x);                  \
+    ans.y=__hiloint2double(xy.w, xy.z);                  \
+    ans.z=__hiloint2double(zt.y, zt.x);                  \
+    ans.w=__hiloint2double(zt.w, zt.z);                  \
+  }
+  #define fetch(ans,i,q_tex) {                           \
+    int2 qt = tex1Dfetch(q_tex,i);                       \
+    ans=__hiloint2double(qt.y, qt.x);                    \
+  }
+  #else
+  #define fetch4(ans,i,pos_tex) ans=tex1Dfetch(pos_tex, i);
+  #define fetch(ans,i,q_tex) ans=tex1Dfetch(q_tex,i);
+  #endif
+#else
+  #define fetch4(ans,i,x) ans=x[i]
+  #define fetch(ans,i,q) ans=q[i]
+  #undef _texture
+  #undef _texture_2d
+  #define _texture(name, type)
+  #define _texture_2d(name, type)
+  #define pos_tex x_
+  #define quat_tex qif
+  #define q_tex q_
+  #define vel_tex v_
+  #define mu_tex mu_
+#endif
+
+#if defined(__HIP_PLATFORM_HCC__) || defined(__HIP_PLATFORM_AMD__)
+
+#undef fetch4
+#undef fetch
+
+#ifdef _DOUBLE_DOUBLE
+#define fetch4(ans,i,pos_tex) (ans=*(((double4*)pos_tex) + i))
+#define fetch(ans,i,q_tex)    (ans=*(((double *)  q_tex) + i))
+#else
+#define fetch4(ans,i,pos_tex) (ans=*(((float4*)pos_tex) + i))
+#define fetch(ans,i,q_tex)    (ans=*(((float *)  q_tex) + i))
+#endif
+
+#endif
+
+// -------------------------------------------------------------------------
+//                           KERNEL MACROS - MATH
+// -------------------------------------------------------------------------
+
+#ifdef CUDA_PRE_THREE
+struct __builtin_align__(16) _double4
+{
+  double x, y, z, w;
+};
+typedef struct _double4 double4;
+#endif
+
+#ifdef _DOUBLE_DOUBLE
+
+#define ucl_exp exp
+#define ucl_powr pow
+#define ucl_atan atan
+#define ucl_cbrt cbrt
+#define ucl_ceil ceil
+#define ucl_abs fabs
+#define ucl_rsqrt rsqrt
+#define ucl_sqrt sqrt
+#define ucl_recip(x) ((numtyp)1.0/(x))
+
+#else
+
+#define ucl_atan atanf
+#define ucl_cbrt cbrtf
+#define ucl_ceil ceilf
+#define ucl_abs fabsf
+#define ucl_recip(x) ((numtyp)1.0/(x))
+#define ucl_rsqrt rsqrtf
+#define ucl_sqrt sqrtf
+#define ucl_exp expf
+#define ucl_powr powf
+
+#endif
+
+// -------------------------------------------------------------------------
+//                         KERNEL MACROS - SHUFFLE
+// -------------------------------------------------------------------------
+
+#if SHUFFLE_AVAIL == 1
+
+#ifndef USE_HIP
+#if (__CUDACC_VER_MAJOR__ < 9)
+#define CUDA_PRE_NINE
+#endif
+#endif
+
+#if defined(CUDA_PRE_NINE) || defined(__HIP_PLATFORM_HCC__) || defined(__HIP_PLATFORM_AMD__)
+
+  #ifdef _SINGLE_SINGLE
+    #define shfl_down __shfl_down
+    #define shfl_xor __shfl_xor
+  #else
+    ucl_inline double shfl_down(double var, unsigned int delta, int width) {
+      int2 tmp;
+      tmp.x = __double2hiint(var);
+      tmp.y = __double2loint(var);
+      tmp.x = __shfl_down(tmp.x,delta,width);
+      tmp.y = __shfl_down(tmp.y,delta,width);
+      return __hiloint2double(tmp.x,tmp.y);
+    }
+    ucl_inline double shfl_xor(double var, unsigned int lanemask, int width) {
+      int2 tmp;
+      tmp.x = __double2hiint(var);
+      tmp.y = __double2loint(var);
+      tmp.x = __shfl_xor(tmp.x,lanemask,width);
+      tmp.y = __shfl_xor(tmp.y,lanemask,width);
+      return __hiloint2double(tmp.x,tmp.y);
+    }
+  #endif
+  #define simd_broadcast_i __shfl
+  #define simd_broadcast_f __shfl
+  #ifdef _DOUBLE_DOUBLE
+    ucl_inline double simd_broadcast_d(double var, unsigned int src,
+                                       int width) {
+      int2 tmp;
+      tmp.x = __double2hiint(var);
+      tmp.y = __double2loint(var);
+      tmp.x = __shfl(tmp.x,src,width);
+      tmp.y = __shfl(tmp.y,src,width);
+      return __hiloint2double(tmp.x,tmp.y);
+    }
+  #endif
+
+#else
+
+  #ifdef _SINGLE_SINGLE
+  ucl_inline float shfl_down(float var, unsigned int delta, int width) {
+    return __shfl_down_sync(0xffffffff, var, delta, width);
+  }
+  ucl_inline float shfl_xor(float var, unsigned int lanemask, int width) {
+    return __shfl_xor_sync(0xffffffff, var, lanemask, width);
+  }
+  #else
+  ucl_inline double shfl_down(double var, unsigned int delta, int width) {
+    int2 tmp;
+    tmp.x = __double2hiint(var);
+    tmp.y = __double2loint(var);
+    tmp.x = __shfl_down_sync(0xffffffff,tmp.x,delta,width);
+    tmp.y = __shfl_down_sync(0xffffffff,tmp.y,delta,width);
+    return __hiloint2double(tmp.x,tmp.y);
+  }
+  ucl_inline double shfl_xor(double var, unsigned int lanemask, int width) {
+    int2 tmp;
+    tmp.x = __double2hiint(var);
+    tmp.y = __double2loint(var);
+    tmp.x = __shfl_xor_sync(0xffffffff,tmp.x,lanemask,width);
+    tmp.y = __shfl_xor_sync(0xffffffff,tmp.y,lanemask,width);
+    return __hiloint2double(tmp.x,tmp.y);
+  }
+  #endif
+  #define simd_broadcast_i(var, src, width) \
+    __shfl_sync(0xffffffff, var, src, width)
+  #define simd_broadcast_f(var, src, width) \
+    __shfl_sync(0xffffffff, var, src, width)
+  #ifdef _DOUBLE_DOUBLE
+  ucl_inline double simd_broadcast_d(double var, unsigned int src, int width) {
+    int2 tmp;
+    tmp.x = __double2hiint(var);
+    tmp.y = __double2loint(var);
+    tmp.x = __shfl_sync(0xffffffff,tmp.x,src,width);
+    tmp.y = __shfl_sync(0xffffffff,tmp.y,src,width);
+    return __hiloint2double(tmp.x,tmp.y);
+  }
+  #endif
+#endif
+
+#endif
+
+// -------------------------------------------------------------------------
+//                            END CUDA / HIP DEFINITIONS
+// -------------------------------------------------------------------------
+
+#endif
diff --git a/lib/gpu/lal_pre_ocl_config.h b/lib/gpu/lal_pre_ocl_config.h
new file mode 100644
index 0000000000..15c503c942
--- /dev/null
+++ b/lib/gpu/lal_pre_ocl_config.h
@@ -0,0 +1,53 @@
+// **************************************************************************
+//                               pre_ocl_config.h
+//                             -------------------
+//                           W. Michael Brown (ORNL)
+//                           Nitin Dhamankar (Intel)
+//
+//  Device-side preprocessor definitions
+//
+// __________________________________________________________________________
+//    This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
+// __________________________________________________________________________
+//
+//    begin                :
+//    email                : brownw@ornl.gov
+// ***************************************************************************/
+
+//*************************************************************************
+//                       Device Configuration Definitions
+//                    See lal_preprocessor.h for definitions
+//                           Configuration order:
+//
+//  {CONFIG_NAME, CONFIG_ID, SIMD_SIZE, MEM_THREADS, SHUFFLE_AVAIL, FAST_MATH,
+//   THREADS_PER_ATOM, THREADS_PER_CHARGE, THREADS_PER_THREE, BLOCK_PAIR,
+//   BLOCK_BIO_PAIR, BLOCK_ELLIPSE, PPPM_BLOCK_1D, BLOCK_NBOR_BUILD,
+//   BLOCK_CELL_2D, BLOCK_CELL_ID, MAX_SHARED_TYPES, MAX_BIO_SHARED_TYPES,
+//   PPPM_MAX_SPLINE}
+//
+//*************************************************************************/
+
+const int nconfigs=6;
+const char * ocl_config_names[] =
+  {
+   "generic",
+   "nvidiagpu",
+   "amdgpu",
+   "intelgpu",
+   "applegpu",
+   "intelcpu"
+  };
+const char * ocl_config_strings[] =
+  {
+   "GENERIC,1,1,16,0,1,1,1,1,64,64,64,64,64,8,128,8,128,8",
+   "NVIDIA_GPU,203,32,32,1,1,4,8,2,256,256,128,64,128,8,128,11,128,8",
+   "AMD_GPU,403,64,64,0,1,4,8,2,256,256,128,64,128,8,128,11,128,8",
+#ifdef _SINGLE_SINGLE
+   "INTEL_GPU,500,8,16,1,1,4,8,1,64,64,64,64,64,8,128,8,128,8",
+   "APPLE_GPU,600,16,16,0,1,4,8,1,64,64,64,64,64,8,128,8,128,8",
+#else
+   "INTEL_GPU,500,8,16,1,1,2,8,1,64,64,64,64,64,8,128,8,128,8",
+   "APPLE_GPU,600,16,16,0,1,2,8,1,64,64,64,64,64,8,128,8,128,8",
+#endif
+   "INTEL_CPU,1500,8,8,1,1,1,1,1,64,64,64,64,64,8,64,8,128,8"
+  };
diff --git a/lib/gpu/lal_precision.h b/lib/gpu/lal_precision.h
index 7f82ba18aa..bb2423198f 100644
--- a/lib/gpu/lal_precision.h
+++ b/lib/gpu/lal_precision.h
@@ -20,6 +20,29 @@
 #include <cuda_runtime.h>
 #endif
 
+// ---------------------- OPENMP PREPROCESSOR STUFF ------------------
+#if defined(_OPENMP)
+  #if !defined(LAL_USE_OMP)
+  #define LAL_USE_OMP 1
+  #endif
+
+  #if !defined(LAL_USE_OMP_SIMD)
+    #if (_OPENMP >= 201307)
+    #define LAL_USE_OMP_SIMD 1
+    #else
+    #define LAL_USE_OMP_SIMD 0
+    #endif
+  #endif
+#else
+  #if !defined(LAL_USE_OMP)
+  #define LAL_USE_OMP 0
+  #endif
+
+  #if !defined(LAL_USE_OMP_SIMD)
+  #define LAL_USE_OMP_SIMD 0
+  #endif
+#endif
+
 struct _lgpu_int2 {
   int x; int y;
 };
@@ -75,6 +98,7 @@ inline std::ostream & operator<<(std::ostream &out, const _lgpu_double4 &v) {
 #define ACC_PRECISION double
 #define numtyp2 _lgpu_float2
 #define numtyp4 _lgpu_float4
+#define acctyp2 _lgpu_double2
 #define acctyp4 _lgpu_double4
 #endif
 
@@ -84,6 +108,7 @@ inline std::ostream & operator<<(std::ostream &out, const _lgpu_double4 &v) {
 #define ACC_PRECISION double
 #define numtyp2 _lgpu_double2
 #define numtyp4 _lgpu_double4
+#define acctyp2 _lgpu_double2
 #define acctyp4 _lgpu_double4
 #endif
 
@@ -93,44 +118,16 @@ inline std::ostream & operator<<(std::ostream &out, const _lgpu_double4 &v) {
 #define ACC_PRECISION float
 #define numtyp2 _lgpu_float2
 #define numtyp4 _lgpu_float4
+#define acctyp2 _lgpu_float2
 #define acctyp4 _lgpu_float4
 #endif
 
 enum{SPHERE_SPHERE,SPHERE_ELLIPSE,ELLIPSE_SPHERE,ELLIPSE_ELLIPSE};
 
-// OCL_DEFAULT_VENDOR: preprocessor define for hardware
-// specific sizes of OpenCL kernel related constants
-
-#ifdef FERMI_OCL
-#define OCL_DEFAULT_VENDOR "fermi"
-#endif
-
-#ifdef KEPLER_OCL
-#define OCL_DEFAULT_VENDOR "kepler"
-#endif
-
-#ifdef CYPRESS_OCL
-#define OCL_DEFAULT_VENDOR "cypress"
-#endif
-
-#ifdef GENERIC_OCL
-#define OCL_DEFAULT_VENDOR "generic"
-#endif
-
-#ifdef INTEL_OCL
-#define OCL_DEFAULT_VENDOR "intel"
-#endif
-
-#ifdef PHI_OCL
-#define OCL_DEFAULT_VENDOR "phi"
-#endif
-
-#ifndef OCL_DEFAULT_VENDOR
-#define OCL_DEFAULT_VENDOR "none"
-#endif
-
-// default to 32-bit smallint and other ints, 64-bit bigint: same as defined in src/lmptype.h
-#if !defined(LAMMPS_SMALLSMALL) && !defined(LAMMPS_BIGBIG) && !defined(LAMMPS_SMALLBIG)
+// default to 32-bit smallint and other ints, 64-bit bigint:
+//   same as defined in src/lmptype.h
+#if !defined(LAMMPS_SMALLSMALL) && !defined(LAMMPS_BIGBIG) && \
+  !defined(LAMMPS_SMALLBIG)
 #define LAMMPS_SMALLBIG
 #endif
 
diff --git a/lib/gpu/lal_preprocessor.h b/lib/gpu/lal_preprocessor.h
index 7c94438272..12cf6345c2 100644
--- a/lib/gpu/lal_preprocessor.h
+++ b/lib/gpu/lal_preprocessor.h
@@ -1,9 +1,10 @@
 // **************************************************************************
-//                              preprocessor.cu
+//                               preprocessor.h
 //                             -------------------
 //                           W. Michael Brown (ORNL)
+//                           Nitin Dhamankar (Intel)
 //
-//  Device code for CUDA-specific preprocessor definitions
+//  Device-side preprocessor definitions
 //
 // __________________________________________________________________________
 //    This file is part of the LAMMPS Accelerator Library (LAMMPS_AL)
@@ -14,566 +15,136 @@
 // ***************************************************************************/
 
 //*************************************************************************
-//                           Preprocessor Definitions
+//                       Device Configuration Definitions
 //
-//  Note: It is assumed that constants with the same names are defined with
-//  the same values in all files.
+//  For OpenCL, the configuration is a string (optionally controlled at
+//  runtime) where tokens specify the values below in order)
 //
-//  ARCH
-//     Definition:   Architecture number for accelerator
+//  CONFIG_ID:
+//     Definition:   Unique ID for a configuration
+//                   100-199 for NVIDIA GPUs with CUDA / HIP
+//                   200-299 for NVIDIA GPUs with OpenCL
+//                   300-399 for AMD GPUs with HIP
+//                   400-499 for AMD GPUs with OpenCL
+//                   500-599 for Intel GPUs with OpenCL
+//  SIMD_SIZE:
+//     Definition:   For CUDA this is the warp size.
+//                   For AMD this is the wavefront size.
+//                   For OpenCL < 2.1 this is the number of workitems
+//                     guarenteed to have the same instruction pointer
+//                   For OpenCL >= 2.1 this is the smallest expected subgroup
+//                     size. Actually subgroup sizes are determined per kernel.
 //  MEM_THREADS
-//     Definition:   Number of threads with sequential ids accessing memory
-//                   simultaneously on multiprocessor
-//  WARP_SIZE:
-//     Definition:   Number of threads guaranteed to be on the same instruction
+//     Definition:   Number of elements in main memory transaction. Used in
+//                   PPPM. If unknown, set to SIMD_SIZE.
+//  SHUFFLE_AVAIL
+//     Definition:   Controls the use of instructions for horizontal vector
+//                   operations. 0 disables and will increase shared memory
+//                   usage. 1 enables for CUDA, HIP, and OpenCL >= 2.1 on
+//                   NVIDIA and Intel devices.
+//  FAST_MATH
+//     Definition:   0: do not use -cl-fast-relaxed-math optimization flag or
+//                   native transcendentals for OpenCL (fused multiply-add
+//                   still enabled). For CUDA and HIP, this is controlled by
+//                   the Makefile at compile time. 1: enable fast math opts
+//
 //  THREADS_PER_ATOM
-//     Definition:   Default number of threads assigned per atom for pair styles
-//     Restructions: Must be power of 2; THREADS_PER_ATOM<=WARP_SIZE
+//     Definition:   Default number of work items or CUDA threads assigned per
+//                   per atom for pair styles
+//     Restrictions: Must be power of 2; THREADS_PER_ATOM<=SIMD_SIZE
 //  THREADS_PER_CHARGE
-//     Definition:   Default number of threads assigned per atom for pair styles
-//                   with charge
-//     Restructions: Must be power of 2; THREADS_PER_ATOM<=WARP_SIZE
-//  PPPM_MAX_SPLINE
-//     Definition:   Maximum order for splines in PPPM
-//  PPPM_BLOCK_1D
-//     Definition:   Thread block size for PPPM kernels
-//     Restrictions: PPPM_BLOCK_1D>=PPPM_MAX_SPLINE*PPPM_MAX_SPLINE
-//                   PPPM_BLOCK_1D%32==0
+//     Definition:   Default number of work items or CUDA threads assigned per
+//                   per atom for pair styles using charge
+//     Restrictions: Must be power of 2; THREADS_PER_ATOM<=SIMD_SIZE
+//  THREADS_PER_THREE
+//     Definition:   Default number of work items or CUDA threads assigned per
+//                   per atom for 3-body styles
+//     Restrictions: Must be power of 2; THREADS_PER_ATOM^2<=SIMD_SIZE
+//
 //  BLOCK_PAIR
-//     Definition:   Default thread block size for pair styles
-//     Restrictions:
+//     Definition:   Default block size for pair styles
+//     Restrictions: Must be integer multiple of SIMD_SIZE
+//  BLOCK_BIO_PAIR
+//     Definition:   Default block size for CHARMM styles
+//     Restrictions: Must be integer multiple of SIMD_SIZE
+//  BLOCK_ELLIPSE
+//     Definition:   Default block size for ellipsoidal models and some 3-body
+//                   styles
+//     Restrictions: Must be integer multiple of SIMD_SIZE
+//  PPPM_BLOCK_1D
+//     Definition:   Default block size for PPPM kernels
+//     Restrictions: Must be integer multiple of SIMD_SIZE
+//  BLOCK_NBOR_BUILD
+//     Definition:   Default block size for neighbor list builds
+//     Restrictions: Must be integer multiple of SIMD_SIZE
+//  BLOCK_CELL_2D
+//     Definition:   Default block size in each dimension for matrix transpose
+//  BLOCK_CELL_ID
+//     Definition:   Unused in current implementation; Maintained for legacy
+//                   purposes and specialized builds
+//
 //  MAX_SHARED_TYPES 8
 //     Definition:   Max # of atom type params can be stored in shared memory
 //     Restrictions: MAX_SHARED_TYPES*MAX_SHARED_TYPES<=BLOCK_PAIR
-//  BLOCK_CELL_2D
-//     Definition:   Default block size in each dimension for cell list builds
-//                   and matrix transpose
-//  BLOCK_CELL_ID
-//     Definition:   Default block size for binning atoms in cell list builds
-//  BLOCK_NBOR_BUILD
-//     Definition:   Default block size for neighbor list builds
-//  BLOCK_BIO_PAIR
-//     Definition:   Default thread block size for "bio" pair styles
 //  MAX_BIO_SHARED_TYPES
 //     Definition:   Max # of atom type params can be stored in shared memory
-//     Restrictions:  MAX_BIO_SHARED_TYPES<=BLOCK_BIO_PAIR*2
+//     Restrictions: MAX_BIO_SHARED_TYPES<=BLOCK_BIO_PAIR*2
+//  PPPM_MAX_SPLINE
+//     Definition:   Maximum order for splines in PPPM
+//     Restrictions: PPPM_BLOCK_1D>=PPPM_MAX_SPLINE*PPPM_MAX_SPLINE
 //
 //*************************************************************************/
 
-#define _texture(name, type)  texture<type> name
-#define _texture_2d(name, type) texture<type,1> name
-
 // -------------------------------------------------------------------------
-//                            HIP DEFINITIONS
+//                           CUDA and HIP DEFINITIONS
 // -------------------------------------------------------------------------
 
-#ifdef USE_HIP
-  #include <hip/hip_runtime.h>
-  #ifdef __HIP_PLATFORM_HCC__
-    #define mul24(x, y) __mul24(x, y)
-    #undef _texture
-    #undef _texture_2d
-    #define _texture(name, type)  __device__ type* name
-    #define _texture_2d(name, type)  __device__ type* name
-  #endif
-  #define GLOBAL_ID_X threadIdx.x+mul24(blockIdx.x,blockDim.x)
-  #define GLOBAL_ID_Y threadIdx.y+mul24(blockIdx.y,blockDim.y)
-  #define GLOBAL_SIZE_X mul24(gridDim.x,blockDim.x);
-  #define GLOBAL_SIZE_Y mul24(gridDim.y,blockDim.y);
-  #define THREAD_ID_X threadIdx.x
-  #define THREAD_ID_Y threadIdx.y
-  #define BLOCK_ID_X blockIdx.x
-  #define BLOCK_ID_Y blockIdx.y
-  #define BLOCK_SIZE_X blockDim.x
-  #define BLOCK_SIZE_Y blockDim.y
-  #define __kernel extern "C" __global__
-  #ifdef __local
-    #undef __local
-  #endif
-  #define __local __shared__
-  #define __global
-  #define restrict __restrict__
-  #define atom_add atomicAdd
-  #define ucl_inline static __inline__ __device__
-
-  #define THREADS_PER_ATOM 4
-  #define THREADS_PER_CHARGE 8
-  #define BLOCK_NBOR_BUILD 128
-  #define BLOCK_PAIR 256
-  #define BLOCK_BIO_PAIR 256
-  #define BLOCK_ELLIPSE 128
-  #define MAX_SHARED_TYPES 11
-
-  #ifdef _SINGLE_SINGLE
-    ucl_inline double shfl_xor(double var, int laneMask, int width) {
-  #ifdef __HIP_PLATFORM_HCC__
-      return __shfl_xor(var, laneMask, width);
-  #else
-      return __shfl_xor_sync(0xffffffff, var, laneMask, width);
-  #endif
-    }
-  #else
-    ucl_inline double shfl_xor(double var, int laneMask, int width) {
-      int2 tmp;
-      tmp.x = __double2hiint(var);
-      tmp.y = __double2loint(var);
-  #ifdef __HIP_PLATFORM_HCC__
-      tmp.x = __shfl_xor(tmp.x,laneMask,width);
-      tmp.y = __shfl_xor(tmp.y,laneMask,width);
-  #else
-      tmp.x = __shfl_xor_sync(0xffffffff, tmp.x,laneMask,width);
-      tmp.y = __shfl_xor_sync(0xffffffff, tmp.y,laneMask,width);
-  #endif
-      return __hiloint2double(tmp.x,tmp.y);
-    }
-  #endif
-
-  #ifdef __HIP_PLATFORM_HCC__
-    #define ARCH 600
-    #define WARP_SIZE 64
-  #endif
-
-  #ifdef __HIP_PLATFORM_NVCC__
-    #define ARCH __CUDA_ARCH__
-    #define WARP_SIZE 32
-  #endif
-
-  #define fast_mul(X,Y) (X)*(Y)
-
-  #define MEM_THREADS WARP_SIZE
-  #define PPPM_BLOCK_1D 64
-  #define BLOCK_CELL_2D 8
-  #define BLOCK_CELL_ID 128
-  #define MAX_BIO_SHARED_TYPES 128
-
-  #ifdef __HIP_PLATFORM_NVCC__
-    #ifdef _DOUBLE_DOUBLE
-      #define fetch4(ans,i,pos_tex) {                        \
-        int4 xy = tex1Dfetch(pos_tex,i*2);                   \
-        int4 zt = tex1Dfetch(pos_tex,i*2+1);                 \
-        ans.x=__hiloint2double(xy.y, xy.x);                  \
-        ans.y=__hiloint2double(xy.w, xy.z);                  \
-        ans.z=__hiloint2double(zt.y, zt.x);                  \
-        ans.w=__hiloint2double(zt.w, zt.z);                  \
-      }
-      #define fetch(ans,i,q_tex) {                           \
-        int2 qt = tex1Dfetch(q_tex,i);                       \
-        ans=__hiloint2double(qt.y, qt.x);                    \
-      }
-    #else
-      #define fetch4(ans,i,pos_tex) ans=tex1Dfetch(pos_tex, i);
-      #define fetch(ans,i,q_tex) ans=tex1Dfetch(q_tex,i);
-    #endif
-  #else
-    #ifdef _DOUBLE_DOUBLE
-      #define fetch4(ans,i,pos_tex) (ans=*(((double4*)pos_tex) + i))
-      #define fetch(ans,i,q_tex)    (ans=*(((double *)  q_tex) + i))
-    #else
-      #define fetch4(ans,i,pos_tex) (ans=*(((float4*)pos_tex) + i))
-      #define fetch(ans,i,q_tex)    (ans=*(((float *)  q_tex) + i))
-    #endif
-  #endif
-
-  #ifdef _DOUBLE_DOUBLE
-    #define ucl_exp exp
-    #define ucl_powr pow
-    #define ucl_atan atan
-    #define ucl_cbrt cbrt
-    #define ucl_ceil ceil
-    #define ucl_abs fabs
-    #define ucl_rsqrt rsqrt
-    #define ucl_sqrt sqrt
-    #define ucl_recip(x) ((numtyp)1.0/(x))
-
-  #else
-    #define ucl_atan atanf
-    #define ucl_cbrt cbrtf
-    #define ucl_ceil ceilf
-    #define ucl_abs fabsf
-    #define ucl_recip(x) ((numtyp)1.0/(x))
-    #define ucl_rsqrt rsqrtf
-    #define ucl_sqrt sqrtf
-
-    #ifdef NO_HARDWARE_TRANSCENDENTALS
-      #define ucl_exp expf
-      #define ucl_powr powf
-    #else
-      #define ucl_exp __expf
-      #define ucl_powr __powf
-    #endif
-  #endif
-#endif
-    
-// -------------------------------------------------------------------------
-//                            CUDA DEFINITIONS
-// -------------------------------------------------------------------------
-
-#ifdef NV_KERNEL
-
-#define GLOBAL_ID_X threadIdx.x+mul24(blockIdx.x,blockDim.x)
-#define GLOBAL_ID_Y threadIdx.y+mul24(blockIdx.y,blockDim.y)
-#define GLOBAL_SIZE_X mul24(gridDim.x,blockDim.x);
-#define GLOBAL_SIZE_Y mul24(gridDim.y,blockDim.y);
-#define THREAD_ID_X threadIdx.x
-#define THREAD_ID_Y threadIdx.y
-#define BLOCK_ID_X blockIdx.x
-#define BLOCK_ID_Y blockIdx.y
-#define BLOCK_SIZE_X blockDim.x
-#define BLOCK_SIZE_Y blockDim.y
-#define __kernel extern "C" __global__
-#define __local __shared__
-#define __global
-#define restrict __restrict__
-#define atom_add atomicAdd
-#define ucl_inline static __inline__ __device__
-
-#ifdef __CUDA_ARCH__
-#define ARCH __CUDA_ARCH__
-#else
-#define ARCH 100
-#endif
-
-#if (ARCH < 200)
-
-#define THREADS_PER_ATOM 1
-#define THREADS_PER_CHARGE 16
-#define BLOCK_NBOR_BUILD 64
-#define BLOCK_PAIR 64
-#define BLOCK_BIO_PAIR 64
-#define MAX_SHARED_TYPES 8
-
-#else
-
-#if (ARCH < 300)
-
-#define THREADS_PER_ATOM 4
-#define THREADS_PER_CHARGE 8
-#define BLOCK_NBOR_BUILD 128
-#define BLOCK_PAIR 128
-#define BLOCK_BIO_PAIR 128
-#define MAX_SHARED_TYPES 8
-
-#else
-
-#define THREADS_PER_ATOM 4
-#define THREADS_PER_CHARGE 8
-#define BLOCK_NBOR_BUILD 128
-#define BLOCK_PAIR 256
-#define BLOCK_BIO_PAIR 256
-#define BLOCK_ELLIPSE 128
-#define MAX_SHARED_TYPES 11
-
-#if (__CUDACC_VER_MAJOR__ < 9)
-
-#ifdef _SINGLE_SINGLE
-#define shfl_xor __shfl_xor
-#else
-ucl_inline double shfl_xor(double var, int laneMask, int width) {
-  int2 tmp;
-  tmp.x = __double2hiint(var);
-  tmp.y = __double2loint(var);
-  tmp.x = __shfl_xor(tmp.x,laneMask,width);
-  tmp.y = __shfl_xor(tmp.y,laneMask,width);
-  return __hiloint2double(tmp.x,tmp.y);
-}
-#endif
-
-#else
-
-#ifdef _SINGLE_SINGLE
-ucl_inline double shfl_xor(double var, int laneMask, int width) {
-  return __shfl_xor_sync(0xffffffff, var, laneMask, width);
-}
-#else
-ucl_inline double shfl_xor(double var, int laneMask, int width) {
-  int2 tmp;
-  tmp.x = __double2hiint(var);
-  tmp.y = __double2loint(var);
-  tmp.x = __shfl_xor_sync(0xffffffff,tmp.x,laneMask,width);
-  tmp.y = __shfl_xor_sync(0xffffffff,tmp.y,laneMask,width);
-  return __hiloint2double(tmp.x,tmp.y);
-}
-#endif
-
-#endif
-
-#endif
-
-#endif
-
-#define WARP_SIZE 32
-#define PPPM_BLOCK_1D 64
-#define BLOCK_CELL_2D 8
-#define BLOCK_CELL_ID 128
-#define MAX_BIO_SHARED_TYPES 128
-
-#ifdef _DOUBLE_DOUBLE
-#define fetch4(ans,i,pos_tex) {                        \
-  int4 xy = tex1Dfetch(pos_tex,i*2);                   \
-  int4 zt = tex1Dfetch(pos_tex,i*2+1);                 \
-  ans.x=__hiloint2double(xy.y, xy.x);                  \
-  ans.y=__hiloint2double(xy.w, xy.z);                  \
-  ans.z=__hiloint2double(zt.y, zt.x);                  \
-  ans.w=__hiloint2double(zt.w, zt.z);                  \
-}
-#define fetch(ans,i,q_tex) {                           \
-  int2 qt = tex1Dfetch(q_tex,i);                       \
-  ans=__hiloint2double(qt.y, qt.x);                    \
-}
-#else
-#define fetch4(ans,i,pos_tex) ans=tex1Dfetch(pos_tex, i);
-#define fetch(ans,i,q_tex) ans=tex1Dfetch(q_tex,i);
-#endif
-
-#if (__CUDA_ARCH__ < 200)
-#define fast_mul __mul24
-#define MEM_THREADS 16
-#else
-#define fast_mul(X,Y) (X)*(Y)
-#define MEM_THREADS 32
-#endif
-
-#ifdef CUDA_PRE_THREE
-struct __builtin_align__(16) _double4
-{
-  double x, y, z, w;
-};
-typedef struct _double4 double4;
-#endif
-
-#ifdef _DOUBLE_DOUBLE
-
-#define ucl_exp exp
-#define ucl_powr pow
-#define ucl_atan atan
-#define ucl_cbrt cbrt
-#define ucl_ceil ceil
-#define ucl_abs fabs
-#define ucl_rsqrt rsqrt
-#define ucl_sqrt sqrt
-#define ucl_recip(x) ((numtyp)1.0/(x))
-
-#else
-
-#define ucl_atan atanf
-#define ucl_cbrt cbrtf
-#define ucl_ceil ceilf
-#define ucl_abs fabsf
-#define ucl_recip(x) ((numtyp)1.0/(x))
-#define ucl_rsqrt rsqrtf
-#define ucl_sqrt sqrtf
-
-#ifdef NO_HARDWARE_TRANSCENDENTALS
-
-#define ucl_exp expf
-#define ucl_powr powf
-
-#else
-
-#define ucl_exp __expf
-#define ucl_powr __powf
-
-#endif
-
-#endif
-
+#if defined(NV_KERNEL) || defined(USE_HIP)
+#include "lal_pre_cuda_hip.h"
 #endif
 
 // -------------------------------------------------------------------------
-//                            NVIDIA GENERIC OPENCL DEFINITIONS
+//                         OPENCL DEVICE CONFIGURATAIONS
 // -------------------------------------------------------------------------
 
-#ifdef NV_GENERIC_OCL
+// See lal_pre_ocl_config.h for OpenCL device configurations
+
+#if !defined(NV_KERNEL) && !defined(USE_HIP)
 
 #define USE_OPENCL
-#define fast_mul mul24
-#define MEM_THREADS 16
-#define THREADS_PER_ATOM 1
-#define THREADS_PER_CHARGE 1
-#define BLOCK_PAIR 64
-#define MAX_SHARED_TYPES 8
-#define BLOCK_NBOR_BUILD 64
-#define BLOCK_BIO_PAIR 64
-
-#define WARP_SIZE 32
-#define PPPM_BLOCK_1D 64
-#define BLOCK_CELL_2D 8
-#define BLOCK_CELL_ID 128
-#define MAX_BIO_SHARED_TYPES 128
-
-#endif
 
 // -------------------------------------------------------------------------
-//                           NVIDIA FERMI OPENCL DEFINITIONS
+//                         OPENCL KERNEL MACROS
 // -------------------------------------------------------------------------
 
-#ifdef FERMI_OCL
-
-#define USE_OPENCL
-#define MEM_THREADS 32
-#define THREADS_PER_ATOM 4
-#define THREADS_PER_CHARGE 8
-#define BLOCK_PAIR 128
-#define MAX_SHARED_TYPES 11
-#define BLOCK_NBOR_BUILD 128
-#define BLOCK_BIO_PAIR 128
-
-#define WARP_SIZE 32
-#define PPPM_BLOCK_1D 64
-#define BLOCK_CELL_2D 8
-#define BLOCK_CELL_ID 128
-#define MAX_BIO_SHARED_TYPES 128
-
-#endif
-
-// -------------------------------------------------------------------------
-//                           NVIDIA KEPLER OPENCL DEFINITIONS
-// -------------------------------------------------------------------------
-
-#ifdef KEPLER_OCL
-
-#define USE_OPENCL
-#define MEM_THREADS 32
-#define THREADS_PER_ATOM 4
-#define THREADS_PER_CHARGE 8
-#define BLOCK_PAIR 256
-#define MAX_SHARED_TYPES 11
-#define BLOCK_NBOR_BUILD 128
-#define BLOCK_BIO_PAIR 256
-#define BLOCK_ELLIPSE 128
-
-#define WARP_SIZE 32
-#define PPPM_BLOCK_1D 64
-#define BLOCK_CELL_2D 8
-#define BLOCK_CELL_ID 128
-#define MAX_BIO_SHARED_TYPES 128
-
-#ifndef NO_OCL_PTX
-#define ARCH 300
-#ifdef _SINGLE_SINGLE
-inline float shfl_xor(float var, int laneMask, int width) {
-  float ret;
-  int c;
-  c = ((WARP_SIZE-width) << 8) | 0x1f;
-  asm volatile ("shfl.bfly.b32 %0, %1, %2, %3;" : "=f"(ret) : "f"(var), "r"(laneMask), "r"(c));
-  return ret;
-}
+#if (__OPENCL_VERSION__ > 199)
+#define NOUNROLL __attribute__((opencl_unroll_hint(1)))
 #else
-#pragma OPENCL EXTENSION cl_khr_fp64 : enable
-inline double shfl_xor(double var, int laneMask, int width) {
-  int c = ((WARP_SIZE-width) << 8) | 0x1f;
-  int x,y,x2,y2;
-  double ans;
-  asm volatile ("mov.b64 {%0, %1}, %2;" : "=r"(y), "=r"(x) : "d"(var));
-  asm volatile ("shfl.bfly.b32 %0, %1, %2, %3;" : "=r"(x2) : "r"(x), "r"(laneMask), "r"(c));
-  asm volatile ("shfl.bfly.b32 %0, %1, %2, %3;" : "=r"(y2) : "r"(y), "r"(laneMask), "r"(c));
-  asm volatile ("mov.b64 %0, {%1, %2};" : "=d"(ans) : "r"(y2), "r"(x2));
-  return ans;
-}
-#endif
+#define NOUNROLL
 #endif
 
-#endif
+#define GLOBAL_ID_X get_global_id(0)
+#define THREAD_ID_X get_local_id(0)
+#define BLOCK_ID_X get_group_id(0)
+#define BLOCK_SIZE_X get_local_size(0)
+#define GLOBAL_SIZE_X get_global_size(0)
+#define THREAD_ID_Y get_local_id(1)
+#define BLOCK_ID_Y get_group_id(1)
+#define NUM_BLOCKS_X get_num_groups(0)
+#define __syncthreads() barrier(CLK_LOCAL_MEM_FENCE)
+#define ucl_inline inline
 
 // -------------------------------------------------------------------------
-//                            AMD CYPRESS OPENCL DEFINITIONS
+//                      OPENCL KERNEL MACROS - TEXTURES
 // -------------------------------------------------------------------------
 
-#ifdef CYPRESS_OCL
-
-#define USE_OPENCL
-#define MEM_THREADS 32
-#define THREADS_PER_ATOM 4
-#define THREADS_PER_CHARGE 8
-#define BLOCK_PAIR 128
-#define MAX_SHARED_TYPES 8
-#define BLOCK_NBOR_BUILD 64
-#define BLOCK_BIO_PAIR 64
-
-#define WARP_SIZE 64
-#define PPPM_BLOCK_1D 64
-#define BLOCK_CELL_2D 8
-#define BLOCK_CELL_ID 128
-#define MAX_BIO_SHARED_TYPES 128
-
-#endif
+#define fetch4(ans,i,x) ans=x[i]
+#define fetch(ans,i,q) ans=q[i]
 
 // -------------------------------------------------------------------------
-//                           INTEL CPU OPENCL DEFINITIONS
+//                       OPENCL KERNEL MACROS - MATH
 // -------------------------------------------------------------------------
 
-#ifdef INTEL_OCL
-
-#define USE_OPENCL
-#define MEM_THREADS 16
-#define THREADS_PER_ATOM 1
-#define THREADS_PER_CHARGE 1
-#define BLOCK_PAIR 1
-#define MAX_SHARED_TYPES 0
-#define BLOCK_NBOR_BUILD 4
-#define BLOCK_BIO_PAIR 2
-#define BLOCK_ELLIPSE 2
-
-#define WARP_SIZE 1
-#define PPPM_BLOCK_1D 32
-#define BLOCK_CELL_2D 1
-#define BLOCK_CELL_ID 2
-#define MAX_BIO_SHARED_TYPES 0
-
-#endif
-
-// -------------------------------------------------------------------------
-//                           INTEL PHI OPENCL DEFINITIONS
-// -------------------------------------------------------------------------
-
-#ifdef PHI_OCL
-
-#define USE_OPENCL
-#define MEM_THREADS 16
-#define THREADS_PER_ATOM 1
-#define THREADS_PER_CHARGE 1
-#define BLOCK_PAIR 16
-#define MAX_SHARED_TYPES 0
-#define BLOCK_NBOR_BUILD 16
-#define BLOCK_BIO_PAIR 16
-#define BLOCK_ELLIPSE 16
-
-#define WARP_SIZE 1
-#define PPPM_BLOCK_1D 32
-#define BLOCK_CELL_2D 4
-#define BLOCK_CELL_ID 16
-#define MAX_BIO_SHARED_TYPES 0
-
-#endif
-
-// -------------------------------------------------------------------------
-//                            GENERIC OPENCL DEFINITIONS
-// -------------------------------------------------------------------------
-
-#ifdef GENERIC_OCL
-
-#define USE_OPENCL
-#define MEM_THREADS 16
-#define THREADS_PER_ATOM 1
-#define THREADS_PER_CHARGE 1
-#define BLOCK_PAIR 64
-#define MAX_SHARED_TYPES 8
-#define BLOCK_NBOR_BUILD 64
-#define BLOCK_BIO_PAIR 64
-
-#define WARP_SIZE 1
-#define PPPM_BLOCK_1D 64
-#define BLOCK_CELL_2D 8
-#define BLOCK_CELL_ID 128
-#define MAX_BIO_SHARED_TYPES 128
-
-#endif
-
-// -------------------------------------------------------------------------
-//                     OPENCL Stuff for All Hardware
-// -------------------------------------------------------------------------
-#ifdef USE_OPENCL
-
 #ifndef _SINGLE_SINGLE
 
 #ifndef cl_khr_fp64
@@ -589,48 +160,14 @@ inline double shfl_xor(double var, int laneMask, int width) {
 
 #endif
 
-#ifndef fast_mul
 #define fast_mul(X,Y) (X)*(Y)
-#endif
-
-#ifndef ARCH
-#define ARCH 0
-#endif
-
-#ifndef DRIVER
-#define DRIVER 0
-#endif
-
-#define GLOBAL_ID_X get_global_id(0)
-#define THREAD_ID_X get_local_id(0)
-#define BLOCK_ID_X get_group_id(0)
-#define BLOCK_SIZE_X get_local_size(0)
-#define GLOBAL_SIZE_X get_global_size(0)
-#define THREAD_ID_Y get_local_id(1)
-#define BLOCK_ID_Y get_group_id(1)
-#define __syncthreads() barrier(CLK_LOCAL_MEM_FENCE)
-#define ucl_inline inline
-#define fetch4(ans,i,x) ans=x[i]
-#define fetch(ans,i,q) ans=q[i]
 
 #define ucl_atan atan
 #define ucl_cbrt cbrt
 #define ucl_ceil ceil
 #define ucl_abs fabs
 
-#ifdef _DOUBLE_DOUBLE
-#define NO_HARDWARE_TRANSCENDENTALS
-#endif
-
-#ifdef NO_HARDWARE_TRANSCENDENTALS
-
-#define ucl_exp exp
-#define ucl_powr powr
-#define ucl_rsqrt rsqrt
-#define ucl_sqrt sqrt
-#define ucl_recip(x) ((numtyp)1.0/(x))
-
-#else
+#if defined(FAST_MATH) && !defined(_DOUBLE_DOUBLE)
 
 #define ucl_exp native_exp
 #define ucl_powr native_powr
@@ -638,23 +175,128 @@ inline double shfl_xor(double var, int laneMask, int width) {
 #define ucl_sqrt native_sqrt
 #define ucl_recip native_recip
 
+#else
+
+#define ucl_exp exp
+#define ucl_powr powr
+#define ucl_rsqrt rsqrt
+#define ucl_sqrt sqrt
+#define ucl_recip(x) ((numtyp)1.0/(x))
+
 #endif
 
+// -------------------------------------------------------------------------
+//                      OPENCL KERNEL MACROS - SHUFFLE
+// -------------------------------------------------------------------------
+
+#if (SHUFFLE_AVAIL == 1)
+  #ifdef cl_intel_subgroups
+    #pragma OPENCL EXTENSION cl_intel_subgroups : enable
+    #define shfl_down(var, delta, width) \
+      intel_sub_group_shuffle_down(var, var, delta)
+    #define shfl_xor(var, lanemask, width) \
+      intel_sub_group_shuffle_xor(var, lanemask)
+    #define simd_broadcast_i(var, src, width) sub_group_broadcast(var, src)
+    #define simd_broadcast_f(var, src, width) sub_group_broadcast(var, src)
+    #define simd_broadcast_d(var, src, width) sub_group_broadcast(var, src)
+  #else
+    #ifdef _SINGLE_SINGLE
+      inline float shfl_down(float var, unsigned int delta, int width) {
+        float ret;
+        int c;
+        c = ((SIMD_SIZE-width) << 8) | 0x1f;
+        asm volatile ("shfl.sync.down.b32 %0, %1, %2, %3, %4;" : "=f"(ret) : "f"(var), "r"(delta), "r"(c), "r"(0xffffffff));
+        return ret;
+      }
+      inline float shfl_xor(float var, unsigned int lanemask, int width) {
+        float ret;
+        int c;
+        c = ((SIMD_SIZE-width) << 8) | 0x1f;
+        asm volatile ("shfl.sync.bfly.b32 %0, %1, %2, %3, %4;" : "=f"(ret) : "f"(var), "r"(lanemask), "r"(c), "r"(0xffffffff));
+        return ret;
+      }
+    #else
+      inline double shfl_down(double var, unsigned int delta, int width) {
+        int c = ((SIMD_SIZE-width) << 8) | 0x1f;
+        int x,y,x2,y2;
+        double ans;
+        asm volatile ("mov.b64 {%0, %1}, %2;" : "=r"(y), "=r"(x) : "d"(var));
+        asm volatile ("shfl.sync.down.b32 %0, %1, %2, %3, %4;" : "=r"(x2) : "r"(x), "r"(delta), "r"(c), "r"(0xffffffff));
+        asm volatile ("shfl.sync.down.b32 %0, %1, %2, %3, %4;" : "=r"(y2) : "r"(y), "r"(delta), "r"(c), "r"(0xffffffff));
+        asm volatile ("mov.b64 %0, {%1, %2};" : "=d"(ans) : "r"(y2), "r"(x2));
+        return ans;
+      }
+      inline double shfl_xor(double var, unsigned int lanemask, int width) {
+        int c = ((SIMD_SIZE-width) << 8) | 0x1f;
+        int x,y,x2,y2;
+        double ans;
+        asm volatile ("mov.b64 {%0, %1}, %2;" : "=r"(y), "=r"(x) : "d"(var));
+        asm volatile ("shfl.sync.bfly.b32 %0, %1, %2, %3, %4;" : "=r"(x2) : "r"(x), "r"(lanemask), "r"(c), "r"(0xffffffff));
+        asm volatile ("shfl.sync.bfly.b32 %0, %1, %2, %3, %4;" : "=r"(y2) : "r"(y), "r"(lanemask), "r"(c), "r"(0xffffffff));
+        asm volatile ("mov.b64 %0, {%1, %2};" : "=d"(ans) : "r"(y2), "r"(x2));
+        return ans;
+      }
+    #endif
+    inline int simd_broadcast_i(int var, unsigned int src, int width) {
+      int ret;
+      int c;
+      c = ((SIMD_SIZE-width) << 8) | 0x1f;
+      asm volatile ("shfl.sync.idx.b32 %0, %1, %2, %3, %4;" : "=f"(ret) : "f"(var), "r"(src), "r"(c), "r"(0xffffffff));
+      return ret;
+    }
+    inline float simd_broadcast_f(float var, unsigned int src, int width) {
+      float ret;
+      int c;
+      c = ((SIMD_SIZE-width) << 8) | 0x1f;
+      asm volatile ("shfl.sync.idx.b32 %0, %1, %2, %3, %4;" : "=f"(ret) : "f"(var), "r"(src), "r"(c), "r"(0xffffffff));
+      return ret;
+    }
+    #ifdef _DOUBLE_DOUBLE
+      inline double simd_broadcast_d(double var, unsigned int src, int width) {
+        int c = ((SIMD_SIZE-width) << 8) | 0x1f;
+        int x,y,x2,y2;
+        double ans;
+        asm volatile ("mov.b64 {%0, %1}, %2;" : "=r"(y), "=r"(x) : "d"(var));
+        asm volatile ("shfl.sync.idx.b32 %0, %1, %2, %3, %4;" : "=r"(x2) : "r"(x), "r"(src), "r"(c), "r"(0xffffffff));
+        asm volatile ("shfl.sync.idx.b32 %0, %1, %2, %3, %4;" : "=r"(y2) : "r"(y), "r"(src), "r"(c), "r"(0xffffffff));
+        asm volatile ("mov.b64 %0, {%1, %2};" : "=d"(ans) : "r"(y2), "r"(x2));
+        return ans;
+      }
+    #endif
+  #endif
+#endif
+
+// -------------------------------------------------------------------------
+//                      OPENCL KERNEL MACROS - SUBGROUPS
+// -------------------------------------------------------------------------
+
+#ifdef USE_OPENCL_SUBGROUPS
+  #ifndef cl_intel_subgroups
+    #pragma OPENCL EXTENSION cl_khr_subgroups : enable
+  #endif
+  #define simdsync() sub_group_barrier(CLK_LOCAL_MEM_FENCE)
+  #define simd_size() get_max_sub_group_size()
+#else
+  #define simdsync()
+  #define simd_size() SIMD_SIZE
+#endif
+
+// -------------------------------------------------------------------------
+//                            END OPENCL DEFINITIONS
+// -------------------------------------------------------------------------
+
 #endif
 
 // -------------------------------------------------------------------------
 //                  ARCHITECTURE INDEPENDENT DEFINITIONS
 // -------------------------------------------------------------------------
 
-#ifndef PPPM_MAX_SPLINE
-#define PPPM_MAX_SPLINE 8
-#endif
-
 #ifdef _DOUBLE_DOUBLE
 #define numtyp double
 #define numtyp2 double2
 #define numtyp4 double4
 #define acctyp double
+#define acctyp2 double2
 #define acctyp4 double4
 #endif
 
@@ -663,6 +305,7 @@ inline double shfl_xor(double var, int laneMask, int width) {
 #define numtyp2 float2
 #define numtyp4 float4
 #define acctyp double
+#define acctyp2 double2
 #define acctyp4 double4
 #endif
 
@@ -671,6 +314,7 @@ inline double shfl_xor(double var, int laneMask, int width) {
 #define numtyp2 float2
 #define numtyp4 float4
 #define acctyp float
+#define acctyp2 float2
 #define acctyp4 float4
 #endif
 
@@ -686,11 +330,9 @@ inline double shfl_xor(double var, int laneMask, int width) {
 #define NEIGHMASK 0x3FFFFFFF
 ucl_inline int sbmask(int j) { return j >> SBBITS & 3; };
 
-#ifndef BLOCK_ELLIPSE
-#define BLOCK_ELLIPSE BLOCK_PAIR
-#endif
-
-// default to 32-bit smallint and other ints, 64-bit bigint: same as defined in src/lmptype.h
-#if !defined(LAMMPS_SMALLSMALL) && !defined(LAMMPS_BIGBIG) && !defined(LAMMPS_SMALLBIG)
+// default to 32-bit smallint and other ints, 64-bit bigint:
+// same as defined in src/lmptype.h
+#if !defined(LAMMPS_SMALLSMALL) && !defined(LAMMPS_BIGBIG) && \
+    !defined(LAMMPS_SMALLBIG)
 #define LAMMPS_SMALLBIG
 #endif
diff --git a/lib/gpu/lal_re_squared.cpp b/lib/gpu/lal_re_squared.cpp
index 81dc3b13a4..aabfb9d39f 100644
--- a/lib/gpu/lal_re_squared.cpp
+++ b/lib/gpu/lal_re_squared.cpp
@@ -116,7 +116,7 @@ int RESquaredT::init(const int ntypes, double **host_shape, double **host_well,
     host_write[i*4+2]=host_shape[i][2];
   }
   UCL_H_Vec<numtyp4> view4;
-  view4.view((numtyp4*)host_write.begin(),shape.numel(),*(this->ucl_device));
+  view4.view(host_write,shape.numel());
   ucl_copy(shape,view4,false);
 
   well.alloc(ntypes,*(this->ucl_device),UCL_READ_ONLY);
@@ -125,7 +125,7 @@ int RESquaredT::init(const int ntypes, double **host_shape, double **host_well,
     host_write[i*4+1]=host_well[i][1];
     host_write[i*4+2]=host_well[i][2];
   }
-  view4.view((numtyp4*)host_write.begin(),well.numel(),*(this->ucl_device));
+  view4.view(host_write,well.numel());
   ucl_copy(well,view4,false);
 
   _allocated=true;
@@ -172,18 +172,8 @@ double RESquaredT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void RESquaredT::loop(const bool _eflag, const bool _vflag) {
+int RESquaredT::loop(const int eflag, const int vflag) {
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
 
   int GX=0, NGX;
   int stride=this->nbor->nbor_pitch();
@@ -201,8 +191,8 @@ void RESquaredT::loop(const bool _eflag, const bool _vflag) {
       this->time_nbor1.stop();
 
       this->time_ellipsoid.start();
-      this->k_ellipsoid.set_size(GX,BX);
-      this->k_ellipsoid.run(&this->atom->x, &this->atom->quat,
+      this->k_elps_sel->set_size(GX,BX);
+      this->k_elps_sel->run(&this->atom->x, &this->atom->quat,
                             &this->shape, &this->well, &this->special_lj,
                             &this->sigma_epsilon, &this->_lj_types,
                             &this->nbor->dev_nbor, &stride,
@@ -218,8 +208,8 @@ void RESquaredT::loop(const bool _eflag, const bool _vflag) {
       this->time_nbor2.stop();
 
       this->time_ellipsoid2.start();
-      this->k_ellipsoid_sphere.set_size(GX,BX);
-      this->k_ellipsoid_sphere.run(&this->atom->x, &this->atom->quat,
+      this->k_elps_sphere_sel->set_size(GX,BX);
+      this->k_elps_sphere_sel->run(&this->atom->x, &this->atom->quat,
                                    &this->shape, &this->well, &this->special_lj,
                                    &this->sigma_epsilon, &this->_lj_types,
                                    &this->nbor->dev_nbor, &stride,
@@ -233,7 +223,7 @@ void RESquaredT::loop(const bool _eflag, const bool _vflag) {
         this->time_nbor3.zero();
         this->time_ellipsoid3.zero();
         this->time_lj.zero();
-        return;
+        return ainum;
       }
 
       // ------------ SPHERE_ELLIPSE ---------------
@@ -249,8 +239,8 @@ void RESquaredT::loop(const bool _eflag, const bool _vflag) {
       this->time_nbor3.stop();
 
       this->time_ellipsoid3.start();
-      this->k_sphere_ellipsoid.set_size(GX,BX);
-      this->k_sphere_ellipsoid.run(&this->atom->x, &this->atom->quat,
+      this->k_sphere_elps_sel->set_size(GX,BX);
+      this->k_sphere_elps_sel->run(&this->atom->x, &this->atom->quat,
                                    &this->shape, &this->well, &this->special_lj,
                                    &this->sigma_epsilon, &this->_lj_types,
                                    &this->nbor->dev_nbor, &stride,
@@ -277,8 +267,8 @@ void RESquaredT::loop(const bool _eflag, const bool _vflag) {
     this->time_lj.start();
     if (this->_last_ellipse<this->ans->inum()) {
       if (this->_shared_types) {
-        this->k_lj_fast.set_size(GX,BX);
-        this->k_lj_fast.run(&this->atom->x, &this->lj1, &this->lj3,
+        this->k_lj_sel->set_size(GX,BX);
+        this->k_lj_sel->run(&this->atom->x, &this->lj1, &this->lj3,
                             &this->special_lj, &stride,
                             &this->nbor->dev_packed, &this->ans->force,
                             &this->ans->engv, &this->dev_error,
@@ -303,8 +293,8 @@ void RESquaredT::loop(const bool _eflag, const bool _vflag) {
                                  ELLIPSE_ELLIPSE,_shared_types,_lj_types);
     this->time_nbor1.stop();
     this->time_ellipsoid.start();
-    this->k_ellipsoid.set_size(GX,BX);
-    this->k_ellipsoid.run(&this->atom->x, &this->atom->quat,
+    this->k_elps_sel->set_size(GX,BX);
+    this->k_elps_sel->run(&this->atom->x, &this->atom->quat,
                           &this->shape, &this->well, &this->special_lj,
                           &this->sigma_epsilon, &this->_lj_types,
                           &this->nbor->dev_nbor, &stride, &this->ans->force,
@@ -312,6 +302,7 @@ void RESquaredT::loop(const bool _eflag, const bool _vflag) {
                           &eflag, &vflag, &ainum, &this->_threads_per_atom);
     this->time_ellipsoid.stop();
   }
+  return ainum;
 }
 
 template class RESquared<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_re_squared.cu b/lib/gpu/lal_re_squared.cu
index 8852a46913..c69a338749 100644
--- a/lib/gpu/lal_re_squared.cu
+++ b/lib/gpu/lal_re_squared.cu
@@ -51,33 +51,30 @@ __kernel void k_resquared(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_ellipse();
+
   sp_lj[0]=splj[0];
   sp_lj[1]=splj[1];
   sp_lj[2]=splj[2];
   sp_lj[3]=splj[3];
 
-  __local numtyp b_alpha, cr60;
-  b_alpha=(numtyp)45.0/(numtyp)56.0;
-  cr60=ucl_cbrt((numtyp)60.0);
+  const numtyp b_alpha=(numtyp)45.0/(numtyp)56.0;
+  const numtyp cr60=ucl_cbrt((numtyp)60.0);
 
-  acctyp energy=(acctyp)0;
-  acctyp4 f;
-  f.x=(acctyp)0;
-  f.y=(acctyp)0;
-  f.z=(acctyp)0;
-  acctyp4 tor;
-  tor.x=(acctyp)0;
-  tor.y=(acctyp)0;
-  tor.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp4 f, tor;
+  f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
+  tor.x=(acctyp)0; tor.y=(acctyp)0; tor.z=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
-    nbor_info_e(dev_nbor,stride,t_per_atom,ii,offset,i,numj,
+    nbor_info_p(dev_nbor,stride,t_per_atom,ii,offset,i,numj,
                 n_stride,nbor_end,nbor);
 
     numtyp4 ix; fetch4(ix,i,pos_tex);
@@ -349,17 +346,17 @@ __kernel void k_resquared(const __global numtyp4 *restrict x_,
         numtyp force=dUr*Ur+dUa*Ua;
         if (i==0) {
           f.x+=force;
-          if (vflag>0)
+          if (EVFLAG && vflag)
             virial[0]+=-r[0]*force;
         } else if (i==1) {
           f.y+=force;
-          if (vflag>0) {
+          if (EVFLAG && vflag) {
             virial[1]+=-r[1]*force;
             virial[3]+=-r[0]*force;
           }
         } else {
           f.z+=force;
-          if (vflag>0) {
+          if (EVFLAG && vflag) {
             virial[2]+=-r[2]*force;
             virial[4]+=-r[0]*force;
             virial[5]+=-r[1]*force;
@@ -452,8 +449,7 @@ __kernel void k_resquared(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_t(f,tor,energy,virial,ii,astride,tid,t_per_atom,offset,eflag,
-                    vflag,ans,engv);
   } // if ii
+  store_answers_t(f,tor,energy,virial,ii,astride,tid,t_per_atom,offset,eflag,
+                  vflag,ans,engv,inum);
 }
-
diff --git a/lib/gpu/lal_re_squared.h b/lib/gpu/lal_re_squared.h
index 9e4f4af67a..1b0a837764 100644
--- a/lib/gpu/lal_re_squared.h
+++ b/lib/gpu/lal_re_squared.h
@@ -82,7 +82,7 @@ class RESquared : public BaseEllipsoid<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_re_squared_lj.cu b/lib/gpu/lal_re_squared_lj.cu
index 112a4db8d9..ca1b08facd 100644
--- a/lib/gpu/lal_re_squared_lj.cu
+++ b/lib/gpu/lal_re_squared_lj.cu
@@ -17,12 +17,18 @@
 #include "lal_ellipsoid_extra.h"
 #endif
 
-#if (ARCH < 300)
+#if (SHUFFLE_AVAIL == 0)
+#define local_allocate_store_ellipse_lj local_allocate_store_ellipse
+#else
+#define local_allocate_store_ellipse_lj()                                   \
+    __local acctyp red_acc[7][BLOCK_ELLIPSE / SIMD_SIZE];
+#endif
+
+#if (SHUFFLE_AVAIL == 0)
 
 #define store_answers_rt(f, tor, energy, virial, ii, astride, tid,           \
-                         t_per_atom, offset, eflag, vflag, ans, engv)        \
+                         t_per_atom, offset, eflag, vflag, ans, engv, inum)  \
   if (t_per_atom>1) {                                                        \
-    __local acctyp red_acc[7][BLOCK_PAIR];                                   \
     red_acc[0][tid]=f.x;                                                     \
     red_acc[1][tid]=f.y;                                                     \
     red_acc[2][tid]=f.z;                                                     \
@@ -30,6 +36,7 @@
     red_acc[4][tid]=tor.y;                                                   \
     red_acc[5][tid]=tor.z;                                                   \
     for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                          \
+      simdsync();                                                            \
       if (offset < s) {                                                      \
         for (int r=0; r<6; r++)                                              \
           red_acc[r][tid] += red_acc[r][tid+s];                              \
@@ -41,28 +48,39 @@
     tor.x=red_acc[3][tid];                                                   \
     tor.y=red_acc[4][tid];                                                   \
     tor.z=red_acc[5][tid];                                                   \
-    if (eflag>0 || vflag>0) {                                                \
-      for (int r=0; r<6; r++)                                                \
-        red_acc[r][tid]=virial[r];                                           \
-      red_acc[6][tid]=energy;                                                \
-      for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                        \
-        if (offset < s) {                                                    \
-          for (int r=0; r<7; r++)                                            \
-            red_acc[r][tid] += red_acc[r][tid+s];                            \
+    if (EVFLAG && (eflag || vflag)) {                                        \
+      if (vflag) {                                                           \
+        simdsync();                                                          \
+        for (int r=0; r<6; r++)                                              \
+          red_acc[r][tid]=virial[r];                                         \
+        for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                      \
+          simdsync();                                                        \
+          if (offset < s) {                                                  \
+            for (int r=0; r<6; r++)                                          \
+              red_acc[r][tid] += red_acc[r][tid+s];                          \
+          }                                                                  \
+        }                                                                    \
+        for (int r=0; r<6; r++)                                              \
+          virial[r]=red_acc[r][tid];                                         \
+      }                                                                      \
+      if (eflag) {                                                           \
+        simdsync();                                                          \
+        red_acc[0][tid]=energy;                                              \
+        for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                      \
+          simdsync();                                                        \
+          if (offset < s) red_acc[0][tid] += red_acc[0][tid+s];              \
         }                                                                    \
       }                                                                      \
-      for (int r=0; r<6; r++)                                                \
-        virial[r]=red_acc[r][tid];                                           \
-      energy=red_acc[6][tid];                                                \
+      energy=red_acc[0][tid];                                                \
     }                                                                        \
   }                                                                          \
-  if (offset==0) {                                                           \
+  if (offset==0 && ii<inum) {                                                \
     __global acctyp *ap1=engv+ii;                                            \
-    if (eflag>0) {                                                           \
+    if (EVFLAG && eflag) {                                                   \
       *ap1+=energy*(acctyp)0.5;                                              \
       ap1+=astride;                                                          \
     }                                                                        \
-    if (vflag>0) {                                                           \
+    if (EVFLAG && vflag) {                                                   \
       for (int i=0; i<6; i++) {                                              \
         *ap1+=virial[i]*(acctyp)0.5;                                         \
         ap1+=astride;                                                        \
@@ -82,32 +100,32 @@
 
 #else
 
-#define store_answers_rt(f, tor, energy, virial, ii, astride, tid,          \
-                         t_per_atom, offset, eflag, vflag, ans, engv)       \
-  if (t_per_atom>1) {                                                       \
-    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-        f.x += shfl_xor(f.x, s, t_per_atom);                                \
-        f.y += shfl_xor(f.y, s, t_per_atom);                                \
-        f.z += shfl_xor(f.z, s, t_per_atom);                                \
-        tor.x += shfl_xor(tor.x, s, t_per_atom);                            \
-        tor.y += shfl_xor(tor.y, s, t_per_atom);                            \
-        tor.z += shfl_xor(tor.z, s, t_per_atom);                            \
-        energy += shfl_xor(energy, s, t_per_atom);                          \
+#define store_answers_rt(f, tor, energy, virial, ii, astride, tid,           \
+                         t_per_atom, offset, eflag, vflag, ans, engv, inum)  \
+  if (t_per_atom>1) {                                                        \
+    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                          \
+        f.x += shfl_down(f.x, s, t_per_atom);                                \
+        f.y += shfl_down(f.y, s, t_per_atom);                                \
+        f.z += shfl_down(f.z, s, t_per_atom);                                \
+        tor.x += shfl_down(tor.x, s, t_per_atom);                            \
+        tor.y += shfl_down(tor.y, s, t_per_atom);                            \
+        tor.z += shfl_down(tor.z, s, t_per_atom);                            \
+        energy += shfl_down(energy, s, t_per_atom);                          \
     }                                                                       \
-    if (vflag>0) {                                                          \
+    if (EVFLAG && vflag) {                                                  \
       for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
           for (int r=0; r<6; r++)                                           \
-            virial[r] += shfl_xor(virial[r], s, t_per_atom);                \
+            virial[r] += shfl_down(virial[r], s, t_per_atom);                \
       }                                                                     \
     }                                                                       \
   }                                                                         \
-  if (offset==0) {                                                          \
+  if (offset==0 && ii<inum) {                                               \
     __global acctyp *ap1=engv+ii;                                           \
-    if (eflag>0) {                                                          \
+    if (EVFLAG && eflag) {                                                  \
       *ap1+=energy*(acctyp)0.5;                                             \
       ap1+=astride;                                                         \
     }                                                                       \
-    if (vflag>0) {                                                          \
+    if (EVFLAG && vflag) {                                                  \
       for (int i=0; i<6; i++) {                                             \
         *ap1+=virial[i]*(acctyp)0.5;                                        \
         ap1+=astride;                                                       \
@@ -147,35 +165,34 @@ __kernel void k_resquared_ellipsoid_sphere(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_ellipse();
+
   sp_lj[0]=splj[0];
   sp_lj[1]=splj[1];
   sp_lj[2]=splj[2];
   sp_lj[3]=splj[3];
 
-  __local numtyp b_alpha, cr60, solv_f_a, solv_f_r;
-  b_alpha=(numtyp)45.0/(numtyp)56.0;
-  cr60=ucl_cbrt((numtyp)60.0);
-  solv_f_a = (numtyp)3.0/((numtyp)16.0*ucl_atan((numtyp)1.0)*-(numtyp)36.0);
-  solv_f_r = (numtyp)3.0/((numtyp)16.0*ucl_atan((numtyp)1.0)*(numtyp)2025.0);
+  const numtyp b_alpha=(numtyp)45.0/(numtyp)56.0;
+  const numtyp cr60=ucl_cbrt((numtyp)60.0);
+  const numtyp solv_f_a =
+     (numtyp)3.0/((numtyp)16.0*ucl_atan((numtyp)1.0)*-(numtyp)36.0);
+  const numtyp solv_f_r =
+     (numtyp)3.0/((numtyp)16.0*ucl_atan((numtyp)1.0)*(numtyp)2025.0);
 
-  acctyp energy=(acctyp)0;
-  acctyp4 f;
-  f.x=(acctyp)0;
-  f.y=(acctyp)0;
-  f.z=(acctyp)0;
-  acctyp4 tor;
-  tor.x=(acctyp)0;
-  tor.y=(acctyp)0;
-  tor.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp4 f, tor;
+  f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
+  tor.x=(acctyp)0; tor.y=(acctyp)0; tor.z=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
-    nbor_info_e(dev_nbor,stride,t_per_atom,ii,offset,i,numj,
+    nbor_info_p(dev_nbor,stride,t_per_atom,ii,offset,i,numj,
                 n_stride,nbor_end,nbor);
 
     numtyp4 ix; fetch4(ix,i,pos_tex);
@@ -316,17 +333,17 @@ __kernel void k_resquared_ellipsoid_sphere(const __global numtyp4 *restrict x_,
         numtyp force=dUr*Ur+dUa*Ua;
         if (i==0) {
           f.x+=force;
-          if (vflag>0)
+          if (EVFLAG && vflag)
             virial[0]+=-r[0]*force;
         } else if (i==1) {
           f.y+=force;
-          if (vflag>0) {
+          if (EVFLAG && vflag) {
             virial[1]+=-r[1]*force;
             virial[3]+=-r[0]*force;
           }
         } else {
           f.z+=force;
-          if (vflag>0) {
+          if (EVFLAG && vflag) {
             virial[2]+=-r[2]*force;
             virial[4]+=-r[0]*force;
             virial[5]+=-r[1]*force;
@@ -378,9 +395,9 @@ __kernel void k_resquared_ellipsoid_sphere(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers_rt(f,tor,energy,virial,ii,astride,tid,t_per_atom,offset,eflag,
-                     vflag,ans,engv);
   } // if ii
+  store_answers_rt(f,tor,energy,virial,ii,astride,tid,t_per_atom,offset,
+                   eflag,vflag,ans,engv,inum);
 }
 
 __kernel void k_resquared_sphere_ellipsoid(const __global numtyp4 *restrict x_,
@@ -403,31 +420,33 @@ __kernel void k_resquared_sphere_ellipsoid(const __global numtyp4 *restrict x_,
   ii+=start;
 
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_ellipse_lj();
+
   sp_lj[0]=splj[0];
   sp_lj[1]=splj[1];
   sp_lj[2]=splj[2];
   sp_lj[3]=splj[3];
 
-  __local numtyp b_alpha, cr60, solv_f_a, solv_f_r;
-  b_alpha=(numtyp)45.0/(numtyp)56.0;
-  cr60=ucl_cbrt((numtyp)60.0);
-  solv_f_a = (numtyp)3.0/((numtyp)16.0*ucl_atan((numtyp)1.0)*-(numtyp)36.0);
-  solv_f_r = (numtyp)3.0/((numtyp)16.0*ucl_atan((numtyp)1.0)*(numtyp)2025.0);
+  const numtyp b_alpha=(numtyp)45.0/(numtyp)56.0;
+  const numtyp cr60=ucl_cbrt((numtyp)60.0);
+  const numtyp solv_f_a =
+    (numtyp)3.0/((numtyp)16.0*ucl_atan((numtyp)1.0)*-(numtyp)36.0);
+  const numtyp solv_f_r =
+    (numtyp)3.0/((numtyp)16.0*ucl_atan((numtyp)1.0)*(numtyp)2025.0);
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
-  f.x=(acctyp)0;
-  f.y=(acctyp)0;
-  f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int j, numj;
-    __local int n_stride;
-    nbor_info_e(dev_nbor,stride,t_per_atom,ii,offset,j,numj,
+    nbor_info_p(dev_nbor,stride,t_per_atom,ii,offset,j,numj,
                 n_stride,nbor_end,nbor);
 
     numtyp4 jx; fetch4(jx,j,pos_tex);
@@ -561,17 +580,17 @@ __kernel void k_resquared_sphere_ellipsoid(const __global numtyp4 *restrict x_,
         numtyp force=dUr*Ur+dUa*Ua;
         if (i==0) {
           f.x+=force;
-          if (vflag>0)
+          if (EVFLAG && vflag)
             virial[0]+=-r[0]*force;
         } else if (i==1) {
           f.y+=force;
-          if (vflag>0) {
+          if (EVFLAG && vflag) {
             virial[1]+=-r[1]*force;
             virial[3]+=-r[0]*force;
           }
         } else {
           f.z+=force;
-          if (vflag>0) {
+          if (EVFLAG && vflag) {
             virial[2]+=-r[2]*force;
             virial[4]+=-r[0]*force;
             virial[5]+=-r[1]*force;
@@ -579,9 +598,9 @@ __kernel void k_resquared_sphere_ellipsoid(const __global numtyp4 *restrict x_,
         }
       }
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
 __kernel void k_resquared_lj(const __global numtyp4 *restrict x_,
@@ -601,26 +620,27 @@ __kernel void k_resquared_lj(const __global numtyp4 *restrict x_,
   ii+=start;
 
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_ellipse();
+
   sp_lj[0]=gum[0];
   sp_lj[1]=gum[1];
   sp_lj[2]=gum[2];
   sp_lj[3]=gum[3];
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
-  f.x=(acctyp)0;
-  f.y=(acctyp)0;
-  f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
-    nbor_info_e(dev_ij,stride,t_per_atom,ii,offset,i,numj,
-                n_stride,nbor_end,nbor);
+    nbor_info_e_ss(dev_ij,stride,t_per_atom,ii,offset,i,numj,
+                   n_stride,nbor_end,nbor);
 
     numtyp4 ix; fetch4(ix,i,pos_tex);
     int itype=ix.w;
@@ -652,11 +672,11 @@ __kernel void k_resquared_lj(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=r6inv*(lj3[ii].x*r6inv-lj3[ii].y);
           energy+=factor_lj*(e-lj3[ii].z);
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -666,9 +686,9 @@ __kernel void k_resquared_lj(const __global numtyp4 *restrict x_,
         }
       }
     } // for nbor
-    acc_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                ans,engv);
   } // if ii
+  acc_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+              ans,engv);
 }
 
 __kernel void k_resquared_lj_fast(const __global numtyp4 *restrict x_,
@@ -690,31 +710,32 @@ __kernel void k_resquared_lj_fast(const __global numtyp4 *restrict x_,
   __local numtyp sp_lj[4];
   __local numtyp4 lj1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp4 lj3[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
+  int n_stride;
+  local_allocate_store_ellipse();
+
   if (tid<4)
     sp_lj[tid]=gum[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     lj1[tid]=lj1_in[tid];
-    if (eflag>0)
+    if (EVFLAG && eflag)
       lj3[tid]=lj3_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
-  f.x=(acctyp)0;
-  f.y=(acctyp)0;
-  f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
-    nbor_info_e(dev_ij,stride,t_per_atom,ii,offset,i,numj,
-                n_stride,nbor_end,nbor);
+    nbor_info_e_ss(dev_ij,stride,t_per_atom,ii,offset,i,numj,
+                   n_stride,nbor_end,nbor);
 
     numtyp4 ix; fetch4(ix,i,pos_tex);
     int iw=ix.w;
@@ -745,11 +766,11 @@ __kernel void k_resquared_lj_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=r6inv*(lj3[mtype].x*r6inv-lj3[mtype].y);
           energy+=factor_lj*(e-lj3[mtype].z);
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -760,8 +781,7 @@ __kernel void k_resquared_lj_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    acc_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                ans,engv);
   } // if ii
+  acc_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+              ans,engv);
 }
-
diff --git a/lib/gpu/lal_soft.cpp b/lib/gpu/lal_soft.cpp
index 8e944fa0a5..e77be5a011 100644
--- a/lib/gpu/lal_soft.cpp
+++ b/lib/gpu/lal_soft.cpp
@@ -121,20 +121,9 @@ double SoftT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void SoftT::loop(const bool _eflag, const bool _vflag) {
+int SoftT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -142,8 +131,8 @@ void SoftT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &coeff, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &coeff, &sp_lj,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag, &vflag,
                           &ainum, &nbor_pitch, &this->_threads_per_atom);
@@ -155,6 +144,7 @@ void SoftT::loop(const bool _eflag, const bool _vflag) {
                      &ainum, &nbor_pitch, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class Soft<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_soft.cu b/lib/gpu/lal_soft.cu
index 5df34e7b1d..74ac0e0c97 100644
--- a/lib/gpu/lal_soft.cu
+++ b/lib/gpu/lal_soft.cu
@@ -40,22 +40,25 @@ __kernel void k_soft(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
   sp_lj[3]=sp_lj_in[3];
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -91,11 +94,11 @@ __kernel void k_soft(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=coeff[mtype].x * ((numtyp)1.0+cos(arg));
           energy+=factor_lj*e;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -106,9 +109,9 @@ __kernel void k_soft(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
 __kernel void k_soft_fast(const __global numtyp4 *restrict x_,
@@ -125,25 +128,28 @@ __kernel void k_soft_fast(const __global numtyp4 *restrict x_,
 
   __local numtyp4 coeff[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   if (tid<4)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     coeff[tid]=coeff_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -179,11 +185,11 @@ __kernel void k_soft_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=coeff[mtype].x * ((numtyp)1.0+cos(arg));
           energy+=factor_lj*e;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -194,8 +200,8 @@ __kernel void k_soft_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
diff --git a/lib/gpu/lal_soft.h b/lib/gpu/lal_soft.h
index b33314ee03..fd86f62927 100644
--- a/lib/gpu/lal_soft.h
+++ b/lib/gpu/lal_soft.h
@@ -73,7 +73,7 @@ class Soft : public BaseAtomic<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_soft_ext.cpp b/lib/gpu/lal_soft_ext.cpp
index 7c0cbe7973..a32a5e5a00 100644
--- a/lib/gpu/lal_soft_ext.cpp
+++ b/lib/gpu/lal_soft_ext.cpp
@@ -55,7 +55,7 @@ int soft_gpu_init(const int ntypes, double **cutsq, double **host_prefactor,
   int init_ok=0;
   if (world_me==0)
     init_ok=SLMF.init(ntypes, cutsq, host_prefactor, host_cut,
-                      special_lj, inum, nall, 300,
+                      special_lj, inum, nall, max_nbors,
                       maxspecial, cell_size, gpu_split, screen);
 
   SLMF.device->world_barrier();
@@ -73,7 +73,7 @@ int soft_gpu_init(const int ntypes, double **cutsq, double **host_prefactor,
     }
     if (gpu_rank==i && world_me!=0)
       init_ok=SLMF.init(ntypes, cutsq, host_prefactor, host_cut,
-                        special_lj, inum, nall, 300, maxspecial,
+                        special_lj, inum, nall, max_nbors, maxspecial,
                         cell_size, gpu_split, screen);
 
     SLMF.device->gpu_barrier();
diff --git a/lib/gpu/lal_sw.cpp b/lib/gpu/lal_sw.cpp
index 5c7bd45c76..eb42c710cc 100644
--- a/lib/gpu/lal_sw.cpp
+++ b/lib/gpu/lal_sw.cpp
@@ -43,114 +43,83 @@ int SWT::bytes_per_atom(const int max_nbors) const {
 }
 
 template <class numtyp, class acctyp>
-int SWT::init(const int ntypes, const int nlocal, const int nall, const int max_nbors,
-           const double cell_size, const double gpu_split, FILE *_screen,
-           int* host_map, const int nelements, int*** host_elem2param, const int nparams,
-           const double* epsilon, const double* sigma,
-           const double* lambda, const double* gamma,
-           const double* costheta, const double* biga,
-           const double* bigb, const double* powerp,
-           const double* powerq, const double* cut, const double* cutsq)
-{
+int SWT::init(const int ntypes, const int nlocal, const int nall,
+              const int max_nbors, const double cell_size,
+              const double gpu_split, FILE *_screen, double **ncutsq,
+              double **ncut, double **sigma, double **powerp, double **powerq,
+              double **sigma_gamma, double **c1, double **c2, double **c3,
+              double **c4, double **c5, double **c6, double ***lambda_epsilon,
+              double ***costheta, const int *map, int ***e2param) {
+  _lj_types=ntypes;
+
+  int oldparam=-1;
+  int onetype=-1;
+  int onetype3=0;
+  int spq=1;
+  int mtypes=0;
+  #ifdef USE_OPENCL
+  for (int ii=1; ii<ntypes; ii++) {
+    int i=map[ii];
+    if (i<0) continue;
+    for (int jj=1; jj<ntypes; jj++) {
+      int j=map[jj];
+      if (j<0) continue;
+      if (powerp[ii][jj] != 4.0 || powerq[ii][jj] != 0.0)
+        spq=0;
+      for (int kk=1; kk<ntypes; kk++) {
+        int k=map[kk];
+        if (k<0) continue;
+        int param=e2param[i][j][k];
+        if (oldparam!=param) {
+          oldparam=param;
+          onetype=ntypes*ii+jj;
+          onetype3=ntypes*ntypes*ii+ntypes*jj+kk;
+          mtypes++;
+        }
+      }
+    }
+  }
+  if (mtypes>1) onetype=-1;
+  #endif
+
   int success;
   success=this->init_three(nlocal,nall,max_nbors,0,cell_size,gpu_split,
                            _screen,sw,"k_sw","k_sw_three_center",
-                           "k_sw_three_end","k_sw_short_nbor");
+                           "k_sw_three_end","k_sw_short_nbor",onetype,
+                           onetype3,spq);
   if (success!=0)
     return success;
 
-  // If atom type constants fit in shared memory use fast kernel
-  int lj_types=ntypes;
-  shared_types=false;
-  int max_shared_types=this->device->max_shared_types();
-  if (lj_types<=max_shared_types && this->_block_size>=max_shared_types) {
-    lj_types=max_shared_types;
-    shared_types=true;
-  }
-  _lj_types=lj_types;
+  UCL_H_Vec<numtyp> host_write(ntypes*ntypes*ntypes*4,*(this->ucl_device),
+                               UCL_WRITE_ONLY);
+  host_write.zero();
 
-  _nparams = nparams;
-  _nelements = nelements;
-
-  UCL_H_Vec<numtyp4> dview(nparams,*(this->ucl_device),
-                             UCL_WRITE_ONLY);
-
-  for (int i=0; i<nparams; i++) {
-    dview[i].x=(numtyp)0;
-    dview[i].y=(numtyp)0;
-    dview[i].z=(numtyp)0;
-    dview[i].w=(numtyp)0;
+  for (int i=1; i<ntypes; i++)
+    for (int j=1; j<ntypes; j++) {
+      double ccutsq = ncut[i][j]*ncut[i][j];
+      if (ccutsq > 0.0 && ncutsq[i][j]>=ccutsq)
+        ncutsq[i][j]=ccutsq*0.98;
   }
 
   // pack coefficients into arrays
-  sw1.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
-
-  for (int i=0; i<nparams; i++) {
-    dview[i].x=static_cast<numtyp>(epsilon[i]);
-    dview[i].y=static_cast<numtyp>(sigma[i]);
-    dview[i].z=static_cast<numtyp>(lambda[i]);
-    dview[i].w=static_cast<numtyp>(gamma[i]);
-  }
-
-  ucl_copy(sw1,dview,false);
-  sw1_tex.get_texture(*(this->pair_program),"sw1_tex");
-  sw1_tex.bind_float(sw1,4);
-
-  sw2.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
-
-  for (int i=0; i<nparams; i++) {
-    dview[i].x=static_cast<numtyp>(biga[i]);
-    dview[i].y=static_cast<numtyp>(bigb[i]);
-    dview[i].z=static_cast<numtyp>(powerp[i]);
-    dview[i].w=static_cast<numtyp>(powerq[i]);
-  }
-
-  ucl_copy(sw2,dview,false);
-  sw2_tex.get_texture(*(this->pair_program),"sw2_tex");
-  sw2_tex.bind_float(sw2,4);
-
-  sw3.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
-
-  for (int i=0; i<nparams; i++) {
-    double sw_cut = cut[i];
-    double sw_cutsq = cutsq[i];
-    if (sw_cutsq>=sw_cut*sw_cut)
-      sw_cutsq=sw_cut*sw_cut-1e-4;
-    dview[i].x=static_cast<numtyp>(sw_cut);
-    dview[i].y=static_cast<numtyp>(sw_cutsq);
-    dview[i].z=static_cast<numtyp>(costheta[i]);
-    dview[i].w=(numtyp)0;
-  }
-
-  ucl_copy(sw3,dview,false);
-  sw3_tex.get_texture(*(this->pair_program),"sw3_tex");
-  sw3_tex.bind_float(sw3,4);
-
-  UCL_H_Vec<int> dview_elem2param(nelements*nelements*nelements,
-                           *(this->ucl_device), UCL_WRITE_ONLY);
-
-  elem2param.alloc(nelements*nelements*nelements,*(this->ucl_device),
-                   UCL_READ_ONLY);
-
-  for (int i = 0; i < nelements; i++)
-    for (int j = 0; j < nelements; j++)
-      for (int k = 0; k < nelements; k++) {
-         int idx = i*nelements*nelements+j*nelements+k;
-         dview_elem2param[idx] = host_elem2param[i][j][k];
-      }
-
-  ucl_copy(elem2param,dview_elem2param,false);
-
-  UCL_H_Vec<int> dview_map(lj_types, *(this->ucl_device), UCL_WRITE_ONLY);
-  for (int i = 0; i < ntypes; i++)
-    dview_map[i] = host_map[i];
-
-  map.alloc(lj_types,*(this->ucl_device), UCL_READ_ONLY);
-  ucl_copy(map,dview_map,false);
+  cutsq.alloc(ntypes*ntypes,*(this->ucl_device),UCL_READ_ONLY);
+  this->atom->type_pack1(ntypes,ntypes,cutsq,host_write,ncutsq);
+  sw_pre.alloc(ntypes*ntypes,*(this->ucl_device),UCL_READ_ONLY);
+  this->atom->type_pack4(ntypes,ntypes,sw_pre,host_write,ncut,sigma,
+                         powerp,powerq);
+  c_14.alloc(ntypes*ntypes,*(this->ucl_device),UCL_READ_ONLY);
+  this->atom->type_pack4(ntypes,ntypes,c_14,host_write,c1,c2,c3,c4);
+  c_56.alloc(ntypes*ntypes,*(this->ucl_device),UCL_READ_ONLY);
+  this->atom->type_pack2(ntypes,ntypes,c_56,host_write,c5,c6);
+  cut_sigma_gamma.alloc(ntypes*ntypes,*(this->ucl_device),UCL_READ_ONLY);
+  this->atom->type_pack2(ntypes,ntypes,cut_sigma_gamma,host_write,ncut,
+                         sigma_gamma);
+  sw_pre3.alloc(ntypes*ntypes*ntypes,*(this->ucl_device),UCL_READ_ONLY);
+  this->atom->type_pack2(ntypes,sw_pre3,host_write,lambda_epsilon,costheta);
 
   _allocated=true;
-  this->_max_bytes=sw1.row_bytes()+sw2.row_bytes()+sw3.row_bytes()+
-    map.row_bytes()+elem2param.row_bytes();
+  this->_max_bytes=cutsq.row_bytes()+sw_pre.row_bytes()+c_14.row_bytes()+
+    c_56.row_bytes()+cut_sigma_gamma.row_bytes()+sw_pre3.row_bytes();
   return 0;
 }
 
@@ -160,11 +129,12 @@ void SWT::clear() {
     return;
   _allocated=false;
 
-  sw1.clear();
-  sw2.clear();
-  sw3.clear();
-  map.clear();
-  elem2param.clear();
+  cutsq.clear();
+  sw_pre.clear();
+  c_14.clear();
+  c_56.clear();
+  cut_sigma_gamma.clear();
+  sw_pre3.clear();
   this->clear_atomic();
 }
 
@@ -179,58 +149,33 @@ double SWT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void SWT::loop(const bool _eflag, const bool _vflag, const int evatom) {
-  // Compute the block size and grid size to keep all cores busy
-  int BX=this->block_pair();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
+int SWT::loop(const int eflag, const int vflag, const int evatom,
+              bool &success) {
+  const int nbor_pitch=this->nbor->nbor_pitch();
 
   // build the short neighbor list
   int ainum=this->_ainum;
-  int nbor_pitch=this->nbor->nbor_pitch();
-  int GX=static_cast<int>(ceil(static_cast<double>(ainum)/
-                               (BX/this->_threads_per_atom)));
+  this->time_pair.start();
+
+  int BX=this->block_pair();
+  int GX=static_cast<int>(ceil(static_cast<double>(ainum)/BX));
   this->k_short_nbor.set_size(GX,BX);
-  this->k_short_nbor.run(&this->atom->x, &sw3, &map, &elem2param, &_nelements,
-                 &this->nbor->dev_nbor, &this->_nbor_data->begin(),
-                 &this->dev_short_nbor, &ainum,
-                 &nbor_pitch, &this->_threads_per_atom);
+  this->k_short_nbor.run(&this->atom->x, &cutsq, &_lj_types,
+                         &this->nbor->dev_nbor, &this->nbor->dev_packed,
+                         &ainum, &nbor_pitch, &this->_threads_per_atom);
 
   // this->_nbor_data == nbor->dev_packed for gpu_nbor == 0 and tpa > 1
   // this->_nbor_data == nbor->dev_nbor for gpu_nbor == 1 or tpa == 1
   ainum=this->ans->inum();
-  nbor_pitch=this->nbor->nbor_pitch();
-  GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
-                               (BX/this->_threads_per_atom)));
-  this->time_pair.start();
-  
-  this->k_pair.set_size(GX,BX);
-  this->k_pair.run(&this->atom->x, &sw1, &sw2, &sw3,
-                   &map, &elem2param, &_nelements,
-                   &this->nbor->dev_nbor, &this->_nbor_data->begin(),
-                   &this->dev_short_nbor,
-                   &this->ans->force, &this->ans->engv,
-                   &eflag, &vflag, &ainum, &nbor_pitch,
-                   &this->_threads_per_atom);
-
   BX=this->block_size();
   GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                            (BX/(KTHREADS*JTHREADS))));
-  this->k_three_center.set_size(GX,BX);
-  this->k_three_center.run(&this->atom->x, &sw1, &sw2, &sw3,
-                           &map, &elem2param, &_nelements,
-                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
-                           &this->dev_short_nbor,
-                           &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum,
-                           &nbor_pitch, &this->_threads_per_atom, &evatom);
+  this->k_3center_sel->set_size(GX,BX);
+  this->k_3center_sel->run(&this->atom->x, &cut_sigma_gamma, &sw_pre3,
+                           &_lj_types, &this->nbor->dev_nbor,
+                           &this->ans->force, &this->ans->engv, &eflag,
+                           &vflag, &ainum, &nbor_pitch,
+                           &this->_threads_per_atom, &evatom);
 
   Answer<numtyp,acctyp> *end_ans;
   #ifdef THREE_CONCURRENT
@@ -240,25 +185,32 @@ void SWT::loop(const bool _eflag, const bool _vflag, const int evatom) {
   #endif
   if (evatom!=0) {
     this->k_three_end_vatom.set_size(GX,BX);
-    this->k_three_end_vatom.run(&this->atom->x, &sw1, &sw2, &sw3,
-                          &map, &elem2param, &_nelements,
-                          &this->nbor->dev_nbor, &this->_nbor_data->begin(),
-                          &this->nbor->dev_ilist, &this->dev_short_nbor,
-                          &end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum,
-                          &nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor);
-
+    this->k_three_end_vatom.run(&this->atom->x, &cut_sigma_gamma,
+                                &sw_pre3, &_lj_types, &this->nbor->dev_nbor,
+                                &this->nbor->three_ilist, &end_ans->force,
+                                &end_ans->engv, &eflag, &vflag, &ainum,
+                                &nbor_pitch,&this->_threads_per_atom,
+                                &this->_gpu_nbor);
   } else {
-    this->k_three_end.set_size(GX,BX);
-    this->k_three_end.run(&this->atom->x, &sw1, &sw2, &sw3,
-                          &map, &elem2param, &_nelements,
-                          &this->nbor->dev_nbor, &this->_nbor_data->begin(),
-                          &this->nbor->dev_ilist, &this->dev_short_nbor,
-                          &end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum,
-                          &nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor);
-
+    this->k_3end_sel->set_size(GX,BX);
+    this->k_3end_sel->run(&this->atom->x, &cut_sigma_gamma, &sw_pre3,
+                          &_lj_types, &this->nbor->dev_nbor,
+                          &this->nbor->three_ilist, &end_ans->force,
+                          &end_ans->engv, &eflag, &vflag, &ainum, &nbor_pitch,
+                          &this->_threads_per_atom, &this->_gpu_nbor);
   }
 
+  BX=this->block_pair();
+  int GXT=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
+                               (BX/this->_threads_per_atom)));
+  this->k_sel->set_size(GXT,BX);
+  this->k_sel->run(&this->atom->x, &sw_pre, &c_14, &c_56,
+                   &_lj_types, &this->nbor->dev_nbor,
+                   &this->ans->force, &this->ans->engv, &eflag, &vflag,
+                   &ainum, &nbor_pitch, &this->_threads_per_atom, &GX);
+
   this->time_pair.stop();
+  return GX;
 }
 
 template class SW<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_sw.cu b/lib/gpu/lal_sw.cu
index 2b38bd02dc..621ba87208 100644
--- a/lib/gpu/lal_sw.cu
+++ b/lib/gpu/lal_sw.cu
@@ -39,88 +39,161 @@ _texture( sw3_tex,int4);
 
 //#define THREE_CONCURRENT
 
-#if (ARCH < 300)
+#if (SHUFFLE_AVAIL == 0)
 
-#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom, offset, \
-                      eflag, vflag, ans, engv)                              \
+#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom,       \
+                        offset, eflag, vflag, ans, engv, ev_stride)         \
   if (t_per_atom>1) {                                                       \
-    __local acctyp red_acc[6][BLOCK_ELLIPSE];                               \
-    red_acc[0][tid]=f.x;                                                    \
-    red_acc[1][tid]=f.y;                                                    \
-    red_acc[2][tid]=f.z;                                                    \
-    red_acc[3][tid]=energy;                                                 \
-    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-      if (offset < s) {                                                     \
-        for (int r=0; r<4; r++)                                             \
-          red_acc[r][tid] += red_acc[r][tid+s];                             \
+    simd_reduce_add3(t_per_atom, red_acc, offset, tid, f.x, f.y, f.z);      \
+    if (EVFLAG && (vflag==2 || eflag==2)) {                                 \
+      if (eflag) {                                                          \
+        simdsync();                                                         \
+        simd_reduce_add1(t_per_atom, red_acc, offset, tid, energy);         \
       }                                                                     \
-    }                                                                       \
-    f.x=red_acc[0][tid];                                                    \
-    f.y=red_acc[1][tid];                                                    \
-    f.z=red_acc[2][tid];                                                    \
-    energy=red_acc[3][tid];                                                 \
-    if (vflag>0) {                                                          \
-      for (int r=0; r<6; r++)                                               \
-        red_acc[r][tid]=virial[r];                                          \
-      for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
-        if (offset < s) {                                                   \
-          for (int r=0; r<6; r++)                                           \
-            red_acc[r][tid] += red_acc[r][tid+s];                           \
-        }                                                                   \
+      if (vflag) {                                                          \
+        simdsync();                                                         \
+        simd_reduce_arr(6, t_per_atom, red_acc, offset, tid, virial);       \
       }                                                                     \
-      for (int r=0; r<6; r++)                                               \
-        virial[r]=red_acc[r][tid];                                          \
     }                                                                       \
   }                                                                         \
-  if (offset==0) {                                                          \
-    int ei=ii;                                                              \
-    if (eflag>0) {                                                          \
-      engv[ei]+=energy*(acctyp)0.5;                                         \
-      ei+=inum;                                                             \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (int i=0; i<6; i++) {                                             \
-        engv[ei]+=virial[i]*(acctyp)0.5;                                    \
-        ei+=inum;                                                           \
-      }                                                                     \
-    }                                                                       \
+  if (offset==0 && ii<inum) {                                               \
     acctyp4 old=ans[ii];                                                    \
     old.x+=f.x;                                                             \
     old.y+=f.y;                                                             \
     old.z+=f.z;                                                             \
     ans[ii]=old;                                                            \
+  }                                                                         \
+  if (EVFLAG && (eflag || vflag)) {                                         \
+    int ei=BLOCK_ID_X;                                                      \
+    if (eflag!=2 && vflag!=2) {                                             \
+      if (eflag) {                                                          \
+        simdsync();                                                         \
+        block_reduce_add1(simd_size(), red_acc, tid, energy);               \
+        if (vflag) __syncthreads();                                         \
+        if (tid==0) {                                                       \
+          engv[ei]+=energy*(acctyp)0.5;                                     \
+          ei+=ev_stride;                                                    \
+        }                                                                   \
+      }                                                                     \
+      if (vflag) {                                                          \
+        simdsync();                                                         \
+        block_reduce_arr(6, simd_size(), red_acc, tid, virial);             \
+        if (tid==0) {                                                       \
+          for (int r=0; r<6; r++) {                                         \
+            engv[ei]+=virial[r]*(acctyp)0.5;                                \
+            ei+=ev_stride;                                                  \
+          }                                                                 \
+        }                                                                   \
+      }                                                                     \
+    } else if (offset==0 && ii<inum) {                                      \
+      int ei=ii;                                                            \
+      if (EVFLAG && eflag) {                                                \
+        engv[ei]+=energy*(acctyp)0.5;                                       \
+        ei+=inum;                                                           \
+      }                                                                     \
+      if (EVFLAG && vflag) {                                                \
+        for (int i=0; i<6; i++) {                                           \
+          engv[ei]+=virial[i]*(acctyp)0.5;                                  \
+          ei+=inum;                                                         \
+        }                                                                   \
+      }                                                                     \
+    }                                                                       \
   }
 
 #else
 
-#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom, offset, \
-                      eflag, vflag, ans, engv)                              \
+#if (EVFLAG == 1)
+
+#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom,       \
+                        offset, eflag, vflag, ans, engv, ev_stride)         \
   if (t_per_atom>1) {                                                       \
-    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-        f.x += shfl_xor(f.x, s, t_per_atom);                                \
-        f.y += shfl_xor(f.y, s, t_per_atom);                                \
-        f.z += shfl_xor(f.z, s, t_per_atom);                                \
-        energy += shfl_xor(energy, s, t_per_atom);                          \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
-          for (int r=0; r<6; r++)                                           \
-            virial[r] += shfl_xor(virial[r], s, t_per_atom);                \
-      }                                                                     \
+    simd_reduce_add3(t_per_atom, f.x, f.y, f.z);                            \
+    if (vflag==2 || eflag==2) {                                             \
+      if (eflag)                                                            \
+        simd_reduce_add1(t_per_atom,energy);                                \
+      if (vflag)                                                            \
+        simd_reduce_arr(6, t_per_atom,virial);                              \
     }                                                                       \
   }                                                                         \
-  if (offset==0) {                                                          \
-    int ei=ii;                                                              \
-    if (eflag>0) {                                                          \
-      engv[ei]+=energy*(acctyp)0.5;                                         \
-      ei+=inum;                                                             \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (int i=0; i<6; i++) {                                             \
-        engv[ei]+=virial[i]*(acctyp)0.5;                                    \
+  if (offset==0 && ii<inum) {                                               \
+    acctyp4 old=ans[ii];                                                    \
+    old.x+=f.x;                                                             \
+    old.y+=f.y;                                                             \
+    old.z+=f.z;                                                             \
+    ans[ii]=old;                                                            \
+  }                                                                         \
+  if (eflag || vflag) {                                                     \
+    if (eflag!=2 && vflag!=2) {                                             \
+      const int vwidth = simd_size();                                       \
+      const int voffset = tid & (simd_size() - 1);                          \
+      const int bnum = tid/simd_size();                                     \
+      int active_subgs = BLOCK_SIZE_X/simd_size();                          \
+      for ( ; active_subgs > 1; active_subgs /= vwidth) {                   \
+        if (active_subgs < BLOCK_SIZE_X/simd_size()) __syncthreads();       \
+        if (bnum < active_subgs) {                                          \
+          if (eflag) {                                                      \
+            simd_reduce_add1(vwidth, energy);                               \
+            if (voffset==0) red_acc[6][bnum] = energy;                      \
+          }                                                                 \
+          if (vflag) {                                                      \
+            simd_reduce_arr(6, vwidth, virial);                             \
+            if (voffset==0)                                                 \
+              for (int r=0; r<6; r++) red_acc[r][bnum]=virial[r];           \
+          }                                                                 \
+        }                                                                   \
+                                                                            \
+        __syncthreads();                                                    \
+        if (tid < active_subgs) {                                           \
+            if (eflag) energy = red_acc[6][tid];                            \
+          if (vflag)                                                        \
+            for (int r = 0; r < 6; r++) virial[r] = red_acc[r][tid];        \
+        } else {                                                            \
+          if (eflag) energy = (acctyp)0;                                    \
+          if (vflag) for (int r = 0; r < 6; r++) virial[r] = (acctyp)0;     \
+        }                                                                   \
+      }                                                                     \
+                                                                            \
+      if (bnum == 0) {                                                      \
+        int ei=BLOCK_ID_X;                                                  \
+        if (eflag) {                                                        \
+          simd_reduce_add1(vwidth, energy);                                 \
+          if (tid==0) {                                                     \
+            engv[ei]+=energy*(acctyp)0.5;                                   \
+            ei+=ev_stride;                                                  \
+          }                                                                 \
+        }                                                                   \
+        if (vflag) {                                                        \
+          simd_reduce_arr(6, vwidth, virial);                               \
+          if (tid==0) {                                                     \
+            for (int r=0; r<6; r++) {                                       \
+              engv[ei]+=virial[r]*(acctyp)0.5;                              \
+              ei+=ev_stride;                                                \
+            }                                                               \
+          }                                                                 \
+        }                                                                   \
+      }                                                                     \
+    } else if (offset==0 && ii<inum) {                                      \
+      int ei=ii;                                                            \
+      if (eflag) {                                                          \
+        engv[ei]+=energy*(acctyp)0.5;                                       \
         ei+=inum;                                                           \
       }                                                                     \
+      if (vflag) {                                                          \
+        for (int i=0; i<6; i++) {                                           \
+          engv[ei]+=virial[i]*(acctyp)0.5;                                  \
+          ei+=inum;                                                         \
+        }                                                                   \
+      }                                                                     \
     }                                                                       \
+  }
+
+#else
+
+#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom,       \
+                        offset, eflag, vflag, ans, engv, ev_stride)         \
+  if (t_per_atom>1)                                                         \
+    simd_reduce_add3(t_per_atom, f.x, f.y, f.z);                            \
+  if (offset==0 && ii<inum) {                                               \
     acctyp4 old=ans[ii];                                                    \
     old.x+=f.x;                                                             \
     old.y+=f.y;                                                             \
@@ -129,45 +202,45 @@ _texture( sw3_tex,int4);
   }
 
 #endif
+#endif
 
 __kernel void k_sw_short_nbor(const __global numtyp4 *restrict x_,
-                           const __global numtyp4 *restrict sw3,
-                           const __global int *restrict map,
-                           const __global int *restrict elem2param,
-                           const int nelements,
-                           const __global int * dev_nbor,
-                           const __global int * dev_packed,
-                           __global int * dev_short_nbor,
-                           const int inum, const int nbor_pitch, const int t_per_atom) {
-  __local int n_stride;
-  int tid, ii, offset;
-  atom_info(t_per_atom,ii,tid,offset);
+                              const __global numtyp * restrict cutsq,
+                              const int ntypes, __global int * dev_nbor,
+                              const __global int * dev_packed,
+                              const int inum, const int nbor_pitch,
+                              const int t_per_atom) {
+  const int ii=GLOBAL_ID_X;
+
+  #ifdef ONETYPE
+  const numtyp sw_cutsq=cutsq[ONETYPE];
+  #endif
 
   if (ii<inum) {
-    int nbor, nbor_end;
-    int i, numj;
-    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
-              n_stride,nbor_end,nbor);
+    const int i=dev_packed[ii];
+    int nbor=ii+nbor_pitch;
+    const int numj=dev_packed[nbor];
+    nbor+=nbor_pitch;
+    const int nbor_end=nbor+fast_mul(numj,nbor_pitch);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
-    int itype=ix.w;
-    itype=map[itype];
+    #ifndef ONETYPE
+    const int itype=ix.w*ntypes;
+    #endif
+    int newj=0;
 
-    int ncount = 0;
-    int m = nbor;
-    dev_short_nbor[m] = 0;
-    int nbor_short = nbor+n_stride;
-
-    for ( ; nbor<nbor_end; nbor+=n_stride) {
-
-      int j=dev_packed[nbor];
-      int nj = j;
-      j &= NEIGHMASK;
+    __global int *out_list=dev_nbor+2*nbor_pitch+ii*t_per_atom;
+    const int out_stride=nbor_pitch*t_per_atom-t_per_atom;
 
+    for ( ; nbor<nbor_end; nbor+=nbor_pitch) {
+      int sj=dev_packed[nbor];
+      int j = sj & NEIGHMASK;
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
-      int jtype=jx.w;
-      jtype=map[jtype];
-      int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype];
+
+      #ifndef ONETYPE
+      const int mtype=jx.w+itype;
+      const numtyp sw_cutsq=cutsq[mtype];
+      #endif
 
       // Compute r12
       numtyp delx = ix.x-jx.x;
@@ -175,74 +248,69 @@ __kernel void k_sw_short_nbor(const __global numtyp4 *restrict x_,
       numtyp delz = ix.z-jx.z;
       numtyp rsq = delx*delx+dely*dely+delz*delz;
 
-      if (rsq<sw3[ijparam].y) { // sw_cutsq = sw3[ijparam].y
-        dev_short_nbor[nbor_short] = nj;
-        nbor_short += n_stride;
-        ncount++;
+      if (rsq<sw_cutsq) {
+        *out_list=sj;
+        out_list++;
+        newj++;
+        if ((newj & (t_per_atom-1))==0)
+          out_list+=out_stride;
       }
     } // for nbor
-
-    // store the number of neighbors for each thread
-    dev_short_nbor[m] = ncount;
-
+    dev_nbor[ii+nbor_pitch]=newj;
   } // if ii
 }
 
 __kernel void k_sw(const __global numtyp4 *restrict x_,
-                   const __global numtyp4 *restrict sw1,
-                   const __global numtyp4 *restrict sw2,
-                   const __global numtyp4 *restrict sw3,
-                   const __global int *restrict map,
-                   const __global int *restrict elem2param,
-                   const int nelements,
-                   const __global int * dev_nbor,
-                   const __global int * dev_packed,
-                   const __global int * dev_short_nbor,
+                   const __global numtyp4 * restrict sw_pre,
+                   const __global numtyp4 * restrict c_14,
+                   const __global numtyp2 * restrict c_56,
+                   const int ntypes, const __global int * dev_nbor,
                    __global acctyp4 *restrict ans,
                    __global acctyp *restrict engv,
                    const int eflag, const int vflag, const int inum,
-                   const int nbor_pitch, const int t_per_atom) {
-  __local int n_stride;
+                   const int nbor_pitch, const int t_per_atom,
+                   const int ev_stride) {
+  int n_stride;
   int tid, ii, offset;
   atom_info(t_per_atom,ii,tid,offset);
+  local_allocate_store_pair();
+
+  #ifdef ONETYPE
+  const numtyp4 pre_sw=sw_pre[ONETYPE];
+  const numtyp4 pre_sw_c14=c_14[ONETYPE];
+  numtyp2 pre_sw_c56;
+  if (EVFLAG && eflag) pre_sw_c56=c_56[ONETYPE];
+  #endif
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
-
-  __syncthreads();
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end, i, numj;
-    const __global int* nbor_mem = dev_packed;
-    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
-              n_stride,nbor_end,nbor);
+    nbor_info_p(dev_nbor,nbor_pitch,t_per_atom,ii,offset,i,numj,
+                n_stride,nbor_end,nbor);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
+    #ifndef ONETYPE
     int itype=ix.w;
-    itype=map[itype];
-
-    // recalculate numj and nbor_end for use of the short nbor list
-    if (dev_packed==dev_nbor) {
-      numj = dev_short_nbor[nbor];
-      nbor += n_stride;
-      nbor_end = nbor+fast_mul(numj,n_stride);
-      nbor_mem = dev_short_nbor;
-    }
+    itype*=ntypes;
+    #endif
 
     for ( ; nbor<nbor_end; nbor+=n_stride) {
 
-      int j=nbor_mem[nbor];
+      int j=dev_nbor[nbor];
       j &= NEIGHMASK;
 
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
-      int jtype=jx.w;
-      jtype=map[jtype];
-
-      int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype];
+      #ifndef ONETYPE
+      int mtype=jx.w;
+      mtype+=itype;
+      #endif
 
       // Compute r12
       numtyp delx = ix.x-jx.x;
@@ -250,62 +318,49 @@ __kernel void k_sw(const __global numtyp4 *restrict x_,
       numtyp delz = ix.z-jx.z;
       numtyp rsq = delx*delx+dely*dely+delz*delz;
 
-      if (rsq<sw3[ijparam].y) { // sw_cutsq = sw3[ijparam].y
-        numtyp4 sw1_ijparam; fetch4(sw1_ijparam,ijparam,sw1_tex);
-        numtyp sw_epsilon=sw1_ijparam.x;
-        numtyp sw_sigma=sw1_ijparam.y;
-        numtyp4 sw2_ijparam; fetch4(sw2_ijparam,ijparam,sw2_tex);
-        numtyp sw_biga=sw2_ijparam.x;
-        numtyp sw_bigb=sw2_ijparam.y;
-        numtyp sw_powerp=sw2_ijparam.z;
-        numtyp sw_powerq=sw2_ijparam.w;
-        numtyp4 sw3_ijparam; fetch4(sw3_ijparam,ijparam,sw3_tex);
-        numtyp sw_cut=sw3_ijparam.x;
-        numtyp pre_sw_c1=sw_biga*sw_epsilon*sw_powerp*sw_bigb*
-            pow(sw_sigma,sw_powerp);
-        numtyp pre_sw_c2=sw_biga*sw_epsilon*sw_powerq*
-            pow(sw_sigma,sw_powerq);
-        numtyp pre_sw_c3=sw_biga*sw_epsilon*sw_bigb*
-            pow(sw_sigma,sw_powerp+(numtyp)1.0);
-        numtyp pre_sw_c4=sw_biga*sw_epsilon*
-            pow(sw_sigma,sw_powerq+(numtyp)1.0);
-        numtyp pre_sw_c5=sw_biga*sw_epsilon*sw_bigb*
-            pow(sw_sigma,sw_powerp);
-        numtyp pre_sw_c6=sw_biga*sw_epsilon*
-            pow(sw_sigma,sw_powerq);
+      #ifndef ONETYPE
+      numtyp4 pre_sw=sw_pre[mtype];
+      numtyp4 pre_sw_c14=c_14[mtype];
+      #endif
+      numtyp r=ucl_sqrt(rsq);
+      #ifdef SPQ
+      numtyp rp=r*r;
+      rp=ucl_recip(rp*rp);
+      numtyp rq=(numtyp)1.0;
+      #else
+      numtyp rp=ucl_powr(r,-pre_sw.z);
+      numtyp rq=ucl_powr(r,-pre_sw.w);
+      #endif
+      numtyp rainv=ucl_recip(r-pre_sw.x);
+      numtyp expsrainv=ucl_exp(pre_sw.y*rainv);
+      rainv*=rainv*r;
+      numtyp force = (pre_sw_c14.x*rp-pre_sw_c14.y*rq +
+                     (pre_sw_c14.z*rp-pre_sw_c14.w*rq) * rainv)*
+                     expsrainv*ucl_recip(rsq);
 
-        numtyp r=ucl_sqrt(rsq);
-        numtyp rp=ucl_powr(r,-sw_powerp);
-        numtyp rq=ucl_powr(r,-sw_powerq);
-        numtyp rainv=ucl_recip(r-sw_cut);
-        numtyp expsrainv=ucl_exp(sw_sigma*rainv);
-        rainv*=rainv*r;
-        numtyp force = (pre_sw_c1*rp-pre_sw_c2*rq +
-                       (pre_sw_c3*rp-pre_sw_c4*rq) * rainv)*
-                       expsrainv*ucl_recip(rsq);
+      f.x+=delx*force;
+      f.y+=dely*force;
+      f.z+=delz*force;
 
-        f.x+=delx*force;
-        f.y+=dely*force;
-        f.z+=delz*force;
+      if (EVFLAG && eflag) {
+        #ifndef ONETYPE
+        numtyp2 pre_sw_c56=c_56[mtype];
+        #endif
+        energy+=(pre_sw_c56.x*rp - pre_sw_c56.y*rq) * expsrainv;
+      }
 
-        if (eflag>0)
-          energy+=(pre_sw_c5*rp - pre_sw_c6*rq) * expsrainv;
-
-        if (vflag>0) {
-          virial[0] += delx*delx*force;
-          virial[1] += dely*dely*force;
-          virial[2] += delz*delz*force;
-          virial[3] += delx*dely*force;
-          virial[4] += delx*delz*force;
-          virial[5] += dely*delz*force;
-        }
+      if (EVFLAG && vflag) {
+        virial[0] += delx*delx*force;
+        virial[1] += dely*dely*force;
+        virial[2] += delz*delz*force;
+        virial[3] += delx*dely*force;
+        virial[4] += delx*delz*force;
+        virial[5] += dely*delz*force;
       }
     } // for nbor
-
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
-
+  store_answers_p(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                  ans,engv,ev_stride);
 }
 
 #define threebody(delr1x,delr1y,delr1z,delr2x,delr2y,delr2z, eflag, energy)  \
@@ -334,7 +389,7 @@ __kernel void k_sw(const __global numtyp4 *restrict x_,
   numtyp facrad = sw_lambda_epsilon_ijk * facexp*delcssq;                    \
   numtyp frad1 = facrad*gsrainvsq1;                                          \
   numtyp frad2 = facrad*gsrainvsq2;                                          \
-  numtyp facang = sw_lambda_epsilon2_ijk * facexp*delcs;                     \
+  numtyp facang = (numtyp)2.0 * sw_lambda_epsilon_ijk * facexp*delcs;        \
   numtyp facang12 = rinv12*facang;                                           \
   numtyp csfacang = cs*facang;                                               \
   numtyp csfac1 = rinvsq1*csfacang;                                          \
@@ -349,9 +404,9 @@ __kernel void k_sw(const __global numtyp4 *restrict x_,
   fky = delr2y*(frad2+csfac2)-delr1y*facang12;                               \
   fkz = delr2z*(frad2+csfac2)-delr1z*facang12;                               \
                                                                              \
-  if (eflag>0)                                                               \
+  if (EVFLAG && eflag)                                                       \
     energy+=facrad;                                                          \
-  if (vflag>0) {                                                             \
+  if (EVFLAG && vflag) {                                                     \
     virial[0] += delr1x*fjx + delr2x*fkx;                                    \
     virial[1] += delr1y*fjy + delr2y*fky;                                    \
     virial[2] += delr1z*fjz + delr2z*fkz;                                    \
@@ -384,7 +439,7 @@ __kernel void k_sw(const __global numtyp4 *restrict x_,
                                                                              \
   numtyp facrad = sw_lambda_epsilon_ijk * facexp*delcssq;                    \
   numtyp frad1 = facrad*gsrainvsq1;                                          \
-  numtyp facang = sw_lambda_epsilon2_ijk * facexp*delcs;                     \
+  numtyp facang = (numtyp)2.0 * sw_lambda_epsilon_ijk * facexp*delcs;        \
   numtyp facang12 = rinv12*facang;                                           \
   numtyp csfacang = cs*facang;                                               \
   numtyp csfac1 = rinvsq1*csfacang;                                          \
@@ -394,67 +449,68 @@ __kernel void k_sw(const __global numtyp4 *restrict x_,
   fjz = delr1z*(frad1+csfac1)-delr2z*facang12;                               \
 }
 
+#ifdef ONETYPE
+#define sw_cut_ij sw_cut
+#define sw_cut_ik sw_cut
+#define sw_sigma_gamma_ij sw_sigma_gamma
+#define sw_sigma_gamma_ik sw_sigma_gamma
+#endif
+
 __kernel void k_sw_three_center(const __global numtyp4 *restrict x_,
-                                const __global numtyp4 *restrict sw1,
-                                const __global numtyp4 *restrict sw2,
-                                const __global numtyp4 *restrict sw3,
-                                const __global int *restrict map,
-                                const __global int *restrict elem2param,
-                                const int nelements,
+                                const __global numtyp2 *restrict cut_sig_gamma,
+                                const __global numtyp2 *restrict sw_pre3,
+                                const int ntypes,
                                 const __global int * dev_nbor,
-                                const __global int * dev_packed,
-                                const __global int * dev_short_nbor,
                                 __global acctyp4 *restrict ans,
                                 __global acctyp *restrict engv,
                                 const int eflag, const int vflag,
                                 const int inum,  const int nbor_pitch,
                                 const int t_per_atom, const int evatom) {
-  __local int tpa_sq, n_stride;
-  tpa_sq=fast_mul(t_per_atom,t_per_atom);
-  numtyp sw_sigma_gamma_ij, sw_cut_ij, sw_sigma_gamma_ik, sw_cut_ik;
-  numtyp sw_costheta_ijk, sw_lambda_epsilon_ijk, sw_lambda_epsilon2_ijk;
+  int n_stride;
+  const int tpa_sq=fast_mul(t_per_atom,t_per_atom);
+  local_allocate_store_three();
 
   int tid, ii, offset;
   atom_info(tpa_sq,ii,tid,offset);
 
-  acctyp energy=(acctyp)0;
+  #ifdef ONETYPE
+  const numtyp sw_cut=cut_sig_gamma[ONETYPE].x;
+  const numtyp sw_sigma_gamma=cut_sig_gamma[ONETYPE].y;
+  const numtyp sw_lambda_epsilon_ijk=sw_pre3[ONETYPE3].x;
+  const numtyp sw_costheta_ijk=sw_pre3[ONETYPE3].y;
+  #endif
+
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
-
-  __syncthreads();
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int i, numj, nbor_j, nbor_end;
-    const __global int* nbor_mem = dev_packed;
     int offset_j=offset/t_per_atom;
-    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
-              n_stride,nbor_end,nbor_j);
+    nbor_info_p(dev_nbor,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
+                n_stride,nbor_end,nbor_j);
     int offset_k=tid & (t_per_atom-1);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
+    #ifndef ONETYPE
     int itype=ix.w;
-    itype=map[itype];
-
-    // recalculate numj and nbor_end for use of the short nbor list
-    if (dev_packed==dev_nbor) {
-      numj = dev_short_nbor[nbor_j];
-      nbor_j += n_stride;
-      nbor_end = nbor_j+fast_mul(numj,n_stride);
-      nbor_mem = dev_short_nbor;
-    }
-    int nborj_start = nbor_j;
+    itype*=ntypes;
+    #endif
 
     for ( ; nbor_j<nbor_end; nbor_j+=n_stride) {
 
-      int j=nbor_mem[nbor_j];
+      int j=dev_nbor[nbor_j];
       j &= NEIGHMASK;
 
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
-      int jtype=jx.w;
-      jtype=map[jtype];
+      #ifndef ONETYPE
+      int mtypej=jx.w;
+      mtypej+=itype;
+      #endif
 
       // Compute r12
       numtyp delr1x = jx.x-ix.x;
@@ -462,139 +518,116 @@ __kernel void k_sw_three_center(const __global numtyp4 *restrict x_,
       numtyp delr1z = jx.z-ix.z;
       numtyp rsq1 = delr1x*delr1x+delr1y*delr1y+delr1z*delr1z;
 
-      int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype];
-      numtyp4 sw3_ijparam; fetch4(sw3_ijparam,ijparam,sw3_tex);
+      #ifndef ONETYPE
+      const numtyp sw_cut_ij=cut_sig_gamma[mtypej].x;
+      const numtyp sw_sigma_gamma_ij=cut_sig_gamma[mtypej].y;
+      #endif
 
-      if (rsq1 > sw3_ijparam.y) continue;
+      int nbor_k;
+      nbor_k = nbor_j-offset_j+offset_k;
+      if (nbor_k<=nbor_j) nbor_k += n_stride;
 
-      numtyp4 sw1_ijparam; fetch4(sw1_ijparam,ijparam,sw1_tex);
-      sw_sigma_gamma_ij=sw1_ijparam.y*sw1_ijparam.w; //sw_sigma*sw_gamma;
-      sw_cut_ij=sw3_ijparam.x;
-
-      int nbor_k,k_end;
-      if (dev_packed==dev_nbor) {
-        nbor_k=nborj_start-offset_j+offset_k;
-        int numk = dev_short_nbor[nbor_k-n_stride];
-        k_end = nbor_k+fast_mul(numk,n_stride);
-      } else {
-        nbor_k = nbor_j-offset_j+offset_k;
-        if (nbor_k<=nbor_j) nbor_k += n_stride;
-        k_end = nbor_end;
-      }
-
-      for ( ; nbor_k<k_end; nbor_k+=n_stride) {
-        int k=nbor_mem[nbor_k];
+      for ( ; nbor_k<nbor_end; nbor_k+=n_stride) {
+        int k=dev_nbor[nbor_k];
         k &= NEIGHMASK;
 
-        if (dev_packed==dev_nbor && k <= j) continue;
-
         numtyp4 kx; fetch4(kx,k,pos_tex);
-        int ktype=kx.w;
-        ktype=map[ktype];
-        int ikparam=elem2param[itype*nelements*nelements+ktype*nelements+ktype];
-        numtyp4 sw3_ikparam; fetch4(sw3_ikparam,ikparam,sw3_tex);
+        #ifndef ONETYPE
+        const int ktype=kx.w;
+        const int mtypek=itype+ktype;
+        #endif
 
         numtyp delr2x = kx.x-ix.x;
         numtyp delr2y = kx.y-ix.y;
         numtyp delr2z = kx.z-ix.z;
         numtyp rsq2 = delr2x*delr2x + delr2y*delr2y + delr2z*delr2z;
-        if (rsq2 < sw3_ikparam.y) {   // sw_cutsq=sw3[ikparam].y;
-          numtyp4 sw1_ikparam; fetch4(sw1_ikparam,ikparam,sw1_tex);
-          sw_sigma_gamma_ik=sw1_ikparam.y*sw1_ikparam.w; //sw_sigma*sw_gamma;
-          sw_cut_ik=sw3_ikparam.x;
+        #ifndef ONETYPE
+        const numtyp sw_cut_ik=cut_sig_gamma[mtypek].x;
+        const numtyp sw_sigma_gamma_ik=cut_sig_gamma[mtypek].y;
+        const int mtypejk=ntypes*mtypej+ktype;
+        const numtyp sw_lambda_epsilon_ijk=sw_pre3[mtypejk].x;
+        const numtyp sw_costheta_ijk=sw_pre3[mtypejk].y;
+        #endif
 
-          int ijkparam=elem2param[itype*nelements*nelements+jtype*nelements+ktype];
-          numtyp4 sw1_ijkparam; fetch4(sw1_ijkparam,ijkparam,sw1_tex);
-          sw_lambda_epsilon_ijk=sw1_ijkparam.x*sw1_ijkparam.z; //sw_lambda*sw_epsilon;
-          sw_lambda_epsilon2_ijk=(numtyp)2.0*sw_lambda_epsilon_ijk;
-          numtyp4 sw3_ijkparam; fetch4(sw3_ijkparam,ijkparam,sw3_tex);
-          sw_costheta_ijk=sw3_ijkparam.z;
+        numtyp fjx, fjy, fjz, fkx, fky, fkz;
+        threebody(delr1x,delr1y,delr1z,delr2x,delr2y,delr2z,eflag,energy);
 
-          numtyp fjx, fjy, fjz, fkx, fky, fkz;
-          threebody(delr1x,delr1y,delr1z,delr2x,delr2y,delr2z,eflag,energy);
-
-          f.x -= fjx + fkx;
-          f.y -= fjy + fky;
-          f.z -= fjz + fkz;
-        }
+        f.x -= fjx + fkx;
+        f.y -= fjy + fky;
+        f.z -= fjz + fkz;
       }
     } // for nbor
 
-    numtyp pre;
-    if (evatom==1)
-      pre=THIRD;
-    else
-      pre=(numtyp)2.0;
-    energy*=pre;
-    for (int i=0; i<6; i++)
-      virial[i]*=pre;
-
-    store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset,
-                    eflag,vflag,ans,engv);
-
+    if (EVFLAG) {
+      numtyp pre;
+      if (evatom==1)
+        pre=THIRD;
+      else
+        pre=(numtyp)2.0;
+      energy*=pre;
+      if (vflag)
+      for (int i=0; i<6; i++)
+        virial[i]*=pre;
+    }
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset,
+                eflag,vflag,ans,engv);
 }
 
 __kernel void k_sw_three_end(const __global numtyp4 *restrict x_,
-                             const __global numtyp4 *restrict sw1,
-                             const __global numtyp4 *restrict sw2,
-                             const __global numtyp4 *restrict sw3,
-                             const __global int *restrict map,
-                             const __global int *restrict elem2param,
-                             const int nelements,
-                             const __global int * dev_nbor,
-                             const __global int * dev_packed,
+                             const __global numtyp2 *restrict cut_sig_gamma,
+                             const __global numtyp2 *restrict sw_pre3,
+                             const int ntypes, const __global int * dev_nbor,
                              const __global int * dev_ilist,
-                             const __global int * dev_short_nbor,
                              __global acctyp4 *restrict ans,
                              __global acctyp *restrict engv,
                              const int eflag, const int vflag,
                              const int inum,  const int nbor_pitch,
                              const int t_per_atom, const int gpu_nbor) {
-  __local int tpa_sq, n_stride;
-  tpa_sq=fast_mul(t_per_atom,t_per_atom);
-  numtyp sw_sigma_gamma_ij, sw_cut_ij, sw_sigma_gamma_ik, sw_cut_ik;
-  numtyp sw_costheta_ijk, sw_lambda_epsilon_ijk, sw_lambda_epsilon2_ijk;
-
+  int n_stride;
+  const int tpa_sq=fast_mul(t_per_atom,t_per_atom);
   int tid, ii, offset;
   atom_info(tpa_sq,ii,tid,offset);
 
-  acctyp energy=(acctyp)0;
+  local_allocate_store_three();
+
+  #ifdef ONETYPE
+  const numtyp sw_cut=cut_sig_gamma[ONETYPE].x;
+  const numtyp sw_sigma_gamma=cut_sig_gamma[ONETYPE].y;
+  const numtyp sw_lambda_epsilon_ijk=sw_pre3[ONETYPE3].x;
+  const numtyp sw_costheta_ijk=sw_pre3[ONETYPE3].y;
+  #endif
+
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
-
-  __syncthreads();
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int i, numj, nbor_j, nbor_end, k_end;
-    const __global int* nbor_mem = dev_packed;
     int offset_j=offset/t_per_atom;
-    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
-              n_stride,nbor_end,nbor_j);
+    nbor_info_p(dev_nbor,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
+                n_stride,nbor_end,nbor_j);
     int offset_k=tid & (t_per_atom-1);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
+    #ifndef ONETYPE
     int itype=ix.w;
-    itype=map[itype];
-
-    // recalculate numj and nbor_end for use of the short nbor list
-    if (dev_packed==dev_nbor) {
-      numj = dev_short_nbor[nbor_j];
-      nbor_j += n_stride;
-      nbor_end = nbor_j+fast_mul(numj,n_stride);
-      nbor_mem = dev_short_nbor;
-    }
+    itype*=ntypes;
+    #endif
 
     for ( ; nbor_j<nbor_end; nbor_j+=n_stride) {
-      int j=nbor_mem[nbor_j];
+      int j=dev_nbor[nbor_j];
       j &= NEIGHMASK;
 
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
-      int jtype=jx.w;
-      jtype=map[jtype];
+      #ifndef ONETYPE
+      const int jtype=jx.w;
+      const int mtypej=itype+jtype;
+      #endif
 
       // Compute r12
       numtyp delr1x = ix.x-jx.x;
@@ -602,148 +635,116 @@ __kernel void k_sw_three_end(const __global numtyp4 *restrict x_,
       numtyp delr1z = ix.z-jx.z;
       numtyp rsq1 = delr1x*delr1x+delr1y*delr1y+delr1z*delr1z;
 
-      int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype];
-      numtyp4 sw3_ijparam; fetch4(sw3_ijparam,ijparam,sw3_tex);
+      #ifndef ONETYPE
+      const numtyp sw_cut_ij=cut_sig_gamma[mtypej].x;
+      const numtyp sw_sigma_gamma_ij=cut_sig_gamma[mtypej].y;
+      #endif
 
-      if (rsq1 > sw3_ijparam.y) continue;
-
-      numtyp4 sw1_ijparam; fetch4(sw1_ijparam,ijparam,sw1_tex);
-      sw_sigma_gamma_ij=sw1_ijparam.y*sw1_ijparam.w; //sw_sigma*sw_gamma;
-      sw_cut_ij=sw3_ijparam.x;
-
-      int nbor_k,numk;
-      if (dev_nbor==dev_packed) {
-        if (gpu_nbor) nbor_k=j+nbor_pitch;
-        else nbor_k=dev_ilist[j]+nbor_pitch;
-        numk=dev_nbor[nbor_k];
-        nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
-        k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk & (t_per_atom-1));
-        nbor_k+=offset_k;
-      } else {
-        nbor_k=dev_ilist[j]+nbor_pitch;
-        numk=dev_nbor[nbor_k];
-        nbor_k+=nbor_pitch;
-        nbor_k=dev_nbor[nbor_k];
-        k_end=nbor_k+numk;
-        nbor_k+=offset_k;
-      }
-
-      // recalculate numk and k_end for the use of short neighbor list
-      if (dev_packed==dev_nbor) {
-        numk = dev_short_nbor[nbor_k];
-        nbor_k += n_stride;
-        k_end = nbor_k+fast_mul(numk,n_stride);
-      }
+      int nbor_k;
+      if (gpu_nbor) nbor_k=j+nbor_pitch;
+      else nbor_k=dev_ilist[j]+nbor_pitch;
+      const int numk=dev_nbor[nbor_k];
+      nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
+      k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk&(t_per_atom-1));
+      nbor_k+=offset_k;
 
       for ( ; nbor_k<k_end; nbor_k+=n_stride) {
-        int k=nbor_mem[nbor_k];
+        int k=dev_nbor[nbor_k];
         k &= NEIGHMASK;
 
         if (k == i) continue;
 
         numtyp4 kx; fetch4(kx,k,pos_tex);
-        int ktype=kx.w;
-        ktype=map[ktype];
-        int ikparam=elem2param[jtype*nelements*nelements+ktype*nelements+ktype]; //jk
+        #ifndef ONETYPE
+        const int ktype=kx.w;
+        const int mtypek=jtype*ntypes+ktype;
+        #endif
 
         numtyp delr2x = kx.x - jx.x;
         numtyp delr2y = kx.y - jx.y;
         numtyp delr2z = kx.z - jx.z;
         numtyp rsq2 = delr2x*delr2x + delr2y*delr2y + delr2z*delr2z;
-        numtyp4 sw3_ikparam; fetch4(sw3_ikparam,ikparam,sw3_tex);
 
-        if (rsq2 < sw3_ikparam.y) {
-          numtyp4 sw1_ikparam; fetch4(sw1_ikparam,ikparam,sw1_tex);
-          sw_sigma_gamma_ik=sw1_ikparam.y*sw1_ikparam.w; //sw_sigma*sw_gamma;
-          sw_cut_ik=sw3_ikparam.x;
+        #ifndef ONETYPE
+        const numtyp sw_cut_ik=cut_sig_gamma[mtypek].x;
+        const numtyp sw_sigma_gamma_ik=cut_sig_gamma[mtypek].y;
+        const int mtypejik=jtype*ntypes*ntypes+itype+ktype;
+        const numtyp sw_lambda_epsilon_ijk=sw_pre3[mtypejik].x;
+        const numtyp sw_costheta_ijk=sw_pre3[mtypejik].y;
+        #endif
 
-          int ijkparam=elem2param[jtype*nelements*nelements+itype*nelements+ktype]; //jik
-          numtyp4 sw1_ijkparam; fetch4(sw1_ijkparam,ijkparam,sw1_tex);
-          sw_lambda_epsilon_ijk=sw1_ijkparam.x*sw1_ijkparam.z; //sw_lambda*sw_epsilon;
-          sw_lambda_epsilon2_ijk=(numtyp)2.0*sw_lambda_epsilon_ijk;
-          numtyp4 sw3_ijkparam; fetch4(sw3_ijkparam,ijkparam,sw3_tex);
-          sw_costheta_ijk=sw3_ijkparam.z;
+        numtyp fjx, fjy, fjz;
+        threebody_half(delr1x,delr1y,delr1z,delr2x,delr2y,delr2z);
 
-          numtyp fjx, fjy, fjz;
-          threebody_half(delr1x,delr1y,delr1z,delr2x,delr2y,delr2z);
-
-          f.x += fjx;
-          f.y += fjy;
-          f.z += fjz;
-        }
+        f.x += fjx;
+        f.y += fjy;
+        f.z += fjz;
       }
-
     } // for nbor
-    #ifdef THREE_CONCURRENT
-    store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset,
-                  eflag,vflag,ans,engv);
-    #else
-    store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset,
-                    eflag,vflag,ans,engv);
-    #endif
   } // if ii
+  #ifdef THREE_CONCURRENT
+  store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset,
+                eflag,vflag,ans,engv);
+  #else
+  store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset,
+                  eflag,vflag,ans,engv,NUM_BLOCKS_X);
+  #endif
 }
 
 __kernel void k_sw_three_end_vatom(const __global numtyp4 *restrict x_,
-                             const __global numtyp4 *restrict sw1,
-                             const __global numtyp4 *restrict sw2,
-                             const __global numtyp4 *restrict sw3,
-                             const __global int *restrict map,
-                             const __global int *restrict elem2param,
-                             const int nelements,
-                             const __global int * dev_nbor,
-                             const __global int * dev_packed,
+                             const __global numtyp2 *restrict cut_sig_gamma,
+                             const __global numtyp2 *restrict sw_pre3,
+                             const int ntypes, const __global int * dev_nbor,
                              const __global int * dev_ilist,
-                             const __global int * dev_short_nbor,
                              __global acctyp4 *restrict ans,
                              __global acctyp *restrict engv,
                              const int eflag, const int vflag,
                              const int inum,  const int nbor_pitch,
                              const int t_per_atom, const int gpu_nbor) {
-  __local int tpa_sq, n_stride;
-  tpa_sq=fast_mul(t_per_atom,t_per_atom);
-  numtyp sw_sigma_gamma_ij, sw_cut_ij, sw_sigma_gamma_ik, sw_cut_ik;
-  numtyp sw_costheta_ijk, sw_lambda_epsilon_ijk, sw_lambda_epsilon2_ijk;
-
+  int n_stride;
+  const int tpa_sq=fast_mul(t_per_atom,t_per_atom);
   int tid, ii, offset;
   atom_info(tpa_sq,ii,tid,offset);
 
-  acctyp energy=(acctyp)0;
+  local_allocate_store_three();
+
+  #ifdef ONETYPE
+  const numtyp sw_cut=cut_sig_gamma[ONETYPE].x;
+  const numtyp sw_sigma_gamma=cut_sig_gamma[ONETYPE].y;
+  const numtyp sw_lambda_epsilon_ijk=sw_pre3[ONETYPE3].x;
+  const numtyp sw_costheta_ijk=sw_pre3[ONETYPE3].y;
+  #endif
+
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
-
-  __syncthreads();
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int i, numj, nbor_j, nbor_end, k_end;
-    const __global int* nbor_mem = dev_packed;
     int offset_j=offset/t_per_atom;
-    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
-              n_stride,nbor_end,nbor_j);
+    nbor_info_p(dev_nbor,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
+                n_stride,nbor_end,nbor_j);
     int offset_k=tid & (t_per_atom-1);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
+    #ifndef ONETYPE
     int itype=ix.w;
-    itype=map[itype];
-
-    // recalculate numj and nbor_end for use of the short nbor list
-    if (dev_packed==dev_nbor) {
-      numj = dev_short_nbor[nbor_j];
-      nbor_j += n_stride;
-      nbor_end = nbor_j+fast_mul(numj,n_stride);
-      nbor_mem = dev_short_nbor;
-    }
+    itype*=ntypes;
+    #endif
 
     for ( ; nbor_j<nbor_end; nbor_j+=n_stride) {
-      int j=nbor_mem[nbor_j];
+      int j=dev_nbor[nbor_j];
       j &= NEIGHMASK;
 
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
-      int jtype=jx.w;
-      jtype=map[jtype];
+      #ifndef ONETYPE
+      const int jtype=jx.w;
+      const int mtypej=itype+jtype;
+      #endif
 
       // Compute r12
       numtyp delr1x = ix.x-jx.x;
@@ -751,88 +752,61 @@ __kernel void k_sw_three_end_vatom(const __global numtyp4 *restrict x_,
       numtyp delr1z = ix.z-jx.z;
       numtyp rsq1 = delr1x*delr1x+delr1y*delr1y+delr1z*delr1z;
 
-      int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype];
-      numtyp4 sw3_ijparam; fetch4(sw3_ijparam,ijparam,sw3_tex);
+      #ifndef ONETYPE
+      const numtyp sw_cut_ij=cut_sig_gamma[mtypej].x;
+      const numtyp sw_sigma_gamma_ij=cut_sig_gamma[mtypej].y;
+      #endif
 
-      if (rsq1 > sw3_ijparam.y) continue;
-
-      numtyp4 sw1_ijparam; fetch4(sw1_ijparam,ijparam,sw1_tex);
-      sw_sigma_gamma_ij=sw1_ijparam.y*sw1_ijparam.w; //sw_sigma*sw_gamma;
-      sw_cut_ij=sw3_ijparam.x;
-
-      int nbor_k,numk;
-      if (dev_nbor==dev_packed) {
-        if (gpu_nbor) nbor_k=j+nbor_pitch;
-        else nbor_k=dev_ilist[j]+nbor_pitch;
-        numk=dev_nbor[nbor_k];
-        nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
-        k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk & (t_per_atom-1));
-        nbor_k+=offset_k;
-      } else {
-        nbor_k=dev_ilist[j]+nbor_pitch;
-        numk=dev_nbor[nbor_k];
-        nbor_k+=nbor_pitch;
-        nbor_k=dev_nbor[nbor_k];
-        k_end=nbor_k+numk;
-        nbor_k+=offset_k;
-      }
-
-      // recalculate numk and k_end for the use of short neighbor list
-      if (dev_packed==dev_nbor) {
-        numk = dev_short_nbor[nbor_k];
-        nbor_k += n_stride;
-        k_end = nbor_k+fast_mul(numk,n_stride);
-      }
+      int nbor_k;
+      if (gpu_nbor) nbor_k=j+nbor_pitch;
+      else nbor_k=dev_ilist[j]+nbor_pitch;
+      const int numk=dev_nbor[nbor_k];
+      nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
+      k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk&(t_per_atom-1));
+      nbor_k+=offset_k;
 
       for ( ; nbor_k<k_end; nbor_k+=n_stride) {
-        int k=nbor_mem[nbor_k];
+        int k=dev_nbor[nbor_k];
         k &= NEIGHMASK;
 
         if (k == i) continue;
 
         numtyp4 kx; fetch4(kx,k,pos_tex);
-        int ktype=kx.w;
-        ktype=map[ktype];
-        int ikparam=elem2param[jtype*nelements*nelements+ktype*nelements+ktype]; // jk
-        numtyp4 sw3_ikparam; fetch4(sw3_ikparam,ikparam,sw3_tex);
+        #ifndef ONETYPE
+        const int ktype=kx.w;
+        const int mtypek=jtype*ntypes+ktype;
+        #endif
 
         numtyp delr2x = kx.x - jx.x;
         numtyp delr2y = kx.y - jx.y;
         numtyp delr2z = kx.z - jx.z;
         numtyp rsq2 = delr2x*delr2x + delr2y*delr2y + delr2z*delr2z;
 
-        if (rsq2 < sw3_ikparam.y) {
-          numtyp4 sw1_ikparam; fetch4(sw1_ikparam,ikparam,sw1_tex);
-          sw_sigma_gamma_ik=sw1_ikparam.y*sw1_ikparam.w; //sw_sigma*sw_gamma;
-          sw_cut_ik=sw3_ikparam.x;
+        #ifndef ONETYPE
+        const numtyp sw_cut_ik=cut_sig_gamma[mtypek].x;
+        const numtyp sw_sigma_gamma_ik=cut_sig_gamma[mtypek].y;
+        const int mtypejik=jtype*ntypes*ntypes+itype+ktype;
+        const numtyp sw_lambda_epsilon_ijk=sw_pre3[mtypejik].x;
+        const numtyp sw_costheta_ijk=sw_pre3[mtypejik].y;
+        #endif
 
-          int ijkparam=elem2param[jtype*nelements*nelements+itype*nelements+ktype]; // jik
-          numtyp4 sw1_ijkparam; fetch4(sw1_ijkparam,ijkparam,sw1_tex);
-          sw_lambda_epsilon_ijk=sw1_ijkparam.x*sw1_ijkparam.z; //sw_lambda*sw_epsilon;
-          sw_lambda_epsilon2_ijk=(numtyp)2.0*sw_lambda_epsilon_ijk;
-          numtyp4 sw3_ijkparam; fetch4(sw3_ijkparam,ijkparam,sw3_tex);
-          sw_costheta_ijk=sw3_ijkparam.z;
+        numtyp fjx, fjy, fjz, fkx, fky, fkz;
+        threebody(delr1x,delr1y,delr1z,delr2x,delr2y,delr2z,eflag,energy);
 
-          numtyp fjx, fjy, fjz, fkx, fky, fkz;
-          threebody(delr1x,delr1y,delr1z,delr2x,delr2y,delr2z,eflag,energy);
-
-          f.x += fjx;
-          f.y += fjy;
-          f.z += fjz;
-        }
+        f.x += fjx;
+        f.y += fjy;
+        f.z += fjz;
       }
-
     } // for nbor
     energy*=THIRD;
     for (int i=0; i<6; i++)
       virial[i]*=THIRD;
-    #ifdef THREE_CONCURRENT
-    store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset,
-                  eflag,vflag,ans,engv);
-    #else
-    store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset,
-                    eflag,vflag,ans,engv);
-    #endif
   } // if ii
+  #ifdef THREE_CONCURRENT
+  store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset,
+                eflag,vflag,ans,engv);
+  #else
+  store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset,
+                  eflag,vflag,ans,engv,NUM_BLOCKS_X);
+  #endif
 }
-
diff --git a/lib/gpu/lal_sw.h b/lib/gpu/lal_sw.h
index 1a2e025ae0..f8b4b465a5 100644
--- a/lib/gpu/lal_sw.h
+++ b/lib/gpu/lal_sw.h
@@ -37,14 +37,13 @@ class SW : public BaseThree<numtyp, acctyp> {
     * - -3 if there is an out of memory error
     * - -4 if the GPU library was not compiled for GPU
     * - -5 Double precision is not supported on card **/
-  int init(const int ntypes, const int nlocal, const int nall, const int max_nbors,
-           const double cell_size, const double gpu_split, FILE *screen,
-           int* host_map, const int nelements, int*** host_elem2param, const int nparams,
-           const double* epsilon, const double* sigma,
-           const double* lambda, const double* gamma,
-           const double* costheta, const double* biga,
-           const double* bigb, const double* powerp,
-           const double* powerq, const double* cut, const double* cutsq);
+  int init(const int ntypes, const int nlocal, const int nall,
+           const int max_nbors, const double cell_size,
+           const double gpu_split, FILE *screen, double **ncutsq,
+           double **ncut, double **sigma, double **powerp, double **powerq,
+           double **sigma_gamma, double **c1, double **c2, double **c3,
+           double **c4, double **c5, double **c6, double ***lambda_epsilon,
+           double ***costheta, const int *map, int ***e2param);
 
   /// Clear all host and device data
   /** \note This is called at the beginning of the init() routine **/
@@ -64,22 +63,21 @@ class SW : public BaseThree<numtyp, acctyp> {
   /// Number of atom types
   int _lj_types;
 
-  /// sw1.x = epsilon, sw1.y = sigma, sw1.z = lambda, sw1.w = gamma
-  UCL_D_Vec<numtyp4> sw1;
-  /// sw2.x = biga, sw2.y = bigb, sw2.z = powerp, sw2.w = powerq
-  UCL_D_Vec<numtyp4> sw2;
-  /// sw3.x = cut, sw3.y = cutsq, sw3.z = costheta
-  UCL_D_Vec<numtyp4> sw3;
-
-  UCL_D_Vec<int> elem2param;
-  UCL_D_Vec<int> map;
-  int _nparams,_nelements;
-
-  UCL_Texture sw1_tex, sw2_tex, sw3_tex;
+  UCL_D_Vec<numtyp> cutsq;
+  /// sw_pre.x = cut, sw_pre.y = sigma, sw_pre.z = powerp, sw_pre.w = powerq
+  UCL_D_Vec<numtyp4> sw_pre;
+  /// c_14.x = c1, c_14.y = c2, c_14.z = c3, c_14.w = c4
+  UCL_D_Vec<numtyp4> c_14;
+  /// c_56.x = c5, c_56.y = c6
+  UCL_D_Vec<numtyp2> c_56;
+  /// cut_sigma_gamma.x = cut, cut_sigma_gamma.y = sigma_gamma
+  UCL_D_Vec<numtyp2> cut_sigma_gamma;
+  /// sw_pre3.x = lambda_epsilon, sw_pre3.y = costheta
+  UCL_D_Vec<numtyp2> sw_pre3;
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag, const int evatom);
+  int loop(const int eflag, const int vflag, const int evatom, bool &success);
 
 };
 
diff --git a/lib/gpu/lal_sw_ext.cpp b/lib/gpu/lal_sw_ext.cpp
index 1935ed615b..5158f135a3 100644
--- a/lib/gpu/lal_sw_ext.cpp
+++ b/lib/gpu/lal_sw_ext.cpp
@@ -27,15 +27,13 @@ static SW<PRECISION,ACC_PRECISION> SWMF;
 // ---------------------------------------------------------------------------
 // Allocate memory on host and device and copy constants to device
 // ---------------------------------------------------------------------------
-int sw_gpu_init(const int ntypes, const int inum, const int nall, const int max_nbors,
-                const double cell_size, int &gpu_mode, FILE *screen,
-                int* host_map, const int nelements, int*** host_elem2param, const int nparams,
-                const double* sw_epsilon, const double* sw_sigma,
-                const double* sw_lambda, const double* sw_gamma,
-                const double* sw_costheta, const double* sw_biga,
-                const double* sw_bigb, const double* sw_powerp,
-                const double* sw_powerq, const double* sw_cut,
-                const double* sw_cutsq) {
+int sw_gpu_init(const int ntypes, const int inum, const int nall,
+                const int max_nbors, const double cell_size, int &gpu_mode,
+                FILE *screen, double **ncutsq, double **ncut, double **sigma,
+                double **powerp, double **powerq, double **sigma_gamma,
+                double **c1, double **c2, double **c3, double **c4,
+                double **c5, double **c6, double ***lambda_epsilon,
+                double ***costheta, const int *map, int ***e2param) {
   SWMF.clear();
   gpu_mode=SWMF.device->gpu_mode();
   double gpu_split=SWMF.device->particle_split();
@@ -62,10 +60,10 @@ int sw_gpu_init(const int ntypes, const int inum, const int nall, const int max_
 
   int init_ok=0;
   if (world_me==0)
-    init_ok=SWMF.init(ntypes, inum, nall, 300, cell_size, gpu_split, screen,
-                      host_map, nelements, host_elem2param, nparams,
-                      sw_epsilon, sw_sigma, sw_lambda, sw_gamma, sw_costheta,
-                      sw_biga, sw_bigb, sw_powerp, sw_powerq, sw_cut, sw_cutsq);
+    init_ok=SWMF.init(ntypes, inum, nall, max_nbors, cell_size, gpu_split,
+                      screen, ncutsq, ncut, sigma, powerp, powerq,
+                      sigma_gamma, c1, c2, c3, c4, c5, c6, lambda_epsilon,
+                      costheta, map, e2param);
 
   SWMF.device->world_barrier();
   if (message)
@@ -81,11 +79,10 @@ int sw_gpu_init(const int ntypes, const int inum, const int nall, const int max_
       fflush(screen);
     }
     if (gpu_rank==i && world_me!=0)
-      init_ok=SWMF.init(ntypes, inum, nall, 300, cell_size, gpu_split, screen,
-                        host_map, nelements, host_elem2param, nparams,
-                        sw_epsilon, sw_sigma, sw_lambda, sw_gamma, sw_costheta,
-                        sw_biga, sw_bigb, sw_powerp, sw_powerq, sw_cut,
-                        sw_cutsq);
+      init_ok=SWMF.init(ntypes, inum, nall, max_nbors, cell_size, gpu_split,
+                        screen, ncutsq, ncut, sigma, powerp, powerq,
+                        sigma_gamma, c1, c2, c3, c4, c5, c6, lambda_epsilon,
+                        costheta, map, e2param);
 
     SWMF.device->gpu_barrier();
     if (message)
@@ -127,5 +124,3 @@ void sw_gpu_compute(const int ago, const int nlocal, const int nall,
 double sw_gpu_bytes() {
   return SWMF.host_memory_usage();
 }
-
-
diff --git a/lib/gpu/lal_table.cpp b/lib/gpu/lal_table.cpp
index d07b2716e4..0c336c6990 100644
--- a/lib/gpu/lal_table.cpp
+++ b/lib/gpu/lal_table.cpp
@@ -69,6 +69,20 @@ int TableT::init(const int ntypes,
   k_pair_spline_fast.set_function(*(this->pair_program),"k_table_spline_fast");
   k_pair_bitmap.set_function(*(this->pair_program),"k_table_bitmap");
   k_pair_bitmap_fast.set_function(*(this->pair_program),"k_table_bitmap_fast");
+
+  #if defined(LAL_OCL_EV_JIT)
+  k_pair_linear_noev.set_function(*(this->pair_program_noev),
+                                  "k_table_linear_fast");
+  k_pair_spline_noev.set_function(*(this->pair_program_noev),
+                                  "k_table_spline_fast");
+  k_pair_bitmap_noev.set_function(*(this->pair_program_noev),
+                                  "k_table_bitmap_fast");
+  #else
+  k_pair_linear_sel = &k_pair_linear_fast;
+  k_pair_spline_sel = &k_pair_spline_fast;
+  k_pair_bitmap_sel = &k_pair_bitmap_fast;
+  #endif
+
   _compiled_styles = true;
 
   // If atom type constants fit in shared memory use fast kernel
@@ -228,6 +242,11 @@ void TableT::clear() {
     k_pair_spline.clear();
     k_pair_bitmap_fast.clear();
     k_pair_bitmap.clear();
+    #if defined(LAL_OCL_EV_JIT)
+    k_pair_linear_noev.clear();
+    k_pair_spline_noev.clear();
+    k_pair_bitmap_noev.clear();
+    #endif
     _compiled_styles=false;
   }
 
@@ -243,19 +262,22 @@ double TableT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void TableT::loop(const bool _eflag, const bool _vflag) {
+int TableT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
 
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
+  #if defined(LAL_OCL_EV_JIT)
+  if (eflag || vflag) {
+    k_pair_linear_sel = &k_pair_linear_fast;
+    k_pair_spline_sel = &k_pair_spline_fast;
+    k_pair_bitmap_sel = &k_pair_bitmap_fast;
+  } else {
+    k_pair_linear_sel = &k_pair_linear_noev;
+    k_pair_spline_sel = &k_pair_spline_noev;
+    k_pair_bitmap_sel = &k_pair_bitmap_noev;
+  }
+  #endif
+
 
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
@@ -265,37 +287,37 @@ void TableT::loop(const bool _eflag, const bool _vflag) {
   this->time_pair.start();
   if (shared_types) {
     if (_tabstyle == LOOKUP) {
-      this->k_pair_fast.set_size(GX,BX);
-      this->k_pair_fast.run(&this->atom->x, &tabindex, &coeff2, &coeff3,
+      this->k_pair_sel->set_size(GX,BX);
+      this->k_pair_sel->run(&this->atom->x, &tabindex, &coeff2, &coeff3,
                             &coeff4, &cutsq, &sp_lj, &this->nbor->dev_nbor,
                             &this->_nbor_data->begin(), &this->ans->force,
                             &this->ans->engv, &eflag, &vflag, &ainum,
                             &nbor_pitch, &this->_threads_per_atom, &_tablength);
     } else if (_tabstyle == LINEAR) {
-      this->k_pair_linear_fast.set_size(GX,BX);
-      this->k_pair_linear_fast.run(&this->atom->x, &tabindex, &coeff2,
-                                   &coeff3, &coeff4, &cutsq, &sp_lj,
-                                   &this->nbor->dev_nbor, &this->_nbor_data->begin(),
-                                   &this->ans->force, &this->ans->engv,
-                                   &eflag, &vflag, &ainum, &nbor_pitch,
-                                   &this->_threads_per_atom, &_tablength);
+      k_pair_linear_sel->set_size(GX,BX);
+      k_pair_linear_sel->run(&this->atom->x, &tabindex, &coeff2,
+                             &coeff3, &coeff4, &cutsq, &sp_lj,
+                             &this->nbor->dev_nbor, &this->_nbor_data->begin(),
+                             &this->ans->force, &this->ans->engv,
+                             &eflag, &vflag, &ainum, &nbor_pitch,
+                             &this->_threads_per_atom, &_tablength);
     } else if (_tabstyle == SPLINE) {
-      this->k_pair_spline_fast.set_size(GX,BX);
-      this->k_pair_spline_fast.run(&this->atom->x, &tabindex, &coeff2,
-                                   &coeff3, &coeff4, &cutsq, &sp_lj,
-                                   &this->nbor->dev_nbor, &this->_nbor_data->begin(),
-                                   &this->ans->force, &this->ans->engv,
-                                   &eflag, &vflag, &ainum, &nbor_pitch,
-                                   &this->_threads_per_atom, &_tablength);
+      k_pair_spline_sel->set_size(GX,BX);
+      k_pair_spline_sel->run(&this->atom->x, &tabindex, &coeff2,
+                             &coeff3, &coeff4, &cutsq, &sp_lj,
+                             &this->nbor->dev_nbor, &this->_nbor_data->begin(),
+                             &this->ans->force, &this->ans->engv,
+                             &eflag, &vflag, &ainum, &nbor_pitch,
+                             &this->_threads_per_atom, &_tablength);
     } else if (_tabstyle == BITMAP) {
-      this->k_pair_bitmap_fast.set_size(GX,BX);
-      this->k_pair_bitmap_fast.run(&this->atom->x, &tabindex, &nshiftbits,
-                                   &nmask, &coeff2, &coeff3, &coeff4, &cutsq,
-                                   &sp_lj, &this->nbor->dev_nbor,
-                                   &this->_nbor_data->begin(), &this->ans->force,
-                                   &this->ans->engv, &eflag, &vflag,
-                                   &ainum, &nbor_pitch,
-                                   &this->_threads_per_atom, &_tablength);
+      k_pair_bitmap_sel->set_size(GX,BX);
+      k_pair_bitmap_sel->run(&this->atom->x, &tabindex, &nshiftbits,
+                             &nmask, &coeff2, &coeff3, &coeff4, &cutsq,
+                             &sp_lj, &this->nbor->dev_nbor,
+                             &this->_nbor_data->begin(), &this->ans->force,
+                             &this->ans->engv, &eflag, &vflag,
+                             &ainum, &nbor_pitch,
+                             &this->_threads_per_atom, &_tablength);
     }
   } else {
     if (_tabstyle == LOOKUP) {
@@ -334,6 +356,7 @@ void TableT::loop(const bool _eflag, const bool _vflag) {
     }
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class Table<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_table.cu b/lib/gpu/lal_table.cu
index 0cf0de2af0..eb29218712 100644
--- a/lib/gpu/lal_table.cu
+++ b/lib/gpu/lal_table.cu
@@ -58,24 +58,27 @@ __kernel void k_table(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
   sp_lj[3]=sp_lj_in[3];
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   int tlm1 = tablength - 1;
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -112,13 +115,13 @@ __kernel void k_table(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e = (numtyp)0.0;
           if (itable < tlm1)
             e = coeff3[idx].y;
           energy+=factor_lj*e;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -129,9 +132,9 @@ __kernel void k_table(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
 __kernel void k_table_fast(const __global numtyp4 *restrict x_,
@@ -153,18 +156,22 @@ __kernel void k_table_fast(const __global numtyp4 *restrict x_,
 
   __local numtyp cutsq[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   if (tid<4)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     cutsq[tid]=cutsq_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
@@ -173,7 +180,6 @@ __kernel void k_table_fast(const __global numtyp4 *restrict x_,
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -211,13 +217,13 @@ __kernel void k_table_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e = (numtyp)0.0;
           if (itable < tlm1)
             e = coeff3[idx].y;
           energy+=factor_lj*e;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -228,9 +234,9 @@ __kernel void k_table_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
 /// ---------------- LINEAR -------------------------------------------------
@@ -254,24 +260,27 @@ __kernel void k_table_linear(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
   sp_lj[3]=sp_lj_in[3];
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   int tlm1 = tablength - 1;
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -312,13 +321,13 @@ __kernel void k_table_linear(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e = (numtyp)0.0;
           if (itable < tlm1)
             e = coeff3[idx].y + fraction*coeff4[idx].y;
           energy+=factor_lj*e;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -329,9 +338,9 @@ __kernel void k_table_linear(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
 __kernel void k_table_linear_fast(const __global numtyp4 *restrict x_,
@@ -353,18 +362,22 @@ __kernel void k_table_linear_fast(const __global numtyp4 *restrict x_,
 
   __local numtyp cutsq[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   if (tid<4)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     cutsq[tid]=cutsq_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
@@ -373,7 +386,6 @@ __kernel void k_table_linear_fast(const __global numtyp4 *restrict x_,
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -415,13 +427,13 @@ __kernel void k_table_linear_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e = (numtyp)0.0;
           if (itable < tlm1)
             e = coeff3[idx].y + fraction*coeff4[idx].y;
           energy+=factor_lj*e;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -432,9 +444,9 @@ __kernel void k_table_linear_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
 /// ---------------- SPLINE -------------------------------------------------
@@ -458,24 +470,27 @@ __kernel void k_table_spline(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
   sp_lj[3]=sp_lj_in[3];
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   int tlm1 = tablength - 1;
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -520,7 +535,7 @@ __kernel void k_table_spline(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e = (numtyp)0.0;
           if (itable < tlm1) {
             e = a * coeff3[idx].y + b * coeff3[idx+1].y +
@@ -529,7 +544,7 @@ __kernel void k_table_spline(const __global numtyp4 *restrict x_,
           }
           energy+=factor_lj*e;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -540,9 +555,9 @@ __kernel void k_table_spline(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
 __kernel void k_table_spline_fast(const __global numtyp4 *x_,
@@ -564,19 +579,22 @@ __kernel void k_table_spline_fast(const __global numtyp4 *x_,
 
   __local numtyp cutsq[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   if (tid<4)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     cutsq[tid]=cutsq_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
-
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
   __syncthreads();
 
   int tlm1 = tablength - 1;
@@ -584,7 +602,6 @@ __kernel void k_table_spline_fast(const __global numtyp4 *x_,
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -630,7 +647,7 @@ __kernel void k_table_spline_fast(const __global numtyp4 *x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e = (numtyp)0.0;
           if (itable < tlm1) {
             e = a * coeff3[idx].y + b * coeff3[idx+1].y +
@@ -639,7 +656,7 @@ __kernel void k_table_spline_fast(const __global numtyp4 *x_,
           }
           energy+=factor_lj*e;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -650,9 +667,9 @@ __kernel void k_table_spline_fast(const __global numtyp4 *x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
 /// ---------------- BITMAP -------------------------------------------------
@@ -678,24 +695,27 @@ __kernel void k_table_bitmap(const __global numtyp4 *x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
   sp_lj[3]=sp_lj_in[3];
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   int tlm1 = tablength - 1;
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -739,13 +759,13 @@ __kernel void k_table_bitmap(const __global numtyp4 *x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e = (numtyp)0.0;
           if (itable <= tlm1)
             e = coeff3[idx].y + fraction*coeff4[idx].y;
           energy+=factor_lj*e;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -756,9 +776,9 @@ __kernel void k_table_bitmap(const __global numtyp4 *x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
 __kernel void k_table_bitmap_fast(const __global numtyp4 *x_,
@@ -782,18 +802,22 @@ __kernel void k_table_bitmap_fast(const __global numtyp4 *x_,
 
   __local numtyp cutsq[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   if (tid<4)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     cutsq[tid]=cutsq_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
@@ -802,7 +826,6 @@ __kernel void k_table_bitmap_fast(const __global numtyp4 *x_,
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -847,13 +870,13 @@ __kernel void k_table_bitmap_fast(const __global numtyp4 *x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e = (numtyp)0.0;
           if (itable <= tlm1)
             e = coeff3[idx].y + fraction*coeff4[idx].y;
           energy+=factor_lj*e;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -864,7 +887,7 @@ __kernel void k_table_bitmap_fast(const __global numtyp4 *x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
diff --git a/lib/gpu/lal_table.h b/lib/gpu/lal_table.h
index 38ae012bee..b67a369dad 100644
--- a/lib/gpu/lal_table.h
+++ b/lib/gpu/lal_table.h
@@ -56,9 +56,10 @@ class Table : public BaseAtomic<numtyp, acctyp> {
   double host_memory_usage() const;
 
   // ------------------------- DEVICE KERNELS -------------------------
-  UCL_Kernel k_pair_linear, k_pair_linear_fast;
-  UCL_Kernel k_pair_spline, k_pair_spline_fast;
-  UCL_Kernel k_pair_bitmap, k_pair_bitmap_fast;
+  UCL_Kernel k_pair_linear, k_pair_linear_fast, k_pair_linear_noev;
+  UCL_Kernel k_pair_spline, k_pair_spline_fast, k_pair_spline_noev;
+  UCL_Kernel k_pair_bitmap, k_pair_bitmap_fast, k_pair_bitmap_noev;
+  UCL_Kernel *k_pair_linear_sel, *k_pair_spline_sel, *k_pair_bitmap_sel;
 
   // --------------------------- TYPE DATA --------------------------
 
@@ -90,7 +91,7 @@ class Table : public BaseAtomic<numtyp, acctyp> {
  private:
   bool _allocated, _compiled_styles;
 
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_table_ext.cpp b/lib/gpu/lal_table_ext.cpp
index f067881b88..6237c4d7cd 100644
--- a/lib/gpu/lal_table_ext.cpp
+++ b/lib/gpu/lal_table_ext.cpp
@@ -55,7 +55,7 @@ int table_gpu_init(const int ntypes, double **cutsq, double ***table_coeffs,
   int init_ok=0;
   if (world_me==0)
     init_ok=TBMF.init(ntypes, cutsq, table_coeffs, table_data,
-                      special_lj, inum, nall, 300, maxspecial, cell_size,
+                      special_lj, inum, nall, max_nbors, maxspecial, cell_size,
                       gpu_split, screen, tabstyle, ntables, tablength);
 
   TBMF.device->world_barrier();
@@ -73,7 +73,7 @@ int table_gpu_init(const int ntypes, double **cutsq, double ***table_coeffs,
     }
     if (gpu_rank==i && world_me!=0)
       init_ok=TBMF.init(ntypes, cutsq, table_coeffs, table_data,
-                      special_lj, inum, nall, 300, maxspecial, cell_size,
+                      special_lj, inum, nall, max_nbors, maxspecial, cell_size,
                       gpu_split, screen, tabstyle, ntables, tablength);
 
     TBMF.device->gpu_barrier();
diff --git a/lib/gpu/lal_tersoff.cpp b/lib/gpu/lal_tersoff.cpp
index 63691a2047..e0e87d9148 100644
--- a/lib/gpu/lal_tersoff.cpp
+++ b/lib/gpu/lal_tersoff.cpp
@@ -39,7 +39,7 @@ TersoffT::~Tersoff() {
 
 template <class numtyp, class acctyp>
 int TersoffT::bytes_per_atom(const int max_nbors) const {
-  return this->bytes_per_atom_atomic(max_nbors);
+  return this->bytes_per_atom_atomic(max_nbors)+max_nbors*sizeof(acctyp)*4;
 }
 
 template <class numtyp, class acctyp>
@@ -52,34 +52,82 @@ int TersoffT::init(const int ntypes, const int nlocal, const int nall, const int
                    const double* c, const double* d, const double* h, const double* gamma,
                    const double* beta, const double* powern, const double* host_cutsq)
 {
+  int oldparam=-1;
+  int onetype=-1;
+  int onetype3=0;
+  int spq=0;
+  int mtypes=0;
+  #ifdef USE_OPENCL
+  for (int ii=1; ii<ntypes; ii++) {
+    const int i=host_map[ii];
+    for (int jj=1; jj<ntypes; jj++) {
+      const int j=host_map[jj];
+      for (int kk=1; kk<ntypes; kk++) {
+        const int k=host_map[kk];
+        if (i<0 || j<0 || k<0) continue;
+        const int ijkparam = host_elem2param[i][j][k];
+        if (oldparam!=ijkparam) {
+          oldparam=ijkparam;
+          onetype=ntypes*ii+jj;
+          onetype3=ijkparam;
+          mtypes++;
+        }
+      }
+    }
+  }
+  if (mtypes>1) onetype=-1;
+  if (onetype>=0) spq=powermint[onetype3];
+  #endif
+
   int success;
   success=this->init_three(nlocal,nall,max_nbors,0,cell_size,gpu_split,
                            _screen,tersoff,"k_tersoff_repulsive",
                            "k_tersoff_three_center", "k_tersoff_three_end",
-                           "k_tersoff_short_nbor");
+                           "k_tersoff_short_nbor",onetype,onetype3,spq,1);
   if (success!=0)
     return success;
 
   int ef_nall=nall;
   if (ef_nall==0)
     ef_nall=2000;
-  _zetaij.alloc(ef_nall*max_nbors,*(this->ucl_device),UCL_READ_WRITE);
+  if (this->nbor->max_nbors()) {
+    _zetaij.alloc(ef_nall*this->nbor->max_nbors(),*(this->ucl_device),
+                  UCL_READ_WRITE);
+    _zetaij_eng.alloc(ef_nall*this->nbor->max_nbors(),*(this->ucl_device),
+                      UCL_READ_WRITE);
+  }
 
   k_zeta.set_function(*(this->pair_program),"k_tersoff_zeta");
+  #if defined(LAL_OCL_EV_JIT)
+  k_zeta_noev.set_function(*(this->pair_program_noev),"k_tersoff_zeta");
+  #else
+  k_zeta_selt = &k_zeta;
+  #endif
 
-  // If atom type constants fit in shared memory use fast kernel
-  int lj_types=ntypes;
-  shared_types=false;
-  int max_shared_types=this->device->max_shared_types();
-  if (lj_types<=max_shared_types && this->_block_size>=max_shared_types) {
-    lj_types=max_shared_types;
-    shared_types=true;
-  }
-  _lj_types=lj_types;
-
+  _ntypes=ntypes;
   _nparams = nparams;
   _nelements = nelements;
 
+  UCL_H_Vec<numtyp> host_write(ntypes*ntypes,*(this->ucl_device),
+                               UCL_READ_WRITE);
+  host_write.zero();
+  cutsq_pair.alloc(ntypes*ntypes,*(this->ucl_device),UCL_READ_ONLY);
+  for (int ii=1; ii<ntypes; ii++) {
+    const int i=host_map[ii];
+    for (int jj=1; jj<ntypes; jj++) {
+      const int j=host_map[jj];
+      for (int kk=1; kk<ntypes; kk++) {
+        const int k=host_map[kk];
+        if (i<0 || j<0 || k<0) continue;
+        const int ijkparam = host_elem2param[i][j][k];
+        if (host_cutsq[ijkparam]>host_write[ii*ntypes+jj])
+          host_write[ii*ntypes+jj]=host_cutsq[ijkparam];
+      }
+    }
+  }
+  ucl_copy(cutsq_pair,host_write,ntypes*ntypes);
+
+  // --------------------------------------------------------------------
   UCL_H_Vec<numtyp4> dview(nparams,*(this->ucl_device),
                            UCL_WRITE_ONLY);
 
@@ -90,32 +138,29 @@ int TersoffT::init(const int ntypes, const int nlocal, const int nall, const int
     dview[i].w=(numtyp)0;
   }
 
+  // pack coefficients into arrays
   // pack coefficients into arrays
   ts1.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
 
   for (int i=0; i<nparams; i++) {
-    dview[i].x=static_cast<numtyp>(lam1[i]);
-    dview[i].y=static_cast<numtyp>(lam2[i]);
-    dview[i].z=static_cast<numtyp>(lam3[i]);
-    dview[i].w=static_cast<numtyp>(powermint[i]);
+    dview[i].x=static_cast<numtyp>(lam3[i]);
+    dview[i].y=static_cast<numtyp>(powermint[i]);
+    dview[i].z=static_cast<numtyp>(bigr[i]);
+    dview[i].w=static_cast<numtyp>(bigd[i]);
   }
 
   ucl_copy(ts1,dview,false);
-  ts1_tex.get_texture(*(this->pair_program),"ts1_tex");
-  ts1_tex.bind_float(ts1,4);
 
   ts2.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
 
   for (int i=0; i<nparams; i++) {
     dview[i].x=static_cast<numtyp>(biga[i]);
-    dview[i].y=static_cast<numtyp>(bigb[i]);
+    dview[i].y=static_cast<numtyp>(lam1[i]);
     dview[i].z=static_cast<numtyp>(bigr[i]);
     dview[i].w=static_cast<numtyp>(bigd[i]);
   }
 
   ucl_copy(ts2,dview,false);
-  ts2_tex.get_texture(*(this->pair_program),"ts2_tex");
-  ts2_tex.bind_float(ts2,4);
 
   ts3.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
 
@@ -127,46 +172,28 @@ int TersoffT::init(const int ntypes, const int nlocal, const int nall, const int
   }
 
   ucl_copy(ts3,dview,false);
-  ts3_tex.get_texture(*(this->pair_program),"ts3_tex");
-  ts3_tex.bind_float(ts3,4);
 
   ts4.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
 
   for (int i=0; i<nparams; i++) {
-    dview[i].x=static_cast<numtyp>(c[i]);
-    dview[i].y=static_cast<numtyp>(d[i]);
+    dview[i].x=static_cast<numtyp>(c[i]*c[i]);
+    dview[i].y=static_cast<numtyp>(d[i]*d[i]);
     dview[i].z=static_cast<numtyp>(h[i]);
     dview[i].w=static_cast<numtyp>(gamma[i]);
   }
 
   ucl_copy(ts4,dview,false);
-  ts4_tex.get_texture(*(this->pair_program),"ts4_tex");
-  ts4_tex.bind_float(ts4,4);
 
   ts5.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
 
   for (int i=0; i<nparams; i++) {
     dview[i].x=static_cast<numtyp>(beta[i]);
     dview[i].y=static_cast<numtyp>(powern[i]);
-    dview[i].z=(numtyp)0;
-    dview[i].w=(numtyp)0;
+    dview[i].z=static_cast<numtyp>(lam2[i]);
+    dview[i].w=static_cast<numtyp>(bigb[i]);
   }
 
   ucl_copy(ts5,dview,false);
-  ts5_tex.get_texture(*(this->pair_program),"ts5_tex");
-  ts5_tex.bind_float(ts5,4);
-
-  UCL_H_Vec<numtyp> cutsq_view(nparams,*(this->ucl_device),
-                               UCL_WRITE_ONLY);
-  double cutsqmax = 0.0;
-  for (int i=0; i<nparams; i++) {
-    cutsq_view[i]=static_cast<numtyp>(host_cutsq[i]);
-    if (cutsqmax < host_cutsq[i]) cutsqmax = host_cutsq[i];
-  }
-  cutsq.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
-  ucl_copy(cutsq,cutsq_view,false);
-
-  _cutshortsq = static_cast<numtyp>(cutsqmax);
 
   UCL_H_Vec<int> dview_elem2param(nelements*nelements*nelements,
                            *(this->ucl_device), UCL_WRITE_ONLY);
@@ -183,17 +210,17 @@ int TersoffT::init(const int ntypes, const int nlocal, const int nall, const int
 
   ucl_copy(elem2param,dview_elem2param,false);
 
-  UCL_H_Vec<int> dview_map(lj_types, *(this->ucl_device), UCL_WRITE_ONLY);
+  UCL_H_Vec<int> dview_map(ntypes, *(this->ucl_device), UCL_WRITE_ONLY);
   for (int i = 0; i < ntypes; i++)
     dview_map[i] = host_map[i];
 
-  map.alloc(lj_types,*(this->ucl_device), UCL_READ_ONLY);
+  map.alloc(ntypes,*(this->ucl_device), UCL_READ_ONLY);
   ucl_copy(map,dview_map,false);
 
   _allocated=true;
   this->_max_bytes=ts1.row_bytes()+ts2.row_bytes()+ts3.row_bytes()+
-    ts4.row_bytes()+ts5.row_bytes()+cutsq.row_bytes()+
-    map.row_bytes()+elem2param.row_bytes()+_zetaij.row_bytes();
+    ts4.row_bytes()+ts5.row_bytes()+map.row_bytes()+
+    elem2param.row_bytes()+_zetaij.row_bytes()+_zetaij_eng.row_bytes();
   return 0;
 }
 
@@ -208,12 +235,16 @@ void TersoffT::clear() {
   ts3.clear();
   ts4.clear();
   ts5.clear();
-  cutsq.clear();
+  cutsq_pair.clear();
   map.clear();
   elem2param.clear();
   _zetaij.clear();
+  _zetaij_eng.clear();
 
   k_zeta.clear();
+  #if defined(LAL_OCL_EV_JIT)
+  k_zeta_noev.clear();
+  #endif
 
   this->clear_atomic();
 }
@@ -229,75 +260,60 @@ double TersoffT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void TersoffT::loop(const bool _eflag, const bool _vflag, const int evatom) {
-  // Compute the block size and grid size to keep all cores busy
-  int BX=this->block_pair();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
-  // build the short neighbor list
-  int ainum=this->_ainum;
-  int nbor_pitch=this->nbor->nbor_pitch();
-  int GX=static_cast<int>(ceil(static_cast<double>(ainum)/
-                               (BX/this->_threads_per_atom)));
-
-  this->k_short_nbor.set_size(GX,BX);
-  this->k_short_nbor.run(&this->atom->x, &this->nbor->dev_nbor,
-                         &this->_nbor_data->begin(),
-                         &this->dev_short_nbor, &_cutshortsq, &ainum,
-                         &nbor_pitch, &this->_threads_per_atom);
+int TersoffT::loop(const int eflag, const int vflag, const int evatom,
+                   bool &success) {
+  const int nbor_pitch=this->nbor->nbor_pitch();
 
   // re-allocate zetaij if necessary
   int nall = this->_nall;
-  if (nall*this->_max_nbors > _zetaij.cols()) {
+  if (nall*this->nbor->max_nbors() > _zetaij.cols()) {
     int _nmax=static_cast<int>(static_cast<double>(nall)*1.10);
-    _zetaij.resize(this->_max_nbors*_nmax);
+    _zetaij.clear();
+    _zetaij_eng.clear();
+    success = success && (_zetaij.alloc(this->nbor->max_nbors()*_nmax,
+                                        *(this->ucl_device),
+                                        UCL_READ_WRITE) == UCL_SUCCESS);
+    success = success && (_zetaij_eng.alloc(this->nbor->max_nbors()*_nmax,
+                                            *(this->ucl_device),
+                                            UCL_READ_WRITE) == UCL_SUCCESS);
+    if (!success) return 0;
   }
 
-  nbor_pitch=this->nbor->nbor_pitch();
+  // build the short neighbor list
+  int ainum=this->_ainum;
+  this->time_pair.start();
+
+  int BX=this->block_pair();
+  int GX=static_cast<int>(ceil(static_cast<double>(ainum)/BX));
+  this->k_short_nbor.set_size(GX,BX);
+  this->k_short_nbor.run(&this->atom->x, &cutsq_pair, &_ntypes,
+                         &this->nbor->dev_nbor, &this->nbor->dev_packed,
+                         &ainum, &nbor_pitch, &this->_threads_per_atom);
+
+  #if defined(LAL_OCL_EV_JIT)
+  if (eflag || vflag) k_zeta_selt = &k_zeta;
+  else k_zeta_selt = &k_zeta_noev;
+  #endif
+
   GX=static_cast<int>(ceil(static_cast<double>(this->_ainum)/
                                (BX/(JTHREADS*KTHREADS))));
-
-  this->k_zeta.set_size(GX,BX);
-  this->k_zeta.run(&this->atom->x, &ts1, &ts2, &ts3, &ts4, &ts5, &cutsq,
+  k_zeta_selt->set_size(GX,BX);
+  k_zeta_selt->run(&this->atom->x, &ts1, &ts3, &ts4, &ts5,
                    &map, &elem2param, &_nelements, &_nparams, &_zetaij,
-                   &this->nbor->dev_nbor, &this->_nbor_data->begin(),
-                   &this->dev_short_nbor,
-                   &eflag, &this->_ainum, &nbor_pitch, &this->_threads_per_atom);
+                   &_zetaij_eng, &this->nbor->dev_nbor, &eflag, &this->_ainum,
+                   &nbor_pitch, &this->_threads_per_atom);
 
   ainum=this->ans->inum();
-  nbor_pitch=this->nbor->nbor_pitch();
-  GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
-                               (BX/this->_threads_per_atom)));
-
-  this->time_pair.start();
-  this->k_pair.set_size(GX,BX);
-  this->k_pair.run(&this->atom->x, &ts1, &ts2, &cutsq,
-                   &map, &elem2param, &_nelements, &_nparams,
-                   &this->nbor->dev_nbor, &this->_nbor_data->begin(),
-                   &this->dev_short_nbor,
-                   &this->ans->force, &this->ans->engv,
-                   &eflag, &vflag, &ainum, &nbor_pitch,
-                   &this->_threads_per_atom);
-
   BX=this->block_size();
   GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                            (BX/(KTHREADS*JTHREADS))));
-  this->k_three_center.set_size(GX,BX);
-  this->k_three_center.run(&this->atom->x, &ts1, &ts2, &ts4, &cutsq,
-                           &map, &elem2param, &_nelements, &_nparams, &_zetaij,
-                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
-                           &this->dev_short_nbor,
-                           &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum,
-                           &nbor_pitch, &this->_threads_per_atom, &evatom);
+  this->k_3center_sel->set_size(GX,BX);
+  this->k_3center_sel->run(&this->atom->x, &ts1, &ts4, &map,
+                           &elem2param, &_nelements, &_nparams, &_zetaij,
+                           &_zetaij_eng, &this->nbor->dev_nbor,
+                           &this->ans->force, &this->ans->engv, &eflag,
+                           &vflag, &ainum, &nbor_pitch,
+                           &this->_threads_per_atom, &evatom);
 
   Answer<numtyp,acctyp> *end_ans;
   #ifdef THREE_CONCURRENT
@@ -307,24 +323,34 @@ void TersoffT::loop(const bool _eflag, const bool _vflag, const int evatom) {
   #endif
   if (evatom!=0) {
     this->k_three_end_vatom.set_size(GX,BX);
-    this->k_three_end_vatom.run(&this->atom->x, &ts1, &ts2, &ts4, &cutsq,
-                          &map, &elem2param, &_nelements, &_nparams, &_zetaij,
-                          &this->nbor->dev_nbor, &this->_nbor_data->begin(),
-                          &this->nbor->dev_ilist, &this->dev_short_nbor,
-                          &end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum,
-                          &nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor);
+    this->k_three_end_vatom.run(&this->atom->x, &ts1, &ts4, &map, &elem2param,
+                          &_nelements, &_nparams, &_zetaij, &_zetaij_eng,
+                          &this->nbor->dev_nbor, &this->nbor->three_ilist,
+                          &end_ans->force, &end_ans->engv, &eflag, &vflag,
+                          &ainum, &nbor_pitch, &this->_threads_per_atom,
+                          &this->_gpu_nbor);
 
   } else {
-    this->k_three_end.set_size(GX,BX);
-    this->k_three_end.run(&this->atom->x, &ts1, &ts2, &ts4, &cutsq,
-                          &map, &elem2param, &_nelements, &_nparams, &_zetaij,
-                          &this->nbor->dev_nbor, &this->_nbor_data->begin(),
-                          &this->nbor->dev_ilist, &this->dev_short_nbor,
-                          &end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum,
-                          &nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor);
+    this->k_3end_sel->set_size(GX,BX);
+    this->k_3end_sel->run(&this->atom->x, &ts1, &ts4, &map, &elem2param,
+                          &_nelements, &_nparams, &_zetaij, &_zetaij_eng,
+                          &this->nbor->dev_nbor, &this->nbor->three_ilist,
+                          &end_ans->force, &end_ans->engv, &eflag, &vflag,
+                          &ainum, &nbor_pitch, &this->_threads_per_atom,
+                          &this->_gpu_nbor);
   }
 
+  BX=this->block_pair();
+  int GXT=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
+                               (BX/this->_threads_per_atom)));
+  this->k_sel->set_size(GXT,BX);
+  this->k_sel->run(&this->atom->x, &ts2, &map, &elem2param, &_nelements,
+                   &_nparams, &this->nbor->dev_nbor, &this->ans->force,
+                   &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch,
+                   &this->_threads_per_atom, &GX);
+
   this->time_pair.stop();
+  return GX;
 }
 
 template class Tersoff<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_tersoff.cu b/lib/gpu/lal_tersoff.cu
index b08fddfd6e..03ce68be77 100644
--- a/lib/gpu/lal_tersoff.cu
+++ b/lib/gpu/lal_tersoff.cu
@@ -18,99 +18,28 @@
 
 #ifndef _DOUBLE_DOUBLE
 _texture( pos_tex,float4);
-_texture( ts1_tex,float4);
-_texture( ts2_tex,float4);
-_texture( ts3_tex,float4);
-_texture( ts4_tex,float4);
-_texture( ts5_tex,float4);
 #else
 _texture_2d( pos_tex,int4);
-_texture( ts1_tex,int4);
-_texture( ts2_tex,int4);
-_texture( ts3_tex,int4);
-_texture( ts4_tex,int4);
-_texture( ts5_tex,int4);
 #endif
 
 #else
 #define pos_tex x_
-#define ts1_tex ts1
-#define ts2_tex ts2
-#define ts3_tex ts3
-#define ts4_tex ts4
-#define ts5_tex ts5
 #endif
 
 //#define THREE_CONCURRENT
 
 #define TWOTHIRD (numtyp)0.66666666666666666667
 
-#define zeta_idx(nbor_mem, packed_mem, nbor_pitch, n_stride, t_per_atom,    \
-                 i, nbor_j, offset_j, idx)                                  \
-  if (nbor_mem==packed_mem) {                                               \
-    int jj = (nbor_j-offset_j-2*nbor_pitch)/n_stride;                       \
-    idx = jj*n_stride + i*t_per_atom + offset_j;                            \
-  } else {                                                                  \
-    idx = nbor_j;                                                           \
-  }
+#if (SHUFFLE_AVAIL == 0)
 
-#if (ARCH < 300)
-
-#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom,       \
-                        offset, eflag, vflag, ans, engv)                    \
-  if (t_per_atom>1) {                                                       \
-    __local acctyp red_acc[6][BLOCK_PAIR];                                  \
-    red_acc[0][tid]=f.x;                                                    \
-    red_acc[1][tid]=f.y;                                                    \
-    red_acc[2][tid]=f.z;                                                    \
-    red_acc[3][tid]=energy;                                                 \
-    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-      if (offset < s) {                                                     \
-        for (int r=0; r<4; r++)                                             \
-          red_acc[r][tid] += red_acc[r][tid+s];                             \
-      }                                                                     \
-    }                                                                       \
-    f.x=red_acc[0][tid];                                                    \
-    f.y=red_acc[1][tid];                                                    \
-    f.z=red_acc[2][tid];                                                    \
-    energy=red_acc[3][tid];                                                 \
-    if (vflag>0) {                                                          \
-      for (int r=0; r<6; r++)                                               \
-        red_acc[r][tid]=virial[r];                                          \
-      for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
-        if (offset < s) {                                                   \
-          for (int r=0; r<6; r++)                                           \
-            red_acc[r][tid] += red_acc[r][tid+s];                           \
-        }                                                                   \
-      }                                                                     \
-      for (int r=0; r<6; r++)                                               \
-        virial[r]=red_acc[r][tid];                                          \
-    }                                                                       \
-  }                                                                         \
-  if (offset==0) {                                                          \
-    int ei=ii;                                                              \
-    if (eflag>0) {                                                          \
-      engv[ei]+=energy*(acctyp)0.5;                                         \
-      ei+=inum;                                                             \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (int i=0; i<6; i++) {                                             \
-        engv[ei]+=virial[i]*(acctyp)0.5;                                    \
-        ei+=inum;                                                           \
-      }                                                                     \
-    }                                                                       \
-    acctyp4 old=ans[ii];                                                    \
-    old.x+=f.x;                                                             \
-    old.y+=f.y;                                                             \
-    old.z+=f.z;                                                             \
-    ans[ii]=old;                                                            \
-  }
+#define local_allocate_acc_zeta()                                           \
+    __local acctyp red_acc[BLOCK_PAIR];
 
 #define acc_zeta(z, tid, t_per_atom, offset)                                \
   if (t_per_atom>1) {                                                       \
-    __local acctyp red_acc[BLOCK_PAIR];                                     \
     red_acc[tid]=z;                                                         \
     for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
+      simdsync();                                                           \
       if (offset < s) {                                                     \
         red_acc[tid] += red_acc[tid+s];                                     \
       }                                                                     \
@@ -118,36 +47,168 @@ _texture( ts5_tex,int4);
     z=red_acc[tid];                                                         \
   }
 
-#else
-
 #define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom,       \
-                        offset, eflag, vflag, ans, engv)                    \
+                        offset, eflag, vflag, ans, engv, ev_stride)         \
   if (t_per_atom>1) {                                                       \
-    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-      f.x += shfl_xor(f.x, s, t_per_atom);                                  \
-      f.y += shfl_xor(f.y, s, t_per_atom);                                  \
-      f.z += shfl_xor(f.z, s, t_per_atom);                                  \
-      energy += shfl_xor(energy, s, t_per_atom);                            \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
-          for (int r=0; r<6; r++)                                           \
-            virial[r] += shfl_xor(virial[r], s, t_per_atom);                \
+    simd_reduce_add3(t_per_atom, red_acc, offset, tid, f.x, f.y, f.z);      \
+    if (EVFLAG && (vflag==2 || eflag==2)) {                                 \
+      if (eflag) {                                                          \
+        simdsync();                                                         \
+        simd_reduce_add1(t_per_atom, red_acc, offset, tid, energy);         \
+      }                                                                     \
+      if (vflag) {                                                          \
+        simdsync();                                                         \
+        simd_reduce_arr(6, t_per_atom, red_acc, offset, tid, virial);       \
       }                                                                     \
     }                                                                       \
   }                                                                         \
-  if (offset==0) {                                                          \
-    int ei=ii;                                                              \
-    if (eflag>0) {                                                          \
-      engv[ei]+=energy*(acctyp)0.5;                                         \
-      ei+=inum;                                                             \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (int i=0; i<6; i++) {                                             \
-        engv[ei]+=virial[i]*(acctyp)0.5;                                    \
+  if (offset==0 && ii<inum) {                                               \
+    acctyp4 old=ans[ii];                                                    \
+    old.x+=f.x;                                                             \
+    old.y+=f.y;                                                             \
+    old.z+=f.z;                                                             \
+    ans[ii]=old;                                                            \
+  }                                                                         \
+  if (EVFLAG && (eflag || vflag)) {                                         \
+    int ei=BLOCK_ID_X;                                                      \
+    if (eflag!=2 && vflag!=2) {                                             \
+      if (eflag) {                                                          \
+        simdsync();                                                         \
+        block_reduce_add1(simd_size(), red_acc, tid, energy);               \
+        if (vflag) __syncthreads();                                         \
+        if (tid==0) {                                                       \
+          engv[ei]+=energy*(acctyp)0.5;                                     \
+          ei+=ev_stride;                                                    \
+        }                                                                   \
+      }                                                                     \
+      if (vflag) {                                                          \
+        simdsync();                                                         \
+        block_reduce_arr(6, simd_size(), red_acc, tid, virial);             \
+        if (tid==0) {                                                       \
+          for (int r=0; r<6; r++) {                                         \
+            engv[ei]+=virial[r]*(acctyp)0.5;                                \
+            ei+=ev_stride;                                                  \
+          }                                                                 \
+        }                                                                   \
+      }                                                                     \
+    } else if (offset==0 && ii<inum) {                                      \
+      int ei=ii;                                                            \
+      if (EVFLAG && eflag) {                                                \
+        engv[ei]+=energy*(acctyp)0.5;                                       \
         ei+=inum;                                                           \
       }                                                                     \
+      if (EVFLAG && vflag) {                                                \
+        for (int i=0; i<6; i++) {                                           \
+          engv[ei]+=virial[i]*(acctyp)0.5;                                  \
+          ei+=inum;                                                         \
+        }                                                                   \
+      }                                                                     \
     }                                                                       \
+  }
+
+#else
+
+#define local_allocate_acc_zeta()
+
+#define acc_zeta(z, tid, t_per_atom, offset)                                \
+  if (t_per_atom>1) {                                                       \
+    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
+      z += shfl_down(z, s, t_per_atom);                                     \
+    }                                                                       \
+  }
+
+#if (EVFLAG == 1)
+
+#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom,       \
+                        offset, eflag, vflag, ans, engv, ev_stride)         \
+  if (t_per_atom>1) {                                                       \
+    simd_reduce_add3(t_per_atom, f.x, f.y, f.z);                            \
+    if (vflag==2 || eflag==2) {                                             \
+      if (eflag)                                                            \
+        simd_reduce_add1(t_per_atom,energy);                                \
+      if (vflag)                                                            \
+        simd_reduce_arr(6, t_per_atom,virial);                              \
+    }                                                                       \
+  }                                                                         \
+  if (offset==0 && ii<inum) {                                               \
+    acctyp4 old=ans[ii];                                                    \
+    old.x+=f.x;                                                             \
+    old.y+=f.y;                                                             \
+    old.z+=f.z;                                                             \
+    ans[ii]=old;                                                            \
+  }                                                                         \
+  if (eflag || vflag) {                                                     \
+    if (eflag!=2 && vflag!=2) {                                             \
+      const int vwidth = simd_size();                                       \
+      const int voffset = tid & (simd_size() - 1);                          \
+      const int bnum = tid/simd_size();                                     \
+      int active_subgs = BLOCK_SIZE_X/simd_size();                          \
+      for ( ; active_subgs > 1; active_subgs /= vwidth) {                   \
+        if (active_subgs < BLOCK_SIZE_X/simd_size()) __syncthreads();       \
+        if (bnum < active_subgs) {                                          \
+          if (eflag) {                                                      \
+            simd_reduce_add1(vwidth, energy);                               \
+            if (voffset==0) red_acc[6][bnum] = energy;                      \
+          }                                                                 \
+          if (vflag) {                                                      \
+            simd_reduce_arr(6, vwidth, virial);                             \
+            if (voffset==0)                                                 \
+              for (int r=0; r<6; r++) red_acc[r][bnum]=virial[r];           \
+          }                                                                 \
+        }                                                                   \
+                                                                            \
+        __syncthreads();                                                    \
+        if (tid < active_subgs) {                                           \
+            if (eflag) energy = red_acc[6][tid];                            \
+          if (vflag)                                                        \
+            for (int r = 0; r < 6; r++) virial[r] = red_acc[r][tid];        \
+        } else {                                                            \
+          if (eflag) energy = (acctyp)0;                                    \
+          if (vflag) for (int r = 0; r < 6; r++) virial[r] = (acctyp)0;     \
+        }                                                                   \
+      }                                                                     \
+                                                                            \
+      if (bnum == 0) {                                                      \
+        int ei=BLOCK_ID_X;                                                  \
+        if (eflag) {                                                        \
+          simd_reduce_add1(vwidth, energy);                                 \
+          if (tid==0) {                                                     \
+            engv[ei]+=energy*(acctyp)0.5;                                   \
+            ei+=ev_stride;                                                  \
+          }                                                                 \
+        }                                                                   \
+        if (vflag) {                                                        \
+          simd_reduce_arr(6, vwidth, virial);                               \
+          if (tid==0) {                                                     \
+            for (int r=0; r<6; r++) {                                       \
+              engv[ei]+=virial[r]*(acctyp)0.5;                              \
+              ei+=ev_stride;                                                \
+            }                                                               \
+          }                                                                 \
+        }                                                                   \
+      }                                                                     \
+    } else if (offset==0 && ii<inum) {                                      \
+      int ei=ii;                                                            \
+      if (eflag) {                                                          \
+        engv[ei]+=energy*(acctyp)0.5;                                       \
+        ei+=inum;                                                           \
+      }                                                                     \
+      if (vflag) {                                                          \
+        for (int i=0; i<6; i++) {                                           \
+          engv[ei]+=virial[i]*(acctyp)0.5;                                  \
+          ei+=inum;                                                         \
+        }                                                                   \
+      }                                                                     \
+    }                                                                       \
+  }
+
+#else
+
+#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom,       \
+                        offset, eflag, vflag, ans, engv, ev_stride)         \
+  if (t_per_atom>1)                                                         \
+    simd_reduce_add3(t_per_atom, f.x, f.y, f.z);                            \
+  if (offset==0 && ii<inum) {                                               \
     acctyp4 old=ans[ii];                                                    \
     old.x+=f.x;                                                             \
     old.y+=f.y;                                                             \
@@ -155,63 +216,68 @@ _texture( ts5_tex,int4);
     ans[ii]=old;                                                            \
   }
 
-#define acc_zeta(z, tid, t_per_atom, offset)                                \
-  if (t_per_atom>1) {                                                       \
-    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-      z += shfl_xor(z, s, t_per_atom);                                      \
-    }                                                                       \
-  }
+#endif
+#endif
 
+#ifdef LAL_SIMD_IP_SYNC
+#define t_per_atom t_per_atom_in
+#else
+#define t_per_atom 1
 #endif
 
 __kernel void k_tersoff_short_nbor(const __global numtyp4 *restrict x_,
-                                   const __global int * dev_nbor,
+                                   const __global numtyp *restrict cutsq_pair,
+                                   const int ntypes, __global int * dev_nbor,
                                    const __global int * dev_packed,
-                                   __global int * dev_short_nbor,
-                                   const numtyp _cutshortsq,
                                    const int inum, const int nbor_pitch,
-                                   const int t_per_atom) {
-  __local int n_stride;
-  int tid, ii, offset;
-  atom_info(t_per_atom,ii,tid,offset);
+                                   const int t_per_atom_in) {
+  const int ii=GLOBAL_ID_X;
+
+  #ifdef ONETYPE
+  const numtyp cutsq=cutsq_pair[ONETYPE];
+  #endif
 
   if (ii<inum) {
-    int nbor, nbor_end;
-    int i, numj;
-    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
-              n_stride,nbor_end,nbor);
+    const int i=dev_packed[ii];
+    int nbor=ii+nbor_pitch;
+    const int numj=dev_packed[nbor];
+    nbor+=nbor_pitch;
+    const int nbor_end=nbor+fast_mul(numj,nbor_pitch);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
+    #ifndef ONETYPE
+    const int itype=ix.w*ntypes;
+    #endif
+    int newj=0;
 
-    int ncount = 0;
-    int m = nbor;
-    dev_short_nbor[m] = 0;
-    int nbor_short = nbor+n_stride;
-
-    for ( ; nbor<nbor_end; nbor+=n_stride) {
-
-      int j=dev_packed[nbor];
-      int nj = j;
-      j &= NEIGHMASK;
+    __global int *out_list=dev_nbor+2*nbor_pitch+ii*t_per_atom;
+    const int out_stride=nbor_pitch*t_per_atom-t_per_atom;
 
+    for ( ; nbor<nbor_end; nbor+=nbor_pitch) {
+      int sj=dev_packed[nbor];
+      int j = sj & NEIGHMASK;
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
 
+      #ifndef ONETYPE
+      const int mtype=jx.w+itype;
+      const numtyp cutsq=cutsq_pair[mtype];
+      #endif
+
       // Compute r12
       numtyp delx = ix.x-jx.x;
       numtyp dely = ix.y-jx.y;
       numtyp delz = ix.z-jx.z;
       numtyp rsq = delx*delx+dely*dely+delz*delz;
 
-      if (rsq<_cutshortsq) {
-        dev_short_nbor[nbor_short] = nj;
-        nbor_short += n_stride;
-        ncount++;
+      if (rsq<cutsq) {
+        *out_list=sj;
+        out_list++;
+        newj++;
+        if ((newj & (t_per_atom-1))==0)
+          out_list+=out_stride;
       }
     } // for nbor
-
-    // store the number of neighbors for each thread
-    dev_short_nbor[m] = ncount;
-
+    dev_nbor[ii+nbor_pitch]=newj;
   } // if ii
 }
 
@@ -224,74 +290,84 @@ __kernel void k_tersoff_short_nbor(const __global numtyp4 *restrict x_,
 
 __kernel void k_tersoff_zeta(const __global numtyp4 *restrict x_,
                              const __global numtyp4 *restrict ts1_in,
-                             const __global numtyp4 *restrict ts2_in,
                              const __global numtyp4 *restrict ts3_in,
                              const __global numtyp4 *restrict ts4_in,
                              const __global numtyp4 *restrict ts5_in,
-                             const __global numtyp *restrict cutsq,
                              const __global int *restrict map,
                              const __global int *restrict elem2param,
                              const int nelements, const int nparams,
-                             __global acctyp4 * zetaij,
+                             __global acctyp2 * zetaij,
+                             __global acctyp * zetaij_eng,
                              const __global int * dev_nbor,
-                             const __global int * dev_packed,
-                             const __global int * dev_short_nbor,
                              const int eflag, const int inum,
-                             const int nbor_pitch, const int t_per_atom) {
-  __local int tpa_sq,n_stride;
-  tpa_sq = fast_mul(t_per_atom,t_per_atom);
+                             const int nbor_pitch, const int t_per_atom_in) {
+  const int tpa_sq = fast_mul(t_per_atom,t_per_atom);
 
-  int tid, ii, offset;
+  int tid, ii, offset,n_stride;
   atom_info(tpa_sq,ii,tid,offset);
 
+  local_allocate_acc_zeta();
+
+  #ifndef ONETYPE
   // must be increased if there will be more than 3 elements in the future.
   __local numtyp4 ts1[SHARED_SIZE];
-  __local numtyp4 ts2[SHARED_SIZE];
   __local numtyp4 ts3[SHARED_SIZE];
   __local numtyp4 ts4[SHARED_SIZE];
   __local numtyp4 ts5[SHARED_SIZE];
   if (tid<nparams) {
     ts1[tid]=ts1_in[tid];
-    ts2[tid]=ts2_in[tid];
     ts3[tid]=ts3_in[tid];
     ts4[tid]=ts4_in[tid];
     ts5[tid]=ts5_in[tid];
   }
+  __syncthreads();
+  #else
+  const numtyp ijkparam_lam3 = ts1_in[ONETYPE3].x;
+  const int ijkparam_powermint = SPQ; // ts1_in[ONETYPE3].y;
+  const numtyp ijkparam_bigr = ts1_in[ONETYPE3].z;
+  const numtyp ijkparam_bigd = ts1_in[ONETYPE3].w;
+  const numtyp ijkparam_c = ts4_in[ONETYPE3].x;
+  const numtyp ijkparam_d = ts4_in[ONETYPE3].y;
+  const numtyp ijkparam_h =  ts4_in[ONETYPE3].z;
+  const numtyp ijkparam_gamma =  ts4_in[ONETYPE3].w;
+  const numtyp ijparam_c1 = ts3_in[ONETYPE3].x;
+  const numtyp ijparam_c2 = ts3_in[ONETYPE3].y;
+  const numtyp ijparam_c3 = ts3_in[ONETYPE3].z;
+  const numtyp ijparam_c4 = ts3_in[ONETYPE3].w;
+  const numtyp ijparam_beta = ts5_in[ONETYPE3].x;
+  const numtyp ijparam_powern = ts5_in[ONETYPE3].y;
+  const numtyp ijparam_lam2 = ts5_in[ONETYPE3].z;
+  const numtyp ijparam_bigb = ts5_in[ONETYPE3].w;
+  #endif
 
   acctyp z = (acctyp)0;
 
-  __syncthreads();
-
   if (ii<inum) {
     int nbor_j, nbor_end, i, numj;
-    const __global int* nbor_mem=dev_packed;
     int offset_j=offset/t_per_atom;
-    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
-              n_stride,nbor_end,nbor_j);
+    nbor_info_p(dev_nbor,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
+                n_stride,nbor_end,nbor_j);
     int offset_k=tid & (t_per_atom-1);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
+    #ifndef ONETYPE
     int itype=ix.w;
     itype=map[itype];
+    #endif
 
-    // recalculate numj and nbor_end for use of the short nbor list
-    if (dev_packed==dev_nbor) {
-      numj = dev_short_nbor[nbor_j];
-      nbor_j += n_stride;
-      nbor_end = nbor_j+fast_mul(numj,n_stride);
-      nbor_mem = dev_short_nbor;
-    }
     int nborj_start = nbor_j;
 
     for ( ; nbor_j<nbor_end; nbor_j+=n_stride) {
 
-      int j=nbor_mem[nbor_j];
+      int j=dev_nbor[nbor_j];
       j &= NEIGHMASK;
 
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
+      #ifndef ONETYPE
       int jtype=jx.w;
       jtype=map[jtype];
       int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype];
+      #endif
 
       // Compute rij
       numtyp4 delr1, delr2;
@@ -299,151 +375,143 @@ __kernel void k_tersoff_zeta(const __global numtyp4 *restrict x_,
       delr1.y = jx.y-ix.y;
       delr1.z = jx.z-ix.z;
       numtyp rsq1 = delr1.x*delr1.x+delr1.y*delr1.y+delr1.z*delr1.z;
+      const numtyp r1 = ucl_sqrt(rsq1);
 
       // compute zeta_ij
       z = (acctyp)0;
 
       int nbor_k = nborj_start-offset_j+offset_k;
-      int k_end = nbor_end;
-      if (dev_packed==dev_nbor) {
-        int numk = dev_short_nbor[nbor_k-n_stride];
-        k_end = nbor_k+fast_mul(numk,n_stride);
-      }
-
-      for ( ; nbor_k < k_end; nbor_k+=n_stride) {
-        int k=nbor_mem[nbor_k];
+      for ( ; nbor_k < nbor_end; nbor_k+=n_stride) {
+        int k=dev_nbor[nbor_k];
         k &= NEIGHMASK;
 
         if (k == j) continue;
 
         numtyp4 kx; fetch4(kx,k,pos_tex); //x_[k];
         int ktype=kx.w;
+        #ifndef ONETYPE
         ktype=map[ktype];
-        int ijkparam=elem2param[itype*nelements*nelements+jtype*nelements+ktype];
-
+        int ijkparam=elem2param[itype*nelements*nelements+jtype*nelements+
+                                ktype];
+        #endif
         // Compute rik
         delr2.x = kx.x-ix.x;
         delr2.y = kx.y-ix.y;
         delr2.z = kx.z-ix.z;
         numtyp rsq2 = delr2.x*delr2.x+delr2.y*delr2.y+delr2.z*delr2.z;
 
-        if (rsq2 > cutsq[ijkparam]) continue;
-
-        numtyp4 ts1_ijkparam = ts1[ijkparam]; //fetch4(ts1_ijkparam,ijkparam,ts1_tex);
-        numtyp ijkparam_lam3 = ts1_ijkparam.z;
-        numtyp ijkparam_powermint = ts1_ijkparam.w;
-        numtyp4 ts2_ijkparam = ts2[ijkparam]; //fetch4(ts2_ijkparam,ijkparam,ts2_tex);
-        numtyp ijkparam_bigr = ts2_ijkparam.z;
-        numtyp ijkparam_bigd = ts2_ijkparam.w;
-        numtyp4 ts4_ijkparam = ts4[ijkparam]; //fetch4(ts4_ijkparam,ijkparam,ts4_tex);
-        numtyp ijkparam_c = ts4_ijkparam.x;
-        numtyp ijkparam_d = ts4_ijkparam.y;
-        numtyp ijkparam_h = ts4_ijkparam.z;
-        numtyp ijkparam_gamma = ts4_ijkparam.w;
-        z += zeta(ijkparam_powermint, ijkparam_lam3, ijkparam_bigr, ijkparam_bigd,
-                  ijkparam_c, ijkparam_d, ijkparam_h, ijkparam_gamma,
-                  rsq1, rsq2, delr1, delr2);
+        #ifndef ONETYPE
+        const numtyp4 ts1_ijkparam = ts1[ijkparam];
+        const numtyp ijkparam_lam3 = ts1_ijkparam.x;
+        const int ijkparam_powermint = ts1_ijkparam.y;
+        const numtyp ijkparam_bigr = ts1_ijkparam.z;
+        const numtyp ijkparam_bigd = ts1_ijkparam.w;
+        const numtyp4 ts4_ijkparam = ts4[ijkparam];
+        const numtyp ijkparam_c = ts4_ijkparam.x;
+        const numtyp ijkparam_d = ts4_ijkparam.y;
+        const numtyp ijkparam_h = ts4_ijkparam.z;
+        const numtyp ijkparam_gamma = ts4_ijkparam.w;
+        #endif
+        z += zeta(ijkparam_powermint, ijkparam_lam3, ijkparam_bigr,
+                  ijkparam_bigd, ijkparam_c, ijkparam_d, ijkparam_h,
+                  ijkparam_gamma, r1, rsq2, delr1, delr2);
       }
 
-      // idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor
-      int idx = nbor_j;
-      if (dev_packed==dev_nbor) idx -= n_stride;
       acc_zeta(z, tid, t_per_atom, offset_k);
 
-      numtyp4 ts1_ijparam = ts1[ijparam]; //fetch4(ts1_ijparam,ijparam,ts1_tex);
-      numtyp ijparam_lam2 = ts1_ijparam.y;
-      numtyp4 ts2_ijparam = ts2[ijparam]; //fetch4(ts2_ijparam,ijparam,ts2_tex);
-      numtyp ijparam_bigb = ts2_ijparam.y;
-      numtyp ijparam_bigr = ts2_ijparam.z;
-      numtyp ijparam_bigd = ts2_ijparam.w;
-      numtyp4 ts3_ijparam = ts3[ijparam]; //fetch4(ts3_ijparam,ijparam,ts3_tex);
-      numtyp ijparam_c1 = ts3_ijparam.x;
-      numtyp ijparam_c2 = ts3_ijparam.y;
-      numtyp ijparam_c3 = ts3_ijparam.z;
-      numtyp ijparam_c4 = ts3_ijparam.w;
-      numtyp4 ts5_ijparam = ts5[ijparam]; //fetch4(ts5_ijparam,ijparam,ts5_tex);
-      numtyp ijparam_beta = ts5_ijparam.x;
-      numtyp ijparam_powern = ts5_ijparam.y;
+      #ifndef ONETYPE
+      const numtyp ijparam_bigr = ts1[ijparam].z;
+      const numtyp ijparam_bigd = ts1[ijparam].w;
+      const numtyp4 ts3_ijparam = ts3[ijparam];
+      const numtyp ijparam_c1 = ts3_ijparam.x;
+      const numtyp ijparam_c2 = ts3_ijparam.y;
+      const numtyp ijparam_c3 = ts3_ijparam.z;
+      const numtyp ijparam_c4 = ts3_ijparam.w;
+      const numtyp4 ts5_ijparam = ts5[ijparam];
+      const numtyp ijparam_beta = ts5_ijparam.x;
+      const numtyp ijparam_powern = ts5_ijparam.y;
+      const numtyp ijparam_lam2 = ts5_ijparam.z;
+      const numtyp ijparam_bigb = ts5_ijparam.w;
+      #else
+      const numtyp ijparam_bigr = ijkparam_bigr;
+      const numtyp ijparam_bigd = ijkparam_bigd;
+      #endif
 
       if (offset_k == 0) {
         numtyp fpfeng[4];
         force_zeta(ijparam_bigb, ijparam_bigr, ijparam_bigd, ijparam_lam2,
-                   ijparam_beta, ijparam_powern, ijparam_c1, ijparam_c2, ijparam_c3,
-                   ijparam_c4, rsq1, z, eflag, fpfeng);
-        acctyp4 zij;
+                   ijparam_beta, ijparam_powern, ijparam_c1, ijparam_c2,
+                   ijparam_c3, ijparam_c4, r1, z, eflag, fpfeng);
+        acctyp2 zij;
         zij.x = fpfeng[0];
         zij.y = fpfeng[1];
-        zij.z = fpfeng[2];
-        zij.w = z;
-        zetaij[idx] = zij;
+        zetaij[nbor_j-2*nbor_pitch] = zij;
+        if (EVFLAG && eflag) zetaij_eng[nbor_j-2*nbor_pitch] = fpfeng[2];
       }
-
     } // for nbor
   } // if ii
 }
 
 __kernel void k_tersoff_repulsive(const __global numtyp4 *restrict x_,
-                                  const __global numtyp4 *restrict ts1_in,
                                   const __global numtyp4 *restrict ts2_in,
-                                  const __global numtyp *restrict cutsq,
                                   const __global int *restrict map,
                                   const __global int *restrict elem2param,
                                   const int nelements, const int nparams,
                                   const __global int * dev_nbor,
-                                  const __global int * dev_packed,
-                                  const __global int * dev_short_nbor,
                                   __global acctyp4 *restrict ans,
                                   __global acctyp *restrict engv,
                                   const int eflag, const int vflag,
                                   const int inum, const int nbor_pitch,
-                                  const int t_per_atom) {
-  __local int n_stride;
-  int tid, ii, offset;
+                                  const int t_per_atom_in,
+                                  const int ev_stride) {
+  int tid, ii, offset, n_stride;
   atom_info(t_per_atom,ii,tid,offset);
 
-  __local numtyp4 ts1[SHARED_SIZE];
+  local_allocate_store_pair();
+
+  #ifndef ONETYPE
   __local numtyp4 ts2[SHARED_SIZE];
   if (tid<nparams) {
-    ts1[tid]=ts1_in[tid];
     ts2[tid]=ts2_in[tid];
   }
+  __syncthreads();
+  #else
+  const numtyp ijparam_biga = ts2_in[ONETYPE3].x;
+  const numtyp ijparam_lam1 = ts2_in[ONETYPE3].y;
+  const numtyp ijparam_bigr = ts2_in[ONETYPE3].z;
+  const numtyp ijparam_bigd = ts2_in[ONETYPE3].w;
+  #endif
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
-
-  __syncthreads();
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end, i, numj;
-    const __global int* nbor_mem=dev_packed;
-    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
-              n_stride,nbor_end,nbor);
+    nbor_info_p(dev_nbor,nbor_pitch,t_per_atom,ii,offset,i,numj,
+                n_stride,nbor_end,nbor);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
+    #ifndef ONETYPE
     int itype=ix.w;
     itype=map[itype];
-
-    // recalculate numj and nbor_end for use of the short nbor list
-    if (dev_packed==dev_nbor) {
-      numj = dev_short_nbor[nbor];
-      nbor += n_stride;
-      nbor_end = nbor+fast_mul(numj,n_stride);
-      nbor_mem = dev_short_nbor;
-    }
+    #endif
 
     for ( ; nbor<nbor_end; nbor+=n_stride) {
 
-      int j=nbor_mem[nbor];
+      int j=dev_nbor[nbor];
       j &= NEIGHMASK;
 
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
+      #ifndef ONETYPE
       int jtype=jx.w;
       jtype=map[jtype];
       int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype];
+      #endif
 
       // Compute r12
 
@@ -452,14 +520,15 @@ __kernel void k_tersoff_repulsive(const __global numtyp4 *restrict x_,
       numtyp delz = ix.z-jx.z;
       numtyp rsq = delx*delx+dely*dely+delz*delz;
 
-      if (rsq >= cutsq[ijparam]) continue;
+      #ifndef ONETYPE
+      numtyp4 ts2_ijparam = ts2[ijparam];
+      const numtyp ijparam_biga = ts2_ijparam.x;
+      const numtyp ijparam_lam1 = ts2_ijparam.y;
+      const numtyp ijparam_bigr = ts2_ijparam.z;
+      const numtyp ijparam_bigd = ts2_ijparam.w;
+      #endif
 
       numtyp feng[2];
-      numtyp ijparam_lam1 = ts1[ijparam].x;
-      numtyp4 ts2_ijparam = ts2[ijparam];
-      numtyp ijparam_biga = ts2_ijparam.x;
-      numtyp ijparam_bigr = ts2_ijparam.z;
-      numtyp ijparam_bigd = ts2_ijparam.w;
 
       repulsive(ijparam_bigr, ijparam_bigd, ijparam_lam1, ijparam_biga,
                 rsq, eflag, feng);
@@ -469,9 +538,9 @@ __kernel void k_tersoff_repulsive(const __global numtyp4 *restrict x_,
       f.y+=dely*force;
       f.z+=delz*force;
 
-      if (eflag>0)
+      if (EVFLAG && eflag)
         energy+=feng[1];
-      if (vflag>0) {
+      if (EVFLAG && vflag) {
         virial[0] += delx*delx*force;
         virial[1] += dely*dely*force;
         virial[2] += delz*delz*force;
@@ -480,86 +549,85 @@ __kernel void k_tersoff_repulsive(const __global numtyp4 *restrict x_,
         virial[5] += dely*delz*force;
       }
     } // for nbor
-
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
-
+  store_answers_p(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                  ans,engv,ev_stride);
 }
 
 __kernel void k_tersoff_three_center(const __global numtyp4 *restrict x_,
                                      const __global numtyp4 *restrict ts1_in,
-                                     const __global numtyp4 *restrict ts2_in,
                                      const __global numtyp4 *restrict ts4_in,
-                                     const __global numtyp *restrict cutsq,
                                      const __global int *restrict map,
                                      const __global int *restrict elem2param,
                                      const int nelements, const int nparams,
-                                     const __global acctyp4 *restrict zetaij,
+                                     const __global acctyp2 *restrict zetaij,
+                                     const __global acctyp *restrict zetaij_e,
                                      const __global int * dev_nbor,
-                                     const __global int * dev_packed,
-                                     const __global int * dev_short_nbor,
                                      __global acctyp4 *restrict ans,
                                      __global acctyp *restrict engv,
                                      const int eflag, const int vflag,
                                      const int inum,  const int nbor_pitch,
-                                     const int t_per_atom, const int evatom) {
-  __local int tpa_sq, n_stride;
-  tpa_sq=fast_mul(t_per_atom,t_per_atom);
-  numtyp lam3, powermint, bigr, bigd, c, d, h, gamma;
+                                     const int t_per_atom_in,
+                                      const int evatom) {
+  const int tpa_sq=fast_mul(t_per_atom,t_per_atom);
 
-  int tid, ii, offset;
+  int tid, ii, offset, n_stride;
   atom_info(tpa_sq,ii,tid,offset); // offset ranges from 0 to tpa_sq-1
 
+  local_allocate_store_three();
+
+  #ifndef ONETYPE
   __local numtyp4 ts1[SHARED_SIZE];
-  __local numtyp4 ts2[SHARED_SIZE];
   __local numtyp4 ts4[SHARED_SIZE];
   if (tid<nparams) {
     ts1[tid]=ts1_in[tid];
-    ts2[tid]=ts2_in[tid];
     ts4[tid]=ts4_in[tid];
   }
+  __syncthreads();
+  #else
+  const numtyp lam3 = ts1_in[ONETYPE3].x;
+  const int powermint = SPQ; // ts1_in[ONETYPE3].y;
+  const numtyp bigr = ts1_in[ONETYPE3].z;
+  const numtyp bigd = ts1_in[ONETYPE3].w;
+  const numtyp c = ts4_in[ONETYPE3].x;
+  const numtyp d = ts4_in[ONETYPE3].y;
+  const numtyp h = ts4_in[ONETYPE3].z;
+  const numtyp gamma = ts4_in[ONETYPE3].w;
+  #endif
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
   numtyp tpainv = ucl_recip((numtyp)t_per_atom);
 
-  __syncthreads();
-
   if (ii<inum) {
     int i, numj, nbor_j, nbor_end;
-    const __global int* nbor_mem=dev_packed;
     int offset_j=offset/t_per_atom;
-    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
-              n_stride,nbor_end,nbor_j);
+    nbor_info_p(dev_nbor,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
+                n_stride,nbor_end,nbor_j);
     int offset_k=tid & (t_per_atom-1);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
+    #ifndef ONETYPE
     int itype=ix.w;
     itype=map[itype];
+    #endif
 
-    // recalculate numj and nbor_end for use of the short nbor list
-    if (dev_packed==dev_nbor) {
-      numj = dev_short_nbor[nbor_j];
-      nbor_j += n_stride;
-      nbor_end = nbor_j+fast_mul(numj,n_stride);
-      nbor_mem = dev_short_nbor;
-    }
     int nborj_start = nbor_j;
-
     for ( ; nbor_j<nbor_end; nbor_j+=n_stride) {
 
-      int j=nbor_mem[nbor_j];
+      int j=dev_nbor[nbor_j];
       j &= NEIGHMASK;
 
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
+      #ifndef ONETYPE
       int jtype=jx.w;
       jtype=map[jtype];
-      int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype];
+      #endif
 
       // Compute r12
       numtyp delr1[3];
@@ -567,26 +635,22 @@ __kernel void k_tersoff_three_center(const __global numtyp4 *restrict x_,
       delr1[1] = jx.y-ix.y;
       delr1[2] = jx.z-ix.z;
       numtyp rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2];
-      if (rsq1 >= cutsq[ijparam]) continue;
 
       numtyp r1 = ucl_sqrt(rsq1);
       numtyp r1inv = ucl_rsqrt(rsq1);
 
       // look up for zeta_ij
-      // idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor
-      int idx = nbor_j;
-      if (dev_packed==dev_nbor) idx -= n_stride;
-      acctyp4 zeta_ij = zetaij[idx]; // fetch(zeta_ij,idx,zeta_tex);
+      acctyp2 zeta_ij = zetaij[nbor_j-2*nbor_pitch];
       numtyp force = zeta_ij.x*tpainv;
       numtyp prefactor = zeta_ij.y;
       f.x += delr1[0]*force;
       f.y += delr1[1]*force;
       f.z += delr1[2]*force;
 
-      if (eflag>0) {
-        energy+=zeta_ij.z*tpainv;
+      if (EVFLAG && eflag) {
+        energy+=zetaij_e[nbor_j-2*nbor_pitch]*tpainv;
       }
-      if (vflag>0) {
+      if (EVFLAG && vflag) {
         numtyp mforce = -force;
         virial[0] += delr1[0]*delr1[0]*mforce;
         virial[1] += delr1[1]*delr1[1]*mforce;
@@ -597,48 +661,45 @@ __kernel void k_tersoff_three_center(const __global numtyp4 *restrict x_,
       }
 
       int nbor_k = nborj_start-offset_j+offset_k;
-      int k_end = nbor_end;
-      if (dev_packed==dev_nbor) {
-        int numk = dev_short_nbor[nbor_k-n_stride];
-        k_end = nbor_k+fast_mul(numk,n_stride);
-      }
-
-      for ( ; nbor_k<k_end; nbor_k+=n_stride) {
-        int k=nbor_mem[nbor_k];
+      for ( ; nbor_k<nbor_end; nbor_k+=n_stride) {
+        int k=dev_nbor[nbor_k];
         k &= NEIGHMASK;
 
         if (j == k) continue;
 
         numtyp4 kx; fetch4(kx,k,pos_tex);
+        #ifndef ONETYPE
         int ktype=kx.w;
         ktype=map[ktype];
-        int ijkparam=elem2param[itype*nelements*nelements+jtype*nelements+ktype];
+        int ijkparam=elem2param[itype*nelements*nelements+jtype*nelements+
+                                ktype];
+        #endif
 
         numtyp delr2[3];
         delr2[0] = kx.x-ix.x;
         delr2[1] = kx.y-ix.y;
         delr2[2] = kx.z-ix.z;
-        numtyp rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
+        numtyp rsq2 = delr2[0]*delr2[0]+delr2[1]*delr2[1]+delr2[2]*delr2[2];
 
-        if (rsq2 > cutsq[ijkparam]) continue;
+        #ifndef ONETYPE
+        const numtyp4 ts1_ijkparam = ts1[ijkparam];
+        const numtyp lam3 = ts1_ijkparam.x;
+        const int powermint = ts1_ijkparam.y;
+        const numtyp bigr = ts1_ijkparam.z;
+        const numtyp bigd = ts1_ijkparam.w;
+        const numtyp4 ts4_ijkparam = ts4[ijkparam];
+        const numtyp c = ts4_ijkparam.x;
+        const numtyp d = ts4_ijkparam.y;
+        const numtyp h = ts4_ijkparam.z;
+        const numtyp gamma = ts4_ijkparam.w;
+        #endif
         numtyp r2 = ucl_sqrt(rsq2);
         numtyp r2inv = ucl_rsqrt(rsq2);
 
         numtyp fi[3], fj[3], fk[3];
-        numtyp4 ts1_ijkparam = ts1[ijkparam]; //fetch4(ts1_ijkparam,ijkparam,ts1_tex);
-        lam3 = ts1_ijkparam.z;
-        powermint = ts1_ijkparam.w;
-        numtyp4 ts2_ijkparam = ts2[ijkparam]; //fetch4(ts2_ijkparam,ijkparam,ts2_tex);
-        bigr = ts2_ijkparam.z;
-        bigd = ts2_ijkparam.w;
-        numtyp4 ts4_ijkparam = ts4[ijkparam]; //fetch4(ts4_ijkparam,ijkparam,ts4_tex);
-        c = ts4_ijkparam.x;
-        d = ts4_ijkparam.y;
-        h = ts4_ijkparam.z;
-        gamma = ts4_ijkparam.w;
-        if (vflag>0)
-          attractive(bigr, bigd, powermint, lam3, c, d, h, gamma,
-                     prefactor, r1, r1inv, r2, r2inv, delr1, delr2, fi, fj, fk);
+        if (EVFLAG && vflag)
+          attractive(bigr, bigd, powermint, lam3, c, d, h, gamma, prefactor,
+                     r1, r1inv, r2, r2inv, delr1, delr2, fi, fj, fk);
         else
           attractive_fi(bigr, bigd, powermint, lam3, c, d, h, gamma,
                         prefactor, r1, r1inv, r2, r2inv, delr1, delr2, fi);
@@ -646,7 +707,7 @@ __kernel void k_tersoff_three_center(const __global numtyp4 *restrict x_,
         f.y += fi[1];
         f.z += fi[2];
 
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           acctyp v[6];
           numtyp pre = (numtyp)2.0;
           if (evatom==1) pre = TWOTHIRD;
@@ -662,87 +723,90 @@ __kernel void k_tersoff_three_center(const __global numtyp4 *restrict x_,
         }
       } // nbor_k
     } // for nbor_j
-
-    store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,
-                     offset,eflag,vflag,ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,tpa_sq,
+                offset,eflag,vflag,ans,engv);
 }
 
 __kernel void k_tersoff_three_end(const __global numtyp4 *restrict x_,
                                   const __global numtyp4 *restrict ts1_in,
-                                  const __global numtyp4 *restrict ts2_in,
                                   const __global numtyp4 *restrict ts4_in,
-                                  const __global numtyp *restrict cutsq,
                                   const __global int *restrict map,
                                   const __global int *restrict elem2param,
                                   const int nelements, const int nparams,
-                                  const __global acctyp4 *restrict zetaij,
+                                  const __global acctyp2 *restrict zetaij,
+                                  const __global acctyp *restrict zetaij_e,
                                   const __global int * dev_nbor,
-                                  const __global int * dev_packed,
                                   const __global int * dev_ilist,
-                                  const __global int * dev_short_nbor,
                                   __global acctyp4 *restrict ans,
                                   __global acctyp *restrict engv,
                                   const int eflag, const int vflag,
                                   const int inum,  const int nbor_pitch,
-                                  const int t_per_atom, const int gpu_nbor) {
-  __local int tpa_sq, n_stride;
-  tpa_sq=fast_mul(t_per_atom,t_per_atom);
-  numtyp lam3, powermint, bigr, bigd, c, d, h, gamma;
+                                  const int t_per_atom_in,
+                                  const int gpu_nbor) {
+  const int tpa_sq=fast_mul(t_per_atom,t_per_atom);
 
-  int tid, ii, offset;
+  int tid, ii, offset, n_stride;
   atom_info(tpa_sq,ii,tid,offset);
 
+  local_allocate_store_three();
+
+  #ifndef ONETYPE
   __local numtyp4 ts1[SHARED_SIZE];
-  __local numtyp4 ts2[SHARED_SIZE];
   __local numtyp4 ts4[SHARED_SIZE];
   if (tid<nparams) {
     ts1[tid]=ts1_in[tid];
-    ts2[tid]=ts2_in[tid];
     ts4[tid]=ts4_in[tid];
   }
+  __syncthreads();
+  #else
+  const numtyp lam3 = ts1_in[ONETYPE3].x;
+  const int powermint = SPQ; //ts1_in[ONETYPE3].y;
+  const numtyp bigr = ts1_in[ONETYPE3].z;
+  const numtyp bigd = ts1_in[ONETYPE3].w;
+  const numtyp c = ts4_in[ONETYPE3].x;
+  const numtyp d = ts4_in[ONETYPE3].y;
+  const numtyp h = ts4_in[ONETYPE3].z;
+  const numtyp gamma = ts4_in[ONETYPE3].w;
+  #endif
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
-  __local int ijnum_shared[BLOCK_PAIR];
-
-  __syncthreads();
+  #ifdef LAL_SIMD_IP_SYNC
+  __local int localk[BLOCK_PAIR];
+  #endif
 
   if (ii<inum) {
     int i, numj, nbor_j, nbor_end, k_end;
-    const __global int* nbor_mem=dev_packed;
     int offset_j=offset/t_per_atom;
-    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
-              n_stride,nbor_end,nbor_j);
+    nbor_info_p(dev_nbor,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
+                n_stride,nbor_end,nbor_j);
     int offset_k=tid & (t_per_atom-1);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
+    #ifndef ONETYPE
     int itype=ix.w;
     itype=map[itype];
+    #endif
 
     numtyp tpainv = ucl_recip((numtyp)t_per_atom);
 
-    // recalculate numj and nbor_end for use of the short nbor list
-    if (dev_packed==dev_nbor) {
-      numj = dev_short_nbor[nbor_j];
-      nbor_j += n_stride;
-      nbor_end = nbor_j+fast_mul(numj,n_stride);
-      nbor_mem = dev_short_nbor;
-    }
-
     for ( ; nbor_j<nbor_end; nbor_j+=n_stride) {
 
-      int j=nbor_mem[nbor_j];
+      int j=dev_nbor[nbor_j];
       j &= NEIGHMASK;
 
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
+      #ifndef ONETYPE
       int jtype=jx.w;
       jtype=map[jtype];
+      #endif
 
       // Compute r12
       numtyp delr1[3];
@@ -756,62 +820,52 @@ __kernel void k_tersoff_three_end(const __global numtyp4 *restrict x_,
       mdelr1[1] = -delr1[1];
       mdelr1[2] = -delr1[2];
 
-      int nbor_k,numk;
-      if (dev_nbor==dev_packed) {
-        if (gpu_nbor) nbor_k=j+nbor_pitch;
-        else nbor_k=dev_ilist[j]+nbor_pitch;
-        numk=dev_nbor[nbor_k];
-        nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
-        k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk & (t_per_atom-1));
-        nbor_k+=offset_k;
-      } else {
-        nbor_k=dev_ilist[j]+nbor_pitch;
-        numk=dev_nbor[nbor_k];
-        nbor_k+=nbor_pitch;
-        nbor_k=dev_nbor[nbor_k];
-        k_end=nbor_k+numk;
-        nbor_k+=offset_k;
-      }
+      int nbor_k;
+      if (gpu_nbor) nbor_k=j+nbor_pitch;
+      else nbor_k=dev_ilist[j]+nbor_pitch;
+      const int numk=dev_nbor[nbor_k];
+      nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
+      k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk & (t_per_atom-1));
+      nbor_k+=offset_k;
 
-      // recalculate numk and k_end for the use of short neighbor list
-      if (dev_packed==dev_nbor) {
-        numk = dev_short_nbor[nbor_k];
-        nbor_k += n_stride;
-        k_end = nbor_k+fast_mul(numk,n_stride);
-      }
       int nbork_start = nbor_k;
-
       // look up for zeta_ji: find i in the j's neighbor list
+      #ifdef LAL_SIMD_IP_SYNC
       int m = tid / t_per_atom;
-      int ijnum = -1;
+      #endif
+      int ijnum;
       for ( ; nbor_k<k_end; nbor_k+=n_stride) {
-        int k=nbor_mem[nbor_k];
+        int k=dev_nbor[nbor_k];
         k &= NEIGHMASK;
         if (k == i) {
+          #ifdef LAL_SIMD_IP_SYNC
+          localk[m] = nbor_k;
+          #else
           ijnum = nbor_k;
-          ijnum_shared[m] = ijnum;
+          #endif
           break;
         }
       }
 
       numtyp r1 = ucl_sqrt(rsq1);
       numtyp r1inv = ucl_rsqrt(rsq1);
-      if (ijnum < 0) ijnum = ijnum_shared[m];
+      #ifdef LAL_SIMD_IP_SYNC
+      // Due to conditional, only works on hardware w/out IP divergence in subg
+      simdsync();
+      ijnum = localk[m];
+      #endif
 
-      // idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor
-      int idx = ijnum;
-      if (dev_packed==dev_nbor) idx -= n_stride;
-      acctyp4 zeta_ji = zetaij[idx]; // fetch(zeta_ji,idx,zeta_tex);
+      acctyp2 zeta_ji = zetaij[ijnum-2*nbor_pitch];
       numtyp force = zeta_ji.x*tpainv;
       numtyp prefactor_ji = zeta_ji.y;
       f.x += delr1[0]*force;
       f.y += delr1[1]*force;
       f.z += delr1[2]*force;
 
-      if (eflag>0) {
-        energy+=zeta_ji.z*tpainv;
+      if (EVFLAG && eflag) {
+        energy+=zetaij_e[ijnum-2*nbor_pitch]*tpainv;
       }
-      if (vflag>0) {
+      if (EVFLAG && vflag) {
         numtyp mforce = -force;
         virial[0] += mdelr1[0]*mdelr1[0]*mforce;
         virial[1] += mdelr1[1]*mdelr1[1]*mforce;
@@ -823,62 +877,62 @@ __kernel void k_tersoff_three_end(const __global numtyp4 *restrict x_,
 
       // attractive forces
       for (nbor_k = nbork_start ; nbor_k<k_end; nbor_k+=n_stride) {
-        int k=nbor_mem[nbor_k];
+        int k=dev_nbor[nbor_k];
         k &= NEIGHMASK;
 
         if (k == i) continue;
 
         numtyp4 kx; fetch4(kx,k,pos_tex);
+        #ifndef ONETYPE
         int ktype=kx.w;
         ktype=map[ktype];
-        int jikparam=elem2param[jtype*nelements*nelements+itype*nelements+ktype];
+        int jikparam=elem2param[jtype*nelements*nelements+itype*nelements+
+                                ktype];
+        #endif
 
         numtyp delr2[3];
         delr2[0] = kx.x-jx.x;
         delr2[1] = kx.y-jx.y;
         delr2[2] = kx.z-jx.z;
-        numtyp rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
+        numtyp rsq2 = delr2[0]*delr2[0]+delr2[1]*delr2[1]+delr2[2]*delr2[2];
 
+        #ifndef ONETYPE
+        numtyp4 ts1_param = ts1[jikparam];
+        numtyp lam3 = ts1_param.x;
+        int powermint = ts1_param.y;
+        numtyp bigr = ts1_param.z;
+        numtyp bigd = ts1_param.w;
+        numtyp4 ts4_param = ts4[jikparam];
+        numtyp c = ts4_param.x;
+        numtyp d = ts4_param.y;
+        numtyp h = ts4_param.z;
+        numtyp gamma = ts4_param.w;
+        #endif
         numtyp r2 = ucl_sqrt(rsq2);
         numtyp r2inv = ucl_rsqrt(rsq2);
-        numtyp4 ts1_param, ts2_param, ts4_param;
         numtyp fi[3];
 
-        ts1_param = ts1[jikparam]; //fetch4(ts1_jikparam,jikparam,ts1_tex);
-        lam3 = ts1_param.z;
-        powermint = ts1_param.w;
-        ts2_param = ts2[jikparam]; //fetch4(ts2_jikparam,jikparam,ts2_tex);
-        bigr = ts2_param.z;
-        bigd = ts2_param.w;
-        ts4_param = ts4[jikparam]; //fetch4(ts4_jikparam,jikparam,ts4_tex);
-        c = ts4_param.x;
-        d = ts4_param.y;
-        h = ts4_param.z;
-        gamma = ts4_param.w;
         attractive_fj(bigr, bigd, powermint, lam3, c, d, h, gamma,
                       prefactor_ji, r1, r1inv, r2, r2inv, mdelr1, delr2, fi);
         f.x += fi[0];
         f.y += fi[1];
         f.z += fi[2];
 
-        // idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor
-        int idx = nbor_k;
-        if (dev_packed==dev_nbor) idx -= n_stride;
-
-        acctyp4 zeta_jk = zetaij[idx]; // fetch(zeta_jk,idx,zeta_tex);
-        numtyp prefactor_jk = zeta_jk.y;
-        int jkiparam=elem2param[jtype*nelements*nelements+ktype*nelements+itype];
-        ts1_param = ts1[jkiparam]; //fetch4(ts1_jkiparam,jkiparam,ts1_tex);
-        lam3 = ts1_param.z;
-        powermint = ts1_param.w;
-        ts2_param = ts2[jkiparam]; //fetch4(ts2_jkiparam,jkiparam,ts2_tex);
-        bigr = ts2_param.z;
-        bigd = ts2_param.w;
-        ts4_param = ts4[jkiparam]; //fetch4(ts4_jkiparam,jkiparam,ts4_tex);
+        numtyp prefactor_jk = zetaij[nbor_k-2*nbor_pitch].y;
+        #ifndef ONETYPE
+        int jkiparam=elem2param[jtype*nelements*nelements+ktype*nelements+
+                                itype];
+        ts1_param = ts1[jkiparam];
+        lam3 = ts1_param.x;
+        powermint = ts1_param.y;
+        bigr = ts1_param.z;
+        bigd = ts1_param.w;
+        ts4_param = ts4[jkiparam];
         c = ts4_param.x;
         d = ts4_param.y;
         h = ts4_param.z;
         gamma = ts4_param.w;
+        #endif
         attractive_fk(bigr, bigd, powermint, lam3, c, d, h, gamma,
                       prefactor_jk, r2, r2inv, r1, r1inv, delr2, mdelr1, fi);
         f.x += fi[0];
@@ -886,92 +940,94 @@ __kernel void k_tersoff_three_end(const __global numtyp4 *restrict x_,
         f.z += fi[2];
       } // for nbor_k
     } // for nbor_j
-
-    #ifdef THREE_CONCURRENT
-    store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset,
-                  eflag,vflag,ans,engv);
-    #else
-    store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset,
-                    eflag,vflag,ans,engv);
-    #endif
   } // if ii
+  #ifdef THREE_CONCURRENT
+  store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset,
+                eflag,vflag,ans,engv);
+  #else
+  store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset,
+                  eflag,vflag,ans,engv,NUM_BLOCKS_X);
+  #endif
 }
 
 __kernel void k_tersoff_three_end_vatom(const __global numtyp4 *restrict x_,
-                                        const __global numtyp4 *restrict ts1_in,
-                                        const __global numtyp4 *restrict ts2_in,
-                                        const __global numtyp4 *restrict ts4_in,
-                                        const __global numtyp *restrict cutsq,
-                                        const __global int *restrict map,
-                                        const __global int *restrict elem2param,
-                                        const int nelements, const int nparams,
-                                        const __global acctyp4 *restrict zetaij,
-                                        const __global int * dev_nbor,
-                                        const __global int * dev_packed,
-                                        const __global int * dev_ilist,
-                                        const __global int * dev_short_nbor,
-                                        __global acctyp4 *restrict ans,
-                                        __global acctyp *restrict engv,
-                                        const int eflag, const int vflag,
-                                        const int inum,  const int nbor_pitch,
-                                        const int t_per_atom, const int gpu_nbor) {
-  __local int tpa_sq, n_stride;
-  tpa_sq=fast_mul(t_per_atom,t_per_atom);
-  numtyp lam3, powermint, bigr, bigd, c, d, h, gamma;
+                                    const __global numtyp4 *restrict ts1_in,
+                                    const __global numtyp4 *restrict ts4_in,
+                                    const __global int *restrict map,
+                                    const __global int *restrict elem2param,
+                                    const int nelements, const int nparams,
+                                    const __global acctyp2 *restrict zetaij,
+                                    const __global acctyp *restrict zetaij_e,
+                                    const __global int * dev_nbor,
+                                    const __global int * dev_ilist,
+                                    __global acctyp4 *restrict ans,
+                                    __global acctyp *restrict engv,
+                                    const int eflag, const int vflag,
+                                    const int inum,  const int nbor_pitch,
+                                    const int t_per_atom_in,
+                                    const int gpu_nbor) {
+  const int tpa_sq=fast_mul(t_per_atom,t_per_atom);
 
-  int tid, ii, offset;
+  int tid, ii, offset, n_stride;
   atom_info(tpa_sq,ii,tid,offset);
 
+  local_allocate_store_three();
+
+  #ifndef ONETYPE
   __local numtyp4 ts1[SHARED_SIZE];
-  __local numtyp4 ts2[SHARED_SIZE];
   __local numtyp4 ts4[SHARED_SIZE];
   if (tid<nparams) {
     ts1[tid]=ts1_in[tid];
-    ts2[tid]=ts2_in[tid];
     ts4[tid]=ts4_in[tid];
   }
+  __syncthreads();
+  #else
+  const numtyp lam3 = ts1_in[ONETYPE3].x;
+  const int powermint = SPQ; //ts1_in[ONETYPE3].y;
+  const numtyp bigr = ts1_in[ONETYPE3].z;
+  const numtyp bigd = ts1_in[ONETYPE3].w;
+  const numtyp c = ts4_in[ONETYPE3].x;
+  const numtyp d = ts4_in[ONETYPE3].y;
+  const numtyp h = ts4_in[ONETYPE3].z;
+  const numtyp gamma = ts4_in[ONETYPE3].w;
+  #endif
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
-  __local int red_acc[BLOCK_PAIR];
-
-  __syncthreads();
+  #ifdef LAL_SIMD_IP_SYNC
+  __local int localk[BLOCK_PAIR];
+  #endif
 
   if (ii<inum) {
     int i, numj, nbor_j, nbor_end, k_end;
-    const __global int* nbor_mem = dev_packed;
     int offset_j=offset/t_per_atom;
-    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
-              n_stride,nbor_end,nbor_j);
+    nbor_info_p(dev_nbor,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
+                n_stride,nbor_end,nbor_j);
     int offset_k=tid & (t_per_atom-1);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
+    #ifndef ONETYPE
     int itype=ix.w;
     itype=map[itype];
+    #endif
 
     numtyp tpainv = ucl_recip((numtyp)t_per_atom);
 
-    // recalculate numj and nbor_end for use of the short nbor list
-    if (dev_packed==dev_nbor) {
-      numj = dev_short_nbor[nbor_j];
-      nbor_j += n_stride;
-      nbor_end = nbor_j+fast_mul(numj,n_stride);
-      nbor_mem = dev_short_nbor;
-    }
-
     for ( ; nbor_j<nbor_end; nbor_j+=n_stride) {
-
-      int j=nbor_mem[nbor_j];
+      int j=dev_nbor[nbor_j];
       j &= NEIGHMASK;
 
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
+      #ifndef ONETYPE
       int jtype=jx.w;
       jtype=map[jtype];
+      #endif
 
       // Compute r12
       numtyp delr1[3];
@@ -985,62 +1041,53 @@ __kernel void k_tersoff_three_end_vatom(const __global numtyp4 *restrict x_,
       mdelr1[1] = -delr1[1];
       mdelr1[2] = -delr1[2];
 
-      int nbor_k,numk;
-      if (dev_nbor==dev_packed) {
-        if (gpu_nbor) nbor_k=j+nbor_pitch;
-        else nbor_k=dev_ilist[j]+nbor_pitch;
-        numk=dev_nbor[nbor_k];
-        nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
-        k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk & (t_per_atom-1));
-        nbor_k+=offset_k;
-      } else {
-        nbor_k=dev_ilist[j]+nbor_pitch;
-        numk=dev_nbor[nbor_k];
-        nbor_k+=nbor_pitch;
-        nbor_k=dev_nbor[nbor_k];
-        k_end=nbor_k+numk;
-        nbor_k+=offset_k;
-      }
+      int nbor_k;
+      if (gpu_nbor) nbor_k=j+nbor_pitch;
+      else nbor_k=dev_ilist[j]+nbor_pitch;
+      const int numk=dev_nbor[nbor_k];
+      nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
+      k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk & (t_per_atom-1));
+      nbor_k+=offset_k;
 
-      // recalculate numk and k_end for the use of short neighbor list
-      if (dev_packed==dev_nbor) {
-        numk = dev_short_nbor[nbor_k];
-        nbor_k += n_stride;
-        k_end = nbor_k+fast_mul(numk,n_stride);
-      }
       int nbork_start = nbor_k;
 
       // look up for zeta_ji
+      #ifdef LAL_SIMD_IP_SYNC
       int m = tid / t_per_atom;
-      int ijnum = -1;
+      #endif
+      int ijnum;
       for ( ; nbor_k<k_end; nbor_k+=n_stride) {
-        int k=nbor_mem[nbor_k];
+        int k=dev_nbor[nbor_k];
         k &= NEIGHMASK;
         if (k == i) {
+          #ifdef LAL_SIMD_IP_SYNC
+          localk[m] = nbor_k;
+          #else
           ijnum = nbor_k;
-          red_acc[m] = ijnum;
+          #endif
           break;
         }
       }
 
       numtyp r1 = ucl_sqrt(rsq1);
       numtyp r1inv = ucl_rsqrt(rsq1);
-      if (ijnum < 0) ijnum = red_acc[m];
+      #ifdef LAL_SIMD_IP_SYNC
+      // Due to conditional, only works on hardware w/out IP divergence in subg
+      simdsync();
+      ijnum = localk[m];
+      #endif
 
-      // idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor
-      int idx = ijnum;
-      if (dev_packed==dev_nbor) idx -= n_stride;
-      acctyp4 zeta_ji = zetaij[idx]; //  fetch(zeta_ji,idx,zeta_tex);
+      acctyp2 zeta_ji = zetaij[ijnum-2*nbor_pitch];
       numtyp force = zeta_ji.x*tpainv;
       numtyp prefactor_ji = zeta_ji.y;
       f.x += delr1[0]*force;
       f.y += delr1[1]*force;
       f.z += delr1[2]*force;
 
-      if (eflag>0) {
-        energy+=zeta_ji.z*tpainv;
+      if (EVFLAG && eflag) {
+        energy+=zetaij_e[ijnum-2*nbor_pitch]*tpainv;
       }
-      if (vflag>0) {
+      if (EVFLAG && vflag) {
         numtyp mforce = -force;
         virial[0] += mdelr1[0]*mdelr1[0]*mforce;
         virial[1] += mdelr1[1]*mdelr1[1]*mforce;
@@ -1052,41 +1099,44 @@ __kernel void k_tersoff_three_end_vatom(const __global numtyp4 *restrict x_,
 
       // attractive forces
       for (nbor_k = nbork_start; nbor_k<k_end; nbor_k+=n_stride) {
-        int k=nbor_mem[nbor_k];
+        int k=dev_nbor[nbor_k];
         k &= NEIGHMASK;
 
         if (k == i) continue;
 
         numtyp4 kx; fetch4(kx,k,pos_tex);
+        #ifndef ONETYPE
         int ktype=kx.w;
         ktype=map[ktype];
-        int jikparam=elem2param[jtype*nelements*nelements+itype*nelements+ktype];
+        int jikparam=elem2param[jtype*nelements*nelements+itype*nelements+
+                                ktype];
+        #endif
 
         numtyp delr2[3];
         delr2[0] = kx.x-jx.x;
         delr2[1] = kx.y-jx.y;
         delr2[2] = kx.z-jx.z;
-        numtyp rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
+        numtyp rsq2 = delr2[0]*delr2[0]+delr2[1]*delr2[1]+delr2[2]*delr2[2];
+
+        #ifndef ONETYPE
+        numtyp4 ts1_param = ts1[jikparam];
+        numtyp lam3 = ts1_param.x;
+        int powermint = ts1_param.y;
+        numtyp bigr = ts1_param.z;
+        numtyp bigd = ts1_param.w;
+        numtyp4 ts4_param = ts4[jikparam];
+        numtyp c = ts4_param.x;
+        numtyp d = ts4_param.y;
+        numtyp h = ts4_param.z;
+        numtyp gamma = ts4_param.w;
+        #endif
 
-        if (rsq2 > cutsq[jikparam]) continue;
         numtyp r2 = ucl_sqrt(rsq2);
         numtyp r2inv = ucl_rsqrt(rsq2);
-
         numtyp fi[3], fj[3], fk[3];
-        numtyp4 ts1_param, ts2_param, ts4_param;
-        ts1_param = ts1[jikparam]; //fetch4(ts1_jikparam,jikparam,ts1_tex);
-        lam3 = ts1_param.z;
-        powermint = ts1_param.w;
-        ts2_param = ts2[jikparam]; //fetch4(ts2_jikparam,jikparam,ts2_tex);
-        bigr = ts2_param.z;
-        bigd = ts2_param.w;
-        ts4_param = ts4[jikparam]; //fetch4(ts4_jikparam,jikparam,ts4_tex);
-        c = ts4_param.x;
-        d = ts4_param.y;
-        h = ts4_param.z;
-        gamma = ts4_param.w;
         attractive(bigr, bigd, powermint, lam3, c, d, h, gamma,
-                   prefactor_ji, r1, r1inv, r2, r2inv, mdelr1, delr2, fi, fj, fk);
+                   prefactor_ji, r1, r1inv, r2, r2inv, mdelr1, delr2, fi, fj,
+                   fk);
         f.x += fj[0];
         f.y += fj[1];
         f.z += fj[2];
@@ -1098,26 +1148,25 @@ __kernel void k_tersoff_three_end_vatom(const __global numtyp4 *restrict x_,
         virial[4] += TWOTHIRD*(mdelr1[0]*fj[2] + delr2[0]*fk[2]);
         virial[5] += TWOTHIRD*(mdelr1[1]*fj[2] + delr2[1]*fk[2]);
 
-        // idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor
-        int idx = nbor_k;
-        if (dev_packed==dev_nbor) idx -= n_stride;
-        acctyp4 zeta_jk = zetaij[idx]; // fetch(zeta_jk,idx,zeta_tex);
-        numtyp prefactor_jk = zeta_jk.y;
+        numtyp prefactor_jk = zetaij[nbor_k-2*nbor_pitch].y;
 
-        int jkiparam=elem2param[jtype*nelements*nelements+ktype*nelements+itype];
-        ts1_param = ts1[jkiparam]; //fetch4(ts1_jkiparam,jkiparam,ts1_tex);
-        lam3 = ts1_param.z;
-        powermint = ts1_param.w;
-        ts2_param = ts2[jkiparam]; //fetch4(ts2_jkiparam,jkiparam,ts2_tex);
-        bigr = ts2_param.z;
-        bigd = ts2_param.w;
+        #ifndef ONETYPE
+        int jkiparam=elem2param[jtype*nelements*nelements+ktype*nelements+
+                                itype];
+        ts1_param = ts1[jkiparam];
+        lam3 = ts1_param.x;
+        powermint = ts1_param.y;
+        bigr = ts1_param.z;
+        bigd = ts1_param.w;
         ts4_param = ts4[jkiparam]; //fetch4(ts4_jkiparam,jkiparam,ts4_tex);
         c = ts4_param.x;
         d = ts4_param.y;
         h = ts4_param.z;
         gamma = ts4_param.w;
         attractive(bigr, bigd, powermint, lam3, c, d, h, gamma,
-                   prefactor_jk, r2, r2inv, r1, r1inv, delr2, mdelr1, fi, fj, fk);
+                   prefactor_jk, r2, r2inv, r1, r1inv, delr2, mdelr1, fi, fj,
+                   fk);
+        #endif
         f.x += fk[0];
         f.y += fk[1];
         f.z += fk[2];
@@ -1130,14 +1179,13 @@ __kernel void k_tersoff_three_end_vatom(const __global numtyp4 *restrict x_,
         virial[5] += TWOTHIRD*(delr2[1]*fj[2] + mdelr1[1]*fk[2]);
       }
     } // for nbor
-
-    #ifdef THREE_CONCURRENT
-    store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset,
-                  eflag,vflag,ans,engv);
-    #else
-    store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset,
-                    eflag,vflag,ans,engv);
-    #endif
   } // if ii
+  #ifdef THREE_CONCURRENT
+  store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset,
+                eflag,vflag,ans,engv);
+  #else
+  store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset,
+                  eflag,vflag,ans,engv,NUM_BLOCKS_X);
+  #endif
 }
 
diff --git a/lib/gpu/lal_tersoff.h b/lib/gpu/lal_tersoff.h
index 51e64c987b..8f99569162 100644
--- a/lib/gpu/lal_tersoff.h
+++ b/lib/gpu/lal_tersoff.h
@@ -59,41 +59,36 @@ class Tersoff : public BaseThree<numtyp, acctyp> {
 
   // --------------------------- TYPE DATA --------------------------
 
-  /// If atom type constants fit in shared memory, use fast kernels
-  bool shared_types;
-
   /// Number of atom types
-  int _lj_types;
+  int _ntypes;
 
-  /// ts1.x = lam1, ts1.y = lam2,  ts1.z = lam3, ts1.w = powermint
+  /// ts1.x = lam3, ts1.y = powermint,  ts1.z = c3, ts1.w = c4
   UCL_D_Vec<numtyp4> ts1;
-  /// ts2.x = biga, ts2.y = bigb,  ts2.z = bigr, ts2.w = bigd
+  /// ts2.x = biga, ts2.y = lam1,  ts2.z = bigr, ts2.w = bigd
   UCL_D_Vec<numtyp4> ts2;
   /// ts3.x = c1,   ts3.y = c2,    ts3.z = c3,   ts3.w = c4
   UCL_D_Vec<numtyp4> ts3;
-  /// ts4.x = c,    ts4.y = d,     ts4.z = h,    ts4.w = gamma
+  /// ts4.x = c*c,  ts4.y = d*d,   ts4.z = h,    ts4.w = gamma
   UCL_D_Vec<numtyp4> ts4;
-  /// ts5.x = beta, ts5.y = powern
+  /// ts5.x = beta, ts5.y = powern, ts5.z = lam2, ts5.w = bigb
   UCL_D_Vec<numtyp4> ts5;
 
-  UCL_D_Vec<numtyp> cutsq;
+  UCL_D_Vec<numtyp> cutsq_pair;
 
   UCL_D_Vec<int> elem2param;
   UCL_D_Vec<int> map;
   int _nparams,_nelements;
 
   /// Per-atom arrays:
-  /// zetaij.x = force, zetaij.y = prefactor, zetaij.z = evdwl,
-  /// zetaij.w = zetaij
-  UCL_D_Vec<acctyp4>   _zetaij;
+  /// zetaij.x = force, zetaij.y = prefactor
+  UCL_D_Vec<acctyp2>   _zetaij;
+  UCL_D_Vec<acctyp> _zetaij_eng;
 
-  UCL_Kernel k_zeta;
-  UCL_Texture ts1_tex, ts2_tex, ts3_tex, ts4_tex, ts5_tex;
-  numtyp _cutshortsq;
+  UCL_Kernel k_zeta, k_zeta_noev, *k_zeta_selt;
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag, const int evatom);
+  int loop(const int eflag, const int vflag, const int evatom, bool &success);
 };
 
 }
diff --git a/lib/gpu/lal_tersoff_ext.cpp b/lib/gpu/lal_tersoff_ext.cpp
index 749842864f..ac700d014a 100644
--- a/lib/gpu/lal_tersoff_ext.cpp
+++ b/lib/gpu/lal_tersoff_ext.cpp
@@ -63,7 +63,7 @@ int tersoff_gpu_init(const int ntypes, const int inum, const int nall, const int
 
   int init_ok=0;
   if (world_me==0)
-    init_ok=TSMF.init(ntypes, inum, nall, 300, cell_size, gpu_split, screen,
+    init_ok=TSMF.init(ntypes, inum, nall, max_nbors, cell_size, gpu_split, screen,
                       host_map, nelements, host_elem2param, nparams,
                       ts_lam1, ts_lam2, ts_lam3, ts_powermint,
                       ts_biga, ts_bigb, ts_bigr, ts_bigd,
@@ -84,7 +84,7 @@ int tersoff_gpu_init(const int ntypes, const int inum, const int nall, const int
       fflush(screen);
     }
     if (gpu_rank==i && world_me!=0)
-      init_ok=TSMF.init(ntypes, inum, nall, 300, cell_size, gpu_split, screen,
+      init_ok=TSMF.init(ntypes, inum, nall, max_nbors, cell_size, gpu_split, screen,
                         host_map, nelements, host_elem2param, nparams,
                         ts_lam1, ts_lam2, ts_lam3, ts_powermint,
                         ts_biga, ts_bigb, ts_bigr, ts_bigd,
@@ -99,7 +99,7 @@ int tersoff_gpu_init(const int ntypes, const int inum, const int nall, const int
     fprintf(screen,"\n");
 
   if (init_ok==0)
-    TSMF.estimate_gpu_overhead();
+    TSMF.estimate_gpu_overhead(1);
   return init_ok;
 }
 
diff --git a/lib/gpu/lal_tersoff_extra.h b/lib/gpu/lal_tersoff_extra.h
index 7ee29751b7..da2568aa1b 100644
--- a/lib/gpu/lal_tersoff_extra.h
+++ b/lib/gpu/lal_tersoff_extra.h
@@ -55,11 +55,9 @@ ucl_inline numtyp ters_gijk(const numtyp costheta,
                             const numtyp param_h,
                             const numtyp param_gamma)
 {
-  const numtyp ters_c = param_c * param_c;
-  const numtyp ters_d = param_d * param_d;
   const numtyp hcth = param_h - costheta;
-  return param_gamma*((numtyp)1.0 + ters_c*ucl_recip(ters_d) -
-         ters_c *ucl_recip(ters_d + hcth*hcth));
+  return param_gamma*((numtyp)1.0 + param_c*ucl_recip(param_d) -
+         param_c *ucl_recip(param_d + hcth*hcth));
 }
 
 /* ---------------------------------------------------------------------- */
@@ -68,19 +66,20 @@ ucl_inline numtyp ters_gijk_d(const numtyp costheta,
                               const numtyp param_c,
                               const numtyp param_d,
                               const numtyp param_h,
-                              const numtyp param_gamma)
+                              const numtyp param_gamma,
+                              numtyp *ans_d)
 {
-  const numtyp ters_c = param_c * param_c;
-  const numtyp ters_d = param_d * param_d;
   const numtyp hcth = param_h - costheta;
-  const numtyp numerator = (numtyp)-2.0 * ters_c * hcth;
-  const numtyp denominator = ucl_recip(ters_d + hcth*hcth);
-  return param_gamma*numerator*denominator*denominator;
+  const numtyp idhh=ucl_recip(param_d + hcth*hcth);
+  const numtyp numerator = (numtyp)-2.0 * param_c * hcth;
+  *ans_d=param_gamma*numerator*idhh*idhh;
+  return param_gamma*((numtyp)1.0+param_c*ucl_recip(param_d)-param_c*idhh);
 }
 
 /* ---------------------------------------------------------------------- */
 
-ucl_inline void costheta_d(const numtyp rij_hat[3],
+ucl_inline void costheta_d(const numtyp cos_theta,
+                           const numtyp rij_hat[3],
                            const numtyp rij,
                            const numtyp rik_hat[3],
                            const numtyp rik,
@@ -89,9 +88,6 @@ ucl_inline void costheta_d(const numtyp rij_hat[3],
                            numtyp *drk)
 {
   // first element is derivative wrt Ri, second wrt Rj, third wrt Rk
-
-  numtyp cos_theta = vec3_dot(rij_hat,rik_hat);
-
   vec3_scaleadd(-cos_theta,rij_hat,rik_hat,drj);
   vec3_scale(ucl_recip(rij),drj,drj);
   vec3_scaleadd(-cos_theta,rik_hat,rij_hat,drk);
@@ -107,7 +103,9 @@ ucl_inline numtyp ters_fc(const numtyp r,
                           const numtyp param_bigd)
 {
   if (r < param_bigr-param_bigd) return (numtyp)1.0;
+  #ifndef ONETYPE
   if (r > param_bigr+param_bigd) return (numtyp)0.0;
+  #endif
   return (numtyp)0.5*((numtyp)1.0 - sin(MY_PI2*(r - param_bigr)/param_bigd));
 }
 
@@ -115,24 +113,23 @@ ucl_inline numtyp ters_fc(const numtyp r,
 
 ucl_inline numtyp ters_fc_d(const numtyp r,
                             const numtyp param_bigr,
-                            const numtyp param_bigd)
+                            const numtyp param_bigd,
+                            numtyp *ans_d)
 {
-  if (r < param_bigr-param_bigd) return (numtyp)0.0;
-  if (r > param_bigr+param_bigd) return (numtyp)0.0;
-  return -(MY_PI4/param_bigd) * cos(MY_PI2*(r - param_bigr)/param_bigd);
-}
-
-/* ---------------------------------------------------------------------- */
-
-ucl_inline numtyp ters_fa(const numtyp r,
-                          const numtyp param_bigb,
-                          const numtyp param_bigr,
-                          const numtyp param_bigd,
-                          const numtyp param_lam2)
-{
-  if (r > param_bigr + param_bigd) return (numtyp)0.0;
-  return -param_bigb * ucl_exp(-param_lam2 * r) *
-    ters_fc(r,param_bigr,param_bigd);
+  if (r < param_bigr-param_bigd) {
+    *ans_d=(numtyp)0.0;
+    return (numtyp)1.0;
+  }
+  #ifndef ONETYPE
+  if (r > param_bigr+param_bigd) {
+    *ans_d=(numtyp)0.0;
+    return (numtyp)0.0;
+  }
+  #endif
+  const numtyp ibigd = ucl_recip(param_bigd);
+  const numtyp angle = MY_PI2*(r - param_bigr)*ibigd;
+  *ans_d=-(MY_PI4*ibigd) * cos(angle);
+  return (numtyp)0.5*((numtyp)1.0 - sin(angle));
 }
 
 /* ---------------------------------------------------------------------- */
@@ -141,33 +138,17 @@ ucl_inline numtyp ters_fa_d(const numtyp r,
                             const numtyp param_bigb,
                             const numtyp param_bigr,
                             const numtyp param_bigd,
-                            const numtyp param_lam2)
+                            const numtyp param_lam2,
+                            numtyp *ans_d)
 {
+  #ifndef ONETYPE
   if (r > param_bigr + param_bigd) return (numtyp)0.0;
-  return param_bigb * ucl_exp(-param_lam2 * r) * (param_lam2 *
-    ters_fc(r,param_bigr,param_bigd) - ters_fc_d(r,param_bigr,param_bigd));
-}
-
-/* ---------------------------------------------------------------------- */
-
-ucl_inline numtyp ters_bij(const numtyp zeta,
-                           const numtyp param_beta,
-                           const numtyp param_powern,
-                           const numtyp param_c1,
-                           const numtyp param_c2,
-                           const numtyp param_c3,
-                           const numtyp param_c4)
-{
-  numtyp tmp = param_beta * zeta;
-  if (tmp > param_c1) return ucl_rsqrt(tmp);
-  if (tmp > param_c2)
-    return ((numtyp)1.0 - ucl_powr(tmp,-param_powern) /
-      ((numtyp)2.0*param_powern))*ucl_rsqrt(tmp);
-  if (tmp < param_c4) return (numtyp)1.0;
-  if (tmp < param_c3)
-    return (numtyp)1.0 - ucl_powr(tmp,param_powern)/((numtyp)2.0*param_powern);
-  return ucl_powr((numtyp)1.0 + ucl_powr(tmp,param_powern),
-    (numtyp)-1.0/((numtyp)2.0*param_powern));
+  #endif
+  numtyp dfc;
+  const numtyp fc=ters_fc_d(r,param_bigr,param_bigd,&dfc);
+  const numtyp blr = param_bigb * ucl_exp(-param_lam2 * r);
+  *ans_d = blr * (param_lam2 * fc - dfc);
+  return -blr * fc;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -178,24 +159,35 @@ ucl_inline numtyp ters_bij_d(const numtyp zeta,
                              const numtyp param_c1,
                              const numtyp param_c2,
                              const numtyp param_c3,
-                             const numtyp param_c4)
+                             const numtyp param_c4,
+                             numtyp *ans_d)
 {
-  numtyp tmp = param_beta * zeta;
-  if (tmp > param_c1)
-    return param_beta * (numtyp)-0.5*ucl_powr(tmp,(numtyp)-1.5);
-  if (tmp > param_c2)
-    return param_beta * ((numtyp)-0.5*ucl_powr(tmp,(numtyp)-1.5) *
-    // error in negligible 2nd term fixed 9/30/2015
-                // (1.0 - 0.5*(1.0 +  1.0/(2.0*param->powern)) *
-      ((numtyp)1.0 - ((numtyp)1.0 + (numtyp)1.0 /((numtyp)2.0 * param_powern)) *
-       ucl_powr(tmp,-param_powern)));
-  if (tmp < param_c4) return (numtyp)0.0;
-  if (tmp < param_c3)
-    return (numtyp)-0.5*param_beta * ucl_powr(tmp,param_powern-(numtyp)1.0);
-
-  numtyp tmp_n = ucl_powr(tmp,param_powern);
-  return (numtyp)-0.5 * ucl_powr((numtyp)1.0+tmp_n, (numtyp) -
-    (numtyp)1.0-((numtyp)1.0 / ((numtyp)2.0 * param_powern)))*tmp_n / zeta;
+  const numtyp tmp = param_beta * zeta;
+  if (tmp > param_c1) {
+    *ans_d = param_beta * (numtyp)-0.5*ucl_powr(tmp,(numtyp)-1.5);
+    return ucl_rsqrt(tmp);
+  }
+  if (tmp > param_c2) {
+    const numtyp ptmp = ucl_powr(tmp,-param_powern);
+    const numtyp i2n = ucl_recip((numtyp)2.0 * param_powern);
+    *ans_d = param_beta * ((numtyp)-0.5*ucl_powr(tmp,(numtyp)-1.5) *
+                           ((numtyp)1.0 - ((numtyp)1.0 + (numtyp)1.0 * i2n) *
+                            ptmp));
+    return ((numtyp)1.0 - ptmp * i2n)*ucl_rsqrt(tmp);
+  }
+  if (tmp < param_c4) {
+    *ans_d = (numtyp)0.0;
+    return (numtyp)1.0;
+  }
+  if (tmp < param_c3) {
+    *ans_d = (numtyp)-0.5*param_beta * ucl_powr(tmp,param_powern-(numtyp)1.0);
+    return (numtyp)1.0 - ucl_powr(tmp,param_powern)/((numtyp)2.0*param_powern);
+  }
+  const numtyp tmp_n = (numtyp)1.0+ucl_powr(tmp,param_powern);
+  const numtyp i2n = -ucl_recip((numtyp)2.0*param_powern);
+  *ans_d = (numtyp)-0.5*ucl_powr(tmp_n,(numtyp)-1.0+i2n)*(tmp_n-(numtyp)1.0)/
+    zeta;
+  return ucl_powr(tmp_n, i2n);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -207,7 +199,7 @@ ucl_inline void ters_zetaterm_d(const numtyp prefactor,
                                 const numtyp rik,
                                 const numtyp param_bigr,
                                 const numtyp param_bigd,
-                                const numtyp param_powermint,
+                                const int param_powermint,
                                 const numtyp param_lam3,
                                 const numtyp param_c,
                                 const numtyp param_d,
@@ -220,25 +212,23 @@ ucl_inline void ters_zetaterm_d(const numtyp prefactor,
   numtyp gijk,gijk_d,ex_delr,ex_delr_d,fc,dfc,cos_theta,tmp;
   numtyp dcosdri[3],dcosdrj[3],dcosdrk[3];
 
-  fc = ters_fc(rik,param_bigr,param_bigd);
-  dfc = ters_fc_d(rik,param_bigr,param_bigd);
+  fc = ters_fc_d(rik,param_bigr,param_bigd,&dfc);
 
   numtyp t = param_lam3*(rij-rik);
-  if ((int)param_powermint == 3) tmp = t*t*t;
+  if (param_powermint == 3) tmp = t*t*t;
   else tmp = t;
 
   if (tmp > (numtyp)69.0776) ex_delr = (numtyp)1.e30;
   else if (tmp < (numtyp)-69.0776) ex_delr = (numtyp)0.0;
   else ex_delr = ucl_exp(tmp);
 
-  if ((int)param_powermint == 3)
+  if (param_powermint == 3)
     ex_delr_d = (numtyp)3.0*param_lam3*t*t*ex_delr;
   else ex_delr_d = param_lam3 * ex_delr;
 
   cos_theta = vec3_dot(rij_hat,rik_hat);
-  gijk = ters_gijk(cos_theta,param_c,param_d,param_h,param_gamma);
-  gijk_d = ters_gijk_d(cos_theta,param_c,param_d,param_h,param_gamma);
-  costheta_d(rij_hat,rij,rik_hat,rik,dcosdri,dcosdrj,dcosdrk);
+  gijk = ters_gijk_d(cos_theta,param_c,param_d,param_h,param_gamma,&gijk_d);
+  costheta_d(cos_theta,rij_hat,rij,rik_hat,rik,dcosdri,dcosdrj,dcosdrk);
 
   // compute the derivative wrt Ri
   // dri = -dfc*gijk*ex_delr*rik_hat;
@@ -277,7 +267,7 @@ ucl_inline void ters_zetaterm_d_fi(const numtyp prefactor,
                                    const numtyp rik,
                                    const numtyp param_bigr,
                                    const numtyp param_bigd,
-                                   const numtyp param_powermint,
+                                   const int param_powermint,
                                    const numtyp param_lam3,
                                    const numtyp param_c,
                                    const numtyp param_d,
@@ -288,25 +278,23 @@ ucl_inline void ters_zetaterm_d_fi(const numtyp prefactor,
   numtyp gijk,gijk_d,ex_delr,ex_delr_d,fc,dfc,cos_theta,tmp;
   numtyp dcosdri[3],dcosdrj[3],dcosdrk[3];
 
-  fc = ters_fc(rik,param_bigr,param_bigd);
-  dfc = ters_fc_d(rik,param_bigr,param_bigd);
+  fc = ters_fc_d(rik,param_bigr,param_bigd,&dfc);
 
   numtyp t = param_lam3*(rij-rik);
-  if ((int)param_powermint == 3) tmp = t*t*t;
+  if (param_powermint == 3) tmp = t*t*t;
   else tmp = t;
 
   if (tmp > (numtyp)69.0776) ex_delr = (numtyp)1.e30;
   else if (tmp < (numtyp)-69.0776) ex_delr = (numtyp)0.0;
   else ex_delr = ucl_exp(tmp);
 
-  if ((int)param_powermint == 3)
+  if (param_powermint == 3)
     ex_delr_d = (numtyp)3.0*param_lam3*t*t*ex_delr;
   else ex_delr_d = param_lam3 * ex_delr;
 
   cos_theta = vec3_dot(rij_hat,rik_hat);
-  gijk = ters_gijk(cos_theta,param_c,param_d,param_h,param_gamma);
-  gijk_d = ters_gijk_d(cos_theta,param_c,param_d,param_h,param_gamma);
-  costheta_d(rij_hat,rij,rik_hat,rik,dcosdri,dcosdrj,dcosdrk);
+  gijk = ters_gijk_d(cos_theta,param_c,param_d,param_h,param_gamma,&gijk_d);
+  costheta_d(cos_theta,rij_hat,rij,rik_hat,rik,dcosdri,dcosdrj,dcosdrk);
 
   // compute the derivative wrt Ri
   // dri = -dfc*gijk*ex_delr*rik_hat;
@@ -327,7 +315,7 @@ ucl_inline void ters_zetaterm_d_fj(const numtyp prefactor,
                                    const numtyp rik,
                                    const numtyp param_bigr,
                                    const numtyp param_bigd,
-                                   const numtyp param_powermint,
+                                   const int param_powermint,
                                    const numtyp param_lam3,
                                    const numtyp param_c,
                                    const numtyp param_d,
@@ -341,21 +329,20 @@ ucl_inline void ters_zetaterm_d_fj(const numtyp prefactor,
   fc = ters_fc(rik,param_bigr,param_bigd);
 
   numtyp t = param_lam3*(rij-rik);
-  if ((int)param_powermint == 3) tmp = t*t*t;
+  if (param_powermint == 3) tmp = t*t*t;
   else tmp = t;
 
   if (tmp > (numtyp)69.0776) ex_delr = (numtyp)1.e30;
   else if (tmp < (numtyp)-69.0776) ex_delr = (numtyp)0.0;
   else ex_delr = ucl_exp(tmp);
 
-  if ((int)param_powermint == 3)
+  if (param_powermint == 3)
     ex_delr_d = (numtyp)3.0*param_lam3*t*t*ex_delr;
   else ex_delr_d = param_lam3 * ex_delr;
 
   cos_theta = vec3_dot(rij_hat,rik_hat);
-  gijk = ters_gijk(cos_theta,param_c,param_d,param_h,param_gamma);
-  gijk_d = ters_gijk_d(cos_theta,param_c,param_d,param_h,param_gamma);
-  costheta_d(rij_hat,rij,rik_hat,rik,dcosdri,dcosdrj,dcosdrk);
+  gijk = ters_gijk_d(cos_theta,param_c,param_d,param_h,param_gamma,&gijk_d);
+  costheta_d(cos_theta,rij_hat,rij,rik_hat,rik,dcosdri,dcosdrj,dcosdrk);
 
   // compute the derivative wrt Rj
   // drj = fc*gijk_d*ex_delr*dcosdrj;
@@ -373,7 +360,7 @@ ucl_inline void ters_zetaterm_d_fk(const numtyp prefactor,
                                    const numtyp rik,
                                    const numtyp param_bigr,
                                    const numtyp param_bigd,
-                                   const numtyp param_powermint,
+                                   const int param_powermint,
                                    const numtyp param_lam3,
                                    const numtyp param_c,
                                    const numtyp param_d,
@@ -384,25 +371,23 @@ ucl_inline void ters_zetaterm_d_fk(const numtyp prefactor,
   numtyp gijk,gijk_d,ex_delr,ex_delr_d,fc,dfc,cos_theta,tmp;
   numtyp dcosdri[3],dcosdrj[3],dcosdrk[3];
 
-  fc = ters_fc(rik,param_bigr,param_bigd);
-  dfc = ters_fc_d(rik,param_bigr,param_bigd);
+  fc = ters_fc_d(rik,param_bigr,param_bigd,&dfc);
 
   numtyp t = param_lam3*(rij-rik);
-  if ((int)param_powermint == 3) tmp = t*t*t;
+  if (param_powermint == 3) tmp = t*t*t;
   else tmp = t;
 
   if (tmp > (numtyp)69.0776) ex_delr = (numtyp)1.e30;
   else if (tmp < (numtyp)-69.0776) ex_delr = (numtyp)0.0;
   else ex_delr = ucl_exp(tmp);
 
-  if ((int)param_powermint == 3)
+  if (param_powermint == 3)
     ex_delr_d = (numtyp)3.0*param_lam3*t*t*ex_delr;
   else ex_delr_d = param_lam3 * ex_delr;
 
   cos_theta = vec3_dot(rij_hat,rik_hat);
-  gijk = ters_gijk(cos_theta,param_c,param_d,param_h,param_gamma);
-  gijk_d = ters_gijk_d(cos_theta,param_c,param_d,param_h,param_gamma);
-  costheta_d(rij_hat,rij,rik_hat,rik,dcosdri,dcosdrj,dcosdrk);
+  gijk = ters_gijk_d(cos_theta,param_c,param_d,param_h,param_gamma,&gijk_d);
+  costheta_d(cos_theta,rij_hat,rij,rik_hat,rik,dcosdri,dcosdrj,dcosdrk);
 
   // compute the derivative wrt Rk
   // drk = dfc*gijk*ex_delr*rik_hat;
@@ -427,18 +412,17 @@ ucl_inline void repulsive(const numtyp param_bigr,
 {
   numtyp r,tmp_fc,tmp_fc_d,tmp_exp;
   r = ucl_sqrt(rsq);
-  tmp_fc = ters_fc(r,param_bigr,param_bigd);
-  tmp_fc_d = ters_fc_d(r,param_bigr,param_bigd);
-  tmp_exp = ucl_exp(-param_lam1 * r);
+  tmp_fc = ters_fc_d(r,param_bigr,param_bigd,&tmp_fc_d);
+  tmp_exp = param_biga * ucl_exp(-param_lam1 * r);
   // fforce
-  ans[0] = -param_biga*tmp_exp*(tmp_fc_d - tmp_fc*param_lam1)*ucl_recip(r);
+  ans[0] = -tmp_exp*(tmp_fc_d - tmp_fc*param_lam1)*ucl_recip(r);
   // eng
-  if (eflag) ans[1] = tmp_fc * param_biga * tmp_exp;
+  if (EVFLAG && eflag) ans[1] = tmp_fc * tmp_exp;
 }
 
 /* ---------------------------------------------------------------------- */
 
-ucl_inline numtyp zeta(const numtyp param_powermint,
+ucl_inline numtyp zeta(const int param_powermint,
                        const numtyp param_lam3,
                        const numtyp param_bigr,
                        const numtyp param_bigd,
@@ -446,20 +430,19 @@ ucl_inline numtyp zeta(const numtyp param_powermint,
                        const numtyp param_d,
                        const numtyp param_h,
                        const numtyp param_gamma,
-                       const numtyp rsqij,
+                       const numtyp rij,
                        const numtyp rsqik,
                        const numtyp4 delrij,
                        const numtyp4 delrik)
 {
-  numtyp rij,rik,costheta,arg,ex_delr;
+  numtyp rik,costheta,arg,ex_delr;
 
-  rij = ucl_sqrt(rsqij);
   rik = ucl_sqrt(rsqik);
   costheta = (delrij.x*delrik.x + delrij.y*delrik.y +
               delrij.z*delrik.z) / (rij*rik);
 
   numtyp t = param_lam3*(rij-rik);
-  if ((int)param_powermint == 3) arg = t*t*t;
+  if (param_powermint == 3) arg = t*t*t;
   else arg = t;
 
   if (arg > (numtyp)69.0776) ex_delr = (numtyp)1.e30;
@@ -482,22 +465,19 @@ ucl_inline void force_zeta(const numtyp param_bigb,
                            const numtyp param_c2,
                            const numtyp param_c3,
                            const numtyp param_c4,
-                           const numtyp rsq,
+                           const numtyp r,
                            const numtyp zeta_ij,
                            const int eflag,
                            numtyp fpfeng[4])
 {
-  numtyp r,fa,fa_d,bij;
+  numtyp fa,fa_d,bij,bij_d;
 
-  r = ucl_sqrt(rsq);
-  fa = ters_fa(r,param_bigb,param_bigr,param_bigd,param_lam2);
-  fa_d = ters_fa_d(r,param_bigb,param_bigr,param_bigd,param_lam2);
-  bij = ters_bij(zeta_ij,param_beta,param_powern,
-                 param_c1,param_c2, param_c3, param_c4);
-  fpfeng[0] = (numtyp)0.5*bij*fa_d * ucl_recip(r); // fforce
-  fpfeng[1] = (numtyp)-0.5*fa * ters_bij_d(zeta_ij,param_beta, param_powern,
-           param_c1,param_c2, param_c3, param_c4); // prefactor
-  if (eflag) fpfeng[2] = (numtyp)0.5*bij*fa; // eng
+  fa = ters_fa_d(r,param_bigb,param_bigr,param_bigd,param_lam2,&fa_d);
+  bij = ters_bij_d(zeta_ij,param_beta,param_powern,
+                   param_c1,param_c2, param_c3, param_c4, &bij_d);
+  fpfeng[0] = (numtyp)0.5*bij*fa_d*ucl_recip(r); // fforce
+  fpfeng[1] = (numtyp)-0.5*fa*bij_d; // prefactor
+  if (EVFLAG && eflag) fpfeng[2] = (numtyp)0.5*bij*fa; // eng
 }
 
 /* ----------------------------------------------------------------------
@@ -508,7 +488,7 @@ ucl_inline void force_zeta(const numtyp param_bigb,
 
 ucl_inline void attractive(const numtyp param_bigr,
                            const numtyp param_bigd,
-                           const numtyp param_powermint,
+                           const int param_powermint,
                            const numtyp param_lam3,
                            const numtyp param_c,
                            const numtyp param_d,
@@ -535,7 +515,7 @@ ucl_inline void attractive(const numtyp param_bigr,
 
 ucl_inline void attractive_fi(const numtyp param_bigr,
                               const numtyp param_bigd,
-                              const numtyp param_powermint,
+                              const int param_powermint,
                               const numtyp param_lam3,
                               const numtyp param_c,
                               const numtyp param_d,
@@ -560,7 +540,7 @@ ucl_inline void attractive_fi(const numtyp param_bigr,
 
 ucl_inline void attractive_fj(const numtyp param_bigr,
                               const numtyp param_bigd,
-                              const numtyp param_powermint,
+                              const int param_powermint,
                               const numtyp param_lam3,
                               const numtyp param_c,
                               const numtyp param_d,
@@ -585,7 +565,7 @@ ucl_inline void attractive_fj(const numtyp param_bigr,
 
 ucl_inline void attractive_fk(const numtyp param_bigr,
                               const numtyp param_bigd,
-                              const numtyp param_powermint,
+                              const int param_powermint,
                               const numtyp param_lam3,
                               const numtyp param_c,
                               const numtyp param_d,
@@ -610,5 +590,3 @@ ucl_inline void attractive_fk(const numtyp param_bigr,
 
 
 #endif
-
-
diff --git a/lib/gpu/lal_tersoff_mod.cpp b/lib/gpu/lal_tersoff_mod.cpp
index 2b56991cc6..b7b0fff1b9 100644
--- a/lib/gpu/lal_tersoff_mod.cpp
+++ b/lib/gpu/lal_tersoff_mod.cpp
@@ -39,7 +39,7 @@ TersoffMT::~TersoffMod() {
 
 template <class numtyp, class acctyp>
 int TersoffMT::bytes_per_atom(const int max_nbors) const {
-  return this->bytes_per_atom_atomic(max_nbors);
+  return this->bytes_per_atom_atomic(max_nbors)+max_nbors*sizeof(acctyp)*4;
 }
 
 template <class numtyp, class acctyp>
@@ -52,34 +52,78 @@ int TersoffMT::init(const int ntypes, const int nlocal, const int nall, const in
                    const double* c5, const double* h, const double* beta, const double* powern,
                    const double* powern_del, const double* ca1, const double* host_cutsq)
 {
+  int oldparam=-1;
+  int onetype=-1;
+  int onetype3=0;
+  int spq=1;
+  int mtypes=0;
+  #ifdef USE_OPENCL
+  for (int ii=1; ii<ntypes; ii++) {
+    const int i=host_map[ii];
+    for (int jj=1; jj<ntypes; jj++) {
+      const int j=host_map[jj];
+      for (int kk=1; kk<ntypes; kk++) {
+        const int k=host_map[kk];
+        if (i<0 || j<0 || k<0) continue;
+        const int ijkparam = host_elem2param[i][j][k];
+        if (oldparam!=ijkparam) {
+          oldparam=ijkparam;
+          onetype=ntypes*ii+jj;
+          onetype3=ijkparam;
+          mtypes++;
+        }
+      }
+    }
+  }
+  if (mtypes>1) onetype=-1;
+  #endif
+
   int success;
   success=this->init_three(nlocal,nall,max_nbors,0,cell_size,gpu_split,
                            _screen,tersoff_mod,"k_tersoff_mod_repulsive",
-                           "k_tersoff_mod_three_center", "k_tersoff_mod_three_end",
-                           "k_tersoff_mod_short_nbor");
+                           "k_tersoff_mod_three_center",
+                           "k_tersoff_mod_three_end",
+                           "k_tersoff_mod_short_nbor",onetype,onetype3,0,1);
   if (success!=0)
     return success;
 
   int ef_nall=nall;
   if (ef_nall==0)
     ef_nall=2000;
-  _zetaij.alloc(ef_nall*max_nbors,*(this->ucl_device),UCL_READ_WRITE);
+  if (this->nbor->max_nbors())
+    _zetaij.alloc(ef_nall*this->nbor->max_nbors(),*(this->ucl_device),
+                  UCL_READ_WRITE);
 
   k_zeta.set_function(*(this->pair_program),"k_tersoff_mod_zeta");
+  #if defined(LAL_OCL_EV_JIT)
+  k_zeta_noev.set_function(*(this->pair_program_noev),"k_tersoff_mod_zeta");
+  #else
+  k_zeta_selt = &k_zeta;
+  #endif
 
-  // If atom type constants fit in shared memory use fast kernel
-  int lj_types=ntypes;
-  shared_types=false;
-  int max_shared_types=this->device->max_shared_types();
-  if (lj_types<=max_shared_types && this->_block_size>=max_shared_types) {
-    lj_types=max_shared_types;
-    shared_types=true;
-  }
-  _lj_types=lj_types;
-
+  _ntypes=ntypes;
   _nparams = nparams;
   _nelements = nelements;
 
+  UCL_H_Vec<numtyp> host_write(ntypes*ntypes,*(this->ucl_device),
+                               UCL_READ_WRITE);
+  host_write.zero();
+  cutsq_pair.alloc(ntypes*ntypes,*(this->ucl_device),UCL_READ_ONLY);
+  for (int ii=1; ii<ntypes; ii++) {
+    const int i=host_map[ii];
+    for (int jj=1; jj<ntypes; jj++) {
+      const int j=host_map[jj];
+      for (int kk=1; kk<ntypes; kk++) {
+        const int k=host_map[kk];
+        if (i<0 || j<0 || k<0) continue;
+        const int ijkparam = host_elem2param[i][j][k];
+        if (host_cutsq[ijkparam]>host_write[ii*ntypes+jj])
+          host_write[ii*ntypes+jj]=host_cutsq[ijkparam];
+      }
+    }
+  }
+  ucl_copy(cutsq_pair,host_write,ntypes*ntypes);
+
   UCL_H_Vec<numtyp4> dview(nparams,*(this->ucl_device),
                            UCL_WRITE_ONLY);
 
@@ -101,8 +145,6 @@ int TersoffMT::init(const int ntypes, const int nlocal, const int nall, const in
   }
 
   ucl_copy(ts1,dview,false);
-  ts1_tex.get_texture(*(this->pair_program),"ts1_tex");
-  ts1_tex.bind_float(ts1,4);
 
   ts2.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
 
@@ -114,8 +156,6 @@ int TersoffMT::init(const int ntypes, const int nlocal, const int nall, const in
   }
 
   ucl_copy(ts2,dview,false);
-  ts2_tex.get_texture(*(this->pair_program),"ts2_tex");
-  ts2_tex.bind_float(ts2,4);
 
   ts3.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
 
@@ -127,8 +167,6 @@ int TersoffMT::init(const int ntypes, const int nlocal, const int nall, const in
   }
 
   ucl_copy(ts3,dview,false);
-  ts3_tex.get_texture(*(this->pair_program),"ts3_tex");
-  ts3_tex.bind_float(ts3,4);
 
   ts4.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
 
@@ -140,8 +178,6 @@ int TersoffMT::init(const int ntypes, const int nlocal, const int nall, const in
   }
 
   ucl_copy(ts4,dview,false);
-  ts4_tex.get_texture(*(this->pair_program),"ts4_tex");
-  ts4_tex.bind_float(ts4,4);
 
   ts5.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
 
@@ -153,20 +189,6 @@ int TersoffMT::init(const int ntypes, const int nlocal, const int nall, const in
   }
 
   ucl_copy(ts5,dview,false);
-  ts5_tex.get_texture(*(this->pair_program),"ts5_tex");
-  ts5_tex.bind_float(ts5,4);
-
-  UCL_H_Vec<numtyp> cutsq_view(nparams,*(this->ucl_device),
-                               UCL_WRITE_ONLY);
-  double cutsqmax = 0.0;
-  for (int i=0; i<nparams; i++) {
-    cutsq_view[i]=static_cast<numtyp>(host_cutsq[i]);
-    if (cutsqmax < host_cutsq[i]) cutsqmax = host_cutsq[i];
-  }
-  cutsq.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
-  ucl_copy(cutsq,cutsq_view,false);
-
-  _cutshortsq = static_cast<numtyp>(cutsqmax);
 
   UCL_H_Vec<int> dview_elem2param(nelements*nelements*nelements,
                            *(this->ucl_device), UCL_WRITE_ONLY);
@@ -183,17 +205,16 @@ int TersoffMT::init(const int ntypes, const int nlocal, const int nall, const in
 
   ucl_copy(elem2param,dview_elem2param,false);
 
-  UCL_H_Vec<int> dview_map(lj_types, *(this->ucl_device), UCL_WRITE_ONLY);
+  UCL_H_Vec<int> dview_map(ntypes, *(this->ucl_device), UCL_WRITE_ONLY);
   for (int i = 0; i < ntypes; i++)
     dview_map[i] = host_map[i];
 
-  map.alloc(lj_types,*(this->ucl_device), UCL_READ_ONLY);
+  map.alloc(ntypes,*(this->ucl_device), UCL_READ_ONLY);
   ucl_copy(map,dview_map,false);
 
   _allocated=true;
   this->_max_bytes=ts1.row_bytes()+ts2.row_bytes()+ts3.row_bytes()+
-    ts4.row_bytes()+ts5.row_bytes()+cutsq.row_bytes()+
-    map.row_bytes()+elem2param.row_bytes()+_zetaij.row_bytes();
+    ts4.row_bytes()+map.row_bytes()+elem2param.row_bytes()+_zetaij.row_bytes();
   return 0;
 }
 
@@ -208,12 +229,15 @@ void TersoffMT::clear() {
   ts3.clear();
   ts4.clear();
   ts5.clear();
-  cutsq.clear();
+  cutsq_pair.clear();
   map.clear();
   elem2param.clear();
   _zetaij.clear();
 
   k_zeta.clear();
+  #if defined(LAL_OCL_EV_JIT)
+  k_zeta_noev.clear();
+  #endif
 
   this->clear_atomic();
 }
@@ -229,74 +253,54 @@ double TersoffMT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void TersoffMT::loop(const bool _eflag, const bool _vflag, const int evatom) {
-  // Compute the block size and grid size to keep all cores busy
-  int BX=this->block_pair();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
-  // build the short neighbor list
-  int ainum=this->_ainum;
-  int nbor_pitch=this->nbor->nbor_pitch();
-  int GX=static_cast<int>(ceil(static_cast<double>(ainum)/
-                               (BX/this->_threads_per_atom)));
-
-  this->k_short_nbor.set_size(GX,BX);
-  this->k_short_nbor.run(&this->atom->x, &this->nbor->dev_nbor,
-                         &this->_nbor_data->begin(),
-                         &this->dev_short_nbor, &_cutshortsq, &ainum,
-                         &nbor_pitch, &this->_threads_per_atom);
+int TersoffMT::loop(const int eflag, const int vflag, const int evatom,
+                    bool &success) {
+  const int nbor_pitch=this->nbor->nbor_pitch();
 
   // re-allocate zetaij if necessary
   int nall = this->_nall;
-  if (nall*this->_max_nbors > _zetaij.cols()) {
+  if (nall*this->nbor->max_nbors() > _zetaij.cols()) {
     int _nmax=static_cast<int>(static_cast<double>(nall)*1.10);
-    _zetaij.resize(this->_max_nbors*_nmax);
+    _zetaij.clear();
+    success = success && (_zetaij.alloc(this->nbor->max_nbors()*_nmax,
+                                        *(this->ucl_device),
+                                        UCL_READ_WRITE) == UCL_SUCCESS);
+    if (!success) return 0;
   }
 
-  nbor_pitch=this->nbor->nbor_pitch();
+  // build the short neighbor list
+  int ainum=this->_ainum;
+  this->time_pair.start();
+
+  int BX=this->block_pair();
+  int GX=static_cast<int>(ceil(static_cast<double>(ainum)/BX));
+  this->k_short_nbor.set_size(GX,BX);
+  this->k_short_nbor.run(&this->atom->x, &cutsq_pair, &_ntypes,
+                         &this->nbor->dev_nbor, &this->nbor->dev_packed,
+                         &ainum, &nbor_pitch, &this->_threads_per_atom);
+
+  #if defined(LAL_OCL_EV_JIT)
+  if (eflag || vflag) k_zeta_selt = &k_zeta;
+  else k_zeta_selt = &k_zeta_noev;
+  #endif
+
   GX=static_cast<int>(ceil(static_cast<double>(this->_ainum)/
                                (BX/(JTHREADS*KTHREADS))));
-
-  this->k_zeta.set_size(GX,BX);
-  this->k_zeta.run(&this->atom->x, &ts1, &ts2, &ts3, &ts4, &ts5, &cutsq,
+  k_zeta_selt->set_size(GX,BX);
+  k_zeta_selt->run(&this->atom->x, &ts1, &ts2, &ts3, &ts4, &ts5,
                    &map, &elem2param, &_nelements, &_nparams, &_zetaij,
-                   &this->nbor->dev_nbor, &this->_nbor_data->begin(),
-                   &this->dev_short_nbor,
-                   &eflag, &this->_ainum, &nbor_pitch, &this->_threads_per_atom);
-
-  ainum=this->ans->inum();
-  nbor_pitch=this->nbor->nbor_pitch();
-  GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
-                               (BX/this->_threads_per_atom)));
-
-  this->time_pair.start();
-  this->k_pair.set_size(GX,BX);
-  this->k_pair.run(&this->atom->x, &ts1, &ts2, &cutsq,
-                   &map, &elem2param, &_nelements, &_nparams,
-                   &this->nbor->dev_nbor, &this->_nbor_data->begin(),
-                   &this->dev_short_nbor,
-                   &this->ans->force, &this->ans->engv,
-                   &eflag, &vflag, &ainum, &nbor_pitch,
+                   &this->nbor->dev_nbor,&eflag, &this->_ainum, &nbor_pitch,
                    &this->_threads_per_atom);
 
+  ainum=this->ans->inum();
   BX=this->block_size();
   GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                            (BX/(KTHREADS*JTHREADS))));
-  this->k_three_center.set_size(GX,BX);
-  this->k_three_center.run(&this->atom->x, &ts1, &ts2, &ts4, &ts5, &cutsq,
+  this->k_3center_sel->set_size(GX,BX);
+  this->k_3center_sel->run(&this->atom->x, &ts1, &ts2, &ts4, &ts5,
                            &map, &elem2param, &_nelements, &_nparams, &_zetaij,
-                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
-                           &this->dev_short_nbor,
-                           &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum,
+                           &this->nbor->dev_nbor, &this->ans->force,
+                           &this->ans->engv, &eflag, &vflag, &ainum,
                            &nbor_pitch, &this->_threads_per_atom, &evatom);
 
   Answer<numtyp,acctyp> *end_ans;
@@ -307,24 +311,34 @@ void TersoffMT::loop(const bool _eflag, const bool _vflag, const int evatom) {
   #endif
   if (evatom!=0) {
     this->k_three_end_vatom.set_size(GX,BX);
-    this->k_three_end_vatom.run(&this->atom->x, &ts1, &ts2, &ts4, &ts5, &cutsq,
+    this->k_three_end_vatom.run(&this->atom->x, &ts1, &ts2, &ts4, &ts5,
                           &map, &elem2param, &_nelements, &_nparams, &_zetaij,
-                          &this->nbor->dev_nbor, &this->_nbor_data->begin(),
-                          &this->nbor->dev_ilist, &this->dev_short_nbor,
-                          &end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum,
-                          &nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor);
+                          &this->nbor->dev_nbor, &this->nbor->three_ilist,
+                          &end_ans->force, &end_ans->engv, &eflag, &vflag,
+                          &ainum, &nbor_pitch, &this->_threads_per_atom,
+                          &this->_gpu_nbor);
 
   } else {
-    this->k_three_end.set_size(GX,BX);
-    this->k_three_end.run(&this->atom->x, &ts1, &ts2, &ts4, &ts5, &cutsq,
+    this->k_3end_sel->set_size(GX,BX);
+    this->k_3end_sel->run(&this->atom->x, &ts1, &ts2, &ts4, &ts5,
                           &map, &elem2param, &_nelements, &_nparams, &_zetaij,
-                          &this->nbor->dev_nbor, &this->_nbor_data->begin(),
-                          &this->nbor->dev_ilist, &this->dev_short_nbor,
-                          &end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum,
-                          &nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor);
+                          &this->nbor->dev_nbor, &this->nbor->three_ilist,
+                          &end_ans->force, &end_ans->engv, &eflag, &vflag,
+                          &ainum, &nbor_pitch, &this->_threads_per_atom,
+                          &this->_gpu_nbor);
   }
 
+  BX=this->block_pair();
+  int GXT=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
+                                (BX/this->_threads_per_atom)));
+  this->k_sel->set_size(GXT,BX);
+  this->k_sel->run(&this->atom->x, &ts1, &ts2, &map, &elem2param,
+                   &_nelements, &_nparams, &this->nbor->dev_nbor,
+                   &this->ans->force, &this->ans->engv, &eflag, &vflag,
+                   &ainum, &nbor_pitch, &this->_threads_per_atom, &GX);
+
   this->time_pair.stop();
+  return GX;
 }
 
 template class TersoffMod<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_tersoff_mod.cu b/lib/gpu/lal_tersoff_mod.cu
index 0f45653264..44b04c6933 100644
--- a/lib/gpu/lal_tersoff_mod.cu
+++ b/lib/gpu/lal_tersoff_mod.cu
@@ -18,99 +18,28 @@
 
 #ifndef _DOUBLE_DOUBLE
 _texture( pos_tex,float4);
-_texture( ts1_tex,float4);
-_texture( ts2_tex,float4);
-_texture( ts3_tex,float4);
-_texture( ts4_tex,float4);
-_texture( ts5_tex,float4);
 #else
 _texture_2d( pos_tex,int4);
-_texture( ts1_tex,int4);
-_texture( ts2_tex,int4);
-_texture( ts3_tex,int4);
-_texture( ts4_tex,int4);
-_texture( ts5_tex,int4);
 #endif
 
 #else
 #define pos_tex x_
-#define ts1_tex ts1
-#define ts2_tex ts2
-#define ts3_tex ts3
-#define ts4_tex ts4
-#define ts5_tex ts5
 #endif
 
 //#define THREE_CONCURRENT
 
 #define TWOTHIRD (numtyp)0.66666666666666666667
 
-#define zeta_idx(nbor_mem, packed_mem, nbor_pitch, n_stride, t_per_atom,    \
-                 i, nbor_j, offset_j, idx)                                  \
-  if (nbor_mem==packed_mem) {                                               \
-    int jj = (nbor_j-offset_j-2*nbor_pitch)/n_stride;                       \
-    idx = jj*n_stride + i*t_per_atom + offset_j;                            \
-  } else {                                                                  \
-    idx = nbor_j;                                                           \
-  }
+#if (SHUFFLE_AVAIL == 0)
 
-#if (ARCH < 300)
-
-#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom,       \
-                        offset, eflag, vflag, ans, engv)                    \
-  if (t_per_atom>1) {                                                       \
-    __local acctyp red_acc[6][BLOCK_PAIR];                                  \
-    red_acc[0][tid]=f.x;                                                    \
-    red_acc[1][tid]=f.y;                                                    \
-    red_acc[2][tid]=f.z;                                                    \
-    red_acc[3][tid]=energy;                                                 \
-    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-      if (offset < s) {                                                     \
-        for (int r=0; r<4; r++)                                             \
-          red_acc[r][tid] += red_acc[r][tid+s];                             \
-      }                                                                     \
-    }                                                                       \
-    f.x=red_acc[0][tid];                                                    \
-    f.y=red_acc[1][tid];                                                    \
-    f.z=red_acc[2][tid];                                                    \
-    energy=red_acc[3][tid];                                                 \
-    if (vflag>0) {                                                          \
-      for (int r=0; r<6; r++)                                               \
-        red_acc[r][tid]=virial[r];                                          \
-      for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
-        if (offset < s) {                                                   \
-          for (int r=0; r<6; r++)                                           \
-            red_acc[r][tid] += red_acc[r][tid+s];                           \
-        }                                                                   \
-      }                                                                     \
-      for (int r=0; r<6; r++)                                               \
-        virial[r]=red_acc[r][tid];                                          \
-    }                                                                       \
-  }                                                                         \
-  if (offset==0) {                                                          \
-    int ei=ii;                                                              \
-    if (eflag>0) {                                                          \
-      engv[ei]+=energy*(acctyp)0.5;                                         \
-      ei+=inum;                                                             \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (int i=0; i<6; i++) {                                             \
-        engv[ei]+=virial[i]*(acctyp)0.5;                                    \
-        ei+=inum;                                                           \
-      }                                                                     \
-    }                                                                       \
-    acctyp4 old=ans[ii];                                                    \
-    old.x+=f.x;                                                             \
-    old.y+=f.y;                                                             \
-    old.z+=f.z;                                                             \
-    ans[ii]=old;                                                            \
-  }
+#define local_allocate_acc_zeta()                                           \
+    __local acctyp red_acc[BLOCK_PAIR];
 
 #define acc_zeta(z, tid, t_per_atom, offset)                                \
   if (t_per_atom>1) {                                                       \
-    __local acctyp red_acc[BLOCK_PAIR];                                     \
     red_acc[tid]=z;                                                         \
     for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
+      simdsync();                                                           \
       if (offset < s) {                                                     \
         red_acc[tid] += red_acc[tid+s];                                     \
       }                                                                     \
@@ -118,36 +47,168 @@ _texture( ts5_tex,int4);
     z=red_acc[tid];                                                         \
   }
 
-#else
-
 #define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom,       \
-                        offset, eflag, vflag, ans, engv)                    \
+                        offset, eflag, vflag, ans, engv, ev_stride)         \
   if (t_per_atom>1) {                                                       \
-    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-      f.x += shfl_xor(f.x, s, t_per_atom);                                  \
-      f.y += shfl_xor(f.y, s, t_per_atom);                                  \
-      f.z += shfl_xor(f.z, s, t_per_atom);                                  \
-      energy += shfl_xor(energy, s, t_per_atom);                            \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
-          for (int r=0; r<6; r++)                                           \
-            virial[r] += shfl_xor(virial[r], s, t_per_atom);                \
+    simd_reduce_add3(t_per_atom, red_acc, offset, tid, f.x, f.y, f.z);      \
+    if (EVFLAG && (vflag==2 || eflag==2)) {                                 \
+      if (eflag) {                                                          \
+        simdsync();                                                         \
+        simd_reduce_add1(t_per_atom, red_acc, offset, tid, energy);         \
+      }                                                                     \
+      if (vflag) {                                                          \
+        simdsync();                                                         \
+        simd_reduce_arr(6, t_per_atom, red_acc, offset, tid, virial);       \
       }                                                                     \
     }                                                                       \
   }                                                                         \
-  if (offset==0) {                                                          \
-    int ei=ii;                                                              \
-    if (eflag>0) {                                                          \
-      engv[ei]+=energy*(acctyp)0.5;                                         \
-      ei+=inum;                                                             \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (int i=0; i<6; i++) {                                             \
-        engv[ei]+=virial[i]*(acctyp)0.5;                                    \
+  if (offset==0 && ii<inum) {                                               \
+    acctyp4 old=ans[ii];                                                    \
+    old.x+=f.x;                                                             \
+    old.y+=f.y;                                                             \
+    old.z+=f.z;                                                             \
+    ans[ii]=old;                                                            \
+  }                                                                         \
+  if (EVFLAG && (eflag || vflag)) {                                         \
+    int ei=BLOCK_ID_X;                                                      \
+    if (eflag!=2 && vflag!=2) {                                             \
+      if (eflag) {                                                          \
+        simdsync();                                                         \
+        block_reduce_add1(simd_size(), red_acc, tid, energy);               \
+        if (vflag) __syncthreads();                                         \
+        if (tid==0) {                                                       \
+          engv[ei]+=energy*(acctyp)0.5;                                     \
+          ei+=ev_stride;                                                    \
+        }                                                                   \
+      }                                                                     \
+      if (vflag) {                                                          \
+        simdsync();                                                         \
+        block_reduce_arr(6, simd_size(), red_acc, tid, virial);             \
+        if (tid==0) {                                                       \
+          for (int r=0; r<6; r++) {                                         \
+            engv[ei]+=virial[r]*(acctyp)0.5;                                \
+            ei+=ev_stride;                                                  \
+          }                                                                 \
+        }                                                                   \
+      }                                                                     \
+    } else if (offset==0 && ii<inum) {                                      \
+      int ei=ii;                                                            \
+      if (EVFLAG && eflag) {                                                \
+        engv[ei]+=energy*(acctyp)0.5;                                       \
         ei+=inum;                                                           \
       }                                                                     \
+      if (EVFLAG && vflag) {                                                \
+        for (int i=0; i<6; i++) {                                           \
+          engv[ei]+=virial[i]*(acctyp)0.5;                                  \
+          ei+=inum;                                                         \
+        }                                                                   \
+      }                                                                     \
     }                                                                       \
+  }
+
+#else
+
+#define local_allocate_acc_zeta()
+
+#define acc_zeta(z, tid, t_per_atom, offset)                                \
+  if (t_per_atom>1) {                                                       \
+    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
+      z += shfl_down(z, s, t_per_atom);                                     \
+    }                                                                       \
+  }
+
+#if (EVFLAG == 1)
+
+#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom,       \
+                        offset, eflag, vflag, ans, engv, ev_stride)         \
+  if (t_per_atom>1) {                                                       \
+    simd_reduce_add3(t_per_atom, f.x, f.y, f.z);                            \
+    if (vflag==2 || eflag==2) {                                             \
+      if (eflag)                                                            \
+        simd_reduce_add1(t_per_atom,energy);                                \
+      if (vflag)                                                            \
+        simd_reduce_arr(6, t_per_atom,virial);                              \
+    }                                                                       \
+  }                                                                         \
+  if (offset==0 && ii<inum) {                                               \
+    acctyp4 old=ans[ii];                                                    \
+    old.x+=f.x;                                                             \
+    old.y+=f.y;                                                             \
+    old.z+=f.z;                                                             \
+    ans[ii]=old;                                                            \
+  }                                                                         \
+  if (eflag || vflag) {                                                     \
+    if (eflag!=2 && vflag!=2) {                                             \
+      const int vwidth = simd_size();                                       \
+      const int voffset = tid & (simd_size() - 1);                          \
+      const int bnum = tid/simd_size();                                     \
+      int active_subgs = BLOCK_SIZE_X/simd_size();                          \
+      for ( ; active_subgs > 1; active_subgs /= vwidth) {                   \
+        if (active_subgs < BLOCK_SIZE_X/simd_size()) __syncthreads();       \
+        if (bnum < active_subgs) {                                          \
+          if (eflag) {                                                      \
+            simd_reduce_add1(vwidth, energy);                               \
+            if (voffset==0) red_acc[6][bnum] = energy;                      \
+          }                                                                 \
+          if (vflag) {                                                      \
+            simd_reduce_arr(6, vwidth, virial);                             \
+            if (voffset==0)                                                 \
+              for (int r=0; r<6; r++) red_acc[r][bnum]=virial[r];           \
+          }                                                                 \
+        }                                                                   \
+                                                                            \
+        __syncthreads();                                                    \
+        if (tid < active_subgs) {                                           \
+            if (eflag) energy = red_acc[6][tid];                            \
+          if (vflag)                                                        \
+            for (int r = 0; r < 6; r++) virial[r] = red_acc[r][tid];        \
+        } else {                                                            \
+          if (eflag) energy = (acctyp)0;                                    \
+          if (vflag) for (int r = 0; r < 6; r++) virial[r] = (acctyp)0;     \
+        }                                                                   \
+      }                                                                     \
+                                                                            \
+      if (bnum == 0) {                                                      \
+        int ei=BLOCK_ID_X;                                                  \
+        if (eflag) {                                                        \
+          simd_reduce_add1(vwidth, energy);                                 \
+          if (tid==0) {                                                     \
+            engv[ei]+=energy*(acctyp)0.5;                                   \
+            ei+=ev_stride;                                                  \
+          }                                                                 \
+        }                                                                   \
+        if (vflag) {                                                        \
+          simd_reduce_arr(6, vwidth, virial);                               \
+          if (tid==0) {                                                     \
+            for (int r=0; r<6; r++) {                                       \
+              engv[ei]+=virial[r]*(acctyp)0.5;                              \
+              ei+=ev_stride;                                                \
+            }                                                               \
+          }                                                                 \
+        }                                                                   \
+      }                                                                     \
+    } else if (offset==0 && ii<inum) {                                      \
+      int ei=ii;                                                            \
+      if (eflag) {                                                          \
+        engv[ei]+=energy*(acctyp)0.5;                                       \
+        ei+=inum;                                                           \
+      }                                                                     \
+      if (vflag) {                                                          \
+        for (int i=0; i<6; i++) {                                           \
+          engv[ei]+=virial[i]*(acctyp)0.5;                                  \
+          ei+=inum;                                                         \
+        }                                                                   \
+      }                                                                     \
+    }                                                                       \
+  }
+
+#else
+
+#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom,       \
+                        offset, eflag, vflag, ans, engv, ev_stride)         \
+  if (t_per_atom>1)                                                         \
+    simd_reduce_add3(t_per_atom, f.x, f.y, f.z);                            \
+  if (offset==0 && ii<inum) {                                               \
     acctyp4 old=ans[ii];                                                    \
     old.x+=f.x;                                                             \
     old.y+=f.y;                                                             \
@@ -155,63 +216,62 @@ _texture( ts5_tex,int4);
     ans[ii]=old;                                                            \
   }
 
-#define acc_zeta(z, tid, t_per_atom, offset)                                \
-  if (t_per_atom>1) {                                                       \
-    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-      z += shfl_xor(z, s, t_per_atom);                                      \
-    }                                                                       \
-  }
-
+#endif
 #endif
 
 __kernel void k_tersoff_mod_short_nbor(const __global numtyp4 *restrict x_,
-                                   const __global int * dev_nbor,
+                                   const __global numtyp *restrict cutsq_pair,
+                                   const int ntypes, __global int * dev_nbor,
                                    const __global int * dev_packed,
-                                   __global int * dev_short_nbor,
-                                   const numtyp _cutshortsq,
                                    const int inum, const int nbor_pitch,
                                    const int t_per_atom) {
-  __local int n_stride;
-  int tid, ii, offset;
-  atom_info(t_per_atom,ii,tid,offset);
+  const int ii=GLOBAL_ID_X;
+
+  #ifdef ONETYPE
+  const numtyp cutsq=cutsq_pair[ONETYPE];
+  #endif
 
   if (ii<inum) {
-    int nbor, nbor_end;
-    int i, numj;
-    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
-              n_stride,nbor_end,nbor);
+    const int i=dev_packed[ii];
+    int nbor=ii+nbor_pitch;
+    const int numj=dev_packed[nbor];
+    nbor+=nbor_pitch;
+    const int nbor_end=nbor+fast_mul(numj,nbor_pitch);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
+    #ifndef ONETYPE
+    const int itype=ix.w*ntypes;
+    #endif
+    int newj=0;
 
-    int ncount = 0;
-    int m = nbor;
-    dev_short_nbor[m] = 0;
-    int nbor_short = nbor+n_stride;
-
-    for ( ; nbor<nbor_end; nbor+=n_stride) {
-
-      int j=dev_packed[nbor];
-      int nj = j;
-      j &= NEIGHMASK;
+    __global int *out_list=dev_nbor+2*nbor_pitch+ii*t_per_atom;
+    const int out_stride=nbor_pitch*t_per_atom-t_per_atom;
 
+    for ( ; nbor<nbor_end; nbor+=nbor_pitch) {
+      int sj=dev_packed[nbor];
+      int j = sj & NEIGHMASK;
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
 
+      #ifndef ONETYPE
+      const int mtype=jx.w+itype;
+      const numtyp cutsq=cutsq_pair[mtype];
+      #endif
+
       // Compute r12
       numtyp delx = ix.x-jx.x;
       numtyp dely = ix.y-jx.y;
       numtyp delz = ix.z-jx.z;
       numtyp rsq = delx*delx+dely*dely+delz*delz;
 
-      if (rsq<_cutshortsq) {
-        dev_short_nbor[nbor_short] = nj;
-        nbor_short += n_stride;
-        ncount++;
+      if (rsq<cutsq) {
+        *out_list=sj;
+        out_list++;
+        newj++;
+        if ((newj & (t_per_atom-1))==0)
+          out_list+=out_stride;
       }
     } // for nbor
-
-    // store the number of neighbors for each thread
-    dev_short_nbor[m] = ncount;
-
+    dev_nbor[ii+nbor_pitch]=newj;
   } // if ii
 }
 
@@ -228,22 +288,20 @@ __kernel void k_tersoff_mod_zeta(const __global numtyp4 *restrict x_,
                              const __global numtyp4 *restrict ts3_in,
                              const __global numtyp4 *restrict ts4_in,
                              const __global numtyp4 *restrict ts5_in,
-                             const __global numtyp *restrict cutsq,
                              const __global int *restrict map,
                              const __global int *restrict elem2param,
                              const int nelements, const int nparams,
                              __global acctyp4 * zetaij,
                              const __global int * dev_nbor,
-                             const __global int * dev_packed,
-                             const __global int * dev_short_nbor,
                              const int eflag, const int inum,
                              const int nbor_pitch, const int t_per_atom) {
-  __local int tpa_sq,n_stride;
-  tpa_sq = fast_mul(t_per_atom,t_per_atom);
+  const int tpa_sq = fast_mul(t_per_atom,t_per_atom);
 
-  int tid, ii, offset;
+  int tid, ii, offset, n_stride;
   atom_info(tpa_sq,ii,tid,offset);
 
+  local_allocate_acc_zeta();
+
   // must be increased if there will be more than 3 elements in the future.
   __local numtyp4 ts1[SHARED_SIZE];
   __local numtyp4 ts2[SHARED_SIZE];
@@ -264,28 +322,20 @@ __kernel void k_tersoff_mod_zeta(const __global numtyp4 *restrict x_,
 
   if (ii<inum) {
     int nbor_j, nbor_end, i, numj;
-    const __global int* nbor_mem=dev_packed;
     int offset_j=offset/t_per_atom;
-    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
-              n_stride,nbor_end,nbor_j);
+    nbor_info_p(dev_nbor,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
+                n_stride,nbor_end,nbor_j);
     int offset_k=tid & (t_per_atom-1);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
     int itype=ix.w;
     itype=map[itype];
 
-    // recalculate numj and nbor_end for use of the short nbor list
-    if (dev_packed==dev_nbor) {
-      numj = dev_short_nbor[nbor_j];
-      nbor_j += n_stride;
-      nbor_end = nbor_j+fast_mul(numj,n_stride);
-      nbor_mem = dev_short_nbor;
-    }
     int nborj_start = nbor_j;
 
     for ( ; nbor_j<nbor_end; nbor_j+=n_stride) {
 
-      int j=nbor_mem[nbor_j];
+      int j=dev_nbor[nbor_j];
       j &= NEIGHMASK;
 
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
@@ -304,14 +354,8 @@ __kernel void k_tersoff_mod_zeta(const __global numtyp4 *restrict x_,
       z = (acctyp)0;
 
       int nbor_k = nborj_start-offset_j+offset_k;
-      int k_end = nbor_end;
-      if (dev_packed==dev_nbor) {
-        int numk = dev_short_nbor[nbor_k-n_stride];
-        k_end = nbor_k+fast_mul(numk,n_stride);
-      }
-
-      for ( ; nbor_k < k_end; nbor_k+=n_stride) {
-        int k=nbor_mem[nbor_k];
+      for ( ; nbor_k < nbor_end; nbor_k+=n_stride) {
+        int k=dev_nbor[nbor_k];
         k &= NEIGHMASK;
 
         if (k == j) continue;
@@ -327,8 +371,6 @@ __kernel void k_tersoff_mod_zeta(const __global numtyp4 *restrict x_,
         delr2.z = kx.z-ix.z;
         numtyp rsq2 = delr2.x*delr2.x+delr2.y*delr2.y+delr2.z*delr2.z;
 
-        if (rsq2 > cutsq[ijkparam]) continue;
-
         numtyp4 ts1_ijkparam = ts1[ijkparam]; //fetch4(ts1_ijkparam,ijkparam,ts1_tex);
         numtyp ijkparam_lam3 = ts1_ijkparam.z;
         numtyp ijkparam_powermint = ts1_ijkparam.w;
@@ -348,9 +390,6 @@ __kernel void k_tersoff_mod_zeta(const __global numtyp4 *restrict x_,
                   ijkparam_c5, rsq1, rsq2, delr1, delr2);
       }
 
-      // idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor
-      int idx = nbor_j;
-      if (dev_packed==dev_nbor) idx -= n_stride;
       acc_zeta(z, tid, t_per_atom, offset_k);
 
       numtyp4 ts1_ijparam = ts1[ijparam]; //fetch4(ts1_ijparam,ijparam,ts1_tex);
@@ -376,7 +415,7 @@ __kernel void k_tersoff_mod_zeta(const __global numtyp4 *restrict x_,
         zij.y = fpfeng[1];
         zij.z = fpfeng[2];
         zij.w = z;
-        zetaij[idx] = zij;
+        zetaij[nbor_j-2*nbor_pitch] = zij;
       }
 
     } // for nbor
@@ -386,22 +425,20 @@ __kernel void k_tersoff_mod_zeta(const __global numtyp4 *restrict x_,
 __kernel void k_tersoff_mod_repulsive(const __global numtyp4 *restrict x_,
                                   const __global numtyp4 *restrict ts1_in,
                                   const __global numtyp4 *restrict ts2_in,
-                                  const __global numtyp *restrict cutsq,
                                   const __global int *restrict map,
                                   const __global int *restrict elem2param,
                                   const int nelements, const int nparams,
                                   const __global int * dev_nbor,
-                                  const __global int * dev_packed,
-                                  const __global int * dev_short_nbor,
                                   __global acctyp4 *restrict ans,
                                   __global acctyp *restrict engv,
                                   const int eflag, const int vflag,
                                   const int inum, const int nbor_pitch,
-                                  const int t_per_atom) {
-  __local int n_stride;
-  int tid, ii, offset;
+                                  const int t_per_atom, const int ev_stride) {
+  int tid, ii, offset, n_stride;
   atom_info(t_per_atom,ii,tid,offset);
 
+  local_allocate_store_pair();
+
   __local numtyp4 ts1[SHARED_SIZE];
   __local numtyp4 ts2[SHARED_SIZE];
   if (tid<nparams) {
@@ -409,36 +446,28 @@ __kernel void k_tersoff_mod_repulsive(const __global numtyp4 *restrict x_,
     ts2[tid]=ts2_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end, i, numj;
-    const __global int* nbor_mem=dev_packed;
-    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
-              n_stride,nbor_end,nbor);
+    nbor_info_p(dev_nbor,nbor_pitch,t_per_atom,ii,offset,i,numj,
+                n_stride,nbor_end,nbor);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
     int itype=ix.w;
     itype=map[itype];
 
-    // recalculate numj and nbor_end for use of the short nbor list
-    if (dev_packed==dev_nbor) {
-      numj = dev_short_nbor[nbor];
-      nbor += n_stride;
-      nbor_end = nbor+fast_mul(numj,n_stride);
-      nbor_mem = dev_short_nbor;
-    }
-
     for ( ; nbor<nbor_end; nbor+=n_stride) {
 
-      int j=nbor_mem[nbor];
+      int j=dev_nbor[nbor];
       j &= NEIGHMASK;
 
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
@@ -453,8 +482,6 @@ __kernel void k_tersoff_mod_repulsive(const __global numtyp4 *restrict x_,
       numtyp delz = ix.z-jx.z;
       numtyp rsq = delx*delx+dely*dely+delz*delz;
 
-      if (rsq >= cutsq[ijparam]) continue;
-
       numtyp feng[2];
       numtyp ijparam_lam1 = ts1[ijparam].x;
       numtyp4 ts2_ijparam = ts2[ijparam];
@@ -470,9 +497,9 @@ __kernel void k_tersoff_mod_repulsive(const __global numtyp4 *restrict x_,
       f.y+=dely*force;
       f.z+=delz*force;
 
-      if (eflag>0)
+      if (EVFLAG && eflag)
         energy+=feng[1];
-      if (vflag>0) {
+      if (EVFLAG && vflag) {
         virial[0] += delx*delx*force;
         virial[1] += dely*dely*force;
         virial[2] += delz*delz*force;
@@ -481,11 +508,9 @@ __kernel void k_tersoff_mod_repulsive(const __global numtyp4 *restrict x_,
         virial[5] += dely*delz*force;
       }
     } // for nbor
-
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
-
+  store_answers_p(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                  ans,engv,ev_stride);
 }
 
 __kernel void k_tersoff_mod_three_center(const __global numtyp4 *restrict x_,
@@ -493,26 +518,24 @@ __kernel void k_tersoff_mod_three_center(const __global numtyp4 *restrict x_,
                                      const __global numtyp4 *restrict ts2_in,
                                      const __global numtyp4 *restrict ts4_in,
                                      const __global numtyp4 *restrict ts5_in,
-                                     const __global numtyp *restrict cutsq,
                                      const __global int *restrict map,
                                      const __global int *restrict elem2param,
                                      const int nelements, const int nparams,
                                      const __global acctyp4 *restrict zetaij,
                                      const __global int * dev_nbor,
-                                     const __global int * dev_packed,
-                                     const __global int * dev_short_nbor,
                                      __global acctyp4 *restrict ans,
                                      __global acctyp *restrict engv,
                                      const int eflag, const int vflag,
                                      const int inum,  const int nbor_pitch,
                                      const int t_per_atom, const int evatom) {
-  __local int tpa_sq, n_stride;
-  tpa_sq=fast_mul(t_per_atom,t_per_atom);
+  const int tpa_sq=fast_mul(t_per_atom,t_per_atom);
   numtyp lam3, powermint, bigr, bigd, c1, c2, c3, c4, c5, h;
 
-  int tid, ii, offset;
+  int tid, ii, offset, n_stride;
   atom_info(tpa_sq,ii,tid,offset); // offset ranges from 0 to tpa_sq-1
 
+  local_allocate_store_three();
+
   __local numtyp4 ts1[SHARED_SIZE];
   __local numtyp4 ts2[SHARED_SIZE];
   __local numtyp4 ts4[SHARED_SIZE];
@@ -524,46 +547,37 @@ __kernel void k_tersoff_mod_three_center(const __global numtyp4 *restrict x_,
     ts5[tid]=ts5_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
   numtyp tpainv = ucl_recip((numtyp)t_per_atom);
 
   __syncthreads();
 
   if (ii<inum) {
     int i, numj, nbor_j, nbor_end;
-    const __global int* nbor_mem=dev_packed;
     int offset_j=offset/t_per_atom;
-    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
-              n_stride,nbor_end,nbor_j);
+    nbor_info_p(dev_nbor,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
+                n_stride,nbor_end,nbor_j);
     int offset_k=tid & (t_per_atom-1);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
     int itype=ix.w;
     itype=map[itype];
 
-    // recalculate numj and nbor_end for use of the short nbor list
-    if (dev_packed==dev_nbor) {
-      numj = dev_short_nbor[nbor_j];
-      nbor_j += n_stride;
-      nbor_end = nbor_j+fast_mul(numj,n_stride);
-      nbor_mem = dev_short_nbor;
-    }
     int nborj_start = nbor_j;
-
     for ( ; nbor_j<nbor_end; nbor_j+=n_stride) {
 
-      int j=nbor_mem[nbor_j];
+      int j=dev_nbor[nbor_j];
       j &= NEIGHMASK;
 
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
       int jtype=jx.w;
       jtype=map[jtype];
-      int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype];
 
       // Compute r12
       numtyp delr1[3];
@@ -571,26 +585,22 @@ __kernel void k_tersoff_mod_three_center(const __global numtyp4 *restrict x_,
       delr1[1] = jx.y-ix.y;
       delr1[2] = jx.z-ix.z;
       numtyp rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2];
-      if (rsq1 >= cutsq[ijparam]) continue;
 
       numtyp r1 = ucl_sqrt(rsq1);
       numtyp r1inv = ucl_rsqrt(rsq1);
 
       // look up for zeta_ij
-      // idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor
-      int idx = nbor_j;
-      if (dev_packed==dev_nbor) idx -= n_stride;
-      acctyp4 zeta_ij = zetaij[idx]; // fetch(zeta_ij,idx,zeta_tex);
+      acctyp4 zeta_ij = zetaij[nbor_j-2*nbor_pitch];
       numtyp force = zeta_ij.x*tpainv;
       numtyp prefactor = zeta_ij.y;
       f.x += delr1[0]*force;
       f.y += delr1[1]*force;
       f.z += delr1[2]*force;
 
-      if (eflag>0) {
+      if (EVFLAG && eflag) {
         energy+=zeta_ij.z*tpainv;
       }
-      if (vflag>0) {
+      if (EVFLAG && vflag) {
         numtyp mforce = -force;
         virial[0] += delr1[0]*delr1[0]*mforce;
         virial[1] += delr1[1]*delr1[1]*mforce;
@@ -601,14 +611,8 @@ __kernel void k_tersoff_mod_three_center(const __global numtyp4 *restrict x_,
       }
 
       int nbor_k = nborj_start-offset_j+offset_k;
-      int k_end = nbor_end;
-      if (dev_packed==dev_nbor) {
-        int numk = dev_short_nbor[nbor_k-n_stride];
-        k_end = nbor_k+fast_mul(numk,n_stride);
-      }
-
-      for ( ; nbor_k<k_end; nbor_k+=n_stride) {
-        int k=nbor_mem[nbor_k];
+      for ( ; nbor_k<nbor_end; nbor_k+=n_stride) {
+        int k=dev_nbor[nbor_k];
         k &= NEIGHMASK;
 
         if (j == k) continue;
@@ -624,7 +628,6 @@ __kernel void k_tersoff_mod_three_center(const __global numtyp4 *restrict x_,
         delr2[2] = kx.z-ix.z;
         numtyp rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
 
-        if (rsq2 > cutsq[ijkparam]) continue;
         numtyp r2 = ucl_sqrt(rsq2);
         numtyp r2inv = ucl_rsqrt(rsq2);
 
@@ -643,7 +646,7 @@ __kernel void k_tersoff_mod_three_center(const __global numtyp4 *restrict x_,
         numtyp4 ts5_ijkparam = ts5[ijkparam]; //fetch4(ts5_ijkparam,ijkparam,ts5_tex);
         c5 = ts5_ijkparam.x;
         h = ts5_ijkparam.y;
-        if (vflag>0)
+        if (EVFLAG && vflag)
           attractive(bigr, bigd, powermint, lam3, h, c1, c2, c3, c4, c5,
                      prefactor, r1, r1inv, r2, r2inv, delr1, delr2, fi, fj, fk);
         else
@@ -653,7 +656,7 @@ __kernel void k_tersoff_mod_three_center(const __global numtyp4 *restrict x_,
         f.y += fi[1];
         f.z += fi[2];
 
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           acctyp v[6];
           numtyp pre = (numtyp)2.0;
           if (evatom==1) pre = TWOTHIRD;
@@ -669,10 +672,9 @@ __kernel void k_tersoff_mod_three_center(const __global numtyp4 *restrict x_,
         }
       } // nbor_k
     } // for nbor_j
-
-    store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,
-                     offset,eflag,vflag,ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,tpa_sq,
+                offset,eflag,vflag,ans,engv);
 }
 
 __kernel void k_tersoff_mod_three_end(const __global numtyp4 *restrict x_,
@@ -680,27 +682,25 @@ __kernel void k_tersoff_mod_three_end(const __global numtyp4 *restrict x_,
                                   const __global numtyp4 *restrict ts2_in,
                                   const __global numtyp4 *restrict ts4_in,
                                   const __global numtyp4 *restrict ts5_in,
-                                  const __global numtyp *restrict cutsq,
                                   const __global int *restrict map,
                                   const __global int *restrict elem2param,
                                   const int nelements, const int nparams,
                                   const __global acctyp4 *restrict zetaij,
                                   const __global int * dev_nbor,
-                                  const __global int * dev_packed,
                                   const __global int * dev_ilist,
-                                  const __global int * dev_short_nbor,
                                   __global acctyp4 *restrict ans,
                                   __global acctyp *restrict engv,
                                   const int eflag, const int vflag,
                                   const int inum,  const int nbor_pitch,
                                   const int t_per_atom, const int gpu_nbor) {
-  __local int tpa_sq, n_stride;
-  tpa_sq=fast_mul(t_per_atom,t_per_atom);
+  const int tpa_sq=fast_mul(t_per_atom,t_per_atom);
   numtyp lam3, powermint, bigr, bigd, c1, c2, c3, c4, c5, h;
 
-  int tid, ii, offset;
+  int tid, ii, offset, n_stride;
   atom_info(tpa_sq,ii,tid,offset);
 
+  local_allocate_store_three();
+
   __local numtyp4 ts1[SHARED_SIZE];
   __local numtyp4 ts2[SHARED_SIZE];
   __local numtyp4 ts4[SHARED_SIZE];
@@ -712,23 +712,25 @@ __kernel void k_tersoff_mod_three_end(const __global numtyp4 *restrict x_,
     ts5[tid]=ts5_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
-  __local int ijnum_shared[BLOCK_PAIR];
+  #ifdef LAL_SIMD_IP_SYNC
+  __local int localk[BLOCK_PAIR];
+  #endif
 
   __syncthreads();
 
   if (ii<inum) {
     int i, numj, nbor_j, nbor_end, k_end;
-    const __global int* nbor_mem=dev_packed;
     int offset_j=offset/t_per_atom;
-    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
-              n_stride,nbor_end,nbor_j);
+    nbor_info_p(dev_nbor,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
+                n_stride,nbor_end,nbor_j);
     int offset_k=tid & (t_per_atom-1);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
@@ -737,17 +739,9 @@ __kernel void k_tersoff_mod_three_end(const __global numtyp4 *restrict x_,
 
     numtyp tpainv = ucl_recip((numtyp)t_per_atom);
 
-    // recalculate numj and nbor_end for use of the short nbor list
-    if (dev_packed==dev_nbor) {
-      numj = dev_short_nbor[nbor_j];
-      nbor_j += n_stride;
-      nbor_end = nbor_j+fast_mul(numj,n_stride);
-      nbor_mem = dev_short_nbor;
-    }
-
     for ( ; nbor_j<nbor_end; nbor_j+=n_stride) {
 
-      int j=nbor_mem[nbor_j];
+      int j=dev_nbor[nbor_j];
       j &= NEIGHMASK;
 
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
@@ -766,62 +760,51 @@ __kernel void k_tersoff_mod_three_end(const __global numtyp4 *restrict x_,
       mdelr1[1] = -delr1[1];
       mdelr1[2] = -delr1[2];
 
-      int nbor_k,numk;
-      if (dev_nbor==dev_packed) {
-        if (gpu_nbor) nbor_k=j+nbor_pitch;
-        else nbor_k=dev_ilist[j]+nbor_pitch;
-        numk=dev_nbor[nbor_k];
-        nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
-        k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk & (t_per_atom-1));
-        nbor_k+=offset_k;
-      } else {
-        nbor_k=dev_ilist[j]+nbor_pitch;
-        numk=dev_nbor[nbor_k];
-        nbor_k+=nbor_pitch;
-        nbor_k=dev_nbor[nbor_k];
-        k_end=nbor_k+numk;
-        nbor_k+=offset_k;
-      }
+      int nbor_k;
+      if (gpu_nbor) nbor_k=j+nbor_pitch;
+      else nbor_k=dev_ilist[j]+nbor_pitch;
+      const int numk=dev_nbor[nbor_k];
+      nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
+      k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk & (t_per_atom-1));
+      nbor_k+=offset_k;
 
-      // recalculate numk and k_end for the use of short neighbor list
-      if (dev_packed==dev_nbor) {
-        numk = dev_short_nbor[nbor_k];
-        nbor_k += n_stride;
-        k_end = nbor_k+fast_mul(numk,n_stride);
-      }
       int nbork_start = nbor_k;
-
       // look up for zeta_ji: find i in the j's neighbor list
+      #ifdef LAL_SIMD_IP_SYNC
       int m = tid / t_per_atom;
-      int ijnum = -1;
+      #endif
+      int ijnum;
       for ( ; nbor_k<k_end; nbor_k+=n_stride) {
-        int k=nbor_mem[nbor_k];
+        int k=dev_nbor[nbor_k];
         k &= NEIGHMASK;
         if (k == i) {
+          #ifdef LAL_SIMD_IP_SYNC
+          localk[m] = nbor_k;
+          #else
           ijnum = nbor_k;
-          ijnum_shared[m] = ijnum;
+          #endif
           break;
         }
       }
 
       numtyp r1 = ucl_sqrt(rsq1);
       numtyp r1inv = ucl_rsqrt(rsq1);
-      if (ijnum < 0) ijnum = ijnum_shared[m];
+      #ifdef LAL_SIMD_IP_SYNC
+      simdsync();
+      ijnum = localk[m];
+      #endif
 
-      // idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor
-      int idx = ijnum;
-      if (dev_packed==dev_nbor) idx -= n_stride;
-      acctyp4 zeta_ji = zetaij[idx]; // fetch(zeta_ji,idx,zeta_tex);
+      acctyp4 zeta_ji = zetaij[ijnum-2*nbor_pitch];
       numtyp force = zeta_ji.x*tpainv;
       numtyp prefactor_ji = zeta_ji.y;
       f.x += delr1[0]*force;
       f.y += delr1[1]*force;
       f.z += delr1[2]*force;
 
-      if (eflag>0) {
+      if (EVFLAG && eflag) {
         energy+=zeta_ji.z*tpainv;
       }
-      if (vflag>0) {
+      if (EVFLAG && vflag) {
         numtyp mforce = -force;
         virial[0] += mdelr1[0]*mdelr1[0]*mforce;
         virial[1] += mdelr1[1]*mdelr1[1]*mforce;
@@ -833,7 +816,7 @@ __kernel void k_tersoff_mod_three_end(const __global numtyp4 *restrict x_,
 
       // attractive forces
       for (nbor_k = nbork_start ; nbor_k<k_end; nbor_k+=n_stride) {
-        int k=nbor_mem[nbor_k];
+        int k=dev_nbor[nbor_k];
         k &= NEIGHMASK;
 
         if (k == i) continue;
@@ -874,11 +857,7 @@ __kernel void k_tersoff_mod_three_end(const __global numtyp4 *restrict x_,
         f.y += fi[1];
         f.z += fi[2];
 
-        // idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor
-        int idx = nbor_k;
-        if (dev_packed==dev_nbor) idx -= n_stride;
-
-        acctyp4 zeta_jk = zetaij[idx]; // fetch(zeta_jk,idx,zeta_tex);
+        acctyp4 zeta_jk = zetaij[nbor_k-2*nbor_pitch];
         numtyp prefactor_jk = zeta_jk.y;
         int jkiparam=elem2param[jtype*nelements*nelements+ktype*nelements+itype];
         ts1_param = ts1[jkiparam]; //fetch4(ts1_jkiparam,jkiparam,ts1_tex);
@@ -902,15 +881,14 @@ __kernel void k_tersoff_mod_three_end(const __global numtyp4 *restrict x_,
         f.z += fi[2];
       } // for nbor_k
     } // for nbor_j
-
-    #ifdef THREE_CONCURRENT
-    store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset,
-                  eflag,vflag,ans,engv);
-    #else
-    store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset,
-                    eflag,vflag,ans,engv);
-    #endif
   } // if ii
+  #ifdef THREE_CONCURRENT
+  store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset,
+                eflag,vflag,ans,engv);
+  #else
+  store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset,
+                  eflag,vflag,ans,engv,NUM_BLOCKS_X);
+  #endif
 }
 
 __kernel void k_tersoff_mod_three_end_vatom(const __global numtyp4 *restrict x_,
@@ -918,27 +896,25 @@ __kernel void k_tersoff_mod_three_end_vatom(const __global numtyp4 *restrict x_,
                                         const __global numtyp4 *restrict ts2_in,
                                         const __global numtyp4 *restrict ts4_in,
                                         const __global numtyp4 *restrict ts5_in,
-                                        const __global numtyp *restrict cutsq,
                                         const __global int *restrict map,
                                         const __global int *restrict elem2param,
                                         const int nelements, const int nparams,
                                         const __global acctyp4 *restrict zetaij,
                                         const __global int * dev_nbor,
-                                        const __global int * dev_packed,
                                         const __global int * dev_ilist,
-                                        const __global int * dev_short_nbor,
                                         __global acctyp4 *restrict ans,
                                         __global acctyp *restrict engv,
                                         const int eflag, const int vflag,
                                         const int inum,  const int nbor_pitch,
                                         const int t_per_atom, const int gpu_nbor) {
-  __local int tpa_sq, n_stride;
-  tpa_sq=fast_mul(t_per_atom,t_per_atom);
+  const int tpa_sq=fast_mul(t_per_atom,t_per_atom);
   numtyp lam3, powermint, bigr, bigd, c1, c2, c3, c4, c5, h;
 
-  int tid, ii, offset;
+  int tid, ii, offset, n_stride;
   atom_info(tpa_sq,ii,tid,offset);
 
+  local_allocate_store_three();
+
   __local numtyp4 ts1[SHARED_SIZE];
   __local numtyp4 ts2[SHARED_SIZE];
   __local numtyp4 ts4[SHARED_SIZE];
@@ -950,23 +926,25 @@ __kernel void k_tersoff_mod_three_end_vatom(const __global numtyp4 *restrict x_,
     ts5[tid]=ts5_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
-  __local int ijnum_shared[BLOCK_PAIR];
+  #ifdef LAL_SIMD_IP_SYNC
+  __local int localk[BLOCK_PAIR];
+  #endif
 
   __syncthreads();
 
   if (ii<inum) {
     int i, numj, nbor_j, nbor_end, k_end;
-    const __global int* nbor_mem = dev_packed;
     int offset_j=offset/t_per_atom;
-    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
-              n_stride,nbor_end,nbor_j);
+    nbor_info_p(dev_nbor,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
+                n_stride,nbor_end,nbor_j);
     int offset_k=tid & (t_per_atom-1);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
@@ -975,17 +953,9 @@ __kernel void k_tersoff_mod_three_end_vatom(const __global numtyp4 *restrict x_,
 
     numtyp tpainv = ucl_recip((numtyp)t_per_atom);
 
-    // recalculate numj and nbor_end for use of the short nbor list
-    if (dev_packed==dev_nbor) {
-      numj = dev_short_nbor[nbor_j];
-      nbor_j += n_stride;
-      nbor_end = nbor_j+fast_mul(numj,n_stride);
-      nbor_mem = dev_short_nbor;
-    }
-
     for ( ; nbor_j<nbor_end; nbor_j+=n_stride) {
 
-      int j=nbor_mem[nbor_j];
+      int j=dev_nbor[nbor_j];
       j &= NEIGHMASK;
 
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
@@ -1004,62 +974,52 @@ __kernel void k_tersoff_mod_three_end_vatom(const __global numtyp4 *restrict x_,
       mdelr1[1] = -delr1[1];
       mdelr1[2] = -delr1[2];
 
-      int nbor_k,numk;
-      if (dev_nbor==dev_packed) {
-        if (gpu_nbor) nbor_k=j+nbor_pitch;
-        else nbor_k=dev_ilist[j]+nbor_pitch;
-        numk=dev_nbor[nbor_k];
-        nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
-        k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk & (t_per_atom-1));
-        nbor_k+=offset_k;
-      } else {
-        nbor_k=dev_ilist[j]+nbor_pitch;
-        numk=dev_nbor[nbor_k];
-        nbor_k+=nbor_pitch;
-        nbor_k=dev_nbor[nbor_k];
-        k_end=nbor_k+numk;
-        nbor_k+=offset_k;
-      }
+      int nbor_k;
+      if (gpu_nbor) nbor_k=j+nbor_pitch;
+      else nbor_k=dev_ilist[j]+nbor_pitch;
+      const int numk=dev_nbor[nbor_k];
+      nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
+      k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk & (t_per_atom-1));
+      nbor_k+=offset_k;
 
-      // recalculate numk and k_end for the use of short neighbor list
-      if (dev_packed==dev_nbor) {
-        numk = dev_short_nbor[nbor_k];
-        nbor_k += n_stride;
-        k_end = nbor_k+fast_mul(numk,n_stride);
-      }
       int nbork_start = nbor_k;
 
       // look up for zeta_ji
+      #ifdef LAL_SIMD_IP_SYNC
       int m = tid / t_per_atom;
-      int ijnum = -1;
+      #endif
+      int ijnum;
       for ( ; nbor_k<k_end; nbor_k+=n_stride) {
-        int k=nbor_mem[nbor_k];
+        int k=dev_nbor[nbor_k];
         k &= NEIGHMASK;
         if (k == i) {
+          #ifdef LAL_SIMD_IP_SYNC
+          localk[m] = nbor_k;
+          #else
           ijnum = nbor_k;
-          ijnum_shared[m] = ijnum;
+          #endif
           break;
         }
       }
 
       numtyp r1 = ucl_sqrt(rsq1);
       numtyp r1inv = ucl_rsqrt(rsq1);
-      if (ijnum < 0) ijnum = ijnum_shared[m];
+      #ifdef LAL_SIMD_IP_SYNC
+      simdsync();
+      ijnum = localk[m];
+      #endif
 
-      // idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor
-      int idx = ijnum;
-      if (dev_packed==dev_nbor) idx -= n_stride;
-      acctyp4 zeta_ji = zetaij[idx]; //  fetch(zeta_ji,idx,zeta_tex);
+      acctyp4 zeta_ji = zetaij[ijnum-2*nbor_pitch];
       numtyp force = zeta_ji.x*tpainv;
       numtyp prefactor_ji = zeta_ji.y;
       f.x += delr1[0]*force;
       f.y += delr1[1]*force;
       f.z += delr1[2]*force;
 
-      if (eflag>0) {
+      if (EVFLAG && eflag) {
         energy+=zeta_ji.z*tpainv;
       }
-      if (vflag>0) {
+      if (EVFLAG && vflag) {
         numtyp mforce = -force;
         virial[0] += mdelr1[0]*mdelr1[0]*mforce;
         virial[1] += mdelr1[1]*mdelr1[1]*mforce;
@@ -1071,7 +1031,7 @@ __kernel void k_tersoff_mod_three_end_vatom(const __global numtyp4 *restrict x_,
 
       // attractive forces
       for (nbor_k = nbork_start; nbor_k<k_end; nbor_k+=n_stride) {
-        int k=nbor_mem[nbor_k];
+        int k=dev_nbor[nbor_k];
         k &= NEIGHMASK;
 
         if (k == i) continue;
@@ -1086,8 +1046,6 @@ __kernel void k_tersoff_mod_three_end_vatom(const __global numtyp4 *restrict x_,
         delr2[1] = kx.y-jx.y;
         delr2[2] = kx.z-jx.z;
         numtyp rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
-
-        if (rsq2 > cutsq[jikparam]) continue;
         numtyp r2 = ucl_sqrt(rsq2);
         numtyp r2inv = ucl_rsqrt(rsq2);
 
@@ -1120,10 +1078,7 @@ __kernel void k_tersoff_mod_three_end_vatom(const __global numtyp4 *restrict x_,
         virial[4] += TWOTHIRD*(mdelr1[0]*fj[2] + delr2[0]*fk[2]);
         virial[5] += TWOTHIRD*(mdelr1[1]*fj[2] + delr2[1]*fk[2]);
 
-        // idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor
-        int idx = nbor_k;
-        if (dev_packed==dev_nbor) idx -= n_stride;
-        acctyp4 zeta_jk = zetaij[idx]; // fetch(zeta_jk,idx,zeta_tex);
+        acctyp4 zeta_jk = zetaij[nbor_k-2*nbor_pitch];
         numtyp prefactor_jk = zeta_jk.y;
 
         int jkiparam=elem2param[jtype*nelements*nelements+ktype*nelements+itype];
@@ -1155,14 +1110,13 @@ __kernel void k_tersoff_mod_three_end_vatom(const __global numtyp4 *restrict x_,
         virial[5] += TWOTHIRD*(delr2[1]*fj[2] + mdelr1[1]*fk[2]);
       }
     } // for nbor
-
-    #ifdef THREE_CONCURRENT
-    store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset,
-                  eflag,vflag,ans,engv);
-    #else
-    store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset,
-                    eflag,vflag,ans,engv);
-    #endif
   } // if ii
+  #ifdef THREE_CONCURRENT
+  store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset,
+                eflag,vflag,ans,engv);
+  #else
+  store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset,
+                  eflag,vflag,ans,engv,NUM_BLOCKS_X);
+  #endif
 }
 
diff --git a/lib/gpu/lal_tersoff_mod.h b/lib/gpu/lal_tersoff_mod.h
index 29a561c71d..0baa1307cb 100644
--- a/lib/gpu/lal_tersoff_mod.h
+++ b/lib/gpu/lal_tersoff_mod.h
@@ -63,7 +63,7 @@ class TersoffMod : public BaseThree<numtyp, acctyp> {
   bool shared_types;
 
   /// Number of atom types
-  int _lj_types;
+  int _ntypes;
 
   /// ts1.x = lam1, ts1.y = lam2,  ts1.z = lam3, ts1.w = powermint
   UCL_D_Vec<numtyp4> ts1;
@@ -76,7 +76,7 @@ class TersoffMod : public BaseThree<numtyp, acctyp> {
   /// ts5.x = c5, ts5.y = h
   UCL_D_Vec<numtyp4> ts5;
 
-  UCL_D_Vec<numtyp> cutsq;
+  UCL_D_Vec<numtyp> cutsq_pair;
 
   UCL_D_Vec<int> elem2param;
   UCL_D_Vec<int> map;
@@ -87,13 +87,11 @@ class TersoffMod : public BaseThree<numtyp, acctyp> {
   /// zetaij.w = zetaij
   UCL_D_Vec<acctyp4>   _zetaij;
 
-  UCL_Kernel k_zeta;
-  UCL_Texture ts1_tex, ts2_tex, ts3_tex, ts4_tex, ts5_tex;
-  numtyp _cutshortsq;
+  UCL_Kernel k_zeta, k_zeta_noev, *k_zeta_selt;
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag, const int evatom);
+  int loop(const int eflag, const int vflag, const int evatom, bool &success);
 };
 
 }
diff --git a/lib/gpu/lal_tersoff_mod_ext.cpp b/lib/gpu/lal_tersoff_mod_ext.cpp
index cce9df8713..cac284fb70 100644
--- a/lib/gpu/lal_tersoff_mod_ext.cpp
+++ b/lib/gpu/lal_tersoff_mod_ext.cpp
@@ -63,7 +63,7 @@ int tersoff_mod_gpu_init(const int ntypes, const int inum, const int nall,
 
   int init_ok=0;
   if (world_me==0)
-    init_ok=TSMMF.init(ntypes, inum, nall, 300, cell_size, gpu_split, screen,
+    init_ok=TSMMF.init(ntypes, inum, nall, max_nbors, cell_size, gpu_split, screen,
                       host_map, nelements, host_elem2param, nparams,
                       ts_lam1, ts_lam2, ts_lam3, ts_powermint,
                       ts_biga, ts_bigb, ts_bigr, ts_bigd, ts_c1, ts_c2,
@@ -84,7 +84,7 @@ int tersoff_mod_gpu_init(const int ntypes, const int inum, const int nall,
       fflush(screen);
     }
     if (gpu_rank==i && world_me!=0)
-      init_ok=TSMMF.init(ntypes, inum, nall, 300, cell_size, gpu_split, screen,
+      init_ok=TSMMF.init(ntypes, inum, nall, max_nbors, cell_size, gpu_split, screen,
                         host_map, nelements, host_elem2param, nparams,
                         ts_lam1, ts_lam2, ts_lam3, ts_powermint,
                         ts_biga, ts_bigb, ts_bigr, ts_bigd, ts_c1, ts_c2,
@@ -99,7 +99,7 @@ int tersoff_mod_gpu_init(const int ntypes, const int inum, const int nall,
     fprintf(screen,"\n");
 
   if (init_ok==0)
-    TSMMF.estimate_gpu_overhead();
+    TSMMF.estimate_gpu_overhead(1);
   return init_ok;
 }
 
diff --git a/lib/gpu/lal_tersoff_zbl.cpp b/lib/gpu/lal_tersoff_zbl.cpp
index 7d254d568d..4456712b0a 100644
--- a/lib/gpu/lal_tersoff_zbl.cpp
+++ b/lib/gpu/lal_tersoff_zbl.cpp
@@ -39,7 +39,7 @@ TersoffZT::~TersoffZBL() {
 
 template <class numtyp, class acctyp>
 int TersoffZT::bytes_per_atom(const int max_nbors) const {
-  return this->bytes_per_atom_atomic(max_nbors);
+  return this->bytes_per_atom_atomic(max_nbors)+max_nbors*sizeof(acctyp)*4;
 }
 
 template <class numtyp, class acctyp>
@@ -59,34 +59,78 @@ int TersoffZT::init(const int ntypes, const int nlocal, const int nall,
                     const double global_a_0, const double global_epsilon_0,
                     const double* host_cutsq)
 {
+  int oldparam=-1;
+  int onetype=-1;
+  int onetype3=0;
+  int spq=1;
+  int mtypes=0;
+  #ifdef USE_OPENCL
+  for (int ii=1; ii<ntypes; ii++) {
+    const int i=host_map[ii];
+    for (int jj=1; jj<ntypes; jj++) {
+      const int j=host_map[jj];
+      for (int kk=1; kk<ntypes; kk++) {
+        const int k=host_map[kk];
+        if (i<0 || j<0 || k<0) continue;
+        const int ijkparam = host_elem2param[i][j][k];
+        if (oldparam!=ijkparam) {
+          oldparam=ijkparam;
+          onetype=ntypes*ii+jj;
+          onetype3=ijkparam;
+          mtypes++;
+        }
+      }
+    }
+  }
+  if (mtypes>1) onetype=-1;
+  #endif
+
   int success;
   success=this->init_three(nlocal,nall,max_nbors,0,cell_size,gpu_split,
                            _screen,tersoff_zbl,"k_tersoff_zbl_repulsive",
-                           "k_tersoff_zbl_three_center", "k_tersoff_zbl_three_end",
-                           "k_tersoff_zbl_short_nbor");
+                           "k_tersoff_zbl_three_center",
+                           "k_tersoff_zbl_three_end",
+                           "k_tersoff_zbl_short_nbor",onetype,onetype3,0,1);
   if (success!=0)
     return success;
 
   int ef_nall=nall;
   if (ef_nall==0)
     ef_nall=2000;
-  _zetaij.alloc(ef_nall*max_nbors,*(this->ucl_device),UCL_READ_WRITE);
+  if (this->nbor->max_nbors())
+    _zetaij.alloc(ef_nall*this->nbor->max_nbors(),*(this->ucl_device),
+                 UCL_READ_WRITE);
 
   k_zeta.set_function(*(this->pair_program),"k_tersoff_zbl_zeta");
+  #if defined(LAL_OCL_EV_JIT)
+  k_zeta_noev.set_function(*(this->pair_program_noev),"k_tersoff_zbl_zeta");
+  #else
+  k_zeta_selt = &k_zeta;
+  #endif
 
-  // If atom type constants fit in shared memory use fast kernel
-  int lj_types=ntypes;
-  shared_types=false;
-  int max_shared_types=this->device->max_shared_types();
-  if (lj_types<=max_shared_types && this->_block_size>=max_shared_types) {
-    lj_types=max_shared_types;
-    shared_types=true;
-  }
-  _lj_types=lj_types;
-
+  _ntypes = ntypes;
   _nparams = nparams;
   _nelements = nelements;
 
+  UCL_H_Vec<numtyp> host_write(ntypes*ntypes,*(this->ucl_device),
+                               UCL_READ_WRITE);
+  host_write.zero();
+  cutsq_pair.alloc(ntypes*ntypes,*(this->ucl_device),UCL_READ_ONLY);
+  for (int ii=1; ii<ntypes; ii++) {
+    const int i=host_map[ii];
+    for (int jj=1; jj<ntypes; jj++) {
+      const int j=host_map[jj];
+      for (int kk=1; kk<ntypes; kk++) {
+        const int k=host_map[kk];
+        if (i<0 || j<0 || k<0) continue;
+        const int ijkparam = host_elem2param[i][j][k];
+        if (host_cutsq[ijkparam]>host_write[ii*ntypes+jj])
+          host_write[ii*ntypes+jj]=host_cutsq[ijkparam];
+      }
+    }
+  }
+  ucl_copy(cutsq_pair,host_write,ntypes*ntypes);
+
   UCL_H_Vec<numtyp4> dview(nparams,*(this->ucl_device),
                            UCL_WRITE_ONLY);
 
@@ -108,8 +152,6 @@ int TersoffZT::init(const int ntypes, const int nlocal, const int nall,
   }
 
   ucl_copy(ts1,dview,false);
-  ts1_tex.get_texture(*(this->pair_program),"ts1_tex");
-  ts1_tex.bind_float(ts1,4);
 
   ts2.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
 
@@ -121,8 +163,6 @@ int TersoffZT::init(const int ntypes, const int nlocal, const int nall,
   }
 
   ucl_copy(ts2,dview,false);
-  ts2_tex.get_texture(*(this->pair_program),"ts2_tex");
-  ts2_tex.bind_float(ts2,4);
 
   ts3.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
 
@@ -134,8 +174,6 @@ int TersoffZT::init(const int ntypes, const int nlocal, const int nall,
   }
 
   ucl_copy(ts3,dview,false);
-  ts3_tex.get_texture(*(this->pair_program),"ts3_tex");
-  ts3_tex.bind_float(ts3,4);
 
   ts4.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
 
@@ -147,8 +185,6 @@ int TersoffZT::init(const int ntypes, const int nlocal, const int nall,
   }
 
   ucl_copy(ts4,dview,false);
-  ts4_tex.get_texture(*(this->pair_program),"ts4_tex");
-  ts4_tex.bind_float(ts4,4);
 
   ts5.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
 
@@ -160,8 +196,6 @@ int TersoffZT::init(const int ntypes, const int nlocal, const int nall,
   }
 
   ucl_copy(ts5,dview,false);
-  ts5_tex.get_texture(*(this->pair_program),"ts5_tex");
-  ts5_tex.bind_float(ts5,4);
 
   ts6.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
 
@@ -173,20 +207,6 @@ int TersoffZT::init(const int ntypes, const int nlocal, const int nall,
   }
 
   ucl_copy(ts6,dview,false);
-  ts6_tex.get_texture(*(this->pair_program),"ts6_tex");
-  ts6_tex.bind_float(ts6,4);
-
-  UCL_H_Vec<numtyp> cutsq_view(nparams,*(this->ucl_device),
-                               UCL_WRITE_ONLY);
-  double cutsqmax = 0.0;
-  for (int i=0; i<nparams; i++) {
-    cutsq_view[i]=static_cast<numtyp>(host_cutsq[i]);
-    if (cutsqmax < host_cutsq[i]) cutsqmax = host_cutsq[i];
-  }
-  cutsq.alloc(nparams,*(this->ucl_device),UCL_READ_ONLY);
-  ucl_copy(cutsq,cutsq_view,false);
-
-  _cutshortsq = static_cast<numtyp>(cutsqmax);
 
   UCL_H_Vec<int> dview_elem2param(nelements*nelements*nelements,
                            *(this->ucl_device), UCL_WRITE_ONLY);
@@ -203,11 +223,11 @@ int TersoffZT::init(const int ntypes, const int nlocal, const int nall,
 
   ucl_copy(elem2param,dview_elem2param,false);
 
-  UCL_H_Vec<int> dview_map(lj_types, *(this->ucl_device), UCL_WRITE_ONLY);
+  UCL_H_Vec<int> dview_map(ntypes, *(this->ucl_device), UCL_WRITE_ONLY);
   for (int i = 0; i < ntypes; i++)
     dview_map[i] = host_map[i];
 
-  map.alloc(lj_types,*(this->ucl_device), UCL_READ_ONLY);
+  map.alloc(ntypes,*(this->ucl_device), UCL_READ_ONLY);
   ucl_copy(map,dview_map,false);
 
   _global_e = global_e;
@@ -216,8 +236,8 @@ int TersoffZT::init(const int ntypes, const int nlocal, const int nall,
 
   _allocated=true;
   this->_max_bytes=ts1.row_bytes()+ts2.row_bytes()+ts3.row_bytes()+
-    ts4.row_bytes()+ts5.row_bytes()+cutsq.row_bytes()+
-    map.row_bytes()+elem2param.row_bytes()+_zetaij.row_bytes();
+    ts4.row_bytes()+ts5.row_bytes()+map.row_bytes()+elem2param.row_bytes()+
+    _zetaij.row_bytes();
   return 0;
 }
 
@@ -233,12 +253,15 @@ void TersoffZT::clear() {
   ts4.clear();
   ts5.clear();
   ts6.clear();
-  cutsq.clear();
+  cutsq_pair.clear();
   map.clear();
   elem2param.clear();
   _zetaij.clear();
 
   k_zeta.clear();
+  #if defined(LAL_OCL_EV_JIT)
+  k_zeta_noev.clear();
+  #endif
 
   this->clear_atomic();
 }
@@ -254,75 +277,54 @@ double TersoffZT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void TersoffZT::loop(const bool _eflag, const bool _vflag, const int evatom) {
-  // Compute the block size and grid size to keep all cores busy
-  int BX=this->block_pair();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
-  // build the short neighbor list
-  int ainum=this->_ainum;
-  int nbor_pitch=this->nbor->nbor_pitch();
-  int GX=static_cast<int>(ceil(static_cast<double>(ainum)/
-                               (BX/this->_threads_per_atom)));
-
-  this->k_short_nbor.set_size(GX,BX);
-  this->k_short_nbor.run(&this->atom->x, &this->nbor->dev_nbor,
-                         &this->_nbor_data->begin(),
-                         &this->dev_short_nbor, &_cutshortsq, &ainum,
-                         &nbor_pitch, &this->_threads_per_atom);
+int TersoffZT::loop(const int eflag, const int vflag, const int evatom,
+                    bool &success) {
+  const int nbor_pitch=this->nbor->nbor_pitch();
 
   // re-allocate zetaij if necessary
   int nall = this->_nall;
-  if (nall*this->_max_nbors > _zetaij.cols()) {
+  if (nall*this->nbor->max_nbors() > _zetaij.cols()) {
     int _nmax=static_cast<int>(static_cast<double>(nall)*1.10);
-    _zetaij.resize(this->_max_nbors*_nmax);
+    _zetaij.clear();
+    success = success && (_zetaij.alloc(this->nbor->max_nbors()*_nmax,
+                                        *(this->ucl_device),
+                                        UCL_READ_WRITE) == UCL_SUCCESS);
+    if (!success) return 0;
   }
 
-  nbor_pitch=this->nbor->nbor_pitch();
-  GX=static_cast<int>(ceil(static_cast<double>(this->_ainum)/
-                               (BX/(JTHREADS*KTHREADS))));
-
-  this->k_zeta.set_size(GX,BX);
-  this->k_zeta.run(&this->atom->x, &ts1, &ts2, &ts3, &ts4, &ts5, &ts6, &cutsq,
-                   &map, &elem2param, &_nelements, &_nparams, &_zetaij,
-                   &this->nbor->dev_nbor, &this->_nbor_data->begin(),
-                   &this->dev_short_nbor,
-                   &eflag, &this->_ainum, &nbor_pitch, &this->_threads_per_atom);
-
-  ainum=this->ans->inum();
-  nbor_pitch=this->nbor->nbor_pitch();
-  GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
-                               (BX/this->_threads_per_atom)));
-
+  // build the short neighbor list
+  int ainum=this->_ainum;
   this->time_pair.start();
-  this->k_pair.set_size(GX,BX);
-  this->k_pair.run(&this->atom->x, &ts1, &ts2, &ts6,
-                   &_global_e, &_global_a_0, &_global_epsilon_0, &cutsq,
-                   &map, &elem2param, &_nelements, &_nparams,
-                   &this->nbor->dev_nbor, &this->_nbor_data->begin(),
-                   &this->dev_short_nbor,
-                   &this->ans->force, &this->ans->engv,
-                   &eflag, &vflag, &ainum, &nbor_pitch,
+
+  int BX=this->block_pair();
+  int GX=static_cast<int>(ceil(static_cast<double>(ainum)/BX));
+  this->k_short_nbor.set_size(GX,BX);
+  this->k_short_nbor.run(&this->atom->x, &cutsq_pair, &_ntypes,
+                         &this->nbor->dev_nbor, &this->nbor->dev_packed,
+                         &ainum, &nbor_pitch, &this->_threads_per_atom);
+
+  #if defined(LAL_OCL_EV_JIT)
+  if (eflag || vflag) k_zeta_selt = &k_zeta;
+  else k_zeta_selt = &k_zeta_noev;
+  #endif
+
+  GX=static_cast<int>(ceil(static_cast<double>(this->_ainum)/
+                           (BX/(JTHREADS*KTHREADS))));
+  k_zeta_selt->set_size(GX,BX);
+  k_zeta_selt->run(&this->atom->x, &ts1, &ts2, &ts3, &ts4, &ts5, &ts6,
+                   &map, &elem2param, &_nelements, &_nparams, &_zetaij,
+                   &this->nbor->dev_nbor, &eflag, &this->_ainum, &nbor_pitch,
                    &this->_threads_per_atom);
 
+  ainum=this->ans->inum();
   BX=this->block_size();
   GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                            (BX/(KTHREADS*JTHREADS))));
-  this->k_three_center.set_size(GX,BX);
-  this->k_three_center.run(&this->atom->x, &ts1, &ts2, &ts4, &cutsq,
-                           &map, &elem2param, &_nelements, &_nparams, &_zetaij,
-                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
-                           &this->dev_short_nbor,
-                           &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum,
+  this->k_3center_sel->set_size(GX,BX);
+  this->k_3center_sel->run(&this->atom->x, &ts1, &ts2, &ts4, &map,
+                           &elem2param, &_nelements, &_nparams, &_zetaij,
+                           &this->nbor->dev_nbor, &this->ans->force,
+                           &this->ans->engv, &eflag, &vflag, &ainum,
                            &nbor_pitch, &this->_threads_per_atom, &evatom);
 
   Answer<numtyp,acctyp> *end_ans;
@@ -333,24 +335,35 @@ void TersoffZT::loop(const bool _eflag, const bool _vflag, const int evatom) {
   #endif
   if (evatom!=0) {
     this->k_three_end_vatom.set_size(GX,BX);
-    this->k_three_end_vatom.run(&this->atom->x, &ts1, &ts2, &ts4, &cutsq,
+    this->k_three_end_vatom.run(&this->atom->x, &ts1, &ts2, &ts4,
                           &map, &elem2param, &_nelements, &_nparams, &_zetaij,
-                          &this->nbor->dev_nbor, &this->_nbor_data->begin(),
-                          &this->nbor->dev_ilist, &this->dev_short_nbor,
-                          &end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum,
-                          &nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor);
+                          &this->nbor->dev_nbor, &this->nbor->three_ilist,
+                          &end_ans->force, &end_ans->engv, &eflag, &vflag,
+                          &ainum, &nbor_pitch, &this->_threads_per_atom,
+                          &this->_gpu_nbor);
 
   } else {
-    this->k_three_end.set_size(GX,BX);
-    this->k_three_end.run(&this->atom->x, &ts1, &ts2, &ts4, &cutsq,
-                          &map, &elem2param, &_nelements, &_nparams, &_zetaij,
-                          &this->nbor->dev_nbor, &this->_nbor_data->begin(),
-                          &this->nbor->dev_ilist, &this->dev_short_nbor,
-                          &end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum,
-                          &nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor);
+    this->k_3end_sel->set_size(GX,BX);
+    this->k_3end_sel->run(&this->atom->x, &ts1, &ts2, &ts4, &map,
+                          &elem2param, &_nelements, &_nparams, &_zetaij,
+                          &this->nbor->dev_nbor, &this->nbor->three_ilist,
+                          &end_ans->force, &end_ans->engv, &eflag, &vflag,
+                          &ainum, &nbor_pitch, &this->_threads_per_atom,
+                          &this->_gpu_nbor);
   }
 
+  BX=this->block_pair();
+  int GXT=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
+                           (BX/this->_threads_per_atom)));
+  this->k_sel->set_size(GXT,BX);
+  this->k_sel->run(&this->atom->x, &ts1, &ts2, &ts6, &_global_e, &_global_a_0,
+                   &_global_epsilon_0, &map, &elem2param, &_nelements,
+                   &_nparams, &this->nbor->dev_nbor, &this->ans->force,
+                   &this->ans->engv, &eflag, &vflag, &ainum, &nbor_pitch,
+                   &this->_threads_per_atom, &GX);
+
   this->time_pair.stop();
+  return GX;
 }
 
 template class TersoffZBL<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_tersoff_zbl.cu b/lib/gpu/lal_tersoff_zbl.cu
index f631cab91f..fce1ccc406 100644
--- a/lib/gpu/lal_tersoff_zbl.cu
+++ b/lib/gpu/lal_tersoff_zbl.cu
@@ -48,72 +48,16 @@ _texture( ts6_tex,int4);
 
 #define TWOTHIRD (numtyp)0.66666666666666666667
 
-#define zeta_idx(nbor_mem, packed_mem, nbor_pitch, n_stride, t_per_atom,    \
-                 i, nbor_j, offset_j, idx)                                  \
-  if (nbor_mem==packed_mem) {                                               \
-    int jj = (nbor_j-offset_j-2*nbor_pitch)/n_stride;                       \
-    idx = jj*n_stride + i*t_per_atom + offset_j;                            \
-  } else {                                                                  \
-    idx = nbor_j;                                                           \
-  }
+#if (SHUFFLE_AVAIL == 0)
 
-#if (ARCH < 300)
-
-#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom,       \
-                        offset, eflag, vflag, ans, engv)                    \
-  if (t_per_atom>1) {                                                       \
-    __local acctyp red_acc[6][BLOCK_PAIR];                                  \
-    red_acc[0][tid]=f.x;                                                    \
-    red_acc[1][tid]=f.y;                                                    \
-    red_acc[2][tid]=f.z;                                                    \
-    red_acc[3][tid]=energy;                                                 \
-    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-      if (offset < s) {                                                     \
-        for (int r=0; r<4; r++)                                             \
-          red_acc[r][tid] += red_acc[r][tid+s];                             \
-      }                                                                     \
-    }                                                                       \
-    f.x=red_acc[0][tid];                                                    \
-    f.y=red_acc[1][tid];                                                    \
-    f.z=red_acc[2][tid];                                                    \
-    energy=red_acc[3][tid];                                                 \
-    if (vflag>0) {                                                          \
-      for (int r=0; r<6; r++)                                               \
-        red_acc[r][tid]=virial[r];                                          \
-      for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
-        if (offset < s) {                                                   \
-          for (int r=0; r<6; r++)                                           \
-            red_acc[r][tid] += red_acc[r][tid+s];                           \
-        }                                                                   \
-      }                                                                     \
-      for (int r=0; r<6; r++)                                               \
-        virial[r]=red_acc[r][tid];                                          \
-    }                                                                       \
-  }                                                                         \
-  if (offset==0) {                                                          \
-    int ei=ii;                                                              \
-    if (eflag>0) {                                                          \
-      engv[ei]+=energy*(acctyp)0.5;                                         \
-      ei+=inum;                                                             \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (int i=0; i<6; i++) {                                             \
-        engv[ei]+=virial[i]*(acctyp)0.5;                                    \
-        ei+=inum;                                                           \
-      }                                                                     \
-    }                                                                       \
-    acctyp4 old=ans[ii];                                                    \
-    old.x+=f.x;                                                             \
-    old.y+=f.y;                                                             \
-    old.z+=f.z;                                                             \
-    ans[ii]=old;                                                            \
-  }
+#define local_allocate_acc_zeta()                                           \
+    __local acctyp red_acc[BLOCK_PAIR];
 
 #define acc_zeta(z, tid, t_per_atom, offset)                                \
   if (t_per_atom>1) {                                                       \
-    __local acctyp red_acc[BLOCK_PAIR];                                     \
     red_acc[tid]=z;                                                         \
     for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
+      simdsync();                                                           \
       if (offset < s) {                                                     \
         red_acc[tid] += red_acc[tid+s];                                     \
       }                                                                     \
@@ -121,36 +65,168 @@ _texture( ts6_tex,int4);
     z=red_acc[tid];                                                         \
   }
 
-#else
-
 #define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom,       \
-                        offset, eflag, vflag, ans, engv)                    \
+                        offset, eflag, vflag, ans, engv, ev_stride)         \
   if (t_per_atom>1) {                                                       \
-    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-      f.x += shfl_xor(f.x, s, t_per_atom);                                  \
-      f.y += shfl_xor(f.y, s, t_per_atom);                                  \
-      f.z += shfl_xor(f.z, s, t_per_atom);                                  \
-      energy += shfl_xor(energy, s, t_per_atom);                            \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
-          for (int r=0; r<6; r++)                                           \
-            virial[r] += shfl_xor(virial[r], s, t_per_atom);                \
+    simd_reduce_add3(t_per_atom, red_acc, offset, tid, f.x, f.y, f.z);      \
+    if (EVFLAG && (vflag==2 || eflag==2)) {                                 \
+      if (eflag) {                                                          \
+        simdsync();                                                         \
+        simd_reduce_add1(t_per_atom, red_acc, offset, tid, energy);         \
+      }                                                                     \
+      if (vflag) {                                                          \
+        simdsync();                                                         \
+        simd_reduce_arr(6, t_per_atom, red_acc, offset, tid, virial);       \
       }                                                                     \
     }                                                                       \
   }                                                                         \
-  if (offset==0) {                                                          \
-    int ei=ii;                                                              \
-    if (eflag>0) {                                                          \
-      engv[ei]+=energy*(acctyp)0.5;                                         \
-      ei+=inum;                                                             \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (int i=0; i<6; i++) {                                             \
-        engv[ei]+=virial[i]*(acctyp)0.5;                                    \
+  if (offset==0 && ii<inum) {                                               \
+    acctyp4 old=ans[ii];                                                    \
+    old.x+=f.x;                                                             \
+    old.y+=f.y;                                                             \
+    old.z+=f.z;                                                             \
+    ans[ii]=old;                                                            \
+  }                                                                         \
+  if (EVFLAG && (eflag || vflag)) {                                         \
+    int ei=BLOCK_ID_X;                                                      \
+    if (eflag!=2 && vflag!=2) {                                             \
+      if (eflag) {                                                          \
+        simdsync();                                                         \
+        block_reduce_add1(simd_size(), red_acc, tid, energy);               \
+        if (vflag) __syncthreads();                                         \
+        if (tid==0) {                                                       \
+          engv[ei]+=energy*(acctyp)0.5;                                     \
+          ei+=ev_stride;                                                    \
+        }                                                                   \
+      }                                                                     \
+      if (vflag) {                                                          \
+        simdsync();                                                         \
+        block_reduce_arr(6, simd_size(), red_acc, tid, virial);             \
+        if (tid==0) {                                                       \
+          for (int r=0; r<6; r++) {                                         \
+            engv[ei]+=virial[r]*(acctyp)0.5;                                \
+            ei+=ev_stride;                                                  \
+          }                                                                 \
+        }                                                                   \
+      }                                                                     \
+    } else if (offset==0 && ii<inum) {                                      \
+      int ei=ii;                                                            \
+      if (EVFLAG && eflag) {                                                \
+        engv[ei]+=energy*(acctyp)0.5;                                       \
         ei+=inum;                                                           \
       }                                                                     \
+      if (EVFLAG && vflag) {                                                \
+        for (int i=0; i<6; i++) {                                           \
+          engv[ei]+=virial[i]*(acctyp)0.5;                                  \
+          ei+=inum;                                                         \
+        }                                                                   \
+      }                                                                     \
     }                                                                       \
+  }
+
+#else
+
+#define local_allocate_acc_zeta()
+
+#define acc_zeta(z, tid, t_per_atom, offset)                                \
+  if (t_per_atom>1) {                                                       \
+    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
+      z += shfl_down(z, s, t_per_atom);                                     \
+    }                                                                       \
+  }
+
+#if (EVFLAG == 1)
+
+#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom,       \
+                        offset, eflag, vflag, ans, engv, ev_stride)         \
+  if (t_per_atom>1) {                                                       \
+    simd_reduce_add3(t_per_atom, f.x, f.y, f.z);                            \
+    if (vflag==2 || eflag==2) {                                             \
+      if (eflag)                                                            \
+        simd_reduce_add1(t_per_atom,energy);                                \
+      if (vflag)                                                            \
+        simd_reduce_arr(6, t_per_atom,virial);                              \
+    }                                                                       \
+  }                                                                         \
+  if (offset==0 && ii<inum) {                                               \
+    acctyp4 old=ans[ii];                                                    \
+    old.x+=f.x;                                                             \
+    old.y+=f.y;                                                             \
+    old.z+=f.z;                                                             \
+    ans[ii]=old;                                                            \
+  }                                                                         \
+  if (eflag || vflag) {                                                     \
+    if (eflag!=2 && vflag!=2) {                                             \
+      const int vwidth = simd_size();                                       \
+      const int voffset = tid & (simd_size() - 1);                          \
+      const int bnum = tid/simd_size();                                     \
+      int active_subgs = BLOCK_SIZE_X/simd_size();                          \
+      for ( ; active_subgs > 1; active_subgs /= vwidth) {                   \
+        if (active_subgs < BLOCK_SIZE_X/simd_size()) __syncthreads();       \
+        if (bnum < active_subgs) {                                          \
+          if (eflag) {                                                      \
+            simd_reduce_add1(vwidth, energy);                               \
+            if (voffset==0) red_acc[6][bnum] = energy;                      \
+          }                                                                 \
+          if (vflag) {                                                      \
+            simd_reduce_arr(6, vwidth, virial);                             \
+            if (voffset==0)                                                 \
+              for (int r=0; r<6; r++) red_acc[r][bnum]=virial[r];           \
+          }                                                                 \
+        }                                                                   \
+                                                                            \
+        __syncthreads();                                                    \
+        if (tid < active_subgs) {                                           \
+            if (eflag) energy = red_acc[6][tid];                            \
+          if (vflag)                                                        \
+            for (int r = 0; r < 6; r++) virial[r] = red_acc[r][tid];        \
+        } else {                                                            \
+          if (eflag) energy = (acctyp)0;                                    \
+          if (vflag) for (int r = 0; r < 6; r++) virial[r] = (acctyp)0;     \
+        }                                                                   \
+      }                                                                     \
+                                                                            \
+      if (bnum == 0) {                                                      \
+        int ei=BLOCK_ID_X;                                                  \
+        if (eflag) {                                                        \
+          simd_reduce_add1(vwidth, energy);                                 \
+          if (tid==0) {                                                     \
+            engv[ei]+=energy*(acctyp)0.5;                                   \
+            ei+=ev_stride;                                                  \
+          }                                                                 \
+        }                                                                   \
+        if (vflag) {                                                        \
+          simd_reduce_arr(6, vwidth, virial);                               \
+          if (tid==0) {                                                     \
+            for (int r=0; r<6; r++) {                                       \
+              engv[ei]+=virial[r]*(acctyp)0.5;                              \
+              ei+=ev_stride;                                                \
+            }                                                               \
+          }                                                                 \
+        }                                                                   \
+      }                                                                     \
+    } else if (offset==0 && ii<inum) {                                      \
+      int ei=ii;                                                            \
+      if (eflag) {                                                          \
+        engv[ei]+=energy*(acctyp)0.5;                                       \
+        ei+=inum;                                                           \
+      }                                                                     \
+      if (vflag) {                                                          \
+        for (int i=0; i<6; i++) {                                           \
+          engv[ei]+=virial[i]*(acctyp)0.5;                                  \
+          ei+=inum;                                                         \
+        }                                                                   \
+      }                                                                     \
+    }                                                                       \
+  }
+
+#else
+
+#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom,       \
+                        offset, eflag, vflag, ans, engv, ev_stride)         \
+  if (t_per_atom>1)                                                         \
+    simd_reduce_add3(t_per_atom, f.x, f.y, f.z);                            \
+  if (offset==0 && ii<inum) {                                               \
     acctyp4 old=ans[ii];                                                    \
     old.x+=f.x;                                                             \
     old.y+=f.y;                                                             \
@@ -158,63 +234,62 @@ _texture( ts6_tex,int4);
     ans[ii]=old;                                                            \
   }
 
-#define acc_zeta(z, tid, t_per_atom, offset)                                \
-  if (t_per_atom>1) {                                                       \
-    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-      z += shfl_xor(z, s, t_per_atom);                                      \
-    }                                                                       \
-  }
-
+#endif
 #endif
 
 __kernel void k_tersoff_zbl_short_nbor(const __global numtyp4 *restrict x_,
-                                   const __global int * dev_nbor,
+                                   const __global numtyp *restrict cutsq_pair,
+                                   const int ntypes, __global int * dev_nbor,
                                    const __global int * dev_packed,
-                                   __global int * dev_short_nbor,
-                                   const numtyp _cutshortsq,
                                    const int inum, const int nbor_pitch,
                                    const int t_per_atom) {
-  __local int n_stride;
-  int tid, ii, offset;
-  atom_info(t_per_atom,ii,tid,offset);
+  const int ii=GLOBAL_ID_X;
+
+  #ifdef ONETYPE
+  const numtyp cutsq=cutsq_pair[ONETYPE];
+  #endif
 
   if (ii<inum) {
-    int nbor, nbor_end;
-    int i, numj;
-    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
-              n_stride,nbor_end,nbor);
+    const int i=dev_packed[ii];
+    int nbor=ii+nbor_pitch;
+    const int numj=dev_packed[nbor];
+    nbor+=nbor_pitch;
+    const int nbor_end=nbor+fast_mul(numj,nbor_pitch);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
+    #ifndef ONETYPE
+    const int itype=ix.w*ntypes;
+    #endif
+    int newj=0;
 
-    int ncount = 0;
-    int m = nbor;
-    dev_short_nbor[m] = 0;
-    int nbor_short = nbor+n_stride;
-
-    for ( ; nbor<nbor_end; nbor+=n_stride) {
-
-      int j=dev_packed[nbor];
-      int nj = j;
-      j &= NEIGHMASK;
+    __global int *out_list=dev_nbor+2*nbor_pitch+ii*t_per_atom;
+    const int out_stride=nbor_pitch*t_per_atom-t_per_atom;
 
+    for ( ; nbor<nbor_end; nbor+=nbor_pitch) {
+      int sj=dev_packed[nbor];
+      int j = sj & NEIGHMASK;
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
 
+      #ifndef ONETYPE
+      const int mtype=jx.w+itype;
+      const numtyp cutsq=cutsq_pair[mtype];
+      #endif
+
       // Compute r12
       numtyp delx = ix.x-jx.x;
       numtyp dely = ix.y-jx.y;
       numtyp delz = ix.z-jx.z;
       numtyp rsq = delx*delx+dely*dely+delz*delz;
 
-      if (rsq<_cutshortsq) {
-        dev_short_nbor[nbor_short] = nj;
-        nbor_short += n_stride;
-        ncount++;
+      if (rsq<cutsq) {
+        *out_list=sj;
+        out_list++;
+        newj++;
+        if ((newj & (t_per_atom-1))==0)
+          out_list+=out_stride;
       }
     } // for nbor
-
-    // store the number of neighbors for each thread
-    dev_short_nbor[m] = ncount;
-
+    dev_nbor[ii+nbor_pitch]=newj;
   } // if ii
 }
 
@@ -232,22 +307,20 @@ __kernel void k_tersoff_zbl_zeta(const __global numtyp4 *restrict x_,
                              const __global numtyp4 *restrict ts4_in,
                              const __global numtyp4 *restrict ts5_in,
                              const __global numtyp4 *restrict ts6_in,
-                             const __global numtyp *restrict cutsq,
                              const __global int *restrict map,
                              const __global int *restrict elem2param,
                              const int nelements, const int nparams,
                              __global acctyp4 * zetaij,
                              const __global int * dev_nbor,
-                             const __global int * dev_packed,
-                             const __global int * dev_short_nbor,
                              const int eflag, const int inum,
                              const int nbor_pitch, const int t_per_atom) {
-  __local int tpa_sq,n_stride;
-  tpa_sq = fast_mul(t_per_atom,t_per_atom);
+  const int tpa_sq = fast_mul(t_per_atom,t_per_atom);
 
-  int tid, ii, offset;
+  int tid, ii, offset, n_stride;
   atom_info(tpa_sq,ii,tid,offset);
 
+  local_allocate_acc_zeta();
+
   // must be increased if there will be more than 3 elements in the future.
   __local numtyp4 ts1[SHARED_SIZE];
   __local numtyp4 ts2[SHARED_SIZE];
@@ -270,28 +343,20 @@ __kernel void k_tersoff_zbl_zeta(const __global numtyp4 *restrict x_,
 
   if (ii<inum) {
     int nbor_j, nbor_end, i, numj;
-    const __global int* nbor_mem=dev_packed;
     int offset_j=offset/t_per_atom;
-    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
-              n_stride,nbor_end,nbor_j);
+    nbor_info_p(dev_nbor,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
+                n_stride,nbor_end,nbor_j);
     int offset_k=tid & (t_per_atom-1);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
     int itype=ix.w;
     itype=map[itype];
 
-    // recalculate numj and nbor_end for use of the short nbor list
-    if (dev_packed==dev_nbor) {
-      numj = dev_short_nbor[nbor_j];
-      nbor_j += n_stride;
-      nbor_end = nbor_j+fast_mul(numj,n_stride);
-      nbor_mem = dev_short_nbor;
-    }
     int nborj_start = nbor_j;
 
     for ( ; nbor_j<nbor_end; nbor_j+=n_stride) {
 
-      int j=nbor_mem[nbor_j];
+      int j=dev_nbor[nbor_j];
       j &= NEIGHMASK;
 
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
@@ -310,14 +375,8 @@ __kernel void k_tersoff_zbl_zeta(const __global numtyp4 *restrict x_,
       z = (acctyp)0;
 
       int nbor_k = nborj_start-offset_j+offset_k;
-      int k_end = nbor_end;
-      if (dev_packed==dev_nbor) {
-        int numk = dev_short_nbor[nbor_k-n_stride];
-        k_end = nbor_k+fast_mul(numk,n_stride);
-      }
-
-      for ( ; nbor_k < k_end; nbor_k+=n_stride) {
-        int k=nbor_mem[nbor_k];
+      for ( ; nbor_k < nbor_end; nbor_k+=n_stride) {
+        int k=dev_nbor[nbor_k];
         k &= NEIGHMASK;
 
         if (k == j) continue;
@@ -333,8 +392,6 @@ __kernel void k_tersoff_zbl_zeta(const __global numtyp4 *restrict x_,
         delr2.z = kx.z-ix.z;
         numtyp rsq2 = delr2.x*delr2.x+delr2.y*delr2.y+delr2.z*delr2.z;
 
-        if (rsq2 > cutsq[ijkparam]) continue;
-
         numtyp4 ts1_ijkparam = ts1[ijkparam]; //fetch4(ts1_ijkparam,ijkparam,ts1_tex);
         numtyp ijkparam_lam3 = ts1_ijkparam.z;
         numtyp ijkparam_powermint = ts1_ijkparam.w;
@@ -351,9 +408,6 @@ __kernel void k_tersoff_zbl_zeta(const __global numtyp4 *restrict x_,
                   rsq1, rsq2, delr1, delr2);
       }
 
-      // idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor
-      int idx = nbor_j;
-      if (dev_packed==dev_nbor) idx -= n_stride;
       acc_zeta(z, tid, t_per_atom, offset_k);
 
       numtyp4 ts1_ijparam = ts1[ijparam]; //fetch4(ts1_ijparam,ijparam,ts1_tex);
@@ -384,7 +438,7 @@ __kernel void k_tersoff_zbl_zeta(const __global numtyp4 *restrict x_,
         zij.y = fpfeng[1];
         zij.z = fpfeng[2];
         zij.w = z;
-        zetaij[idx] = zij;
+        zetaij[nbor_j-2*nbor_pitch] = zij;
       }
 
     } // for nbor
@@ -397,22 +451,20 @@ __kernel void k_tersoff_zbl_repulsive(const __global numtyp4 *restrict x_,
                                   const __global numtyp4 *restrict ts6_in,
                                   const numtyp global_e, const numtyp global_a_0,
                                   const numtyp global_epsilon_0,
-                                  const __global numtyp *restrict cutsq,
                                   const __global int *restrict map,
                                   const __global int *restrict elem2param,
                                   const int nelements, const int nparams,
                                   const __global int * dev_nbor,
-                                  const __global int * dev_packed,
-                                  const __global int * dev_short_nbor,
                                   __global acctyp4 *restrict ans,
                                   __global acctyp *restrict engv,
                                   const int eflag, const int vflag,
                                   const int inum, const int nbor_pitch,
-                                  const int t_per_atom) {
-  __local int n_stride;
-  int tid, ii, offset;
+                                  const int t_per_atom, const int ev_stride) {
+  int tid, ii, offset, n_stride;
   atom_info(t_per_atom,ii,tid,offset);
 
+  local_allocate_store_pair();
+
   __local numtyp4 ts1[SHARED_SIZE];
   __local numtyp4 ts2[SHARED_SIZE];
   __local numtyp4 ts6[SHARED_SIZE];
@@ -422,36 +474,28 @@ __kernel void k_tersoff_zbl_repulsive(const __global numtyp4 *restrict x_,
     ts6[tid]=ts6_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end, i, numj;
-    const __global int* nbor_mem=dev_packed;
-    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
-              n_stride,nbor_end,nbor);
+    nbor_info_p(dev_nbor,nbor_pitch,t_per_atom,ii,offset,i,numj,
+                n_stride,nbor_end,nbor);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
     int itype=ix.w;
     itype=map[itype];
 
-    // recalculate numj and nbor_end for use of the short nbor list
-    if (dev_packed==dev_nbor) {
-      numj = dev_short_nbor[nbor];
-      nbor += n_stride;
-      nbor_end = nbor+fast_mul(numj,n_stride);
-      nbor_mem = dev_short_nbor;
-    }
-
     for ( ; nbor<nbor_end; nbor+=n_stride) {
 
-      int j=nbor_mem[nbor];
+      int j=dev_nbor[nbor];
       j &= NEIGHMASK;
 
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
@@ -466,8 +510,6 @@ __kernel void k_tersoff_zbl_repulsive(const __global numtyp4 *restrict x_,
       numtyp delz = ix.z-jx.z;
       numtyp rsq = delx*delx+dely*dely+delz*delz;
 
-      if (rsq >= cutsq[ijparam]) continue;
-
       numtyp feng[2];
       numtyp ijparam_lam1 = ts1[ijparam].x;
       numtyp4 ts2_ijparam = ts2[ijparam];
@@ -489,9 +531,9 @@ __kernel void k_tersoff_zbl_repulsive(const __global numtyp4 *restrict x_,
       f.y+=dely*force;
       f.z+=delz*force;
 
-      if (eflag>0)
+      if (EVFLAG && eflag)
         energy+=feng[1];
-      if (vflag>0) {
+      if (EVFLAG && vflag) {
         virial[0] += delx*delx*force;
         virial[1] += dely*dely*force;
         virial[2] += delz*delz*force;
@@ -500,37 +542,33 @@ __kernel void k_tersoff_zbl_repulsive(const __global numtyp4 *restrict x_,
         virial[5] += dely*delz*force;
       }
     } // for nbor
-
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
-
+  store_answers_p(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                  ans,engv,ev_stride);
 }
 
 __kernel void k_tersoff_zbl_three_center(const __global numtyp4 *restrict x_,
                                      const __global numtyp4 *restrict ts1_in,
                                      const __global numtyp4 *restrict ts2_in,
                                      const __global numtyp4 *restrict ts4_in,
-                                     const __global numtyp *restrict cutsq,
                                      const __global int *restrict map,
                                      const __global int *restrict elem2param,
                                      const int nelements, const int nparams,
                                      const __global acctyp4 *restrict zetaij,
                                      const __global int * dev_nbor,
-                                     const __global int * dev_packed,
-                                     const __global int * dev_short_nbor,
                                      __global acctyp4 *restrict ans,
                                      __global acctyp *restrict engv,
                                      const int eflag, const int vflag,
                                      const int inum,  const int nbor_pitch,
                                      const int t_per_atom, const int evatom) {
-  __local int tpa_sq, n_stride;
-  tpa_sq=fast_mul(t_per_atom,t_per_atom);
+  const int tpa_sq=fast_mul(t_per_atom,t_per_atom);
   numtyp lam3, powermint, bigr, bigd, c, d, h, gamma;
 
-  int tid, ii, offset;
+  int tid, ii, offset, n_stride;
   atom_info(tpa_sq,ii,tid,offset); // offset ranges from 0 to tpa_sq-1
 
+  local_allocate_store_three();
+
   __local numtyp4 ts1[SHARED_SIZE];
   __local numtyp4 ts2[SHARED_SIZE];
   __local numtyp4 ts4[SHARED_SIZE];
@@ -540,46 +578,37 @@ __kernel void k_tersoff_zbl_three_center(const __global numtyp4 *restrict x_,
     ts4[tid]=ts4_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
   numtyp tpainv = ucl_recip((numtyp)t_per_atom);
 
   __syncthreads();
 
   if (ii<inum) {
     int i, numj, nbor_j, nbor_end;
-    const __global int* nbor_mem=dev_packed;
     int offset_j=offset/t_per_atom;
-    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
-              n_stride,nbor_end,nbor_j);
+    nbor_info_p(dev_nbor,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
+                n_stride,nbor_end,nbor_j);
     int offset_k=tid & (t_per_atom-1);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
     int itype=ix.w;
     itype=map[itype];
 
-    // recalculate numj and nbor_end for use of the short nbor list
-    if (dev_packed==dev_nbor) {
-      numj = dev_short_nbor[nbor_j];
-      nbor_j += n_stride;
-      nbor_end = nbor_j+fast_mul(numj,n_stride);
-      nbor_mem = dev_short_nbor;
-    }
     int nborj_start = nbor_j;
-
     for ( ; nbor_j<nbor_end; nbor_j+=n_stride) {
 
-      int j=nbor_mem[nbor_j];
+      int j=dev_nbor[nbor_j];
       j &= NEIGHMASK;
 
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
       int jtype=jx.w;
       jtype=map[jtype];
-      int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype];
 
       // Compute r12
       numtyp delr1[3];
@@ -587,26 +616,22 @@ __kernel void k_tersoff_zbl_three_center(const __global numtyp4 *restrict x_,
       delr1[1] = jx.y-ix.y;
       delr1[2] = jx.z-ix.z;
       numtyp rsq1 = delr1[0]*delr1[0] + delr1[1]*delr1[1] + delr1[2]*delr1[2];
-      if (rsq1 >= cutsq[ijparam]) continue;
 
       numtyp r1 = ucl_sqrt(rsq1);
       numtyp r1inv = ucl_rsqrt(rsq1);
 
       // look up for zeta_ij
-      // idx to zetaij is shifted by n_stride relative to nbor_j in dev_short_nbor
-      int idx = nbor_j;
-      if (dev_packed==dev_nbor) idx -= n_stride;
-      acctyp4 zeta_ij = zetaij[idx]; // fetch(zeta_ij,idx,zeta_tex);
+      acctyp4 zeta_ij = zetaij[nbor_j-2*nbor_pitch];
       numtyp force = zeta_ij.x*tpainv;
       numtyp prefactor = zeta_ij.y;
       f.x += delr1[0]*force;
       f.y += delr1[1]*force;
       f.z += delr1[2]*force;
 
-      if (eflag>0) {
+      if (EVFLAG && eflag) {
         energy+=zeta_ij.z*tpainv;
       }
-      if (vflag>0) {
+      if (EVFLAG && vflag) {
         numtyp mforce = -force;
         virial[0] += delr1[0]*delr1[0]*mforce;
         virial[1] += delr1[1]*delr1[1]*mforce;
@@ -617,14 +642,8 @@ __kernel void k_tersoff_zbl_three_center(const __global numtyp4 *restrict x_,
       }
 
       int nbor_k = nborj_start-offset_j+offset_k;
-      int k_end = nbor_end;
-      if (dev_packed==dev_nbor) {
-        int numk = dev_short_nbor[nbor_k-n_stride];
-        k_end = nbor_k+fast_mul(numk,n_stride);
-      }
-
-      for ( ; nbor_k<k_end; nbor_k+=n_stride) {
-        int k=nbor_mem[nbor_k];
+      for ( ; nbor_k<nbor_end; nbor_k+=n_stride) {
+        int k=dev_nbor[nbor_k];
         k &= NEIGHMASK;
 
         if (j == k) continue;
@@ -640,7 +659,6 @@ __kernel void k_tersoff_zbl_three_center(const __global numtyp4 *restrict x_,
         delr2[2] = kx.z-ix.z;
         numtyp rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
 
-        if (rsq2 > cutsq[ijkparam]) continue;
         numtyp r2 = ucl_sqrt(rsq2);
         numtyp r2inv = ucl_rsqrt(rsq2);
 
@@ -656,7 +674,7 @@ __kernel void k_tersoff_zbl_three_center(const __global numtyp4 *restrict x_,
         d = ts4_ijkparam.y;
         h = ts4_ijkparam.z;
         gamma = ts4_ijkparam.w;
-        if (vflag>0)
+        if (EVFLAG && vflag)
           attractive(bigr, bigd, powermint, lam3, c, d, h, gamma,
                      prefactor, r1, r1inv, r2, r2inv, delr1, delr2, fi, fj, fk);
         else
@@ -666,7 +684,7 @@ __kernel void k_tersoff_zbl_three_center(const __global numtyp4 *restrict x_,
         f.y += fi[1];
         f.z += fi[2];
 
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           acctyp v[6];
           numtyp pre = (numtyp)2.0;
           if (evatom==1) pre = TWOTHIRD;
@@ -682,37 +700,34 @@ __kernel void k_tersoff_zbl_three_center(const __global numtyp4 *restrict x_,
         }
       } // nbor_k
     } // for nbor_j
-
-    store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,
-                     offset,eflag,vflag,ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,tpa_sq,
+                offset,eflag,vflag,ans,engv);
 }
 
 __kernel void k_tersoff_zbl_three_end(const __global numtyp4 *restrict x_,
                                   const __global numtyp4 *restrict ts1_in,
                                   const __global numtyp4 *restrict ts2_in,
                                   const __global numtyp4 *restrict ts4_in,
-                                  const __global numtyp *restrict cutsq,
                                   const __global int *restrict map,
                                   const __global int *restrict elem2param,
                                   const int nelements, const int nparams,
                                   const __global acctyp4 *restrict zetaij,
                                   const __global int * dev_nbor,
-                                  const __global int * dev_packed,
                                   const __global int * dev_ilist,
-                                  const __global int * dev_short_nbor,
                                   __global acctyp4 *restrict ans,
                                   __global acctyp *restrict engv,
                                   const int eflag, const int vflag,
                                   const int inum,  const int nbor_pitch,
                                   const int t_per_atom, const int gpu_nbor) {
-  __local int tpa_sq, n_stride;
-  tpa_sq=fast_mul(t_per_atom,t_per_atom);
+  const int tpa_sq=fast_mul(t_per_atom,t_per_atom);
   numtyp lam3, powermint, bigr, bigd, c, d, h, gamma;
 
-  int tid, ii, offset;
+  int tid, ii, offset, n_stride;
   atom_info(tpa_sq,ii,tid,offset);
 
+  local_allocate_store_three();
+
   __local numtyp4 ts1[SHARED_SIZE];
   __local numtyp4 ts2[SHARED_SIZE];
   __local numtyp4 ts4[SHARED_SIZE];
@@ -722,23 +737,25 @@ __kernel void k_tersoff_zbl_three_end(const __global numtyp4 *restrict x_,
     ts4[tid]=ts4_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
-  __local int ijnum_shared[BLOCK_PAIR];
+  #ifdef LAL_SIMD_IP_SYNC
+  __local int localk[BLOCK_PAIR];
+  #endif
 
   __syncthreads();
 
   if (ii<inum) {
     int i, numj, nbor_j, nbor_end, k_end;
-    const __global int* nbor_mem=dev_packed;
     int offset_j=offset/t_per_atom;
-    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
-              n_stride,nbor_end,nbor_j);
+    nbor_info_p(dev_nbor,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
+                n_stride,nbor_end,nbor_j);
     int offset_k=tid & (t_per_atom-1);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
@@ -747,17 +764,9 @@ __kernel void k_tersoff_zbl_three_end(const __global numtyp4 *restrict x_,
 
     numtyp tpainv = ucl_recip((numtyp)t_per_atom);
 
-    // recalculate numj and nbor_end for use of the short nbor list
-    if (dev_packed==dev_nbor) {
-      numj = dev_short_nbor[nbor_j];
-      nbor_j += n_stride;
-      nbor_end = nbor_j+fast_mul(numj,n_stride);
-      nbor_mem = dev_short_nbor;
-    }
-
     for ( ; nbor_j<nbor_end; nbor_j+=n_stride) {
 
-      int j=nbor_mem[nbor_j];
+      int j=dev_nbor[nbor_j];
       j &= NEIGHMASK;
 
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
@@ -776,62 +785,51 @@ __kernel void k_tersoff_zbl_three_end(const __global numtyp4 *restrict x_,
       mdelr1[1] = -delr1[1];
       mdelr1[2] = -delr1[2];
 
-      int nbor_k,numk;
-      if (dev_nbor==dev_packed) {
-        if (gpu_nbor) nbor_k=j+nbor_pitch;
-        else nbor_k=dev_ilist[j]+nbor_pitch;
-        numk=dev_nbor[nbor_k];
-        nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
-        k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk & (t_per_atom-1));
-        nbor_k+=offset_k;
-      } else {
-        nbor_k=dev_ilist[j]+nbor_pitch;
-        numk=dev_nbor[nbor_k];
-        nbor_k+=nbor_pitch;
-        nbor_k=dev_nbor[nbor_k];
-        k_end=nbor_k+numk;
-        nbor_k+=offset_k;
-      }
+      int nbor_k;
+      if (gpu_nbor) nbor_k=j+nbor_pitch;
+      else nbor_k=dev_ilist[j]+nbor_pitch;
+      const int numk=dev_nbor[nbor_k];
+      nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
+      k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk & (t_per_atom-1));
+      nbor_k+=offset_k;
 
-      // recalculate numk and k_end for the use of short neighbor list
-      if (dev_packed==dev_nbor) {
-        numk = dev_short_nbor[nbor_k];
-        nbor_k += n_stride;
-        k_end = nbor_k+fast_mul(numk,n_stride);
-      }
       int nbork_start = nbor_k;
-
       // look up for zeta_ji: find i in the j's neighbor list
+      #ifdef LAL_SIMD_IP_SYNC
       int m = tid / t_per_atom;
-      int ijnum = -1;
+      #endif
+      int ijnum;
       for ( ; nbor_k<k_end; nbor_k+=n_stride) {
-        int k=nbor_mem[nbor_k];
+        int k=dev_nbor[nbor_k];
         k &= NEIGHMASK;
         if (k == i) {
+          #ifdef LAL_SIMD_IP_SYNC
+          localk[m] = nbor_k;
+          #else
           ijnum = nbor_k;
-          ijnum_shared[m] = ijnum;
+          #endif
           break;
         }
       }
 
       numtyp r1 = ucl_sqrt(rsq1);
       numtyp r1inv = ucl_rsqrt(rsq1);
-      if (ijnum < 0) ijnum = ijnum_shared[m];
+      #ifdef LAL_SIMD_IP_SYNC
+      simdsync();
+      ijnum = localk[m];
+      #endif
 
-      // idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor
-      int idx = ijnum;
-      if (dev_packed==dev_nbor) idx -= n_stride;
-      acctyp4 zeta_ji = zetaij[idx]; // fetch(zeta_ji,idx,zeta_tex);
+      acctyp4 zeta_ji = zetaij[ijnum-2*nbor_pitch];
       numtyp force = zeta_ji.x*tpainv;
       numtyp prefactor_ji = zeta_ji.y;
       f.x += delr1[0]*force;
       f.y += delr1[1]*force;
       f.z += delr1[2]*force;
 
-      if (eflag>0) {
+      if (EVFLAG && eflag) {
         energy+=zeta_ji.z*tpainv;
       }
-      if (vflag>0) {
+      if (EVFLAG && vflag) {
         numtyp mforce = -force;
         virial[0] += mdelr1[0]*mdelr1[0]*mforce;
         virial[1] += mdelr1[1]*mdelr1[1]*mforce;
@@ -843,7 +841,7 @@ __kernel void k_tersoff_zbl_three_end(const __global numtyp4 *restrict x_,
 
       // attractive forces
       for (nbor_k = nbork_start ; nbor_k<k_end; nbor_k+=n_stride) {
-        int k=nbor_mem[nbor_k];
+        int k=dev_nbor[nbor_k];
         k &= NEIGHMASK;
 
         if (k == i) continue;
@@ -881,11 +879,7 @@ __kernel void k_tersoff_zbl_three_end(const __global numtyp4 *restrict x_,
         f.y += fi[1];
         f.z += fi[2];
 
-        // idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor
-        int idx = nbor_k;
-        if (dev_packed==dev_nbor) idx -= n_stride;
-
-        acctyp4 zeta_jk = zetaij[idx]; // fetch(zeta_jk,idx,zeta_tex);
+        acctyp4 zeta_jk = zetaij[nbor_k-2*nbor_pitch];
         numtyp prefactor_jk = zeta_jk.y;
         int jkiparam=elem2param[jtype*nelements*nelements+ktype*nelements+itype];
         ts1_param = ts1[jkiparam]; //fetch4(ts1_jkiparam,jkiparam,ts1_tex);
@@ -906,42 +900,39 @@ __kernel void k_tersoff_zbl_three_end(const __global numtyp4 *restrict x_,
         f.z += fi[2];
       } // for nbor_k
     } // for nbor_j
-
-    #ifdef THREE_CONCURRENT
-    store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset,
-                  eflag,vflag,ans,engv);
-    #else
-    store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset,
-                    eflag,vflag,ans,engv);
-    #endif
   } // if ii
+  #ifdef THREE_CONCURRENT
+  store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset,
+                eflag,vflag,ans,engv);
+  #else
+  store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset,
+                  eflag,vflag,ans,engv,NUM_BLOCKS_X);
+  #endif
 }
 
 __kernel void k_tersoff_zbl_three_end_vatom(const __global numtyp4 *restrict x_,
                                         const __global numtyp4 *restrict ts1_in,
                                         const __global numtyp4 *restrict ts2_in,
                                         const __global numtyp4 *restrict ts4_in,
-                                        const __global numtyp *restrict cutsq,
                                         const __global int *restrict map,
                                         const __global int *restrict elem2param,
                                         const int nelements, const int nparams,
                                         const __global acctyp4 *restrict zetaij,
                                         const __global int * dev_nbor,
-                                        const __global int * dev_packed,
                                         const __global int * dev_ilist,
-                                        const __global int * dev_short_nbor,
                                         __global acctyp4 *restrict ans,
                                         __global acctyp *restrict engv,
                                         const int eflag, const int vflag,
                                         const int inum,  const int nbor_pitch,
                                         const int t_per_atom, const int gpu_nbor) {
-  __local int tpa_sq, n_stride;
-  tpa_sq=fast_mul(t_per_atom,t_per_atom);
+  const int tpa_sq=fast_mul(t_per_atom,t_per_atom);
   numtyp lam3, powermint, bigr, bigd, c, d, h, gamma;
 
-  int tid, ii, offset;
+  int tid, ii, offset, n_stride;
   atom_info(tpa_sq,ii,tid,offset);
 
+  local_allocate_store_three();
+
   __local numtyp4 ts1[SHARED_SIZE];
   __local numtyp4 ts2[SHARED_SIZE];
   __local numtyp4 ts4[SHARED_SIZE];
@@ -951,23 +942,25 @@ __kernel void k_tersoff_zbl_three_end_vatom(const __global numtyp4 *restrict x_,
     ts4[tid]=ts4_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
-  __local int red_acc[BLOCK_PAIR];
+  #ifdef LAL_SIMD_IP_SYNC
+  __local int localk[BLOCK_PAIR];
+  #endif
 
   __syncthreads();
 
   if (ii<inum) {
     int i, numj, nbor_j, nbor_end, k_end;
-    const __global int* nbor_mem = dev_packed;
     int offset_j=offset/t_per_atom;
-    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
-              n_stride,nbor_end,nbor_j);
+    nbor_info_p(dev_nbor,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
+                n_stride,nbor_end,nbor_j);
     int offset_k=tid & (t_per_atom-1);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
@@ -976,17 +969,9 @@ __kernel void k_tersoff_zbl_three_end_vatom(const __global numtyp4 *restrict x_,
 
     numtyp tpainv = ucl_recip((numtyp)t_per_atom);
 
-    // recalculate numj and nbor_end for use of the short nbor list
-    if (dev_packed==dev_nbor) {
-      numj = dev_short_nbor[nbor_j];
-      nbor_j += n_stride;
-      nbor_end = nbor_j+fast_mul(numj,n_stride);
-      nbor_mem = dev_short_nbor;
-    }
-
     for ( ; nbor_j<nbor_end; nbor_j+=n_stride) {
 
-      int j=nbor_mem[nbor_j];
+      int j=dev_nbor[nbor_j];
       j &= NEIGHMASK;
 
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
@@ -1005,62 +990,52 @@ __kernel void k_tersoff_zbl_three_end_vatom(const __global numtyp4 *restrict x_,
       mdelr1[1] = -delr1[1];
       mdelr1[2] = -delr1[2];
 
-      int nbor_k,numk;
-      if (dev_nbor==dev_packed) {
-        if (gpu_nbor) nbor_k=j+nbor_pitch;
-        else nbor_k=dev_ilist[j]+nbor_pitch;
-        numk=dev_nbor[nbor_k];
-        nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
-        k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk & (t_per_atom-1));
-        nbor_k+=offset_k;
-      } else {
-        nbor_k=dev_ilist[j]+nbor_pitch;
-        numk=dev_nbor[nbor_k];
-        nbor_k+=nbor_pitch;
-        nbor_k=dev_nbor[nbor_k];
-        k_end=nbor_k+numk;
-        nbor_k+=offset_k;
-      }
+      int nbor_k;
+      if (gpu_nbor) nbor_k=j+nbor_pitch;
+      else nbor_k=dev_ilist[j]+nbor_pitch;
+      const int numk=dev_nbor[nbor_k];
+      nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
+      k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk & (t_per_atom-1));
+      nbor_k+=offset_k;
 
-      // recalculate numk and k_end for the use of short neighbor list
-      if (dev_packed==dev_nbor) {
-        numk = dev_short_nbor[nbor_k];
-        nbor_k += n_stride;
-        k_end = nbor_k+fast_mul(numk,n_stride);
-      }
       int nbork_start = nbor_k;
 
       // look up for zeta_ji
+      #ifdef LAL_SIMD_IP_SYNC
       int m = tid / t_per_atom;
-      int ijnum = -1;
+      #endif
+      int ijnum;
       for ( ; nbor_k<k_end; nbor_k+=n_stride) {
-        int k=nbor_mem[nbor_k];
+        int k=dev_nbor[nbor_k];
         k &= NEIGHMASK;
         if (k == i) {
+          #ifdef LAL_SIMD_IP_SYNC
+          localk[m] = nbor_k;
+          #else
           ijnum = nbor_k;
-          red_acc[m] = ijnum;
+          #endif
           break;
         }
       }
 
       numtyp r1 = ucl_sqrt(rsq1);
       numtyp r1inv = ucl_rsqrt(rsq1);
-      if (ijnum < 0) ijnum = red_acc[m];
+      #ifdef LAL_SIMD_IP_SYNC
+      simdsync();
+      ijnum = localk[m];
+      #endif
 
-      // idx to zetaij is shifted by n_stride relative to ijnum in dev_short_nbor
-      int idx = ijnum;
-      if (dev_packed==dev_nbor) idx -= n_stride;
-      acctyp4 zeta_ji = zetaij[idx]; //  fetch(zeta_ji,idx,zeta_tex);
+      acctyp4 zeta_ji = zetaij[ijnum-2*nbor_pitch];
       numtyp force = zeta_ji.x*tpainv;
       numtyp prefactor_ji = zeta_ji.y;
       f.x += delr1[0]*force;
       f.y += delr1[1]*force;
       f.z += delr1[2]*force;
 
-      if (eflag>0) {
+      if (EVFLAG && eflag) {
         energy+=zeta_ji.z*tpainv;
       }
-      if (vflag>0) {
+      if (EVFLAG && vflag) {
         numtyp mforce = -force;
         virial[0] += mdelr1[0]*mdelr1[0]*mforce;
         virial[1] += mdelr1[1]*mdelr1[1]*mforce;
@@ -1072,7 +1047,7 @@ __kernel void k_tersoff_zbl_three_end_vatom(const __global numtyp4 *restrict x_,
 
       // attractive forces
       for (nbor_k = nbork_start; nbor_k<k_end; nbor_k+=n_stride) {
-        int k=nbor_mem[nbor_k];
+        int k=dev_nbor[nbor_k];
         k &= NEIGHMASK;
 
         if (k == i) continue;
@@ -1088,7 +1063,6 @@ __kernel void k_tersoff_zbl_three_end_vatom(const __global numtyp4 *restrict x_,
         delr2[2] = kx.z-jx.z;
         numtyp rsq2 = delr2[0]*delr2[0] + delr2[1]*delr2[1] + delr2[2]*delr2[2];
 
-        if (rsq2 > cutsq[jikparam]) continue;
         numtyp r2 = ucl_sqrt(rsq2);
         numtyp r2inv = ucl_rsqrt(rsq2);
 
@@ -1118,10 +1092,7 @@ __kernel void k_tersoff_zbl_three_end_vatom(const __global numtyp4 *restrict x_,
         virial[4] += TWOTHIRD*(mdelr1[0]*fj[2] + delr2[0]*fk[2]);
         virial[5] += TWOTHIRD*(mdelr1[1]*fj[2] + delr2[1]*fk[2]);
 
-        // idx to zetaij is shifted by n_stride relative to nbor_k in dev_short_nbor
-        int idx = nbor_k;
-        if (dev_packed==dev_nbor) idx -= n_stride;
-        acctyp4 zeta_jk = zetaij[idx]; // fetch(zeta_jk,idx,zeta_tex);
+        acctyp4 zeta_jk = zetaij[nbor_k-2*nbor_pitch];
         numtyp prefactor_jk = zeta_jk.y;
 
         int jkiparam=elem2param[jtype*nelements*nelements+ktype*nelements+itype];
@@ -1150,14 +1121,13 @@ __kernel void k_tersoff_zbl_three_end_vatom(const __global numtyp4 *restrict x_,
         virial[5] += TWOTHIRD*(delr2[1]*fj[2] + mdelr1[1]*fk[2]);
       }
     } // for nbor
-
-    #ifdef THREE_CONCURRENT
-    store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset,
-                  eflag,vflag,ans,engv);
-    #else
-    store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset,
-                    eflag,vflag,ans,engv);
-    #endif
   } // if ii
+  #ifdef THREE_CONCURRENT
+  store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset,
+                eflag,vflag,ans,engv);
+  #else
+  store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset,
+                  eflag,vflag,ans,engv,NUM_BLOCKS_X);
+  #endif
 }
 
diff --git a/lib/gpu/lal_tersoff_zbl.h b/lib/gpu/lal_tersoff_zbl.h
index eb03e9fb02..b82b391765 100644
--- a/lib/gpu/lal_tersoff_zbl.h
+++ b/lib/gpu/lal_tersoff_zbl.h
@@ -65,7 +65,7 @@ class TersoffZBL : public BaseThree<numtyp, acctyp> {
   bool shared_types;
 
   /// Number of atom types
-  int _lj_types;
+  int _ntypes;
 
   /// ts1.x = lam1, ts1.y = lam2,  ts1.z = lam3, ts1.w = powermint
   UCL_D_Vec<numtyp4> ts1;
@@ -80,7 +80,7 @@ class TersoffZBL : public BaseThree<numtyp, acctyp> {
   /// ts6.x = Z_i, ts6.y = Z_j, ts6.z = ZBLcut, ts6.w = ZBLexpscale
   UCL_D_Vec<numtyp4> ts6;
 
-  UCL_D_Vec<numtyp> cutsq;
+  UCL_D_Vec<numtyp> cutsq_pair;
 
   UCL_D_Vec<int> elem2param;
   UCL_D_Vec<int> map;
@@ -91,15 +91,13 @@ class TersoffZBL : public BaseThree<numtyp, acctyp> {
   /// zetaij.w = zetaij
   UCL_D_Vec<acctyp4>   _zetaij;
 
-  UCL_Kernel k_zeta;
-  UCL_Texture ts1_tex, ts2_tex, ts3_tex, ts4_tex, ts5_tex, ts6_tex;
+  UCL_Kernel k_zeta, k_zeta_noev, *k_zeta_selt;
 
   numtyp _global_e,_global_a_0,_global_epsilon_0;
-  numtyp _cutshortsq;
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag, const int evatom);
+  int loop(const int eflag, const int vflag, const int evatom, bool &success);
 };
 
 }
diff --git a/lib/gpu/lal_tersoff_zbl_ext.cpp b/lib/gpu/lal_tersoff_zbl_ext.cpp
index d1a9e090b6..518b535627 100644
--- a/lib/gpu/lal_tersoff_zbl_ext.cpp
+++ b/lib/gpu/lal_tersoff_zbl_ext.cpp
@@ -70,7 +70,7 @@ int tersoff_zbl_gpu_init(const int ntypes, const int inum, const int nall,
 
   int init_ok=0;
   if (world_me==0)
-    init_ok=TSZMF.init(ntypes, inum, nall, 300, cell_size, gpu_split, screen,
+    init_ok=TSZMF.init(ntypes, inum, nall, max_nbors, cell_size, gpu_split, screen,
                       host_map, nelements, host_elem2param, nparams,
                       ts_lam1, ts_lam2, ts_lam3, ts_powermint,
                       ts_biga, ts_bigb, ts_bigr, ts_bigd,
@@ -93,7 +93,7 @@ int tersoff_zbl_gpu_init(const int ntypes, const int inum, const int nall,
       fflush(screen);
     }
     if (gpu_rank==i && world_me!=0)
-      init_ok=TSZMF.init(ntypes, inum, nall, 300, cell_size, gpu_split, screen,
+      init_ok=TSZMF.init(ntypes, inum, nall, max_nbors, cell_size, gpu_split, screen,
                         host_map, nelements, host_elem2param, nparams,
                         ts_lam1, ts_lam2, ts_lam3, ts_powermint,
                         ts_biga, ts_bigb, ts_bigr, ts_bigd,
@@ -110,7 +110,7 @@ int tersoff_zbl_gpu_init(const int ntypes, const int inum, const int nall,
     fprintf(screen,"\n");
 
   if (init_ok==0)
-    TSZMF.estimate_gpu_overhead();
+    TSZMF.estimate_gpu_overhead(1);
   return init_ok;
 }
 
diff --git a/lib/gpu/lal_ufm.cpp b/lib/gpu/lal_ufm.cpp
index a86d07f340..f6a48d4470 100644
--- a/lib/gpu/lal_ufm.cpp
+++ b/lib/gpu/lal_ufm.cpp
@@ -131,20 +131,9 @@ double UFMT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void UFMT::loop(const bool _eflag, const bool _vflag) {
+int UFMT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -152,8 +141,8 @@ void UFMT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &uf1, &uf3, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &uf1, &uf3, &sp_lj,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag,
                           &vflag, &ainum, &nbor_pitch,
@@ -166,6 +155,7 @@ void UFMT::loop(const bool _eflag, const bool _vflag) {
                      &ainum, &nbor_pitch, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class UFM<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_ufm.cu b/lib/gpu/lal_ufm.cu
index 03d1e85bdf..9d6c7b978a 100644
--- a/lib/gpu/lal_ufm.cu
+++ b/lib/gpu/lal_ufm.cu
@@ -40,16 +40,19 @@ __kernel void k_ufm(const __global numtyp4 *restrict x_,
   int tid, ii, offset;
   atom_info(t_per_atom,ii,tid,offset);
 
-  acctyp energy=(acctyp)0;
+  int n_stride;
+  local_allocate_store_pair();
+
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int i, numj, nbor, nbor_end;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -81,10 +84,10 @@ __kernel void k_ufm(const __global numtyp4 *restrict x_,
         f.y += dely*force;
         f.z += delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           energy += - factor_lj * uf3[mtype].x*log(1.0 - expuf) - uf3[mtype].z;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -95,9 +98,9 @@ __kernel void k_ufm(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
 __kernel void k_ufm_fast(const __global numtyp4 *restrict x_,
@@ -116,26 +119,29 @@ __kernel void k_ufm_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 uf1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp4 uf3[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   if (tid<4)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     uf1[tid]=uf1_in[tid];
-    if (eflag>0)
+    if (EVFLAG && eflag)
       uf3[tid]=uf3_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int i, numj, nbor, nbor_end;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -167,10 +173,10 @@ __kernel void k_ufm_fast(const __global numtyp4 *restrict x_,
         f.y += dely*force;
         f.z += delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           energy += - factor_lj * uf3[mtype].x * log(1.0 - expuf) - uf3[mtype].z;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -181,8 +187,8 @@ __kernel void k_ufm_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
diff --git a/lib/gpu/lal_ufm.h b/lib/gpu/lal_ufm.h
index 14b96bcc86..390af831ba 100644
--- a/lib/gpu/lal_ufm.h
+++ b/lib/gpu/lal_ufm.h
@@ -77,7 +77,7 @@ class UFM : public BaseAtomic<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_ufm_ext.cpp b/lib/gpu/lal_ufm_ext.cpp
index 12809a28fb..432cbb2e63 100644
--- a/lib/gpu/lal_ufm_ext.cpp
+++ b/lib/gpu/lal_ufm_ext.cpp
@@ -57,7 +57,7 @@ int ufml_gpu_init(const int ntypes, double **cutsq, double **host_uf1,
   int init_ok=0;
   if (world_me==0)
     init_ok=UFMLMF.init(ntypes, cutsq, host_uf1, host_uf2, host_uf3,
-                        offset, special_lj, inum, nall, 300,
+                        offset, special_lj, inum, nall, max_nbors,
                         maxspecial, cell_size, gpu_split, screen);
 
   UFMLMF.device->world_barrier();
@@ -75,7 +75,7 @@ int ufml_gpu_init(const int ntypes, double **cutsq, double **host_uf1,
     }
     if (gpu_rank==i && world_me!=0)
       init_ok=UFMLMF.init(ntypes, cutsq, host_uf1, host_uf2, host_uf3,
-                         offset, special_lj, inum, nall, 300, maxspecial,
+                         offset, special_lj, inum, nall, max_nbors, maxspecial,
                          cell_size, gpu_split, screen);
 
     UFMLMF.device->gpu_barrier();
diff --git a/lib/gpu/lal_vashishta.cpp b/lib/gpu/lal_vashishta.cpp
index 4af8a0f71c..c343de3f55 100644
--- a/lib/gpu/lal_vashishta.cpp
+++ b/lib/gpu/lal_vashishta.cpp
@@ -50,7 +50,7 @@ int VashishtaT::init(const int ntypes, const int nlocal, const int nall, const i
            const double* gamma, const double* eta,
            const double* lam1inv, const double* lam4inv,
            const double* zizj, const double* mbigd,
-           const double* dvrc, const double* big6w, 
+           const double* dvrc, const double* big6w,
            const double* heta, const double* bigh,
            const double* bigw, const double* c0,
            const double* costheta, const double* bigb,
@@ -138,8 +138,6 @@ int VashishtaT::init(const int ntypes, const int nlocal, const int nall, const i
     dview[i].w=static_cast<numtyp>(r0[i]);
   }
 
-  _cutshortsq = static_cast<numtyp>(r0sqmax);
-
   ucl_copy(param4,dview,false);
   param4_tex.get_texture(*(this->pair_program),"param4_tex");
   param4_tex.bind_float(param4,4);
@@ -212,60 +210,33 @@ double VashishtaT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void VashishtaT::loop(const bool _eflag, const bool _vflag, const int evatom) {
-  // Compute the block size and grid size to keep all cores busy
-  int BX=this->block_pair();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
+int VashishtaT::loop(const int eflag, const int vflag, const int evatom,
+                     bool &success) {
+  const int nbor_pitch=this->nbor->nbor_pitch();
 
   // build the short neighbor list
   int ainum=this->_ainum;
-  int nbor_pitch=this->nbor->nbor_pitch();
-  int GX=static_cast<int>(ceil(static_cast<double>(ainum)/
-                               (BX/this->_threads_per_atom)));
-
-  this->k_short_nbor.set_size(GX,BX);
-  this->k_short_nbor.run(&this->atom->x, &this->nbor->dev_nbor,
-                         &this->_nbor_data->begin(),
-                         &this->dev_short_nbor, &_cutshortsq, &ainum,
-                         &nbor_pitch, &this->_threads_per_atom);
-
-  // this->_nbor_data == nbor->dev_packed for gpu_nbor == 0 and tpa > 1
-  // this->_nbor_data == nbor->dev_nbor for gpu_nbor == 1 or tpa == 1
-  ainum=this->ans->inum();
-  nbor_pitch=this->nbor->nbor_pitch();
-  GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
-                               (BX/this->_threads_per_atom)));
   this->time_pair.start();
 
-  // note that k_pair does not run with the short neighbor list
-  this->k_pair.set_size(GX,BX);
-  this->k_pair.run(&this->atom->x, &param1, &param2, &param3, &param4, &param5,
-                   &map, &elem2param, &_nelements,
-                   &this->nbor->dev_nbor, &this->_nbor_data->begin(),
-                   &this->ans->force, &this->ans->engv,
-                   &eflag, &vflag, &ainum, &nbor_pitch,
-                   &this->_threads_per_atom);
+  int BX=this->block_pair();
+  int GX=static_cast<int>(ceil(static_cast<double>(ainum)/BX));
+  this->k_short_nbor.set_size(GX,BX);
+  this->k_short_nbor.run(&this->atom->x, &param4, &map, &elem2param,
+                         &_nelements, &_nparams, &this->nbor->dev_nbor,
+                         &this->nbor->dev_packed, &ainum, &nbor_pitch,
+                         &this->_threads_per_atom);
 
+  ainum=this->ans->inum();
   BX=this->block_size();
   GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                            (BX/(KTHREADS*JTHREADS))));
-  
-  this->k_three_center.set_size(GX,BX);
-  this->k_three_center.run(&this->atom->x, &param1, &param2, &param3, &param4, &param5,
-                           &map, &elem2param, &_nelements,
-                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
-                           &this->dev_short_nbor,
-                           &this->ans->force, &this->ans->engv, &eflag, &vflag, &ainum,
+  this->k_3center_sel->set_size(GX,BX);
+  this->k_3center_sel->run(&this->atom->x, &param1, &param2, &param3, &param4,
+                           &param5, &map, &elem2param, &_nelements,
+                           &this->nbor->dev_nbor, &this->ans->force,
+                           &this->ans->engv, &eflag, &vflag, &ainum,
                            &nbor_pitch, &this->_threads_per_atom, &evatom);
+
   Answer<numtyp,acctyp> *end_ans;
   #ifdef THREE_CONCURRENT
   end_ans=this->ans2;
@@ -274,23 +245,34 @@ void VashishtaT::loop(const bool _eflag, const bool _vflag, const int evatom) {
   #endif
   if (evatom!=0) {
     this->k_three_end_vatom.set_size(GX,BX);
-    this->k_three_end_vatom.run(&this->atom->x, &param1, &param2, &param3, &param4, &param5,
-                          &map, &elem2param, &_nelements,
-                          &this->nbor->dev_nbor, &this->_nbor_data->begin(),
-                          &this->nbor->dev_ilist, &this->dev_short_nbor,
-                          &end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum,
-                          &nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor);
+    this->k_three_end_vatom.run(&this->atom->x, &param1, &param2, &param3,
+                          &param4, &param5, &map, &elem2param, &_nelements,
+                          &this->nbor->dev_nbor, &this->nbor->three_ilist,
+                          &end_ans->force, &end_ans->engv, &eflag, &vflag,
+                          &ainum, &nbor_pitch, &this->_threads_per_atom,
+                          &this->_gpu_nbor);
   } else {
-    this->k_three_end.set_size(GX,BX);
-    this->k_three_end.run(&this->atom->x, &param1, &param2, &param3, &param4, &param5,
-                          &map, &elem2param, &_nelements,
-                          &this->nbor->dev_nbor, &this->_nbor_data->begin(),
-                          &this->nbor->dev_ilist, &this->dev_short_nbor,
-                          &end_ans->force, &end_ans->engv, &eflag, &vflag, &ainum,
-                          &nbor_pitch, &this->_threads_per_atom, &this->_gpu_nbor);
+    this->k_3end_sel->set_size(GX,BX);
+    this->k_3end_sel->run(&this->atom->x, &param1, &param2, &param3, &param4,
+                          &param5, &map, &elem2param, &_nelements,
+                          &this->nbor->dev_nbor, &this->nbor->three_ilist,
+                          &end_ans->force, &end_ans->engv, &eflag, &vflag,
+                          &ainum, &nbor_pitch, &this->_threads_per_atom,
+                          &this->_gpu_nbor);
   }
 
+  BX=this->block_pair();
+  int GXT=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
+                           (BX/this->_threads_per_atom)));
+  // note that k_pair does not run with the short neighbor list
+  this->k_sel->set_size(GXT,BX);
+  this->k_sel->run(&this->atom->x, &param1, &param2, &param3, &param4, &param5,
+                   &map, &elem2param, &_nelements, &this->nbor->dev_packed,
+                   &this->ans->force, &this->ans->engv,  &eflag, &vflag,
+                   &ainum, &nbor_pitch, &GX);
+
   this->time_pair.stop();
+  return GX;
 }
 
 template class Vashishta<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_vashishta.cu b/lib/gpu/lal_vashishta.cu
index da15aaf09a..6c9ba14b4a 100644
--- a/lib/gpu/lal_vashishta.cu
+++ b/lib/gpu/lal_vashishta.cu
@@ -32,6 +32,14 @@ _texture( param4_tex,int4);
 _texture( param5_tex,int4);
 #endif
 
+#if (__CUDACC_VER_MAJOR__ >= 11)
+#define param1_tex param1
+#define param2_tex param2
+#define param3_tex param3
+#define param4_tex param4
+#define param5_tex param5
+#endif
+
 #else
 #define pos_tex x_
 #define param1_tex param1
@@ -41,92 +49,167 @@ _texture( param5_tex,int4);
 #define param5_tex param5
 #endif
 
+
+
 #define THIRD (numtyp)0.66666666666666666667
 
 //#define THREE_CONCURRENT
 
-#if (ARCH < 300)
+#if (SHUFFLE_AVAIL == 0)
 
-#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom, offset, \
-                      eflag, vflag, ans, engv)                              \
+#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom,       \
+                        offset, eflag, vflag, ans, engv, ev_stride)         \
   if (t_per_atom>1) {                                                       \
-    __local acctyp red_acc[6][BLOCK_ELLIPSE];                               \
-    red_acc[0][tid]=f.x;                                                    \
-    red_acc[1][tid]=f.y;                                                    \
-    red_acc[2][tid]=f.z;                                                    \
-    red_acc[3][tid]=energy;                                                 \
-    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-      if (offset < s) {                                                     \
-        for (int r=0; r<4; r++)                                             \
-          red_acc[r][tid] += red_acc[r][tid+s];                             \
+    simd_reduce_add3(t_per_atom, red_acc, offset, tid, f.x, f.y, f.z);      \
+    if (EVFLAG && (vflag==2 || eflag==2)) {                                 \
+      if (eflag) {                                                          \
+        simdsync();                                                         \
+        simd_reduce_add1(t_per_atom, red_acc, offset, tid, energy);         \
       }                                                                     \
-    }                                                                       \
-    f.x=red_acc[0][tid];                                                    \
-    f.y=red_acc[1][tid];                                                    \
-    f.z=red_acc[2][tid];                                                    \
-    energy=red_acc[3][tid];                                                 \
-    if (vflag>0) {                                                          \
-      for (int r=0; r<6; r++)                                               \
-        red_acc[r][tid]=virial[r];                                          \
-      for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
-        if (offset < s) {                                                   \
-          for (int r=0; r<6; r++)                                           \
-            red_acc[r][tid] += red_acc[r][tid+s];                           \
-        }                                                                   \
+      if (vflag) {                                                          \
+        simdsync();                                                         \
+        simd_reduce_arr(6, t_per_atom, red_acc, offset, tid, virial);       \
       }                                                                     \
-      for (int r=0; r<6; r++)                                               \
-        virial[r]=red_acc[r][tid];                                          \
     }                                                                       \
   }                                                                         \
-  if (offset==0) {                                                          \
-    int ei=ii;                                                              \
-    if (eflag>0) {                                                          \
-      engv[ei]+=energy*(acctyp)0.5;                                         \
-      ei+=inum;                                                             \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (int i=0; i<6; i++) {                                             \
-        engv[ei]+=virial[i]*(acctyp)0.5;                                    \
-        ei+=inum;                                                           \
-      }                                                                     \
-    }                                                                       \
+  if (offset==0 && ii<inum) {                                               \
     acctyp4 old=ans[ii];                                                    \
     old.x+=f.x;                                                             \
     old.y+=f.y;                                                             \
     old.z+=f.z;                                                             \
     ans[ii]=old;                                                            \
+  }                                                                         \
+  if (EVFLAG && (eflag || vflag)) {                                         \
+    int ei=BLOCK_ID_X;                                                      \
+    if (eflag!=2 && vflag!=2) {                                             \
+      if (eflag) {                                                          \
+        simdsync();                                                         \
+        block_reduce_add1(simd_size(), red_acc, tid, energy);               \
+        if (vflag) __syncthreads();                                         \
+        if (tid==0) {                                                       \
+          engv[ei]+=energy*(acctyp)0.5;                                     \
+          ei+=ev_stride;                                                    \
+        }                                                                   \
+      }                                                                     \
+      if (vflag) {                                                          \
+        simdsync();                                                         \
+        block_reduce_arr(6, simd_size(), red_acc, tid, virial);             \
+        if (tid==0) {                                                       \
+          for (int r=0; r<6; r++) {                                         \
+            engv[ei]+=virial[r]*(acctyp)0.5;                                \
+            ei+=ev_stride;                                                  \
+          }                                                                 \
+        }                                                                   \
+      }                                                                     \
+    } else if (offset==0 && ii<inum) {                                      \
+      int ei=ii;                                                            \
+      if (EVFLAG && eflag) {                                                \
+        engv[ei]+=energy*(acctyp)0.5;                                       \
+        ei+=inum;                                                           \
+      }                                                                     \
+      if (EVFLAG && vflag) {                                                \
+        for (int i=0; i<6; i++) {                                           \
+          engv[ei]+=virial[i]*(acctyp)0.5;                                  \
+          ei+=inum;                                                         \
+        }                                                                   \
+      }                                                                     \
+    }                                                                       \
   }
 
 #else
 
-#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom, offset, \
-                      eflag, vflag, ans, engv)                              \
+#if (EVFLAG == 1)
+
+#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom,       \
+                        offset, eflag, vflag, ans, engv, ev_stride)         \
   if (t_per_atom>1) {                                                       \
-    for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                         \
-        f.x += shfl_xor(f.x, s, t_per_atom);                                \
-        f.y += shfl_xor(f.y, s, t_per_atom);                                \
-        f.z += shfl_xor(f.z, s, t_per_atom);                                \
-        energy += shfl_xor(energy, s, t_per_atom);                          \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (unsigned int s=t_per_atom/2; s>0; s>>=1) {                       \
-          for (int r=0; r<6; r++)                                           \
-            virial[r] += shfl_xor(virial[r], s, t_per_atom);                \
-      }                                                                     \
+    simd_reduce_add3(t_per_atom, f.x, f.y, f.z);                            \
+    if (vflag==2 || eflag==2) {                                             \
+      if (eflag)                                                            \
+        simd_reduce_add1(t_per_atom,energy);                                \
+      if (vflag)                                                            \
+        simd_reduce_arr(6, t_per_atom,virial);                              \
     }                                                                       \
   }                                                                         \
-  if (offset==0) {                                                          \
-    int ei=ii;                                                              \
-    if (eflag>0) {                                                          \
-      engv[ei]+=energy*(acctyp)0.5;                                         \
-      ei+=inum;                                                             \
-    }                                                                       \
-    if (vflag>0) {                                                          \
-      for (int i=0; i<6; i++) {                                             \
-        engv[ei]+=virial[i]*(acctyp)0.5;                                    \
+  if (offset==0 && ii<inum) {                                               \
+    acctyp4 old=ans[ii];                                                    \
+    old.x+=f.x;                                                             \
+    old.y+=f.y;                                                             \
+    old.z+=f.z;                                                             \
+    ans[ii]=old;                                                            \
+  }                                                                         \
+  if (eflag || vflag) {                                                     \
+    if (eflag!=2 && vflag!=2) {                                             \
+      const int vwidth = simd_size();                                       \
+      const int voffset = tid & (simd_size() - 1);                          \
+      const int bnum = tid/simd_size();                                     \
+      int active_subgs = BLOCK_SIZE_X/simd_size();                          \
+      for ( ; active_subgs > 1; active_subgs /= vwidth) {                   \
+        if (active_subgs < BLOCK_SIZE_X/simd_size()) __syncthreads();       \
+        if (bnum < active_subgs) {                                          \
+          if (eflag) {                                                      \
+            simd_reduce_add1(vwidth, energy);                               \
+            if (voffset==0) red_acc[6][bnum] = energy;                      \
+          }                                                                 \
+          if (vflag) {                                                      \
+            simd_reduce_arr(6, vwidth, virial);                             \
+            if (voffset==0)                                                 \
+              for (int r=0; r<6; r++) red_acc[r][bnum]=virial[r];           \
+          }                                                                 \
+        }                                                                   \
+                                                                            \
+        __syncthreads();                                                    \
+        if (tid < active_subgs) {                                           \
+            if (eflag) energy = red_acc[6][tid];                            \
+          if (vflag)                                                        \
+            for (int r = 0; r < 6; r++) virial[r] = red_acc[r][tid];        \
+        } else {                                                            \
+          if (eflag) energy = (acctyp)0;                                    \
+          if (vflag) for (int r = 0; r < 6; r++) virial[r] = (acctyp)0;     \
+        }                                                                   \
+      }                                                                     \
+                                                                            \
+      if (bnum == 0) {                                                      \
+        int ei=BLOCK_ID_X;                                                  \
+        if (eflag) {                                                        \
+          simd_reduce_add1(vwidth, energy);                                 \
+          if (tid==0) {                                                     \
+            engv[ei]+=energy*(acctyp)0.5;                                   \
+            ei+=ev_stride;                                                  \
+          }                                                                 \
+        }                                                                   \
+        if (vflag) {                                                        \
+          simd_reduce_arr(6, vwidth, virial);                               \
+          if (tid==0) {                                                     \
+            for (int r=0; r<6; r++) {                                       \
+              engv[ei]+=virial[r]*(acctyp)0.5;                              \
+              ei+=ev_stride;                                                \
+            }                                                               \
+          }                                                                 \
+        }                                                                   \
+      }                                                                     \
+    } else if (offset==0 && ii<inum) {                                      \
+      int ei=ii;                                                            \
+      if (eflag) {                                                          \
+        engv[ei]+=energy*(acctyp)0.5;                                       \
         ei+=inum;                                                           \
       }                                                                     \
+      if (vflag) {                                                          \
+        for (int i=0; i<6; i++) {                                           \
+          engv[ei]+=virial[i]*(acctyp)0.5;                                  \
+          ei+=inum;                                                         \
+        }                                                                   \
+      }                                                                     \
     }                                                                       \
+  }
+
+#else
+
+#define store_answers_p(f, energy, virial, ii, inum, tid, t_per_atom,       \
+                        offset, eflag, vflag, ans, engv, ev_stride)         \
+  if (t_per_atom>1)                                                         \
+    simd_reduce_add3(t_per_atom, f.x, f.y, f.z);                            \
+  if (offset==0 && ii<inum) {                                               \
     acctyp4 old=ans[ii];                                                    \
     old.x+=f.x;                                                             \
     old.y+=f.y;                                                             \
@@ -135,55 +218,58 @@ _texture( param5_tex,int4);
   }
 
 #endif
+#endif
 
 __kernel void k_vashishta_short_nbor(const __global numtyp4 *restrict x_,
-                                     const __global int * dev_nbor,
+                                     const __global numtyp4 *restrict param4,
+                                     const __global int *restrict map,
+                                     const __global int *restrict elem2param,
+                                     const int nelements, const int nparams,
+                                     __global int * dev_nbor,
                                      const __global int * dev_packed,
-                                     __global int * dev_short_nbor,
-                                     const numtyp _cutshortsq,
                                      const int inum, const int nbor_pitch,
                                      const int t_per_atom) {
-  __local int n_stride;
-  int tid, ii, offset;
-  atom_info(t_per_atom,ii,tid,offset);
+  const int ii=GLOBAL_ID_X;
 
   if (ii<inum) {
-    int nbor, nbor_end;
-    int i, numj;
-    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
-              n_stride,nbor_end,nbor);
+    const int i=dev_packed[ii];
+    int nbor=ii+nbor_pitch;
+    const int numj=dev_packed[nbor];
+    nbor+=nbor_pitch;
+    const int nbor_end=nbor+fast_mul(numj,nbor_pitch);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
+    int itype=ix.w;
+    itype=map[itype];
+    int newj=0;
 
-    int ncount = 0;
-    int m = nbor;
-    dev_short_nbor[m] = 0;
-    int nbor_short = nbor+n_stride;
-
-    for ( ; nbor<nbor_end; nbor+=n_stride) {
-
-      int j=dev_packed[nbor];
-      int nj = j;
-      j &= NEIGHMASK;
+    __global int *out_list=dev_nbor+2*nbor_pitch+ii*t_per_atom;
+    const int out_stride=nbor_pitch*t_per_atom-t_per_atom;
 
+    for ( ; nbor<nbor_end; nbor+=nbor_pitch) {
+      int sj=dev_packed[nbor];
+      int j = sj & NEIGHMASK;
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
 
+      int jtype=jx.w;
+      jtype=map[jtype];
+      int ijparam=elem2param[itype*nelements*nelements+jtype*nelements+jtype];
+
       // Compute r12
       numtyp delx = ix.x-jx.x;
       numtyp dely = ix.y-jx.y;
       numtyp delz = ix.z-jx.z;
       numtyp rsq = delx*delx+dely*dely+delz*delz;
 
-      if (rsq<_cutshortsq) {
-        dev_short_nbor[nbor_short] = nj;
-        nbor_short += n_stride;
-        ncount++;
+      if (rsq<param4[ijparam].x) {
+        *out_list=sj;
+        out_list++;
+        newj++;
+        if ((newj & (t_per_atom-1))==0)
+          out_list+=out_stride;
       }
     } // for nbor
-
-    // store the number of neighbors for each thread
-    dev_short_nbor[m] = ncount;
-
+    dev_nbor[ii+nbor_pitch]=newj;
   } // if ii
 }
 
@@ -196,35 +282,37 @@ __kernel void k_vashishta(const __global numtyp4 *restrict x_,
                    const __global int *restrict map,
                    const __global int *restrict elem2param,
                    const int nelements,
-                   const __global int * dev_nbor,
                    const __global int * dev_packed,
                    __global acctyp4 *restrict ans,
                    __global acctyp *restrict engv,
                    const int eflag, const int vflag, const int inum,
-                   const int nbor_pitch, const int t_per_atom) {
-  __local int n_stride;
-  int tid, ii, offset;
-  atom_info(t_per_atom,ii,tid,offset);
+                   const int nbor_pitch, const int ev_stride) {
+  const int ii=GLOBAL_ID_X;
+
+  local_allocate_store_pair();
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
-    int nbor, nbor_end, i, numj;
-    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
-              n_stride,nbor_end,nbor);
+    const int i=dev_packed[ii];
+    int nbor=ii+nbor_pitch;
+    const int numj=dev_packed[nbor];
+    nbor+=nbor_pitch;
+    const int nbor_end=nbor+fast_mul(numj,nbor_pitch);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
     int itype=ix.w;
     itype=map[itype];
 
-    for ( ; nbor<nbor_end; nbor+=n_stride) {
+    for ( ; nbor<nbor_end; nbor+=nbor_pitch) {
 
       int j=dev_packed[nbor];
       j &= NEIGHMASK;
@@ -280,10 +368,10 @@ __kernel void k_vashishta(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0)
+        if (EVFLAG && eflag)
           energy += (param3_bigh*reta+vc2-vc3-param3_bigw*r6inv-r*param3_dvrc+param3_c0);
 
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -293,11 +381,10 @@ __kernel void k_vashishta(const __global numtyp4 *restrict x_,
         }
       }
     } // for nbor
-
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
-
+  const int tid=THREAD_ID_X;
+  store_answers_p(f,energy,virial,ii,inum,tid,1,0,eflag,vflag,ans,engv,
+                  ev_stride);
 }
 
 #define threebody(delr1x, delr1y, delr1z, eflag, energy)                     \
@@ -344,9 +431,9 @@ __kernel void k_vashishta(const __global numtyp4 *restrict x_,
   fky = delr2y*(frad2+csfac2)-delr1y*facang12;                               \
   fkz = delr2z*(frad2+csfac2)-delr1z*facang12;                               \
                                                                              \
-  if (eflag>0)                                                               \
+  if (EVFLAG && eflag)                                                       \
     energy+=facrad;                                                          \
-  if (vflag>0) {                                                             \
+  if (EVFLAG && vflag) {                                                     \
     virial[0] += delr1x*fjx + delr2x*fkx;                                    \
     virial[1] += delr1y*fjy + delr2y*fky;                                    \
     virial[2] += delr1z*fjz + delr2z*fkz;                                    \
@@ -402,54 +489,45 @@ __kernel void k_vashishta_three_center(const __global numtyp4 *restrict x_,
                                 const __global int *restrict elem2param,
                                 const int nelements,
                                 const __global int * dev_nbor,
-                                const __global int * dev_packed,
-                                const __global int * dev_short_nbor,
                                 __global acctyp4 *restrict ans,
                                 __global acctyp *restrict engv,
                                 const int eflag, const int vflag,
                                 const int inum,  const int nbor_pitch,
                                 const int t_per_atom, const int evatom) {
-  __local int tpa_sq, n_stride;
-  tpa_sq=fast_mul(t_per_atom,t_per_atom);
+  int n_stride;
+  const int tpa_sq=fast_mul(t_per_atom,t_per_atom);
   numtyp param_gamma_ij, param_r0sq_ij, param_r0_ij, param_gamma_ik, param_r0sq_ik, param_r0_ik;
   numtyp param_costheta_ijk, param_bigc_ijk, param_bigb_ijk, param_big2b_ijk;
 
   int tid, ii, offset;
   atom_info(tpa_sq,ii,tid,offset);
 
-  acctyp energy=(acctyp)0;
+  local_allocate_store_three();
+
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int i, numj, nbor_j, nbor_end;
-    const __global int* nbor_mem = dev_packed;
     int offset_j=offset/t_per_atom;
-    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
-              n_stride,nbor_end,nbor_j);
+    nbor_info_p(dev_nbor,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
+                n_stride,nbor_end,nbor_j);
     int offset_k=tid & (t_per_atom-1);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
     int itype=ix.w;
     itype=map[itype];
 
-    // recalculate numj and nbor_end for use of the short nbor list
-    if (dev_packed==dev_nbor) {
-      numj = dev_short_nbor[nbor_j];
-      nbor_j += n_stride;
-      nbor_end = nbor_j+fast_mul(numj,n_stride);
-      nbor_mem = dev_short_nbor;
-    }
-    int nborj_start = nbor_j;
-
     for ( ; nbor_j<nbor_end; nbor_j+=n_stride) {
 
-      int j=nbor_mem[nbor_j];
+      int j=dev_nbor[nbor_j];
       j &= NEIGHMASK;
 
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
@@ -470,23 +548,13 @@ __kernel void k_vashishta_three_center(const __global numtyp4 *restrict x_,
       param_gamma_ij=param4_ijparam.y;
       param_r0_ij=param4_ijparam.w;
 
-      int nbor_k,k_end;
-      if (dev_packed==dev_nbor) {
-        nbor_k=nborj_start-offset_j+offset_k;
-        int numk = dev_short_nbor[nbor_k-n_stride];
-        k_end = nbor_k+fast_mul(numk,n_stride);
-      } else {
-        nbor_k = nbor_j-offset_j+offset_k;
-        if (nbor_k<=nbor_j) nbor_k += n_stride;
-        k_end = nbor_end;
-      }
+      int nbor_k = nbor_j-offset_j+offset_k;
+      if (nbor_k<=nbor_j) nbor_k += n_stride;
 
-      for ( ; nbor_k<k_end; nbor_k+=n_stride) {
-        int k=nbor_mem[nbor_k];
+      for ( ; nbor_k<nbor_end; nbor_k+=n_stride) {
+        int k=dev_nbor[nbor_k];
         k &= NEIGHMASK;
 
-        if (dev_packed==dev_nbor && k <= j) continue;
-
         numtyp4 kx; fetch4(kx,k,pos_tex);
         int ktype=kx.w;
         ktype=map[ktype];
@@ -528,11 +596,9 @@ __kernel void k_vashishta_three_center(const __global numtyp4 *restrict x_,
     energy*=pre;
     for (int i=0; i<6; i++)
       virial[i]*=pre;
-
-    store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset,
-                    eflag,vflag,ans,engv);
-
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset,
+                eflag,vflag,ans,engv);
 }
 
 __kernel void k_vashishta_three_end(const __global numtyp4 *restrict x_,
@@ -545,53 +611,45 @@ __kernel void k_vashishta_three_end(const __global numtyp4 *restrict x_,
                              const __global int *restrict elem2param,
                              const int nelements,
                              const __global int * dev_nbor,
-                             const __global int * dev_packed,
                              const __global int * dev_ilist,
-                             const __global int * dev_short_nbor,
                              __global acctyp4 *restrict ans,
                              __global acctyp *restrict engv,
                              const int eflag, const int vflag,
                              const int inum,  const int nbor_pitch,
                              const int t_per_atom, const int gpu_nbor) {
-  __local int tpa_sq, n_stride;
-  tpa_sq=fast_mul(t_per_atom,t_per_atom);
+  int n_stride;
+  const int tpa_sq=fast_mul(t_per_atom,t_per_atom);
   numtyp param_gamma_ij, param_r0sq_ij, param_r0_ij, param_gamma_ik, param_r0sq_ik, param_r0_ik;
   numtyp param_costheta_ijk, param_bigc_ijk, param_bigb_ijk, param_big2b_ijk;
 
   int tid, ii, offset;
   atom_info(tpa_sq,ii,tid,offset);
 
-  acctyp energy=(acctyp)0;
+  local_allocate_store_three();
+
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int i, numj, nbor_j, nbor_end, k_end;
-    const __global int* nbor_mem = dev_packed;
     int offset_j=offset/t_per_atom;
-    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
-              n_stride,nbor_end,nbor_j);
+    nbor_info_p(dev_nbor,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
+                n_stride,nbor_end,nbor_j);
     int offset_k=tid & (t_per_atom-1);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
     int itype=ix.w;
     itype=map[itype];
 
-    // recalculate numj and nbor_end for use of the short nbor list
-    if (dev_packed==dev_nbor) {
-      numj = dev_short_nbor[nbor_j];
-      nbor_j += n_stride;
-      nbor_end = nbor_j+fast_mul(numj,n_stride);
-      nbor_mem = dev_short_nbor;
-    }
-
     for ( ; nbor_j<nbor_end; nbor_j+=n_stride) {
-      int j=nbor_mem[nbor_j];
+      int j=dev_nbor[nbor_j];
       j &= NEIGHMASK;
 
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
@@ -612,32 +670,16 @@ __kernel void k_vashishta_three_end(const __global numtyp4 *restrict x_,
       param_gamma_ij=param4_ijparam.y;
       param_r0_ij = param4_ijparam.w;
 
-      int nbor_k,numk;
-      if (dev_nbor==dev_packed) {
-        if (gpu_nbor) nbor_k=j+nbor_pitch;
-        else nbor_k=dev_ilist[j]+nbor_pitch;
-        numk=dev_nbor[nbor_k];
-        nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
-        k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk & (t_per_atom-1));
-        nbor_k+=offset_k;
-      } else {
-        nbor_k=dev_ilist[j]+nbor_pitch;
-        numk=dev_nbor[nbor_k];
-        nbor_k+=nbor_pitch;
-        nbor_k=dev_nbor[nbor_k];
-        k_end=nbor_k+numk;
-        nbor_k+=offset_k;
-      }
-
-      // recalculate numk and k_end for the use of short neighbor list
-      if (dev_packed==dev_nbor) {
-        numk = dev_short_nbor[nbor_k];
-        nbor_k += n_stride;
-        k_end = nbor_k+fast_mul(numk,n_stride);
-      }
+      int nbor_k;
+      if (gpu_nbor) nbor_k=j+nbor_pitch;
+      else nbor_k=dev_ilist[j]+nbor_pitch;
+      const int numk=dev_nbor[nbor_k];
+      nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
+      k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk & (t_per_atom-1));
+      nbor_k+=offset_k;
 
       for ( ; nbor_k<k_end; nbor_k+=n_stride) {
-        int k=nbor_mem[nbor_k];
+        int k=dev_nbor[nbor_k];
         k &= NEIGHMASK;
 
         if (k == i) continue;
@@ -680,14 +722,14 @@ __kernel void k_vashishta_three_end(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    #ifdef THREE_CONCURRENT
-    store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset,
-                  eflag,vflag,ans,engv);
-    #else
-    store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset,
-                    eflag,vflag,ans,engv);
-    #endif
   } // if ii
+  #ifdef THREE_CONCURRENT
+  store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset,
+                eflag,vflag,ans,engv);
+  #else
+  store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset,
+                  eflag,vflag,ans,engv,NUM_BLOCKS_X);
+  #endif
 }
 
 __kernel void k_vashishta_three_end_vatom(const __global numtyp4 *restrict x_,
@@ -700,53 +742,45 @@ __kernel void k_vashishta_three_end_vatom(const __global numtyp4 *restrict x_,
                              const __global int *restrict elem2param,
                              const int nelements,
                              const __global int * dev_nbor,
-                             const __global int * dev_packed,
                              const __global int * dev_ilist,
-                             const __global int * dev_short_nbor,
                              __global acctyp4 *restrict ans,
                              __global acctyp *restrict engv,
                              const int eflag, const int vflag,
                              const int inum,  const int nbor_pitch,
                              const int t_per_atom, const int gpu_nbor) {
-  __local int tpa_sq, n_stride;
-  tpa_sq=fast_mul(t_per_atom,t_per_atom);
+  int n_stride;
+  const int tpa_sq=fast_mul(t_per_atom,t_per_atom);
   numtyp param_gamma_ij, param_r0sq_ij, param_r0_ij, param_gamma_ik, param_r0sq_ik, param_r0_ik;
   numtyp param_costheta_ijk, param_bigc_ijk, param_bigb_ijk, param_big2b_ijk;
 
   int tid, ii, offset;
   atom_info(tpa_sq,ii,tid,offset);
 
-  acctyp energy=(acctyp)0;
+  local_allocate_store_three();
+
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int i, numj, nbor_j, nbor_end, k_end;
-    const __global int* nbor_mem = dev_packed;
     int offset_j=offset/t_per_atom;
-    nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
-              n_stride,nbor_end,nbor_j);
+    nbor_info_p(dev_nbor,nbor_pitch,t_per_atom,ii,offset_j,i,numj,
+                n_stride,nbor_end,nbor_j);
     int offset_k=tid & (t_per_atom-1);
 
     numtyp4 ix; fetch4(ix,i,pos_tex); //x_[i];
     int itype=ix.w;
     itype=map[itype];
 
-    // recalculate numj and nbor_end for use of the short nbor list
-    if (dev_packed==dev_nbor) {
-      numj = dev_short_nbor[nbor_j];
-      nbor_j += n_stride;
-      nbor_end = nbor_j+fast_mul(numj,n_stride);
-      nbor_mem = dev_short_nbor;
-    }
-
     for ( ; nbor_j<nbor_end; nbor_j+=n_stride) {
-      int j=nbor_mem[nbor_j];
+      int j=dev_nbor[nbor_j];
       j &= NEIGHMASK;
 
       numtyp4 jx; fetch4(jx,j,pos_tex); //x_[j];
@@ -767,32 +801,16 @@ __kernel void k_vashishta_three_end_vatom(const __global numtyp4 *restrict x_,
       param_gamma_ij=param4_ijparam.y;
       param_r0_ij=param4_ijparam.w;
 
-      int nbor_k,numk;
-      if (dev_nbor==dev_packed) {
-        if (gpu_nbor) nbor_k=j+nbor_pitch;
-        else nbor_k=dev_ilist[j]+nbor_pitch;
-        numk=dev_nbor[nbor_k];
-        nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
-        k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk & (t_per_atom-1));
-        nbor_k+=offset_k;
-      } else {
-        nbor_k=dev_ilist[j]+nbor_pitch;
-        numk=dev_nbor[nbor_k];
-        nbor_k+=nbor_pitch;
-        nbor_k=dev_nbor[nbor_k];
-        k_end=nbor_k+numk;
-        nbor_k+=offset_k;
-      }
-
-      // recalculate numk and k_end for the use of short neighbor list
-      if (dev_packed==dev_nbor) {
-        numk = dev_short_nbor[nbor_k];
-        nbor_k += n_stride;
-        k_end = nbor_k+fast_mul(numk,n_stride);
-      }
+      int nbor_k;
+      if (gpu_nbor) nbor_k=j+nbor_pitch;
+      else nbor_k=dev_ilist[j]+nbor_pitch;
+      const int numk=dev_nbor[nbor_k];
+      nbor_k+=nbor_pitch+fast_mul(j,t_per_atom-1);
+      k_end=nbor_k+fast_mul(numk/t_per_atom,n_stride)+(numk & (t_per_atom-1));
+      nbor_k+=offset_k;
 
       for ( ; nbor_k<k_end; nbor_k+=n_stride) {
-        int k=nbor_mem[nbor_k];
+        int k=dev_nbor[nbor_k];
         k &= NEIGHMASK;
 
         if (k == i) continue;
@@ -833,13 +851,13 @@ __kernel void k_vashishta_three_end_vatom(const __global numtyp4 *restrict x_,
     energy*=THIRD;
     for (int i=0; i<6; i++)
       virial[i]*=THIRD;
-    #ifdef THREE_CONCURRENT
-    store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset,
-                  eflag,vflag,ans,engv);
-    #else
-    store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset,
-                    eflag,vflag,ans,engv);
-    #endif
   } // if ii
+  #ifdef THREE_CONCURRENT
+  store_answers(f,energy,virial,ii,inum,tid,tpa_sq,offset,
+                eflag,vflag,ans,engv);
+  #else
+  store_answers_p(f,energy,virial,ii,inum,tid,tpa_sq,offset,
+                  eflag,vflag,ans,engv,NUM_BLOCKS_X);
+  #endif
 }
 
diff --git a/lib/gpu/lal_vashishta.h b/lib/gpu/lal_vashishta.h
index 2da7a11e1e..9a7bd8c630 100644
--- a/lib/gpu/lal_vashishta.h
+++ b/lib/gpu/lal_vashishta.h
@@ -40,11 +40,11 @@ class Vashishta : public BaseThree<numtyp, acctyp> {
   int init(const int ntypes, const int nlocal, const int nall, const int max_nbors,
            const double cell_size, const double gpu_split, FILE *screen,
            int* host_map, const int nelements, int*** host_elem2param, const int nparams,
-           const double* cutsq, const double* r0, 
+           const double* cutsq, const double* r0,
            const double* gamma, const double* eta,
            const double* lam1inv, const double* lam4inv,
            const double* zizj, const double* mbigd,
-           const double* dvrc, const double* big6w, 
+           const double* dvrc, const double* big6w,
            const double* heta, const double* bigh,
            const double* bigw, const double* c0,
            const double* costheta, const double* bigb,
@@ -82,13 +82,12 @@ class Vashishta : public BaseThree<numtyp, acctyp> {
   UCL_D_Vec<int> elem2param;
   UCL_D_Vec<int> map;
   int _nparams,_nelements;
-  numtyp _cutshortsq;
 
   UCL_Texture param1_tex, param2_tex, param3_tex, param4_tex, param5_tex;
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag, const int evatom);
+  int loop(const int eflag, const int vflag, const int evatom, bool &success);
 
 };
 
diff --git a/lib/gpu/lal_vashishta_ext.cpp b/lib/gpu/lal_vashishta_ext.cpp
index 56dfd8a0ff..ecbdefed19 100644
--- a/lib/gpu/lal_vashishta_ext.cpp
+++ b/lib/gpu/lal_vashishta_ext.cpp
@@ -32,7 +32,7 @@ int vashishta_gpu_init(const int ntypes, const int inum, const int nall, const i
                 const double* gamma, const double* eta,
                 const double* lam1inv, const double* lam4inv,
                 const double* zizj, const double* mbigd,
-                const double* dvrc, const double* big6w, 
+                const double* dvrc, const double* big6w,
                 const double* heta, const double* bigh,
                 const double* bigw, const double* c0,
                 const double* costheta, const double* bigb,
@@ -63,10 +63,10 @@ int vashishta_gpu_init(const int ntypes, const int inum, const int nall, const i
 
   int init_ok=0;
   if (world_me==0)
-    init_ok=VashishtaMF.init(ntypes, inum, nall, 500, cell_size, gpu_split, screen,
+    init_ok=VashishtaMF.init(ntypes, inum, nall, max_nbors, cell_size, gpu_split, screen,
                       host_map, nelements, host_elem2param, nparams,
-                      cutsq, r0, gamma, eta, lam1inv, 
-                      lam4inv, zizj, mbigd, dvrc, big6w, heta, bigh, bigw, 
+                      cutsq, r0, gamma, eta, lam1inv,
+                      lam4inv, zizj, mbigd, dvrc, big6w, heta, bigh, bigw,
                       c0, costheta, bigb, big2b, bigc);
 
   VashishtaMF.device->world_barrier();
@@ -83,10 +83,10 @@ int vashishta_gpu_init(const int ntypes, const int inum, const int nall, const i
       fflush(screen);
     }
     if (gpu_rank==i && world_me!=0)
-      init_ok=VashishtaMF.init(ntypes, inum, nall, 500, cell_size, gpu_split, screen,
+      init_ok=VashishtaMF.init(ntypes, inum, nall, max_nbors, cell_size, gpu_split, screen,
                         host_map, nelements, host_elem2param, nparams,
-                        cutsq, r0, gamma, eta, lam1inv, 
-                        lam4inv, zizj, mbigd, dvrc, big6w, heta, bigh, bigw, 
+                        cutsq, r0, gamma, eta, lam1inv,
+                        lam4inv, zizj, mbigd, dvrc, big6w, heta, bigh, bigw,
                         c0, costheta, bigb, big2b, bigc);
 
     VashishtaMF.device->gpu_barrier();
diff --git a/lib/gpu/lal_yukawa.cpp b/lib/gpu/lal_yukawa.cpp
index 453139e537..707f60f071 100644
--- a/lib/gpu/lal_yukawa.cpp
+++ b/lib/gpu/lal_yukawa.cpp
@@ -109,20 +109,9 @@ double YukawaT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void YukawaT::loop(const bool _eflag, const bool _vflag) {
+int YukawaT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -130,8 +119,8 @@ void YukawaT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &coeff, &_kappa, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &coeff, &_kappa, &sp_lj,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag,
                           &vflag, &ainum, &nbor_pitch,
@@ -144,6 +133,7 @@ void YukawaT::loop(const bool _eflag, const bool _vflag) {
                      &ainum, &nbor_pitch, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class Yukawa<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_yukawa.cu b/lib/gpu/lal_yukawa.cu
index 62bc013dc6..6ebd2dc06d 100644
--- a/lib/gpu/lal_yukawa.cu
+++ b/lib/gpu/lal_yukawa.cu
@@ -38,22 +38,25 @@ __kernel void k_yukawa(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
   sp_lj[3]=sp_lj_in[3];
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -89,11 +92,11 @@ __kernel void k_yukawa(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=coeff[mtype].x*screening*rinv;
           energy+=factor_lj*(e-coeff[mtype].y);
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -104,9 +107,9 @@ __kernel void k_yukawa(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
 __kernel void k_yukawa_fast(const __global numtyp4 *restrict x_,
@@ -124,25 +127,28 @@ __kernel void k_yukawa_fast(const __global numtyp4 *restrict x_,
 
   __local numtyp4 coeff[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   if (tid<4)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     coeff[tid]=coeff_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -178,11 +184,11 @@ __kernel void k_yukawa_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=coeff[mtype].x*screening*rinv;
           energy+=factor_lj*(e-coeff[mtype].y);
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -193,8 +199,8 @@ __kernel void k_yukawa_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
diff --git a/lib/gpu/lal_yukawa.h b/lib/gpu/lal_yukawa.h
index 7d638d760e..51871a9728 100644
--- a/lib/gpu/lal_yukawa.h
+++ b/lib/gpu/lal_yukawa.h
@@ -72,7 +72,7 @@ class Yukawa : public BaseAtomic<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_yukawa_colloid.cpp b/lib/gpu/lal_yukawa_colloid.cpp
index 46d4d64328..a447bb3889 100644
--- a/lib/gpu/lal_yukawa_colloid.cpp
+++ b/lib/gpu/lal_yukawa_colloid.cpp
@@ -133,10 +133,25 @@ double YukawaColloidT::host_memory_usage() const {
 template <class numtyp, class acctyp>
 void YukawaColloidT::compute(const int f_ago, const int inum_full,
                const int nall, double **host_x, int *host_type, int *ilist,
-               int *numj, int **firstneigh, const bool eflag, const bool vflag,
-               const bool eatom, const bool vatom, int &host_start,
-               const double cpu_time, bool &success, double *rad) {
+               int *numj, int **firstneigh, const bool eflag_in,
+               const bool vflag_in, const bool eatom, const bool vatom,
+               int &host_start, const double cpu_time, bool &success,
+               double *rad) {
   this->acc_timers();
+  int eflag, vflag;
+  if (eatom) eflag=2;
+  else if (eflag_in) eflag=1;
+  else eflag=0;
+  if (vatom) vflag=2;
+  else if (vflag_in) vflag=1;
+  else vflag=0;
+
+  #ifdef LAL_NO_BLOCK_REDUCE
+  if (eflag) eflag=2;
+  if (vflag) vflag=2;
+  #endif
+
+  this->set_kernel(eflag,vflag);
 
   // ------------------- Resize rad array --------------------------
 
@@ -177,8 +192,8 @@ void YukawaColloidT::compute(const int f_ago, const int inum_full,
   this->atom->add_x_data(host_x,host_type);
   this->add_rad_data();
 
-  this->loop(eflag,vflag);
-  this->ans->copy_answers(eflag,vflag,eatom,vatom,ilist);
+  const int red_blocks=this->loop(eflag,vflag);
+  this->ans->copy_answers(eflag_in,vflag_in,eatom,vatom,ilist,red_blocks);
   this->device->add_ans_object(this->ans);
   this->hd_balancer.stop_timer();
 }
@@ -187,14 +202,28 @@ void YukawaColloidT::compute(const int f_ago, const int inum_full,
 // Reneighbor on GPU and then compute per-atom densities
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-int** YukawaColloidT::compute(const int ago, const int inum_full, const int nall,
-                double **host_x, int *host_type, double *sublo,
+int** YukawaColloidT::compute(const int ago, const int inum_full,
+                const int nall, double **host_x, int *host_type, double *sublo,
                 double *subhi, tagint *tag, int **nspecial,
-                tagint **special, const bool eflag, const bool vflag,
+                tagint **special, const bool eflag_in, const bool vflag_in,
                 const bool eatom, const bool vatom, int &host_start,
                 int **ilist, int **jnum, const double cpu_time, bool &success,
                 double *rad) {
   this->acc_timers();
+  int eflag, vflag;
+  if (eatom) eflag=2;
+  else if (eflag_in) eflag=1;
+  else eflag=0;
+  if (vatom) vflag=2;
+  else if (vflag_in) vflag=1;
+  else vflag=0;
+
+  #ifdef LAL_NO_BLOCK_REDUCE
+  if (eflag) eflag=2;
+  if (vflag) vflag=2;
+  #endif
+
+  this->set_kernel(eflag,vflag);
 
   // ------------------- Resize rad array ----------------------------
 
@@ -240,8 +269,8 @@ int** YukawaColloidT::compute(const int ago, const int inum_full, const int nall
   *ilist=this->nbor->host_ilist.begin();
   *jnum=this->nbor->host_acc.begin();
 
-  this->loop(eflag,vflag);
-  this->ans->copy_answers(eflag,vflag,eatom,vatom);
+  const int red_blocks=this->loop(eflag,vflag);
+  this->ans->copy_answers(eflag_in,vflag_in,eatom,vatom,red_blocks);
   this->device->add_ans_object(this->ans);
   this->hd_balancer.stop_timer();
 
@@ -252,20 +281,9 @@ int** YukawaColloidT::compute(const int ago, const int inum_full, const int nall
 // Calculate per-atom energies and forces
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void YukawaColloidT::loop(const bool _eflag, const bool _vflag) {
+int YukawaColloidT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -273,8 +291,8 @@ void YukawaColloidT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &c_rad, &coeff, &sp_lj,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &c_rad, &coeff, &sp_lj,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag, &vflag,
                           &ainum, &nbor_pitch, &this->_threads_per_atom, &_kappa);
@@ -286,6 +304,7 @@ void YukawaColloidT::loop(const bool _eflag, const bool _vflag) {
                      &ainum, &nbor_pitch, &this->_threads_per_atom, &_kappa);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class YukawaColloid<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_yukawa_colloid.cu b/lib/gpu/lal_yukawa_colloid.cu
index 30b458fec7..847ffa6d80 100644
--- a/lib/gpu/lal_yukawa_colloid.cu
+++ b/lib/gpu/lal_yukawa_colloid.cu
@@ -24,6 +24,10 @@ _texture_2d( pos_tex,int4);
 _texture( rad_tex,int2);
 #endif
 
+#if (__CUDACC_VER_MAJOR__ >= 11)
+#define rad_tex rad_
+#endif
+
 #else
 #define pos_tex x_
 #define rad_tex rad_
@@ -45,22 +49,25 @@ __kernel void k_yukawa_colloid(const __global numtyp4 *restrict x_,
   atom_info(t_per_atom,ii,tid,offset);
 
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   sp_lj[0]=sp_lj_in[0];
   sp_lj[1]=sp_lj_in[1];
   sp_lj[2]=sp_lj_in[2];
   sp_lj[3]=sp_lj_in[3];
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -98,11 +105,11 @@ __kernel void k_yukawa_colloid(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=coeff[mtype].x/kappa * screening;
           energy+=factor_lj*(e-coeff[mtype].y);
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -113,9 +120,9 @@ __kernel void k_yukawa_colloid(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
 __kernel void k_yukawa_colloid_fast(const __global numtyp4 *restrict x_,
@@ -134,25 +141,28 @@ __kernel void k_yukawa_colloid_fast(const __global numtyp4 *restrict x_,
 
   __local numtyp4 coeff[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp sp_lj[4];
+  int n_stride;
+  local_allocate_store_pair();
+
   if (tid<4)
     sp_lj[tid]=sp_lj_in[tid];
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     coeff[tid]=coeff_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -190,11 +200,11 @@ __kernel void k_yukawa_colloid_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=coeff[mtype].x/kappa * screening;
           energy+=factor_lj*(e-coeff[mtype].y);
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -205,8 +215,7 @@ __kernel void k_yukawa_colloid_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
-
diff --git a/lib/gpu/lal_yukawa_colloid.h b/lib/gpu/lal_yukawa_colloid.h
index 607bc42321..a08248dd3a 100644
--- a/lib/gpu/lal_yukawa_colloid.h
+++ b/lib/gpu/lal_yukawa_colloid.h
@@ -114,7 +114,7 @@ class YukawaColloid : public BaseAtomic<numtyp, acctyp> {
  private:
   bool _shared_view;
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_yukawa_colloid_ext.cpp b/lib/gpu/lal_yukawa_colloid_ext.cpp
index 988d33bdd6..db86f91689 100644
--- a/lib/gpu/lal_yukawa_colloid_ext.cpp
+++ b/lib/gpu/lal_yukawa_colloid_ext.cpp
@@ -55,7 +55,7 @@ int ykcolloid_gpu_init(const int ntypes, double **cutsq, double **host_a,
   int init_ok=0;
   if (world_me==0)
     init_ok=YKCOLLMF.init(ntypes, cutsq, host_a, host_offset, special_lj,
-                          inum, nall, 300, maxspecial, cell_size, gpu_split,
+                          inum, nall, max_nbors, maxspecial, cell_size, gpu_split,
                           screen, kappa);
 
   YKCOLLMF.device->world_barrier();
@@ -73,7 +73,7 @@ int ykcolloid_gpu_init(const int ntypes, double **cutsq, double **host_a,
     }
     if (gpu_rank==i && world_me!=0)
       init_ok=YKCOLLMF.init(ntypes, cutsq, host_a, host_offset, special_lj,
-                            inum, nall, 300, maxspecial, cell_size, gpu_split,
+                            inum, nall, max_nbors, maxspecial, cell_size, gpu_split,
                             screen, kappa);
 
     YKCOLLMF.device->gpu_barrier();
diff --git a/lib/gpu/lal_yukawa_ext.cpp b/lib/gpu/lal_yukawa_ext.cpp
index 995694bdfd..cf2bf89e3d 100644
--- a/lib/gpu/lal_yukawa_ext.cpp
+++ b/lib/gpu/lal_yukawa_ext.cpp
@@ -55,7 +55,7 @@ int yukawa_gpu_init(const int ntypes, double **cutsq, double kappa,
   int init_ok=0;
   if (world_me==0)
     init_ok=YKMF.init(ntypes, cutsq, kappa, host_a, offset, special_lj,
-                      inum, nall, 300, maxspecial, cell_size,
+                      inum, nall, max_nbors, maxspecial, cell_size,
                       gpu_split, screen);
 
   YKMF.device->world_barrier();
@@ -73,7 +73,7 @@ int yukawa_gpu_init(const int ntypes, double **cutsq, double kappa,
     }
     if (gpu_rank==i && world_me!=0)
       init_ok=YKMF.init(ntypes, cutsq, kappa, host_a, offset, special_lj,
-                      inum, nall, 300, maxspecial, cell_size,
+                      inum, nall, max_nbors, maxspecial, cell_size,
                       gpu_split, screen);
 
     YKMF.device->gpu_barrier();
diff --git a/lib/gpu/lal_zbl.cpp b/lib/gpu/lal_zbl.cpp
index 2bf3369174..885f6f10bb 100644
--- a/lib/gpu/lal_zbl.cpp
+++ b/lib/gpu/lal_zbl.cpp
@@ -118,20 +118,9 @@ double ZBLT::host_memory_usage() const {
 // Calculate energies, forces, and torques
 // ---------------------------------------------------------------------------
 template <class numtyp, class acctyp>
-void ZBLT::loop(const bool _eflag, const bool _vflag) {
+int ZBLT::loop(const int eflag, const int vflag) {
   // Compute the block size and grid size to keep all cores busy
   const int BX=this->block_size();
-  int eflag, vflag;
-  if (_eflag)
-    eflag=1;
-  else
-    eflag=0;
-
-  if (_vflag)
-    vflag=1;
-  else
-    vflag=0;
-
   int GX=static_cast<int>(ceil(static_cast<double>(this->ans->inum())/
                                (BX/this->_threads_per_atom)));
 
@@ -139,8 +128,8 @@ void ZBLT::loop(const bool _eflag, const bool _vflag) {
   int nbor_pitch=this->nbor->nbor_pitch();
   this->time_pair.start();
   if (shared_types) {
-    this->k_pair_fast.set_size(GX,BX);
-    this->k_pair_fast.run(&this->atom->x, &coeff1, &coeff2, &coeff3,
+    this->k_pair_sel->set_size(GX,BX);
+    this->k_pair_sel->run(&this->atom->x, &coeff1, &coeff2, &coeff3,
                           &_cut_globalsq, &_cut_innersq, &_cut_inner,
                           &this->nbor->dev_nbor, &this->_nbor_data->begin(),
                           &this->ans->force, &this->ans->engv, &eflag, &vflag,
@@ -154,6 +143,7 @@ void ZBLT::loop(const bool _eflag, const bool _vflag) {
                      &ainum, &nbor_pitch, &this->_threads_per_atom);
   }
   this->time_pair.stop();
+  return GX;
 }
 
 template class ZBL<PRECISION,ACC_PRECISION>;
diff --git a/lib/gpu/lal_zbl.cu b/lib/gpu/lal_zbl.cu
index 2539c0ddd7..09e1b4f6bb 100644
--- a/lib/gpu/lal_zbl.cu
+++ b/lib/gpu/lal_zbl.cu
@@ -95,17 +95,20 @@ __kernel void k_zbl(const __global numtyp4 *restrict x_,
   int tid, ii, offset;
   atom_info(t_per_atom,ii,tid,offset);
 
-  acctyp energy=(acctyp)0;
+  int n_stride;
+  local_allocate_store_pair();
+
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -142,7 +145,7 @@ __kernel void k_zbl(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=e_zbl(r, coeff2[mtype].x, coeff2[mtype].y,
                          coeff2[mtype].z, coeff2[mtype].w, coeff1[mtype].z);
           e += coeff3[mtype].z;
@@ -151,7 +154,7 @@ __kernel void k_zbl(const __global numtyp4 *restrict x_,
           }
           energy+=e;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -162,9 +165,9 @@ __kernel void k_zbl(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
 __kernel void k_zbl_fast(const __global numtyp4 *restrict x_,
@@ -186,25 +189,28 @@ __kernel void k_zbl_fast(const __global numtyp4 *restrict x_,
   __local numtyp4 coeff1[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp4 coeff2[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
   __local numtyp4 coeff3[MAX_SHARED_TYPES*MAX_SHARED_TYPES];
+  int n_stride;
+  local_allocate_store_pair();
+
   if (tid<MAX_SHARED_TYPES*MAX_SHARED_TYPES) {
     coeff1[tid]=coeff1_in[tid];
     coeff2[tid]=coeff2_in[tid];
     coeff3[tid]=coeff3_in[tid];
   }
 
-  acctyp energy=(acctyp)0;
   acctyp4 f;
   f.x=(acctyp)0; f.y=(acctyp)0; f.z=(acctyp)0;
-  acctyp virial[6];
-  for (int i=0; i<6; i++)
-    virial[i]=(acctyp)0;
+  acctyp energy, virial[6];
+  if (EVFLAG) {
+    energy=(acctyp)0;
+    for (int i=0; i<6; i++) virial[i]=(acctyp)0;
+  }
 
   __syncthreads();
 
   if (ii<inum) {
     int nbor, nbor_end;
     int i, numj;
-    __local int n_stride;
     nbor_info(dev_nbor,dev_packed,nbor_pitch,t_per_atom,ii,offset,i,numj,
               n_stride,nbor_end,nbor);
 
@@ -242,7 +248,7 @@ __kernel void k_zbl_fast(const __global numtyp4 *restrict x_,
         f.y+=dely*force;
         f.z+=delz*force;
 
-        if (eflag>0) {
+        if (EVFLAG && eflag) {
           numtyp e=e_zbl(r, coeff2[mtype].x, coeff2[mtype].y,
                          coeff2[mtype].z, coeff2[mtype].w, coeff1[mtype].z);
           e += coeff3[mtype].z;
@@ -251,7 +257,7 @@ __kernel void k_zbl_fast(const __global numtyp4 *restrict x_,
           }
           energy+=e;
         }
-        if (vflag>0) {
+        if (EVFLAG && vflag) {
           virial[0] += delx*delx*force;
           virial[1] += dely*dely*force;
           virial[2] += delz*delz*force;
@@ -262,8 +268,8 @@ __kernel void k_zbl_fast(const __global numtyp4 *restrict x_,
       }
 
     } // for nbor
-    store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
-                  ans,engv);
   } // if ii
+  store_answers(f,energy,virial,ii,inum,tid,t_per_atom,offset,eflag,vflag,
+                ans,engv);
 }
 
diff --git a/lib/gpu/lal_zbl.h b/lib/gpu/lal_zbl.h
index e205d326c6..af4f1b2eac 100644
--- a/lib/gpu/lal_zbl.h
+++ b/lib/gpu/lal_zbl.h
@@ -76,7 +76,7 @@ class ZBL : public BaseAtomic<numtyp, acctyp> {
 
  private:
   bool _allocated;
-  void loop(const bool _eflag, const bool _vflag);
+  int loop(const int eflag, const int vflag);
 };
 
 }
diff --git a/lib/gpu/lal_zbl_ext.cpp b/lib/gpu/lal_zbl_ext.cpp
index f15e814a50..ee7794af2d 100644
--- a/lib/gpu/lal_zbl_ext.cpp
+++ b/lib/gpu/lal_zbl_ext.cpp
@@ -58,7 +58,7 @@ int zbl_gpu_init(const int ntypes, double **cutsq, double **host_sw1,
     init_ok=ZBLMF.init(ntypes, cutsq, host_sw1, host_sw2, host_sw3, host_sw4,
                        host_sw5, host_d1a, host_d2a, host_d3a, host_d4a, host_zze,
                        cut_globalsq, cut_innersq, cut_inner,
-                       inum, nall, 300, maxspecial, cell_size, gpu_split, screen);
+                       inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen);
 
   ZBLMF.device->world_barrier();
   if (message)
@@ -77,7 +77,7 @@ int zbl_gpu_init(const int ntypes, double **cutsq, double **host_sw1,
       init_ok=ZBLMF.init(ntypes, cutsq, host_sw1, host_sw2, host_sw3, host_sw4,
                          host_sw5, host_d1a, host_d2a, host_d3a, host_d4a, host_zze,
                          cut_globalsq, cut_innersq, cut_inner,
-                         inum, nall, 300, maxspecial, cell_size, gpu_split, screen);
+                         inum, nall, max_nbors, maxspecial, cell_size, gpu_split, screen);
 
     ZBLMF.device->gpu_barrier();
     if (message)
diff --git a/lib/plugin/Makefile.lammps b/lib/plugin/Makefile.lammps
new file mode 100644
index 0000000000..87f4f8a771
--- /dev/null
+++ b/lib/plugin/Makefile.lammps
@@ -0,0 +1,16 @@
+# This file contains the hooks to build and link LAMMPS so it can load plugins
+#
+# The plugin_SYSINC and plugin_SYSPATH variables do not typically need
+# to be set.  If the dl library is not in a place the linker can find
+# it, specify its directory via the plugin_SYSPATH variable, e.g.
+# -Ldir.
+
+# -----------------------------------------------------------
+
+# Settings that the LAMMPS build will import when this package is installed
+
+ifeq ($(mode),shared)
+plugin_SYSINC = -DLMP_PLUGIN
+endif
+plugin_SYSLIB = -ldl
+plugin_SYSPATH =
diff --git a/lib/plugin/README b/lib/plugin/README
new file mode 100644
index 0000000000..15abea011d
--- /dev/null
+++ b/lib/plugin/README
@@ -0,0 +1,16 @@
+This directory has a Makefile.lammps file with settings that allows
+LAMMPS to dynamically link LAMMPS plugins. More details about this
+are in the manual.
+
+In order to be able to dynamically load and execute the plugins from
+inside LAMMPS, you need to link with a system library containing functions
+like dlopen(), dlsym() and so on for dynamic linking of executable code
+into an executable.  This library is defined by setting the plugin_SYSLIB
+variable in the Makefile.lammps file in this dir.  For this mechanism
+to work, LAMMPS must be built as a shared library (i.e. with mode=shared).
+
+For Linux and most current unix-like operating systems, this can be
+kept at the default setting of "-ldl" (on some platforms this library
+is called "-ldld").  The Windows platform is currently not supported.
+
+See the header of Makefile.lammps for more info.
diff --git a/potentials/Cu.nn.mliap.model b/potentials/Cu.nn.mliap.model
new file mode 100644
index 0000000000..7c94959764
--- /dev/null
+++ b/potentials/Cu.nn.mliap.model
@@ -0,0 +1,41 @@
+# DATE: 2021-03-03 UNITS: metal CONTRIBUTOR: Pedro Antonio Santos Florez pedroantoniosantosf@gmail.com  CITATION: none
+# Neural networks weights generated in PyXtal_FF 
+
+# total_species nparams 
+1 71 
+
+# NET ndescriptors nlayers activation_func for layer 1, number of nodes for layer 1, ..., ..., ...., 
+NET 30 3 tanh 2 tanh 2 linear 1 
+
+# Scale0 
+    98.5564567301067      0.1817576370006     -5.0513436999162      0.0453581866073     -4.4382278670569 
+    -2.6985391112026     -4.9445068940273      7.8840372041149    -12.8729456412560     -2.9748781222888 
+    -1.7702149043285     -4.6911979511282     -1.8167140506334     67.7067032503211    -12.5675074252146 
+   -10.3889411514447     -2.6194029974308      1.8750503488944     -5.0934919399232      4.2037760919263 
+    20.6488797181668     -8.2381178902428     -3.1311436510232     -1.1570117080256      2.1652328079269 
+     0.0854872341687     73.5970916724043     -5.3230176040510     -5.3409170596296     -6.4491186818574 
+
+# Scale1 
+   783.0204659783215     33.6453931227955      7.9068346594951     32.2509031640463      5.6624925894670 
+     5.6511565657016      8.2175114613285    108.9434600935519     16.3162547782998      6.4485086884047 
+     9.5767453287024     24.1576638495153     25.1723098340896    202.6741688060115     26.3843102888906 
+    19.7937707236334     13.9016635198379     14.1399097533048     72.7078614093291     39.8358080634714 
+   370.1745750951991     21.6864533954642     14.6554778261065     18.6456437491491     43.2946309680355 
+    68.9168418942695    481.9819429675007     14.5585849595560     61.9026061535013    112.5968384702330 
+
+# Coefficients
+  -0.2503221860648    0.4607794046378    0.4080552184108    0.0043328332206    0.2778722163950 
+  -0.0050555739235    0.0406748042003   -0.1188215011883    0.4669700426246    0.4050949681583 
+   0.3004118858813   -0.3937378155782    0.5165632847373    0.1381866719908   -0.3996533578004 
+   0.1330571447244    0.1124773980921    0.1548275555377   -0.6221152970188   -0.7813275942231 
+  -0.4320969824072    0.2045533448767   -0.1687644566507   -0.0424066840175   -0.1981208883936 
+  -0.3406471991751    0.1272788573915   -0.1236220514264    0.6482374783971   -0.0590428211363 
+   0.1326060235944    0.1890472518561   -0.5428894028577    0.0229420637813    0.0750842032804 
+  -0.2443049940974    0.5265826743321   -0.1802773940492    0.0309737044359   -0.4987806786020 
+  -0.6233577810656   -0.9910225261357    0.3430680860751    0.2918559145139    0.0666915892882 
+  -0.2558026088950    0.0417769401952   -0.2582828540822   -0.3685977011673    0.4793473883461 
+   1.0290706767456    0.0400544448686   -0.1474888333296    0.2403156153173    0.1050109023846 
+   0.1413378531949    0.0907250056918   -0.1185878739508    0.1471942864979   -0.2829701766758 
+   0.1137318187684    0.0476123438306    0.8040349098084   -0.5432518550512    0.2312003570779 
+   0.6886872913686   -0.1247049894693    0.6848986783339   -2.6353147047309   -0.7173579584864 
+  -1.0543148168289 
diff --git a/potentials/Cu.snap.mliap.descriptor b/potentials/Cu.snap.mliap.descriptor
new file mode 100644
index 0000000000..eb9b6bbe9c
--- /dev/null
+++ b/potentials/Cu.snap.mliap.descriptor
@@ -0,0 +1,21 @@
+# DATE: 2021-03-03 UNITS: metal CONTRIBUTOR: Pedro Antonio Santos Florez pedroantoniosantosf@gmail.com  CITATION: none
+
+# LAMMPS SNAP parameters for Cu
+
+# required
+rcutfac 5.0
+twojmax 6
+
+# elements
+
+nelems 1
+elems Cu
+radelems 0.5
+welems 1.0
+
+# optional
+
+rfac0 0.99363
+rmin0 0
+bzeroflag 0
+switchflag 1
diff --git a/potentials/README b/potentials/README
index 63b32b6f4a..fbc49f8613 100644
--- a/potentials/README
+++ b/potentials/README
@@ -100,6 +100,9 @@ meam.spline   modified EAM (MEAM) spline potential
 meam.sw.spline modified EAM (MEAM) Stillinger-Weber spline potential
 mesocnt       mesoscopic carbon nanotube (CNT) potential
 mgpt          model generalized pseudopotential theory (MGPT) potential
+mliap         MLIAP potential
+mliap.descriptor MLIAP potential descriptor
+mliap.model   MLIAP potential model
 nb3b.harmonic nonbonded 3-body harmonic potential
 poly          polymorphic 3-body potential
 reax	      ReaxFF potential (see README.reax for more info)
diff --git a/potentials/Ta06A.nn.mliap b/potentials/Ta06A.nn.mliap
new file mode 100644
index 0000000000..a5b2f0bfce
--- /dev/null
+++ b/potentials/Ta06A.nn.mliap
@@ -0,0 +1,18 @@
+# DATE: 2014-09-05 UNITS: metal CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014) 
+
+# Definition of SNAP potential Ta_Cand06A
+# Assumes 1 LAMMPS atom type
+ 
+variable zblcutinner equal 4
+variable zblcutouter equal 4.8
+variable zblz equal 73
+
+# Specify hybrid with SNAP, ZBL
+
+pair_style hybrid/overlay &
+zbl ${zblcutinner} ${zblcutouter} &
+mliap model nn Ta06A.nn.mliap.model &
+descriptor sna Ta06A.mliap.descriptor
+pair_coeff 1 1 zbl ${zblz} ${zblz}
+pair_coeff * * mliap Ta
+
diff --git a/potentials/Ta06A.nn.mliap.model b/potentials/Ta06A.nn.mliap.model
new file mode 100644
index 0000000000..551a98f572
--- /dev/null
+++ b/potentials/Ta06A.nn.mliap.model
@@ -0,0 +1,15 @@
+# DATE: 2021-03-03 UNITS: metal CONTRIBUTOR: Aidan Thompson athomps@sandia.gov CITATION: Thompson, Swiler, Trott, Foiles and Tucker, arxiv.org, 1409.3880 (2014) 
+
+# LAMMPS SNAP_nn coefficients for Ta_Cand06A
+
+# nelements nparams
+1 31
+# NET #ndescriptors #nlayers #activation_func for layer 1 #number of nodes for layer 1, ..., ..., ....,
+NET 30 1 linear 1
+#scale0
+0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0
+#scale1
+1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
+#coeff
+-2.92477 
+-0.01137 -0.00775 -0.04907 -0.15047 0.09157 0.05590 0.05785 -0.11615 -0.17122 -0.10583 0.03941 -0.11284 0.03939 -0.07331 -0.06582 -0.09341 -0.10587 -0.15497 0.04820 0.00205 0.00060 -0.04898 -0.05084 -0.03371 -0.01441 -0.01501 -0.00599 -0.06373 0.03965 0.01072
diff --git a/examples/mliap/Ta06A.mliap.pytorch b/potentials/Ta06A.pytorch.mliap
similarity index 100%
rename from examples/mliap/Ta06A.mliap.pytorch
rename to potentials/Ta06A.pytorch.mliap
diff --git a/python/examples/pylammps/README b/python/examples/pylammps/README
deleted file mode 100644
index ac69622287..0000000000
--- a/python/examples/pylammps/README
+++ /dev/null
@@ -1,28 +0,0 @@
-# Compile LAMMPS as shared library
-
-git clone https://github.com/lammps/lammps.git
-cd lammps/src
-python Make.py -m mpi -png -s ffmpeg exceptions -a file
-
-make -j 4 mode=shlib auto
-cd ../..
-
-# Install Python package
-
-virtualenv testing
-source testing/bin/activate
-
-(testing) cd lammps/python
-(testing) python install.py
-(testing) pip install jupyter matplotlib mpi4py
-
-(testing) cd ../../examples
-
-# Launch jupter and work inside browser
-
-(testing) jupyter notebook
-
-# Use Ctrl+c to stop jupyter
-
-# finally exit the virtualenv
-(testing) deactivate
diff --git a/python/examples/pylammps/README.md b/python/examples/pylammps/README.md
new file mode 100644
index 0000000000..a0f60b52f1
--- /dev/null
+++ b/python/examples/pylammps/README.md
@@ -0,0 +1,89 @@
+# PyLammps and Jupyter Notebooks
+
+This folder contains examples showcasing the usage of the PyLammps Python
+interface and Jupyter notebooks. To use this you will need LAMMPS compiled as
+a shared library and the LAMMPS Python package installed.
+
+An extensive guide on how to achieve this is documented in the [LAMMPS manual](https://lammps.sandia.gov/doc/Python_install.html). There is also a [PyLammps tutorial](https://lammps.sandia.gov/doc/Howto_pylammps.html).
+
+The following will show one way of creating a Python virtual environment
+which has both LAMMPS and its Python package installed:
+
+1. Clone the LAMMPS source code
+
+   ```shell
+   $ git clone -b stable https://github.com/lammps/lammps.git
+   $ cd lammps
+   ```
+
+2. Create a build folder
+
+   ```shell
+   $ mkdir build
+   $ cd build
+   ```
+
+3. Create a virtual environment for Python
+
+   ```shell
+   $ python3 -m venv myenv
+   ```
+
+4. Extend `LD_LIBRARY_PATH` (Unix/Linux) or `DYLD_LIBRARY_PATH` (MacOS)
+
+   On Unix/Linux:
+   ```shell
+   $ echo 'export LD_LIBRARY_PATH=$VIRTUAL_ENV/lib:$LD_LIBRARY_PATH' >> myenv/bin/activate
+   ```
+
+   On MacOS:
+   ```shell
+   echo 'export DYLD_LIBRARY_PATH=$VIRTUAL_ENV/lib:$DYLD_LIBRARY_PATH' >> myenv/bin/activate
+   ```
+
+5. Activate the virtual environment
+
+   ```shell
+   $ source myenv/bin/activate
+   (myenv)$
+   ```
+
+6. Configure LAMMPS compilation (CMake)
+
+   ```shell
+   (myenv)$ cmake -C ../cmake/presets/minimal.cmake \
+                  -D BUILD_SHARED_LIBS=on \
+                  -D LAMMPS_EXCEPTIONS=on -D PKG_PYTHON=on \
+                  -D CMAKE_INSTALL_PREFIX=$VIRTUAL_ENV \
+                  ../cmake
+   ```
+
+7. Compile LAMMPS
+
+   ```shell
+   (myenv)$ cmake --build .
+   ```
+
+8. Install LAMMPS and Python package into virtual environment
+
+   ```shell
+   (myenv)$ cmake --install .
+   ```
+
+9. Install other Python packages into virtual environment
+
+   ```shell
+   (myenv)$ pip install jupyter matplotlib mpi4py
+   ```
+
+10. Navigate to pylammps examples folder
+
+    ```shell
+    (myenv)$ cd ../python/examples/pylammmps
+    ```
+
+11. Launch Jupyter and work inside browser
+
+    ```shell
+    (myenv)$ jupyter notebook
+    ```
diff --git a/python/examples/pylammps/dihedrals/dihedral.ipynb b/python/examples/pylammps/dihedrals/dihedral.ipynb
index 6b919816d7..240e3e8bd6 100644
--- a/python/examples/pylammps/dihedrals/dihedral.ipynb
+++ b/python/examples/pylammps/dihedrals/dihedral.ipynb
@@ -19,9 +19,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "import matplotlib.pyplot as plt"
@@ -30,9 +28,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "from lammps import IPyLammps"
@@ -194,9 +190,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "K = 80.0\n",
@@ -232,9 +226,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
+   "metadata": {},
    "outputs": [],
    "source": []
   }
@@ -255,7 +247,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.6.2"
+   "version": "3.9.2"
   }
  },
  "nbformat": 4,
diff --git a/python/examples/pylammps/elastic/Au.data b/python/examples/pylammps/elastic/Au.data
new file mode 100644
index 0000000000..0e953f8f79
--- /dev/null
+++ b/python/examples/pylammps/elastic/Au.data
@@ -0,0 +1,515 @@
+#Generated by cif2cell 1.2.10 from COD reference: 9008463.  :  Wyckoff, R. W. G., Crystal Structures 1, 7-83 (1963).
+
+500 atoms
+1 atom types
+
+0.0 20.391250 xlo xhi
+0.0 20.391250 ylo yhi
+0.0 20.391250 zlo zhi
+
+Masses
+
+1 100
+
+Atoms
+
+1 1   0.000000000000000   0.000000000000000   0.000000000000000 
+2 1   0.000000000000000   2.039125000000000   2.039125000000000 
+3 1   2.039125000000000   0.000000000000000   2.039125000000000 
+4 1   2.039125000000000   2.039125000000000   0.000000000000000 
+5 1   8.156499999999999  16.312999999999995   0.000000000000000 
+6 1  12.234750000000002   4.078249999999999   0.000000000000000 
+7 1  12.234750000000002  12.234750000000002  12.234750000000002 
+8 1   0.000000000000000   0.000000000000000  12.234750000000002 
+9 1   8.156499999999999  12.234750000000002   8.156499999999998 
+10 1   8.156499999999999   4.078249999999999   0.000000000000000 
+11 1  16.312999999999999   0.000000000000000  12.234750000000002 
+12 1   4.078250000000000  12.234750000000002   8.156499999999998 
+13 1   8.156499999999999   0.000000000000000   8.156499999999998 
+14 1  16.312999999999999  16.312999999999995   8.156499999999998 
+15 1   4.078250000000000   4.078249999999999   0.000000000000000 
+16 1  16.312999999999999   8.156499999999998   0.000000000000000 
+17 1  12.234750000000002   4.078249999999999   4.078249999999999 
+18 1  16.312999999999999   0.000000000000000  16.312999999999995 
+19 1   0.000000000000000  12.234750000000002   8.156499999999998 
+20 1  16.312999999999999   8.156499999999998  12.234750000000002 
+21 1   0.000000000000000   4.078249999999999   0.000000000000000 
+22 1  16.312999999999999   0.000000000000000   4.078249999999999 
+23 1  12.234750000000002  16.312999999999995   8.156499999999998 
+24 1  12.234750000000002   4.078249999999999   8.156499999999998 
+25 1   0.000000000000000   4.078249999999999  12.234750000000002 
+26 1   8.156499999999999  16.312999999999995   8.156499999999998 
+27 1  12.234750000000002   8.156499999999998  16.312999999999995 
+28 1   8.156499999999999   8.156499999999998   0.000000000000000 
+29 1  12.234750000000002  16.312999999999995  12.234750000000002 
+30 1  12.234750000000002   0.000000000000000   4.078249999999999 
+31 1   4.078250000000000  16.312999999999995   8.156499999999998 
+32 1  12.234750000000002   4.078249999999999  12.234750000000002 
+33 1   4.078250000000000   8.156499999999998   0.000000000000000 
+34 1  16.312999999999999  12.234750000000002   0.000000000000000 
+35 1   8.156499999999999   0.000000000000000  16.312999999999995 
+36 1   8.156499999999999   8.156499999999998   4.078249999999999 
+37 1  16.312999999999999  12.234750000000002  12.234750000000002 
+38 1   4.078250000000000   0.000000000000000   4.078249999999999 
+39 1  12.234750000000002   4.078249999999999  16.312999999999995 
+40 1  16.312999999999999   4.078249999999999   4.078249999999999 
+41 1   0.000000000000000   8.156499999999998  12.234750000000002 
+42 1  16.312999999999999   4.078249999999999  16.312999999999995 
+43 1   0.000000000000000   0.000000000000000   4.078249999999999 
+44 1   8.156499999999999   8.156499999999998   8.156499999999998 
+45 1   8.156499999999999  12.234750000000002   0.000000000000000 
+46 1   0.000000000000000   0.000000000000000  16.312999999999995 
+47 1   8.156499999999999  12.234750000000002  12.234750000000002 
+48 1   8.156499999999999   4.078249999999999   4.078249999999999 
+49 1   4.078250000000000  12.234750000000002   0.000000000000000 
+50 1  12.234750000000002   8.156499999999998   4.078249999999999 
+51 1  16.312999999999999  16.312999999999995   0.000000000000000 
+52 1   8.156499999999999   8.156499999999998  12.234750000000002 
+53 1   8.156499999999999   4.078249999999999  16.312999999999995 
+54 1  16.312999999999999  16.312999999999995  12.234750000000002 
+55 1  12.234750000000002  16.312999999999995   4.078249999999999 
+56 1   4.078250000000000   4.078249999999999   4.078249999999999 
+57 1  16.312999999999999   8.156499999999998   4.078249999999999 
+58 1   8.156499999999999   4.078249999999999   8.156499999999998 
+59 1   8.156499999999999   8.156499999999998  16.312999999999995 
+60 1   4.078250000000000   4.078249999999999  16.312999999999995 
+61 1   0.000000000000000  16.312999999999995   4.078249999999999 
+62 1  16.312999999999999   8.156499999999998  16.312999999999995 
+63 1   0.000000000000000   4.078249999999999   4.078249999999999 
+64 1  16.312999999999999   0.000000000000000   8.156499999999998 
+65 1   8.156499999999999   0.000000000000000   4.078249999999999 
+66 1   8.156499999999999   4.078249999999999  12.234750000000002 
+67 1   0.000000000000000   4.078249999999999  16.312999999999995 
+68 1   8.156499999999999  16.312999999999995  12.234750000000002 
+69 1   4.078250000000000  16.312999999999995   0.000000000000000 
+70 1   4.078250000000000   8.156499999999998   4.078249999999999 
+71 1   4.078250000000000  16.312999999999995  12.234750000000002 
+72 1   4.078250000000000  12.234750000000002  12.234750000000002 
+73 1   0.000000000000000  16.312999999999995   0.000000000000000 
+74 1  16.312999999999999  12.234750000000002   4.078249999999999 
+75 1  12.234750000000002   0.000000000000000  16.312999999999995 
+76 1   4.078250000000000   8.156499999999998  16.312999999999995 
+77 1   4.078250000000000   8.156499999999998   8.156499999999998 
+78 1  16.312999999999999  12.234750000000002  16.312999999999995 
+79 1   0.000000000000000   8.156499999999998   4.078249999999999 
+80 1  16.312999999999999   4.078249999999999   8.156499999999998 
+81 1   0.000000000000000   8.156499999999998  16.312999999999995 
+82 1   0.000000000000000  12.234750000000002   0.000000000000000 
+83 1  12.234750000000002   0.000000000000000  12.234750000000002 
+84 1  12.234750000000002  12.234750000000002  16.312999999999995 
+85 1   0.000000000000000   0.000000000000000   8.156499999999998 
+86 1   4.078250000000000   8.156499999999998  12.234750000000002 
+87 1   8.156499999999999  12.234750000000002   4.078249999999999 
+88 1  12.234750000000002  16.312999999999995   0.000000000000000 
+89 1   8.156499999999999  12.234750000000002  16.312999999999995 
+90 1   0.000000000000000  12.234750000000002   4.078249999999999 
+91 1   4.078250000000000  12.234750000000002   4.078249999999999 
+92 1  12.234750000000002   0.000000000000000   8.156499999999998 
+93 1  16.312999999999999  16.312999999999995   4.078249999999999 
+94 1   0.000000000000000  16.312999999999995  12.234750000000002 
+95 1   4.078250000000000  12.234750000000002  16.312999999999995 
+96 1  16.312999999999999  16.312999999999995  16.312999999999995 
+97 1   0.000000000000000   8.156499999999998   0.000000000000000 
+98 1  12.234750000000002   8.156499999999998   8.156499999999998 
+99 1   4.078250000000000   4.078249999999999   8.156499999999998 
+100 1  16.312999999999999   8.156499999999998   8.156499999999998 
+101 1   4.078250000000000   4.078249999999999  12.234750000000002 
+102 1  16.312999999999999   0.000000000000000   0.000000000000000 
+103 1   0.000000000000000  12.234750000000002  16.312999999999995 
+104 1  12.234750000000002  16.312999999999995  16.312999999999995 
+105 1  12.234750000000002  12.234750000000002   0.000000000000000 
+106 1   0.000000000000000   4.078249999999999   8.156499999999998 
+107 1   8.156499999999999  16.312999999999995   4.078249999999999 
+108 1   4.078250000000000   0.000000000000000   8.156499999999998 
+109 1  12.234750000000002   0.000000000000000   0.000000000000000 
+110 1   0.000000000000000  12.234750000000002  12.234750000000002 
+111 1   0.000000000000000  16.312999999999995   8.156499999999998 
+112 1   8.156499999999999  16.312999999999995  16.312999999999995 
+113 1  12.234750000000002   8.156499999999998  12.234750000000002 
+114 1   4.078250000000000  16.312999999999995   4.078249999999999 
+115 1  12.234750000000002  12.234750000000002   4.078249999999999 
+116 1   8.156499999999999   0.000000000000000   0.000000000000000 
+117 1   0.000000000000000   8.156499999999998   8.156499999999998 
+118 1   4.078250000000000  16.312999999999995  16.312999999999995 
+119 1   8.156499999999999   0.000000000000000  12.234750000000002 
+120 1  12.234750000000002   8.156499999999998   0.000000000000000 
+121 1  16.312999999999999  12.234750000000002   8.156499999999998 
+122 1   4.078250000000000   0.000000000000000   0.000000000000000 
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+439 1   2.039125000000000   6.117374999999998  16.312999999999995 
+440 1  10.195625000000000  18.352124999999997  12.234750000000002 
+441 1   6.117375000000001  18.352124999999997   0.000000000000000 
+442 1   6.117375000000001  10.195625000000000   4.078249999999999 
+443 1   6.117375000000001  18.352124999999997  12.234750000000002 
+444 1   6.117375000000001  14.273875000000000  12.234750000000002 
+445 1   2.039125000000000  18.352124999999997   0.000000000000000 
+446 1  18.352125000000001  14.273875000000000   4.078249999999999 
+447 1  14.273875000000004   2.039125000000000  16.312999999999995 
+448 1   6.117375000000001  10.195625000000000  16.312999999999995 
+449 1   6.117375000000001  10.195625000000000   8.156499999999998 
+450 1  18.352125000000001  14.273875000000000  16.312999999999995 
+451 1   2.039125000000000  10.195625000000000   4.078249999999999 
+452 1  18.352125000000001   6.117374999999998   8.156499999999998 
+453 1   2.039125000000000  10.195625000000000  16.312999999999995 
+454 1   2.039125000000000  14.273875000000000   0.000000000000000 
+455 1  14.273875000000004   2.039125000000000  12.234750000000002 
+456 1  14.273875000000004  14.273875000000000  16.312999999999995 
+457 1   2.039125000000000   2.039125000000000   8.156499999999998 
+458 1   6.117375000000001  10.195625000000000  12.234750000000002 
+459 1  10.195625000000000  14.273875000000000   4.078249999999999 
+460 1  14.273875000000004  18.352124999999997   0.000000000000000 
+461 1  10.195625000000000  14.273875000000000  16.312999999999995 
+462 1   2.039125000000000  14.273875000000000   4.078249999999999 
+463 1   6.117375000000001  14.273875000000000   4.078249999999999 
+464 1  14.273875000000004   2.039125000000000   8.156499999999998 
+465 1  18.352125000000001  18.352124999999997   4.078249999999999 
+466 1   2.039125000000000  18.352124999999997  12.234750000000002 
+467 1   6.117375000000001  14.273875000000000  16.312999999999995 
+468 1  18.352125000000001  18.352124999999997  16.312999999999995 
+469 1   2.039125000000000  10.195625000000000   0.000000000000000 
+470 1  14.273875000000004  10.195625000000000   8.156499999999998 
+471 1   6.117375000000001   6.117374999999998   8.156499999999998 
+472 1  18.352125000000001  10.195625000000000   8.156499999999998 
+473 1   6.117375000000001   6.117374999999998  12.234750000000002 
+474 1  18.352125000000001   2.039125000000000   0.000000000000000 
+475 1   2.039125000000000  14.273875000000000  16.312999999999995 
+476 1  14.273875000000004  18.352124999999997  16.312999999999995 
+477 1  14.273875000000004  14.273875000000000   0.000000000000000 
+478 1   2.039125000000000   6.117374999999998   8.156499999999998 
+479 1  10.195625000000000  18.352124999999997   4.078249999999999 
+480 1   6.117375000000001   2.039125000000000   8.156499999999998 
+481 1  14.273875000000004   2.039125000000000   0.000000000000000 
+482 1   2.039125000000000  14.273875000000000  12.234750000000002 
+483 1   2.039125000000000  18.352124999999997   8.156499999999998 
+484 1  10.195625000000000  18.352124999999997  16.312999999999995 
+485 1  14.273875000000004  10.195625000000000  12.234750000000002 
+486 1   6.117375000000001  18.352124999999997   4.078249999999999 
+487 1  14.273875000000004  14.273875000000000   4.078249999999999 
+488 1  10.195625000000000   2.039125000000000   0.000000000000000 
+489 1   2.039125000000000  10.195625000000000   8.156499999999998 
+490 1   6.117375000000001  18.352124999999997  16.312999999999995 
+491 1  10.195625000000000   2.039125000000000  12.234750000000002 
+492 1  14.273875000000004  10.195625000000000   0.000000000000000 
+493 1  18.352125000000001  14.273875000000000   8.156499999999998 
+494 1   6.117375000000001   2.039125000000000   0.000000000000000 
+495 1  14.273875000000004  14.273875000000000   8.156499999999998 
+496 1  18.352125000000001   6.117374999999998   0.000000000000000 
+497 1   2.039125000000000  18.352124999999997  16.312999999999995 
+498 1   6.117375000000001   2.039125000000000  16.312999999999995 
+499 1   6.117375000000001   2.039125000000000  12.234750000000002 
+500 1  18.352125000000001   6.117374999999998  12.234750000000002 
diff --git a/python/examples/pylammps/elastic/README b/python/examples/pylammps/elastic/README
new file mode 100644
index 0000000000..8d1712cd10
--- /dev/null
+++ b/python/examples/pylammps/elastic/README
@@ -0,0 +1,4 @@
+conversion of lammps scripts to python code using PyLammps interface
+
+Example for elastic.py 
+python elastic.py Au.data EAM_Dynamo_Ackland_1987_Au__MO_754413982908_000 Au
diff --git a/python/examples/pylammps/elastic/elastic.py b/python/examples/pylammps/elastic/elastic.py
new file mode 100644
index 0000000000..48f97925da
--- /dev/null
+++ b/python/examples/pylammps/elastic/elastic.py
@@ -0,0 +1,309 @@
+
+from argparse import ArgumentParser
+from lammps import PyLammps
+
+def potential(lmp, args):
+    """ set up potential and minimization """
+    ff_string = ' '
+    ff_string = ff_string.join(args.elements) # merge all element string to one string
+    lmp.kim("interactions", ff_string)
+
+    # Setup neighbor style
+    lmp.neighbor(1.0, "nsq")
+    lmp.neigh_modify("once no every 1 delay 0 check yes")
+
+    # Setup minimization style
+    lmp.min_style(args.min_style)
+    lmp.min_modify("dmax ${dmax} line quadratic")
+
+    # Setup output
+    lmp.thermo(1)
+    lmp.thermo_style("custom step temp pe press pxx pyy pzz pxy pxz pyz lx ly lz")
+    lmp.thermo_modify("norm no")
+
+    return
+
+def displace(lmp, args, idir):
+    """computes the response to a small strain """
+
+    if idir == 1:
+        lmp.variable("len0 equal {}".format(lmp.variables["lx0"].value))
+    elif idir == 2 or idir == 6:
+        lmp.variable("len0 equal {}".format(lmp.variables["ly0"].value))
+    else:
+        lmp.variable("len0 equal {}".format(lmp.variables["lz0"].value))
+
+    # Reset box and simulation parameters
+    lmp.clear()
+    lmp.box("tilt large")
+    lmp.kim("init", args.kim_model, "metal", "unit_conversion_mode")
+    lmp.read_restart("restart.equil")
+    lmp.change_box("all triclinic")
+    potential(lmp, args)
+
+    # Negative deformation
+    lmp.variable("delta equal -${up}*${len0}")
+    lmp.variable("deltaxy equal -${up}*xy")
+    lmp.variable("deltaxz equal -${up}*xz")
+    lmp.variable("deltayz equal -${up}*yz")
+
+    if idir == 1:
+        lmp.change_box("all x delta 0 ${delta} xy delta ${deltaxy} xz delta ${deltaxz} remap units box")
+    elif idir == 2:
+        lmp.change_box("all y delta 0 ${delta} yz delta ${deltayz} remap units box")
+    elif idir == 3:
+        lmp.change_box("all z delta 0 ${delta} remap units box")
+    elif idir == 4:
+        lmp.change_box("all yz delta ${delta} remap units box")
+    elif idir == 5:
+        lmp.change_box("all xz delta ${delta} remap units box")
+    else:
+        lmp.change_box("all xy delta ${delta} remap units box")
+
+    # Relax atoms positions
+    lmp.min_style(args.min_style)
+    lmp.minimize(args.minimize[0], args.minimize[1], int(args.minimize[2]), int(args.minimize[3]))
+
+    # Obtain new stress tensor
+    lmp.variable("pxx1 equal {}".format(lmp.eval("pxx")))
+    lmp.variable("pyy1 equal {}".format(lmp.eval("pyy")))
+    lmp.variable("pzz1 equal {}".format(lmp.eval("pzz")))
+    lmp.variable("pxy1 equal {}".format(lmp.eval("pxy")))
+    lmp.variable("pxz1 equal {}".format(lmp.eval("pxz")))
+    lmp.variable("pyz1 equal {}".format(lmp.eval("pyz")))
+
+    # Compute elastic constant from pressure tensor
+    c1neg = lmp.variables["d1"].value
+    c2neg = lmp.variables["d2"].value
+    c3neg = lmp.variables["d3"].value
+    c4neg = lmp.variables["d4"].value
+    c5neg = lmp.variables["d5"].value
+    c6neg = lmp.variables["d6"].value
+
+    # Reset box and simulation parameters
+    lmp.clear()
+    lmp.box("tilt large")
+    lmp.kim("init", args.kim_model, "metal", "unit_conversion_mode")
+    lmp.read_restart("restart.equil")
+    lmp.change_box("all triclinic")
+    potential(lmp, args)
+
+    # Positive deformation
+    lmp.variable("delta equal ${up}*${len0}")
+    lmp.variable("deltaxy equal ${up}*xy")
+    lmp.variable("deltaxz equal ${up}*xz")
+    lmp.variable("deltayz equal ${up}*yz")
+
+    if idir == 1:
+        lmp.change_box("all x delta 0 ${delta} xy delta ${deltaxy} xz delta ${deltaxz} remap units box")
+    elif idir == 2:
+        lmp.change_box("all y delta 0 ${delta} yz delta ${deltayz} remap units box")
+    elif idir == 3:
+        lmp.change_box("all z delta 0 ${delta} remap units box")
+    elif idir == 4:
+        lmp.change_box("all yz delta ${delta} remap units box")
+    elif idir == 5:
+        lmp.change_box("all xz delta ${delta} remap units box")
+    else:
+        lmp.change_box("all xy delta ${delta} remap units box")
+
+    # Relax atoms positions
+    lmp.min_style(args.min_style)
+    lmp.minimize(args.minimize[0], args.minimize[1], int(args.minimize[2]), int(args.minimize[3]))
+
+    # Obtain new stress tensor
+    lmp.variable("pxx1 equal {}".format(lmp.eval("pxx")))
+    lmp.variable("pyy1 equal {}".format(lmp.eval("pyy")))
+    lmp.variable("pzz1 equal {}".format(lmp.eval("pzz")))
+    lmp.variable("pxy1 equal {}".format(lmp.eval("pxy")))
+    lmp.variable("pxz1 equal {}".format(lmp.eval("pxz")))
+    lmp.variable("pyz1 equal {}".format(lmp.eval("pyz")))
+
+    # Compute elasic constant from pressure tensor
+    c1pos = lmp.variables["d1"].value
+    c2pos = lmp.variables["d2"].value
+    c3pos = lmp.variables["d3"].value
+    c4pos = lmp.variables["d4"].value
+    c5pos = lmp.variables["d5"].value
+    c6pos = lmp.variables["d6"].value
+
+    # Combine positive and negative
+    lmp.variable("C1{} equal {}".format(idir, 0.5*(c1neg+c1pos)))
+    lmp.variable("C2{} equal {}".format(idir, 0.5*(c2neg+c2pos)))
+    lmp.variable("C3{} equal {}".format(idir, 0.5*(c3neg+c3pos)))
+    lmp.variable("C4{} equal {}".format(idir, 0.5*(c4neg+c4pos)))
+    lmp.variable("C5{} equal {}".format(idir, 0.5*(c5neg+c5pos)))
+    lmp.variable("C6{} equal {}".format(idir, 0.5*(c6neg+c6pos)))
+
+    return
+
+def elastic():
+    """ Compute elastic constant tensor for a crystal
+
+     In order to calculate the elastic constants correctly, care must be taken to specify
+     the correct units (units). It is also  important to verify that the minimization of energy
+     w.r.t atom  positions in the deformed cell is fully converged.
+     One indication of this is that the elastic constants are insensitive
+     to the choice of the variable ${up}. Another is to check
+     the final max and two-norm forces reported in the log file. If you know
+     that minimization is not required, you can set maxiter = 0.0 """
+
+    parser = ArgumentParser(description='A python script to compute elastic properties of bulk materials')
+
+    parser.add_argument("input_data_file", help="The full path & name of the lammps data file.")
+    parser.add_argument("kim_model", help="the KIM ID of the interatomic model archived in OpenKIM")
+    parser.add_argument("elements", nargs='+', default=['Au'], help="a list of N chemical species, which defines a mapping between atom types in LAMMPS to the available species in the OpenKIM model")
+    parser.add_argument("--min_style", default="cg", help="which algorithm will be used for minimization from lammps")
+    parser.add_argument("--minimize", type=float, nargs=4, default=[1.0e-4, 1.0e-6, 100, 1000], help="minimization parameters")
+    parser.add_argument("--up", type=float, default=1.0e-6, help="the deformation magnitude (in strain units)")
+    args = parser.parse_args()
+
+    L = PyLammps()
+
+    L.units("metal")
+
+    # Define the finite deformation size.
+    #Try several values to verify that results do not depend on it.
+    L.variable("up equal {}".format(args.up))
+
+    # Define the amount of random jiggle for atoms. It prevents atoms from staying on saddle points
+    atomjiggle = 1.0e-5
+
+    # metal units, elastic constants in GPa
+    cfac = 1.0e-4
+
+    # Define minimization parameters
+    L.variable("dmax equal 1.0e-2")
+
+    L.boundary("p", "p", "p") # periodic boundary conditions in all three directions
+    L.box("tilt large") # to avoid termination if the final simulation box has a high tilt factor
+
+    # use the OpenKIM model to set the energy interactions
+    L.kim("init", args.kim_model, "metal", "unit_conversion_mode")
+
+    L.read_data(args.input_data_file)
+
+    potential(L, args)
+
+    # Need to set mass to something, just to satisfy LAMMPS
+    mass_dictionary = {'H': 1.00797, 'He': 4.00260, 'Li': 6.941, 'Be': 9.01218, 'B': 10.81, 'C': 12.011, 'N': 14.0067, 'O': 15.9994, 'F': 18.998403, 'Ne': 20.179, 'Na': 22.98977, 'Mg': 24.305, 'Al': 26.98154, 'Si': 28.0855, 'P': 30.97376, 'S': 32.06, 'Cl': 35.453, 'K': 39.0983, 'Ar': 39.948, 'Ca': 40.08, 'Sc': 44.9559, 'Ti': 47.90, 'V': 50.9415, 'Cr': 51.996, 'Mn': 54.9380, 'Fe': 55.847, 'Ni': 58.70, 'Co': 58.9332, 'Cu': 63.546, 'Zn': 65.38, 'Ga': 69.72, 'Ge': 72.59, 'As': 74.9216, 'Se': 78.96, 'Br': 79.904, 'Kr': 83.80, 'Rb': 85.4678, 'Sr': 87.62, 'Y': 88.9059, 'Zr': 91.22, 'Nb': 92.9064, 'Mo': 95.94, 'Tc': 98, 'Ru': 101.07, 'Rh': 102.9055, 'Pd': 106.4, 'Ag': 107.868, 'Cd': 112.41, 'In': 114.82, 'Sn': 118.69, 'Sb': 121.75, 'I': 126.9045, 'Te': 127.60, 'Xe': 131.30, 'Cs': 132.9054, 'Ba': 137.33, 'La': 138.9055, 'Ce': 140.12, 'Pr': 140.9077, 'Nd': 144.24, 'Pm': 145, 'Sm': 150.4, 'Eu': 151.96, 'Gd': 157.25, 'Tb': 158.9254, 'Dy': 162.50, 'Ho': 164.9304, 'Er': 167.26, 'Tm': 168.9342, 'Yb': 173.04, 'Lu': 174.967, 'Hf': 178.49, 'Ta': 180.9479, 'W': 183.85, 'Re': 186.207, 'Os': 190.2, 'Ir': 192.22, 'Pt': 195.09, 'Au': 196.9665, 'Hg': 200.59, 'Tl': 204.37, 'Pb': 207.2, 'Bi': 208.9804, 'Po': 209, 'At': 210, 'Rn': 222, 'Fr': 223, 'Ra': 226.0254, 'Ac': 227.0278, 'Pa': 231.0359, 'Th': 232.0381, 'Np': 237.0482, 'U': 238.029}
+    for itype in range(1, len(args.elements)+1):
+        L.mass(itype, mass_dictionary.get(args.elements[itype-1], 1.0e-20))
+
+    # Compute initial state at zero pressure
+    L.fix(3, "all", "box/relax", "aniso", 0.0)
+    L.min_style(args.min_style)
+    L.minimize(args.minimize[0], args.minimize[1], int(args.minimize[2]), int(args.minimize[3]))
+
+    L.variable("lx0 equal {}".format(L.eval("lx")))
+    L.variable("ly0 equal {}".format(L.eval("ly")))
+    L.variable("lz0 equal {}".format(L.eval("lz")))
+
+    # These formulas define the derivatives w.r.t. strain components
+    L.variable("d1 equal -(v_pxx1-{})/(v_delta/v_len0)*{}".format(L.eval("pxx"), cfac))
+    L.variable("d2 equal -(v_pyy1-{})/(v_delta/v_len0)*{}".format(L.eval("pyy"), cfac))
+    L.variable("d3 equal -(v_pzz1-{})/(v_delta/v_len0)*{}".format(L.eval("pzz"), cfac))
+    L.variable("d4 equal -(v_pyz1-{})/(v_delta/v_len0)*{}".format(L.eval("pyz"), cfac))
+    L.variable("d5 equal -(v_pxz1-{})/(v_delta/v_len0)*{}".format(L.eval("pxz"), cfac))
+    L.variable("d6 equal -(v_pxy1-{})/(v_delta/v_len0)*{}".format(L.eval("pxy"), cfac))
+
+    L.displace_atoms("all", "random", atomjiggle, atomjiggle, atomjiggle, 87287, "units box")
+
+    # Write restart
+    L.unfix(3)
+    L.write_restart("restart.equil")
+
+    for idir in range(1, 7):
+        displace(L, args, idir)
+
+    postprocess_and_output(L)
+    return
+
+def postprocess_and_output(lmp):
+    """Compute the moduli and print everything to screen """
+
+    # Output final values
+    c11all = lmp.variables["C11"].value
+    c22all = lmp.variables["C22"].value
+    c33all = lmp.variables["C33"].value
+
+    c12all = 0.5*(lmp.variables["C12"].value + lmp.variables["C21"].value)
+    c13all = 0.5*(lmp.variables["C13"].value + lmp.variables["C31"].value)
+    c23all = 0.5*(lmp.variables["C23"].value + lmp.variables["C32"].value)
+
+    c44all = lmp.variables["C44"].value
+    c55all = lmp.variables["C55"].value
+    c66all = lmp.variables["C66"].value
+
+    c14all = 0.5*(lmp.variables["C14"].value + lmp.variables["C41"].value)
+    c15all = 0.5*(lmp.variables["C15"].value + lmp.variables["C51"].value)
+    c16all = 0.5*(lmp.variables["C16"].value + lmp.variables["C61"].value)
+
+    c24all = 0.5*(lmp.variables["C24"].value + lmp.variables["C42"].value)
+    c25all = 0.5*(lmp.variables["C25"].value + lmp.variables["C52"].value)
+    c26all = 0.5*(lmp.variables["C26"].value + lmp.variables["C62"].value)
+
+    c34all = 0.5*(lmp.variables["C34"].value + lmp.variables["C43"].value)
+    c35all = 0.5*(lmp.variables["C35"].value + lmp.variables["C53"].value)
+    c36all = 0.5*(lmp.variables["C36"].value + lmp.variables["C63"].value)
+
+    c45all = 0.5*(lmp.variables["C45"].value + lmp.variables["C54"].value)
+    c46all = 0.5*(lmp.variables["C46"].value + lmp.variables["C64"].value)
+    c56all = 0.5*(lmp.variables["C56"].value + lmp.variables["C65"].value)
+
+    # Average moduli for cubic crystals
+    c11cubic = (c11all + c22all + c33all)/3.0
+    c12cubic = (c12all + c13all + c23all)/3.0
+    c44cubic = (c44all + c55all + c66all)/3.0
+
+    bulkmodulus = (c11cubic + 2*c12cubic)/3.0
+    shearmodulus1 = c44cubic
+    shearmodulus2 = (c11cubic - c12cubic)/2.0
+    poisson_ratio = 1.0/(1.0 + c11cubic/c12cubic)
+
+    # print results to screen
+    print("=========================================")
+    print("Components of the Elastic Constant Tensor")
+    print("=========================================")
+
+    print("Elastic Constant C11all = {} GPa".format(c11all))
+    print("Elastic Constant C22all = {} GPa".format(c22all))
+    print("Elastic Constant C33all = {} GPa".format(c33all))
+
+    print("Elastic Constant C12all = {} GPa".format(c12all))
+    print("Elastic Constant C13all = {} GPa".format(c13all))
+    print("Elastic Constant C23all = {} GPa".format(c23all))
+
+    print("Elastic Constant C44all = {} GPa".format(c44all))
+    print("Elastic Constant C55all = {} GPa".format(c55all))
+    print("Elastic Constant C66all = {} GPa".format(c66all))
+
+    print("Elastic Constant C14all = {} GPa".format(c14all))
+    print("Elastic Constant C15all = {} GPa".format(c15all))
+    print("Elastic Constant C16all = {} GPa".format(c16all))
+
+    print("Elastic Constant C24all = {} GPa".format(c24all))
+    print("Elastic Constant C25all = {} GPa".format(c25all))
+    print("Elastic Constant C26all = {} GPa".format(c26all))
+
+    print("Elastic Constant C34all = {} GPa".format(c34all))
+    print("Elastic Constant C35all = {} GPa".format(c35all))
+    print("Elastic Constant C36all = {} GPa".format(c36all))
+
+    print("Elastic Constant C45all = {} GPa".format(c45all))
+    print("Elastic Constant C46all = {} GPa".format(c46all))
+    print("Elastic Constant C56all = {} GPa".format(c56all))
+
+    print("=========================================")
+    print("Average properties for a cubic crystal")
+    print("=========================================")
+
+    print("Bulk Modulus = {} GPa".format(bulkmodulus))
+    print("Shear Modulus 1 = {} GPa".format(shearmodulus1))
+    print("Shear Modulus 2 = {} GPa".format(shearmodulus2))
+    print("Poisson Ratio = {}".format(poisson_ratio))
+
+    return
+
+if __name__ == "__main__":
+    elastic()
diff --git a/python/examples/pylammps/interface_usage.ipynb b/python/examples/pylammps/interface_usage.ipynb
index dbaae5a209..36cc7c77db 100644
--- a/python/examples/pylammps/interface_usage.ipynb
+++ b/python/examples/pylammps/interface_usage.ipynb
@@ -4,71 +4,29 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "# Using LAMMPS with iPython and Jupyter"
+    "# Example 2: Using the PyLammps interface"
    ]
   },
   {
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "LAMMPS can be run interactively using iPython easily. This tutorial shows how to set this up."
+    "## Prerequisites\n",
+    "\n",
+    "Before running this example, make sure your Python environment can find the LAMMPS shared library (`liblammps.so`) and the LAMMPS Python package is installed. If you followed the [README](README.md) in this folder, this should already be the case. You can also find more information about how to compile LAMMPS and install the LAMMPS Python package in the [LAMMPS manual](https://lammps.sandia.gov/doc/Python_install.html). There is also a dedicated [PyLammps HowTo](https://lammps.sandia.gov/doc/Howto_pylammps.html)."
    ]
   },
   {
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "## Installation"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "1. Download the latest version of LAMMPS into a folder (we will calls this `$LAMMPS_DIR` from now on)\n",
-    "2. Compile LAMMPS as a shared library and enable exceptions and PNG support\n",
-    "   ```bash\n",
-    "   cd $LAMMPS_DIR/src\n",
-    "   make mpi mode=shlib LMP_INC=\"-DLAMMPS_PNG -DLAMMPS_EXCEPTIONS\" JPG_LIB=\"-lpng\"\n",
-    "   ```\n",
-    "\n",
-    "3. Create a python virtualenv\n",
-    "   ```bash\n",
-    "   virtualenv testing\n",
-    "   source testing/bin/activate\n",
-    "   ```\n",
-    "\n",
-    "4. Inside the virtualenv install the lammps package\n",
-    "   ```\n",
-    "   (testing) cd $LAMMPS_DIR/python\n",
-    "   (testing) python install.py\n",
-    "   (testing) cd   # move to your working directory\n",
-    "   ```\n",
-    "\n",
-    "5. Install jupyter and ipython in the virtualenv\n",
-    "   ```bash\n",
-    "   (testing) pip install ipython jupyter\n",
-    "   ```\n",
-    "\n",
-    "6. Run jupyter notebook\n",
-    "   ```bash\n",
-    "   (testing) jupyter notebook\n",
-    "   ```"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "## Example"
+    "## Setup system"
    ]
   },
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "from lammps import IPyLammps"
@@ -90,7 +48,6 @@
    "outputs": [],
    "source": [
     "# 3d Lennard-Jones melt\n",
-    "\n",
     "L.units(\"lj\")\n",
     "L.atom_style(\"atomic\")\n",
     "L.atom_modify(\"map array\")\n",
@@ -116,6 +73,13 @@
     "L.run(10)"
    ]
   },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "## Visualize the initial state"
+   ]
+  },
   {
    "cell_type": "code",
    "execution_count": null,
@@ -205,9 +169,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "L.variable(\"a index 2\")"
@@ -225,9 +187,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "L.variable(\"t equal temp\")"
@@ -283,9 +243,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "L.variable(\"b index a b c\")"
@@ -321,9 +279,16 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "L.lmp.command('variable i loop 10')"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
    "outputs": [],
    "source": [
     "L.variable(\"i loop 10\")"
@@ -379,7 +344,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "[x for x in dir(L.atoms[0]) if not x.startswith('__')]"
+    "dir(L.atoms[0])"
    ]
   },
   {
@@ -479,6 +444,15 @@
     "L.runs[0].thermo"
    ]
   },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "dir(L.runs[0].thermo)"
+   ]
+  },
   {
    "cell_type": "markdown",
    "metadata": {},
@@ -486,14 +460,48 @@
     "## Saving session to as LAMMPS input file"
    ]
   },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "PyLammps can keep track of all LAMMPS commands that are executed. This allows you to prototype a script and then later on save it as a regular input script:"
+   ]
+  },
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
+    "L = IPyLammps()\n",
+    "\n",
+    "# enable command history\n",
+    "L.enable_cmd_history = True\n",
+    "\n",
+    "# 3d Lennard-Jones melt\n",
+    "L.units(\"lj\")\n",
+    "L.atom_style(\"atomic\")\n",
+    "L.atom_modify(\"map array\")\n",
+    "\n",
+    "L.lattice(\"fcc\", 0.8442)\n",
+    "L.region(\"box block\", 0, 4, 0, 4, 0, 4)\n",
+    "L.create_box(1, \"box\")\n",
+    "L.create_atoms(1, \"box\")\n",
+    "L.mass(1, 1.0)\n",
+    "\n",
+    "L.velocity(\"all create\", 1.44, 87287, \"loop geom\")\n",
+    "\n",
+    "L.pair_style(\"lj/cut\", 2.5)\n",
+    "L.pair_coeff(1, 1, 1.0, 1.0, 2.5)\n",
+    "\n",
+    "L.neighbor(0.3, \"bin\")\n",
+    "L.neigh_modify(\"delay 0 every 20 check no\")\n",
+    "\n",
+    "L.fix(\"1 all nve\")\n",
+    "\n",
+    "L.run(10)\n",
+    "\n",
+    "# write LAMMPS input script with all commands executed so far (including implicit ones)\n",
     "L.write_script(\"in.output\")"
    ]
   },
@@ -503,7 +511,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "dir(L.runs[0].thermo)"
+    "!cat in.output"
    ]
   },
   {
@@ -530,7 +538,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.6.2"
+   "version": "3.9.2"
   }
  },
  "nbformat": 4,
diff --git a/python/examples/pylammps/interface_usage_bonds.ipynb b/python/examples/pylammps/interface_usage_bonds.ipynb
index 2ee9899b80..54df488de9 100644
--- a/python/examples/pylammps/interface_usage_bonds.ipynb
+++ b/python/examples/pylammps/interface_usage_bonds.ipynb
@@ -4,72 +4,29 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "# Using LAMMPS with iPython and Jupyter"
+    "# Example 3: 2D circle of particles inside of box with LJ walls"
    ]
   },
   {
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "LAMMPS can be run interactively using iPython easily. This tutorial shows how to set this up."
+    "## Prerequisites\n",
+    "\n",
+    "Before running this example, make sure your Python environment can find the LAMMPS shared library (`liblammps.so`) and the LAMMPS Python package is installed. If you followed the [README](README.md) in this folder, this should already be the case. You can also find more information about how to compile LAMMPS and install the LAMMPS Python package in the [LAMMPS manual](https://lammps.sandia.gov/doc/Python_install.html). There is also a dedicated [PyLammps HowTo](https://lammps.sandia.gov/doc/Howto_pylammps.html)."
    ]
   },
   {
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "## Installation"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "1. Download the latest version of LAMMPS into a folder (we will calls this `$LAMMPS_DIR` from now on)\n",
-    "2. Compile LAMMPS as a shared library and enable exceptions and PNG support\n",
-    "   ```bash\n",
-    "   cd $LAMMPS_DIR/src\n",
-    "   make yes-molecule\n",
-    "   make mpi mode=shlib LMP_INC=\"-DLAMMPS_PNG -DLAMMPS_EXCEPTIONS\" JPG_LIB=\"-lpng\"\n",
-    "   ```\n",
-    "\n",
-    "3. Create a python virtualenv\n",
-    "   ```bash\n",
-    "   virtualenv testing\n",
-    "   source testing/bin/activate\n",
-    "   ```\n",
-    "\n",
-    "4. Inside the virtualenv install the lammps package\n",
-    "   ```\n",
-    "   (testing) cd $LAMMPS_DIR/python\n",
-    "   (testing) python install.py\n",
-    "   (testing) cd   # move to your working directory\n",
-    "   ```\n",
-    "\n",
-    "5. Install jupyter and ipython in the virtualenv\n",
-    "   ```bash\n",
-    "   (testing) pip install ipython jupyter\n",
-    "   ```\n",
-    "\n",
-    "6. Run jupyter notebook\n",
-    "   ```bash\n",
-    "   (testing) jupyter notebook\n",
-    "   ```"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "## Example"
+    "## Setup system"
    ]
   },
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "from lammps import IPyLammps"
@@ -135,6 +92,13 @@
     "L.fix(3, \"all wall/lj93 ylo 0.0 1 1 2.5 yhi\", y, \"1 1 2.5\")"
    ]
   },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "## Visualize initial state"
+   ]
+  },
   {
    "cell_type": "code",
    "execution_count": null,
@@ -144,6 +108,13 @@
     "L.image(zoom=1.8)"
    ]
   },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "## Run simulation and visualize new state"
+   ]
+  },
   {
    "cell_type": "code",
    "execution_count": null,
@@ -254,9 +225,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "L.variable(\"a index 2\")"
@@ -274,9 +243,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "L.variable(\"t equal temp\")"
@@ -332,9 +299,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "L.variable(\"b index a b c\")"
@@ -370,9 +335,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
+   "metadata": {},
    "outputs": [],
    "source": [
     "L.variable(\"i loop 10\")"
@@ -428,7 +391,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "[x for x in dir(L.atoms[0]) if not x.startswith('__')]"
+    "dir(L.atoms[0])"
    ]
   },
   {
@@ -479,9 +442,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
+   "metadata": {},
    "outputs": [],
    "source": []
   }
@@ -502,7 +463,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.6.2"
+   "version": "3.9.2"
   }
  },
  "nbformat": 4,
diff --git a/python/examples/pylammps/montecarlo/mc.ipynb b/python/examples/pylammps/montecarlo/mc.ipynb
index 0275171bdd..8058a9eb41 100644
--- a/python/examples/pylammps/montecarlo/mc.ipynb
+++ b/python/examples/pylammps/montecarlo/mc.ipynb
@@ -9,10 +9,8 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 1,
-   "metadata": {
-    "collapsed": true
-   },
+   "execution_count": null,
+   "metadata": {},
    "outputs": [],
    "source": [
     "from __future__ import print_function"
@@ -20,22 +18,18 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 2,
-   "metadata": {
-    "collapsed": true
-   },
+   "execution_count": null,
+   "metadata": {},
    "outputs": [],
    "source": [
-    "%matplotlib notebook\n",
+    "%matplotlib inline\n",
     "import matplotlib.pyplot as plt"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 3,
-   "metadata": {
-    "collapsed": true
-   },
+   "execution_count": null,
+   "metadata": {},
    "outputs": [],
    "source": [
     "import random, math"
@@ -50,10 +44,8 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 4,
-   "metadata": {
-    "collapsed": true
-   },
+   "execution_count": null,
+   "metadata": {},
    "outputs": [],
    "source": [
     "from lammps import IPyLammps"
@@ -61,27 +53,17 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 5,
+   "execution_count": null,
    "metadata": {},
-   "outputs": [
-    {
-     "name": "stdout",
-     "output_type": "stream",
-     "text": [
-      "LAMMPS output is captured by PyLammps wrapper\n"
-     ]
-    }
-   ],
+   "outputs": [],
    "source": [
     "L = IPyLammps()"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 6,
-   "metadata": {
-    "collapsed": true
-   },
+   "execution_count": null,
+   "metadata": {},
    "outputs": [],
    "source": [
     "L.units(\"lj\")\n",
@@ -107,28 +89,16 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 7,
+   "execution_count": null,
    "metadata": {},
-   "outputs": [
-    {
-     "data": {
-      "image/png": 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kzFk7A8qfq15G8DvK2p7ZSZgTi9bAsq6pKJr9wm7jWlmiLOuy3JTlpiyzus6k\noxiTe1XH/dQ9rv8ssgKm0kctGtY1RtBVWWayFmHRrpvmXhL00cb7ZIrvWjaKbJhTraOyJCLNvJQJ\nkY+2ty1VEnAZli7gHtr96F7AO2jZHpMak2gtrjWwJw86sjF8CL2pqqyqMjcyh9D9/dqD6IlDZ5lh\nXkg+km7mo4uilIb22jrbAW3sS0gfnQJg3lg05fmSeeEC7qPLEmVZluXGa2uZHg0GvJMEO+iNRU+Y\nE62jsgTRPvN8HF0URSYBF9di2aKLrQHvoBOAmTfMsQ340qH9L3zI7s+iKCTgVSXPW43lEdfcPgtS\ntyd2KcDWtSpLAPvMsw7afQnAohvXxuTjbT02wwgF4L6UARFzbAzVNQOaudB6VpaTOI6jSK4c0MZU\nWpdVVdR1Xtfy7je3yxHSWpn9kT9z7+NN/gr1LXtyUtCqrhmomYu6npXlJEliOYwu6Lou69qhc/t8\nmgN++XG/APe+WuWj73royBjSmqtKXE/FdQ+dO7pd8uoQ+67Z+9q104k9DNEEXGsuy9oGPI3jxO7N\nF3ThuS7a6NyDyk/nLF4n4KcWHYtrL+DOdRddVY1lrQuLztrc3EMbr9z66DNgCjCQtNF5XU+LooXW\nutS6rOtceprWTcBtpXdQZ7+/S91fKDi3FTcGpIcbeQNf17OiSD10LZ9dsz286KH7v0DfddFGp861\n1rI3v5a3smWZRlFs71SvtW61tQu4MZ04yz+L3sjS9iGsg04t2siWh7qeFsU2tKy22eetTjfLe3Nw\nQW/aaNlwnLbbemYDHtnDELXWpR1czfhyXOa+63J8NhkKwH1J2k8xkzGmriUfbeo6USpWShExs3E1\nwBjZf+nW6TrZfwNs7ETY76B1u49+H/MP2KMrETOMMXVd2XdHSVFcFb2xf+ijNZB56Jcz/yCR7NRU\nzNDaMNfG5MZMqiqNoojIoWtjaslKsiXDLb8Muda9o5t1++b0lzG/wnettXH7oIbQldaVs7zVtW6P\nSQm4f/nSdzK/ouMaqJgLrSdVlQyhxfVgwDfeL2B6D1s14F++9B3MP0TU7Mplhtbac91FyxZb29wF\nc2FMLm9xbS7Y2F/ADAXcv5rmb1u03B/H7YAnURQ3N6210fbFryzBd3q477rTw/1riD5my55cpgZj\ndF27jWfS1oLWzPoy9MYz3i88NeBfQ3QLmAIGiOSzjsaYqpKyN6mqRKlIKZIvThvTdDNjZPvNBbrt\nN+uhXTfzRSBWJgAAIABJREFUP7t0B5jI4ThmZQwAzVwak0nAh9BNQ8tngb1ye6nrUAAejFayuYoZ\ngJZvUsuqpVKRvXSM5TM99qPVlf0ofNmeC69tm3UyQn94yMSQZCe1/e9XQGFMqtQuaLcs67pIB+1/\nze7NPbRs1JPrXYwxFZCPoGXjvPsye2nRko8cOvdWP3z020bQjWutpd+ncru1QzNr+230DtoP+Bha\nD30L4dxuwHVo19Yx0SC63BrwtTcl1F4y6qPPbKOQh87H0ZUx0tw+uhPwYqjwlDu4Li06sTeMgtm4\nyud9Hr0TcOe6HJpkdFz/EPPL7a1NxMzGyHdOcmMSi76Y4sgsZytaBlc1NLI6rr+f+eVExkNr+dq7\nDXgHLWevHNq9aPELwHo39P/B/L2eaznB16CVcm3dQZeurb1Xib7ruocOBeCB6dzurmXm2m5STI1p\nWsueLG8azH6vx+3TchVbWmvdnhzVdmzkPe4nAGXR8l3JSuuUyEc3hwZcSpI93XZnQtGuPauhjFAP\n7Vu4BZDnWgOl1hOipI12rrVsSRbjbbRzvSP6NkB206S4lulPQnQpuvAC7rtGb3gMBvy23ahH9nOv\nlXx1RKkY6KO3BNylQrTLbf9Rz00Mqd3WpTGpdDO5jvAq6PUQuh5xfbftWtAT5mRndN6bZ/hodzos\nG0KzLQxdtNyq3UNXtrk7be1SYd913V6EcYuNsAHXXsAvRY8FPBtq62oE3Xc9hpbT3X101kMbb4pT\nX/atp1AArqAT76R1zVzKNf3MMVFktxg3szx7/UBt9yb3O4rupULZxnva4/4487cQbUEr7yWbQ1fe\n1vtOKuwsg7ivlvc/Xvr3mL+VqHZVyn5eMWWOdkD3XZshdAH8Ug/9o8zfSrRoo51rNYhuf3n4UrT8\nzf7nsX6E+duIavdehFk27SUyK/TQxlaIDrqTCgfRRXv9R/TDzH+TqHJHc5lL5pQoAQbR7gBq2Wvr\njVdu+23d/+7QD7XR1W7oLQHn3lOmuO5/d+gVzN9OVNlnvop5yjyRL3ztjPZTIUYC3v/4zw9adD/g\nkR3XFwn9srbuoGsP3f8WzUfsFAe9gG9Hl+2Ad8ptJ/sXoQA8KH3Mvr8y9uvPE+YUiJmVrdgMMHNn\nytMfmfVQR5G/8/ahLwd93KJdnUgt2n/4GER3RmY91FHKoXmZQx97aHGdXAXtRqa+IvoTnutyN3Q1\nEvA+Wv7aZgR9y1Yml7Z2R3cCrntPHtVW17eAA3uCSQIubR310P4EczDgZgQ95vq2hXZcj6E7be0H\n/B7Q+97ZXT/gahzdKXuSB7mNdr/hegR9xzs8VdqAb0ePBXwQXYyg/wnz/0zUcT2INiPdzAV87W11\n7bg+DwXgQemfMP9Voj3b8wr5oI98KEbeX/XaoJ+FN25FpZ2PypGJsOhnmf8ni5bn9ymQAvEQ2s+t\nVbuP9tHuPzj2ndjXMH8F0cJzPbkMPZiFt6DHvhP7Mxatr472A649tGsa+d3GPtb6aua/5rme2bYe\nQ4+VvXtA/2PmryQq2gHfHe1SoRlBZ0NzcNFPMX8l0dxz7QKuxtF+Fna7y/pzcPkLbxhB/yPmryLK\nr4IezMJj6Gxo+i/6SeavGgl4Bz1YcV3AMY5+0zj6q3uuXVvTDujMm0kMot/C/OEPz0MBeDD6Oeb/\nliizvXlqGyyyF131p5mVzcJuEzr1Wkv+wvZa/RvAH7Hv9BYyT9kB7Wfhe0Z/GHgRsPFcb0EPpkIz\njj7biv43wKPWtQt43EMPVly3B5GGnrfyy9AfAW5Y13Mb8Nhemn0pOrNX3fXbpRha6PP1+8A1u5HR\nL/axd5XNlrK3HX2yFf0HHnrea+vtaLcJnYam/7l9zTCmjwJHdg/lwhaA3dGSB8fQt7ei/9BDz/3Z\n1RDaX9gp22i2q/DGzlpy4OOXoQ+viC7bAe+jL53VhQJw7/p94AjIgKVtsMQ22MXL2JEnAPb+jp8x\n5dH4LVtb6ynmP0sk6H1g7k8W2mjdXuMuvF7Sf0aRR+MntqLfzvzniKSbLi06tffrDqJLr+xtR791\nK/qtzH+e6AAogKU3MRxDd1LhGFqeyt+2Ff1m5s8hOmi7TmwW3o7O29fO+AcOSmAFPLkV/UbmzyXa\nB3JgbwQ9VnEH0a5RVsA7tqLfwPx5REvrerYb2h1AHUMXwAp451b065g/36LFdTqENu1V03IH9Dnw\nnq3oX2H+AqI9O65nIxM7P71Wu6HPgGe3on+Z+SVEC+t6C3qwhw+id5lahQJwj3on839OtA+svQbr\nzEn7BaDqXbjmz1Cy3v7LQb2D+bOIlsAaWLafP6j9vL8F7c/B3UPipei3M/8XRHue63QI3ak9DwT9\nJPOfsOjFDujSLqAPomu7JeOJHdBv89B77eePPrrybh+7f/Rbmf8k0QJYeq79ieFV0TLJeOsO6CeY\nP5to4bkeQ/sFQG9FX1puRW9h/lNEc+t6EN0vANr+f/sPPbuj32zRaw+deHeXbkGPzerWl1V60ZuY\n/zTRObDfdj2Idm29Hb0aeZsYCsAD0HuZ/yjREtjrdVNqJ/fabgpWvdbyn0/ftnNTPcf87xLtAXt2\ncCbj6NK7Avf+0c8y/3sW7Vy7mXhnbae6DJ3tNjZEzzD/+0SLXsDVSNn7ZKCX3rrEdrQamZdJzdt9\nWD7N/B8QndoHvml7OtzfQaBG0K7wvGNn9FPMf8xLxJMhtF9xHyD6Pcx/jOh0B7R0s0G0+wvryx47\nOug/3gt4dE9oyf7v2hn9bg+96D0E7IL2152uhA4F4F70YeZ9on0vJSW9eYps/4h6rcXevQs58O4r\nNtXvMB946MkImrzPvAyis8uei/v6beZDr/I9n+jfYj4i2uutxtAQOhqajbrt2E9dHX3crgGJV3F9\ndORZ7qBlAv70FdG/yXzNoudXRxvP9VXRv7EDurbRVu2r9n30Gnjm6ujrRHObiNN7Ra8uW37p69eZ\nbxDd8VZZ461oNVLpV8Bz94S+C+y31xWoXVouRZ8D732osv9DWQAAnDEDmBAthvJCYmfHndbyk9EK\n+NV7aqrTNnraXpeId0CfAx+6J/SJRbsa0EfH7QLQyYPnwK/dE/ouM4BpO+DKQ8ee5UH0GfDr94S+\nw0xEk/aK/JXQJ8Bv3hP6todeeOsSu6BlAn4b+J37QE8913H7q17RCNolo6fuNRPd2g0d9SYZ94/+\nhEUvbfl5ntEz7xXIldDF1ct8KABDS+1EeP3Av/+HRP9LL74FMxHd9d7gyxCth1rLDctiJP++nWjd\n/qCdW/L765ehJ3ZPatLOwh10PpJ/nyTatLn1Zeg7Htq9r4t7Dz3s3cM1iH4bUdZDyyuEPjofCfh2\ndDaS+t9KlLWXs13Av7b995kZgO96F7QEfBD9BFHurRPWV0G7tt6OzoDfGEK/xe567HezMbSyidgt\ngvlTHNoZ/Wai8p7QnYBvQW9Gam0HXXlL+X9jBB3ZHcA7otfAbw2h30RU9SxXl6FdwP22VkNoedL6\n7Ycz+79QCsBzRCe9z0b7WgL/kOgEKIG/7cWa7Z+lek/bfaXzJicHfq/XTs8SnVr0kffEV9ldfRvg\nHxCdbkXP24m4g5b8+5Ee+hmisyF0ades18CriM7G0Ypodk/op4nObSqZ2r9ce9uHHLoA/k4PTUQb\nb4f+GDoDfr+HfopoBcRAau/+9NHi+pXW9Rh67mXDQfQG+IMe+j1EK2t5PoL+CaLzcXTW3iY/iF4B\nf9hDv5toDSTAzN7z6r8N8tEF8B3jAfc3aPbRZ8DHR9ApMAf2PHTpuf5xotU4OvN2yCTtVOhiOJgB\n30W06aH9gK+Av0+0Asqd0Z0tOmPodxLJtc8LGyJ/j6a4vhQ9HWrrS9GhAFxBHyC6CyyBx6RbE/3W\n0HcUHrWvXk+A7yU6Bb5/qHqLEqLULlJr4Hykkd5PdGLRqb1nRs6X1u1jXII+BV5OdAr8wDi6Ob5v\nb5VZjaDfZ186ddD+nvHccpfACfA9RGc9tGmjUzsst6DfS3QOLIEX2YA7tHvscGgJ+HcTnbfR3P6P\n++gKWI+gnyNa74DeWNd3gZcRrcbRRJTY9+Hb0c8SbYAlcDCC9gN+BpwA30W0An5wHO2vjxdANoJ+\nhkj+y4db0dLNzoG7wHcSrXdGn4znoKeJSmAPOJL8RUT2aGvtnVPZWNd3gf+NaPMg0E8RVcAecCzr\nZj10J+B3ge8g2gCvGEf7a57b0TWwB1zrof2DQb7rv0OUXYZObCE5ffiT/gulALyLaAa8mGhGJNeP\nKKLfGvqc56Gd+MhPCnwb0Qnwk0ONUe3QQu8kWvTQsNdONXddMRdtbgJMgG8lOgH+0RCl3Bn9GUQz\nopRIblzpoyfedM+hX0p0dh/od3muO+ja3rJXMk96rm8D30x0BvzUfaD3gBcTTcfRhUWnXkPfAr6J\n6HwIzbsNRUEfW9cRkbIXDHTQHeO3gG8k+rEhyi7o3ya6DewB161rh+63dSfgt4BvIPr794r+TaK7\nwB5wYwwt9yQOBfwTwNcT/fi9on+d6EzemmxFu4AnbfTXEf3EvaJ/jehcigrRlEjuLiTvTrfaQ6ft\nmH8C+BtEr7xXdCgAV9NvEG2Aa0T7RPMomikVyVd4gMHvOS/aGy3cz39P9P9dsXl+jSgHrhPtEy2i\naNpCA8awMXLFfMKcMMsdAKr3Vet7QH+IqARuEC2VWig1jaJIvvXRRhfGJMwxc8zc596b618lqix6\nrtQsilQbbYyp7K36MXPEHPVc3xv6A0Sm7bqP7ge84/qjwH9H9E+viH4/EQOPWNdjaBdwH+3o30T0\nUeCq6PcRwQt4C80M5i1op28k+ijwz66Ifi8ROddRNFWKRtDFOPobiD52dfRzRBHwCNHeCFp7bR0P\nDS4Cvp7o41dHP0sUe64nI+jCGLljte+agK8j+jjwzz+lM/6//QLwQSIAR0SHcbyMY5Ukzdf+5EM8\nQ9c3ze3d9/0LSf4rol/cucE+QETAsVIHUbQfxyQfOHRoY6A11fWkqlKtI62VMTBG0J2DvjXwF4n+\n9c7o9xHFwJFSh1G0TBIS1/I9S0HXNdX1pK4TrWOtlXyhqe3avTL9C0S/tDP6vUSJcy3cHloJuq4j\nYwTdce2MXwn9HFEKHCp1EEVLh5YvO3roaV2ndd0E3KL7FwB8GdHuJ+yflf0kSh1G0V4frTW0FnRS\n17HWypiO6/pe0c8QzYB9pQ7ieC+O4brZEHrMtb4n9NNEC4teOMt9dFUlWkdakzGw3azTx2rgS4l+\nZfcTDER7HbT7vCKztHVU17O6TuzgkoCb3vGd6opocX2g1EEcz3dDo9fDHfpLiF73aVMDnu8C8AGi\nCFgodZwke2mK2QyzWfO9b6XADHy0/7+aKmWMkUvDOweyXwR8AdEup3nfTxQDe0odJ8liMsF02kXL\nh0/zHEVBZTmvKtS1fIxFt5eqhf448HlEuxwufR9RatHzyaRxLZ8aF3RVNZ/8LgolaPlMkjHNtfjt\nFczHgc8l2uVw6XM2Dx75aPne9xB6UVUAjNba3tLu33ZwDGTA5xDtcortWaI5sBdFx3E8c9H2v2gv\nARd0UczrGnUtn8TSnmsfvaPrZ2QffRQdJ8m0E3CHLgr5iSTgWjt0Z5OMrNF/PtEux6efljwYRUdX\nQZsR14LesYc/RbRv0RM/4O5byl5bb3FdegvlX0j0xqugj5MkFbS47qDzHGUZl+W8qriujTHacy1v\nLJzrLyJ6w24Bb9BpmvgB99E24HFZzolQ18aYMdfZp1MNeL4LgALmkv1nM+ztYX8fyyUWC6QplILW\nwPv7/6uJUrVdM50Apd3IsQAOgJu7JeJI0Gm68NHzeYOWYZllWK+xXiPLQDQFdF2772+kwASY2r0c\nB8BjO6A/RJQAM6WO03S+Bb3ZYL3GZoPNBoBDV0BiXU/a6EvzwgeIpsBcqaM0nc/nXTRRC71eyzPB\nVF5Ha91xPbcvM28CLyF601b0+4hmwDyKjpNkNp9juWx+fHSeX7gmoqKYum8w9dpa0I/skBeeI5oD\niyg6TtPpbIblsnE9myFNAfRdE9GkLJuvm/XaWtDXdsgLz8qB7Sg6TtNJx3WSNGhxLXSllLT1kGuH\nPtvhOeAZoqV1nQp6fx97ewNoG3BBD7qe27fH58BfInrt9suy5HRkFB1PJqnvejYbQK/XDq3ruvnU\nl+UWHvoM+MtEP78V/R6iA2Avjo/TNOm4jmMAqKqWa6Ui6WaAfFtNXgY410uLDk8AD17vI1oS7Uv2\nPzjA8TGuXcPREZZLTCYgQlkO/g+TKEqYE1k69N4aSZvtA+eXLci8j2ip1EGSLPpoyUdlifUaZ2dN\nUgZgjDImNaZkjo2JmR23g/5yol8YR9eyEJEkc0Ffu9ag9/YwmQBoktHZGU5OYL+FrZgFnWid2C2b\nfk/db3/Ld0xTQc/nLdeCZh5wzRwxp8wlc6y1H23n+mD8hne/0gt6Np/j8LCFTtML9Okp0tS5joxp\n0Mxxz7VUvs1laCm3h0kyFdcS8MPDC3RR9F3HxqTMFbPfx5IroifW9WSxaNDHx43rJGnQqxXOznB6\neoF2AR9xfTj0HbFuQ4vrNE0Xi4uAi+sO2j13CtoYce2/j/WnGh+7DL0AplE0gF4sGnSeX6Dtunzi\nBhdRbGPuow8vu87zA0R7Fp0I2rX1YoE4hjGN69PTC9fGJPaFU0KUeOPaD/iV1qBCAbhc7yQ6BiZx\nfDCZYLnEtWu4eRM3b+LGDezvN/koz8cKQGyMfBxD3k/G3vicAfOt9yq/i+iYaBpFXfT16zg4wGQC\nY5BlODvDdIooAjO0Rl1D60TrWN4aEUW98TkDZluz4buJjgQ9nWJ/H9evX6DFtaBPTzGdXqxE1TXq\nOtY6NkY+UeRcxx56unVi+B6iI6JZFO1Pp1guu+g0hTHYbC7QxjSu5T2EfHsS8F0nnust6KeIDonm\ncbzsu5aKqzWyDCcnmExaroUrbT3ierZ1cD5t0XuCvnEDN2/i0Ucb10kCrRvXgm67jpQSv2NtveUh\n4BmiA6JFHC9ms8b1Y4816OXyAu1cy3KQa2ulGr9eD/fRX0z0+vF9rvtEiyRZuIA7tBQArbFeN2hZ\nGbcBT7SO7Gt/5zq2bT2/DP0c0T7RXhzPO66vXcNyiThGXV+4ljUZG/CmrYkGXQt6ywOfBuZEyzie\nydTqxo0L9N5egxbXUukl4Fo3rgXt9TF/WjnfefkrFICdNAcSpfbiWLnWetGL8OIX49FHcXiIyaRp\nrcHppFLKfqBO2XMofmqYAvX4usQcSIj2koRkSthBpynqGqsV7twBEbRGUcibAJSliiJ5a6TsjgVH\nT+xpJjO+GtO4ThL00QcHDfr8HLPZxYKMRUd1rdpo59ol4i3omaDTFDIH76CTBFWF1QqzWbMMZVeH\nUZZRVUVK9V3H3qTYjA/Ome9a0I8/jscfx6OPNlm4qnB+3hQe79ULyjKuKvkgeD/gsT2fqUcSsez4\nbFzLlNChH3mki/YDnucS8EhrRUQjAZ8AZmRJ5O1Ehx30I4+00HGMssT5eZMHvTcBKMtY2ppIMdNQ\nwFN7eK2vtxFdA1J5171Y4OgIjz56gZYsXJbN/IaoWROXgFdVVFWRfHp+q+tBPUF0A0iiqHHto2/c\naKHlYddHi2ulFPNYN5uMf1r9CaJHxPUYOopQFC20cIsCcRzJfgdjXE+LegFfhCWgByXpo3EUzSUf\nydPxzZt4/HE89hgOD5uReTryuY4oUkoREYiImbxbJyNbA8Ya7Emia0QttExIBS2pUPooUbMaI6PU\n7k0iJ4tWbXRlDzp29A6iI6JEqQH0zZs4PGyGx3zeQstr0iiC8tg9dGTRi5HnrSOiJIoWLh/J1EzQ\nBwcN+uSkWYNarVquo4jqmuy38QYDXgOTkeetQ6I0iuaTyUUWdq4lFRYFZrMBtLhWiozxof74TO1x\nub5IjgFG0cwvAD5aksJsdrEk4rkmF+9x13KGdnDdKSaaxPHUd/3YY03FlXyU5110mopravo3Oq59\ntBnZgjUVdBRNJhPs7bXQUgAEPZ1erMZ4AW962ZBllxDNyAPfHIiJplGUCvroqItWClnWPOn66DgW\ntHONIdeSiwfRC0HHcTKdDqD39kCEPO+ibcDd2EI7nyhvbmc+DRaCnqcCMAEUURpFsaTC5RJHRzg+\nxvXruH69SYVFAYwsdsq6ofunHNfutdlkaKuGQ0cOLWuFgpZUKEtPmw3mc0ynrpdAKchuYiIAbNHo\npYbJ0HQ4FXQcK0Hv7+PoqEHfuIGDg2ZkMjfoyaTZMihox+2lOfKeQiZDeSGxruEH/No13LjRrLlF\nEbLsAi2ue2gQcdsyeQGfjqTCLloCLmjJR1vQdvu2H233XsFv61F0HGMyaQX8xo1mCYgIWQZjsF4P\ntPV9uJazhBPn2m9rWQLaBU3Ucb0rWqlJ37V0M0mFm02zCjQWcKJOH4PXvY29t8PXm4iOt6MXCxBh\nvW7Qsiup383aaLRH1qDr1xE94qMXC+zvX+QTWfgCsF436wqDaJdSeoNLjaM/xaSeB8ZriSKAlEqU\nQpJAtmrJppTFAotF0zyS/jBcAJiIvQ/buh8/ISa96fAvyCfjiZIoatDzeQOVHxkPgnbHEdpdk4lk\nn3KHC+9iyH5Keq1DK4U0bbkW475rO+/u0Blg/5+AXw9cN+304l/qu57NWpYd2nHbyVcopo3mdmoQ\n9F9oD6Ff2R7w+byV+/poW/B4KNpoZ8Mva6NfL2ilGrRsRlwsBrrZYLRtNzPj3cylpC9po99g0bEU\ngOm0281cAhpp6EHXfjdz6C9uo99kAz6Mdm09hvY+b9Dx7m+fE/QX9YoECVrOOnQC7tp6LOBetE17\ndHdcp8BL2uhUjo9JW8vg6gd8y8gSkKMPdTOH/vxekQhPAFdTYpO4UgpR1JxMcakWuHjpWtfD/wl7\nT46x/3QZ2diWi4auk2uuG+ugXdIB5JzXBV3eEcm/lB97kYgZ4rI3GU97Dz0NWnC+a3c+xXvle4H2\n6GOufXTcQ6e+a8eVX8OdjXSWtW5+HNp9CIlZt40buxw85lrampXqunZoOYPToXuu3fXr/Ziz/cKP\ne+rqdGUmGmjrsYA7rnUtdxWYHr2PnvZHERGIokHXO7S1HnLtd7MIMEPoSB6ViKJ+D3cB39LDvd41\n6Bpb0SAipaL+uHauvRfdF23tuvdItH3XEvDZkGva3tYdy23Xg31ssK0/td8EPB8FQLnE4aZa0iPd\nFl3597ICHg297meuZYe4dzDVbz9/3bCD5g5aeoa8dXTvnLMM5+fN9v88R1miqqTHyCGAuj1Ed0GT\nzGv86YN/1mxjtxRuNlitsFphs+mgK9+19wto21O3oCUVXjzhSsB9NDPW6y7aZofa3pPjzul0xom/\nGtN33Vq4cwe+JOAyAgUtW7Pb6MZ1u6H95vaXp7uuXUNLFugEXPLCOLq2x/30SILY1tb2AaLl2p0s\nkVTo0Fkmb0FbAR+3zOMBx6VoSXzS0D7a62ZN7/ImHKYd8G1oW4GaTiUHvnz0+fk210Lvde9OW6c7\nunZoQfRd+23dTim7uw4F4GoygCZqPtTl2knS/d27zWsiycJ37+KRgf9CaUzF3Nzr7bWZ+4P/MsDf\nvCVoBrQ9ET6AZm7Qd+/i9LTpLnaECLr20LXl1r2PcPkbctirFk0mkjEpaCl4Dn1ygrOzC3RdQ+vK\nue4lJt+1TMb9lx8XaJcE3VEDQUsi3my66KLouvYs197voDzj3bZ2rv2AC1qWZaUAbEVXtgLV7bso\nfHTUQ9fOtUuCPlreB242uHNnMOClLT9jrv1uNuxa0LLXZb3G+Xnzml3Q6/UAuqpgTAetR9p6G9pP\n/a6HC1qW4G/f3tbNhizX4+hXE/2Rjmt32uvsrHnXLWjZX+fQrugaU7a5emhc99v6Z4g+w3ctM313\ntkPQ/ta+PtofXEMNbdqvo0MBuC9pm0cqNw+VXnLnTrMXZToFgDzH2dlgASjsCKm8o9t+s/lv6pIO\nWv5+Hx1FDVq2Rpye4vZt3L170VeqStd14aWkyuNWQ+i0h9bMlZ8HT0+xWDR7UQQthwA66LLUWhd2\nhFTed0v6rlXPdfM3mUs3Be6g5dSFoG/d6riu67qD7o8T37VfcV3AS/ekJae9BO12ZXTQm40UgFrr\nUtAet/ML+Gi/7GlbpC9cO7RSyPPm6IOcP3ABl+eAqqpcwIf81u1vr/tl7yeJ/h2HdilY0LduNe9+\n3amLDrooUFVlXcsVaaV350cn8jRUcV9N9HgHLY9Zp6fNxuI8R5JcoG/dwskJzs8v0O1uVg/9DLqO\n/E+7GLOQp3kfnWWtow8+Os9RVf2R1bGsx9Hacz0X13LaS7aWbTatow8914Xnut7a1ur5eU36qV0A\nmqs2mAuts6qaSWudnDSNtFo1735lb9xnDvwXcq3lpuLKfq/K/4Nu3+DoN1hlrzgujMmratpHSyos\nCpyf4/S0mS+sVjJFyupaLk0smfvcytuk3O+mcra+ZM6NKapqIui7d5vzKeLabcs7OcGdO83zR54L\nOjdmzHXZ3h9N7XmKFLwKKLQuqyp1jx2Cls1wckhSpqju0ceiC607rv0f094e49B/j+iPWuOFMV10\nVTWHb320uF6tJClkdZ3bGtBBy//JbbTrvq8i+gyvm1VVlXTQ5+dNKszzC7RXcZu2tjWgbDd0ZV+6\nuB936ITdDVHMhTF1VcWCcAGXE7AOLc+aXsXNtXZtPRhwtC+tdBciuTvuxbUuy0hc37kDpZp91YKW\nf+8Cvtkgz9m6dty+a3+PJrXnNz7aVJXqoOUsrtbNxM4PeFFwVeV1ncvg6kEdGr3LWR1aAp5rzVVF\ngr59G0qhLC/Qrg94bW2qKrMFoPQG1CAavR0WoQBcWaVtrcyYtRSA83PEcZN5pY8CzfrdkHJjcuYC\nkO5SuP9mb1M2DaEL5kzrdVVNpUMIOs8vrkmRObKcVrcdJSvLrK4zuThXCkmbW+7gumDOtV5V1cSh\npdQFiHHnAAAgAElEQVSdnjZ/dktSPrqqNnUtecElYv+nugydCNqYVVUdS8DdoXx3TYqsFbRdb8oy\n0zqz1wVfyXVlLTcBL8u0E3C5HMaYruvNRtAb33IbXe2AThy6qg4dWtKfuBa0rMV7rtdSe4yRX764\nuuvEc30gT5kOPZtdXEvQc72Wth5xPYimdh+LPdf7cqA9igbQsiR1dta87iqKdVVlWjeD64pt7Vqk\nMGaj9aosL9CSeeUSug7ad23b+h7QJRADuTGZ1quiWMoDrrjebDCbNb+GWwMU15uN79oFvLjKuA4F\n4Moq5JgMc2bMqq7TPN+Xi/r8jgJ7RdeQMmOavmKzf+FdCLpl12ALXVVpni9Xqwu0HEiBvaxKXh9t\nNthssqJwfTS3H4cp2lz/d3V76Xx0DMTMG2OmVTXJ873VqmFtNs2dE7BnI93tYFmW5fmqqjaShduW\n/T+gTe+jE+aN1pOqSrNsT/aEjKGt601RrOv6wrXn1Lc/hv4W5v+HKAYy5kxrCfhCAi7oyeQC7d+J\nlmWbonCuc+a8By28ssfeZ99F575rY1ZlmWbZXFgOLXWoczvYZrO2bZ2Nu+6g4f2bjUXnzButz6sq\nzfOZuK4qrNdNwOXdQLubrYti5WfhnuvSfh+DvV/AXT6YAQUQOXRZJlk2c67X6ybgDu0FfGXb2u9m\nne6tPb+dkZUBOaCYU2nrskw3m6lr3EG0db0qyy2ufTRG0AUQMYvrVVWlWTYRtFR3uV1K0Fnmuz53\nbc2ce4PLd23a+605FID7VGa/kjgxJqnruCiIaCkLtbI8Ko0n+4LGCoDXYLn9Z95L/aY9O87tJ0w3\nxiR1HRUFlFpKFthsWuiylO0inOfrotiU5aauM5ePmHOP61Jwh171XEfAxJhU0ER7slAry6M+uihQ\nFD5a+mjmobe7LtroCFDME+uaiBbOtUPXtTuab4piUxTrstxUVWaHhz8486FyK0PFP/6Wy7YN5ibg\neQ6ihZvyu8vXfHSer8vSBbzh7ubavXL/W8z/2N5cNNE6sQGfSxaQpCCXDnkBN3neZP+6zowZdD2G\ndhdifxvzq+1tNhNjkqqK8pwFLa7dNWQOnee6KC66mTH9bjbo2rQr/UuZf5pIAXKnm6BBNHMPOpeh\nNxZd2KKbt11jZGp1ChwCEZAxr42J61oVxSHRtI+Wts5zFEXt2lprf3D1C0AH7bs+Bw7kvZe0dVWp\nPD8YQ1vXtbiW7G9rjz+4xto6FID71Vr2aDOnxkRaq6oyQMW8kJXx9vdYhgsAc2av6s7bfzC94eHn\no7WsUFs0VRUT1cbM++i65rrOqyory7yus7qWNcqM2cf5dNPmasC/iWhjXSeCLksDVMYsZGW8jTZ1\nXZRlVlVZVeWSB+1EuM8tepaNNysUdOOaOaprImKgMmY+iK6qvKryHtoF3I950cv+nQbbyC4dD+1c\nJyPoTP5pl7wyYzoBlz+Xba7pXVAjrkk+K2YDLu8nE6n0HlpXVVFV3YAb008HuX0B4KPHXLfaWut5\nWTauva2KuqryshTLznXO7Dq5H/Zqh4AToCwa4lrrRVXFPlpr1LWu67wsG8su4My5h3Y/dS/aPvo7\nmF8p13MJWtqaec+YeVnGnW/viGsXcEnBttw6v+5nO/pvMb+KyLlWdQ0iAyy0HkTXXg/PtM4tOhty\nrXsVV4cCcJ86t9eJJMxKxgBQMed1PSmKRL6MKF/KNsO3Tm2GOspmKA/WPbQcZI89dGlMVteTskzk\nDIt8HlbrWutS68L9uJkRsw+VP3S4/Y7i0I1rrXVZViPoSuvSo8t6Vz7i2rTResh11Ak4c2nMpq4n\ncZxEUUTURdd1wx1HZ7uhlQ04GcMWnVXVJI7jIXQh75yNKeyCgB/wvmseaeuVO7LErLSWvb+l1pnt\nZs1nn43RxlTWso/OgXtzvbInTmJm0prt3pjNEFqiXbo+JnQv73dcm53RjWugMCar6zSKfHQ95HoM\nnbWPZZnes7XMrgQdSVtXlWzL2VTVANpZlh/ZHGHr3HZ03/XavgiJLVozF1pvpJsptQWdy5aQ3Vzr\ny963hQJwuW7Zm5VklsTG6Loujcm0TpVK7IVQzGxG7l3a2LmwjAr5Kb0S7b7r1mmtOxYtc0NjTF3X\npTG51klV+WjNrI2pjKlkQ568HfLWIjY2+/tov/B0FsfvAonbt87MWsvwmGidVlW8FS2vpyQbZm3X\nVS8Z9a8nO7EVN5K9IldCGyMv2/0R0ke7/dp9tKu4BIhreUXZR9fG1LLBV97IeeiO63oI3XkRcgrE\ngO64llUCpfroC9diHBgMeN3LCHoIHVk0+QGv60vR8sI5b3cz+dFD2X8L2rl2BaC55lNOsw+hxwK+\nC/oMUM61MYZZyl5a12kUxfZaPSPjjrlybW0DXrTL7aZd87SHznpoksHFDGMMIHuXZUUoJmoKALM2\nxnWzktlv637AO8NqEB0KwJX1CubvtNfpyCdAa2NKWbVUKpbLTGROPVIA1oA/Mtf2Cn7ufU2088mO\n72f+Lnvjh4/Oh9DansSRvcnNhhbvqdxHm95Hazs3Wf+fzC8jap5o5KN34659dLMjoo0W7saiTbvm\ndb4M833MLyPSbdeFrFArFXnoJi+MoP2A+2h/eHS+nfR3mb/bumbfNVEfLUcxKxdw7x2PX+yzHlra\nunP/3fcyfw+R7AkW1/eM3ljXY+jO5ZQv99BsvzZVMKdKJUR9dCvgdmNbJwvnQwGvgM7llB8FErtb\n33WzgnmiVKx1bO/a3ILOe90sby+AONed+7c/ZmuPcy1nKdLd0P2Ab7w1RjevEnTnmsVPWLQ8RGtj\nZOdxaowEvI8ebOvMc130VnQF/cZwG+j96673jtQwV8wFUUqUGNNKheNvEToFwLT7aG1no/3WErTM\n2WXMl0QpUdxDy9U37sxa6X0m1B8ePtqdHCm8F5I+2tiJs/TCe0APuvaHZdF+AeBm4sZOnMX1xAY8\nGkFX7vSA/XHoVXvjjUtGBfDkDuhiN3Qn4C4Lc891fzbq0No7D1wyl0Ty1afIHiF26OaY3njAVyOT\njC1o3Qk4s3xUx0frXlt3Ar5lftNH/wPmv0nkzq82n1dkvhRdem3dCXgfXQ/d0vvjzN9u0c2CG1Bc\nhh4LuJtk+Nlfulkf/WPM/ytR7f6mdZ1cHe1qD4YKz6f29P/5KwA/yvzNRJIKJVNPmVPmhChiVnZF\nj0euXlq1s3Dt7RDw1yIGv9j3I8zfTDS3f7myfbSPdp2p7n2YO/cWBNBbIhxD/zDzS4lK69qNzCuh\n3fDQvT66Bf1vgM8ASvtLuoDHO6D9fOQWBAbRg9+k/H1bcU3b9SDafXq+8nbj+QHXQyNzDP1RwLhi\nbw8lCDr2jultR7uAmxHXgx+M/Vjbdem39Qi6Gg+46fxlix78XMbH7TYwtmcAJ0Ayhva+O+8XAOea\n22hXeO6Ooy9cM08AvwB00P4X2PtZeBBd9h713EOAvg907gV83Wsd5/qXwxfBHpQ+ARwChR0eMyAF\nZGoWeWdbFiOvkV1r1UOtJS069tW6W8CB3VItn9sWdGxnChiaY/bzkUO7/Ri1naG8YRy97+X0XdCD\nBcBHuzdy4nrwEfWfM/81on17sL4ApsAEiHdAd/KRbqNdwLOhhx4A/y/zVxIth1xHW9H9LLwF/ZYh\n9M8xfxXRnmfk3tB+CuYe+q1D6NcwfxXR0ssdY2h/6lAP5aMx9GboeQvATzN/NdGeVyem8v3OEXTd\na+vc21XRQVfW9TuH0K9m/hqiRc91fBm6H/BBdDH+HeafYv4az/UDR5c7fAI6FIAr6OeY/weiOVAB\nSyAHJnJKyxYAeWS7OfS/PfO2ppFtMH8g5SPzMtHPeugCmI2gtxSAzK11DqFPxtGvYf4fiXL7n5rZ\nr81F94eud0D/DPNfIZr1XG9BV15dcbvixtB3xtE/zfxXiLKhgCsP3Vnf6OQjM47+pfF52auZ/ypR\n7iWFXdCdgBsvOOzNwfOtU0JB+67Tq6Dd7rI+Wlpky6epfhd4HMjs35SAxyPo2utmfsDH0NlW9O8B\njwJZL+DROLrf1n20a+vXjaN/H3jEbspYeAHfju4EHCPobHxCGQrAPep3gZv2BdfCTZG8fDSmU+9Y\nyuD0f+UdzMHIksgjFj0fQXcWuP2ksB399q3o3wNu9FzHtpv2Z7h1u49iBF0AK+AdW9EfAa7ZnXbz\nq6Dz3sJrB30OvHsr+g+AIyAD9oGFLXtb0J2ksAV9dlk3c2jnOrkM7QechtDVbuiPAodADiyviJaA\nb0GfbuW+hfklRILeB+ZewNVWtAt4H+3etWxHv4H5C4kOgMK63oIeLAAdtJuObJ/fAHgd8xcR7Xtl\nb+pVXNWe13fQ8sjlo0074HfxaaHntQC8m/lPEh0CGbAcmhiO6cS7E6ozB9+yFuHrncyfTXRg0fPe\nPAVDr5RL20toZDa62QH9duY/RbTfc32f6PXIMoivtzH/aaJ9YLMb2g2Pchwtj8ZPXIZ+gvm/JFoC\nGbAHzHuzs3tDr0dWYDrZ8M8Q7Vl0ZyaOkYXm8jL0pZMMAG9m/jNES2Bj0f5MfAxdeNeu+WjtuX7y\nMvSbmP+s57ozE+9n9no39KXzGwBvZP5zRAvPdTqE7q80dtD+HLwEzi+b30j5+fNEc2Az9BAwiHZX\nS42hZX7zrk+D6f/zXQAAPM38x4n2gXOvr3SmSH1V7UcEf3KU7ZCMRE8x/4dES2BlR4j0FX+y0Hnd\nZ7xnyc4QqsaXg/t6D/N/RLS0rsfQ/sNHH23arndEv5v5PybaA1beCImH0C4pbEdvdsiDoncx/ydE\nC2DPcx17r3z6BeBBod9p0cveU9c9oLesvw+i/9M2OtmKLu33Xqj9iuIe0O9g/kyi+YNAu0nG23dD\nv92i971nzWgrGu2bPn201Lx37IZ+kvk/IzrrPWt25hn+EhA9IHQoAPeiX2d+lOj/Z+89oy1Lrvu+\n/64Tbnyxu2e6Z4aiaZlytmSJtmVbzNG2gpcomrQlSssfbMtiAEDqiyVTjCIpmREUZVGUzSSISbRF\nkGIw8gAYhMkzyKBIiAQRBh1euPeeWFX+sE/V3efUOffd+7o54AB9112zGoOe93v/Xbv2rrCriltr\n3p61DU0CymCy5tdkd2qq91l7nWgPmLd7iGoviPuHR1R7MRHtEPz2XdDvtfYG0VygUzEc/gNFv8fa\nG0L1KEDLqrtIvDMTolc7jozebe1DRPP2ksgGtBoYl/E8b1f0wyIQj/rQfsVvCO3nee/cBf0uax8R\n0dBPc6mNrt0RxRAtDb4T+nlrH3GqN6Nt28dC9BJ4fEf0ZxCdBAbfFc0h+Ild0M9Z+0eITtoGvxx6\nATz5aRP9PzkJAMDHrSWiQ5cDwrlq51ME9RscB5/evak+5tDzIC6g/RJp1Dc48t3ymd3RH7WWiI6A\nmUg/fiRuXHuojegl8Oyl0KpPNe2CXgDP7Y7+iLUR0cEwmoS1e9EcES6B/n1rE6J9twa1E9oI1c/v\njv6wtWk76ca7o8+Bd10KPRJJ9xJoXn559+7o37N27EY5l0afAu/dHf271k5E5vMz7J3Qd4D3fzpF\n/09aAoA79EtESuSAdOAvZ+1hcrlF/P0loq8c+Dsd9NihE7dcG7VLZf4g0JHIARLto3CILi4V+tfT\nJoGWBk9cWIwHRqM8L74btHboWOQAj46DdHsP0VWA9twOOtyZKC6VddbTVodOAtXxHzC6uAt0fqmE\n5z+5Q6ci6W6D5sX3zehfJvoLw38hE+gZkLbbOtqIzi/Ktf+C6L/9VMwN8ScXb4Wn8o5Z78ffvlAB\n7+trhseIcjeX53adA68myt3R9hJ4Wfs/9OhMVGeGQQEXod9KVAi0AWZbo3O3WbcBzVPXXvRbiAq3\njACxiJk5dDWMTsWecCJyT2dvoBoYE12ILoGXD6BHYovyEug3E5UBmus6Fm4b+UJ0KjJuJF5z24x+\n1B1mVMIrvOoL0RMRlTppz6NL4AM7ohduQ3UIPXZLjpdDv4moDtBFW/UrNqJHA8l+V/QU+HWiwqku\n7xrNQ7oP9qHfSMSHbxg9E+hzZ/xXvPRTQvyH4ZfwVwAR9e8C3AJy4OZA/FXAFDhwPVkWEvjDNefA\njxDdBgrgu8XP8WhF1CkX8e6eAbeG0TPgSKwsd9BLh74FFMD37IheAbcH4m8MzIHjPjTXFC6BM+CV\nTvWu6A8PODej9wJ05XZlvOofJrozjI6Ixu0iGeUS3u8PoN9MlAL7YnZvxba5N/gZ8ENEJ0AOfO8A\nWpaL+DWKIfT7iF4ARsCB+0/QLpUp3IHSc+CHiO4A394XlQDERONd0O8hugmMgEMXwhCcf/Sqf5Do\n5N6h3010E5gAR31of1RwAZwBP0B0OoDmSeekPRLfjH6e6LZDJ8IntTin4lV/P9HZMDoWJQByo3EI\n/RzRbWAGHG9Es+rvIzoDvuOlnAbiP1S/jbX2da+j3mXN8F8+QQTgKjAhSoDYZQ/jDrvzrU8TVyDM\nQ7BbwMuIfjj4gWaXVnycSAHXgDFRCkQC3bxV7Y4CjcX3FvCNRK+8O/Q7iWLggYvQmeBOgJv3FM0G\n76CrPtUb0HoX9DuIUuA6MH7R0W8nGgE3AnRzp4JDj9v07yL6OPAjAajeET0GHgJGRCmg+tB5oPo7\niV64a/TbiKbAw061RG8w+HcQfSJA2x3j42NEM4Fu7g8P2rrj4d9OdPNeoOfAZwAjIr5IYxv0txHd\nBP7BSzMNxC/FX/p3iG4De8CeUhOikbtzEe5mzebaP2Nyd+9CJHY4FfDNRB8DXrV7m33QFZztKTUl\nGikV96ELY/yVD7HgKuCbiD5+KfQHiBbAITB36MRde+vRfOFt2qc6Al5B9MKl0O8jWgGHbYN7NN/y\nyBft5n2qI+DlRC8A/2x39HuJMuDYqU4H0IW1Q6pfRvSJS6HfTVQCV4G5UhOlRkSxUspFluaCyQDt\nuRHwDUS3LoV+F1EFXCWaE3XQxrc133VqbRL4WAR8PdEt4Gd3Rz9PVAMPEM2JxhvRuUBL4V9HdPtS\n6OeIDPCgU50OoIs+1fwL/A2i28DP7Y5+lsgC14lmDp0otR5kWFu7e9pT4d7y+9eJ7gA//1JLAy+9\nBPBuIgtcIdqPonkUpXGMKAK/eWstjImMSbXWWudaR8bw44idi0H4+xeIfnmn8j4iAFeIDqJoHkVJ\nHDdPXAXoROvYGH4JAH2v+v15olfvVGNHREJ1D1rrVOuRMYVAh/fPXAL9HFEEXGV0HMdRFKJHWo+0\nzo2RBrfBrcK7op8liiWa27oPnRgjDY7gBv8/R/Qru6CfIUqAq0rtKzUbRldtNPW9FLQr+mmiEXBN\nqT2l5nEctdHKmNih2eDKWqna3gX6KaIxcKTUfhTNomhXtFT9Z4l+dRf0k0QT4ECpvSiaR5EaRjcG\nD1Try6KfIJoCB6w6jhV7OJFEQ+tS6/heq76fAHYensTAXKmjOJ6nKUYjjEbgR+DQPLmHqkJVRWU5\nq2tV12SMNYbXhXRwAvPLiP6/7RrsWaIU2FPqcDO6LKOqYjSMgTHW2t5bB76EaMvLRp4hGjv0zKP9\ng8YCHVdVXFWkNZxq06f6i4i2vOX8aaIJsKfUUZJMGZ2mQ+hZVSmB7r3e7guI3rgd+ikupVfq0KPZ\n4BJdlqiqNVrr5pEDcaruEugniebAfhQdxvFkIzopy7iuSaA7dzoVO6KfINoD9qPoKI7HveiqYoMn\nVRXVtVfdcTN/18LnE71pa9V7TvXY+5h8vNq1NaOprmHM+lrvu2vrPeAgig6TZCRV8wSA0WzwAG36\nbrLa3sOfItonOlDqQnRaVVFVKaBXte/XX0z0updODngpJYB3cTGfUleSZDqZYDrFfI7pFOMx4rh5\nA7ookOfIMmQZimICmLrWgDamuQYdmAAFMAcOgRvA5xFdeJb4eaIRMFPqOE2n4zFmM8xm/ejVit+/\nZrRfmpcdg9EPbYd+lmgMzKPoOEkmjGbVo1ELzZLzHEpNypLfYuRr0EfuhsipQz8MfC7RhWeJnyGa\nAvMoupIk48lkrVqi89wbnIgmVTWkeg84Ah7eTvVTXNMdRVfSdNQxeBSBH7gXqhs0oLWWqicC/dB2\n0ZDj4DyKjtN01FEdoqOIimJSlhLtVc+AHDgCbgBfSPSGi9BPEO071emF6CxTZcloo7W/CHrcNvj1\n7aLh40QHwH4UXUnThNHzOSaTFtr3rDxXvnMZI1X7znUEPLDdKOcJRsfxlTSNpWoeZ3DOE20t0d7N\nWPXUlScstxvbPUm0T8Sq445qpRq09/A8j4jGVdVBs2pu62NgAXwF0W+8RHLASykBEDDhoeh0iv19\nHB7i8BD7+5hOGx8tCiyXWCxwduYnjyNeriXiC3K5GG7kAuI+cLxF51SMTtMuejJBHENrFAVWK5yf\nr0dM1o6sraxNjGF04tAThz7aYryQONUTRh8d4fAQe3sttFTt3mTnFWqveuTQM2AfOAS+lOg1G9Ej\nhx7PZi3VnPY8+vwc5+dscAIagxtT8eK4MPgMOABOgS8n2nCt5nuIJsAkig7TdDSd4uCgQbPqKILW\nyPMWGiBn8MoYb+3U7dQx+gT4r4l+bRj9PNEMGEfRUZqOWPXREQ4ONqOVtSMOB8YkbdUSvXnJ8Rmi\nOTCJoqM0TWezlmpOe5zpFwucn/tVOCXdTKj26MOLbnPjed4+MI2io9Eo8aoPDzGfr9GB6ojbGqi0\n9sX+I2Hwwy2uz+N0O42iozSNWbU3OOceRkvVQMSqgUTrxFk7baPPt5hs7btRXTyfrw3OqomgNbKs\nUc2LQtbGvnM5ayftznU08FjF/QRwV5+nifaJ5nG8N5lgfx9Xr+KBB3DtGo6OMJ0ijlHXWC5xdoY7\nd5rpmzHQOjYmsTbmr6sGS5y7cCAuL0IfEM3jeD4et9CHh5jNEEWoKqxWOD1tBg7W8uJPbAx3y8ih\nkx3RzxDtE+0lyWwywcFBC81pr6qwXOL0tKM6MSYxplf1yKHri2YejJ5yCGb01as96DRdq3b7H7G1\nEZEULtG3N6JrYE+p/Tiesupr19boyQRKrdFscFbN1mbVRCw8aaMPLrrl0QIjpQ7ieMKqPfrgANMp\niBr0yUlHdWpM4dAd1ePt0BEwVuogScbTKQ4Pce1a8z04wGTSoBeLlsG1btqaGzpQ7dGbM27CqpNk\nxGjf1h5dlmvVbhcExqRaF8bweztStR9g7V00Eh8BY6X20zT1qj2ao3BZYrFoGdyrNoaff+lVPb9o\niDMBRkrtp2kym7XQPMRh9Pk5Tk+RJC3Vvq2F6nQX9P0EsNvnbUSHQBpFe2mK2QzHx7h+HQ8/jOvX\nceUKZjMohbLE2Rlu3YJS0JoXK1FVqOtIa34dWwHKPUHjm43LuYbc9K1EVxg9GmE+70EToShwdobx\nuEG7pVJUVRxFyhgOhVyx0AkNk2FfeQvRVa86RHM8YjSHRZ6xetVKRcYoImWtL5PwaC7gG5qhv9Wj\nR6OuwY+PG3SeN6qJ1uiyRF3HWkvVkVA9coW5Q1OfxzoGv3KlheZ4lOc4PV0P07zqqop45z9Q7QfF\nGxaI30Z0hWgURXvjcRd9dNRCc+LxaKeaDT6kOh+ea76D6IhoFEX7oxH29tboBx9sVAPIsgbtVVcV\nqorYw3n73ZXE+IA4cssyQyvy7yQ6IhqzakbfuNGgWbW1yPN19BfuTVUVax1Zq7SWJTFeNT/CMbTy\n9jjRIdE4jvdY9dWrLfR4DGuRZTg5CVUrr7rd0LHI99WwwZ8gOiSa8Kiugz487KJ5M8CpVr6tXUPz\nVw41auBLiH78tyf3E8A9+KRAQjSOohG31vExHnwQDz+Mhx/GtWuYzZru4cdoWYbVqlmOj6JIKaWU\nMobapXIydU+Ghwkx0TiOU/ZRib56tUGvVj3oJEEUKSKuoSYislbS/bx1OoCeAYlSkzhOQtVXr2I6\nbdAcHcqyma5K1fwGr4uGKvBUPYyOlZrEccyTng6ag8IQuiyVUqHqjsFnA+gpkCg1jeOI0RwKH3kE\nDz2EK1f60auVX5GPBFq1Db4NOiaaxrHqRXNQWC6bP5Rl09BCNfWplhloPuxmCdE0ScATXInmBGAM\nFosedBwjinh8Q26IQ31uNoQes2qJvnFjjR6PoTWWS4xGvWilFGnd2FwYPN4OzW0NnupJNCcArbFY\nNGheZV0ukaaN6sbixJKp7eEjF4sHVSvVqOYJrkSPRg06TWFMswPRUc02F9ZWAp26J9DvJ4B78EmA\nSKlJkoCHZjxLffBB3LjRhELumQDyHOfnzTYOL8crd4qFyBdv+Ttn/GhF923dvI7oAUazj87nODrq\norln9qKjiBoXJTgf9Z6qBDqcob+G6HpH9dERrl1bo31Q4AFaqJp3QQLVSkxERn1Tn9cRPSjRe3sN\n+vp13LjRRGHuHkNo9/GqJd2rDqc+byC65tGTSYP2BucorDXOz2FMs+kymTQRIY4RRcTVe23VnXHx\nqG/q8yaiqyHaG9yHwrOzBs0TL18n41ULsRBRyQfEcOrzKKOjaBA9GqGuMR73oOO4aev2blnoZqO+\n4fCbia500MfHDZqnXIw+O4PWa3TQ1r1cjx73zT/eSnRMFCk1SVNMp2v09esNOk1R100slmhZA+26\ntuxfnTQQTvgeIzpidJLAb6159NER0hRV1Whn9HgctrWMKhQMNfT9BHCvPoqIlErjGKNR4yv7+zg4\naPZtOB4BzTjFt5OvIyYCkSzG7/ird9NwgVIRKYnmzSL/ZTSnH4lWyqNtG92hRwPoqURzGQyrPjxs\n0OMxuNKUe0UHrRSfhQ+5EIFY96EngCKKlEo5AbDBpeoOOkl6VA9L9nFh0jcua9CsOjT4aISqWg+H\nOQJyzfhGa+MiNLd1HEUjqVoanNF+TOqzTkc1kbW2Fx0No4ko9gbntmbfZjTHI63Xbd0Ogg03QHcM\nPuubWyuiRKlEov2GP6PLEnXdQou2tu6LAdVD6AQgIImiuKPaC0+SFprb2h/6aTc3Ak9Tw/2az4+Q\nzdgAACAASURBVDanURSlaYPmeOJVJwmKogftVQucDVKvR78EQutLZRM4UiqOIiQJfK1uxx39PULW\nop3w5UkNf1JGNqEfoH1++zKiyKPjeBDthyEXoU2ba8UVtQnwxb1oorVqWYZ/F6olIu67gTUCQBQp\nFW0wuFfN0AG0DVSjbfAedySKlFIbDO5Hux4qtIdQ+ecNqj0arFpyew3e+R2GVcvR1lZoedTDh56O\nmwXojmNLOm2jumNwie642YBq09fWQ+hfIeqivcFlwA0vBwvautfH7DD6l3novtngHOiDJvb/0xBt\nUO3d7H4CuDcfyxMudkRuGC4G4AJhUZ6MovC7oNAaxoBPcovXP3TQbH7uNh1ANwsL/iCo3xESNcK8\nEByiuR5/qJ9EfdHwF/mqAyISo8sWuqM6RLvqbNOn2jjVTP9y0c1+yY1uGoP7niDOfDVE/kqDG9Oo\nHoBKg7PqLxPof+FufVlbu2Nwr7qDdtaGtXxZjRmQbMXSxJcI9KuJuFeT5Ho3423ejpsVRYOWbT2g\n2rRVf5FA/6obv7fQvK++2cMZzardozpmwObezb5AoH/Nq/YNHXYud+agx+DGMFq3nVy3A6I3uBxd\nxfz/dnqWdDN5tGUAXTubm+G2joJxxtglj7Vq39Ye3etm3Lmcm3XaWve19f0loHvz0S7PK++aXJV8\ndgaiZoJ8dobTU5ydYbnkU2DeXap259RBMlB9vvL/Ej3IaCINRD4W8IYno3mWyujz8wYtPJVzj//6\njuq/1IdOnUu1VHMMYjSAOF6rZjSnAZcDKofulawHVCfuVL0bZbkOKdFR1FXtM5DW1piahYtfoN7C\n4DH/Yrye4OpZG4Nz+aO1Dfr0tIV2bW1dW9fiRK5uR0a/PJ22Jz1GzpA66LOzNfrkpEG7E39scCPQ\noWrTHmeM2kMw49xsEK0UimKtuo3WbXRobSPcbNxer/Bu1tQ48qlXjzamQXdUu7bW1lZ8JKrPt3V7\nnDHuVS3dTLa11lCqqT7qoOsa3seGexaEweVGF3k3k23NO8yMrusGfecOTk+xWLTQWleuc/X2LCP2\nA+4ngHuWAGqg4ks5uKnOznD7dtNOfAjg/By3b+P2bZyeypBUal0awwc3+Nhe3f6a9gZOpyC9Oe9n\nbcTHcDpoLodfLHDr1hrNOaCuC4HuQGX3UG66Gkrms0Ujjz49bWpes6xBn5+v0YuFTz+FMZtVo71j\n1qMaKI1JGc1F91zzulo1aLaD7yRStbUh0ffSzlKprMGXqhN/+Mijs6yp92XVd+7g7AyLhe+cDTqQ\n7KNDZ2tUon1b18bEEs31XatVq9SY0SLpFsZUIumG3w1or1obE/lzT4zmnS2OwgPotYcPGFy+gTWk\n2hijZFtzkdVisUbfvNlCVxUb3Lt3r5P750U7quUz1E30l2jeVPOlxh20M7hv63oA3Wvw5glSa2uf\n83xbM9pXOZ+e9qJbPavP7CRemLifAO7BpwQqYwqtJzxG4NDjh8B8XJCb8NYtnJw044WiQF3nWhd8\nTaa7LcR/fWuh/Ui0dBRu40LrMZd4SvTp6Rp9ctJFV1WudeOmzlEqcWlJJXAdd/GX2DB6JFXzOFQe\nxTo5we3bDTrLUBSWVQt0HWjvlCR1c60zeNqL9kexvGpOAEVhheqyT3W9Ec2/bWltoXXCFYceXRRr\nNJ8M4mjIA7SyNNLgIg3ILzaqLh067qDLsjlp4Q8l+bbOMhSFlm7WzkD+n2jXBfWoNqao66kcZLBq\nib5zp4UuS11VOVs7UO3pnWqonkxvbaH1xIdgPmBRFM3RFj5+HLR1Ld0s4EoPDw3uf7fSmKyuu+g8\nX5f5StVunFG3R1dhp+54eDSAzut6HKLH4wZ9ft6gxRCnukh1HUSS+wngrhOAtYW1mdZ7ZRnxQDhJ\nmpI47h58aJvHTScnODvjKLyqqkzrwph15xSXRpXuIK4MxP7Dfye2tjAmq+u9olDsKHHcoP3Jryxr\nTgyKBLCsqlzr3Fqffvy3Nx6hjW7eMzAmq+t5Wfaj67oX7VWz3SS0FGgMq46sza1d1fW8KMijuRqP\n+8kAelnXuTFrg7dVlxtPPq8vDjKG0U2OYTQX4DOaC0A9OstQFKu6blQLXEd1b0PD/WKRQ894SHhy\n0iR4rjiSaF6XcLln5XKPtHbn16B2DmgNboTqqVft0XwGik+be9UuCrPq3GXcDr1su9kGD19V1USi\nfbGTRJ+cyNyz4ra2trC2CFRXYraHwMn5bybW5pwAeNLDp9lZNR86Y/TZ2drgrLqqMmNy4d4d1fpC\nN2N0VY076PPz5uSXHwR4g+e5ZdViTBlaWw/42P0EcFczgNyYVV2fF8Xhctncy8GjA38mkxtssWi+\nWZYXxbKquHt4Hy3clxvMDEMLFxQ4FJ4VxSEfAwGaQSifTferUnxnyHKJLMvK0vdMRhfCS/jX0KJ2\nzQboAlBAZu1S63FRHLBqPzDpoIXqrCiWjLY2dz66WbUNVCth8P3lsrlqidH+TCbHC686z1detQsK\nRVtyGSjtUW2tR+951UXRqGY0X7onVK/KcimCgkfLP9gByT4BePSiKOaM9qr9IVhvcKd6yVGY0QIn\nVWOYXjrVmTHLuh4z2t9tdXa2Rgeqly4e5cYUgHTyMki3tq+tCyDy6DyfLRZr9HTaXIEg0c7DF20P\nL91jKdLfhriMHvE4w6medlRLNF91tViwwRdVtdLaZ9zNqnvdLG2rnkjVk0mD5n0vb3Cp2hif+crA\nyV9an5dGAsit5VCYlGWUZXtcI8EzU764tXNlYJatimLpWiuzluNCLkIhvyJrg8v6/YffCiZ2FK2T\nqopXq7lH871v4ZWBWbbK82VZLut6ZUzu0BKaO0ex7RWnDpqDwqqu07KMsmzuw+5i0VSqGYOylPUS\nyzxfVpX00Vyg/S+Adum0baPHUnVZRqvVzKvm0nt/KF8YfFkUy6passHbgbhwkos2NDR4F51lUx/x\n2eAezQZfrZDnC25rrVl17lR3mnszegTA2pW1o7pOylKtVlNvcC5MlGhn8AUbXGsOhR03y4XBMYxO\nWbW1y7pOiiJSagI0qvnePUaLtrZZtigKRq+E5FC1DYSvuxUfQQA4FCZFEUXR2F+C1kE71ZYN7t0s\nMHXeRqNPdc6qgZUxaV0nRaGUGnvVfNorQJs8X+T5yrtZ0KM9fUO/ZrQCMmMWdR0XhYqiEdBMahnN\nv4kwuBEGZ9V5H7ccMPX9BHB3CYBv09Q6qmsqCgPsaa2KorkwlkOhK82siiIry1VVZXWd+aDgIq/8\n1oGXyJnjghMAsLI2MSaqKiLSEs0+2kavyjLjvqF17kKhhBYB2leP+c/SHRdKHBpExto9rSlElyXK\nsizLRnVVZc5Hszaav7pdKt5RvXTVGikb3KuuayqKpkqa0a4qtCxLVi3R+Ua03YheWhtrHZUlEWlr\n56y6F10Uq6palWXmDT6ANkFQkOiVq8xZGZNorZzB5zwCZTdro4uOmzG3Dx0+B9SLHhkjDT6ILorC\nG7wP7QcZWaDatG8AXAEpYK1dGhOz6izbt3bGaD7c59FlibJkdKPa+Vg2rFoejAjRfGNuonVUliDa\n24jOpWrfsy4yeC86Aay1I2ul6mkHLS71ykW/zjd6+FDWuZ8A7uqzApS1sbWqrgFo3rOqqlEcx0op\nIgtorSuty7ou6jrnf7pBWc5zCNEx+BuGYOkoLwAz3kGyNjKG6toCNaPLco22Vhsj0XldFxItiENo\n3V6Xv+1OJETWxsaourZO9XgAnVdVI1nrwqEzR5e/Q3hISqJPXO6JWbXWtixra4u6npRlGsdxFCl+\nhNKYqq4L92V0R7Xn5gJthGo5Wz916Ea11qYsK2NyrSdF0UGXdb02uNaNwUWm7zT3heixVO3aOmeD\nR1EcRcQvQRpTtdGNwY3piM1E7ul8JfoMGAEWSBzaAJW1ORs8QK8NXtcsuTCm08T85yJwb91eozj3\naKCluq7HbHClGrTWldaF7Fwsua+5wzE407M2OvWqtebSzMrtynq0sVZrXXLn4k01t8nEITgLnLwI\n0rxu38987mqdU2uV1vyIW21MNoSuqlx6OO9Huv41pNrcTwD3NgFwXIAxpq65NmZVVUkU8auh1jVY\nxQHRGK6DLMTiTwasgJVrtjroG3XbR/++td9HxP6hHLreiOaCvNLtghZimJCJX0AHL8lpp5E/32Xt\n97lTM6xa13Vlba71qKpSvgaLfwgXRA+jPZf/oINnGuv2pe3fbu3380lJd/7A8CvHWi/rOlVqCM0l\nmKHBvWoT5DwNyGuIvtXaH3DV2XzqQgO1MYUxqyhKAnTT1n4t2JgC6KiW6E5by2uIvsWh16o5Cms9\nqqoeNFubhQfoULVpDzLkNUR/29ofJGoKgp3qS6OzNtoEquWtOB8Fxu6giQIkOq2qRKkmAQDaGC3Q\nTX2BMbl7JD1rC+9wGS0vBL0JjF3PUoBtezir9mhWXTl04fbVfM+SBu80NBv8rQJ926W9iN9MNUZX\nVWlMpvUoipKI75Nqo1my7FztTp0FaHP/LqB7+FlyObO13CrNq+taJ0pF7iYqa61/vtm/W126nTGZ\nAJZiDC4PylZA56qsU1c3JtF5H5oPQ3IleCXQ0lGWwErMEztPVHbuyz1zNYId1Ukv2tfDcc/sUx2i\n/czjsQE0eTTABo+Viog4HjGaz+NUrhKxHEAX7YdbdTAG92h/9s0CtdaNwZXaEh2m27Iv+ld9aN6J\naVRrzYUiaV1fiC64qiRQ3YveoJqsNU51YUxS14m70lWiK+dppdho8Wh2syrItaHBX2ntd/iD3051\nJVR7tOHOJd3bCc+DzhWiQ9XfZ+13CrQxRltbus4VE/kobKSHD6NZdb0F+u8JNKy1xtQb0d22dgaX\naW85gL6fAO7N5wyY8hE+97xXam3Kz0HwPbSywdyxlMrt0YcJoDMUrd0bqp3PC4Byhb3c/SqikbXJ\nRWhfIuZXJJjbi67FPqH/fAIgh+YXFtn5tkSHqhduO66jOkTfBMhVLhr35FNK5NHK/yiH5sM4vWhW\njb50G6JvuYzbQXNbK4HWPum227qTcUM0q84C9G2nGt7gWo+MSYgk2viQ5MrAO20tE4BE18PoO648\nkbZD187mQwZfba3ao6XqdEd01p5ew817ZFsv+9C2gzYmZQ8H/BCnefXXoflwSaet/aiug64H0Cdt\ndAWUxnC/jhx6/cwyS3aeVvQZPPdW2jjIuJ8ALvk5EYNWDoUjIOHXl8QBE+M8Sbdfo+2Ews4yiH+/\nO3ym6sesfRmRv2WF/T4FUn7uyqGtD0nuUGIvetleBvHoAghfEP0/rX05kb/Whl3fq1bDaF+R1gmF\nIZp/yfChqB+19uVEc79ksR1anq7o9Ezbhy7a6z/8+RFrXyFUc1dPt0aHBrcDbR2+wPNKa7+JyI9e\n6zY6cmXdm9FySIgB1eELPD8k0F71iB+6aqONf4ucw9aAwYfQ4Qs8P2jtNxNNXffhAMdtHfWh67ab\nSYPLxNMJwUUwtwbwA9Z+c0e1tSlRAmxADxl8NTC+KYDwGZwPAZ/lAvTl0J1kj+0GlPcTwCU/H3P7\nV9o9wTyyNuUtOzcWXg8WxEla76beUXSfj5ZABryj7+Wgj7fRJTCyNtkaLR1FB45SOXTv5+PAlUD1\nBnQtwnonFO6K/gSgXd0Ou/Ku6EwsB++KrtsGT63lwm05+bBtdG8oHEKvhtGHQOl+oDS4GkD35p6l\nKL706/71RvRNhw4NviU6EyvRVgxIfbssh9EHQjUbfAhdtz28Ewp70cUw+pb7O9oZfAith9tahmCI\nSQ//hr3P8/6Stf8j0b44wcsGj7dDdwyOYM+Z0ef3E8C9+vyCtV9DNBduN3Yv3vGDcNReWpHxSAaF\nWhQmSx/N+wbC/Pk5a/97orn4m2MgBeIt0NJRdB+af7ehF1N/VqBLd3ZmCC2TWdXumZdAv8ra/4Fo\n5nrmdAt0mPZWohAiRA+9mPpPrf3LRDPxN7mtt0FLg3fQchnktQPon2mjm7EwXx/fhx5q614057zX\nDaB/2tq/QjSVuccZfBu0N7gdRr9+AP1T1n4tUS4MLtuaBtAyCvvCtiH0GwbQP2nt1wrV3uAb0GFb\ny5wq/yb/v28cQP+EtX9VqJ7siPYGD9F+kPGotb/zO9P7CeDefH7O2r9IxGVec2DsGiwSF12Fi56y\ntcxAaxUX5eqftfYvEvFO5ozHKRvRYSjsoLXw0bON6A8Cn+k2Uecu90g0glFPp3t0zpp5b84vQn8I\nuOHq6nJncL7RXsYjOxwKe9Fs8NON6N8FHnSqvcG3RPty7F50DpxsRH8YuObQeZ/Bbd+4XoZCXBb9\n+8BVZ/DZFuiwrTegb21EfwQ4doWM041o3TcDyIJLtOTQ6oWN6I8CR66MciZHV7ujZdX/5lGdRHdU\nD6FrMVfwBh9CZ8NDq/sJ4PKf3wOuuI2mqRwYtkNh7zAc7daSo9El8OhFrfX7zk33dkTn7VtQOugF\n8OaN6Ces/dNER87X/Ug8CtC9aS9Ea6H6LRvRj1n7XxAdCNXrMekAWk6QN6AX7bK88PNma/9LogMg\nB/bc+/XJMLoTCjegz4G3bUS/ydo/Q7Tv0FMxMLwbNA8y3r4R/QZrP5doT6gO0Rsy7mb04xvRr7P2\n8xx6vh1aXnRBbctYMRA+A57eiH6tQEvVURsdZtwOWo4Jqi2GVgBeY+3nE80D1UNo2dYhWhr85KUT\nVF9KCeBxa/9DogNgKXwlbjdYGIUrMU7vzdVv2iJXv8Pa/4hoH1gKX+ExaWe2uD16tUXiAfB2a/84\n0Z5A+9GZRHcSwD1BP2btn9gF7e/hogDtyxBXF+U8/rzV2v+YaO7Q441o3zPvCfot1v5JoplAj0Sy\nvxz6wnTrM59Hy6lPt9yg7WZDaJ/p37oF+lFr/xTRDJgLg29GF+4qdeoLlzuhP4do6lT3osMEsBm9\nCIqbh/L95xCdA3vO4M2KXx/at/UGdAEsLsr09xPA5T/PW/uZRPvAWdtNucFsMOIjEQcpWPzJtnNQ\n/jxn7b9BtAfM224aov3FkxItd6h2RT9r7WcRzUXnlPOPbdDWXf7O6Me2Rj9j7b/p0F51FKDlHby+\n84S/2+qiAbj8PP3JQz9l7R8lmrm40Jn6hGkvEtcdd9CceN6+C/rfIjp16M7UJ8w99xD9pLWfTTQN\nprm96Fpc9N+LXg5UVQzNdD9bqB5tje4d3yyAd+6C/mNEp8B+e4bdQfurs9Xw0IoTz+Mvnej/0ksA\nAP61tVOiI4BHK7LBZHwn9y9VX67miPDEjk31IWvnRAciJCU7on303xX9O9buEe3fNXoFPLkj+ret\n3Rfo0YuLPhBJdwitxLcXvQSe2hH9r6w9JJq3F4I66FpI7kVzHHx6R/RvWXvUTj/hmHQb9AJ4Zkf0\nB609dmipmtrbVxvQHILPgWd3R18R6WcDOhoY1flVvud2RH/AoTkHpJdFnwHPv6Si/0syAQBYWQsg\nIZqKEbF3x1jMH6NggVI7B33fpZpq4dAzEYhDdNTuGxJ9CnzgUuhzawGkDj1qL4lciC6BU+CDl0Kf\nDaOV4G5A3wQ+dCn0qUPP3bA03hH9xGX75Im1AEZC9YuGvmMtEaXA3EXDDjruS7cQwejJy6JvB+ik\n/arXHxz6lrVENHLodDu0n90Wu6f5IfRIzD+ids+Sj+pYccPSUy+10P+HMQE8SoTX9vz7Hyf6nwL7\nVtYS0ZnbJBw5j+k4imo7aA68v6+pHiUqxESvEmusQ+jTYXTUfgJpM/pNREV7ddV/Q3RpLRHxlW28\nRrwB7ftGNpB13khUis2Dejv0VFRhJS4ZRMHuGaNXA1nnDUSVmNTLNdb/eQB9R6B5TWYIbZzqDei6\n3dxD6KIPnfQlAIleAb/Vh349UT3gZh20tRaARKcDHt5BL4F/tTWat4suRPu23oxeAL/dh34dkQ6s\nzar/l2H0ZGs0L/v8zgC67vPwzWhp8Pgi9Bnwr1+a0f8PSwJ4koiv6BsPnJ8+BP4vojtACfwtYWvr\nH3omGoutQtlafhK3Aj4atNMTRAsgASbu7k9ZrZgDyy3QkyAudNBL4GMB+nGiJZAAPI/poLnA+Z84\n9N++LPoceKEPvQBSgCf7IXq5HXosOmeI7g1D7yRaAjzUitrjZW/wHyc62YiWJUlxuyaKs05vGHoH\n0SpA123V/5jodDu0zD0Xot9OxE8O7F2ELoD/vQ+tBtp6S/QY2HetIwslGf1jTnWIJqKVmArshH4b\nEZfSHrTRpVD9j4jOhtFZ+0hEiK4G4v5jREUbrYWbZcDiIvTqsuj7CWCHz7NE58A+8BAv5ROd972j\n8IBb8T8FvpvoDvB/9GVv31VGrlueD7fQM0RcTeTR/modWfDrt15PgL9LdAf4vnuHPuQ44m8ftFbm\nnsypPgG+i+hkIzoiSrdAP02UDaD9UDRvq/5OotN7gX6KiO15tBE9E6q/g+gU+P6L0LFYIhsaYZTA\nHnA8gC4C1d9OdLYRHTvV1i0M9u8xEtXAHLjKCxrDaFZ9B/g2ovMAbS6F1gHa323gzy6shOpvJVq0\n0bb987dEP05kgH3gGpAQKTfI8Gipeg+4A/wdogXwA8PohK9quAj9TiIAB5yxBLpjcF/vdAf4FqLl\nvUDfTwC7fd5BNAMeIZoQjfjyKaD3Er0DsdqQACnwN4luAT/R1xhmm7JOgU7X6OaiFb5cjK/9S8XA\nh9HfRHTn7tDzAXTtr1SzdiSGe171K4hOBtB6C/Q7iWbAFaLxMLqwdtRWHQMp8HKiE+AnL4X+baKb\nHInaaD5qXwuDj8RCh1f9MqLTy6I/SHQCzIFrzuCRuOFSB+iOm30j0SnwU32U+iL0+4m4Vm3uVIdo\n39Yd9C3g64nOL4t+ny9t7EW729x6Vd8Evo7oRwcQF6LfQ7QC9pxqvlRuPbQS1xqOgs51E/gbRP9w\nAFFdhH43UQYcONUhurnNrc/NbgJ/negfXRZ9PwHs9nkvUQlcJdpXaqrUhO+3VxyOem7vmAerb/z5\nKqJf3LFt3kNUAdeI9pSaKTWWaGthLfjacb6V0Fp/EB/tJ8UvgX43kQauOdWDaGMKa2Nr/c0H8pjl\n5dDvIjJt1dRGW/ecQNJGo43+S0T/fEf080TWq46isVLELy4x2hjrblpntOpTjUuhnyMip3obNKtW\nwc+5BPpZIgU8QDRXahZFY6UwgM6tjfra2gIfBb6S6Jd2RD9DFAEPeNX8ZJ5AG2NkW6u2aoZ9PdFH\ngV3RTxMlTvUGdBG4mWzrryP62O7op4hSoXq0ER0NePj/SvRx4P/51A33fygSwPNEEXCk1GEU7SUJ\nJUnz2t9wApgQ8aysc59wBfw5ol/ZvpafKAaOlTqIon3mSjS/P1fXaV0ndR1rrYwhYxgd3gry3xD9\ny+1r+YkSh95jrn/PMkBHWitj4NCdg74V8F8R/fr2tfxEI+DQo9O0efeO0VpDa6rrUVWlWkdOtW2r\n9vSvIPqN7Wv5icbAvlIHcTyP4w3oROtYa36hKVTN3y8n+s3tC+q5sE+pgzieybbmoMDoqho5g5Mx\nEOjOBQA7oZ8kmm1G1zXV9Ui0Nd833rl4gNFfRrT9vQJPEM2BA6UO4njKbR3HDdpadjNV1+M2GtZ2\n3m+pdkc/STQH9qPoIIqm0s0G0GxwO+DhO6GfIpoBB1F0EEUT5l6EJne9XecKzxr4UqLXfNrkgPjF\nj/4JMFPqOElmoxEmE0wmzVPjSsFa4CPhfzVWip+MkIdd94ACuAF8EdHrt2iwZ7nMS6njJJkyejrF\naIQ0bRylrlEU/KWynJQl6ppfYvILiPLw/UPAFxC9cQv0M0RjYC+KjuN4Mh63VIfoophWFeraCHTn\n3P/DwOcRbXOa92murY6ioySZdAzO6KpqHr/OcypLRveq5vP6DwOfS7TNkVrulntRdJwkY2nwDjrP\nURSqLKdV1XD7VOfAQ8CfIdrmSO2TRHsOPfIG76CdwZVXrbVcLPboYyDbWvUTRPvAfhQdJ0kq21o+\naOzR3NZaS3QdoLds6yeJ9oGDKDpK03Q0wnTaqPZoYfCIDa610VqL/aeyfdPOlh7+FNE+0b5Sx2ma\nSINLtFPN6A2qeWfiC4nesB16j+ggio6TJO60NQ+tArSta2NMR/VMoL+Y6HWfHjkgfvF5E6WO03Q2\nmWA+x/4+9vebuMAPMeO58L8aKeUfPEmBETB2dTsHwIPA5xNtvtHhvUQpMFXqOE2nkwn29rC/j709\nzGZNAtAaRYHVCssllkusVgDGQF3XfvWQ0SOBvr5F53wX0RiYRtFxkkym05Zqj87zNVopEI0BXdeh\n6qlD39gC/RzRBJhG0VGaTqTqXnQcY7WS6GrA4Ne3MPgzXD4fRcdpOp5OW2iOwhwHWTKrBsbyTYUA\nfQhc3yIuPE00d+hRB52mAMDPfwuDE6P50SsgtXYElM7gc+AQeGCLuMAheB5Fx6NRKtGTSRe9WLC1\niWhUlrVDd9qa0Ve2GJY+IdBJaHBGZ1lXNcdfYyogcTtPbHBGn20x+3mcT0dG0XGaJrNZg57P1+iq\n6hhccefqUz1xlQJnW8x0Hyc65Ew/GsUdg0u0dzMiRuu6bp76Ep16KtA7LS3cTwDbrsDsKXWQJLPJ\nBAcHOD7G1as4OsLeXpMAyrL3P0yjqLQ2Nia21m/Gpq7Z+GaIzXPGGmD0dDpt0Feu4PgYe3tNKCxL\nLJc4PUWa+sVxMia1tnJovzfo++c+cL6Fm46VOozjCaOvXMGVK2vV1jboszOcnPgVIWVMakxHNdMl\n+s8TvXoYrRjNiUei5/MWuq1aGZMYk1ibaC13RL3qg+Eb3teFEw49nk5xeLhu6/kcaQprm+gvVVsb\nWZtaW7YlJ22DX4hOHXo0m3VVe/RigbOztWpjIpbMX7HnLw2+ugg9AcZKHaRpyqo9mscZHn16up7y\nWhsbk1pbWttpaGnw7CL0DBhH0SGHYI8+PMR8jiSBtcjzRjWjAVgbe8lt1RKdX7S9NJfoCQY/ggAA\nIABJREFUo6M1ejZDksCYlmq3LBNb23j4gOpD4OMXTaz3HDruqPboPtWJ8/CYSNJHYqjxwv0loHv7\neQfREdE4ig5GI+zt4coVXL+OGzdw7Rr295t4lPX7eRJFsTH8JEhkLRdfJyIHTAdefvDVLw16PG6h\nr17FwUHTM7MMp6cYjRBFsJYXalHXidYREb9Rx+hY9BM+jbXYPEIhmkTRPqOvXsX167h+fa3aGKxW\nOD3FeNxEBEZrnWgduzfqYoeWnjrZGA2fIDokmsbxXi86TaH1WrVSfh+iUW0Mv44kVXuDjzcODJ8k\nOiCaxvF8PMb+/hp99eoazao58RsjDd60dR96Ckw2op8iOiCaxfFsMsH+Pq5dW6M52TP65KSrWutE\n60ipDtobnNEbxhlPE+0zejzGwUEXnSTQGstlC+1Ux/zecqBaojdMAp4h2ieax/G0o/rKlQZd12vV\nfiXKt7VAx6JzjR36S4iGHlGogSnRXhxPeFTXQccx6rpRzSMtYfBY65jfGW0b3KOnG9EEjJSax/GY\n0Q88sEbP52v0nTvN9EuqNiZmDxfW7hj802Eh6MVLAFM+0J8kxKPRa9fw0EP4jM/Agw/i8LDpmYv+\nWEruVW7/9WdwfCCuhzcDJkCi1DxJ4H3UozkBMHoyWa8F5XmzNh1FvFfmiyWUOx3u0Xp4XWICpIzm\nIeG1a3j4YTzySIPmnunRvCrC6LKUaBKqfUCcAGZ4lXatOkTv7zfo83OMxy00L5X6HcK26sihx4AZ\nUM3Fpo1qHpd59AMP4OCg6ZkhOs9RllFVKaV6VfuUbwY659uIDlh1mjaqH3hgjd7fRxyjqlpo19Ao\ny4gNTkQDbZ0O54C3EB0DSRTN07RRLdEcCqsKZ2cNmhemneq4rpXWimjIzVj1nyX61QD9KNE1iT46\n6qKjqEGPRs2qiG/rsoyqKuLnfx2642YpMPSsST/6kUfw8MO4dq1Bl+UQOlZKKaVEJVJo8CH0mxmt\n1N5ohPm8i57PGzTPbkPVdd2gnfDQzfT9GcC9+ryV6Jgo4vIAvxxx/Toeegg3buDwEEmCqsLpwEsh\nUURKERGIyL3XQ8JjEneuNfw8RnRMFCs1ZR89OGgGpB7NPZPRfl2CN5HiGEqR/zi07Ccb0G8jOiKK\no2g6GvWgORSyj4boKOpFU9BJ5n3otxMdESVR1FX98MO4fr0JhWWJyaRBLxY4P9+sWqJTHvr1oS0Q\nEyVRNGHVnAAYzWkvilAUGI/XSyIeHUVQji1u3fLRgdEaGPW6CZ9UiqIxB4XDw7VqTnuMnkzWSyLn\n5zg/Rxw3PqYUl4h06F61GTisPgJiolEUjbzqq1dx40aD5lCY541qj3aqiVWLguMwIOqBuebUoVNp\ncIlWCnneTDclOo4RRY29HbfXzcxA9dcMiInGcZww+uho3dace5RClnXRrkBIKaWIMKA6cejeCd8M\niJUax3Es0az6gQcwnzfoNIUxyLI1elh1Bz3asRjpfgIY/IyAiGgURVGagncj/brw1atNFM5zYGCx\nk6j58p/90fwgB4TD4ZQP6EaRkugrVxo0R+E8h7VYrTCdYjz2XgIulndoK9AQnYR9JRwOp0419arm\neNSL5spUzw1mvp2oFE6TvWpw+c3+Po6Omp0PRnNQ4AUoRnPo9wXUTe9Y0zuhIRmIwnzodMRFnx2D\n86iQeyajfcGGLw915dsda6Pd1uML0bwlyEvSbHCP9hO+DtpJBpEVPrataqUag89mjcElmgirVRfd\nMThR6GMXomNGx3E/ej6/AC3osmdB+JjpM/hria51VHcMzujlsgfd5g55+BD6N4mu+7buVT2bAUCa\nNjNsX34WGBzDaL4h5lP7o14Exq/yiVOiOIqQJE1Ims2ary9W85VbfQnAiqu3rXh024rrMJNgJM5o\n6qCn0y6ahyS9XQKwRMZxJb2TAzq+8uvbqB6Pe3ojb1W5jmHlP9sRWYlF6k73IKmaa+M6qjnZyLAr\ngi9TDJERaNv2G0Z/RbsLvYYNrlQLLbkdNH/bBjfiDYMOV3bOL2+jX9tBcx0kq+Y/bG5rdjOW3PcL\nkJjzfVkb/Xpn8CSOW23NXM6vF7nZEBfittcU+NI2+g3Ow5MLPZwHFuGwRji26bO5nwd8cRvdvIak\nVMIZdzxeG7wXLX3MZbuGKHysY3BW/UVt9JhvtlAqiaIG3RtShtADqqWbedVfECSJ+zOAnYf/HEYV\nn4dkL5RjLq2bWviq6v8R1vrzX0Z8pbv49YGOo3TRcgjAh0Q8uqp4b6r5ffgLaHFgJKTDxYU0qEXZ\nCs1cieZ/b61XbdrCrch8UZ/qpIP2NvdorZu6QLcdt0bz8RwmOuEduhwbjkJ/ImrQDN2M9r+AUy2J\nvc3t5wEh2hJZoqjXzWRbd4Tzv3fXJIR0K9C9qiOXsC92sxBtDDd0r16zBdoOoXnbkynsYH2q9UZr\nM8JwAXefauq4mT9WyW0t9l3XbubdW1g7dG8LRIAeQFuAiJTkyrPWEh3262HVRqDZ4NNP6RnAi5EA\nlLNsM7DlFqprlCWyDMtl8+9XK5yf9/5GtbW1tVqkgU4+UOIBgA6aRxnrUR53CUavXF0fLxFy+X+e\noyxRVexDtTF8T06YgbRD+87ZmUsantH7D3ukV83TbS4J70NXTnXtTqyEqofQHArXM9wQbS2WS5yf\nb0DzPbrahSf5JbEo31XdaTx/9KkXnWU9Bncn/jqStWjraAjthbsjoGs0R9sQ7TJQ5U4k9Ta0aa9B\ndVWGaD51xWiOR6HBHdpbe232dgbyi+MXoEODM5pXwPnwQYhu+5g8ErzBzeDaeo3WutlrZXRdw5hm\nl8WjebjT9vBe9zbtnbZ+1W6AuD7wxR2KEazat7XPBF51u1/rtocPoe8ngN0+BtBEbN+1d3K4v3MH\nSjWBOMtwcoIHe35CaUxlbXOHe7uXavEmKruLrA9Zj+Z8OChLrFY4O8OdOyBqdkGzDHfu4M4dnJ5i\nsUCWoSjYXUpjKs4BLg34Y/oe7XuI3IGwwqvWCU+iV6tm9b8XrfVatZNcixPzHbQ8p8o39LZUs8EZ\nDTS7oCHaxYXK5wAfmNq/gBIG77a1V+3RvLnNaA7EEs390+WA0lq+oC1UvRXa2q5qdjNrMR436Nu3\n12guC+lTHdLlFmW/ao/mc09nZ5hOYW2zC7pcNuizswbtDN60ddvaesDNNqE5CLLBJxMY06AXC9y+\njZOTIXRHct3uXCH6J4k+S6J96Jdorq9bLnHr1hrt3cxJ7rzN0OlcYVu/iuiRjpv5014ddEe1dDOX\ndHslb3Cz+wlg5492obP0o2/uG7dvN6Va4zEA5DlOT3sTQCF6SNV+0YK/1N69kejm4Qsfgvnc02zW\nqkXJc5yd4datTufUWhfG8JWNjK7a3LpdOJG266ObKzZlHJRoPvrAqjvoqqrrmtGdHiJ/Aal61Ivm\nntlBc0GIP/rg0W5syOjK2rL9Os2Qall964NXV/V02mw7+1MXJydddFVVWhecA9rEIdUy4/q/XPqr\nNRjNJbZcEMJp7/QUN2+uDV4UKMuKVfPB1EB15W6ppeDysv+b6I/wXwjbWqL51AWrPjlpRqZ5jqri\nGwBLY6q2Y4ce3rmr7qeJHpZtzSGYj1z5kY08+uDRrq07PWtzW6t24FhfmGHMrKOap7YSffPmGl0U\nqKqi7eHhEz16AK38bUXWllpPe9Hy6INE5znqOuerD0XnqsRzMbV49l29ONukn9oJoPESawtjVlU1\n5Wqwk5PmaMxisT6Vuljgj/clAGMKvjvXXdxRiXtLdLtbqg6a7/s1JqvrCS/1nJw0peiLRet85slJ\na2BYllld5y4BdKJh5Xy0Uzwgo3Dp0HlVjVn1nTvrKniPPj/H6Slu326h3bWgHA1LoZq/Jtiz6qgu\ngULroqpGEs314Iz2DeEnAXmOqsrqOveZr0+1aYdCj/5Ros/iX9XawpiyqtJQtT+Ven7eoEXGzeq6\nMKaJC32q7QD6HxN9hnczrauqSrIM5+fNIKOum7OgfCqV0bdvy4ybaZ233azz7VRJ+qIvKzw817ou\ny9ijlWoMHsdNHaRXfXrK8cg61d7NygG0b2s/2zO+F1iba62rKtqM5lmXS3u2qvK6blS3uf5/yspU\nas88KudpudamqlSWNacclEJZYjZr0PwrtQ1uqipzyb5XctXmUrtnrQ1ujC1L4gElH68rS0ynazQf\nNWf0aoWi0GWZ+7Z2PaVqBxZ5+y/dTwB3+eELnhJrc2OWVTXlKOwDAR/a5vHLqv+wfWZMYUwBeHeR\n385CcAddAoW1udbLqppwN4jjJvLy2XSP5iPjZ2e8HpJV1aqucxEXio3oUHUCFNZmWi85AXh0njfX\npHDa4x5yduZHhauyzOra54DiItXoVW1MZsyyLEf88z2ar0lhNK+QMN2hVzIU7oLm/zexllUvquqY\neyAfrs6ypmdKNBt8uUSeL6sqq+vMSS52R8ceXZZHXjUHgslk3e5S9WqFPF9wW3trC3Sxu+rDXrQx\nPaqLYulyTy7QxY6qc6f6gENhFDUTjskEUdSgeQeC3cyrdm1dXKqtY2tzYxi9L9Fc4Mtob3BWvVpJ\n1d7Ntu9cHKlj9vC6XpTlnnczXuIbj9foQPWy3dYht8Sn0efFSAAFv/lgbWbMsq7TojhYLJpzmFnW\nXJQId0/WQALIXWvJL7dWp4DM9KFXxoyqKs3zfS4VYB/1aLlztVphtcqKgrtHE48crvMLrMuUAnTO\nZWTWZsYsqirNsj1Gs2o+huMXK1ar5qqsLFs5dBMUAmgR+GioOmaDa72oqiTP987PGwv77sHoPF+r\nFmg2eL4j+hXW/jwRq15pPaqqNMvmXvVy2UWz6tUKq9WyKJZ9qqXNq7a1rZiBnQE5EAG5aOuZVO0v\n+fBbhc7gQ2j5C9RtrhV2WAEF7xZyW5dlmmXTKGr8arlsodsGXxTFsq47btZRXbdrfy3gN3tWUrXW\n51WV5PmUVfOYhq8c92ihetHJPX09Swcl1+su6VQ36LJMsmzSUc1Xm8ib4FYrZNm5M3hmrXezTucy\nbW6IVtaOPHq1GjOLVxE8mq8+dT5ms2xRlsu63hBPOujwFM79BLDzJ+OzKsDSmKSuo6Igon32DF6j\nZL/hfaThBMC+krtbW/mfYfSv+9Ajh4ZH++7B6LJkdzFFsSqKZVmu6jrTOrM2E2jPzfuqtqsgAbTQ\nSu0NoYsCRWHyfFmWK4Fm1d5BfUQOVRdt1VzAIA0+92guwOfI6G7K1Xm+4ojA8Yi5F6nmriKvZGjQ\n1kqDz/3gl9FyzzDPdVEsi2JVVau6zozpqM43qvYbAH/L2p9yV8qMtE7qOspzEM1Y9XLZ3PvGaGfw\nBs0GNyZ0s45qGY/e6tDfbO1PESkgtnapdVzXqigs0UyqDtB1nq/KcinQMhrmAx5u2pn+5db+NFEE\nxGzwqoryHMDUz7FCdJ7X3uBaZz7Zt6OhV42BAxknwCFvuVmbejTRxM82PNq7WZ5X3Ll4qifmPd7N\n8oHOJVWfAfsAAYm1qTFs8IMhtDN4xZ2L3Uxrb/CO6mKjwe8ngMt8Vlyjza2lNVWVASpjZrwwIt9j\n0f3Xb2TW8u3kubum3P/TBK0l45FHJ8ZEWlNVWaA2ZlrXIdpUVV5VeVVlbh2cHTRru2YWOIovm5Mn\ngZe8Qm1t6tBe9ajzCo3WuqqKqsqY7tBeddbWHqIN8GigmpxqlCWjp1U1yrLOAzi6rr3qvK5zjgjG\nSIP7P5d9qjttzaoTa6O65tLMBp3nnQdwdF3nZcmS1wZvC/f0Mji8E6IVQNam1qq6BpEBSq1nVZXK\n91iMQV3X3uACzRFBQvnP1RboCFCsWmsqS2Mtq07Z4G302uBa5yIE54Gn1W3uBtWJMcq1dWnMrCyT\nAXTjZlrnWjO342nZFuhvsfbHiIhVOzfTwFzraVkmwds7VcfDuWe1De6/OojCEv2/WftjRAqIGF3X\nfIajZDQPrcTbO5U3eF3znocfZMiGlqqH0PcTwGU+ZxyFgcRaZYyta21tZUxe16OyTKIoouYZKG36\n0+2KF1gDHzXtIGiCB4XP3WlyRqOujbWlMVldj+JYomtjaq1LrYu6Lnjx3ZhCOIrkrgK0DtALh469\naqCyNqvrURR10JXWVRvdjIy2UN2Lbk7QONVcgrUaQJd1XWrdQgMherWFwRf+3BCr1lqXJRs8LQqP\nNtZqhy60Lnk5mOnt+BuqtsOqlUMTqxZtHSu1RmtdcVsL1R7dq7rzYFYHvZSqteY330tjVlU1iuPE\n3XgzhM6NKfrQWftE2JDB+bHf2FrSGoC2ttA6q6q0ja4d2tNzrlAYNngn+lcBmhyaVXP112oYXfgv\no/sSzzbopVMdWUv8qgxQsIcXRdyL5voCrQtreQOgF22D8x/V/QRwl59PuLsMeajCb/Fw3UJS1wmR\nau4cs0OPqq+sLUSH5H+WfXGws0J9092ipTjgGVMPo2uuAjSmMobrWAreQHbdY+W+VRAHdYC+7a6y\nirzqui6NGWmdKhULtOZoyFyuBmmjVwNoX7PcQd9xuYcH48aYWqKV4ssDOONyMu5FZ23VdTv+9hqc\n0Zp7JmC05uLIXOskQNfO5vxEbbMm2x6XDaFD1Scu7UVcIePQI62TqordbWsN2piaa4360NLg4SG4\nur3gxmgVoIvNaGftUqA7BteBj9XB7fyngerKbUenVdXcecbnq42phXt7dN7n4Z0gyAbPg4GdVK29\nwZVi1TSM9huwvao7DV0PoOvQ4HXduBkRtkZnQrUNMn12PwHc5eeHrP077tIPbpVaay7hSrRuQiHX\nlg0lADFIWQFLdw++CZ5v7VQRfX+AZj9I+9DaHQLiytGmnLHto0uHCF8T7VzN//et/VYiLVUbU/Ba\nLVHk0JbjQgctliaH0PJt5PM2+nut/baOwb3qjehSVKF4g7O1s/ak2Ks+aaO/x9pvI2pmzfzenke7\nO723QUvVQ+jO5ZR/19pvJ+KaYGnwEG043ztrbzB4PoDuXE75XQ4tVXt07K75tM7NdB9a5p5eNLd1\n50mAD7shjn/ktjE4UczjDL9XH6CLAYMX7VW+2mX6zoWDH3PJvslt3uBE3uASHbZ1Lgy+7EN7g3eu\n/n4BiICa5wHS4Eo1Hr4RHRp81V5jlIOMN9y/DfTuP7cA40ysucTbmJQoBmLXMzG837IMuodp7/rW\nblwWttYdsT3L3l8S9aJN+z3CUlQmyO5hRAmKfKP4TX1o48bsjB4RpUQJEG2H7kRhG4xQKqAQZSEh\n2qsudkdL1WG3ZIO/LUCfuEaxQO0MnhAlxmxAc+F/Jwr7TB9GhKLPT+64v9AxeDyMrvoM7t1se/SJ\n+ztedYi2PiQNoKXBe9FhkdxPWPtNRNqhNQe4YXQdtHUnCq/a6Fq4WefzY9Z+M1Et0KzatzUJtA7c\nrDcKI0g8var/obV/k0i7zugNzu+abUBLN8uF6mxrg99PAJf5/Ki130BUuVsKuDY/tTYhiqxV7qyH\nHbhY/7wdhevAUTgE9x4i+BFrv4FoKv5mB63ET9PiTfDeKKwH0L0vc73S2m8kKoXqsbWptbF7h4gC\ndOX+ZhiPdkL/sLXfSDTtQ8fO4Fb0EHngtgy6h+nrmeXA9fS/BzwClIHBQ7TxIcmhZQLws3K0x2X8\nG573oT/iCjS96lHgZr3o0OBLUQPTQZ/1oT8GWFdE6A2eDKC1u1MkfIQ960P7xHPSh/64G11xyp86\n1fF26Lxt8F50CfQ+evqCQEuDb0BX7baWqjGg+jcG0NoZvNoCXQ8YfCXihnEDO4/+zfsvgt2rzwvA\nkatrLvmpLCCxNnbXbvCnNwEshKPU7bp7I3L10PttN4EDoPQ9cwDdGfKEQUEH6Mp1odcPo/fdCUNG\nj4B4GF0HCYBVd9B+/T0bnqLeEocbC2HwKEDLqUwVdA8zjO59F/6XrP3LRPvip423RndGhRvQj/ah\nf8Hav0K0J37alujQ4EPoFfCWPvTPWvu1RHviB+Z96N65Y8fgNkBXTvXb+tCvsvavEs3FD2TV8TBa\njjNyYfBedDH8GPLPWPvXiGYiYm5G131tnYmf35nWl8Pon7b2rxHNhX1GDh2LM/nhfGJ79BKf+p8X\nLwH8vLVfRTQFKmAPyIERn9LibVKXsW8M1BHlIg52WmvD4Mh3zq8imolQyL4StdGdoUfHUcwAOt+I\n/mfW/ndO9YXooQSwAX17GP2qNloaXLXRWt7hsxHtw0e28dXsV1n71USZ+1GTNloNhMKOwW0fmgPW\nhnHZP7X2q4lyEY/uLXrD+1A/Y+3XtFWnfWgTDK7LjejaGXwD+oPAZ7pi2VwYPNoC7Se46Aua7Gav\nGUZ/CHgIyAKDD6F97pEG70VzznvtMPr3gAfbqlOH7kyvNySADehP+QeBX9QEAOC3gEfcju7Mj86c\nr2z4nLg9MeqbJ/JaxGMbW+tDwHW3lzAdQG9IAEPoAlgMjMv853eBa4HqOEDr9jpDuQX6HHjnRvSH\ngasOPb0IXQejQvShK4d+6iL0FVdHP4Q2wwZHe7RuBfrsIjf7CHAs0KO7Q0uDn26BPmqrTi5Cy7bu\nXLYjK382o99m7RcQHQA5sN9WrS5C8xJQL/rCoRWAN1n7hUQHQAHsbYHuJICi7WMdN7uzEf16a7+I\naB/IHXocZFwMJ4AN6By4hU+Lz4uaAJ629k8QHQEr4StyTLohAai+1uIWXYkToUOfx639k0SHQAbs\ntUfiKlyLb/fMITTPT990Efrt1v4pooNAdS9aRuGyfQ1WB70cWAaRn8es/Ryi/bbqDWjfPao+tB8I\nL/u2nTuft1r7nzj0/F6gveq3XIR+s7X/KdGeM3hnJI6BNe7yIvRCnP4d+jxq7X9GNG+rji9CF+LS\nzSH0Yxeh32jtnyaaA6s+g0u0nGhuRm8zvgHwhgDdO7oKp1whWhbangPvuAj9emv/c6LZLujSrQb3\nov02z+OfBsP/FzsBAHjG2s8mOgAWosHiiyYBlft/KcjV2RbBiD9PWfvHiPaB8wF0uL9qxR2fd4N+\n0tp/m2jPqfbzj54t6C3QPD99y3boJ6z9d4j2nOoNaB8UrIjRIXq1RRz0SfffJZoDc2AmDN6L9pd9\n9qJ9pt8S/U5r/z2iWVt1HKwMyKAAsTIWDjKWW4Rg/rzDofeCCd8l0GzwLdFvt/bfb6OTu0Mvt4j+\nHv0fEE3vGu0HGQvg7duh3+bQ+2KuGa4CyU1gGkZzznvHp0f0/yQkAAAftPYq0YGLC2MRF4YmAWU7\nn1sRgt++S1N9wNprRAfAzMUFOf+QYx8jXv/oXYFZ7egl77f2AaJ9obqD9rlnM5pV74R+n7UPEu3d\nC/TqokWnzue91l4nmru40Jl12b6Xp+4V+j3W3hDpZ9yef8imtBvRHIIf3xH9kAvE07tDL4EndkG/\nW6Bnwayrg45EKAzRC+DJXdDvsvZhEYgvh+YYfQn0I0QnwuCxf7K4D636hv9+svXUp030/+QkAAA3\nrQVwQCQDcTScAIpgWZa75bO7N9UnrAVwSDRrxwU/FvBPwangOQgfjJbAc7ujX7CWRPoZXQq9AJ7f\nHf1xh56348KLgP6YtUR0CHiD+1mXbaOj4E0FGYzetTv6ow4tVas2OnavPg2hz4D37I7+iLWK6KC9\n6Lcr+hR476XQsRtq9KJVu607q/8cB0+A9++O/n1rE6I9pzoVbrY9+hbwW7ujP2xt6oYaU7fytg3a\niqLhd3w6hf5PZgLgz6m1REQuaY+Cx839Jw/6xubQ/2oiHkp89cBfO3FoPwVhZ/Xz1tBRjJshPncX\naGst+DFrMV198dEcDTk0pG64dPfoEviajejIdc6RWJffgOa14OcvQvPy0TZoafC7RP8GEW8bfOXA\n3zEC7Wc/vq0jsRrWKZfkXd8NCe/XiXgVewhdO3QsDJ4E6ChYBrkQ/WtE1UZ01YfuNTgFq0MZ8O5h\n9L8kqjeiS4dOxF70NmhWfSG6Av7Sp1yGiD+5eN8/fbFg72fhumU1MDB5CxGfVOQnouYupf9zIj5N\nWgEva/+HHp2LPeFEbNlF7YgwhH4zUXlZdCEyn3RTGYx49P2BPvSjRFUf+heJlu50+8svUl3xuwXt\n7nE5dLEjOg3S3jboNxHVbTQv7P4C0dIVBb58a4NHffvSJfDBPvQb3VUTyuWSCvgVIn+GthpGp24X\n5O7R/HNq4NVEObBwql8xgB6J6swN6GJg6P1GotolqqlbS3m1U70l2o8z4iDnbUC/gcg/xTxroxfu\netoNaG/wITSPJrdEV8CrifxFHSH6fgK4qzTAzda/ZAR8ZMDWbyFKgD3gilht1KLIgc96nAM/SvQJ\noAS+W/woiZYlzH5nWA+j30yUAgfuP0EfegmcA/+A6CZQAN9zEToWs3UzgH4/0QvACDi8F+iwXH0D\n+r1EnwDGfejK1c959I8Q3bp36HcT3QQmwLELYRLdUf1Kh/7eYfSoHRT4R320D/0uolvAFLiyEb0A\nzoEfJro9jFZCdbQF+nmi2w6dOJ+UBdDe4GcOnQN/bwt0JDpLL/o5otvA/CI0q/4hojvD6IhovAv6\nWaI7wBy4GqC9wVdO9Q8S3QG+oy8NbEDXwMf60M8QnQBz4Jqo3ZJoafAfIDoJ0PcTwF1lgte9jnqX\nNcN/+U6iGHgQGBOl7gKQZv7u7v3giQX39jEwBm4BryBa4v9n702jbVuu+r7/rNXt7uzT3PPuva9B\nwdhpncTGTuKRxPRtMISBsY1Nk29JxrCRhAROxiC26WxMHMBYNKExtgELBKYJrWkkIaH2SU+vUQdY\nIJlW3W1Ot/dqq2Y+zFW1a7Vn73OvhB+cNfa44wzpvPPb/1mz5qxVNasK3zvgMds8byGKgNuCJgq8\nQ2Za6In3uQt8BdG3dUA7oZ8kioHbwJQo6qDleJncg4rwO8CLif7Zg6HfTDQBHgMmA+gh1S8ietnD\nQD/eQbvzM1roxKJfSPTtD4Z+E9GsFy0HG9hjbSaej02BOwNoswv6jUQL4AmLVh4po0GPAAAgAElE\nQVRajvTJ7Y4z3+APEf0xnmp4pwn5qltu1ovWOxp8AbwASLZDy+cbiD4IfMcDoN9DdAe4FJ1Zg8vs\n1hT4eqIP9aGvE8BH6vl3RBfAAbCn1JRoopQ77V3OmCyNkcMOY2Y58qG1wvlB4EuIXr57m/0G0Ro4\nBBZKzZRKiNy55w4tJw72ogPgq4jeD1wB/etEGXAkqjtoOVpZ0BFzaNHK+/elRB+8EvrdRDlwTLQg\naqCZ5YKdSs4gM8adsdEy+EuIPgj88O7odxEVFj1TSo579NH1wZYW3eIq4CuIPnQl9DuINHDTqbaH\neMtRo9qY+nRJYyJ7AkGL/mKiD18J/XYiA9waRxuTMGeewX3VLyL6MPAju6OfI2LgtkXHA+icudXW\n7gu8kOjOldDPEpGnWtqaBG1P9KzRzP58qfv8HaK7wCuuihbVE2twH13aA7Tr8+aa6AD420T3roS+\nTgA7d0sCbhAtg2ARhlEYIgjqO4CYyRildaS10TrSOjRGLiFA5wotDXwB0U/t0mBvJwqAY4sOB9CJ\n1rnWgYdG56TZzyf66V3QzxGFnuouOtY61jrROtM6MCboUy3Vlv8z0c/sgn6WKAKOlVoqtQjDIAzr\nO8U66JbB8cDoZ4gS4BGllkrNh9GV1pFncOrc6GSAzyP62V3QTxNNgEOllkGwCALVRAfGBFrHVZVo\nnRG12rp1kv6u6LcRTYF9pZZBMA9DJW3t0FoHxtRoY4IBg18N/RTRHFiOoF1bWzSsm7WuLvhcop/b\nHe1UUx860TrWOjQmMIaYe1Wb3dFvI5oBB0rtddHGSFsnWpfO4BbNzT0EV0BfJ4CdhycJsFDqMAzn\ncYzJBEkCuX8O9b13KEsUhSrLWVmqqoIxbIwcla6b+0Fy4LOJfnG7BnuWaALsKXUYRbM4RpIgSTZX\n+3rooCxnZUlVRcawMXL8b/e0tc8k+uXt0M8QTYGlUgeXootiXlW9qv29zZ9B9Ctb7p6TovIgOAzD\nqRg8jtvookBZCpos2jQN7tCfRrTlEStvI1oAyyA4CMOpSJa2bqGLIizLsCxJ6xGDZ8CnEG15tvtT\nRHvAfhAchOGkF12WYvCwLOdlqbSW20xN0+Du1IFPJnrN1qr3gGUQHEZR4tp6GE1aQ+vNKdPNXb45\n8ElEr926rZeiWtCureUWT61dW4fS1hbddbNd0c8QLYkOlDqIotg3eAtdFFFZBlWl+lRfzeCC3lfq\nMIqiLdC1h/e19a5udp0Adn4vToC5UjfieDqZYD7HYoHZDJNJnQCqCnmONK0/RBMiU5bavromtp2m\nwALYB25v56bPEU2ARRAcRdF0OsV8Xn+SpEbLtdfClduxAVNVgq4XBoAJMLPoR7dDP0M0s+iJoJ1q\nCQo+Ok2R54I2dnLGzzoL4AB4FPhEoktPknDR/0YcJy3VLfR6jSAQtFz5KSewJ03Vgv4Eokt3UEsc\nFHTsqxa03PedZQ2Dl6WpKjc/3lJ9CDy2neqniJbAXhAcCXqxwHzeQDcNToKWK7Gs6olF71n0Nm39\nVqIDUZ0kUUu13HLuGzzLiGhaFD7aBcGZRT+6XTR8imgfWIbhjTgOW6od2hk8CCjPfXTpqZ4DGXAI\n3AY+lejVW7T1kmg/CG7EcTCb1aqn09rgkvMcOk1Vnk9kDcYYd7OCdGpn8JvApxO9cgsPXxItg+BG\nkgS+wWWII7fMewZXtnNpY1qqxcOPgItdxnbXCWCHJwCmSh3G8XQ2w3KJw0McHGC5xHSKMIQxyHOs\n1zg/x9lZncCBhLmsqpI5AmT+LrZrVnNgCRxt0TkjQUfRdDbD/j4ODnB4iL09zGa1o+Q5Viucn+P8\nvEYzJzJ7SCTouIM+3GK8MLHoyXzeVt1CO9XMCXPJHBGFHdWyV/PgssH4u4mmwDQIDuM4EdWC3tvb\noLOsRtsRk9zJXjKXxrRUT4EZsA8cXPYK8naiOTAJgoM4jufz2uCiWtKej7aqSdqaOTJGJEcd9Anw\nWUQjh4k+S7SwquPFYmNwUa0UtN6gbVs3VFtr+wYX9OcQ/cIw+hmipaCTJBLVDj2ZNNBnZ/V8FKBk\nWMMcG1Na1W45eg4cAKeXTTlKup0FwWEch4vFxuAt9MWFr1oNq55a9KUn90m6nSl1mCRBS7XkHq2R\nphvVRBIKElmY1dpv6J3QbyE6AGZBcJQkgag+PMT+fq2aqB5kiGpr8MB1Ls/HYrv4L+iL6ymgh/48\nQ7RPtAjDxWSC5RKPPIKbN/HIIzg8xGyGMERZYr3G6WntN/K+rHWgdWRMaExoF47CZmjYG7jjyQ8K\nS6K9KJpPp9jfx/Exbt3CI4/g4ADzOYIAZYnVaoNmFnQNZZbj0UNbiO2ji8vePPaI9qJoJiFY0MfH\ntWqlUFU1Wl7VBW1MaEzk6H2ql5fddl0Be0otw3A6neLgAMfHtcEPDmr0gOrIEx54XNdJlp2bzbtP\notR+GNbp1rX1wUEdhQV9coI4ljlihxbVAZETHlm0BOJ7lw0yJkoto2jSQu/vYzYDEcoSFxcNg2sN\nY2JjClFNFDD7be2S7vixmhGQKLWMomQ2w8FBjT4+rlUToShq1ZJurerYmMiYoKNaAuI26ERUx3Hc\nQu/vb9AXFxuDGwOtoXWsdSE+ZtG+h8tbyHjGnUpbx3Ek6Js3N2iJwg7tqzYm1jo3JiQK7Ap8q633\nLhuJzwUdReF83kDLOIMIeb5Be6oj17maaDe2W+wyy3qdAC5/3kB0BERBsBfHWCxwdIRbt/D443j0\nUdy4gfkcSiHPcXa2GbCUpczcoapCreUiXAUoG5Wcu0id6JCvvJ7oGIh99O3bG7SEQkG7EaKgy9JH\nyy1Fgd2HGdlAPBlFP+LQ83kDfXSE+bz20dPT2l+1riXLRK1SgVwKaGtjWujpsJu+kegGECu1lyRt\n1UdHdSjMsga6pdqYEdXT4Tf0NxHdIEqCoEbfuNFASzwSdJI00K6tB1S7th569Xkz0RFREgTLJMHe\n3gZ9+3aNBjZomSC21kZZBk3VqulmMyAfnhJ5kuiIaBIEy8lkg37iCdy6VaOZkWWbENxUHdiVf+XV\n5LTQQ++abyU6IJqE4Z5T/eijePxx3LqFw8ManaYbg8uCU1miLEnQ0rPsR1THFl0Mz0E9ZdELUX18\n3EBPJjVaVMscr/VwCoJAa2VMy8ecm8lNGEPotxHtE03DcN5FHxzU6PV6g/baWlmDK9vQXQ8vgU8l\n+v73Tq8TwEN4pkBENA2CWFrLJYAnnsDxcR0K1+vNGE3m7NZrWT1T8hhD3lZA1ekkvc8MiJSahmHk\no594Ao8/juNjzGYAkKZ1dCiKDTpNBS1nThCRFKioDno6PEIJlZqFYTidYrnsQYuPTiZtdJbVqj10\n11MvVT2LokDetyQBCFrSXhe9Wm2pOr4MHRLNwlCJahcKBS3xaLWqu6iPzjLkuVOtPNUt9HzYzQRN\nXbREYWP60WHYVe0bPNoSHUUQg7soLOjJpEYnSY1er7FaIY4RRSgKGWTIOR++av+1bz48xyhuBnnB\ndaol4wr64gJJsplllU8YQimlFBlTe9qA6sXwm0eo1DyK+tFCPD9HHLfRorq2OKmmj23T1hu0e7d2\n6MNDJAm0xsVFA91pa9V0b+dm8u5VPR9C6/MjAYRAoNREusdiUc9I3LqF27c3oXC1qmOxDMalbwQB\n6oCAeq4AgD0MhLxRQ9xXEfQrRLcBRTQJwwb65s0NWrqHDFV8dBii9s+6oJg8rt8/dd9r8iuJbrdU\nHx7W7+aClnh0ft6DFtVSx0ZETdWXol9NdBNQSk0kKAjaGVyisHQPYxpoWz/XVQ3P4K6TdF99XkP0\niFMtaL+tb9zAZAKt66i0XtfvfLIUHwQIAiIS1X5bt6KS7nv/eC3RMRAoNRWD7+3VBhe0hEKtcXbW\nRntuRnY3oq/a0WV42H3/eB3RDSAIgqmoFrRTLaGwquov0ItW7cPUfU9z6O77x+uJjogCpaZxXKOP\njmrVLhRWVR0QHbrV1h4UA6q77x9vcGinuoWOY1QV4rhGy+um5+F1Q3tdmzpju6TvJeCNRIdEYRBs\nVPttLeiyrL9AH3rT1LZ/dcd2yXUCeFiPIiKl4jBEktRxYbnE/n79kXjEXPcKzzvFS1g+AGzdbquT\nhIAGJn3jMkWklIqjCEmC2Qx7ew209EljGmhXME4Ei/Y/Pl18pRdNghbVs1lDtUxTClpGZz5aKSjF\nQAuNZv8MBtATQBEFSiVDqiUoONWS7fzq6WHJsOmn1+CJnJ6mVCKq53Ps7W24y2WNlhwgaOmTsiVi\n2NpOtRh82odWRGEQxJIAWgbf36+DggRip7rlZmJz5hF099UnltPTlIoc2jf4ctlAu+FFy9ryBSya\nmyk/GEYrIFIqlCFOV3UUySxTD9rvXBaNrVVHcnBbEASiWtraVy3ostwUpDZVj3cuZQd28z60ks2M\nPtpJ3t9HGDbQQ21tQ0or7zrVz4PQ+rwpAVIqDAJEEaQ4WhzCDrThHyLEjKYrmuaH7b+uCV3S/uTm\nYURBF+3o3WGIQ3t000dn70xgtT16RLXjDqC5qdohgj43DQAQBUqpcdUO3RE+ohpNg/e4I1GgFIXh\nVqpH0f4muFZbx8No+OgR1Y7eMXgXOm7wDbpr8NZ4oiV8uK1baWBINQk6CGrVvmQ/2vqdazvV4+if\nJlLWwzcG91WPGLzZ1txRDa+tgw76Z2To3m1r52aC7kr2tJvhqOJ7+HUCeDgPywuXOIStdKwXo/Lc\nrxFGlrmlyHqAzKztziDtbdH0ndXND0wH0JuJBVtc1EDL3HcfurJ006GLxwQ2B/jD4R+TAx581YKW\nmhOpTfZV5znyvIE2Rtvzalranae62ZjP8nr4TxLJL9Ro1wndxqtL0cxVx9otm7s35c/00P+fqB5B\nZ1m7rR3amI3BPcm9bS0G/wwP/bNEAIxr6EtVb+FmI6o/zUP/nB2/96uWEvhL3cyzc0u1sW4m6E/x\n0L/gq/bR4mYjncv6WK3ac/KWh/tu9okeOpb/d0h1r5t10FXT5kP9Ouy86kkEJxdPxt1MPFysLTMN\nW7f19RTQw3lc2FIuAsr62+kpAEQRyhLn5zg9xdkZLi7qZrOhoZSDROyOQbdNtHUXVWt09lNENwVN\npIHA9QopDRa0lJ+enfWgtRZ06XGrTmyiPnTSDNYN1RcXODvboE9Pa/Rq1aN6gCsfN2sZNx3C70Ik\n2c5HM9cvyE61oGWiQGs2ppS9b14maPUWZ/AuWhOxq+x0O/vE4MwIAhRFrfr8fIMuS2htLFd30oDf\n1t2BofJ+oRELHNoY2ek2gi7teTVVn8HZU5000XX48IcXPlrrQXRVQWvtrN2n2liKoCfN4f/md3yD\ny2YamWNUqi588tHWwyvPzVqqnQM7D5/2qvbRsrjdQp+cDKGHTC0fX7W/2lSrJmq0ta+6qqBUXX0k\naEm91uDlsGq/U6vrBPCwnnqrtzGha6qzM9y7V7uIhMKLC9y7h3v3cHq6CcRVVWhddHJA5Z1SYJpT\npa3EU2+wNCYQtGQdKTxN0xp9ft5GFwWqKrfolru4D3tVSSPopIWWkieJwhcXuHt3g5YxWlVlxjjV\nZYerOxPELXRpDR77aCmykk2/RYHz8xrdzAG51nImXent0ffpQ+j6RGv5zsZEI2hp/fv3e9A26ZZN\nrvbuAaeOwd1h2pq5cm4mRfdS37Va1VFYVDu0NXhujBwW1qtaN1fgW+jKorXWgYwwWmhXatyLHlZd\nNVWrAdUVszFGOfTp6abaSkqNB9C1ZLv7uupDK2+q05842vQCY8gfVwn64mKDvnOngS5LaJ1bdNmH\nbhk8aqLl5bjqDukELaXGknEdWsrMmgbvqvbd7DoBPLSnBEpjMq2nsttL+r8bAgdBvVh/coJ793By\nUiftPEdZZtZXCsDvJK6rtIpzWiFYjhrOtJ7I8ETQEoZkG7DbinX3bo1OU+Q5e2j5Iy1u1ama8BNe\n6aGTXrTbBXZyUqMvLkQ1D6t2f5man3auBQpjsqqKh9BuK5YEYmtwU5aZ1oUxwh1S3Wvwluqoi3a7\nwGR7jmvrNEWe66rKtM7lhE4bGnzVVac8po1mLpizqlrIIEMiggTfFtq19XqNotCiWqAuKjU9bQRd\nHzVsTKb1XFRL2YlD+/uhXFunKfK8qqrMmE007Bi87KxPtlQLPdN65qNls4WPvn+/Nrgd4lRVVbd1\np6H9zoW+jLs5s8iYrKqmssfNR7e2Yt296w/sSr9ziZN3Ppe7mTGZ1hM3yJCa5jRtoO/fb6CLopRk\n79ysY+2yr1tdJ4AHegrmnDmtqr08D8VH5ewHKUWXKJxl9SyQe2vL81VZplpnzHVcsKeSyacc3Ygr\n/2/AnBuTar1XFEELLUGhqjZv617uWZdlan00t+jSOzeqaAaFdsIT1caIaiU+GoZ1SZxEB0F3VUso\nNGZIddldCeyqZk613stz8tFSBS/o9bqhOk2R5+uqSrXOXO7xiIWn+nKDV9WeGwhL+15c1GjZ5yGq\nXdorirUNCr61W9qpTzL8Q/qMSSUBSG2VS/Cy21nQMvflxSOnOm9a25dPowYPgcyYdVXNfbTU2jq0\nzFH4blYUay/t5U3V8kPVKUvtullmzLosZzIQdqrlZ6Ch2ss967JMjck8926prjwi9bV1yJwbs66q\nqWtrca3z8w1aVMtszMUFsoybqlsNLaL0SDABCiASdFlORPX9+7WRW+imauPQA21duFnE58nz/EgA\nuXQPrc+L4lBmP9ymfHdgiJsslk+apkXh90w5JtBvs3zUUeT3le2Z53l+IPMA4hziKA4t+0Qsep3n\nK0EzZ9ZRcu/jHKVbrdhAM6+r6qwoDkQ1UA/H5BwChxbuaoU0XTvVzEOqWz7Kw6rP8nx/tUIY1vuP\nZFeO7ETtqF4VxcoLCg7tfwceNXgBKCA1ZlVVZ3m+dAbvRTvVWbaSKCxoj1t4P/hK+w3OLOhJnu+1\nVMthAIJerXzVF0UhGTczJgdyG4j9r9Eicle1ROGqusiyhahmRp5jNtugs6yl+sLz8MxGw65qdMpj\nWqozq3pxcVGjswxnZ5v9ty3VWXZeliutXSh0qoumavRxBR0DgRi8LCdZNhe07LqSbSWCbqlO01q1\nMZmH9unjJ7sUNve4tp45g2dZbfA+NDuDu7Tn5YD8svHNdQK4+pMxr5kTreOiCNJ0KedyyFhJukfr\njMYsW2XZqijWVbU2RqKwcxT5ZF7P9I+Pd08KzCQoMK+0jooiSNM9h55MNieENOslVnm+KkvnozW9\nmQCyTjxqoacAiY9qHRVFuF4vhCUvOi20VGik6YVFr41pBeIR1X7nlF8g5rUxSVWJ6oWLfXLwagud\npsiyCzG41i3VWZ/qXoNnQNZUHazXcxf7WmhbqsHW4CutU6Ez58xZ0+B5MxR20RNB27ZWaTp3qmWj\nmaDd8ZBpylnmG7y3oeXDo+gEgHh4VUVFodbrGVCrlg0HslbpoU2WNdysY2pncG4Kb6Fj29ZxVUV5\nHig1FdUyE+JOWfdqY4y0tUWnTVNnTdW+cN1F22Qf5bkKgqkLu+6QXTdHn6ZIU+1U24bOOnpzO84Y\n6dcRQIBTrZSaCDpNG2jP4Nq1tfMx67G5928x0K2uE8CDJQA5V1LroCyJyDAvtA7zvD61ValNaWZR\nFEWRFsW6LFM7OBI3TW2DuU/V8RLfRy/s7pWIOdI6qCrKMg3saR0I2gUFD70uirQs07J0wUjctPXR\nnSp1H72SBACsmSNjRLUGFlUVZFkvOs/ztCxT+4pa98xR9JBqKRQRtCpLEGnmPa1Vntfl4Q5dFCiK\nvGtw5rQPbUbRK1seE4vBRTXzoqraaHv/Qe4MXlWp1rXkLdDch2YgMSbUOigKAIZ5UVUkBpeNZh46\n81Ubk4nky9CmT7XUI62NibR2Bl9oPYiW6ZcmumXw1Eb/cYMLOjFGDA5rcGRZXRHv0EUhqtdFkVaV\noIc8PG1C2a76+ugIYOaVMaGoTtNxdNrnZr0G547B/TnPtahmTsTNioKJlsxzyTQOLTcBlKWgfTcb\n8fChrHOdAB7oSQHFHDKT1lyWFXOu9bQo4jCMgkARMbM2pqyqoqryqsrllVzr3A4TnF/6H9Pplr6j\n/F3m/1fOnhV0VbFcxFpV06JIwjDsQ2dVlWud2XknH5o10abZLX30XZt7AubAmA1a60kLrXWptUNn\nWud2QsAPBOkw2jTfW088dNhET4siDoIWOu8a3JhWGGqh/XujWmjJPaGo1pqLomLOOuiqqTqvqkwm\nBIzJ+qyddbgt9CkwAdhDm7KsmLOqmhRFHIahUoqIjamMqdFlmWmdVVUt2apuNXfWdxWdP0dxZtNe\n6LV1aUxWVZMoSsIwUErJzSfWzWofs8u/reZ29LwPnXnoc5v2IubAGMgdElLykOdxB91oazsDkzG3\n9KYe2vfwtImWrQARIKqNrEVXlaBDpciii27n8jJ9i573pVv/xJELIAaMqJZrfIDKmFTaOggcuvIN\n3upcfaqLDvo6ATycZy07SowBYKqqtGtHkVJ1z2Su3VT6pzGFMW52MmsG4jWw9qrs/aCQNrnuXG/F\nDGNMVVVboKUOsoUWaOqh/QsLK2Dlcb+R+ZvtrhmHllKNJAjiIJDDvzZokSx05txORotrrr0vYDqX\nU1aAfxbQ1w+gc63XZRk10ZUxVR/aN7ijm47Bq2bP/Frmb5FNmnbrg2YW1b3oUuvSmMKttDfRXdV+\nDqgA/xjUf8D8LURStB4ws9aGWQrPku3QmWdwx1335bwK8M8C+nvM32rRtWpAvCgeQBctD/fSbUt1\ny70rwD+Q56uZ/ylRXYssqm1FUBwEkb0XVy671lbyNmjuQ/tX8XzYZlw5UFNUOw+PlAo8dKV15XxM\n6Ha2rdWp132XU7YOZbtj99nIMaJsjK6qkjmVtvbRku9dv/ZDyqhq3XnZuk4AD/RcABWg5OJ1ufDd\nmFjriCiwxzIZF5LszeylTMhaNxVHWQFrb1ymPQctgdahUae2bkzOexJ05qHlTvYuul6O89DiIitv\nhKK96F8Cr+tDa+mZFi2qQ4tmexO9/L+lu6YcyJtDQlGdd1TrvlsBzproahd0PqC66Iv+I2jyVGcP\ngF4PoLuLdee2SFzZ288L19ZKKcBHt9u6GQpTq7psBoURg9fb7sTgWovBI0ETKfkFCUl2n0Qv2qnu\nontVn9lfI1GttdTgxkqFEgqb6NLuaym85aXMk7yyM6vj6G9l/np7nI5TXRu8qrZEd1VXfQZvof8f\n5m8gMhZtjJFxRmJM5KOZDWA89JDBV80BpR5IPNcJ4OrPua0pNsyauSRKmCO5DsIeKlJfTCq/IMXv\ntiiilQBWnTdEKUnOOtwPAsqimbliLkbRsiukF+1CIToD8LIP/WEPbbZEW+G5vZ40s28Aqz60HkDf\nAci6rzN4zBwbE9prFXrRriii2zO7qqthdOlUA4XM1W6H7sajtQ3r3LwROu2g79ryRGyNLq3BHTr1\n3Cxtol1brzvoex10qXVM5NqaLFo7D+9ra6e6i9YD6PsWTSIKKEbRlxo86+tcQ2j2VJdAoXVijAyt\nHNqMtrU//O9FF333c923+++c6nxHdDasWg+Pb64TwBWf+80jHAq5aJA5lNM67a8Zd0m0dyVs0Rya\nrTrTIO4S7e7t8N/H/CIid9CKeEACRMyhvQRjBN3tHtxBy292r0z6buYXE5VN1SNotynxwdHfxfzi\npurcQwdeTXcLXXQM7l6NuwbPm/M/8nwn81cQzd1vMhdAPIB2Nw8PoVdeFUpLdfcumm9nfgmRGziX\n26HH2xqdOJg353/keRnzS4gqG68lrIvBAw/NLhD3odOmwXvR3btovo35pVZ1y+CXovOBtu5Fd++i\n+adNdMvgqg9dem3tDO4mV4fQ3dtev5X5K5voyQBackA1avAu2tnnOgE8nOf9dulMW8tOmCO5J4BZ\n2TnrenTmb2ft9Ezd11pF3whFng8Aj3joAkgEzRwAPtofapWem6bNSfAuOh1AfxC44aGnA2hjVbfQ\nfs80O6r+kF0wdAZPmKVwe4OWd+RRg6+8ergt0R+26aGrWm2HdgZvoV2mXw2jD+3mqWJrdG/uaS2B\num84hL7TVJ1vge7mHv9ly5/rkz84gt5vqo53RDuD96KL4Tty79q/5r5k7Hk4XYb2DX4FdOmpdgYP\n+tCV52Z+2lvbzttr8LPrBPCwnh9n/iKihdf2krFDOU2TmToDvaovFOpm3b2xzZ/2jUbl+THmLyLa\ns56X7YL2e6YZQGfD6Fcw/02ihe+jfWjTDHDdntlCu4nRtLkQ6j8/wvy3iOb2N2fABIguQxfW9Z3B\nu2g3A/PKAfTLmb+YaO7ZZ2JvmlUd9FDaW3f2WGivrV81gP7XTXTL4DSK9g0+gn71APqHmL+EaObn\nng66NcnQDYV+Tu2if3UA/YPMX0qUdww+hG65WRftT7iJTV4zgP4B5i8lmtm/JqovRRcdg/toV/cp\ng4zXDqD/FfOXEWVNg4+je3NPC+0MvgZex/y+982uE8DDeX6U+QuIpMJsAUxsgwXewXvdOTjfUXig\ntTK7ADiOluXEuQyRLNp/R+5FZ83NOK2B8KXDhFcw/1Witac6tm6q+tCtUJg2IwLvgn4P8AJb0pdZ\ng4dboJ3Bh9DZZXeUvw94zK5aO4MPoXvj0ZXRvwvcsujMM3iwHTr1Zopaw//MLjMMPb8PPGINPh9A\ndzOub/AR9IcuQx9b1bMt0N1QOIL+pdG70f8QOOqoDj30pWmvhXa/NjKq89FZU/WDo6XrPS9uhH8+\nJQDpnMf2tas1JiXbYENjYXcgiZsT0N6EwOsua63fB46ANbDcEZ3Z5ETN90SHfv126NSqloFh8MDo\nC+ANo+inmP8S0SGQAnse2kVh6qQ9f1s8DaBz4AJ40yj6Tcz/PdE+kAJLYOoZXLXm4js9sxhFnwNv\nHkW/nvl/INoHMk/1ldH+aPQMeOso+rXM/yPR0qKno+hWW4+gJdM/M4p+Db535vYAACAASURBVPNf\n3h0tPavsQzuDn17WqV/N/AlEe0AGLDyDtzIu970BjKNPLkO/ivkTiRbWw6cD6N60V3rHK7XQ2Rbo\n6wRwledtzH+WaB9Y2QYbGqf43aNqOjGaw4R1szx56Hkr839JtA+sgYX1ld7BwpZo95J4KfotzP8V\n0RJYNdGhF4W58/LRRft7r7ZEP8n8XxPteWhn8F609Ew9gJbvtk3Okxzw57ZGu545ghbV26DfyPzn\niRYWPXkY6NVl6VaeNzB/PNEcuPBec8MHQ18Ab9wC/Xrmj7eq/beuwHu95k4C4M5Rhg69TaaX53XM\nf4FoDiw8g7fQ3feeXrS2i4WXZnp5fo35LxLNrOpxtDN4C90aWp0DTz5Phv/PswQA4F3MTxDtA4um\nm/a+nhfeafvUmRuVl8Q3bt1U72R+AdESmDfdtIsWR3mI6Hcw/0dEe1b1ENr1zHH0ertuKc/bmT+W\naOF1zuiqaAnBb94a/ZxF71nV7q0LH2H0s8x/yqp2Bg+aaD/jDqFdzts+IjzD/HFEc6s6GUaXNs2P\noC+At+yC/tNEs47B1e5oyXnbo59m/tNW9eyqaDe0urjsZas1rPwzRKeewVvo1jpw0DnB10efA089\nf6L/8y8BAPh95pjohheIo+Zw2NgxkbKtpTrDBImDb9uxqX6XeUJ0BMybPWQbtBsmXA39O8wzogMb\nkpJhdOBdwdFCSxx8ekf0v2eee0l34r11+X0+GEa7OPjM7ugF0bIZF0bQaiDnXQDP7oh+H/PSS7pJ\nBy19/lL0OfDcjuj3Mu/bzDe7KlqC0dt3RP/2FmjjcYfQZ8A7dkcfNNH+SNy/23IcfQq8c0f0bzEf\neukncRUHW6Mri37X8yr6Py8TAICCGUBANPNyQODdQB30dQ8/Dp4Av3WlpsosWtJP0ocOO47io688\nQFgzAwit6i467PNRF4KL3bOOe1YW7TJfuB3adcsroy889MLrnB8F9BkzgMiq3hWd755r3XNq0Ytm\nSCKP62fch46OPdXh1mhxsyujTyx64eWA7dH57iMM99xnJqLIW4doocPm6Oohoq8TwOb5VSK8sud/\n/z6i/7VjX80MgIgmdrY0tvWCLUdxY/8KSIH39DXVr9pdV1Xzcp8S+EijX213XW2DrpiJ6NwujUpo\niDvxqIVeDyQ8QVfNSudx9JmHdiVJI+gV8Nt96FcR6SbXLWD8bw8DLe8c731gdMlMRKdeocg4Wv7y\nBfC+7dDuM4Q+sejE+tg4+gz4ncvQLTfroosOWnwsGnjzkL98AvzeALrXwwvgf78M7Rs8aJY/uBBc\nDo/6XzXg4V002079sNDXCWDb561EF0AC7A2UDRwC/5LoPpABXz3QbEmzSrJVHqoHYsFbiFbABNiz\n06zshQPZY/IRQj9JtAYmwLKDlhqeFfAvLPr/8v4Cu+utiVrRsFWZWg2EoTcTpcAE2Pfec115qKj+\nfqL7QD6KnjRzz/boKXAwgF4B3090DyiG0VNPddBZkxhCv4ko60MXnsH/uUX/vS3QYadiZAj9RqK8\ng66aqh8QXQL/fgBdAJNR9PcR3R9Fz5rpZ0v0G4jKUdUXwPcSnWyBbg1xyPtrvejXE+k+1YWnWtA5\n8Pf70MozeC+6HEi01wlgh+cZIqnBOgBiogA47btH4aaddj8FvonoDvDNfbHYPRFRCLCdsRlCS9Hb\nERDZXe9sd/mXXnm1oE+Af0x09zK0qBhHP02UA3vAjT60q+Kfe6q/kejedmgD5MPotxGVwAI47qBd\n2sus6gVwAvwjonvAtzww+ikiDewNo3NbDO4M/g+J7m+H1nZicGiEYYAlcBOI7F7/FtoZXFR/A9HJ\nKFpmDAIgHY0CbyViYF8mKi3aHaHh2nrhqf56otPL0LFcnTaKfgsRgAOJ3cNo3+BfR3QKfOsDo58k\nUsBhH7rsM/h94GuJzh4G+s1EIXBDpnE8dG9bi+qvITrvoM3u6OsEsNvzFqI5cINoQpQQhfWpPj2H\n6O3b0Yf7/F2iO8C/HGiP8rJ2egvRArhBNCWKN2jIeeiVPfYva77vC/qriO4Oo4tR9HuJ7gJz4HgU\nLWfvxJ5eoX8l0b2rot9DdCLFPEQTD10vEtgrxX20r/qlRPeAf3Ul9G8SnVm0qA4sWnqmQ2dN1TK7\n9RKi+1dF/wbRBbDnqe6ipa1bqkMgBl5MdAL8QB+CL/OxdxPJxpH5KLrV1g79IqLTq6LfRZQC+wNo\n383ipoOJwV9IdHZV9DuJMuDQoiOi0J7raQbczNFj4MuJzoAfvBL6HUQFcOTQSoWuRMKe0lh0PFz+\nvQP8baLvGkDwH7u4/0ecAN5FpIFjoqVS8yCYKEVyCw9R77bceWftRZ6/TvRvdmybdxIZ4BGivS6a\nGcbAmNKe/R0yy6Hh3Xvbr4B+BxFb9CwIpnKXWRMth61HHlp10H+N6Md3RL+diHzVA+jcolVTNT8A\n+jkiBdy0qi9FB8zdOqKroZ8lCjyD96PtrUFBX1tLxfcXEv3EjuhniCJPddKHzrUujImYfYPjgdFP\nE8WCDoKZUjVaKQAwBsxsT7cXdDDQ1ldAv40oAW4RLS5D19yOann+KtFP7oh+imjq0EEQC1cpMIvB\n2bmZNTh1+vXfIXo/8JN/fMP9fxAJ4DmiCDhU6iAI9qIIcVzf9ieO0pcAZkSShVv11yXw+UQ/vX19\nN1ECHCi134uW++eqKirLqKoCrckYcVzTOemhBD6P6Ge3L7ImmgBLpfbDcBFFkI9Day2XO8ZVFVdV\noLUyhoxhZu5Dfy7Rz21fZE00BZZKHYThXLjuKs0mOqqq0KIxgP4col/YvsiaaG5Vz53BfXRVoaoE\n7Rvc34Dj6J9N9Itbo58iWgD7Su2H4cxvaznnq4NWWsuh391jq0vgM4l+eRfVC2AZBPtBMBOuQ0v0\nrypUVVKWkdaClnGm6RxRXlwJvR8E+2E49d3MQ5OgncGbqv2V0p3QTxMtgIMgWApaLi5tocsycQY3\nhvpUC/oziH5ll861R3Sg1H4YTnw366DDqlJaq1HVO6GvE8DO0T8BFkodRdFsMsF0iukUkwniuL7a\nF3/Q/a8SpbQxbhbPP+7mNvDpRK/cosGeJZoCiyA4iqJpkmA6xWxW3+0u6KpCnrvPtCxRVQzIlRH+\nPlvZuf4o8KlEr94C/bRUGQfBURRNkgSzWa26i84yFMW0KHx09/SVR4FPJnrNFmgXjI6iKPEN7tBl\nWV/5nedUFNOi4KqSG1EE3TpU4zHgE4m22T79lJTw++jZrL7lvIvO85ln8KqpWgz+GPAJRK/bGr0M\ngqM4jluq/Rvt8xxZRkUxK0uItftUZ8DjwF8mev12Bnfo6DK0KoppWTJgtDbNlRhByykgW6p+mmhJ\ntB8Eh1EUTSa1m4nB3Y321uBKVFcVe2hftaC3bGsJwftBcBRFoUj20XJzte1ZKs9nZclaG611R3Vm\nj135JKLX7oSO48A3uOQeH51lgajW2gyoloPtPoXoV/9k5ICPagJ4N1EMzJQ6iuPZbIbFAvv72NvD\nfI4kqVsLz/UmAHfXSgwkgBTezO3K3qXR8B1EE2Aq0X82w94elkssl3VIEnSWYb3GaoWLCxmiTuT6\nJ+ZSbqW33KlF39rCTZ8jmgGzIDiK44lDi+o4BlEd/VcrrFYIQ6zXACZAVVXujhepSEs89O0tOuez\nRAtgHgSHcZy0VDu0U71aObS26LhP9Tbop4n2gHkQHMVxMp9vVHfRFxdYrWR6pFe1Q+8Dt7cwuITg\nRRAcJUncUi3xSNBNgycW3XIzH31pXJDEMw+CoySJZrOaK6oFLTePi+oggFLk3MyYXoPvA48An0b0\nqstWm/dFdRyHYnDpXNMp4hhAjRbVq5UceZzY+8ViT/UEmFn0jS0GWG8lOpBMnyRhV7Wg07RWvV6D\niIgmRdGrWra5HABnwGcR/dJlBt8nEnTQUh1FYG6oDgIopaStLbpsGtyh/yeif/snIAd8VBOABvaU\n2o+i2WyG/X3cuIEbN3B0hL29OgoXRe9/GAdBwRwaE9prAHx3ke2a425KwESpA4n+Bwc4OsLxcY2W\n7lEUWK1wdoaTEzcjRMwxc8EcydSht1Dmo8fflAOLnjjVx8c4PGygLy4aaGYyRtBOdWQLkx167zI3\njXz0wcEGvVggScBcJ57T0/oNjBnGKGNiY0R16KmWgDgDlsDFZZNviaAl+gv6xo2NakGLankhAMDs\n0KHWvrWd6uXwufbumQITpfbjOJ7NcHi4QS8WDbSollkC5oA5NqawksMmWjLf+jL0HJgEwUEcR061\nGFySPTOyrK3amMCYiFnmpkNvAdyNcvaHL41wK1sLiw4Xiw364ACLBaIIxmxUSypiBnPo3GxA9X7f\nxW2tQcaeQ8/nDYPP5zVaVAvazsuHxkROeJ/qA+CDW0w6iZsFovr4GDdu4OCgH21nhCJp645q3+Af\nvp4CerjPW4gOiSZBsD+ZYG8PN27g0Udx+zYeeQT7+3U8Svv9PAqC0JhAbimybRZad5kCM+/o+f4R\nCtE0CJZJ0oOWnrle4/QUk8lmTqaqUFWh1j466ENfjI5QDohmYbgnqo+PN+jlEnEMY5CmGzSzm56O\n5CJcwKkOPE+VLVGr0YHwPtEsDBeTCZbLHrTWteokaajWulZt0YFXnSLo6Sj6aYuet9DHxw30yUmd\n+D2DR4IW4Z7qyFM9MjBsoPf3G2jJPVpvcp68+VmDb9raXgziJyFBjyT7Z4j2ieZhOJtOsVzikUca\n6ChCVY2oDpQKLTrsM/gIugJmRIswnLbQN25s0KsVTk5q1S0PV6qr2nezkWlxAhKlFmE4mU6xv99A\nS+4R9P37G4P7qmX5vak68lSPDOxCIFFqL4oSGVrdvIlHH8WtWzg+xmKBMERZ1qrlRcRXLSHFullg\nN5TEdpQz3eKt6zoB7PBMZVd9FME5ymOP4YkncPs2Dg7qnnnRH0spCIKqUraq1x2249psAlTDDTYF\nIqXmUQQZCPtoSQBVhYsLTKebl3T55LkqyxZXeScBOPTQYsBkCH3rFg4O6u5xfo7JpH5TznOkaY0O\nAlkrU7YwJmiqngJmeF5iDL2/30C7aShRXRRBEMhaGdlKJEd3L0BmYDbmTURLIFJqEcc1+ubNDXq5\nRBShLHvQeY48D8oyUEpUK2//fdhE96p+A9GhQ8sY/OZNPP44Hn+8RktQODurDd5UHUpbE6mmaj8g\nmoGQ9DqiYyAKghp9eNhA7+0hDFEUOD9HkmwmZKStwzCQdVEP7bd1Ypu7N/O9lujmEPrmzQ367KyB\nFoMXRSDrogOqE6u693kd0SNi8CTpRwcBiqJOtz5aVJdlMGxwUT10o8rrxeCurVvoxQJBgDyv0TIX\nJJ3LqVZK2Uok3+AOPb9+A3hYzxuIjohCKYpwMyG3buGxx/DYY3UUFkfpfZQipUhrEJHsv21mgmjY\nV95EdEgUKrVBHx/j1i08/nide6Jog5YpEemltkqH3GNLx7qhoddX3kx00FJ9fIzbt2u0ROE8x3Ta\ng5YJYg/tq74U/STRAVEUBDPpmV10GCLPMZk0ZmO8Kp0h1X4sXgxMeYVEURBMpWe20BKFs6xGuymR\nJEEYNtDeGLNr8N62joGQKA7DiaiWOQGHlnjkVKcpzs83a5WCVkoKY8j7+GgNxH3oCRAQxUGQdNGS\ne5SqVcs7XxNNShERBlSLhxugGJh3ComSIIgd+pFHNui9vRqdJA20VOkEgfKs3VKtPNW9k40zICBK\nwjBKEsgkjLwBCHqxgFJI082brkNHEYJAiWqvFrObBsxA9dcMCJWahGE4mWCxqBOAoCX3ELXRk4lz\nM0G3VHfRly5CXCeArZ7Edo9AQqH4ikzE37ixiUfM/ZOdUkAt7SUTeX2hIekbGEaAIkqCQAl6b69G\nyyTp/n4dFIzBalX3Sds36lJiIiYCwB7a+Y1LP93hcCTdIwioF71cIgiQZYNoK5k7qsnLfEnf+4dT\nDYc+PGygJSi00K5GkwhE7kZ1DMTipK9zhjYoQOqdlsvNGsCNGzU6TRtoybWewbvWdnQ3POz15rZq\n380kFK7X9bumqwHzDW79jZvWvhQdAUqpJAzbBj8+rmckfHRXtWvrAR8LAQNMOtxXEx05dMvgDg1g\nvd685vYaXFrcU43mAKur+peJbnXRTrVMAQFIkn6069TW01qq1bDqXyR6TNpa0PN5rdoZfD4HgDhG\nWTbQQdAwOBF2RP8xe9RHgfGzstmVKAwCSA+RikD38QNQ/xwQ+Vdsu81B7F3OIHMyrYHhz8vsjaCj\nCEkCKY+bzze1mOIZ3d7o9UnH9emtkNQaif9bX7WgfdUO7cJuMxDID6ZJb0Vk1zlbbvpLXdVSG9dV\n3RcF4Gxrv0CX7lS3OtCviGqloq5qofeim3TTvFS9ZXCy6M9u9t5XiWpBx/GYwf2GbsV9ItNpa+60\n9Wc10a8mIjkcoqXaGdwNewXdZ/MR1fDeAz6jiZZvtUG7ctsh1S108waxXrSb7fz0JjqR5nBt7dDj\nbuYMbq3N1sm5Y3A3GP+0JnoGEBF13WwbdFN1t1M7dADEwKcQXb8BPNAj4YmJlFKQHOAcUVZmtK7r\no8uy/08wa7s3x3gf313czHjLRxtoobvdibLiKktDQi9LWQWV7UgyFpNNAKbzYS8aBtugfdV2O+gG\n2kEzsxlV7btpayaEu6rdmEsMLhOyArVrv/VXcie/e5t0fDq8l4C4MxCWjk0jbS2T7100c2vPnfag\nTnhgD2ePO67MRLVqpdpoaWuZC/Yb2qGloQcky8fNiiSdWS+x7cbDncHd2uMQ2hhYB/P/bal2Bp90\n0EwEpfrdrNW55NNS3XQwPeDeQQct4xvqdi5R7TrXkMGttVuqfYNLW4d9aAaISPnu7Rvcbm9sOLk4\ngDG+6iG6W4CZXq8BPPhbhnHrSM45qgpFgTTFalX/7+s1zs7Q9w4gp5dUXhpoBQh/ero1PjJExnFd\nb5TloNWqft2WKUIpUs4yFIXzmNKYytsw4kO1hw76TGns3FEP+uKiTjDrdQ9aa8hmKKe6qd1siXZ0\nKb3I87rkX9Cy5OCjbXQoBS24YbTqRTcz92brk5SBS+fvRVcVjKnsLrBuQ8u/NKLapp/GnluHltAj\naNn04Ku23C7aVx1siXb7j8TgQ2jb1qWVXPVZexuDN1T7uw2qCsbg4qJGy7Kz72bO4AP9y58IGkM7\nN3PosoQxOD8fQoub6WbXNn0e3kKzM7hzM9/gMukk806yy2S9lrXfRlt7XNNncKk+iK4TwAM+BtBE\nsq2/0SfPznD/fj03KlH45AS3e/5CYXtIJcmg00v9NRy/FsjdYVRJyGuhieoFWCnOu3cPp6d1VMpz\ncdPCmNKY0kO7jeMO7dzUX4HYoH3VstVA0BKI0xT37+P+/RotVQplWaNFrNPuHY2gmwuz/s4s46vu\nooF6FXS9HkfLpzcm+qrbbd1VLQafzQBgtYIxPWgbFwqB2gzUEq69S8f60cw9qmczMNcLsFKS2EL7\nBveTn3cmxDi6GjL4dArmegF2tcK9e22D23FG6Tt5R/XlBncFxLLvSdDGIEnqyldBn52129oZfCD5\n9aJ/gOhjnTe6+OuW9AXtSvscerXyc4BILvskV81+7aNfTvSEaxfmxI0wpLp3MoHWG/Tdu7h/v85A\nHrroWNtv6CH0dQK4yqNtCCuN4aoiiQinp5jP6yoxqU7LMpyd9SYAOTZLPLXsXGdRdVbqGmj5ZT/6\nO3Seb9Cnp7WveG5aaZ07rrdr3Pcbv3AiapZmS+wu5YXUxcG7d+u1X1eLcnra7SFVVQm6sJLL5m0e\nLdVJVzVz2cp5d+82CkJ6VZdl6VR73NYPjkvNjOtubS39OHh6WpfYpummFqUXXVW5hKRm+/YaXHk7\nwL+H6OOcfYbQriDk5GQTF2QwXpaFGNyYonlPi/8d/DVhdzzDvyB6gfWxshWMZHjh0OJ7d+7g5KRG\n5znKsvDdrKO37Axx3PODRI/JN2QuRLVEfx8dRdC6R3WeoyzzPjdrqabOLbgy9eS+YT96va7RMrrq\ntHU2qtpPAK1bXZXrBcyFMXNBX1zg5KTuU6tVA33nTo22qlvoluTSvmh2DX6dAK7yyDkbJXNuTFpV\nM9daYVi/pkmNsBQj/vmev5AZk8uxvd75MK7NdKd8zUfXx89qvS7LWZbVhWiCPj9voE9O6tGZvK4W\nRVpVuUW7s0p8uu4UDzRUy/GzxqRlORX0vXsIghotW9Xd/kz3/pFlKMu0qpyb9qo2nZXAluqCOdM6\nK8uJTHANoUW1l3vSqsq9HOBD5WceQH8n0Z+ywjOt87JMWmipNHX7M7torTNjRlRzMwoH3teoG4g5\nM6Yoy9ihlapr/93W0PPzjcFXK2QZl2XqrO2h/U+rSjL0piNKa/NM67Iso3F0UzUXRVpVtYd7R+IU\nHbRT6nKPdiZizo2pyjJM03qXg1J1cbOEwj60EdVai+Re1S7utxKAdl/VmFxrXRRBCz2fIww3aHnr\nslFYF0UmbT2sulWj6Q+tSs/NTFEoQcv2ujzfoKUh5OXevgToskxd2gN6Mx95NqfrBPCAT32yFXNq\nzKosp1lG5+cIwzoGiY8C9ZJA37PxFebc85WiUxnNHXQOxBY9k8l3QWfZ5qwSQctkpe0e66JYV5XE\nhZw5t52k8M7q2kq11quynMrfd+jTU4RhjZYJ07Mz56Orolh7kosOurgMLaozrVdlOZEeKOg0xWxW\n/1yW9QqEp3pVlmlVpVayqM63Q8v/GzG7tq4TQBDUQ29Jvcy9qi/Kcm1DYb6j6gZa61VRxBIUHHo2\nQxBs0L7qPF/ZKJxZdL4jOmTOmFOtL4riUN63WqrlLDY5aaql2rZ1r5ttr/qiKA6cwWX869DyFuhU\nr9fI81VZpld1M6c6Z15rfVEU+061oOU4NkH7qtdrcTO/rVuq823QQG6MqF620NNp/bNTbdHcVN1r\n7QJ/gp6PRgLI5dYF8dGyjLNsX9brqwppiskEQVBXhuT9QTWVnmk9I29+WtVj/tA4kyI2iUdVFef5\nvmw29n3UzZPIsvB6jTRd5/mFdRSHbn2KZuLhJtqpXhuTlGWcZUtftWxI8ado7GeV56uyXGstqrPL\n0G69wUeHQOTQabrnLCxLZA4tm1FloTJNV3nu4pGvuvB+KJuSffRLmF9BFHhtHWXZ3vl5D9qt18kn\nTS+aqlti5YcR9Jcz/yhRCKTMa63PyzJK04WoljyXJHUCcFtwLf0izy+qStD5gJtVTS4DbrFnBWRA\nAGReW89FtRxF0EVbNzu3qrNh1bpZpMiAOxl0DeRSEMW81lraeuZYXbSVzL7BmYfcTHdKrjdd0qJ9\ng8+cwVer+shxtyJt3YzT9KIoVlVVu3ef6sKrN+MhNHONLoooTacuu3fRVrWx6LXWXXQrnqBTdX2d\nAK74pEAIEHPCHGkdFAWIlswkZwRKa0lQHigDrX2UOQPkk9sfWuXDpnmjWGYvjF0ZE1VVkOdEtHSD\nXx9tT8rVeb4uChn+O0fxe4ijd6u2i45qBSQWjS7arZ5Z9CrP12Upbx4pc7q16ryJDjroPekPMjPr\no/MceV6j5aXHGGfw3IMOqfb3oEkoDJhXxoRlqZQC0Z4bd/ehqyxbF4WMwdfGZDYutCT3qvaPgE0t\n2le96FVt27rK85Vt69SYjXAP2g0KrXj0Vcw/YI+USbSOqirIMgYWMuQXtDvlqShEdZnna2lrrVOX\n7L2Q5KtuVevDy7g/SKSAkDnWWgzORPPL0A03s+89LdVZR7KPvm+v2w3F4GUZKAWimXvRcWgp+c1z\nZFnhda5LVfMA+szeZS1nuoVlqbKMgX60bevCtnVq2zrrtHUXbUYPGbtOAFs9K6nRBmJjAq2pKBgo\nmedVNckycpeiSIMNJIDU3lWbeT/kndbSgH8c0EoKpcVRtKayNEBpzEwm5f2rYLSuyjIvy6yq0rLM\nqioTBzXG4Xx63vES3YxHa1HNHIlqH926hcaihSuz/5lF+x/5AkUf+nVNdACAOe6gJ1nWKhKvyjKT\nTxOdMgvRV110dtDoTlsrgJzqomig3X0sxqCqqqoSdFqWmdaZFxF8qPxcXoZ2qiPmoKrkJtjCmHlZ\nJv5VMMagqsqqqg0u73l2DN6NCGkTbQbQojpmVlUFIm1VJ2naRltrb9Ai2TO4U101JfeiCVCiWgzO\nXGg9K4oabQ953aBlhamqMi/Tpx3V4+ivYf5u2XnHHBmjtEZRaObCmFlZxm5LuUUXXQ/3hlZp81P1\n9Wv3fDXz9xCJ6tBzs8KYWVE00FpD66LXw5nTjurMe+kZcrPrBLDzc2YP1giZ5S4eXRSFMVlVxUEQ\nBUGglFzGVOl+a6/7HGXd8c5ua53bLd0RMxnDVSU+mlZVEgSRHAli0ZXWhayJyby/fSuX7uGg8oPp\nRISqg5bLyiNRXVWauRR0GEZKBUoBYGMqY0qtS61z+ciFlBKJLlM9ghaD16qBwph1VSVF4dBy/0mp\ndWGF5/YuTD/4+h/TCQot9IWHVg6tdVqWsad6CJ0Zk/eh182dWbpP9UVLtdZVUbi2DvvQuf03Y869\ndNtV3aKXHbRqGZy5NngQhEEQyF5fKboXqNQXaJ176CHVfnN30XLtbcBMWrOtjUlt51IeutS6qKra\nvbXOmTPrad227kb/qk81i2qtGahVl+UGzWzk5H2Hljs4hWvTbS/ab+sh1aGnWgo9xOAbtNaurRud\na1S18S4fLK8TwAM+H7IHCsp4Qe57khX8SKnIngglV0ENJgDrKGv7KZuOYuwVev5zx+YeQbMxlS0e\niJUKm2jZEVNKLSBzYUwO+N3DR/sDBPm00HctWoalxqITreOy3KBdD5GaaLm5VF6K+1RXHXRX9T0g\nBDQQONVVlRvTRWtmbdGFFd5Cp6Po1qLNfZtxnWpdVYUxmdZRVYVEPWhrbR/dMrjui8It9InNuHKr\nMGstoTDROlKqha4kILqGZi5suu0avJtuR9AAjNYVc21wpYI+dGFtZGyApAAAIABJREFU3mrrdVM1\nNwc3vWjlqTZWdXwZWspghN5r8JZ7V507Cc6satVRLQaX09aM7+GuczUnnXx0d1TXi1ZNg9cXzXtt\njQF07qluGbyFFtXr6wTwgM/LmP++PWKlTstEBZAZExG5nikNNjSJlHs+ugLWnTkQKQ5rHVL/rU20\nBiqtC5m1JAqaaDkJQDbFuKKIvM9HudM9ys6tAN/M/A/sUSdywoGg41G0fFrotVWddtCi+qyJ/ifM\nXyP7n6XnA+UoWrY+ObSbkPUNPoRunQT3TcxfQ6R91cbkgtZ6S7Qz+MousfaiW8c0fiPz1xJpX7VD\nWzerZ7Sb6FZb+6qzgbZuncv/j5i/jkjKkWHRYvDQRzPLMLmLzjoGz5se7q4Ibp3L/w89tKh2Bm+h\njd0lVw4YfD2AdgZvnbX+h0BoNwqgY/Cgie56eN5n8KKvrYvmOhOAD9rcQ622JoqUCoAW2t3/1dvW\nqyZaN93sNdengT74c9eukYp9Zewjh/eG9rT9kQX3VSco9Dpo0dda92ylNuyJDokxMZEc1emjtT10\nod494F0T6ncP7gwTSiAHfq0PbZxq5hLIt0Z3o/CF/eXuveFv6KDv2+kChy6MiTpoCQqbnXq2Kq6r\nGn0G763ZOrEBq0YzJ0QxUbgL2g8Kvejea6ruPwC6ZfCVHfq1QvCQ6vv2uxm7BS+36FCOiuugW23d\nGpC20HrU4NqO2Z1q19Yj6K7BXaZHR3XX4P+c+aVE2tuK3EK7DSKXotd2cpWbUXgI/d3MX2nR9dST\na2tjumi3z9lva9/gQ+j0ugz0oTzfxfzlRDNrXymQj+XAZObAC4W9R8xfNFtLd7qHBOveO6q+06Ld\nb06YY+aQKGT2o7CxgdjtNOkGBbML+juYX0gkUVgi9Zbo3ijso/3B0cXAW9cLrcHrsPVQ0fKb533o\n9wEfayv55BsmzDFzRBQMoMvOrffO4DyAPutD/wHAwLRp8GgYXXXa2lfdQrvof9KHfr8d4jivSKzB\nx9G9UdgFL26Ob+72oT9gxxktg7fQxkXDAfTam+5oofPOq54biUsF2tXQWdPg6Lz0CLr3RP4P2WlA\nGejMgERul+xDt9ys+/IxhP7l6xvBHuJKwKEtqc6BKRADch2ospv9hhLAuddautlaLg5mnfdE93wY\nOAAKFxQG0K0xZisB+HGwhU69qvAuet+qFnQCRMzBKLobhUfQQ6+od4B9b+uyU92Lrrz3iVY8GkH3\n3gv/M8xfTLT0YnoLrQZG1mUnHnEHXVr06/vQP878JR46H0XrvrZ2Bh9Bv7EP/aPMX0q011Ed2usG\naQDdjcLoQ+fAGnhLH/pHmL+MaOGFLYd2Hn41tHOJoXnwlzN/GdHeVdH+OpOP9sc3Q+gfYv5fiBZe\n0yQdD+8OHXoTQBftDP7H/vnoJYAfY/5CojlQAgvJ2LJVyhaty/PYQB1R5gWjbmtlA+My1zn/mkVL\n7hFfCTw0d8Z6ZXOQMoK+P4x+BfNfJ5r1qVajaN9HeQCdjl5d/SMe2qkeQlf+5v7L0GKWkZuSfpj5\nbxCl9k+NoHVzLqvw3rfgof1xWTqKfjnz3/BUT7ZAdw0+gh4ZEv5r5i9qqo4fKvpXhtE/5KEzz+Ct\n3MMDCUAMTn1oyXmvHEb/NvACYG3/1GQXtEsAQ+j1KPp3gEdtdXLmGbybcY13SlXRNHgL7Tw87ax5\nXCeAB31+gvmvEK2BDJi70VkzAWBgllPmAX1/Yq8u4gJ402hr/RbwhJ3iHEKPROFetJsGeXIU/T7g\ntl3GcOhwFO1H4Rba1QLmwDnwtlH07wI37RTnCFo3Z1dcUKAO2hn87LK2/j3g2Bazzy5D+wlAgsKD\noP8AuOGpTi5Dt9q6Fy2/cLoF+qipWu6U988UM8NuNoI+uQz9fuAAyIC9psFH0M7g+TB6fHwD4I3M\nn0R0YBtu5hl8HO1er0fQ90bRr2X+ZKL9pmo3pqQOupUAetHiitno0Oo6AVz9+T3gCFjbBvNHZyOH\nLp1aT6K+0egaeO1lufpZ5j9HJOhlZ0xKAxPN8lHNYYKPXg1Mg/jPU8wfT3QApE3VvS+qfigcQrvB\n0esuQz/J/BeI9oG0+f4xhHbxqBxFrwZmYPznTcx/kWjftvX0AdD+kPCib8W79byB+b8hWlrVrbYe\nybgjaBlkvPEy9OuZ/1uiPU91vB26ah551kW/+TL0rzH/dxbtVIeXoXPvLMUWesvxjQTiv0S0sAaf\nNNva/7OtRZdetMv058BbL0O/xqKd6t6BXfflYxx9Bjz9J2D4/0eQAN7O/HFEB8B5003HXwLKgdYa\nmQ7uPs8x/xmifeDC85WwOQvUSgDsTZe3/LjcBf0M839MtPRUX4pG5xxEH73eIg7K8zTzf0K0Byxs\n54ybY9Ju7hlHr7aIg/K8jfk/JdqzqsfR3RM3W71Xct6W6KeY/zMikTz3DD6ELvrOc21l+jdth36r\nRfuqd0Ubz8O3if7yvIX5PyeaA3udFz7aEe0y/ZboJ5n/iyY62gLdGva1Mv2TW6P/LNFsFN1KAGoU\nfT6w1nKdAB7O817mA6IjYO71kGD04oWi+bJmvEnwJ3dpqt9iPiI6GEYb73IPf7G0i17v6CXvYb5B\ntG9Dkh8XPtLof8f8CNHSQ0cdtCvmG0FLCH7rLujfZL5p088IWraYqgG0SzxP7YL+DeZbRAsbF5KP\nLvq2l37cgtOWaD/6ry6b5Ws9v27R/pTIlmhutvXFjqPgdzM/6uWAZAu0e61voc+BZ3ZBv4v5MaIZ\nsOy85u6KPgOe/RMT/f9oEgCAE2YAS6KZDcTjKwF5Z/JHNl69Y/emumfR82ZIcn+fbJgImsN/9mpY\nL4B37o6+66EXXlxooYNmz2yhz4F37Y7+MDOA/aZqH628JfEu2m03e/fu6A8xE9HSJt1kF7TfLX99\nd/QHLXrRDEk7oU+A39wd/QFmsvl+1kEbyx1H3wV+68HQc+8Ne3t0ftUh8PuZFdHSm+rcCS0D8Kuh\n/5A5sG3tDK6aaNev6aGirxPAFZ8zZiL6oB2qJJ1rvt2TejWL0jfePtxUv0Dkphq/aODXBA1g5s0R\nx3bONPAKCaiJzkezzvZoaqqOLLrrow8RfTqAjmz3CDpDQkFnownvUjQzQ67wBqYddOgFhRZaJmQv\nRcvi3qXomTc9vQ06G821Py8nvgEl8De3Rvtt7YdC7Ih2Bh9HBzYabo9OR9P8pWjTRMub7kcHrS06\ntG4WNz28lXtc9Je5hF/fAl0Af+uPV5II/2jxzlNdsWDvs7JNVQDv6WuAXyMqbehceCn9J4lWwLld\ndPo/vP+2i275il8sL129F/1aoqoP/RNEa+DcLjptgw53RL+GSDfRpUWvgAu7yvd/PgC6GBiEboP+\niuZ/+HDR8vsLb2n6xy26HEV3A7HqoHPgtwfQlf1P9rw1wy3RUy/97Ir+VSLdh/43RO4kg5dsoTrs\nQ8ukUwa8t4N+juge0EJLW++KjjovuPBUd9HPEt0fRl8AK6AcRU+b6ccf1Tl0Bryvg36a6NRDL7zS\nux+zqrvo6wTwQGlAmq1/GgH4QJ+tf4PoQ8AEOLSBG816FamukxxwCnw9UQZ8YycgCjpu7g+Qr6IH\n0O8mugNMgaNhtGyuOQdOgK8jyoB/PIBO+qqnh9DvIroDzIAbo+iVRX8tUb4F2i+IqoAP9qHfQXQP\nmAPH9hW7hc481d9J9CGgeEjotxPdAxZ96LKj+juIPgzkwDcNoCfN+pxx9HNE94G9LdBnwLcT3bkM\n7dfnjKOfJToB9oBHmuiqaXBR/TKiu1ugW7VYJfChPvQzRGfAArjprZ2YTluL6pdZ1f/3ALpVnzOO\nfproYgDtDL62qv+ZVb09Wgx4NbSv+tuI7gEZ8E+et5kg/A/q2zDzq15FvdOaPav/RAnwGDAhion8\nqUY5+qOwZ/5JoBHvvwd8JdEF8D19A4ctnzcTTYbRctqJjH0mHv0u8FKiC+B7Hww9BZ4AJkRRH7oY\nQL+EaPVg6DcRzfrQ7hQjQU89dALcBV5MtAa+7wHQbyRaAB9zGbql+g7wIqKXdUC7ql4ALwDkqBnl\noZ2bZU2uoF9I9O0PgH4f0QcAQTvVmznrAYML+suJvuMB0O8hugPsAS8gSoAR9KTZuR4c/ZtE94EF\n8DGj6MzaefLwVP+GzbWHQ2h7gN2WBr9OAB+p59eJMuAI2FNqqtREqcg7elCO3Zdj/2I5HsQbWUsH\n/iDwJUQv373N3k2UA8dEC6KZUkkTLYcOCjpiDi3avfMq4ANXRb+LqASOifaIpsPo3FOtPLqgv5jo\nh3dHv5OoAm4SLQbQcqC0QwdN7oOg30Gkgdse2j/s129r3+CBZ/CXEn0AuAL67UQM3NoOHTXbWj4v\nIfoA8CO7o58jAnCbaD6KzuVERWtwn/5iog9dCf0sEXkGj5vojZsZE9kjH3xrB8CLiD58JfQzRMpT\nHSsVKeXOjq3kAG3mwpjIHvnQ6lwvJPow8Ird0U8ThaJaqQlRolTYRRsTMzuDq+bny4nuXAl9nQB2\n7hshcINoPwgWYRiEYX3tEREAMibUOtQ6qarcmMAYZQzZVmkd5PmFRD+xS4M9SxQBx0otldqgg7qI\nlIyJtI6qKtE6a6K7B4h+AdFP7YJ+higBbii1HwTzIAjk2qM+dKR1aIzcf+Crdtt9P5/op3dBP000\nEdVBsAhDJZIdWutI60hrrXWkdWDR3Y34Gvg8op/dHX2k1DII5h200lppHWmdaJ156F6D74p+m5QV\nWtXk3AwAszJmCI3OIf67op8imgP7VvUIOuqo9o/RN8DnEv3c7qr3rWp00LHW8gn7VPvbWa6A9lXD\nXezlo6VzEfWqvjL6aaIZcKDUXhjOXafuQ0fSr/vaWj5/hejnn1c54HmWAJ4hmgJ7Sh1G0SyOMZkg\nSer7dYnqa6DLEkWhimJalqQ1AWyMnEbb3Yn+OUS/sOWOKqlxDoLDMJx20VrXd58W/z977xll2ZLV\nd/53HHdd3jRV9aree40Ra4zGadB4I7wdpBmBEAgBmo8zH7DdI9CsQQxGSMASSAgnBEJ4aKBBSEgM\nomm6ad/9bDs8NF5N9yuT5t5jI/Z82Cfixjlxzs17s6obHuRZd9XKei8rf/nfe8feEXHCVKqqZnWt\ntIZFh0cMlcAnE/3sjjuqiBbAMoqO4niaZZBPD11VqCpV17O6pqaBMaFqh/5Eoh2POXya6ABYRtFx\nHE+EO5m0jbOLjobQ4cGTn0D0yp1Vt+gkyZzBBY32esUWXVXzplGB6rp7xNDHEb1qH/RhFB0lSeYM\n7qNtmAl6THVt30J9DNGrdw6zJdGhUsdJkvq+drd4yg3SVRXV9byuSWuHDrdVF8BHEf3ijtsVLfpI\n0M7gATp2aK3ZHfUcNK7d0c8TLYmOougoSZKer+VmR+trh2aLHjxh4iOJXrsz+oDoKIqOkyTu+dpd\nXl3XqKq4qmZNI6pNoPoKBr8uAHsPTmfAPIpuJMlkOsV8jsUC8zkmE8Rxe6VwWSLPsV4jz6HUpKra\n+JDbvuy0new/OARuAx9NdOmdD8/J4v0oOknTDXo266CLAnnefgQtmciYhjnzAnQOHAJ3douVZ2Vf\nTxSdpGnmq86yYTTRFDBNE6qeWvTju6GfkTXdUXQjTdPpFIvFRrU0D7ns2xm8i66ZM6ACpkBpDX5n\nt8b5FNGhoLMs6RncoX3VZdmivXPnJ0Dl+fpx4COILj0/42lBx/FJmiaiej5vDd5Dr9eIIh8tJ85n\n9jTQKbAAjoAndkM/Q7QkWkbRjTSNZ7ON6kG0GLyuHVrCbGLDzKF39PWhRUezWavaR1eVb3ASNKC1\nbtzsvG1cB8AR8PhujauteVF0I8tUT7VSbeFxqouCiKbSrrV2Bne+duiPJfqFHdr1gY/2VftosXYU\nqaKYyOHSxmhPtUT4AXAMPLZPV+O6AOzxpMBEqeMkmcznWC5xfIzjYyyXmE4RxzAGZYnVCufnbbeF\nCMwZcy2ztID8mXplYAmc7JCSJsBUqeM0ncxmODzE8TGOjrBcYjZDFMEYFEWLPj93g8eMuW6aeit6\ne+P8JaIpMI2i4zTNQtU99NlZiwYymZonqrtoqQFL4OiybunbiebANIqO0jSdzzuqBa01yhIXFxuD\nO9XMNZGoTj3VUn6OLmshzxMdiOosS3poKQBaD6hmTgVtTAKkXYOL6sPLhiDPOnSabtDHxzg4wHQK\npVp0VzW5MDOm52hn8CXwSURbzjGVcd5MqeM0jReLvmoffXbmZmbIVy2R1vX1IXB62UhXyu1UqeMs\ni+ZzHB216IODDTrPW9VnZzLdqpgzY0R1bFX3fH0KfCrRT42j30p0BMyi6DjLlFN9fIzFokVL/6ar\nWo2onnjoSw8NfIucRxBFJ4L2VUsBaJq+auYIyJhrINHacZ3BpeieX08BvT+6/0uigzieT6dYLnHr\nFh57DI89huPjNgs3DVYrnJ62zmOGMdA60joxJjYmYnaLoP1GcjBy0ZL/1uGA6CBJZtMpDg9b9K1b\nOD7GfN4Gyla0vDUaRFdb0bVMQ8fxNETPZlAKdd2i01QCFFpD61hrkTymernDbdeZUgdxPJ3NcHS0\nQR8dddAPHmy6S8bAmNgYyQjxuMGbrdwImCi1lHGeqL59u0VLFq5rXFyEquX9R8wcDRlciu72sy0T\nIFNqmSSZU337Nm7ebFUToapa1YIW1fIiRFQTOeF7oTNRnaZpiJ5OW/TFBR48aAuPqDYmNaYU1URR\nF+26GtsPE50BmVKHaZrMZjg+3qAPD/toZ3BRbUz77t2qTvZEzwWdJLEUHmnUt27h8BCTCYjaToao\nFoNrDa1TrUuLHlR9cFnFPQCyKDpM02g+x/FxixbVDn1+vkE71fIygCiyr8GTrq8X+8yyXheAy5/X\nE90E0ig6yDIsFjg5we3beMlL8PjjuHGjzcJlibOzTTfNzleirmOtI6XknqDILh6Iu72GsVjZoNMU\n83kfLamwLHF62gaNj26ayF6EGwFqBD0WK28QtFIDqk9OMJ+DCEWBs7MBdF3HURTJ9XgeV/68FP0m\nohMgjaJlD33nTqta0FLziNwUraAjpSJjFJESm3dVT4F8vCf+ZqITohZ9cIAbN/D443jySdy5g5MT\nzGYANmjAvXoRg8daq67qHroAPp7o50cWFh8TZWPo6bRFSx4EegaP5L3okOrMoseGPm+16IMQfXzc\novN8Y3CtUVUoS5mhblV7h1v00OX4lMhTREdEkzheTCbDaGbk+Ua152uSCDfGLYbx665Dj401nyY6\nIprG8VzQN2920JMJmLFed9Bi8Lom8TWRLzmyuVjQ1fgclEx5TaNoNplgueygj44wmcAY5Dnu3w9V\nK6eauSc8sTWgAT6a6Ht+a3pdAB7BMwNipSZxnEwmm3z05JN48kncuoX5HADW67adVBXWa6xW7mWO\nUkoREZGsTun5LLWpYfAN/hxIlJrGcSwx6qNv3tygJ5MOerWStQSRkL2TBgbRW1RP4zhy6Dt3NmhJ\nhatV204cer1uVdsb2EW4LJVz7XM7egokSs3iWE2nA2hJCqK6h5apUqe6a/NoN3RMNItjcvlIas8T\nT+DGjRbdUy30JEFVtb4GlFXt52JBz7aoJpolCUT1jRu4c6eDNqaNK1+19bWQ1VbVs/E5xtihl8sO\nWmqPMbi4QJa1U53O4EWx8bXQg6wk6Pk4OlFqFD2ZQGtcXCBN+2hRLVyxuVXtGzwbR2dArNR8EC0F\nYBCdpjIXpJRSWm9v14M3DL6J6ABIlJqnKWSUKQXAobMMWrezfCHa+dqLMfnEOxj8ugDs/cgd09M4\nhhSAoyPcvInHHsOdO7h1C7NZ2zKllyTjAPcqv00I/Ye8lcvis3Ai6JVEd4BIqWmSQPKRj5YsLC1T\nekk+2i5OlQd2ZWRYBrKhFUGvIrrdQx8f48aNDVqSguRBH23XSpK8BSFyS9aoqzoB9NDQ59VEt0L0\nzZu4fbsdAUynbfMwBut1Bx3HUIpswRXVvnDXTcuGxh+v8dGShX2D37jRJgXpoK3XOD3FdIo07fha\nPl3VvawUjj9eS3QDiKJogxbVgnapUFLDCNpFmq9aeQbPhsYfr7sUnWVoGqQptG5n/CYTl4zE4IPh\nTTYrCTocf7ye6IRoY3B5yeR8LamwaVrVg+ih1kVBpzgcBLyR6JgoUmqSJJjNsFzi5KSdfRJ0mraq\n3RSroN0KUXE04NxNQ+jBQUBEFEVRi/Yj/PbtFl3XSJI+2lcdoP0+VjJ+sM11Adj7ISJSKo1jpCnk\nZf3BAZZLHB62r8hkKtatHnMreZUCEcsHgF2t3GskMWCGHDaTjqSgswyyJkS4Dq11i5bQdGibiQTN\n3jWzPj0GNDAZ6o0SkdqObpo2G/bQohrw0Ry0TwnTyVC/TPloMfhy2TF4XQ+gZW2obBDrfhwXXjYc\nRBNRFEVpknTQwl0ukWWoazTNqOquZN/mvurp0BIDRRSFqnvour4ETcTMWww+iCaiWKlEVMsyGB+d\npjLB1Vmk6IVZy/XQHET4qGogjqLYGVxalvsIuq7b1ag+Wik4rkWHlUB8PR9KPUSUyKaWQYMnCcoS\nVTWAHmpcvUhzBh9EK6JEKeUM7vKJ0Legh8Is7FYK+k/+o14sL4EjpaIoQpIgTTcff8sG0L6lYd58\nAHj7ROTD9k/nPNct/Zhub0Z5nYUOupfofaLHDdGmG6x+f+GjQjRRpFQkm2JCtHz/IJoZzIOqjRev\nLhF/fBcdWbQS1T7doX26b3MA3kakUDU8g6eD4UgUEZEzuGuBbvPBmHBmDEFDXw82TmdwhAZ3aBdm\ne/oaHjrdgnYGd6p9g3vObb8YQg8mxEGD/7R0Yn102LictXvCAzQHvwO8CO+hf4pIGlfsG9xX7Xfw\nR9rXmGp0fd1D/2ureoN2wnuNK4xwa4pB1Sbw9XUBeDQPy4DLlt/WDfJaxq1NlgnoomjfjEnv2Bgw\na7szSHe3aDqfuTGj30V6hWx/F7T7wNuC5C+BH0E3I3QXOm5+wJ8d/nHbiW7RTrVD+0vgHVo6iQ4t\nC5YDrqNH3isB9/wkkfxifYP30DLzLmj7AjY0uBmi+wfxf6JXe/6VUy1cV1x3RxvTeNbWAdf39Sd4\n6J8W1c7XTrVsQSrLAXRg8DHV7KmWvqFfcf+t7b93DD6oeruvPXeHvnaqP9ZDy45qEzYut+drEB02\nLqvdBFuR/TDzuzgTMYuztq+6h5b3HD5ahvtB4wp9HVmD+6ozWzxaaA/d87WgZQykNbSWStCMmLpn\n8OspoEfzaJcuXauQ9bmnpwCQJKjrdsHW2RkuLrBe++FSyxkmdtteGDH+Oxy/ebQeJTJA5EqOj45j\n1DXOzgbQWkPrmrn2oCHdnyD2B+Z+K1Ky9E3qjaCZEceoqg46zx2ajamNGVTtdq676emk+7plk7mY\nSdDywvP8vH3ncSma2dlcD9Gd6jQwuCYybjDnDH5+3r7ziCJUFU5P++imgdbG+doKD+mDaOWp3lQ7\nMbiPluVegl6tNllJaz2i2tHZC7O0O2kwgHYGl9ctgn7woIO2WUl7vg65xgoU1VkXvfkePwMKWqY3\nlWrXXD14gPPzDbppoLVs96ttjIWRxl6Y9SagTA8tBnfopmnRotpH1zW0luOneg3K/yu675x6+aQN\nM9/XPloWufXQ1tdi7dprXL1fg7wLD64LwCN42sNvjYnFVfJaRlZ/5jniGE2D83Pcv49793B62uaF\nqkLTlFqXxlRdh/kha7rvjnqBUgOauTJm6qNlHWSeI4raNen37uHevbZx2mxYGlPZvFB3ofLxm0fv\nNto2qphrYzLZC+OjZQ+qlL0e2qqumCtgULW2SSFUzV5Dqo1JQ/RqtUHfvdtH13WhdTUuuQneRfdV\n29PlEtmEKYvuZX3Xeg2lUFUt+v79TjZsGmfwZojro2lEtRx2Fofo1apFn51t0BcXG7TW1Ug2bLwr\nyNWI6raXoHUkaCnzgr64aJca+6q7Ee7C+1KDxyOqjTFKsr9DM2/Qvuqewa2vmyAhNt2T2uJAtWym\nZWPIqX7woF3XcHHRrsQ/PR1EVx46NPsW1caOlhp30oOPNmazyvnsDC+80EHX9cbXYu0g2PTQTcvX\nBeChnhqojCm1nkl/8OwM9+61ncH5vLML7N69tmiv1yhLlnwksQJUXlaq7ae3RrOX/duTb7We9tB1\njdPT9gtZqnzvHu7f36CbprC1p7Ix6n+a7rXUPXRj0YXWWaha9r65XWDSQs7PpfaYrup6RDWCG9jh\nnxpkTKF1Kj0jyQiCli/cLjCnWtCeaql8VVf1FoO7M+5rYwqtE+kFC1rSkOy6cFuxur7WTSO1Rz49\n1WEBUKFq5oq5aJqFQ8tm1LJsfwe3H0rQdvzR1HVhTGm5VeDrOliZ01PdMIvB5z5a0pBsxZJ+xoMH\nuHt3g66qRlTbc0kHfY2u8AHVxhRNM3P9G4eWL5xqQYuvq6qua9/XVTe2a2+736jBgYo576FlLZ+P\nDjp2dU91YO3LfQ1UxuRNMx1Ey5JumVS4e9dHV03j+zrk1kOmvi4AD/XIKcd50yyqKlmt2k3hshDQ\n7fxy0yOnpy4prOs617qwSaGyR4NV9mSeemvVabO/MbnWi7KMJVDiuF0I6O+Sl83iXj5a1XWudWlj\npfLORHNfYyRW5P9Ggm6aRVlGPlpWwftb1XuqmybXurDNI1RdBUs1BlWvm2ZRVaqH9nfJn5930FW1\nskmhZC67xMrLR6NlHoiYC+Z10yzKkgTtCrwkBR/tZeHW12JwDzqoetDgMdCqlqTw4EF77MTFRYuu\n60HV626xr4aE07jBKyCy6LkbeYhqWfvfQ1vVXFXrus6NKZhD1VWQhQfRTvVMuv/Ov+fnG7RMj4hq\nQZdlq7ob3r7qZoQL953MhTF5Xc+kDy5oKXWy5VjQZ2c+2ngGd6rr7p/6sjBLmAtj1k0zFbQctyfj\nWkG7WThn8KIwTvWQr+VPgxfT8+IoACVQGLPW+rwsT2QHCtB2/aJ6AAAgAElEQVR6S4LGzVOvVri4\nkBmJdVmubCosbD4qvU9lA4W9kakPLQEl6KY5r6pjh5aOiQRND31xgTxfV1WbhZlLe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J50\nBwGyUHU7WpLR2/ZE/y7zlOjIqs48tDw+OgpGHg59Drx9T/TvMM+7lS8Zett0KfoMeMee6N9mXlj0\nbCvanyfp1WNBv3NP9LuZD7yim10VfQq8a0/0bzEvbdGdPQT6PvDL+6MPvRqwL9qN8+4Cv/aiyv4v\nygKAdhEgiGgWJGJ3yW3PW66YS7N85qp+0h76oDsH9f5GV8wAVFe1f6NktBVdPkTfpLDoeZANfcmD\naGmWV0bnHnrRbZzvb/SKGUBkVYfoeKjSw3vR8txV0Rdd9MSbjdmCdse9PQz6nBlA7KneEe3OGnr+\nquizcXRi21cU3KDHnsGvjD616IVXA5RF+436kaOvC8Dm+QUi/PzAf/8uogr4vK6JXRnI7Gxpaico\nwhh1rloDvznkqlcR6e7Vbv5C0s8fR7sVe8ll6BXwWw+NNhY98VQnQL0VfQG8ewd07b1F+D+C7x9D\n+4mYumiZCvidR4qeWkcn3bIXos+A370M3bs8K0RrZiKSo2Hd2rNL0WNd71fZzX1XQ6fdfOSmqsmb\nht6OHgyzEN0wE9EZMO0aPIxw1wuuR3r9TxGdBVzn6/9zHO1W5lwZ/Raic2+mbkf0qbcUKrkq+roA\n7PG8hWgNTIGjkXf3N4Bz4J8QrYD/ZyQXp94rgThYo9kAvz3kpzcT5cAMOLau9d/mF8AKOAe+iWgF\nfNkjRb+JqASmFg3vetjKbm85B/4x0XocnQ3lhYdBO9XfQ3QfyLeie6r9tlGP5P03EslGp0G0qP4X\nRPeB4lGj30DUdFX7vpZdVP/Cqv673k9g+7VUoGwELbV2DK2BCXDifbP21hSugO+2qq+Grkeq3euJ\njEWr7vSUU/3dRPeAcit6EvSuLkW/jogDdNM1+D+36C8fQftbIvZCA5gAN0bQF8B3Ed0Dqh3QSXeU\nCXua7O+9mFP/n4gC8CxRBRwAN4GEKALuD12lcAuYAXPgAfD1RO8DvmEoNfiPIjLb1xoSNcABcMui\nXTdKM7tVbnP7OX106KeJNLCUuZQu2u04l6X0M2AGnAJfR/Q+4BsvQ1/6PEXEwKHMKoyjneoHwNcS\nvfAo0G8lAnBkVbu3F9qe5VDaHTQza/B/QHT3EaEJOJE+3Qi6p/rvE917FOi3EEUB2rgjaKzBZ16E\nfw3RPeAfPTT6zUQxcOMytK/67xHdf0ToBLgl0zgeOjS4U/3VRA8uQ8sZbdvRbyJKd0DPPNVfRXT6\nKNDXBWCf101ELwAL4BbRlCglkmOYBs9QOvTGYvLF3yF6L/A94y7ZkoJ/negBsAAWglYqtgecGXvS\nljvO0x8DyudLid53VfSvEZ1Z9MRDM8By4JQcBWxPfUi6wr+E6H3A914pEH+F6AI4GEIbd5Yccyln\n73iq5Rf420QvXBX9y0Sye2NuDR4FaDldsuhKFvrLiO5dFf0uogI4FNVKpUSDaDn2J+36OgFeSnQP\n+L4rod9JVALHwNyhiZQ90mcTZoGjBf3FRPevin4HUQWcWNUJUSxHHMspRl1fJ4HqLyJ6cFX024lq\n4IZVPYjuGdxX/YVED4DvH0FvT8FvI9LAza7BB9Fpt1nFQAp8PtHZVdHXBWDvAAVwi+hAqXkUTeRW\nLyXj8oECMA8WNcrzmUQ/tqdj3k5EY2hmMEOO9TcmMcadNeS/7JI/P4Pox/dEv41IWfRM0HL3UBdd\nWrSyaHjCGfjrRK/YE/08UeypznpoY2DMBi230ARvF6+Gfo4oAR4jOoiimVJb0IUxcgFOuMgawKcT\n/cSe6GelM0h0EEXzKEqVCtGVp1p1fY2HRreqoyiVMBtHR0O+vhr6GaIJcFuphVLb0Fq33KEIB/DX\niH5yT/TTRFPgRCmJ8GQQrXVpTMIsBg8lXw39FNEMuGlVD6JLD+23a9eo6Uro6wKAfZNRBhwodRTH\niyRBmrYXDbYFIDy9FVN39n2w4+nTiP7l7mt+iSbAUqmjOJ6HaK3lmsOkaZKmiZpGGUPGsHfgmn8s\n1F8l+lc7o58lmgFLpQ4vRdd1rLUyBsYMHj1WA/8r0U/vjH6GaG5VzwTtrtIUdNOgaZK6Tpom0pqM\nwbjqv0L0b3ZGP020AA6VOozjmUjeit5u8E8h+pl9VC+Awyg6jOOpb3CiNiM0Deo6FV9b1eH5X/Ln\nJxP97D6+nu+PDlUL+hOJfm4f9AI4iqLDOJ7sgFZaS4ocPG/nE4heuU/jWhIdKXUYx5lwe+i6RtOk\nEt5ak9bSs+aHRj9PdOijhS7FntmFWeZHuB0ZhCe47IW+LgD7Pc/JKsYoupEkk8kE0ylms/aWc6XA\nDPx++K8mSsm1J719/0fA7Z0dJs3yIIpOxtBy6bZc+V2WEyI0zebak+7m+yPgDvDxRD+/A/oZogOL\nziYTzGaYTjGZIE3bGHV3u5cllJrUNTeNXPairWpBy871x4GPJfqFXTYSEy2BZRSdpGnaU+0uPnXo\nspzWNeqaLbrx1iM59EcTveaRoOsaVdXeNl5V06rirsF7x908Dnwk0Wt3M/iSaKnUSZomvsF7N9qX\nJYqCynJW13IrYXu7jneukfj6CeAjiF63W5gdEB1G0UmSxNNpqzrL+uiiQFk6dKjaGfzJndGSgg+j\n6DhNY1+1u8bZoYuCqmomjtbadE/VFtUnwJPAXyLaZdP48051mkaDaLlgvSxRFKqqZnUNgLX2Z+dr\nD73e2dfPEy2IjqLoJE2Vb3D/RntrcFWWs7pmrY3W2kNX1uCC/iiiX/yzUQM+oAXgHURTYBpFJ2k6\nmU5xcIDDQyyXmM+RplAKTQM8F/7DTKkGkHt5UkAWgUyBObAEHtshJb2NaAbMBD2bteiDA8znyDIQ\noWlQFFivcXHRdsyJJvYuiAao7eR4tif6eVlcHEUnaZrNZlgu24+EaQ+9WknveOLdbJN4qicWfXuH\nMH2W6ACYR9FxlqU91VJ7BL1aYbXCxYUMmSfMTdOIXqfaN/jtHRrnM7KVKYpOBO2rFnRddwy+XgOY\n2Hs3fdXO4IfAnR3QUngWSp1kWTKfb1QLGuiotnMFE6Cx6F6YLSz6UoO/lejYqo57qpOkRef5xtdE\nADIPnQQRfgg8BnwM0au3op+SHXNRdJJlUU+1jxbVzuDuni9PddZFX9rVeJrokOjAoZfLFj2dtmjx\ntcRYFEEpAjJ72ZaEWWaPZRb0EXCyQwfrGaJDomUUnUwmStDLZas6jlu0U71agYiIJlWlrerUM/jM\nos/2HHhdF4Bdn4lSR0kynU5xdIQbN3DzJk5OcHCALAOAqhr8V0kUyV0NMbN7LelysWxc3B6mkUVP\nZrMN+vi4g764wNlZO0dhpw5TYyrm2JgQPbPo7WGaWHQm6Js3ceNGq1rykaBPTzdjEWOIOWFOArSL\nVEF/EtGWgx4zYKLUoRQe3+CLBbIMzCjLVvWDB27ClIxJmQdVC3oJXFw2ITO16HQ+7xs8TTformpl\nTGJMwpxo7V5Lpl306rIYmwGTKDpM02Q+x/HxBr1YtOii2KBFtTHK+dqincGzndEHQBZFR2kai2rx\ntUMbM6CaOZI75kT4iOr80g44MImiozSNRLWPTpIWfX6+Uc0MYyLna2anei+0TDpNlDpK02ix6Bh8\nPm/RYvAHD3x0LHo9dNyN8EOgvGyIeSDoLFPzOU5OWvTRUQcdqI7tq5deeKc7o68LwN7PW4mOiSZR\ntMwyHBzgxg08/jgefxy3buHwsM1HeT5aAOQNIZHc2BCGi9naOTommsbxwWQygJaWmec4PcVkAqXc\nVCmaJtE6RPsJcboV/TTREdE0jheTCZZL3Ly5QS+XG/SDB8iyDVpmxrWOtJZLuHqqU7tDZ7W1c3RE\nNAvRN2/i8LBtHut1i3bTQU41UTSOnmxFP0t0SDSL43mIFtVaY7XC6Wk7GuiptpcCRnIHmZeLBb1l\nRl6mQeZxPJtO+2ipPU0zpjoWX1t05OVih95ScZ8nWhIt4ngq6Fu3OugkQdNgtcKDB61qOze9Uc2s\nhlTLvqQtfVICUqUWcTyZTnF42KLv3Omj79/vGNypVkr09iJc0NOt6AjIlDqQ/k0PLbWnaTrZv6fa\nQ8ddg4vqLRO8KZAqdZAkqXQoHfrGDRwcII5R161qGYg4tNaDvvZ7OdOdJ3ivC8BOzxRIlFokCaQ3\neusWnngCH/RBuHOnLQASKIPxHUVR0yi7qtedfxDZcJkAzbjDRtG3b+PoqE0K5+eYTDbDVTsxTUr1\nuPKJPbQGPo7oVfuipfbUNS4u2lGIjy5LVdeRUmSMrNPwVUv7FPTg0OfNRAeCTtMW/dhjePJJvOQl\nLTpJUNd91XkuqlUUKa3VVrQZmf56A9GxQ0tH2Ecvly367GwAXZaRfRvs0JF3zIakhjH064huAEkU\ntejj4w36scdadFXh/Hwz7LNz4qiquK7l8vdQtY8eNPgvEj3m0LPZADqOUVU4O9ugvTCL6jrqoiPv\nkA/pnM5GsuFriW6JwbNsQLWkwqpqy23g67hplNahan80MAX+F6L/L0C/nuim72tBv+QlePLJFh1F\nKMt2YC3vugRdlr5q6vo68sbZY72rNzhfZxlk5HH7dou+dWuDlr6/Q8sniiKllFLKrkQKfS0Gvx4B\nPJrnjUQnRLFSM2keyyVu3MDt23jiCTz+OI6O2pZ5OnJ+uFKkFGkt+zFg12/1InXQYW8iOiaKo6hF\nHx7i5k3cudOiJRVWFaZTAO1YVeJVFhJEESlF8tjFkWo39JuJjokSQc/nA+g4bmPUzUtIghC048rQ\n1VOtbJjWI2gCYqIkiqYO7QwuFVfQk0k78BpBI1Dt0A2wGJnyionSOJ5IPvJV37nTpsKy3Iz5zs83\n6DgWtL2UDz1fR0AKaGA+OMEIxERZFGWu9vTQUYSiQJa1Ay9BO19LmBkD73SHED0dQs8tOpV8JMXe\noSUfDaLj2MVYT3XP4LL7dAw9ieOkh3ZZWCkUxWa4KVXfqm7D2zN1L8yScfQUiJWaxHE8hiZCnrdj\nPkFPp+0b2ihSqr2APVTtGpceGfAJehpF0SB6sWjRSdJBW4OrEdWRhzaXTbFeF4BdnxRQRGkUqTSF\nvP49Omrn7G7c2OQj5uFraonaD9rrf9H1nKvbYe/MoUnQiwUOD9uZSkFLyzQGq1UbnRIlsj+ACAC7\nP70f7legbKhPmlg0BlW7fBSi3SpmIhDxkGppJ8nDoPMcWuPiYgzt1kdjqH0KOhx1DaOdwZdLKIU8\nbwd8PYN7ju5ZOzT4YDQrpdIoQpZBXnr7ql0+CtHesnGxNgcx5qseRcfxMFry0Xrdjrp66HHVl6Jf\nSXQLULLBQro4ghauj3bD3DDCiVj+9FTDqwFyjkXv+VmixwFFlDnVy2VfNdAZYXv9qo1qG2ljqkP0\nv7sUPZ+3aDfMdStiu41rsPMkqs1Isf/T9KgPAOOnieTe9iSKkCTIMrhFgbJsy3fP8BwQGXuvrPE2\nB7HdvkG2aPe6wz9DRAARJUpBYkW4Di2NwUXGUHCwbBwN6M6CMjsxD5rHqGpZDemrlqbotq7Ymheq\n9umuhfRU/5zMWflox/VXoPrtIVQNMJFxf3bp5HWU/OfnpVelVAft29xln7ApWvqgaj81CPeTu633\nVaFqWY/oo904YzALEA36mrt5IQE+qYv+hbYfS8Oqe76+THXoaHgTI5/YRbeHVhLFUgCcr+UX8H0d\nhrcteOzpNUNoUf0JXfRU6oRScRhmvcbl0I4ujdqFlmyGDwzu3jx9XIgmIqXiOB5A+0Wuh5aW1b02\n2VnerwFO9ccOFYnrEcA+K39sGiVxQxRtOj4AjIHWm1Xhg4+3ZaPnMxcuroX0lsFs0BIK/hbBHrqq\n5LVY+x9tb0hW4od0FzRukN4beQyg3eYUeQtH1OH6aGYeUu03UfKmJnpJgcdUO7TMBffQQvfORDJD\nBofXE0/DeCJiIuU72letdTshKx+fyyyO1iOq5YsIMEODgFjyiEP3VAvFR9d1By2Otr4eDDM3F5QN\nqYagfbpv8B7a+doYMGtP9WCQjw19lAwalFIidtDXsg3ECvcAACAASURBVAzfcbsRroegPn0LWlZV\njhpc0L7kboTrrvAxg8dBT1xO1KBemIWqB9HGbFfN3TD70z0I+EAUAOWnSxccsjtDFkQzt6PU8/N+\nCgfgFuPbcGkC//mzpb3H2G6s/bvd+iRoYwC0U4SyNFu2RNkmWssGNGYfOoiOhtDsdx/cThynmrlV\nLWh5OSaJyRg5sKVVbbX7rcWfLR1GO3rP4NICV6s+2qZjx22AxkNr79KbUbQ/cRT6WrLwaoWzs77q\nppFjIZpxa5vu9PQA2tnc7T51uw2k/Tv0et0xuNY+d/AXGFPNPtpFuLzmFbTkIx9dFG1Str5u6UOO\nNjsaPGxc5+eoaxjTvuPpoZsGxjR2i6UOHO0KgJtv7D3a9nI6vnaqBX1+3oaZQ9tc7Np1E6je1eB+\nmDmDi2qZ6BtBtxHeleyHmT/VeV0AHuoxgCYSv3by79kZ7t9vU79k4fv38cTAT6iMqWSHjs1HvZPN\n/Wlxf0GOu69KS7aVhiHtUNDTafsq8sED3LuH01Ocn/t5oZJE7O0I66UGf1rc363j0E0v9Z+eYjYD\ngNWqRd+/j3v32vaZ5y4vCLqxuzT9Tw+tutujXOJoXBLsoeXd73qN+/dx//4G3VPtSe5lRnflZBT4\nuglVi8FnMzC3aFmcJ+hu+alcNhxR7a/I6oeZPWdtk/oFLV6WF7C+ar/ee6prL8Z8XytvbjpULSeq\nbpKgQxvTokPVNiVVXg3oSb7U4NpHS+OSrQaTSYuWRbf37g2jreR6iNt0I9w930f0IT5a2rWoFrTW\nLfrioo/u+TpozoONyz0/TPSkZ/DM97VDy4uH1Qp374aqWevateuhj+6+h7guAA/1aEDcXBvDTUNV\n1Wb/u3fbpVqSFIoCZ2eDBaD0G6fdNR4WAAr6KZuLIJjRNKiqtlnevQulNmtRBO3HSlGgrpumKaX2\nuPLTPSKm6S4h6KGlbFTSNgR9eorptF2V4dCnp7h7t60Bgq6q2qIrT/IW1VnX4I2PlhTs0Hm+WYFz\neop79zrouq61LiUvdIn+X8lLSX7F3ZzfEKLdghCHdqptB61yqj3JdfcX8FW7t9//jOjD3HECfuER\ntHQv/A0fvsHLEnUth5RVsic2gIYGd2ckfA/RS7YYXNCy60L6Gb0wqyo5pGyLr3W3i+Oe7yd6ohdm\nbo+boNfrzYaP01O88EKLXq9FdeFFeBNEuI+m7ll1kXd6Twf94MGmxsviH9l14VQLuqoKrcugUfst\nS3cNjrBdM1fGzCX799Cy/8BHn5+3YVbXhTV4HQR5Y3swg6qvC8BVnrZZMhfGrJtmLt66fx9RBK3b\nRdmyNXQ1vLuoMKa0zaOXGurAW9QNlPacYa3XdT3z0TJC7O1KvX8fp6e4uJCWmTdNoXXJXNqUVHmH\nltR2CIyhMJW99RVzaUzeNFOZZbp3r0Wfn3fQDx60aNtPyZtmkxc8sZWnurduwUdXFl3U9UQ2Qzq0\nW5TtkkU3H+VNUxjj0FVgcx5BfxvRh1rhpdZlXWcOrVS79t/tSu2pLgqu69xm4THV4eov919cmJXG\nVHWdOoP30C5Z+Gin2guznmofDa/Yu7snJcz6aFnc3NuV6hnc1HXulb2e6sqi/YWSbrSn/caldV1V\nSQ89nyOON2hRbdG6rgutJcKdo3u/gNPba1na/YbGFFo3VRXnebu3gwhluUHLrxSgxdct2qsBlVfp\nsR3NXGit6zqSDqXs7CvL9hwIrTeqXT+jLJu6LpqmcAbvlh8fTV3LXxeAKz7t8VLMhTGrup7muTo/\nRxy36U/OKpH5mZGdwC5WJFxKe3hTFSxP7q0nK4Gki6bzc0RR2yT8TSIyaynzlasVimJVVWutN6nQ\nNpLSayrbVZdAypxrvaqqqeQdUV0U7TEpzKiqzTJ8h67rtda5lVwy+9Dqsn3qlVWda31R1xNpgYLO\n8w7aqbYt86Ku1zYVlnuqLp2jmXNjLqoqE7Qz+HTa/hoO7VSX5cpm4cKiy67kS9EJs1N94qNFtQs5\n+V891eJra/C9VJdAbNGrqkolFUr/Zr1u0fIm1le9XqMsV3WduyzsGbwaR3O3ZW3QdX0kqVCpDVos\nIGiner1uI9zzdbkDuhfesfha64uqOpLRhq9a0O71j1XNotoPs4BbXZZPYqAwRtCHPYNPJh20p9qU\n5cr6urDWLruOrvBn6PlAFAC55SNiXmud1XValkdyDJacTiW7QoB27DxYACQpeK5yf5bB6jETFIDY\nopOiOJJzfmRvSA8tp3St11ivV14WLpgLy/K5VbdNcoCOgURSYdMkRXEoaBmZSozCHkzm0Hm+KssL\n2zx81f6nDjKC7ho8FtXGZHWdFsVSWFLnsgzur77qPL+wzSMP0FWAdjZ36Jcxv5woBhJjWl/n+YGv\nuoe21hb0RdNsyl4XKl83Adr9ly9gfjlRBCSerw/Oz9vqvlq1aJkJ7Br8vJsUBlU3XS4D7mXPyvo6\nZ15rfV7XSZ4vfIPL6VIBmkW1GJy5F2buo7vrMhlwJ4OugRKIBG3MeVUlRTHvqfZPurUG5zw/r6pV\n07ThPRJm4ZJr9zh06gye53OnWja3O7Sn2uT5RVWtxNeXoTG0IjYXNHPBvNY6rapkvZ4JSyZa5WRJ\nh7aqTVGcl+WqaXJb7IvA0WVXctinvC4Aez85EAPEnBmTNE1UliBaMivp8ou33DvDwZ8gzcM6rPA+\nveXDppscN2jmROuoLIloyUySj1zL9M4HbspyXZbrul43Ta51zuwaZ3EZuuqiZTe/qFai2hjqJQV5\nZ1hVKMumKNZVJR3h3BinuvRUlwFaFi3k42hn8HaMJd00f7lIWTZluaqqdVWtBW3zgg8dU+3vvMvd\nQkmLZqKlmNf1ELvo2je4MRvhHrQcQftncxaCZk6NietaKQWig8vQq7Jc13Wude6K/W6q3fMlzN9r\nj5TxVR+4frc7901WqlQViqIqy3VVbcLMjnt6qstuHjRd9EuZv49IATFzpnXSNKooGFj4qn10WaIs\nK+vr3EP7iXgX1ffs1coxc6q1M/hcQLLfQtBy6FBZoixL6+u8adbGFF2Db/e1e06BpewSsL6OlGKi\nuRhcXgD00EVR+gY3xm/XW1KK2XrS13UB2OlZyRptIGGOtKa6ZqA2Zl7Xk6JQbguoW58+OAIAcntT\nbmG/KANX6W4+cujUmEhruR20NmZW15M0Ve5mEmY0Td00ZV0X0vtumkK6hMbk3fiQv1YB2gCv6aIj\nAMypMUprWNWzppkWBclh5V10LrOTFi0tMwfyruoq2LyjgTd46LVFJ6K6rjeqBW1P34TWtUBFuNaF\n7QgL2kHl6zrYNNRrHj00fHSS9NBVXZd1XTRNbiejBZ0z+46Wr0O0DtAKkFNUI62pqgxzpfWsrqdu\nt10XvTG44w6pbgLJekw1c9Q0cGFWVZM876CbprLWLprGjfN6Bu+p3o52qlXTyObByhq8XR0foDsR\n7hncj7RmqHG556uYv4OIAGUNjqrS1uBZgC7ruhRH+xE+oloHWdhHfxnzdxApQUvjcuiqGkQXNsh7\nEd5ztI82Iwa/LgB7P+f2YI2EWTFDayMvcJomjeNEqUgpubqzMcPldg0UXoyu7RcmcFUToGVLd8ys\njJFcWTHnTZNVVRJFyt4a2hjTaF1pXWktb1/lU3TR7hfYC03GoGk0c2VM3jRZFDm0YdbG1Fq3a28s\nujCm9KJzX9WRM7gxbNHrrej2I6+Ou0nQV2266HoIra1q9lSnUZREUWTvXhZ0pbWs/BlErz16jzuo\nWnacxMYogJtGA87gsY+WWz+bprW21vKWqAwk+6p53OAXDu1UA6XW67rO4jhWyqEbrRsbY0IvmOX9\nVj5ED7N/fRla1sbkdZ0G6I6vJcKDPCiS18FG2UG03KcYMZO92kXCLI2iRKn2nm1jGufrIXQ+otr3\ndRX0KWUvWMxMWjPQMJc7o2WwJQZfe6qLHVRfF4C9n/fYo6wUQMawXb9VRFHSNIk9EYqZx65TXzOX\n3ehc25Uw/i16YaC8z0czyy1XsnggbZq4i24kXOSVrzHuXng/H8mn2QF91x5lJWg2Ri4Bz7ROldod\nHarmIA/20PdsxZVuqTFGVkPlAVoza2MaWf7IXNlVGcWQwZsdWuZ9e3RMZA0u6EzrZAhdy8eiewbP\nx9FN8Cb8gYduVTdNacx29MbgzGXAXdsuob8/uQGKAC0VN2KWvFNbdFrXURe98bVdXOAmo7eg9Va0\ndmitpXGlSvXRsvHKQ5ee6sLjroOqM4g+BVSALo3JmsYZHF10ZW1ejhh8NYLOAzQBDaBkNZTWtaDF\n10TKlj254q0ODD7o68Gu1eq6ADzk863Mf9ceawNAG9MQVcyZ3PFij3CRYwBGRwBejK5sD6XXPOrA\nW9/E/OX2vBFIqiUqmTOlEqL2KFrYoybs/iNZm1x5s6IuUFa2hxJeWtu7y/gbu2jNXBNVQGqMoCM7\nBWTsIQSN5brFCb3aM4Z+0EX/Q+b/l0g71UCjdcW8BS27kEK0M3gxgu4d0/j1zF/hqwYarUuLdi2z\nh95u8GLE171jGr+W+SuI2gE7swZqqzoeQg/62hl8Zd/u+hMCbo1870zmf8D8lRYtB3g0xlyCNsat\n1nUG91WXwfSLoHtH7/195q8kaixaA7UxpefrDVrcIQlxBC2qK+/1vu/r3oHnv2crLm1FMzN74e1W\nZpdDYVYPoSvvlbvrU0YBupJ7dbpoI/XeLfnvon2Dj3WtfvH6NNCHf+4CbE0s+8ImQKp16y272HbM\n0hdBUuDAW3KNauitu/b1rENnI+i2hdgLICvvNlo/Kbi1Rv5N1qW3NsPviXMXXRmTAHuhe6oRZIQS\neNMQ2liDN8wVMDEmBeJxtDSP2lsOcSm6GHLWPesOBjRzDWQWHcvZfG7lkj2BoB4y+Nqbi0CQggeX\ni93vqq6B0piUKAaknwEf7S7gHTH4ujsN3VhdxQha26GhjDInRAlRAkQ+2kruof0RgN/J4G4KHkQ/\nsE5pDc6cDaGNKz82JOruW99eJ6OHDhdofy/zS4mc6saixeBj6NrbZtGrPcXOqr+T+WVE2lNdMZdX\nQq+9yZ8dDX5dAPZ+/inz5xHNvGm1kjmzqxX9fHQwUgD8LOwOP3FJQfw6OFj7dubPI5p7G3YmzOkQ\nuh0EePs/w3zko/1uwuBFNt/G/PlEMxtVskY+tYtit6NLmxdc8+AgRutx9Ld66MYafAzdu3c+VN1D\nu+88H0J/C/MXEFVdgyd7op1qDKFLYPDiiN8FPthW3I2vmWOiMXTttnHthq6A+0PoP7DFXlTPxOCX\noeuRLIxg5CHfNngP2r8H2C6dFC3ZVnQvzHplbww9eCz+ewDTRU/klsfL0GEWzvdE/5FtU77qhDkh\niuwNFlvQhWfwHto16hL4uesbwR7V80fAiV1SXQJTIAUS5tjb4D5WAM49b5kRb+XBONF/E1BbtFw8\nncmSpC66V/zrICkMoqXj9ppx9JGnene03w1fB2sBfdVjQ9QXgEO7r1JUpxYd9WpPN8H1CkCIri36\ndePopWfDK6BdMhpDv2EI/VPMn020tKqdwWMbZhR0HZqhAtBDa8/Xa+DNQ+hXMH8O0UGgejt6MAtj\nyD4Vhm/KAPCjXXS5FT0YZk516Jraqh58foT5c4kOvGTt+3oLOjQ4BaPM7egfYv5bRAsPne2D9t8z\nDaKrP+2z/x/oAvAK5r9GNAdqYAHMrMMiu2hdnieH/u2Z9RYPtUwZqd0fR/8Y86cTzW3MTS067h6u\n0stHvQLAQy1TIul94+gftWhfdbID2m+ZCNBufLrluqKXM/91opn9adPd0L2WOYbOt6J/hPkziIqu\nwR8heku/7IeZP8NTPfHQfu3hoQLgkgINoaXwvHIc/UPMn0mUB6qjAL0lC/fQ7k17Hsz+D6IlKj6Q\n6B9k/hue6slu6F43PEQ7X79qHP2bwAfZhdGF61PaMHsYtJTbX/jT3v3/gBYAAD/J/ClEMuM2d52F\nbgEYfE69yTga6oNfAG/Z6q2fYP7LRKutaB4qAH6UDKLPgWe2on8DeImd4nTo+DK0a5kUpC2HPrvM\n4O8GHreD3B3RfhYeQxc7oH8HeMyqno2jtX+mmDcbPojeMvnTezl501Od7YZ2Q64t6AeXoX8fuGEX\nlYvqxN7ZMojujfbG0Nv7N/L8IXAM5MCya/BLK27RPfOnVx0L4N7O6MLr2PkV9wro+rKuFYA3Mn8k\n0RFQAAf7oN3uXxqqE4L+uT8D2f8DXQAkL9wEVjZMs6BijxUA6nrL75etgdfu4K3fBU6AtRcrYWfB\ndKfXq+7xkyF6NT4N4p63Mf8FohMgBw688cfgQNVPhZeiX38Z+hnmDyc6ClRvR5fdky9D9MXIDIz/\nvJX5LxIddlVvQdfeNJ1D917/SqV/42XoNzP/V0SHVnWvO7yl7A2iXZfwfGTyp5eS/muiJbC2Az6/\nT7odrbxORg99dln/BsDrmf8bogMgBxZWdXwZurQrlQfR0sl46jL065j/W6IDq7rnax/dm/jqof3X\nLVLpn70M/Vrm/45o4aEHO3bhCGAMvWMn47oAXPF5F/OHEh0D57ZxOodtOXm17v5ff6puvUMykucd\nzH+O6Ag477aQyGvzvQIAm60eEv125g/ront90r3QUvPeuBv6eeb/gGi5A7rxthRsQa+GFh0NPs8x\n/4dEBxbtRl1qCO1O3FTjXcLd0c8y/0f7oCvvdOsQLarfvBv6Geb/mGgBLIC5Z/AtaBWUW+6W27fs\nhn7aQy+GBgH7os+Bt+6Gfor5z3uqJ0FPPJxz24KWgfVTu6HfyvyfEM2BA4sOZ/x6Q65BtF9un/6z\n0f3/YygAAH6beUF0E5gHYTpWAKruVB17s5Nv3cdV72Y+JDoB5rZx9gYBrrPpX4QUzhJK9n9qH/Rv\nMR8RHXdVR120W9a2Hb3aM0B/g/mE6LDbOD8w6F9nvkF0aFX7r17Q7WzC+5VCtKTgZ/ZB/xrzTaKl\npzq5Kvpih66o//wq8y2ig0eBPgee2xP9GNHCZsOsi/Yz3Ra0y/7P74P+FebbXg3wh7k9NHkxNog+\nA962D/qXme/YGuBm3ga7OOoy9Cnw9j8z2f+PpwAAuGAGsCCaBdlw8Cm9wZpLRufAu/Z31alFu0Tc\nixXlvZdW3XGi3yx/aX/0A2YAB55qH20s1709G0SfAb+8P/qeRc+9lHQp2s9WFfAA+NX90Xc99CKY\nHDD2wj/VrUk+ugTuAb+xP/oFZgDLrmq1M1oywluvlA7ex0y2BvgpyVXcuBtmjxD9Xg899wy+Be1P\n/kgH/Kkrof+ImWzRne2DZs/XV0O/x0PPu4N7+fnvP/R1Abh6GSCi9wFTb2Z88PEX6kqAvnPcVT9D\n5E81fu7Qdwr6vbZxZnaKIBlpmY8QfX5VdLG14PnoCvhb42gAMzs1kdou+Rha2sajQoeqt6NF9Vit\nfTVR7l0gNYY+YyYieqToVxGV3cUC/3vwncxyTS8pYBr4OvImZ0J0Pl7mf96ihf5ZQ9/mo90L4RAd\nBa95GmAN/MoI+pVE1f7ozHJ7Ef7+Q0eBweOtaBnQj3Vufo7Iv6fss/50FYn4jxfvfObWDwyXCu+8\n5cGe4GuItPXx0jpV3ub/ENG5XW/wpd6/9dFTb5o4DBQ34/SbO6DdTKKgz+x6gzH0rBumV0YfeD3H\nAvhBojP7lu/vDKH95bCJ97awhy6B3wrQ7yC6CzQ2mxx0F0peii7G0cqbtB1Ev41Idhq7hOI6rQXw\nA0Rn9j3edtXJVnQBvDtAP0f0ANBAan954y0V+wFP9f+9m8F7460t6GeJTuV0P5vXHPoniFbA+VZ0\nMYL2C48UvN8O0M8QnVm0NBNjLSxoMfhLu//QVz3ZinY9jBD9NNF5F+3eD7/Cqt6O7vl6EJ0DvxOg\nnyK6sOhZ99X0KzyDv+zFXwziPwm/BFs7Sv90YGgJvHfI1u8kugvMgZs2GaH7Pkfywgq4AB4AX0O0\nAr42aCSCToI149Iw3jeEliR4ANyyEwshOgcOgXPgFPh7ROtHhH470b3d0KJ6F3Tq5aMt6LcRPQAW\n42hZNSuqHwBfTbQGvm4EnQZrxuW8kBeG0M8TnQIHwGMBug4M/gD4KqJ8B7R7A7QF/RyRvEy+3Z1P\nH0N/JVGxJ7qyc2Vh6l9tRbvt8YL+CqJyHJ0FK+W3oJ8hWg+hG8/XTvW3EL0PKIGvH0f7q5LI7l6+\nN4R+mkjWTPtoExhcys83E72wA9pfgcaysnYcvQDuyFUiAdo3+DcTvQ+ouujrAvBQleBVr6LBac3w\nP76ZaAq8BJgQpUT+VKM72UYKQOZ97gFfQnQG/LOhjsOOz5uI5sAHA3LeS4iWA6cmtvsjn7vA3yY6\nA77z/YB2h+o4dGYzu6D/L6Lzh0YvgA8imshxRiPonsHvAi8jOge+66ro3yJ6L7AAPlhSmHeWkTtA\nqWIuugafAHeBLyZaPQT614nuAr5q5b2VaYYM7lR/EdEK+OdXRf8q0X3gADj2DI4RdC/MvpDom0em\npHZ6nUt0CiyAG0TZZejMM/gLwBcQfctDoH+JSNYH3tyKLryBhUN/PtG3PgT6XUQXFj2RU7O66Gqk\ncb0AfB7Rt704a0D8Yvyl30VUA7eIFkQzpTKlEqVc3dD2eOFKjiWxJxAob/lBBHwO0Q/t77N3EjXA\nYyNoOWpRTjZOhd6dYhb0ZxP98P7odxBp4DbRgmg6hK6Za4v2VbvPe66KfjsRW/RMqVTQRGCGO8R0\nyOAPj34bEbqqY4uWMybd8cKJNXhvpcd7gL9J9CP7o58not3QaRBmD4l+jigC7hAtlJoqlRJtUR13\nVcvnpUTvAa6AfpYoFtWCViohgkU3Fj3YuCTCv5joPcDL90c/Q5QAd4jmSrUGH0KXxsg9r1HX1wr4\nIqI/uhL6aaLUGnyyAzoOIvwLid57JfR1Adi7WabADaUOo2gRxyqO4e4UA6B1pHWkdaZ1oXVkjDKG\nmDF0mvFnEP34Pg57jigDbiq1DNHMMCbWOtY60zrROh5Cu+Von070E/ugnyWaACcWTSPoSdMkxmxR\nrYFPI/qX+6CfIZoByx5abn/1VTdNcRn6U4l+ah/000Rz4NCi22sdLZoE3TQbgwNkf37vsNj/jehf\nv9/QkYcOz6n9K0T/Zk+Dt+g4njtrB+hU67iLRmDwfdHPEs2AI6UOHFrCzKKTpkn8xiUx8ChUP0s0\nB46UWsbxLERrnWid2MYVGUPjvv7LRP92z3a9AI6j6CCKtqBDg4fHR++Lvi4Ae3dP5sBBFB3H8TTL\nkGWYTNr7deVSybqWW0Cprqd1rZoGABvTngrbPU+43CdMnyFaAMsoOo7jiXCzrI+uKlQVVdW0achD\n66Gd6J9C9DM7bvAhWgLLKDpKkkma9tFao2k26LomrQGYrmr/mIdPJvrZnVUfiOokyZzBJRt20aqq\nZnU9ptoJ/ySif7fjZi6iJXAYRcdJkvYMDrRX+9a1j2ZjHDo8ePITiF654xY2okOiQ6WOtqBFdV23\nqo0xnuq6e+DBxxG9amf0kuhQqeM0TcTgI+ioquYSZiOqZTruY4heveOeQaIDoqMoOk6S2Kl2dyl7\nEe7QzuCmq1rQH0W042H6byNaEh1F0dEg2guzSHytNbTeHGYeqP5IotfujD4gOo6ioySJBtFWdVzX\n87omrdlDh+16d/R1Adh7XDwHFlF0I02z6RTzORYLzOeYTBDHANoLoPMc6zXyHESZq8/GNMyZPaZx\nCiyAQ+Cx3VqI5MFFFJ0IerHYoKVlClq4eY6imLj+vr2CQyYrZxZ9G/hootdchpbsfxBFJ2mazmYd\n1Q5dFBvVSk2qqo1OT/XUto3d0U8RHQLLKLqRZYmvOssQx5Bb5n000ZTI1HWoegrMLXqXvPA00SFw\nEMc30jT2VQtakpFvcKIpYJpG29kw5+uZRd/ZrXE+Q7QkWkbRiaBF9WzWGlzQPdWAbhrt3awwsRlh\nARwBj++Gftaib2RZ1DO4j3aqy7JVbc+791UL+gngI4hetxv6MIpuZJnyVYfo9RpRhKLw0Q1zGqh+\nYjdfP2cLz40so0F0VW0MrhQRTepaA1rrLap3iXCpeYdxfCPL4KOl4jq0NTgRTavKeGhRXXrox4GP\nJXqxHCT3YioAE2Cq1HGaZrMZDg9xfIzjYxweYjptk0JRYLXC+TmSxI3gMnvrUwIkzKn34mgGHAAn\nl4XpLxHNgEkUHaf/f3vvHuxbct31fVf33vv3PM/7nhkJ5GBMERySkApOKgmObQw4KRyDbR5O5Z/8\nkapgAw4kVApDHAh5GQuDbZlUQsBJDPEDGwHGYCRjWZrRvDR62JYlm9iyntaM5t57Hr/ffnZ3/li7\n+9d7996/8zvnnrmakXrVqVsj1Z35nO/q1Wt19+5HNlksNuj9/T769BSnpz00L0ynxqR2O7ZDH12U\nFz5EtARmUh5lWcbo42McHraqpYRSKEucnw+obhpfdeqp3gcOL1L9AaI9YCbl4WSShqoZ7VS7KTMw\n0bo2JiXyVffQ24vuSxZ9lGXJYoHDwxa9t9dBs+rTU9hHr9q2Juq19cyiDy4ajPM8by7EUZYly+XG\n4fv7bQFQCnneV23RCT/4M6R6/6IpCJfbmZRHk4lktK9aCDRNqJpcmGntxxijF8A+sHfRxOt5okNg\nLuXRZCKWy47Dp9MO2qk2hozJ2OEWnXoO56J7ctFM9zk+mS/l0XRKvsN9dJ5v0EQAhDFtmAWqffT2\nJcfn+WS+lMeTCVi1Q08mfbR1uBhSPemiT984SfUNUwA+QLRPtEzT+WyGgwPcuoU7d3DrFo6PMZ9D\nSjQNViucnLSNx5NWpYTWidaJ1tJ+sErs1uDMTgXKrega2CfaS5JZD310hMWiDZTVCg8fIstatFL8\nNSJlujGJ3QPnImYG7AVv6oY2EWIvSabzOQ4PO+j5HEKgrjdo/h5g0T3Vvf65d9Fr1xKYCrGfplNW\nfft2iz483KDPz3Fy0lOdsGr7cdKp3h2dAhMhJt4ORwAAIABJREFU9tN0wqpv38bt261qToWMdqq1\nbtHO257qxHM4H9TY5m2LznpoVk2EqmrRaeo7PLWqZaB6atHbb/ScAxMhDtI0DdGzWQfdVc3fPxL7\nDIvsOnwOHFx0j+nCopPFAkdHmzDjcQZRO8gIVGdalxxjRK65XYTzKGf7xWp7wETKgyyTTvWdO7h5\nE4eHmE436AcPWrTWLJxT/xbVF6KXFi1YtUMfHGzQZ2d48KBdYLAOz5QqtZZAT7VDLy+z1BkLwMX2\nbqJbQCblfpZhscDxMe7cwVNP4YkncONGm4XLEicnbcspxct2qCrUdSKEEIKfKGr/9NqMT4uMLYs/\nTXQTSKXc52HC8THu3sWTT+LevQ26KHB6iskkREul+IVSAQivAiUWPR2PlWeIbrDqQTTnI1bt0Lww\nUtdomkQpwQ9A2v0SPdVT4GuJBq+9fS/RDaIWvbeHGzdw9y6eegp377ZoAEXRogG3RNuqFkJqLYiE\n9XaIHhsOP0d0RDRxqn00F3tGcx700XXdtrVFs+qkWwPycfTzREdEUyn3ptO+6uNjzGYAkOd91WWJ\nqkLTSP5COKTarYN9DdHg3fovEB0STZNkGTqcyx6jWTUvvvmqlWLVrt7LbgWajk99XiQ6JJolycKp\nvndvg55OAWC97ju8p9rbX9dr62p8SeR9RAdEMynn0yn293HzZou+c6dFG9OqTtNemFHTyKbhnuVf\nZNJDj801XyI6IJonycyhn3gCTz65QWvdqg7RUrJqTiai26kZXQO/h+jv/OosFoBrsAWQCDFLkoRj\nlAvAk0/iqadw8yYWi7Z7cLBWFdZrnJ9jteIdFEIIQUREZAx5O7f8cFEjiXgOJELMk0QOojkfrddt\nsDJ6tcJ6zd+RpBAkBPGmBW8naC9Sx4aEjBY++qmn8OSTLdqYAfRkgjzfqAZYuL8PdSc00TxJqKf6\nySfbAmAMVqsWzWvxqxVWq41qD01DDp+PL/QlRPM0xWyG/X3cuNFBz2bQupXZQ/ttDQhP9Y4OH0Bz\nxX3yybYAODQv+rm2LgqUJZPFiOpsq+qJbethNOej83NkWQedZT3Vrq0vjR5U7VKhj16t2v+Zpqgq\n7lmtz61q2UUvdkS7AnDvHo6PMZlAKZyfI003643s8CSBEEIIoVQbaUOqJyPo9xAdOvR83qK54t67\nh6OjFs3Lqj00q7YZpdezpI2xbORxw1gArmL8vPU0STCdtqt1N29uFiXm8zZGtW4HaO5TfpLwVyME\nZ4z9dJzauwd69g6iO4AUYpqmG/SNG5vZoo9er1u07Za8TZO7JdzRRABBpP4Bop/q1p6fIbrNaE4K\nDs3T85s323x0dgal2rWvLrpVTUQemrplYHDq87NEN51qRh8dbRzOWViptpOsVu0Xac4IrNp2DxhD\nXYdLz+FhxX2XQ3Nb7+112vrGDUynUKr9cwjtVKOrWnhtPRma+vwc0Q1AStm2dQ/NWZhV84qfQ3sO\nJ4umIMzcCDGcf7yH6JhICjHNMsxm2NvrOJxTYdMgy7agB8PboVl1OP94muiISAox47Z26Dt3WjRD\n07RdbOSP4exw19BBx+kNNSZDk4BniI6IEilnoWqefGQZ6rr906G5U9vO1evXNIQOJwG8eiOlnLna\n46MPD1toT7XNJ5u2BgYjzaFjAbgeIyIhRJYkmEzA+3/29rC/j/399hOZUm1e4ND0Q0QIQ2S6L5v3\nOom0t6z0bAYIH837BByaPww6tCs5fnQSOTqb6XaSBFBDsTLla62EyNJ0g97fx8FBq3o6RdOgaQZU\nCwGGdoVjN/QEEIweU835aBBt++QYF14ing6hiSiRMuMszOXHcfnrXF1v0G6bvFMdtLX7HfzUEKIz\nQBAl7PDpdEA1J4W6HkB3G7qn2kVaMqI6BQhIhUi57IVtHaL5ZIBDc1sTGWN6kn30bAgtgFRK6av2\nHZ6m7dKHX2idwx3XosNKwJVvPqiaKBVCMJo3evn92kenaQcddK6wa7swmw9lPUGUCUGhav4FkgRl\nibIcQA+FmevavRrw+jfxRvkILIWQUiJJkGXtj8s7bhTAH36N2fwAMEbb8xrG+1N7jedmrF/VHVCw\nd3iwAD4N5KPd6TPm+mhrym4G1V2oj+ZY+coQTbRRzWjm+qqdZEfn/9NTrQPV6KK/agQtnMN9ek91\nz+ee6vAX8NFyqIcQo4nIb2vugYPo3s8IdNDhAz2BSAqBsK1d0um1te/zIcl6CJ1tQXPj9sLbHfcb\nD7Mtqrc4/O08iPVV+51rTPVWh+tumNGI6n8Qogcd7lRfFGZmvK176H9ERIAZ7NS7RDirDvrXYITH\nAnA9Zrjg2/ILYHM2hHcHu5+iaD9P1XU7NjemsUc2wnSsvTcAegPDHyECoN2SgltY0BpNg7LsrALn\nOYoCRdGim4aDRnXpyqNzRnZLh/7o7MfsIHoU7au2W8I3qrWGMQ2gLFoPJWVhhyp+D/kJIv7FNg5v\ne5v9wuw2g/fQTePQvDe8p9d3uKu4v8+rPW93qpnrnXPuo1erYbTWu7f113rof8Sqnav9MOPPrT2H\nc5i5hmaHD6lWXmpwDv8aD/2TIZpTD0d46HAf7be1be7tqv1in3IQ+p3Lof0jNWNoexFIY4yyZ8H0\nUJgx2h/iTG38d/r1drTrWV6YqaHO5WqAHEJnLlM7n1+outupoTUfPRvrWc7hcQnoeqx1sTHCz4Bn\nZ3j4EMa0S3W8YevkBOfnbWqw2ZDPAbjn6JT90/24z0dpd4rati6RBqQxbclZr3F21n4IZfTpKR4+\nxMlJm5hsJzFK9bhhsApvDWoAzX9nEJ0kqKoWfXraQStltK61rm1WClXr7jTZD4hN2jKGeg7nbx6M\nPjkZQDeNdlzvqGSPTkMOl4wm0m7wxWhWzQt9PDcfUe2jQ9V+2eupFp7qdsNfiJay3XM1pJrP3IWq\n1dBra1l30rNB91SfnrZrjIx++HBQdaN1zfSRCPe/OU12R/NCn5Ttnqsh1Xzmboyru19femtffbQ7\n2efQvMnNoblf23pfd9Fh//IXgiYhmsOs19aMrmsQdVQ7dF2jaSrOJyM9yw/vWACux3gwWxmTcFPx\nN0/eB5nnSJJ2Y/j9+7h/f1MDqgpNUypV2RrgP+zgGs90vxP2Cg+fcqy0noVo3o3AtWcQrXXlZeHa\nO7Pe2Icn/R4CbzGx8dBT7hs9tJQDaB6jsWq+EjWANvZFQOGVn163bK/81Xri0A8ftpsRVytIiaoa\nVc1oS+9xVfAtuqea3VVpnfHR0zH0q6+G6EJrvpNuTDV1P/z4aNfWtVIpo3nnO6PPz9sszGgeaqxW\n7fDQD7NAtfLQbhIw0NZAo3Xi0CcnmM1gDM7P213Op6ejaGNa1d1I8x0eorUXZkpr6avm/V3n5+35\ngxBd11Cq9HpWLx2HDg/RfHBaKyUYzUM63nd0dtYWAId25aerurGqQ7TwVuT7aGMaY4xSVNftaa+H\nD9v9Xe7ow8lJB80OV6ri8sN+DtC+w2MBuB5rr59Vau5Gwffvtxnw5KQ9BcabcO7fx4MHODvj5SBT\n14VSJd9fCNT8Z/eHuinJz/7t3zGmUGrG6NPT9jBqVfUPoDl0nqMsdV0XXAMs2k8NDo3u+9R+4eF/\nq2ia6SCaz0PxVmVfdVVpT3VtU0MvMfW2qYSqK60LpSaM5mTEacg/gMY95OHDFl2Wqmk2Dg/KwHaH\nNz66aTKH5hOhZbk5BcZV4f59PHzoCkBT16VSpeX2VO+C5t+5UCrtoYuiRVdVB21VN+OqnXZ06X3V\nxrDDl67S857momh/B3cKzKHzHFVVe+h6SHLtfX4fDLMW3TSLHjrP+wfQXn3Vn2HX3TDj+3B6zd3b\nHjPQ1sYUSs1DtH8KjFV7xb5qmkJrLj+DDd10JffQ7W1gWhdNM3ODDD7b4e8m5wNoXXTJaBdmQw4P\nWzkWgEey0pjSmHXTLMsy5Z7Jh/J5FzxnYTduOjnB6Sn3zFVd50qVtsH81qrsz7aqAyTGlFrnjOZA\nYTTvgme0Oy/uJYV10+RKFR7a/+n1zEG0NKbQOldqWVVJiPaPqrNqi/ZVl13ioGoaQjvVknumK3Xc\nM9nhZ2ct2iaFdV1vVHcl7+LwttIbkyu1LEvh0Lwf3KF5Per01FfNDncVt6e67h4/7rmd/7IESq3X\nTbMsCuKt7qz6/Lw9aufQnmpTVeumybUujCmHGrryin1Id3+n0Hpd10s33wrRPPThMDs/x3ptynLN\nWbgbY35DN10oBaoTRjfNwqVCDi32ABF4jNxVratqzbXHGBdmdfcXUCNcF2apMax6zp2Xz/DzvJbT\nMQ9xfHRR6LJc27I3FmZqt369bpoZ1xg+zc7LuWPoPFdVlXfHlGFza7yR7A1SAGyMnlXVMa9+cAu5\noOHzt/x5kI+A5fmqqlZNkyuV2xj1f7jBdHdrpr+PrbBJIdd6rdRZWR7zmg+PDjhGGc1L5D10XXNS\nKCy68m6mLD10uGuQ/4JwqsvyyKlmNMcro33VRXHOqdDmo9Ijun/u4UwXXTHamFXTTMvykBde+KyZ\nQ7tvEp7qc+vwQuuenyv7z9iKZtW51ow+8NGnpxs0O5y55+coijPOwkoVWhcA54We6rGG3qCNybVe\nN82pj+ZlH76HIHS4Ve3ykV90S0+1Cf7soQuL3vfRrJo/RzOauauVcaq1LrroMii35iI0O3yPl5u0\nbudbDu32O5yfM7pta4uurMN9t6MruYeeANKYtq2LYsmq+azZfL45f9tVrfP8vK47Ed5VXV50vUrJ\n798xuq4nRbFk1ca0Uz2H7qrWrFqpTb/uqq66Z4lMLADXOANYG5MplVaVyPNDvhKkLNut9xyybrdG\nUZiiWBXFqqrWTbPWuvCyof9TBAHqt1kOFAAZkxuzUiqta5nnBy4L8AZhdxE079YoCpPn52W5qqq1\nUm4sXNinsvinHMpH/sBhzecAHLqq5Hq9zx+seE0gROe5LopVWa7qeq3U2oZpaUzRlVx29fbQOX+s\nM2attXP4vlPNDvfReY6i0Fx4vJ7pO9ypLgJ0z+ETVq31qmnSqhLr9Z5LQD6aryIoCuS5cqo9tO9n\np7rX0Lpb7KddtMzzJatmh/M1ZP5WKIe2YZYPuZr/oZf9e+iJ5/CkLIUQS5eA+PZTH53nKIrGa+tW\ntefkUDW8fcA+OgOIO5d1+MJ3uI/mTW553pSlj84tukevgoYO0bAOT6pKrNdzVp3nHbTX1o0LM091\nz9uDaNUNMz54sdY6axp2+JxVM9pddc7oPEdR1Ozwptn0rG535p96ZEgXC8AjWQ4kxqRay6ahotDG\nLJsmK8t2ks7Vm48mVVVRVXlV5XWd2yFh7iUF95PbL8DG27/lB8qZPUKSGpMqJesaRMqYPV4j5i3D\n7k6uukZdM3pd13nTFEoxNw/QxUXoc2AGELAyJuFPZEQKWCqVluUA2kl2qpk7hNZBt+yhebfGmlU3\nDYpCGbPXNMkuaK0ZnRuT74BuumjerZEZk2ot6hqAMmapVFIUnacXPPSa6X5DX6RaB+gVMAEMkBmT\nMJqoMWbpVDt006CuTV3nfphpPRZmRSA5RGe+w22YLZtGDqLDttY6Hwkz0z3/MYaeaJ0oJaoKAKuW\nRTGGXlt04Y2Fw85ltrb1ym5CXTHac7gYQusR1Vdw+NrWnskg2h2y6aF5yWvE4fmQah0LwDUWAME9\nUykDNMaUSk3repIkiRCCyBijta6VqpqmbJpSqVKpggfgWrtG6v34xzfcixbO/pwxbyMCII2RWpNS\npqqUMaVSs6rKxtH87bfg2bGHKwK0fz7LR79s7zARxiTGMLpV3UUrrRuHbpqNZE910f0denuWVXfK\nfN+WPWmMNIaaZuPwqmKHk0Wz6qppChbu0LZv9BzeK3g99EN7GCIxRmoNiy6UmpVlNoR2qplbcvkZ\nUh2W2x6ad6YzmppGA7XWZdNMqyqTsoNumkqpDVqpwis8veYeRPsLBSe27DnV/AJtMYZ2MaYUL8H7\nKdj3djmUCgsPfWrLXmKM0JqU0lXFWx5atJQEGGOUUrWV3HK92W1Pb94dg7u2XnVHV7wfP3Wqjam1\nLppmWpZZkkghGN0o1elcFt1zuPuHasjh/rUfjNZAyqptW29HF0qV9stzMaK67nJjAbg2W/GxDmOg\nNW8dK7WeNE3qPdOqORvyRkClKvuGZwn4gbK2P3roRbdVl3tm587CGGit7Y6g9RC65qykNb8JXNnF\n6MLj5uNo/+ra7zLmf7VHV6TWvHetNqZUKpMyk1Lam3YG0b7qwuOuh7J/0+0ef8WY7yIytvxAa900\njJ5ImXbRjdaNRZeO7g2Lco9uAnoD+Lfi/CVjvsuq9tH8nXAQXVnVjHarEHlXtRlS7d+K853G/FWi\ndlcuh5lFc5jxla7GoX2ut/6eB2EW1rwG8G/F+YvGfLeHNk61UtkQulaqDtDFRardO2X+Gynf0UVD\nKWUMoydSJuPoTVt30eutDn+Ph/6krbh8S65RStktWBMpUyGERStX7z3VlV1W3e7wcFQH4BVg4o7g\nONVaF0plUrLDyaIbpTYphXvWRQ43Q3P6WAAetQDwvi6jNcdoaUyqVNs9eHsvZ0P7VkPtPkzZlOQH\nShmkYA6U3tssJwABDSAYzVnYmEypJEA33EnsHsSqu+7P3JUdoYQ9870BGk4194Gd0fxtys/CK2A9\nhG6GruY/sXsEyRgDKO5vQmxHV7Zdym4WZtX1UM0LP9adWrQwRtu3vUqtU740ZhztHF7aEdnaqq5H\n2noM7VS3aKVSvp3CopV9ln2wrV2YrexRj11U818jPk/LDudPAhehQ4ez6iZ4H/hCtAGaregwzJzD\nfdVqCN27afFtxnynPXPuVDuHO7Th4Oei63m753CX/d1JYOVFeE/1W4357+1NPj3VV0OvgJU3oVfe\nSZpYAK7HToE5p0J7Nqo0JiVK7UXkm29c9jRmbXf9D+Yj/+uQywhFwP0MIG0WbvMRUWZMRpRsRbst\nYmE+6qE5BecB+rOA8ApAY0xFNOGXtrSWdl/d5m3SAB0WAB/djKNfAYTduah3Q/MhoGrI4StvbbRX\neEL052zFxWXQvbb2HT6GXg+hEajmrxEJUYj2w6zsOpzDrNgZ/apFw7YjozOt5Vb0mMOLYPmF0asA\nfd9Da05z7PDLoHMvzMou2oXZeYB+0FMNVMY4h4shdK+te1l4DH06hDa+6sugw7ZeddedtpTbWACu\naA9sc2q7VXxiHx3kcr2p2PZ4Ye+l5qK7DAKvXLu/GT4G8LeN+VYi/zzno6BXdm+AvwbCg6PwVZb/\nw5hvI3L3jbQxCvADk1vQlfcWedGdnyJIRlV3EYbtfzPm24iW/hiKn1fkx0ZG0L1n0H3VGEKX3UUY\nth8w5k8Gqie8UtxFb96799ChwxEkBUaHT6O8zZg/RdR46walRfPlkbug/VnmGDp8GuX7jPlTRAsv\nKvy2dvMeh24uautBdNFd/2H7XmP+NFFt+0J9SbRzuFvhHFMdvnv61435dh9tDO8NTYbQ6iKHD6LZ\nM+8J0N8ToCsgs2G2C7q3BITut26nOhaA67FPAk8ApYtRwPVMaR9k6FXgsXykh1qrGhqXsX0auGP3\n7dT2+bCMY3QI3Xi5tZePBtHlOPozwC2rmv9rE2Myvsx2Z7Sf/f2ZB/+11Qj6s/ZbZeNUG8PPK0pj\naARd2bj3HX4FdGMdXu2GHmvrQXQ5NBp1396PPdXlOFoFYdZzOEZUj6FfscHgVGeXRLtU2Nv0qaxn\ntqCP7JEx3+FyBN0LM9/hPbRz49k4+tCifYdvR1eB6nwEXY0/z/s54KCr2jlceGg9FGa7oMuLnuGM\nBeAS9nZjvpFo3zbAHJgCnAqlvfEDQ3PeXmv1doL7axFjr3X/uDHfRLRn/2sLLgBb0e6wcdndFRei\nOWG9YwT9Y8Z8M9HSE8Jo7iE0jvZTYS8Z+eh8aCDM9iPGfLOnmh2ejqObEYejW/O0h/6ZEfQPG/NH\niJb2b5Zdh1+Idg4fRPMvNvYe/d8z5o8SLSx6HrQ1dkCvvd+wNxrNh8bgbH/XmD/moQvr8O3oMBWO\nodfAu0bQP9RFs8MH0cpLcPVl0D83gv5/jPnjRHP7X5uNoPVQhPttPYjmodV7RtD/t0U7h7u2FkPo\nsK3bc0IBuraqnzHm135tHgvA9diPGfMHieZACSyBqY0VafNCrwg33VTIGWGwtYqLHo/+UWO+nmht\nG35ms3ASFAA9kgpDdGPHuduHCT/ioReXRBf2qwaNDIQfXIT+TyzaOTwZQvuLnr7DaQRd2FXvMfth\nD+2r3l5xq+75PgoGwox+eSv6V4A32xX8pR1n7Ih2h+wG0fnQGqNvvwbcs2vZi4vQYVuPobk5fnor\n+uPAHat64bX1dnTZPfRLQwPhLUMrtk8At+y+jMVFA7te2SvsOvvV0J8Cbto8vgu619YO7S+uus88\n7zBvjKNgb5gCAOD/sz1kPxiJh1M2fyxcdu9m6g0Jz4FnLmqtjwG37XrfvDs666F7PbMaQrt0eR5s\n/hnsnDeBNbB/regz4LmL0J8Abniq/SHSldG8IPDCRehPAsdADuxtRfdqT+ldxTWIPgXevxX9PmP+\nbaIjO6qdeQ4fRPtJYTv65KLwftaY3010CBSe6kdE77gW8bQxX0F00HV42h0OXw394CL0u435d4gO\nrOqZbWs5hO7VnmYI7YZW9y9Cv8uYf5do3xb7uTemHEO7MOuh/YlCYTcUxAJwzfaLxvxWomNg5cWK\nP0QKv8NU9lJyGhqDV1snib590JgvIzoCzm0Pya6KdgegVsDTO6Dfb8xvIzryVD829PuM+e1EB8AK\nWFqH8yRgcH22stshBtGNRT+zA/pFY/5Von3rcH/CF6JdPtqO3qXcAnjemN9BtO+pzq6E9pe8zoBn\nd0A/Z8yXE+0B59eKfm4H9LPG/GtES6vanwT00L2PnGNorvTP74B+rzG/k2jZVb1liFN5o+8x9Cnw\n4g7oZyx66U34/AWo3dEuzB4CLxkTC8BrYr9szB2iI2AxFCu9AUjjXXkffjzkmdqzOzfVR425S3QE\nnAaxQsEA5EL0arduyfYRY54gOghUi8ujuebtjv6wMU966OkQ2v9AJ7zRU4he7ZYRXL1/imh/Z7T0\nLv7t1UXehvjCzuhfMOZNRHvAsrs4EKJrQG1Fc+F5cWf0zxvzZqIlsGfR6Thae1feD6LPgPftjP6Q\nMb/JZsNBtJ8Krxf9QWN+M9HCqvYnAWNo4d0z6qN3meddO1rZTRMnwAfeONn/jVcAAHzWGAC3iVxe\ncGHqD/qkN5Xzr6L1k9Flm+o3LkJzrFyIPgc+eEn0p40hotvAwktJcje0cW+tAGfAhy6J/pQxkuim\nl4jTy6M5I/z8JdGfNCYlOu6mpN3RzuGnwC9cEv0JYyZ2qDGGNh53DH0C/OIl0R83ZkZ0YFVProp+\nAPzSJdG/bsycaN9zuJvw7Yjmtr4PfPSS6I8Zs/DQ/oTvUuj3Xj7/fsyYpVfvr4YuLzOajAXgUe1l\nY4hoYtcHMttgbn08CVrL7xuPMkdj9NSi0y46GQqUa0Ebw++Y0qybiHdEl5cZFvVMjaCF5b526Nqi\n58Cymw0vRHO3vPKIrOyipx7LhZn0RovXiM4t2i8/4rGg18YAEBY9uSS6uPzgxtlqBC29hn6N0OcW\n7WpA0kUn3UGGPxtj9IfegNn/dVcA3kmEdwz8//87UQX8ia6LXULMvG9HaTdWwoxwBvz6UFO9k8h/\n27PuPidyLehT4OOXRJfAt46gJ3ahNvM2aA6i65FB6ItEJ90XTStvZ3S1Fe0+wDh0MpSCx9DPE511\nX1Ltvd9yITobKnu7oJ8jOu8+5dpz+LeNoKddh18B/SzRqvuAbdXdNPzo6Ar48BD6vUTrETR7vofW\nXsmfem09hmY3DqKfIVqPh9l/Efwr2hgiOrdf4Hthdin000T5EJqFj6HPPHTWLXshurr8NCsWgIHo\n5F3AxyPf7m8CZ8D3Ep0CJfCXPI+7TpJ0d0n2tofWI8n3GaLaoqW3UFN753rOgL9BdAYUwF8eQqfe\npr3d0U8Tqa3oFXAG/HWic+DPj6SGtLtBs7dYfCH6hl1Y8M/O5Fb19xCtxtFZoNpfNq2BTwyh30Nk\ngOkQ2lf9PUTnwHc8RrRT/deIVteNfjcRbUWz6rcSrcfRkyAl+egK+OQQ+ueIRBetvKOF7PBT4LuJ\n8q1o9yHkCuj5EJpV/59E94Ec+AtBz+qh02B8o4ES+FSA/iWil4EEmAALvshryOF/i+jBVvS0e/Jm\nF3QsAJezF4k0cMCTXCIJ3B96SuEWMLersa8Cf5borw5F6qXsBSIAhx6a3Pcc7zqduf05AV4F/gzR\ndz8y+nkiAo55VaGLbuzbqg69AB4C/wvRy8C1oIVFp/bakxCde6qvC/0ckQRu8phuCF0Gqv9noleu\nA/0sUboD2ql+CPxPRK8Ab31k9HuJMuBWF91+VxwJs/+R6HPXhJ4Ad3h80EXXIw7/K0SvXgf6GaIp\no4ncoEQHDl94Dv8fiO5fE3oG3L0I7av+y0T3gb/2yOhYAC5hv0zE22mWRDOiTIikvYIjvKgR+90Z\naAL8t0S/AfztKzXSR4jO+TAB0UyIjIjRxl67xvcduqsXfG4K/Dmil6+K/iWiNXAALImmXfTmKlNj\nSiCz6NRD/zdELwN/50roDxPlwKGnWgZovuHLnYn3f/5roleuiv4FohI48lQPon2Hp97y658l+txV\n0T9PVAE3gMUQmq8244sts+4CC//8GaLPAT94JfSHiBrgpodO7DWT2g8zT7JP/6+IXr0q+oNECrgF\nLISYEqVDaFY9CVSnwLcT3b8q+gNEGri9A9px/Qj/00T3gf/rqmgD3CGaE02JMu9ez0G0P19PgT9J\n9PCq6FgALt03CLhFtCfEQsqJlO3DXiMFYNld2XA/f5To/71kg32QSAK3iPalnAsxSRII0aKNgdbQ\nulGq1DrV2r91Bx4dwB8h+uFLoj9AlLAwKr3/AAAdoklEQVRqKRdSZix5BO1fh4LuO3PfRPSjl0S/\nnygFbhMtL0IXWstx1d9I9GOXRL9ENAFuE+1JOR9EK1Vr7TuchtB/mOjvXxL9Ph6HCrEUYiFluhXd\nPoDT5fLPFdAvEs2AYyH2hJhvRSdaS2NCh+Oq6BeI5sBNIZYOzU9cDTrcGDGi+g8R/fjlVc+BA6s6\n6aGVgr3Q3zk8DLOrod9HNAMOreoOWmv+qboOp+4mPeZdAR0LAC6bEebAnhCHSbJIU2QZsgyciIHB\n65tmRMaY3uFP/oh0qR7yPqIFsC/EYZLMmctvHDJaKX5XMqnrpGmkUqQUtIYxeujI6zcQ/cTO6BeJ\nlsCBEAe7oJuGtCatQ9WM/nqit19G9RLYl/IwSWbO4a7iMrquk6ZhtOAOY1X3Lh74g0T/8JLoAykP\nfDQ/Kumh06ZJ61oqRVqjq9pH/8dE/3hn9EtES+BQyoMkmfoOJ2rzIKPrOuW2Hnd4DXwd0T/ZGf1+\non2iAyEOk2SyA3rQ4e7j8O8n+qeXQR8QHQpxMIauazRNWtdJ04ghh/v0ryX66Z3RHyDaJzoS4iBN\nM25rH23bOmua1HYuvup8MMx+L9E/330vP9E+q07TjLnuAdERNC/ymEByBXwN0Tu+aGpA8viz/wLY\nk/JGmk6mU8znmM8xnSLL2rfd8Ynw35oIobRW9qZldwz9EMiB30f0z3Y510q0B+xJeZxlk+kUs1kf\nzY9u8wvUZTmtKh4XaK3dJc8zD31n5zB9kWgf2JfyOMsyVj2bYTbrvGhvuSjLKRE/DTim+i7w1UTv\n3E21Q6e+w0M0qyYyTaMBHaCXFv1VRD+zI5poX8rjNE3Z27PZKFqIWV3zM5A+mlfJ94ACuAt8JdHP\n7oB+iWiP6EDK4yxLnGp+Vl6IztvuZYmynFWVGXd4AdwD/gOin9vl5LaHlr7Dudj76KJAVTm0H2aV\n19ZP7Iz+ANEe0aGUx1kmeg7vvWhfFFSW87oeDLPStvWTwL9P9O7d0EtGTyai5/De2+5lyWgDaKV6\nN6iz6iPgSeDfI9rplL6HJqd6EF0UVFWzujaAUUrZdwj8tj4CnthZdSwAl16anANzTsHzOfb325/F\nApMJhEDTAC8NFoAGqLVO7VrtxO4u2AduAf8h0b/Y2mDvJ1o69GKBvT0cHLToLGsDpSiwWuH83A3M\npy46ta6NYS7vRGT07R3QLxHtAQspjyeTjFUfHGBvb4NuGhQF1mucn+P8nEfHU+/xjcxT7aMvzIZc\neBZSHk0maagaaNG+aqKpff7JoZ3qhUX/HqJ3bUW/wEeZuPAsFn3VIZpV27XaDHAOn1r0AXBnh2z4\nPNERoyeTxFc9n2/QeY7VqqVbh6umYdVp1+GMvrsD+gWiQ4uWPdVpCgB13VG9Xrdt3TQ91T56F4e/\nSHRAtMcpeLncdK75fIN2qu3yyARoAtXTLvrCCH8f0QFX+ulU+KpD9Pk5Viu/rRut60D10qIvHGq8\nxIOMJDmeTIhVM5pHVw7NXCkhBAETDjOtQ9Vc+W580cwDHmsBkMBUiMM0nc7nODzEjRu4eRM3bmBv\nD5MJAFTDr+hkUlb8DIsxif2Ak3nhsrwoG2YWPfHRx8cd9Pk5Tk7aCYFdGc+0roxJiBL7abQXLouL\nwnQCTIU4yLKM0TdvbtCcj8qyRfP41K7VMpoXan3VjN4Dzi4K07lDLxYb9NHRANpTTVqnxiTGJFr3\nVE889PaJ1wKYSnmQpuligaOjPtoYFEVHtTEwhpzDA9UOfX7RgsweMJHyMMsSRru2Xi6RZdB6o/rB\nA7c2IuyaeKJU4n2V9R2+unAADkylPMwy2VPto8/OWtUeulWtlPsc6sKM6/16h/WuqRCHWSaWyz46\nTaF16/CHDzdoY6QxqRPuqfYHWPlFs9s9RnPhcejDww6aVXuLUVLrzJiKI62rerIb+gWifetwWi5x\nfNzmk6OjtuJqjTwPHZ5onRrDP2Fbz4GDN8hzLm+kAvAC0SHRTMq96RR7e7hxA088gXv3cOsWDg4w\nmbStNfhbSin5qxGRNEZ62wYyOyjWW2P0kGiWJMvpFPv7fTT3zDzHw4eYTEDUrtI2DZomVSqxaMHv\nUl0GzYOjuUPfvLlB7++36PW6RfPCSNOgrlHXiVKsWgSqORvOtqJfsuiFj757dwDt5kBOddPw/lRf\ndeqhp1tTEi+CL5JkPpsNoNMUSm1Uu9WJukbTtKqBnurMQ68uWoleJsksVL23t0E/eNCWwLCtWfiQ\nw6cXrchnQiyTZDqb4eAAt2616Js3sb+PJIFSWK1ah3ufQDaqu+jUC7Pp1oorgYkQezy+6aH39lq0\nn/3Z4batpRAMHexc060fAzIgE2IvTbNQ9XKJJEHTYLXCgwftkNxFeNMk/Mq0h5bdej/bip4CEyH2\nkyTloZVD85hSSjQNzs83aF+1UlII0VXdi/BLfYeIBeACmwGpEIssgwuUe/fwpjfh7l0cHiLLoBTO\nht8OIin5M53wDv37kToFmvHh8JTRaQq/ezz1VItO0zZQeCrA66R53q5XSimaxt171aM79OCK/HNE\ny0H0m96EO3dwcNCiz84wnW7WB/IceY6yFHXNexZ7XGkT4hRQI/OPp4kOncMXCxwc4PbtDZqzcNPg\n9BSTCYzZoIsCZSmkFEoJrXl3ivtxuZhrz+DiwLuJbgCplK3qo6MN+vZtHBwgSVDXODtr0VXVLogX\nBapKSikDdE+1HpnwvYvoNpBKuWTVPTRn4brG6Wk7C2G0VS3rWgjBaBpCZxeiheign3wSTz3VoqVE\nVQ2jq0pyWxNRV7U/LtYjYfZuoltb0JwKe2jmFgWklNzWRD3VPno+koiftm29zDLw8P/OnRbNFZfR\nPAAPVTcNo51q6dEzG2n/EdFPBuhniG4QpVIuJ5NWdQ8tBMpyGJ0ksq4F0aBqN9rQcQZwXfYM0TFR\nIsQ8Tdt8dOMG7txph8OchauqzYOhCUH8KCtP4ryrLv3SPfj6zrNEh0SJlPMsa7PwzZsbNGdhjlE3\nTea0mKa8aCiYTkR261jYSRZj/iVKpZxPJnDrP3fu4N69Fp0krWqegvjoJGHVIOqpdvQt6NSiZ6ya\nV70cmlNhWW4mXg6dJO1SKXO7qsnbNz2G5mNHmZRT7pns8Lt38cQTbdmTskUrtUHz5g2LHlTto5cj\nS16SKJMyG0RzFi6KdrTBiwOzWbsxyVftBRh1U5IeUb0AEqKJlCmjeUDKYXbnTpsKi2Kj+vS0/VaZ\nJJCShCAhoLXbmOi3tUNPxlQLMUmSxEc71ZwK8xxZ1n78YLR1ONnONaY6tcd9B0d1iRBTKeV0CrfM\nyGiuPUQoina0sV7j9LTddpEkkFJ43naqxW7oKSCJpkkiJhMslx3Vt29juQQR8nwAnaYQYhfV6pJb\nsGIBwJYleEE0kVLwDGBvD4eHOD7G8TFu3GhTYVFA6+GVBSL+4ZPpcMe1vWbjvBAOkVKLJk6F/EmQ\nl4Zv3GhTYVG0c2S3f8BmBIYaIvCf3n+8lxrC4XBi0WD0crlBHx/j4ABCoCja+Yfrkw4txBbVPjr8\nQtiikwRONTuc0fv7LZpVu47hqW656JzM9tE8WQ7nH2lPtXM4010+YtU+2nL5I2HY7ahb+cLOmQCC\nz3b0VDs0EdbrDTpo65ZLZIIYc6ONMAu/k+iGQ3OxZ9WM5u89jK5rLBYbtNuu3uaifowhcHjP/hnR\nXedwhz48bB3OXz6IkKao63Y/kje42bQ1/+mpduhkpPb8U6J7Y2HGDl8sAGC9RlV1Nud0w8xFWhhm\nCaCG0D/dU81fnv0IXy5hTDu2c5v9XJj5qoNI8x0+/UKfAYjHwPjHfMSXKJGy3aLLuzD5x0UkN8/w\nGhC5nfi6e1zFeJ0zBWbdf++n7LwhEaKDdjvkXER2I8P/jxgidyWs9o4muXDhaeM86Jkb1dxD3PY4\nFj6Z9HOfzUHOdMD16WSHKougewiAhOir9h3uDXs7wl0mAgyRdn926TTSQ97Boyoh2raeTDqqB9GO\na+mDqv3UwGgKsrDgtnZoJ5nRbl98iLZhNtjWppsNU+D3d5upPc3ko/3NvmGluaRqeMPSr+2iJ+wT\noiRJNujBCPeLTbfQGo+rh9Ds8N/bRc94Rs5tnWWtw3uqXVv7aBfetl+7GOvR3RDna7roKUBEJETC\nPcupZq5r6zDCeSwV6NVBp3YO/yqiOAN4JJvaNErcDO7crzun1zQgQlWN7QKCMco7jcVnN3opyYVp\nb+YxjAY2J0Qc2n6H5COLfDYHgDJGWa7u/phumPYGwhs0c51qh+bdRyHaGBhjulzl/QKu8vFQJUQb\nH+0PuNxBpB66rqEUvINvvEu6p9o5XIw4PLFpVPRU+w7nrx091V20z+39AhLQQw5PuFQTCaINt+dw\nXgt2wrsOV/wz1MrGQ4cOl3aS2lHNyc4dvxpDaw1jmnHVzuFiaP4heNIghNgS4fwLMJq/eHto1Q2t\nULuba05DNECs2qH9c78M2u5wFuv1br8GuDDbCd1ra4cO+3Xg7ZDuwmz2BT0DoMdw59E7+UmpJLk7\nmx3xt5o3vxlveQve8hY89RRu3sRi0U6QHzx4Z/Z1X/3VXwF8JfCzv/qrL733vdUzz+Drvx7RokWL\n9sayL/3S2Vve8s3AFPjJZ5/91LveZT78YfzgD76OPio8jhmABhQR19t2+FmWWK1wcoL5HABWKwDt\nRswn+//693//cYykaNGiRXtDFoAGqI1pgEpr3TSCs//pKV59td2qxfsviwKnp70C8C3fEgf/0aJF\ne+PaQ+DuF30BACpjSq3Xdb3krZYPHmxOarjtyefn+F2bf/FLvuQrgAcxgqJFi/ZGttdvEnscBaDk\nffrG5Eqt6npeFIIvQuH7APikBoC6xnr9qU/hM5/5yL179+/ff2W9rmPsRIsW7Y1ued58+tPmM59p\n90B8MRaAxJhc61XTZEVxJCWA9oAGX5TI/7Ms/7O3/e4fWD13585JnpvXm7OiRYsW7QpWVfjoR3F2\nhh/6odfXsbLHUQByIAHImInWadOIqgLRvjGSL+rjfdmAux/4rW/Fl3+5cZsVo0WLFu2NXgAmEzx8\n+Lr7xR5HAVjxHm0gM0YqRXVtgNqYeV3PylLyHl4uAEpVdf1Sc6v4F3XRNEXTFEoVWhda50BhDL/c\nvQLO7Y/23lKvgDXgP1n1N/i+QOCQaF+IvSRZpukyy+ZZNk1T6d5jseiyroumKeo6V8qhmcvoNXAO\nnAGri9Df66Ol3JNymaaLQXTTVE3D6LyuixG0U73qvk5TAmvg7wfoGXBItCdlqzpNGS0CdFHXRW0d\nzlytc2MKK9mpXgfoFeC/oPR9RHsWvW/Riyybp+kGbd+lKlk1C/fQg6rX3mEIdngP/f0ees9HZ9k0\nSXy04bbmhu6qDtGs2nhoVu2/BfQ2vmwcOBDChZlra+It6h56420X4cb4Dl/ZZ+J3Rx8Ksbc72o9w\nYwZV5wH6HPgHHvoHQtVZtkjTWYhuGtfWOUvuon3Vp0DhXmwGGqAAzgH/BaS/ScQvhB8IsdcNs8kQ\nehPhHjofUl14Ee5Uv/0L9zaIx1EATu1pcn5/jp9iqLQumiarqlTK9ulOYxqtG60rpfin1JofKSxt\n9vd/1t4pPv9RoUF0aowwBkopoNY6b5qJlIlFa2OUhy75x5iS0V0o/0Pv8IgKnrI8BSSgWLXWHNAV\no5Mk5QuGLLpWqnaSLboAii4991Kw/9NTfeY5nLRG0yhjKq3X4+hSqcqii91UqyGHn7kTNKy6aRpj\nKq3zus6G0M7hldbFkMN7qs24w888h5PWxqrOmyaTcguaw6w0pjCGHb72JOfd86JjDhesWmsCWHXJ\nDpcy8dCN1s04uid53YUOqj63p6I2qm2YZVImQkg+Zsw377u2dp3LmDJA+6p1t+6GaBdmRqmmqkql\npiPoLQ73VRe7ofmxX2kMKWWAxu4xyaRMpRREMEYb0yhV+/163OG5Rffo1Rf01ORxFIBP2ausCCCt\n+eBfpXWhVCZlwpcguifCta75x5hKa34rvPQCxY1Ja6+13GnGXmu9bNECgNYa4Hw00bp9ht5/Nlrr\nxkOXxlRAYUzZ7ZMri+7lwR76c/YqK2lVc4xOtM6apoPmp6C0rrWuLlLdDNW83t3l9+1VVgKAMfzf\nr4wplEoviV57qndBP7D3t0iAGA1UxkwCdPsKldaVo9tk1HP42h789g8Jb0fDoktGd9ua0bWNNOaW\nxpTdisuqVRBjPCb17aGtPT66MiZXKhNCjqArT7VDr70fPRRmY2hhDMd40zSl1qxaCsHXVBh+5Edr\nfgglRPcifBDdu6v9BBBAA0hGK1VzhLPDRfvE6yC65IC8SLVr6/UQWnnodpwhhI/WXAN4bMf0bltv\nUe3Qqy/oAvA4TgID+PN2er4PLIEZ0YRoIkRKxHegwzWYfQmLc1ZljHuWr/C65bqb/Xm+lgOvAL03\nm77DTlT3gQUwI5oSZVvRtTF1gHZRkgfoCsiBzwJPXx+6BMpuKtyCDp+x/gsBemLRCV9SZNHKe//L\nR/sOP+8Ojhx63V2OYPuLdnq+11WdbEVX4w7voWuregt6H1gQTYGpEBnRGLr2VDu07/BB9Lq7EsL2\n3xHNgSWrJpoBEyEyIm7rHrrZ6nBeCSktWnUdHqK/k2huVc93RFufl0MOL7vZv7ELbm8fQTvVU6Ip\nUXoRuuLm7jqcVVcBmlc4e+j/nOjN9pWePVbNEU6U7IYuAtVVML9k1f8w3gb66PYqYOwYWQG1MRMg\nUyol4qc/yA4W3C003D14Ga4KWovbpPeIdhlkf0Zr27qMLj20dHefMdqYxp5ccy+U9rLwGPrpAH0/\nUF0BmVIJEd/WeSHaTwrr7r1dPjq0+4HqyeXRvbUIh252QNcjDh9Et4nYerv0kkI+gi6G0A/s3+E1\ngQqotE4Bl494GL4F3VsCMkEW3oJWFs3ROxlBK3u7VJuFhxx+ZXRj0RmQjKAb+9dCtF/zerVnEP3Q\nu5hLcTEj2hEdOrwYUR2+EvW3jPl2IneFESf3CVFKlPArRiPoqtvWTnXZXfxpxtGxAFzF/qYx/yXR\nwvu6MjUmAxJjEvsmA1zbG+PaPszCq+41cH6Mng+hf6CLriw6tY98heja/s1wQBqi63H024z5E0Rz\n7pn8X2M0P3zhoTWvQdnIG0wKPbTzz+kQ+vsD9GQHdO8ldOdwDKFL4GQI/X3GfCvRPHB4sgM6TAoY\n6pkVMLif4nuN+Taiyv+I59DGCHuBqLEXkIVh5js8RPNvOHhB/CeAp4DKFj/n8Mui1zbp7I7+NGCA\n0nO4Qyf2LYceuh5xeA/tt/XgY2SfseMM/m/OgKkx/DgHq0YXPdjWbgkeQ7PMEhh8Eew3AB2qNiYh\n2o4OHV6MqC6A+CLYtdlngWOgsG0wBSZeoIhuGwymwsIuEXaa1s4Tc2DsTeCXgSOgcPnIQ0uve/jl\nZDALh2i3HPGuregSqHk9BGhrD6+SD6HDLLz27qoN0e8eQb8CHAKV5/Ad0f4w3EfrwOFPj6MPPNUO\nnbibk4fQocPH0GvgvVvRbqDHbZ0E6N4ELkwKGEJX4w9h/oQxf4xo32s+Vr0F7Y8z/BWJEF1b1YP2\no8b8caI9r/n8tg7RW7LwZdE/bMy3vJboanwJ/u8Z858SLb0SNbUHTkP0YJi5D78ICoDbcPUFb4/p\nGwDbNxAt7Bvuc2DCPcRedeuaYUsWNkMhxbX6s8D7xrV8A9HSLkzPRtB+Vx9D++s/Dv1PtvrwDwWq\n063osACMoXPgp7ai/7C3RDvz0NK7TD9E+z0Tj4B2qndE9xzeQ7uP/PnIQNjZNxLN3RcI29ZyNzRn\nBAomPTuiv4mIF6Z91YPo3hDHFQAamW+tR8bgPfS+p3o7OpwBDKJZ9Xb0N3uqp90I99FjWbgcR69H\nhv899L4/uuqix8YZLPlR0HEGcGn7CWP+ABHPuTYDQ/sQKAWzsF4W9t9l6A3/T7dmf4de7Yx2WdiP\nkjH0dvtxY77Oouc2TJOL0G4YPojesgLj268AT9mFXaf6WtAXnmj5GHDXoue7oV3PrMbRxQ7oXwdu\nA2ubFybj6DALh2h/+839i9AfB27ZVYW5G5PaYk9bp1w9dG8M/upF6E8CN4CcPwV3HU6PgC6Al3fY\n5ndkB9Q9h4+hncPrregLU/CnLXq/O6b00WGxL+30dAydf3Fk/8c9AwDwZUR37Hagme0hychs0cVo\nY5sTwViGJ4nv3kHFbye6adHzoXGKCY4aVQG6NyQ8B96zA/p3EB0DPCyde2PSq6HdB4+nd0B/uYd2\nDh9EN96qq7oO9O8kOuyq3oJ2bb0dfQY8swP6X/fQveEwhtCVXcgeQ5fA2fi6k2//BtFBgE66c9zL\nok+BZ3dA/5tE+940N9sBXbr92d2/475knADP7YD+XRbdm/r00E03zLageXzz/A7of4tob2e0c/gg\n2jn8AfBiLACvkb2J6IbXQ9xIvFexXVKAffoKwciRZ2rP7Czhzd1sOIj2szB52ao3cqyB1W4Zge03\nEx12wzQZQrvucY3ot3TR2SOgudw+uzP6S/gtoB3QtR2RCa9n9tDnuyUjtn+FaN+uQfXmH4OpUAyh\n/Uq/O/q3eNnQzTXFldB8EvX5ndFfSsRLMQvP4VdAu3L7ws7o30q0DBzeQ/urT9vRp5dJwV9m0YsR\ntD/5aIbCzOWcXZYTYgF4VEuJngDm3bzgko72NvNJr6koWBBYXb5Qz4ludTtnD82xgm6A9tBceC6L\nXhLd8LJhehFaDI1QOAVfNkD3iY491T7a73g0jubOcw68dEn0IdFht3PKy6M5Bb//kugjooPrQJ8B\nH7gk+oYtP4tg1rUL2hWeU+CDl0Tf9GqAa+twdHUh+gT40CXRt4iW9uvLZAjNqoUdBIihrzK8wPgL\nl0Tf9mpAb9a1I5rb+gHwi1802f/zVgBcLp53s6HLs9Ibr4XDBE5GJ8BHrvrLz+0nyumV0A+Bj14V\nvbCqXUpy//3ELlOIoREKd8v7wL98BDSrnlwJ/fwjhMrSU50+dvSim4h3R5eXGQKPoZfeusSOaE5G\nj4Les6p7aNgIF95UrIcuH2EBhGwi5u8QyecD7VT7Wd51aumtKFwXOhYAXLnNAEy93Rqpt11EBiMU\n11SPXqUZPbP7FjI7G3Bo2V0l1PZL4IevD+2rTuyPeO3Rc0+1j5bdZOTQOfBLrw2619Y9NH+O+8hj\nR7ubD64FTR46DcJsEL1+hBHGGNpva79z9fLgCvjlzxP6HPiV60AL7zP4Lmie2v7LL77s//kvAL3+\nOfGmb4k3RXWT0wr41Wv9hTlSZ95a7Ri6BH7tNUDPh3qI/5n0NUKLofITogvgY68N2u2QSbup0KFz\n4NdfA3TP4Y8NLQOHh2iuOh//PKHXwCeuG514H2Z7nctf+VwBn3zN0Fl3dNVDnwOf+qJM/a+jAuCb\nJAqX5ivg/mv/eyZEk88fOtwQVQIPPh9oPlb68LVHp0T++QDORAVw8rjQmbc1yACffe25nJim3V1J\njw2dDq2Pf8Gjs2BD1ONBxwIQLVq0aNFevyaiC6JFixYtFoBo0aJFixYLQLRo0aJFiwUgWrRo0aLF\nAhAtWrRo0WIBiBYtWrRosQBEixYtWrRYAKJFixYtWiwA0aJFixYtFoBo0aJFixYLQLRo0aJFiwUg\nWrRo0aLFAhAtWrRo0WIBiBYtWrRosQBEixYtWrRYAKJFixYtWiwA0aJFixYtFoBo0aJFixYLQLRo\n0aJFiwUgWrRo0aLFAhAtWrRo0WIBiBYtWrRosQBEixYtWrRYAKJFixYtFoBo0aJFixYLQLRo0aJF\niwUgWrRo0aLFAhAtWrRo0WIBiBYtWrRosQBEixYtWrRYAKJFixYtWiwA0aJFixYtFoBo0aJFixYL\nQLRo0aJFiwUgWrRo0aLFAhAtWrRo0WIBiBYtWrRosQBEixYtWrRYAKJFixYtWiwA0aJFixYtFoBo\n0aJFixYLQLRo0aJFiwUgWrRo0aLFAhAtWrRo0WIBiBYtWrRosQBEixYtWrRYAKJFixYtFoBo0aJF\nixYLQLRo0aJFiwUgWrRo0aLFAhAtWrRo0WIBiBYtWrRosQBEixYtWrRYAKJFixYtWiwA0aJFixYt\nFoBo0aJFixYLQLRo0aJFiwUgWrRo0aLFAhAtWrRo0T6f9v8D9/N04rCCLFMAAAAASUVORK5CYII=\n",
-      "text/plain": [
-       "<IPython.core.display.Image object>"
-      ]
-     },
-     "execution_count": 7,
-     "metadata": {},
-     "output_type": "execute_result"
-    }
-   ],
+   "outputs": [],
    "source": [
     "L.image(zoom=1.6)"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 8,
+   "execution_count": null,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -137,7 +107,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 9,
+   "execution_count": null,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -146,10 +116,8 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 10,
-   "metadata": {
-    "collapsed": true
-   },
+   "execution_count": null,
+   "metadata": {},
    "outputs": [],
    "source": [
     "L.dump(\"3 all movie 25 movie.mp4 type type zoom 1.6 adiam 1.0\")"
@@ -164,10 +132,8 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 11,
-   "metadata": {
-    "collapsed": true
-   },
+   "execution_count": null,
+   "metadata": {},
    "outputs": [],
    "source": [
     "random.seed(27848)\n",
@@ -176,7 +142,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 12,
+   "execution_count": null,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -189,7 +155,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 13,
+   "execution_count": null,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -198,21 +164,9 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 14,
+   "execution_count": null,
    "metadata": {},
-   "outputs": [
-    {
-     "data": {
-      "image/png": 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BvoVZZnz+f8HEzaQbUPqfIVf3zu1X93aifwkY4Ce3X9c5eayNaIJ4YgE88Iye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3xkMAuCdXJaxSpvWsKGJOBAXuMpQj9QFAVlVZKJw5UxjeFeF0rRL50XrOWkNUAQNrU6VCvVV9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UPnalkyrCRVZbjhy0HloycxKNZnt6QpZMkcezsc87Zzie6+Vvsn8jDPMW+aPEQ2K2MRv6r/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\n",
-      "text/plain": [
-       "<IPython.core.display.Image object>"
-      ]
-     },
-     "execution_count": 14,
-     "metadata": {},
-     "output_type": "execute_result"
-    }
-   ],
+   "outputs": [],
    "source": [
     "L.image(zoom=1.6)"
    ]
@@ -226,10 +180,8 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 15,
-   "metadata": {
-    "collapsed": true
-   },
+   "execution_count": null,
+   "metadata": {},
    "outputs": [],
    "source": [
     "estart = L.eval(\"pe\")\n",
@@ -238,10 +190,8 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 16,
-   "metadata": {
-    "collapsed": true
-   },
+   "execution_count": null,
+   "metadata": {},
    "outputs": [],
    "source": [
     "naccept = 0"
@@ -249,10 +199,8 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 17,
-   "metadata": {
-    "collapsed": true
-   },
+   "execution_count": null,
+   "metadata": {},
    "outputs": [],
    "source": [
     "energies = [estart]"
@@ -260,10 +208,8 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 18,
-   "metadata": {
-    "collapsed": true
-   },
+   "execution_count": null,
+   "metadata": {},
    "outputs": [],
    "source": [
     "niterations = 3000\n",
@@ -273,7 +219,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 19,
+   "execution_count": null,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -307,809 +253,9 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 20,
+   "execution_count": null,
    "metadata": {},
-   "outputs": [
-    {
-     "data": {
-      "application/javascript": [
-       "/* Put everything inside the global mpl namespace */\n",
-       "window.mpl = {};\n",
-       "\n",
-       "\n",
-       "mpl.get_websocket_type = function() {\n",
-       "    if (typeof(WebSocket) !== 'undefined') {\n",
-       "        return WebSocket;\n",
-       "    } else if (typeof(MozWebSocket) !== 'undefined') {\n",
-       "        return MozWebSocket;\n",
-       "    } else {\n",
-       "        alert('Your browser does not have WebSocket support.' +\n",
-       "              'Please try Chrome, Safari or Firefox ≥ 6. ' +\n",
-       "              'Firefox 4 and 5 are also supported but you ' +\n",
-       "              'have to enable WebSockets in about:config.');\n",
-       "    };\n",
-       "}\n",
-       "\n",
-       "mpl.figure = function(figure_id, websocket, ondownload, parent_element) {\n",
-       "    this.id = figure_id;\n",
-       "\n",
-       "    this.ws = websocket;\n",
-       "\n",
-       "    this.supports_binary = (this.ws.binaryType != undefined);\n",
-       "\n",
-       "    if (!this.supports_binary) {\n",
-       "        var warnings = document.getElementById(\"mpl-warnings\");\n",
-       "        if (warnings) {\n",
-       "            warnings.style.display = 'block';\n",
-       "            warnings.textContent = (\n",
-       "                \"This browser does not support binary websocket messages. \" +\n",
-       "                    \"Performance may be slow.\");\n",
-       "        }\n",
-       "    }\n",
-       "\n",
-       "    this.imageObj = new Image();\n",
-       "\n",
-       "    this.context = undefined;\n",
-       "    this.message = undefined;\n",
-       "    this.canvas = undefined;\n",
-       "    this.rubberband_canvas = undefined;\n",
-       "    this.rubberband_context = undefined;\n",
-       "    this.format_dropdown = undefined;\n",
-       "\n",
-       "    this.image_mode = 'full';\n",
-       "\n",
-       "    this.root = $('<div/>');\n",
-       "    this._root_extra_style(this.root)\n",
-       "    this.root.attr('style', 'display: inline-block');\n",
-       "\n",
-       "    $(parent_element).append(this.root);\n",
-       "\n",
-       "    this._init_header(this);\n",
-       "    this._init_canvas(this);\n",
-       "    this._init_toolbar(this);\n",
-       "\n",
-       "    var fig = this;\n",
-       "\n",
-       "    this.waiting = false;\n",
-       "\n",
-       "    this.ws.onopen =  function () {\n",
-       "            fig.send_message(\"supports_binary\", {value: fig.supports_binary});\n",
-       "            fig.send_message(\"send_image_mode\", {});\n",
-       "            if (mpl.ratio != 1) {\n",
-       "                fig.send_message(\"set_dpi_ratio\", {'dpi_ratio': mpl.ratio});\n",
-       "            }\n",
-       "            fig.send_message(\"refresh\", {});\n",
-       "        }\n",
-       "\n",
-       "    this.imageObj.onload = function() {\n",
-       "            if (fig.image_mode == 'full') {\n",
-       "                // Full images could contain transparency (where diff images\n",
-       "                // almost always do), so we need to clear the canvas so that\n",
-       "                // there is no ghosting.\n",
-       "                fig.context.clearRect(0, 0, fig.canvas.width, fig.canvas.height);\n",
-       "            }\n",
-       "            fig.context.drawImage(fig.imageObj, 0, 0);\n",
-       "        };\n",
-       "\n",
-       "    this.imageObj.onunload = function() {\n",
-       "        this.ws.close();\n",
-       "    }\n",
-       "\n",
-       "    this.ws.onmessage = this._make_on_message_function(this);\n",
-       "\n",
-       "    this.ondownload = ondownload;\n",
-       "}\n",
-       "\n",
-       "mpl.figure.prototype._init_header = function() {\n",
-       "    var titlebar = $(\n",
-       "        '<div class=\"ui-dialog-titlebar ui-widget-header ui-corner-all ' +\n",
-       "        'ui-helper-clearfix\"/>');\n",
-       "    var titletext = $(\n",
-       "        '<div class=\"ui-dialog-title\" style=\"width: 100%; ' +\n",
-       "        'text-align: center; padding: 3px;\"/>');\n",
-       "    titlebar.append(titletext)\n",
-       "    this.root.append(titlebar);\n",
-       "    this.header = titletext[0];\n",
-       "}\n",
-       "\n",
-       "\n",
-       "\n",
-       "mpl.figure.prototype._canvas_extra_style = function(canvas_div) {\n",
-       "\n",
-       "}\n",
-       "\n",
-       "\n",
-       "mpl.figure.prototype._root_extra_style = function(canvas_div) {\n",
-       "\n",
-       "}\n",
-       "\n",
-       "mpl.figure.prototype._init_canvas = function() {\n",
-       "    var fig = this;\n",
-       "\n",
-       "    var canvas_div = $('<div/>');\n",
-       "\n",
-       "    canvas_div.attr('style', 'position: relative; clear: both; outline: 0');\n",
-       "\n",
-       "    function canvas_keyboard_event(event) {\n",
-       "        return fig.key_event(event, event['data']);\n",
-       "    }\n",
-       "\n",
-       "    canvas_div.keydown('key_press', canvas_keyboard_event);\n",
-       "    canvas_div.keyup('key_release', canvas_keyboard_event);\n",
-       "    this.canvas_div = canvas_div\n",
-       "    this._canvas_extra_style(canvas_div)\n",
-       "    this.root.append(canvas_div);\n",
-       "\n",
-       "    var canvas = $('<canvas/>');\n",
-       "    canvas.addClass('mpl-canvas');\n",
-       "    canvas.attr('style', \"left: 0; top: 0; z-index: 0; outline: 0\")\n",
-       "\n",
-       "    this.canvas = canvas[0];\n",
-       "    this.context = canvas[0].getContext(\"2d\");\n",
-       "\n",
-       "    var backingStore = this.context.backingStorePixelRatio ||\n",
-       "\tthis.context.webkitBackingStorePixelRatio ||\n",
-       "\tthis.context.mozBackingStorePixelRatio ||\n",
-       "\tthis.context.msBackingStorePixelRatio ||\n",
-       "\tthis.context.oBackingStorePixelRatio ||\n",
-       "\tthis.context.backingStorePixelRatio || 1;\n",
-       "\n",
-       "    mpl.ratio = (window.devicePixelRatio || 1) / backingStore;\n",
-       "\n",
-       "    var rubberband = $('<canvas/>');\n",
-       "    rubberband.attr('style', \"position: absolute; left: 0; top: 0; z-index: 1;\")\n",
-       "\n",
-       "    var pass_mouse_events = true;\n",
-       "\n",
-       "    canvas_div.resizable({\n",
-       "        start: function(event, ui) {\n",
-       "            pass_mouse_events = false;\n",
-       "        },\n",
-       "        resize: function(event, ui) {\n",
-       "            fig.request_resize(ui.size.width, ui.size.height);\n",
-       "        },\n",
-       "        stop: function(event, ui) {\n",
-       "            pass_mouse_events = true;\n",
-       "            fig.request_resize(ui.size.width, ui.size.height);\n",
-       "        },\n",
-       "    });\n",
-       "\n",
-       "    function mouse_event_fn(event) {\n",
-       "        if (pass_mouse_events)\n",
-       "            return fig.mouse_event(event, event['data']);\n",
-       "    }\n",
-       "\n",
-       "    rubberband.mousedown('button_press', mouse_event_fn);\n",
-       "    rubberband.mouseup('button_release', mouse_event_fn);\n",
-       "    // Throttle sequential mouse events to 1 every 20ms.\n",
-       "    rubberband.mousemove('motion_notify', mouse_event_fn);\n",
-       "\n",
-       "    rubberband.mouseenter('figure_enter', mouse_event_fn);\n",
-       "    rubberband.mouseleave('figure_leave', mouse_event_fn);\n",
-       "\n",
-       "    canvas_div.on(\"wheel\", function (event) {\n",
-       "        event = event.originalEvent;\n",
-       "        event['data'] = 'scroll'\n",
-       "        if (event.deltaY < 0) {\n",
-       "            event.step = 1;\n",
-       "        } else {\n",
-       "            event.step = -1;\n",
-       "        }\n",
-       "        mouse_event_fn(event);\n",
-       "    });\n",
-       "\n",
-       "    canvas_div.append(canvas);\n",
-       "    canvas_div.append(rubberband);\n",
-       "\n",
-       "    this.rubberband = rubberband;\n",
-       "    this.rubberband_canvas = rubberband[0];\n",
-       "    this.rubberband_context = rubberband[0].getContext(\"2d\");\n",
-       "    this.rubberband_context.strokeStyle = \"#000000\";\n",
-       "\n",
-       "    this._resize_canvas = function(width, height) {\n",
-       "        // Keep the size of the canvas, canvas container, and rubber band\n",
-       "        // canvas in synch.\n",
-       "        canvas_div.css('width', width)\n",
-       "        canvas_div.css('height', height)\n",
-       "\n",
-       "        canvas.attr('width', width * mpl.ratio);\n",
-       "        canvas.attr('height', height * mpl.ratio);\n",
-       "        canvas.attr('style', 'width: ' + width + 'px; height: ' + height + 'px;');\n",
-       "\n",
-       "        rubberband.attr('width', width);\n",
-       "        rubberband.attr('height', height);\n",
-       "    }\n",
-       "\n",
-       "    // Set the figure to an initial 600x600px, this will subsequently be updated\n",
-       "    // upon first draw.\n",
-       "    this._resize_canvas(600, 600);\n",
-       "\n",
-       "    // Disable right mouse context menu.\n",
-       "    $(this.rubberband_canvas).bind(\"contextmenu\",function(e){\n",
-       "        return false;\n",
-       "    });\n",
-       "\n",
-       "    function set_focus () {\n",
-       "        canvas.focus();\n",
-       "        canvas_div.focus();\n",
-       "    }\n",
-       "\n",
-       "    window.setTimeout(set_focus, 100);\n",
-       "}\n",
-       "\n",
-       "mpl.figure.prototype._init_toolbar = function() {\n",
-       "    var fig = this;\n",
-       "\n",
-       "    var nav_element = $('<div/>')\n",
-       "    nav_element.attr('style', 'width: 100%');\n",
-       "    this.root.append(nav_element);\n",
-       "\n",
-       "    // Define a callback function for later on.\n",
-       "    function toolbar_event(event) {\n",
-       "        return fig.toolbar_button_onclick(event['data']);\n",
-       "    }\n",
-       "    function toolbar_mouse_event(event) {\n",
-       "        return fig.toolbar_button_onmouseover(event['data']);\n",
-       "    }\n",
-       "\n",
-       "    for(var toolbar_ind in mpl.toolbar_items) {\n",
-       "        var name = mpl.toolbar_items[toolbar_ind][0];\n",
-       "        var tooltip = mpl.toolbar_items[toolbar_ind][1];\n",
-       "        var image = mpl.toolbar_items[toolbar_ind][2];\n",
-       "        var method_name = mpl.toolbar_items[toolbar_ind][3];\n",
-       "\n",
-       "        if (!name) {\n",
-       "            // put a spacer in here.\n",
-       "            continue;\n",
-       "        }\n",
-       "        var button = $('<button/>');\n",
-       "        button.addClass('ui-button ui-widget ui-state-default ui-corner-all ' +\n",
-       "                        'ui-button-icon-only');\n",
-       "        button.attr('role', 'button');\n",
-       "        button.attr('aria-disabled', 'false');\n",
-       "        button.click(method_name, toolbar_event);\n",
-       "        button.mouseover(tooltip, toolbar_mouse_event);\n",
-       "\n",
-       "        var icon_img = $('<span/>');\n",
-       "        icon_img.addClass('ui-button-icon-primary ui-icon');\n",
-       "        icon_img.addClass(image);\n",
-       "        icon_img.addClass('ui-corner-all');\n",
-       "\n",
-       "        var tooltip_span = $('<span/>');\n",
-       "        tooltip_span.addClass('ui-button-text');\n",
-       "        tooltip_span.html(tooltip);\n",
-       "\n",
-       "        button.append(icon_img);\n",
-       "        button.append(tooltip_span);\n",
-       "\n",
-       "        nav_element.append(button);\n",
-       "    }\n",
-       "\n",
-       "    var fmt_picker_span = $('<span/>');\n",
-       "\n",
-       "    var fmt_picker = $('<select/>');\n",
-       "    fmt_picker.addClass('mpl-toolbar-option ui-widget ui-widget-content');\n",
-       "    fmt_picker_span.append(fmt_picker);\n",
-       "    nav_element.append(fmt_picker_span);\n",
-       "    this.format_dropdown = fmt_picker[0];\n",
-       "\n",
-       "    for (var ind in mpl.extensions) {\n",
-       "        var fmt = mpl.extensions[ind];\n",
-       "        var option = $(\n",
-       "            '<option/>', {selected: fmt === mpl.default_extension}).html(fmt);\n",
-       "        fmt_picker.append(option)\n",
-       "    }\n",
-       "\n",
-       "    // Add hover states to the ui-buttons\n",
-       "    $( \".ui-button\" ).hover(\n",
-       "        function() { $(this).addClass(\"ui-state-hover\");},\n",
-       "        function() { $(this).removeClass(\"ui-state-hover\");}\n",
-       "    );\n",
-       "\n",
-       "    var status_bar = $('<span class=\"mpl-message\"/>');\n",
-       "    nav_element.append(status_bar);\n",
-       "    this.message = status_bar[0];\n",
-       "}\n",
-       "\n",
-       "mpl.figure.prototype.request_resize = function(x_pixels, y_pixels) {\n",
-       "    // Request matplotlib to resize the figure. Matplotlib will then trigger a resize in the client,\n",
-       "    // which will in turn request a refresh of the image.\n",
-       "    this.send_message('resize', {'width': x_pixels, 'height': y_pixels});\n",
-       "}\n",
-       "\n",
-       "mpl.figure.prototype.send_message = function(type, properties) {\n",
-       "    properties['type'] = type;\n",
-       "    properties['figure_id'] = this.id;\n",
-       "    this.ws.send(JSON.stringify(properties));\n",
-       "}\n",
-       "\n",
-       "mpl.figure.prototype.send_draw_message = function() {\n",
-       "    if (!this.waiting) {\n",
-       "        this.waiting = true;\n",
-       "        this.ws.send(JSON.stringify({type: \"draw\", figure_id: this.id}));\n",
-       "    }\n",
-       "}\n",
-       "\n",
-       "\n",
-       "mpl.figure.prototype.handle_save = function(fig, msg) {\n",
-       "    var format_dropdown = fig.format_dropdown;\n",
-       "    var format = format_dropdown.options[format_dropdown.selectedIndex].value;\n",
-       "    fig.ondownload(fig, format);\n",
-       "}\n",
-       "\n",
-       "\n",
-       "mpl.figure.prototype.handle_resize = function(fig, msg) {\n",
-       "    var size = msg['size'];\n",
-       "    if (size[0] != fig.canvas.width || size[1] != fig.canvas.height) {\n",
-       "        fig._resize_canvas(size[0], size[1]);\n",
-       "        fig.send_message(\"refresh\", {});\n",
-       "    };\n",
-       "}\n",
-       "\n",
-       "mpl.figure.prototype.handle_rubberband = function(fig, msg) {\n",
-       "    var x0 = msg['x0'] / mpl.ratio;\n",
-       "    var y0 = (fig.canvas.height - msg['y0']) / mpl.ratio;\n",
-       "    var x1 = msg['x1'] / mpl.ratio;\n",
-       "    var y1 = (fig.canvas.height - msg['y1']) / mpl.ratio;\n",
-       "    x0 = Math.floor(x0) + 0.5;\n",
-       "    y0 = Math.floor(y0) + 0.5;\n",
-       "    x1 = Math.floor(x1) + 0.5;\n",
-       "    y1 = Math.floor(y1) + 0.5;\n",
-       "    var min_x = Math.min(x0, x1);\n",
-       "    var min_y = Math.min(y0, y1);\n",
-       "    var width = Math.abs(x1 - x0);\n",
-       "    var height = Math.abs(y1 - y0);\n",
-       "\n",
-       "    fig.rubberband_context.clearRect(\n",
-       "        0, 0, fig.canvas.width, fig.canvas.height);\n",
-       "\n",
-       "    fig.rubberband_context.strokeRect(min_x, min_y, width, height);\n",
-       "}\n",
-       "\n",
-       "mpl.figure.prototype.handle_figure_label = function(fig, msg) {\n",
-       "    // Updates the figure title.\n",
-       "    fig.header.textContent = msg['label'];\n",
-       "}\n",
-       "\n",
-       "mpl.figure.prototype.handle_cursor = function(fig, msg) {\n",
-       "    var cursor = msg['cursor'];\n",
-       "    switch(cursor)\n",
-       "    {\n",
-       "    case 0:\n",
-       "        cursor = 'pointer';\n",
-       "        break;\n",
-       "    case 1:\n",
-       "        cursor = 'default';\n",
-       "        break;\n",
-       "    case 2:\n",
-       "        cursor = 'crosshair';\n",
-       "        break;\n",
-       "    case 3:\n",
-       "        cursor = 'move';\n",
-       "        break;\n",
-       "    }\n",
-       "    fig.rubberband_canvas.style.cursor = cursor;\n",
-       "}\n",
-       "\n",
-       "mpl.figure.prototype.handle_message = function(fig, msg) {\n",
-       "    fig.message.textContent = msg['message'];\n",
-       "}\n",
-       "\n",
-       "mpl.figure.prototype.handle_draw = function(fig, msg) {\n",
-       "    // Request the server to send over a new figure.\n",
-       "    fig.send_draw_message();\n",
-       "}\n",
-       "\n",
-       "mpl.figure.prototype.handle_image_mode = function(fig, msg) {\n",
-       "    fig.image_mode = msg['mode'];\n",
-       "}\n",
-       "\n",
-       "mpl.figure.prototype.updated_canvas_event = function() {\n",
-       "    // Called whenever the canvas gets updated.\n",
-       "    this.send_message(\"ack\", {});\n",
-       "}\n",
-       "\n",
-       "// A function to construct a web socket function for onmessage handling.\n",
-       "// Called in the figure constructor.\n",
-       "mpl.figure.prototype._make_on_message_function = function(fig) {\n",
-       "    return function socket_on_message(evt) {\n",
-       "        if (evt.data instanceof Blob) {\n",
-       "            /* FIXME: We get \"Resource interpreted as Image but\n",
-       "             * transferred with MIME type text/plain:\" errors on\n",
-       "             * Chrome.  But how to set the MIME type?  It doesn't seem\n",
-       "             * to be part of the websocket stream */\n",
-       "            evt.data.type = \"image/png\";\n",
-       "\n",
-       "            /* Free the memory for the previous frames */\n",
-       "            if (fig.imageObj.src) {\n",
-       "                (window.URL || window.webkitURL).revokeObjectURL(\n",
-       "                    fig.imageObj.src);\n",
-       "            }\n",
-       "\n",
-       "            fig.imageObj.src = (window.URL || window.webkitURL).createObjectURL(\n",
-       "                evt.data);\n",
-       "            fig.updated_canvas_event();\n",
-       "            fig.waiting = false;\n",
-       "            return;\n",
-       "        }\n",
-       "        else if (typeof evt.data === 'string' && evt.data.slice(0, 21) == \"data:image/png;base64\") {\n",
-       "            fig.imageObj.src = evt.data;\n",
-       "            fig.updated_canvas_event();\n",
-       "            fig.waiting = false;\n",
-       "            return;\n",
-       "        }\n",
-       "\n",
-       "        var msg = JSON.parse(evt.data);\n",
-       "        var msg_type = msg['type'];\n",
-       "\n",
-       "        // Call the  \"handle_{type}\" callback, which takes\n",
-       "        // the figure and JSON message as its only arguments.\n",
-       "        try {\n",
-       "            var callback = fig[\"handle_\" + msg_type];\n",
-       "        } catch (e) {\n",
-       "            console.log(\"No handler for the '\" + msg_type + \"' message type: \", msg);\n",
-       "            return;\n",
-       "        }\n",
-       "\n",
-       "        if (callback) {\n",
-       "            try {\n",
-       "                // console.log(\"Handling '\" + msg_type + \"' message: \", msg);\n",
-       "                callback(fig, msg);\n",
-       "            } catch (e) {\n",
-       "                console.log(\"Exception inside the 'handler_\" + msg_type + \"' callback:\", e, e.stack, msg);\n",
-       "            }\n",
-       "        }\n",
-       "    };\n",
-       "}\n",
-       "\n",
-       "// from http://stackoverflow.com/questions/1114465/getting-mouse-location-in-canvas\n",
-       "mpl.findpos = function(e) {\n",
-       "    //this section is from http://www.quirksmode.org/js/events_properties.html\n",
-       "    var targ;\n",
-       "    if (!e)\n",
-       "        e = window.event;\n",
-       "    if (e.target)\n",
-       "        targ = e.target;\n",
-       "    else if (e.srcElement)\n",
-       "        targ = e.srcElement;\n",
-       "    if (targ.nodeType == 3) // defeat Safari bug\n",
-       "        targ = targ.parentNode;\n",
-       "\n",
-       "    // jQuery normalizes the pageX and pageY\n",
-       "    // pageX,Y are the mouse positions relative to the document\n",
-       "    // offset() returns the position of the element relative to the document\n",
-       "    var x = e.pageX - $(targ).offset().left;\n",
-       "    var y = e.pageY - $(targ).offset().top;\n",
-       "\n",
-       "    return {\"x\": x, \"y\": y};\n",
-       "};\n",
-       "\n",
-       "/*\n",
-       " * return a copy of an object with only non-object keys\n",
-       " * we need this to avoid circular references\n",
-       " * http://stackoverflow.com/a/24161582/3208463\n",
-       " */\n",
-       "function simpleKeys (original) {\n",
-       "  return Object.keys(original).reduce(function (obj, key) {\n",
-       "    if (typeof original[key] !== 'object')\n",
-       "        obj[key] = original[key]\n",
-       "    return obj;\n",
-       "  }, {});\n",
-       "}\n",
-       "\n",
-       "mpl.figure.prototype.mouse_event = function(event, name) {\n",
-       "    var canvas_pos = mpl.findpos(event)\n",
-       "\n",
-       "    if (name === 'button_press')\n",
-       "    {\n",
-       "        this.canvas.focus();\n",
-       "        this.canvas_div.focus();\n",
-       "    }\n",
-       "\n",
-       "    var x = canvas_pos.x * mpl.ratio;\n",
-       "    var y = canvas_pos.y * mpl.ratio;\n",
-       "\n",
-       "    this.send_message(name, {x: x, y: y, button: event.button,\n",
-       "                             step: event.step,\n",
-       "                             guiEvent: simpleKeys(event)});\n",
-       "\n",
-       "    /* This prevents the web browser from automatically changing to\n",
-       "     * the text insertion cursor when the button is pressed.  We want\n",
-       "     * to control all of the cursor setting manually through the\n",
-       "     * 'cursor' event from matplotlib */\n",
-       "    event.preventDefault();\n",
-       "    return false;\n",
-       "}\n",
-       "\n",
-       "mpl.figure.prototype._key_event_extra = function(event, name) {\n",
-       "    // Handle any extra behavior associated with a key event\n",
-       "}\n",
-       "\n",
-       "mpl.figure.prototype.key_event = function(event, name) {\n",
-       "\n",
-       "    // Prevent repeat events\n",
-       "    if (name == 'key_press')\n",
-       "    {\n",
-       "        if (event.which === this._key)\n",
-       "            return;\n",
-       "        else\n",
-       "            this._key = event.which;\n",
-       "    }\n",
-       "    if (name == 'key_release')\n",
-       "        this._key = null;\n",
-       "\n",
-       "    var value = '';\n",
-       "    if (event.ctrlKey && event.which != 17)\n",
-       "        value += \"ctrl+\";\n",
-       "    if (event.altKey && event.which != 18)\n",
-       "        value += \"alt+\";\n",
-       "    if (event.shiftKey && event.which != 16)\n",
-       "        value += \"shift+\";\n",
-       "\n",
-       "    value += 'k';\n",
-       "    value += event.which.toString();\n",
-       "\n",
-       "    this._key_event_extra(event, name);\n",
-       "\n",
-       "    this.send_message(name, {key: value,\n",
-       "                             guiEvent: simpleKeys(event)});\n",
-       "    return false;\n",
-       "}\n",
-       "\n",
-       "mpl.figure.prototype.toolbar_button_onclick = function(name) {\n",
-       "    if (name == 'download') {\n",
-       "        this.handle_save(this, null);\n",
-       "    } else {\n",
-       "        this.send_message(\"toolbar_button\", {name: name});\n",
-       "    }\n",
-       "};\n",
-       "\n",
-       "mpl.figure.prototype.toolbar_button_onmouseover = function(tooltip) {\n",
-       "    this.message.textContent = tooltip;\n",
-       "};\n",
-       "mpl.toolbar_items = [[\"Home\", \"Reset original view\", \"fa fa-home icon-home\", \"home\"], [\"Back\", \"Back to  previous view\", \"fa fa-arrow-left icon-arrow-left\", \"back\"], [\"Forward\", \"Forward to next view\", \"fa fa-arrow-right icon-arrow-right\", \"forward\"], [\"\", \"\", \"\", \"\"], [\"Pan\", \"Pan axes with left mouse, zoom with right\", \"fa fa-arrows icon-move\", \"pan\"], [\"Zoom\", \"Zoom to rectangle\", \"fa fa-square-o icon-check-empty\", \"zoom\"], [\"\", \"\", \"\", \"\"], [\"Download\", \"Download plot\", \"fa fa-floppy-o icon-save\", \"download\"]];\n",
-       "\n",
-       "mpl.extensions = [\"eps\", \"pdf\", \"png\", \"ps\", \"raw\", \"svg\"];\n",
-       "\n",
-       "mpl.default_extension = \"png\";var comm_websocket_adapter = function(comm) {\n",
-       "    // Create a \"websocket\"-like object which calls the given IPython comm\n",
-       "    // object with the appropriate methods. Currently this is a non binary\n",
-       "    // socket, so there is still some room for performance tuning.\n",
-       "    var ws = {};\n",
-       "\n",
-       "    ws.close = function() {\n",
-       "        comm.close()\n",
-       "    };\n",
-       "    ws.send = function(m) {\n",
-       "        //console.log('sending', m);\n",
-       "        comm.send(m);\n",
-       "    };\n",
-       "    // Register the callback with on_msg.\n",
-       "    comm.on_msg(function(msg) {\n",
-       "        //console.log('receiving', msg['content']['data'], msg);\n",
-       "        // Pass the mpl event to the overridden (by mpl) onmessage function.\n",
-       "        ws.onmessage(msg['content']['data'])\n",
-       "    });\n",
-       "    return ws;\n",
-       "}\n",
-       "\n",
-       "mpl.mpl_figure_comm = function(comm, msg) {\n",
-       "    // This is the function which gets called when the mpl process\n",
-       "    // starts-up an IPython Comm through the \"matplotlib\" channel.\n",
-       "\n",
-       "    var id = msg.content.data.id;\n",
-       "    // Get hold of the div created by the display call when the Comm\n",
-       "    // socket was opened in Python.\n",
-       "    var element = $(\"#\" + id);\n",
-       "    var ws_proxy = comm_websocket_adapter(comm)\n",
-       "\n",
-       "    function ondownload(figure, format) {\n",
-       "        window.open(figure.imageObj.src);\n",
-       "    }\n",
-       "\n",
-       "    var fig = new mpl.figure(id, ws_proxy,\n",
-       "                           ondownload,\n",
-       "                           element.get(0));\n",
-       "\n",
-       "    // Call onopen now - mpl needs it, as it is assuming we've passed it a real\n",
-       "    // web socket which is closed, not our websocket->open comm proxy.\n",
-       "    ws_proxy.onopen();\n",
-       "\n",
-       "    fig.parent_element = element.get(0);\n",
-       "    fig.cell_info = mpl.find_output_cell(\"<div id='\" + id + \"'></div>\");\n",
-       "    if (!fig.cell_info) {\n",
-       "        console.error(\"Failed to find cell for figure\", id, fig);\n",
-       "        return;\n",
-       "    }\n",
-       "\n",
-       "    var output_index = fig.cell_info[2]\n",
-       "    var cell = fig.cell_info[0];\n",
-       "\n",
-       "};\n",
-       "\n",
-       "mpl.figure.prototype.handle_close = function(fig, msg) {\n",
-       "    var width = fig.canvas.width/mpl.ratio\n",
-       "    fig.root.unbind('remove')\n",
-       "\n",
-       "    // Update the output cell to use the data from the current canvas.\n",
-       "    fig.push_to_output();\n",
-       "    var dataURL = fig.canvas.toDataURL();\n",
-       "    // Re-enable the keyboard manager in IPython - without this line, in FF,\n",
-       "    // the notebook keyboard shortcuts fail.\n",
-       "    IPython.keyboard_manager.enable()\n",
-       "    $(fig.parent_element).html('<img src=\"' + dataURL + '\" width=\"' + width + '\">');\n",
-       "    fig.close_ws(fig, msg);\n",
-       "}\n",
-       "\n",
-       "mpl.figure.prototype.close_ws = function(fig, msg){\n",
-       "    fig.send_message('closing', msg);\n",
-       "    // fig.ws.close()\n",
-       "}\n",
-       "\n",
-       "mpl.figure.prototype.push_to_output = function(remove_interactive) {\n",
-       "    // Turn the data on the canvas into data in the output cell.\n",
-       "    var width = this.canvas.width/mpl.ratio\n",
-       "    var dataURL = this.canvas.toDataURL();\n",
-       "    this.cell_info[1]['text/html'] = '<img src=\"' + dataURL + '\" width=\"' + width + '\">';\n",
-       "}\n",
-       "\n",
-       "mpl.figure.prototype.updated_canvas_event = function() {\n",
-       "    // Tell IPython that the notebook contents must change.\n",
-       "    IPython.notebook.set_dirty(true);\n",
-       "    this.send_message(\"ack\", {});\n",
-       "    var fig = this;\n",
-       "    // Wait a second, then push the new image to the DOM so\n",
-       "    // that it is saved nicely (might be nice to debounce this).\n",
-       "    setTimeout(function () { fig.push_to_output() }, 1000);\n",
-       "}\n",
-       "\n",
-       "mpl.figure.prototype._init_toolbar = function() {\n",
-       "    var fig = this;\n",
-       "\n",
-       "    var nav_element = $('<div/>')\n",
-       "    nav_element.attr('style', 'width: 100%');\n",
-       "    this.root.append(nav_element);\n",
-       "\n",
-       "    // Define a callback function for later on.\n",
-       "    function toolbar_event(event) {\n",
-       "        return fig.toolbar_button_onclick(event['data']);\n",
-       "    }\n",
-       "    function toolbar_mouse_event(event) {\n",
-       "        return fig.toolbar_button_onmouseover(event['data']);\n",
-       "    }\n",
-       "\n",
-       "    for(var toolbar_ind in mpl.toolbar_items){\n",
-       "        var name = mpl.toolbar_items[toolbar_ind][0];\n",
-       "        var tooltip = mpl.toolbar_items[toolbar_ind][1];\n",
-       "        var image = mpl.toolbar_items[toolbar_ind][2];\n",
-       "        var method_name = mpl.toolbar_items[toolbar_ind][3];\n",
-       "\n",
-       "        if (!name) { continue; };\n",
-       "\n",
-       "        var button = $('<button class=\"btn btn-default\" href=\"#\" title=\"' + name + '\"><i class=\"fa ' + image + ' fa-lg\"></i></button>');\n",
-       "        button.click(method_name, toolbar_event);\n",
-       "        button.mouseover(tooltip, toolbar_mouse_event);\n",
-       "        nav_element.append(button);\n",
-       "    }\n",
-       "\n",
-       "    // Add the status bar.\n",
-       "    var status_bar = $('<span class=\"mpl-message\" style=\"text-align:right; float: right;\"/>');\n",
-       "    nav_element.append(status_bar);\n",
-       "    this.message = status_bar[0];\n",
-       "\n",
-       "    // Add the close button to the window.\n",
-       "    var buttongrp = $('<div class=\"btn-group inline pull-right\"></div>');\n",
-       "    var button = $('<button class=\"btn btn-mini btn-primary\" href=\"#\" title=\"Stop Interaction\"><i class=\"fa fa-power-off icon-remove icon-large\"></i></button>');\n",
-       "    button.click(function (evt) { fig.handle_close(fig, {}); } );\n",
-       "    button.mouseover('Stop Interaction', toolbar_mouse_event);\n",
-       "    buttongrp.append(button);\n",
-       "    var titlebar = this.root.find($('.ui-dialog-titlebar'));\n",
-       "    titlebar.prepend(buttongrp);\n",
-       "}\n",
-       "\n",
-       "mpl.figure.prototype._root_extra_style = function(el){\n",
-       "    var fig = this\n",
-       "    el.on(\"remove\", function(){\n",
-       "\tfig.close_ws(fig, {});\n",
-       "    });\n",
-       "}\n",
-       "\n",
-       "mpl.figure.prototype._canvas_extra_style = function(el){\n",
-       "    // this is important to make the div 'focusable\n",
-       "    el.attr('tabindex', 0)\n",
-       "    // reach out to IPython and tell the keyboard manager to turn it's self\n",
-       "    // off when our div gets focus\n",
-       "\n",
-       "    // location in version 3\n",
-       "    if (IPython.notebook.keyboard_manager) {\n",
-       "        IPython.notebook.keyboard_manager.register_events(el);\n",
-       "    }\n",
-       "    else {\n",
-       "        // location in version 2\n",
-       "        IPython.keyboard_manager.register_events(el);\n",
-       "    }\n",
-       "\n",
-       "}\n",
-       "\n",
-       "mpl.figure.prototype._key_event_extra = function(event, name) {\n",
-       "    var manager = IPython.notebook.keyboard_manager;\n",
-       "    if (!manager)\n",
-       "        manager = IPython.keyboard_manager;\n",
-       "\n",
-       "    // Check for shift+enter\n",
-       "    if (event.shiftKey && event.which == 13) {\n",
-       "        this.canvas_div.blur();\n",
-       "        // select the cell after this one\n",
-       "        var index = IPython.notebook.find_cell_index(this.cell_info[0]);\n",
-       "        IPython.notebook.select(index + 1);\n",
-       "    }\n",
-       "}\n",
-       "\n",
-       "mpl.figure.prototype.handle_save = function(fig, msg) {\n",
-       "    fig.ondownload(fig, null);\n",
-       "}\n",
-       "\n",
-       "\n",
-       "mpl.find_output_cell = function(html_output) {\n",
-       "    // Return the cell and output element which can be found *uniquely* in the notebook.\n",
-       "    // Note - this is a bit hacky, but it is done because the \"notebook_saving.Notebook\"\n",
-       "    // IPython event is triggered only after the cells have been serialized, which for\n",
-       "    // our purposes (turning an active figure into a static one), is too late.\n",
-       "    var cells = IPython.notebook.get_cells();\n",
-       "    var ncells = cells.length;\n",
-       "    for (var i=0; i<ncells; i++) {\n",
-       "        var cell = cells[i];\n",
-       "        if (cell.cell_type === 'code'){\n",
-       "            for (var j=0; j<cell.output_area.outputs.length; j++) {\n",
-       "                var data = cell.output_area.outputs[j];\n",
-       "                if (data.data) {\n",
-       "                    // IPython >= 3 moved mimebundle to data attribute of output\n",
-       "                    data = data.data;\n",
-       "                }\n",
-       "                if (data['text/html'] == html_output) {\n",
-       "                    return [cell, data, j];\n",
-       "                }\n",
-       "            }\n",
-       "        }\n",
-       "    }\n",
-       "}\n",
-       "\n",
-       "// Register the function which deals with the matplotlib target/channel.\n",
-       "// The kernel may be null if the page has been refreshed.\n",
-       "if (IPython.notebook.kernel != null) {\n",
-       "    IPython.notebook.kernel.comm_manager.register_target('matplotlib', mpl.mpl_figure_comm);\n",
-       "}\n"
-      ],
-      "text/plain": [
-       "<IPython.core.display.Javascript object>"
-      ]
-     },
-     "metadata": {},
-     "output_type": "display_data"
-    },
-    {
-     "data": {
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\" width=\"640\">"
-      ],
-      "text/plain": [
-       "<IPython.core.display.HTML object>"
-      ]
-     },
-     "metadata": {},
-     "output_type": "display_data"
-    },
-    {
-     "data": {
-      "text/plain": [
-       "[<matplotlib.lines.Line2D at 0x7f27841c6668>]"
-      ]
-     },
-     "execution_count": 20,
-     "metadata": {},
-     "output_type": "execute_result"
-    }
-   ],
+   "outputs": [],
    "source": [
     "plt.xlabel('iteration')\n",
     "plt.ylabel('potential energy')\n",
@@ -1118,111 +264,53 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 21,
+   "execution_count": null,
    "metadata": {},
-   "outputs": [
-    {
-     "data": {
-      "text/plain": [
-       "-2.7617330706844485"
-      ]
-     },
-     "execution_count": 21,
-     "metadata": {},
-     "output_type": "execute_result"
-    }
-   ],
+   "outputs": [],
    "source": [
     "L.eval(\"pe\")"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 22,
+   "execution_count": null,
    "metadata": {},
-   "outputs": [
-    {
-     "data": {
-      "text/plain": [
-       "-2.9871561644794546"
-      ]
-     },
-     "execution_count": 22,
-     "metadata": {},
-     "output_type": "execute_result"
-    }
-   ],
+   "outputs": [],
    "source": [
     "emin"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 23,
+   "execution_count": null,
    "metadata": {},
-   "outputs": [
-    {
-     "data": {
-      "text/plain": [
-       "23.597375873270526"
-      ]
-     },
-     "execution_count": 23,
-     "metadata": {},
-     "output_type": "execute_result"
-    }
-   ],
+   "outputs": [],
    "source": [
     "estart"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 24,
+   "execution_count": null,
    "metadata": {},
-   "outputs": [
-    {
-     "data": {
-      "text/plain": [
-       "534"
-      ]
-     },
-     "execution_count": 24,
-     "metadata": {},
-     "output_type": "execute_result"
-    }
-   ],
+   "outputs": [],
    "source": [
     "naccept"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 25,
+   "execution_count": null,
    "metadata": {},
-   "outputs": [
-    {
-     "data": {
-      "image/png": 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do5sckN+adx0WDym/2jZ6s4NxxYsqazOlUsETV9oVsm+Za7e4djFuMXAzGfH1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\n+JuLAIVVE4UvpfDA8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quimABWa2OtvwB17E6eL4AD4GLn13gbUQLMlDpI0+l4XFufzzEe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jo8kkWSywv9/43+WyAQDZG+IEVyuB2yw0Om/DbQi5boz7386ClrmehLm+fRs3b+LwEPM5oqiZ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\nYZwZyQAAAABJRU5ErkJggg==\n",
-      "text/plain": [
-       "<IPython.core.display.Image object>"
-      ]
-     },
-     "execution_count": 25,
-     "metadata": {},
-     "output_type": "execute_result"
-    }
-   ],
+   "outputs": [],
    "source": [
     "L.image(zoom=1.6)"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 26,
-   "metadata": {
-    "collapsed": true
-   },
+   "execution_count": null,
+   "metadata": {},
    "outputs": [],
    "source": [
     "# close dump file to access it\n",
@@ -1231,23 +319,9 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 27,
+   "execution_count": null,
    "metadata": {},
-   "outputs": [
-    {
-     "data": {
-      "text/html": [
-       "<video controls><source src=\"movie.mp4\"></video>"
-      ],
-      "text/plain": [
-       "<IPython.core.display.HTML object>"
-      ]
-     },
-     "execution_count": 27,
-     "metadata": {},
-     "output_type": "execute_result"
-    }
-   ],
+   "outputs": [],
    "source": [
     "L.video(\"movie.mp4\")"
    ]
@@ -1255,9 +329,7 @@
   {
    "cell_type": "code",
    "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
+   "metadata": {},
    "outputs": [],
    "source": []
   }
@@ -1278,7 +350,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.6.2"
+   "version": "3.9.2"
   }
  },
  "nbformat": 4,
diff --git a/python/examples/pylammps/simple.ipynb b/python/examples/pylammps/simple.ipynb
index d305aaa7e6..aecf89d3d9 100644
--- a/python/examples/pylammps/simple.ipynb
+++ b/python/examples/pylammps/simple.ipynb
@@ -4,74 +4,32 @@
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "# Using LAMMPS with iPython and Jupyter"
+    "# Example 1: Using LAMMPS with PyLammps"
    ]
   },
   {
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "LAMMPS can be run interactively using iPython easily. This tutorial shows how to set this up."
+    "The LAMMPS Python package provides multiple interfaces. The `PyLammps` interface is a high-level abstration of the low-level `lammps` interface. `IPyLammps` further extends this interface with functions that are useful for Jupyter notebooks to enable embedding generated graphics and videos."
    ]
   },
   {
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "## Installation"
+    "## Prerequisites\n",
+    "\n",
+    "Before Running this example, make sure your Python environment can find the LAMMPS shared library (`liblammps.so`) and the LAMMPS Python package is installed. If you followed the [README](README.md) in this folder, this should already be the case. You can also find more information about how to compile LAMMPS and install the LAMMPS Python package in the [LAMMPS manual](https://lammps.sandia.gov/doc/Python_install.html). There is also a dedicated [PyLammps HowTo](https://lammps.sandia.gov/doc/Howto_pylammps.html)."
    ]
   },
   {
    "cell_type": "markdown",
    "metadata": {},
    "source": [
-    "1. Download the latest version of LAMMPS into a folder (we will calls this `$LAMMPS_DIR` from now on)\n",
-    "2. Compile LAMMPS as a shared library and enable exceptions and PNG support\n",
-    "   ```bash\n",
-    "   cd $LAMMPS_DIR/src\n",
-    "   make mpi mode=shlib LMP_INC=\"-DLAMMPS_PNG -DLAMMPS_EXCEPTIONS\" JPG_LIB=\"-lpng\"\n",
-    "   ```\n",
+    "## Creating a new simulation\n",
     "\n",
-    "3. Create a python virtualenv\n",
-    "   ```bash\n",
-    "   virtualenv testing\n",
-    "   source testing/bin/activate\n",
-    "   ```\n",
-    "\n",
-    "4. Inside the virtualenv install the lammps package\n",
-    "   ```\n",
-    "   (testing) cd $LAMMPS_DIR/python\n",
-    "   (testing) python install.py\n",
-    "   (testing) cd   # move to your working directory\n",
-    "   ```\n",
-    "\n",
-    "5. Install jupyter and ipython in the virtualenv\n",
-    "   ```bash\n",
-    "   (testing) pip install ipython jupyter\n",
-    "   ```\n",
-    "\n",
-    "6. Run jupyter notebook\n",
-    "   ```bash\n",
-    "   (testing) jupyter notebook\n",
-    "   ```"
-   ]
-  },
-  {
-   "cell_type": "markdown",
-   "metadata": {},
-   "source": [
-    "## Example"
-   ]
-  },
-  {
-   "cell_type": "code",
-   "execution_count": null,
-   "metadata": {
-    "collapsed": true
-   },
-   "outputs": [],
-   "source": [
-    "from lammps import IPyLammps"
+    "Once the LAMMPS shared library and the LAMMPS Python package are installed, you can create a new LAMMMPS instance in your Python interpreter as follows:"
    ]
   },
   {
@@ -80,22 +38,53 @@
    "metadata": {},
    "outputs": [],
    "source": [
+    "from lammps import IPyLammps\n",
     "L = IPyLammps()"
    ]
   },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "With `PyLammps`/`IPyLammps` you can write LAMMPS simulations similar to the input script language. Take the following LAMMPS input script:\n",
+    "\n",
+    "```bash\n",
+    "# 3d Lennard-Jones melt\n",
+    "\n",
+    "units        lj\n",
+    "atom_style   atomic\n",
+    "\n",
+    "lattice      fcc 0.8442\n",
+    "region       box block 0 4 0 4 0 4\n",
+    "create_box   1 box\n",
+    "create_atoms 1 box\n",
+    "mass         1 1.0\n",
+    "\n",
+    "velocity     all create 1.44 87287 loop geom\n",
+    "\n",
+    "pair_style   lj/cut 2.5\n",
+    "pair_coeff   1 1 1.0 1.0 2.5\n",
+    "\n",
+    "neighbor     0.3 bin\n",
+    "neigh_modify delay 0 every 20 check no\n",
+    "\n",
+    "fix          1 all nve\n",
+    "\n",
+    "thermo       50\n",
+    "```\n",
+    "The equivalent can be written with `PyLammps`/`IPyLammps`:"
+   ]
+  },
   {
    "cell_type": "code",
    "execution_count": null,
    "metadata": {},
    "outputs": [],
    "source": [
-    "import math\n",
-    "\n",
     "# 3d Lennard-Jones melt\n",
     "\n",
     "L.units(\"lj\")\n",
     "L.atom_style(\"atomic\")\n",
-    "L.atom_modify(\"map array\")\n",
     "\n",
     "L.lattice(\"fcc\", 0.8442)\n",
     "L.region(\"box\", \"block\", 0, 4, 0, 4, 0, 4)\n",
@@ -111,13 +100,18 @@
     "L.neighbor(0.3, \"bin\")\n",
     "L.neigh_modify(\"delay\", 0, \"every\", 20, \"check no\")\n",
     "\n",
-    "L.fix(\"1 all nve\")\n",
+    "L.fix(\"1\", \"all\", \"nve\")\n",
     "\n",
-    "L.variable(\"fx atom fx\")\n",
+    "L.thermo(50)"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "## Visualizing the initial state\n",
     "\n",
-    "L.info(\"all\")\n",
-    "\n",
-    "L.run(10)"
+    "`IPyLammps` allows you to visualize the current simulation state with the [image](https://lammps.sandia.gov/doc/Python_module.html#lammps.IPyLammps.image) command. Here we use it to create an image of the initial state of the system."
    ]
   },
   {
@@ -128,6 +122,170 @@
    "source": [
     "L.image(zoom=1.0)"
    ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "## Running simulations\n",
+    "\n",
+    "Use the `run` command to start the simulation. In Jupyter the return value of the last command will be displayed. The `run` command will return the output of the simulation."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "L.run(150)"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "You can suppress it by adding a semicolon `;`."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "L.run(100);"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "Visualizing the system will now show us how the atoms have moved."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "L.image(zoom=1.0)"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "## Post-processing thermo output\n",
+    "\n",
+    "Independent of whether or not you suppress or show the output of the `run` command, `PyLammps` will record the output. Each `run` command creates a new entry in the `L.runs` list. So far our PyLammps instance `L` executed two `run` commands:"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "len(L.runs)"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "Each entry contains information about the simulation run, including the thermo output for the printed out time steps.\n",
+    "\n",
+    "```bash\n",
+    "# thermo output of a LAMMPS simulation run\n",
+    "Step Temp E_pair E_mol TotEng Press\n",
+    "       0         1.44   -6.7733681            0   -4.6218056   -5.0244179\n",
+    "      50   0.70303849   -5.6796164            0    -4.629178   0.50453907\n",
+    "     100   0.72628044   -5.7150774            0   -4.6299123   0.29765862\n",
+    "     150   0.78441711    -5.805142            0   -4.6331125 -0.086709661\n",
+    "```\n",
+    "\n",
+    "`PyLammps` already parses this information and makes it available as dictionaries and arrays."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "L.runs[0]"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "L.runs[1]"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "For example, the first run was 150 time steps, with printing out a line every 50 steps. You can access the list of time steps using `{entry}.thermo.Step`."
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "L.runs[0].thermo.Step"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "The corresponding values of each thermo quantity are also accessed this way:"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "L.runs[0].thermo.TotEng"
+   ]
+  },
+  {
+   "cell_type": "markdown",
+   "metadata": {},
+   "source": [
+    "Together you can use this information to run post-processing on these values or even plot it using `matplotlib`:"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "%matplotlib inline\n",
+    "import matplotlib.pyplot as plt\n",
+    "\n",
+    "plt.xlabel('time step')\n",
+    "plt.ylabel('Total Energy')\n",
+    "plt.plot(L.runs[0].thermo.Step, L.runs[0].thermo.TotEng)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": []
   }
  ],
  "metadata": {
@@ -146,7 +304,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.6.2"
+   "version": "3.9.2"
   }
  },
  "nbformat": 4,
diff --git a/python/lammps/__init__.py b/python/lammps/__init__.py
index 48839273c5..e6ffd779a9 100644
--- a/python/lammps/__init__.py
+++ b/python/lammps/__init__.py
@@ -15,7 +15,7 @@ from .pylammps import *
 
 # convert module string version to numeric version
 def get_version_number():
-    from datetime import datetime
+    import time
     from sys import version_info
     vstring = None
     if version_info.major == 3 and version_info.minor >= 8:
@@ -32,7 +32,7 @@ def get_version_number():
     if not vstring:
         return 0
 
-    d = datetime.strptime(vstring, "%d%b%Y")
-    return d.year*10000 + d.month*100 + d.day
+    t = time.strptime(vstring, "%d%b%Y")
+    return t.tm_year*10000 + t.tm_mon*100 + t.tm_mday
 
 __version__ = get_version_number()
diff --git a/python/lammps/core.py b/python/lammps/core.py
index d1bc7bc138..1f606f67f4 100644
--- a/python/lammps/core.py
+++ b/python/lammps/core.py
@@ -39,6 +39,20 @@ class MPIAbortException(Exception):
 
 # -------------------------------------------------------------------------
 
+class ExceptionCheck:
+  """Utility class to rethrow LAMMPS C++ exceptions as Python exceptions"""
+  def __init__(self, lmp):
+    self.lmp = lmp
+
+  def __enter__(self):
+    pass
+
+  def __exit__(self, type, value, traceback):
+    if self.lmp.has_exceptions and self.lmp.lib.lammps_has_error(self.lmp.lmp):
+      raise self.lmp._lammps_exception
+
+# -------------------------------------------------------------------------
+
 class lammps(object):
   """Create an instance of the LAMMPS Python class.
 
@@ -121,18 +135,16 @@ class lammps(object):
         lib_ext = ".so"
 
     if not self.lib:
-      try:
-        if not name:
-          self.lib = CDLL(join(modpath,"liblammps" + lib_ext),RTLD_GLOBAL)
+      if name:
+        libpath = join(modpath,"liblammps_%s" % name + lib_ext)
+      else:
+        libpath = join(modpath,"liblammps" + lib_ext)
+      if not os.path.isfile(libpath):
+        if name:
+          libpath = "liblammps_%s" % name + lib_ext
         else:
-          self.lib = CDLL(join(modpath,"liblammps_%s" % name + lib_ext),
-                          RTLD_GLOBAL)
-      except:
-        if not name:
-          self.lib = CDLL("liblammps" + lib_ext,RTLD_GLOBAL)
-        else:
-          self.lib = CDLL("liblammps_%s" % name + lib_ext,RTLD_GLOBAL)
-
+          libpath = "liblammps" + lib_ext
+      self.lib = CDLL(libpath,RTLD_GLOBAL)
 
     # declare all argument and return types for all library methods here.
     # exceptions are where the arguments depend on certain conditions and
@@ -266,6 +278,9 @@ class lammps(object):
 
     self.lib.lammps_id_name.argtypes = [c_void_p, c_char_p, c_int, c_char_p, c_int]
 
+    self.lib.lammps_plugin_count.argtypes = [ ]
+    self.lib.lammps_plugin_name.argtypes = [c_int, c_char_p, c_char_p, c_int]
+
     self.lib.lammps_version.argtypes = [c_void_p]
 
     self.lib.lammps_get_os_info.argtypes = [c_char_p, c_int]
@@ -286,15 +301,16 @@ class lammps(object):
     self.lib.lammps_fix_external_set_energy_global = [c_void_p, c_char_p, c_double]
     self.lib.lammps_fix_external_set_virial_global = [c_void_p, c_char_p, POINTER(c_double)]
 
-    # detect if Python is using version of mpi4py that can pass a communicator
-
+    # detect if Python is using a version of mpi4py that can pass communicators
+    # only needed if LAMMPS has been compiled with MPI support.
     self.has_mpi4py = False
-    try:
-      from mpi4py import __version__ as mpi4py_version
-      # tested to work with mpi4py versions 2 and 3
-      self.has_mpi4py = mpi4py_version.split('.')[0] in ['2','3']
-    except:
-      pass
+    if self.has_mpi_support:
+      try:
+        from mpi4py import __version__ as mpi4py_version
+        # tested to work with mpi4py versions 2 and 3
+        self.has_mpi4py = mpi4py_version.split('.')[0] in ['2','3']
+      except:
+        pass
 
     # if no ptr provided, create an instance of LAMMPS
     #   don't know how to pass an MPI communicator from PyPar
@@ -307,23 +323,27 @@ class lammps(object):
 
     if not ptr:
 
-      # with mpi4py v2, can pass MPI communicator to LAMMPS
+      # with mpi4py v2+, we can pass MPI communicators to LAMMPS
       # need to adjust for type of MPI communicator object
       # allow for int (like MPICH) or void* (like OpenMPI)
-      if self.has_mpi4py and self.has_mpi_support:
+      if self.has_mpi_support and self.has_mpi4py:
         from mpi4py import MPI
         self.MPI = MPI
 
       if comm:
-        if not self.has_mpi4py:
-          raise Exception('Python mpi4py version is not 2 or 3')
         if not self.has_mpi_support:
           raise Exception('LAMMPS not compiled with real MPI library')
+        if not self.has_mpi4py:
+          raise Exception('Python mpi4py version is not 2 or 3')
         if self.MPI._sizeof(self.MPI.Comm) == sizeof(c_int):
           MPI_Comm = c_int
         else:
           MPI_Comm = c_void_p
 
+        # Detect whether LAMMPS and mpi4py definitely use different MPI libs
+        if sizeof(MPI_Comm) != self.lib.lammps_config_has_mpi_support():
+          raise Exception('Inconsistent MPI library in LAMMPS and mpi4py')
+
         narg = 0
         cargs = None
         if cmdargs:
@@ -516,10 +536,9 @@ class lammps(object):
     """
     if path: path = path.encode()
     else: return
-    self.lib.lammps_file(self.lmp, path)
 
-    if self.has_exceptions and self.lib.lammps_has_error(self.lmp):
-      raise self._lammps_exception
+    with ExceptionCheck(self):
+      self.lib.lammps_file(self.lmp, path)
 
   # -------------------------------------------------------------------------
 
@@ -534,10 +553,9 @@ class lammps(object):
     """
     if cmd: cmd = cmd.encode()
     else: return
-    self.lib.lammps_command(self.lmp,cmd)
 
-    if self.has_exceptions and self.lib.lammps_has_error(self.lmp):
-      raise self._lammps_exception
+    with ExceptionCheck(self):
+      self.lib.lammps_command(self.lmp,cmd)
 
   # -------------------------------------------------------------------------
 
@@ -555,10 +573,9 @@ class lammps(object):
     narg = len(cmdlist)
     args = (c_char_p * narg)(*cmds)
     self.lib.lammps_commands_list.argtypes = [c_void_p, c_int, c_char_p * narg]
-    self.lib.lammps_commands_list(self.lmp,narg,args)
 
-    if self.has_exceptions and self.lib.lammps_has_error(self.lmp):
-      raise self._lammps_exception
+    with ExceptionCheck(self):
+      self.lib.lammps_commands_list(self.lmp,narg,args)
 
   # -------------------------------------------------------------------------
 
@@ -573,10 +590,9 @@ class lammps(object):
     :type multicmd:  string
     """
     if type(multicmd) is str: multicmd = multicmd.encode()
-    self.lib.lammps_commands_string(self.lmp,c_char_p(multicmd))
 
-    if self.has_exceptions and self.lib.lammps_has_error(self.lmp):
-      raise self._lammps_exception
+    with ExceptionCheck(self):
+      self.lib.lammps_commands_string(self.lmp,c_char_p(multicmd))
 
   # -------------------------------------------------------------------------
 
@@ -611,9 +627,10 @@ class lammps(object):
     periodicity = (3*c_int)()
     box_change = c_int()
 
-    self.lib.lammps_extract_box(self.lmp,boxlo,boxhi,
-                                byref(xy),byref(yz),byref(xz),
-                                periodicity,byref(box_change))
+    with ExceptionCheck(self):
+      self.lib.lammps_extract_box(self.lmp,boxlo,boxhi,
+                                  byref(xy),byref(yz),byref(xz),
+                                  periodicity,byref(box_change))
 
     boxlo = boxlo[:3]
     boxhi = boxhi[:3]
@@ -646,7 +663,8 @@ class lammps(object):
     """
     cboxlo = (3*c_double)(*boxlo)
     cboxhi = (3*c_double)(*boxhi)
-    self.lib.lammps_reset_box(self.lmp,cboxlo,cboxhi,xy,yz,xz)
+    with ExceptionCheck(self):
+      self.lib.lammps_reset_box(self.lmp,cboxlo,cboxhi,xy,yz,xz)
 
   # -------------------------------------------------------------------------
 
@@ -663,7 +681,9 @@ class lammps(object):
     """
     if name: name = name.encode()
     else: return None
-    return self.lib.lammps_get_thermo(self.lmp,name)
+
+    with ExceptionCheck(self):
+      return self.lib.lammps_get_thermo(self.lmp,name)
 
   # -------------------------------------------------------------------------
 
@@ -712,12 +732,11 @@ class lammps(object):
   def extract_global(self, name, dtype=LAMMPS_AUTODETECT):
     """Query LAMMPS about global settings of different types.
 
-    This is a wrapper around the :cpp:func:`lammps_extract_global`
-    function of the C-library interface.  Unlike the C function
-    this method returns the value and not a pointer and thus can
-    only return the first value for keywords representing a list
-    of values.  The :cpp:func:`lammps_extract_global` documentation
-    includes a list of the supported keywords and their data types.
+    This is a wrapper around the :cpp:func:`lammps_extract_global` function
+    of the C-library interface.  Since there are no pointers in Python, this
+    method will - unlike the C function - return the value or a list of
+    values.  The :cpp:func:`lammps_extract_global` documentation includes a
+    list of the supported keywords and their data types.
     Since Python needs to know the data type to be able to interpret
     the result, by default, this function will try to auto-detect the data type
     by asking the library. You can also force a specific data type.  For that
@@ -729,12 +748,23 @@ class lammps(object):
     :type name:  string
     :param dtype: data type of the returned data (see :ref:`py_datatype_constants`)
     :type dtype:  int, optional
-    :return: value of the property or None
-    :rtype: int, float, or NoneType
+    :return: value of the property or list of values or None
+    :rtype: int, float, list, or NoneType
     """
+
     if dtype == LAMMPS_AUTODETECT:
       dtype = self.extract_global_datatype(name)
 
+    # set length of vector for items that are not a scalar
+    vec_dict = { 'boxlo':3, 'boxhi':3, 'sublo':3, 'subhi':3,
+                 'sublo_lambda':3, 'subhi_lambda':3, 'periodicity':3 }
+    if name in vec_dict:
+      veclen = vec_dict[name]
+    elif name == 'respa_dt':
+      veclen = self.extract_global('respa_levels',LAMMPS_INT)
+    else:
+      veclen = 1
+
     if name: name = name.encode()
     else: return None
 
@@ -749,14 +779,19 @@ class lammps(object):
       target_type = float
     elif dtype == LAMMPS_STRING:
       self.lib.lammps_extract_global.restype = c_char_p
-      target_type = lambda x: str(x, 'ascii')
 
     ptr = self.lib.lammps_extract_global(self.lmp, name)
     if ptr:
-      return target_type(ptr[0])
+      if dtype == LAMMPS_STRING:
+        return ptr.decode('utf-8')
+      if veclen > 1:
+        result = []
+        for i in range(0,veclen):
+          result.append(target_type(ptr[i]))
+        return result
+      else: return target_type(ptr[0])
     return None
 
-
   # -------------------------------------------------------------------------
   # extract per-atom info datatype
 
@@ -835,6 +870,7 @@ class lammps(object):
     elif dtype == LAMMPS_INT64_2D:
       self.lib.lammps_extract_atom.restype = POINTER(POINTER(c_int64))
     else: return None
+
     ptr = self.lib.lammps_extract_atom(self.lmp, name)
     if ptr: return ptr
     else:   return None
@@ -869,39 +905,44 @@ class lammps(object):
     if type == LMP_TYPE_SCALAR:
       if style == LMP_STYLE_GLOBAL:
         self.lib.lammps_extract_compute.restype = POINTER(c_double)
-        ptr = self.lib.lammps_extract_compute(self.lmp,id,style,type)
+        with ExceptionCheck(self):
+          ptr = self.lib.lammps_extract_compute(self.lmp,id,style,type)
         return ptr[0]
       elif style == LMP_STYLE_ATOM:
         return None
       elif style == LMP_STYLE_LOCAL:
         self.lib.lammps_extract_compute.restype = POINTER(c_int)
-        ptr = self.lib.lammps_extract_compute(self.lmp,id,style,type)
+        with ExceptionCheck(self):
+          ptr = self.lib.lammps_extract_compute(self.lmp,id,style,type)
         return ptr[0]
 
-    if type == LMP_TYPE_VECTOR:
+    elif type == LMP_TYPE_VECTOR:
       self.lib.lammps_extract_compute.restype = POINTER(c_double)
-      ptr = self.lib.lammps_extract_compute(self.lmp,id,style,type)
+      with ExceptionCheck(self):
+        ptr = self.lib.lammps_extract_compute(self.lmp,id,style,type)
       return ptr
 
-    if type == LMP_TYPE_ARRAY:
+    elif type == LMP_TYPE_ARRAY:
       self.lib.lammps_extract_compute.restype = POINTER(POINTER(c_double))
-      ptr = self.lib.lammps_extract_compute(self.lmp,id,style,type)
+      with ExceptionCheck(self):
+        ptr = self.lib.lammps_extract_compute(self.lmp,id,style,type)
       return ptr
 
-    if type == LMP_SIZE_COLS:
+    elif type == LMP_SIZE_COLS:
       if style == LMP_STYLE_GLOBAL  \
          or style == LMP_STYLE_ATOM \
          or style == LMP_STYLE_LOCAL:
         self.lib.lammps_extract_compute.restype = POINTER(c_int)
-        ptr = self.lib.lammps_extract_compute(self.lmp,id,style,type)
+        with ExceptionCheck(self):
+          ptr = self.lib.lammps_extract_compute(self.lmp,id,style,type)
         return ptr[0]
 
-    if type == LMP_SIZE_VECTOR  \
-       or type == LMP_SIZE_ROWS:
+    elif type == LMP_SIZE_VECTOR or type == LMP_SIZE_ROWS:
       if style == LMP_STYLE_GLOBAL  \
          or style == LMP_STYLE_LOCAL:
         self.lib.lammps_extract_compute.restype = POINTER(c_int)
-        ptr = self.lib.lammps_extract_compute(self.lmp,id,style,type)
+        with ExceptionCheck(self):
+          ptr = self.lib.lammps_extract_compute(self.lmp,id,style,type)
         return ptr[0]
 
     return None
@@ -944,13 +985,15 @@ class lammps(object):
     if style == LMP_STYLE_GLOBAL:
       if type in (LMP_TYPE_SCALAR, LMP_TYPE_VECTOR, LMP_TYPE_ARRAY):
         self.lib.lammps_extract_fix.restype = POINTER(c_double)
-        ptr = self.lib.lammps_extract_fix(self.lmp,id,style,type,nrow,ncol)
+        with ExceptionCheck(self):
+          ptr = self.lib.lammps_extract_fix(self.lmp,id,style,type,nrow,ncol)
         result = ptr[0]
         self.lib.lammps_free(ptr)
         return result
       elif type in (LMP_SIZE_VECTOR, LMP_SIZE_ROWS, LMP_SIZE_COLS):
         self.lib.lammps_extract_fix.restype = POINTER(c_int)
-        ptr = self.lib.lammps_extract_fix(self.lmp,id,style,type,nrow,ncol)
+        with ExceptionCheck(self):
+          ptr = self.lib.lammps_extract_fix(self.lmp,id,style,type,nrow,ncol)
         return ptr[0]
       else:
         return None
@@ -964,7 +1007,8 @@ class lammps(object):
         self.lib.lammps_extract_fix.restype = POINTER(c_int)
       else:
         return None
-      ptr = self.lib.lammps_extract_fix(self.lmp,id,style,type,nrow,ncol)
+      with ExceptionCheck(self):
+        ptr = self.lib.lammps_extract_fix(self.lmp,id,style,type,nrow,ncol)
       if type == LMP_SIZE_COLS:
         return ptr[0]
       else:
@@ -979,7 +1023,8 @@ class lammps(object):
         self.lib.lammps_extract_fix.restype = POINTER(c_int)
       else:
         return None
-      ptr = self.lib.lammps_extract_fix(self.lmp,id,style,type,nrow,ncol)
+      with ExceptionCheck(self):
+        ptr = self.lib.lammps_extract_fix(self.lmp,id,style,type,nrow,ncol)
       if type in (LMP_TYPE_VECTOR, LMP_TYPE_ARRAY):
         return ptr
       else:
@@ -1023,7 +1068,8 @@ class lammps(object):
     if group: group = group.encode()
     if vartype == LMP_VAR_EQUAL:
       self.lib.lammps_extract_variable.restype = POINTER(c_double)
-      ptr = self.lib.lammps_extract_variable(self.lmp,name,group)
+      with ExceptionCheck(self):
+        ptr = self.lib.lammps_extract_variable(self.lmp,name,group)
       if ptr: result = ptr[0]
       else: return None
       self.lib.lammps_free(ptr)
@@ -1032,7 +1078,8 @@ class lammps(object):
       nlocal = self.extract_global("nlocal")
       result = (c_double*nlocal)()
       self.lib.lammps_extract_variable.restype = POINTER(c_double)
-      ptr = self.lib.lammps_extract_variable(self.lmp,name,group)
+      with ExceptionCheck(self):
+        ptr = self.lib.lammps_extract_variable(self.lmp,name,group)
       if ptr:
         for i in range(nlocal): result[i] = ptr[i]
         self.lib.lammps_free(ptr)
@@ -1059,7 +1106,8 @@ class lammps(object):
     else: return -1
     if value: value = str(value).encode()
     else: return -1
-    return self.lib.lammps_set_variable(self.lmp,name,value)
+    with ExceptionCheck(self):
+      return self.lib.lammps_set_variable(self.lmp,name,value)
 
   # -------------------------------------------------------------------------
 
@@ -1075,13 +1123,15 @@ class lammps(object):
   def gather_atoms(self,name,type,count):
     if name: name = name.encode()
     natoms = self.get_natoms()
-    if type == 0:
-      data = ((count*natoms)*c_int)()
-      self.lib.lammps_gather_atoms(self.lmp,name,type,count,data)
-    elif type == 1:
-      data = ((count*natoms)*c_double)()
-      self.lib.lammps_gather_atoms(self.lmp,name,type,count,data)
-    else: return None
+    with ExceptionCheck(self):
+      if type == 0:
+        data = ((count*natoms)*c_int)()
+        self.lib.lammps_gather_atoms(self.lmp,name,type,count,data)
+      elif type == 1:
+        data = ((count*natoms)*c_double)()
+        self.lib.lammps_gather_atoms(self.lmp,name,type,count,data)
+      else:
+        return None
     return data
 
   # -------------------------------------------------------------------------
@@ -1089,24 +1139,28 @@ class lammps(object):
   def gather_atoms_concat(self,name,type,count):
     if name: name = name.encode()
     natoms = self.get_natoms()
-    if type == 0:
-      data = ((count*natoms)*c_int)()
-      self.lib.lammps_gather_atoms_concat(self.lmp,name,type,count,data)
-    elif type == 1:
-      data = ((count*natoms)*c_double)()
-      self.lib.lammps_gather_atoms_concat(self.lmp,name,type,count,data)
-    else: return None
+    with ExceptionCheck(self):
+      if type == 0:
+        data = ((count*natoms)*c_int)()
+        self.lib.lammps_gather_atoms_concat(self.lmp,name,type,count,data)
+      elif type == 1:
+        data = ((count*natoms)*c_double)()
+        self.lib.lammps_gather_atoms_concat(self.lmp,name,type,count,data)
+      else:
+          return None
     return data
 
   def gather_atoms_subset(self,name,type,count,ndata,ids):
     if name: name = name.encode()
-    if type == 0:
-      data = ((count*ndata)*c_int)()
-      self.lib.lammps_gather_atoms_subset(self.lmp,name,type,count,ndata,ids,data)
-    elif type == 1:
-      data = ((count*ndata)*c_double)()
-      self.lib.lammps_gather_atoms_subset(self.lmp,name,type,count,ndata,ids,data)
-    else: return None
+    with ExceptionCheck(self):
+      if type == 0:
+        data = ((count*ndata)*c_int)()
+        self.lib.lammps_gather_atoms_subset(self.lmp,name,type,count,ndata,ids,data)
+      elif type == 1:
+        data = ((count*ndata)*c_double)()
+        self.lib.lammps_gather_atoms_subset(self.lmp,name,type,count,ndata,ids,data)
+      else:
+        return None
     return data
 
   # -------------------------------------------------------------------------
@@ -1122,13 +1176,15 @@ class lammps(object):
 
   def scatter_atoms(self,name,type,count,data):
     if name: name = name.encode()
-    self.lib.lammps_scatter_atoms(self.lmp,name,type,count,data)
+    with ExceptionCheck(self):
+      self.lib.lammps_scatter_atoms(self.lmp,name,type,count,data)
 
   # -------------------------------------------------------------------------
 
   def scatter_atoms_subset(self,name,type,count,ndata,ids,data):
     if name: name = name.encode()
-    self.lib.lammps_scatter_atoms_subset(self.lmp,name,type,count,ndata,ids,data)
+    with ExceptionCheck(self):
+      self.lib.lammps_scatter_atoms_subset(self.lmp,name,type,count,ndata,ids,data)
 
   # return vector of atom/compute/fix properties gathered across procs
   # 3 variants to match src/library.cpp
@@ -1141,36 +1197,42 @@ class lammps(object):
   def gather(self,name,type,count):
     if name: name = name.encode()
     natoms = self.get_natoms()
-    if type == 0:
-      data = ((count*natoms)*c_int)()
-      self.lib.lammps_gather(self.lmp,name,type,count,data)
-    elif type == 1:
-      data = ((count*natoms)*c_double)()
-      self.lib.lammps_gather(self.lmp,name,type,count,data)
-    else: return None
+    with ExceptionCheck(self):
+      if type == 0:
+        data = ((count*natoms)*c_int)()
+        self.lib.lammps_gather(self.lmp,name,type,count,data)
+      elif type == 1:
+        data = ((count*natoms)*c_double)()
+        self.lib.lammps_gather(self.lmp,name,type,count,data)
+      else:
+        return None
     return data
 
   def gather_concat(self,name,type,count):
     if name: name = name.encode()
     natoms = self.get_natoms()
-    if type == 0:
-      data = ((count*natoms)*c_int)()
-      self.lib.lammps_gather_concat(self.lmp,name,type,count,data)
-    elif type == 1:
-      data = ((count*natoms)*c_double)()
-      self.lib.lammps_gather_concat(self.lmp,name,type,count,data)
-    else: return None
+    with ExceptionCheck(self):
+      if type == 0:
+        data = ((count*natoms)*c_int)()
+        self.lib.lammps_gather_concat(self.lmp,name,type,count,data)
+      elif type == 1:
+        data = ((count*natoms)*c_double)()
+        self.lib.lammps_gather_concat(self.lmp,name,type,count,data)
+      else:
+        return None
     return data
 
   def gather_subset(self,name,type,count,ndata,ids):
     if name: name = name.encode()
-    if type == 0:
-      data = ((count*ndata)*c_int)()
-      self.lib.lammps_gather_subset(self.lmp,name,type,count,ndata,ids,data)
-    elif type == 1:
-      data = ((count*ndata)*c_double)()
-      self.lib.lammps_gather_subset(self.lmp,name,type,count,ndata,ids,data)
-    else: return None
+    with ExceptionCheck(self):
+      if type == 0:
+        data = ((count*ndata)*c_int)()
+        self.lib.lammps_gather_subset(self.lmp,name,type,count,ndata,ids,data)
+      elif type == 1:
+        data = ((count*ndata)*c_double)()
+        self.lib.lammps_gather_subset(self.lmp,name,type,count,ndata,ids,data)
+      else:
+        return None
     return data
 
   # scatter vector of atom/compute/fix properties across procs
@@ -1184,11 +1246,13 @@ class lammps(object):
 
   def scatter(self,name,type,count,data):
     if name: name = name.encode()
-    self.lib.lammps_scatter(self.lmp,name,type,count,data)
+    with ExceptionCheck(self):
+      self.lib.lammps_scatter(self.lmp,name,type,count,data)
 
   def scatter_subset(self,name,type,count,ndata,ids,data):
     if name: name = name.encode()
-    self.lib.lammps_scatter_subset(self.lmp,name,type,count,ndata,ids,data)
+    with ExceptionCheck(self):
+      self.lib.lammps_scatter_subset(self.lmp,name,type,count,ndata,ids,data)
 
    # -------------------------------------------------------------------------
 
@@ -1325,7 +1389,8 @@ class lammps(object):
                                      POINTER(c_int*n), POINTER(c_double*three_n),
                                      POINTER(c_double*three_n),
                                      POINTER(self.c_imageint*n), c_int]
-    return self.lib.lammps_create_atoms(self.lmp, n, id_lmp, type_lmp, x_lmp, v_lmp, img_lmp, se_lmp)
+    with ExceptionCheck(self):
+      return self.lib.lammps_create_atoms(self.lmp, n, id_lmp, type_lmp, x_lmp, v_lmp, img_lmp, se_lmp)
 
   # -------------------------------------------------------------------------
 
@@ -1535,10 +1600,12 @@ class lammps(object):
 
     if category not in self._available_styles:
       self._available_styles[category] = []
-      nstyles = self.lib.lammps_style_count(self.lmp, category.encode())
+      with ExceptionCheck(self):
+        nstyles = self.lib.lammps_style_count(self.lmp, category.encode())
       sb = create_string_buffer(100)
       for idx in range(nstyles):
-        self.lib.lammps_style_name(self.lmp, category.encode(), idx, sb, 100)
+        with ExceptionCheck(self):
+          self.lib.lammps_style_name(self.lmp, category.encode(), idx, sb, 100)
         self._available_styles[category].append(sb.value.decode())
     return self._available_styles[category]
 
@@ -1591,6 +1658,29 @@ class lammps(object):
 
   # -------------------------------------------------------------------------
 
+  def available_plugins(self, category):
+    """Returns a list of plugins available for a given category
+
+    This is a wrapper around the functions :cpp:func:`lammps_plugin_count()`
+    and :cpp:func:`lammps_plugin_name()` of the library interface.
+
+    .. versionadded:: 10Mar2021
+
+    :return: list of style/name pairs of loaded plugins
+    :rtype:  list
+    """
+
+    available_plugins = []
+    num = self.lib.lammps_plugin_count(self.lmp)
+    sty = create_string_buffer(100)
+    nam = create_string_buffer(100)
+    for idx in range(num):
+      self.lib.lammps_plugin_name(idx, sty, nam, 100)
+      available_plugins.append([sty.value.decode(), nam.value.decode()])
+    return available_plugins
+
+  # -------------------------------------------------------------------------
+
   def set_fix_external_callback(self, fix_name, callback, caller=None):
     import numpy as np
 
@@ -1604,7 +1694,8 @@ class lammps(object):
     cCaller = caller
 
     self.callback[fix_name] = { 'function': cFunc, 'caller': caller }
-    self.lib.lammps_set_fix_external_callback(self.lmp, fix_name.encode(), cFunc, cCaller)
+    with ExceptionCheck(self):
+      self.lib.lammps_set_fix_external_callback(self.lmp, fix_name.encode(), cFunc, cCaller)
 
 
   # -------------------------------------------------------------------------
@@ -1612,7 +1703,7 @@ class lammps(object):
   def get_neighlist(self, idx):
     """Returns an instance of :class:`NeighList` which wraps access to the neighbor list with the given index
 
-    See :py:meth:`lammps.numpy.get_neighlist() <lammps.numpy_wrapper.get_neighlist()>` if you want to use
+    See :py:meth:`lammps.numpy.get_neighlist() <lammps.numpy_wrapper.numpy_wrapper.get_neighlist()>` if you want to use
     NumPy arrays instead of ``c_int`` pointers.
 
     :param idx: index of neighbor list
@@ -1656,17 +1747,23 @@ class lammps(object):
 
   # -------------------------------------------------------------------------
 
-  def find_pair_neighlist(self, style, exact=True, nsub=0, request=0):
+  def find_pair_neighlist(self, style, exact=True, nsub=0, reqid=0):
     """Find neighbor list index of pair style neighbor list
 
-    Try finding pair instance that matches style. If exact is set, the pair must
-    match style exactly. If exact is 0, style must only be contained. If pair is
-    of style pair/hybrid, style is instead matched the nsub-th hybrid sub-style.
+    Search for a neighbor list requested by a pair style instance that
+    matches "style".  If exact is True, the pair style name must match
+    exactly. If exact is False, the pair style name is matched against
+    "style" as regular expression or sub-string. If the pair style is a
+    hybrid pair style, the style is instead matched against the hybrid
+    sub-styles. If the same pair style is used as sub-style multiple
+    types, you must set nsub to a value n > 0 which indicates the nth
+    instance of that sub-style to be used (same as for the pair_coeff
+    command). The default value of 0 will fail to match in that case.
 
-    Once the pair instance has been identified, multiple neighbor list requests
-    may be found. Every neighbor list is uniquely identified by its request
-    index. Thus, providing this request index ensures that the correct neighbor
-    list index is returned.
+    Once the pair style instance has been identified, it may have
+    requested multiple neighbor lists. Those are uniquely identified by
+    a request ID > 0 as set by the pair style. Otherwise the request
+    ID is 0.
 
     :param style: name of pair style that should be searched for
     :type  style: string
@@ -1674,44 +1771,58 @@ class lammps(object):
     :type  exact: bool, optional
     :param nsub:  match nsub-th hybrid sub-style, defaults to 0
     :type  nsub:  int, optional
-    :param request:   index of neighbor list request, in case there are more than one, defaults to 0
-    :type  request:   int, optional
+    :param reqid: list request id, > 0 in case there are more than one, defaults to 0
+    :type  reqid:   int, optional
     :return: neighbor list index if found, otherwise -1
     :rtype:  int
-     """
+
+    """
     style = style.encode()
     exact = int(exact)
-    idx = self.lib.lammps_find_pair_neighlist(self.lmp, style, exact, nsub, request)
+    idx = self.lib.lammps_find_pair_neighlist(self.lmp, style, exact, nsub, reqid)
     return idx
 
   # -------------------------------------------------------------------------
 
-  def find_fix_neighlist(self, fixid, request=0):
+  def find_fix_neighlist(self, fixid, reqid=0):
     """Find neighbor list index of fix neighbor list
 
+    The fix instance requesting the neighbor list is uniquely identified
+    by the fix ID.  In case the fix has requested multiple neighbor
+    lists, those are uniquely identified by a request ID > 0 as set by
+    the fix.  Otherwise the request ID is 0 (the default).
+
     :param fixid: name of fix
     :type  fixid: string
-    :param request:   index of neighbor list request, in case there are more than one, defaults to 0
-    :type  request:   int, optional
+    :param reqid:   id of neighbor list request, in case there are more than one request, defaults to 0
+    :type  reqid:   int, optional
     :return: neighbor list index if found, otherwise -1
     :rtype:  int
-     """
+
+    """
     fixid = fixid.encode()
-    idx = self.lib.lammps_find_fix_neighlist(self.lmp, fixid, request)
+    idx = self.lib.lammps_find_fix_neighlist(self.lmp, fixid, reqid)
     return idx
 
   # -------------------------------------------------------------------------
 
-  def find_compute_neighlist(self, computeid, request=0):
+  def find_compute_neighlist(self, computeid, reqid=0):
     """Find neighbor list index of compute neighbor list
 
+    The compute instance requesting the neighbor list is uniquely
+    identified by the compute ID.  In case the compute has requested
+    multiple neighbor lists, those are uniquely identified by a request
+    ID > 0 as set by the compute.  Otherwise the request ID is 0 (the
+    default).
+
     :param computeid: name of compute
     :type  computeid: string
-    :param request:   index of neighbor list request, in case there are more than one, defaults to 0
-    :type  request:   int, optional
+    :param reqid:   index of neighbor list request, in case there are more than one request, defaults to 0
+    :type  reqid:   int, optional
     :return: neighbor list index if found, otherwise -1
     :rtype:  int
-     """
+
+    """
     computeid = computeid.encode()
-    idx = self.lib.lammps_find_compute_neighlist(self.lmp, computeid, request)
+    idx = self.lib.lammps_find_compute_neighlist(self.lmp, computeid, reqid)
     return idx
diff --git a/python/lammps/data.py b/python/lammps/data.py
index 2cf100ed82..892d628356 100644
--- a/python/lammps/data.py
+++ b/python/lammps/data.py
@@ -52,7 +52,9 @@ class NeighList:
 
     def get(self, element):
         """
-        :return: tuple with atom local index, numpy array of neighbor local atom indices
+        Access a specific neighbor list entry. "element" must be a number from 0 to the size-1 of the list
+
+        :return: tuple with atom local index, number of neighbors and ctypes pointer to neighbor's local atom indices
         :rtype:  (int, int, ctypes.POINTER(c_int))
         """
         iatom, numneigh, neighbors = self.lmp.get_neighlist_element_neighbors(self.idx, element)
@@ -71,3 +73,20 @@ class NeighList:
 
         for ii in range(inum):
             yield self.get(ii)
+
+    def find(self, iatom):
+        """
+        Find the neighbor list for a specific (local) atom iatom.
+        If there is no list for iatom, (-1, None) is returned.
+
+        :return: tuple with number of neighbors and ctypes pointer to neighbor's local atom indices
+        :rtype:  (int, ctypes.POINTER(c_int))
+        """
+
+        inum = self.size
+        for ii in range(inum):
+            idx, numneigh, neighbors = self.get(ii)
+            if idx == iatom:
+                return numneigh, neighbors
+
+        return -1, None
diff --git a/python/lammps/formats.py b/python/lammps/formats.py
new file mode 100644
index 0000000000..3ebc2e1bac
--- /dev/null
+++ b/python/lammps/formats.py
@@ -0,0 +1,190 @@
+# ----------------------------------------------------------------------
+#   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+#   http://lammps.sandia.gov, Sandia National Laboratories
+#   Steve Plimpton, sjplimp@sandia.gov
+#
+#   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+#   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+#   certain rights in this software.  This software is distributed under
+#   the GNU General Public License.
+#
+#   See the README file in the top-level LAMMPS directory.
+# -------------------------------------------------------------------------
+
+################################################################################
+# LAMMPS output formats
+# Written by Richard Berger <richard.berger@temple.edu>
+################################################################################
+
+import re
+
+class LogFile:
+  """Reads LAMMPS log files and extracts the thermo information
+
+  It supports both the default thermo output style (including custom) and multi.
+
+  :param filename: path to log file
+  :type  filename: str
+
+  :ivar runs: List of LAMMPS runs in log file. Each run is a dictionary with
+              thermo fields as keys, storing the values over time
+  :ivar errors: List of error lines in log file
+  """
+
+  STYLE_DEFAULT = 0
+  STYLE_MULTI   = 1
+
+  def __init__(self, filename):
+    alpha = re.compile(r'[a-df-zA-DF-Z]') # except e or E for floating-point numbers
+    kvpairs = re.compile(r'([a-zA-Z_0-9]+)\s+=\s*([0-9\.eE\-]+)')
+    style = LogFile.STYLE_DEFAULT
+    self.runs = []
+    self.errors = []
+    with open(filename, 'rt') as f:
+        in_thermo = False
+        in_data_section = False
+        for line in f:
+            if "ERROR" in line or "exited on signal" in line:
+                self.errors.append(line)
+            elif line.startswith('Step '):
+                in_thermo = True
+                in_data_section = True
+                keys = line.split()
+                current_run = {}
+                for k in keys:
+                    current_run[k] = []
+            elif line.startswith('---------------- Step'):
+                if not in_thermo:
+                   current_run = {'Step': [], 'CPU': []}
+                in_thermo = True
+                in_data_section = True
+                style = LogFile.STYLE_MULTI
+                str_step, str_cpu = line.strip('-\n').split('-----')
+                step = float(str_step.split()[1])
+                cpu  = float(str_cpu.split('=')[1].split()[0])
+                current_run["Step"].append(step)
+                current_run["CPU"].append(cpu)
+            elif line.startswith('Loop time of'):
+                in_thermo = False
+                self.runs.append(current_run)
+            elif in_thermo and in_data_section:
+                if style == LogFile.STYLE_DEFAULT:
+                    if alpha.search(line):
+                        continue
+
+                    for k, v in zip(keys, map(float, line.split())):
+                        current_run[k].append(v)
+                elif style == LogFile.STYLE_MULTI:
+                    if '=' not in line:
+                        in_data_section = False
+                        continue
+
+                    for k,v in kvpairs.findall(line):
+                        if k not in current_run:
+                            current_run[k] = [float(v)]
+                        else:
+                            current_run[k].append(float(v))
+
+
+class AvgChunkFile:
+  """Reads files generated by fix ave/chunk
+
+  :param filename: path to ave/chunk file
+  :type  filename: str
+
+  :ivar timesteps: List of timesteps stored in file
+  :ivar total_count: total count over time
+  :ivar chunks: List of chunks. Each chunk is a dictionary containing its ID, the coordinates, and the averaged quantities
+  """
+  def __init__(self, filename):
+    with open(filename, 'rt') as f:
+      timestep = None
+      chunks_read = 0
+
+      self.timesteps = []
+      self.total_count = []
+      self.chunks = []
+
+      for lineno, line in enumerate(f):
+        if lineno == 0:
+          if not line.startswith("# Chunk-averaged data for fix"):
+            raise Exception("Chunk data reader only supports default avg/chunk headers!")
+          parts = line.split()
+          self.fix_name = parts[5]
+          self.group_name = parts[8]
+          continue
+        elif lineno == 1:
+          if not line.startswith("# Timestep Number-of-chunks Total-count"):
+            raise Exception("Chunk data reader only supports default avg/chunk headers!")
+          continue
+        elif lineno == 2:
+          if not line.startswith("#"):
+            raise Exception("Chunk data reader only supports default avg/chunk headers!")
+          columns = line.split()[1:]
+          ndim = line.count("Coord")
+          compress = 'OrigID' in line
+          if ndim > 0:
+            coord_start = columns.index("Coord1")
+            coord_end   = columns.index("Coord%d" % ndim)
+            ncount_start = coord_end + 1
+            data_start = ncount_start + 1
+          else:
+            coord_start = None
+            coord_end = None
+            ncount_start = 2
+            data_start = 3
+          continue
+
+        parts = line.split()
+
+        if timestep is None:
+          timestep = int(parts[0])
+          num_chunks = int(parts[1])
+          total_count = float(parts[2])
+
+          self.timesteps.append(timestep)
+          self.total_count.append(total_count)
+
+          for i in range(num_chunks):
+            self.chunks.append({
+              'coord' : [],
+              'ncount' : []
+            })
+        elif chunks_read < num_chunks:
+          chunk = int(parts[0])
+          ncount = float(parts[ncount_start])
+
+          if compress:
+            chunk_id = int(parts[1])
+          else:
+            chunk_id = chunk
+
+          current = self.chunks[chunk_id - 1]
+          current['id'] = chunk_id
+          current['ncount'].append(ncount)
+
+          if ndim > 0:
+            coord = tuple(map(float, parts[coord_start:coord_end+1]))
+            current['coord'].append(coord)
+
+          for i, data_column in list(enumerate(columns))[data_start:]:
+            value = float(parts[i])
+
+            if data_column in current:
+              current[data_column].append(value)
+            else:
+              current[data_column] = [value]
+
+          chunks_read += 1
+          assert (chunk == chunks_read)
+        else:
+          # do not support changing number of chunks
+          if not (num_chunks == int(parts[1])):
+            raise Exception("Currently, changing numbers of chunks are not supported.")
+
+          timestep = int(parts[0])
+          total_count = float(parts[2])
+          chunks_read = 0
+
+          self.timesteps.append(timestep)
+          self.total_count.append(total_count)
diff --git a/python/lammps/numpy_wrapper.py b/python/lammps/numpy_wrapper.py
index ce64d68c90..1ecaf3163b 100644
--- a/python/lammps/numpy_wrapper.py
+++ b/python/lammps/numpy_wrapper.py
@@ -331,8 +331,25 @@ class NumPyNeighList(NeighList):
 
     def get(self, element):
         """
+        Access a specific neighbor list entry. "element" must be a number from 0 to the size-1 of the list
+
         :return: tuple with atom local index, numpy array of neighbor local atom indices
         :rtype:  (int, numpy.array)
         """
         iatom, neighbors = self.lmp.numpy.get_neighlist_element_neighbors(self.idx, element)
         return iatom, neighbors
+
+    def find(self, iatom):
+        """
+        Find the neighbor list for a specific (local) atom iatom.
+        If there is no list for iatom, None is returned.
+
+        :return: numpy array of neighbor local atom indices
+        :rtype:  numpy.array or None
+        """
+        inum = self.size
+        for ii in range(inum):
+          idx, neighbors = self.get(ii)
+          if idx == iatom:
+            return neighbors
+        return None
diff --git a/python/lammps/pylammps.py b/python/lammps/pylammps.py
index 47a2a5a6ab..d3af62a588 100644
--- a/python/lammps/pylammps.py
+++ b/python/lammps/pylammps.py
@@ -132,6 +132,9 @@ class Atom(object):
     self._pylmp = pylammps_instance
     self.index = index
 
+  def __dir__(self):
+    return [k for k in super().__dir__() if not k.startswith('_')]
+
   @property
   def id(self):
     """
@@ -298,6 +301,9 @@ class variable_set:
     def __str__(self):
         return "{}({})".format(self._name, ','.join(["{}={}".format(k, self.__dict__[k]) for k in self.__dict__.keys() if not k.startswith('_')]))
 
+    def __dir__(self):
+        return [k for k in self.__dict__.keys() if not k.startswith('_')]
+
     def __repr__(self):
         return self.__str__()
 
@@ -400,6 +406,7 @@ class PyLammps(object):
       self.lmp = lammps(name=name,cmdargs=cmdargs,ptr=None,comm=comm)
     print("LAMMPS output is captured by PyLammps wrapper")
     self._cmd_history = []
+    self._enable_cmd_history = False
     self.runs = []
 
   def __del__(self):
@@ -434,6 +441,24 @@ class PyLammps(object):
     """
     self.lmp.file(file)
 
+  @property
+  def enable_cmd_history(self):
+    """
+    :getter: Return whether command history is saved
+    :setter: Set if command history should be saved
+    :type: bool
+    """
+    return self._enable_cmd_history
+
+  @enable_cmd_history.setter
+  def enable_cmd_history(self, value):
+    """
+    :getter: Return whether command history is saved
+    :setter: Set if command history should be saved
+    :type: bool
+    """
+    self._enable_cmd_history = (value == True)
+
   def write_script(self, filepath):
     """
     Write LAMMPS script file containing all commands executed up until now
@@ -445,18 +470,28 @@ class PyLammps(object):
       for cmd in self._cmd_history:
         print(cmd, file=f)
 
+  def clear_cmd_history(self):
+    """
+    Clear LAMMPS command history up to this point
+    """
+    self._cmd_history = []
+
   def command(self, cmd):
     """
     Execute LAMMPS command
 
-    All commands executed will be stored in a command history which can be
-    written to a file using :py:meth:`PyLammps.write_script()`
+    If :py:attr:`PyLammps.enable_cmd_history` is set to ``True``, commands executed
+    will be recorded. The entire command history can be written to a file using
+    :py:meth:`PyLammps.write_script()`. To clear the command history, use
+    :py:meth:`PyLammps.clear_cmd_history()`.
 
     :param cmd: command string that should be executed
     :type: cmd: string
     """
     self.lmp.command(cmd)
-    self._cmd_history.append(cmd)
+
+    if self.enable_cmd_history:
+      self._cmd_history.append(cmd)
 
   def run(self, *args, **kwargs):
     """
diff --git a/src/.gitignore b/src/.gitignore
index 45ec71e485..6fa3aef513 100644
--- a/src/.gitignore
+++ b/src/.gitignore
@@ -172,6 +172,10 @@
 /pair_lj_charmmfsw_coul_long.cpp
 /pair_lj_charmmfsw_coul_long.h
 
+/plugin.cpp
+/plugin.h
+/lammpsplugin.h
+
 /atom_vec_spin.cpp
 /atom_vec_spin.h
 /compute_spin.cpp
diff --git a/src/ASPHERE/compute_temp_asphere.cpp b/src/ASPHERE/compute_temp_asphere.cpp
index 2fe2e9699c..9afae4d2d9 100644
--- a/src/ASPHERE/compute_temp_asphere.cpp
+++ b/src/ASPHERE/compute_temp_asphere.cpp
@@ -58,9 +58,7 @@ ComputeTempAsphere::ComputeTempAsphere(LAMMPS *lmp, int narg, char **arg) :
       if (iarg+2 > narg)
         error->all(FLERR,"Illegal compute temp/asphere command");
       tempbias = 1;
-      int n = strlen(arg[iarg+1]) + 1;
-      id_bias = new char[n];
-      strcpy(id_bias,arg[iarg+1]);
+      id_bias = utils::strdup(arg[iarg+1]);
       iarg += 2;
     } else if (strcmp(arg[iarg],"dof") == 0) {
       if (iarg+2 > narg)
diff --git a/src/ASPHERE/fix_nph_asphere.cpp b/src/ASPHERE/fix_nph_asphere.cpp
index 5231434a45..538e467133 100644
--- a/src/ASPHERE/fix_nph_asphere.cpp
+++ b/src/ASPHERE/fix_nph_asphere.cpp
@@ -12,10 +12,9 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_nph_asphere.h"
-#include <cstring>
 
-#include "modify.h"
 #include "error.h"
+#include "modify.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -36,21 +35,15 @@ FixNPHAsphere::FixNPHAsphere(LAMMPS *lmp, int narg, char **arg) :
   // compute group = all since pressure is always global (group all)
   // and thus its KE/temperature contribution should use group all
 
-  std::string tcmd = id + std::string("_temp");
-  id_temp = new char[tcmd.size()+1];
-  strcpy(id_temp,tcmd.c_str());
-
-  modify->add_compute(tcmd + " all temp/asphere");
+  id_temp = utils::strdup(std::string(id) + "_temp");
+  modify->add_compute(fmt::format("{} all temp/asphere",id_temp));
   tcomputeflag = 1;
 
   // create a new compute pressure style
   // id = fix-ID + press, compute group = all
   // pass id_temp as 4th arg to pressure constructor
 
-  std::string pcmd = id + std::string("_press");
-  id_press = new char[pcmd.size()+1];
-  strcpy(id_press,pcmd.c_str());
-
-  modify->add_compute(pcmd + " all pressure " + std::string(id_temp));
+  id_press = utils::strdup(std::string(id) + "_press");
+  modify->add_compute(fmt::format("{} all pressure {}",id_press, id_temp));
   pcomputeflag = 1;
 }
diff --git a/src/ASPHERE/fix_npt_asphere.cpp b/src/ASPHERE/fix_npt_asphere.cpp
index 6492dfcde4..99909e5a2a 100644
--- a/src/ASPHERE/fix_npt_asphere.cpp
+++ b/src/ASPHERE/fix_npt_asphere.cpp
@@ -12,10 +12,9 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_npt_asphere.h"
-#include <cstring>
 
-#include "modify.h"
 #include "error.h"
+#include "modify.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -35,21 +34,15 @@ FixNPTAsphere::FixNPTAsphere(LAMMPS *lmp, int narg, char **arg) :
   // compute group = all since pressure is always global (group all)
   // and thus its KE/temperature contribution should use group all
 
-  std::string tcmd = id + std::string("_temp");
-  id_temp = new char[tcmd.size()+1];
-  strcpy(id_temp,tcmd.c_str());
-
-  modify->add_compute(tcmd + " all temp/asphere");
+  id_temp = utils::strdup(std::string(id) + "_temp");
+  modify->add_compute(fmt::format("{} all temp/asphere",id_temp));
   tcomputeflag = 1;
 
   // create a new compute pressure style
   // id = fix-ID + press, compute group = all
   // pass id_temp as 4th arg to pressure constructor
 
-  std::string pcmd = id + std::string("_press");
-  id_press = new char[pcmd.size()+1];
-  strcpy(id_press,pcmd.c_str());
-
-  modify->add_compute(pcmd + " all pressure " + std::string(id_temp));
+  id_press = utils::strdup(std::string(id) + "_press");
+  modify->add_compute(fmt::format("{} all pressure {}",id_press, id_temp));
   pcomputeflag = 1;
 }
diff --git a/src/ASPHERE/fix_nve_asphere.cpp b/src/ASPHERE/fix_nve_asphere.cpp
index 95fb89d5c9..62bb1db172 100644
--- a/src/ASPHERE/fix_nve_asphere.cpp
+++ b/src/ASPHERE/fix_nve_asphere.cpp
@@ -16,10 +16,11 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_nve_asphere.h"
-#include "math_extra.h"
+
 #include "atom.h"
 #include "atom_vec_ellipsoid.h"
 #include "error.h"
+#include "math_extra.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
diff --git a/src/ASPHERE/fix_nvt_asphere.cpp b/src/ASPHERE/fix_nvt_asphere.cpp
index 903d88f97a..ef6d97ec99 100644
--- a/src/ASPHERE/fix_nvt_asphere.cpp
+++ b/src/ASPHERE/fix_nvt_asphere.cpp
@@ -12,12 +12,10 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_nvt_asphere.h"
-#include <cstring>
 
+#include "error.h"
 #include "group.h"
 #include "modify.h"
-#include "error.h"
-
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -35,11 +33,8 @@ FixNVTAsphere::FixNVTAsphere(LAMMPS *lmp, int narg, char **arg) :
   // create a new compute temp style
   // id = fix-ID + temp
 
-  std::string cmd = id + std::string("_temp");
-  id_temp = new char[cmd.size()+1];
-  strcpy(id_temp,cmd.c_str());
-
-  cmd += fmt::format(" {} temp/asphere",group->names[igroup]);
-  modify->add_compute(cmd);
+  id_temp = utils::strdup(std::string(id) + "_temp");
+  modify->add_compute(fmt::format("{} {} temp/asphere",
+                                  id_temp,group->names[igroup]));
   tcomputeflag = 1;
 }
diff --git a/src/BODY/compute_temp_body.cpp b/src/BODY/compute_temp_body.cpp
index 730a857aec..fb16723b23 100644
--- a/src/BODY/compute_temp_body.cpp
+++ b/src/BODY/compute_temp_body.cpp
@@ -56,9 +56,7 @@ ComputeTempBody::ComputeTempBody(LAMMPS *lmp, int narg, char **arg) :
       if (iarg+2 > narg)
         error->all(FLERR,"Illegal compute temp/body command");
       tempbias = 1;
-      int n = strlen(arg[iarg+1]) + 1;
-      id_bias = new char[n];
-      strcpy(id_bias,arg[iarg+1]);
+      id_bias = utils::strdup(arg[iarg+1]);
       iarg += 2;
     } else if (strcmp(arg[iarg],"dof") == 0) {
       if (iarg+2 > narg)
diff --git a/src/BODY/fix_nph_body.cpp b/src/BODY/fix_nph_body.cpp
index 1ebde47de6..a876ac9dc7 100644
--- a/src/BODY/fix_nph_body.cpp
+++ b/src/BODY/fix_nph_body.cpp
@@ -16,12 +16,12 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_nph_body.h"
-#include <cstring>
 
+#include "error.h"
 #include "group.h"
 #include "modify.h"
-#include "error.h"
 
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -41,22 +41,15 @@ FixNPHBody::FixNPHBody(LAMMPS *lmp, int narg, char **arg) :
   // compute group = all since pressure is always global (group all)
   // and thus its KE/temperature contribution should use group all
 
-  std::string tcmd = id + std::string("_temp");
-  id_temp = new char[tcmd.size()+1];
-  strcpy(id_temp,tcmd.c_str());
-
-  tcmd += fmt::format(" {} temp/body",group->names[igroup]);
-  modify->add_compute(tcmd);
+  id_temp = utils::strdup(std::string(id) + "_temp");
+  modify->add_compute(fmt::format("{} all temp/body",id_temp));
   tcomputeflag = 1;
 
   // create a new compute pressure style
   // id = fix-ID + press, compute group = all
   // pass id_temp as 4th arg to pressure constructor
 
-  std::string pcmd = id + std::string("_press");
-  id_press = new char[pcmd.size()+1];
-  strcpy(id_press,pcmd.c_str());
-
-  modify->add_compute(pcmd + " all pressure " + std::string(id_temp));
+  id_press = utils::strdup(std::string(id) + "_press");
+  modify->add_compute(fmt::format("{} all pressure {}",id_press, id_temp));
   pcomputeflag = 1;
 }
diff --git a/src/BODY/fix_npt_body.cpp b/src/BODY/fix_npt_body.cpp
index adc5cd4587..bc669fc971 100644
--- a/src/BODY/fix_npt_body.cpp
+++ b/src/BODY/fix_npt_body.cpp
@@ -16,12 +16,12 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_npt_body.h"
-#include <cstring>
 
+#include "error.h"
 #include "group.h"
 #include "modify.h"
-#include "error.h"
 
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -41,22 +41,15 @@ FixNPTBody::FixNPTBody(LAMMPS *lmp, int narg, char **arg) :
   // compute group = all since pressure is always global (group all)
   // and thus its KE/temperature contribution should use group all
 
-  std::string tcmd = id + std::string("_temp");
-  id_temp = new char[tcmd.size()+1];
-  strcpy(id_temp,tcmd.c_str());
-
-  tcmd += fmt::format(" {} temp/body",group->names[igroup]);
-  modify->add_compute(tcmd);
+  id_temp = utils::strdup(std::string(id) + "_temp");
+  modify->add_compute(fmt::format("{} all temp/body",id_temp));
   tcomputeflag = 1;
 
   // create a new compute pressure style
   // id = fix-ID + press, compute group = all
   // pass id_temp as 4th arg to pressure constructor
 
-  std::string pcmd = id + std::string("_press");
-  id_press = new char[pcmd.size()+1];
-  strcpy(id_press,pcmd.c_str());
-
-  modify->add_compute(pcmd + " all pressure " + std::string(id_temp));
+  id_press = utils::strdup(std::string(id) + "_press");
+  modify->add_compute(fmt::format("{} all pressure {}",id_press, id_temp));
   pcomputeflag = 1;
 }
diff --git a/src/BODY/fix_nvt_body.cpp b/src/BODY/fix_nvt_body.cpp
index a3884f330a..442aed2c94 100644
--- a/src/BODY/fix_nvt_body.cpp
+++ b/src/BODY/fix_nvt_body.cpp
@@ -16,12 +16,12 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_nvt_body.h"
-#include <cstring>
 
+#include "error.h"
 #include "group.h"
 #include "modify.h"
-#include "error.h"
 
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -39,11 +39,8 @@ FixNVTBody::FixNVTBody(LAMMPS *lmp, int narg, char **arg) :
   // create a new compute temp style
   // id = fix-ID + temp
 
-  std::string tcmd = id + std::string("_temp");
-  id_temp = new char[tcmd.size()+1];
-  strcpy(id_temp,tcmd.c_str());
-
-  tcmd += fmt::format(" {} temp/body",group->names[igroup]);
-  modify->add_compute(tcmd);
+  id_temp = utils::strdup(std::string(id) + "_temp");
+  modify->add_compute(fmt::format("{} {} temp/body",
+                                  id_temp,group->names[igroup]));
   tcomputeflag = 1;
 }
diff --git a/src/BODY/fix_wall_body_polygon.cpp b/src/BODY/fix_wall_body_polygon.cpp
index a43af733ed..027c0dbd5a 100644
--- a/src/BODY/fix_wall_body_polygon.cpp
+++ b/src/BODY/fix_wall_body_polygon.cpp
@@ -59,6 +59,7 @@ FixWallBodyPolygon::FixWallBodyPolygon(LAMMPS *lmp, int narg, char **arg) :
 
   restart_peratom = 1;
   create_attribute = 1;
+  wallstyle = -1;
 
   // wall/particle coefficients
 
@@ -96,7 +97,7 @@ FixWallBodyPolygon::FixWallBodyPolygon(LAMMPS *lmp, int narg, char **arg) :
     lo = hi = 0.0;
     cylradius = utils::numeric(FLERR,arg[iarg+1],false,lmp);
     iarg += 2;
-  }
+  } else error->all(FLERR,fmt::format("Unknown wall style {}",arg[iarg]));
 
   // check for trailing keyword/values
 
@@ -194,7 +195,7 @@ void FixWallBodyPolygon::init()
 
 void FixWallBodyPolygon::setup(int vflag)
 {
-  if (strstr(update->integrate_style,"verlet"))
+  if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
 }
 
diff --git a/src/BODY/fix_wall_body_polyhedron.cpp b/src/BODY/fix_wall_body_polyhedron.cpp
index 8c9ea7a1fe..acfafaefbe 100644
--- a/src/BODY/fix_wall_body_polyhedron.cpp
+++ b/src/BODY/fix_wall_body_polyhedron.cpp
@@ -33,7 +33,7 @@ using namespace LAMMPS_NS;
 using namespace FixConst;
 using namespace MathConst;
 
-enum{XPLANE=0,YPLANE=1,ZPLANE};    // XYZ PLANE need to be 0,1,2
+enum{XPLANE=0,YPLANE=1,ZPLANE=2};    // XYZ PLANE need to be 0,1,2
 enum{HOOKE,HOOKE_HISTORY};
 
 enum {INVALID=0,NONE=1,VERTEX=2};
@@ -59,6 +59,7 @@ FixWallBodyPolyhedron::FixWallBodyPolyhedron(LAMMPS *lmp, int narg, char **arg)
 
   restart_peratom = 1;
   create_attribute = 1;
+  wallstyle = -1;
 
   // wall/particle coefficients
 
@@ -98,7 +99,7 @@ FixWallBodyPolyhedron::FixWallBodyPolyhedron(LAMMPS *lmp, int narg, char **arg)
     if (strcmp(arg[iarg+2],"NULL") == 0) hi = BIG;
     else hi = utils::numeric(FLERR,arg[iarg+2],false,lmp);
     iarg += 3;
-  }
+  } else error->all(FLERR,fmt::format("Unknown wall style {}",arg[iarg]));
 
   // check for trailing keyword/values
 
@@ -201,7 +202,7 @@ void FixWallBodyPolyhedron::init()
 
 void FixWallBodyPolyhedron::setup(int vflag)
 {
-  if (strstr(update->integrate_style,"verlet"))
+  if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
 }
 
diff --git a/src/BODY/pair_body_rounded_polygon.cpp b/src/BODY/pair_body_rounded_polygon.cpp
index 6b18c603d9..fa8f7fed3e 100644
--- a/src/BODY/pair_body_rounded_polygon.cpp
+++ b/src/BODY/pair_body_rounded_polygon.cpp
@@ -569,6 +569,10 @@ void PairBodyRoundedPolygon::body2space(int i)
     memory->grow(edge,edmax,5,"pair:edge");
   }
 
+  if ((body_num_edges > 0) && (edge_ends == nullptr))
+    error->one(FLERR,fmt::format("Inconsistent edge data for body of atom {}",
+                                 atom->tag[i]));
+
   for (int m = 0; m < body_num_edges; m++) {
     edge[nedge][0] = static_cast<int>(edge_ends[2*m+0]);
     edge[nedge][1] = static_cast<int>(edge_ends[2*m+1]);
diff --git a/src/BODY/pair_body_rounded_polyhedron.cpp b/src/BODY/pair_body_rounded_polyhedron.cpp
index 1d531303f9..3dbca5be7a 100644
--- a/src/BODY/pair_body_rounded_polyhedron.cpp
+++ b/src/BODY/pair_body_rounded_polyhedron.cpp
@@ -556,6 +556,10 @@ void PairBodyRoundedPolyhedron::body2space(int i)
     memory->grow(edge,edmax,6,"pair:edge");
   }
 
+  if ((body_num_edges > 0) && (edge_ends == nullptr))
+    error->one(FLERR,fmt::format("Inconsistent edge data for body of atom {}",
+                                 atom->tag[i]));
+
   for (int m = 0; m < body_num_edges; m++) {
     edge[nedge][0] = static_cast<int>(edge_ends[2*m+0]);
     edge[nedge][1] = static_cast<int>(edge_ends[2*m+1]);
@@ -579,6 +583,10 @@ void PairBodyRoundedPolyhedron::body2space(int i)
     memory->grow(face,facmax,MAX_FACE_SIZE,"pair:face");
   }
 
+  if ((body_num_faces > 0) && (face_pts == nullptr))
+    error->one(FLERR,fmt::format("Inconsistent face data for body of atom {}",
+                                 atom->tag[i]));
+
   for (int m = 0; m < body_num_faces; m++) {
     for (int k = 0; k < MAX_FACE_SIZE; k++)
       face[nface][k] = static_cast<int>(face_pts[MAX_FACE_SIZE*m+k]);
diff --git a/src/CLASS2/dihedral_class2.cpp b/src/CLASS2/dihedral_class2.cpp
index 30d46f9ee6..b20099a24b 100644
--- a/src/CLASS2/dihedral_class2.cpp
+++ b/src/CLASS2/dihedral_class2.cpp
@@ -17,18 +17,17 @@
 
 #include "dihedral_class2.h"
 
-#include <cmath>
-#include <cstring>
 #include "atom.h"
-#include "neighbor.h"
-#include "update.h"
 #include "comm.h"
+#include "error.h"
 #include "force.h"
 #include "math_const.h"
 #include "memory.h"
-#include "error.h"
-
+#include "neighbor.h"
+#include "update.h"
 
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
diff --git a/src/CLASS2/pair_lj_class2.cpp b/src/CLASS2/pair_lj_class2.cpp
index 3727b17493..a0cb122494 100644
--- a/src/CLASS2/pair_lj_class2.cpp
+++ b/src/CLASS2/pair_lj_class2.cpp
@@ -11,20 +11,20 @@
 
 #include "pair_lj_class2.h"
 
-#include <cmath>
-#include <cstring>
 #include "atom.h"
 #include "comm.h"
+#include "error.h"
 #include "force.h"
-#include "neighbor.h"
-#include "neigh_list.h"
-#include "neigh_request.h"
-#include "update.h"
-#include "respa.h"
 #include "math_const.h"
 #include "memory.h"
-#include "error.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "neighbor.h"
+#include "respa.h"
+#include "update.h"
 
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
@@ -36,6 +36,7 @@ PairLJClass2::PairLJClass2(LAMMPS *lmp) : Pair(lmp)
   respa_enable = 1;
   writedata = 1;
   centroidstressflag = CENTROID_SAME;
+  cut_respa = nullptr;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -491,7 +492,7 @@ void PairLJClass2::init_style()
   int irequest;
   int respa = 0;
 
-  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
     if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
     if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
   }
@@ -506,7 +507,7 @@ void PairLJClass2::init_style()
 
   // set rRESPA cutoffs
 
-  if (strstr(update->integrate_style,"respa") &&
+  if (utils::strmatch(update->integrate_style,"^respa") &&
       ((Respa *) update->integrate)->level_inner >= 0)
     cut_respa = ((Respa *) update->integrate)->cutoff;
   else cut_respa = nullptr;
diff --git a/src/CLASS2/pair_lj_class2_coul_long.cpp b/src/CLASS2/pair_lj_class2_coul_long.cpp
index 8b4a6bd732..9bebae15c8 100644
--- a/src/CLASS2/pair_lj_class2_coul_long.cpp
+++ b/src/CLASS2/pair_lj_class2_coul_long.cpp
@@ -671,7 +671,7 @@ void PairLJClass2CoulLong::init_style()
   int irequest;
   int respa = 0;
 
-  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
     if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
         if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
   }
@@ -688,7 +688,7 @@ void PairLJClass2CoulLong::init_style()
 
   // set rRESPA cutoffs
 
-  if (strstr(update->integrate_style,"respa") &&
+  if (utils::strmatch(update->integrate_style,"^respa") &&
       ((Respa *) update->integrate)->level_inner >= 0)
     cut_respa = ((Respa *) update->integrate)->cutoff;
   else cut_respa = nullptr;
diff --git a/src/COLLOID/pair_colloid.cpp b/src/COLLOID/pair_colloid.cpp
index 73d1302694..f71ad922a0 100644
--- a/src/COLLOID/pair_colloid.cpp
+++ b/src/COLLOID/pair_colloid.cpp
@@ -473,6 +473,7 @@ double PairColloid::single(int /*i*/, int /*j*/, int itype, int jtype, double rs
   double K[9],h[4],g[4];
   double r,r2inv,r6inv,forcelj,c1,c2,phi,fR,dUR,dUA;
 
+  phi = 0.0;
   switch (form[itype][jtype]) {
   case SMALL_SMALL:
     r2inv = 1.0/rsq;
diff --git a/src/COMPRESS/dump_atom_gz.cpp b/src/COMPRESS/dump_atom_gz.cpp
index 7c30d7c101..f252e32064 100644
--- a/src/COMPRESS/dump_atom_gz.cpp
+++ b/src/COMPRESS/dump_atom_gz.cpp
@@ -77,14 +77,12 @@ void DumpAtomGZ::openfile()
     *ptr = '*';
     if (maxfiles > 0) {
       if (numfiles < maxfiles) {
-        nameslist[numfiles] = new char[strlen(filecurrent)+1];
-        strcpy(nameslist[numfiles],filecurrent);
+        nameslist[numfiles] = utils::strdup(filecurrent);
         ++numfiles;
       } else {
         remove(nameslist[fileidx]);
         delete[] nameslist[fileidx];
-        nameslist[fileidx] = new char[strlen(filecurrent)+1];
-        strcpy(nameslist[fileidx],filecurrent);
+        nameslist[fileidx] = utils::strdup(filecurrent);
         fileidx = (fileidx + 1) % maxfiles;
       }
     }
diff --git a/src/COMPRESS/dump_atom_zstd.cpp b/src/COMPRESS/dump_atom_zstd.cpp
index f51a8b393b..3dde07bbf4 100644
--- a/src/COMPRESS/dump_atom_zstd.cpp
+++ b/src/COMPRESS/dump_atom_zstd.cpp
@@ -76,14 +76,12 @@ void DumpAtomZstd::openfile()
     *ptr = '*';
     if (maxfiles > 0) {
       if (numfiles < maxfiles) {
-        nameslist[numfiles] = new char[strlen(filecurrent)+1];
-        strcpy(nameslist[numfiles],filecurrent);
+        nameslist[numfiles] = utils::strdup(filecurrent);
         ++numfiles;
       } else {
         remove(nameslist[fileidx]);
         delete[] nameslist[fileidx];
-        nameslist[fileidx] = new char[strlen(filecurrent)+1];
-        strcpy(nameslist[fileidx],filecurrent);
+        nameslist[fileidx] = utils::strdup(filecurrent);
         fileidx = (fileidx + 1) % maxfiles;
       }
     }
diff --git a/src/COMPRESS/dump_cfg_gz.cpp b/src/COMPRESS/dump_cfg_gz.cpp
index 9beb606b24..378baf502f 100644
--- a/src/COMPRESS/dump_cfg_gz.cpp
+++ b/src/COMPRESS/dump_cfg_gz.cpp
@@ -81,14 +81,12 @@ void DumpCFGGZ::openfile()
     *ptr = '*';
     if (maxfiles > 0) {
       if (numfiles < maxfiles) {
-        nameslist[numfiles] = new char[strlen(filecurrent)+1];
-        strcpy(nameslist[numfiles],filecurrent);
+        nameslist[numfiles] = utils::strdup(filecurrent);
         ++numfiles;
       } else {
         remove(nameslist[fileidx]);
         delete[] nameslist[fileidx];
-        nameslist[fileidx] = new char[strlen(filecurrent)+1];
-        strcpy(nameslist[fileidx],filecurrent);
+        nameslist[fileidx] = utils::strdup(filecurrent);
         fileidx = (fileidx + 1) % maxfiles;
       }
     }
diff --git a/src/COMPRESS/dump_cfg_zstd.cpp b/src/COMPRESS/dump_cfg_zstd.cpp
index 13890334ba..459649c70a 100644
--- a/src/COMPRESS/dump_cfg_zstd.cpp
+++ b/src/COMPRESS/dump_cfg_zstd.cpp
@@ -79,14 +79,12 @@ void DumpCFGZstd::openfile()
     *ptr = '*';
     if (maxfiles > 0) {
       if (numfiles < maxfiles) {
-        nameslist[numfiles] = new char[strlen(filecurrent)+1];
-        strcpy(nameslist[numfiles],filecurrent);
+        nameslist[numfiles] = utils::strdup(filecurrent);
         ++numfiles;
       } else {
         remove(nameslist[fileidx]);
         delete[] nameslist[fileidx];
-        nameslist[fileidx] = new char[strlen(filecurrent)+1];
-        strcpy(nameslist[fileidx],filecurrent);
+        nameslist[fileidx] = utils::strdup(filecurrent);
         fileidx = (fileidx + 1) % maxfiles;
       }
     }
diff --git a/src/COMPRESS/dump_custom_gz.cpp b/src/COMPRESS/dump_custom_gz.cpp
index f345f4b111..4f03a4a232 100644
--- a/src/COMPRESS/dump_custom_gz.cpp
+++ b/src/COMPRESS/dump_custom_gz.cpp
@@ -79,14 +79,12 @@ void DumpCustomGZ::openfile()
     *ptr = '*';
     if (maxfiles > 0) {
       if (numfiles < maxfiles) {
-        nameslist[numfiles] = new char[strlen(filecurrent)+1];
-        strcpy(nameslist[numfiles],filecurrent);
+        nameslist[numfiles] = utils::strdup(filecurrent);
         ++numfiles;
       } else {
         remove(nameslist[fileidx]);
         delete[] nameslist[fileidx];
-        nameslist[fileidx] = new char[strlen(filecurrent)+1];
-        strcpy(nameslist[fileidx],filecurrent);
+        nameslist[fileidx] = utils::strdup(filecurrent);
         fileidx = (fileidx + 1) % maxfiles;
       }
     }
diff --git a/src/COMPRESS/dump_custom_zstd.cpp b/src/COMPRESS/dump_custom_zstd.cpp
index 81ace6172f..3aa3f874ea 100644
--- a/src/COMPRESS/dump_custom_zstd.cpp
+++ b/src/COMPRESS/dump_custom_zstd.cpp
@@ -76,14 +76,12 @@ void DumpCustomZstd::openfile()
     *ptr = '*';
     if (maxfiles > 0) {
       if (numfiles < maxfiles) {
-        nameslist[numfiles] = new char[strlen(filecurrent)+1];
-        strcpy(nameslist[numfiles],filecurrent);
+        nameslist[numfiles] = utils::strdup(filecurrent);
         ++numfiles;
       } else {
         remove(nameslist[fileidx]);
         delete[] nameslist[fileidx];
-        nameslist[fileidx] = new char[strlen(filecurrent)+1];
-        strcpy(nameslist[fileidx],filecurrent);
+        nameslist[fileidx] = utils::strdup(filecurrent);
         fileidx = (fileidx + 1) % maxfiles;
       }
     }
diff --git a/src/COMPRESS/dump_local_gz.cpp b/src/COMPRESS/dump_local_gz.cpp
index e0d2f0d2dd..e8065a848a 100644
--- a/src/COMPRESS/dump_local_gz.cpp
+++ b/src/COMPRESS/dump_local_gz.cpp
@@ -79,14 +79,12 @@ void DumpLocalGZ::openfile()
     *ptr = '*';
     if (maxfiles > 0) {
       if (numfiles < maxfiles) {
-        nameslist[numfiles] = new char[strlen(filecurrent)+1];
-        strcpy(nameslist[numfiles],filecurrent);
+        nameslist[numfiles] = utils::strdup(filecurrent);
         ++numfiles;
       } else {
         remove(nameslist[fileidx]);
         delete[] nameslist[fileidx];
-        nameslist[fileidx] = new char[strlen(filecurrent)+1];
-        strcpy(nameslist[fileidx],filecurrent);
+        nameslist[fileidx] = utils::strdup(filecurrent);
         fileidx = (fileidx + 1) % maxfiles;
       }
     }
diff --git a/src/COMPRESS/dump_local_zstd.cpp b/src/COMPRESS/dump_local_zstd.cpp
index c03670ffba..d26555d282 100644
--- a/src/COMPRESS/dump_local_zstd.cpp
+++ b/src/COMPRESS/dump_local_zstd.cpp
@@ -78,14 +78,12 @@ void DumpLocalZstd::openfile()
     *ptr = '*';
     if (maxfiles > 0) {
       if (numfiles < maxfiles) {
-        nameslist[numfiles] = new char[strlen(filecurrent)+1];
-        strcpy(nameslist[numfiles],filecurrent);
+        nameslist[numfiles] = utils::strdup(filecurrent);
         ++numfiles;
       } else {
         remove(nameslist[fileidx]);
         delete[] nameslist[fileidx];
-        nameslist[fileidx] = new char[strlen(filecurrent)+1];
-        strcpy(nameslist[fileidx],filecurrent);
+        nameslist[fileidx] = utils::strdup(filecurrent);
         fileidx = (fileidx + 1) % maxfiles;
       }
     }
diff --git a/src/COMPRESS/dump_xyz_gz.cpp b/src/COMPRESS/dump_xyz_gz.cpp
index 21a55f6b07..c63d354e80 100644
--- a/src/COMPRESS/dump_xyz_gz.cpp
+++ b/src/COMPRESS/dump_xyz_gz.cpp
@@ -78,14 +78,12 @@ void DumpXYZGZ::openfile()
     *ptr = '*';
     if (maxfiles > 0) {
       if (numfiles < maxfiles) {
-        nameslist[numfiles] = new char[strlen(filecurrent)+1];
-        strcpy(nameslist[numfiles],filecurrent);
+        nameslist[numfiles] = utils::strdup(filecurrent);
         ++numfiles;
       } else {
         remove(nameslist[fileidx]);
         delete[] nameslist[fileidx];
-        nameslist[fileidx] = new char[strlen(filecurrent)+1];
-        strcpy(nameslist[fileidx],filecurrent);
+        nameslist[fileidx] = utils::strdup(filecurrent);
         fileidx = (fileidx + 1) % maxfiles;
       }
     }
diff --git a/src/COMPRESS/dump_xyz_zstd.cpp b/src/COMPRESS/dump_xyz_zstd.cpp
index 9c220bdca7..7c5b73d0ba 100644
--- a/src/COMPRESS/dump_xyz_zstd.cpp
+++ b/src/COMPRESS/dump_xyz_zstd.cpp
@@ -76,14 +76,12 @@ void DumpXYZZstd::openfile()
     *ptr = '*';
     if (maxfiles > 0) {
       if (numfiles < maxfiles) {
-        nameslist[numfiles] = new char[strlen(filecurrent)+1];
-        strcpy(nameslist[numfiles],filecurrent);
+        nameslist[numfiles] = utils::strdup(filecurrent);
         ++numfiles;
       } else {
         remove(nameslist[fileidx]);
         delete[] nameslist[fileidx];
-        nameslist[fileidx] = new char[strlen(filecurrent)+1];
-        strcpy(nameslist[fileidx],filecurrent);
+        nameslist[fileidx] = utils::strdup(filecurrent);
         fileidx = (fileidx + 1) % maxfiles;
       }
     }
diff --git a/src/GPU/Install.sh b/src/GPU/Install.sh
index 1fefb01d42..49b7eeda57 100755
--- a/src/GPU/Install.sh
+++ b/src/GPU/Install.sh
@@ -30,6 +30,16 @@ action () {
 
 action fix_gpu.cpp
 action fix_gpu.h
+action fix_nve_gpu.h
+action fix_nve_gpu.cpp
+action fix_nh_gpu.h
+action fix_nh_gpu.cpp
+action fix_nvt_gpu.h
+action fix_nvt_gpu.cpp
+action fix_npt_gpu.h
+action fix_npt_gpu.cpp
+action fix_nve_asphere_gpu.h fix_nve_asphere.h
+action fix_nve_asphere_gpu.cpp fix_nve_asphere.cpp
 action gpu_extra.h
 action pair_beck_gpu.cpp
 action pair_beck_gpu.h
@@ -83,6 +93,8 @@ action pair_lj96_cut_gpu.cpp
 action pair_lj96_cut_gpu.h
 action pair_lj_charmm_coul_long_gpu.cpp pair_lj_charmm_coul_long.cpp
 action pair_lj_charmm_coul_long_gpu.h pair_lj_charmm_coul_long.cpp
+action pair_lj_charmm_coul_charmm_gpu.cpp pair_lj_charmm_coul_charmm.cpp
+action pair_lj_charmm_coul_charmm_gpu.h pair_lj_charmm_coul_charmm.cpp
 action pair_lj_class2_coul_long_gpu.cpp pair_lj_class2_coul_long.cpp
 action pair_lj_class2_coul_long_gpu.h pair_lj_class2_coul_long.cpp
 action pair_lj_class2_gpu.cpp pair_lj_class2.cpp
diff --git a/src/GPU/fix_gpu.cpp b/src/GPU/fix_gpu.cpp
index 8f88dfd61d..66a3e85941 100644
--- a/src/GPU/fix_gpu.cpp
+++ b/src/GPU/fix_gpu.cpp
@@ -15,6 +15,7 @@
 #include <cstring>
 
 #include "atom.h"
+#include "comm.h"
 #include "force.h"
 #include "pair.h"
 #include "pair_hybrid.h"
@@ -31,21 +32,28 @@
 #include "citeme.h"
 #include "error.h"
 
+#if (LAL_USE_OMP == 1)
+#include <omp.h>
+#endif
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
 
 enum{GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH};
 
-extern int lmp_init_device(MPI_Comm world, MPI_Comm replica,
-                           const int first_gpu, const int last_gpu,
-                           const int gpu_mode, const double particle_split,
-                           const int nthreads, const int t_per_atom,
-                           const double cell_size, char *opencl_flags,
+extern int lmp_init_device(MPI_Comm world, MPI_Comm replica, const int ngpu,
+                           const int first_gpu_id, const int gpu_mode,
+                           const double particle_split, const int t_per_atom,
+                           const double cell_size, char *opencl_args,
+                           const int ocl_platform, char *device_type_flags,
                            const int block_pair);
 extern void lmp_clear_device();
 extern double lmp_gpu_forces(double **f, double **tor, double *eatom,
-                             double **vatom, double *virial, double &ecoul);
+                             double **vatom, double *virial, double &ecoul,
+                             int &err_flag);
+extern double lmp_gpu_update_bin_size(const double subx, const double suby,
+                                      const double subz, const int nlocal,
+                                      const double cut);
 
 static const char cite_gpu_package[] =
   "GPU package (short-range, long-range and three-body potentials):\n\n"
@@ -105,22 +113,27 @@ FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) :
 
   if (narg < 4) error->all(FLERR,"Illegal package gpu command");
 
+  // If ngpu is 0, autoset ngpu to the number of devices per node matching
+  // best device
   int ngpu = atoi(arg[3]);
-  if (ngpu <= 0) error->all(FLERR,"Illegal package gpu command");
-  int first_gpu = 0;
-  int last_gpu = ngpu-1;
+  if (ngpu < 0) error->all(FLERR,"Illegal package gpu command");
+
+  // Negative value indicate GPU package should find the best device ID
+  int first_gpu_id = -1;
 
   // options
 
   _gpu_mode = GPU_NEIGH;
   _particle_split = 1.0;
-  int nthreads = 1;
+  int nthreads = 0;
   int newtonflag = 0;
   int threads_per_atom = -1;
   double binsize = 0.0;
-  char *opencl_flags = nullptr;
+  char *opencl_args = nullptr;
   int block_pair = -1;
   int pair_only_flag = 0;
+  int ocl_platform = -1;
+  char *device_type_flags = nullptr;
 
   int iarg = 4;
   while (iarg < narg) {
@@ -149,22 +162,25 @@ FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) :
         error->all(FLERR,"Illegal package GPU command");
       iarg += 2;
     } else if (strcmp(arg[iarg],"gpuID") == 0) {
-      if (iarg+3 > narg) error->all(FLERR,"Illegal package gpu command");
-      first_gpu = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      last_gpu = utils::inumeric(FLERR,arg[iarg+2],false,lmp);
-      iarg += 3;
+      if (iarg+2 > narg) error->all(FLERR,"Illegal package gpu command");
+      first_gpu_id = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
+      iarg += 2;
     } else if (strcmp(arg[iarg],"tpa") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal package gpu command");
       threads_per_atom = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
-    } else if (strcmp(arg[iarg],"nthreads") == 0) {
+    } else if (strcmp(arg[iarg],"omp") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal package gpu command");
       nthreads = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      if (nthreads < 1) error->all(FLERR,"Illegal fix GPU command");
+      if (nthreads < 0) error->all(FLERR,"Illegal fix GPU command");
       iarg += 2;
-    } else if (strcmp(arg[iarg],"device") == 0) {
+    } else if (strcmp(arg[iarg],"platform") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal package gpu command");
-      opencl_flags = arg[iarg+1];
+      ocl_platform = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
+      iarg += 2;
+    } else if (strcmp(arg[iarg],"device_type") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal package gpu command");
+      device_type_flags = arg[iarg+1];
       iarg += 2;
     } else if (strcmp(arg[iarg],"blocksize") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal package gpu command");
@@ -176,12 +192,21 @@ FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) :
       else if (strcmp(arg[iarg+1],"on") == 0) pair_only_flag = 1;
       else error->all(FLERR,"Illegal package gpu command");
       iarg += 2;
+    } else if (strcmp(arg[iarg],"ocl_args") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal package gpu command");
+      opencl_args = arg[iarg+1];
+      iarg += 2;
     } else error->all(FLERR,"Illegal package gpu command");
   }
 
-  #ifndef _OPENMP
+  #if (LAL_USE_OMP == 0)
   if (nthreads > 1)
     error->all(FLERR,"No OpenMP support compiled in");
+  #else
+  if (nthreads > 0) {
+    omp_set_num_threads(nthreads);
+    comm->nthreads = nthreads;
+  }
   #endif
 
   // set newton pair flag
@@ -207,10 +232,11 @@ FixGPU::FixGPU(LAMMPS *lmp, int narg, char **arg) :
   // change binsize default (0.0) to -1.0 used by GPU lib
 
   if (binsize == 0.0) binsize = -1.0;
-  int gpu_flag = lmp_init_device(universe->uworld, world, first_gpu, last_gpu,
-                                 _gpu_mode, _particle_split, nthreads,
-                                 threads_per_atom, binsize, opencl_flags,
-                                 block_pair);
+  _binsize = binsize;
+  int gpu_flag = lmp_init_device(universe->uworld, world, ngpu, first_gpu_id,
+                                 _gpu_mode, _particle_split, threads_per_atom,
+                                 binsize, opencl_args, ocl_platform,
+                                 device_type_flags, block_pair);
   GPU_EXTRA::check_flag(gpu_flag,error,world);
 }
 
@@ -244,7 +270,7 @@ void FixGPU::init()
 
   // give a warning if no pair style is defined
 
-  if (!force->pair)
+  if (!force->pair && (comm->me == 0))
     error->warning(FLERR,"Using package gpu without any pair style defined");
 
   // make sure fdotr virial is not accumulated multiple times
@@ -267,11 +293,11 @@ void FixGPU::init()
 void FixGPU::setup(int vflag)
 {
   if (_gpu_mode == GPU_NEIGH || _gpu_mode == GPU_HYB_NEIGH)
-    if (neighbor->exclude_setting()!=0)
+    if (neighbor->exclude_setting() != 0)
       error->all(FLERR,
                  "Cannot use neigh_modify exclude with GPU neighbor builds");
 
-  if (strstr(update->integrate_style,"verlet")) post_force(vflag);
+  if (utils::strmatch(update->integrate_style,"^verlet")) post_force(vflag);
   else {
     // In setup only, all forces calculated on GPU are put in the outer level
     ((Respa *) update->integrate)->copy_flevel_f(_nlevels_respa-1);
@@ -296,9 +322,15 @@ void FixGPU::post_force(int /* vflag */)
   timer->stamp();
   double lvirial[6];
   for (int i = 0; i < 6; i++) lvirial[i] = 0.0;
+  int err_flag;
   double my_eng = lmp_gpu_forces(atom->f, atom->torque, force->pair->eatom,
                                  force->pair->vatom, lvirial,
-                                 force->pair->eng_coul);
+                                 force->pair->eng_coul, err_flag);
+  if (err_flag) {
+    if (err_flag==1)
+      error->one(FLERR,
+        "Too many neighbors on GPU. Use neigh_modify one to increase limit.");
+  }
 
   force->pair->eng_vdwl += my_eng;
   force->pair->virial[0] += lvirial[0];
@@ -335,3 +367,12 @@ double FixGPU::memory_usage()
   return bytes;
 }
 
+double FixGPU::binsize(const double subx, const double suby,
+                       const double subz, const int nlocal,
+                       const double cut) {
+  if (_binsize > 0.0) return _binsize;
+  else if (_gpu_mode == GPU_FORCE || comm->cutghostuser)
+    return cut * 0.5;
+  else
+    return lmp_gpu_update_bin_size(subx, suby, subz, nlocal, cut);
+}
diff --git a/src/GPU/fix_gpu.h b/src/GPU/fix_gpu.h
index ba0b4c83cb..29a0907915 100644
--- a/src/GPU/fix_gpu.h
+++ b/src/GPU/fix_gpu.h
@@ -37,10 +37,14 @@ class FixGPU : public Fix {
   void post_force_respa(int, int, int);
   double memory_usage();
 
+  double binsize(const double subx, const double suby,
+                 const double subz, const int nlocal, const double cut);
+
  private:
   int _gpu_mode;
   int _nlevels_respa;
   double _particle_split;
+  double _binsize;
 };
 
 }
@@ -78,4 +82,11 @@ E: Cannot use neigh_modify exclude with GPU neighbor builds
 This is a current limitation of the GPU implementation
 in LAMMPS.
 
+E: Too many neighbors on GPU. Use neigh_modify one to increase limit.
+
+The expected maximum number of neighbors is determined in the GPU package
+automatically. This error means the actual number of neighbors is exceeding
+the expected value. Use neigh_modify one command to increase GPU allocations
+(e.g. doubling this value doubles the GPU allocation).
+
 */
diff --git a/src/GPU/fix_nh_gpu.cpp b/src/GPU/fix_nh_gpu.cpp
new file mode 100644
index 0000000000..c41099c6d2
--- /dev/null
+++ b/src/GPU/fix_nh_gpu.cpp
@@ -0,0 +1,552 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://lammps.sandia.gov/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: W. Michael Brown (Intel)
+------------------------------------------------------------------------- */
+
+#include "fix_nh_gpu.h"
+
+#include "atom.h"
+#include "domain.h"
+#include "error.h"
+#include "force.h"
+#include "gpu_extra.h"
+#include "memory.h"
+#include "modify.h"
+#include "neighbor.h"
+#include "update.h"
+
+#include <cstring>
+#include <cmath>
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+#define TILTMAX 1.5
+
+enum{NOBIAS,BIAS};
+enum{ISO,ANISO,TRICLINIC};
+
+typedef struct { double x,y,z; } dbl3_t;
+
+/* ----------------------------------------------------------------------
+   NVT,NPH,NPT integrators for improved Nose-Hoover equations of motion
+ ---------------------------------------------------------------------- */
+
+FixNHGPU::FixNHGPU(LAMMPS *lmp, int narg, char **arg) :
+  FixNH(lmp, narg, arg)
+{
+  _dtfm = 0;
+  _nlocal3 = 0;
+  _nlocal_max = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+FixNHGPU::~FixNHGPU()
+{
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixNHGPU::setup(int vflag)
+{
+  FixNH::setup(vflag);
+  if (utils::strmatch(update->integrate_style,"^respa"))
+    _respa_on = 1;
+  else
+    _respa_on = 0;
+  reset_dt();
+}
+
+/* ----------------------------------------------------------------------
+   change box size
+   remap all atoms or dilate group atoms depending on allremap flag
+   if rigid bodies exist, scale rigid body centers-of-mass
+------------------------------------------------------------------------- */
+
+void FixNHGPU::remap()
+{
+  if (_respa_on) { FixNH::remap(); return; }
+
+  double oldlo,oldhi;
+  double expfac;
+
+  dbl3_t * _noalias const x = (dbl3_t *) atom->x[0];
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+  double *h = domain->h;
+
+  // omega is not used, except for book-keeping
+
+  for (int i = 0; i < 6; i++) omega[i] += dto*omega_dot[i];
+
+  // convert pertinent atoms and rigid bodies to lamda coords
+  const double hi0 = domain->h_inv[0];
+  const double hi1 = domain->h_inv[1];
+  const double hi2 = domain->h_inv[2];
+  const double hi3 = domain->h_inv[3];
+  const double hi4 = domain->h_inv[4];
+  const double hi5 = domain->h_inv[5];
+  const double b0 = domain->boxlo[0];
+  const double b1 = domain->boxlo[1];
+  const double b2 = domain->boxlo[2];
+
+  if (allremap) {
+    #if (LAL_USE_OMP == 1) && (LAL_USE_OMP_SIMD == 1)
+    #pragma omp parallel for simd schedule(static)
+    #elif (LAL_USE_OMP_SIMD == 1)
+    #pragma omp simd
+    #endif
+    for (int i = 0; i < nlocal; i++) {
+      const double d0 = x[i].x - b0;
+      const double d1 = x[i].y - b1;
+      const double d2 = x[i].z - b2;
+      x[i].x = hi0*d0 + hi5*d1 + hi4*d2;
+      x[i].y = hi1*d1 + hi3*d2;
+      x[i].z = hi2*d2;
+    }
+  } else {
+    #if (LAL_USE_OMP == 1) && (LAL_USE_OMP_SIMD == 1)
+    #pragma omp parallel for simd schedule(static)
+    #elif (LAL_USE_OMP_SIMD == 1)
+    #pragma omp simd
+    #endif
+    for (int i = 0; i < nlocal; i++) {
+      if (mask[i] & dilate_group_bit) {
+        const double d0 = x[i].x - b0;
+        const double d1 = x[i].y - b1;
+        const double d2 = x[i].z - b2;
+        x[i].x = hi0*d0 + hi5*d1 + hi4*d2;
+        x[i].y = hi1*d1 + hi3*d2;
+        x[i].z = hi2*d2;
+      }
+    }
+  }
+
+  if (nrigid)
+    for (int i = 0; i < nrigid; i++)
+      modify->fix[rfix[i]]->deform(0);
+
+  // reset global and local box to new size/shape
+
+  // this operation corresponds to applying the
+  // translate and scale operations
+  // corresponding to the solution of the following ODE:
+  //
+  // h_dot = omega_dot * h
+  //
+  // where h_dot, omega_dot and h are all upper-triangular
+  // 3x3 tensors. In Voigt notation, the elements of the
+  // RHS product tensor are:
+  // h_dot = [0*0, 1*1, 2*2, 1*3+3*2, 0*4+5*3+4*2, 0*5+5*1]
+  //
+  // Ordering of operations preserves time symmetry.
+
+  double dto2 = dto/2.0;
+  double dto4 = dto/4.0;
+  double dto8 = dto/8.0;
+
+  // off-diagonal components, first half
+
+  if (pstyle == TRICLINIC) {
+
+    if (p_flag[4]) {
+      expfac = exp(dto8*omega_dot[0]);
+      h[4] *= expfac;
+      h[4] += dto4*(omega_dot[5]*h[3]+omega_dot[4]*h[2]);
+      h[4] *= expfac;
+    }
+
+    if (p_flag[3]) {
+      expfac = exp(dto4*omega_dot[1]);
+      h[3] *= expfac;
+      h[3] += dto2*(omega_dot[3]*h[2]);
+      h[3] *= expfac;
+    }
+
+    if (p_flag[5]) {
+      expfac = exp(dto4*omega_dot[0]);
+      h[5] *= expfac;
+      h[5] += dto2*(omega_dot[5]*h[1]);
+      h[5] *= expfac;
+    }
+
+    if (p_flag[4]) {
+      expfac = exp(dto8*omega_dot[0]);
+      h[4] *= expfac;
+      h[4] += dto4*(omega_dot[5]*h[3]+omega_dot[4]*h[2]);
+      h[4] *= expfac;
+    }
+  }
+
+  // scale diagonal components
+  // scale tilt factors with cell, if set
+
+  if (p_flag[0]) {
+    oldlo = domain->boxlo[0];
+    oldhi = domain->boxhi[0];
+    expfac = exp(dto*omega_dot[0]);
+    domain->boxlo[0] = (oldlo-fixedpoint[0])*expfac + fixedpoint[0];
+    domain->boxhi[0] = (oldhi-fixedpoint[0])*expfac + fixedpoint[0];
+  }
+
+  if (p_flag[1]) {
+    oldlo = domain->boxlo[1];
+    oldhi = domain->boxhi[1];
+    expfac = exp(dto*omega_dot[1]);
+    domain->boxlo[1] = (oldlo-fixedpoint[1])*expfac + fixedpoint[1];
+    domain->boxhi[1] = (oldhi-fixedpoint[1])*expfac + fixedpoint[1];
+    if (scalexy) h[5] *= expfac;
+  }
+
+  if (p_flag[2]) {
+    oldlo = domain->boxlo[2];
+    oldhi = domain->boxhi[2];
+    expfac = exp(dto*omega_dot[2]);
+    domain->boxlo[2] = (oldlo-fixedpoint[2])*expfac + fixedpoint[2];
+    domain->boxhi[2] = (oldhi-fixedpoint[2])*expfac + fixedpoint[2];
+    if (scalexz) h[4] *= expfac;
+    if (scaleyz) h[3] *= expfac;
+  }
+
+  // off-diagonal components, second half
+
+  if (pstyle == TRICLINIC) {
+
+    if (p_flag[4]) {
+      expfac = exp(dto8*omega_dot[0]);
+      h[4] *= expfac;
+      h[4] += dto4*(omega_dot[5]*h[3]+omega_dot[4]*h[2]);
+      h[4] *= expfac;
+    }
+
+    if (p_flag[3]) {
+      expfac = exp(dto4*omega_dot[1]);
+      h[3] *= expfac;
+      h[3] += dto2*(omega_dot[3]*h[2]);
+      h[3] *= expfac;
+    }
+
+    if (p_flag[5]) {
+      expfac = exp(dto4*omega_dot[0]);
+      h[5] *= expfac;
+      h[5] += dto2*(omega_dot[5]*h[1]);
+      h[5] *= expfac;
+    }
+
+    if (p_flag[4]) {
+      expfac = exp(dto8*omega_dot[0]);
+      h[4] *= expfac;
+      h[4] += dto4*(omega_dot[5]*h[3]+omega_dot[4]*h[2]);
+      h[4] *= expfac;
+    }
+
+  }
+
+  domain->yz = h[3];
+  domain->xz = h[4];
+  domain->xy = h[5];
+
+  // tilt factor to cell length ratio can not exceed TILTMAX in one step
+
+  if (domain->yz < -TILTMAX*domain->yprd ||
+      domain->yz > TILTMAX*domain->yprd ||
+      domain->xz < -TILTMAX*domain->xprd ||
+      domain->xz > TILTMAX*domain->xprd ||
+      domain->xy < -TILTMAX*domain->xprd ||
+      domain->xy > TILTMAX*domain->xprd)
+    error->all(FLERR,"Fix npt/nph has tilted box too far in one step - "
+               "periodic cell is too far from equilibrium state");
+
+  domain->set_global_box();
+  domain->set_local_box();
+
+  // convert pertinent atoms and rigid bodies back to box coords
+  const double h0 = domain->h[0];
+  const double h1 = domain->h[1];
+  const double h2 = domain->h[2];
+  const double h3 = domain->h[3];
+  const double h4 = domain->h[4];
+  const double h5 = domain->h[5];
+  const double nb0 = domain->boxlo[0];
+  const double nb1 = domain->boxlo[1];
+  const double nb2 = domain->boxlo[2];
+
+  if (allremap) {
+    #if (LAL_USE_OMP == 1) && (LAL_USE_OMP_SIMD == 1)
+    #pragma omp parallel for simd schedule(static)
+    #elif (LAL_USE_OMP_SIMD == 1)
+    #pragma omp simd
+    #endif
+    for (int i = 0; i < nlocal; i++) {
+      x[i].x = h0*x[i].x + h5*x[i].y + h4*x[i].z + nb0;
+      x[i].y = h1*x[i].y + h3*x[i].z + nb1;
+      x[i].z = h2*x[i].z + nb2;
+    }
+  } else {
+    #if (LAL_USE_OMP == 1) && (LAL_USE_OMP_SIMD == 1)
+    #pragma omp parallel for simd schedule(static)
+    #elif (LAL_USE_OMP_SIMD == 1)
+    #pragma omp simd
+    #endif
+    for (int i = 0; i < nlocal; i++) {
+      if (mask[i] & dilate_group_bit) {
+        x[i].x = h0*x[i].x + h5*x[i].y + h4*x[i].z + nb0;
+        x[i].y = h1*x[i].y + h3*x[i].z + nb1;
+        x[i].z = h2*x[i].z + nb2;
+      }
+    }
+  }
+
+  if (nrigid)
+    for (int i = 0; i < nrigid; i++)
+      modify->fix[rfix[i]]->deform(1);
+}
+
+/* ----------------------------------------------------------------------
+   2nd half of Verlet update
+------------------------------------------------------------------------- */
+
+void FixNHGPU::final_integrate() {
+  if (neighbor->ago == 0 && _respa_on == 0) reset_dt();
+  FixNH::final_integrate();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixNHGPU::reset_dt()
+{
+  if (_respa_on) { FixNH::reset_dt(); return; }
+  dtv = update->dt;
+  dtf = 0.5 * update->dt * force->ftm2v;
+  dthalf = 0.5 * update->dt;
+  dt4 = 0.25 * update->dt;
+  dt8 = 0.125 * update->dt;
+  dto = dthalf;
+
+  if (pstat_flag)
+    pdrag_factor = 1.0 - (update->dt * p_freq_max * drag / nc_pchain);
+
+  if (tstat_flag)
+    tdrag_factor = 1.0 - (update->dt * t_freq * drag / nc_tchain);
+
+  const int * const mask = atom->mask;
+  const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst :
+    atom->nlocal;
+
+  if (nlocal > _nlocal_max) {
+    if (_nlocal_max) memory->destroy(_dtfm);
+    _nlocal_max = static_cast<int>(1.20 * nlocal);
+    memory->create(_dtfm, _nlocal_max * 3, "fix_nh_gpu:dtfm");
+  }
+
+  _nlocal3 = nlocal * 3;
+
+  if (igroup == 0) {
+    if (atom->rmass) {
+      const double * const rmass = atom->rmass;
+      int n = 0;
+      for (int i = 0; i < nlocal; i++) {
+        const double dtfir = dtf / rmass[i];
+        _dtfm[n++] = dtfir;
+        _dtfm[n++] = dtfir;
+        _dtfm[n++] = dtfir;
+      }
+    } else {
+      const double * const mass = atom->mass;
+      const int * const type = atom->type;
+      int n = 0;
+      for (int i = 0; i < nlocal; i++) {
+        const double dtfim = dtf / mass[type[i]];
+        _dtfm[n++] = dtfim;
+        _dtfm[n++] = dtfim;
+        _dtfm[n++] = dtfim;
+      }
+    }
+  } else {
+    if (atom->rmass) {
+      const double * const rmass = atom->rmass;
+      int n = 0;
+      for (int i = 0; i < nlocal; i++)
+        if (mask[i] & groupbit) {
+          const double dtfir = dtf / rmass[i];
+          _dtfm[n++] = dtfir;
+          _dtfm[n++] = dtfir;
+          _dtfm[n++] = dtfir;
+        } else {
+          _dtfm[n++] = 0.0;
+          _dtfm[n++] = 0.0;
+          _dtfm[n++] = 0.0;
+        }
+    } else {
+      const double * const mass = atom->mass;
+      const int * const type = atom->type;
+      int n = 0;
+      for (int i = 0; i < nlocal; i++)
+        if (mask[i] & groupbit) {
+          const double dtfim = dtf / mass[type[i]];
+          _dtfm[n++] = dtfim;
+          _dtfm[n++] = dtfim;
+          _dtfm[n++] = dtfim;
+        } else {
+          _dtfm[n++] = 0.0;
+          _dtfm[n++] = 0.0;
+          _dtfm[n++] = 0.0;
+        }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   perform half-step barostat scaling of velocities
+-----------------------------------------------------------------------*/
+
+void FixNHGPU::nh_v_press()
+{
+  if (pstyle == TRICLINIC || which == BIAS || _respa_on) {
+    FixNH::nh_v_press();
+    return;
+  }
+
+  dbl3_t * _noalias const v = (dbl3_t *)atom->v[0];
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+  if (igroup == atom->firstgroup) nlocal = atom->nfirst;
+
+  double f0 = exp(-dt4*(omega_dot[0]+mtk_term2));
+  double f1 = exp(-dt4*(omega_dot[1]+mtk_term2));
+  double f2 = exp(-dt4*(omega_dot[2]+mtk_term2));
+  f0 *= f0;
+  f1 *= f1;
+  f2 *= f2;
+
+  if (igroup == 0) {
+    #if (LAL_USE_OMP == 1) && (LAL_USE_OMP_SIMD == 1)
+    #pragma omp parallel for simd schedule(static)
+    #elif (LAL_USE_OMP_SIMD == 1)
+    #pragma omp simd
+    #endif
+    for (int i = 0; i < nlocal; i++) {
+      v[i].x *= f0;
+      v[i].y *= f1;
+      v[i].z *= f2;
+    }
+  } else {
+    #if (LAL_USE_OMP == 1) && (LAL_USE_OMP_SIMD == 1)
+    #pragma omp parallel for simd schedule(static)
+    #elif (LAL_USE_OMP_SIMD == 1)
+    #pragma omp simd
+    #endif
+    for (int i = 0; i < nlocal; i++) {
+      if (mask[i] & groupbit) {
+        v[i].x *= f0;
+        v[i].y *= f1;
+        v[i].z *= f2;
+      }
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   perform half-step update of velocities
+-----------------------------------------------------------------------*/
+
+void FixNHGPU::nve_v()
+{
+  if (_respa_on) { FixNH::nve_v(); return; }
+
+  double * _noalias const v = atom->v[0];
+  const double * _noalias const f = atom->f[0];
+  #if (LAL_USE_OMP == 1) && (LAL_USE_OMP_SIMD == 1)
+  #pragma omp parallel for simd schedule(static)
+  #elif (LAL_USE_OMP_SIMD == 1)
+  #pragma omp simd
+  #endif
+  for (int i = 0; i < _nlocal3; i++)
+    v[i] += _dtfm[i] * f[i];
+}
+
+/* ----------------------------------------------------------------------
+   perform full-step update of positions
+-----------------------------------------------------------------------*/
+
+void FixNHGPU::nve_x()
+{
+  if (_respa_on) { FixNH::nve_x(); return; }
+
+  double * _noalias const x = atom->x[0];
+  double * _noalias const v = atom->v[0];
+
+  // x update by full step only for atoms in group
+
+  if (igroup == 0) {
+    #if (LAL_USE_OMP == 1) && (LAL_USE_OMP_SIMD == 1)
+    #pragma omp parallel for simd schedule(static)
+    #elif (LAL_USE_OMP_SIMD == 1)
+    #pragma omp simd
+    #endif
+    for (int i = 0; i < _nlocal3; i++)
+      x[i] += dtv * v[i];
+  } else {
+    #if (LAL_USE_OMP == 1) && (LAL_USE_OMP_SIMD == 1)
+    #pragma omp parallel for simd schedule(static)
+    #elif (LAL_USE_OMP_SIMD == 1)
+    #pragma omp simd
+    #endif
+    for (int i = 0; i < _nlocal3; i++) {
+      if (_dtfm[i] != 0.0)
+        x[i] += dtv * v[i];
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   perform half-step thermostat scaling of velocities
+-----------------------------------------------------------------------*/
+
+void FixNHGPU::nh_v_temp()
+{
+  if (which == BIAS || _respa_on) {
+    FixNH::nh_v_temp();
+    return;
+  }
+
+  double * _noalias const v = atom->v[0];
+
+  if (igroup == 0) {
+    #if (LAL_USE_OMP == 1) && (LAL_USE_OMP_SIMD == 1)
+    #pragma omp parallel for simd schedule(static)
+    #elif (LAL_USE_OMP_SIMD == 1)
+    #pragma omp simd
+    #endif
+    for (int i = 0; i < _nlocal3; i++)
+        v[i] *= factor_eta;
+  } else {
+    #if (LAL_USE_OMP == 1) && (LAL_USE_OMP_SIMD == 1)
+    #pragma omp parallel for simd schedule(static)
+    #elif (LAL_USE_OMP_SIMD == 1)
+    #pragma omp simd
+    #endif
+    for (int i = 0; i < _nlocal3; i++) {
+      if (_dtfm[i] != 0.0)
+        v[i] *= factor_eta;
+    }
+  }
+}
+
+double FixNHGPU::memory_usage()
+{
+  return FixNH::memory_usage() + _nlocal_max * 3 * sizeof(double);
+}
diff --git a/src/GPU/fix_nh_gpu.h b/src/GPU/fix_nh_gpu.h
new file mode 100644
index 0000000000..edd210e813
--- /dev/null
+++ b/src/GPU/fix_nh_gpu.h
@@ -0,0 +1,164 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: W. Michael Brown (Intel)
+------------------------------------------------------------------------- */
+
+#ifndef LMP_FIX_NH_GPU_H
+#define LMP_FIX_NH_GPU_H
+
+#include "fix_nh.h"
+
+namespace LAMMPS_NS {
+
+class FixNHGPU : public FixNH {
+ public:
+  FixNHGPU(class LAMMPS *, int, char **);
+  virtual ~FixNHGPU();
+  virtual void setup(int vflag);
+  void reset_dt();
+  virtual void final_integrate();
+  virtual double memory_usage();
+
+ protected:
+  double *_dtfm;
+  int _nlocal3, _nlocal_max, _respa_on;
+
+  virtual void remap();
+  virtual void nve_x();
+  virtual void nve_v();
+  virtual void nh_v_press();
+  virtual void nh_v_temp();
+};
+
+}
+
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Target temperature for fix nvt/npt/nph cannot be 0.0
+
+Self-explanatory.
+
+E: Invalid fix nvt/npt/nph command for a 2d simulation
+
+Cannot control z dimension in a 2d model.
+
+E: Fix nvt/npt/nph dilate group ID does not exist
+
+Self-explanatory.
+
+E: Invalid fix nvt/npt/nph command pressure settings
+
+If multiple dimensions are coupled, those dimensions must be
+specified.
+
+E: Cannot use fix nvt/npt/nph on a non-periodic dimension
+
+When specifying a diagonal pressure component, the dimension must be
+periodic.
+
+E: Cannot use fix nvt/npt/nph on a 2nd non-periodic dimension
+
+When specifying an off-diagonal pressure component, the 2nd of the two
+dimensions must be periodic.  E.g. if the xy component is specified,
+then the y dimension must be periodic.
+
+E: Cannot use fix nvt/npt/nph with yz scaling when z is non-periodic dimension
+
+The 2nd dimension in the barostatted tilt factor must be periodic.
+
+E: Cannot use fix nvt/npt/nph with xz scaling when z is non-periodic dimension
+
+The 2nd dimension in the barostatted tilt factor must be periodic.
+
+E: Cannot use fix nvt/npt/nph with xy scaling when y is non-periodic dimension
+
+The 2nd dimension in the barostatted tilt factor must be periodic.
+
+E: Cannot use fix nvt/npt/nph with both yz dynamics and yz scaling
+
+Self-explanatory.
+
+E: Cannot use fix nvt/npt/nph with both xz dynamics and xz scaling
+
+Self-explanatory.
+
+E: Cannot use fix nvt/npt/nph with both xy dynamics and xy scaling
+
+Self-explanatory.
+
+E: Can not specify Pxy/Pxz/Pyz in fix nvt/npt/nph with non-triclinic box
+
+Only triclinic boxes can be used with off-diagonal pressure components.
+See the region prism command for details.
+
+E: Invalid fix nvt/npt/nph pressure settings
+
+Settings for coupled dimensions must be the same.
+
+E: Fix nvt/npt/nph damping parameters must be > 0.0
+
+Self-explanatory.
+
+E: Cannot use fix npt and fix deform on same component of stress tensor
+
+This would be changing the same box dimension twice.
+
+E: Temperature ID for fix nvt/npt does not exist
+
+Self-explanatory.
+
+E: Pressure ID for fix npt/nph does not exist
+
+Self-explanatory.
+
+E: Fix npt/nph has tilted box too far in one step - periodic cell is too far from equilibrium state
+
+Self-explanatory.  The change in the box tilt is too extreme
+on a short timescale.
+
+E: Could not find fix_modify temperature ID
+
+The compute ID for computing temperature does not exist.
+
+E: Fix_modify temperature ID does not compute temperature
+
+The compute ID assigned to the fix must compute temperature.
+
+W: Temperature for fix modify is not for group all
+
+The temperature compute is being used with a pressure calculation
+which does operate on group all, so this may be inconsistent.
+
+E: Pressure ID for fix modify does not exist
+
+Self-explanatory.
+
+E: Could not find fix_modify pressure ID
+
+The compute ID for computing pressure does not exist.
+
+E: Fix_modify pressure ID does not compute pressure
+
+The compute ID assigned to the fix must compute pressure.
+
+*/
diff --git a/src/GPU/fix_npt_gpu.cpp b/src/GPU/fix_npt_gpu.cpp
new file mode 100644
index 0000000000..ce601548d4
--- /dev/null
+++ b/src/GPU/fix_npt_gpu.cpp
@@ -0,0 +1,48 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://lammps.sandia.gov/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "fix_npt_gpu.h"
+
+#include "error.h"
+#include "modify.h"
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+/* ---------------------------------------------------------------------- */
+
+FixNPTGPU::FixNPTGPU(LAMMPS *lmp, int narg, char **arg) :
+  FixNHGPU(lmp, narg, arg)
+{
+  if (!tstat_flag)
+    error->all(FLERR,"Temperature control must be used with fix npt/gpu");
+  if (!pstat_flag)
+    error->all(FLERR,"Pressure control must be used with fix npt/gpu");
+
+  // create a new compute temp style
+  // id = fix-ID + temp
+  // compute group = all since pressure is always global (group all)
+  // and thus its KE/temperature contribution should use group all
+
+  id_temp = utils::strdup(std::string(id)+"_temp");
+  modify->add_compute(fmt::format("{} all temp",id_temp));
+  tcomputeflag = 1;
+
+  // create a new compute pressure style
+  // id = fix-ID + press, compute group = all
+  // pass id_temp as 4th arg to pressure constructor
+
+  id_press = utils::strdup(std::string(id)+"_press");
+  modify->add_compute(std::string(id_press)+" all pressure "+id_temp);
+  pcomputeflag = 1;
+}
diff --git a/src/GPU/fix_npt_gpu.h b/src/GPU/fix_npt_gpu.h
new file mode 100644
index 0000000000..2684935fe5
--- /dev/null
+++ b/src/GPU/fix_npt_gpu.h
@@ -0,0 +1,52 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: W. Michael Brown (Intel)
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+
+FixStyle(npt/gpu,FixNPTGPU)
+
+#else
+
+#ifndef LMP_FIX_NPT_GPU_H
+#define LMP_FIX_NPT_GPU_H
+
+#include "fix_nh_gpu.h"
+
+namespace LAMMPS_NS {
+
+class FixNPTGPU : public FixNHGPU {
+ public:
+  FixNPTGPU(class LAMMPS *, int, char **);
+  ~FixNPTGPU() {}
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Temperature control must be used with fix npt
+
+Self-explanatory.
+
+E: Pressure control must be used with fix npt
+
+Self-explanatory.
+
+*/
diff --git a/src/GPU/fix_nve_asphere_gpu.cpp b/src/GPU/fix_nve_asphere_gpu.cpp
new file mode 100644
index 0000000000..bf6cfda67d
--- /dev/null
+++ b/src/GPU/fix_nve_asphere_gpu.cpp
@@ -0,0 +1,440 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://lammps.sandia.gov/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: W. Michael Brown (Intel)
+------------------------------------------------------------------------- */
+
+#include "fix_nve_asphere_gpu.h"
+
+#include "atom.h"
+#include "atom_vec_ellipsoid.h"
+#include "comm.h"
+#include "error.h"
+#include "force.h"
+#include "gpu_extra.h"
+#include "memory.h"
+#include "neighbor.h"
+#include "update.h"
+#include <cmath>
+#if (LAL_USE_OMP == 1)
+#include <omp.h>
+#endif
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+#define INERTIA 0.2          // moment of inertia prefactor for ellipsoid
+
+#define ME_qnormalize(q)                                                \
+{                                                                       \
+  double norm = 1.0 /                                                   \
+    sqrt(q##_w*q##_w + q##_i*q##_i + q##_j*q##_j + q##_k*q##_k);        \
+  q##_w *= norm;                                                        \
+  q##_i *= norm;                                                        \
+  q##_j *= norm;                                                        \
+  q##_k *= norm;                                                        \
+}
+
+#define ME_mq_to_omega(m, quat, moments_0, moments_1, moments_2, w)     \
+{                                                                       \
+  double wbody_0, wbody_1, wbody_2;                                     \
+  double rot_0, rot_1, rot_2, rot_3, rot_4, rot_5, rot_6, rot_7, rot_8; \
+                                                                        \
+  double w2 = quat##_w * quat##_w;                                      \
+  double i2 = quat##_i * quat##_i;                                      \
+  double j2 = quat##_j * quat##_j;                                      \
+  double k2 = quat##_k * quat##_k;                                      \
+  double twoij = 2.0 * quat##_i * quat##_j;                             \
+  double twoik = 2.0 * quat##_i * quat##_k;                             \
+  double twojk = 2.0 * quat##_j * quat##_k;                             \
+  double twoiw = 2.0 * quat##_i * quat##_w;                             \
+  double twojw = 2.0 * quat##_j * quat##_w;                             \
+  double twokw = 2.0 * quat##_k * quat##_w;                             \
+                                                                        \
+  rot##_0 = w2 + i2 - j2 - k2;                                          \
+  rot##_1 = twoij - twokw;                                              \
+  rot##_2 = twojw + twoik;                                              \
+                                                                        \
+  rot##_3 = twoij + twokw;                                              \
+  rot##_4 = w2 - i2 + j2 - k2;                                          \
+  rot##_5 = twojk - twoiw;                                              \
+                                                                        \
+  rot##_6 = twoik - twojw;                                              \
+  rot##_7 = twojk + twoiw;                                              \
+  rot##_8 = w2 - i2 - j2 + k2;                                          \
+                                                                        \
+  wbody_0 = rot##_0*m##_0 + rot##_3*m##_1 + rot##_6*m##_2;              \
+  wbody_1 = rot##_1*m##_0 + rot##_4*m##_1 + rot##_7*m##_2;              \
+  wbody_2 = rot##_2*m##_0 + rot##_5*m##_1 + rot##_8*m##_2;              \
+                                                                        \
+  wbody_0 *= moments_0;                                                 \
+  wbody_1 *= moments_1;                                                 \
+  wbody_2 *= moments_2;                                                 \
+                                                                        \
+  w##_0 = rot##_0*wbody_0 + rot##_1*wbody_1 + rot##_2*wbody_2;          \
+  w##_1 = rot##_3*wbody_0 + rot##_4*wbody_1 + rot##_5*wbody_2;          \
+  w##_2 = rot##_6*wbody_0 + rot##_7*wbody_1 + rot##_8*wbody_2;          \
+}
+
+#define ME_omega_richardson(dtf,dtq,angmomin,quatin,torque,i0,i1,i2)    \
+{                                                                       \
+  angmomin[0] += dtf * torque[0];                                       \
+  double angmom_0 = angmomin[0];                                        \
+  angmomin[1] += dtf * torque[1];                                       \
+  double angmom_1 = angmomin[1];                                        \
+  angmomin[2] += dtf * torque[2];                                       \
+  double angmom_2 = angmomin[2];                                        \
+                                                                        \
+  double quat_w = quatin[0];                                            \
+  double quat_i = quatin[1];                                            \
+  double quat_j = quatin[2];                                            \
+  double quat_k = quatin[3];                                            \
+                                                                        \
+  double omega_0, omega_1, omega_2;                                     \
+  ME_mq_to_omega(angmom,quat,i0,i1,i2,omega);                           \
+                                                                        \
+  double wq_0, wq_1, wq_2, wq_3;                                        \
+  wq_0 = -omega_0*quat_i - omega_1*quat_j - omega_2*quat_k;             \
+  wq_1 = quat_w*omega_0 + omega_1*quat_k - omega_2*quat_j;              \
+  wq_2 = quat_w*omega_1 + omega_2*quat_i - omega_0*quat_k;              \
+  wq_3 = quat_w*omega_2 + omega_0*quat_j - omega_1*quat_i;              \
+                                                                        \
+  double qfull_w, qfull_i, qfull_j, qfull_k;                            \
+  qfull_w = quat_w + dtq * wq_0;                                        \
+  qfull_i = quat_i + dtq * wq_1;                                        \
+  qfull_j = quat_j + dtq * wq_2;                                        \
+  qfull_k = quat_k + dtq * wq_3;                                        \
+  ME_qnormalize(qfull);                                                 \
+                                                                        \
+  double qhalf_w, qhalf_i, qhalf_j, qhalf_k;                            \
+  qhalf_w = quat_w + 0.5*dtq * wq_0;                                    \
+  qhalf_i = quat_i + 0.5*dtq * wq_1;                                    \
+  qhalf_j = quat_j + 0.5*dtq * wq_2;                                    \
+  qhalf_k = quat_k + 0.5*dtq * wq_3;                                    \
+  ME_qnormalize(qhalf);                                                 \
+                                                                        \
+  ME_mq_to_omega(angmom,qhalf,i0,i1,i2,omega);                          \
+  wq_0 = -omega_0*qhalf_i - omega_1*qhalf_j - omega_2*qhalf_k;          \
+  wq_1 = qhalf_w*omega_0 + omega_1*qhalf_k - omega_2*qhalf_j;           \
+  wq_2 = qhalf_w*omega_1 + omega_2*qhalf_i - omega_0*qhalf_k;           \
+  wq_3 = qhalf_w*omega_2 + omega_0*qhalf_j - omega_1*qhalf_i;           \
+                                                                        \
+  qhalf_w += 0.5*dtq * wq_0;                                            \
+  qhalf_i += 0.5*dtq * wq_1;                                            \
+  qhalf_j += 0.5*dtq * wq_2;                                            \
+  qhalf_k += 0.5*dtq * wq_3;                                            \
+  ME_qnormalize(qhalf);                                                 \
+                                                                        \
+  quat_w = 2.0*qhalf_w - qfull_w;                                       \
+  quat_i = 2.0*qhalf_i - qfull_i;                                       \
+  quat_j = 2.0*qhalf_j - qfull_j;                                       \
+  quat_k = 2.0*qhalf_k - qfull_k;                                       \
+  ME_qnormalize(quat);                                                  \
+                                                                        \
+  quatin[0] = quat_w;                                                   \
+  quatin[1] = quat_i;                                                   \
+  quatin[2] = quat_j;                                                   \
+  quatin[3] = quat_k;                                                   \
+}
+
+/* ---------------------------------------------------------------------- */
+
+FixNVEAsphereGPU::FixNVEAsphereGPU(LAMMPS *lmp, int narg, char **arg) :
+  FixNVE(lmp, narg, arg)
+{
+  _dtfm = 0;
+  _nlocal_max = 0;
+  _inertia0 = 0;
+  _inertia1 = 0;
+  _inertia2 = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixNVEAsphereGPU::init()
+{
+  avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
+  if (!avec)
+    error->all(FLERR,"Compute nve/asphere requires atom style ellipsoid");
+
+  // check that all particles are finite-size ellipsoids
+  // no point particles allowed, spherical is OK
+
+  int *ellipsoid = atom->ellipsoid;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+
+  for (int i = 0; i < nlocal; i++)
+    if (mask[i] & groupbit)
+      if (ellipsoid[i] < 0)
+        error->one(FLERR,"Fix nve/asphere requires extended particles");
+
+  FixNVE::init();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixNVEAsphereGPU::setup(int vflag)
+{
+  FixNVE::setup(vflag);
+  reset_dt();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixNVEAsphereGPU::initial_integrate(int /*vflag*/)
+{
+  AtomVecEllipsoid::Bonus *bonus = avec->bonus;
+  int *ellipsoid = atom->ellipsoid;
+  double * _noalias const x = atom->x[0];
+  double * _noalias const v = atom->v[0];
+  const double * _noalias const f = atom->f[0];
+  int *mask = atom->mask;
+
+  double **angmom = atom->angmom;
+  double **torque = atom->torque;
+  int nlocal = atom->nlocal;
+  if (igroup == atom->firstgroup) nlocal = atom->nfirst;
+
+  // set timestep here since dt may have changed or come via rRESPA
+
+  dtq = 0.5 * dtv;
+
+  #if (LAL_USE_OMP == 1)
+  #pragma omp parallel
+  #endif
+  {
+    #if (LAL_USE_OMP == 1)
+    const int nthreads = comm->nthreads;
+    const int tid = omp_get_thread_num();
+    const int idelta = nlocal / nthreads + 1;
+    const int ifrom = tid * idelta;
+    const int ito = MIN(ifrom + idelta, nlocal);
+    const int ifrom3 = ifrom * 3;
+    const int ito3 = ito * 3;
+    #else
+    const int tid = 0;
+    const int ifrom = 0;
+    const int ifrom3 = 0;
+    const int ito = nlocal;
+    const int ito3 = nlocal * 3;
+    #endif
+
+    #if (LAL_USE_OMP_SIMD == 1)
+    #pragma omp simd
+    #endif
+    for (int i = ifrom3; i < ito3; i++) {
+      v[i] += _dtfm[i] * f[i];
+      x[i] += dtv * v[i];
+    }
+
+    // update angular momentum by 1/2 step
+    if (igroup == 0) {
+      #if (LAL_USE_OMP_SIMD == 1)
+        // Workaround for compiler bug
+        #ifdef __INTEL_COMPILER
+        #pragma simd
+        #else
+        #pragma omp simd
+        #endif
+      #endif
+      for (int i = ifrom; i < ito; i++) {
+        double *quat = bonus[ellipsoid[i]].quat;
+        ME_omega_richardson(dtf, dtq, angmom[i], quat, torque[i], _inertia0[i],
+                            _inertia1[i], _inertia2[i]);
+      }
+    } else {
+      #if (LAL_USE_OMP_SIMD == 1)
+        // Workaround for compiler bug
+        #ifdef __INTEL_COMPILER
+        #pragma simd
+        #else
+        #pragma omp simd
+        #endif
+      #endif
+      for (int i = ifrom; i < ito; i++) {
+        if (mask[i] & groupbit) {
+          double *quat = bonus[ellipsoid[i]].quat;
+          ME_omega_richardson(dtf, dtq, angmom[i], quat, torque[i],
+                              _inertia0[i], _inertia1[i], _inertia2[i]);
+        }
+      }
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixNVEAsphereGPU::final_integrate()
+{
+  double * _noalias const v = atom->v[0];
+  const double * _noalias const f = atom->f[0];
+  double * _noalias const angmom = atom->angmom[0];
+  const double * _noalias const torque = atom->torque[0];
+
+  const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst :
+    atom->nlocal;
+
+  if (neighbor->ago == 0) {
+    if (nlocal > _nlocal_max) {
+      if (_nlocal_max) {
+        memory->destroy(_dtfm);
+        memory->destroy(_inertia0);
+        memory->destroy(_inertia1);
+        memory->destroy(_inertia2);
+      }
+      _nlocal_max = static_cast<int>(1.20 * nlocal);
+      memory->create(_dtfm, _nlocal_max * 3, "fix_nve_gpu:dtfm");
+      memory->create(_inertia0, _nlocal_max * 3, "fix_nve_gpu:inertia0");
+      memory->create(_inertia1, _nlocal_max * 3, "fix_nve_gpu:inertia1");
+      memory->create(_inertia2, _nlocal_max * 3, "fix_nve_gpu:inertia2");
+    }
+  }
+
+  #if (LAL_USE_OMP == 1)
+  #pragma omp parallel
+  #endif
+  {
+    #if (LAL_USE_OMP == 1)
+    const int nthreads = comm->nthreads;
+    const int tid = omp_get_thread_num();
+    const int idelta = nlocal / nthreads + 1;
+    const int ifrom = tid * idelta;
+    const int ito = MIN(ifrom + idelta, nlocal);
+    const int ifrom3 = ifrom * 3;
+    const int ito3 = ito * 3;
+    #else
+    const int tid = 0;
+    const int ifrom = 0;
+    const int ifrom3 = 0;
+    const int ito = nlocal;
+    const int ito3 = nlocal * 3;
+    #endif
+
+    double dtfo;
+    if (neighbor->ago == 0) dtfo = reset_dt_omp(ifrom, ito, tid);
+    else dtfo = dtf;
+
+    #if (LAL_USE_OMP_SIMD == 1)
+    #pragma omp simd
+    #endif
+    for (int i = ifrom3; i < ito3; i++) {
+      v[i] += _dtfm[i] * f[i];
+      angmom[i] += dtfo * torque[i];
+    }
+  }
+}
+
+void FixNVEAsphereGPU::reset_dt() {
+  const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst :
+    atom->nlocal;
+
+  if (nlocal > _nlocal_max) {
+    if (_nlocal_max) {
+      memory->destroy(_dtfm);
+      memory->destroy(_inertia0);
+      memory->destroy(_inertia1);
+      memory->destroy(_inertia2);
+    }
+    _nlocal_max = static_cast<int>(1.20 * nlocal);
+    memory->create(_dtfm, _nlocal_max * 3, "fix_nve_gpu:dtfm");
+    memory->create(_inertia0, _nlocal_max * 3, "fix_nve_gpu:inertia0");
+    memory->create(_inertia1, _nlocal_max * 3, "fix_nve_gpu:inertia1");
+    memory->create(_inertia2, _nlocal_max * 3, "fix_nve_gpu:inertia2");
+  }
+
+  #if (LAL_USE_OMP == 1)
+  #pragma omp parallel
+  #endif
+  {
+    #if (LAL_USE_OMP == 1)
+    const int nthreads = comm->nthreads;
+    const int tid = omp_get_thread_num();
+    const int idelta = nlocal / nthreads + 1;
+    const int ifrom = tid * idelta;
+    const int ito = MIN(ifrom + idelta, nlocal);
+    #else
+    const int tid = 0;
+    const int ifrom = 0;
+    const int ito = nlocal;
+    #endif
+    reset_dt_omp(ifrom, ito, tid);
+  }
+}
+
+double FixNVEAsphereGPU::reset_dt_omp(const int ifrom, const int ito,
+                                      const int tid) {
+  AtomVecEllipsoid::Bonus *bonus = avec->bonus;
+  int *ellipsoid = atom->ellipsoid;
+  const int * const mask = atom->mask;
+
+  const double dtfo = 0.5 * update->dt * force->ftm2v;
+  if (tid == 0) {
+    dtv = update->dt;
+    dtf = dtfo;
+  }
+
+  if (igroup == 0) {
+    const double * const rmass = atom->rmass;
+    int n = ifrom * 3;
+    for (int i = ifrom; i < ito; i++) {
+      const double dtfir = dtfo / rmass[i];
+      _dtfm[n++] = dtfir;
+      _dtfm[n++] = dtfir;
+      _dtfm[n++] = dtfir;
+      double *shape = bonus[ellipsoid[i]].shape;
+      double idot = INERTIA*rmass[i] * (shape[1]*shape[1]+shape[2]*shape[2]);
+      if (idot != 0.0) idot = 1.0 / idot;
+      _inertia0[i] = idot;
+      idot = INERTIA*rmass[i] * (shape[0]*shape[0]+shape[2]*shape[2]);
+      if (idot != 0.0) idot = 1.0 / idot;
+      _inertia1[i] = idot;
+      idot = INERTIA*rmass[i] * (shape[0]*shape[0]+shape[1]*shape[1]);
+      if (idot != 0.0) idot = 1.0 / idot;
+      _inertia2[i] = idot;
+    }
+  } else {
+    const double * const rmass = atom->rmass;
+    int n = ifrom * 3;
+    for (int i = ifrom; i < ito; i++) {
+      if (mask[i] & groupbit) {
+        const double dtfir = dtfo / rmass[i];
+        _dtfm[n++] = dtfir;
+        _dtfm[n++] = dtfir;
+        _dtfm[n++] = dtfir;
+        double *shape = bonus[ellipsoid[i]].shape;
+        double idot = INERTIA*rmass[i] * (shape[1]*shape[1]+shape[2]*shape[2]);
+        if (idot != 0.0) idot = 1.0 / idot;
+        _inertia0[i] = idot;
+        idot = INERTIA*rmass[i] * (shape[0]*shape[0]+shape[2]*shape[2]);
+        if (idot != 0.0) idot = 1.0 / idot;
+        _inertia1[i] = idot;
+        idot = INERTIA*rmass[i] * (shape[0]*shape[0]+shape[1]*shape[1]);
+        if (idot != 0.0) idot = 1.0 / idot;
+        _inertia2[i] = idot;
+      } else {
+        _dtfm[n++] = 0.0;
+        _dtfm[n++] = 0.0;
+        _dtfm[n++] = 0.0;
+      }
+    }
+  }
+  return dtfo;
+}
+
+double FixNVEAsphereGPU::memory_usage()
+{
+  return FixNVE::memory_usage() + _nlocal_max * 12 * sizeof(double);
+}
+
diff --git a/src/GPU/fix_nve_asphere_gpu.h b/src/GPU/fix_nve_asphere_gpu.h
new file mode 100644
index 0000000000..3c67e0e024
--- /dev/null
+++ b/src/GPU/fix_nve_asphere_gpu.h
@@ -0,0 +1,63 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: W. Michael Brown (Intel)
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+
+FixStyle(nve/asphere/gpu,FixNVEAsphereGPU)
+
+#else
+
+#ifndef LMP_FIX_NVE_ASPHERE_GPU_H
+#define LMP_FIX_NVE_ASPHERE_GPU_H
+
+#include "fix_nve.h"
+
+namespace LAMMPS_NS {
+
+class FixNVEAsphereGPU : public FixNVE {
+ public:
+  FixNVEAsphereGPU(class LAMMPS *, int, char **);
+  void init();
+  void setup(int vflag);
+  void initial_integrate(int);
+  void final_integrate();
+  void reset_dt();
+  virtual double memory_usage();
+
+ private:
+  double reset_dt_omp(const int, const int, const int);
+  double *_dtfm, *_inertia0, *_inertia1, *_inertia2;
+  int _nlocal_max;
+  double dtq;
+  class AtomVecEllipsoid *avec;
+};
+
+}
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Compute nve/asphere requires atom style ellipsoid
+
+Self-explanatory.
+
+E: Fix nve/asphere requires extended particles
+
+This fix can only be used for particles with a shape setting.
+
+*/
diff --git a/src/GPU/fix_nve_gpu.cpp b/src/GPU/fix_nve_gpu.cpp
new file mode 100644
index 0000000000..9c6705deac
--- /dev/null
+++ b/src/GPU/fix_nve_gpu.cpp
@@ -0,0 +1,291 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://lammps.sandia.gov/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: W. Michael Brown (Intel)
+------------------------------------------------------------------------- */
+
+#include "fix_nve_gpu.h"
+#include <cstring>
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "gpu_extra.h"
+#include "memory.h"
+#include "neighbor.h"
+#include "update.h"
+#if (LAL_USE_OMP == 1)
+#include <omp.h>
+#endif
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+/* ---------------------------------------------------------------------- */
+
+FixNVEGPU::FixNVEGPU(LAMMPS *lmp, int narg, char **arg) :
+  FixNVE(lmp, narg, arg)
+{
+  _dtfm = 0;
+  _nlocal_max = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+FixNVEGPU::~FixNVEGPU()
+{
+  memory->destroy(_dtfm);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixNVEGPU::setup(int vflag)
+{
+  FixNVE::setup(vflag);
+  if (utils::strmatch(update->integrate_style,"^respa"))
+    _respa_on = 1;
+  else
+    _respa_on = 0;
+  if (atom->ntypes > 1) reset_dt();
+}
+
+/* ----------------------------------------------------------------------
+   allow for both per-type and per-atom mass
+------------------------------------------------------------------------- */
+
+void FixNVEGPU::initial_integrate(int vflag)
+{
+  if (_respa_on) { FixNVE::initial_integrate(vflag); return; }
+
+  // update v and x of atoms in group
+
+  double * _noalias const x = atom->x[0];
+  double * _noalias const v = atom->v[0];
+  const double * _noalias const f = atom->f[0];
+  const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst :
+    atom->nlocal;
+  const int nlocal3 = nlocal * 3;
+
+  #if (LAL_USE_OMP == 1)
+  #pragma omp parallel
+  #endif
+  {
+    #if (LAL_USE_OMP == 1)
+    const int nthreads = comm->nthreads;
+    const int idelta = nlocal3 / nthreads + 1;
+    const int ifrom3 = omp_get_thread_num() * idelta;
+    const int ito3 = MIN(ifrom3 + idelta, nlocal3);
+    #else
+    const int ifrom3 = 0;
+    const int ito3 = nlocal3;
+    #endif
+    if (igroup == 0 && atom->ntypes == 1 && !atom->rmass) {
+      const double dtfm = dtf / atom->mass[1];
+      #if (LAL_USE_OMP_SIMD == 1)
+      #pragma omp simd
+      #endif
+      for (int i = ifrom3; i < ito3; i++) {
+        v[i] += dtfm * f[i];
+        x[i] += dtv * v[i];
+      }
+    } else if (igroup == 0) {
+      #if (LAL_USE_OMP_SIMD == 1)
+      #pragma omp simd
+      #endif
+      for (int i = ifrom3; i < ito3; i++) {
+        v[i] += _dtfm[i] * f[i];
+        x[i] += dtv * v[i];
+      }
+    } else {
+      #if (LAL_USE_OMP_SIMD == 1)
+      #pragma omp simd
+      #endif
+      for (int i = ifrom3; i < ito3; i++) {
+        if (_dtfm[i] != 0.0) {
+          v[i] += _dtfm[i] * f[i];
+          x[i] += dtv * v[i];
+        }
+      }
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixNVEGPU::final_integrate()
+{
+  if (_respa_on) { FixNVE::final_integrate(); return; }
+  // update v of atoms in group
+  double * _noalias const v = atom->v[0];
+  const double * _noalias const f = atom->f[0];
+  const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst :
+    atom->nlocal;
+
+  if (neighbor->ago == 0) {
+    if (igroup != 0 || atom->ntypes != 1 || atom->rmass) {
+      if (nlocal > _nlocal_max) {
+        if (_nlocal_max) memory->destroy(_dtfm);
+        _nlocal_max = static_cast<int>(1.20 * nlocal);
+        memory->create(_dtfm, _nlocal_max * 3, "fix_nve_gpu:dtfm");
+      }
+    }
+  }
+
+  #if (LAL_USE_OMP == 1)
+  #pragma omp parallel
+  #endif
+  {
+    #if (LAL_USE_OMP == 1)
+    const int nthreads = comm->nthreads;
+    const int tid = omp_get_thread_num();
+    const int idelta = nlocal / nthreads + 1;
+    const int ifrom = tid * idelta;
+    const int ito = MIN(ifrom + idelta, nlocal);
+    const int ifrom3 = ifrom * 3;
+    const int ito3 = ito * 3;
+    #else
+    const int tid = 0;
+    const int ifrom = 0;
+    const int ifrom3 = 0;
+    const int ito = nlocal;
+    const int ito3 = nlocal * 3;
+    #endif
+    if (igroup == 0 && atom->ntypes == 1 && !atom->rmass) {
+      const double dtfm = dtf / atom->mass[1];
+      #if (LAL_USE_OMP_SIMD == 1)
+      #pragma omp simd
+      #endif
+      for (int i = ifrom3; i < ito3; i++)
+        v[i] += dtfm * f[i];
+    } else if (igroup == 0) {
+      if (neighbor->ago == 0) reset_dt_omp(ifrom,ito,tid);
+      #if (LAL_USE_OMP_SIMD == 1)
+      #pragma omp simd
+      #endif
+      for (int i = ifrom3; i < ito3; i++)
+        v[i] += _dtfm[i] * f[i];
+    } else {
+      if (neighbor->ago == 0) reset_dt_omp(ifrom,ito,tid);
+      #if (LAL_USE_OMP_SIMD == 1)
+      #pragma omp simd
+      #endif
+      for (int i = ifrom3; i < ito3; i++)
+        v[i] += _dtfm[i] * f[i];
+    }
+  }
+}
+
+void FixNVEGPU::reset_dt() {
+  if (_respa_on) { FixNVE::reset_dt(); return; }
+  if (igroup == 0 && atom->ntypes == 1 && !atom->rmass) {
+    dtv = update->dt;
+    dtf = 0.5 * update->dt * force->ftm2v;
+  } else {
+    const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst :
+      atom->nlocal;
+    if (nlocal > _nlocal_max) {
+      if (_nlocal_max) memory->destroy(_dtfm);
+      _nlocal_max = static_cast<int>(1.20 * nlocal);
+      memory->create(_dtfm, _nlocal_max * 3, "fix_nve_gpu:dtfm");
+    }
+
+    #if (LAL_USE_OMP == 1)
+    #pragma omp parallel
+    #endif
+    {
+      #if (LAL_USE_OMP == 1)
+      const int nthreads = comm->nthreads;
+      const int tid = omp_get_thread_num();
+      const int idelta = nlocal / nthreads + 1;
+      const int ifrom = tid * idelta;
+      const int ito = MIN(ifrom + idelta, nlocal);
+      #else
+      const int tid = 0;
+      const int ifrom = 0;
+      const int ito = nlocal;
+      #endif
+
+      reset_dt_omp(ifrom, ito, tid);
+    }
+  }
+}
+
+void FixNVEGPU::reset_dt_omp(const int ifrom, const int ito, const int tid) {
+  const double dtfo = 0.5 * update->dt * force->ftm2v;
+  if (tid == 0) {
+    dtv = update->dt;
+    dtf = dtfo;
+  }
+
+  const int * const mask = atom->mask;
+  if (igroup == 0) {
+    if (atom->rmass) {
+      const double * const rmass = atom->rmass;
+      int n = ifrom * 3;
+      for (int i = ifrom; i < ito; i++) {
+        const double dtfir = dtfo / rmass[i];
+        _dtfm[n++] = dtfir;
+        _dtfm[n++] = dtfir;
+        _dtfm[n++] = dtfir;
+      }
+    } else {
+      const double * const mass = atom->mass;
+      const int * const type = atom->type;
+      int n = ifrom * 3;
+      for (int i = ifrom; i < ito; i++) {
+        const double dtfim = dtfo / mass[type[i]];
+        _dtfm[n++] = dtfim;
+        _dtfm[n++] = dtfim;
+        _dtfm[n++] = dtfim;
+      }
+    }
+  } else {
+    if (atom->rmass) {
+      const double * const rmass = atom->rmass;
+      int n = ifrom * 3;
+      for (int i = ifrom; i < ito; i++)
+        if (mask[i] & groupbit) {
+          const double dtfir = dtfo / rmass[i];
+          _dtfm[n++] = dtfir;
+          _dtfm[n++] = dtfir;
+          _dtfm[n++] = dtfir;
+        } else {
+          _dtfm[n++] = 0.0;
+          _dtfm[n++] = 0.0;
+          _dtfm[n++] = 0.0;
+        }
+    } else {
+      const double * const mass = atom->mass;
+      const int * const type = atom->type;
+      int n = ifrom * 3;
+      for (int i = ifrom; i < ito; i++)
+        if (mask[i] & groupbit) {
+          const double dtfim = dtfo / mass[type[i]];
+          _dtfm[n++] = dtfim;
+          _dtfm[n++] = dtfim;
+          _dtfm[n++] = dtfim;
+        } else {
+          _dtfm[n++] = 0.0;
+          _dtfm[n++] = 0.0;
+          _dtfm[n++] = 0.0;
+        }
+    }
+  }
+}
+
+double FixNVEGPU::memory_usage()
+{
+  const int nlocal = (igroup == atom->firstgroup) ? atom->nfirst :
+    atom->nlocal;
+  return FixNVE::memory_usage() + nlocal * 3 * sizeof(double);
+}
diff --git a/src/GPU/fix_nve_gpu.h b/src/GPU/fix_nve_gpu.h
new file mode 100644
index 0000000000..1042d4eadd
--- /dev/null
+++ b/src/GPU/fix_nve_gpu.h
@@ -0,0 +1,60 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: W. Michael Brown (Intel)
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+
+FixStyle(nve/gpu,FixNVEGPU)
+
+#else
+
+#ifndef LMP_FIX_NVE_GPU_H
+#define LMP_FIX_NVE_GPU_H
+
+#include "fix_nve.h"
+
+namespace LAMMPS_NS {
+
+class FixNVEGPU : public FixNVE {
+ public:
+  FixNVEGPU(class LAMMPS *, int, char **);
+  virtual ~FixNVEGPU();
+  virtual void setup(int);
+  virtual void initial_integrate(int);
+  virtual void final_integrate();
+  virtual void reset_dt();
+  virtual double memory_usage();
+
+ protected:
+  void reset_dt_omp(const int, const int, const int);
+  double *_dtfm;
+  int _nlocal_max, _respa_on;
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+*/
diff --git a/src/GPU/fix_nvt_gpu.cpp b/src/GPU/fix_nvt_gpu.cpp
new file mode 100644
index 0000000000..191039e343
--- /dev/null
+++ b/src/GPU/fix_nvt_gpu.cpp
@@ -0,0 +1,41 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://lammps.sandia.gov/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "fix_nvt_gpu.h"
+
+#include "error.h"
+#include "group.h"
+#include "modify.h"
+
+#include <cstring>
+
+using namespace LAMMPS_NS;
+using namespace FixConst;
+
+/* ---------------------------------------------------------------------- */
+
+FixNVTGPU::FixNVTGPU(LAMMPS *lmp, int narg, char **arg) :
+  FixNHGPU(lmp, narg, arg)
+{
+  if (!tstat_flag)
+    error->all(FLERR,"Temperature control must be used with fix nvt/gpu");
+  if (pstat_flag)
+    error->all(FLERR,"Pressure control can not be used with fix nvt/gpu");
+
+  // create a new compute temp style
+  // id = fix-ID + temp
+
+  id_temp = utils::strdup(std::string(id) + "_temp");
+  modify->add_compute(fmt::format("{} {} temp",id_temp,group->names[igroup]));
+  tcomputeflag = 1;
+}
diff --git a/src/GPU/fix_nvt_gpu.h b/src/GPU/fix_nvt_gpu.h
new file mode 100644
index 0000000000..7ccba97040
--- /dev/null
+++ b/src/GPU/fix_nvt_gpu.h
@@ -0,0 +1,52 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: W. Michael Brown (Intel)
+------------------------------------------------------------------------- */
+
+#ifdef FIX_CLASS
+
+FixStyle(nvt/gpu,FixNVTGPU)
+
+#else
+
+#ifndef LMP_FIX_NVT_GPU_H
+#define LMP_FIX_NVT_GPU_H
+
+#include "fix_nh_gpu.h"
+
+namespace LAMMPS_NS {
+
+class FixNVTGPU : public FixNHGPU {
+ public:
+  FixNVTGPU(class LAMMPS *, int, char **);
+  ~FixNVTGPU() {}
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Temperature control must be used with fix nvt
+
+Self-explanatory.
+
+E: Pressure control can not be used with fix nvt
+
+Self-explanatory.
+
+*/
diff --git a/src/GPU/gpu_extra.h b/src/GPU/gpu_extra.h
index 115e1f0574..1a957c9aef 100644
--- a/src/GPU/gpu_extra.h
+++ b/src/GPU/gpu_extra.h
@@ -21,6 +21,29 @@
 #include "modify.h"
 #include "error.h"
 
+// ---------------------- OPENMP PREPROCESSOR STUFF ------------------
+#if defined(_OPENMP)
+  #if !defined(LAL_USE_OMP)
+  #define LAL_USE_OMP 1
+  #endif
+
+  #if !defined(LAL_USE_OMP_SIMD)
+    #if (_OPENMP >= 201307)
+    #define LAL_USE_OMP_SIMD 1
+    #else
+    #define LAL_USE_OMP_SIMD 0
+    #endif
+  #endif
+#else
+  #if !defined(LAL_USE_OMP)
+  #define LAL_USE_OMP 0
+  #endif
+
+  #if !defined(LAL_USE_OMP_SIMD)
+  #define LAL_USE_OMP_SIMD 0
+  #endif
+#endif
+
 namespace GPU_EXTRA {
 
   inline void check_flag(int error_flag, LAMMPS_NS::Error *error,
@@ -61,6 +84,12 @@ namespace GPU_EXTRA {
       else if (all_success == -12)
         error->all(FLERR,
                    "Invalid OpenCL platform ID.");
+      else if (all_success == -13)
+        error->all(FLERR,
+                   "Invalid device configuration.");
+      else if (all_success == -15)
+        error->all(FLERR,
+                   "P3M built for FP64 and GPU device is FP32 only.");
       else
         error->all(FLERR,"Unknown error in GPU library");
     }
@@ -127,12 +156,22 @@ greater than 4 for NVIDIA GPUs.
 E: Invalid custom OpenCL parameter string.
 
 There are not enough or too many parameters in the custom string for package
-GPU.
+GPU or the parameters do not meet required restrictions.
 
 E: Unknown error in GPU library
 
 Self-explanatory.
 
+E: Invalid device configuration.
+
+The specified GPU or accelerator does not support the specified device
+configuration. Check the output of ocl_get_devices or nvd_get_devices to
+verify the correct device IDs for the GPU package.
+
+E: P3M built for FP64 and GPU device is FP32 only
+
+Either turn off GPU acceleration for PPPM or build LAMMPS with -DFFT_SINGLE
+
 W: Increasing communication cutoff for GPU style
 
 The pair style has increased the communication cutoff to be consistent with
diff --git a/src/GPU/pair_beck_gpu.cpp b/src/GPU/pair_beck_gpu.cpp
index 38cc593076..463123b0a3 100644
--- a/src/GPU/pair_beck_gpu.cpp
+++ b/src/GPU/pair_beck_gpu.cpp
@@ -48,9 +48,9 @@ int beck_gpu_init(const int ntypes, double **cutsq, double **host_aa,
                   const int nall, const int max_nbors, const int maxspecial,
                   const double cell_size, int &gpu_mode, FILE *screen);
 void beck_gpu_clear();
-int ** beck_gpu_compute_n(const int ago, const int inum,
-                          const int nall, double **host_x, int *host_type,
-                          double *sublo, double *subhi, tagint *tag, int **nspecial,
+int ** beck_gpu_compute_n(const int ago, const int inum, const int nall,
+                          double **host_x, int *host_type, double *sublo,
+                          double *subhi, tagint *tag, int **nspecial,
                           tagint **special, const bool eflag, const bool vflag,
                           const bool eatom, const bool vatom, int &host_start,
                           int **ilist, int **jnum,
@@ -158,11 +158,12 @@ void PairBeckGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = beck_gpu_init(atom->ntypes+1, cutsq, aa, alpha, beta,
                               AA, BB, force->special_lj, atom->nlocal,
-                              atom->nlocal+atom->nghost, 300, maxspecial,
+                              atom->nlocal+atom->nghost, mnf, maxspecial,
                               cell_size, gpu_mode, screen);
   GPU_EXTRA::check_flag(success,error,world);
 
diff --git a/src/GPU/pair_born_coul_long_cs_gpu.cpp b/src/GPU/pair_born_coul_long_cs_gpu.cpp
index b65b662496..95c3df7b09 100644
--- a/src/GPU/pair_born_coul_long_cs_gpu.cpp
+++ b/src/GPU/pair_born_coul_long_cs_gpu.cpp
@@ -57,15 +57,15 @@ using namespace MathConst;
 // External functions from cuda library for atom decomposition
 
 int bornclcs_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv,
-                    double **host_born1, double **host_born2,
-                    double **host_born3, double **host_a,
-                    double **host_c, double **host_d,
-                    double **sigma, double **offset, double *special_lj,
-                    const int inum, const int nall, const int max_nbors,
-                    const int maxspecial, const double cell_size,
-                    int &gpu_mode, FILE *screen, double **host_cut_ljsq,
-                    double host_cut_coulsq, double *host_special_coul,
-                    const double qqrd2e, const double g_ewald);
+                      double **host_born1, double **host_born2,
+                      double **host_born3, double **host_a,
+                      double **host_c, double **host_d,
+                      double **sigma, double **offset, double *special_lj,
+                      const int inum, const int nall, const int max_nbors,
+                      const int maxspecial, const double cell_size,
+                      int &gpu_mode, FILE *screen, double **host_cut_ljsq,
+                      double host_cut_coulsq, double *host_special_coul,
+                      const double qqrd2e, const double g_ewald);
 void bornclcs_gpu_clear();
 int** bornclcs_gpu_compute_n(const int ago, const int inum_full, const int nall,
                            double **host_x, int *host_type, double *sublo,
@@ -194,12 +194,13 @@ void PairBornCoulLongCSGPU::init_style()
   g_ewald = force->kspace->g_ewald;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = bornclcs_gpu_init(atom->ntypes+1, cutsq,  rhoinv,
                                 born1, born2, born3, a, c, d, sigma,
                                 offset, force->special_lj, atom->nlocal,
-                                  atom->nlocal+atom->nghost, 300, maxspecial,
+                                  atom->nlocal+atom->nghost, mnf, maxspecial,
                                    cell_size, gpu_mode, screen, cut_ljsq,
                                 cut_coulsq, force->special_coul,
                                 force->qqrd2e, g_ewald);
diff --git a/src/GPU/pair_born_coul_long_gpu.cpp b/src/GPU/pair_born_coul_long_gpu.cpp
index 0a359f66cc..dbd55ef041 100644
--- a/src/GPU/pair_born_coul_long_gpu.cpp
+++ b/src/GPU/pair_born_coul_long_gpu.cpp
@@ -193,12 +193,13 @@ void PairBornCoulLongGPU::init_style()
   if (ncoultablebits) init_tables(cut_coul,cut_respa);
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = borncl_gpu_init(atom->ntypes+1, cutsq,  rhoinv,
                                 born1, born2, born3, a, c, d, sigma,
                                 offset, force->special_lj, atom->nlocal,
-                                  atom->nlocal+atom->nghost, 300, maxspecial,
+                                  atom->nlocal+atom->nghost, mnf, maxspecial,
                                    cell_size, gpu_mode, screen, cut_ljsq,
                                 cut_coulsq, force->special_coul,
                                 force->qqrd2e, g_ewald);
diff --git a/src/GPU/pair_born_coul_wolf_cs_gpu.cpp b/src/GPU/pair_born_coul_wolf_cs_gpu.cpp
index 7aba6e059b..9663c4be51 100644
--- a/src/GPU/pair_born_coul_wolf_cs_gpu.cpp
+++ b/src/GPU/pair_born_coul_wolf_cs_gpu.cpp
@@ -45,24 +45,26 @@ using namespace MathConst;
 // External functions from cuda library for atom decomposition
 
 int borncwcs_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv,
-                    double **host_born1, double **host_born2,
-                    double **host_born3, double **host_a, double **host_c,
-                    double **host_d, double **sigma, double **offset,
-                    double *special_lj, const int inum,
-                    const int nall, const int max_nbors, const int maxspecial,
-                    const double cell_size, int &gpu_mode, FILE *screen,
-                    double **host_cut_ljsq, double host_cut_coulsq,
-                    double *host_special_coul, const double qqrd2e,
-                    const double alf, const double e_shift, const double f_shift);
+                      double **host_born1, double **host_born2,
+                      double **host_born3, double **host_a, double **host_c,
+                      double **host_d, double **sigma, double **offset,
+                      double *special_lj, const int inum, const int nall,
+                      const int max_nbors, const int maxspecial,
+                      const double cell_size, int &gpu_mode, FILE *screen,
+                      double **host_cut_ljsq, double host_cut_coulsq,
+                      double *host_special_coul, const double qqrd2e,
+                      const double alf, const double e_shift,
+                      const double f_shift);
 void borncwcs_gpu_clear();
-int ** borncwcs_gpu_compute_n(const int ago, const int inum_full, const int nall,
-                            double **host_x, int *host_type, double *sublo,
-                            double *subhi, tagint *tag, int **nspecial,
-                            tagint **special, const bool eflag, const bool vflag,
-                            const bool eatom, const bool vatom, int &host_start,
-                            int **ilist, int **jnum, const double cpu_time,
-                            bool &success, double *host_q, double *boxlo,
-                            double *prd);
+int ** borncwcs_gpu_compute_n(const int ago, const int inum_full,
+                              const int nall, double **host_x, int *host_type,
+                              double *sublo, double *subhi, tagint *tag,
+                              int **nspecial, tagint **special,
+                              const bool eflag, const bool vflag,
+                              const bool eatom, const bool vatom,
+                              int &host_start, int **ilist, int **jnum,
+                              const double cpu_time, bool &success,
+                              double *host_q, double *boxlo, double *prd);
 void borncwcs_gpu_compute(const int ago, const int inum_full, const int nall,
                         double **host_x, int *host_type, int *ilist, int *numj,
                         int **firstneigh, const bool eflag, const bool vflag,
@@ -177,12 +179,13 @@ void PairBornCoulWolfCSGPU::init_style()
     cut_coul;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = borncwcs_gpu_init(atom->ntypes+1, cutsq, rhoinv,
                                 born1, born2, born3, a, c, d, sigma, offset,
                                 force->special_lj, atom->nlocal,
-                                atom->nlocal+atom->nghost, 300, maxspecial,
+                                atom->nlocal+atom->nghost, mnf, maxspecial,
                                 cell_size, gpu_mode, screen, cut_ljsq,
                                 cut_coulsq, force->special_coul, force->qqrd2e,
                                 alf, e_shift, f_shift);
diff --git a/src/GPU/pair_born_coul_wolf_gpu.cpp b/src/GPU/pair_born_coul_wolf_gpu.cpp
index ee6fcf3cea..8db3761f1f 100644
--- a/src/GPU/pair_born_coul_wolf_gpu.cpp
+++ b/src/GPU/pair_born_coul_wolf_gpu.cpp
@@ -51,13 +51,15 @@ int borncw_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv,
                     const double cell_size, int &gpu_mode, FILE *screen,
                     double **host_cut_ljsq, double host_cut_coulsq,
                     double *host_special_coul, const double qqrd2e,
-                    const double alf, const double e_shift, const double f_shift);
+                    const double alf, const double e_shift,
+                    const double f_shift);
 void borncw_gpu_clear();
 int ** borncw_gpu_compute_n(const int ago, const int inum_full, const int nall,
                             double **host_x, int *host_type, double *sublo,
                             double *subhi, tagint *tag, int **nspecial,
-                            tagint **special, const bool eflag, const bool vflag,
-                            const bool eatom, const bool vatom, int &host_start,
+                            tagint **special, const bool eflag,
+                            const bool vflag, const bool eatom,
+                            const bool vatom, int &host_start,
                             int **ilist, int **jnum, const double cpu_time,
                             bool &success, double *host_q, double *boxlo,
                             double *prd);
@@ -175,12 +177,13 @@ void PairBornCoulWolfGPU::init_style()
     cut_coul;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = borncw_gpu_init(atom->ntypes+1, cutsq, rhoinv,
                                 born1, born2, born3, a, c, d, sigma, offset,
                                 force->special_lj, atom->nlocal,
-                                atom->nlocal+atom->nghost, 300, maxspecial,
+                                atom->nlocal+atom->nghost, mnf, maxspecial,
                                 cell_size, gpu_mode, screen, cut_ljsq,
                                 cut_coulsq, force->special_coul, force->qqrd2e,
                                 alf, e_shift, f_shift);
diff --git a/src/GPU/pair_born_gpu.cpp b/src/GPU/pair_born_gpu.cpp
index 84ed4cfc04..3454adda18 100644
--- a/src/GPU/pair_born_gpu.cpp
+++ b/src/GPU/pair_born_gpu.cpp
@@ -48,13 +48,13 @@ int born_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv,
                   const int maxspecial, const double cell_size,
                   int &gpu_mode, FILE *screen);
 void born_gpu_reinit(const int ntypes, double **host_rhoinv,
-                     double **host_born1, double **host_born2, double **host_born3,
-                     double **host_a, double **host_c, double **host_d,
-                     double **offset);
+                     double **host_born1, double **host_born2,
+                     double **host_born3, double **host_a, double **host_c,
+                     double **host_d, double **offset);
 void born_gpu_clear();
-int ** born_gpu_compute_n(const int ago, const int inum_full,
-                          const int nall, double **host_x, int *host_type,
-                          double *sublo, double *subhi, tagint *tag, int **nspecial,
+int ** born_gpu_compute_n(const int ago, const int inum_full, const int nall,
+                          double **host_x, int *host_type, double *sublo,
+                          double *subhi, tagint *tag, int **nspecial,
                           tagint **special, const bool eflag, const bool vflag,
                           const bool eatom, const bool vatom, int &host_start,
                           int **ilist, int **jnum, const double cpu_time,
@@ -161,12 +161,13 @@ void PairBornGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = born_gpu_init(atom->ntypes+1, cutsq, rhoinv,
                               born1, born2, born3, a, c, d, sigma,
                               offset, force->special_lj, atom->nlocal,
-                              atom->nlocal+atom->nghost, 300, maxspecial,
+                              atom->nlocal+atom->nghost, mnf, maxspecial,
               cell_size, gpu_mode, screen);
   GPU_EXTRA::check_flag(success,error,world);
 
diff --git a/src/GPU/pair_buck_coul_cut_gpu.cpp b/src/GPU/pair_buck_coul_cut_gpu.cpp
index 036bc0d7a8..ec002289f2 100644
--- a/src/GPU/pair_buck_coul_cut_gpu.cpp
+++ b/src/GPU/pair_buck_coul_cut_gpu.cpp
@@ -165,11 +165,12 @@ void PairBuckCoulCutGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = buckc_gpu_init(atom->ntypes+1, cutsq, rhoinv, buck1, buck2,
                                a, c, offset, force->special_lj, atom->nlocal,
-                               atom->nlocal+atom->nghost, 300, maxspecial,
+                               atom->nlocal+atom->nghost, mnf, maxspecial,
                                cell_size, gpu_mode, screen, cut_ljsq,
                                cut_coulsq, force->special_coul, force->qqrd2e);
   GPU_EXTRA::check_flag(success,error,world);
diff --git a/src/GPU/pair_buck_coul_long_gpu.cpp b/src/GPU/pair_buck_coul_long_gpu.cpp
index 3916e5634e..913f68f4c4 100644
--- a/src/GPU/pair_buck_coul_long_gpu.cpp
+++ b/src/GPU/pair_buck_coul_long_gpu.cpp
@@ -189,11 +189,12 @@ void PairBuckCoulLongGPU::init_style()
   if (ncoultablebits) init_tables(cut_coul,cut_respa);
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = buckcl_gpu_init(atom->ntypes+1, cutsq,  rhoinv, buck1, buck2,
                                 a, c, offset, force->special_lj, atom->nlocal,
-                                atom->nlocal+atom->nghost, 300, maxspecial,
+                                atom->nlocal+atom->nghost, mnf, maxspecial,
                                 cell_size, gpu_mode, screen, cut_ljsq,
                                 cut_coulsq, force->special_coul, force->qqrd2e,
                                 g_ewald);
diff --git a/src/GPU/pair_buck_gpu.cpp b/src/GPU/pair_buck_gpu.cpp
index 54c579bf72..4f091eede5 100644
--- a/src/GPU/pair_buck_gpu.cpp
+++ b/src/GPU/pair_buck_gpu.cpp
@@ -47,8 +47,8 @@ int buck_gpu_init(const int ntypes, double **cutsq, double **host_rhoinv,
                   const int nall, const int max_nbors,  const int maxspecial,
                   const double cell_size, int &gpu_mode, FILE *screen);
 void buck_gpu_reinit(const int ntypes, double **cutsq, double **host_rhoinv,
-                  double **host_buck1, double **host_buck2,
-                  double **host_a, double **host_c, double **offset);
+                     double **host_buck1, double **host_buck2,
+                     double **host_a, double **host_c, double **offset);
 void buck_gpu_clear();
 int ** buck_gpu_compute_n(const int ago, const int inum_full, const int nall,
                           double **host_x, int *host_type, double *sublo,
@@ -159,11 +159,12 @@ void PairBuckGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = buck_gpu_init(atom->ntypes+1, cutsq, rhoinv, buck1, buck2,
                               a, c, offset, force->special_lj, atom->nlocal,
-                              atom->nlocal+atom->nghost, 300, maxspecial,
+                              atom->nlocal+atom->nghost, mnf, maxspecial,
                               cell_size, gpu_mode, screen);
   GPU_EXTRA::check_flag(success,error,world);
 
diff --git a/src/GPU/pair_colloid_gpu.cpp b/src/GPU/pair_colloid_gpu.cpp
index 2e35486993..070b103ddf 100644
--- a/src/GPU/pair_colloid_gpu.cpp
+++ b/src/GPU/pair_colloid_gpu.cpp
@@ -44,18 +44,18 @@ int colloid_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
                      double **host_lj2, double **host_lj3, double **host_lj4,
                      double **offset, double *special_lj, double **host_a12,
                      double **host_a1, double **host_a2, double **host_d1,
-                     double **host_d2, double **host_sigma3, double **host_sigma6,
-                     int **host_form, const int nlocal,
+                     double **host_d2, double **host_sigma3,
+                     double **host_sigma6, int **host_form, const int nlocal,
                      const int nall, const int max_nbors, const int maxspecial,
                      const double cell_size, int &gpu_mode, FILE *screen);
 void colloid_gpu_clear();
-int ** colloid_gpu_compute_n(const int ago, const int inum,
-                             const int nall, double **host_x, int *host_type,
-                             double *sublo, double *subhi, tagint *tag, int **nspecial,
-                             tagint **special, const bool eflag, const bool vflag,
-                             const bool eatom, const bool vatom, int &host_start,
-                             int **ilist, int **jnum,
-                             const double cpu_time, bool &success);
+int ** colloid_gpu_compute_n(const int ago, const int inum, const int nall,
+                             double **host_x, int *host_type, double *sublo,
+                             double *subhi, tagint *tag, int **nspecial,
+                             tagint **special, const bool eflag,
+                             const bool vflag, const bool eatom,
+                             const bool vatom, int &host_start, int **ilist,
+                             int **jnum, const double cpu_time, bool &success);
 void colloid_gpu_compute(const int ago, const int inum, const int nall,
                          double **host_x, int *host_type, int *ilist, int *numj,
                          int **firstneigh, const bool eflag, const bool vflag,
@@ -169,12 +169,13 @@ void PairColloidGPU::init_style()
     }
   }
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = colloid_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,
                                  offset, force->special_lj, a12, a1, a2,
                                  d1, d2, sigma3, sigma6, _form, atom->nlocal,
-                                 atom->nlocal+atom->nghost, 300, maxspecial,
+                                 atom->nlocal+atom->nghost, mnf, maxspecial,
                                  cell_size, gpu_mode, screen);
   memory->destroy(_form);
   GPU_EXTRA::check_flag(success,error,world);
diff --git a/src/GPU/pair_coul_cut_gpu.cpp b/src/GPU/pair_coul_cut_gpu.cpp
index 1e45aebf7b..fc4a44adc4 100644
--- a/src/GPU/pair_coul_cut_gpu.cpp
+++ b/src/GPU/pair_coul_cut_gpu.cpp
@@ -47,21 +47,21 @@ int coul_gpu_init(const int ntypes, double **host_scale, double **cutsq,
                   const double qqrd2e);
 void coul_gpu_reinit(const int ntypes, double **host_scale);
 void coul_gpu_clear();
-int ** coul_gpu_compute_n(const int ago, const int inum,
-                         const int nall, double **host_x, int *host_type,
-                         double *sublo, double *subhi, tagint *tag, int **nspecial,
-                         tagint **special, const bool eflag, const bool vflag,
-                         const bool eatom, const bool vatom, int &host_start,
-                         int **ilist, int **jnum, const double cpu_time,
-                         bool &success, double *host_q, double *boxlo,
-                         double *prd);
+int ** coul_gpu_compute_n(const int ago, const int inum, const int nall,
+                          double **host_x, int *host_type, double *sublo,
+                          double *subhi, tagint *tag, int **nspecial,
+                          tagint **special, const bool eflag, const bool vflag,
+                          const bool eatom, const bool vatom, int &host_start,
+                          int **ilist, int **jnum, const double cpu_time,
+                          bool &success, double *host_q, double *boxlo,
+                          double *prd);
 void coul_gpu_compute(const int ago, const int inum,
                       const int nall, double **host_x, int *host_type,
-                     int *ilist, int *numj, int **firstneigh,
-                     const bool eflag, const bool vflag, const bool eatom,
-                     const bool vatom, int &host_start, const double cpu_time,
-                     bool &success, double *host_q, const int nlocal,
-                     double *boxlo, double *prd);
+                      int *ilist, int *numj, int **firstneigh,
+                      const bool eflag, const bool vflag, const bool eatom,
+                      const bool vatom, int &host_start, const double cpu_time,
+                      bool &success, double *host_q, const int nlocal,
+                      double *boxlo, double *prd);
 double coul_gpu_bytes();
 
 /* ---------------------------------------------------------------------- */
@@ -164,11 +164,12 @@ void PairCoulCutGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = coul_gpu_init(atom->ntypes+1, scale, cutsq,
                              force->special_coul, atom->nlocal,
-                             atom->nlocal+atom->nghost, 300, maxspecial,
+                             atom->nlocal+atom->nghost, mnf, maxspecial,
                              cell_size, gpu_mode, screen, force->qqrd2e);
   GPU_EXTRA::check_flag(success,error,world);
 
diff --git a/src/GPU/pair_coul_debye_gpu.cpp b/src/GPU/pair_coul_debye_gpu.cpp
index f23b5acde3..1104175046 100644
--- a/src/GPU/pair_coul_debye_gpu.cpp
+++ b/src/GPU/pair_coul_debye_gpu.cpp
@@ -48,20 +48,20 @@ int cdebye_gpu_init(const int ntypes, double **host_scale, double **cutsq,
 void cdebye_gpu_reinit(const int ntypes, double **host_scale);
 void cdebye_gpu_clear();
 int ** cdebye_gpu_compute_n(const int ago, const int inum, const int nall,
-                          double **host_x, int *host_type,
-                          double *sublo, double *subhi, tagint *tag, int **nspecial,
-                          tagint **special, const bool eflag, const bool vflag,
-                          const bool eatom, const bool vatom, int &host_start,
-                          int **ilist, int **jnum, const double cpu_time,
-                          bool &success, double *host_q, double *boxlo,
-                          double *prd);
+                            double **host_x, int *host_type, double *sublo,
+                            double *subhi, tagint *tag, int **nspecial,
+                            tagint **special, const bool eflag,
+                            const bool vflag, const bool eatom,
+                            const bool vatom, int &host_start, int **ilist,
+                            int **jnum, const double cpu_time, bool &success,
+                            double *host_q, double *boxlo, double *prd);
 void cdebye_gpu_compute(const int ago, const int inum, const int nall,
-                      double **host_x, int *host_type,
-                      int *ilist, int *numj, int **firstneigh,
-                      const bool eflag, const bool vflag, const bool eatom,
-                      const bool vatom, int &host_start, const double cpu_time,
-                      bool &success, double *host_q, const int nlocal,
-                      double *boxlo, double *prd);
+                        double **host_x, int *host_type, int *ilist,
+                        int *numj, int **firstneigh, const bool eflag,
+                        const bool vflag, const bool eatom, const bool vatom,
+                        int &host_start, const double cpu_time, bool &success,
+                        double *host_q, const int nlocal, double *boxlo,
+                        double *prd);
 double cdebye_gpu_bytes();
 
 /* ---------------------------------------------------------------------- */
@@ -165,11 +165,12 @@ void PairCoulDebyeGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = cdebye_gpu_init(atom->ntypes+1, scale, cutsq,
                                 force->special_coul, atom->nlocal,
-                                atom->nlocal+atom->nghost, 300, maxspecial,
+                                atom->nlocal+atom->nghost, mnf, maxspecial,
                                 cell_size, gpu_mode, screen,
                                 force->qqrd2e, kappa);
   GPU_EXTRA::check_flag(success,error,world);
diff --git a/src/GPU/pair_coul_dsf_gpu.cpp b/src/GPU/pair_coul_dsf_gpu.cpp
index 0bcffb5d2c..85cd978f33 100644
--- a/src/GPU/pair_coul_dsf_gpu.cpp
+++ b/src/GPU/pair_coul_dsf_gpu.cpp
@@ -57,9 +57,9 @@ int cdsf_gpu_init(const int ntypes, const int nlocal, const int nall,
                   const double e_shift, const double f_shift,
                   const double alpha);
 void cdsf_gpu_clear();
-int ** cdsf_gpu_compute_n(const int ago, const int inum,
-                          const int nall, double **host_x, int *host_type,
-                          double *sublo, double *subhi, tagint *tag, int **nspecial,
+int ** cdsf_gpu_compute_n(const int ago, const int inum, const int nall,
+                          double **host_x, int *host_type, double *sublo,
+                          double *subhi, tagint *tag, int **nspecial,
                           tagint **special, const bool eflag, const bool vflag,
                           const bool eatom, const bool vatom, int &host_start,
                           int **ilist, int **jnum, const double cpu_time,
@@ -182,10 +182,11 @@ void PairCoulDSFGPU::init_style()
   e_shift = erfcc/cut_coul - f_shift*cut_coul;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = cdsf_gpu_init(atom->ntypes+1, atom->nlocal,
-                              atom->nlocal+atom->nghost, 300, maxspecial,
+                              atom->nlocal+atom->nghost, mnf, maxspecial,
                               cell_size, gpu_mode, screen, cut_coulsq,
                               force->special_coul, force->qqrd2e, e_shift,
                               f_shift, alpha);
diff --git a/src/GPU/pair_coul_long_cs_gpu.cpp b/src/GPU/pair_coul_long_cs_gpu.cpp
index ef404d7a13..84b6a665db 100644
--- a/src/GPU/pair_coul_long_cs_gpu.cpp
+++ b/src/GPU/pair_coul_long_cs_gpu.cpp
@@ -54,27 +54,27 @@ using namespace LAMMPS_NS;
 
 // External functions from cuda library for atom decomposition
 
-int clcs_gpu_init(const int ntypes, double **scale,
-                const int nlocal, const int nall, const int max_nbors,
-                const int maxspecial, const double cell_size, int &gpu_mode,
-                FILE *screen, double host_cut_coulsq, double *host_special_coul,
-                const double qqrd2e, const double g_ewald);
+int clcs_gpu_init(const int ntypes, double **scale, const int nlocal,
+                  const int nall, const int max_nbors, const int maxspecial,
+                  const double cell_size, int &gpu_mode, FILE *screen,
+                  double host_cut_coulsq, double *host_special_coul,
+                  const double qqrd2e, const double g_ewald);
 void clcs_gpu_reinit(const int ntypes, double **scale);
 void clcs_gpu_clear();
 int ** clcs_gpu_compute_n(const int ago, const int inum,
-                        const int nall, double **host_x, int *host_type,
-                        double *sublo, double *subhi, tagint *tag,
-                        int **nspecial, tagint **special, const bool eflag,
-                        const bool vflag, const bool eatom, const bool vatom,
-                        int &host_start, int **ilist, int **jnum,
-                        const double cpu_time, bool &success, double *host_q,
-                        double *boxlo, double *prd);
+                          const int nall, double **host_x, int *host_type,
+                          double *sublo, double *subhi, tagint *tag,
+                          int **nspecial, tagint **special, const bool eflag,
+                          const bool vflag, const bool eatom, const bool vatom,
+                          int &host_start, int **ilist, int **jnum,
+                          const double cpu_time, bool &success, double *host_q,
+                          double *boxlo, double *prd);
 void clcs_gpu_compute(const int ago, const int inum, const int nall,
-                    double **host_x, int *host_type, int *ilist, int *numj,
-                    int **firstneigh, const bool eflag, const bool vflag,
-                    const bool eatom, const bool vatom, int &host_start,
-                    const double cpu_time, bool &success, double *host_q,
-                    const int nlocal, double *boxlo, double *prd);
+                      double **host_x, int *host_type, int *ilist, int *numj,
+                      int **firstneigh, const bool eflag, const bool vflag,
+                      const bool eatom, const bool vatom, int &host_start,
+                      const double cpu_time, bool &success, double *host_q,
+                      const int nlocal, double *boxlo, double *prd);
 double clcs_gpu_bytes();
 
 /* ---------------------------------------------------------------------- */
@@ -184,10 +184,11 @@ void PairCoulLongCSGPU::init_style()
   if (ncoultablebits) init_tables(cut_coul,cut_respa);
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = clcs_gpu_init(atom->ntypes+1, scale,
-                            atom->nlocal, atom->nlocal+atom->nghost, 300,
+                            atom->nlocal, atom->nlocal+atom->nghost, mnf,
                             maxspecial, cell_size, gpu_mode, screen, cut_coulsq,
                             force->special_coul, force->qqrd2e, g_ewald);
 
diff --git a/src/GPU/pair_coul_long_gpu.cpp b/src/GPU/pair_coul_long_gpu.cpp
index 1118a012d0..d27b4650ba 100644
--- a/src/GPU/pair_coul_long_gpu.cpp
+++ b/src/GPU/pair_coul_long_gpu.cpp
@@ -179,10 +179,11 @@ void PairCoulLongGPU::init_style()
   if (ncoultablebits) init_tables(cut_coul,cut_respa);
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = cl_gpu_init(atom->ntypes+1, scale,
-                            atom->nlocal, atom->nlocal+atom->nghost, 300,
+                            atom->nlocal, atom->nlocal+atom->nghost, mnf,
                             maxspecial, cell_size, gpu_mode, screen, cut_coulsq,
                             force->special_coul, force->qqrd2e, g_ewald);
 
diff --git a/src/GPU/pair_dpd_gpu.cpp b/src/GPU/pair_dpd_gpu.cpp
index 59c0fa031f..884834d94a 100644
--- a/src/GPU/pair_dpd_gpu.cpp
+++ b/src/GPU/pair_dpd_gpu.cpp
@@ -52,8 +52,8 @@ int ** dpd_gpu_compute_n(const int ago, const int inum_full, const int nall,
                          double *subhi, tagint *tag, int **nspecial,
                          tagint **special, const bool eflag, const bool vflag,
                          const bool eatom, const bool vatom, int &host_start,
-                         int **ilist, int **jnum, const double cpu_time, bool &success,
-                         double **host_v, const double dtinvsqrt,
+                         int **ilist, int **jnum, const double cpu_time,
+                         bool &success, double **host_v, const double dtinvsqrt,
                          const int seed, const int timestep,
                          double *boxlo, double *prd);
 void dpd_gpu_compute(const int ago, const int inum_full, const int nall,
@@ -306,11 +306,12 @@ void PairDPDGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = dpd_gpu_init(atom->ntypes+1, cutsq, a0, gamma, sigma,
                              cut, force->special_lj, atom->nlocal,
-                             atom->nlocal+atom->nghost, 300, maxspecial,
+                             atom->nlocal+atom->nghost, mnf, maxspecial,
                              cell_size, gpu_mode, screen);
   GPU_EXTRA::check_flag(success,error,world);
 
diff --git a/src/GPU/pair_dpd_tstat_gpu.cpp b/src/GPU/pair_dpd_tstat_gpu.cpp
index 8bf98cc8ed..507461fd23 100644
--- a/src/GPU/pair_dpd_tstat_gpu.cpp
+++ b/src/GPU/pair_dpd_tstat_gpu.cpp
@@ -47,12 +47,13 @@ int dpd_tstat_gpu_init(const int ntypes, double **cutsq, double **host_a0,
                  const int nall, const int max_nbors,  const int maxspecial,
                  const double cell_size, int &gpu_mode, FILE *screen);
 void dpd_tstat_gpu_clear();
-int ** dpd_tstat_gpu_compute_n(const int ago, const int inum_full, const int nall,
-                         double **host_x, int *host_type, double *sublo,
-                         double *subhi, tagint *tag, int **nspecial,
-                         tagint **special, const bool eflag, const bool vflag,
-                         const bool eatom, const bool vatom, int &host_start,
-                         int **ilist, int **jnum, const double cpu_time, bool &success,
+int ** dpd_tstat_gpu_compute_n(const int ago, const int inum_full,
+                         const int nall, double **host_x, int *host_type,
+                         double *sublo, double *subhi, tagint *tag,
+                         int **nspecial, tagint **special, const bool eflag,
+                         const bool vflag, const bool eatom, const bool vatom,
+                         int &host_start, int **ilist, int **jnum,
+                         const double cpu_time, bool &success,
                          double **host_v, const double dtinvsqrt,
                          const int seed, const int timestep,
                          double *boxlo, double *prd);
@@ -64,8 +65,9 @@ void dpd_tstat_gpu_compute(const int ago, const int inum_full, const int nall,
                      double **host_v, const double dtinvsqrt,
                      const int seed, const int timestep,
                      const int nlocal, double *boxlo, double *prd);
-void dpd_tstat_gpu_update_coeff(int ntypes, double **host_a0, double **host_gamma,
-                          double **host_sigma, double **host_cut);
+void dpd_tstat_gpu_update_coeff(int ntypes, double **host_a0,
+                                double **host_gamma, double **host_sigma,
+                                double **host_cut);
 double dpd_tstat_gpu_bytes();
 
 #define EPSILON 1.0e-10
@@ -323,12 +325,13 @@ void PairDPDTstatGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = dpd_tstat_gpu_init(atom->ntypes+1, cutsq, a0, gamma, sigma,
-                             cut, force->special_lj, atom->nlocal,
-                             atom->nlocal+atom->nghost, 300, maxspecial,
-                             cell_size, gpu_mode, screen);
+                                   cut, force->special_lj, atom->nlocal,
+                                   atom->nlocal+atom->nghost, mnf, maxspecial,
+                                   cell_size, gpu_mode, screen);
   GPU_EXTRA::check_flag(success,error,world);
 
   if (gpu_mode == GPU_FORCE) {
diff --git a/src/GPU/pair_eam_alloy_gpu.cpp b/src/GPU/pair_eam_alloy_gpu.cpp
index c1370af307..add3a3ca7a 100644
--- a/src/GPU/pair_eam_alloy_gpu.cpp
+++ b/src/GPU/pair_eam_alloy_gpu.cpp
@@ -39,21 +39,22 @@ using namespace LAMMPS_NS;
 // External functions from cuda library for atom decomposition
 
 int eam_alloy_gpu_init(const int ntypes, double host_cutforcesq,
-                 int **host_type2rhor, int **host_type2z2r,
-                 int *host_type2frho, double ***host_rhor_spline,
-                 double ***host_z2r_spline, double ***host_frho_spline,
-                 double rdr, double rdrho, double rhomax,
-                 int nrhor, int nrho, int nz2r, int nfrho, int nr,
-                 const int nlocal, const int nall, const int max_nbors,
-                 const int maxspecial, const double cell_size, int &gpu_mode,
-                 FILE *screen, int &fp_size);
+                       int **host_type2rhor, int **host_type2z2r,
+                       int *host_type2frho, double ***host_rhor_spline,
+                       double ***host_z2r_spline, double ***host_frho_spline,
+                       double rdr, double rdrho, double rhomax,
+                       int nrhor, int nrho, int nz2r, int nfrho, int nr,
+                       const int nlocal, const int nall, const int max_nbors,
+                       const int maxspecial, const double cell_size,
+                       int &gpu_mode, FILE *screen, int &fp_size);
 void eam_alloy_gpu_clear();
-int** eam_alloy_gpu_compute_n(const int ago, const int inum_full, const int nall,
-                        double **host_x, int *host_type, double *sublo,
-                        double *subhi, tagint *tag, int **nspecial, tagint **special,
-                        const bool eflag, const bool vflag, const bool eatom,
-                        const bool vatom, int &host_start, int **ilist,
-                        int **jnum,  const double cpu_time, bool &success,
+int** eam_alloy_gpu_compute_n(const int ago, const int inum_full,
+                        const int nall, double **host_x, int *host_type,
+                        double *sublo, double *subhi, tagint *tag,
+                        int **nspecial, tagint **special, const bool eflag,
+                        const bool vflag, const bool eatom, const bool vatom,
+                        int &host_start, int **ilist, int **jnum,
+                        const double cpu_time, bool &success,
                         int &inum, void **fp_ptr);
 void eam_alloy_gpu_compute(const int ago, const int inum_full, const int nlocal,
                      const int nall,double **host_x, int *host_type,
@@ -180,13 +181,14 @@ void PairEAMAlloyGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
   int fp_size;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = eam_alloy_gpu_init(atom->ntypes+1, cutforcesq, type2rhor, type2z2r,
                              type2frho, rhor_spline, z2r_spline, frho_spline,
                              rdr, rdrho, rhomax, nrhor, nrho, nz2r, nfrho, nr,
-                             atom->nlocal, atom->nlocal+atom->nghost, 300,
+                             atom->nlocal, atom->nlocal+atom->nghost, mnf,
                              maxspecial, cell_size, gpu_mode, screen, fp_size);
   GPU_EXTRA::check_flag(success,error,world);
 
@@ -195,7 +197,6 @@ void PairEAMAlloyGPU::init_style()
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;
   }
-
   if (fp_size == sizeof(double))
     fp_single = false;
   else
diff --git a/src/GPU/pair_eam_fs_gpu.cpp b/src/GPU/pair_eam_fs_gpu.cpp
index ce3ea8bb0b..394b520a73 100644
--- a/src/GPU/pair_eam_fs_gpu.cpp
+++ b/src/GPU/pair_eam_fs_gpu.cpp
@@ -50,19 +50,19 @@ int eam_fs_gpu_init(const int ntypes, double host_cutforcesq,
 void eam_fs_gpu_clear();
 int** eam_fs_gpu_compute_n(const int ago, const int inum_full, const int nall,
                         double **host_x, int *host_type, double *sublo,
-                        double *subhi, tagint *tag, int **nspecial, tagint **special,
-                        const bool eflag, const bool vflag, const bool eatom,
-                        const bool vatom, int &host_start, int **ilist,
-                        int **jnum,  const double cpu_time, bool &success,
-                        int &inum, void **fp_ptr);
+                        double *subhi, tagint *tag, int **nspecial,
+                        tagint **special, const bool eflag, const bool vflag,
+                        const bool eatom, const bool vatom, int &host_start,
+                        int **ilist, int **jnum,  const double cpu_time,
+                        bool &success, int &inum, void **fp_ptr);
 void eam_fs_gpu_compute(const int ago, const int inum_full, const int nlocal,
-                     const int nall,double **host_x, int *host_type,
-                     int *ilist, int *numj, int **firstneigh,
-                     const bool eflag, const bool vflag,
-                     const bool eatom, const bool vatom, int &host_start,
-                     const double cpu_time, bool &success, void **fp_ptr);
+                        const int nall,double **host_x, int *host_type,
+                        int *ilist, int *numj, int **firstneigh,
+                        const bool eflag, const bool vflag,
+                        const bool eatom, const bool vatom, int &host_start,
+                        const double cpu_time, bool &success, void **fp_ptr);
 void eam_fs_gpu_compute_force(int *ilist, const bool eflag, const bool vflag,
-                           const bool eatom, const bool vatom);
+                              const bool eatom, const bool vatom);
 double eam_fs_gpu_bytes();
 
 /* ---------------------------------------------------------------------- */
@@ -180,13 +180,14 @@ void PairEAMFSGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
   int fp_size;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = eam_fs_gpu_init(atom->ntypes+1, cutforcesq, type2rhor, type2z2r,
                              type2frho, rhor_spline, z2r_spline, frho_spline,
                              rdr, rdrho, rhomax, nrhor, nrho, nz2r, nfrho, nr,
-                             atom->nlocal, atom->nlocal+atom->nghost, 300,
+                             atom->nlocal, atom->nlocal+atom->nghost, mnf,
                              maxspecial, cell_size, gpu_mode, screen, fp_size);
   GPU_EXTRA::check_flag(success,error,world);
 
@@ -195,7 +196,6 @@ void PairEAMFSGPU::init_style()
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;
   }
-
   if (fp_size == sizeof(double))
     fp_single = false;
   else
diff --git a/src/GPU/pair_eam_gpu.cpp b/src/GPU/pair_eam_gpu.cpp
index abd721a327..fada4febb5 100644
--- a/src/GPU/pair_eam_gpu.cpp
+++ b/src/GPU/pair_eam_gpu.cpp
@@ -50,11 +50,11 @@ int eam_gpu_init(const int ntypes, double host_cutforcesq,
 void eam_gpu_clear();
 int** eam_gpu_compute_n(const int ago, const int inum_full, const int nall,
                         double **host_x, int *host_type, double *sublo,
-                        double *subhi, tagint *tag, int **nspecial, tagint **special,
-                        const bool eflag, const bool vflag, const bool eatom,
-                        const bool vatom, int &host_start, int **ilist,
-                        int **jnum,  const double cpu_time, bool &success,
-                        int &inum, void **fp_ptr);
+                        double *subhi, tagint *tag, int **nspecial,
+                        tagint **special, const bool eflag, const bool vflag,
+                        const bool eatom, const bool vatom, int &host_start,
+                        int **ilist, int **jnum,  const double cpu_time,
+                        bool &success, int &inum, void **fp_ptr);
 void eam_gpu_compute(const int ago, const int inum_full, const int nlocal,
                      const int nall,double **host_x, int *host_type,
                      int *ilist, int *numj, int **firstneigh,
@@ -182,13 +182,14 @@ void PairEAMGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
   int fp_size;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = eam_gpu_init(atom->ntypes+1, cutforcesq, type2rhor, type2z2r,
                              type2frho, rhor_spline, z2r_spline, frho_spline,
                              rdr, rdrho, rhomax, nrhor, nrho, nz2r, nfrho, nr,
-                             atom->nlocal, atom->nlocal+atom->nghost, 300,
+                             atom->nlocal, atom->nlocal+atom->nghost, mnf,
                              maxspecial, cell_size, gpu_mode, screen, fp_size);
   GPU_EXTRA::check_flag(success,error,world);
 
@@ -197,7 +198,6 @@ void PairEAMGPU::init_style()
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;
   }
-
   if (fp_size == sizeof(double))
     fp_single = false;
   else
diff --git a/src/GPU/pair_gauss_gpu.cpp b/src/GPU/pair_gauss_gpu.cpp
index 89b79f11f2..04fc65dd06 100644
--- a/src/GPU/pair_gauss_gpu.cpp
+++ b/src/GPU/pair_gauss_gpu.cpp
@@ -41,15 +41,16 @@ using namespace LAMMPS_NS;
 // External functions from cuda library for atom decomposition
 
 int gauss_gpu_init(const int ntypes, double **cutsq, double **host_a,
-                   double **b, double **offset, double *special_lj, const int nlocal,
-                   const int nall, const int max_nbors, const int maxspecial,
-                   const double cell_size, int &gpu_mode, FILE *screen);
+                   double **b, double **offset, double *special_lj,
+                   const int nlocal, const int nall, const int max_nbors,
+                   const int maxspecial, const double cell_size,
+                   int &gpu_mode, FILE *screen);
 void gauss_gpu_reinit(const int ntypes, double **cutsq, double **host_a,
-                   double **b, double **offset);
+                      double **b, double **offset);
 void gauss_gpu_clear();
-int ** gauss_gpu_compute_n(const int ago, const int inum,
-                           const int nall, double **host_x, int *host_type,
-                           double *sublo, double *subhi, tagint *tag, int **nspecial,
+int ** gauss_gpu_compute_n(const int ago, const int inum, const int nall,
+                           double **host_x, int *host_type, double *sublo,
+                           double *subhi, tagint *tag, int **nspecial,
                            tagint **special, const bool eflag, const bool vflag,
                            const bool eatom, const bool vatom, int &host_start,
                            int **ilist, int **jnum,
@@ -156,11 +157,12 @@ void PairGaussGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = gauss_gpu_init(atom->ntypes+1, cutsq, a, b,
                                offset, force->special_lj, atom->nlocal,
-                               atom->nlocal+atom->nghost, 300, maxspecial,
+                               atom->nlocal+atom->nghost, mnf, maxspecial,
                                cell_size, gpu_mode, screen);
   GPU_EXTRA::check_flag(success,error,world);
 
diff --git a/src/GPU/pair_gayberne_gpu.cpp b/src/GPU/pair_gayberne_gpu.cpp
index 19a4c77032..c5e0a1afb5 100644
--- a/src/GPU/pair_gayberne_gpu.cpp
+++ b/src/GPU/pair_gayberne_gpu.cpp
@@ -49,12 +49,12 @@ int gb_gpu_init(const int ntypes, const double gamma, const double upsilon,
                 double **host_lj3, double **host_lj4, double **offset,
                 double *special_lj, const int nlocal, const int nall,
                 const int max_nbors, const int maxspecial,
-                const double cell_size,        int &gpu_mode, FILE *screen);
+                const double cell_size, int &gpu_mode, FILE *screen);
 void gb_gpu_clear();
 int ** gb_gpu_compute_n(const int ago, const int inum, const int nall,
                         double **host_x, int *host_type, double *sublo,
-                        double *subhi, tagint *tag, int **nspecial, tagint **special,
-                        const bool eflag, const bool vflag,
+                        double *subhi, tagint *tag, int **nspecial,
+                        tagint **special, const bool eflag, const bool vflag,
                         const bool eatom, const bool vatom, int &host_start,
                         int **ilist, int **jnum, const double cpu_time,
                         bool &success, double **host_quat);
@@ -205,12 +205,13 @@ void PairGayBerneGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = gb_gpu_init(atom->ntypes+1, gamma, upsilon, mu,
                             shape2, well, cutsq, sigma, epsilon, lshape, form,
                             lj1, lj2, lj3, lj4, offset, force->special_lj,
-                            atom->nlocal, atom->nlocal+atom->nghost, 300,
+                            atom->nlocal, atom->nlocal+atom->nghost, mnf,
                             maxspecial, cell_size, gpu_mode, screen);
   GPU_EXTRA::check_flag(success,error,world);
 
diff --git a/src/GPU/pair_lj96_cut_gpu.cpp b/src/GPU/pair_lj96_cut_gpu.cpp
index e15a78fb91..33774078d5 100644
--- a/src/GPU/pair_lj96_cut_gpu.cpp
+++ b/src/GPU/pair_lj96_cut_gpu.cpp
@@ -158,11 +158,12 @@ void PairLJ96CutGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = lj96_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,
                               offset, force->special_lj, atom->nlocal,
-                              atom->nlocal+atom->nghost, 300, maxspecial,
+                              atom->nlocal+atom->nghost, mnf, maxspecial,
                               cell_size, gpu_mode, screen);
   GPU_EXTRA::check_flag(success,error,world);
 
diff --git a/src/GPU/pair_lj_charmm_coul_charmm_gpu.cpp b/src/GPU/pair_lj_charmm_coul_charmm_gpu.cpp
new file mode 100644
index 0000000000..4d8d67cdca
--- /dev/null
+++ b/src/GPU/pair_lj_charmm_coul_charmm_gpu.cpp
@@ -0,0 +1,309 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://lammps.sandia.gov/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Mike Brown (SNL)
+------------------------------------------------------------------------- */
+
+#include <cmath>
+#include <cstdio>
+#include <cstdlib>
+#include <cstring>
+#include "pair_lj_charmm_coul_charmm_gpu.h"
+#include "atom.h"
+#include "atom_vec.h"
+#include "comm.h"
+#include "force.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "memory.h"
+#include "error.h"
+#include "neigh_request.h"
+#include "universe.h"
+#include "domain.h"
+#include "gpu_extra.h"
+
+using namespace LAMMPS_NS;
+
+// External functions from cuda library for atom decomposition
+
+int crm_gpu_init(const int ntypes, double cut_bothsq, double **host_lj1,
+                 double **host_lj2, double **host_lj3, double **host_lj4,
+                 double *special_lj, const int nlocal,
+                 const int nall, const int max_nbors, const int maxspecial,
+                 const double cell_size, int &gpu_mode, FILE *screen,
+                 double host_cut_ljsq, double host_cut_coulsq,
+                 double *host_special_coul, const double qqrd2e,
+                 const double cut_lj_innersq, const double cut_coul_innersq,
+                 const double denom_lj, const double denom_coul,
+                 double **epsilon, double **sigma,
+                 const bool mix_arithmetic);
+void crm_gpu_clear();
+int ** crm_gpu_compute_n(const int ago, const int inum,
+                         const int nall, double **host_x, int *host_type,
+                         double *sublo, double *subhi, tagint *tag,
+                         int **nspecial, tagint **special, const bool eflag,
+                         const bool vflag, const bool eatom,
+                         const bool vatom, int &host_start, int **ilist,
+                         int **jnum, const double cpu_time, bool &success,
+                         double *host_q, double *boxlo, double *prd);
+void crm_gpu_compute(const int ago, const int inum, const int nall,
+                     double **host_x, int *host_type, int *ilist, int *numj,
+                     int **firstneigh, const bool eflag, const bool vflag,
+                     const bool eatom, const bool vatom, int &host_start,
+                     const double cpu_time, bool &success, double *host_q,
+                     const int nlocal, double *boxlo, double *prd);
+double crm_gpu_bytes();
+
+/* ---------------------------------------------------------------------- */
+
+PairLJCharmmCoulCharmmGPU::PairLJCharmmCoulCharmmGPU(LAMMPS *lmp) :
+  PairLJCharmmCoulCharmm(lmp), gpu_mode(GPU_FORCE)
+{
+  reinitflag = 0;
+  cpu_time = 0.0;
+  GPU_EXTRA::gpu_ready(lmp->modify, lmp->error);
+}
+
+/* ----------------------------------------------------------------------
+   free all arrays
+------------------------------------------------------------------------- */
+
+PairLJCharmmCoulCharmmGPU::~PairLJCharmmCoulCharmmGPU()
+{
+  crm_gpu_clear();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLJCharmmCoulCharmmGPU::compute(int eflag, int vflag)
+{
+  if (eflag || vflag) ev_setup(eflag,vflag);
+  else evflag = vflag_fdotr = 0;
+
+  int nall = atom->nlocal + atom->nghost;
+  int inum, host_start;
+
+  bool success = true;
+  int *ilist, *numneigh, **firstneigh;
+  if (gpu_mode != GPU_FORCE) {
+    inum = atom->nlocal;
+    firstneigh = crm_gpu_compute_n(neighbor->ago, inum, nall, atom->x,
+                                   atom->type, domain->sublo, domain->subhi,
+                                   atom->tag, atom->nspecial, atom->special,
+                                   eflag, vflag, eflag_atom, vflag_atom,
+                                   host_start, &ilist, &numneigh, cpu_time,
+                                   success, atom->q, domain->boxlo,
+                                   domain->prd);
+  } else {
+    inum = list->inum;
+    ilist = list->ilist;
+    numneigh = list->numneigh;
+    firstneigh = list->firstneigh;
+    crm_gpu_compute(neighbor->ago, inum, nall, atom->x, atom->type,
+                    ilist, numneigh, firstneigh, eflag, vflag, eflag_atom,
+                    vflag_atom, host_start, cpu_time, success, atom->q,
+                    atom->nlocal, domain->boxlo, domain->prd);
+  }
+  if (!success)
+    error->one(FLERR,"Insufficient memory on accelerator");
+
+  if (host_start<inum) {
+    cpu_time = MPI_Wtime();
+    cpu_compute(host_start, inum, eflag, vflag, ilist, numneigh, firstneigh);
+    cpu_time = MPI_Wtime() - cpu_time;
+  }
+}
+
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairLJCharmmCoulCharmmGPU::init_style()
+{
+  if (!atom->q_flag)
+    error->all(FLERR,
+               "Pair style lj/charmm/coul/long/gpu requires atom attribute q");
+  if (force->newton_pair)
+    error->all(FLERR,
+      "Cannot use newton pair with lj/charmm/coul/long/gpu pair style");
+
+  // Repeat cutsq calculation because done after call to init_style
+
+  double cut;
+  for (int i = 1; i <= atom->ntypes; i++) {
+    for (int j = i; j <= atom->ntypes; j++) {
+      if (setflag[i][j] != 0 || (setflag[i][i] != 0 && setflag[j][j] != 0))
+        cut = init_one(i,j);
+    }
+  }
+
+  cut_lj_innersq = cut_lj_inner * cut_lj_inner;
+  cut_coul_innersq = cut_coul_inner * cut_coul_inner;
+  cut_ljsq = cut_lj * cut_lj;
+  cut_coulsq = cut_coul * cut_coul;
+  cut_bothsq = MAX(cut_ljsq,cut_coulsq);
+
+  denom_lj = (cut_ljsq-cut_lj_innersq) * (cut_ljsq-cut_lj_innersq) *
+    (cut_ljsq-cut_lj_innersq);
+  denom_lj = 1.0 / denom_lj;
+
+  denom_coul = (cut_coulsq-cut_coul_innersq) * (cut_coulsq-cut_coul_innersq) *
+    (cut_coulsq-cut_coul_innersq);
+  denom_coul = 1.0 / denom_coul;
+
+  double cell_size = sqrt(cut_bothsq) + neighbor->skin;
+
+  int maxspecial=0;
+  if (atom->molecular != Atom::ATOMIC)
+    maxspecial=atom->maxspecial;
+
+  bool arithmetic = true;
+  for (int i = 1; i < atom->ntypes + 1; i++)
+    for (int j = i + 1; j < atom->ntypes + 1; j++) {
+      if (epsilon[i][j] != sqrt(epsilon[i][i] * epsilon[j][j]))
+        arithmetic = false;
+      if (sigma[i][j] != 0.5 * (sigma[i][i] + sigma[j][j]))
+        arithmetic = false;
+    }
+
+  int mnf = 5e-2 * neighbor->oneatom;
+  int success = crm_gpu_init(atom->ntypes+1, cut_bothsq, lj1, lj2, lj3, lj4,
+                             force->special_lj, atom->nlocal,
+                             atom->nlocal+atom->nghost, mnf, maxspecial,
+                             cell_size, gpu_mode, screen, cut_ljsq,
+                             cut_coulsq, force->special_coul, force->qqrd2e,
+                             cut_lj_innersq,cut_coul_innersq,denom_lj,
+                             denom_coul,epsilon,sigma,arithmetic);
+  GPU_EXTRA::check_flag(success,error,world);
+
+  if (gpu_mode == GPU_FORCE) {
+    int irequest = neighbor->request(this,instance_me);
+    neighbor->requests[irequest]->half = 0;
+    neighbor->requests[irequest]->full = 1;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairLJCharmmCoulCharmmGPU::memory_usage()
+{
+  double bytes = Pair::memory_usage();
+  return bytes + crm_gpu_bytes();
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLJCharmmCoulCharmmGPU::cpu_compute(int start, int inum, int eflag,
+                                          int vflag, int *ilist,
+                                          int *numneigh, int **firstneigh)
+{
+  int i,j,ii,jj,jnum,itype,jtype;
+  double qtmp,xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
+  double rsq,r2inv,r6inv,forcecoul,forcelj,factor_coul,factor_lj;
+  double philj,switch1,switch2;
+  int *jlist;
+
+  evdwl = ecoul = 0.0;
+
+  double **x = atom->x;
+  double **f = atom->f;
+  double *q = atom->q;
+  int *type = atom->type;
+  double *special_coul = force->special_coul;
+  double *special_lj = force->special_lj;
+  double qqrd2e = force->qqrd2e;
+
+  // loop over neighbors of my atoms
+
+  for (ii = start; ii < inum; ii++) {
+    i = ilist[ii];
+    qtmp = q[i];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_lj = special_lj[sbmask(j)];
+      factor_coul = special_coul[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+
+      if (rsq < cut_bothsq) {
+        r2inv = 1.0/rsq;
+
+        if (rsq < cut_coulsq) {
+          forcecoul = qqrd2e * qtmp*q[j]*sqrt(r2inv);
+          if (rsq > cut_coul_innersq) {
+            switch1 = (cut_coulsq-rsq) * (cut_coulsq-rsq) *
+              (cut_coulsq + 2.0*rsq - 3.0*cut_coul_innersq) * denom_coul;
+            forcecoul *= switch1;
+          }
+        } else forcecoul = 0.0;
+
+        if (rsq < cut_ljsq) {
+          r6inv = r2inv*r2inv*r2inv;
+          jtype = type[j];
+          forcelj = r6inv * (lj1[itype][jtype]*r6inv - lj2[itype][jtype]);
+          if (rsq > cut_lj_innersq) {
+            switch1 = (cut_ljsq-rsq) * (cut_ljsq-rsq) *
+              (cut_ljsq + 2.0*rsq - 3.0*cut_lj_innersq) * denom_lj;
+            switch2 = 12.0*rsq * (cut_ljsq-rsq) *
+              (rsq-cut_lj_innersq) * denom_lj;
+            philj = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]);
+            forcelj = forcelj*switch1 + philj*switch2;
+          }
+        } else forcelj = 0.0;
+
+        fpair = (factor_coul*forcecoul + factor_lj*forcelj) * r2inv;
+
+        f[i][0] += delx*fpair;
+        f[i][1] += dely*fpair;
+        f[i][2] += delz*fpair;
+
+        if (eflag) {
+          if (rsq < cut_coulsq) {
+            ecoul = qqrd2e * qtmp*q[j]*sqrt(r2inv);
+            if (rsq > cut_coul_innersq) {
+              switch1 = (cut_coulsq-rsq) * (cut_coulsq-rsq) *
+                (cut_coulsq + 2.0*rsq - 3.0*cut_coul_innersq) *
+                denom_coul;
+              ecoul *= switch1;
+            }
+            ecoul *= factor_coul;
+          } else ecoul = 0.0;
+
+          if (rsq < cut_ljsq) {
+            evdwl = r6inv*(lj3[itype][jtype]*r6inv-lj4[itype][jtype]);
+            if (rsq > cut_lj_innersq) {
+              switch1 = (cut_ljsq-rsq) * (cut_ljsq-rsq) *
+                (cut_ljsq + 2.0*rsq - 3.0*cut_lj_innersq) * denom_lj;
+              evdwl *= switch1;
+            }
+            evdwl *= factor_lj;
+          } else evdwl = 0.0;
+        }
+
+        if (evflag) ev_tally_full(i,evdwl,ecoul,fpair,delx,dely,delz);
+      }
+    }
+  }
+}
diff --git a/src/GPU/pair_lj_charmm_coul_charmm_gpu.h b/src/GPU/pair_lj_charmm_coul_charmm_gpu.h
new file mode 100644
index 0000000000..d80730ca5c
--- /dev/null
+++ b/src/GPU/pair_lj_charmm_coul_charmm_gpu.h
@@ -0,0 +1,62 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(lj/charmm/coul/charmm/gpu,PairLJCharmmCoulCharmmGPU)
+
+#else
+
+#ifndef LMP_PAIR_LJ_CHARMM_COUL_CHARMM_GPU_H
+#define LMP_PAIR_LJ_CHARMM_COUL_CHARMM_GPU_H
+
+#include "pair_lj_charmm_coul_charmm.h"
+
+namespace LAMMPS_NS {
+
+class PairLJCharmmCoulCharmmGPU : public PairLJCharmmCoulCharmm {
+ public:
+  PairLJCharmmCoulCharmmGPU(LAMMPS *lmp);
+  ~PairLJCharmmCoulCharmmGPU();
+  void cpu_compute(int, int, int, int, int *, int *, int **);
+  void compute(int, int);
+  void init_style();
+  double memory_usage();
+
+ enum { GPU_FORCE, GPU_NEIGH, GPU_HYB_NEIGH };
+
+ private:
+  int gpu_mode;
+  double cpu_time;
+};
+
+}
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Insufficient memory on accelerator
+
+There is insufficient memory on one of the devices specified for the gpu
+package
+
+E: Pair style lj/charmm/coul/long/gpu requires atom attribute q
+
+The atom style defined does not have this attribute.
+
+E: Cannot use newton pair with lj/charmm/coul/long/gpu pair style
+
+Self-explanatory.
+
+*/
diff --git a/src/GPU/pair_lj_charmm_coul_long_gpu.cpp b/src/GPU/pair_lj_charmm_coul_long_gpu.cpp
index b89e4d4574..42e869207e 100644
--- a/src/GPU/pair_lj_charmm_coul_long_gpu.cpp
+++ b/src/GPU/pair_lj_charmm_coul_long_gpu.cpp
@@ -191,7 +191,7 @@ void PairLJCharmmCoulLongGPU::init_style()
   if (ncoultablebits) init_tables(cut_coul,cut_respa);
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
 
   bool arithmetic = true;
@@ -203,9 +203,10 @@ void PairLJCharmmCoulLongGPU::init_style()
         arithmetic = false;
     }
 
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = crml_gpu_init(atom->ntypes+1, cut_bothsq, lj1, lj2, lj3, lj4,
                               offset, force->special_lj, atom->nlocal,
-                              atom->nlocal+atom->nghost, 300, maxspecial,
+                              atom->nlocal+atom->nghost, mnf, maxspecial,
                               cell_size, gpu_mode, screen, cut_ljsq,
                               cut_coulsq, force->special_coul, force->qqrd2e,
                               g_ewald, cut_lj_innersq,denom_lj,epsilon,sigma,
diff --git a/src/GPU/pair_lj_class2_coul_long_gpu.cpp b/src/GPU/pair_lj_class2_coul_long_gpu.cpp
index 50183196f8..ae5321bc4f 100644
--- a/src/GPU/pair_lj_class2_coul_long_gpu.cpp
+++ b/src/GPU/pair_lj_class2_coul_long_gpu.cpp
@@ -186,11 +186,12 @@ void PairLJClass2CoulLongGPU::init_style()
   if (ncoultablebits) init_tables(cut_coul,cut_respa);
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = c2cl_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,
                               offset, force->special_lj, atom->nlocal,
-                              atom->nlocal+atom->nghost, 300, maxspecial,
+                              atom->nlocal+atom->nghost, mnf, maxspecial,
                               cell_size, gpu_mode, screen, cut_ljsq, cut_coulsq,
                               force->special_coul, force->qqrd2e, g_ewald);
   GPU_EXTRA::check_flag(success,error,world);
diff --git a/src/GPU/pair_lj_class2_gpu.cpp b/src/GPU/pair_lj_class2_gpu.cpp
index 55fdc2d43d..e32561ab59 100644
--- a/src/GPU/pair_lj_class2_gpu.cpp
+++ b/src/GPU/pair_lj_class2_gpu.cpp
@@ -16,25 +16,24 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_lj_class2_gpu.h"
-#include <cmath>
-#include <cstdio>
 
-#include <cstring>
 #include "atom.h"
 #include "atom_vec.h"
 #include "comm.h"
+#include "domain.h"
+#include "error.h"
 #include "force.h"
-#include "neighbor.h"
-#include "neigh_list.h"
+#include "gpu_extra.h"
 #include "integrate.h"
 #include "memory.h"
-#include "error.h"
+#include "neigh_list.h"
 #include "neigh_request.h"
+#include "neighbor.h"
+#include "suffix.h"
 #include "universe.h"
 #include "update.h"
-#include "domain.h"
-#include "gpu_extra.h"
-#include "suffix.h"
+
+#include <cmath>
 
 using namespace LAMMPS_NS;
 
@@ -46,13 +45,13 @@ int lj96_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
                   const int nall, const int max_nbors, const int maxspecial,
                   const double cell_size, int &gpu_mode, FILE *screen);
 void lj96_gpu_clear();
-int ** lj96_gpu_compute_n(const int ago, const int inum, const int nall,
-                          double **host_x, int *host_type, double *sublo,
-                          double *subhi, tagint *tag, int **nspecial,
-                          tagint **special, const bool eflag, const bool vflag,
-                          const bool eatom, const bool vatom, int &host_start,
-                          int **ilist, int **jnum,
-                          const double cpu_time, bool &success);
+int **lj96_gpu_compute_n(const int ago, const int inum, const int nall,
+                         double **host_x, int *host_type, double *sublo,
+                         double *subhi, tagint *tag, int **nspecial,
+                         tagint **special, const bool eflag, const bool vflag,
+                         const bool eatom, const bool vatom, int &host_start,
+                         int **ilist, int **jnum,
+                         const double cpu_time, bool &success);
 void lj96_gpu_compute(const int ago, const int inum, const int nall,
                       double **host_x, int *host_type, int *ilist, int *numj,
                       int **firstneigh, const bool eflag, const bool vflag,
@@ -64,6 +63,7 @@ double lj96_gpu_bytes();
 
 PairLJClass2GPU::PairLJClass2GPU(LAMMPS *lmp) : PairLJClass2(lmp), gpu_mode(GPU_FORCE)
 {
+  respa_enable = 0;
   reinitflag = 0;
   cpu_time = 0.0;
   suffix_flag |= Suffix::GPU;
@@ -155,11 +155,12 @@ void PairLJClass2GPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = lj96_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,
                               offset, force->special_lj, atom->nlocal,
-                              atom->nlocal+atom->nghost, 300, maxspecial,
+                              atom->nlocal+atom->nghost, mnf, maxspecial,
                               cell_size, gpu_mode, screen);
   GPU_EXTRA::check_flag(success,error,world);
 
diff --git a/src/GPU/pair_lj_cubic_gpu.cpp b/src/GPU/pair_lj_cubic_gpu.cpp
index 35062a5d71..73839bdbed 100644
--- a/src/GPU/pair_lj_cubic_gpu.cpp
+++ b/src/GPU/pair_lj_cubic_gpu.cpp
@@ -17,25 +17,24 @@
 
 #include "pair_lj_cubic_gpu.h"
 
-#include <cmath>
-#include <cstdio>
-#include <cstring>
-
 #include "atom.h"
 #include "atom_vec.h"
 #include "comm.h"
+#include "domain.h"
+#include "error.h"
 #include "force.h"
-#include "neighbor.h"
-#include "neigh_list.h"
+#include "gpu_extra.h"
 #include "integrate.h"
 #include "memory.h"
-#include "error.h"
+#include "neigh_list.h"
 #include "neigh_request.h"
+#include "neighbor.h"
+#include "suffix.h"
 #include "universe.h"
 #include "update.h"
-#include "domain.h"
-#include "gpu_extra.h"
-#include "suffix.h"
+
+#include <cmath>
+#include <cstring>
 
 #include "pair_lj_cubic_const.h"
 
@@ -52,18 +51,18 @@ int ljcb_gpu_init(const int ntypes, double **cutsq, double **cut_inner_sq,
                   const double cell_size, int &gpu_mode, FILE *screen);
 
 void ljcb_gpu_clear();
-int ** ljcb_gpu_compute_n(const int ago, const int inum,
-                         const int nall, double **host_x, int *host_type,
-                         double *sublo, double *subhi, tagint *tag, int **nspecial,
-                         tagint **special, const bool eflag, const bool vflag,
-                         const bool eatom, const bool vatom, int &host_start,
-                         int **ilist, int **jnum,
-                         const double cpu_time, bool &success);
+int ** ljcb_gpu_compute_n(const int ago, const int inum, const int nall,
+                          double **host_x, int *host_type, double *sublo,
+                          double *subhi, tagint *tag, int **nspecial,
+                          tagint **special, const bool eflag, const bool vflag,
+                          const bool eatom, const bool vatom, int &host_start,
+                          int **ilist, int **jnum, const double cpu_time,
+                          bool &success);
 void ljcb_gpu_compute(const int ago, const int inum, const int nall,
-                     double **host_x, int *host_type, int *ilist, int *numj,
-                     int **firstneigh, const bool eflag, const bool vflag,
-                     const bool eatom, const bool vatom, int &host_start,
-                     const double cpu_time, bool &success);
+                      double **host_x, int *host_type, int *ilist, int *numj,
+                      int **firstneigh, const bool eflag, const bool vflag,
+                      const bool eatom, const bool vatom, int &host_start,
+                      const double cpu_time, bool &success);
 double ljcb_gpu_bytes();
 
 /* ---------------------------------------------------------------------- */
@@ -163,12 +162,13 @@ void PairLJCubicGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = ljcb_gpu_init(atom->ntypes+1, cutsq, cut_inner_sq,
                               cut_inner, sigma, epsilon, lj1, lj2,
                               lj3, lj4, force->special_lj, atom->nlocal,
-                              atom->nlocal+atom->nghost, 300, maxspecial,
+                              atom->nlocal+atom->nghost, mnf, maxspecial,
                               cell_size, gpu_mode, screen);
   GPU_EXTRA::check_flag(success,error,world);
 
diff --git a/src/GPU/pair_lj_cut_coul_cut_gpu.cpp b/src/GPU/pair_lj_cut_coul_cut_gpu.cpp
index e4823a3ea4..1583395f82 100644
--- a/src/GPU/pair_lj_cut_coul_cut_gpu.cpp
+++ b/src/GPU/pair_lj_cut_coul_cut_gpu.cpp
@@ -48,16 +48,16 @@ int ljc_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
                  double **host_cut_ljsq, double **host_cut_coulsq,
                  double *host_special_coul, const double qqrd2e);
 void ljc_gpu_clear();
-int ** ljc_gpu_compute_n(const int ago, const int inum,
-                         const int nall, double **host_x, int *host_type,
-                         double *sublo, double *subhi, tagint *tag, int **nspecial,
+int ** ljc_gpu_compute_n(const int ago, const int inum, const int nall,
+                         double **host_x, int *host_type, double *sublo,
+                         double *subhi, tagint *tag, int **nspecial,
                          tagint **special, const bool eflag, const bool vflag,
                          const bool eatom, const bool vatom, int &host_start,
                          int **ilist, int **jnum, const double cpu_time,
                          bool &success, double *host_q, double *boxlo,
                          double *prd);
 void ljc_gpu_compute(const int ago, const int inum,
-                      const int nall, double **host_x, int *host_type,
+                     const int nall, double **host_x, int *host_type,
                      int *ilist, int *numj, int **firstneigh,
                      const bool eflag, const bool vflag, const bool eatom,
                      const bool vatom, int &host_start, const double cpu_time,
@@ -166,11 +166,12 @@ void PairLJCutCoulCutGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = ljc_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,
                              offset, force->special_lj, atom->nlocal,
-                             atom->nlocal+atom->nghost, 300, maxspecial,
+                             atom->nlocal+atom->nghost, mnf, maxspecial,
                              cell_size, gpu_mode, screen, cut_ljsq, cut_coulsq,
                              force->special_coul, force->qqrd2e);
   GPU_EXTRA::check_flag(success,error,world);
diff --git a/src/GPU/pair_lj_cut_coul_debye_gpu.cpp b/src/GPU/pair_lj_cut_coul_debye_gpu.cpp
index 1f7ae9af01..d83678bd9f 100644
--- a/src/GPU/pair_lj_cut_coul_debye_gpu.cpp
+++ b/src/GPU/pair_lj_cut_coul_debye_gpu.cpp
@@ -41,17 +41,17 @@ using namespace LAMMPS_NS;
 // External functions from cuda library for atom decomposition
 
 int ljcd_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
-                 double **host_lj2, double **host_lj3, double **host_lj4,
-                 double **offset, double *special_lj, const int nlocal,
-                 const int nall, const int max_nbors, const int maxspecial,
-                 const double cell_size, int &gpu_mode, FILE *screen,
-                 double **host_cut_ljsq, double **host_cut_coulsq,
-                 double *host_special_coul, const double qqrd2e,
-                 const double kappa);
+                  double **host_lj2, double **host_lj3, double **host_lj4,
+                  double **offset, double *special_lj, const int nlocal,
+                  const int nall, const int max_nbors, const int maxspecial,
+                  const double cell_size, int &gpu_mode, FILE *screen,
+                  double **host_cut_ljsq, double **host_cut_coulsq,
+                  double *host_special_coul, const double qqrd2e,
+                  const double kappa);
 void ljcd_gpu_clear();
 int ** ljcd_gpu_compute_n(const int ago, const int inum, const int nall,
-                          double **host_x, int *host_type,
-                          double *sublo, double *subhi, tagint *tag, int **nspecial,
+                          double **host_x, int *host_type, double *sublo,
+                          double *subhi, tagint *tag, int **nspecial,
                           tagint **special, const bool eflag, const bool vflag,
                           const bool eatom, const bool vatom, int &host_start,
                           int **ilist, int **jnum, const double cpu_time,
@@ -168,11 +168,12 @@ void PairLJCutCoulDebyeGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = ljcd_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,
                               offset, force->special_lj, atom->nlocal,
-                              atom->nlocal+atom->nghost, 300, maxspecial,
+                              atom->nlocal+atom->nghost, mnf, maxspecial,
                               cell_size, gpu_mode, screen, cut_ljsq,
                               cut_coulsq, force->special_coul,
                               force->qqrd2e, kappa);
diff --git a/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp b/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp
index 6c25412ae8..3a29d7e5a2 100644
--- a/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp
+++ b/src/GPU/pair_lj_cut_coul_dsf_gpu.cpp
@@ -59,9 +59,9 @@ int ljd_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
                  const double e_shift, const double f_shift,
                  const double alpha);
 void ljd_gpu_clear();
-int ** ljd_gpu_compute_n(const int ago, const int inum,
-                         const int nall, double **host_x, int *host_type,
-                         double *sublo, double *subhi, tagint *tag, int **nspecial,
+int ** ljd_gpu_compute_n(const int ago, const int inum, const int nall,
+                         double **host_x, int *host_type, double *sublo,
+                         double *subhi, tagint *tag, int **nspecial,
                          tagint **special, const bool eflag, const bool vflag,
                          const bool eatom, const bool vatom, int &host_start,
                          int **ilist, int **jnum, const double cpu_time,
@@ -183,11 +183,12 @@ void PairLJCutCoulDSFGPU::init_style()
   e_shift = erfcc/cut_coul - f_shift*cut_coul;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = ljd_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,
                              offset, force->special_lj, atom->nlocal,
-                             atom->nlocal+atom->nghost, 300, maxspecial,
+                             atom->nlocal+atom->nghost, mnf, maxspecial,
                              cell_size, gpu_mode, screen, cut_ljsq, cut_coulsq,
                              force->special_coul, force->qqrd2e, e_shift,
                              f_shift, alpha);
diff --git a/src/GPU/pair_lj_cut_coul_long_gpu.cpp b/src/GPU/pair_lj_cut_coul_long_gpu.cpp
index 50776de795..34e31fc044 100644
--- a/src/GPU/pair_lj_cut_coul_long_gpu.cpp
+++ b/src/GPU/pair_lj_cut_coul_long_gpu.cpp
@@ -58,8 +58,8 @@ int ljcl_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
                   double *host_special_coul, const double qqrd2e,
                   const double g_ewald);
 void ljcl_gpu_reinit(const int ntypes, double **cutsq, double **host_lj1,
-                    double **host_lj2, double **host_lj3, double **host_lj4,
-                    double **offset, double **host_lj_cutsq);
+                     double **host_lj2, double **host_lj3, double **host_lj4,
+                     double **offset, double **host_lj_cutsq);
 void ljcl_gpu_clear();
 int ** ljcl_gpu_compute_n(const int ago, const int inum,
                           const int nall, double **host_x, int *host_type,
@@ -191,11 +191,12 @@ void PairLJCutCoulLongGPU::init_style()
   if (ncoultablebits) init_tables(cut_coul,cut_respa);
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = ljcl_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,
                               offset, force->special_lj, atom->nlocal,
-                              atom->nlocal+atom->nghost, 300, maxspecial,
+                              atom->nlocal+atom->nghost, mnf, maxspecial,
                               cell_size, gpu_mode, screen, cut_ljsq, cut_coulsq,
                               force->special_coul, force->qqrd2e, g_ewald);
   GPU_EXTRA::check_flag(success,error,world);
diff --git a/src/GPU/pair_lj_cut_coul_msm_gpu.cpp b/src/GPU/pair_lj_cut_coul_msm_gpu.cpp
index 33ba418533..2fd1d55b54 100644
--- a/src/GPU/pair_lj_cut_coul_msm_gpu.cpp
+++ b/src/GPU/pair_lj_cut_coul_msm_gpu.cpp
@@ -48,15 +48,17 @@ int ljcm_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
                   const int nall, const int max_nbors, const int maxspecial,
                   const double cell_size, int &gpu_mode, FILE *screen,
                   double **host_cut_ljsq, double host_cut_coulsq,
-                  double *host_special_coul, const int order, const double qqrd2e);
+                  double *host_special_coul, const int order,
+                  const double qqrd2e);
 void ljcm_gpu_clear();
-int ** ljcm_gpu_compute_n(const int ago, const int inum,
-                          const int nall, double **host_x, int *host_type,
-                          double *sublo, double *subhi, tagint *tag, int **nspecial,
+int ** ljcm_gpu_compute_n(const int ago, const int inum, const int nall,
+                          double **host_x, int *host_type, double *sublo,
+                          double *subhi, tagint *tag, int **nspecial,
                           tagint **special, const bool eflag, const bool vflag,
                           const bool eatom, const bool vatom, int &host_start,
                           int **ilist, int **jnum, const double cpu_time,
-                          bool &success, double *host_q, double *boxlo, double *prd);
+                          bool &success, double *host_q, double *boxlo,
+                          double *prd);
 void ljcm_gpu_compute(const int ago, const int inum, const int nall,
                       double **host_x, int *host_type, int *ilist, int *numj,
                       int **firstneigh, const bool eflag, const bool vflag,
@@ -175,14 +177,15 @@ void PairLJCutCoulMSMGPU::init_style()
   if (ncoultablebits) init_tables(cut_coul,cut_respa);
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = ljcm_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,
                               force->kspace->get_gcons(),
                               force->kspace->get_dgcons(),
                               offset, force->special_lj,
                               atom->nlocal, atom->nlocal+atom->nghost,
-                              300, maxspecial, cell_size, gpu_mode, screen,
+                              mnf, maxspecial, cell_size, gpu_mode, screen,
                               cut_ljsq, cut_coulsq, force->special_coul,
                               force->kspace->order, force->qqrd2e);
   GPU_EXTRA::check_flag(success,error,world);
diff --git a/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp b/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp
index ae93cd9010..93af562ed0 100644
--- a/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp
+++ b/src/GPU/pair_lj_cut_dipole_cut_gpu.cpp
@@ -171,11 +171,12 @@ void PairLJCutDipoleCutGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = dpl_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,
                              offset, force->special_lj, atom->nlocal,
-                             atom->nlocal+atom->nghost, 300, maxspecial,
+                             atom->nlocal+atom->nghost, mnf, maxspecial,
                              cell_size, gpu_mode, screen, cut_ljsq, cut_coulsq,
                              force->special_coul, force->qqrd2e);
   GPU_EXTRA::check_flag(success,error,world);
diff --git a/src/GPU/pair_lj_cut_dipole_long_gpu.cpp b/src/GPU/pair_lj_cut_dipole_long_gpu.cpp
index 8e7d5baddc..9ec2bec258 100644
--- a/src/GPU/pair_lj_cut_dipole_long_gpu.cpp
+++ b/src/GPU/pair_lj_cut_dipole_long_gpu.cpp
@@ -52,29 +52,30 @@ using namespace MathConst;
 // External functions from cuda library for atom decomposition
 
 int dplj_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
-                 double **host_lj2, double **host_lj3, double **host_lj4,
-                 double **offset, double *special_lj, const int nlocal,
-                 const int nall, const int max_nbors, const int maxspecial,
-                 const double cell_size, int &gpu_mode, FILE *screen,
-                 double **host_cut_ljsq, const double host_cut_coulsq,
-                 double *host_special_coul, const double qqrd2e, const double g_ewald);
+                  double **host_lj2, double **host_lj3, double **host_lj4,
+                  double **offset, double *special_lj, const int nlocal,
+                  const int nall, const int max_nbors, const int maxspecial,
+                  const double cell_size, int &gpu_mode, FILE *screen,
+                  double **host_cut_ljsq, const double host_cut_coulsq,
+                  double *host_special_coul, const double qqrd2e,
+                  const double g_ewald);
 void dplj_gpu_clear();
 int ** dplj_gpu_compute_n(const int ago, const int inum,
-                         const int nall, double **host_x, int *host_type,
-                         double *sublo, double *subhi, tagint *tag,
-                         int **nspecial, tagint **special, const bool eflag,
-                         const bool vflag, const bool eatom, const bool vatom,
-                         int &host_start, int **ilist, int **jnum,
-                         const double cpu_time, bool &success,
-                         double *host_q, double **host_mu,
-                         double *boxlo, double *prd);
+                          const int nall, double **host_x, int *host_type,
+                          double *sublo, double *subhi, tagint *tag,
+                          int **nspecial, tagint **special, const bool eflag,
+                          const bool vflag, const bool eatom, const bool vatom,
+                          int &host_start, int **ilist, int **jnum,
+                          const double cpu_time, bool &success,
+                          double *host_q, double **host_mu,
+                          double *boxlo, double *prd);
 void dplj_gpu_compute(const int ago, const int inum,
-                     const int nall, double **host_x, int *host_type,
-                     int *ilist, int *numj, int **firstneigh,
-                     const bool eflag, const bool vflag, const bool eatom,
-                     const bool vatom, int &host_start, const double cpu_time,
-                     bool &success, double *host_q, double **host_mu,
-                     const int nlocal, double *boxlo, double *prd);
+                      const int nall, double **host_x, int *host_type,
+                      int *ilist, int *numj, int **firstneigh,
+                      const bool eflag, const bool vflag, const bool eatom,
+                      const bool vatom, int &host_start, const double cpu_time,
+                      bool &success, double *host_q, double **host_mu,
+                      const int nlocal, double *boxlo, double *prd);
 double dplj_gpu_bytes();
 
 /* ---------------------------------------------------------------------- */
@@ -194,11 +195,12 @@ void PairLJCutDipoleLongGPU::init_style()
   if (ncoultablebits) init_tables(cut_coul,nullptr);
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = dplj_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,
                              offset, force->special_lj, atom->nlocal,
-                             atom->nlocal+atom->nghost, 300, maxspecial,
+                             atom->nlocal+atom->nghost, mnf, maxspecial,
                              cell_size, gpu_mode, screen, cut_ljsq, cut_coulsq,
                              force->special_coul, force->qqrd2e, g_ewald);
   GPU_EXTRA::check_flag(success,error,world);
diff --git a/src/GPU/pair_lj_cut_gpu.cpp b/src/GPU/pair_lj_cut_gpu.cpp
index 2b2773b920..1de70701f0 100644
--- a/src/GPU/pair_lj_cut_gpu.cpp
+++ b/src/GPU/pair_lj_cut_gpu.cpp
@@ -47,13 +47,13 @@ int ljl_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
                  const double cell_size, int &gpu_mode, FILE *screen);
 
 void ljl_gpu_reinit(const int ntypes, double **cutsq, double **host_lj1,
-                   double **host_lj2, double **host_lj3, double **host_lj4,
-                   double **offset);
+                    double **host_lj2, double **host_lj3, double **host_lj4,
+                    double **offset);
 
 void ljl_gpu_clear();
-int ** ljl_gpu_compute_n(const int ago, const int inum,
-                         const int nall, double **host_x, int *host_type,
-                         double *sublo, double *subhi, tagint *tag, int **nspecial,
+int ** ljl_gpu_compute_n(const int ago, const int inum, const int nall,
+                         double **host_x, int *host_type, double *sublo,
+                         double *subhi, tagint *tag, int **nspecial,
                          tagint **special, const bool eflag, const bool vflag,
                          const bool eatom, const bool vatom, int &host_start,
                          int **ilist, int **jnum,
@@ -162,11 +162,12 @@ void PairLJCutGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = ljl_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,
                              offset, force->special_lj, atom->nlocal,
-                             atom->nlocal+atom->nghost, 300, maxspecial,
+                             atom->nlocal+atom->nghost, mnf, maxspecial,
                              cell_size, gpu_mode, screen);
   GPU_EXTRA::check_flag(success,error,world);
 
diff --git a/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp
index 3e852513b2..c63d1a4e91 100644
--- a/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp
+++ b/src/GPU/pair_lj_cut_tip4p_long_gpu.cpp
@@ -210,7 +210,7 @@ void PairLJCutTIP4PLongGPU::init_style()
   if (ncoultablebits) init_tables(cut_coul,cut_respa);
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
 
   // set alpha parameter
@@ -229,10 +229,11 @@ void PairLJCutTIP4PLongGPU::init_style()
       error->warning(FLERR,"Increasing communication cutoff for TIP4P GPU style");
   }
 
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = ljtip4p_long_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,
                              offset, force->special_lj, atom->nlocal,
                              typeH, typeO, alpha, qdist,
-                             atom->nlocal+atom->nghost, 300, maxspecial,
+                             atom->nlocal+atom->nghost, mnf, maxspecial,
                              cell_size, gpu_mode, screen, cut_ljsq,
                              cut_coulsq, cut_coulsqplus,
                              force->special_coul, force->qqrd2e,
diff --git a/src/GPU/pair_lj_expand_coul_long_gpu.cpp b/src/GPU/pair_lj_expand_coul_long_gpu.cpp
index 533f9d9070..af042bef42 100644
--- a/src/GPU/pair_lj_expand_coul_long_gpu.cpp
+++ b/src/GPU/pair_lj_expand_coul_long_gpu.cpp
@@ -50,31 +50,31 @@ using namespace LAMMPS_NS;
 // External functions from cuda library for atom decomposition
 
 int ljecl_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
-                  double **host_lj2, double **host_lj3, double **host_lj4,
-                  double **offset, double **shift, double *special_lj, const int nlocal,
-                  const int nall, const int max_nbors, const int maxspecial,
-                  const double cell_size, int &gpu_mode, FILE *screen,
-                  double **host_cut_ljsq, double host_cut_coulsq,
-                  double *host_special_coul, const double qqrd2e,
-                  const double g_ewald);
+                   double **host_lj2, double **host_lj3, double **host_lj4,
+                   double **offset, double **shift, double *special_lj,
+                   const int nlocal, const int nall, const int max_nbors,
+                   const int maxspecial, const double cell_size,
+                   int &gpu_mode, FILE *screen, double **host_cut_ljsq,
+                   double host_cut_coulsq, double *host_special_coul,
+                   const double qqrd2e, const double g_ewald);
 int ljecl_gpu_reinit(const int ntypes, double **cutsq, double **host_lj1,
-                    double **host_lj2, double **host_lj3, double **host_lj4,
-                    double **offset, double **shift, double **host_lj_cutsq);
+                     double **host_lj2, double **host_lj3, double **host_lj4,
+                     double **offset, double **shift, double **host_lj_cutsq);
 void ljecl_gpu_clear();
 int ** ljecl_gpu_compute_n(const int ago, const int inum,
-                          const int nall, double **host_x, int *host_type,
-                          double *sublo, double *subhi, tagint *tag,
-                          int **nspecial, tagint **special, const bool eflag,
-                          const bool vflag, const bool eatom, const bool vatom,
-                          int &host_start, int **ilist, int **jnum,
-                          const double cpu_time, bool &success, double *host_q,
-                          double *boxlo, double *prd);
+                           const int nall, double **host_x, int *host_type,
+                           double *sublo, double *subhi, tagint *tag,
+                           int **nspecial, tagint **special, const bool eflag,
+                           const bool vflag, const bool eatom, const bool vatom,
+                           int &host_start, int **ilist, int **jnum,
+                           const double cpu_time, bool &success, double *host_q,
+                           double *boxlo, double *prd);
 void ljecl_gpu_compute(const int ago, const int inum, const int nall,
-                      double **host_x, int *host_type, int *ilist, int *numj,
-                      int **firstneigh, const bool eflag, const bool vflag,
-                      const bool eatom, const bool vatom, int &host_start,
-                      const double cpu_time, bool &success, double *host_q,
-                      const int nlocal, double *boxlo, double *prd);
+                       double **host_x, int *host_type, int *ilist, int *numj,
+                       int **firstneigh, const bool eflag, const bool vflag,
+                       const bool eatom, const bool vatom, int &host_start,
+                       const double cpu_time, bool &success, double *host_q,
+                       const int nlocal, double *boxlo, double *prd);
 double ljecl_gpu_bytes();
 
 /* ---------------------------------------------------------------------- */
@@ -191,11 +191,12 @@ void PairLJExpandCoulLongGPU::init_style()
   if (ncoultablebits) init_tables(cut_coul,cut_respa);
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = ljecl_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,
                               offset, shift, force->special_lj, atom->nlocal,
-                              atom->nlocal+atom->nghost, 300, maxspecial,
+                              atom->nlocal+atom->nghost, mnf, maxspecial,
                               cell_size, gpu_mode, screen, cut_ljsq, cut_coulsq,
                               force->special_coul, force->qqrd2e, g_ewald);
   GPU_EXTRA::check_flag(success,error,world);
diff --git a/src/GPU/pair_lj_expand_gpu.cpp b/src/GPU/pair_lj_expand_gpu.cpp
index d3745dce56..87605af1a4 100644
--- a/src/GPU/pair_lj_expand_gpu.cpp
+++ b/src/GPU/pair_lj_expand_gpu.cpp
@@ -47,8 +47,8 @@ int lje_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
                  const int maxspecial, const double cell_size, int &gpu_mode,
                  FILE *screen);
 void lje_gpu_reinit(const int ntypes, double **cutsq, double **host_lj1,
-                   double **host_lj2, double **host_lj3, double **host_lj4,
-                   double **offset, double **shift);
+                    double **host_lj2, double **host_lj3, double **host_lj4,
+                    double **offset, double **shift);
 void lje_gpu_clear();
 int ** lje_gpu_compute_n(const int ago, const int inum, const int nall,
                          double **host_x, int *host_type, double *sublo,
@@ -159,11 +159,12 @@ void PairLJExpandGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = lje_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,
                              offset, shift, force->special_lj, atom->nlocal,
-                             atom->nlocal+atom->nghost, 300, maxspecial,
+                             atom->nlocal+atom->nghost, mnf, maxspecial,
                              cell_size, gpu_mode, screen);
   GPU_EXTRA::check_flag(success,error,world);
 
diff --git a/src/GPU/pair_lj_gromacs_gpu.cpp b/src/GPU/pair_lj_gromacs_gpu.cpp
index 1bffbcd0b9..b45d757ef4 100644
--- a/src/GPU/pair_lj_gromacs_gpu.cpp
+++ b/src/GPU/pair_lj_gromacs_gpu.cpp
@@ -43,16 +43,17 @@ using namespace LAMMPS_NS;
 
 int ljgrm_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
                    double **host_lj2, double **host_lj3, double **host_lj4,
-                   double *special_lj, const int inum,
-                   const int nall, const int max_nbors, const int maxspecial,
+                   double *special_lj, const int inum, const int nall,
+                   const int max_nbors, const int maxspecial,
                    const double cell_size, int &gpu_mode, FILE *screen,
-                   double **host_ljsw1, double **host_ljsw2, double **host_ljsw3,
-                   double **host_ljsw4, double **host_ljsw5,
-                   double **cut_inner, double **cut_innersq);
+                   double **host_ljsw1, double **host_ljsw2,
+                   double **host_ljsw3, double **host_ljsw4,
+                   double **host_ljsw5, double **cut_inner,
+                   double **cut_innersq);
 void ljgrm_gpu_clear();
-int ** ljgrm_gpu_compute_n(const int ago, const int inum_full,
-                           const int nall, double **host_x, int *host_type,
-                           double *sublo, double *subhi, tagint *tag, int **nspecial,
+int ** ljgrm_gpu_compute_n(const int ago, const int inum_full, const int nall,
+                           double **host_x, int *host_type, double *sublo,
+                           double *subhi, tagint *tag, int **nspecial,
                            tagint **special, const bool eflag, const bool vflag,
                            const bool eatom, const bool vatom, int &host_start,
                            int **ilist, int **jnum, const double cpu_time,
@@ -161,12 +162,13 @@ void PairLJGromacsGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
 
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = ljgrm_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,
                                                  force->special_lj, atom->nlocal,
-                               atom->nlocal+atom->nghost, 300, maxspecial,
+                               atom->nlocal+atom->nghost, mnf, maxspecial,
                                cell_size, gpu_mode, screen, ljsw1, ljsw2,
                                ljsw3, ljsw4, ljsw5, cut_inner, cut_inner_sq);
   GPU_EXTRA::check_flag(success,error,world);
diff --git a/src/GPU/pair_lj_sdk_coul_long_gpu.cpp b/src/GPU/pair_lj_sdk_coul_long_gpu.cpp
index a3ba87c82e..97b53fec33 100644
--- a/src/GPU/pair_lj_sdk_coul_long_gpu.cpp
+++ b/src/GPU/pair_lj_sdk_coul_long_gpu.cpp
@@ -195,11 +195,12 @@ void PairLJSDKCoulLongGPU::init_style()
   if (ncoultablebits) init_tables(cut_coul,nullptr);
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = sdkl_gpu_init(atom->ntypes+1, cutsq, lj_type, lj1, lj2, lj3,
                               lj4, offset, force->special_lj, atom->nlocal,
-                              atom->nlocal+atom->nghost, 300, maxspecial,
+                              atom->nlocal+atom->nghost, mnf, maxspecial,
                               cell_size, gpu_mode, screen, cut_ljsq,
                               cut_coulsq, force->special_coul,
                               force->qqrd2e, g_ewald);
diff --git a/src/GPU/pair_lj_sdk_gpu.cpp b/src/GPU/pair_lj_sdk_gpu.cpp
index baf341c25a..cd6f4bc544 100644
--- a/src/GPU/pair_lj_sdk_gpu.cpp
+++ b/src/GPU/pair_lj_sdk_gpu.cpp
@@ -164,11 +164,12 @@ void PairLJSDKGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = sdk_gpu_init(atom->ntypes+1,cutsq,lj_type,lj1,lj2,lj3,lj4,
                              offset, force->special_lj, atom->nlocal,
-                             atom->nlocal+atom->nghost, 300, maxspecial,
+                             atom->nlocal+atom->nghost, mnf, maxspecial,
                              cell_size, gpu_mode, screen);
   GPU_EXTRA::check_flag(success,error,world);
 
diff --git a/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp b/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp
index 6f0ebc58b7..cb7a889ed5 100644
--- a/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp
+++ b/src/GPU/pair_lj_sf_dipole_sf_gpu.cpp
@@ -48,21 +48,21 @@ int dplsf_gpu_init(const int ntypes, double **cutsq, double **host_lj1,
                    double **host_cut_ljsq, double **host_cut_coulsq,
                    double *host_special_coul, const double qqrd2e);
 void dplsf_gpu_clear();
-int ** dplsf_gpu_compute_n(const int ago, const int inum,
-                           const int nall, double **host_x, int *host_type,
-                           double *sublo, double *subhi, tagint *tag, int **nspecial,
+int ** dplsf_gpu_compute_n(const int ago, const int inum, const int nall,
+                           double **host_x, int *host_type, double *sublo,
+                           double *subhi, tagint *tag, int **nspecial,
                            tagint **special, const bool eflag, const bool vflag,
                            const bool eatom, const bool vatom, int &host_start,
                            int **ilist, int **jnum, const double cpu_time,
                            bool &success, double *host_q, double **host_mu,
                            double *boxlo, double *prd);
-void dplsf_gpu_compute(const int ago, const int inum,
-                       const int nall, double **host_x, int *host_type,
-                       int *ilist, int *numj, int **firstneigh,
-                       const bool eflag, const bool vflag, const bool eatom,
-                       const bool vatom, int &host_start, const double cpu_time,
-                       bool &success, double *host_q, double **host_mu, const int nlocal,
-                       double *boxlo, double *prd);
+void dplsf_gpu_compute(const int ago, const int inum, const int nall,
+                       double **host_x, int *host_type, int *ilist, int *numj,
+                       int **firstneigh, const bool eflag, const bool vflag,
+                       const bool eatom, const bool vatom, int &host_start,
+                       const double cpu_time, bool &success, double *host_q,
+                       double **host_mu, const int nlocal, double *boxlo,
+                       double *prd);
 double dplsf_gpu_bytes();
 
 /* ---------------------------------------------------------------------- */
@@ -170,11 +170,12 @@ void PairLJSFDipoleSFGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = dplsf_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,
                                force->special_lj, atom->nlocal,
-                               atom->nlocal+atom->nghost, 300, maxspecial,
+                               atom->nlocal+atom->nghost, mnf, maxspecial,
                                cell_size, gpu_mode, screen, cut_ljsq, cut_coulsq,
                                force->special_coul, force->qqrd2e);
   GPU_EXTRA::check_flag(success,error,world);
diff --git a/src/GPU/pair_mie_cut_gpu.cpp b/src/GPU/pair_mie_cut_gpu.cpp
index e9e6eedde8..e72c12da79 100644
--- a/src/GPU/pair_mie_cut_gpu.cpp
+++ b/src/GPU/pair_mie_cut_gpu.cpp
@@ -47,9 +47,9 @@ int mie_gpu_init(const int ntypes, double **cutsq, double **host_mie1,
                  const int nall, const int max_nbors, const int maxspecial,
                  const double cell_size, int &gpu_mode, FILE *screen);
 void mie_gpu_clear();
-int ** mie_gpu_compute_n(const int ago, const int inum,
-                         const int nall, double **host_x, int *host_type,
-                         double *sublo, double *subhi, tagint *tag, int **nspecial,
+int ** mie_gpu_compute_n(const int ago, const int inum, const int nall,
+                         double **host_x, int *host_type, double *sublo,
+                         double *subhi, tagint *tag, int **nspecial,
                          tagint **special, const bool eflag, const bool vflag,
                          const bool eatom, const bool vatom, int &host_start,
                          int **ilist, int **jnum,
@@ -159,11 +159,12 @@ void PairMIECutGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = mie_gpu_init(atom->ntypes+1, cutsq, mie1, mie2, mie3, mie4,
                              gamA, gamR, offset, force->special_lj, atom->nlocal,
-                             atom->nlocal+atom->nghost, 300, maxspecial,
+                             atom->nlocal+atom->nghost, mnf, maxspecial,
                              cell_size, gpu_mode, screen);
   GPU_EXTRA::check_flag(success,error,world);
 
diff --git a/src/GPU/pair_morse_gpu.cpp b/src/GPU/pair_morse_gpu.cpp
index 75ca5627ba..507edd33f4 100644
--- a/src/GPU/pair_morse_gpu.cpp
+++ b/src/GPU/pair_morse_gpu.cpp
@@ -46,9 +46,9 @@ int mor_gpu_init(const int ntypes, double **cutsq, double **host_morse1,
                  const int nall, const int max_nbors, const int maxspecial,
                  const double cell_size, int &gpu_mode, FILE *screen);
 void mor_gpu_clear();
-int ** mor_gpu_compute_n(const int ago, const int inum,
-                         const int nall, double **host_x, int *host_type,
-                         double *sublo, double *subhi, tagint *tag, int **nspecial,
+int ** mor_gpu_compute_n(const int ago, const int inum, const int nall,
+                         double **host_x, int *host_type, double *sublo,
+                         double *subhi, tagint *tag, int **nspecial,
                          tagint **special, const bool eflag, const bool vflag,
                          const bool eatom, const bool vatom, int &host_start,
                          int **ilist, int **jnum,
@@ -155,11 +155,12 @@ void PairMorseGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = mor_gpu_init(atom->ntypes+1, cutsq, morse1, r0, alpha, d0,
                              offset, force->special_lj, atom->nlocal,
-                             atom->nlocal+atom->nghost, 300, maxspecial,
+                             atom->nlocal+atom->nghost, mnf, maxspecial,
                              cell_size, gpu_mode, screen);
   GPU_EXTRA::check_flag(success,error,world);
 
diff --git a/src/GPU/pair_resquared_gpu.cpp b/src/GPU/pair_resquared_gpu.cpp
index b6c212da6f..90a7af1d0e 100644
--- a/src/GPU/pair_resquared_gpu.cpp
+++ b/src/GPU/pair_resquared_gpu.cpp
@@ -44,16 +44,16 @@ using namespace LAMMPS_NS;
 
 int re_gpu_init(const int ntypes, double **shape, double **well,
                 double **cutsq, double **sigma, double **epsilon,
-                int **form, double **host_lj1,
-                double **host_lj2, double **host_lj3, double **host_lj4,
-                double **offset, double *special_lj, const int nlocal,
-                const int nall,        const int max_nbors, const int maxspecial,
-                const double cell_size,        int &gpu_mode, FILE *screen);
+                int **form, double **host_lj1, double **host_lj2,
+                double **host_lj3, double **host_lj4, double **offset,
+                double *special_lj, const int nlocal, const int nall,
+                const int max_nbors, const int maxspecial,
+                const double cell_size, int &gpu_mode, FILE *screen);
 void re_gpu_clear();
 int ** re_gpu_compute_n(const int ago, const int inum, const int nall,
                         double **host_x, int *host_type, double *sublo,
-                        double *subhi, tagint *tag, int **nspecial, tagint **special,
-                        const bool eflag, const bool vflag,
+                        double *subhi, tagint *tag, int **nspecial,
+                        tagint **special, const bool eflag, const bool vflag,
                         const bool eatom, const bool vatom, int &host_start,
                         int **ilist, int **jnum, const double cpu_time,
                         bool &success, double **host_quat);
@@ -203,12 +203,13 @@ void PairRESquaredGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = re_gpu_init(atom->ntypes+1, shape1, well, cutsq, sigma,
                             epsilon, form, lj1, lj2, lj3, lj4, offset,
                             force->special_lj, atom->nlocal,
-                            atom->nlocal+atom->nghost, 300, maxspecial,
+                            atom->nlocal+atom->nghost, mnf, maxspecial,
                             cell_size, gpu_mode, screen);
   GPU_EXTRA::check_flag(success,error,world);
 
diff --git a/src/GPU/pair_soft_gpu.cpp b/src/GPU/pair_soft_gpu.cpp
index c9eb55157a..66bd6deb8f 100644
--- a/src/GPU/pair_soft_gpu.cpp
+++ b/src/GPU/pair_soft_gpu.cpp
@@ -48,13 +48,13 @@ int soft_gpu_init(const int ntypes, double **cutsq, double **prefactor,
 void soft_gpu_reinit(const int ntypes, double **cutsq, double **host_prefactor,
                      double **host_cut);
 void soft_gpu_clear();
-int ** soft_gpu_compute_n(const int ago, const int inum,
-                           const int nall, double **host_x, int *host_type,
-                           double *sublo, double *subhi, tagint *tag, int **nspecial,
-                           tagint **special, const bool eflag, const bool vflag,
-                           const bool eatom, const bool vatom, int &host_start,
-                           int **ilist, int **jnum,
-                           const double cpu_time, bool &success);
+int ** soft_gpu_compute_n(const int ago, const int inum, const int nall,
+                          double **host_x, int *host_type, double *sublo,
+                          double *subhi, tagint *tag, int **nspecial,
+                          tagint **special, const bool eflag, const bool vflag,
+                          const bool eatom, const bool vatom, int &host_start,
+                          int **ilist, int **jnum,
+                          const double cpu_time, bool &success);
 void soft_gpu_compute(const int ago, const int inum, const int nall,
                        double **host_x, int *host_type, int *ilist, int *numj,
                        int **firstneigh, const bool eflag, const bool vflag,
@@ -160,11 +160,12 @@ void PairSoftGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = soft_gpu_init(atom->ntypes+1, cutsq, prefactor, cut,
                               force->special_lj, atom->nlocal,
-                              atom->nlocal+atom->nghost, 300, maxspecial,
+                              atom->nlocal+atom->nghost, mnf, maxspecial,
                               cell_size, gpu_mode, screen);
   GPU_EXTRA::check_flag(success,error,world);
 
diff --git a/src/GPU/pair_sw_gpu.cpp b/src/GPU/pair_sw_gpu.cpp
index 3d851121e0..b819580488 100644
--- a/src/GPU/pair_sw_gpu.cpp
+++ b/src/GPU/pair_sw_gpu.cpp
@@ -38,31 +38,27 @@ using namespace LAMMPS_NS;
 
 // External functions from cuda library for atom decomposition
 
-int sw_gpu_init(const int ntypes, const int inum, const int nall, const int max_nbors,
-                const double cell_size, int &gpu_mode, FILE *screen,
-                int* host_map, const int nelements, int*** host_elem2param, const int nparams,
-                const double* sw_epsilon, const double* sw_sigma,
-                const double* sw_lambda, const double* sw_gamma,
-                const double* sw_costheta, const double* sw_biga,
-                const double* sw_bigb, const double* sw_powerp,
-                const double* sw_powerq, const double* sw_cut,
-                const double* sw_cutsq);
+int sw_gpu_init(const int ntypes, const int inum, const int nall,
+                const int max_nbors, const double cell_size, int &gpu_mode,
+                FILE *screen, double **ncutsq, double **ncut, double **sigma,
+                double **powerp, double **powerq, double **sigma_gamma,
+                double **c1, double **c2, double **c3,double **c4,
+                double **c5, double **c6, double ***lambda_epsilon,
+                double ***costheta, const int *map, int ***e2param);
 void sw_gpu_clear();
-int ** sw_gpu_compute_n(const int ago, const int inum,
-                        const int nall, double **host_x, int *host_type,
-                        double *sublo, double *subhi, tagint *tag, int **nspecial,
+int ** sw_gpu_compute_n(const int ago, const int inum, const int nall,
+                        double **host_x, int *host_type, double *sublo,
+                        double *subhi, tagint *tag, int **nspecial,
                         tagint **special, const bool eflag, const bool vflag,
                         const bool eatom, const bool vatom, int &host_start,
                         int **ilist, int **jnum,
                         const double cpu_time, bool &success);
-void sw_gpu_compute(const int ago, const int nloc, const int nall, const int ln,
-                    double **host_x, int *host_type, int *ilist, int *numj,
-                    int **firstneigh, const bool eflag, const bool vflag,
-                    const bool eatom, const bool vatom, int &host_start,
-                    const double cpu_time, bool &success);
+void sw_gpu_compute(const int ago, const int nloc, const int nall,
+                    const int ln, double **host_x, int *host_type, int *ilist,
+                    int *numj, int **firstneigh, const bool eflag,
+                    const bool vflag, const bool eatom, const bool vatom,
+                    int &host_start, const double cpu_time, bool &success);
 double sw_gpu_bytes();
-extern double lmp_gpu_forces(double **f, double **tor, double *eatom,
-                             double **vatom, double *virial, double &ecoul);
 
 #define MAXLINE 1024
 #define DELTA 4
@@ -159,55 +155,84 @@ void PairSWGPU::init_style()
   if (force->newton_pair != 0)
     error->all(FLERR,"Pair style sw/gpu requires newton pair off");
 
-  double *epsilon, *sigma, *lambda, *gamma;
-  double *biga, *bigb, *powerp, *powerq;
-  double *_cut, *_cutsq, *costheta;
-  epsilon = sigma = lambda = gamma = nullptr;
-  biga = bigb = powerp = powerq = nullptr;
-  _cut = _cutsq = costheta = nullptr;
+  double **c1, **c2, **c3, **c4, **c5, **c6;
+  double **ncutsq, **ncut, **sigma, **powerp, **powerq, **sigma_gamma;
+  double ***lambda_epsilon, ***costheta;
+  c1 = c2 = c3 = c4 = c5 = c6 = nullptr;
+  ncutsq = ncut = sigma = powerp = powerq = sigma_gamma = nullptr;
+  lambda_epsilon = costheta = nullptr;
 
-  memory->create(epsilon,nparams,"pair:epsilon");
-  memory->create(sigma,nparams,"pair:sigma");
-  memory->create(lambda,nparams,"pair:lambda");
-  memory->create(gamma,nparams,"pair:gamma");
-  memory->create(biga,nparams,"pair:biga");
-  memory->create(bigb,nparams,"pair:bigb");
-  memory->create(powerp,nparams,"pair:powerp");
-  memory->create(powerq,nparams,"pair:powerq");
-  memory->create(_cut,nparams,"pair:_cut");
-  memory->create(_cutsq,nparams,"pair:_cutsq");
-  memory->create(costheta,nparams,"pair:costheta");
+  const int tp1 = atom->ntypes + 1;
 
-  for (int i = 0; i < nparams; i++) {
-    epsilon[i] = params[i].epsilon;
-    sigma[i] = params[i].sigma;
-    lambda[i] = params[i].lambda;
-    gamma[i] = params[i].gamma;
-    biga[i] = params[i].biga;
-    bigb[i] = params[i].bigb;
-    powerp[i] = params[i].powerp;
-    powerq[i] = params[i].powerq;
-    _cut[i] = params[i].cut;
-    _cutsq[i] = params[i].cutsq;
-    costheta[i] = params[i].costheta;
+  memory->create(ncutsq, tp1, tp1, "pair:ncutsq");
+  memory->create(ncut, tp1, tp1, "pair:ncut");
+  memory->create(sigma, tp1, tp1, "pair:sigma");
+  memory->create(powerp, tp1, tp1, "pair:powerp");
+  memory->create(powerq, tp1, tp1, "pair:powerq");
+  memory->create(sigma_gamma, tp1, tp1, "pair:sigma_gamma");
+  memory->create(c1, tp1, tp1, "pair:c1");
+  memory->create(c2, tp1, tp1, "pair:c2");
+  memory->create(c3, tp1, tp1, "pair:c3");
+  memory->create(c4, tp1, tp1, "pair:c4");
+  memory->create(c5, tp1, tp1, "pair:c5");
+  memory->create(c6, tp1, tp1, "pair:c6");
+  memory->create(lambda_epsilon, tp1, tp1, tp1, "pair:lambda_epsilon");
+  memory->create(costheta, tp1, tp1, tp1, "pair:costheta");
+
+  for (int ii = 1; ii < tp1; ii++) {
+    int i = map[ii];
+    for (int jj = 1; jj < tp1; jj++) {
+      int j = map[jj];
+      if (i < 0 || j < 0)
+        continue;
+      else {
+        int ijparam = elem3param[i][j][j];
+        ncutsq[ii][jj] = params[ijparam].cutsq;
+        ncut[ii][jj] = params[ijparam].cut;
+        sigma[ii][jj] = params[ijparam].sigma;
+        powerp[ii][jj] = params[ijparam].powerp;
+        powerq[ii][jj] = params[ijparam].powerq;
+        sigma_gamma[ii][jj] = params[ijparam].sigma_gamma;
+        c1[ii][jj] = params[ijparam].c1;
+        c2[ii][jj] = params[ijparam].c2;
+        c3[ii][jj] = params[ijparam].c3;
+        c4[ii][jj] = params[ijparam].c4;
+        c5[ii][jj] = params[ijparam].c5;
+        c6[ii][jj] = params[ijparam].c6;
+      }
+
+      for (int kk = 1; kk < tp1; kk++) {
+        int k = map[kk];
+        if (k < 0)
+          continue;
+        else {
+          int ijkparam = elem3param[i][j][k];
+          costheta[ii][jj][kk] = params[ijkparam].costheta;
+          lambda_epsilon[ii][jj][kk] = params[ijkparam].lambda_epsilon;
+        }
+      }
+    }
   }
 
-  int success = sw_gpu_init(atom->ntypes+1, atom->nlocal, atom->nlocal+atom->nghost, 300,
-                            cell_size, gpu_mode, screen, map, nelements,
-                            elem2param, nparams, epsilon,
-                            sigma, lambda, gamma, costheta, biga, bigb,
-                            powerp, powerq, _cut, _cutsq);
+  int mnf = 5e-2 * neighbor->oneatom;
+  int success = sw_gpu_init(tp1, atom->nlocal, atom->nlocal+atom->nghost, mnf,
+                            cell_size, gpu_mode, screen, ncutsq, ncut, sigma,
+                            powerp, powerq, sigma_gamma,  c1, c2, c3, c4, c5,
+                            c6, lambda_epsilon, costheta, map, elem3param);
 
-  memory->destroy(epsilon);
+  memory->destroy(ncutsq);
+  memory->destroy(ncut);
   memory->destroy(sigma);
-  memory->destroy(lambda);
-  memory->destroy(gamma);
-  memory->destroy(biga);
-  memory->destroy(bigb);
   memory->destroy(powerp);
   memory->destroy(powerq);
-  memory->destroy(_cut);
-  memory->destroy(_cutsq);
+  memory->destroy(sigma_gamma);
+  memory->destroy(c1);
+  memory->destroy(c2);
+  memory->destroy(c3);
+  memory->destroy(c4);
+  memory->destroy(c5);
+  memory->destroy(c6);
+  memory->destroy(lambda_epsilon);
   memory->destroy(costheta);
 
   GPU_EXTRA::check_flag(success,error,world);
@@ -218,7 +243,6 @@ void PairSWGPU::init_style()
     neighbor->requests[irequest]->full = 1;
     neighbor->requests[irequest]->ghost = 1;
   }
-
   if (comm->cutghostuser < (2.0*cutmax + neighbor->skin)) {
     comm->cutghostuser=2.0*cutmax + neighbor->skin;
     if (comm->me == 0)
diff --git a/src/GPU/pair_table_gpu.cpp b/src/GPU/pair_table_gpu.cpp
index e3cb740e0e..6c5bb48e26 100644
--- a/src/GPU/pair_table_gpu.cpp
+++ b/src/GPU/pair_table_gpu.cpp
@@ -229,11 +229,12 @@ void PairTableGPU::init_style()
   }
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = table_gpu_init(atom->ntypes+1, cutsq, table_coeffs, table_data,
                                force->special_lj, atom->nlocal,
-                               atom->nlocal+atom->nghost, 300, maxspecial,
+                               atom->nlocal+atom->nghost, mnf, maxspecial,
                                cell_size, gpu_mode, screen, tabstyle, ntables,
                                tablength);
   GPU_EXTRA::check_flag(success,error,world);
@@ -243,7 +244,6 @@ void PairTableGPU::init_style()
     neighbor->requests[irequest]->half = 0;
     neighbor->requests[irequest]->full = 1;
   }
-
   memory->destroy(table_coeffs);
   memory->destroy(table_data);
 }
diff --git a/src/GPU/pair_tersoff_gpu.cpp b/src/GPU/pair_tersoff_gpu.cpp
index 8758150956..c2f3413d3d 100644
--- a/src/GPU/pair_tersoff_gpu.cpp
+++ b/src/GPU/pair_tersoff_gpu.cpp
@@ -41,7 +41,7 @@ using namespace LAMMPS_NS;
 int tersoff_gpu_init(const int ntypes, const int inum, const int nall,
                      const int max_nbors, const double cell_size, int &gpu_mode,
                      FILE *screen, int* host_map, const int nelements,
-                     int*** host_elem2param, const int nparams,
+                     int*** host_elem3param, const int nparams,
                      const double* ts_lam1, const double* ts_lam2,
                      const double* ts_lam3, const double* ts_powermint,
                      const double* ts_biga, const double* ts_bigb,
@@ -66,8 +66,6 @@ void tersoff_gpu_compute(const int ago, const int nlocal, const int nall,
                     const bool vflag, const bool eatom, const bool vatom,
                     int &host_start, const double cpu_time, bool &success);
 double tersoff_gpu_bytes();
-extern double lmp_gpu_forces(double **f, double **tor, double *eatom,
-                             double **vatom, double *virial, double &ecoul);
 
 #define MAXLINE 1024
 #define DELTA 4
@@ -216,10 +214,11 @@ void PairTersoffGPU::init_style()
     _cutsq[i] = params[i].cutsq;
   }
 
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = tersoff_gpu_init(atom->ntypes+1, atom->nlocal,
-                                 atom->nlocal+atom->nghost, 300,
+                                 atom->nlocal+atom->nghost, mnf,
                                  cell_size, gpu_mode, screen, map, nelements,
-                                 elem2param, nparams, lam1, lam2, lam3,
+                                 elem3param, nparams, lam1, lam2, lam3,
                                  powermint, biga, bigb, bigr, bigd,
                                  c1, c2, c3, c4, c, d, h, gamma,
                                  beta, powern, _cutsq);
@@ -252,7 +251,6 @@ void PairTersoffGPU::init_style()
     neighbor->requests[irequest]->full = 1;
     neighbor->requests[irequest]->ghost = 1;
   }
-
   if (comm->cutghostuser < (2.0*cutmax + neighbor->skin)) {
     comm->cutghostuser = 2.0*cutmax + neighbor->skin;
     if (comm->me == 0)
diff --git a/src/GPU/pair_tersoff_mod_gpu.cpp b/src/GPU/pair_tersoff_mod_gpu.cpp
index 71734c1c09..6a5e9892ec 100644
--- a/src/GPU/pair_tersoff_mod_gpu.cpp
+++ b/src/GPU/pair_tersoff_mod_gpu.cpp
@@ -40,12 +40,13 @@ using namespace LAMMPS_NS;
 
 int tersoff_mod_gpu_init(const int ntypes, const int inum, const int nall,
   const int max_nbors, const double cell_size, int &gpu_mode, FILE *screen,
-  int* host_map, const int nelements, int*** host_elem2param, const int nparams,
+  int* host_map, const int nelements, int*** host_elem3param, const int nparams,
   const double* ts_lam1, const double* ts_lam2, const double* ts_lam3,
   const double* ts_powermint, const double* ts_biga, const double* ts_bigb,
-  const double* ts_bigr, const double* ts_bigd, const double* ts_c1, const double* ts_c2,
-  const double* ts_c3, const double* ts_c4, const double* ts_c5, const double* ts_h,
-  const double* ts_beta, const double* ts_powern, const double* ts_powern_del,
+  const double* ts_bigr, const double* ts_bigd, const double* ts_c1,
+  const double* ts_c2, const double* ts_c3, const double* ts_c4,
+  const double* ts_c5, const double* ts_h, const double* ts_beta,
+  const double* ts_powern, const double* ts_powern_del,
   const double* ts_ca1, const double* ts_cutsq);
 void tersoff_mod_gpu_clear();
 int ** tersoff_mod_gpu_compute_n(const int ago, const int inum_full,
@@ -61,8 +62,6 @@ void tersoff_mod_gpu_compute(const int ago, const int nlocal, const int nall,
                     const bool vflag, const bool eatom, const bool vatom,
                     int &host_start, const double cpu_time, bool &success);
 double tersoff_mod_gpu_bytes();
-extern double lmp_gpu_forces(double **f, double **tor, double *eatom,
-                             double **vatom, double *virial, double &ecoul);
 
 /* ---------------------------------------------------------------------- */
 
@@ -208,10 +207,11 @@ void PairTersoffMODGPU::init_style()
     _cutsq[i] = params[i].cutsq;
   }
 
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = tersoff_mod_gpu_init(atom->ntypes+1, atom->nlocal,
-                                 atom->nlocal+atom->nghost, 300,
+                                 atom->nlocal+atom->nghost, mnf,
                                  cell_size, gpu_mode, screen, map, nelements,
-                                 elem2param, nparams, lam1, lam2, lam3,
+                                 elem3param, nparams, lam1, lam2, lam3,
                                  powermint, biga, bigb, bigr, bigd,
                                  c1, c2, c3, c4, c5, h, beta, powern,
                                  powern_del, ca1, _cutsq);
@@ -244,7 +244,6 @@ void PairTersoffMODGPU::init_style()
     neighbor->requests[irequest]->full = 1;
     neighbor->requests[irequest]->ghost = 1;
   }
-
   if (comm->cutghostuser < (2.0*cutmax + neighbor->skin)) {
     comm->cutghostuser = 2.0*cutmax + neighbor->skin;
     if (comm->me == 0)
diff --git a/src/GPU/pair_tersoff_zbl_gpu.cpp b/src/GPU/pair_tersoff_zbl_gpu.cpp
index e662159fa8..0c56212fef 100644
--- a/src/GPU/pair_tersoff_zbl_gpu.cpp
+++ b/src/GPU/pair_tersoff_zbl_gpu.cpp
@@ -41,7 +41,7 @@ using namespace LAMMPS_NS;
 int tersoff_zbl_gpu_init(const int ntypes, const int inum, const int nall,
                      const int max_nbors, const double cell_size, int &gpu_mode,
                      FILE *screen, int* host_map, const int nelements,
-                     int*** host_elem2param, const int nparams,
+                     int*** host_elem3param, const int nparams,
                      const double* ts_lam1, const double* ts_lam2,
                      const double* ts_lam3, const double* ts_powermint,
                      const double* ts_biga, const double* ts_bigb,
@@ -69,8 +69,6 @@ void tersoff_zbl_gpu_compute(const int ago, const int nlocal, const int nall,
                     const bool vflag, const bool eatom, const bool vatom,
                     int &host_start, const double cpu_time, bool &success);
 double tersoff_zbl_gpu_bytes();
-extern double lmp_gpu_forces(double **f, double **tor, double *eatom,
-                             double **vatom, double *virial, double &ecoul);
 
 /* ---------------------------------------------------------------------- */
 
@@ -225,10 +223,11 @@ void PairTersoffZBLGPU::init_style()
     _cutsq[i] = params[i].cutsq;
   }
 
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = tersoff_zbl_gpu_init(atom->ntypes+1, atom->nlocal,
-                                 atom->nlocal+atom->nghost, 300,
+                                 atom->nlocal+atom->nghost, mnf,
                                  cell_size, gpu_mode, screen, map, nelements,
-                                 elem2param, nparams, lam1, lam2, lam3,
+                                 elem3param, nparams, lam1, lam2, lam3,
                                  powermint, biga, bigb, bigr, bigd,
                                  c1, c2, c3, c4, c, d, h, gamma,
                                  beta, powern, Z_i, Z_j, ZBLcut, ZBLexpscale,
@@ -266,7 +265,6 @@ void PairTersoffZBLGPU::init_style()
     neighbor->requests[irequest]->full = 1;
     neighbor->requests[irequest]->ghost = 1;
   }
-
   if (comm->cutghostuser < (2.0*cutmax + neighbor->skin)) {
     comm->cutghostuser = 2.0*cutmax + neighbor->skin;
     if (comm->me == 0)
diff --git a/src/GPU/pair_ufm_gpu.cpp b/src/GPU/pair_ufm_gpu.cpp
index 87354acda9..47a32f7fc2 100644
--- a/src/GPU/pair_ufm_gpu.cpp
+++ b/src/GPU/pair_ufm_gpu.cpp
@@ -43,28 +43,27 @@ using namespace LAMMPS_NS;
 // External functions from cuda library for atom decomposition
 
 int ufml_gpu_init(const int ntypes, double **cutsq, double **host_uf1,
-                 double **host_uf2, double **host_uf3,
-                 double **offset, double *special_lj, const int nlocal,
-                 const int nall, const int max_nbors, const int maxspecial,
-                 const double cell_size, int &gpu_mode, FILE *screen);
+                  double **host_uf2, double **host_uf3,
+                  double **offset, double *special_lj, const int nlocal,
+                  const int nall, const int max_nbors, const int maxspecial,
+                  const double cell_size, int &gpu_mode, FILE *screen);
 
 int ufml_gpu_reinit(const int ntypes, double **cutsq, double **host_uf1,
-                   double **host_uf2, double **host_uf3,
-                   double **offset);
+                    double **host_uf2, double **host_uf3, double **offset);
 
 void ufml_gpu_clear();
-int ** ufml_gpu_compute_n(const int ago, const int inum,
-                         const int nall, double **host_x, int *host_type,
-                         double *sublo, double *subhi, tagint *tag, int **nspecial,
-                         tagint **special, const bool eflag, const bool vflag,
-                         const bool eatom, const bool vatom, int &host_start,
-                         int **ilist, int **jnum,
-                         const double cpu_time, bool &success);
+int ** ufml_gpu_compute_n(const int ago, const int inum, const int nall,
+                          double **host_x, int *host_type, double *sublo,
+                          double *subhi, tagint *tag, int **nspecial,
+                          tagint **special, const bool eflag, const bool vflag,
+                          const bool eatom, const bool vatom, int &host_start,
+                          int **ilist, int **jnum,
+                          const double cpu_time, bool &success);
 void ufml_gpu_compute(const int ago, const int inum, const int nall,
-                     double **host_x, int *host_type, int *ilist, int *numj,
-                     int **firstneigh, const bool eflag, const bool vflag,
-                     const bool eatom, const bool vatom, int &host_start,
-                     const double cpu_time, bool &success);
+                      double **host_x, int *host_type, int *ilist, int *numj,
+                      int **firstneigh, const bool eflag, const bool vflag,
+                      const bool eatom, const bool vatom, int &host_start,
+                      const double cpu_time, bool &success);
 double ufml_gpu_bytes();
 
 /* ---------------------------------------------------------------------- */
@@ -164,11 +163,12 @@ void PairUFMGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = ufml_gpu_init(atom->ntypes+1, cutsq, uf1, uf2, uf3,
                              offset, force->special_lj, atom->nlocal,
-                             atom->nlocal+atom->nghost, 300, maxspecial,
+                             atom->nlocal+atom->nghost, mnf, maxspecial,
                              cell_size, gpu_mode, screen);
   GPU_EXTRA::check_flag(success,error,world);
 
diff --git a/src/GPU/pair_vashishta_gpu.cpp b/src/GPU/pair_vashishta_gpu.cpp
index df17b2091a..b3c703952f 100644
--- a/src/GPU/pair_vashishta_gpu.cpp
+++ b/src/GPU/pair_vashishta_gpu.cpp
@@ -38,34 +38,34 @@ using namespace LAMMPS_NS;
 
 // External functions from cuda library for atom decomposition
 
-int vashishta_gpu_init(const int ntypes, const int inum, const int nall, const int max_nbors,
-                const double cell_size, int &gpu_mode, FILE *screen,
-                int* host_map, const int nelements, int*** host_elem2param, const int nparams,
-                const double* cutsq, const double* r0,
-                const double* gamma, const double* eta,
-                const double* lam1inv, const double* lam4inv,
-                const double* zizj, const double* mbigd,
-                const double* dvrc, const double* big6w,
-                const double* heta, const double* bigh,
-                const double* bigw, const double* c0,
-                const double* costheta, const double* bigb,
-                const double* big2b, const double* bigc);
+int vashishta_gpu_init(const int ntypes, const int inum, const int nall,
+                       const int max_nbors, const double cell_size,
+                       int &gpu_mode, FILE *screen, int* host_map,
+                       const int nelements, int*** host_elem3param,
+                       const int nparams, const double* cutsq, const double* r0,
+                       const double* gamma, const double* eta,
+                       const double* lam1inv, const double* lam4inv,
+                       const double* zizj, const double* mbigd,
+                       const double* dvrc, const double* big6w,
+                       const double* heta, const double* bigh,
+                       const double* bigw, const double* c0,
+                       const double* costheta, const double* bigb,
+                       const double* big2b, const double* bigc);
 void vashishta_gpu_clear();
-int ** vashishta_gpu_compute_n(const int ago, const int inum,
-                        const int nall, double **host_x, int *host_type,
-                        double *sublo, double *subhi, tagint *tag, int **nspecial,
+int ** vashishta_gpu_compute_n(const int ago, const int inum, const int nall,
+                        double **host_x, int *host_type, double *sublo,
+                        double *subhi, tagint *tag, int **nspecial,
                         tagint **special, const bool eflag, const bool vflag,
                         const bool eatom, const bool vatom, int &host_start,
                         int **ilist, int **jnum,
                         const double cpu_time, bool &success);
-void vashishta_gpu_compute(const int ago, const int nloc, const int nall, const int ln,
-                    double **host_x, int *host_type, int *ilist, int *numj,
-                    int **firstneigh, const bool eflag, const bool vflag,
-                    const bool eatom, const bool vatom, int &host_start,
-                    const double cpu_time, bool &success);
+void vashishta_gpu_compute(const int ago, const int nloc, const int nall,
+                           const int ln, double **host_x, int *host_type,
+                           int *ilist, int *numj, int **firstneigh,
+                           const bool eflag, const bool vflag,
+                           const bool eatom, const bool vatom, int &host_start,
+                           const double cpu_time, bool &success);
 double vashishta_gpu_bytes();
-extern double lmp_gpu_forces(double **f, double **tor, double *eatom,
-                             double **vatom, double *virial, double &ecoul);
 
 /* ---------------------------------------------------------------------- */
 
@@ -214,9 +214,10 @@ void PairVashishtaGPU::init_style()
     big2b[i] = params[i].big2b;
     bigc[i] = params[i].bigc;
   }
-  int success = vashishta_gpu_init(atom->ntypes+1, atom->nlocal, atom->nlocal+atom->nghost, 500,
+  int mnf = 5e-2 * neighbor->oneatom;
+  int success = vashishta_gpu_init(atom->ntypes+1, atom->nlocal, atom->nlocal+atom->nghost, mnf,
                             cell_size, gpu_mode, screen, map, nelements,
-                            elem2param, nparams, cutsq, r0, gamma, eta, lam1inv,
+                            elem3param, nparams, cutsq, r0, gamma, eta, lam1inv,
                             lam4inv, zizj, mbigd, dvrc, big6w, heta, bigh, bigw,
                             c0, costheta, bigb, big2b, bigc);
   memory->destroy(cutsq);
@@ -246,7 +247,6 @@ void PairVashishtaGPU::init_style()
     neighbor->requests[irequest]->full = 1;
     neighbor->requests[irequest]->ghost = 1;
   }
-
   if (comm->cutghostuser < (2.0*cutmax + neighbor->skin)) {
     comm->cutghostuser=2.0*cutmax + neighbor->skin;
     if (comm->me == 0)
diff --git a/src/GPU/pair_yukawa_colloid_gpu.cpp b/src/GPU/pair_yukawa_colloid_gpu.cpp
index 8da3b48dd5..3ac5f6c693 100644
--- a/src/GPU/pair_yukawa_colloid_gpu.cpp
+++ b/src/GPU/pair_yukawa_colloid_gpu.cpp
@@ -41,24 +41,27 @@ using namespace LAMMPS_NS;
 // External functions from cuda library for atom decomposition
 
 int ykcolloid_gpu_init(const int ntypes, double **cutsq, double **host_a,
-                 double **host_offset, double *special_lj, const int inum,
-                 const int nall, const int max_nbors,  const int maxspecial,
-                 const double cell_size, int &gpu_mode, FILE *screen,
-                 const double kappa);
+                       double **host_offset, double *special_lj, const int inum,
+                       const int nall, const int max_nbors,
+                       const int maxspecial, const double cell_size,
+                       int &gpu_mode, FILE *screen, const double kappa);
 void ykcolloid_gpu_clear();
 int ** ykcolloid_gpu_compute_n(const int ago, const int inum_full,
-                        const int nall, double **host_x, int *host_type,
-                        double *sublo, double *subhi, tagint *tag, int **nspecial,
-                        tagint **special, const bool eflag, const bool vflag,
-                        const bool eatom, const bool vatom, int &host_start,
-                        int **ilist, int **jnum, const double cpu_time,
-                        bool &success, double *host_rad);
+                               const int nall, double **host_x, int *host_type,
+                               double *sublo, double *subhi, tagint *tag,
+                               int **nspecial, tagint **special,
+                               const bool eflag, const bool vflag,
+                               const bool eatom, const bool vatom,
+                               int &host_start, int **ilist, int **jnum,
+                               const double cpu_time, bool &success,
+                               double *host_rad);
 void ykcolloid_gpu_compute(const int ago, const int inum_full,
-                     const int nall, double **host_x, int *host_type,
-                     int *ilist, int *numj, int **firstneigh,
-                     const bool eflag, const bool vflag,
-                     const bool eatom, const bool vatom, int &host_start,
-                     const double cpu_time, bool &success, double *host_rad);
+                           const int nall, double **host_x, int *host_type,
+                           int *ilist, int *numj, int **firstneigh,
+                           const bool eflag, const bool vflag,
+                           const bool eatom, const bool vatom, int &host_start,
+                           const double cpu_time, bool &success,
+                           double *host_rad);
 double ykcolloid_gpu_bytes();
 
 /* ---------------------------------------------------------------------- */
@@ -165,11 +168,12 @@ void PairYukawaColloidGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = ykcolloid_gpu_init(atom->ntypes+1, cutsq, a,
                                    offset, force->special_lj, atom->nlocal,
-                                   atom->nlocal+atom->nghost, 300, maxspecial,
+                                   atom->nlocal+atom->nghost, mnf, maxspecial,
                                    cell_size, gpu_mode, screen, kappa);
   GPU_EXTRA::check_flag(success,error,world);
 
diff --git a/src/GPU/pair_yukawa_gpu.cpp b/src/GPU/pair_yukawa_gpu.cpp
index 8c133b068e..8558b57cd8 100644
--- a/src/GPU/pair_yukawa_gpu.cpp
+++ b/src/GPU/pair_yukawa_gpu.cpp
@@ -49,10 +49,10 @@ void yukawa_gpu_clear();
 int ** yukawa_gpu_compute_n(const int ago, const int inum_full, const int nall,
                             double **host_x, int *host_type, double *sublo,
                             double *subhi, tagint *tag, int **nspecial,
-                            tagint **special, const bool eflag, const bool vflag,
-                            const bool eatom, const bool vatom,
-                            int &host_start, int **ilist, int **jnum,
-                            const double cpu_time, bool &success);
+                            tagint **special, const bool eflag,
+                            const bool vflag, const bool eatom,
+                            const bool vatom, int &host_start, int **ilist,
+                            int **jnum, const double cpu_time, bool &success);
 void yukawa_gpu_compute(const int ago, const int inum_full, const int nall,
                         double **host_x, int *host_type, int *ilist, int *numj,
                         int **firstneigh, const bool eflag, const bool vflag,
@@ -157,11 +157,12 @@ void PairYukawaGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = yukawa_gpu_init(atom->ntypes+1, cutsq, kappa, a,
                                 offset, force->special_lj, atom->nlocal,
-                                atom->nlocal+atom->nghost, 300, maxspecial,
+                                atom->nlocal+atom->nghost, mnf, maxspecial,
                                 cell_size, gpu_mode, screen);
   GPU_EXTRA::check_flag(success,error,world);
 
diff --git a/src/GPU/pair_zbl_gpu.cpp b/src/GPU/pair_zbl_gpu.cpp
index eda0c26614..97a859a5bf 100644
--- a/src/GPU/pair_zbl_gpu.cpp
+++ b/src/GPU/pair_zbl_gpu.cpp
@@ -50,9 +50,9 @@ int zbl_gpu_init(const int ntypes, double **cutsq, double **host_sw1,
                  const int maxspecial, const double cell_size,
                  int &gpu_mode, FILE *screen);
 void zbl_gpu_clear();
-int ** zbl_gpu_compute_n(const int ago, const int inum,
-                         const int nall, double **host_x, int *host_type,
-                         double *sublo, double *subhi, tagint *tag, int **nspecial,
+int ** zbl_gpu_compute_n(const int ago, const int inum, const int nall,
+                         double **host_x, int *host_type, double *sublo,
+                         double *subhi, tagint *tag, int **nspecial,
                          tagint **special, const bool eflag, const bool vflag,
                          const bool eatom, const bool vatom, int &host_start,
                          int **ilist, int **jnum,
@@ -163,13 +163,14 @@ void PairZBLGPU::init_style()
   cut_globalsq = cut_global * cut_global;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
+  int mnf = 5e-2 * neighbor->oneatom;
   int success = zbl_gpu_init(atom->ntypes+1, cutsq, sw1, sw2, sw3, sw4,
                              sw5, d1a, d2a, d3a, d4a, zze,
                              cut_globalsq, cut_innersq, cut_inner,
                              atom->nlocal, atom->nlocal+atom->nghost,
-                             300, maxspecial, cell_size, gpu_mode, screen);
+                             mnf, maxspecial, cell_size, gpu_mode, screen);
   GPU_EXTRA::check_flag(success,error,world);
 
   if (gpu_mode == GPU_FORCE) {
diff --git a/src/GPU/pppm_gpu.cpp b/src/GPU/pppm_gpu.cpp
index cc7ef8841e..d6a827354c 100644
--- a/src/GPU/pppm_gpu.cpp
+++ b/src/GPU/pppm_gpu.cpp
@@ -80,9 +80,9 @@ FFT_SCALAR* PPPM_GPU_API(init)(const int nlocal, const int nall, FILE *screen,
                                const bool respa, int &success);
 void PPPM_GPU_API(clear)(const double poisson_time);
 int PPPM_GPU_API(spread)(const int ago, const int nlocal, const int nall,
-                      double **host_x, int *host_type, bool &success,
-                      double *host_q, double *boxlo, const double delxinv,
-                      const double delyinv, const double delzinv);
+                         double **host_x, int *host_type, bool &success,
+                         double *host_q, double *boxlo, const double delxinv,
+                         const double delyinv, const double delzinv);
 void PPPM_GPU_API(interp)(const FFT_SCALAR qqrd2e_scale);
 double PPPM_GPU_API(bytes)();
 void PPPM_GPU_API(forces)(double **f);
@@ -149,7 +149,7 @@ void PPPMGPU::init()
   // GPU precision specific init
 
   bool respa_value=false;
-  if (strstr(update->integrate_style,"respa"))
+  if (utils::strmatch(update->integrate_style,"^respa"))
     respa_value=true;
 
   if (order>8)
@@ -208,9 +208,9 @@ void PPPMGPU::compute(int eflag, int vflag)
   if (triclinic == 0) {
     bool success = true;
     int flag=PPPM_GPU_API(spread)(nago, atom->nlocal, atom->nlocal +
-                              atom->nghost, atom->x, atom->type, success,
-                              atom->q, domain->boxlo, delxinv, delyinv,
-                              delzinv);
+                                  atom->nghost, atom->x, atom->type, success,
+                                  atom->q, domain->boxlo, delxinv, delyinv,
+                                  delzinv);
     if (!success)
       error->one(FLERR,"Insufficient memory on accelerator");
     if (flag != 0)
@@ -402,7 +402,7 @@ void PPPMGPU::poisson_ik()
     work1[n++] = ZEROF;
   }
 
-  fft1->compute(work1,work1,1);
+  fft1->compute(work1,work1,FFT3d::FORWARD);
 
   // if requested, compute energy and virial contribution
 
@@ -441,7 +441,7 @@ void PPPMGPU::poisson_ik()
 
   if (evflag_atom) poisson_peratom();
 
-  // compute gradients of V(r) in each of 3 dims by transformimg -ik*V(k)
+  // compute gradients of V(r) in each of 3 dims by transformimg ik*V(k)
   // FFT leaves data in 3d brick decomposition
   // copy it into inner portion of vdx,vdy,vdz arrays
 
@@ -451,12 +451,12 @@ void PPPMGPU::poisson_ik()
   for (k = nzlo_fft; k <= nzhi_fft; k++)
     for (j = nylo_fft; j <= nyhi_fft; j++)
       for (i = nxlo_fft; i <= nxhi_fft; i++) {
-        work2[n] = fkx[i]*work1[n+1];
-        work2[n+1] = -fkx[i]*work1[n];
+        work2[n] = -fkx[i]*work1[n+1];
+        work2[n+1] = fkx[i]*work1[n];
         n += 2;
       }
 
-  fft2->compute(work2,work2,-1);
+  fft2->compute(work2,work2,FFT3d::BACKWARD);
 
   n = 0;
   int x_hi = nxhi_in * 4 + 3;
@@ -473,12 +473,12 @@ void PPPMGPU::poisson_ik()
   for (k = nzlo_fft; k <= nzhi_fft; k++)
     for (j = nylo_fft; j <= nyhi_fft; j++)
       for (i = nxlo_fft; i <= nxhi_fft; i++) {
-        work2[n] = fky[j]*work1[n+1];
-        work2[n+1] = -fky[j]*work1[n];
+        work2[n] = -fky[j]*work1[n+1];
+        work2[n+1] = fky[j]*work1[n];
         n += 2;
       }
 
-  fft2->compute(work2,work2,-1);
+  fft2->compute(work2,work2,FFT3d::BACKWARD);
 
   n = 0;
   for (k = nzlo_in; k <= nzhi_in; k++)
@@ -494,12 +494,12 @@ void PPPMGPU::poisson_ik()
   for (k = nzlo_fft; k <= nzhi_fft; k++)
     for (j = nylo_fft; j <= nyhi_fft; j++)
       for (i = nxlo_fft; i <= nxhi_fft; i++) {
-        work2[n] = fkz[k]*work1[n+1];
-        work2[n+1] = -fkz[k]*work1[n];
+        work2[n] = -fkz[k]*work1[n+1];
+        work2[n+1] = fkz[k]*work1[n];
         n += 2;
       }
 
-  fft2->compute(work2,work2,-1);
+  fft2->compute(work2,work2,FFT3d::BACKWARD);
 
   n = 0;
   for (k = nzlo_in; k <= nzhi_in; k++)
diff --git a/src/GRANULAR/fix_freeze.cpp b/src/GRANULAR/fix_freeze.cpp
index a343683b03..6a16bbb1f6 100644
--- a/src/GRANULAR/fix_freeze.cpp
+++ b/src/GRANULAR/fix_freeze.cpp
@@ -69,7 +69,7 @@ void FixFreeze::init()
 
 void FixFreeze::setup(int vflag)
 {
-  if (strstr(update->integrate_style,"verlet"))
+  if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
     int nlevels_respa = ((Respa *) update->integrate)->nlevels;
diff --git a/src/GRANULAR/fix_pour.cpp b/src/GRANULAR/fix_pour.cpp
index 54b7366003..08dae55d17 100644
--- a/src/GRANULAR/fix_pour.cpp
+++ b/src/GRANULAR/fix_pour.cpp
@@ -371,6 +371,14 @@ void FixPour::init()
   }
 }
 
+/* ---------------------------------------------------------------------- */
+
+void FixPour::setup_pre_exchange()
+{
+  if (ninserted < ninsert) next_reneighbor = update->ntimestep + 1;
+  else next_reneighbor = 0;
+}
+
 /* ----------------------------------------------------------------------
    perform particle insertion
 ------------------------------------------------------------------------- */
@@ -940,18 +948,14 @@ void FixPour::options(int narg, char **arg)
 
     } else if (strcmp(arg[iarg],"rigid") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix pour command");
-      int n = strlen(arg[iarg+1]) + 1;
       delete [] idrigid;
-      idrigid = new char[n];
-      strcpy(idrigid,arg[iarg+1]);
+      idrigid = utils::strdup(arg[iarg+1]);
       rigidflag = 1;
       iarg += 2;
     } else if (strcmp(arg[iarg],"shake") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix pour command");
-      int n = strlen(arg[iarg+1]) + 1;
       delete [] idshake;
-      idshake = new char[n];
-      strcpy(idshake,arg[iarg+1]);
+      idshake = utils::strdup(arg[iarg+1]);
       shakeflag = 1;
       iarg += 2;
 
diff --git a/src/GRANULAR/fix_pour.h b/src/GRANULAR/fix_pour.h
index 933ce8e6b7..b56c1ca74f 100644
--- a/src/GRANULAR/fix_pour.h
+++ b/src/GRANULAR/fix_pour.h
@@ -30,6 +30,7 @@ class FixPour : public Fix {
   ~FixPour();
   int setmask();
   void init();
+  void setup_pre_exchange();
   void pre_exchange();
   void reset_dt();
   void *extract(const char *, int &);
@@ -63,7 +64,8 @@ class FixPour : public Fix {
 
   int me,nprocs;
   int *recvcounts,*displs;
-  int nfreq,nfirst,ninserted,nper;
+  int nfreq,ninserted,nper;
+  bigint nfirst;
   double lo_current,hi_current;
   tagint maxtag_all,maxmol_all;
   class RanPark *random,*random2;
diff --git a/src/GRANULAR/fix_wall_gran.cpp b/src/GRANULAR/fix_wall_gran.cpp
index 73d2a2f8ba..136472f1cd 100644
--- a/src/GRANULAR/fix_wall_gran.cpp
+++ b/src/GRANULAR/fix_wall_gran.cpp
@@ -17,29 +17,25 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_wall_gran.h"
-#include <cmath>
-#include <cstring>
+
 #include "atom.h"
 #include "domain.h"
-#include "update.h"
+#include "error.h"
 #include "force.h"
-#include "modify.h"
-#include "respa.h"
 #include "math_const.h"
 #include "memory.h"
-#include "error.h"
+#include "modify.h"
 #include "neighbor.h"
+#include "respa.h"
+#include "update.h"
+
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
 using namespace MathConst;
 
-// XYZ PLANE need to be 0,1,2
-
-enum{XPLANE=0,YPLANE=1,ZPLANE=2,ZCYLINDER,REGION};
-enum{HOOKE,HOOKE_HISTORY,HERTZ_HISTORY,GRANULAR};
-enum{NONE,CONSTANT,EQUAL};
-
 #define PI27SQ 266.47931882941264802866    // 27*PI**2
 #define THREEROOT3 5.19615242270663202362  // 3*sqrt(3)
 #define SIXROOT6 14.69693845669906728801   // 6*sqrt(6)
@@ -48,18 +44,21 @@ enum{NONE,CONSTANT,EQUAL};
 #define THREEQUARTERS 0.75                 // 3/4
 #define TWOPI 6.28318530717959             // 2*PI
 
-#define EPSILON 1e-10
-
-enum {NORMAL_HOOKE, NORMAL_HERTZ, HERTZ_MATERIAL, DMT, JKR};
-enum {VELOCITY, MASS_VELOCITY, VISCOELASTIC, TSUJI};
-enum {TANGENTIAL_NOHISTORY, TANGENTIAL_HISTORY,
-      TANGENTIAL_MINDLIN, TANGENTIAL_MINDLIN_RESCALE};
-enum {TWIST_NONE, TWIST_SDS, TWIST_MARSHALL};
-enum {ROLL_NONE, ROLL_SDS};
-
 #define BIG 1.0e20
 #define EPSILON 1e-10
 
+// XYZ PLANE need to be 0,1,2
+
+enum {XPLANE=0,YPLANE=1,ZPLANE=2,ZCYLINDER,REGION};
+
+enum {NONE,CONSTANT,EQUAL};
+enum {DAMPING_NONE, VELOCITY, MASS_VELOCITY, VISCOELASTIC, TSUJI};
+enum {TANGENTIAL_NONE, TANGENTIAL_NOHISTORY, TANGENTIAL_HISTORY,
+  TANGENTIAL_MINDLIN, TANGENTIAL_MINDLIN_RESCALE,
+  TANGENTIAL_MINDLIN_FORCE, TANGENTIAL_MINDLIN_RESCALE_FORCE};
+enum {TWIST_NONE, TWIST_SDS, TWIST_MARSHALL};
+enum {ROLL_NONE, ROLL_SDS};
+
 /* ---------------------------------------------------------------------- */
 
 FixWallGran::FixWallGran(LAMMPS *lmp, int narg, char **arg) :
@@ -72,6 +71,7 @@ FixWallGran::FixWallGran(LAMMPS *lmp, int narg, char **arg) :
     error->all(FLERR,"Fix wall/gran requires atom style sphere");
 
   create_attribute = 1;
+  limit_damping = 0;
 
   // set interaction style
   // disable bonded/history option for now
@@ -84,11 +84,14 @@ FixWallGran::FixWallGran(LAMMPS *lmp, int narg, char **arg) :
 
   use_history = restart_peratom = 1;
   if (pairstyle == HOOKE) use_history = restart_peratom = 0;
+  tangential_history = roll_history = twist_history = 0;
+  normal_model = NORMAL_NONE;
+  tangential_model = TANGENTIAL_NONE;
+  damping_model = DAMPING_NONE;
 
   // wall/particle coefficients
 
   int iarg;
-
   if (pairstyle != GRANULAR) {
     size_history = 3;
     if (narg < 11) error->all(FLERR,"Illegal fix wall/gran command");
@@ -116,11 +119,16 @@ FixWallGran::FixWallGran(LAMMPS *lmp, int narg, char **arg) :
       kt /= force->nktv2p;
     }
     iarg = 10;
+
+    if (strcmp(arg[iarg],"limit_damping") == 0) {
+      limit_damping = 1;
+      iarg += 1;
+    }
+
   } else {
     iarg = 4;
     damping_model = VISCOELASTIC;
     roll_model = twist_model = NONE;
-    tangential_history = roll_history = twist_history = 0;
     while (iarg < narg) {
       if (strcmp(arg[iarg], "hooke") == 0) {
         if (iarg + 2 >= narg)
@@ -210,7 +218,9 @@ FixWallGran::FixWallGran(LAMMPS *lmp, int narg, char **arg) :
           iarg += 4;
         } else if ((strcmp(arg[iarg+1], "linear_history") == 0) ||
             (strcmp(arg[iarg+1], "mindlin") == 0) ||
-            (strcmp(arg[iarg+1], "mindlin_rescale") == 0)) {
+            (strcmp(arg[iarg+1], "mindlin_rescale") == 0) ||
+            (strcmp(arg[iarg+1], "mindlin/force") == 0) ||
+            (strcmp(arg[iarg+1], "mindlin_rescale/force") == 0)) {
           if (iarg + 4 >= narg)
             error->all(FLERR,"Illegal pair_coeff command, "
                        "not enough parameters provided for tangential model");
@@ -220,8 +230,14 @@ FixWallGran::FixWallGran(LAMMPS *lmp, int narg, char **arg) :
             tangential_model = TANGENTIAL_MINDLIN;
           else if (strcmp(arg[iarg+1], "mindlin_rescale") == 0)
             tangential_model = TANGENTIAL_MINDLIN_RESCALE;
+          else if (strcmp(arg[iarg+1], "mindlin/force") == 0)
+            tangential_model = TANGENTIAL_MINDLIN_FORCE;
+          else if (strcmp(arg[iarg+1], "mindlin_rescale/force") == 0)
+            tangential_model = TANGENTIAL_MINDLIN_RESCALE_FORCE;
           if ((tangential_model == TANGENTIAL_MINDLIN ||
-               tangential_model == TANGENTIAL_MINDLIN_RESCALE) &&
+               tangential_model == TANGENTIAL_MINDLIN_RESCALE ||
+               tangential_model == TANGENTIAL_MINDLIN_FORCE ||
+               tangential_model == TANGENTIAL_MINDLIN_RESCALE_FORCE) &&
               (strcmp(arg[iarg+2], "NULL") == 0)) {
             if (normal_model == NORMAL_HERTZ || normal_model == NORMAL_HOOKE) {
               error->all(FLERR, "NULL setting for Mindlin tangential "
@@ -292,13 +308,27 @@ FixWallGran::FixWallGran(LAMMPS *lmp, int narg, char **arg) :
           strcmp(arg[iarg], "zcylinder") == 0 ||
           strcmp(arg[iarg], "region") == 0) {
         break;
+      } else if (strcmp(arg[iarg],"limit_damping") == 0) {
+        limit_damping = 1;
+        iarg += 1;
       } else {
         error->all(FLERR, "Illegal fix wall/gran command");
       }
     }
     size_history = 3*tangential_history + 3*roll_history + twist_history;
+    //Unlike the pair style, the wall style does not have a 'touch'
+    //array. Hence, an additional entry in the history is used to
+    //determine if particles previously contacted for JKR cohesion purposes.
     if (normal_model == JKR) size_history += 1;
-    if (tangential_model == TANGENTIAL_MINDLIN_RESCALE) size_history += 1;
+    if (tangential_model == TANGENTIAL_MINDLIN_RESCALE ||
+        tangential_model == TANGENTIAL_MINDLIN_RESCALE_FORCE) size_history += 1;
+
+    if (limit_damping && normal_model == JKR)
+      error->all(FLERR,"Illegal pair_coeff command, "
+          "cannot limit damping with JRK model");
+    if (limit_damping && normal_model == DMT)
+      error->all(FLERR,"Illegal pair_coeff command, "
+          "Cannot limit damping with DMT model");
   }
 
   // wallstyle args
@@ -338,9 +368,7 @@ FixWallGran::FixWallGran(LAMMPS *lmp, int narg, char **arg) :
   } else if (strcmp(arg[iarg],"region") == 0) {
     if (narg < iarg+2) error->all(FLERR,"Illegal fix wall/gran command");
     wallstyle = REGION;
-    int n = strlen(arg[iarg+1]) + 1;
-    idregion = new char[n];
-    strcpy(idregion,arg[iarg+1]);
+    idregion = utils::strdup(arg[iarg+1]);
     iarg += 2;
   }
 
@@ -466,7 +494,7 @@ void FixWallGran::init()
 
   dt = update->dt;
 
-  if (strstr(update->integrate_style,"respa"))
+  if (utils::strmatch(update->integrate_style,"^respa"))
     nlevels_respa = ((Respa *) update->integrate)->nlevels;
 
   // check for FixRigid so can extract rigid body masses
@@ -476,36 +504,39 @@ void FixWallGran::init()
     if (modify->fix[i]->rigid_flag) break;
   if (i < modify->nfix) fix_rigid = modify->fix[i];
 
-  tangential_history_index = 0;
-  if (roll_history) {
-    if (tangential_history) roll_history_index = 3;
-    else roll_history_index = 0;
-  }
-  if (twist_history) {
-    if (tangential_history) {
-      if (roll_history) twist_history_index = 6;
-      else twist_history_index = 3;
+  if(pairstyle == GRANULAR) {
+    tangential_history_index = 0;
+    if (roll_history) {
+      if (tangential_history) roll_history_index = 3;
+      else roll_history_index = 0;
     }
-    else{
-      if (roll_history) twist_history_index = 3;
-      else twist_history_index = 0;
+    if (twist_history) {
+      if (tangential_history) {
+        if (roll_history) twist_history_index = 6;
+        else twist_history_index = 3;
+      }
+      else{
+        if (roll_history) twist_history_index = 3;
+        else twist_history_index = 0;
+      }
+    }
+    if (normal_model == JKR) {
+      tangential_history_index += 1;
+      roll_history_index += 1;
+      twist_history_index += 1;
+    }
+    if (tangential_model == TANGENTIAL_MINDLIN_RESCALE ||
+        tangential_model == TANGENTIAL_MINDLIN_RESCALE_FORCE) {
+      roll_history_index += 1;
+      twist_history_index += 1;
     }
-  }
-  if (normal_model == JKR) {
-    tangential_history_index += 1;
-    roll_history_index += 1;
-    twist_history_index += 1;
-  }
-  if (tangential_model == TANGENTIAL_MINDLIN_RESCALE) {
-    roll_history_index += 1;
-    twist_history_index += 1;
-  }
 
-  if (damping_model == TSUJI) {
-    double cor = normal_coeffs[1];
-    normal_coeffs[1] = 1.2728-4.2783*cor+11.087*pow(cor,2)-22.348*pow(cor,3)+
-        27.467*pow(cor,4)-18.022*pow(cor,5)+
-        4.8218*pow(cor,6);
+    if (damping_model == TSUJI) {
+      double cor = normal_coeffs[1];
+      normal_coeffs[1] = 1.2728-4.2783*cor+11.087*pow(cor,2)-22.348*pow(cor,3)+
+          27.467*pow(cor,4)-18.022*pow(cor,5)+
+          4.8218*pow(cor,6);
+    }
   }
 }
 
@@ -513,7 +544,7 @@ void FixWallGran::init()
 
 void FixWallGran::setup(int vflag)
 {
-  if (strstr(update->integrate_style,"verlet"))
+  if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
     ((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1);
@@ -763,6 +794,7 @@ void FixWallGran::hooke(double rsq, double dx, double dy, double dz,
 
   damp = meff*gamman*vnnr*rsqinv;
   ccel = kn*(radius-r)*rinv - damp;
+  if (limit_damping && (ccel < 0.0)) ccel = 0.0;
 
   // relative velocities
 
@@ -855,6 +887,7 @@ void FixWallGran::hooke_history(double rsq, double dx, double dy, double dz,
 
   damp = meff*gamman*vnnr*rsqinv;
   ccel = kn*(radius-r)*rinv - damp;
+  if (limit_damping && (ccel < 0.0)) ccel = 0.0;
 
   // relative velocities
 
@@ -986,6 +1019,7 @@ void FixWallGran::hertz_history(double rsq, double dx, double dy, double dz,
   if (rwall == 0.0) polyhertz = sqrt((radius-r)*radius);
   else polyhertz = sqrt((radius-r)*radius*rwall/(rwall+radius));
   ccel *= polyhertz;
+  if (limit_damping && (ccel < 0.0)) ccel = 0.0;
 
   // relative velocities
 
@@ -1104,7 +1138,8 @@ void FixWallGran::granular(double rsq, double dx, double dy, double dz,
   double signtwist, magtwist, magtortwist, Mtcrit;
   double tortwist1, tortwist2, tortwist3;
 
-  double shrmag,rsht;
+  double shrmag,rsht,prjmag;
+  bool frameupdate;
 
   r = sqrt(rsq);
   E = normal_coeffs[0];
@@ -1179,11 +1214,18 @@ void FixWallGran::granular(double rsq, double dx, double dy, double dz,
   Fdamp = -damp_normal_prefactor*vnnr;
 
   Fntot = Fne + Fdamp;
+  if (limit_damping && (Fntot < 0.0)) Fntot = 0.0;
 
   //****************************************
   // tangential force, including history effects
   //****************************************
 
+  // For linear, mindlin, mindlin_rescale:
+  // history = cumulative tangential displacement
+  //
+  // For mindlin/force, mindlin_rescale/force:
+  // history = cumulative tangential elastic force
+
   // tangential component
   vt1 = vr1 - vn1;
   vt2 = vr2 - vn2;
@@ -1219,75 +1261,121 @@ void FixWallGran::granular(double rsq, double dx, double dy, double dz,
 
   k_tangential = tangential_coeffs[0];
   damp_tangential = tangential_coeffs[1]*damp_normal_prefactor;
+  Fscrit = tangential_coeffs[2] * Fncrit;
 
   int thist0 = tangential_history_index;
   int thist1 = thist0 + 1;
   int thist2 = thist1 + 1;
 
   if (tangential_history) {
-    if (tangential_model == TANGENTIAL_MINDLIN) {
+    if (tangential_model == TANGENTIAL_MINDLIN ||
+        tangential_model == TANGENTIAL_MINDLIN_FORCE) {
       k_tangential *= a;
     }
-    else if (tangential_model == TANGENTIAL_MINDLIN_RESCALE) {
+    else if (tangential_model ==
+             TANGENTIAL_MINDLIN_RESCALE ||
+             tangential_model ==
+             TANGENTIAL_MINDLIN_RESCALE_FORCE){
       k_tangential *= a;
-      if (a < history[3]) { //On unloading, rescale the shear displacements
+      // on unloading, rescale the shear displacements/force
+      if (a < history[thist2+1]) {
         double factor = a/history[thist2+1];
         history[thist0] *= factor;
         history[thist1] *= factor;
         history[thist2] *= factor;
       }
     }
-    shrmag = sqrt(history[thist0]*history[thist0] +
-                  history[thist1]*history[thist1] +
-                  history[thist2]*history[thist2]);
+
 
     // rotate and update displacements.
     // see e.g. eq. 17 of Luding, Gran. Matter 2008, v10,p235
     if (history_update) {
       rsht = history[thist0]*nx + history[thist1]*ny + history[thist2]*nz;
-      if (fabs(rsht) < EPSILON) rsht = 0;
-      if (rsht > 0) {
-        // if rhst == shrmag, contacting pair has rotated 90 deg in one step,
-        // in which case you deserve a crash!
-        scalefac = shrmag/(shrmag - rsht);
+      if (tangential_model == TANGENTIAL_MINDLIN_FORCE ||
+          tangential_model == TANGENTIAL_MINDLIN_RESCALE_FORCE)
+        frameupdate = fabs(rsht) > EPSILON*Fscrit;
+      else
+        frameupdate = fabs(rsht)*k_tangential > EPSILON*Fscrit;
+      if (frameupdate) {
+        shrmag = sqrt(history[thist0]*history[thist0] +
+            history[thist1]*history[thist1] +
+            history[thist2]*history[thist2]);
+        // projection
         history[thist0] -= rsht*nx;
         history[thist1] -= rsht*ny;
         history[thist2] -= rsht*nz;
+
         // also rescale to preserve magnitude
+        prjmag = sqrt(history[thist0]*history[thist0] +
+            history[thist1]*history[thist1] + history[thist2]*history[thist2]);
+        if (prjmag > 0) scalefac = shrmag/prjmag;
+        else scalefac = 0;
         history[thist0] *= scalefac;
         history[thist1] *= scalefac;
         history[thist2] *= scalefac;
       }
       // update history
+      if (tangential_model == TANGENTIAL_HISTORY ||
+          tangential_model == TANGENTIAL_MINDLIN ||
+          tangential_model == TANGENTIAL_MINDLIN_RESCALE) {
       history[thist0] += vtr1*dt;
       history[thist1] += vtr2*dt;
       history[thist2] += vtr3*dt;
+      } else{
+        // tangential force
+        // see e.g. eq. 18 of Thornton et al, Pow. Tech. 2013, v223,p30-46
+        history[thist0] -= k_tangential*vtr1*dt;
+        history[thist1] -= k_tangential*vtr2*dt;
+        history[thist2] -= k_tangential*vtr3*dt;
+      }
+      if (tangential_model == TANGENTIAL_MINDLIN_RESCALE ||
+          tangential_model == TANGENTIAL_MINDLIN_RESCALE_FORCE)
+        history[thist2+1] = a;
     }
 
     // tangential forces = history + tangential velocity damping
-    fs1 = -k_tangential*history[thist0] - damp_tangential*vtr1;
-    fs2 = -k_tangential*history[thist1] - damp_tangential*vtr2;
-    fs3 = -k_tangential*history[thist2] - damp_tangential*vtr3;
+    if (tangential_model == TANGENTIAL_HISTORY ||
+        tangential_model == TANGENTIAL_MINDLIN ||
+        tangential_model == TANGENTIAL_MINDLIN_RESCALE) {
+      fs1 = -k_tangential*history[thist0] - damp_tangential*vtr1;
+      fs2 = -k_tangential*history[thist1] - damp_tangential*vtr2;
+      fs3 = -k_tangential*history[thist2] - damp_tangential*vtr3;
+    } else {
+      fs1 = history[thist0] - damp_tangential*vtr1;
+      fs2 = history[thist1] - damp_tangential*vtr2;
+      fs3 = history[thist2] - damp_tangential*vtr3;
+    }
 
     // rescale frictional displacements and forces if needed
-    Fscrit = tangential_coeffs[2] * Fncrit;
     fs = sqrt(fs1*fs1 + fs2*fs2 + fs3*fs3);
     if (fs > Fscrit) {
+      shrmag = sqrt(history[thist0]*history[thist0] +
+          history[thist1]*history[thist1] +
+          history[thist2]*history[thist2]);
       if (shrmag != 0.0) {
-        history[thist0] = -1.0/k_tangential*(Fscrit*fs1/fs +
-                                             damp_tangential*vtr1);
-        history[thist1] = -1.0/k_tangential*(Fscrit*fs2/fs +
-                                             damp_tangential*vtr2);
-        history[thist2] = -1.0/k_tangential*(Fscrit*fs3/fs +
-                                             damp_tangential*vtr3);
+        if (tangential_model == TANGENTIAL_HISTORY ||
+            tangential_model == TANGENTIAL_MINDLIN ||
+            tangential_model ==
+                TANGENTIAL_MINDLIN_RESCALE) {
+          history[thist0] = -1.0/k_tangential*(Fscrit*fs1/fs +
+              damp_tangential*vtr1);
+          history[thist1] = -1.0/k_tangential*(Fscrit*fs2/fs +
+              damp_tangential*vtr2);
+          history[thist2] = -1.0/k_tangential*(Fscrit*fs3/fs +
+              damp_tangential*vtr3);
+        } else {
+          history[thist0] = Fscrit*fs1/fs + damp_tangential*vtr1;
+          history[thist1] = Fscrit*fs2/fs + damp_tangential*vtr2;
+          history[thist2] = Fscrit*fs3/fs + damp_tangential*vtr3;
+        }
         fs1 *= Fscrit/fs;
         fs2 *= Fscrit/fs;
         fs3 *= Fscrit/fs;
       } else fs1 = fs2 = fs3 = 0.0;
     }
   } else { // classic pair gran/hooke (no history)
-    fs = meff*damp_tangential*vrel;
-    if (vrel != 0.0) Ft = MIN(Fne,fs) / vrel;
+    fs = damp_tangential*vrel;
+    if (vrel != 0.0) Ft = MIN(Fscrit,fs) / vrel;
     else Ft = 0.0;
     fs1 = -Ft*vtr1;
     fs2 = -Ft*vtr2;
@@ -1298,14 +1386,14 @@ void FixWallGran::granular(double rsq, double dx, double dy, double dz,
   // rolling resistance
   //****************************************
 
-  if (roll_model != ROLL_NONE || twist_model != NONE) {
+  if (roll_model != ROLL_NONE || twist_model != TWIST_NONE) {
     relrot1 = omega[0];
     relrot2 = omega[1];
     relrot3 = omega[2];
   }
   if (roll_model != ROLL_NONE) {
-
-    // rolling velocity, see eq. 31 of Wang et al, Particuology v 23, p 49 (2015)
+    // rolling velocity,
+    // see eq. 31 of Wang et al, Particuology v 23, p 49 (2015)
     // This is different from the Marshall papers,
     // which use the Bagi/Kuhn formulation
     // for rolling velocity (see Wang et al for why the latter is wrong)
@@ -1317,21 +1405,29 @@ void FixWallGran::granular(double rsq, double dx, double dy, double dz,
     int rhist1 = rhist0 + 1;
     int rhist2 = rhist1 + 1;
 
-    // rolling displacement
-    rollmag = sqrt(history[rhist0]*history[rhist0] +
-                   history[rhist1]*history[rhist1] +
-                   history[rhist2]*history[rhist2]);
-
-    rolldotn = history[rhist0]*nx + history[rhist1]*ny + history[rhist2]*nz;
+    k_roll = roll_coeffs[0];
+    damp_roll = roll_coeffs[1];
+    Frcrit = roll_coeffs[2] * Fncrit;
 
     if (history_update) {
-      if (fabs(rolldotn) < EPSILON) rolldotn = 0;
-      if (rolldotn > 0) { // rotate into tangential plane
-        scalefac = rollmag/(rollmag - rolldotn);
+      rolldotn = history[rhist0]*nx + history[rhist1]*ny + history[rhist2]*nz;
+      frameupdate = fabs(rolldotn)*k_roll > EPSILON*Frcrit;
+      if (frameupdate) { // rotate into tangential plane
+        rollmag = sqrt(history[rhist0]*history[rhist0] +
+                           history[rhist1]*history[rhist1] +
+                           history[rhist2]*history[rhist2]);
+        // projection
         history[rhist0] -= rolldotn*nx;
         history[rhist1] -= rolldotn*ny;
         history[rhist2] -= rolldotn*nz;
+
         // also rescale to preserve magnitude
+        prjmag = sqrt(history[rhist0]*history[rhist0] +
+            history[rhist1]*history[rhist1] +
+            history[rhist2]*history[rhist2]);
+
+        if (prjmag > 0) scalefac = rollmag/prjmag;
+        else scalefac = 0;
         history[rhist0] *= scalefac;
         history[rhist1] *= scalefac;
         history[rhist2] *= scalefac;
@@ -1341,17 +1437,16 @@ void FixWallGran::granular(double rsq, double dx, double dy, double dz,
       history[rhist2] += vrl3*dt;
     }
 
-    k_roll = roll_coeffs[0];
-    damp_roll = roll_coeffs[1];
     fr1 = -k_roll*history[rhist0] - damp_roll*vrl1;
     fr2 = -k_roll*history[rhist1] - damp_roll*vrl2;
     fr3 = -k_roll*history[rhist2] - damp_roll*vrl3;
 
     // rescale frictional displacements and forces if needed
-    Frcrit = roll_coeffs[2] * Fncrit;
-
     fr = sqrt(fr1*fr1 + fr2*fr2 + fr3*fr3);
     if (fr > Frcrit) {
+      rollmag = sqrt(history[rhist0]*history[rhist0] +
+          history[rhist1]*history[rhist1] +
+          history[rhist2]*history[rhist2]);
       if (rollmag != 0.0) {
         history[rhist0] = -1.0/k_roll*(Frcrit*fr1/fr + damp_roll*vrl1);
         history[rhist1] = -1.0/k_roll*(Frcrit*fr2/fr + damp_roll*vrl2);
diff --git a/src/GRANULAR/fix_wall_gran.h b/src/GRANULAR/fix_wall_gran.h
index a81a4c787c..da48150fd0 100644
--- a/src/GRANULAR/fix_wall_gran.h
+++ b/src/GRANULAR/fix_wall_gran.h
@@ -26,6 +26,10 @@ namespace LAMMPS_NS {
 
 class FixWallGran : public Fix {
  public:
+
+  enum {HOOKE,HOOKE_HISTORY,HERTZ_HISTORY,GRANULAR};
+  enum {NORMAL_NONE, NORMAL_HOOKE, NORMAL_HERTZ, HERTZ_MATERIAL, DMT, JKR};
+
   FixWallGran(class LAMMPS *, int, char **);
   virtual ~FixWallGran();
   int setmask();
@@ -69,6 +73,7 @@ class FixWallGran : public Fix {
   // for granular model choices
   int normal_model, damping_model;
   int tangential_model, roll_model, twist_model;
+  int limit_damping;
 
   // history flags
   int normal_history, tangential_history, roll_history, twist_history;
diff --git a/src/GRANULAR/fix_wall_gran_region.cpp b/src/GRANULAR/fix_wall_gran_region.cpp
index 5e670a0a07..b051fbea57 100644
--- a/src/GRANULAR/fix_wall_gran_region.cpp
+++ b/src/GRANULAR/fix_wall_gran_region.cpp
@@ -16,26 +16,21 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_wall_gran_region.h"
-#include <cstring>
-#include "region.h"
+
 #include "atom.h"
-#include "domain.h"
-#include "update.h"
-#include "memory.h"
-#include "error.h"
 #include "comm.h"
+#include "domain.h"
+#include "error.h"
+#include "memory.h"
 #include "neighbor.h"
+#include "region.h"
+#include "update.h"
+
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
 
-// same as FixWallGran
-
-enum{HOOKE,HOOKE_HISTORY,HERTZ_HISTORY,GRANULAR};
-enum {NORMAL_HOOKE, NORMAL_HERTZ, HERTZ_MATERIAL, DMT, JKR};
-
-#define BIG 1.0e20
-
 /* ---------------------------------------------------------------------- */
 
 FixWallGranRegion::FixWallGranRegion(LAMMPS *lmp, int narg, char **arg) :
@@ -186,7 +181,7 @@ void FixWallGranRegion::post_force(int /*vflag*/)
     if (mask[i] & groupbit) {
       if (!region->match(x[i][0],x[i][1],x[i][2])) continue;
 
-      if (pairstyle == GRANULAR && normal_model == JKR) {
+      if (pairstyle == FixWallGran::GRANULAR && normal_model == FixWallGran::JKR) {
         nc = region->surface(x[i][0],x[i][1],x[i][2],
                              radius[i]+pulloff_distance(radius[i]));
       }
@@ -228,7 +223,7 @@ void FixWallGranRegion::post_force(int /*vflag*/)
 
         rsq = region->contact[ic].r*region->contact[ic].r;
 
-        if (pairstyle == GRANULAR && normal_model == JKR) {
+        if (pairstyle == FixWallGran::GRANULAR && normal_model == FixWallGran::JKR) {
           if (history_many[i][c2r[ic]][0] == 0.0 && rsq > radius[i]*radius[i]) {
             for (m = 0; m < size_history; m++)
               history_many[i][0][m] = 0.0;
@@ -264,18 +259,18 @@ void FixWallGranRegion::post_force(int /*vflag*/)
         else
           contact = nullptr;
 
-        if (pairstyle == HOOKE)
+        if (pairstyle == FixWallGran::HOOKE)
           hooke(rsq,dx,dy,dz,vwall,v[i],f[i],
               omega[i],torque[i],radius[i],meff, contact);
-        else if (pairstyle == HOOKE_HISTORY)
+        else if (pairstyle == FixWallGran::HOOKE_HISTORY)
           hooke_history(rsq,dx,dy,dz,vwall,v[i],f[i],
               omega[i],torque[i],radius[i],meff,
               history_many[i][c2r[ic]], contact);
-        else if (pairstyle == HERTZ_HISTORY)
+        else if (pairstyle == FixWallGran::HERTZ_HISTORY)
           hertz_history(rsq,dx,dy,dz,vwall,region->contact[ic].radius,
               v[i],f[i],omega[i],torque[i],
               radius[i],meff,history_many[i][c2r[ic]], contact);
-        else if (pairstyle == GRANULAR)
+        else if (pairstyle == FixWallGran::GRANULAR)
           granular(rsq,dx,dy,dz,vwall,region->contact[ic].radius,
                    v[i],f[i],omega[i],torque[i],
                    radius[i],meff,history_many[i][c2r[ic]],contact);
diff --git a/src/GRANULAR/pair_gran_hertz_history.cpp b/src/GRANULAR/pair_gran_hertz_history.cpp
index e7193140b9..56e9691fad 100644
--- a/src/GRANULAR/pair_gran_hertz_history.cpp
+++ b/src/GRANULAR/pair_gran_hertz_history.cpp
@@ -181,6 +181,7 @@ void PairGranHertzHistory::compute(int eflag, int vflag)
         ccel = kn*(radsum-r)*rinv - damp;
         polyhertz = sqrt((radsum-r)*radi*radj / radsum);
         ccel *= polyhertz;
+        if (limit_damping && (ccel < 0.0)) ccel = 0.0;
 
         // relative velocities
 
@@ -277,7 +278,7 @@ void PairGranHertzHistory::compute(int eflag, int vflag)
 
 void PairGranHertzHistory::settings(int narg, char **arg)
 {
-  if (narg != 6) error->all(FLERR,"Illegal pair_style command");
+  if (narg != 6 && narg != 7) error->all(FLERR,"Illegal pair_style command");
 
   kn = utils::numeric(FLERR,arg[0],false,lmp);
   if (strcmp(arg[1],"NULL") == 0) kt = kn * 2.0/7.0;
@@ -295,6 +296,12 @@ void PairGranHertzHistory::settings(int narg, char **arg)
       xmu < 0.0 || xmu > 10000.0 || dampflag < 0 || dampflag > 1)
     error->all(FLERR,"Illegal pair_style command");
 
+  limit_damping = 0;
+  if (narg == 7) {
+    if (strcmp(arg[6], "limit_damping") == 0) limit_damping = 1;
+    else error->all(FLERR,"Illegal pair_style command");
+  }
+
   // convert Kn and Kt from pressure units to force/distance^2
 
   kn /= force->nktv2p;
@@ -388,6 +395,7 @@ double PairGranHertzHistory::single(int i, int j, int /*itype*/, int /*jtype*/,
   ccel = kn*(radsum-r)*rinv - damp;
   polyhertz = sqrt((radsum-r)*radi*radj / radsum);
   ccel *= polyhertz;
+  if (limit_damping && (ccel < 0.0)) ccel = 0.0;
 
   // relative velocities
 
diff --git a/src/GRANULAR/pair_gran_hooke.cpp b/src/GRANULAR/pair_gran_hooke.cpp
index 3875d12a0f..eb5ccec680 100644
--- a/src/GRANULAR/pair_gran_hooke.cpp
+++ b/src/GRANULAR/pair_gran_hooke.cpp
@@ -158,6 +158,7 @@ void PairGranHooke::compute(int eflag, int vflag)
 
         damp = meff*gamman*vnnr*rsqinv;
         ccel = kn*(radsum-r)*rinv - damp;
+        if (limit_damping && (ccel < 0.0)) ccel = 0.0;
 
         // relative velocities
 
@@ -299,6 +300,7 @@ double PairGranHooke::single(int i, int j, int /*itype*/, int /*jtype*/, double
 
   damp = meff*gamman*vnnr*rsqinv;
   ccel = kn*(radsum-r)*rinv - damp;
+  if (limit_damping && (ccel < 0.0)) ccel = 0.0;
 
   // relative velocities
 
diff --git a/src/GRANULAR/pair_gran_hooke_history.cpp b/src/GRANULAR/pair_gran_hooke_history.cpp
index 4deb828d76..ac26ffbf1b 100644
--- a/src/GRANULAR/pair_gran_hooke_history.cpp
+++ b/src/GRANULAR/pair_gran_hooke_history.cpp
@@ -237,6 +237,7 @@ void PairGranHookeHistory::compute(int eflag, int vflag)
 
         damp = meff*gamman*vnnr*rsqinv;
         ccel = kn*(radsum-r)*rinv - damp;
+        if (limit_damping && (ccel < 0.0)) ccel = 0.0;
 
         // relative velocities
 
@@ -356,7 +357,7 @@ void PairGranHookeHistory::allocate()
 
 void PairGranHookeHistory::settings(int narg, char **arg)
 {
-  if (narg != 6) error->all(FLERR,"Illegal pair_style command");
+  if (narg != 6 && narg != 7) error->all(FLERR,"Illegal pair_style command");
 
   kn = utils::numeric(FLERR,arg[0],false,lmp);
   if (strcmp(arg[1],"NULL") == 0) kt = kn * 2.0/7.0;
@@ -370,6 +371,12 @@ void PairGranHookeHistory::settings(int narg, char **arg)
   dampflag = utils::inumeric(FLERR,arg[5],false,lmp);
   if (dampflag == 0) gammat = 0.0;
 
+  limit_damping = 0;
+  if (narg == 7) {
+    if (strcmp(arg[6], "limit_damping") == 0) limit_damping = 1;
+    else error->all(FLERR,"Illegal pair_style command");
+  }
+
   if (kn < 0.0 || kt < 0.0 || gamman < 0.0 || gammat < 0.0 ||
       xmu < 0.0 || xmu > 10000.0 || dampflag < 0 || dampflag > 1)
     error->all(FLERR,"Illegal pair_style command");
@@ -686,6 +693,7 @@ double PairGranHookeHistory::single(int i, int j, int /*itype*/, int /*jtype*/,
 
   damp = meff*gamman*vnnr*rsqinv;
   ccel = kn*(radsum-r)*rinv - damp;
+  if(limit_damping && (ccel < 0.0)) ccel = 0.0;
 
   // relative velocities
 
diff --git a/src/GRANULAR/pair_gran_hooke_history.h b/src/GRANULAR/pair_gran_hooke_history.h
index c27ce8a9af..f511d30237 100644
--- a/src/GRANULAR/pair_gran_hooke_history.h
+++ b/src/GRANULAR/pair_gran_hooke_history.h
@@ -49,6 +49,7 @@ class PairGranHookeHistory : public Pair {
   double dt;
   int freeze_group_bit;
   int history;
+  int limit_damping;
 
   int neighprev;
   double *onerad_dynamic,*onerad_frozen;
diff --git a/src/GRANULAR/pair_granular.cpp b/src/GRANULAR/pair_granular.cpp
index cc210138eb..52971f920f 100644
--- a/src/GRANULAR/pair_granular.cpp
+++ b/src/GRANULAR/pair_granular.cpp
@@ -81,6 +81,8 @@ PairGranular::PairGranular(LAMMPS *lmp) : Pair(lmp)
   maxrad_dynamic = nullptr;
   maxrad_frozen = nullptr;
 
+  limit_damping = nullptr;
+
   history_transfer_factors = nullptr;
 
   dt = update->dt;
@@ -130,6 +132,7 @@ PairGranular::~PairGranular()
     memory->destroy(tangential_model);
     memory->destroy(roll_model);
     memory->destroy(twist_model);
+    memory->destroy(limit_damping);
 
     delete [] onerad_dynamic;
     delete [] onerad_frozen;
@@ -364,12 +367,13 @@ void PairGranular::compute(int eflag, int vflag)
           damp_normal = a*meff;
         } else if (damping_model[itype][jtype] == TSUJI) {
           damp_normal = sqrt(meff*knfac);
-        }
+        } else damp_normal = 0.0;
 
         damp_normal_prefactor = normal_coeffs[itype][jtype][1]*damp_normal;
         Fdamp = -damp_normal_prefactor*vnnr;
 
         Fntot = Fne + Fdamp;
+        if (limit_damping[itype][jtype] && (Fntot < 0.0)) Fntot = 0.0;
 
         //****************************************
         // tangential force, including history effects
@@ -446,9 +450,9 @@ void PairGranular::compute(int eflag, int vflag)
             if (tangential_model[itype][jtype] == TANGENTIAL_MINDLIN_FORCE ||
                 tangential_model[itype][jtype] ==
                 TANGENTIAL_MINDLIN_RESCALE_FORCE)
-              frameupdate = fabs(rsht) < EPSILON*Fscrit;
+              frameupdate = fabs(rsht) > EPSILON*Fscrit;
             else
-              frameupdate = fabs(rsht)*k_tangential < EPSILON*Fscrit;
+              frameupdate = fabs(rsht)*k_tangential > EPSILON*Fscrit;
             if (frameupdate) {
               shrmag = sqrt(history[0]*history[0] + history[1]*history[1] +
                                                history[2]*history[2]);
@@ -540,20 +544,17 @@ void PairGranular::compute(int eflag, int vflag)
           relrot1 = omega[i][0] - omega[j][0];
           relrot2 = omega[i][1] - omega[j][1];
           relrot3 = omega[i][2] - omega[j][2];
-          // rolling velocity,
-          // see eq. 31 of Wang et al, Particuology v 23, p 49 (2015)
-          // this is different from the Marshall papers,
-          // which use the Bagi/Kuhn formulation
-          // for rolling velocity (see Wang et al for why the latter is wrong)
-          // - 0.5*((radj-radi)/radsum)*vtr1;
-          // - 0.5*((radj-radi)/radsum)*vtr2;
-          // - 0.5*((radj-radi)/radsum)*vtr3;
         }
         //****************************************
         // rolling resistance
         //****************************************
 
         if (roll_model[itype][jtype] != ROLL_NONE) {
+          // rolling velocity,
+          // see eq. 31 of Wang et al, Particuology v 23, p 49 (2015)
+          // this is different from the Marshall papers,
+          // which use the Bagi/Kuhn formulation
+          // for rolling velocity (see Wang et al for why the latter is wrong)
           vrl1 = Reff*(relrot2*nz - relrot3*ny);
           vrl2 = Reff*(relrot3*nx - relrot1*nz);
           vrl3 = Reff*(relrot1*ny - relrot2*nx);
@@ -568,7 +569,7 @@ void PairGranular::compute(int eflag, int vflag)
 
           if (historyupdate) {
             rolldotn = history[rhist0]*nx + history[rhist1]*ny + history[rhist2]*nz;
-            frameupdate = fabs(rolldotn)*k_roll < EPSILON*Frcrit;
+            frameupdate = fabs(rolldotn)*k_roll > EPSILON*Frcrit;
             if (frameupdate) { // rotate into tangential plane
               rollmag = sqrt(history[rhist0]*history[rhist0] +
                             history[rhist1]*history[rhist1] +
@@ -740,6 +741,7 @@ void PairGranular::allocate()
   memory->create(tangential_model,n+1,n+1,"pair:tangential_model");
   memory->create(roll_model,n+1,n+1,"pair:roll_model");
   memory->create(twist_model,n+1,n+1,"pair:twist_model");
+  memory->create(limit_damping,n+1,n+1,"pair:limit_damping");
 
   onerad_dynamic = new double[n+1];
   onerad_frozen = new double[n+1];
@@ -793,6 +795,7 @@ void PairGranular::coeff(int narg, char **arg)
   roll_model_one = ROLL_NONE;
   twist_model_one = TWIST_NONE;
   damping_model_one = VISCOELASTIC;
+  int ld_flag = 0;
 
   int iarg = 2;
   while (iarg < narg) {
@@ -967,12 +970,15 @@ void PairGranular::coeff(int narg, char **arg)
         error->all(FLERR, "Illegal pair_coeff command, not enough parameters");
       cutoff_one = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
-    } else error->all(FLERR, "Illegal pair coeff command");
+    } else if (strcmp(arg[iarg], "limit_damping") == 0) {
+      ld_flag = 1;
+      iarg += 1;
+    } else error->all(FLERR, "Illegal pair_coeff command");
   }
 
   // error not to specify normal or tangential model
   if ((normal_model_one < 0) || (tangential_model_one < 0))
-    error->all(FLERR, "Illegal pair coeff command, "
+    error->all(FLERR, "Illegal pair_coeff command, "
                "must specify normal or tangential contact model");
 
   int count = 0;
@@ -984,6 +990,14 @@ void PairGranular::coeff(int narg, char **arg)
         27.467*powint(cor,4)-18.022*powint(cor,5)+4.8218*powint(cor,6);
   } else damp = normal_coeffs_one[1];
 
+  if (ld_flag && normal_model_one == JKR)
+    error->all(FLERR,"Illegal pair_coeff command, "
+        "Cannot limit damping with JKR model");
+
+  if (ld_flag && normal_model_one == DMT)
+    error->all(FLERR,"Illegal pair_coeff command, "
+        "Cannot limit damping with DMT model");
+
   for (int i = ilo; i <= ihi; i++) {
     for (int j = MAX(jlo,i); j <= jhi; j++) {
       normal_model[i][j] = normal_model[j][i] = normal_model_one;
@@ -1026,11 +1040,14 @@ void PairGranular::coeff(int narg, char **arg)
 
       cutoff_type[i][j] = cutoff_type[j][i] = cutoff_one;
 
+      limit_damping[i][j] = limit_damping[j][i] = ld_flag;
+
       setflag[i][j] = 1;
       count++;
     }
   }
 
+
   if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
 }
 
@@ -1303,6 +1320,7 @@ void PairGranular::write_restart(FILE *fp)
         fwrite(&tangential_model[i][j],sizeof(int),1,fp);
         fwrite(&roll_model[i][j],sizeof(int),1,fp);
         fwrite(&twist_model[i][j],sizeof(int),1,fp);
+        fwrite(&limit_damping[i][j],sizeof(int),1,fp);
         fwrite(normal_coeffs[i][j],sizeof(double),4,fp);
         fwrite(tangential_coeffs[i][j],sizeof(double),3,fp);
         fwrite(roll_coeffs[i][j],sizeof(double),3,fp);
@@ -1333,6 +1351,7 @@ void PairGranular::read_restart(FILE *fp)
           utils::sfread(FLERR,&tangential_model[i][j],sizeof(int),1,fp,nullptr,error);
           utils::sfread(FLERR,&roll_model[i][j],sizeof(int),1,fp,nullptr,error);
           utils::sfread(FLERR,&twist_model[i][j],sizeof(int),1,fp,nullptr,error);
+          utils::sfread(FLERR,&limit_damping[i][j],sizeof(int),1,fp,nullptr,error);
           utils::sfread(FLERR,normal_coeffs[i][j],sizeof(double),4,fp,nullptr,error);
           utils::sfread(FLERR,tangential_coeffs[i][j],sizeof(double),3,fp,nullptr,error);
           utils::sfread(FLERR,roll_coeffs[i][j],sizeof(double),3,fp,nullptr,error);
@@ -1344,6 +1363,7 @@ void PairGranular::read_restart(FILE *fp)
         MPI_Bcast(&tangential_model[i][j],1,MPI_INT,0,world);
         MPI_Bcast(&roll_model[i][j],1,MPI_INT,0,world);
         MPI_Bcast(&twist_model[i][j],1,MPI_INT,0,world);
+        MPI_Bcast(&limit_damping[i][j],1,MPI_INT,0,world);
         MPI_Bcast(normal_coeffs[i][j],4,MPI_DOUBLE,0,world);
         MPI_Bcast(tangential_coeffs[i][j],3,MPI_DOUBLE,0,world);
         MPI_Bcast(roll_coeffs[i][j],3,MPI_DOUBLE,0,world);
@@ -1529,6 +1549,7 @@ double PairGranular::single(int i, int j, int itype, int jtype,
   Fdamp = -damp_normal_prefactor*vnnr;
 
   Fntot = Fne + Fdamp;
+  if (limit_damping[itype][jtype] && (Fntot < 0.0)) Fntot = 0.0;
 
   jnum = list->numneigh[i];
   jlist = list->firstneigh[i];
diff --git a/src/GRANULAR/pair_granular.h b/src/GRANULAR/pair_granular.h
index 7ef4f2af98..49eb457f0d 100644
--- a/src/GRANULAR/pair_granular.h
+++ b/src/GRANULAR/pair_granular.h
@@ -70,6 +70,7 @@ class PairGranular : public Pair {
   // model choices
   int **normal_model, **damping_model;
   int **tangential_model, **roll_model, **twist_model;
+  int **limit_damping;
 
   // history flags
   int normal_history, tangential_history, roll_history, twist_history;
diff --git a/src/KIM/fix_store_kim.cpp b/src/KIM/fix_store_kim.cpp
index 3b26719a51..6b702c15d5 100644
--- a/src/KIM/fix_store_kim.cpp
+++ b/src/KIM/fix_store_kim.cpp
@@ -13,7 +13,8 @@
 
 /* ----------------------------------------------------------------------
    Contributing authors: Axel Kohlmeyer (Temple U),
-                         Ryan S. Elliott (UMN)
+                         Ryan S. Elliott (UMN),
+                         Yaser Afshar (UMN)
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
@@ -55,11 +56,12 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_store_kim.h"
-#include <cstring>
+
+#include "error.h"
+
 extern "C" {
 #include "KIM_SimulatorModel.h"
 }
-#include "error.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -114,27 +116,27 @@ int FixStoreKIM::setmask()
 
 /* ---------------------------------------------------------------------- */
 
-void FixStoreKIM::setptr(const char *name, void *ptr)
+void FixStoreKIM::setptr(const std::string &name, void *ptr)
 {
-  if (strcmp(name,"simulator_model") == 0) {
+  if (name == "simulator_model") {
     if (simulator_model) {
       KIM_SimulatorModel *sm = (KIM_SimulatorModel *)simulator_model;
       KIM_SimulatorModel_Destroy(&sm);
     }
     simulator_model = ptr;
-  } else if (strcmp(name,"model_name") == 0) {
+  } else if (name == "model_name") {
     if (model_name) {
       char *mn = (char *)model_name;
       delete[] mn;
     }
     model_name = ptr;
-  } else if (strcmp(name,"model_units") == 0) {
+  } else if (name == "model_units") {
     if (model_units) {
       char *mu = (char *)model_units;
       delete[] mu;
     }
     model_units = ptr;
-  } else if (strcmp(name,"user_units") == 0) {
+  } else if (name == "user_units") {
     if (user_units) {
       char *uu = (char *)user_units;
       delete[] uu;
@@ -145,11 +147,11 @@ void FixStoreKIM::setptr(const char *name, void *ptr)
 
 /* ---------------------------------------------------------------------- */
 
-void *FixStoreKIM::getptr(const char *name)
+void *FixStoreKIM::getptr(const std::string &name)
 {
-  if (strcmp(name,"simulator_model") == 0) return simulator_model;
-  else if (strcmp(name,"model_name") == 0) return model_name;
-  else if (strcmp(name,"model_units") == 0) return model_units;
-  else if (strcmp(name,"user_units") == 0) return user_units;
+  if (name == "simulator_model") return simulator_model;
+  else if (name == "model_name") return model_name;
+  else if (name == "model_units") return model_units;
+  else if (name == "user_units") return user_units;
   else return nullptr;
 }
diff --git a/src/KIM/fix_store_kim.h b/src/KIM/fix_store_kim.h
index 5775056876..63a2edb74e 100644
--- a/src/KIM/fix_store_kim.h
+++ b/src/KIM/fix_store_kim.h
@@ -13,7 +13,8 @@
 
 /* ----------------------------------------------------------------------
    Contributing authors: Axel Kohlmeyer (Temple U),
-                         Ryan S. Elliott (UMN)
+                         Ryan S. Elliott (UMN),
+                         Yaser Afshar (UMN)
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
@@ -73,8 +74,8 @@ class FixStoreKIM : public Fix {
   ~FixStoreKIM();
   int setmask();
 
-  void  setptr(const char *, void *);
-  void *getptr(const char *);
+  void  setptr(const std::string &, void *);
+  void *getptr(const std::string &);
 
  private:
   void *simulator_model;        // pointer to KIM simulator model class
diff --git a/src/KIM/kim_command.cpp b/src/KIM/kim_command.cpp
new file mode 100644
index 0000000000..88072d1fda
--- /dev/null
+++ b/src/KIM/kim_command.cpp
@@ -0,0 +1,135 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://lammps.sandia.gov/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing authors: Axel Kohlmeyer (Temple U),
+                         Yaser Afshar (UMN)
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   This program is free software; you can redistribute it and/or modify it
+   under the terms of the GNU General Public License as published by the Free
+   Software Foundation; either version 2 of the License, or (at your option)
+   any later version.
+
+   This program is distributed in the hope that it will be useful, but WITHOUT
+   ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
+   FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for
+   more details.
+
+   You should have received a copy of the GNU General Public License along with
+   this program; if not, see <https://www.gnu.org/licenses>.
+
+   Linking LAMMPS statically or dynamically with other modules is making a
+   combined work based on LAMMPS. Thus, the terms and conditions of the GNU
+   General Public License cover the whole combination.
+
+   In addition, as a special exception, the copyright holders of LAMMPS give
+   you permission to combine LAMMPS with free software programs or libraries
+   that are released under the GNU LGPL and with code included in the standard
+   release of the "kim-api" under the CDDL (or modified versions of such code,
+   with unchanged license). You may copy and distribute such a system following
+   the terms of the GNU GPL for LAMMPS and the licenses of the other code
+   concerned, provided that you include the source code of that other code
+   when and as the GNU GPL requires distribution of source code.
+
+   Note that people who make modified versions of LAMMPS are not obligated to
+   grant this special exception for their modified versions; it is their choice
+   whether to do so. The GNU General Public License gives permission to release
+   a modified version without this exception; this exception also makes it
+   possible to release a modified version which carries forward this exception.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Designed for use with the kim-api-2.1.0 (and newer) package
+------------------------------------------------------------------------- */
+
+#include "kim_command.h"
+
+#include "citeme.h"
+#include "error.h"
+
+// include KIM sub-command headers here
+#include "kim_init.h"
+#include "kim_interactions.h"
+#include "kim_param.h"
+#include "kim_property.h"
+#include "kim_query.h"
+
+using namespace LAMMPS_NS;
+
+static constexpr const char *const cite_openkim =
+  "OpenKIM: https://doi.org/10.1007/s11837-011-0102-6\n\n"
+  "@Article{tadmor:elliott:2011,\n"
+  " author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller "
+  "and C. A. Becker},\n"
+  " title = {The potential of atomistic simulations and the {K}nowledgebase of "
+  "{I}nteratomic {M}odels},\n"
+  " journal = {{JOM}},\n"
+  " year =    2011,\n"
+  " volume =  63,\n"
+  " number =  17,\n"
+  " pages =   {17},\n"
+  " doi =     {10.1007/s11837-011-0102-6}\n"
+  "}\n\n";
+
+static constexpr const char *const cite_openkim_query =
+  "OpenKIM query: https://doi.org/10.1063/5.0014267\n\n"
+  "@Article{karls:bierbaum:2020,\n"
+  " author = {D. S. Karls and M. Bierbaum and A. A. Alemi and R. S. Elliott "
+  "and J. P. Sethna and E. B. Tadmor},\n"
+  " title = {The {O}pen{KIM} processing pipeline: {A} cloud-based automatic "
+  "material property computation engine},\n"
+  " journal = {{T}he {J}ournal of {C}hemical {P}hysics},\n"
+  " year =    2020,\n"
+  " volume =  153,\n"
+  " number =  6,\n"
+  " pages =   {064104},\n"
+  " doi =     {10.1063/5.0014267}\n"
+  "}\n\n";
+
+/* ---------------------------------------------------------------------- */
+
+void KimCommand::command(int narg, char **arg)
+{
+  if (narg < 1) error->all(FLERR,"Illegal kim command");
+
+  const std::string subcmd(arg[0]);
+  narg--;
+  arg++;
+
+  if (lmp->citeme) lmp->citeme->add(cite_openkim);
+
+  if (subcmd == "init") {
+    KimInit *cmd = new KimInit(lmp);
+    cmd->command(narg, arg);
+    delete cmd;
+  } else if (subcmd == "interactions") {
+    KimInteractions *cmd = new KimInteractions(lmp);
+    cmd->command(narg, arg);
+    delete cmd;
+  } else if (subcmd == "param") {
+    KimParam *cmd = new KimParam(lmp);
+    cmd->command(narg, arg);
+    delete cmd;
+  } else if (subcmd == "property") {
+    KimProperty *cmd = new KimProperty(lmp);
+    cmd->command(narg, arg);
+    delete cmd;
+  } else if (subcmd == "query") {
+    if (lmp->citeme) lmp->citeme->add(cite_openkim_query);
+    KimQuery *cmd = new KimQuery(lmp);
+    cmd->command(narg, arg);
+    delete cmd;
+  } else error->all(FLERR, fmt::format("Unknown kim subcommand {}", subcmd));
+}
diff --git a/src/KIM/kim_command.h b/src/KIM/kim_command.h
new file mode 100644
index 0000000000..f327e4f2f3
--- /dev/null
+++ b/src/KIM/kim_command.h
@@ -0,0 +1,83 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing authors: Axel Kohlmeyer (Temple U)
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   This program is free software; you can redistribute it and/or modify it
+   under the terms of the GNU General Public License as published by the Free
+   Software Foundation; either version 2 of the License, or (at your option)
+   any later version.
+
+   This program is distributed in the hope that it will be useful, but WITHOUT
+   ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or
+   FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for
+   more details.
+
+   You should have received a copy of the GNU General Public License along with
+   this program; if not, see <https://www.gnu.org/licenses>.
+
+   Linking LAMMPS statically or dynamically with other modules is making a
+   combined work based on LAMMPS. Thus, the terms and conditions of the GNU
+   General Public License cover the whole combination.
+
+   In addition, as a special exception, the copyright holders of LAMMPS give
+   you permission to combine LAMMPS with free software programs or libraries
+   that are released under the GNU LGPL and with code included in the standard
+   release of the "kim-api" under the CDDL (or modified versions of such code,
+   with unchanged license). You may copy and distribute such a system following
+   the terms of the GNU GPL for LAMMPS and the licenses of the other code
+   concerned, provided that you include the source code of that other code
+   when and as the GNU GPL requires distribution of source code.
+
+   Note that people who make modified versions of LAMMPS are not obligated to
+   grant this special exception for their modified versions; it is their choice
+   whether to do so. The GNU General Public License gives permission to release
+   a modified version without this exception; this exception also makes it
+   possible to release a modified version which carries forward this exception.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Designed for use with the kim-api-2.1.0 (and newer) package
+------------------------------------------------------------------------- */
+
+#ifdef COMMAND_CLASS
+
+CommandStyle(kim,KimCommand)
+
+#else
+
+#ifndef LMP_KIM_COMMAND_H
+#define LMP_KIM_COMMAND_H
+
+#include "pointers.h"
+
+namespace LAMMPS_NS {
+
+class KimCommand : protected Pointers {
+ public:
+  KimCommand(class LAMMPS *lmp) : Pointers(lmp) {};
+  void command(int, char **);
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+
+*/
diff --git a/src/KIM/kim_init.cpp b/src/KIM/kim_init.cpp
index 2d639ede4c..2703ce24e0 100644
--- a/src/KIM/kim_init.cpp
+++ b/src/KIM/kim_init.cpp
@@ -81,34 +81,34 @@ using namespace LAMMPS_NS;
 
 void KimInit::command(int narg, char **arg)
 {
-  if ((narg < 2) || (narg > 3)) error->all(FLERR,"Illegal kim_init command");
+  if ((narg < 2) || (narg > 3)) error->all(FLERR, "Illegal 'kim init' command");
 
   if (domain->box_exist)
-    error->all(FLERR,"Must use 'kim_init' command before "
-                     "simulation box is defined");
+    error->all(FLERR, "Must use 'kim init' command before "
+                      "simulation box is defined");
+
   char *model_name = utils::strdup(arg[0]);
   char *user_units = utils::strdup(arg[1]);
   if (narg == 3) {
-    if (strcmp(arg[2],"unit_conversion_mode")==0) unit_conversion_mode = true;
+    auto arg_str = std::string(arg[2]);
+    if (arg_str == "unit_conversion_mode") unit_conversion_mode = true;
     else {
-      error->all(FLERR,fmt::format("Illegal kim_init command.\nThe argument "
-                                   "followed by unit_style {} is an optional "
-                                   "argument and when is used must "
-                                   "be unit_conversion_mode", user_units));
+      error->all(FLERR, fmt::format("Illegal 'kim init' command.\nThe argument "
+                                    "followed by unit_style {} is an optional "
+                                    "argument and when is used must "
+                                    "be unit_conversion_mode", user_units));
     }
   } else unit_conversion_mode = false;
 
   char *model_units;
   KIM_Model *pkim = nullptr;
 
-  if (universe->me == 0)
-    std::remove("kim.log");
-  if (universe->nprocs > 1)
-    MPI_Barrier(universe->uworld);
+  if (universe->me == 0) std::remove("kim.log");
+  if (universe->nprocs > 1) MPI_Barrier(universe->uworld);
 
   determine_model_type_and_units(model_name, user_units, &model_units, pkim);
 
-  write_log_cite(model_name);
+  write_log_cite(lmp, model_type, model_name);
 
   do_init(model_name, user_units, model_units, pkim);
 }
@@ -125,43 +125,44 @@ void get_kim_unit_names(
     KIM_TimeUnit & timeUnit,
     Error * error)
 {
-  if (strcmp(system,"real") == 0) {
+  const std::string system_str(system);
+  if (system_str == "real") {
     lengthUnit = KIM_LENGTH_UNIT_A;
     energyUnit = KIM_ENERGY_UNIT_kcal_mol;
     chargeUnit = KIM_CHARGE_UNIT_e;
     temperatureUnit = KIM_TEMPERATURE_UNIT_K;
     timeUnit = KIM_TIME_UNIT_fs;
-  } else if (strcmp(system,"metal") == 0) {
+  } else if (system_str == "metal") {
     lengthUnit = KIM_LENGTH_UNIT_A;
     energyUnit = KIM_ENERGY_UNIT_eV;
     chargeUnit = KIM_CHARGE_UNIT_e;
     temperatureUnit = KIM_TEMPERATURE_UNIT_K;
     timeUnit = KIM_TIME_UNIT_ps;
-  } else if (strcmp(system,"si") == 0) {
+  } else if (system_str == "si") {
     lengthUnit = KIM_LENGTH_UNIT_m;
     energyUnit = KIM_ENERGY_UNIT_J;
     chargeUnit = KIM_CHARGE_UNIT_C;
     temperatureUnit = KIM_TEMPERATURE_UNIT_K;
     timeUnit = KIM_TIME_UNIT_s;
-  } else if (strcmp(system,"cgs") == 0) {
+  } else if (system_str == "cgs") {
     lengthUnit = KIM_LENGTH_UNIT_cm;
     energyUnit = KIM_ENERGY_UNIT_erg;
     chargeUnit = KIM_CHARGE_UNIT_statC;
     temperatureUnit = KIM_TEMPERATURE_UNIT_K;
     timeUnit = KIM_TIME_UNIT_s;
-  } else if (strcmp(system,"electron") == 0) {
+  } else if (system_str == "electron") {
     lengthUnit = KIM_LENGTH_UNIT_Bohr;
     energyUnit = KIM_ENERGY_UNIT_Hartree;
     chargeUnit = KIM_CHARGE_UNIT_e;
     temperatureUnit = KIM_TEMPERATURE_UNIT_K;
     timeUnit = KIM_TIME_UNIT_fs;
-  } else if (strcmp(system,"lj") == 0 ||
-             strcmp(system,"micro") ==0 ||
-             strcmp(system,"nano")==0) {
-    error->all(FLERR,fmt::format("LAMMPS unit_style {} not supported "
-                                 "by KIM models", system));
+  } else if ((system_str == "lj") ||
+             (system_str == "micro") ||
+             (system_str == "nano")) {
+    error->all(FLERR, fmt::format("LAMMPS unit_style {} not supported "
+                                  "by KIM models", system_str));
   } else {
-    error->all(FLERR,"Unknown unit_style");
+    error->all(FLERR, "Unknown unit_style");
   }
 }
 }  // namespace
@@ -182,13 +183,13 @@ void KimInit::determine_model_type_and_units(char * model_name,
 
   int kim_error = KIM_Collections_Create(&collections);
   if (kim_error)
-    error->all(FLERR,"Unable to access KIM Collections to find Model");
+    error->all(FLERR, "Unable to access KIM Collections to find Model");
 
   auto logID = fmt::format("{}_Collections", comm->me);
   KIM_Collections_SetLogID(collections, logID.c_str());
 
   kim_error = KIM_Collections_GetItemType(collections, model_name, &itemType);
-  if (kim_error) error->all(FLERR,"KIM Model name not found");
+  if (kim_error) error->all(FLERR, "KIM Model name not found");
   KIM_Collections_Destroy(&collections);
 
   if (KIM_CollectionItemType_Equal(itemType,
@@ -205,7 +206,7 @@ void KimInit::determine_model_type_and_units(char * model_name,
                                      &units_accepted,
                                      &pkim);
 
-    if (kim_error) error->all(FLERR,"Unable to load KIM Simulator Model");
+    if (kim_error) error->all(FLERR, "Unable to load KIM Simulator Model");
 
     model_type = MO;
 
@@ -239,17 +240,17 @@ void KimInit::determine_model_type_and_units(char * model_name,
         }
         KIM_Model_Destroy(&pkim);
       }
-      error->all(FLERR,"KIM Model does not support any lammps unit system");
+      error->all(FLERR, "KIM Model does not support any lammps unit system");
     } else {
       KIM_Model_Destroy(&pkim);
-      error->all(FLERR,"KIM Model does not support the requested unit system");
+      error->all(FLERR, "KIM Model does not support the requested unit system");
     }
   } else if (KIM_CollectionItemType_Equal(
              itemType, KIM_COLLECTION_ITEM_TYPE_simulatorModel)) {
     KIM_SimulatorModel * simulatorModel;
     kim_error = KIM_SimulatorModel_Create(model_name, &simulatorModel);
     if (kim_error)
-      error->all(FLERR,"Unable to load KIM Simulator Model");
+      error->all(FLERR, "Unable to load KIM Simulator Model");
     model_type = SM;
 
     logID = fmt::format("{}_SimulatorModel", comm->me);
@@ -257,15 +258,16 @@ void KimInit::determine_model_type_and_units(char * model_name,
 
     int sim_fields;
     int sim_lines;
-    char const * sim_field;
-    char const * sim_value;
+    char const *sim_field;
+    char const *sim_value;
     KIM_SimulatorModel_GetNumberOfSimulatorFields(simulatorModel, &sim_fields);
     KIM_SimulatorModel_CloseTemplateMap(simulatorModel);
-    for (int i=0; i < sim_fields; ++i) {
+    for (int i = 0; i < sim_fields; ++i) {
       KIM_SimulatorModel_GetSimulatorFieldMetadata(
-          simulatorModel, i, &sim_lines, &sim_field);
+        simulatorModel, i, &sim_lines, &sim_field);
 
-      if (0 == strcmp(sim_field,"units")) {
+      const std::string sim_field_str(sim_field);
+      if (sim_field_str == "units") {
         KIM_SimulatorModel_GetSimulatorFieldLine(
           simulatorModel, i, 0, &sim_value);
         *model_units = utils::strdup(sim_value);
@@ -274,16 +276,19 @@ void KimInit::determine_model_type_and_units(char * model_name,
     }
     KIM_SimulatorModel_Destroy(&simulatorModel);
 
-    if ((! unit_conversion_mode) && (strcmp(*model_units, user_units)!=0)) {
-      error->all(FLERR,fmt::format("Incompatible units for KIM Simulator Model"
-                                   ", required units = {}", *model_units));
+    const std::string model_units_str(*model_units);
+    const std::string user_units_str(user_units);
+    if ((!unit_conversion_mode) && (model_units_str != user_units_str)) {
+      error->all(FLERR, fmt::format("Incompatible units for KIM Simulator Model"
+                                    ", required units = {}", model_units_str));
     }
   }
 }
 
 /* ---------------------------------------------------------------------- */
 
-void KimInit::do_init(char *model_name, char *user_units, char *model_units, KIM_Model *&pkim)
+void KimInit::do_init(char *model_name, char *user_units, char *model_units,
+                      KIM_Model *&pkim)
 {
   // create storage proxy fix. delete existing fix, if needed.
 
@@ -298,14 +303,13 @@ void KimInit::do_init(char *model_name, char *user_units, char *model_units, KIM
   fix_store->setptr("model_units", (void *) model_units);
 
   // Begin output to log file
-  input->write_echo("#=== BEGIN kim-init ==========================================\n");
+  input->write_echo("#=== BEGIN kim init ==================================="
+                    "=======\n");
 
-  KIM_SimulatorModel * simulatorModel;
+  KIM_SimulatorModel *simulatorModel;
   if (model_type == SM) {
-    int kim_error =
-      KIM_SimulatorModel_Create(model_name, &simulatorModel);
-    if (kim_error)
-      error->all(FLERR,"Unable to load KIM Simulator Model");
+    int kim_error = KIM_SimulatorModel_Create(model_name, &simulatorModel);
+    if (kim_error) error->all(FLERR, "Unable to load KIM Simulator Model");
 
     auto logID = fmt::format("{}_SimulatorModel", comm->me);
     KIM_SimulatorModel_SetLogID(simulatorModel, logID.c_str());
@@ -314,21 +318,16 @@ void KimInit::do_init(char *model_name, char *user_units, char *model_units, KIM
     KIM_SimulatorModel_GetSimulatorNameAndVersion(
         simulatorModel, &sim_name, &sim_version);
 
-    if (0 != strcmp(sim_name,"LAMMPS"))
-      error->all(FLERR,"Incompatible KIM Simulator Model");
+    const std::string sim_name_str(sim_name);
+    if (sim_name_str != "LAMMPS")
+      error->all(FLERR, "Incompatible KIM Simulator Model");
 
     if (comm->me == 0) {
-      std::string mesg("# Using KIM Simulator Model : ");
-      mesg += model_name;
-      mesg += "\n";
-      mesg += "# For Simulator             : ";
-      mesg += std::string(sim_name) + " " + sim_version + "\n";
-      mesg += "# Running on                : LAMMPS ";
-      mesg += lmp->version;
-      mesg += "\n";
-      mesg += "#\n";
-
-      utils::logmesg(lmp,mesg);
+      auto mesg = fmt::format("# Using KIM Simulator Model : {}\n"
+        "# For Simulator             : {} {}\n"
+        "# Running on                : LAMMPS {}\n#\n", model_name,
+        sim_name_str, sim_version, lmp->version);
+      utils::logmesg(lmp, mesg);
     }
 
     fix_store->setptr("simulator_model", (void *) simulatorModel);
@@ -343,10 +342,28 @@ void KimInit::do_init(char *model_name, char *user_units, char *model_units, KIM
 
   // set units
 
-  std::string cmd("units ");
-  cmd += model_units;
+  const std::string model_units_str(model_units);
+  auto cmd = fmt::format("units {}", model_units_str);
   input->one(cmd);
 
+  // Set the skin and timestep default values as
+  // 2.0 Angstroms and 1.0 femtosecond
+
+  const std::string skin_cmd =
+    (model_units_str == "real") ? "neighbor 2.0 bin   # Angstroms":
+    (model_units_str == "metal") ? "neighbor 2.0 bin   # Angstroms":
+    (model_units_str == "si") ? "neighbor 2e-10 bin   # meters":
+    (model_units_str == "cgs") ? "neighbor 2e-8 bin   # centimeters":
+    "neighbor 3.77945224 bin   # Bohr";
+  const std::string step_cmd =
+    (model_units_str == "real") ? "timestep 1.0       # femtoseconds":
+    (model_units_str == "metal") ? "timestep 1.0e-3    # picoseconds":
+    (model_units_str == "si") ? "timestep 1e-15       # seconds":
+    (model_units_str == "cgs") ? "timestep 1e-15      # seconds":
+    "timestep 1.0              # femtoseconds";
+  input->one(skin_cmd);
+  input->one(step_cmd);
+
   if (model_type == SM) {
     int sim_fields, sim_lines;
     char const *sim_field, *sim_value;
@@ -354,13 +371,15 @@ void KimInit::do_init(char *model_name, char *user_units, char *model_units, KIM
 
     // init model
 
-    for (int i=0; i < sim_fields; ++i) {
+    for (int i = 0; i < sim_fields; ++i) {
       KIM_SimulatorModel_GetSimulatorFieldMetadata(
-          simulatorModel,i,&sim_lines,&sim_field);
-      if (0 == strcmp(sim_field,"model-init")) {
-        for (int j=0; j < sim_lines; ++j) {
+        simulatorModel, i, &sim_lines, &sim_field);
+
+      const std::string sim_field_str(sim_field);
+      if (sim_field_str == "model-init") {
+        for (int j = 0; j < sim_lines; ++j) {
           KIM_SimulatorModel_GetSimulatorFieldLine(
-              simulatorModel,i,j,&sim_value);
+            simulatorModel, i, j, &sim_value);
           input->one(sim_value);
         }
         break;
@@ -388,17 +407,17 @@ void KimInit::do_init(char *model_name, char *user_units, char *model_units, KIM
         &extent, &str_name, &str_desc);
         max_len = MAX(max_len, (int)strlen(str_name));
       }
-      max_len = MAX(18,max_len+1);
+      max_len = MAX(18, max_len + 1);
       mesg += fmt::format(" No.      | {:<{}} | data type  | extent\n",
                           "Parameter name", max_len);
-      mesg += fmt::format("{:-<{}}\n","-",max_len+35);
+      mesg += fmt::format("{:-<{}}\n", "-", max_len + 35);
       for (int i = 0; i < numberOfParameters; ++i) {
         KIM_Model_GetParameterMetadata(pkim, i, &kim_DataType,
         &extent, &str_name, &str_desc);
         auto data_type = std::string("\"");
         data_type += KIM_DataType_ToString(kim_DataType) + std::string("\"");
-        mesg += fmt::format(" {:<8} | {:<{}} | {:<10} | {}\n",i+1,str_name,
-                            max_len,data_type,extent);
+        mesg += fmt::format(" {:<8} | {:<{}} | {:<10} | {}\n", i + 1, str_name,
+                            max_len, data_type, extent);
       }
     } else mesg += "No mutable parameters.\n";
 
@@ -407,7 +426,8 @@ void KimInit::do_init(char *model_name, char *user_units, char *model_units, KIM
   }
 
   // End output to log file
-  input->write_echo("#=== END kim-init ============================================\n\n");
+  input->write_echo("#=== END kim init ====================================="
+                    "=======\n\n");
 }
 
 /* ---------------------------------------------------------------------- */
@@ -417,7 +437,7 @@ void KimInit::do_variables(const std::string &from, const std::string &to)
   // refuse conversion from or to reduced units
 
   if ((from == "lj") || (to == "lj"))
-    error->all(FLERR,"Cannot set up conversion variables for 'lj' units");
+    error->all(FLERR, "Cannot set up conversion variables for 'lj' units");
 
   // get index to internal style variables. create, if needed.
   // set conversion factors for newly created variables.
@@ -442,7 +462,7 @@ void KimInit::do_variables(const std::string &from, const std::string &to)
                          nullptr};
 
   input->write_echo(fmt::format("# Conversion factors from {} to {}:\n",
-                                from,to));
+                                from, to));
 
   auto variable = input->variable;
   for (int i = 0; units[i] != nullptr; ++i) {
@@ -452,16 +472,14 @@ void KimInit::do_variables(const std::string &from, const std::string &to)
       variable->set(var_str + " internal 1.0");
       v_unit = variable->find(var_str.c_str());
     }
-    ier = lammps_unit_conversion(units[i],
-                                 from,
-                                 to,
+    ier = lammps_unit_conversion(units[i], from, to,
                                  conversion_factor);
     if (ier != 0)
-      error->all(FLERR,fmt::format("Unable to obtain conversion factor: "
-                                   "unit = {}; from = {}; to = {}",
-                                   units[i], from, to));
+      error->all(FLERR, fmt::format("Unable to obtain conversion factor: "
+                                    "unit = {}; from = {}; to = {}",
+                                    units[i], from, to));
 
-    variable->internal_set(v_unit,conversion_factor);
+    variable->internal_set(v_unit, conversion_factor);
     input->write_echo(fmt::format("variable {:<15s} internal {:<15.12e}\n",
                                   var_str, conversion_factor));
   }
@@ -470,46 +488,62 @@ void KimInit::do_variables(const std::string &from, const std::string &to)
 
 /* ---------------------------------------------------------------------- */
 
-void KimInit::write_log_cite(char *model_name)
+void KimInit::write_log_cite(class LAMMPS *lmp,
+                             KimInit::model_type_enum model_type,
+                             char *model_name)
 {
-  KIM_Collections * collections;
-  int err = KIM_Collections_Create(&collections);
-  if (err) return;
+  if (!lmp->citeme) return;
 
-  auto logID = fmt::format("{}_Collections", comm->me);
-  KIM_Collections_SetLogID(collections, logID.c_str());
+  std::string model_name_str(model_name);
+  std::string re = "[MS][OM]_\\d\\d\\d\\d\\d\\d\\d\\d\\d\\d\\d\\d_\\d\\d\\d";
+  std::string kim_id = utils::strfind(model_name_str, re);
 
-  int extent;
-  if (model_type == MO) {
-    err = KIM_Collections_CacheListOfItemMetadataFiles(
-      collections, KIM_COLLECTION_ITEM_TYPE_portableModel,
-      model_name,&extent);
-  } else if (model_type == SM) {
-    err = KIM_Collections_CacheListOfItemMetadataFiles(
-      collections, KIM_COLLECTION_ITEM_TYPE_simulatorModel,
-      model_name, &extent);
+  std::string cite_id;
+  if (kim_id.empty()) {
+    cite_id = fmt::format("KIM potential: unpublished, \"{}\"\n",model_name_str);
   } else {
-    error->all(FLERR,"Unknown model type");
-  }
+    KIM_Collections *collections;
+    int err = KIM_Collections_Create(&collections);
+    if (err) return;
 
-  if (err) {
-    KIM_Collections_Destroy(&collections);
-    return;
-  }
+    auto logID = fmt::format("{}_Collections", lmp->comm->me);
+    KIM_Collections_SetLogID(collections, logID.c_str());
 
-  for (int i = 0; i < extent; ++i) {
-    char const * fileName;
-    int availableAsString;
-    char const * fileString;
-    err = KIM_Collections_GetItemMetadataFile(
-        collections, i, &fileName, nullptr, nullptr,
-        &availableAsString, &fileString);
-    if (err) continue;
-
-    if (0 == strncmp("kimcite",fileName,7)) {
-      if ((lmp->citeme) && (availableAsString)) lmp->citeme->add(fileString);
+    int extent;
+    if (model_type == MO) {
+      err = KIM_Collections_CacheListOfItemMetadataFiles(
+          collections, KIM_COLLECTION_ITEM_TYPE_portableModel,
+          model_name, &extent);
+    } else if (model_type == SM) {
+      err = KIM_Collections_CacheListOfItemMetadataFiles(
+          collections, KIM_COLLECTION_ITEM_TYPE_simulatorModel,
+          model_name, &extent);
+    } else {
+      lmp->error->all(FLERR, "Unknown model type");
     }
+
+    if (err) {
+      KIM_Collections_Destroy(&collections);
+      return;
+    }
+
+    cite_id = fmt::format("OpenKIM potential: https://openkim.org/cite/"
+                          "{}#item-citation\n\n",kim_id);
+
+    for (int i = 0; i < extent; ++i) {
+      char const *fileName;
+      int availableAsString;
+      char const *fileString;
+      err = KIM_Collections_GetItemMetadataFile(
+          collections, i, &fileName, nullptr, nullptr,
+          &availableAsString, &fileString);
+      if (err) continue;
+
+      if (utils::strmatch(fileName, "^kimcite") && availableAsString)
+        cite_id += fileString;
+    }
+    KIM_Collections_Destroy(&collections);
   }
 
-  KIM_Collections_Destroy(&collections);
+  lmp->citeme->add(cite_id);
 }
diff --git a/src/KIM/kim_init.h b/src/KIM/kim_init.h
index 8fa3247b22..a345340dc9 100644
--- a/src/KIM/kim_init.h
+++ b/src/KIM/kim_init.h
@@ -56,12 +56,6 @@
    Designed for use with the kim-api-2.1.0 (and newer) package
 ------------------------------------------------------------------------- */
 
-#ifdef COMMAND_CLASS
-
-CommandStyle(kim_init,KimInit)
-
-#else
-
 #ifndef LMP_KIM_INIT_H
 #define LMP_KIM_INIT_H
 
@@ -76,20 +70,19 @@ class KimInit : protected Pointers {
  public:
   KimInit(class LAMMPS *lmp) : Pointers(lmp) {};
   void command(int, char **);
- private:
   enum model_type_enum {MO, SM};
+  static void write_log_cite(class LAMMPS *, model_type_enum, char *);
+ private:
   model_type_enum model_type;
   bool unit_conversion_mode;
 
   void determine_model_type_and_units(char *, char *, char **, KIM_Model *&);
-  void write_log_cite(char *);
   void do_init(char *, char *, char *, KIM_Model *&);
   void do_variables(const std::string &, const std::string &);
 };
 
 }
 
-#endif
 #endif
 
 /* ERROR/WARNING messages:
diff --git a/src/KIM/kim_interactions.cpp b/src/KIM/kim_interactions.cpp
index afb1391606..f12c1774d2 100644
--- a/src/KIM/kim_interactions.cpp
+++ b/src/KIM/kim_interactions.cpp
@@ -12,11 +12,11 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing authors: Axel Kohlmeyer (Temple U),
-                         Ryan S. Elliott (UMN)
-                         Ellad B. Tadmor (UMN)
-                         Ronald Miller   (Carleton U)
-                         Yaser Afshar (UMN)
+   Contributing authors: Axel Kohlmeyer  (Temple U),
+                         Ryan S. Elliott (UMN),
+                         Ellad B. Tadmor (UMN),
+                         Ronald Miller   (Carleton U),
+                         Yaser Afshar    (UMN)
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
@@ -65,6 +65,7 @@
 #include "error.h"
 #include "fix_store_kim.h"
 #include "input.h"
+#include "variable.h"
 #include "modify.h"
 #include "update.h"
 
@@ -83,13 +84,13 @@ using namespace LAMMPS_NS;
 
 void KimInteractions::command(int narg, char **arg)
 {
-  if (narg < 1) error->all(FLERR,"Illegal kim_interactions command");
+  if (narg < 1) error->all(FLERR, "Illegal 'kim interactions' command");
 
   if (!domain->box_exist)
-    error->all(FLERR,"Must use 'kim_interactions' command after "
-                     "simulation box is defined");
+    error->all(FLERR, "Must use 'kim interactions' command after "
+                      "simulation box is defined");
 
-  do_setup(narg,arg);
+  do_setup(narg, arg);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -97,14 +98,15 @@ void KimInteractions::command(int narg, char **arg)
 void KimInteractions::do_setup(int narg, char **arg)
 {
   bool fixed_types;
-  if ((narg == 1) && (0 == strcmp("fixed_types",arg[0]))) {
+  const std::string arg_str(arg[0]);
+  if ((narg == 1) && (arg_str == "fixed_types")) {
     fixed_types = true;
   } else if (narg != atom->ntypes) {
-    error->all(FLERR,fmt::format("Illegal kim_interactions command.\nThe "
-                                 "LAMMPS simulation has {} atom type(s), but "
-                                 "{} chemical species passed to the "
-                                 "kim_interactions command",
-                                 atom->ntypes, narg));
+    error->all(FLERR, fmt::format("Illegal 'kim interactions' command.\nThe "
+                                  "LAMMPS simulation has {} atom type(s), but "
+                                  "{} chemical species passed to the "
+                                  "'kim interactions' command",
+                                  atom->ntypes, narg));
   } else {
     fixed_types = false;
   }
@@ -112,7 +114,7 @@ void KimInteractions::do_setup(int narg, char **arg)
   char *model_name = nullptr;
   KIM_SimulatorModel *simulatorModel(nullptr);
 
-  // check if we had a kim_init command by finding fix STORE/KIM
+  // check if we had a kim init command by finding fix STORE/KIM
   // retrieve model name and pointer to simulator model class instance.
   // validate model name if not given as null pointer.
 
@@ -121,12 +123,14 @@ void KimInteractions::do_setup(int narg, char **arg)
     FixStoreKIM *fix_store = (FixStoreKIM *) modify->fix[ifix];
     model_name = (char *)fix_store->getptr("model_name");
     simulatorModel = (KIM_SimulatorModel *)fix_store->getptr("simulator_model");
-  } else error->all(FLERR,"Must use 'kim_init' before 'kim_interactions'");
+  } else error->all(FLERR, "Must use 'kim init' before 'kim interactions'");
 
   // Begin output to log file
-  input->write_echo("#=== BEGIN kim_interactions ==================================\n");
+  input->write_echo("#=== BEGIN kim interactions ==========================="
+                    "=======\n");
 
   if (simulatorModel) {
+    auto first_visit = input->variable->find("kim_update");
     if (!fixed_types) {
       std::string atom_type_sym_list =
         fmt::format("{}", fmt::join(arg, arg + narg, " "));
@@ -149,7 +153,7 @@ void KimInteractions::do_setup(int narg, char **arg)
       bool species_is_supported;
       char const *sim_species;
       KIM_SimulatorModel_GetNumberOfSupportedSpecies(
-          simulatorModel,&sim_num_species);
+          simulatorModel, &sim_num_species);
 
       for (auto atom_type_sym : utils::split_words(atom_type_sym_list)) {
         species_is_supported = false;
@@ -160,8 +164,8 @@ void KimInteractions::do_setup(int narg, char **arg)
           if (atom_type_sym == sim_species) species_is_supported = true;
         }
         if (!species_is_supported) {
-          error->all(FLERR,fmt::format("Species '{}' is not supported by this "
-                                       "KIM Simulator Model", atom_type_sym));
+          error->all(FLERR, fmt::format("Species '{}' is not supported by this "
+                                        "KIM Simulator Model", atom_type_sym));
         }
       }
     } else {
@@ -177,11 +181,15 @@ void KimInteractions::do_setup(int narg, char **arg)
       KIM_SimulatorModel_GetSimulatorFieldMetadata(
           simulatorModel, i, &sim_lines, &sim_field);
 
-      if (strcmp(sim_field,"units") == 0) {
+      const std::string sim_field_str(sim_field);
+      if (sim_field_str == "units") {
         KIM_SimulatorModel_GetSimulatorFieldLine(
           simulatorModel, i, 0, &sim_value);
-        if (strcmp(sim_value,update->unit_style) != 0)
-          error->all(FLERR,"Incompatible units for KIM Simulator Model");
+
+        const std::string sim_value_str(sim_value);
+        const std::string unit_style_str(update->unit_style);
+        if (sim_value_str != unit_style_str)
+          error->all(FLERR, "Incompatible units for KIM Simulator Model");
       }
     }
 
@@ -189,16 +197,20 @@ void KimInteractions::do_setup(int narg, char **arg)
     for (int i = 0; i < sim_fields; ++i) {
       KIM_SimulatorModel_GetSimulatorFieldMetadata(
         simulatorModel, i, &sim_lines, &sim_field);
-      if (strcmp(sim_field,"model-defn") == 0) {
-        if (domain->periodicity[0]&&
-            domain->periodicity[1]&&
+
+      const std::string sim_field_str(sim_field);
+      if (sim_field_str == "model-defn") {
+        if (first_visit < 0) input->one("variable kim_update equal 0");
+        else  input->one("variable kim_update equal 1");
+        if (domain->periodicity[0] &&
+            domain->periodicity[1] &&
             domain->periodicity[2])
           input->one("variable kim_periodic equal 1");
-        else if (domain->periodicity[0]&&
-                 domain->periodicity[1]&&
+        else if (!domain->periodicity[0] &&
+                 !domain->periodicity[1] &&
                  !domain->periodicity[2])
-          input->one("variable kim_periodic equal 2");
-        else input->one("variable kim_periodic equal 0");
+          input->one("variable kim_periodic equal 0");
+        else input->one("variable kim_periodic equal 2");
 
         // KIM Simulator Model has a Model definition
         no_model_definition = false;
@@ -206,12 +218,12 @@ void KimInteractions::do_setup(int narg, char **arg)
         for (int j = 0; j < sim_lines; ++j) {
           KIM_SimulatorModel_GetSimulatorFieldLine(
             simulatorModel, i, j, &sim_value);
-          if (utils::strmatch(sim_value,"^KIM_SET_TYPE_PARAMETERS")) {
+          if (utils::strmatch(sim_value, "^KIM_SET_TYPE_PARAMETERS")) {
             // Notes regarding the KIM_SET_TYPE_PARAMETERS command
             //  * This is an INTERNAL command.
             //  * It is intended for use only by KIM Simulator Models.
             //  * It is not possible to use this command outside of the context
-            //    of the kim_interactions command and KIM Simulator Models.
+            //    of the kim interactions command and KIM Simulator Models.
             //  * The command performs a transformation from symbolic
             //    string-based atom types to lammps numeric atom types for
             //    the pair_coeff and charge settings.
@@ -227,16 +239,17 @@ void KimInteractions::do_setup(int narg, char **arg)
     }
 
     if (no_model_definition)
-      error->all(FLERR,"KIM Simulator Model has no Model definition");
+      error->all(FLERR, "KIM Simulator Model has no Model definition");
 
     KIM_SimulatorModel_OpenAndInitializeTemplateMap(simulatorModel);
 
   } else {
 
+
     // not a simulator model. issue pair_style and pair_coeff commands.
 
     if (fixed_types)
-      error->all(FLERR,"fixed_types cannot be used with a KIM Portable Model");
+      error->all(FLERR, "fixed_types cannot be used with a KIM Portable Model");
 
     // NOTE: all references to arg must appear before calls to input->one()
     // as that will reset the argument vector.
@@ -250,7 +263,8 @@ void KimInteractions::do_setup(int narg, char **arg)
   }
 
   // End output to log file
-  input->write_echo("#=== END kim_interactions ====================================\n\n");
+  input->write_echo("#=== END kim interactions ============================="
+                    "=======\n\n");
 }
 
 /* ---------------------------------------------------------------------- */
@@ -261,18 +275,18 @@ void KimInteractions::KIM_SET_TYPE_PARAMETERS(const std::string &input_line) con
 
   const std::string key = words[1];
   if (key != "pair" && key != "charge")
-    error->one(FLERR,fmt::format("Unrecognized KEY {} for "
-                                 "KIM_SET_TYPE_PARAMETERS command", key));
+    error->one(FLERR, fmt::format("Unrecognized KEY {} for "
+                                  "KIM_SET_TYPE_PARAMETERS command", key));
 
   std::string filename = words[2];
-  std::vector<std::string> species(words.begin()+3,words.end());
+  std::vector<std::string> species(words.begin() + 3, words.end());
   if ((int)species.size() != atom->ntypes)
-    error->one(FLERR,"Incorrect args for KIM_SET_TYPE_PARAMETERS command");
+    error->one(FLERR, "Incorrect args for KIM_SET_TYPE_PARAMETERS command");
 
   FILE *fp = nullptr;
   if (comm->me == 0) {
-    fp = fopen(filename.c_str(),"r");
-    if (fp == nullptr) error->one(FLERR,"Parameter file not found");
+    fp = fopen(filename.c_str(), "r");
+    if (fp == nullptr) error->one(FLERR, "Parameter file not found");
   }
 
   char line[MAXLINE], *ptr;
@@ -280,16 +294,16 @@ void KimInteractions::KIM_SET_TYPE_PARAMETERS(const std::string &input_line) con
 
   while (1) {
     if (comm->me == 0) {
-      ptr = fgets(line,MAXLINE,fp);
+      ptr = fgets(line, MAXLINE,fp);
       if (ptr == nullptr) {
         eof = 1;
         fclose(fp);
       } else n = strlen(line) + 1;
     }
-    MPI_Bcast(&eof,1,MPI_INT,0,world);
+    MPI_Bcast(&eof, 1, MPI_INT, 0, world);
     if (eof) break;
-    MPI_Bcast(&n,1,MPI_INT,0,world);
-    MPI_Bcast(line,n,MPI_CHAR,0,world);
+    MPI_Bcast(&n, 1, MPI_INT, 0, world);
+    MPI_Bcast(line, n, MPI_CHAR, 0, world);
 
     auto trimmed = utils::trim_comment(line);
     if (trimmed.find_first_not_of(" \t\n\r") == std::string::npos) continue;
@@ -300,13 +314,13 @@ void KimInteractions::KIM_SET_TYPE_PARAMETERS(const std::string &input_line) con
         for (int ib = ia; ib < atom->ntypes; ++ib)
           if (((species[ia] == words[0]) && (species[ib] == words[1]))
               || ((species[ib] == words[0]) && (species[ia] == words[1])))
-            input->one(fmt::format("pair_coeff {} {} {}",ia+1,ib+1,
-              fmt::join(words.begin()+2,words.end()," ")));
+            input->one(fmt::format("pair_coeff {} {} {}", ia + 1, ib + 1,
+              fmt::join(words.begin() + 2, words.end(), " ")));
       }
     } else {
       for (int ia = 0; ia < atom->ntypes; ++ia)
         if (species[ia] == words[0])
-          input->one(fmt::format("set type {} charge {}",ia+1,words[1]));
+          input->one(fmt::format("set type {} charge {}", ia + 1, words[1]));
     }
   }
 }
diff --git a/src/KIM/kim_interactions.h b/src/KIM/kim_interactions.h
index 071e5b284f..8790f2df14 100644
--- a/src/KIM/kim_interactions.h
+++ b/src/KIM/kim_interactions.h
@@ -56,12 +56,6 @@
    Designed for use with the kim-api-2.1.0 (and newer) package
 ------------------------------------------------------------------------- */
 
-#ifdef COMMAND_CLASS
-
-CommandStyle(kim_interactions,KimInteractions)
-
-#else
-
 #ifndef LMP_KIM_INTERACTIONS_H
 #define LMP_KIM_INTERACTIONS_H
 
@@ -81,7 +75,6 @@ class KimInteractions : protected Pointers {
 
 }
 
-#endif
 #endif
 
 /* ERROR/WARNING messages:
diff --git a/src/KIM/kim_param.cpp b/src/KIM/kim_param.cpp
index 1628bb56d9..b7e3f4148e 100644
--- a/src/KIM/kim_param.cpp
+++ b/src/KIM/kim_param.cpp
@@ -90,43 +90,45 @@ void get_kim_unit_names(
     KIM_TimeUnit &timeUnit,
     Error *error)
 {
-  if ((strcmp(system, "real") == 0)) {
+  const std::string system_str(system);
+  if (system_str == "real") {
     lengthUnit = KIM_LENGTH_UNIT_A;
     energyUnit = KIM_ENERGY_UNIT_kcal_mol;
     chargeUnit = KIM_CHARGE_UNIT_e;
     temperatureUnit = KIM_TEMPERATURE_UNIT_K;
     timeUnit = KIM_TIME_UNIT_fs;
-  } else if ((strcmp(system, "metal") == 0)) {
+  } else if (system_str == "metal") {
     lengthUnit = KIM_LENGTH_UNIT_A;
     energyUnit = KIM_ENERGY_UNIT_eV;
     chargeUnit = KIM_CHARGE_UNIT_e;
     temperatureUnit = KIM_TEMPERATURE_UNIT_K;
     timeUnit = KIM_TIME_UNIT_ps;
-  } else if ((strcmp(system, "si") == 0)) {
+  } else if (system_str == "si") {
     lengthUnit = KIM_LENGTH_UNIT_m;
     energyUnit = KIM_ENERGY_UNIT_J;
     chargeUnit = KIM_CHARGE_UNIT_C;
     temperatureUnit = KIM_TEMPERATURE_UNIT_K;
     timeUnit = KIM_TIME_UNIT_s;
-  } else if ((strcmp(system, "cgs") == 0)) {
+  } else if (system_str == "cgs") {
     lengthUnit = KIM_LENGTH_UNIT_cm;
     energyUnit = KIM_ENERGY_UNIT_erg;
     chargeUnit = KIM_CHARGE_UNIT_statC;
     temperatureUnit = KIM_TEMPERATURE_UNIT_K;
     timeUnit = KIM_TIME_UNIT_s;
-  } else if ((strcmp(system, "electron") == 0)) {
+  } else if (system_str == "electron") {
     lengthUnit = KIM_LENGTH_UNIT_Bohr;
     energyUnit = KIM_ENERGY_UNIT_Hartree;
     chargeUnit = KIM_CHARGE_UNIT_e;
     temperatureUnit = KIM_TEMPERATURE_UNIT_K;
     timeUnit = KIM_TIME_UNIT_fs;
-  } else if (strcmp(system,"lj") == 0 ||
-             strcmp(system,"micro") ==0 ||
-             strcmp(system,"nano")==0) {
-    error->all(FLERR,fmt::format("LAMMPS unit_style {} not supported "
-                                 "by KIM models", system));
-  } else
+  } else if ((system_str == "lj") ||
+             (system_str == "micro") ||
+             (system_str == "nano")) {
+    error->all(FLERR, fmt::format("LAMMPS unit_style {} not supported "
+                                  "by KIM models", system_str));
+  } else {
     error->all(FLERR, "Unknown unit_style");
+  }
 }
 } // namespace
 
@@ -134,42 +136,30 @@ void get_kim_unit_names(
 
 KimParam::KimParam(LAMMPS *lmp) : Pointers(lmp) {}
 
-KimParam::~KimParam() {}
-
 void KimParam::command(int narg, char **arg)
 {
-  // kim_param is a command for
+  // kim param is a command for
   // getting/setting the value of a %KIM PM parameter
   //
-  // kim_param get param_name index_range variables formatarg
-  // kim_param set param_name index_range values
+  // kim param get param_name index_range variables formatarg
+  // kim param set param_name index_range values
+  //
+  // kim param get paramname 1 varname
+  // kim param get paramname index_range varname_1, ..., varname_N
+  // kim param get paramname index_range varname_base split
+  // kim param get paramname index_range varname_base list
+  // kim param set paramname index_range values
 
-  // kim_param   get paramname 1 varname
-  // kim_param   get paramname index_range varname_1, ..., varname_N
-  // kim_param   get paramname index_range varname_base split
-  // kim_param   get paramname index_range varname_base list
-  // kim_param   set paramname index_range values
+  if (narg < 4) error->all(FLERR, "Illegal 'kim param' command");
 
-  if (narg < 4)
-    error->all(FLERR, "Illegal kim_param command");
-
-  std::string kim_param_get_set = arg[0];
+  std::string kim_param_get_set(arg[0]);
 
   if ((kim_param_get_set != "get") && (kim_param_get_set != "set")) {
-    std::string msg("Incorrect arguments in kim_param command.\n");
-    msg += "'kim_param get/set' is mandatory";
+    std::string msg("Incorrect arguments in 'kim param' command.\n");
+    msg += "'kim param get/set' is mandatory";
     error->all(FLERR, msg);
   }
 
-  // Check if we called a kim_init command
-  // by finding fix STORE/KIM
-  // retrieve model name and model units.
-
-  char *model_name;
-  char *model_units;
-
-  bool isPortableModel(false);
-
   int const ifix = modify->find_fix("KIM_MODEL_STORE");
   if (ifix >= 0) {
     FixStoreKIM *fix_store = reinterpret_cast<FixStoreKIM *>(modify->fix[ifix]);
@@ -178,31 +168,25 @@ void KimParam::command(int narg, char **arg)
         reinterpret_cast<KIM_SimulatorModel *>(
             fix_store->getptr("simulator_model"));
 
-    isPortableModel = simulatorModel ? false : true;
-    if (!isPortableModel)
-      error->all(FLERR, "kim_param can only be used with a KIM Portable Model");
+    if (simulatorModel)
+      error->all(FLERR,
+        "'kim param' can only be used with a KIM Portable Model");
+  }
 
-    model_name = (char *)fix_store->getptr("model_name");
-    model_units = (char *)fix_store->getptr("model_units");
-  } else
-    error->all(FLERR, "Must use 'kim_init' before 'kim_param'");
-
-  input->write_echo(fmt::format("#=== BEGIN kim-param {} ==================="
-                                "==================\n",kim_param_get_set));
+  input->write_echo(fmt::format("#=== BEGIN kim param {} ==================="
+                                "==================\n", kim_param_get_set));
 
   KIM_Model *pkim = nullptr;
 
   std::string atom_type_list;
 
-  int kim_error;
-
   bool isPairStyleAssigned = force->pair ? true : false;
   if (isPairStyleAssigned) {
     Pair *pair = force->pair_match("kim", 1, 0);
     if (pair) {
       PairKIM *pairKIM = reinterpret_cast<PairKIM *>(pair);
 
-      pkim = pairKIM->get_KIM_Model();
+      pkim = pairKIM->get_kim_model();
       if (!pkim)
         error->all(FLERR, "Unable to get the KIM Portable Model");
 
@@ -215,40 +199,11 @@ void KimParam::command(int narg, char **arg)
       error->all(FLERR, "Pair style is defined, but there is "
                         "no match for kim style in lammps");
   } else {
-    if (kim_param_get_set == "set") {
-      std::string msg("Wrong 'kim_param set' command.\n");
-      msg += "To set the new parameter values, pair style must ";
-      msg += "be assigned.\nMust use 'kim_interactions' or";
-      msg += "'pair_style kim' before 'kim_param set'";
-      error->all(FLERR, msg);
-    } else {
-      KIM_LengthUnit lengthUnit;
-      KIM_EnergyUnit energyUnit;
-      KIM_ChargeUnit chargeUnit;
-      KIM_TemperatureUnit temperatureUnit;
-      KIM_TimeUnit timeUnit;
-
-      get_kim_unit_names(model_units, lengthUnit, energyUnit,
-                         chargeUnit, temperatureUnit, timeUnit,
-                         error);
-
-      int units_accepted;
-
-      kim_error = KIM_Model_Create(KIM_NUMBERING_zeroBased,
-                                   lengthUnit,
-                                   energyUnit,
-                                   chargeUnit,
-                                   temperatureUnit,
-                                   timeUnit,
-                                   model_name,
-                                   &units_accepted,
-                                   &pkim);
-      if (kim_error)
-        error->all(FLERR, "Unable to create KIM Portable Model");
-
-      auto logID = fmt::format("{}_Model", comm->me);
-      KIM_Model_SetLogID(pkim, logID.c_str());
-    }
+    auto msg = fmt::format("Illegal 'kim param {0}' command.\nTo {0} the new "
+                           "parameter values, pair style must be assigned.\n"
+                           "Must use 'kim interactions' or 'pair_style kim' "
+                           "before 'kim param {0}'", kim_param_get_set);
+    error->all(FLERR, msg);
   }
 
   // Get the number of mutable parameters in the kim model
@@ -258,8 +213,9 @@ void KimParam::command(int narg, char **arg)
   if (numberOfParameters) {
     // Get the parameters
     if (kim_param_get_set == "get") {
+      int kim_error;
       // Parameter name
-      char *paramname = nullptr;
+      std::string paramname;
       // Variable name
       std::string varname;
 
@@ -267,7 +223,7 @@ void KimParam::command(int narg, char **arg)
       for (int i = 1; i < narg;) {
         // Parameter name
         if (i < narg)
-          paramname = arg[i++];
+          paramname = std::string(arg[i++]);
         else
           break;
 
@@ -285,11 +241,12 @@ void KimParam::command(int narg, char **arg)
           if (kim_error)
             error->all(FLERR, "KIM GetParameterMetadata returned error");
 
-          if (strcmp(paramname, str_name) == 0) break;
+          const std::string str_name_str(str_name);
+          if (paramname == str_name_str) break;
         }
 
         if (param_index >= numberOfParameters) {
-          auto msg = fmt::format("Wrong argument in kim_param get command.\n"
+          auto msg = fmt::format("Wrong argument in 'kim param get' command.\n"
                                  "This Model does not have the requested '{}' "
                                  "parameter", paramname);
           error->all(FLERR, msg);
@@ -338,7 +295,7 @@ void KimParam::command(int narg, char **arg)
             nubound = nlbound;
           }
         } else {
-          std::string msg("Wrong number of arguments in 'kim_param get' ");
+          std::string msg("Wrong number of arguments in 'kim param get' ");
           msg += "command.\nIndex range after parameter name is mandatory";
           error->all(FLERR, msg);
         }
@@ -348,9 +305,13 @@ void KimParam::command(int narg, char **arg)
 
         if (i < narg) {
           // Get the variable/variable_base name
-          varname = arg[i++];
+          varname = std::string(arg[i++]);
+          if ((varname == "split") ||
+              (varname == "list") ||
+              (varname == "explicit"))
+            error->all(FLERR, "Illegal variable name in 'kim param get'");
         } else {
-          std::string msg("Wrong number of arguments in 'kim_param get' ");
+          std::string msg("Wrong number of arguments in 'kim param get' ");
           msg += "command.\nThe LAMMPS variable name is mandatory";
           error->all(FLERR, msg);
         }
@@ -360,33 +321,42 @@ void KimParam::command(int narg, char **arg)
 
         if (nvars > 1) {
           if (i < narg) {
-            if (strcmp(arg[i], "split") == 0) {
+            std::string formatarg(arg[i]);
+            if (formatarg == "split") {
               varsname.resize(nvars);
               for (int j = 0, k = nlbound; j < nvars; ++j, ++k) {
                 varsname[j] = fmt::format("{}_{}", varname, k);
               }
-            } else if (strcmp(arg[i], "list") == 0) {
+              ++i;
+            } else if (formatarg == "list") {
               list_requested = true;
               varsname.resize(1);
               varsname[0] = varname;
+              ++i;
             // Default explicit (optional) formatarg
-            } else if (i - 1 + nvars < narg) {
+            } else if (i - 1 + nvars - 1 < narg) {
               varsname.resize(nvars);
               --i;
-              for (int j = 0; j < nvars; ++j, ++i) varsname[j] = arg[i];
+              for (int j = 0; j < nvars; ++j, ++i) {
+                varsname[j] = std::string(arg[i]);
+                if (varsname[j] == "split" || varsname[j] == "list" ||
+                    varsname[j] == "explicit")
+                  error->all(FLERR, "Illegal variable name in 'kim param get'");
+              }
               if (i < narg) {
-                if (strcmp(arg[i], "explicit") == 0) ++i;
+                formatarg = std::string(arg[i]);
+                if (formatarg == "explicit") ++i;
               }
             } else {
               auto msg =
-                fmt::format("Wrong number of arguments in 'kim_param get' "
+                fmt::format("Wrong number of arguments in 'kim param get' "
                             "command.\nThe LAMMPS '{}' variable names or "
                             "'{} split' is mandatory", nvars, varname);
               error->all(FLERR, msg);
             }
           } else {
             auto msg =
-              fmt::format("Wrong number of arguments in 'kim_param get' "
+              fmt::format("Wrong number of arguments in 'kim param get' "
                           "command.\nThe LAMMPS '{}' variable names or "
                           "'{} split/list' is mandatory", nvars, varname);
             error->all(FLERR, msg);
@@ -394,14 +364,12 @@ void KimParam::command(int narg, char **arg)
         } else {
           varsname.resize(1);
           if (i < narg) {
-            if (strcmp(arg[i], "split") == 0) {
+            const std::string formatarg(arg[i]);
+            if (formatarg == "split") {
               varsname[0] = fmt::format("{}_{}", varname, nlbound);
               ++i;
             } else {
-              if ((strcmp(arg[i], "list") == 0) ||
-                  (strcmp(arg[i], "explicit") == 0))
-                ++i;
-
+              if (formatarg == "list" || formatarg == "explicit") ++i;
               varsname[0] = varname;
             }
           } else {
@@ -430,7 +398,7 @@ void KimParam::command(int narg, char **arg)
               str += fmt::format(" {}", V);
             }
 
-            auto setcmd = fmt::format("{} string {}", varsname[0], str);
+            auto setcmd = fmt::format("{} string \"{}\"", varsname[0], str);
             input->variable->set(setcmd);
             input->write_echo(fmt::format("variable {}\n", setcmd));
 
@@ -468,7 +436,7 @@ void KimParam::command(int narg, char **arg)
               str += fmt::format(" {}", V);
             }
 
-            auto setcmd = fmt::format("{} string {}", varsname[0], str);
+            auto setcmd = fmt::format("{} string \"{}\"", varsname[0], str);
             input->variable->set(setcmd);
             input->write_echo(fmt::format("variable {}\n", setcmd));
 
@@ -497,9 +465,6 @@ void KimParam::command(int narg, char **arg)
   } else
     error->all(FLERR, "This model has No mutable parameters");
 
-  if (!isPairStyleAssigned)
-    KIM_Model_Destroy(&pkim);
-
-  input->write_echo(fmt::format("#=== END kim-param {} ====================="
-                                "==================\n",kim_param_get_set));
+  input->write_echo(fmt::format("#=== END kim param {} ====================="
+                                "==================\n", kim_param_get_set));
 }
diff --git a/src/KIM/kim_param.h b/src/KIM/kim_param.h
index 3e20207cca..7988e494be 100644
--- a/src/KIM/kim_param.h
+++ b/src/KIM/kim_param.h
@@ -55,12 +55,6 @@
    Designed for use with the kim-api-2.1.0 (and newer) package
 ------------------------------------------------------------------------- */
 
-#ifdef COMMAND_CLASS
-
-CommandStyle(kim_param, KimParam)
-
-#else
-
 #ifndef LMP_KIM_PARAM_H
 #define LMP_KIM_PARAM_H
 
@@ -73,16 +67,12 @@ class KimParam : protected Pointers
 {
 public:
   KimParam(class LAMMPS *lmp);
-
-  ~KimParam();
-
   void command(int, char **);
 };
 
-} // namespace LAMMPS_NS
+}
 
-#endif // LMP_KIM_PARAM_H
-#endif // COMMAND_CLASS
+#endif
 
 /* ERROR/WARNING messages:
 
diff --git a/src/KIM/kim_property.cpp b/src/KIM/kim_property.cpp
index 17d8778c7a..cea783b729 100644
--- a/src/KIM/kim_property.cpp
+++ b/src/KIM/kim_property.cpp
@@ -70,37 +70,32 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-kimProperty::kimProperty(LAMMPS *lmp) : Pointers(lmp)
+KimProperty::KimProperty(LAMMPS *lmp) : Pointers(lmp)
 {
   // one-time initialization of Python interpreter
   python->init();
 
-  if (!python->has_minimum_version(3, 6)) {
-    error->all(FLERR, "Invalid Python version.\n"
-                      "The kim-property Python package requires Python "
-                      "3 >= 3.6 support.");
-  }
+  if (!python->has_minimum_version(3, 6))
+    error->all(FLERR, "Invalid Python version.\nThe kim-property Python "
+                      "package requires Python 3 >= 3.6 support");
 }
 
-void kimProperty::command(int narg, char **arg)
+void KimProperty::command(int narg, char **arg)
 {
 #if LMP_PYTHON
 #if PY_MAJOR_VERSION >= 3
-  if (narg < 2)
-    error->all(FLERR, "Invalid kim_property command.");
+  if (narg < 2) error->all(FLERR, "Invalid 'kim property' command");
 
-  if (!(strcmp(arg[0], "create") == 0) &&
-      !(strcmp(arg[0], "destroy") == 0) &&
-      !(strcmp(arg[0], "modify") == 0) &&
-      !(strcmp(arg[0], "remove") == 0) &&
-      !(strcmp(arg[0], "dump") == 0)) {
-    std::string msg("Incorrect arguments in kim_property command.\n");
-    msg += "'kim_property create/destroy/modify/remove/dump' ";
-    msg += "is mandatory.";
+  const std::string subcmd(arg[0]);
+  if ((subcmd != "create") && (subcmd != "destroy") && (subcmd != "modify") &&
+      (subcmd != "remove") && (subcmd != "dump")) {
+    std::string msg("Incorrect arguments in 'kim property' command.\n");
+    msg += "'kim property create/destroy/modify/remove/dump' is mandatory";
     error->all(FLERR, msg);
   }
 
-  input->write_echo("#=== kim-property ===========================================\n");
+  input->write_echo("#=== kim property ====================================="
+                    "======\n");
 
   // Get the kim_str ptr to the data associated with a kim_property_str
   // variable
@@ -115,18 +110,18 @@ void kimProperty::command(int narg, char **arg)
     PyObject *obj = PyUnicode_FromString("kim_property");
     if (!obj) {
       PyGILState_Release(gstate);
-      error->all(FLERR, "Creating a 'PyObject'!");
+      error->all(FLERR, "Failed to create a 'PyObject'");
     }
 
     kim_property = PyImport_Import(obj);
     if (!kim_property) {
       PyGILState_Release(gstate);
-      error->all(FLERR, "Unable to import Python kim_property module!"
-                        "\nkim-property Python package can be installed "
-                        "with pip:\n'pip install kim-property'\n"
-                        "See the installation instructions at\n"
-                        "https://github.com/openkim/kim-property#installing-kim-property\n"
-                        "for detailed information.");
+      std::string msg("Unable to import Python kim_property module!");
+      msg += "\nkim-property Python package can be installed with pip:\n";
+      msg += "'pip install kim-property'\nSee the installation instructions ";
+      msg += "at\nhttps://github.com/openkim/kim-property#installing-kim-";
+      msg += "property\nfor detailed information";
+      error->all(FLERR, msg);
     }
 
     // Decrementing of the reference count
@@ -134,10 +129,10 @@ void kimProperty::command(int narg, char **arg)
   }
 
   // kim_property create 1 cohesive-potential-energy-cubic-crystal
-  if (strcmp(arg[0], "create") == 0) {
+  if (subcmd == "create") {
     if (narg != 3) {
       PyGILState_Release(gstate);
-      error->all(FLERR, "Invalid 'kim_property create' command.");
+      error->all(FLERR, "Invalid 'kim property create' command");
     }
 
     int const ID = utils::inumeric(FLERR, arg[1], true, lmp);
@@ -151,8 +146,9 @@ void kimProperty::command(int narg, char **arg)
       PyObject_GetAttrString(kim_property, "kim_property_create");
     if (!pFunc) {
       PyGILState_Release(gstate);
-      error->all(FLERR, "Unable to get an attribute named "
-                        "'kim_property_create' from a kim_property object!");
+      std::string msg("Unable to get an attribute named ");
+      msg += "'kim_property_create' from a kim_property object";
+      error->all(FLERR, msg);
     }
 
     // Decrementing of the reference count
@@ -162,7 +158,7 @@ void kimProperty::command(int narg, char **arg)
     PyObject *pArgs = PyTuple_New(nSize);
     if (!pArgs) {
       PyGILState_Release(gstate);
-      error->all(FLERR, "Could not create Python function arguments.");
+      error->all(FLERR, "Could not create Python function arguments");
     }
 
     // Python object to set the tuple
@@ -185,23 +181,24 @@ void kimProperty::command(int narg, char **arg)
     if (!pValue) {
       PyErr_Print();
       PyGILState_Release(gstate);
-      error->one(FLERR, "Python 'kim_property_create' function "
-                        "evaluation failed!");
+      std::string msg("Python 'kim_property_create' function ");
+      msg += "evaluation failed";
+      error->one(FLERR, msg);
     }
 
     // Python function returned a string value
     const char *pystr = PyUnicode_AsUTF8(pValue);
     if (kim_str) input->variable->set_string("kim_property_str", pystr);
-    else input->variable->set(std::string("kim_property_str string '")
-                                          + pystr + std::string("'"));
+    else
+      input->variable->set(fmt::format("kim_property_str string '{}'", pystr));
 
     Py_XDECREF(pArgs);
     Py_XDECREF(pFunc);
     Py_XDECREF(pValue);
-  } else if (strcmp(arg[0], "destroy") == 0) {
+  } else if (subcmd == "destroy") {
     if (narg != 2) {
       PyGILState_Release(gstate);
-      error->all(FLERR, "Invalid 'kim_property destroy' command.");
+      error->all(FLERR, "Invalid 'kim property destroy' command");
     }
 
     if (!kim_str) {
@@ -212,13 +209,15 @@ void kimProperty::command(int narg, char **arg)
     int const ID = utils::inumeric(FLERR, arg[1], true, lmp);
 
     // Python function
-    // This is the equivalent of the Python expression kim_property.kim_property_destroy
+    // This is the equivalent of the Python expression
+    // kim_property.kim_property_destroy
     PyObject *pFunc =
       PyObject_GetAttrString(kim_property, "kim_property_destroy");
     if (!pFunc) {
       PyGILState_Release(gstate);
-      error->all(FLERR, "Unable to get an attribute named "
-                        "'kim_property_destroy' from a kim_property object!");
+      std::string msg("Unable to get an attribute named ");
+      msg += "'kim_property_destroy' from a kim_property object";
+      error->all(FLERR, msg);
     }
 
     // Decrementing of the reference count
@@ -228,7 +227,7 @@ void kimProperty::command(int narg, char **arg)
     PyObject *pArgs = PyTuple_New(2);
     if (!pArgs) {
       PyGILState_Release(gstate);
-      error->all(FLERR, "Could not create Python function arguments.");
+      error->all(FLERR, "Could not create Python function arguments");
     }
 
     // Python object to set the tuple
@@ -244,8 +243,9 @@ void kimProperty::command(int narg, char **arg)
     if (!pValue) {
       PyErr_Print();
       PyGILState_Release(gstate);
-      error->one(FLERR, "Python 'kim_property_destroy' function "
-                        "evaluation failed!");
+      std::string msg("Python 'kim_property_destroy' function ");
+      msg += "evaluation failed";
+      error->one(FLERR, msg);
     }
 
     // Python function returned a string value
@@ -255,16 +255,15 @@ void kimProperty::command(int narg, char **arg)
     Py_XDECREF(pArgs);
     Py_XDECREF(pFunc);
     Py_XDECREF(pValue);
-  } else if (strcmp(arg[0], "modify") == 0) {
+  } else if (subcmd == "modify") {
     if (narg < 6) {
       PyGILState_Release(gstate);
-      error->all(FLERR, "Invalid 'kim_property modify' command.");
+      error->all(FLERR, "Invalid 'kim property modify' command");
     }
 
     if (!kim_str) {
       PyGILState_Release(gstate);
-      error->all(FLERR, "There is no property instance to modify "
-                        "the content.");
+      error->all(FLERR, "There is no property instance to modify the content");
     }
 
     int const ID = utils::inumeric(FLERR, arg[1], true, lmp);
@@ -276,8 +275,9 @@ void kimProperty::command(int narg, char **arg)
       PyObject_GetAttrString(kim_property, "kim_property_modify");
     if (!pFunc) {
       PyGILState_Release(gstate);
-      error->all(FLERR, "Unable to get an attribute named "
-                        "'kim_property_modify' from a kim_property object!");
+      std::string msg("Unable to get an attribute named ");
+      msg += "'kim_property_modify' from a kim_property object";
+      error->all(FLERR, msg);
     }
 
     // Decrementing of the reference count
@@ -287,7 +287,7 @@ void kimProperty::command(int narg, char **arg)
     PyObject *pArgs = PyTuple_New(static_cast<Py_ssize_t>(narg));
     if (!pArgs) {
       PyGILState_Release(gstate);
-      error->all(FLERR, "Could not create Python function arguments.");
+      error->all(FLERR, "Could not create Python function arguments");
     }
 
     // Python object to set the tuple
@@ -308,8 +308,9 @@ void kimProperty::command(int narg, char **arg)
     if (!pValue) {
       PyErr_Print();
       PyGILState_Release(gstate);
-      error->one(FLERR, "Python 'kim_property_modify' function "
-                        "evaluation failed!");
+      std::string msg("Python 'kim_property_modify' function ");
+      msg += "evaluation failed";
+      error->one(FLERR, msg);
     }
 
     // Python function returned a string value
@@ -319,16 +320,15 @@ void kimProperty::command(int narg, char **arg)
     Py_XDECREF(pArgs);
     Py_XDECREF(pFunc);
     Py_XDECREF(pValue);
-  } else if (strcmp(arg[0], "remove") == 0) {
+  } else if (subcmd == "remove") {
     if (narg < 4) {
       PyGILState_Release(gstate);
-      error->all(FLERR, "Invalid 'kim_property remove' command.");
+      error->all(FLERR, "Invalid 'kim property remove' command");
     }
 
     if (!kim_str) {
       PyGILState_Release(gstate);
-      error->all(FLERR, "There is no property instance to remove "
-                        "the content.");
+      error->all(FLERR, "There is no property instance to remove the content");
     }
 
     int const ID = utils::inumeric(FLERR, arg[1], true, lmp);
@@ -340,8 +340,9 @@ void kimProperty::command(int narg, char **arg)
       PyObject_GetAttrString(kim_property, "kim_property_remove");
     if (!pFunc) {
       PyGILState_Release(gstate);
-      error->all(FLERR, "Unable to get an attribute named "
-                        "'kim_property_remove' from a kim_property object!");
+      std::string msg("Unable to get an attribute named ");
+      msg += "'kim_property_remove' from a kim_property object";
+      error->all(FLERR, msg);
     }
 
     // Decrementing of the reference count
@@ -351,7 +352,7 @@ void kimProperty::command(int narg, char **arg)
     PyObject *pArgs = PyTuple_New(static_cast<Py_ssize_t>(narg));
     if (!pArgs) {
       PyGILState_Release(gstate);
-      error->all(FLERR, "Could not create Python function arguments.");
+      error->all(FLERR, "Could not create Python function arguments");
     }
 
     // Python object to set the tuple
@@ -372,8 +373,9 @@ void kimProperty::command(int narg, char **arg)
     if (!pValue) {
       PyErr_Print();
       PyGILState_Release(gstate);
-      error->one(FLERR, "Python 'kim_property_remove' function "
-                        "evaluation failed!");
+      std::string msg("Python 'kim_property_remove' function ");
+      msg += "evaluation failed";
+      error->one(FLERR, msg);
     }
 
     // Python function returned a string value
@@ -383,16 +385,15 @@ void kimProperty::command(int narg, char **arg)
     Py_XDECREF(pArgs);
     Py_XDECREF(pFunc);
     Py_XDECREF(pValue);
-  } else if (strcmp(arg[0], "dump") == 0) {
+  } else if (subcmd == "dump") {
     if (narg != 2) {
       PyGILState_Release(gstate);
-      error->all(FLERR, "Invalid 'kim_property dump' command.");
+      error->all(FLERR, "Invalid 'kim property dump' command");
     }
 
     if (!kim_str) {
       PyGILState_Release(gstate);
-      error->all(FLERR, "There is no property instance to dump "
-                        "the content.");
+      error->all(FLERR, "There is no property instance to dump the content.");
     }
 
     // Python function
@@ -402,8 +403,9 @@ void kimProperty::command(int narg, char **arg)
       PyObject_GetAttrString(kim_property, "kim_property_dump");
     if (!pFunc) {
       PyGILState_Release(gstate);
-      error->all(FLERR, "Unable to get an attribute named "
-                        "'kim_property_dump' from a kim_property object!");
+      std::string msg("Unable to get an attribute named ");
+      msg += "'kim_property_dump' from a kim_property object";
+      error->all(FLERR, msg);
     }
 
     // Decrementing of the reference count
@@ -413,7 +415,7 @@ void kimProperty::command(int narg, char **arg)
     PyObject *pArgs = PyTuple_New(2);
     if (!pArgs) {
       PyGILState_Release(gstate);
-      error->all(FLERR, "Could not create Python function arguments.");
+      error->all(FLERR, "Could not create Python function arguments");
     }
 
     // Python object to set the tuple
@@ -430,8 +432,9 @@ void kimProperty::command(int narg, char **arg)
       if (!pValue) {
         PyErr_Print();
         PyGILState_Release(gstate);
-        error->one(FLERR, "Python 'kim_property_dump' function "
-                          "evaluation failed!");
+        std::string msg("Python 'kim_property_dump' function ");
+        msg += "evaluation failed";
+        error->one(FLERR, msg);
       }
     } else
       pValue = nullptr;
diff --git a/src/KIM/kim_property.h b/src/KIM/kim_property.h
index ff5faa6781..a804ad573c 100644
--- a/src/KIM/kim_property.h
+++ b/src/KIM/kim_property.h
@@ -53,12 +53,6 @@
    Designed for use with the kim-api-2.1.0 (and newer) package
 ------------------------------------------------------------------------- */
 
-#ifdef COMMAND_CLASS
-
-CommandStyle(kim_property, kimProperty)
-
-#else
-
 #ifndef LMP_KIM_PROPERTY_H
 #define LMP_KIM_PROPERTY_H
 
@@ -67,18 +61,16 @@ CommandStyle(kim_property, kimProperty)
 namespace LAMMPS_NS
 {
 
-class kimProperty : protected Pointers
+class KimProperty : protected Pointers
 {
 public:
-  kimProperty(class LAMMPS *lmp);
-
+  KimProperty(class LAMMPS *lmp);
   void command(int, char **);
 };
 
-} // namespace LAMMPS_NS
+}
 
-#endif // LMP_KIM_PROPERTY_H
-#endif // COMMAND_CLASS
+#endif
 
 /* ERROR/WARNING messages:
 
diff --git a/src/KIM/kim_query.cpp b/src/KIM/kim_query.cpp
index faf1d26909..74b0179302 100644
--- a/src/KIM/kim_query.cpp
+++ b/src/KIM/kim_query.cpp
@@ -78,126 +78,205 @@
 #include <curl/curl.h>
 #endif
 
+extern "C" {
+#include "KIM_Collections.h"
+#include "KIM_CollectionItemType.h"
+}
+
 using namespace LAMMPS_NS;
 
 #if defined(LMP_KIM_CURL)
+namespace {
+static constexpr int kBufSize{10240};
 
 struct WriteBuf {
   char *dataptr;
   size_t sizeleft;
 };
 
-static char *do_query(char *, char *, int, char **, int, MPI_Comm);
-static size_t write_callback(void *, size_t, size_t, void *);
+static char *do_query(const std::string &, const std::string &,
+                      int, char **, int, MPI_Comm);
 
+static size_t write_callback(void *, size_t, size_t, void *);
+} // namespace
 #endif
 
 /* ---------------------------------------------------------------------- */
 
 void KimQuery::command(int narg, char **arg)
 {
-  if (narg < 2) error->all(FLERR,"Illegal kim_query command");
+  if (narg < 2) error->all(FLERR, "Illegal 'kim query' command");
 
-  // check if we had a kim_init command by finding fix STORE/KIM
-  // retrieve model name.
-  char *model_name;
+  std::string var_name{arg[0]};
 
-  const int ifix = modify->find_fix("KIM_MODEL_STORE");
-  if (ifix >= 0) {
-    FixStoreKIM *fix_store = (FixStoreKIM *) modify->fix[ifix];
-    model_name = (char *)fix_store->getptr("model_name");
-  } else error->all(FLERR,"Must use 'kim_init' before 'kim_query'");
+  // format_arg = list, split, or index (optional):
+  std::string format_arg{arg[1]};
+  if (format_arg == "split" || format_arg == "list" || format_arg == "index") {
+    if (narg == 2) {
+      auto msg = fmt::format("Illegal 'kim query' command.\nThe keyword '{}' "
+        "must be followed by the name of the query function", format_arg);
+      error->all(FLERR, msg);
+    }
+    ++arg;
+    --narg;
+  // The "list" is the default setting
+  // the result is returned as a space-separated list of values in a variable
+  } else format_arg = "list";
 
-  char *varname = arg[0];
+  std::string query_function(arg[1]);
+  if (query_function == "split" || query_function == "list" ||
+      query_function == "index")
+    error->all(FLERR, fmt::format("Illegal 'kim query' command.\nThe '{}' "
+                                  "keyword can not be used after '{}'",
+                                  query_function, format_arg));
 
-  bool split = false;
-  if (strcmp("split",arg[1]) == 0) {
-    if (narg == 2) error->all(FLERR,"Illegal kim_query command.\nThe keyword "
-                                    "'split' must be followed by the name of "
-                                    "the query function");
-    if (strcmp("list",arg[2]) == 0)
-      error->all(FLERR,"Illegal kim_query command.\nThe 'list' keyword "
-                       "can not be used after 'split'");
-    split = true;
-    arg++;
-    narg--;
-  }
+  std::string model_name;
 
-  // The “list” is the default setting
-  // the result is returned as a space-separated list of values in variable
-  if (strcmp("list",arg[1]) == 0) {
-    if (narg == 2) error->all(FLERR,"Illegal kim_query command.\nThe 'list' "
-                                    "keyword must be followed by ('split' "
-                                    "and) the name of the query function");
-    arg++;
-    narg--;
-  }
-
-  char *function = arg[1];
+  // check the query_args format (a series of keyword=value pairs)
   for (int i = 2; i < narg; ++i) {
-    if (strncmp("model=",arg[i],6) == 0)
-      error->all(FLERR,"Illegal 'model' key in kim_query command");
+    if (!utils::strmatch(arg[i], "[=][\\[].*[\\]]"))
+      error->all(FLERR, fmt::format("Illegal query format.\nInput argument "
+                                    "of `{}` to 'kim query' is wrong. The "
+                                    "query format is the keyword=[value], "
+                                    "where value is always an array of one or "
+                                    "more comma-separated items", arg[i]));
+  }
 
-    if (!strchr(arg[i], '=') || !strchr(arg[i], '[') || !strchr(arg[i], ']'))
-      error->all(FLERR,fmt::format("Illegal query format.\nInput argument of "
-                                   "`{}` to kim_query is wrong. The query "
-                                   "format is the keyword=[value], where value "
-                                   "is always an array of one or more "
-                                   "comma-separated items", arg[i]));
+  if (query_function != "get_available_models") {
+    for (int i = 2; i < narg; ++i) {
+      // check if the model is specified as an argument
+      if (utils::strmatch(arg[i], "^model=")) {
+        Tokenizer values(arg[i], "=[]");
+        values.skip(1);
+        model_name = values.next();
+        break;
+      }
+    }
+    // if the model name is not provided by the user
+    if (model_name.empty()) {
+      // check if we had a kim init command by finding fix STORE/KIM
+      const int ifix = modify->find_fix("KIM_MODEL_STORE");
+      if (ifix >= 0) {
+        FixStoreKIM *fix_store = (FixStoreKIM *) modify->fix[ifix];
+        char *model_name_c = (char *) fix_store->getptr("model_name");
+        model_name = model_name_c;
+      } else {
+        error->all(FLERR, "Illegal query format.\nMust use 'kim init' "
+                   "before 'kim query' or must provide the model name "
+                   "after query function with the format of "
+                   "'model=[model_name]'");
+      }
+    }
   }
 
 #if defined(LMP_KIM_CURL)
-
-  char *value = do_query(function, model_name, narg-2, arg+2, comm->me, world);
+  char *value = do_query(query_function, model_name,
+                         narg - 2, arg + 2, comm->me, world);
 
   // check for valid result
-  // on error the content of "value" is a '\0' byte
-  // as the first element, and then the error message
-  // that was returned by the web server
+  // on error the content of "value" is a '\0' byte as the first element,
+  // and then the error message that was returned by the web server
 
   if (strlen(value) == 0) {
-    error->all(FLERR,fmt::format("OpenKIM query failed: {}", value+1));
-  } else if (strcmp(value,"EMPTY") == 0) {
-    error->all(FLERR,fmt::format("OpenKIM query returned no results"));
+    auto msg = fmt::format("OpenKIM query failed: {}", value + 1);
+    delete [] value;
+    error->all(FLERR, msg);
+  } else if (strcmp(value, "EMPTY") == 0) {
+    delete [] value;
+    error->all(FLERR, "OpenKIM query returned no results");
   }
 
-  input->write_echo("#=== BEGIN kim-query =========================================\n");
-  ValueTokenizer values(value, ",");
-  if (split) {
+  input->write_echo("#=== BEGIN kim-query =================================="
+                    "=======\n");
+  // trim list of models to those that are installed on the system
+  if (query_function == "get_available_models") {
+    Tokenizer vals(value, ", \"");
+    std::string available;
+    std::string missing;
+
+    KIM_Collections *collections;
+    KIM_CollectionItemType typ;
+
+    if (KIM_Collections_Create(&collections)) {
+      delete [] value;
+      error->all(FLERR, "Unable to access KIM Collections to find Model");
+    }
+
+    auto logID = fmt::format("{}_Collections", comm->me);
+    KIM_Collections_SetLogID(collections, logID.c_str());
+
+    while (vals.has_next()) {
+      auto svalue = vals.next();
+      if (KIM_Collections_GetItemType(collections, svalue.c_str(), &typ))
+        missing += fmt::format("{}, ", svalue);
+      else
+        available += fmt::format("{}, ", svalue);
+    }
+    KIM_Collections_Destroy(&collections);
+
+    input->write_echo(
+      fmt::format("# Missing OpenKIM models:   {}\n\n", missing));
+
+    if (available.empty()) {
+      delete [] value;
+      error->all(FLERR,"There are no matching OpenKIM models installed on the system");
+    }
+
+    // replace results with available
+    strcpy(value, available.c_str());  // available guaranteed to fit
+  };
+
+  Tokenizer values(value, ",");
+  if (format_arg == "split") {
     int counter = 1;
     while (values.has_next()) {
-      auto svalue = values.next_string();
-      auto setcmd = fmt::format("{}_{} string {}", varname, counter++, svalue);
+      auto svalue = values.next();
+      auto setcmd = fmt::format("{}_{} string {}", var_name, counter++, svalue);
       input->variable->set(setcmd);
       input->write_echo(fmt::format("variable {}\n", setcmd));
     }
   } else {
-    auto svalue = values.next_string();
-    std::string setcmd = fmt::format("{} string \"{}", varname, svalue);
-    while (values.has_next()) {
-      svalue = values.next_string();
-      setcmd += fmt::format(" {}", svalue);
+    std::string setcmd;
+    auto svalue = utils::trim(values.next());
+    if (format_arg == "list") {
+      setcmd = fmt::format("{} string \"", var_name);
+      setcmd += (svalue.front() == '"' && svalue.back() == '"')
+        ? fmt::format("{}", svalue.substr(1, svalue.size() - 2))
+        : fmt::format("{}", svalue);
+      while (values.has_next()) {
+        svalue = utils::trim(values.next());
+        setcmd += (svalue.front() == '"' && svalue.back() == '"')
+          ? fmt::format(" {}", svalue.substr(1, svalue.size() - 2))
+          : fmt::format(" {}", svalue);
+      }
+      setcmd += "\"";
+    } else {
+      // format_arg == "index"
+      setcmd = fmt::format("{} index {}", var_name, svalue);
+      while (values.has_next()) {
+        svalue = values.next();
+        setcmd += fmt::format(" {}", svalue);
+      }
     }
-    setcmd += "\"";
     input->variable->set(setcmd);
     input->write_echo(fmt::format("variable {}\n", setcmd));
   }
-  input->write_echo("#=== END kim-query ===========================================\n\n");
+  input->write_echo("#=== END kim-query ===================================="
+                    "=======\n\n");
 
-  delete[] value;
+  delete [] value;
 #else
-  error->all(FLERR,"Cannot use 'kim_query' command when KIM package "
-                   "is compiled without support for libcurl");
+  error->all(FLERR, "Cannot use 'kim query' command when KIM package "
+                    "is compiled without support for libcurl");
 #endif
 }
 
 #if defined(LMP_KIM_CURL)
-
+namespace {
 // copy data to the user provided data structure, optionally in increments
-
 size_t write_callback(void *data, size_t size, size_t nmemb, void *userp)
 {
-  struct WriteBuf *buf = (struct WriteBuf *)userp;
+  WriteBuf *buf = (WriteBuf *) userp;
 
   // copy chunks into the buffer for as long as there is space left
   if (buf->sizeleft) {
@@ -209,25 +288,23 @@ size_t write_callback(void *data, size_t size, size_t nmemb, void *userp)
 
     buf->dataptr += copy_this_much;
     buf->sizeleft -= copy_this_much;
-
     return copy_this_much;
   }
   return 0; // done
 }
 
-char *do_query(char *qfunction, char * model_name, int narg, char **arg,
-               int rank, MPI_Comm comm)
+char *do_query(const std::string &qfunction, const std::string &mname,
+               int narg, char **arg, int rank, MPI_Comm comm)
 {
-  char value[512];
+  char value[kBufSize];
 
   // run the web query from rank 0 only
-
   if (rank == 0) {
     // set up and clear receive buffer
-    struct WriteBuf buf;
+    WriteBuf buf;
     buf.dataptr = value;
-    buf.sizeleft = 511;
-    memset(value,0,512);
+    buf.sizeleft = kBufSize - 1;
+    memset(value, 0, kBufSize);
 
     // create curl web query instance
     curl_global_init(CURL_GLOBAL_DEFAULT);
@@ -235,17 +312,21 @@ char *do_query(char *qfunction, char * model_name, int narg, char **arg,
 
     if (handle) {
       auto url = fmt::format("https://query.openkim.org/api/{}", qfunction);
-      auto query = fmt::format("model=[\"{}\"]", model_name);
+      auto query = mname.empty()
+        ? fmt::format("")
+        : (mname.front() == '"' && mname.back() == '"')
+          ? fmt::format("model=[{}]", mname)
+          : fmt::format("model=[\"{}\"]", mname);
       for (int i = 0; i < narg; ++i) {
         ValueTokenizer values(arg[i], "=[]");
         std::string key = values.next_string();
+        if (key == "model") continue;
         std::string val = values.next_string();
         std::string::size_type n = val.find(",");
         if (n == std::string::npos) {
           if (utils::is_integer(val) ||
               utils::is_double(val) ||
-              (val.front() == '"' &&
-               val.back() == '"')) {
+              (val.front() == '"' && val.back() == '"')) {
             query += fmt::format("&{}", arg[i]);
           } else {
             query += fmt::format("&{}=[\"{}\"]", key, val);
@@ -256,8 +337,7 @@ char *do_query(char *qfunction, char * model_name, int narg, char **arg,
             std::string sval = val.substr(0, n);
             if (utils::is_integer(sval) ||
                 utils::is_double(sval) ||
-                (val.front() == '"' &&
-                 val.back() == '"')) {
+                (sval.front() == '"' && sval.back() == '"')) {
               query += fmt::format("{},", sval);
             } else {
               query += fmt::format("\"{}\",", sval);
@@ -265,8 +345,11 @@ char *do_query(char *qfunction, char * model_name, int narg, char **arg,
             val = val.substr(n + 1);
             n = val.find(",");
           }
-          if (val.size()) query += fmt::format("\"{}\"]", val);
-          else query[query.size() - 1]=']';
+          if (val.size()) {
+            query += (val.front() == '"' && val.back() == '"')
+              ? fmt::format("{}]", val)
+              : fmt::format("\"{}\"]", val);
+          } else query.back() = ']';
         }
       }
 
@@ -292,28 +375,28 @@ char *do_query(char *qfunction, char * model_name, int narg, char **arg,
         }
       }
 
-      std::string user_agent = fmt::format("kim_query--LAMMPS/{} ({})",
-                                           LAMMPS_VERSION, Info::get_os_info());
+      auto user_agent = fmt::format("kim query--LAMMPS/{} ({})",
+                                    LAMMPS_VERSION, Info::get_os_info());
 
       curl_easy_setopt(handle, CURLOPT_USERAGENT, user_agent.c_str());
       curl_easy_setopt(handle, CURLOPT_URL, url.c_str());
       curl_easy_setopt(handle, CURLOPT_FOLLOWLOCATION, 1L);
       curl_easy_setopt(handle, CURLOPT_POSTFIELDS, query.c_str());
       curl_easy_setopt(handle, CURLOPT_WRITEFUNCTION, write_callback);
-      curl_easy_setopt(handle, CURLOPT_WRITEDATA,&buf);
+      curl_easy_setopt(handle, CURLOPT_WRITEDATA, &buf);
 
       // perform OpenKIM query and check for errors
       CURLcode res = curl_easy_perform(handle);
       if (res != CURLE_OK) {
         // on error we return an "empty" string but add error message after it
         value[0] = '\0';
-        strcpy(value+1,curl_easy_strerror(res));
+        strcpy(value + 1, curl_easy_strerror(res));
       }
       curl_easy_cleanup(handle);
     }
     curl_global_cleanup();
   }
-  MPI_Bcast(value, 512, MPI_CHAR, 0, comm);
+  MPI_Bcast(value, kBufSize, MPI_CHAR, 0, comm);
 
   // we must make a proper copy of the query, as the stack allocation
   // for "value" will go out of scope. a valid query has a '[' as
@@ -328,27 +411,28 @@ char *do_query(char *qfunction, char * model_name, int narg, char **arg,
     if (value[len] == ']') {
       value[len] = '\0';
       retval = new char[len];
-      if (strcmp(value+1, "") == 0) strcpy(retval,"EMPTY");
-      else strcpy(retval,value+1);
+      if (strcmp(value + 1, "") == 0) strcpy(retval, "EMPTY");
+      else strcpy(retval, value + 1);
     } else {
-      retval = new char[len+2];
+      retval = new char[len + 2];
       retval[0] = '\0';
-      strcpy(retval+1,value);
+      strcpy(retval + 1, value);
     }
   // an error message starts with a '\0' character
   } else if (value[0] == '\0') {
-    int len = strlen(value+1)+2;
+    int len = strlen(value + 1) + 2;
     retval = new char[len];
     retval[0] = '\0';
-    strcpy(retval+1,value+1);
+    strcpy(retval + 1, value + 1);
   // unknown response type. we should not get here.
   } else {
     // we return an "empty" string but add error message after it
-    int len = strlen(value)+2;
+    int len = strlen(value) + 2;
     retval = new char[len];
     retval[0] = '\0';
-    strcpy(retval+1,value);
+    strcpy(retval + 1, value);
   }
   return retval;
 }
+} // namespace
 #endif
diff --git a/src/KIM/kim_query.h b/src/KIM/kim_query.h
index f2523f5a98..ce59e2f67f 100644
--- a/src/KIM/kim_query.h
+++ b/src/KIM/kim_query.h
@@ -55,12 +55,6 @@
    Designed for use with the kim-api-2.1.0 (and newer) package
 ------------------------------------------------------------------------- */
 
-#ifdef COMMAND_CLASS
-
-CommandStyle(kim_query,KimQuery)
-
-#else
-
 #ifndef LMP_KIM_QUERY_H
 #define LMP_KIM_QUERY_H
 
@@ -76,7 +70,6 @@ class KimQuery : protected Pointers {
 
 }
 
-#endif
 #endif
 
 /* ERROR/WARNING messages:
diff --git a/src/KIM/pair_kim.cpp b/src/KIM/pair_kim.cpp
index 2f1fb9da3e..cf6374ab2d 100644
--- a/src/KIM/pair_kim.cpp
+++ b/src/KIM/pair_kim.cpp
@@ -55,8 +55,10 @@
    Designed for use with the kim-api-2.0.2 (and newer) package
 ------------------------------------------------------------------------- */
 #include "pair_kim.h"
+#include "kim_init.h"
 
 #include "atom.h"
+#include "citeme.h"
 #include "comm.h"
 #include "domain.h"
 #include "error.h"
@@ -73,6 +75,21 @@
 
 using namespace LAMMPS_NS;
 
+static constexpr const char *const cite_openkim =
+  "OpenKIM: https://doi.org/10.1007/s11837-011-0102-6\n\n"
+  "@Article{tadmor:elliott:2011,\n"
+  " author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller "
+  "and C. A. Becker},\n"
+  " title = {The potential of atomistic simulations and the {K}nowledgebase of "
+  "{I}nteratomic {M}odels},\n"
+  " journal = {{JOM}},\n"
+  " year =    2011,\n"
+  " volume =  63,\n"
+  " number =  17,\n"
+  " pages =   {17},\n"
+  " doi =     {10.1007/s11837-011-0102-6}\n"
+  "}\n\n";
+
 /* ---------------------------------------------------------------------- */
 
 PairKIM::PairKIM(LAMMPS *lmp) :
@@ -120,6 +137,8 @@ PairKIM::PairKIM(LAMMPS *lmp) :
   // (used by kim_free(), etc.)
   kim_init_ok = false;
   kim_particle_codes_ok = false;
+
+  if (lmp->citeme) lmp->citeme->add(cite_openkim);
   // END
 }
 
@@ -291,10 +310,11 @@ void PairKIM::settings(int narg, char **arg)
   init_style_call_count = 0;
 
   if (narg != 1) {
-    if ((narg > 0) && ((0 == strcmp("KIMvirial", arg[0])) ||
-                       (0 == strcmp("LAMMPSvirial", arg[0])))) {
-      error->all(FLERR,"'KIMvirial' or 'LAMMPSvirial' not "
-                       "supported with kim-api");
+    const std::string arg_str(arg[0]);
+    if ((narg > 0) &&
+        ((arg_str == "KIMvirial") || (arg_str == "LAMMPSvirial"))) {
+      error->all(FLERR,"'KIMvirial' or 'LAMMPSvirial' not supported "
+                       "with kim-api");
     } else error->all(FLERR,"Illegal pair_style command");
   }
   // arg[0] is the KIM Model name
@@ -309,16 +329,17 @@ void PairKIM::settings(int narg, char **arg)
   set_lmps_flags();
 
   // set KIM Model name
-  int nmlen = strlen(arg[0]);
   if (kim_modelname != 0) {
     delete [] kim_modelname;
     kim_modelname = 0;
   }
-  kim_modelname = new char[nmlen+1];
-  strcpy(kim_modelname, arg[0]);
+  kim_modelname = utils::strdup(arg[0]);
 
   // initialize KIM Model
   kim_init();
+
+  // add citation
+  KimInit::write_log_cite(lmp, KimInit::MO, kim_modelname);
 }
 
 /* ----------------------------------------------------------------------
@@ -330,7 +351,7 @@ void PairKIM::coeff(int narg, char **arg)
   // This is called when "pair_coeff ..." is read from input
   // may be called multiple times
 
-  int i,j,n;
+  int i,j;
 
   if (!allocated) allocate();
 
@@ -339,14 +360,16 @@ void PairKIM::coeff(int narg, char **arg)
 
   // insure I,J args are * *
 
-  if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
+  const std::string arg_0_str(arg[0]);
+  const std::string arg_1_str(arg[1]);
+  if ((arg_0_str != "*") || (arg_1_str != "*"))
     error->all(FLERR,"Incorrect args for pair coefficients.\nThe first two "
                      "arguments of pair_coeff command must be * * to span "
                      "all LAMMPS atom types");
 
   int ilo,ihi,jlo,jhi;
-  utils::bounds(FLERR,arg[0],1,atom->ntypes,ilo,ihi,error);
-  utils::bounds(FLERR,arg[1],1,atom->ntypes,jlo,jhi,error);
+  utils::bounds(FLERR,arg_0_str,1,atom->ntypes,ilo,ihi,error);
+  utils::bounds(FLERR,arg_1_str,1,atom->ntypes,jlo,jhi,error);
 
   // read args that map atom species to KIM elements
   // lmps_map_species_to_unique[i] =
@@ -373,9 +396,7 @@ void PairKIM::coeff(int narg, char **arg)
       if (strcmp(arg[i],lmps_unique_elements[j]) == 0) break;
     lmps_map_species_to_unique[i-1] = j;
     if (j == lmps_num_unique_elements) {
-      n = strlen(arg[i]) + 1;
-      lmps_unique_elements[j] = new char[n];
-      strcpy(lmps_unique_elements[j],arg[i]);
+      lmps_unique_elements[j] = utils::strdup(arg[i]);
       lmps_num_unique_elements++;
     }
   }
@@ -430,12 +451,12 @@ void PairKIM::coeff(int narg, char **arg)
     int kimerror;
 
     // Parameter name
-    char *paramname = nullptr;
+    std::string paramname;
 
     for (int i = 2 + atom->ntypes; i < narg;) {
       // Parameter name
       if (i < narg)
-        paramname = arg[i++];
+        paramname = std::string(arg[i++]);
       else
         break;
 
@@ -452,15 +473,14 @@ void PairKIM::coeff(int narg, char **arg)
         if (kimerror)
           error->all(FLERR,"KIM GetParameterMetadata returned error");
 
-        if (strcmp(paramname, str_name) == 0) break;
+        const std::string str_name_str(str_name);
+        if (paramname == str_name_str) break;
       }
 
-      if (param_index >= numberOfParameters) {
-        auto msg = fmt::format("Wrong argument for pair coefficients.\n"
-                               "This Model does not have the requested "
-                               "'{}' parameter", paramname);
-        error->all(FLERR,msg);
-      }
+      if (param_index >= numberOfParameters)
+        error->all(FLERR,fmt::format("Wrong argument for pair coefficients.\n"
+                                     "This Model does not have the requested "
+                                     "'{}' parameter", paramname));
 
       // Get the index_range for the requested parameter
       int nlbound(0);
@@ -470,12 +490,10 @@ void PairKIM::coeff(int narg, char **arg)
         std::string argtostr(arg[i++]);
 
         // Check to see if the indices range contains only integer numbers & :
-        if (argtostr.find_first_not_of("0123456789:") != std::string::npos) {
-          auto msg = fmt::format("Illegal index_range.\nExpected integer "
-                                 "parameter(s) instead of '{}' in "
-                                 "index_range", argtostr);
-          error->all(FLERR,msg);
-        }
+        if (argtostr.find_first_not_of("0123456789:") != std::string::npos)
+          error->all(FLERR,fmt::format("Illegal index_range.\nExpected integer"
+                                       " parameter(s) instead of '{}' in "
+                                       "index_range", argtostr));
 
         std::string::size_type npos = argtostr.find(':');
         if (npos != std::string::npos) {
@@ -485,21 +503,17 @@ void PairKIM::coeff(int narg, char **arg)
           nubound = atoi(words[1].c_str());
 
           if (nubound < 1 || nubound > extent ||
-              nlbound < 1 || nlbound > nubound) {
-            auto msg = fmt::format("Illegal index_range '{}-{}' for '{}' "
-                                   "parameter with the extent of '{}'",
-                                   nlbound, nubound, paramname, extent);
-            error->all(FLERR,msg);
-          }
+              nlbound < 1 || nlbound > nubound)
+            error->all(FLERR,fmt::format("Illegal index_range '{}-{}' for '{}' "
+                                         "parameter with the extent of '{}'",
+                                         nlbound, nubound, paramname, extent));
         } else {
           nlbound = atoi(argtostr.c_str());
 
-          if (nlbound < 1 || nlbound > extent) {
-            auto msg = fmt::format("Illegal index '{}' for '{}' parameter "
-                                   "with the extent of '{}'", nlbound,
-                                   paramname, extent);
-            error->all(FLERR,msg);
-          }
+          if (nlbound < 1 || nlbound > extent)
+            error->all(FLERR,fmt::format("Illegal index '{}' for '{}' parameter "
+                                         "with the extent of '{}'", nlbound,
+                                         paramname, extent));
 
           nubound = nlbound;
         }
@@ -529,11 +543,10 @@ void PairKIM::coeff(int narg, char **arg)
         } else
           error->all(FLERR,"Wrong parameter type to update");
       } else {
-        auto msg = fmt::format("Wrong number of variable values for pair "
-                               "coefficients.\n'{}' values are requested "
-                               "for '{}' parameter", nubound - nlbound + 1,
-                               paramname);
-        error->all(FLERR,msg);
+        error->all(FLERR,fmt::format("Wrong number of variable values for pair "
+                                     "coefficients.\n'{}' values are requested "
+                                     "for '{}' parameter", nubound - nlbound + 1,
+                                     paramname));
       }
     }
 
@@ -601,6 +614,8 @@ void PairKIM::init_style()
 
     // set cutoff
     neighbor->requests[irequest]->cut = 1;
+    if (kim_cutoff_values[i] <= neighbor->skin)
+      error->all(FLERR,"Illegal neighbor request (force cutoff <= skin)");
     neighbor->requests[irequest]->cutoff
       = kim_cutoff_values[i] + neighbor->skin;
   }
@@ -996,47 +1011,49 @@ void PairKIM::set_lmps_flags()
   if (force->pair_match("hybrid",0))
     error->all(FLERR,"pair_kim does not support hybrid");
 
+  const std::string unit_style_str(update->unit_style);
+
   // determine unit system and set lmps_units flag
-  if (strcmp(update->unit_style,"real") == 0) {
+  if (unit_style_str == "real") {
     lmps_units = REAL;
     lengthUnit = KIM_LENGTH_UNIT_A;
     energyUnit = KIM_ENERGY_UNIT_kcal_mol;
     chargeUnit = KIM_CHARGE_UNIT_e;
     temperatureUnit = KIM_TEMPERATURE_UNIT_K;
     timeUnit = KIM_TIME_UNIT_fs;
-  } else if (strcmp(update->unit_style,"metal") == 0) {
+  } else if (unit_style_str == "metal") {
     lmps_units = METAL;
     lengthUnit = KIM_LENGTH_UNIT_A;
     energyUnit = KIM_ENERGY_UNIT_eV;
     chargeUnit = KIM_CHARGE_UNIT_e;
     temperatureUnit = KIM_TEMPERATURE_UNIT_K;
     timeUnit = KIM_TIME_UNIT_ps;
-  } else if (strcmp(update->unit_style,"si") == 0) {
+  } else if (unit_style_str == "si") {
     lmps_units = SI;
     lengthUnit = KIM_LENGTH_UNIT_m;
     energyUnit = KIM_ENERGY_UNIT_J;
     chargeUnit = KIM_CHARGE_UNIT_C;
     temperatureUnit = KIM_TEMPERATURE_UNIT_K;
     timeUnit = KIM_TIME_UNIT_s;
-  } else if (strcmp(update->unit_style,"cgs") == 0) {
+  } else if (unit_style_str == "cgs") {
     lmps_units = CGS;
     lengthUnit = KIM_LENGTH_UNIT_cm;
     energyUnit = KIM_ENERGY_UNIT_erg;
     chargeUnit = KIM_CHARGE_UNIT_statC;
     temperatureUnit = KIM_TEMPERATURE_UNIT_K;
     timeUnit = KIM_TIME_UNIT_s;
-  } else if (strcmp(update->unit_style,"electron") == 0) {
+  } else if (unit_style_str == "electron") {
     lmps_units = ELECTRON;
     lengthUnit = KIM_LENGTH_UNIT_Bohr;
     energyUnit = KIM_ENERGY_UNIT_Hartree;
     chargeUnit = KIM_CHARGE_UNIT_e;
     temperatureUnit = KIM_TEMPERATURE_UNIT_K;
     timeUnit = KIM_TIME_UNIT_fs;
-  } else if (strcmp(update->unit_style,"lj") == 0 ||
-             strcmp(update->unit_style,"micro") == 0 ||
-             strcmp(update->unit_style,"nano") == 0) {
+  } else if ((unit_style_str == "lj") ||
+             (unit_style_str == "micro") ||
+             (unit_style_str == "nano")) {
     error->all(FLERR,fmt::format("LAMMPS unit_style {} not supported "
-                                 "by KIM models", update->unit_style));
+                                 "by KIM models", unit_style_str));
   } else {
     error->all(FLERR,"Unknown unit_style");
   }
@@ -1161,6 +1178,6 @@ void PairKIM::set_kim_model_has_flags()
   }
 }
 
-KIM_Model *PairKIM::get_KIM_Model() { return pkim; }
+KIM_Model *PairKIM::get_kim_model() { return pkim; }
 
 std::string PairKIM::get_atom_type_list() { return atom_type_list; }
diff --git a/src/KIM/pair_kim.h b/src/KIM/pair_kim.h
index 0c2e8d2684..cceecff14d 100644
--- a/src/KIM/pair_kim.h
+++ b/src/KIM/pair_kim.h
@@ -89,8 +89,7 @@ class PairKIM : public Pair {
   virtual double memory_usage();
 
   // Get the KIM_Model object
-  KIM_Model *get_KIM_Model();
-
+  KIM_Model *get_kim_model();
   // Get the atom type list
   std::string get_atom_type_list();
  protected:
diff --git a/src/KOKKOS/atom_kokkos.cpp b/src/KOKKOS/atom_kokkos.cpp
index c41a42c99a..19cfe02c96 100644
--- a/src/KOKKOS/atom_kokkos.cpp
+++ b/src/KOKKOS/atom_kokkos.cpp
@@ -257,9 +257,7 @@ int AtomKokkos::add_custom(const char *name, int flag)
     nivector++;
     iname = (char **) memory->srealloc(iname,nivector*sizeof(char *),
                                        "atom:iname");
-    int n = strlen(name) + 1;
-    iname[index] = new char[n];
-    strcpy(iname[index],name);
+    iname[index] = utils::strdup(name);
     ivector = (int **) memory->srealloc(ivector,nivector*sizeof(int *),
                                         "atom:ivector");
     memory->create(ivector[index],nmax,"atom:ivector");
@@ -268,9 +266,7 @@ int AtomKokkos::add_custom(const char *name, int flag)
     ndvector++;
     dname = (char **) memory->srealloc(dname,ndvector*sizeof(char *),
                                        "atom:dname");
-    int n = strlen(name) + 1;
-    dname[index] = new char[n];
-    strcpy(dname[index],name);
+    dname[index] = utils::strdup(name);
     this->sync(Device,DVECTOR_MASK);
     memoryKK->grow_kokkos(k_dvector,dvector,ndvector,nmax,
                         "atom:dvector");
diff --git a/src/KOKKOS/atom_vec_hybrid_kokkos.cpp b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp
index f1390f754b..c962ed0c71 100644
--- a/src/KOKKOS/atom_vec_hybrid_kokkos.cpp
+++ b/src/KOKKOS/atom_vec_hybrid_kokkos.cpp
@@ -72,8 +72,7 @@ void AtomVecHybridKokkos::process_args(int narg, char **arg)
       if (strcmp(arg[iarg],keywords[i]) == 0)
         error->all(FLERR,"Atom style hybrid cannot use same atom style twice");
     styles[nstyles] = atom->new_avec(arg[iarg],1,dummy);
-    keywords[nstyles] = new char[strlen(arg[iarg])+1];
-    strcpy(keywords[nstyles],arg[iarg]);
+    keywords[nstyles] = utils::strdup(arg[iarg]);
     jarg = iarg + 1;
     while (jarg < narg && !known_style(arg[jarg])) jarg++;
     styles[nstyles]->process_args(jarg-iarg-1,&arg[iarg+1]);
@@ -1172,13 +1171,10 @@ void AtomVecHybridKokkos::build_styles()
 
   allstyles = new char*[nallstyles];
 
-  int n;
   nallstyles = 0;
 #define ATOM_CLASS
-#define AtomStyle(key,Class)                \
-  n = strlen(#key) + 1;                     \
-  allstyles[nallstyles] = new char[n];      \
-  strcpy(allstyles[nallstyles],#key);       \
+#define AtomStyle(key,Class)                   \
+  allstyles[nallstyles] = utils::strdup(#key); \
   nallstyles++;
 #include "style_atom.h"         // IWYU pragma: keep
 #undef AtomStyle
diff --git a/src/KOKKOS/fix_nph_kokkos.cpp b/src/KOKKOS/fix_nph_kokkos.cpp
index 71639083d9..e2c3bd8d14 100644
--- a/src/KOKKOS/fix_nph_kokkos.cpp
+++ b/src/KOKKOS/fix_nph_kokkos.cpp
@@ -16,8 +16,6 @@
 #include "modify.h"
 #include "error.h"
 
-#include <cstring>
-
 using namespace LAMMPS_NS;
 using namespace FixConst;
 
@@ -29,45 +27,26 @@ FixNPHKokkos<DeviceType>::FixNPHKokkos(LAMMPS *lmp, int narg, char **arg) :
 {
   this->kokkosable = 1;
   if (this->tstat_flag)
-    this->error->all(FLERR,"Temperature control can not be used with fix nph");
+    this->error->all(FLERR,"Temperature control can not be used with fix nph/kk");
   if (!this->pstat_flag)
-    this->error->all(FLERR,"Pressure control must be used with fix nph");
+    this->error->all(FLERR,"Pressure control must be used with fix nph/kk");
 
   // create a new compute temp style
   // id = fix-ID + temp
   // compute group = all since pressure is always global (group all)
   // and thus its KE/temperature contribution should use group all
 
-  int n = strlen(this->id) + 6;
-  this->id_temp = new char[n];
-  strcpy(this->id_temp,this->id);
-  strcat(this->id_temp,"_temp");
-
-  char **newarg = new char*[3];
-  newarg[0] = this->id_temp;
-  newarg[1] = (char *) "all";
-  newarg[2] = (char *) "temp/kk";
-
-  this->modify->add_compute(3,newarg);
-  delete [] newarg;
+  this->id_temp = utils::strdup(std::string(this->id) + "_temp");
+  this->modify->add_compute(fmt::format("{} all temp/kk",this->id_temp));
   this->tcomputeflag = 1;
 
   // create a new compute pressure style
   // id = fix-ID + press, compute group = all
   // pass id_temp as 4th arg to pressure constructor
 
-  n = strlen(this->id) + 7;
-  this->id_press = new char[n];
-  strcpy(this->id_press,this->id);
-  strcat(this->id_press,"_press");
-
-  newarg = new char*[4];
-  newarg[0] = this->id_press;
-  newarg[1] = (char *) "all";
-  newarg[2] = (char *) "pressure";
-  newarg[3] = this->id_temp;
-  this->modify->add_compute(4,newarg);
-  delete [] newarg;
+  this->id_press = utils::strdup(std::string(this->id) + "_press");
+  this->modify->add_compute(fmt::format("{} all pressure {}",
+                                        this->id_press, this->id_temp));
   this->pcomputeflag = 1;
 }
 
diff --git a/src/KOKKOS/fix_npt_kokkos.cpp b/src/KOKKOS/fix_npt_kokkos.cpp
index 55c1d9d33f..565703aa35 100644
--- a/src/KOKKOS/fix_npt_kokkos.cpp
+++ b/src/KOKKOS/fix_npt_kokkos.cpp
@@ -16,8 +16,6 @@
 #include "modify.h"
 #include "error.h"
 
-#include <cstring>
-
 using namespace LAMMPS_NS;
 using namespace FixConst;
 
@@ -29,45 +27,26 @@ FixNPTKokkos<DeviceType>::FixNPTKokkos(LAMMPS *lmp, int narg, char **arg) :
 {
   this->kokkosable = 1;
   if (!this->tstat_flag)
-    this->error->all(FLERR,"Temperature control must be used with fix npt");
+    this->error->all(FLERR,"Temperature control must be used with fix npt/kk");
   if (!this->pstat_flag)
-    this->error->all(FLERR,"Pressure control must be used with fix npt");
+    this->error->all(FLERR,"Pressure control must be used with fix npt/kk");
 
   // create a new compute temp style
   // id = fix-ID + temp
   // compute group = all since pressure is always global (group all)
   // and thus its KE/temperature contribution should use group all
 
-  int n = strlen(this->id) + 6;
-  this->id_temp = new char[n];
-  strcpy(this->id_temp,this->id);
-  strcat(this->id_temp,"_temp");
-
-  char **newarg = new char*[3];
-  newarg[0] = this->id_temp;
-  newarg[1] = (char *) "all";
-  newarg[2] = (char *) "temp/kk";
-
-  this->modify->add_compute(3,newarg);
-  delete [] newarg;
+  this->id_temp = utils::strdup(std::string(this->id) + "_temp");
+  this->modify->add_compute(fmt::format("{} all temp/kk",this->id_temp));
   this->tcomputeflag = 1;
 
   // create a new compute pressure style
   // id = fix-ID + press, compute group = all
   // pass id_temp as 4th arg to pressure constructor
 
-  n = strlen(this->id) + 7;
-  this->id_press = new char[n];
-  strcpy(this->id_press,this->id);
-  strcat(this->id_press,"_press");
-
-  newarg = new char*[4];
-  newarg[0] = this->id_press;
-  newarg[1] = (char *) "all";
-  newarg[2] = (char *) "pressure";
-  newarg[3] = this->id_temp;
-  this->modify->add_compute(4,newarg);
-  delete [] newarg;
+  this->id_press = utils::strdup(std::string(this->id) + "_press");
+  this->modify->add_compute(fmt::format("{} all pressure {}",
+                                        this->id_press, this->id_temp));
   this->pcomputeflag = 1;
 }
 
diff --git a/src/KOKKOS/fix_nvt_kokkos.cpp b/src/KOKKOS/fix_nvt_kokkos.cpp
index 25984726b7..8eeffcb9f8 100644
--- a/src/KOKKOS/fix_nvt_kokkos.cpp
+++ b/src/KOKKOS/fix_nvt_kokkos.cpp
@@ -30,25 +30,15 @@ FixNVTKokkos<DeviceType>::FixNVTKokkos(LAMMPS *lmp, int narg, char **arg) :
 {
   this->kokkosable = 1;
   if (!this->tstat_flag)
-    this->error->all(FLERR,"Temperature control must be used with fix nvt");
+    this->error->all(FLERR,"Temperature control must be used with fix nvt/kk");
   if (this->pstat_flag)
-    this->error->all(FLERR,"Pressure control can not be used with fix nvt");
+    this->error->all(FLERR,"Pressure control can not be used with fix nvt/kk");
 
   // create a new compute temp style
   // id = fix-ID + temp
 
-  int n = strlen(this->id) + 6;
-  this->id_temp = new char[n];
-  strcpy(this->id_temp,this->id);
-  strcat(this->id_temp,"_temp");
-
-  char **newarg = new char*[3];
-  newarg[0] = this->id_temp;
-  newarg[1] = this->group->names[this->igroup];
-  newarg[2] = (char *) "temp/kk";
-
-  this->modify->add_compute(3,newarg);
-  delete [] newarg;
+  this->id_temp = utils::strdup(std::string(this->id)+"_temp");
+  this->modify->add_compute(fmt::format("{} all temp/kk",this->id_temp));
   this->tcomputeflag = 1;
 }
 
diff --git a/src/KOKKOS/fix_setforce_kokkos.cpp b/src/KOKKOS/fix_setforce_kokkos.cpp
index 81de089960..30899bf402 100644
--- a/src/KOKKOS/fix_setforce_kokkos.cpp
+++ b/src/KOKKOS/fix_setforce_kokkos.cpp
@@ -67,7 +67,7 @@ void FixSetForceKokkos<DeviceType>::init()
 {
   FixSetForce::init();
 
-  if (strstr(update->integrate_style,"respa"))
+  if (utils::strmatch(update->integrate_style,"^respa"))
     error->all(FLERR,"Cannot (yet) use respa with Kokkos");
 }
 
diff --git a/src/KOKKOS/fix_shake_kokkos.cpp b/src/KOKKOS/fix_shake_kokkos.cpp
index 97a2932415..253c7ee7e0 100644
--- a/src/KOKKOS/fix_shake_kokkos.cpp
+++ b/src/KOKKOS/fix_shake_kokkos.cpp
@@ -156,7 +156,7 @@ void FixShakeKokkos<DeviceType>::init()
 {
   FixShake::init();
 
-  if (strstr(update->integrate_style,"respa"))
+  if (utils::strmatch(update->integrate_style,"^respa"))
     error->all(FLERR,"Cannot yet use respa with Kokkos");
 
   if (rattle)
diff --git a/src/KOKKOS/kokkos.cpp b/src/KOKKOS/kokkos.cpp
index 37060b7387..3153e9a752 100644
--- a/src/KOKKOS/kokkos.cpp
+++ b/src/KOKKOS/kokkos.cpp
@@ -35,7 +35,7 @@
 #define GPU_AWARE_UNKNOWN static int have_gpu_aware = -1;
 
 // TODO HIP: implement HIP-aware MPI support (UCX) detection
-#if defined(KOKKOS_ENABLE_HIP)
+#if defined(KOKKOS_ENABLE_HIP) || defined(KOKKOS_ENABLE_SYCL)
 GPU_AWARE_UNKNOWN
 #elif defined(KOKKOS_ENABLE_CUDA)
 
@@ -108,7 +108,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
     } else if (strcmp(arg[iarg],"g") == 0 ||
                strcmp(arg[iarg],"gpus") == 0) {
 #ifndef LMP_KOKKOS_GPU
-      error->all(FLERR,"GPUs are requested but Kokkos has not been compiled for CUDA or HIP");
+      error->all(FLERR,"GPUs are requested but Kokkos has not been compiled for CUDA, HIP, or SYCL");
 #endif
       if (iarg+2 > narg) error->all(FLERR,"Invalid Kokkos command-line args");
       ngpus = atoi(arg[iarg+1]);
@@ -149,7 +149,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
 
       if (ngpus > 1 && !set_flag)
         error->all(FLERR,"Could not determine local MPI rank for multiple "
-                           "GPUs with Kokkos CUDA or HIP because MPI library not recognized");
+                           "GPUs with Kokkos CUDA, HIP, or SYCL because MPI library not recognized");
 
     } else if (strcmp(arg[iarg],"t") == 0 ||
                strcmp(arg[iarg],"threads") == 0) {
@@ -173,7 +173,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
 
 #ifdef LMP_KOKKOS_GPU
   if (ngpus <= 0)
-    error->all(FLERR,"Kokkos has been compiled for CUDA or HIP but no GPUs are requested");
+    error->all(FLERR,"Kokkos has been compiled for CUDA, HIP, or SYCL but no GPUs are requested");
 #endif
 
 #ifndef KOKKOS_ENABLE_SERIAL
@@ -280,7 +280,7 @@ KokkosLMP::KokkosLMP(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
       gpu_aware_flag = 0;
 #else
   if (me == 0)
-    error->warning(FLERR,"Kokkos with CUDA or HIP assumes GPU-aware MPI is available,"
+    error->warning(FLERR,"Kokkos with CUDA, HIP, or SYCL assumes CUDA-aware MPI is available,"
                    " but cannot determine if this is the case\n         try"
                    " '-pk kokkos gpu/aware off' if getting segmentation faults");
 
diff --git a/src/KOKKOS/kokkos_type.h b/src/KOKKOS/kokkos_type.h
index e905aeda98..b555cc5a03 100644
--- a/src/KOKKOS/kokkos_type.h
+++ b/src/KOKKOS/kokkos_type.h
@@ -30,7 +30,7 @@ enum{FULL=1u,HALFTHREAD=2u,HALF=4u};
 #define ISFINITE(x) std::isfinite(x)
 #endif
 
-#if defined(KOKKOS_ENABLE_CUDA) || defined(KOKKOS_ENABLE_HIP)
+#if defined(KOKKOS_ENABLE_CUDA) || defined(KOKKOS_ENABLE_HIP) || defined(KOKKOS_ENABLE_SYCL)
 #define LMP_KOKKOS_GPU
 #endif
 
@@ -207,13 +207,16 @@ template<>
 struct ExecutionSpaceFromDevice<Kokkos::Cuda> {
   static const LAMMPS_NS::ExecutionSpace space = LAMMPS_NS::Device;
 };
-#endif
-
-#if defined(KOKKOS_ENABLE_HIP)
+#elif defined(KOKKOS_ENABLE_HIP)
 template<>
 struct ExecutionSpaceFromDevice<Kokkos::Experimental::HIP> {
   static const LAMMPS_NS::ExecutionSpace space = LAMMPS_NS::Device;
 };
+#elif defined(KOKKOS_ENABLE_SYCL)
+template<>
+struct ExecutionSpaceFromDevice<Kokkos::Experimental::SYCL> {
+  static const LAMMPS_NS::ExecutionSpace space = LAMMPS_NS::Device;
+};
 #endif
 
 // set host pinned space
@@ -221,14 +224,18 @@ struct ExecutionSpaceFromDevice<Kokkos::Experimental::HIP> {
 typedef Kokkos::CudaHostPinnedSpace LMPPinnedHostType;
 #elif defined(KOKKOS_ENABLE_HIP)
 typedef Kokkos::Experimental::HIPHostPinnedSpace LMPPinnedHostType;
+#elif defined(KOKKOS_ENABLE_SYCL)
+typedef Kokkos::Experimental::SYCLSharedUSMSpace LMPPinnedHostType;
 #endif
 
-// create simple LMPDeviceSpace typedef for non HIP or CUDA specific
+// create simple LMPDeviceSpace typedef for non CUDA-, HIP-, or SYCL-specific
 // behaviour
 #if defined(KOKKOS_ENABLE_CUDA)
 typedef Kokkos::Cuda LMPDeviceSpace;
 #elif defined(KOKKOS_ENABLE_HIP)
 typedef Kokkos::Experimental::HIP LMPDeviceSpace;
+#elif defined(KOKKOS_ENABLE_SYCL)
+typedef Kokkos::Experimental::SYCL LMPDeviceSpace;
 #endif
 
 
@@ -257,13 +264,16 @@ template<>
 struct AtomicDup<HALFTHREAD,Kokkos::Cuda> {
   using value = Kokkos::Experimental::ScatterAtomic;
 };
-#endif
-
-#ifdef KOKKOS_ENABLE_HIP
+#elif defined(KOKKOS_ENABLE_HIP)
 template<>
 struct AtomicDup<HALFTHREAD,Kokkos::Experimental::HIP> {
   using value = Kokkos::Experimental::ScatterAtomic;
 };
+#elif defined(KOKKOS_ENABLE_SYCL)
+template<>
+struct AtomicDup<HALFTHREAD,Kokkos::Experimental::SYCL> {
+  using value = Kokkos::Experimental::ScatterAtomic;
+};
 #endif
 
 #ifdef LMP_KOKKOS_USE_ATOMICS
@@ -1156,8 +1166,14 @@ typedef SNAComplex<SNAreal> SNAcomplex;
 
 #define LAMMPS_LAMBDA KOKKOS_LAMBDA
 
+#if defined(KOKKOS_ENABLE_CUDA) || defined(KOKKOS_ENABLE_HIP)
+#define LAMMPS_DEVICE_FUNCTION __device__
+#else
+#define LAMMPS_DEVICE_FUNCTION
+#endif
+
 #ifdef LMP_KOKKOS_GPU
-#if defined(__CUDA_ARCH__) || defined(__HIP_DEVICE_COMPILE__)
+#if defined(__CUDA_ARCH__) || defined(__HIP_DEVICE_COMPILE__) || defined(__SYCL_DEVICE_ONLY__)
 #define LMP_KK_DEVICE_COMPILE
 #endif
 #endif
diff --git a/src/KOKKOS/min_kokkos.cpp b/src/KOKKOS/min_kokkos.cpp
index 1fcf1a3c48..383b94f67c 100644
--- a/src/KOKKOS/min_kokkos.cpp
+++ b/src/KOKKOS/min_kokkos.cpp
@@ -462,7 +462,7 @@ double MinKokkos::energy_force(int resetflag)
     timer->stamp(Timer::PAIR);
   }
 
-  if (atom->molecular) {
+  if (atom->molecular != Atom::ATOMIC) {
     if (force->bond) {
       atomKK->sync(force->bond->execution_space,force->bond->datamask_read);
       force->bond->compute(eflag,vflag);
diff --git a/src/KOKKOS/npair_kokkos.cpp b/src/KOKKOS/npair_kokkos.cpp
index 20e819deaf..01ec05c4e8 100644
--- a/src/KOKKOS/npair_kokkos.cpp
+++ b/src/KOKKOS/npair_kokkos.cpp
@@ -189,7 +189,7 @@ void NPairKokkos<DeviceType,HALF_NEIGH,GHOST,TRI,SIZE>::build(NeighList *list_)
   k_bins.sync<DeviceType>();
   k_atom2bin.sync<DeviceType>();
 
-  if (atom->molecular) {
+  if (atom->molecular != Atom::ATOMIC) {
     if (exclude)
       atomKK->sync(Device,X_MASK|RADIUS_MASK|TYPE_MASK|MASK_MASK|MOLECULE_MASK|TAG_MASK|SPECIAL_MASK);
     else
@@ -545,14 +545,11 @@ __device__ __forceinline__ int __syncthreads_count(int predicate) {
 
 #ifdef LMP_KOKKOS_GPU
 template<class DeviceType> template<int HalfNeigh,int Newton,int Tri>
-__device__ inline
-void NeighborKokkosExecute<DeviceType>::build_ItemCuda(typename Kokkos::TeamPolicy<DeviceType>::member_type dev) const
+LAMMPS_DEVICE_FUNCTION inline
+void NeighborKokkosExecute<DeviceType>::build_ItemGPU(typename Kokkos::TeamPolicy<DeviceType>::member_type dev,
+                                                      size_t sharedsize) const
 {
-#ifdef KOKKOS_ENABLE_HIP
-  HIP_DYNAMIC_SHARED(X_FLOAT, sharedmem);
-#else
-  extern __shared__ X_FLOAT sharedmem[];
-#endif
+  auto* sharedmem = static_cast<X_FLOAT *>(dev.team_shmem().get_shmem(sharedsize));
   /* loop over atoms in i's bin,
   */
   const int atoms_per_bin = c_bins.extent(1);
@@ -594,9 +591,13 @@ void NeighborKokkosExecute<DeviceType>::build_ItemCuda(typename Kokkos::TeamPoli
     other_x[MY_II + 3 * atoms_per_bin] = itype;
   }
   other_id[MY_II] = i;
+#ifndef KOKKOS_ENABLE_SYCL
   int test = (__syncthreads_count(i >= 0 && i <= nlocal) == 0);
 
   if (test) return;
+#else
+  dev.team_barrier();
+#endif
 
   if (i >= 0 && i < nlocal) {
     #pragma unroll 4
@@ -657,7 +658,7 @@ void NeighborKokkosExecute<DeviceType>::build_ItemCuda(typename Kokkos::TeamPoli
 
     }
   }
-  __syncthreads();
+  dev.team_barrier();
 
   const typename ArrayTypes<DeviceType>::t_int_1d_const_um stencil
     = d_stencil;
@@ -678,7 +679,7 @@ void NeighborKokkosExecute<DeviceType>::build_ItemCuda(typename Kokkos::TeamPoli
 
     other_id[MY_II] = j;
 
-    __syncthreads();
+    dev.team_barrier();
 
     if (i >= 0 && i < nlocal) {
       #pragma unroll 8
@@ -735,7 +736,7 @@ void NeighborKokkosExecute<DeviceType>::build_ItemCuda(typename Kokkos::TeamPoli
 
       }
     }
-    __syncthreads();
+    dev.team_barrier();
   }
 
   if (i >= 0 && i < nlocal) {
@@ -988,14 +989,11 @@ void NeighborKokkosExecute<DeviceType>::
 
 #ifdef LMP_KOKKOS_GPU
 template<class DeviceType> template<int HalfNeigh,int Newton,int Tri>
-__device__ inline
-void NeighborKokkosExecute<DeviceType>::build_ItemSizeCuda(typename Kokkos::TeamPolicy<DeviceType>::member_type dev) const
+LAMMPS_DEVICE_FUNCTION inline
+void NeighborKokkosExecute<DeviceType>::build_ItemSizeGPU(typename Kokkos::TeamPolicy<DeviceType>::member_type dev,
+                                                          size_t sharedsize) const
 {
-#ifdef KOKKOS_ENABLE_HIP
-  HIP_DYNAMIC_SHARED(X_FLOAT, sharedmem);
-#else
-  extern __shared__ X_FLOAT sharedmem[];
-#endif
+  auto* sharedmem = static_cast<X_FLOAT *>(dev.team_shmem().get_shmem(sharedsize));
   /* loop over atoms in i's bin,
    */
   const int atoms_per_bin = c_bins.extent(1);
@@ -1041,9 +1039,14 @@ void NeighborKokkosExecute<DeviceType>::build_ItemSizeCuda(typename Kokkos::Team
       other_x[MY_II + 4 * atoms_per_bin] = radi;
     }
     other_id[MY_II] = i;
+    // FIXME_SYCL
+#ifndef KOKKOS_ENABLE_SYCL
     int test = (__syncthreads_count(i >= 0 && i <= nlocal) == 0);
 
     if (test) return;
+#else
+    dev.team_barrier();
+#endif
 
     if (i >= 0 && i < nlocal) {
       #pragma unroll 4
@@ -1086,7 +1089,7 @@ void NeighborKokkosExecute<DeviceType>::build_ItemSizeCuda(typename Kokkos::Team
         }
       }
     }
-    __syncthreads();
+    dev.team_barrier();
 
     const typename ArrayTypes<DeviceType>::t_int_1d_const_um stencil
       = d_stencil;
@@ -1108,7 +1111,7 @@ void NeighborKokkosExecute<DeviceType>::build_ItemSizeCuda(typename Kokkos::Team
 
       other_id[MY_II] = j;
 
-      __syncthreads();
+      dev.team_barrier();
 
       if (i >= 0 && i < nlocal) {
         #pragma unroll 8
@@ -1147,7 +1150,7 @@ void NeighborKokkosExecute<DeviceType>::build_ItemSizeCuda(typename Kokkos::Team
           }
         }
       }
-      __syncthreads();
+      dev.team_barrier();
     }
 
     if (i >= 0 && i < nlocal) {
diff --git a/src/KOKKOS/npair_kokkos.h b/src/KOKKOS/npair_kokkos.h
index be50fd6275..0d96762432 100644
--- a/src/KOKKOS/npair_kokkos.h
+++ b/src/KOKKOS/npair_kokkos.h
@@ -312,12 +312,14 @@ class NeighborKokkosExecute
 
 #ifdef LMP_KOKKOS_GPU
   template<int HalfNeigh, int Newton, int Tri>
-  __device__ inline
-  void build_ItemCuda(typename Kokkos::TeamPolicy<DeviceType>::member_type dev) const;
+  LAMMPS_DEVICE_FUNCTION inline
+  void build_ItemGPU(typename Kokkos::TeamPolicy<DeviceType>::member_type dev,
+                     size_t sharedsize) const;
 
   template<int HalfNeigh, int Newton, int Tri>
-  __device__ inline
-  void build_ItemSizeCuda(typename Kokkos::TeamPolicy<DeviceType>::member_type dev) const;
+  LAMMPS_DEVICE_FUNCTION inline
+  void build_ItemSizeGPU(typename Kokkos::TeamPolicy<DeviceType>::member_type dev,
+                         size_t sharedsize) const;
 #endif
 
   KOKKOS_INLINE_FUNCTION
@@ -388,10 +390,9 @@ struct NPairKokkosBuildFunctor {
     c.template build_Item<HALF_NEIGH,GHOST_NEWTON,TRI>(i);
   }
 #ifdef LMP_KOKKOS_GPU
-  __device__ inline
-
+  LAMMPS_DEVICE_FUNCTION inline
   void operator() (typename Kokkos::TeamPolicy<DeviceType>::member_type dev) const {
-    c.template build_ItemCuda<HALF_NEIGH,GHOST_NEWTON,TRI>(dev);
+    c.template build_ItemGPU<HALF_NEIGH,GHOST_NEWTON,TRI>(dev, sharedsize);
   }
   size_t team_shmem_size(const int team_size) const { (void) team_size; return sharedsize; }
 #endif
@@ -446,9 +447,9 @@ struct NPairKokkosBuildFunctorSize {
   }
 
 #ifdef LMP_KOKKOS_GPU
-  __device__ inline
+  LAMMPS_DEVICE_FUNCTION inline
   void operator() (typename Kokkos::TeamPolicy<DeviceType>::member_type dev) const {
-    c.template build_ItemSizeCuda<HALF_NEIGH,GHOST_NEWTON,TRI>(dev);
+    c.template build_ItemSizeGPU<HALF_NEIGH,GHOST_NEWTON,TRI>(dev, sharedsize);
   }
   size_t team_shmem_size(const int team_size) const { (void) team_size; return sharedsize; }
 #endif
diff --git a/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp b/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp
index 1b6139a61a..975c191c3d 100644
--- a/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp
+++ b/src/KOKKOS/pair_buck_coul_cut_kokkos.cpp
@@ -285,7 +285,7 @@ void PairBuckCoulCutKokkos<DeviceType>::init_style()
 
   // error if rRESPA with inner levels
 
-  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
     int respa = 0;
     if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
     if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
diff --git a/src/KOKKOS/pair_buck_coul_long_kokkos.cpp b/src/KOKKOS/pair_buck_coul_long_kokkos.cpp
index 771258f18b..2812abb026 100644
--- a/src/KOKKOS/pair_buck_coul_long_kokkos.cpp
+++ b/src/KOKKOS/pair_buck_coul_long_kokkos.cpp
@@ -447,7 +447,7 @@ void PairBuckCoulLongKokkos<DeviceType>::init_style()
 
   // error if rRESPA with inner levels
 
-  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
     int respa = 0;
     if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
     if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
diff --git a/src/KOKKOS/pair_buck_kokkos.cpp b/src/KOKKOS/pair_buck_kokkos.cpp
index bc25a26ded..b51bde119c 100644
--- a/src/KOKKOS/pair_buck_kokkos.cpp
+++ b/src/KOKKOS/pair_buck_kokkos.cpp
@@ -205,7 +205,7 @@ void PairBuckKokkos<DeviceType>::init_style()
 
   // error if rRESPA with inner levels
 
-  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
     int respa = 0;
     if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
     if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
diff --git a/src/KOKKOS/pair_coul_debye_kokkos.cpp b/src/KOKKOS/pair_coul_debye_kokkos.cpp
index a3332e6997..e380a874ff 100644
--- a/src/KOKKOS/pair_coul_debye_kokkos.cpp
+++ b/src/KOKKOS/pair_coul_debye_kokkos.cpp
@@ -56,9 +56,8 @@ PairCoulDebyeKokkos<DeviceType>::PairCoulDebyeKokkos(LAMMPS *lmp):PairCoulDebye(
 template<class DeviceType>
 PairCoulDebyeKokkos<DeviceType>::~PairCoulDebyeKokkos()
 {
-  if (!copymode) {
+  if (allocated)
     memoryKK->destroy_kokkos(k_cutsq, cutsq);
-  }
 }
 
 /* ---------------------------------------------------------------------- */
@@ -125,15 +124,12 @@ void PairCoulDebyeKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
 
   // loop over neighbors of my atoms
 
-  copymode = 1;
-
   EV_FLOAT ev = pair_compute<PairCoulDebyeKokkos<DeviceType>,void >
     (this,(NeighListKokkos<DeviceType>*)list);
 
-  if (eflag) {
-    eng_vdwl += ev.evdwl;
+  if (eflag)
     eng_coul += ev.ecoul;
-  }
+
   if (vflag_global) {
     virial[0] += ev.v[0];
     virial[1] += ev.v[1];
@@ -154,8 +150,6 @@ void PairCoulDebyeKokkos<DeviceType>::compute(int eflag_in, int vflag_in)
   }
 
   if (vflag_fdotr) pair_virial_fdotr_compute(this);
-
-  copymode = 0;
 }
 
 /* ----------------------------------------------------------------------
@@ -214,6 +208,12 @@ void PairCoulDebyeKokkos<DeviceType>::allocate()
   memory->destroy(cutsq);
   memoryKK->create_kokkos(k_cutsq,cutsq,n+1,n+1,"pair:cutsq");
   d_cutsq = k_cutsq.template view<DeviceType>();
+
+  k_cut_ljsq = typename ArrayTypes<DeviceType>::tdual_ffloat_2d("pair:cut_ljsq",n+1,n+1);
+  d_cut_ljsq = k_cut_ljsq.template view<DeviceType>();
+  k_cut_coulsq = typename ArrayTypes<DeviceType>::tdual_ffloat_2d("pair:cut_coulsq",n+1,n+1);
+  d_cut_coulsq = k_cut_coulsq.template view<DeviceType>();
+
   k_params = Kokkos::DualView<params_coul**,Kokkos::LayoutRight,DeviceType>("PairCoulDebye::params",n+1,n+1);
   params = k_params.template view<DeviceType>();
 }
@@ -250,16 +250,6 @@ void PairCoulDebyeKokkos<DeviceType>::init_style()
 {
   PairCoulDebye::init_style();
 
-  // error if rRESPA with inner levels
-
-  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
-    int respa = 0;
-    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
-    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
-    if (respa)
-      error->all(FLERR,"Cannot use Kokkos pair style with rRESPA inner/middle");
-  }
-
   // irequest = neigh request made by parent class
 
   neighflag = lmp->kokkos->neighflag;
@@ -303,9 +293,9 @@ double PairCoulDebyeKokkos<DeviceType>::init_one(int i, int j)
   }
   k_cutsq.h_view(i,j) = cutone*cutone;
   k_cutsq.template modify<LMPHostType>();
-  //k_cut_ljsq.h_view(i,j) = cutone*cutone;
+  k_cut_ljsq.h_view(i,j) = cutone*cutone;
   k_cut_ljsq.template modify<LMPHostType>();
-  //k_cut_coulsq.h_view(i,j) = cutone*cutone;
+  k_cut_coulsq.h_view(i,j) = cutone*cutone;
   k_cut_coulsq.template modify<LMPHostType>();
   k_params.template modify<LMPHostType>();
 
diff --git a/src/KOKKOS/pair_coul_long_kokkos.cpp b/src/KOKKOS/pair_coul_long_kokkos.cpp
index affdf76ab0..4075108823 100644
--- a/src/KOKKOS/pair_coul_long_kokkos.cpp
+++ b/src/KOKKOS/pair_coul_long_kokkos.cpp
@@ -405,7 +405,7 @@ void PairCoulLongKokkos<DeviceType>::init_style()
 
   // error if rRESPA with inner levels
 
-  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
     int respa = 0;
     if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
     if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
diff --git a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp
index b2e59a27e5..529dead5c8 100644
--- a/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp
+++ b/src/KOKKOS/pair_dpd_fdt_energy_kokkos.cpp
@@ -113,7 +113,7 @@ void PairDPDfdtEnergyKokkos<DeviceType>::init_style()
 #endif
 }
 
-#if (defined(KOKKOS_ENABLE_CUDA) && defined(__CUDACC__)) || defined(KOKKOS_ENABLE_HIP)
+#if (defined(KOKKOS_ENABLE_CUDA) && defined(__CUDACC__)) || defined(KOKKOS_ENABLE_HIP) || defined(KOKKOS_ENABLE_SYCL)
 // CUDA specialization of init_style to properly call rand_pool.init()
 template<>
 void PairDPDfdtEnergyKokkos<LMPDeviceSpace>::init_style()
diff --git a/src/KOKKOS/pair_exp6_rx_kokkos.cpp b/src/KOKKOS/pair_exp6_rx_kokkos.cpp
index 5c1a3b3589..c0cfd11466 100644
--- a/src/KOKKOS/pair_exp6_rx_kokkos.cpp
+++ b/src/KOKKOS/pair_exp6_rx_kokkos.cpp
@@ -1800,14 +1800,8 @@ void PairExp6rxKokkos<DeviceType>::read_file(char *file)
     }
 
     params[nparams].ispecies = ispecies;
-
-    n = strlen(&atom->dname[ispecies][0]) + 1;
-    params[nparams].name = new char[n];
-    strcpy(params[nparams].name,&atom->dname[ispecies][0]);
-
-    n = strlen(words[1]) + 1;
-    params[nparams].potential = new char[n];
-    strcpy(params[nparams].potential,words[1]);
+    params[nparams].name = utils::strdup(&atom->dname[ispecies][0]);
+    params[nparams].potential = utils::strdup(words[1]);
     if (strcmp(params[nparams].potential,"exp6") == 0) {
       params[nparams].alpha = atof(words[2]);
       params[nparams].epsilon = atof(words[3]);
diff --git a/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp b/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp
index 81c82ab826..01ac1ea54f 100644
--- a/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp
+++ b/src/KOKKOS/pair_gran_hooke_history_kokkos.cpp
@@ -392,6 +392,7 @@ void PairGranHookeHistoryKokkos<DeviceType>::operator()(TagPairGranHookeHistoryC
 
     F_FLOAT damp = meff*gamman*vnnr*rsqinv;
     F_FLOAT ccel = kn*(radsum-r)*rinv - damp;
+    if(limit_damping && (ccel < 0.0)) ccel = 0.0;
 
     // relative velocities
 
diff --git a/src/KOKKOS/pair_hybrid_kokkos.cpp b/src/KOKKOS/pair_hybrid_kokkos.cpp
index 540a6a368a..5ef2edf1b6 100644
--- a/src/KOKKOS/pair_hybrid_kokkos.cpp
+++ b/src/KOKKOS/pair_hybrid_kokkos.cpp
@@ -90,7 +90,7 @@ void PairHybridKokkos::compute(int eflag, int vflag)
 
   Respa *respa = nullptr;
   respaflag = 0;
-  if (strstr(update->integrate_style,"respa")) {
+  if (utils::strmatch(update->integrate_style,"^respa")) {
     respa = (Respa *) update->integrate;
     if (respa->nhybrid_styles > 0) respaflag = 1;
   }
diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp
index b8fcc04b00..a0abce1510 100644
--- a/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_implicit_kokkos.cpp
@@ -450,7 +450,7 @@ void PairLJCharmmCoulCharmmImplicitKokkos<DeviceType>::init_style()
 
   // error if rRESPA with inner levels
 
-  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
     int respa = 0;
     if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
     if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
diff --git a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp
index 8391338037..f683204d9d 100644
--- a/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_charmm_coul_charmm_kokkos.cpp
@@ -451,7 +451,7 @@ void PairLJCharmmCoulCharmmKokkos<DeviceType>::init_style()
 
   // error if rRESPA with inner levels
 
-  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
     int respa = 0;
     if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
     if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
diff --git a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp
index b54e5c96c9..7f9876a76f 100644
--- a/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_charmm_coul_long_kokkos.cpp
@@ -459,7 +459,7 @@ void PairLJCharmmCoulLongKokkos<DeviceType>::init_style()
 
   // error if rRESPA with inner levels
 
-  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
     int respa = 0;
     if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
     if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
diff --git a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp
index 281f29405f..36a15da628 100644
--- a/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_class2_coul_cut_kokkos.cpp
@@ -287,7 +287,7 @@ void PairLJClass2CoulCutKokkos<DeviceType>::init_style()
 
   // error if rRESPA with inner levels
 
-  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
     int respa = 0;
     if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
     if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
diff --git a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp
index de7b04159a..031d025544 100644
--- a/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_class2_coul_long_kokkos.cpp
@@ -442,7 +442,7 @@ void PairLJClass2CoulLongKokkos<DeviceType>::init_style()
 
   // error if rRESPA with inner levels
 
-  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
     int respa = 0;
     if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
     if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
diff --git a/src/KOKKOS/pair_lj_class2_kokkos.cpp b/src/KOKKOS/pair_lj_class2_kokkos.cpp
index 12b0c02421..cef3c1f8d8 100644
--- a/src/KOKKOS/pair_lj_class2_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_class2_kokkos.cpp
@@ -223,7 +223,7 @@ void PairLJClass2Kokkos<DeviceType>::init_style()
 
   // error if rRESPA with inner levels
 
-  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
     int respa = 0;
     if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
     if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
diff --git a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp
index e2bf45c00a..636a72b5e1 100644
--- a/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_cut_coul_cut_kokkos.cpp
@@ -278,7 +278,7 @@ void PairLJCutCoulCutKokkos<DeviceType>::init_style()
 
   // error if rRESPA with inner levels
 
-  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
     int respa = 0;
     if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
     if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
diff --git a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp
index 29eacfa774..8b4e189442 100644
--- a/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_cut_coul_debye_kokkos.cpp
@@ -307,7 +307,7 @@ void PairLJCutCoulDebyeKokkos<DeviceType>::init_style()
 
   // error if rRESPA with inner levels
 
-  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
     int respa = 0;
     if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
     if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
diff --git a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp
index 31380d88a8..cbeb0ab70a 100644
--- a/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_cut_coul_dsf_kokkos.cpp
@@ -300,7 +300,7 @@ void PairLJCutCoulDSFKokkos<DeviceType>::init_style()
 
   // error if rRESPA with inner levels
 
-  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
     int respa = 0;
     if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
     if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
diff --git a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp
index 4270238c71..244acc644a 100644
--- a/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_cut_coul_long_kokkos.cpp
@@ -440,7 +440,7 @@ void PairLJCutCoulLongKokkos<DeviceType>::init_style()
 
   // error if rRESPA with inner levels
 
-  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
     int respa = 0;
     if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
     if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
diff --git a/src/KOKKOS/pair_lj_cut_kokkos.cpp b/src/KOKKOS/pair_lj_cut_kokkos.cpp
index 2a900dac7a..bffb921490 100644
--- a/src/KOKKOS/pair_lj_cut_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_cut_kokkos.cpp
@@ -217,7 +217,7 @@ void PairLJCutKokkos<DeviceType>::init_style()
 
   // error if rRESPA with inner levels
 
-  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
     int respa = 0;
     if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
     if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
diff --git a/src/KOKKOS/pair_lj_expand_kokkos.cpp b/src/KOKKOS/pair_lj_expand_kokkos.cpp
index 3e6e955f02..d351f2d5fc 100644
--- a/src/KOKKOS/pair_lj_expand_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_expand_kokkos.cpp
@@ -227,7 +227,7 @@ void PairLJExpandKokkos<DeviceType>::init_style()
 
   // error if rRESPA with inner levels
 
-  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
     int respa = 0;
     if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
     if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
diff --git a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp
index ca59ec9d01..fa4a3ca06d 100644
--- a/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_gromacs_coul_gromacs_kokkos.cpp
@@ -436,7 +436,7 @@ void PairLJGromacsCoulGromacsKokkos<DeviceType>::init_style()
 
   // error if rRESPA with inner levels
 
-  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
     int respa = 0;
     if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
     if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
diff --git a/src/KOKKOS/pair_lj_gromacs_kokkos.cpp b/src/KOKKOS/pair_lj_gromacs_kokkos.cpp
index c7bcacc778..58fe845b71 100644
--- a/src/KOKKOS/pair_lj_gromacs_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_gromacs_kokkos.cpp
@@ -272,7 +272,7 @@ void PairLJGromacsKokkos<DeviceType>::init_style()
 
   // error if rRESPA with inner levels
 
-  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
     int respa = 0;
     if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
     if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
diff --git a/src/KOKKOS/pair_lj_sdk_kokkos.cpp b/src/KOKKOS/pair_lj_sdk_kokkos.cpp
index b752225902..f8f1fa87cc 100644
--- a/src/KOKKOS/pair_lj_sdk_kokkos.cpp
+++ b/src/KOKKOS/pair_lj_sdk_kokkos.cpp
@@ -255,7 +255,7 @@ void PairLJSDKKokkos<DeviceType>::init_style()
 
   // error if rRESPA with inner levels
 
-  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
     int respa = 0;
     if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
     if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
diff --git a/src/KOKKOS/pair_morse_kokkos.cpp b/src/KOKKOS/pair_morse_kokkos.cpp
index bab19c2f44..74c2934510 100644
--- a/src/KOKKOS/pair_morse_kokkos.cpp
+++ b/src/KOKKOS/pair_morse_kokkos.cpp
@@ -234,7 +234,7 @@ void PairMorseKokkos<DeviceType>::init_style()
 
   // error if rRESPA with inner levels
 
-  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
     int respa = 0;
     if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
     if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
diff --git a/src/KOKKOS/pair_snap_kokkos.h b/src/KOKKOS/pair_snap_kokkos.h
index 416cc1b888..b7208a577c 100644
--- a/src/KOKKOS/pair_snap_kokkos.h
+++ b/src/KOKKOS/pair_snap_kokkos.h
@@ -50,6 +50,8 @@ struct TagPairSNAPBeta{};
 struct TagPairSNAPComputeBi{};
 struct TagPairSNAPTransformBi{}; // re-order blist from AoSoA to AoS
 struct TagPairSNAPComputeYi{};
+struct TagPairSNAPComputeYiWithZlist{};
+template<int dir>
 struct TagPairSNAPComputeFusedDeidrj{};
 
 // CPU backend only
@@ -78,10 +80,31 @@ public:
   using real_type = real_type_;
   using complex = SNAComplex<real_type>;
 
-  // type-dependent team sizes
+  // Static team/tile sizes for device offload
+  static constexpr int team_size_compute_neigh = 4;
+  static constexpr int tile_size_compute_ck = 4;
+  static constexpr int tile_size_pre_ui = 4;
   static constexpr int team_size_compute_ui = sizeof(real_type) == 4 ? 8 : 4;
+  static constexpr int tile_size_transform_ui = 4;
+  static constexpr int tile_size_compute_zi = 8;
+  static constexpr int tile_size_compute_bi = 4;
+  static constexpr int tile_size_transform_bi = 4;
+  static constexpr int tile_size_compute_yi = 8;
   static constexpr int team_size_compute_fused_deidrj = sizeof(real_type) == 4 ? 4 : 2;
 
+  // Custom MDRangePolicy, Rank3, to reduce verbosity of kernel launches
+  // This hides the Kokkos::IndexType<int> and Kokkos::Rank<3...>
+  // and reduces the verbosity of the LaunchBound by hiding the explicit
+  // multiplication by vector_length
+  template <class Device, int num_tiles, class TagPairSNAP>
+  using Snap3DRangePolicy = typename Kokkos::MDRangePolicy<Device, Kokkos::IndexType<int>, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, Kokkos::LaunchBounds<vector_length * num_tiles>, TagPairSNAP>;
+
+  // Custom SnapAoSoATeamPolicy to reduce the verbosity of kernel launches
+  // This hides the LaunchBounds abstraction by hiding the explicit
+  // multiplication by vector length
+  template <class Device, int num_teams, class TagPairSNAP>
+  using SnapAoSoATeamPolicy = typename Kokkos::TeamPolicy<Device, Kokkos::LaunchBounds<vector_length * num_teams>, TagPairSNAP>;
+
   PairSNAPKokkos(class LAMMPS *);
   ~PairSNAPKokkos();
 
@@ -99,11 +122,11 @@ public:
 
   template<int NEIGHFLAG, int EVFLAG>
   KOKKOS_INLINE_FUNCTION
-  void operator() (TagPairSNAPComputeForce<NEIGHFLAG,EVFLAG>,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeForce<NEIGHFLAG,EVFLAG> >::member_type& team) const;
+  void operator() (TagPairSNAPComputeForce<NEIGHFLAG,EVFLAG>,const int& ii) const;
 
   template<int NEIGHFLAG, int EVFLAG>
   KOKKOS_INLINE_FUNCTION
-  void operator() (TagPairSNAPComputeForce<NEIGHFLAG,EVFLAG>,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeForce<NEIGHFLAG,EVFLAG> >::member_type& team, EV_FLOAT&) const;
+  void operator() (TagPairSNAPComputeForce<NEIGHFLAG,EVFLAG>,const int& ii, EV_FLOAT&) const;
 
   KOKKOS_INLINE_FUNCTION
   void operator() (TagPairSNAPBetaCPU,const int& ii) const;
@@ -140,7 +163,11 @@ public:
   void operator() (TagPairSNAPComputeYi,const int iatom_mod, const int idxz, const int iatom_div) const;
 
   KOKKOS_INLINE_FUNCTION
-  void operator() (TagPairSNAPComputeFusedDeidrj,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeFusedDeidrj>::member_type& team) const;
+  void operator() (TagPairSNAPComputeYiWithZlist,const int iatom_mod, const int idxz, const int iatom_div) const;
+
+  template<int dir>
+  KOKKOS_INLINE_FUNCTION
+  void operator() (TagPairSNAPComputeFusedDeidrj<dir>,const typename Kokkos::TeamPolicy<DeviceType, TagPairSNAPComputeFusedDeidrj<dir> >::member_type& team) const;
 
   // CPU backend only
   KOKKOS_INLINE_FUNCTION
@@ -252,6 +279,11 @@ inline double dist2(double* x,double* y);
 
   friend void pair_virial_fdotr_compute<PairSNAPKokkos>(PairSNAPKokkos*);
 
+  // Utility routine which wraps computing per-team scratch size requirements for
+  // ComputeNeigh, ComputeUi, and ComputeFusedDeidrj
+  template <typename scratch_type>
+  int scratch_size_helper(int values_per_team);
+
 };
 
 
diff --git a/src/KOKKOS/pair_snap_kokkos_impl.h b/src/KOKKOS/pair_snap_kokkos_impl.h
index b1352446fa..f624131377 100644
--- a/src/KOKKOS/pair_snap_kokkos_impl.h
+++ b/src/KOKKOS/pair_snap_kokkos_impl.h
@@ -279,7 +279,6 @@ void PairSNAPKokkos<DeviceType, real_type, vector_length>::compute(int eflag_in,
         int team_size = team_size_default;
 
         typename Kokkos::TeamPolicy<DeviceType,TagPairSNAPComputeDuidrjCPU> policy_duidrj_cpu(((chunk_size+team_size-1)/team_size)*max_neighs,team_size,vector_length);
-        snaKK.set_dir(-1); // technically doesn't do anything
         Kokkos::parallel_for("ComputeDuidrjCPU",policy_duidrj_cpu,*this);
 
         typename Kokkos::TeamPolicy<DeviceType,TagPairSNAPComputeDeidrjCPU> policy_deidrj_cpu(((chunk_size+team_size-1)/team_size)*max_neighs,team_size,vector_length);
@@ -291,133 +290,127 @@ void PairSNAPKokkos<DeviceType, real_type, vector_length>::compute(int eflag_in,
 
 #ifdef LMP_KOKKOS_GPU
 
+      // Pre-compute ceil(chunk_size / vector_length) for code cleanliness
+      const int chunk_size_div = (chunk_size + vector_length - 1) / vector_length;
+
       //ComputeNeigh
       {
-        constexpr int team_size = 4;
+        // team_size_compute_neigh is defined in `pair_snap_kokkos.h`
+        int scratch_size = scratch_size_helper<int>(team_size_compute_neigh * max_neighs);
 
-        // scratch size: max_neighs * sizeof(int) * number of threads per team
-        typedef Kokkos::View< int*,
-                              Kokkos::DefaultExecutionSpace::scratch_memory_space,
-                              Kokkos::MemoryTraits<Kokkos::Unmanaged> >
-                ScratchViewType;
-        int scratch_size = ScratchViewType::shmem_size(team_size * max_neighs);
-
-        typename Kokkos::TeamPolicy<DeviceType,TagPairSNAPComputeNeigh> policy_neigh(chunk_size,team_size,vector_length);
+        SnapAoSoATeamPolicy<DeviceType, team_size_compute_neigh, TagPairSNAPComputeNeigh> policy_neigh(chunk_size,team_size_compute_neigh,vector_length);
         policy_neigh = policy_neigh.set_scratch_size(0, Kokkos::PerTeam(scratch_size));
         Kokkos::parallel_for("ComputeNeigh",policy_neigh,*this);
       }
 
       //ComputeCayleyKlein
       {
-        typename Kokkos::MDRangePolicy<DeviceType, Kokkos::IndexType<int>, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, TagPairSNAPComputeCayleyKlein>
-            policy_compute_ck({0,0,0},{vector_length,max_neighs,(chunk_size + vector_length - 1) / vector_length},{vector_length,4,1});
+        // tile_size_compute_ck is defined in `pair_snap_kokkos.h`
+        Snap3DRangePolicy<DeviceType, tile_size_compute_ck, TagPairSNAPComputeCayleyKlein>
+            policy_compute_ck({0,0,0},{vector_length,max_neighs,chunk_size_div},{vector_length,tile_size_compute_ck,1});
         Kokkos::parallel_for("ComputeCayleyKlein",policy_compute_ck,*this);
       }
 
       //PreUi
       {
-        typename Kokkos::MDRangePolicy<DeviceType, Kokkos::IndexType<int>, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, TagPairSNAPPreUi>
-            policy_preui({0,0,0},{vector_length,twojmax+1,(chunk_size + vector_length - 1) / vector_length},{vector_length,4,1});
+        // tile_size_pre_ui is defined in `pair_snap_kokkos.h`
+        Snap3DRangePolicy<DeviceType, tile_size_pre_ui, TagPairSNAPPreUi>
+            policy_preui({0,0,0},{vector_length,twojmax+1,chunk_size_div},{vector_length,tile_size_pre_ui,1});
         Kokkos::parallel_for("PreUi",policy_preui,*this);
-
       }
 
       // ComputeUi w/vector parallelism, shared memory, direct atomicAdd into ulisttot
       {
-        // new AoSoA form
-
         // team_size_compute_ui is defined in `pair_snap_kokkos.h`
-        constexpr int team_size = team_size_compute_ui;
 
         // scratch size: 32 atoms * (twojmax+1) cached values, no double buffer
         const int tile_size = vector_length * (twojmax + 1);
-        typedef Kokkos::View< complex*,
-                              Kokkos::DefaultExecutionSpace::scratch_memory_space,
-                              Kokkos::MemoryTraits<Kokkos::Unmanaged> >
-                ScratchViewType;
-        int scratch_size = ScratchViewType::shmem_size(team_size * tile_size);
+        const int scratch_size = scratch_size_helper<complex>(team_size_compute_ui * tile_size);
 
-        // total number of teams needed
-        int chunk_size_div = (chunk_size + vector_length - 1) / vector_length;
+        // total number of teams needed: (natoms / 32) * (max_neighs) * ("bend" locations)
+        const int n_teams = chunk_size_div * max_neighs * (twojmax + 1);
+        const int n_teams_div = (n_teams + team_size_compute_ui - 1) / team_size_compute_ui;
 
-        // (natoms / 32) * (max_neighs) * ("bend" locations)
-        int n_teams = chunk_size_div * max_neighs * (twojmax + 1);
-        int n_teams_div = (n_teams + team_size - 1) / team_size;
-
-        typename Kokkos::TeamPolicy<DeviceType,TagPairSNAPComputeUi> policy_ui(n_teams_div, team_size, vector_length);
+        SnapAoSoATeamPolicy<DeviceType, team_size_compute_ui, TagPairSNAPComputeUi> policy_ui(n_teams_div, team_size_compute_ui, vector_length);
         policy_ui = policy_ui.set_scratch_size(0, Kokkos::PerTeam(scratch_size));
-
         Kokkos::parallel_for("ComputeUi",policy_ui,*this);
+      }
 
-        // un-"fold" ulisttot, zero ylist
-        typename Kokkos::MDRangePolicy<DeviceType, Kokkos::IndexType<int>, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, TagPairSNAPTransformUi> policy_transform_ui({0,0,0},{vector_length,snaKK.idxu_max,(chunk_size + vector_length - 1) / vector_length},{vector_length,4,1});
+      //TransformUi: un-"fold" ulisttot, zero ylist
+      {
+        // team_size_transform_ui is defined in `pair_snap_kokkos.h`
+        Snap3DRangePolicy<DeviceType, tile_size_transform_ui, TagPairSNAPTransformUi>
+            policy_transform_ui({0,0,0},{vector_length,snaKK.idxu_max,chunk_size_div},{vector_length,tile_size_transform_ui,1});
         Kokkos::parallel_for("TransformUi",policy_transform_ui,*this);
-
       }
 
       //Compute bispectrum in AoSoA data layout, transform Bi
       if (quadraticflag || eflag) {
+        // team_size_[compute_zi, compute_bi, transform_bi] are defined in `pair_snap_kokkos.h`
+
         //ComputeZi
-        int idxz_max = snaKK.idxz_max;
-        typename Kokkos::MDRangePolicy<DeviceType, Kokkos::IndexType<int>, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, TagPairSNAPComputeZi> policy_compute_zi({0,0,0},{vector_length,idxz_max,(chunk_size + vector_length - 1) / vector_length},{vector_length,4,1});
+        const int idxz_max = snaKK.idxz_max;
+        Snap3DRangePolicy<DeviceType, tile_size_compute_zi, TagPairSNAPComputeZi>
+            policy_compute_zi({0,0,0},{vector_length,idxz_max,chunk_size_div},{vector_length,tile_size_compute_zi,1});
         Kokkos::parallel_for("ComputeZi",policy_compute_zi,*this);
 
         //ComputeBi
-        int idxb_max = snaKK.idxb_max;
-        typename Kokkos::MDRangePolicy<DeviceType, Kokkos::IndexType<int>, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, TagPairSNAPComputeBi> policy_compute_bi({0,0,0},{vector_length,idxb_max,(chunk_size + vector_length - 1) / vector_length},{vector_length,4,1});
+        const int idxb_max = snaKK.idxb_max;
+        Snap3DRangePolicy<DeviceType, tile_size_compute_bi, TagPairSNAPComputeBi>
+            policy_compute_bi({0,0,0},{vector_length,idxb_max,chunk_size_div},{vector_length,tile_size_compute_bi,1});
         Kokkos::parallel_for("ComputeBi",policy_compute_bi,*this);
 
         //Transform data layout of blist out of AoSoA
-        //We need this b/c `blist` gets used in ComputeForce which doesn't
-        //take advantage of AoSoA (which at best would only be beneficial
-        //on the margins)
-        typename Kokkos::MDRangePolicy<DeviceType, Kokkos::IndexType<int>, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, TagPairSNAPTransformBi> policy_transform_bi({0,0,0},{vector_length,idxb_max,(chunk_size + vector_length - 1) / vector_length},{vector_length,4,1});
+        //We need this because `blist` gets used in ComputeForce which doesn't
+        //take advantage of AoSoA, which at best would only be beneficial on the margins
+        Snap3DRangePolicy<DeviceType, tile_size_transform_bi, TagPairSNAPTransformBi>
+            policy_transform_bi({0,0,0},{vector_length,idxb_max,chunk_size_div},{vector_length,tile_size_transform_bi,1});
         Kokkos::parallel_for("TransformBi",policy_transform_bi,*this);
       }
 
-      //ComputeYi in AoSoA data layout, transform to AoS for ComputeFusedDeidrj
       //Note zeroing `ylist` is fused into `TransformUi`.
       {
         //Compute beta = dE_i/dB_i for all i in list
         typename Kokkos::RangePolicy<DeviceType,TagPairSNAPBeta> policy_beta(0,chunk_size);
         Kokkos::parallel_for("ComputeBeta",policy_beta,*this);
-
-        //ComputeYi
         const int idxz_max = snaKK.idxz_max;
-        typename Kokkos::MDRangePolicy<DeviceType, Kokkos::IndexType<int>, Kokkos::Rank<3, Kokkos::Iterate::Left, Kokkos::Iterate::Left>, TagPairSNAPComputeYi> policy_compute_yi({0,0,0},{vector_length,idxz_max,(chunk_size + vector_length - 1) / vector_length},{vector_length,4,1});
-        Kokkos::parallel_for("ComputeYi",policy_compute_yi,*this);
-
+        if (quadraticflag || eflag) {
+          Snap3DRangePolicy<DeviceType, tile_size_compute_yi, TagPairSNAPComputeYiWithZlist>
+              policy_compute_yi({0,0,0},{vector_length,idxz_max,chunk_size_div},{vector_length,tile_size_compute_yi,1});
+          Kokkos::parallel_for("ComputeYiWithZlist",policy_compute_yi,*this);
+        } else {
+          Snap3DRangePolicy<DeviceType, tile_size_compute_yi, TagPairSNAPComputeYi>
+              policy_compute_yi({0,0,0},{vector_length,idxz_max,chunk_size_div},{vector_length,tile_size_compute_yi,1});
+          Kokkos::parallel_for("ComputeYi",policy_compute_yi,*this);
+        }
       }
 
       // Fused ComputeDuidrj, ComputeDeidrj
       {
-        // new AoSoA form
-
         // team_size_compute_fused_deidrj is defined in `pair_snap_kokkos.h`
-        constexpr int team_size = team_size_compute_fused_deidrj;
 
         // scratch size: 32 atoms * (twojmax+1) cached values * 2 for u, du, no double buffer
         const int tile_size = vector_length * (twojmax + 1);
-        typedef Kokkos::View< complex*,
-                              Kokkos::DefaultExecutionSpace::scratch_memory_space,
-                              Kokkos::MemoryTraits<Kokkos::Unmanaged> >
-                ScratchViewType;
-        int scratch_size = ScratchViewType::shmem_size(2 * team_size * tile_size);
+        const int scratch_size = scratch_size_helper<complex>(2 * team_size_compute_fused_deidrj * tile_size);
 
-        // total number of teams needed
-        int chunk_size_div = (chunk_size + vector_length - 1) / vector_length;
+        // total number of teams needed: (natoms / 32) * (max_neighs) * ("bend" locations)
+        const int n_teams = chunk_size_div * max_neighs * (twojmax + 1);
+        const int n_teams_div = (n_teams + team_size_compute_fused_deidrj - 1) / team_size_compute_fused_deidrj;
 
-        // (natoms / 32) * (max_neighs) * ("bend" locations)
-        int n_teams = chunk_size_div * max_neighs * (twojmax + 1);
-        int n_teams_div = (n_teams + team_size - 1) / team_size;
+        // x direction
+        SnapAoSoATeamPolicy<DeviceType, team_size_compute_fused_deidrj, TagPairSNAPComputeFusedDeidrj<0> > policy_fused_deidrj_x(n_teams_div,team_size_compute_fused_deidrj,vector_length);
+        policy_fused_deidrj_x = policy_fused_deidrj_x.set_scratch_size(0, Kokkos::PerTeam(scratch_size));
+        Kokkos::parallel_for("ComputeFusedDeidrj<0>",policy_fused_deidrj_x,*this);
 
-        typename Kokkos::TeamPolicy<DeviceType,TagPairSNAPComputeFusedDeidrj> policy_fused_deidrj(n_teams_div,team_size,vector_length);
-        policy_fused_deidrj = policy_fused_deidrj.set_scratch_size(0, Kokkos::PerTeam(scratch_size));
+        // y direction
+        SnapAoSoATeamPolicy<DeviceType, team_size_compute_fused_deidrj, TagPairSNAPComputeFusedDeidrj<1> > policy_fused_deidrj_y(n_teams_div,team_size_compute_fused_deidrj,vector_length);
+        policy_fused_deidrj_y = policy_fused_deidrj_y.set_scratch_size(0, Kokkos::PerTeam(scratch_size));
+        Kokkos::parallel_for("ComputeFusedDeidrj<1>",policy_fused_deidrj_y,*this);
 
-        for (int k = 0; k < 3; k++) {
-          snaKK.set_dir(k);
-          Kokkos::parallel_for("ComputeFusedDeidrj",policy_fused_deidrj,*this);
-        }
+        // z direction
+        SnapAoSoATeamPolicy<DeviceType, team_size_compute_fused_deidrj, TagPairSNAPComputeFusedDeidrj<2> > policy_fused_deidrj_z(n_teams_div,team_size_compute_fused_deidrj,vector_length);
+        policy_fused_deidrj_z = policy_fused_deidrj_z.set_scratch_size(0, Kokkos::PerTeam(scratch_size));
+        Kokkos::parallel_for("ComputeFusedDeidrj<2>",policy_fused_deidrj_z,*this);
 
       }
 
@@ -427,30 +420,21 @@ void PairSNAPKokkos<DeviceType, real_type, vector_length>::compute(int eflag_in,
 
     //ComputeForce
     {
-      int team_size = team_size_default;
       if (evflag) {
         if (neighflag == HALF) {
-          check_team_size_reduce<TagPairSNAPComputeForce<HALF,1> >(chunk_size,team_size);
-          typename Kokkos::TeamPolicy<DeviceType,TagPairSNAPComputeForce<HALF,1> > policy_force(chunk_size,team_size,vector_length);
-          Kokkos::parallel_reduce(policy_force
-            ,*this,ev_tmp);
+          typename Kokkos::RangePolicy<DeviceType,TagPairSNAPComputeForce<HALF,1> > policy_force(0,chunk_size);
+          Kokkos::parallel_reduce(policy_force, *this, ev_tmp);
         } else if (neighflag == HALFTHREAD) {
-          check_team_size_reduce<TagPairSNAPComputeForce<HALFTHREAD,1> >(chunk_size,team_size);
-          typename Kokkos::TeamPolicy<DeviceType,TagPairSNAPComputeForce<HALFTHREAD,1> > policy_force(chunk_size,team_size,vector_length);
-          Kokkos::parallel_reduce(policy_force
-            ,*this,ev_tmp);
+          typename Kokkos::RangePolicy<DeviceType,TagPairSNAPComputeForce<HALFTHREAD,1> > policy_force(0,chunk_size);
+          Kokkos::parallel_reduce(policy_force, *this, ev_tmp);
         }
       } else {
         if (neighflag == HALF) {
-          check_team_size_for<TagPairSNAPComputeForce<HALF,0> >(chunk_size,team_size);
-          typename Kokkos::TeamPolicy<DeviceType,TagPairSNAPComputeForce<HALF,0> > policy_force(chunk_size,team_size,vector_length);
-          Kokkos::parallel_for(policy_force
-            ,*this);
+          typename Kokkos::RangePolicy<DeviceType,TagPairSNAPComputeForce<HALF,0> > policy_force(0,chunk_size);
+          Kokkos::parallel_for(policy_force, *this);
         } else if (neighflag == HALFTHREAD) {
-          check_team_size_for<TagPairSNAPComputeForce<HALFTHREAD,0> >(chunk_size,team_size);
-          typename Kokkos::TeamPolicy<DeviceType,TagPairSNAPComputeForce<HALFTHREAD,0> > policy_force(chunk_size,team_size,vector_length);
-          Kokkos::parallel_for(policy_force
-            ,*this);
+          typename Kokkos::RangePolicy<DeviceType,TagPairSNAPComputeForce<HALFTHREAD,0> > policy_force(0,chunk_size);
+          Kokkos::parallel_for(policy_force, *this);
         }
       }
     }
@@ -805,6 +789,19 @@ void PairSNAPKokkos<DeviceType, real_type, vector_length>::operator() (TagPairSN
   my_sna.compute_yi(iatom_mod,jjz,iatom_div,d_beta_pack);
 }
 
+template<class DeviceType, typename real_type, int vector_length>
+KOKKOS_INLINE_FUNCTION
+void PairSNAPKokkos<DeviceType, real_type, vector_length>::operator() (TagPairSNAPComputeYiWithZlist,const int iatom_mod, const int jjz, const int iatom_div) const {
+  SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
+
+  const int iatom = iatom_mod + iatom_div * vector_length;
+  if (iatom >= chunk_size) return;
+
+  if (jjz >= my_sna.idxz_max) return;
+
+  my_sna.compute_yi_with_zlist(iatom_mod,jjz,iatom_div,d_beta_pack);
+}
+
 template<class DeviceType, typename real_type, int vector_length>
 KOKKOS_INLINE_FUNCTION
 void PairSNAPKokkos<DeviceType, real_type, vector_length>::operator() (TagPairSNAPComputeZi,const int iatom_mod, const int jjz, const int iatom_div) const {
@@ -853,8 +850,9 @@ void PairSNAPKokkos<DeviceType, real_type, vector_length>::operator() (TagPairSN
 }
 
 template<class DeviceType, typename real_type, int vector_length>
+template<int dir>
 KOKKOS_INLINE_FUNCTION
-void PairSNAPKokkos<DeviceType, real_type, vector_length>::operator() (TagPairSNAPComputeFusedDeidrj,const typename Kokkos::TeamPolicy<DeviceType,TagPairSNAPComputeFusedDeidrj>::member_type& team) const {
+void PairSNAPKokkos<DeviceType, real_type, vector_length>::operator() (TagPairSNAPComputeFusedDeidrj<dir>,const typename Kokkos::TeamPolicy<DeviceType,TagPairSNAPComputeFusedDeidrj<dir> >::member_type& team) const {
   SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
 
   // extract flattened atom_div / neighbor number / bend location
@@ -874,7 +872,7 @@ void PairSNAPKokkos<DeviceType, real_type, vector_length>::operator() (TagPairSN
     const int ninside = d_ninside(ii);
     if (jj >= ninside) return;
 
-    my_sna.compute_fused_deidrj(team, iatom_mod, jbend, jj, iatom_div);
+    my_sna.template compute_fused_deidrj<dir>(team, iatom_mod, jbend, jj, iatom_div);
 
   });
 
@@ -1145,20 +1143,19 @@ void PairSNAPKokkos<DeviceType, real_type, vector_length>::operator() (TagPairSN
 template<class DeviceType, typename real_type, int vector_length>
 template<int NEIGHFLAG, int EVFLAG>
 KOKKOS_INLINE_FUNCTION
-void PairSNAPKokkos<DeviceType, real_type, vector_length>::operator() (TagPairSNAPComputeForce<NEIGHFLAG,EVFLAG>,const typename Kokkos::TeamPolicy<DeviceType,TagPairSNAPComputeForce<NEIGHFLAG,EVFLAG> >::member_type& team, EV_FLOAT& ev) const {
+void PairSNAPKokkos<DeviceType, real_type, vector_length>::operator() (TagPairSNAPComputeForce<NEIGHFLAG,EVFLAG>, const int& ii, EV_FLOAT& ev) const {
 
   // The f array is duplicated for OpenMP, atomic for CUDA, and neither for Serial
-
   auto v_f = ScatterViewHelper<typename NeedDup<NEIGHFLAG,DeviceType>::value,decltype(dup_f),decltype(ndup_f)>::get(dup_f,ndup_f);
   auto a_f = v_f.template access<typename AtomicDup<NEIGHFLAG,DeviceType>::value>();
 
-  int ii = team.league_rank();
   const int i = d_ilist[ii + chunk_offset];
+
   SNAKokkos<DeviceType, real_type, vector_length> my_sna = snaKK;
+
   const int ninside = d_ninside(ii);
 
-  Kokkos::parallel_for (Kokkos::TeamThreadRange(team,ninside),
-      [&] (const int jj) {
+  for (int jj = 0; jj < ninside; jj++) {
     int j = my_sna.inside(ii,jj);
 
     F_FLOAT fij[3];
@@ -1166,28 +1163,23 @@ void PairSNAPKokkos<DeviceType, real_type, vector_length>::operator() (TagPairSN
     fij[1] = my_sna.dedr(ii,jj,1);
     fij[2] = my_sna.dedr(ii,jj,2);
 
-    Kokkos::single(Kokkos::PerThread(team), [&] () {
-      a_f(i,0) += fij[0];
-      a_f(i,1) += fij[1];
-      a_f(i,2) += fij[2];
-      a_f(j,0) -= fij[0];
-      a_f(j,1) -= fij[1];
-      a_f(j,2) -= fij[2];
-
-      // tally global and per-atom virial contribution
-
-      if (EVFLAG) {
-        if (vflag_either) {
-          v_tally_xyz<NEIGHFLAG>(ev,i,j,
-            fij[0],fij[1],fij[2],
-            -my_sna.rij(ii,jj,0),-my_sna.rij(ii,jj,1),
-            -my_sna.rij(ii,jj,2));
-        }
+    a_f(i,0) += fij[0];
+    a_f(i,1) += fij[1];
+    a_f(i,2) += fij[2];
+    a_f(j,0) -= fij[0];
+    a_f(j,1) -= fij[1];
+    a_f(j,2) -= fij[2];
+    // tally global and per-atom virial contribution
+    if (EVFLAG) {
+      if (vflag_either) {
+        v_tally_xyz<NEIGHFLAG>(ev,i,j,
+          fij[0],fij[1],fij[2],
+          -my_sna.rij(ii,jj,0),-my_sna.rij(ii,jj,1),
+          -my_sna.rij(ii,jj,2));
       }
+    }
 
-    });
-  });
-
+  }
   // tally energy contribution
 
   if (EVFLAG) {
@@ -1197,48 +1189,41 @@ void PairSNAPKokkos<DeviceType, real_type, vector_length>::operator() (TagPairSN
       const int ielem = d_map[itype];
       auto d_coeffi = Kokkos::subview(d_coeffelem, ielem, Kokkos::ALL);
 
-      Kokkos::single(Kokkos::PerTeam(team), [&] () {
+      // evdwl = energy of atom I, sum over coeffs_k * Bi_k
 
-        // evdwl = energy of atom I, sum over coeffs_k * Bi_k
+      auto evdwl = d_coeffi[0];
 
-        auto evdwl = d_coeffi[0];
+      // E = beta.B + 0.5*B^t.alpha.B
 
-        // E = beta.B + 0.5*B^t.alpha.B
+      const auto idxb_max = snaKK.idxb_max;
 
-        const auto idxb_max = snaKK.idxb_max;
+      // linear contributions
 
-        // linear contributions
+      for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
+        const auto idxb = icoeff % idxb_max;
+        const auto idx_chem = icoeff / idxb_max;
+        evdwl += d_coeffi[icoeff+1]*my_sna.blist(idxb,idx_chem,ii);
+      }
 
+      // quadratic contributions
+      if (quadraticflag) {
+        int k = ncoeff+1;
         for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
           const auto idxb = icoeff % idxb_max;
           const auto idx_chem = icoeff / idxb_max;
-          evdwl += d_coeffi[icoeff+1]*my_sna.blist(idxb,idx_chem,ii);
-        }
-
-        // quadratic contributions
-
-        if (quadraticflag) {
-          int k = ncoeff+1;
-          for (int icoeff = 0; icoeff < ncoeff; icoeff++) {
-            const auto idxb = icoeff % idxb_max;
-            const auto idx_chem = icoeff / idxb_max;
-            auto bveci = my_sna.blist(idxb,idx_chem,ii);
-
-            evdwl += 0.5*d_coeffi[k++]*bveci*bveci;
-            for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
-              auto jdxb = jcoeff % idxb_max;
-              auto jdx_chem = jcoeff / idxb_max;
-              auto bvecj = my_sna.blist(jdxb,jdx_chem,ii);
-
-              evdwl += d_coeffi[k++]*bveci*bvecj;
-            }
+          auto bveci = my_sna.blist(idxb,idx_chem,ii);
+          evdwl += 0.5*d_coeffi[k++]*bveci*bveci;
+          for (int jcoeff = icoeff+1; jcoeff < ncoeff; jcoeff++) {
+            auto jdxb = jcoeff % idxb_max;
+            auto jdx_chem = jcoeff / idxb_max;
+            auto bvecj = my_sna.blist(jdxb,jdx_chem,ii);
+            evdwl += d_coeffi[k++]*bveci*bvecj;
           }
         }
-
-        //ev_tally_full(i,2.0*evdwl,0.0,0.0,0.0,0.0,0.0);
-        if (eflag_global) ev.evdwl += evdwl;
-        if (eflag_atom) d_eatom[i] += evdwl;
-      });
+      }
+      //ev_tally_full(i,2.0*evdwl,0.0,0.0,0.0,0.0,0.0);
+      if (eflag_global) ev.evdwl += evdwl;
+      if (eflag_atom) d_eatom[i] += evdwl;
     }
   }
 }
@@ -1246,9 +1231,9 @@ void PairSNAPKokkos<DeviceType, real_type, vector_length>::operator() (TagPairSN
 template<class DeviceType, typename real_type, int vector_length>
 template<int NEIGHFLAG, int EVFLAG>
 KOKKOS_INLINE_FUNCTION
-void PairSNAPKokkos<DeviceType, real_type, vector_length>::operator() (TagPairSNAPComputeForce<NEIGHFLAG,EVFLAG>,const typename Kokkos::TeamPolicy<DeviceType,TagPairSNAPComputeForce<NEIGHFLAG,EVFLAG> >::member_type& team) const {
+void PairSNAPKokkos<DeviceType, real_type, vector_length>::operator() (TagPairSNAPComputeForce<NEIGHFLAG,EVFLAG>,const int& ii) const {
   EV_FLOAT ev;
-  this->template operator()<NEIGHFLAG,EVFLAG>(TagPairSNAPComputeForce<NEIGHFLAG,EVFLAG>(), team, ev);
+  this->template operator()<NEIGHFLAG,EVFLAG>(TagPairSNAPComputeForce<NEIGHFLAG,EVFLAG>(), ii, ev);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -1338,6 +1323,15 @@ void PairSNAPKokkos<DeviceType, real_type, vector_length>::check_team_size_reduc
     team_size = team_size_max/vector_length;
 }
 
+template<class DeviceType, typename real_type, int vector_length>
+template<typename scratch_type>
+int PairSNAPKokkos<DeviceType, real_type, vector_length>::scratch_size_helper(int values_per_team) {
+  typedef Kokkos::View<scratch_type*, Kokkos::DefaultExecutionSpace::scratch_memory_space, Kokkos::MemoryTraits<Kokkos::Unmanaged> > ScratchViewType;
+
+  return ScratchViewType::shmem_size(values_per_team);
+}
+
+
 
 /* ----------------------------------------------------------------------
    routines used by template reference classes
diff --git a/src/KOKKOS/pair_sw_kokkos.cpp b/src/KOKKOS/pair_sw_kokkos.cpp
index 5d629dc42a..2fb90b7aec 100644
--- a/src/KOKKOS/pair_sw_kokkos.cpp
+++ b/src/KOKKOS/pair_sw_kokkos.cpp
@@ -289,7 +289,7 @@ void PairSWKokkos<DeviceType>::operator()(TagPairSWComputeHalf<NEIGHFLAG,EVFLAG>
     const X_FLOAT delz = ztmp - x(j,2);
     const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
 
-    const int ijparam = d_elem2param(itype,jtype,jtype);
+    const int ijparam = d_elem3param(itype,jtype,jtype);
     if (rsq >= d_params[ijparam].cutsq) continue;
 
     twobody(d_params[ijparam],rsq,fpair,eflag,evdwl);
@@ -313,7 +313,7 @@ void PairSWKokkos<DeviceType>::operator()(TagPairSWComputeHalf<NEIGHFLAG,EVFLAG>
     int j = d_neighbors_short(i,jj);
     j &= NEIGHMASK;
     const int jtype = d_map[type[j]];
-    const int ijparam = d_elem2param(itype,jtype,jtype);
+    const int ijparam = d_elem3param(itype,jtype,jtype);
     delr1[0] = x(j,0) - xtmp;
     delr1[1] = x(j,1) - ytmp;
     delr1[2] = x(j,2) - ztmp;
@@ -328,8 +328,8 @@ void PairSWKokkos<DeviceType>::operator()(TagPairSWComputeHalf<NEIGHFLAG,EVFLAG>
       int k = d_neighbors_short(i,kk);
       k &= NEIGHMASK;
       const int ktype = d_map[type[k]];
-      const int ikparam = d_elem2param(itype,ktype,ktype);
-      const int ijkparam = d_elem2param(itype,jtype,ktype);
+      const int ikparam = d_elem3param(itype,ktype,ktype);
+      const int ijkparam = d_elem3param(itype,jtype,ktype);
 
       delr2[0] = x(k,0) - xtmp;
       delr2[1] = x(k,1) - ytmp;
@@ -412,7 +412,7 @@ void PairSWKokkos<DeviceType>::operator()(TagPairSWComputeFullA<NEIGHFLAG,EVFLAG
     const X_FLOAT delz = ztmp - x(j,2);
     const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
 
-    const int ijparam = d_elem2param(itype,jtype,jtype);
+    const int ijparam = d_elem3param(itype,jtype,jtype);
 
     if (rsq >= d_params[ijparam].cutsq) continue;
 
@@ -434,7 +434,7 @@ void PairSWKokkos<DeviceType>::operator()(TagPairSWComputeFullA<NEIGHFLAG,EVFLAG
     int j = d_neighbors_short(i,jj);
     j &= NEIGHMASK;
     const int jtype = d_map[type[j]];
-    const int ijparam = d_elem2param(itype,jtype,jtype);
+    const int ijparam = d_elem3param(itype,jtype,jtype);
     delr1[0] = x(j,0) - xtmp;
     delr1[1] = x(j,1) - ytmp;
     delr1[2] = x(j,2) - ztmp;
@@ -446,8 +446,8 @@ void PairSWKokkos<DeviceType>::operator()(TagPairSWComputeFullA<NEIGHFLAG,EVFLAG
       int k = d_neighbors_short(i,kk);
       k &= NEIGHMASK;
       const int ktype = d_map[type[k]];
-      const int ikparam = d_elem2param(itype,ktype,ktype);
-      const int ijkparam = d_elem2param(itype,jtype,ktype);
+      const int ikparam = d_elem3param(itype,ktype,ktype);
+      const int ijkparam = d_elem3param(itype,jtype,ktype);
 
       delr2[0] = x(k,0) - xtmp;
       delr2[1] = x(k,1) - ytmp;
@@ -511,7 +511,7 @@ void PairSWKokkos<DeviceType>::operator()(TagPairSWComputeFullB<NEIGHFLAG,EVFLAG
     j &= NEIGHMASK;
     if (j >= nlocal) continue;
     const int jtype = d_map[type[j]];
-    const int jiparam = d_elem2param(jtype,itype,itype);
+    const int jiparam = d_elem3param(jtype,itype,itype);
     const X_FLOAT xtmpj = x(j,0);
     const X_FLOAT ytmpj = x(j,1);
     const X_FLOAT ztmpj = x(j,2);
@@ -530,8 +530,8 @@ void PairSWKokkos<DeviceType>::operator()(TagPairSWComputeFullB<NEIGHFLAG,EVFLAG
       k &= NEIGHMASK;
       if (k == i) continue;
       const int ktype = d_map[type[k]];
-      const int jkparam = d_elem2param(jtype,ktype,ktype);
-      const int jikparam = d_elem2param(jtype,itype,ktype);
+      const int jkparam = d_elem3param(jtype,ktype,ktype);
+      const int jikparam = d_elem3param(jtype,itype,ktype);
 
       delr2[0] = x(k,0) - xtmpj;
       delr2[1] = x(k,1) - ytmpj;
@@ -635,10 +635,10 @@ void PairSWKokkos<DeviceType>::setup_params()
 {
   PairSW::setup_params();
 
-  // sync elem2param and params
+  // sync elem3param and params
 
-  tdual_int_3d k_elem2param = tdual_int_3d("pair:elem2param",nelements,nelements,nelements);
-  t_host_int_3d h_elem2param = k_elem2param.h_view;
+  tdual_int_3d k_elem3param = tdual_int_3d("pair:elem3param",nelements,nelements,nelements);
+  t_host_int_3d h_elem3param = k_elem3param.h_view;
 
   tdual_param_1d k_params = tdual_param_1d("pair:params",nparams);
   t_host_param_1d h_params = k_params.h_view;
@@ -646,17 +646,17 @@ void PairSWKokkos<DeviceType>::setup_params()
   for (int i = 0; i < nelements; i++)
     for (int j = 0; j < nelements; j++)
       for (int k = 0; k < nelements; k++)
-        h_elem2param(i,j,k) = elem2param[i][j][k];
+        h_elem3param(i,j,k) = elem3param[i][j][k];
 
   for (int m = 0; m < nparams; m++)
     h_params[m] = params[m];
 
-  k_elem2param.template modify<LMPHostType>();
-  k_elem2param.template sync<DeviceType>();
+  k_elem3param.template modify<LMPHostType>();
+  k_elem3param.template sync<DeviceType>();
   k_params.template modify<LMPHostType>();
   k_params.template sync<DeviceType>();
 
-  d_elem2param = k_elem2param.template view<DeviceType>();
+  d_elem3param = k_elem3param.template view<DeviceType>();
   d_params = k_params.template view<DeviceType>();
 }
 
diff --git a/src/KOKKOS/pair_sw_kokkos.h b/src/KOKKOS/pair_sw_kokkos.h
index 31b7f3301d..b9f4559bc2 100644
--- a/src/KOKKOS/pair_sw_kokkos.h
+++ b/src/KOKKOS/pair_sw_kokkos.h
@@ -102,7 +102,7 @@ class PairSWKokkos : public PairSW {
   typedef typename tdual_int_3d::t_dev_const_randomread t_int_3d_randomread;
   typedef typename tdual_int_3d::t_host t_host_int_3d;
 
-  t_int_3d_randomread d_elem2param;
+  t_int_3d_randomread d_elem3param;
   typename AT::t_int_1d_randomread d_map;
 
   typedef Kokkos::DualView<Param*,DeviceType> tdual_param_1d;
diff --git a/src/KOKKOS/pair_table_rx_kokkos.cpp b/src/KOKKOS/pair_table_rx_kokkos.cpp
index c3e23b6e5e..41b0343443 100644
--- a/src/KOKKOS/pair_table_rx_kokkos.cpp
+++ b/src/KOKKOS/pair_table_rx_kokkos.cpp
@@ -1040,25 +1040,19 @@ void PairTableRXKokkos<DeviceType>::coeff(int narg, char **arg)
 
   nspecies = atom->nspecies_dpd;
   if (nspecies==0) error->all(FLERR,"There are no rx species specified.");
-  int n;
-  n = strlen(arg[4]) + 1;
-  site1 = new char[n];
-  strcpy(site1,arg[4]);
+  site1 = utils::strdup(arg[4]);
 
   int ispecies;
-  for (ispecies = 0; ispecies < nspecies; ispecies++) {
+  for (ispecies = 0; ispecies < nspecies; ispecies++)
     if (strcmp(site1,&atom->dname[ispecies][0]) == 0) break;
-  }
+
   if (ispecies == nspecies && strcmp(site1,"1fluid") != 0)
     error->all(FLERR,"Site1 name not recognized in pair coefficients");
 
-  n = strlen(arg[5]) + 1;
-  site2 = new char[n];
-  strcpy(site2,arg[5]);
-
-  for (ispecies = 0; ispecies < nspecies; ispecies++) {
+  site2 = utils::strdup(arg[5]);
+  for (ispecies = 0; ispecies < nspecies; ispecies++)
     if (strcmp(site2,&atom->dname[ispecies][0]) == 0) break;
-  }
+
   if (ispecies == nspecies && strcmp(site2,"1fluid") != 0)
     error->all(FLERR,"Site2 name not recognized in pair coefficients");
 
diff --git a/src/KOKKOS/pair_tersoff_kokkos.cpp b/src/KOKKOS/pair_tersoff_kokkos.cpp
index 41a32a61e3..72a79c0b49 100644
--- a/src/KOKKOS/pair_tersoff_kokkos.cpp
+++ b/src/KOKKOS/pair_tersoff_kokkos.cpp
@@ -125,7 +125,7 @@ void PairTersoffKokkos<DeviceType>::setup_params()
   for (i = 1; i <= n; i++)
     for (j = 1; j <= n; j++)
       for (k = 1; k <= n; k++) {
-        m = elem2param[map[i]][map[j]][map[k]];
+        m = elem3param[map[i]][map[j]][map[k]];
         k_params.h_view(i,j,k).powerm = params[m].powerm;
         k_params.h_view(i,j,k).gamma = params[m].gamma;
         k_params.h_view(i,j,k).lam3 = params[m].lam3;
diff --git a/src/KOKKOS/pair_tersoff_mod_kokkos.cpp b/src/KOKKOS/pair_tersoff_mod_kokkos.cpp
index bd8e4d7528..c8431abc4b 100644
--- a/src/KOKKOS/pair_tersoff_mod_kokkos.cpp
+++ b/src/KOKKOS/pair_tersoff_mod_kokkos.cpp
@@ -124,7 +124,7 @@ void PairTersoffMODKokkos<DeviceType>::setup_params()
   for (i = 1; i <= n; i++)
     for (j = 1; j <= n; j++)
       for (k = 1; k <= n; k++) {
-        m = elem2param[map[i]][map[j]][map[k]];
+        m = elem3param[map[i]][map[j]][map[k]];
         k_params.h_view(i,j,k).powerm = params[m].powerm;
         k_params.h_view(i,j,k).lam3 = params[m].lam3;
         k_params.h_view(i,j,k).h = params[m].h;
diff --git a/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp b/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp
index 5e201dbc1c..3c362ad340 100644
--- a/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp
+++ b/src/KOKKOS/pair_tersoff_zbl_kokkos.cpp
@@ -135,7 +135,7 @@ void PairTersoffZBLKokkos<DeviceType>::setup_params()
   for (i = 1; i <= n; i++)
     for (j = 1; j <= n; j++)
       for (k = 1; k <= n; k++) {
-        m = elem2param[map[i]][map[j]][map[k]];
+        m = elem3param[map[i]][map[j]][map[k]];
         k_params.h_view(i,j,k).powerm = params[m].powerm;
         k_params.h_view(i,j,k).gamma = params[m].gamma;
         k_params.h_view(i,j,k).lam3 = params[m].lam3;
diff --git a/src/KOKKOS/pair_vashishta_kokkos.cpp b/src/KOKKOS/pair_vashishta_kokkos.cpp
index 4b7b50afe9..71f3215931 100644
--- a/src/KOKKOS/pair_vashishta_kokkos.cpp
+++ b/src/KOKKOS/pair_vashishta_kokkos.cpp
@@ -208,7 +208,7 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeShortNei
       int j = d_neighbors(i,jj);
       j &= NEIGHMASK;
       const int jtype = d_map[type[j]];
-      const int ijparam = d_elem2param(itype,jtype,jtype);
+      const int ijparam = d_elem3param(itype,jtype,jtype);
 
       const X_FLOAT delx = xtmp - x(j,0);
       const X_FLOAT dely = ytmp - x(j,1);
@@ -279,7 +279,7 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeHalf<NEI
     const X_FLOAT delz = ztmp - x(j,2);
     const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
 
-    const int ijparam = d_elem2param(itype,jtype,jtype);
+    const int ijparam = d_elem3param(itype,jtype,jtype);
 
     twobody(d_params[ijparam],rsq,fpair,eflag,evdwl);
 
@@ -302,7 +302,7 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeHalf<NEI
     int j = d_neighbors_short_3body(i,jj);
     j &= NEIGHMASK;
     const int jtype = d_map[type[j]];
-    const int ijparam = d_elem2param(itype,jtype,jtype);
+    const int ijparam = d_elem3param(itype,jtype,jtype);
     delr1[0] = x(j,0) - xtmp;
     delr1[1] = x(j,1) - ytmp;
     delr1[2] = x(j,2) - ztmp;
@@ -316,8 +316,8 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeHalf<NEI
       int k = d_neighbors_short_3body(i,kk);
       k &= NEIGHMASK;
       const int ktype = d_map[type[k]];
-      const int ikparam = d_elem2param(itype,ktype,ktype);
-      const int ijkparam = d_elem2param(itype,jtype,ktype);
+      const int ikparam = d_elem3param(itype,ktype,ktype);
+      const int ijkparam = d_elem3param(itype,jtype,ktype);
 
       delr2[0] = x(k,0) - xtmp;
       delr2[1] = x(k,1) - ytmp;
@@ -398,7 +398,7 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeFullA<NE
     const X_FLOAT delz = ztmp - x(j,2);
     const F_FLOAT rsq = delx*delx + dely*dely + delz*delz;
 
-    const int ijparam = d_elem2param(itype,jtype,jtype);
+    const int ijparam = d_elem3param(itype,jtype,jtype);
 
     twobody(d_params[ijparam],rsq,fpair,eflag,evdwl);
 
@@ -418,7 +418,7 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeFullA<NE
     int j = d_neighbors_short_3body(i,jj);
     j &= NEIGHMASK;
     const int jtype = d_map[type[j]];
-    const int ijparam = d_elem2param(itype,jtype,jtype);
+    const int ijparam = d_elem3param(itype,jtype,jtype);
     delr1[0] = x(j,0) - xtmp;
     delr1[1] = x(j,1) - ytmp;
     delr1[2] = x(j,2) - ztmp;
@@ -428,8 +428,8 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeFullA<NE
       int k = d_neighbors_short_3body(i,kk);
       k &= NEIGHMASK;
       const int ktype = d_map[type[k]];
-      const int ikparam = d_elem2param(itype,ktype,ktype);
-      const int ijkparam = d_elem2param(itype,jtype,ktype);
+      const int ikparam = d_elem3param(itype,ktype,ktype);
+      const int ijkparam = d_elem3param(itype,jtype,ktype);
 
       delr2[0] = x(k,0) - xtmp;
       delr2[1] = x(k,1) - ytmp;
@@ -491,7 +491,7 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeFullB<NE
     j &= NEIGHMASK;
     if (j >= nlocal) continue;
     const int jtype = d_map[type[j]];
-    const int jiparam = d_elem2param(jtype,itype,itype);
+    const int jiparam = d_elem3param(jtype,itype,itype);
     const X_FLOAT xtmpj = x(j,0);
     const X_FLOAT ytmpj = x(j,1);
     const X_FLOAT ztmpj = x(j,2);
@@ -508,8 +508,8 @@ void PairVashishtaKokkos<DeviceType>::operator()(TagPairVashishtaComputeFullB<NE
       k &= NEIGHMASK;
       if (k == i) continue;
       const int ktype = d_map[type[k]];
-      const int jkparam = d_elem2param(jtype,ktype,ktype);
-      const int jikparam = d_elem2param(jtype,itype,ktype);
+      const int jkparam = d_elem3param(jtype,ktype,ktype);
+      const int jikparam = d_elem3param(jtype,itype,ktype);
 
       delr2[0] = x(k,0) - xtmpj;
       delr2[1] = x(k,1) - ytmpj;
@@ -611,10 +611,10 @@ void PairVashishtaKokkos<DeviceType>::setup_params()
 {
   PairVashishta::setup_params();
 
-  // sync elem2param and params
+  // sync elem3param and params
 
-  tdual_int_3d k_elem2param = tdual_int_3d("pair:elem2param",nelements,nelements,nelements);
-  t_host_int_3d h_elem2param = k_elem2param.h_view;
+  tdual_int_3d k_elem3param = tdual_int_3d("pair:elem3param",nelements,nelements,nelements);
+  t_host_int_3d h_elem3param = k_elem3param.h_view;
 
   tdual_param_1d k_params = tdual_param_1d("pair:params",nparams);
   t_host_param_1d h_params = k_params.h_view;
@@ -622,17 +622,17 @@ void PairVashishtaKokkos<DeviceType>::setup_params()
   for (int i = 0; i < nelements; i++)
     for (int j = 0; j < nelements; j++)
       for (int k = 0; k < nelements; k++)
-        h_elem2param(i,j,k) = elem2param[i][j][k];
+        h_elem3param(i,j,k) = elem3param[i][j][k];
 
   for (int m = 0; m < nparams; m++)
     h_params[m] = params[m];
 
-  k_elem2param.template modify<LMPHostType>();
-  k_elem2param.template sync<DeviceType>();
+  k_elem3param.template modify<LMPHostType>();
+  k_elem3param.template sync<DeviceType>();
   k_params.template modify<LMPHostType>();
   k_params.template sync<DeviceType>();
 
-  d_elem2param = k_elem2param.template view<DeviceType>();
+  d_elem3param = k_elem3param.template view<DeviceType>();
   d_params = k_params.template view<DeviceType>();
 }
 
diff --git a/src/KOKKOS/pair_vashishta_kokkos.h b/src/KOKKOS/pair_vashishta_kokkos.h
index 14dcf755df..aa8543e751 100644
--- a/src/KOKKOS/pair_vashishta_kokkos.h
+++ b/src/KOKKOS/pair_vashishta_kokkos.h
@@ -102,7 +102,7 @@ class PairVashishtaKokkos : public PairVashishta {
   typedef typename tdual_int_3d::t_dev_const_randomread t_int_3d_randomread;
   typedef typename tdual_int_3d::t_host t_host_int_3d;
 
-  t_int_3d_randomread d_elem2param;
+  t_int_3d_randomread d_elem3param;
   typename AT::t_int_1d_randomread d_map;
 
   typedef Kokkos::DualView<Param*,DeviceType> tdual_param_1d;
diff --git a/src/KOKKOS/pair_yukawa_kokkos.cpp b/src/KOKKOS/pair_yukawa_kokkos.cpp
index 39e604c9aa..123b0a2d84 100644
--- a/src/KOKKOS/pair_yukawa_kokkos.cpp
+++ b/src/KOKKOS/pair_yukawa_kokkos.cpp
@@ -107,7 +107,7 @@ void PairYukawaKokkos<DeviceType>::init_style()
 
   // error if rRESPA with inner levels
 
-  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
     int respa = 0;
     if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
     if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
diff --git a/src/KOKKOS/pair_zbl_kokkos.cpp b/src/KOKKOS/pair_zbl_kokkos.cpp
index a530b66ee0..954c2edf26 100644
--- a/src/KOKKOS/pair_zbl_kokkos.cpp
+++ b/src/KOKKOS/pair_zbl_kokkos.cpp
@@ -81,7 +81,7 @@ void PairZBLKokkos<DeviceType>::init_style()
 
   // error if rRESPA with inner levels
 
-  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
     int respa = 0;
     if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
     if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
diff --git a/src/KOKKOS/sna_kokkos.h b/src/KOKKOS/sna_kokkos.h
index f183acdb57..33ef37ca98 100644
--- a/src/KOKKOS/sna_kokkos.h
+++ b/src/KOKKOS/sna_kokkos.h
@@ -125,6 +125,9 @@ inline
   void compute_yi(int,int,int,
    const Kokkos::View<real_type***, Kokkos::LayoutLeft, DeviceType> &beta_pack); // ForceSNAP
   KOKKOS_INLINE_FUNCTION
+  void compute_yi_with_zlist(int,int,int,
+   const Kokkos::View<real_type***, Kokkos::LayoutLeft, DeviceType> &beta_pack); // ForceSNAP
+  KOKKOS_INLINE_FUNCTION
   void compute_bi(const int&, const int&, const int&);    // ForceSNAP
 
   // functions for bispectrum coefficients, CPU only
@@ -141,6 +144,7 @@ inline
   void compute_bi_cpu(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, int);    // ForceSNAP
 
   // functions for derivatives, GPU only
+  template<int dir>
   KOKKOS_INLINE_FUNCTION
   void compute_fused_deidrj(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, const int, const int, const int, const int); //ForceSNAP
 
@@ -164,10 +168,6 @@ inline
   static KOKKOS_FORCEINLINE_FUNCTION
   void sincos_wrapper(float x, float* sin_, float *cos_) { sincosf(x, sin_, cos_); }
 
-  // Set the direction for split ComputeDuidrj
-  KOKKOS_INLINE_FUNCTION
-  void set_dir(int);
-
 #ifdef TIMING_INFO
   double* timers;
   timespec starttime, endtime;
@@ -298,9 +298,6 @@ inline
 
   int bzero_flag; // 1 if bzero subtracted from barray
   Kokkos::View<real_type*, DeviceType> bzero; // array of B values for isolated atoms
-
-  // for per-direction dulist calculation, specify the direction.
-  int dir;
 };
 
 }
diff --git a/src/KOKKOS/sna_kokkos_impl.h b/src/KOKKOS/sna_kokkos_impl.h
index cd560d2665..2b55f97c30 100644
--- a/src/KOKKOS/sna_kokkos_impl.h
+++ b/src/KOKKOS/sna_kokkos_impl.h
@@ -880,12 +880,66 @@ void SNAKokkos<DeviceType, real_type, vector_length>::compute_yi(int iatom_mod,
   } // end loop over elem1
 }
 
+/* ----------------------------------------------------------------------
+   compute Yi from Ui without storing Zi, looping over zlist indices.
+   AoSoA data layout to take advantage of coalescing, avoiding warp
+   divergence. GPU version.
+------------------------------------------------------------------------- */
+
+template<class DeviceType, typename real_type, int vector_length>
+KOKKOS_INLINE_FUNCTION
+void SNAKokkos<DeviceType, real_type, vector_length>::compute_yi_with_zlist(int iatom_mod, int jjz, int iatom_div,
+ const Kokkos::View<real_type***, Kokkos::LayoutLeft, DeviceType> &beta_pack)
+{
+  real_type betaj;
+  const int j1 = idxz(jjz, 0);
+  const int j2 = idxz(jjz, 1);
+  const int j = idxz(jjz, 2);
+  const int jju_half = idxz(jjz, 9);
+  int idouble = 0;
+  for (int elem1 = 0; elem1 < nelements; elem1++) {
+    for (int elem2 = 0; elem2 < nelements; elem2++) {
+      auto ztmp = zlist_pack(iatom_mod,jjz,idouble,iatom_div);
+      // apply to z(j1,j2,j,ma,mb) to unique element of y(j)
+      // find right y_list[jju] and beta(iatom,jjb) entries
+      // multiply and divide by j+1 factors
+      // account for multiplicity of 1, 2, or 3
+      // pick out right beta value
+      for (int elem3 = 0; elem3 < nelements; elem3++) {
+        if (j >= j1) {
+          const int jjb = idxb_block(j1, j2, j);
+          const auto itriple = ((elem1 * nelements + elem2) * nelements + elem3) * idxb_max + jjb;
+          if (j1 == j) {
+            if (j2 == j) betaj = 3 * beta_pack(iatom_mod, itriple, iatom_div);
+            else betaj = 2 * beta_pack(iatom_mod, itriple, iatom_div);
+          } else betaj = beta_pack(iatom_mod, itriple, iatom_div);
+        } else if (j >= j2) {
+          const int jjb = idxb_block(j, j2, j1);
+          const auto itriple = ((elem3 * nelements + elem2) * nelements + elem1) * idxb_max + jjb;
+          if (j2 == j) betaj = 2 * beta_pack(iatom_mod, itriple, iatom_div);
+          else betaj = beta_pack(iatom_mod, itriple, iatom_div);
+        } else {
+          const int jjb = idxb_block(j2, j, j1);
+          const auto itriple = ((elem2 * nelements + elem3) * nelements + elem1) * idxb_max + jjb;
+          betaj = beta_pack(iatom_mod, itriple, iatom_div);
+        }
+        if (!bnorm_flag && j1 > j)
+          betaj *= (j1 + 1) / (j + 1.0);
+        Kokkos::atomic_add(&(ylist_pack_re(iatom_mod, jju_half, elem3, iatom_div)), betaj*ztmp.re);
+        Kokkos::atomic_add(&(ylist_pack_im(iatom_mod, jju_half, elem3, iatom_div)), betaj*ztmp.im);
+      } // end loop over elem3
+      idouble++;
+    } // end loop over elem2
+  } // end loop over elem1
+}
+
 /* ----------------------------------------------------------------------
    Fused calculation of the derivative of Ui w.r.t. atom j
    and accumulation into dEidRj. GPU only.
 ------------------------------------------------------------------------- */
 
 template<class DeviceType, typename real_type, int vector_length>
+template<int dir>
 KOKKOS_INLINE_FUNCTION
 void SNAKokkos<DeviceType, real_type, vector_length>::compute_fused_deidrj(const typename Kokkos::TeamPolicy<DeviceType>::member_type& team, const int iatom_mod, const int j_bend, const int jnbor, const int iatom_div)
 {
@@ -2160,15 +2214,6 @@ void SNAKokkos<DeviceType, real_type, vector_length>::compute_s_dsfac(const real
   } else { sfac = zero; dsfac = zero; }
 }
 
-/* ---------------------------------------------------------------------- */
-
-// set direction of batched Duidrj
-template<class DeviceType, typename real_type, int vector_length>
-KOKKOS_FORCEINLINE_FUNCTION
-void SNAKokkos<DeviceType, real_type, vector_length>::set_dir(int dir_) {
-  dir = dir_;
-}
-
 /* ----------------------------------------------------------------------
    memory usage of arrays
 ------------------------------------------------------------------------- */
diff --git a/src/KSPACE/pair_buck_coul_long.cpp b/src/KSPACE/pair_buck_coul_long.cpp
index 4a0b8a3a15..20202a8de2 100644
--- a/src/KSPACE/pair_buck_coul_long.cpp
+++ b/src/KSPACE/pair_buck_coul_long.cpp
@@ -558,5 +558,8 @@ void *PairBuckCoulLong::extract(const char *str, int &dim)
 {
   dim = 0;
   if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul;
+  dim = 2;
+  if (strcmp(str,"a") == 0) return (void *) a;
+  if (strcmp(str,"c") == 0) return (void *) c;
   return nullptr;
 }
diff --git a/src/KSPACE/pair_buck_coul_msm.cpp b/src/KSPACE/pair_buck_coul_msm.cpp
index 4c423a8afd..c7d237b161 100644
--- a/src/KSPACE/pair_buck_coul_msm.cpp
+++ b/src/KSPACE/pair_buck_coul_msm.cpp
@@ -246,5 +246,9 @@ void *PairBuckCoulMSM::extract(const char *str, int &dim)
 {
   dim = 0;
   if (strcmp(str,"cut_coul") == 0) return (void *) &cut_coul;
+  dim = 2;
+  if (strcmp(str,"a") == 0) return (void *) a;
+  if (strcmp(str,"c") == 0) return (void *) c;
+
   return nullptr;
 }
diff --git a/src/KSPACE/pair_buck_long_coul_long.cpp b/src/KSPACE/pair_buck_long_coul_long.cpp
index c2c46f359b..f392179152 100644
--- a/src/KSPACE/pair_buck_long_coul_long.cpp
+++ b/src/KSPACE/pair_buck_long_coul_long.cpp
@@ -248,7 +248,7 @@ void PairBuckLongCoulLong::init_style()
 
   // set rRESPA cutoffs
 
-  if (strstr(update->integrate_style,"respa") &&
+  if (utils::strmatch(update->integrate_style,"^respa") &&
       ((Respa *) update->integrate)->level_inner >= 0)
     cut_respa = ((Respa *) update->integrate)->cutoff;
   else cut_respa = nullptr;
@@ -264,7 +264,7 @@ void PairBuckLongCoulLong::init_style()
     int irequest;
     int respa = 0;
 
-    if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+    if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
       if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
       if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
     }
diff --git a/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp b/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp
index 459eac1687..ea48f0676f 100644
--- a/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp
+++ b/src/KSPACE/pair_lj_charmmfsw_coul_long.cpp
@@ -740,7 +740,7 @@ void PairLJCharmmfswCoulLong::init_style()
   int irequest;
 
   int respa = 0;
-  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
     if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
     if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
   }
@@ -779,7 +779,7 @@ void PairLJCharmmfswCoulLong::init_style()
 
   // set & error check interior rRESPA cutoffs
 
-  if (strstr(update->integrate_style,"respa") &&
+  if (utils::strmatch(update->integrate_style,"^respa") &&
       ((Respa *) update->integrate)->level_inner >= 0) {
     cut_respa = ((Respa *) update->integrate)->cutoff;
     if (MIN(cut_lj,cut_coul) < cut_respa[3])
diff --git a/src/KSPACE/pair_lj_cut_coul_long.cpp b/src/KSPACE/pair_lj_cut_coul_long.cpp
index fcb39b8c6e..5d04fd1cfb 100644
--- a/src/KSPACE/pair_lj_cut_coul_long.cpp
+++ b/src/KSPACE/pair_lj_cut_coul_long.cpp
@@ -17,21 +17,21 @@
 
 #include "pair_lj_cut_coul_long.h"
 
-#include <cmath>
-#include <cstring>
 #include "atom.h"
 #include "comm.h"
+#include "error.h"
 #include "force.h"
 #include "kspace.h"
-#include "update.h"
-#include "respa.h"
-#include "neighbor.h"
-#include "neigh_list.h"
-#include "neigh_request.h"
 #include "math_const.h"
 #include "memory.h"
-#include "error.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "neighbor.h"
+#include "respa.h"
+#include "update.h"
 
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
diff --git a/src/KSPACE/pair_lj_long_coul_long.cpp b/src/KSPACE/pair_lj_long_coul_long.cpp
index 2b34cf7f1b..da3b3c19e0 100644
--- a/src/KSPACE/pair_lj_long_coul_long.cpp
+++ b/src/KSPACE/pair_lj_long_coul_long.cpp
@@ -242,7 +242,7 @@ void PairLJLongCoulLong::init_style()
 
   // set rRESPA cutoffs
 
-  if (strstr(update->integrate_style,"respa") &&
+  if (utils::strmatch(update->integrate_style,"^respa") &&
       ((Respa *) update->integrate)->level_inner >= 0)
     cut_respa = ((Respa *) update->integrate)->cutoff;
   else cut_respa = nullptr;
@@ -258,7 +258,7 @@ void PairLJLongCoulLong::init_style()
     int irequest;
     int respa = 0;
 
-    if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+    if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
       if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
       if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
     }
diff --git a/src/LATTE/fix_latte.cpp b/src/LATTE/fix_latte.cpp
index ababe2f185..81d7cb3201 100644
--- a/src/LATTE/fix_latte.cpp
+++ b/src/LATTE/fix_latte.cpp
@@ -84,10 +84,7 @@ FixLatte::FixLatte(LAMMPS *lmp, int narg, char **arg) :
     error->all(FLERR,"Fix latte does not yet support a LAMMPS calculation "
                "of a Coulomb potential");
 
-    int n = strlen(arg[3]) + 1;
-    id_pe = new char[n];
-    strcpy(id_pe,arg[3]);
-
+    id_pe = utils::strdup(arg[3]);
     int ipe = modify->find_compute(id_pe);
     if (ipe < 0) error->all(FLERR,"Could not find fix latte compute ID");
     if (modify->compute[ipe]->peatomflag == 0)
diff --git a/src/MAKE/Makefile.mpi b/src/MAKE/Makefile.mpi
index db134de68a..9776b0153e 100644
--- a/src/MAKE/Makefile.mpi
+++ b/src/MAKE/Makefile.mpi
@@ -13,12 +13,12 @@ DEPFLAGS =	-M
 
 LINK =		mpicxx
 LINKFLAGS =	-g -O3
-LIB = 
+LIB =
 SIZE =		size
 
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SHLIBFLAGS =	-shared
+SHLIBFLAGS =	-shared -rdynamic
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings, all OPTIONAL
diff --git a/src/MAKE/Makefile.serial b/src/MAKE/Makefile.serial
index a0b2959c4b..0f5952f317 100644
--- a/src/MAKE/Makefile.serial
+++ b/src/MAKE/Makefile.serial
@@ -13,12 +13,12 @@ DEPFLAGS =	-M
 
 LINK =		g++
 LINKFLAGS =	-g -O
-LIB = 
+LIB =
 SIZE =		size
 
 ARCHIVE =	ar
 ARFLAGS =	-rc
-SHLIBFLAGS =	-shared
+SHLIBFLAGS =	-shared -rdynamic
 
 # ---------------------------------------------------------------------
 # LAMMPS-specific settings, all OPTIONAL
diff --git a/src/MAKE/OPTIONS/Makefile.g++_openmpi b/src/MAKE/OPTIONS/Makefile.g++_openmpi
index 548994f832..75c12f9b38 100644
--- a/src/MAKE/OPTIONS/Makefile.g++_openmpi
+++ b/src/MAKE/OPTIONS/Makefile.g++_openmpi
@@ -7,12 +7,12 @@ SHELL = /bin/sh
 # specify flags and libraries needed for your compiler
 
 export OMPI_CXX = g++
-CC =		mpicxx
+CC =		mpicxx -std=c++11
 CCFLAGS =	-g -O3
 SHFLAGS =	-fPIC
 DEPFLAGS =	-M
 
-LINK =		mpicxx
+LINK =		mpicxx -std=c++11
 LINKFLAGS =	-g -O
 LIB = 
 SIZE =		size
diff --git a/src/MAKE/OPTIONS/Makefile.g++_serial b/src/MAKE/OPTIONS/Makefile.g++_serial
index 65de6a2c2c..4f6f0afe22 100644
--- a/src/MAKE/OPTIONS/Makefile.g++_serial
+++ b/src/MAKE/OPTIONS/Makefile.g++_serial
@@ -6,12 +6,12 @@ SHELL = /bin/sh
 # compiler/linker settings
 # specify flags and libraries needed for your compiler
 
-CC =		g++
+CC =		g++ -std=c++11
 CCFLAGS =	-g -O3
 SHFLAGS =	-fPIC
 DEPFLAGS =	-M
 
-LINK =		g++
+LINK =		g++ -std=c++11
 LINKFLAGS =	-g -O
 LIB = 
 SIZE =		size
diff --git a/src/MAKE/OPTIONS/Makefile.oneapi b/src/MAKE/OPTIONS/Makefile.oneapi
new file mode 100644
index 0000000000..2524773a76
--- /dev/null
+++ b/src/MAKE/OPTIONS/Makefile.oneapi
@@ -0,0 +1,122 @@
+# oneapi = For Intel oneAPI builds with GPU package
+
+SHELL = /bin/sh
+
+# ---------------------------------------------------------------------
+# compiler/linker settings
+# specify flags and libraries needed for your compiler
+
+CC =		mpiicpc -std=c++11
+OPTFLAGS =      -xHost -O2 -fp-model fast=2 -no-prec-div -qoverride-limits
+CCFLAGS =	-qopenmp -qopenmp-simd -qno-offload -ansi-alias -restrict \
+                -DLMP_INTEL_USELRT -DLMP_USE_MKL_RNG $(OPTFLAGS) \
+                -I$(MKLROOT)/include
+SHFLAGS =	-fPIC
+DEPFLAGS =	-M
+
+LINK =		mpiicpc -std=c++11
+LINKFLAGS =	-qopenmp -qopenmp-simd $(OPTFLAGS) -L$(MKLROOT)/lib/intel64/
+LIB =           -ltbbmalloc -lmkl_intel_ilp64 -lmkl_sequential -lmkl_core	
+SIZE =		size
+
+ARCHIVE =	ar
+ARFLAGS =	-rc
+SHLIBFLAGS =	-shared
+
+# ---------------------------------------------------------------------
+# LAMMPS-specific settings, all OPTIONAL
+# specify settings for LAMMPS features you will use
+# if you change any -D setting, do full re-compile after "make clean"
+
+# LAMMPS ifdef settings
+# see possible settings in Section 3.5 of the manual
+
+LMP_INC =	-DLAMMPS_GZIP
+
+# MPI library
+# see discussion in Section 3.4 of the manual
+# MPI wrapper compiler/linker can provide this info
+# can point to dummy MPI library in src/STUBS as in Makefile.serial
+# use -D MPICH and OMPI settings in INC to avoid C++ lib conflicts
+# INC = path for mpi.h, MPI compiler settings
+# PATH = path for MPI library
+# LIB = name of MPI library
+
+MPI_INC =       -DMPICH_SKIP_MPICXX -DOMPI_SKIP_MPICXX=1
+MPI_PATH = 
+MPI_LIB =
+
+# FFT library
+# see discussion in Section 3.5.2 of manual
+# can be left blank to use provided KISS FFT library
+# INC = -DFFT setting, e.g. -DFFT_FFTW, FFT compiler settings
+# PATH = path for FFT library
+# LIB = name of FFT library
+
+FFT_INC =       -DFFT_MKL -DFFT_SINGLE
+FFT_PATH = 
+FFT_LIB =
+
+# JPEG and/or PNG library
+# see discussion in Section 3.5.4 of manual
+# only needed if -DLAMMPS_JPEG or -DLAMMPS_PNG listed with LMP_INC
+# INC = path(s) for jpeglib.h and/or png.h
+# PATH = path(s) for JPEG library and/or PNG library
+# LIB = name(s) of JPEG library and/or PNG library
+
+JPG_INC =
+JPG_PATH =
+JPG_LIB =
+
+# ---------------------------------------------------------------------
+# build rules and dependencies
+# do not edit this section
+
+include Makefile.package.settings
+include Makefile.package
+
+EXTRA_INC = $(LMP_INC) $(PKG_INC) $(MPI_INC) $(FFT_INC) $(JPG_INC) $(PKG_SYSINC)
+EXTRA_PATH = $(PKG_PATH) $(MPI_PATH) $(FFT_PATH) $(JPG_PATH) $(PKG_SYSPATH)
+EXTRA_LIB = $(PKG_LIB) $(MPI_LIB) $(FFT_LIB) $(JPG_LIB) $(PKG_SYSLIB)
+EXTRA_CPP_DEPENDS = $(PKG_CPP_DEPENDS)
+EXTRA_LINK_DEPENDS = $(PKG_LINK_DEPENDS)
+
+# Path to src files
+
+vpath %.cpp ..
+vpath %.h ..
+
+# Link target
+
+$(EXE): main.o $(LMPLIB) $(EXTRA_LINK_DEPENDS)
+	$(LINK) $(LINKFLAGS) main.o $(EXTRA_PATH) $(LMPLINK) $(EXTRA_LIB) $(LIB) -o $@
+	$(SIZE) $@
+
+# Library targets
+
+$(ARLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	@rm -f ../$(ARLIB)
+	$(ARCHIVE) $(ARFLAGS) ../$(ARLIB) $(OBJ)
+	@rm -f $(ARLIB)
+	@ln -s ../$(ARLIB) $(ARLIB)
+
+$(SHLIB): $(OBJ) $(EXTRA_LINK_DEPENDS)
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(SHLIBFLAGS) $(EXTRA_PATH) -o ../$(SHLIB) \
+		$(OBJ) $(EXTRA_LIB) $(LIB)
+	@rm -f $(SHLIB)
+	@ln -s ../$(SHLIB) $(SHLIB)
+
+# Compilation rules
+
+%.o:%.cpp
+	$(CC) $(CCFLAGS) $(SHFLAGS) $(EXTRA_INC) -c $<
+
+# Individual dependencies
+
+depend : fastdep.exe $(SRC)
+	@./fastdep.exe $(EXTRA_INC) -- $^ > .depend || exit 1
+
+fastdep.exe: ../DEPEND/fastdep.c
+	cc -O -o $@ $<
+
+sinclude .depend
diff --git a/src/MANYBODY/fix_qeq_comb.cpp b/src/MANYBODY/fix_qeq_comb.cpp
index 7c2d18fc13..910db90822 100644
--- a/src/MANYBODY/fix_qeq_comb.cpp
+++ b/src/MANYBODY/fix_qeq_comb.cpp
@@ -138,7 +138,7 @@ void FixQEQComb::init()
 void FixQEQComb::setup(int vflag)
 {
   firstflag = 1;
-  if (strstr(update->integrate_style,"verlet"))
+  if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
     ((Respa *) update->integrate)->copy_flevel_f(ilevel_respa);
diff --git a/src/MANYBODY/pair_adp.cpp b/src/MANYBODY/pair_adp.cpp
index aa11e0682a..59afbc280b 100644
--- a/src/MANYBODY/pair_adp.cpp
+++ b/src/MANYBODY/pair_adp.cpp
@@ -45,7 +45,6 @@ PairADP::PairADP(LAMMPS *lmp) : Pair(lmp)
   fp = nullptr;
   mu = nullptr;
   lambda = nullptr;
-  map = nullptr;
 
   setfl = nullptr;
 
@@ -86,7 +85,6 @@ PairADP::~PairADP()
   if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
-    delete [] map;
     delete [] type2frho;
     memory->destroy(type2rhor);
     memory->destroy(type2z2r);
diff --git a/src/MANYBODY/pair_adp.h b/src/MANYBODY/pair_adp.h
index 65596113ba..6a292dda14 100644
--- a/src/MANYBODY/pair_adp.h
+++ b/src/MANYBODY/pair_adp.h
@@ -67,8 +67,6 @@ class PairADP : public Pair {
 
   // potentials as file data
 
-  int *map;                   // which element each atom type maps to
-
   struct Setfl {
     char **elements;
     int nelements,nrho,nr;
diff --git a/src/MANYBODY/pair_bop.cpp b/src/MANYBODY/pair_bop.cpp
index be4f17b291..a8f64853bc 100644
--- a/src/MANYBODY/pair_bop.cpp
+++ b/src/MANYBODY/pair_bop.cpp
@@ -69,7 +69,6 @@ PairBOP::PairBOP(LAMMPS *lmp) : Pair(lmp)
   BOP_index3 = nullptr;
   BOP_total = nullptr;
   BOP_total3 = nullptr;
-  map = nullptr;
   pi_a = nullptr;
   pro_delta = nullptr;
   pi_delta = nullptr;
@@ -184,7 +183,6 @@ PairBOP::~PairBOP()
   if (allocated) {
     memory_theta_destroy();
     if (otfly==0) memory->destroy(cos_index);
-    delete [] map;
 
     memory->destroy(BOP_index);
     memory->destroy(BOP_total);
@@ -620,11 +618,6 @@ void PairBOP::coeff(int narg, char **arg)
   if (narg != 3 + atom->ntypes)
     error->all(FLERR,"Incorrect args for pair coefficients");
 
-  // ensure I,J args are * *
-
-  if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
-    error->all(FLERR,"Incorrect args for pair coefficients");
-
   // read the potential file
   nr=2000;
   nBOt=2000;
@@ -657,6 +650,7 @@ void PairBOP::coeff(int narg, char **arg)
     if (elements) {
       for (i = 0; i < bop_types; i++) delete [] elements[i];
       delete [] elements;
+      elements = nullptr;
     }
   }
   // clear setflag since coeff() called once with I,J = * *
@@ -4922,10 +4916,7 @@ void _noopt PairBOP::read_table(char *filename)
         ValueTokenizer values = reader.next_values(3);
         values.next_int();
         values.next_double();
-        std::string name = values.next_string();
-
-        elements[i] = new char[name.length()+1];
-        strcpy(elements[i], name.c_str());
+        elements[i] = utils::strdup(values.next_string());
       }
 
       ValueTokenizer values = reader.next_values(2);
diff --git a/src/MANYBODY/pair_bop.h b/src/MANYBODY/pair_bop.h
index d61c969094..ba75d5c591 100644
--- a/src/MANYBODY/pair_bop.h
+++ b/src/MANYBODY/pair_bop.h
@@ -46,17 +46,12 @@ class PairBOP : public Pair {
   int update_list;              // check for changing maximum size of neighbor list
   int maxbopn;                  // maximum size of bop neighbor list for allocation
   int maxnall;                  // maximum size of bop neighbor list for allocation
-  int *map;                     // mapping from atom types to elements
-  int nelements;                // # of unique elements
   int nr;                       // increments for the BOP pair potential
   int ntheta;                   // increments for the angle function
   int npower;                   // power of the angular function
   int nBOt;                     // second BO increments
   int bop_types;                // number of elements in potential
   int npairs;                   // number of element pairs
-  char **elements;              // names of unique elements
-  int ***elem2param;
-  int nparams;
   int bop_step;
   int allocate_neigh;
   int nb_pi,nb_sg;
diff --git a/src/MANYBODY/pair_comb.cpp b/src/MANYBODY/pair_comb.cpp
index 2d93c6783e..a1fc65deb7 100644
--- a/src/MANYBODY/pair_comb.cpp
+++ b/src/MANYBODY/pair_comb.cpp
@@ -62,12 +62,7 @@ PairComb::PairComb(LAMMPS *lmp) : Pair(lmp)
   map = nullptr;
   esm = nullptr;
 
-  nelements = 0;
-  elements = nullptr;
-  nparams = 0;
-  maxparam = 0;
   params = nullptr;
-  elem2param = nullptr;
 
   intype = nullptr;
   fafb = nullptr;
@@ -97,12 +92,8 @@ PairComb::~PairComb()
 {
   memory->destroy(NCo);
 
-  if (elements)
-    for (int i = 0; i < nelements; i++) delete [] elements[i];
-
-  delete [] elements;
   memory->sfree(params);
-  memory->destroy(elem2param);
+  memory->destroy(elem3param);
 
   memory->destroy(intype);
   memory->destroy(fafb);
@@ -120,7 +111,6 @@ PairComb::~PairComb()
   if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
-    delete [] map;
     delete [] esm;
   }
 }
@@ -184,7 +174,7 @@ void PairComb::compute(int eflag, int vflag)
     iq = q[i];
     NCo[i] = 0;
     nj = 0;
-    iparam_i = elem2param[itype][itype][itype];
+    iparam_i = elem3param[itype][itype][itype];
 
     // self energy, only on i atom
 
@@ -223,7 +213,7 @@ void PairComb::compute(int eflag, int vflag)
       dely = ytmp - x[j][1];
       delz = ztmp - x[j][2];
       rsq = delx*delx + dely*dely + delz*delz;
-      iparam_ij = elem2param[itype][jtype][jtype];
+      iparam_ij = elem3param[itype][jtype][jtype];
 
       // long range q-dependent
 
@@ -282,7 +272,7 @@ void PairComb::compute(int eflag, int vflag)
       for (jj = 0; jj < sht_jnum; jj++) {
         j = sht_jlist[jj];
         jtype = map[type[j]];
-        iparam_ij = elem2param[itype][jtype][jtype];
+        iparam_ij = elem3param[itype][jtype][jtype];
 
         if (params[iparam_ij].hfocor > 0.0) {
           delr1[0] = x[j][0] - xtmp;
@@ -303,7 +293,7 @@ void PairComb::compute(int eflag, int vflag)
       j = sht_jlist[jj];
 
       jtype = map[type[j]];
-      iparam_ij = elem2param[itype][jtype][jtype];
+      iparam_ij = elem3param[itype][jtype][jtype];
 
       // this Qj for q-dependent BSi
 
@@ -326,7 +316,7 @@ void PairComb::compute(int eflag, int vflag)
         k = sht_jlist[kk];
         if (j == k) continue;
         ktype = map[type[k]];
-        iparam_ijk = elem2param[itype][jtype][ktype];
+        iparam_ijk = elem3param[itype][jtype][ktype];
 
         delr2[0] = x[k][0] - xtmp;
         delr2[1] = x[k][1] - ytmp;
@@ -370,7 +360,7 @@ void PairComb::compute(int eflag, int vflag)
         k = sht_jlist[kk];
         if (j == k) continue;
         ktype = map[type[k]];
-        iparam_ijk = elem2param[itype][jtype][ktype];
+        iparam_ijk = elem3param[itype][jtype][ktype];
 
         delr2[0] = x[k][0] - xtmp;
         delr2[1] = x[k][1] - ytmp;
@@ -445,54 +435,15 @@ void PairComb::settings(int narg, char **/*arg*/)
 
 void PairComb::coeff(int narg, char **arg)
 {
-  int i,j,n;
-
   if (!allocated) allocate();
 
-  if (narg != 3 + atom->ntypes)
-    error->all(FLERR,"Incorrect args for pair coefficients");
-
-  // insure I,J args are * *
-
-  if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
-    error->all(FLERR,"Incorrect args for pair coefficients");
-
-  // read args that map atom types to elements in potential file
-  // map[i] = which element the Ith atom type is, -1 if "NULL"
-  // nelements = # of unique elements
-  // elements = list of element names
-
-  if (elements) {
-    for (i = 0; i < nelements; i++) delete [] elements[i];
-    delete [] elements;
-  }
-  elements = new char*[atom->ntypes];
-  for (i = 0; i < atom->ntypes; i++) elements[i] = nullptr;
-
-  nelements = 0;
-  for (i = 3; i < narg; i++) {
-    if (strcmp(arg[i],"NULL") == 0) {
-      map[i-2] = -1;
-      continue;
-    }
-    for (j = 0; j < nelements; j++)
-      if (strcmp(arg[i],elements[j]) == 0) break;
-    map[i-2] = j;
-    if (j == nelements) {
-      n = strlen(arg[i]) + 1;
-      elements[j] = new char[n];
-      strcpy(elements[j],arg[i]);
-      nelements++;
-    }
-  }
+  map_element2type(narg-3,arg+3);
 
   // read potential file and initialize potential parameters
 
   read_file(arg[2]);
   setup_params();
 
-  n = atom->ntypes;
-
   // generate streitz-mintmire direct 1/r energy look-up table
 
   if (comm->me == 0 && screen)
@@ -506,24 +457,6 @@ void PairComb::coeff(int narg, char **arg)
     else
       fputs("  will not apply over-coordination correction ...\n",screen);
   }
-
-  // clear setflag since coeff() called once with I,J = * *
-
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      setflag[i][j] = 0;
-
-  // set setflag i,j for type pairs where both are mapped to elements
-
-  int count = 0;
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      if (map[i] >= 0 && map[j] >= 0) {
-        setflag[i][j] = 1;
-        count++;
-      }
-
-  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
 }
 
 /* ----------------------------------------------------------------------
@@ -741,12 +674,12 @@ void PairComb::setup_params()
 {
   int i,j,k,m,n;
 
-  // set elem2param for all element triplet combinations
+  // set elem3param for all element triplet combinations
   // must be a single exact match to lines read from file
   // do not allow for ACB in place of ABC
 
-  memory->destroy(elem2param);
-  memory->create(elem2param,nelements,nelements,nelements,"pair:elem2param");
+  memory->destroy(elem3param);
+  memory->create(elem3param,nelements,nelements,nelements,"pair:elem3param");
 
   for (i = 0; i < nelements; i++)
     for (j = 0; j < nelements; j++)
@@ -760,7 +693,7 @@ void PairComb::setup_params()
           }
         }
         if (n < 0) error->all(FLERR,"Potential file is missing an entry");
-        elem2param[i][j][k] = n;
+        elem3param[i][j][k] = n;
       }
 
   // compute parameter values derived from inputs
@@ -1403,7 +1336,7 @@ void PairComb::sm_table()
     if (map[i+1] < 0) continue;
     r = drin;
     itype = params[map[i+1]].ielement;
-    iparam_i = elem2param[itype][itype][itype];
+    iparam_i = elem3param[itype][itype][itype];
     z = params[iparam_i].esm1;
 
     if (comm->me == 0 && screen)
@@ -1425,7 +1358,7 @@ void PairComb::sm_table()
       if (j == i) {
         itype = params[map[i+1]].ielement;
         inty = intype[itype][itype];
-        iparam_i = elem2param[itype][itype][itype];
+        iparam_i = elem3param[itype][itype][itype];
         z = params[iparam_i].esm1;
         zrc = z * rc;
         exp2ersh = exp(-2.0 * zrc);
@@ -1451,10 +1384,10 @@ void PairComb::sm_table()
         itype = params[map[i+1]].ielement;
         jtype = params[map[j+1]].ielement;
         inty = intype[itype][jtype];
-        iparam_ij = elem2param[itype][jtype][jtype];
+        iparam_ij = elem3param[itype][jtype][jtype];
         ea = params[iparam_ij].esm1;
         ea3 = ea*ea*ea;
-        iparam_ji = elem2param[jtype][itype][itype];
+        iparam_ji = elem3param[jtype][itype][itype];
         eb = params[iparam_ji].esm1;
         eb3 = eb*eb*eb;
         E1 = ea*eb3*eb/((ea+eb)*(ea+eb)*(ea-eb)*(ea-eb));
@@ -1672,7 +1605,7 @@ double PairComb::yasu_char(double *qf_fix, int &igroup)
       ytmp = x[i][1];
       ztmp = x[i][2];
       iq = q[i];
-      iparam_i = elem2param[itype][itype][itype];
+      iparam_i = elem3param[itype][itype][itype];
 
       // charge force from self energy
 
@@ -1706,7 +1639,7 @@ double PairComb::yasu_char(double *qf_fix, int &igroup)
         delr1[2] = x[j][2] - ztmp;
         rsq1 = dot3(delr1,delr1);
 
-        iparam_ij = elem2param[itype][jtype][jtype];
+        iparam_ij = elem3param[itype][jtype][jtype];
 
         // long range q-dependent
 
@@ -1743,7 +1676,7 @@ double PairComb::yasu_char(double *qf_fix, int &igroup)
         delr1[2] = x[j][2] - ztmp;
         rsq1 = dot3(delr1,delr1);
 
-        iparam_ij = elem2param[itype][jtype][jtype];
+        iparam_ij = elem3param[itype][jtype][jtype];
 
         if (rsq1 > params[iparam_ij].cutsq) continue;
         nj ++;
diff --git a/src/MANYBODY/pair_comb.h b/src/MANYBODY/pair_comb.h
index c127bc0543..51b522badf 100644
--- a/src/MANYBODY/pair_comb.h
+++ b/src/MANYBODY/pair_comb.h
@@ -62,12 +62,6 @@ class PairComb : public Pair {
   };
 
   double cutmax;                // max cutoff for all elements
-  int nelements;                // # of unique elements
-  char **elements;              // names of unique elements
-  int ***elem2param;            // mapping from element triplets to parameters
-  int *map;                     // mapping from atom types to elements
-  int nparams;                  // # of stored parameter sets
-  int maxparam;                 // max # of parameter sets
   double precision;
   Param *params;                // parameter set for an I-J-K interaction
 
diff --git a/src/MANYBODY/pair_comb3.cpp b/src/MANYBODY/pair_comb3.cpp
index d7814737ea..a0fa3b96b6 100644
--- a/src/MANYBODY/pair_comb3.cpp
+++ b/src/MANYBODY/pair_comb3.cpp
@@ -63,12 +63,7 @@ PairComb3::PairComb3(LAMMPS *lmp) : Pair(lmp)
   map = nullptr;
   esm = nullptr;
 
-  nelements = 0;
-  elements = nullptr;
-  nparams = 0;
-  maxparam = 0;
   params = nullptr;
-  elem2param = nullptr;
 
   intype = nullptr;
   afb = nullptr;
@@ -107,12 +102,8 @@ PairComb3::~PairComb3()
 {
   memory->destroy(NCo);
 
-  if (elements)
-    for (int i = 0; i < nelements; i++) delete [] elements[i];
-
-  delete [] elements;
   memory->sfree(params);
-  memory->destroy(elem2param);
+  memory->destroy(elem3param);
 
   memory->destroy(afb);
   memory->destroy(dpl);
@@ -139,7 +130,6 @@ PairComb3::~PairComb3()
     memory->destroy(setflag);
     memory->destroy(cutsq);
     memory->destroy(cutghost);
-    delete [] map;
     delete [] esm;
   }
 
@@ -184,78 +174,31 @@ void PairComb3::settings(int narg, char **arg)
 
 void PairComb3::coeff(int narg, char **arg)
 {
-  int i,j,n;
-
   if (!allocated) allocate();
 
-  if (narg != 3 + atom->ntypes)
-    error->all(FLERR,"Incorrect args for pair coefficients");
+  cflag = 0;
+  for (int i = 3; i < narg; i++)
+    if (strcmp(arg[i],"C") == 0) {
+      cflag = 1;
+      break;
+    }
 
-  // insure I,J args are * *
-  if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
-    error->all(FLERR,"Incorrect args for pair coefficients");
-
-  // read args that map atom types to elements in potential file
-  // map[i] = which element the Ith atom type is, -1 if "NULL"
-  // nelements = # of unique elements
-  // elements = list of element names
-
-  if (elements) {
-    for (i = 0; i < nelements; i++) delete [] elements[i];
-    delete [] elements;
-  }
-  elements = new char*[atom->ntypes];
-  for (i = 0; i < atom->ntypes; i++) elements[i] = nullptr;
-
-  nelements = 0;
-  for (i = 3; i < narg; i++) {
-    if ((strcmp(arg[i],"C") == 0) && (cflag == 0)) {
-      if (comm->me == 0 && screen)
-        fputs(" PairComb3: Found C: reading additional library file\n",screen);
+  if (cflag) {
+    if (comm->me == 0 && screen)
+      fputs(" PairComb3: Found C: reading additional library file\n",screen);
     read_lib();
-    cflag = 1;
-    }
-    if (strcmp(arg[i],"NULL") == 0) {
-      map[i-2] = -1;
-      continue;
-    }
-    for (j = 0; j < nelements; j++)
-      if (strcmp(arg[i],elements[j]) == 0) break;
-    map[i-2] = j;
-    if (j == nelements) {
-      n = strlen(arg[i]) + 1;
-      elements[j] = new char[n];
-      strcpy(elements[j],arg[i]);
-      nelements++;
-    }
   }
 
+  map_element2type(narg-3,arg+3);
+
   // read potential file and initialize potential parameters
 
   read_file(arg[2]);
   setup_params();
 
-  n = atom->ntypes;
-
   // generate Wolf 1/r energy and van der Waals look-up tables
+
   tables();
-
-  // clear setflag since coeff() called once with I,J = * *
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      setflag[i][j] = 0;
-
-  // set setflag i,j for type pairs where both are mapped to elements
-  int count = 0;
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      if (map[i] >= 0 && map[j] >= 0) {
-        setflag[i][j] = 1;
-        count++;
-      }
-
-  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
-
 }
 
 /* ----------------------------------------------------------------------
@@ -687,12 +630,12 @@ void PairComb3::setup_params()
 {
   int i,j,k,m,n;
 
-  // set elem2param for all element triplet combinations
+  // set elem3param for all element triplet combinations
   // must be a single exact match to lines read from file
   // do not allow for ACB in place of ABC
 
-  memory->destroy(elem2param);
-  memory->create(elem2param,nelements,nelements,nelements,"pair:elem2param");
+  memory->destroy(elem3param);
+  memory->create(elem3param,nelements,nelements,nelements,"pair:elem3param");
 
   for (i = 0; i < nelements; i++)
     for (j = 0; j < nelements; j++)
@@ -706,7 +649,7 @@ void PairComb3::setup_params()
           }
         }
         if (n < 0) error->all(FLERR,"Potential file is missing an entry");
-        elem2param[i][j][k] = n;
+        elem3param[i][j][k] = n;
       }
 
   // compute parameter values derived from inputs
@@ -804,7 +747,7 @@ void PairComb3::Short_neigh()
       delrj[2] = x[i][2] - x[j][2];
       rsq1 = dot3(delrj,delrj);
       jtype = map[type[j]];
-      iparam_ij = elem2param[itype][jtype][jtype];
+      iparam_ij = elem3param[itype][jtype][jtype];
 
       if (rsq1 > cutmin) continue;
 
@@ -928,8 +871,8 @@ void PairComb3::compute(int eflag, int vflag)
         delrj[2] = x[j][2] - ztmp;
         rsq = dot3(delrj,delrj);
 
-        iparam_ij = elem2param[itype][jtype][jtype];
-        iparam_ji = elem2param[jtype][itype][itype];
+        iparam_ij = elem3param[itype][jtype][jtype];
+        iparam_ji = elem3param[jtype][itype][itype];
 
         if (rsq > params[iparam_ij].lcutsq) continue;
 
@@ -950,7 +893,7 @@ void PairComb3::compute(int eflag, int vflag)
     ztmp = x[i][2];
     iq = q[i];
     nj = 0;
-    iparam_i = elem2param[itype][itype][itype];
+    iparam_i = elem3param[itype][itype][itype];
 
     // self energy, only on i atom
     yaself = self(&params[iparam_i],iq);
@@ -991,8 +934,8 @@ void PairComb3::compute(int eflag, int vflag)
       dely = ytmp - x[j][1];
       delz = ztmp - x[j][2];
       rsq = delx*delx + dely*dely + delz*delz;
-      iparam_ij = elem2param[itype][jtype][jtype];
-      iparam_ji = elem2param[jtype][itype][itype];
+      iparam_ij = elem3param[itype][jtype][jtype];
+      iparam_ji = elem3param[jtype][itype][itype];
 
       if (rsq > params[iparam_ij].lcutsq) continue;
 
@@ -1091,8 +1034,8 @@ void PairComb3::compute(int eflag, int vflag)
       ycn = NCo[j];
 
       jtype = map[type[j]];
-      iparam_ij = elem2param[itype][jtype][jtype];
-      iparam_ji = elem2param[jtype][itype][itype];
+      iparam_ij = elem3param[itype][jtype][jtype];
+      iparam_ji = elem3param[jtype][itype][itype];
 
       delrj[0] = x[j][0] - xtmp;
       delrj[1] = x[j][1] - ytmp;
@@ -1114,10 +1057,10 @@ void PairComb3::compute(int eflag, int vflag)
         if (j == k) continue;
 
         ktype = map[type[k]];
-        iparam_ijk = elem2param[itype][jtype][ktype];
-        iparam_ikj = elem2param[itype][ktype][jtype];
-        iparam_jik = elem2param[jtype][itype][ktype];
-        iparam_ik  = elem2param[itype][ktype][ktype];
+        iparam_ijk = elem3param[itype][jtype][ktype];
+        iparam_ikj = elem3param[itype][ktype][jtype];
+        iparam_jik = elem3param[jtype][itype][ktype];
+        iparam_ik  = elem3param[itype][ktype][ktype];
         delrk[0] = x[k][0] - xtmp;
         delrk[1] = x[k][1] - ytmp;
         delrk[2] = x[k][2] - ztmp;
@@ -1133,7 +1076,7 @@ void PairComb3::compute(int eflag, int vflag)
         if (params[iparam_ij].rad_flag > 0 &&
             params[iparam_ik].ielementgp == 1 &&
             params[iparam_ik].jelementgp == 1) {
-          iparam_ki = elem2param[ktype][itype][itype];
+          iparam_ki = elem3param[ktype][itype][itype];
           kcn=NCo[k];
           kconjug += rad_init(rsq2,&params[iparam_ki],i,kradtot,kcn);
 
@@ -1157,11 +1100,11 @@ void PairComb3::compute(int eflag, int vflag)
               delrl[1] = x[l][1] - x[j][1];
               delrl[2] = x[l][2] - x[j][2];
               rsq3 = dot3(delrl,delrl);
-              iparam_jl = elem2param[jtype][ltype][ltype];
+              iparam_jl = elem3param[jtype][ltype][ltype];
 
               if (rsq3 > params[iparam_jl].cutsq) continue;
 
-              iparam_ikl = elem2param[itype][ktype][ltype];
+              iparam_ikl = elem3param[itype][ktype][ltype];
               torindx = params[iparam_ij].tor_flag;
               bbtor += bbtor1(torindx, &params[iparam_ikl],&params[iparam_jl],
                        rsq1,rsq2,rsq3,delrj,delrk,delrl,srmu);
@@ -1178,10 +1121,10 @@ void PairComb3::compute(int eflag, int vflag)
         if (l == i) continue;
 
         ltype = map[type[l]];
-        iparam_jil = elem2param[jtype][itype][ltype];
-        iparam_ijl = elem2param[itype][jtype][ltype];
-        iparam_jl  = elem2param[jtype][ltype][ltype];
-        iparam_lj  = elem2param[ltype][jtype][jtype];
+        iparam_jil = elem3param[jtype][itype][ltype];
+        iparam_ijl = elem3param[itype][jtype][ltype];
+        iparam_jl  = elem3param[jtype][ltype][ltype];
+        iparam_lj  = elem3param[ltype][jtype][jtype];
 
         delrk[0] = x[l][0] - x[j][0];
         delrk[1] = x[l][1] - x[j][1];
@@ -1204,7 +1147,7 @@ void PairComb3::compute(int eflag, int vflag)
         if (params[iparam_ji].rad_flag > 0
           && params[iparam_jl].ielementgp == 1
           && params[iparam_jl].jelementgp == 1) {
-          iparam_lj = elem2param[ltype][jtype][jtype];
+          iparam_lj = elem3param[ltype][jtype][jtype];
           lcn=NCo[l];
           lconjug += rad_init(rsq2,&params[iparam_lj],j,lradtot,lcn);
         }
@@ -1240,10 +1183,10 @@ void PairComb3::compute(int eflag, int vflag)
         sht_mnum = sht_num[k];
 
         ktype = map[type[k]];
-        iparam_ijk = elem2param[itype][jtype][ktype];
-        iparam_ikj = elem2param[itype][ktype][jtype];
-        iparam_jik = elem2param[jtype][itype][ktype];
-        iparam_ik  = elem2param[itype][ktype][ktype];
+        iparam_ijk = elem3param[itype][jtype][ktype];
+        iparam_ikj = elem3param[itype][ktype][jtype];
+        iparam_jik = elem3param[jtype][itype][ktype];
+        iparam_ik  = elem3param[itype][ktype][ktype];
         delrk[0] = x[k][0] - xtmp;
         delrk[1] = x[k][1] - ytmp;
         delrk[2] = x[k][2] - ztmp;
@@ -1289,9 +1232,9 @@ void PairComb3::compute(int eflag, int vflag)
               delrl[2] = x[l][2] - x[j][2];
               rsq3 = dot3(delrl,delrl);
 
-              iparam_jl = elem2param[jtype][ltype][ltype];
+              iparam_jl = elem3param[jtype][ltype][ltype];
               if (rsq3 > params[iparam_jl].cutsq) continue;
-              iparam_ikl = elem2param[itype][ktype][ltype];
+              iparam_ikl = elem3param[itype][ktype][ltype];
               torindx = params[iparam_ij].tor_flag;
               tor_force(torindx, &params[iparam_ikl], &params[iparam_jl],srmu,
                           rsq1,rsq2,rsq3,delrj,delrk,delrl);
@@ -1309,7 +1252,7 @@ void PairComb3::compute(int eflag, int vflag)
         if ( params[iparam_ijk].rad_flag>=1 &&
           params[iparam_ijk].ielementgp==1 &&
           params[iparam_ijk].kelementgp==1) {
-          iparam_ki = elem2param[ktype][itype][itype];
+          iparam_ki = elem3param[ktype][itype][itype];
           kcn=NCo[k];
           double rik=sqrt(rsq2);
           kradtot = -comb_fc(rik,&params[iparam_ki])*params[iparam_ki].pcross+kcn;
@@ -1333,8 +1276,8 @@ void PairComb3::compute(int eflag, int vflag)
               delrm[2] = x[m][2] - x[k][2];
               rsq3 = dot3(delrm,delrm);
 
-              iparam_km = elem2param[ktype][mtype][mtype];
-              iparam_ki = elem2param[ktype][itype][itype];
+              iparam_km = elem3param[ktype][mtype][mtype];
+              iparam_ki = elem3param[ktype][itype][itype];
 
               if (rsq3 > params[iparam_km].cutsq) continue;
 
@@ -1364,10 +1307,10 @@ void PairComb3::compute(int eflag, int vflag)
         sht_pnum = sht_num[l];
 
         ltype = map[type[l]];
-        iparam_jil = elem2param[jtype][itype][ltype];
-        iparam_jli = elem2param[jtype][ltype][itype];
-        iparam_ijl = elem2param[itype][jtype][ltype];
-        iparam_jl  = elem2param[jtype][ltype][ltype];
+        iparam_jil = elem3param[jtype][itype][ltype];
+        iparam_jli = elem3param[jtype][ltype][itype];
+        iparam_ijl = elem3param[itype][jtype][ltype];
+        iparam_jl  = elem3param[jtype][ltype][ltype];
         delrk[0] = x[l][0] - x[j][0];
         delrk[1] = x[l][1] - x[j][1];
         delrk[2] = x[l][2] - x[j][2];
@@ -1405,7 +1348,7 @@ void PairComb3::compute(int eflag, int vflag)
         if ( params[iparam_jil].rad_flag >= 1 &&
           params[iparam_jil].ielementgp == 1 &&
           params[iparam_jil].kelementgp == 1) {
-            iparam_lj = elem2param[ltype][jtype][jtype];
+            iparam_lj = elem3param[ltype][jtype][jtype];
             lcn=NCo[l];
             double rjl=sqrt(rsq2);
             lradtot=-comb_fc(rjl,&params[iparam_lj])*params[iparam_lj].pcross +lcn;
@@ -1428,7 +1371,7 @@ void PairComb3::compute(int eflag, int vflag)
                 delrp[2] = x[p][2] - x[l][2];
                 rsq3 = dot3(delrp,delrp);
 
-                iparam_lp = elem2param[ltype][ptype][ptype];
+                iparam_lp = elem3param[ltype][ptype][ptype];
 
                 if (rsq3 > params[iparam_lp].cutsq) continue;
 
@@ -2354,7 +2297,7 @@ void PairComb3::tables()
     if (map[i+1] < 0) continue;
     r = drin - dra;
     itype = map[i+1];
-    iparam_i = elem2param[itype][itype][itype];
+    iparam_i = elem3param[itype][itype][itype];
     z = params[iparam_i].esm;
     exp2ershift = exp(-2.0*z*rc);
     afbshift = -exp2ershift*(z+1.0/rc);
@@ -2381,7 +2324,7 @@ void PairComb3::tables()
       if (j == i) {
         itype = map[i+1];
         inty = intype[itype][itype];
-        iparam_i = elem2param[itype][itype][itype];
+        iparam_i = elem3param[itype][itype][itype];
         z = params[iparam_i].esm;
         zrc = z * rc;
         exp2ersh = exp(-2.0 * zrc);
@@ -2407,10 +2350,10 @@ void PairComb3::tables()
         itype = map[i+1];
         jtype = map[j+1];
         inty = intype[itype][jtype];
-        iparam_ij = elem2param[itype][jtype][jtype];
+        iparam_ij = elem3param[itype][jtype][jtype];
         ea = params[iparam_ij].esm;
         ea3 = ea*ea*ea;
-        iparam_ji = elem2param[jtype][itype][itype];
+        iparam_ji = elem3param[jtype][itype][itype];
         eb = params[iparam_ji].esm;
         eb3 = eb*eb*eb;
         E1 = ea*eb3*eb/((ea+eb)*(ea+eb)*(ea-eb)*(ea-eb));
@@ -2474,7 +2417,7 @@ void PairComb3::tables()
       itype = ii;
       jtype = jj;
       inty = intype[itype][jtype];
-      iparam_ij = elem2param[itype][jtype][jtype];
+      iparam_ij = elem3param[itype][jtype][jtype];
 
       // parameter check: eps > 0
       if (params[iparam_ij].vdwflag > 0) {
@@ -2521,7 +2464,7 @@ void PairComb3::tables()
       itype = ii;
       jtype = jj;
       inty = intype[itype][jtype];
-      iparam_ij = elem2param[itype][jtype][jtype];
+      iparam_ij = elem3param[itype][jtype][jtype];
       r = drin;
       for (k = 0; k < ncoul; k ++) {
         r6 = r*r*r*r*r*r;
@@ -3229,7 +3172,7 @@ double PairComb3::combqeq(double *qf_fix, int &igroup)
       ytmp = x[i][1];
       ztmp = x[i][2];
       iq = q[i];
-      iparam_i = elem2param[itype][itype][itype];
+      iparam_i = elem3param[itype][itype][itype];
 
       // charge force from self energy
       fqi = qfo_self(&params[iparam_i],iq);
@@ -3257,8 +3200,8 @@ double PairComb3::combqeq(double *qf_fix, int &igroup)
         delrj[2] = ztmp - x[j][2];
         rsq1 = dot3(delrj,delrj);
 
-        iparam_ij = elem2param[itype][jtype][jtype];
-        iparam_ji = elem2param[jtype][itype][itype];
+        iparam_ij = elem3param[itype][jtype][jtype];
+        iparam_ji = elem3param[jtype][itype][itype];
 
         // long range q-dependent
 
@@ -3304,8 +3247,8 @@ double PairComb3::combqeq(double *qf_fix, int &igroup)
         delrj[2] = ztmp - x[j][2];
         rsq1 = dot3(delrj,delrj);
 
-        iparam_ij = elem2param[itype][jtype][jtype];
-        iparam_ji = elem2param[jtype][itype][itype];
+        iparam_ij = elem3param[itype][jtype][jtype];
+        iparam_ji = elem3param[jtype][itype][itype];
 
         if (rsq1 >= params[iparam_ij].cutsq) continue;
         nj ++;
diff --git a/src/MANYBODY/pair_comb3.h b/src/MANYBODY/pair_comb3.h
index b999d2cece..d03ee0e474 100644
--- a/src/MANYBODY/pair_comb3.h
+++ b/src/MANYBODY/pair_comb3.h
@@ -61,16 +61,10 @@ class PairComb3 : public Pair {
   };
 
   // general setups
-  int nelements;                        // # of unique elements
-  int ***elem2param;                    // mapping from element triplets to parameters
-  int *map;                             // mapping from atom types to elements
-  int nparams;                          // # of stored parameter sets
-  int maxparam;                         // max # of parameter sets
   double PI,PI2,PI4,PIsq;               // PIs
   double cutmin;                        // min cutoff for all elements
   double cutmax;                        // max cutoff for all elements
   double precision;                     // tolerance for QEq convergence
-  char **elements;                      // names of unique elements
   Param *params;                        // parameter set for an I-J-K interaction
   int debug_eng1, debug_eng2, debug_fq; // logic controlling debugging outputs
   int pack_flag;
diff --git a/src/MANYBODY/pair_eam.cpp b/src/MANYBODY/pair_eam.cpp
index 03098904c8..b5fd507687 100644
--- a/src/MANYBODY/pair_eam.cpp
+++ b/src/MANYBODY/pair_eam.cpp
@@ -49,7 +49,6 @@ PairEAM::PairEAM(LAMMPS *lmp) : Pair(lmp)
   rho = nullptr;
   fp = nullptr;
   numforce = nullptr;
-  map = nullptr;
   type2frho = nullptr;
 
   nfuncfl = 0;
@@ -90,9 +89,7 @@ PairEAM::~PairEAM()
   if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
-    delete [] map;
     delete [] type2frho;
-    map = nullptr;
     type2frho = nullptr;
     memory->destroy(type2rhor);
     memory->destroy(type2z2r);
@@ -348,6 +345,7 @@ void PairEAM::allocate()
 
   memory->create(cutsq,n+1,n+1,"pair:cutsq");
 
+  delete[] map;
   map = new int[n+1];
   for (int i = 1; i <= n; i++) map[i] = -1;
 
diff --git a/src/MANYBODY/pair_eam.h b/src/MANYBODY/pair_eam.h
index 7e47c0f4e9..e9cbd15f34 100644
--- a/src/MANYBODY/pair_eam.h
+++ b/src/MANYBODY/pair_eam.h
@@ -75,8 +75,6 @@ class PairEAM : public Pair {
 
   // potentials as file data
 
-  int *map;                   // which element each atom type maps to
-
   struct Funcfl {
     char *file;
     int nrho,nr;
diff --git a/src/MANYBODY/pair_eim.cpp b/src/MANYBODY/pair_eim.cpp
index b82a410791..eda1838a5a 100644
--- a/src/MANYBODY/pair_eim.cpp
+++ b/src/MANYBODY/pair_eim.cpp
@@ -46,10 +46,6 @@ PairEIM::PairEIM(LAMMPS *lmp) : Pair(lmp)
   nmax = 0;
   rho = nullptr;
   fp = nullptr;
-  map = nullptr;
-
-  nelements = 0;
-  elements = nullptr;
 
   negativity = nullptr;
   q0 = nullptr;
@@ -80,15 +76,11 @@ PairEIM::~PairEIM()
   if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
-    delete [] map;
     memory->destroy(type2Fij);
     memory->destroy(type2Gij);
     memory->destroy(type2phiij);
   }
 
-  for (int i = 0; i < nelements; i++) delete [] elements[i];
-  delete [] elements;
-
   deallocate_setfl();
 
   delete [] negativity;
@@ -353,8 +345,6 @@ void PairEIM::settings(int narg, char **/*arg*/)
 
 void PairEIM::coeff(int narg, char **arg)
 {
-  int i,j,m,n;
-
   if (!allocated) allocate();
 
   if (narg < 5) error->all(FLERR,"Incorrect args for pair coefficients");
@@ -364,23 +354,8 @@ void PairEIM::coeff(int narg, char **arg)
   if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
     error->all(FLERR,"Incorrect args for pair coefficients");
 
-  // read EIM element names before filename
-  // nelements = # of EIM elements to read from file
-  // elements = list of unique element names
-
-  if (nelements) {
-    for (i = 0; i < nelements; i++) delete [] elements[i];
-    delete [] elements;
-  }
-  nelements = narg - 3 - atom->ntypes;
-  if (nelements < 1) error->all(FLERR,"Incorrect args for pair coefficients");
-  elements = new char*[nelements];
-
-  for (i = 0; i < nelements; i++) {
-    n = strlen(arg[i+2]) + 1;
-    elements[i] = new char[n];
-    strcpy(elements[i],arg[i+2]);
-  }
+  const int ntypes = atom->ntypes;
+  map_element2type(ntypes,arg+(narg-ntypes));
 
   // read EIM file
 
@@ -388,38 +363,12 @@ void PairEIM::coeff(int narg, char **arg)
   setfl = new Setfl();
   read_file(arg[2+nelements]);
 
-  // read args that map atom types to elements in potential file
-  // map[i] = which element the Ith atom type is, -1 if "NULL"
+  // set per-type atomic masses
 
-  for (i = 3 + nelements; i < narg; i++) {
-    m = i - (3+nelements) + 1;
-    for (j = 0; j < nelements; j++)
-      if (strcmp(arg[i],elements[j]) == 0) break;
-    if (j < nelements) map[m] = j;
-    else if (strcmp(arg[i],"NULL") == 0) map[m] = -1;
-    else error->all(FLERR,"Incorrect args for pair coefficients");
-  }
-
-  // clear setflag since coeff() called once with I,J = * *
-
-  n = atom->ntypes;
-  for (i = 1; i <= n; i++)
-    for (j = i; j <= n; j++)
-      setflag[i][j] = 0;
-
-  // set setflag i,j for type pairs where both are mapped to elements
-  // set mass of atom type if i = j
-
-  int count = 0;
-  for (i = 1; i <= n; i++)
-    for (j = i; j <= n; j++)
-      if (map[i] >= 0 && map[j] >= 0) {
-        setflag[i][j] = 1;
+  for (int i = 1; i <= ntypes; i++)
+    for (int j = i; j <= ntypes; j++)
+      if ((map[i] >= 0) && (map[j] >= 0))
         if (i == j) atom->set_mass(FLERR,i,setfl->mass[map[i]]);
-        count++;
-      }
-
-  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/MANYBODY/pair_eim.h b/src/MANYBODY/pair_eim.h
index 75f8ea6bea..7611898c45 100644
--- a/src/MANYBODY/pair_eim.h
+++ b/src/MANYBODY/pair_eim.h
@@ -60,10 +60,6 @@ class PairEIM : public Pair {
   int nmax;
   double *rho,*fp;
   int rhofp;
-  int *map;                   // which element each atom type maps to
-
-  int nelements;              // # of elements to read from potential file
-  char **elements;            // element names
 
   Setfl *setfl;
 
diff --git a/src/MANYBODY/pair_gw.cpp b/src/MANYBODY/pair_gw.cpp
index 6039e00c0a..7e0cb3a3a2 100644
--- a/src/MANYBODY/pair_gw.cpp
+++ b/src/MANYBODY/pair_gw.cpp
@@ -51,12 +51,7 @@ PairGW::PairGW(LAMMPS *lmp) : Pair(lmp)
   centroidstressflag = CENTROID_NOTAVAIL;
   unit_convert_flag = utils::get_supported_conversions(utils::ENERGY);
 
-  nelements = 0;
-  elements = nullptr;
-  nparams = maxparam = 0;
   params = nullptr;
-  elem2param = nullptr;
-  map = nullptr;
 }
 
 /* ----------------------------------------------------------------------
@@ -65,16 +60,12 @@ PairGW::PairGW(LAMMPS *lmp) : Pair(lmp)
 
 PairGW::~PairGW()
 {
-  if (elements)
-    for (int i = 0; i < nelements; i++) delete [] elements[i];
-  delete [] elements;
   memory->destroy(params);
-  memory->destroy(elem2param);
+  memory->destroy(elem3param);
 
   if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
-    delete [] map;
   }
 }
 
@@ -142,7 +133,7 @@ void PairGW::compute(int eflag, int vflag)
       delz = ztmp - x[j][2];
       rsq = delx*delx + dely*dely + delz*delz;
 
-      iparam_ij = elem2param[itype][jtype][jtype];
+      iparam_ij = elem3param[itype][jtype][jtype];
       if (rsq > params[iparam_ij].cutsq) continue;
 
       repulsive(&params[iparam_ij],rsq,fpair,eflag,evdwl);
@@ -165,7 +156,7 @@ void PairGW::compute(int eflag, int vflag)
       j = jlist[jj];
       j &= NEIGHMASK;
       jtype = map[type[j]];
-      iparam_ij = elem2param[itype][jtype][jtype];
+      iparam_ij = elem3param[itype][jtype][jtype];
 
       delr1[0] = x[j][0] - xtmp;
       delr1[1] = x[j][1] - ytmp;
@@ -182,7 +173,7 @@ void PairGW::compute(int eflag, int vflag)
         k = jlist[kk];
         k &= NEIGHMASK;
         ktype = map[type[k]];
-        iparam_ijk = elem2param[itype][jtype][ktype];
+        iparam_ijk = elem3param[itype][jtype][ktype];
 
         delr2[0] = x[k][0] - xtmp;
         delr2[1] = x[k][1] - ytmp;
@@ -214,7 +205,7 @@ void PairGW::compute(int eflag, int vflag)
         k = jlist[kk];
         k &= NEIGHMASK;
         ktype = map[type[k]];
-        iparam_ijk = elem2param[itype][jtype][ktype];
+        iparam_ijk = elem3param[itype][jtype][ktype];
 
         delr2[0] = x[k][0] - xtmp;
         delr2[1] = x[k][1] - ytmp;
@@ -271,70 +262,14 @@ void PairGW::settings(int narg, char **/*arg*/)
 
 void PairGW::coeff(int narg, char **arg)
 {
-  int i,j,n;
-
   if (!allocated) allocate();
 
-  if (narg != 3 + atom->ntypes)
-    error->all(FLERR,"Incorrect args for pair coefficients");
-
-  // insure I,J args are * *
-
-  if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
-    error->all(FLERR,"Incorrect args for pair coefficients");
-
-  // read args that map atom types to elements in potential file
-  // map[i] = which element the Ith atom type is, -1 if "NULL"
-  // nelements = # of unique elements
-  // elements = list of element names
-
-  if (elements) {
-    for (i = 0; i < nelements; i++) delete [] elements[i];
-    delete [] elements;
-  }
-  elements = new char*[atom->ntypes];
-  for (i = 0; i < atom->ntypes; i++) elements[i] = nullptr;
-
-  nelements = 0;
-  for (i = 3; i < narg; i++) {
-    if (strcmp(arg[i],"NULL") == 0) {
-      map[i-2] = -1;
-      continue;
-    }
-    for (j = 0; j < nelements; j++)
-      if (strcmp(arg[i],elements[j]) == 0) break;
-    map[i-2] = j;
-    if (j == nelements) {
-      n = strlen(arg[i]) + 1;
-      elements[j] = new char[n];
-      strcpy(elements[j],arg[i]);
-      nelements++;
-    }
-  }
+  map_element2type(narg-3,arg+3);
 
   // read potential file and initialize potential parameters
 
   read_file(arg[2]);
   setup_params();
-
-  // clear setflag since coeff() called once with I,J = * *
-
-  n = atom->ntypes;
-  for (i = 1; i <= n; i++)
-    for (j = i; j <= n; j++)
-      setflag[i][j] = 0;
-
-  // set setflag i,j for type pairs where both are mapped to elements
-
-  int count = 0;
-  for (i = 1; i <= n; i++)
-    for (j = i; j <= n; j++)
-      if (map[i] >= 0 && map[j] >= 0) {
-        setflag[i][j] = 1;
-        count++;
-      }
-
-  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
 }
 
 /* ----------------------------------------------------------------------
@@ -480,12 +415,12 @@ void PairGW::setup_params()
 {
   int i,j,k,m,n;
 
-  // set elem2param for all element triplet combinations
+  // set elem3param for all element triplet combinations
   // must be a single exact match to lines read from file
   // do not allow for ACB in place of ABC
 
-  memory->destroy(elem2param);
-  memory->create(elem2param,nelements,nelements,nelements,"pair:elem2param");
+  memory->destroy(elem3param);
+  memory->create(elem3param,nelements,nelements,nelements,"pair:elem3param");
 
   for (i = 0; i < nelements; i++)
     for (j = 0; j < nelements; j++)
@@ -500,7 +435,7 @@ void PairGW::setup_params()
           }
         }
         if (n < 0) error->all(FLERR,"Potential file is missing an entry");
-        elem2param[i][j][k] = n;
+        elem3param[i][j][k] = n;
       }
 
 
diff --git a/src/MANYBODY/pair_gw.h b/src/MANYBODY/pair_gw.h
index 620f0b1af0..a1cbdb5c86 100644
--- a/src/MANYBODY/pair_gw.h
+++ b/src/MANYBODY/pair_gw.h
@@ -52,13 +52,7 @@ class PairGW : public Pair {
   };
 
   Param *params;                // parameter set for an I-J-K interaction
-  char **elements;              // names of unique elements
-  int ***elem2param;            // mapping from element triplets to paramegw
-  int *map;                     // mapping from atom types to elements
   double cutmax;                // max cutoff for all elements
-  int nelements;                // # of unique elements
-  int nparams;                  // # of stored parameter sets
-  int maxparam;                 // max # of parameter sets
 
   int **pages;                     // neighbor list pages
   int maxlocal;                    // size of numneigh, firstneigh arrays
diff --git a/src/MANYBODY/pair_lcbop.cpp b/src/MANYBODY/pair_lcbop.cpp
index a2a8c3d1fa..727556dd50 100644
--- a/src/MANYBODY/pair_lcbop.cpp
+++ b/src/MANYBODY/pair_lcbop.cpp
@@ -74,8 +74,6 @@ PairLCBOP::~PairLCBOP()
     memory->destroy(setflag);
     memory->destroy(cutsq);
     memory->destroy(cutghost);
-
-    delete [] map;
   }
 }
 
@@ -128,48 +126,17 @@ void PairLCBOP::coeff(int narg, char **arg)
 {
   if (!allocated) allocate();
 
-  if (narg != 3 + atom->ntypes)
-    error->all(FLERR,"Incorrect args for pair coefficients");
+  map_element2type(narg-3,arg+3);
 
-  // insure I,J args are * *
+  // only element "C" is allowed
 
-  if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
-    error->all(FLERR,"Incorrect args for pair coefficients");
-
-  // read args that map atom types to C and "NULL"
-  // map[i] = which element (0 for C) the Ith atom type is, -1 if "NULL"
-
-  for (int i = 3; i < narg; i++) {
-    if (strcmp(arg[i],"NULL") == 0) {
-      map[i-2] = -1;
-    } else if (strcmp(arg[i],"C") == 0) {
-      map[i-2] = 0;
-    } else error->all(FLERR,"Incorrect args for pair coefficients");
-  }
+  if ((nelements != 1) || (strcmp(elements[0],"C") != 0))
+      error->all(FLERR,"Incorrect args for pair coefficients");
 
   // read potential file and initialize fitting splines
 
   read_file(arg[2]);
   spline_init();
-
-  // clear setflag since coeff() called once with I,J = * *
-
-  int n = atom->ntypes;
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      setflag[i][j] = 0;
-
-  // set setflag i,j for type pairs where both are mapped to elements
-
-  int count = 0;
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      if (map[i] >= 0 && map[j] >= 0) {
-        setflag[i][j] = 1;
-        count++;
-      }
-
-  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
 }
 
 /* ----------------------------------------------------------------------
@@ -965,11 +932,9 @@ void PairLCBOP::read_file(char *filename)
   int i,k,l;
   char s[MAXLINE];
 
-  MPI_Comm_rank(world,&me);
-
   // read file on proc 0
 
-  if (me == 0) {
+  if (comm->me == 0) {
     FILE *fp = utils::open_potential(filename,lmp,nullptr);
     if (fp == nullptr) {
       char str[128];
diff --git a/src/MANYBODY/pair_lcbop.h b/src/MANYBODY/pair_lcbop.h
index dacbe74158..4ee89b4148 100644
--- a/src/MANYBODY/pair_lcbop.h
+++ b/src/MANYBODY/pair_lcbop.h
@@ -39,9 +39,6 @@ class PairLCBOP : public Pair {
 
  protected:
   int **pages;                     // neighbor list pages
-  int *map;                        // 0 (C) or -1 ("NULL") for each type
-
-  int me;
 
   double cutLR;                    // LR cutoff
 
diff --git a/src/MANYBODY/pair_nb3b_harmonic.cpp b/src/MANYBODY/pair_nb3b_harmonic.cpp
index a1dc903a43..dfc4046eda 100644
--- a/src/MANYBODY/pair_nb3b_harmonic.cpp
+++ b/src/MANYBODY/pair_nb3b_harmonic.cpp
@@ -50,12 +50,7 @@ PairNb3bHarmonic::PairNb3bHarmonic(LAMMPS *lmp) : Pair(lmp)
   centroidstressflag = CENTROID_NOTAVAIL;
   unit_convert_flag = utils::get_supported_conversions(utils::ENERGY);
 
-  nelements = 0;
-  elements = nullptr;
-  nparams = maxparam = 0;
   params = nullptr;
-  elem2param = nullptr;
-  map = nullptr;
 }
 
 /* ----------------------------------------------------------------------
@@ -64,16 +59,12 @@ PairNb3bHarmonic::PairNb3bHarmonic(LAMMPS *lmp) : Pair(lmp)
 
 PairNb3bHarmonic::~PairNb3bHarmonic()
 {
-  if (elements)
-    for (int i = 0; i < nelements; i++) delete [] elements[i];
-  delete [] elements;
   memory->destroy(params);
-  memory->destroy(elem2param);
+  memory->destroy(elem3param);
 
   if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
-    delete [] map;
   }
 }
 
@@ -117,7 +108,7 @@ void PairNb3bHarmonic::compute(int eflag, int vflag)
       j = jlist[jj];
       j &= NEIGHMASK;
       jtype = map[type[j]];
-      ijparam = elem2param[itype][jtype][jtype];
+      ijparam = elem3param[itype][jtype][jtype];
       delr1[0] = x[j][0] - xtmp;
       delr1[1] = x[j][1] - ytmp;
       delr1[2] = x[j][2] - ztmp;
@@ -128,8 +119,8 @@ void PairNb3bHarmonic::compute(int eflag, int vflag)
         k = jlist[kk];
         k &= NEIGHMASK;
         ktype = map[type[k]];
-        ikparam = elem2param[itype][ktype][ktype];
-        ijkparam = elem2param[itype][jtype][ktype];
+        ikparam = elem3param[itype][ktype][ktype];
+        ijkparam = elem3param[itype][jtype][ktype];
 
         delr2[0] = x[k][0] - xtmp;
         delr2[1] = x[k][1] - ytmp;
@@ -186,70 +177,14 @@ void PairNb3bHarmonic::settings(int narg, char **/*arg*/)
 
 void PairNb3bHarmonic::coeff(int narg, char **arg)
 {
-  int i,j,n;
-
   if (!allocated) allocate();
 
-  if (narg != 3 + atom->ntypes)
-    error->all(FLERR,"Incorrect args for pair coefficients");
-
-  // insure I,J args are * *
-
-  if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
-    error->all(FLERR,"Incorrect args for pair coefficients");
-
-  // read args that map atom types to elements in potential file
-  // map[i] = which element the Ith atom type is, -1 if "NULL"
-  // nelements = # of unique elements
-  // elements = list of element names
-
-  if (elements) {
-    for (i = 0; i < nelements; i++) delete [] elements[i];
-    delete [] elements;
-  }
-  elements = new char*[atom->ntypes];
-  for (i = 0; i < atom->ntypes; i++) elements[i] = nullptr;
-
-  nelements = 0;
-  for (i = 3; i < narg; i++) {
-    if (strcmp(arg[i],"NULL") == 0) {
-      map[i-2] = -1;
-      continue;
-    }
-    for (j = 0; j < nelements; j++)
-      if (strcmp(arg[i],elements[j]) == 0) break;
-    map[i-2] = j;
-    if (j == nelements) {
-      n = strlen(arg[i]) + 1;
-      elements[j] = new char[n];
-      strcpy(elements[j],arg[i]);
-      nelements++;
-    }
-  }
+  map_element2type(narg-3,arg+3);
 
   // read potential file and initialize potential parameters
 
   read_file(arg[2]);
   setup_params();
-
-  // clear setflag since coeff() called once with I,J = * *
-
-  n = atom->ntypes;
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      setflag[i][j] = 0;
-
-  // set setflag i,j for type pairs where both are mapped to elements
-
-  int count = 0;
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      if (map[i] >= 0 && map[j] >= 0) {
-        setflag[i][j] = 1;
-        count++;
-      }
-
-  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
 }
 
 
@@ -374,12 +309,12 @@ void PairNb3bHarmonic::setup_params()
   int i,j,k,m,n;
   double rtmp;
 
-  // set elem2param for all triplet combinations
+  // set elem3param for all triplet combinations
   // must be a single exact match to lines read from file
   // do not allow for ACB in place of ABC
 
-  memory->destroy(elem2param);
-  memory->create(elem2param,nelements,nelements,nelements,"pair:elem2param");
+  memory->destroy(elem3param);
+  memory->create(elem3param,nelements,nelements,nelements,"pair:elem3param");
 
   for (i = 0; i < nelements; i++)
     for (j = 0; j < nelements; j++)
@@ -393,7 +328,7 @@ void PairNb3bHarmonic::setup_params()
           }
         }
         if (n < 0) error->all(FLERR,"Potential file is missing an entry");
-        elem2param[i][j][k] = n;
+        elem3param[i][j][k] = n;
       }
 
   // compute parameter values derived from inputs
diff --git a/src/MANYBODY/pair_nb3b_harmonic.h b/src/MANYBODY/pair_nb3b_harmonic.h
index b68974e15f..38ec07c78b 100644
--- a/src/MANYBODY/pair_nb3b_harmonic.h
+++ b/src/MANYBODY/pair_nb3b_harmonic.h
@@ -44,12 +44,6 @@ class PairNb3bHarmonic : public Pair {
   };
 
   double cutmax;                // max cutoff for all elements
-  int nelements;                // # of unique elements
-  char **elements;              // names of unique elements
-  int ***elem2param;            // mapping from element triplets to parameters
-  int *map;                     // mapping from atom types to elements
-  int nparams;                  // # of stored parameter sets
-  int maxparam;                 // max # of parameter sets
   Param *params;                // parameter set for an I-J-K interaction
 
   void allocate();
diff --git a/src/MANYBODY/pair_polymorphic.cpp b/src/MANYBODY/pair_polymorphic.cpp
index a353ad1c47..e267031901 100644
--- a/src/MANYBODY/pair_polymorphic.cpp
+++ b/src/MANYBODY/pair_polymorphic.cpp
@@ -49,14 +49,11 @@ PairPolymorphic::PairPolymorphic(LAMMPS *lmp) : Pair(lmp)
   manybody_flag = 1;
   centroidstressflag = CENTROID_NOTAVAIL;
 
-  nelements = 0;
-  elements = nullptr;
   match = nullptr;
   pairParameters = nullptr;
   tripletParameters = nullptr;
   elem2param = nullptr;
   elem3param = nullptr;
-  map = nullptr;
   epsilon = 0.0;
   neighsize = 0;
   firstneighV = nullptr;
@@ -78,9 +75,6 @@ PairPolymorphic::PairPolymorphic(LAMMPS *lmp) : Pair(lmp)
 
 PairPolymorphic::~PairPolymorphic()
 {
-  if (elements)
-    for (int i = 0; i < nelements; i++) delete [] elements[i];
-  delete [] elements;
   delete [] match;
 
   delete [] pairParameters;
@@ -91,7 +85,6 @@ PairPolymorphic::~PairPolymorphic()
   if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
-    delete [] map;
     delete [] firstneighV;
     delete [] firstneighW;
     delete [] firstneighW1;
@@ -466,74 +459,19 @@ void PairPolymorphic::settings(int narg, char **/*arg*/)
 
 void PairPolymorphic::coeff(int narg, char **arg)
 {
-  int i,j,n;
-
   if (!allocated) allocate();
 
-  if (narg == 4 + atom->ntypes) {
-     narg--;
-     epsilon = atof(arg[narg]);
-  } else if (narg != 3 + atom->ntypes) {
-    error->all(FLERR,"Incorrect args for pair coefficients");
-  }
+  // parse and remove optional last parameter
 
-  // insure I,J args are * *
+  if (narg == 4 + atom->ntypes)
+    epsilon = utils::numeric(FLERR,arg[--narg],false,lmp);
 
-  if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
-    error->all(FLERR,"Incorrect args for pair coefficients");
-
-  // read args that map atom types to elements in potential file
-  // map[i] = which element the Ith atom type is, -1 if "NULL"
-  // nelements = # of unique elements
-  // elements = list of element names
-
-  if (elements) {
-    for (i = 0; i < nelements; i++) delete [] elements[i];
-    delete [] elements;
-  }
-  elements = new char*[atom->ntypes];
-  for (i = 0; i < atom->ntypes; i++) elements[i] = nullptr;
-
-  nelements = 0;
-  for (i = 3; i < narg; i++) {
-    if (strcmp(arg[i],"NULL") == 0) {
-      map[i-2] = -1;
-      continue;
-    }
-    for (j = 0; j < nelements; j++)
-      if (strcmp(arg[i],elements[j]) == 0) break;
-    map[i-2] = j;
-    if (j == nelements) {
-      n = strlen(arg[i]) + 1;
-      elements[j] = new char[n];
-      strcpy(elements[j],arg[i]);
-      nelements++;
-    }
-  }
+  map_element2type(narg-3,arg+3);
 
   // read potential file and initialize potential parameters
 
   read_file(arg[2]);
   setup_params();
-
-  // clear setflag since coeff() called once with I,J = * *
-
-  n = atom->ntypes;
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      setflag[i][j] = 0;
-
-  // set setflag i,j for type pairs where both are mapped to elements
-
-  int count = 0;
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      if (map[i] >= 0 && map[j] >= 0) {
-        setflag[i][j] = 1;
-        count++;
-      }
-
-  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/MANYBODY/pair_polymorphic.h b/src/MANYBODY/pair_polymorphic.h
index c94acd6230..a8a74267cd 100644
--- a/src/MANYBODY/pair_polymorphic.h
+++ b/src/MANYBODY/pair_polymorphic.h
@@ -302,13 +302,8 @@ class PairPolymorphic : public Pair {
   double *delxV,*delyV,*delzV,*drV;
   double *delxW,*delyW,*delzW,*drW;
 
-  char **elements;              // names of unique elements
-  int **elem2param;             // map: element pairs to parameters
-  int ***elem3param;            // map: element triplets to parameters
-  int *map;                     // mapping from atom types to elements
   double cutmax;                // max cutoff for all elements
   double cutmaxsq;
-  int nelements;                // # of unique elements
   int npair,ntriple;
   int *match;
 
diff --git a/src/MANYBODY/pair_sw.cpp b/src/MANYBODY/pair_sw.cpp
index e7a334d9a9..fe7e56456e 100644
--- a/src/MANYBODY/pair_sw.cpp
+++ b/src/MANYBODY/pair_sw.cpp
@@ -46,12 +46,7 @@ PairSW::PairSW(LAMMPS *lmp) : Pair(lmp)
   centroidstressflag = CENTROID_NOTAVAIL;
   unit_convert_flag = utils::get_supported_conversions(utils::ENERGY);
 
-  nelements = 0;
-  elements = nullptr;
-  nparams = maxparam = 0;
   params = nullptr;
-  elem2param = nullptr;
-  map = nullptr;
 
   maxshort = 10;
   neighshort = nullptr;
@@ -65,17 +60,13 @@ PairSW::~PairSW()
 {
   if (copymode) return;
 
-  if (elements)
-    for (int i = 0; i < nelements; i++) delete [] elements[i];
-  delete [] elements;
   memory->destroy(params);
-  memory->destroy(elem2param);
+  memory->destroy(elem3param);
 
   if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
     memory->destroy(neighshort);
-    delete [] map;
   }
 }
 
@@ -135,7 +126,7 @@ void PairSW::compute(int eflag, int vflag)
       rsq = delx*delx + dely*dely + delz*delz;
 
       jtype = map[type[j]];
-      ijparam = elem2param[itype][jtype][jtype];
+      ijparam = elem3param[itype][jtype][jtype];
       if (rsq >= params[ijparam].cutsq) {
         continue;
       } else {
@@ -175,7 +166,7 @@ void PairSW::compute(int eflag, int vflag)
     for (jj = 0; jj < jnumm1; jj++) {
       j = neighshort[jj];
       jtype = map[type[j]];
-      ijparam = elem2param[itype][jtype][jtype];
+      ijparam = elem3param[itype][jtype][jtype];
       delr1[0] = x[j][0] - xtmp;
       delr1[1] = x[j][1] - ytmp;
       delr1[2] = x[j][2] - ztmp;
@@ -187,8 +178,8 @@ void PairSW::compute(int eflag, int vflag)
       for (kk = jj+1; kk < numshort; kk++) {
         k = neighshort[kk];
         ktype = map[type[k]];
-        ikparam = elem2param[itype][ktype][ktype];
-        ijkparam = elem2param[itype][jtype][ktype];
+        ikparam = elem3param[itype][ktype][ktype];
+        ijkparam = elem3param[itype][jtype][ktype];
 
         delr2[0] = x[k][0] - xtmp;
         delr2[1] = x[k][1] - ytmp;
@@ -250,70 +241,14 @@ void PairSW::settings(int narg, char **/*arg*/)
 
 void PairSW::coeff(int narg, char **arg)
 {
-  int i,j,n;
-
   if (!allocated) allocate();
 
-  if (narg != 3 + atom->ntypes)
-    error->all(FLERR,"Incorrect args for pair coefficients");
-
-  // insure I,J args are * *
-
-  if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
-    error->all(FLERR,"Incorrect args for pair coefficients");
-
-  // read args that map atom types to elements in potential file
-  // map[i] = which element the Ith atom type is, -1 if "NULL"
-  // nelements = # of unique elements
-  // elements = list of element names
-
-  if (elements) {
-    for (i = 0; i < nelements; i++) delete [] elements[i];
-    delete [] elements;
-  }
-  elements = new char*[atom->ntypes];
-  for (i = 0; i < atom->ntypes; i++) elements[i] = nullptr;
-
-  nelements = 0;
-  for (i = 3; i < narg; i++) {
-    if (strcmp(arg[i],"NULL") == 0) {
-      map[i-2] = -1;
-      continue;
-    }
-    for (j = 0; j < nelements; j++)
-      if (strcmp(arg[i],elements[j]) == 0) break;
-    map[i-2] = j;
-    if (j == nelements) {
-      n = strlen(arg[i]) + 1;
-      elements[j] = new char[n];
-      strcpy(elements[j],arg[i]);
-      nelements++;
-    }
-  }
+  map_element2type(narg-3,arg+3);
 
   // read potential file and initialize potential parameters
 
   read_file(arg[2]);
   setup_params();
-
-  // clear setflag since coeff() called once with I,J = * *
-
-  n = atom->ntypes;
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      setflag[i][j] = 0;
-
-  // set setflag i,j for type pairs where both are mapped to elements
-
-  int count = 0;
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      if (map[i] >= 0 && map[j] >= 0) {
-        setflag[i][j] = 1;
-        count++;
-      }
-
-  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
 }
 
 /* ----------------------------------------------------------------------
@@ -451,12 +386,12 @@ void PairSW::setup_params()
   int i,j,k,m,n;
   double rtmp;
 
-  // set elem2param for all triplet combinations
+  // set elem3param for all triplet combinations
   // must be a single exact match to lines read from file
   // do not allow for ACB in place of ABC
 
-  memory->destroy(elem2param);
-  memory->create(elem2param,nelements,nelements,nelements,"pair:elem2param");
+  memory->destroy(elem3param);
+  memory->create(elem3param,nelements,nelements,nelements,"pair:elem3param");
 
   for (i = 0; i < nelements; i++)
     for (j = 0; j < nelements; j++)
@@ -470,7 +405,7 @@ void PairSW::setup_params()
           }
         }
         if (n < 0) error->all(FLERR,"Potential file is missing an entry");
-        elem2param[i][j][k] = n;
+        elem3param[i][j][k] = n;
       }
 
 
diff --git a/src/MANYBODY/pair_sw.h b/src/MANYBODY/pair_sw.h
index 4fdc538430..4e13caee85 100644
--- a/src/MANYBODY/pair_sw.h
+++ b/src/MANYBODY/pair_sw.h
@@ -50,12 +50,6 @@ class PairSW : public Pair {
 
  protected:
   double cutmax;                // max cutoff for all elements
-  int nelements;                // # of unique elements
-  char **elements;              // names of unique elements
-  int ***elem2param;            // mapping from element triplets to parameters
-  int *map;                     // mapping from atom types to elements
-  int nparams;                  // # of stored parameter sets
-  int maxparam;                 // max # of parameter sets
   Param *params;                // parameter set for an I-J-K interaction
   int maxshort;                 // size of short neighbor list array
   int *neighshort;              // short neighbor list array
diff --git a/src/MANYBODY/pair_tersoff.cpp b/src/MANYBODY/pair_tersoff.cpp
index dea01589a6..2a642e6244 100644
--- a/src/MANYBODY/pair_tersoff.cpp
+++ b/src/MANYBODY/pair_tersoff.cpp
@@ -54,12 +54,7 @@ PairTersoff::PairTersoff(LAMMPS *lmp) : Pair(lmp)
   centroidstressflag = CENTROID_NOTAVAIL;
   unit_convert_flag = utils::get_supported_conversions(utils::ENERGY);
 
-  nelements = 0;
-  elements = nullptr;
-  nparams = maxparam = 0;
   params = nullptr;
-  elem2param = nullptr;
-  map = nullptr;
 
   maxshort = 10;
   neighshort = nullptr;
@@ -73,17 +68,13 @@ PairTersoff::~PairTersoff()
 {
   if (copymode) return;
 
-  if (elements)
-    for (int i = 0; i < nelements; i++) delete [] elements[i];
-  delete [] elements;
   memory->destroy(params);
-  memory->destroy(elem2param);
+  memory->destroy(elem3param);
 
   if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
     memory->destroy(neighshort);
-    delete [] map;
   }
 }
 
@@ -204,7 +195,7 @@ void PairTersoff::eval()
       }
 
       jtype = map[type[j]];
-      iparam_ij = elem2param[itype][jtype][jtype];
+      iparam_ij = elem3param[itype][jtype][jtype];
       if (rsq >= params[iparam_ij].cutsq) continue;
 
       repulsive(&params[iparam_ij],rsq,fpair,EFLAG,evdwl);
@@ -231,7 +222,7 @@ void PairTersoff::eval()
     for (jj = 0; jj < numshort; jj++) {
       j = neighshort[jj];
       jtype = map[type[j]];
-      iparam_ij = elem2param[itype][jtype][jtype];
+      iparam_ij = elem3param[itype][jtype][jtype];
 
       delr1[0] = x[j][0] - xtmp;
       delr1[1] = x[j][1] - ytmp;
@@ -255,7 +246,7 @@ void PairTersoff::eval()
         if (jj == kk) continue;
         k = neighshort[kk];
         ktype = map[type[k]];
-        iparam_ijk = elem2param[itype][jtype][ktype];
+        iparam_ijk = elem3param[itype][jtype][ktype];
 
         delr2[0] = x[k][0] - xtmp;
         delr2[1] = x[k][1] - ytmp;
@@ -295,7 +286,7 @@ void PairTersoff::eval()
         if (jj == kk) continue;
         k = neighshort[kk];
         ktype = map[type[k]];
-        iparam_ijk = elem2param[itype][jtype][ktype];
+        iparam_ijk = elem3param[itype][jtype][ktype];
 
         delr2[0] = x[k][0] - xtmp;
         delr2[1] = x[k][1] - ytmp;
@@ -383,70 +374,14 @@ void PairTersoff::settings(int narg, char **arg)
 
 void PairTersoff::coeff(int narg, char **arg)
 {
-  int i,j,n;
-
   if (!allocated) allocate();
 
-  if (narg != 3 + atom->ntypes)
-    error->all(FLERR,"Incorrect args for pair coefficients");
-
-  // insure I,J args are * *
-
-  if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
-    error->all(FLERR,"Incorrect args for pair coefficients");
-
-  // read args that map atom types to elements in potential file
-  // map[i] = which element the Ith atom type is, -1 if "NULL"
-  // nelements = # of unique elements
-  // elements = list of element names
-
-  if (elements) {
-    for (i = 0; i < nelements; i++) delete [] elements[i];
-    delete [] elements;
-  }
-  elements = new char*[atom->ntypes];
-  for (i = 0; i < atom->ntypes; i++) elements[i] = nullptr;
-
-  nelements = 0;
-  for (i = 3; i < narg; i++) {
-    if (strcmp(arg[i],"NULL") == 0) {
-      map[i-2] = -1;
-      continue;
-    }
-    for (j = 0; j < nelements; j++)
-      if (strcmp(arg[i],elements[j]) == 0) break;
-    map[i-2] = j;
-    if (j == nelements) {
-      n = strlen(arg[i]) + 1;
-      elements[j] = new char[n];
-      strcpy(elements[j],arg[i]);
-      nelements++;
-    }
-  }
+  map_element2type(narg-3,arg+3);
 
   // read potential file and initialize potential parameters
 
   read_file(arg[2]);
   setup_params();
-
-  // clear setflag since coeff() called once with I,J = * *
-
-  n = atom->ntypes;
-  for (i = 1; i <= n; i++)
-    for (j = i; j <= n; j++)
-      setflag[i][j] = 0;
-
-  // set setflag i,j for type pairs where both are mapped to elements
-
-  int count = 0;
-  for (i = 1; i <= n; i++)
-    for (j = i; j <= n; j++)
-      if (map[i] >= 0 && map[j] >= 0) {
-        setflag[i][j] = 1;
-        count++;
-      }
-
-  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
 }
 
 /* ----------------------------------------------------------------------
@@ -598,12 +533,12 @@ void PairTersoff::setup_params()
 {
   int i,j,k,m,n;
 
-  // set elem2param for all element triplet combinations
+  // set elem3param for all element triplet combinations
   // must be a single exact match to lines read from file
   // do not allow for ACB in place of ABC
 
-  memory->destroy(elem2param);
-  memory->create(elem2param,nelements,nelements,nelements,"pair:elem2param");
+  memory->destroy(elem3param);
+  memory->create(elem3param,nelements,nelements,nelements,"pair:elem3param");
 
   for (i = 0; i < nelements; i++)
     for (j = 0; j < nelements; j++)
@@ -617,7 +552,7 @@ void PairTersoff::setup_params()
           }
         }
         if (n < 0) error->all(FLERR,"Potential file is missing an entry");
-        elem2param[i][j][k] = n;
+        elem3param[i][j][k] = n;
       }
 
 
diff --git a/src/MANYBODY/pair_tersoff.h b/src/MANYBODY/pair_tersoff.h
index 18c6ebc5f9..a4612d03be 100644
--- a/src/MANYBODY/pair_tersoff.h
+++ b/src/MANYBODY/pair_tersoff.h
@@ -59,13 +59,7 @@ class PairTersoff : public Pair {
   };
 
   Param *params;                // parameter set for an I-J-K interaction
-  char **elements;              // names of unique elements
-  int ***elem2param;            // mapping from element triplets to parameters
-  int *map;                     // mapping from atom types to elements
   double cutmax;                // max cutoff for all elements
-  int nelements;                // # of unique elements
-  int nparams;                  // # of stored parameter sets
-  int maxparam;                 // max # of parameter sets
   int maxshort;                 // size of short neighbor list array
   int *neighshort;              // short neighbor list array
 
diff --git a/src/MANYBODY/pair_tersoff_mod.cpp b/src/MANYBODY/pair_tersoff_mod.cpp
index 86994ccc0e..465bc0ebd0 100644
--- a/src/MANYBODY/pair_tersoff_mod.cpp
+++ b/src/MANYBODY/pair_tersoff_mod.cpp
@@ -163,12 +163,12 @@ void PairTersoffMOD::setup_params()
 {
   int i,j,k,m,n;
 
-  // set elem2param for all element triplet combinations
+  // set elem3param for all element triplet combinations
   // must be a single exact match to lines read from file
   // do not allow for ACB in place of ABC
 
-  memory->destroy(elem2param);
-  memory->create(elem2param,nelements,nelements,nelements,"pair:elem2param");
+  memory->destroy(elem3param);
+  memory->create(elem3param,nelements,nelements,nelements,"pair:elem3param");
 
   for (i = 0; i < nelements; i++)
     for (j = 0; j < nelements; j++)
@@ -182,7 +182,7 @@ void PairTersoffMOD::setup_params()
           }
         }
         if (n < 0) error->all(FLERR,"Potential file is missing an entry");
-        elem2param[i][j][k] = n;
+        elem3param[i][j][k] = n;
       }
 
 
diff --git a/src/MANYBODY/pair_vashishta.cpp b/src/MANYBODY/pair_vashishta.cpp
index 94f211dd95..cacfa7078e 100644
--- a/src/MANYBODY/pair_vashishta.cpp
+++ b/src/MANYBODY/pair_vashishta.cpp
@@ -48,12 +48,7 @@ PairVashishta::PairVashishta(LAMMPS *lmp) : Pair(lmp)
   centroidstressflag = CENTROID_NOTAVAIL;
   unit_convert_flag = utils::get_supported_conversions(utils::ENERGY);
 
-  nelements = 0;
-  elements = nullptr;
-  nparams = maxparam = 0;
   params = nullptr;
-  elem2param = nullptr;
-  map = nullptr;
 
   r0max = 0.0;
   maxshort = 10;
@@ -68,17 +63,13 @@ PairVashishta::~PairVashishta()
 {
   if (copymode) return;
 
-  if (elements)
-    for (int i = 0; i < nelements; i++) delete [] elements[i];
-  delete [] elements;
   memory->destroy(params);
-  memory->destroy(elem2param);
+  memory->destroy(elem3param);
 
   if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
     memory->destroy(neighshort);
-    delete [] map;
   }
 }
 
@@ -158,7 +149,7 @@ void PairVashishta::compute(int eflag, int vflag)
       }
 
       jtype = map[type[j]];
-      ijparam = elem2param[itype][jtype][jtype];
+      ijparam = elem3param[itype][jtype][jtype];
       if (rsq >= params[ijparam].cutsq) continue;
 
       twobody(&params[ijparam],rsq,fpair,eflag,evdwl);
@@ -179,7 +170,7 @@ void PairVashishta::compute(int eflag, int vflag)
     for (jj = 0; jj < jnumm1; jj++) {
       j = neighshort[jj];
       jtype = map[type[j]];
-      ijparam = elem2param[itype][jtype][jtype];
+      ijparam = elem3param[itype][jtype][jtype];
       delr1[0] = x[j][0] - xtmp;
       delr1[1] = x[j][1] - ytmp;
       delr1[2] = x[j][2] - ztmp;
@@ -192,8 +183,8 @@ void PairVashishta::compute(int eflag, int vflag)
       for (kk = jj+1; kk < numshort; kk++) {
         k = neighshort[kk];
         ktype = map[type[k]];
-        ikparam = elem2param[itype][ktype][ktype];
-        ijkparam = elem2param[itype][jtype][ktype];
+        ikparam = elem3param[itype][ktype][ktype];
+        ijkparam = elem3param[itype][jtype][ktype];
 
         delr2[0] = x[k][0] - xtmp;
         delr2[1] = x[k][1] - ytmp;
@@ -257,70 +248,14 @@ void PairVashishta::settings(int narg, char **/*arg*/)
 
 void PairVashishta::coeff(int narg, char **arg)
 {
-  int i,j,n;
-
   if (!allocated) allocate();
 
-  if (narg != 3 + atom->ntypes)
-    error->all(FLERR,"Incorrect args for pair coefficients");
-
-  // insure I,J args are * *
-
-  if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
-    error->all(FLERR,"Incorrect args for pair coefficients");
-
-  // read args that map atom types to elements in potential file
-  // map[i] = which element the Ith atom type is, -1 if "NULL"
-  // nelements = # of unique elements
-  // elements = list of element names
-
-  if (elements) {
-    for (i = 0; i < nelements; i++) delete [] elements[i];
-    delete [] elements;
-  }
-  elements = new char*[atom->ntypes];
-  for (i = 0; i < atom->ntypes; i++) elements[i] = nullptr;
-
-  nelements = 0;
-  for (i = 3; i < narg; i++) {
-    if (strcmp(arg[i],"NULL") == 0) {
-      map[i-2] = -1;
-      continue;
-    }
-    for (j = 0; j < nelements; j++)
-      if (strcmp(arg[i],elements[j]) == 0) break;
-    map[i-2] = j;
-    if (j == nelements) {
-      n = strlen(arg[i]) + 1;
-      elements[j] = new char[n];
-      strcpy(elements[j],arg[i]);
-      nelements++;
-    }
-  }
+  map_element2type(narg-3,arg+3);
 
   // read potential file and initialize potential parameters
 
   read_file(arg[2]);
   setup_params();
-
-  // clear setflag since coeff() called once with I,J = * *
-
-  n = atom->ntypes;
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      setflag[i][j] = 0;
-
-  // set setflag i,j for type pairs where both are mapped to elements
-
-  int count = 0;
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      if (map[i] >= 0 && map[j] >= 0) {
-        setflag[i][j] = 1;
-        count++;
-      }
-
-  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
 }
 
 /* ----------------------------------------------------------------------
@@ -465,12 +400,12 @@ void PairVashishta::setup_params()
 {
   int i,j,k,m,n;
 
-  // set elem2param for all triplet combinations
+  // set elem3param for all triplet combinations
   // must be a single exact match to lines read from file
   // do not allow for ACB in place of ABC
 
-  memory->destroy(elem2param);
-  memory->create(elem2param,nelements,nelements,nelements,"pair:elem2param");
+  memory->destroy(elem3param);
+  memory->create(elem3param,nelements,nelements,nelements,"pair:elem3param");
 
   for (i = 0; i < nelements; i++)
     for (j = 0; j < nelements; j++)
@@ -484,7 +419,7 @@ void PairVashishta::setup_params()
           }
         }
         if (n < 0) error->all(FLERR,"Potential file is missing an entry");
-        elem2param[i][j][k] = n;
+        elem3param[i][j][k] = n;
       }
 
   // compute parameter values derived from inputs
diff --git a/src/MANYBODY/pair_vashishta.h b/src/MANYBODY/pair_vashishta.h
index 19a8e01cd9..06c23b2384 100644
--- a/src/MANYBODY/pair_vashishta.h
+++ b/src/MANYBODY/pair_vashishta.h
@@ -48,12 +48,6 @@ class PairVashishta : public Pair {
   };
  protected:
   double cutmax;                // max cutoff for all elements
-  int nelements;                // # of unique elements
-  char **elements;              // names of unique elements
-  int ***elem2param;            // mapping from element triplets to parameters
-  int *map;                     // mapping from atom types to elements
-  int nparams;                  // # of stored parameter sets
-  int maxparam;                 // max # of parameter sets
   Param *params;                // parameter set for an I-J-K interaction
   double r0max;                 // largest value of r0
   int maxshort;                 // size of short neighbor list array
diff --git a/src/MANYBODY/pair_vashishta_table.cpp b/src/MANYBODY/pair_vashishta_table.cpp
index 76b44d8664..14dacdae3f 100644
--- a/src/MANYBODY/pair_vashishta_table.cpp
+++ b/src/MANYBODY/pair_vashishta_table.cpp
@@ -120,7 +120,7 @@ void PairVashishtaTable::compute(int eflag, int vflag)
       }
 
       jtype = map[type[j]];
-      ijparam = elem2param[itype][jtype][jtype];
+      ijparam = elem3param[itype][jtype][jtype];
       if (rsq >= params[ijparam].cutsq) continue;
 
       twobody_table(params[ijparam],rsq,fpair,eflag,evdwl);
@@ -141,7 +141,7 @@ void PairVashishtaTable::compute(int eflag, int vflag)
     for (jj = 0; jj < jnumm1; jj++) {
       j = neighshort[jj];
       jtype = map[type[j]];
-      ijparam = elem2param[itype][jtype][jtype];
+      ijparam = elem3param[itype][jtype][jtype];
       delr1[0] = x[j][0] - xtmp;
       delr1[1] = x[j][1] - ytmp;
       delr1[2] = x[j][2] - ztmp;
@@ -154,8 +154,8 @@ void PairVashishtaTable::compute(int eflag, int vflag)
       for (kk = jj+1; kk < numshort; kk++) {
         k = neighshort[kk];
         ktype = map[type[k]];
-        ikparam = elem2param[itype][ktype][ktype];
-        ijkparam = elem2param[itype][jtype][ktype];
+        ikparam = elem3param[itype][ktype][ktype];
+        ijkparam = elem3param[itype][jtype][ktype];
 
         delr2[0] = x[k][0] - xtmp;
         delr2[1] = x[k][1] - ytmp;
@@ -272,7 +272,7 @@ void PairVashishtaTable::create_tables()
 
   for (i = 0; i < nelements; i++) {
     for (j = 0; j < nelements; j++) {
-      int ijparam = elem2param[i][j][j];
+      int ijparam = elem3param[i][j][j];
       for (idx = 0; idx <= ntable; idx++) {
         rsq = tabinnersq + idx*deltaR2;
         PairVashishta::twobody(&params[ijparam],rsq,fpair,1,eng);
diff --git a/src/MC/fix_atom_swap.cpp b/src/MC/fix_atom_swap.cpp
index 16bb8b1aeb..954ce46aa6 100644
--- a/src/MC/fix_atom_swap.cpp
+++ b/src/MC/fix_atom_swap.cpp
@@ -18,30 +18,31 @@
 
 #include "fix_atom_swap.h"
 
+#include "angle.h"
+#include "atom.h"
+#include "bond.h"
+#include "comm.h"
+#include "compute.h"
+#include "dihedral.h"
+#include "domain.h"
+#include "error.h"
+#include "fix.h"
+#include "force.h"
+#include "group.h"
+#include "improper.h"
+#include "kspace.h"
+#include "memory.h"
+#include "modify.h"
+#include "neighbor.h"
+#include "pair.h"
+#include "random_park.h"
+#include "region.h"
+#include "update.h"
+
 #include <cmath>
 #include <cctype>
 #include <cfloat>
 #include <cstring>
-#include "atom.h"
-#include "update.h"
-#include "modify.h"
-#include "fix.h"
-#include "comm.h"
-#include "compute.h"
-#include "group.h"
-#include "domain.h"
-#include "region.h"
-#include "random_park.h"
-#include "force.h"
-#include "pair.h"
-#include "bond.h"
-#include "angle.h"
-#include "dihedral.h"
-#include "improper.h"
-#include "kspace.h"
-#include "memory.h"
-#include "error.h"
-#include "neighbor.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -138,9 +139,7 @@ void FixAtomSwap::options(int narg, char **arg)
       iregion = domain->find_region(arg[iarg+1]);
       if (iregion == -1)
         error->all(FLERR,"Region ID for fix atom/swap does not exist");
-      int n = strlen(arg[iarg+1]) + 1;
-      idregion = new char[n];
-      strcpy(idregion,arg[iarg+1]);
+      idregion = utils::strdup(arg[iarg+1]);
       regionflag = 1;
       iarg += 2;
     } else if (strcmp(arg[iarg],"ke") == 0) {
@@ -504,7 +503,7 @@ double FixAtomSwap::energy_full()
 
   if (force->pair) force->pair->compute(eflag,vflag);
 
-  if (atom->molecular) {
+  if (atom->molecular != Atom::ATOMIC) {
     if (force->bond) force->bond->compute(eflag,vflag);
     if (force->angle) force->angle->compute(eflag,vflag);
     if (force->dihedral) force->dihedral->compute(eflag,vflag);
diff --git a/src/MC/fix_bond_break.cpp b/src/MC/fix_bond_break.cpp
index ba19cfaf69..8974b9039f 100644
--- a/src/MC/fix_bond_break.cpp
+++ b/src/MC/fix_bond_break.cpp
@@ -80,7 +80,7 @@ FixBondBreak::FixBondBreak(LAMMPS *lmp, int narg, char **arg) :
 
   // error check
 
-  if (atom->molecular != 1)
+  if (atom->molecular != Atom::MOLECULAR)
     error->all(FLERR,"Cannot use fix bond/break with non-molecular systems");
 
   // initialize Marsaglia RNG with processor-unique seed
@@ -143,7 +143,7 @@ int FixBondBreak::setmask()
 
 void FixBondBreak::init()
 {
-  if (strstr(update->integrate_style,"respa"))
+  if (utils::strmatch(update->integrate_style,"^respa"))
     nlevels_respa = ((Respa *) update->integrate)->nlevels;
 
   // enable angle/dihedral/improper breaking if any defined
diff --git a/src/MC/fix_bond_create.cpp b/src/MC/fix_bond_create.cpp
index bcf7a7a843..634837595b 100644
--- a/src/MC/fix_bond_create.cpp
+++ b/src/MC/fix_bond_create.cpp
@@ -148,7 +148,7 @@ FixBondCreate::FixBondCreate(LAMMPS *lmp, int narg, char **arg) :
 
   // error check
 
-  if (atom->molecular != 1)
+  if (atom->molecular != Atom::MOLECULAR)
     error->all(FLERR,"Cannot use fix bond/create with non-molecular systems");
   if (iatomtype == jatomtype &&
       ((imaxbond != jmaxbond) || (inewtype != jnewtype)))
@@ -232,7 +232,7 @@ int FixBondCreate::setmask()
 
 void FixBondCreate::init()
 {
-  if (strstr(update->integrate_style,"respa"))
+  if (utils::strmatch(update->integrate_style,"^respa"))
     nlevels_respa = ((Respa *) update->integrate)->nlevels;
 
   // check cutoff for iatomtype,jatomtype
diff --git a/src/MC/fix_bond_swap.cpp b/src/MC/fix_bond_swap.cpp
index 51334d6149..1f3026888a 100644
--- a/src/MC/fix_bond_swap.cpp
+++ b/src/MC/fix_bond_swap.cpp
@@ -13,27 +13,27 @@
 
 #include "fix_bond_swap.h"
 
-#include <cmath>
-#include <cstring>
-#include "atom.h"
-#include "force.h"
-#include "pair.h"
-#include "bond.h"
 #include "angle.h"
-#include "neighbor.h"
+#include "atom.h"
+#include "bond.h"
+#include "citeme.h"
+#include "comm.h"
+#include "compute.h"
+#include "domain.h"
+#include "error.h"
+#include "force.h"
+#include "memory.h"
+#include "modify.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
-#include "comm.h"
-#include "domain.h"
-#include "modify.h"
-#include "compute.h"
+#include "neighbor.h"
+#include "pair.h"
 #include "random_mars.h"
-#include "citeme.h"
-#include "memory.h"
-#include "error.h"
-
 #include "update.h"
 
+#include <cmath>
+#include <cstring>
+
 using namespace LAMMPS_NS;
 using namespace FixConst;
 
@@ -80,17 +80,14 @@ FixBondSwap::FixBondSwap(LAMMPS *lmp, int narg, char **arg) :
 
   // error check
 
-  if (atom->molecular != 1)
+  if (atom->molecular != Atom::MOLECULAR)
     error->all(FLERR,"Cannot use fix bond/swap with non-molecular systems");
 
   // create a new compute temp style
   // id = fix-ID + temp, compute group = fix group
 
-  std::string cmd = id + std::string("_temp");
-  id_temp = new char[cmd.size()+1];
-  strcpy(id_temp,cmd.c_str());
-
-  modify->add_compute(cmd + " all temp");
+  id_temp = utils::strdup(std::string(id) + "_temp");
+  modify->add_compute(fmt::format("{} all temp",id_temp));
   tflag = 1;
 
   // initialize atom list
@@ -642,9 +639,7 @@ int FixBondSwap::modify_param(int narg, char **arg)
       tflag = 0;
     }
     delete [] id_temp;
-    int n = strlen(arg[1]) + 1;
-    id_temp = new char[n];
-    strcpy(id_temp,arg[1]);
+    id_temp = utils::strdup(arg[1]);
 
     int icompute = modify->find_compute(id_temp);
     if (icompute < 0)
diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp
index 1e607c9752..b946615b04 100644
--- a/src/MC/fix_gcmc.cpp
+++ b/src/MC/fix_gcmc.cpp
@@ -17,32 +17,33 @@
 
 #include "fix_gcmc.h"
 
-#include <cmath>
-#include <cstring>
+#include "angle.h"
 #include "atom.h"
 #include "atom_vec.h"
-#include "molecule.h"
-#include "update.h"
-#include "modify.h"
-#include "fix.h"
+#include "bond.h"
 #include "comm.h"
 #include "compute.h"
-#include "group.h"
-#include "domain.h"
-#include "region.h"
-#include "random_park.h"
-#include "force.h"
-#include "pair.h"
-#include "bond.h"
-#include "angle.h"
 #include "dihedral.h"
+#include "domain.h"
+#include "error.h"
+#include "fix.h"
+#include "force.h"
+#include "group.h"
 #include "improper.h"
 #include "kspace.h"
-#include "math_extra.h"
 #include "math_const.h"
+#include "math_extra.h"
 #include "memory.h"
-#include "error.h"
+#include "modify.h"
+#include "molecule.h"
 #include "neighbor.h"
+#include "pair.h"
+#include "random_park.h"
+#include "region.h"
+#include "update.h"
+
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -301,9 +302,7 @@ void FixGCMC::options(int narg, char **arg)
       iregion = domain->find_region(arg[iarg+1]);
       if (iregion == -1)
         error->all(FLERR,"Region ID for fix gcmc does not exist");
-      int n = strlen(arg[iarg+1]) + 1;
-      idregion = new char[n];
-      strcpy(idregion,arg[iarg+1]);
+      idregion = utils::strdup(arg[iarg+1]);
       regionflag = 1;
       iarg += 2;
     } else if (strcmp(arg[iarg],"maxangle") == 0) {
@@ -327,18 +326,14 @@ void FixGCMC::options(int narg, char **arg)
       iarg += 2;
     } else if (strcmp(arg[iarg],"rigid") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix gcmc command");
-      int n = strlen(arg[iarg+1]) + 1;
       delete [] idrigid;
-      idrigid = new char[n];
-      strcpy(idrigid,arg[iarg+1]);
+      idrigid = utils::strdup(arg[iarg+1]);
       rigidflag = 1;
       iarg += 2;
     } else if (strcmp(arg[iarg],"shake") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix gcmc command");
-      int n = strlen(arg[iarg+1]) + 1;
       delete [] idshake;
-      idshake = new char[n];
-      strcpy(idshake,arg[iarg+1]);
+      idshake = utils::strdup(arg[iarg+1]);
       shakeflag = 1;
       iarg += 2;
     } else if (strcmp(arg[iarg],"full_energy") == 0) {
@@ -353,9 +348,7 @@ void FixGCMC::options(int narg, char **arg)
                            ngroupsmax*sizeof(char *),
                            "fix_gcmc:groupstrings");
       }
-      int n = strlen(arg[iarg+1]) + 1;
-      groupstrings[ngroups] = new char[n];
-      strcpy(groupstrings[ngroups],arg[iarg+1]);
+      groupstrings[ngroups] = utils::strdup(arg[iarg+1]);
       ngroups++;
       iarg += 2;
     } else if (strcmp(arg[iarg],"grouptype") == 0) {
@@ -370,9 +363,7 @@ void FixGCMC::options(int narg, char **arg)
                            "fix_gcmc:grouptypestrings");
       }
       grouptypes[ngrouptypes] = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
-      int n = strlen(arg[iarg+2]) + 1;
-      grouptypestrings[ngrouptypes] = new char[n];
-      strcpy(grouptypestrings[ngrouptypes],arg[iarg+2]);
+      grouptypestrings[ngrouptypes] = utils::strdup(arg[iarg+2]);
       ngrouptypes++;
       iarg += 3;
     } else if (strcmp(arg[iarg],"intra_energy") == 0) {
@@ -2318,7 +2309,7 @@ double FixGCMC::energy_full()
 
   if (force->pair) force->pair->compute(eflag,vflag);
 
-  if (atom->molecular) {
+  if (atom->molecular != Atom::ATOMIC) {
     if (force->bond) force->bond->compute(eflag,vflag);
     if (force->angle) force->angle->compute(eflag,vflag);
     if (force->dihedral) force->dihedral->compute(eflag,vflag);
@@ -2330,7 +2321,9 @@ double FixGCMC::energy_full()
   // unlike Verlet, not performing a reverse_comm() or forces here
   // b/c GCMC does not care about forces
   // don't think it will mess up energy due to any post_force() fixes
+  // but Modify::pre_reverse() is needed for USER-INTEL
 
+  if (modify->n_pre_reverse) modify->pre_reverse(eflag,vflag);
   if (modify->n_post_force) modify->post_force(vflag);
   if (modify->n_end_of_step) modify->end_of_step();
 
diff --git a/src/MC/fix_tfmc.cpp b/src/MC/fix_tfmc.cpp
index 5129f2d348..4d481e7d68 100644
--- a/src/MC/fix_tfmc.cpp
+++ b/src/MC/fix_tfmc.cpp
@@ -56,6 +56,7 @@ FixTFMC::FixTFMC(LAMMPS *lmp, int narg, char **arg) :
 
   comflag = 0;
   rotflag = 0;
+  xflag = yflag = zflag = 0;
 
   int iarg = 6;
   while (iarg < narg) {
diff --git a/src/MC/fix_widom.cpp b/src/MC/fix_widom.cpp
index 45f3ee5823..e898196e14 100644
--- a/src/MC/fix_widom.cpp
+++ b/src/MC/fix_widom.cpp
@@ -224,9 +224,7 @@ void FixWidom::options(int narg, char **arg)
       iregion = domain->find_region(arg[iarg+1]);
       if (iregion == -1)
         error->all(FLERR,"Region ID for fix widom does not exist");
-      int n = strlen(arg[iarg+1]) + 1;
-      idregion = new char[n];
-      strcpy(idregion,arg[iarg+1]);
+      idregion = utils::strdup(arg[iarg+1]);
       regionflag = 1;
       iarg += 2;
     } else if (strcmp(arg[iarg],"charge") == 0) {
@@ -1045,7 +1043,7 @@ double FixWidom::energy_full()
 
   if (force->pair) force->pair->compute(eflag,vflag);
 
-  if (atom->molecular) {
+  if (atom->molecular != Atom::ATOMIC) {
     if (force->bond) force->bond->compute(eflag,vflag);
     if (force->angle) force->angle->compute(eflag,vflag);
     if (force->dihedral) force->dihedral->compute(eflag,vflag);
@@ -1057,7 +1055,9 @@ double FixWidom::energy_full()
   // unlike Verlet, not performing a reverse_comm() or forces here
   // b/c Widom does not care about forces
   // don't think it will mess up energy due to any post_force() fixes
+  // but Modify::pre_reverse() is needed for USER-INTEL
 
+  if (modify->n_pre_reverse) modify->pre_reverse(eflag,vflag);
   if (modify->n_pre_force) modify->pre_force(vflag);
   if (modify->n_end_of_step) modify->end_of_step();
 
diff --git a/src/MISC/compute_ti.cpp b/src/MISC/compute_ti.cpp
index e81dd81c86..5ba85679a3 100644
--- a/src/MISC/compute_ti.cpp
+++ b/src/MISC/compute_ti.cpp
@@ -17,17 +17,17 @@
 
 #include "compute_ti.h"
 
-#include <cstring>
 #include "atom.h"
-#include "update.h"
 #include "domain.h"
-#include "force.h"
-#include "pair.h"
-#include "kspace.h"
-#include "input.h"
-#include "variable.h"
 #include "error.h"
+#include "force.h"
+#include "input.h"
+#include "kspace.h"
+#include "pair.h"
+#include "update.h"
+#include "variable.h"
 
+#include <cstring>
 
 using namespace LAMMPS_NS;
 
@@ -77,21 +77,15 @@ ComputeTI::ComputeTI(LAMMPS *lmp, int narg, char **arg) :
     else if (strcmp(arg[iarg],"tail") == 0) which[nterms] = TAIL;
     else which[nterms] = PAIR;
 
-    int n = strlen(arg[iarg]) + 1;
-    pstyle[nterms] = new char[n];
-    strcpy(pstyle[nterms],arg[iarg]);
+    pstyle[nterms] = utils::strdup(arg[iarg]);
     utils::bounds(FLERR,arg[iarg+1],1,atom->ntypes,ilo[nterms],ihi[nterms],error);
     iarg += 1;
 
     if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) {
-      int n = strlen(&arg[iarg+1][2]) + 1;
-      var1[nterms] = new char[n];
-      strcpy(var1[nterms],&arg[iarg+1][2]);
+      var1[nterms] = utils::strdup(&arg[iarg+1][2]);
     } else error->all(FLERR,"Illegal compute ti command");
     if (strstr(arg[iarg+2],"v_") == arg[iarg+2]) {
-      int n = strlen(&arg[iarg+2][2]) + 1;
-      var2[nterms] = new char[n];
-      strcpy(var2[nterms],&arg[iarg+2][2]);
+      var2[nterms] = utils::strdup(&arg[iarg+2][2]);
     } else error->all(FLERR,"Illegal compute ti command");
 
     nterms++;
diff --git a/src/MISC/fix_deposit.cpp b/src/MISC/fix_deposit.cpp
index 28e64b7957..6af537f6f4 100644
--- a/src/MISC/fix_deposit.cpp
+++ b/src/MISC/fix_deposit.cpp
@@ -292,6 +292,14 @@ void FixDeposit::init()
   }
 }
 
+/* ---------------------------------------------------------------------- */
+
+void FixDeposit::setup_pre_exchange()
+{
+  if (ninserted < ninsert) next_reneighbor = update->ntimestep+1;
+  else next_reneighbor = 0;
+}
+
 /* ----------------------------------------------------------------------
    perform particle insertion
 ------------------------------------------------------------------------- */
@@ -689,9 +697,7 @@ void FixDeposit::options(int narg, char **arg)
       iregion = domain->find_region(arg[iarg+1]);
       if (iregion == -1)
         error->all(FLERR,"Region ID for fix deposit does not exist");
-      int n = strlen(arg[iarg+1]) + 1;
-      idregion = new char[n];
-      strcpy(idregion,arg[iarg+1]);
+      idregion = utils::strdup(arg[iarg+1]);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"mol") == 0) {
@@ -720,18 +726,14 @@ void FixDeposit::options(int narg, char **arg)
       iarg += nmol+1;
     } else if (strcmp(arg[iarg],"rigid") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix deposit command");
-      int n = strlen(arg[iarg+1]) + 1;
       delete [] idrigid;
-      idrigid = new char[n];
-      strcpy(idrigid,arg[iarg+1]);
+      idrigid = utils::strdup(arg[iarg+1]);
       rigidflag = 1;
       iarg += 2;
     } else if (strcmp(arg[iarg],"shake") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix deposit command");
-      int n = strlen(arg[iarg+1]) + 1;
       delete [] idshake;
-      idshake = new char[n];
-      strcpy(idshake,arg[iarg+1]);
+      idshake = utils::strdup(arg[iarg+1]);
       shakeflag = 1;
       iarg += 2;
 
@@ -833,7 +835,7 @@ void FixDeposit::write_restart(FILE *fp)
   double list[5];
   list[n++] = random->state();
   list[n++] = ninserted;
-  list[n++] = nfirst;
+  list[n++] = ubuf(nfirst).d;
   list[n++] = ubuf(next_reneighbor).d;
   list[n++] = ubuf(update->ntimestep).d;
 
@@ -853,12 +855,12 @@ void FixDeposit::restart(char *buf)
   int n = 0;
   double *list = (double *) buf;
 
-  seed = static_cast<int> (list[n++]);
-  ninserted = static_cast<int> (list[n++]);
-  nfirst = static_cast<int> (list[n++]);
-  next_reneighbor = (bigint) ubuf(list[n++]).i;
+  seed = static_cast<int>(list[n++]);
+  ninserted = static_cast<int>(list[n++]);
+  nfirst = static_cast<bigint>(ubuf(list[n++]).i);
+  next_reneighbor = static_cast<bigint>(ubuf(list[n++]).i);
 
-  bigint ntimestep_restart = (bigint) ubuf(list[n++]).i;
+  bigint ntimestep_restart = static_cast<bigint>(ubuf(list[n++]).i);
   if (ntimestep_restart != update->ntimestep)
     error->all(FLERR,"Must not reset timestep when restarting this fix");
 
diff --git a/src/MISC/fix_deposit.h b/src/MISC/fix_deposit.h
index 92ecdd9efd..12543fc2f3 100644
--- a/src/MISC/fix_deposit.h
+++ b/src/MISC/fix_deposit.h
@@ -30,6 +30,7 @@ class FixDeposit : public Fix {
   ~FixDeposit();
   int setmask();
   void init();
+  void setup_pre_exchange();
   void pre_exchange();
   void write_restart(FILE *);
   void restart(char *);
@@ -54,7 +55,8 @@ class FixDeposit : public Fix {
   class Fix *fixrigid,*fixshake;
   double oneradius;
 
-  int nfirst,ninserted;
+  int ninserted;
+  bigint nfirst;
   tagint maxtag_all,maxmol_all;
   class RanPark *random;
 
diff --git a/src/MISC/fix_efield.cpp b/src/MISC/fix_efield.cpp
index 1181f554cf..5eb3caf5ea 100644
--- a/src/MISC/fix_efield.cpp
+++ b/src/MISC/fix_efield.cpp
@@ -209,7 +209,7 @@ void FixEfield::init()
       update->whichflag == 2 && estyle == NONE)
     error->all(FLERR,"Must use variable energy with fix efield");
 
-  if (strstr(update->integrate_style,"respa")) {
+  if (utils::strmatch(update->integrate_style,"^respa")) {
     ilevel_respa = ((Respa *) update->integrate)->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
@@ -219,7 +219,7 @@ void FixEfield::init()
 
 void FixEfield::setup(int vflag)
 {
-  if (strstr(update->integrate_style,"verlet"))
+  if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
     ((Respa *) update->integrate)->copy_flevel_f(ilevel_respa);
diff --git a/src/MISC/fix_evaporate.cpp b/src/MISC/fix_evaporate.cpp
index d0e016b554..2a11d1675a 100644
--- a/src/MISC/fix_evaporate.cpp
+++ b/src/MISC/fix_evaporate.cpp
@@ -44,9 +44,7 @@ FixEvaporate::FixEvaporate(LAMMPS *lmp, int narg, char **arg) :
   nevery = utils::inumeric(FLERR,arg[3],false,lmp);
   nflux = utils::inumeric(FLERR,arg[4],false,lmp);
   iregion = domain->find_region(arg[5]);
-  int n = strlen(arg[5]) + 1;
-  idregion = new char[n];
-  strcpy(idregion,arg[5]);
+  idregion = utils::strdup(arg[5]);
   int seed = utils::inumeric(FLERR,arg[6],false,lmp);
 
   if (nevery <= 0 || nflux <= 0)
diff --git a/src/MISC/fix_gld.cpp b/src/MISC/fix_gld.cpp
index 3f6c3da258..d0ad26c740 100644
--- a/src/MISC/fix_gld.cpp
+++ b/src/MISC/fix_gld.cpp
@@ -206,7 +206,7 @@ void FixGLD::init()
   dtv = update->dt;
   dtf = 0.5 * update->dt * force->ftm2v;
 
-  if (strstr(update->integrate_style,"respa"))
+  if (utils::strmatch(update->integrate_style,"^respa"))
     step_respa = ((Respa *) update->integrate)->step;
 }
 
diff --git a/src/MISC/fix_oneway.cpp b/src/MISC/fix_oneway.cpp
index a2e612730c..7e655e60c6 100644
--- a/src/MISC/fix_oneway.cpp
+++ b/src/MISC/fix_oneway.cpp
@@ -42,9 +42,7 @@ FixOneWay::FixOneWay(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
   nevery = utils::inumeric(FLERR,arg[3],false,lmp);
   if (nevery < 1) error->all(FLERR,"Illegal fix oneway command");
 
-  int len = strlen(arg[4]);
-  regionstr = new char[len+1];
-  strcpy(regionstr,arg[4]);
+  regionstr = utils::strdup(arg[4]);
 
   if (strcmp(arg[5], "x") == 0) direction = X|PLUS;
   if (strcmp(arg[5], "X") == 0) direction = X|PLUS;
diff --git a/src/MISC/fix_orient_bcc.cpp b/src/MISC/fix_orient_bcc.cpp
index 186e651504..520940f2f0 100644
--- a/src/MISC/fix_orient_bcc.cpp
+++ b/src/MISC/fix_orient_bcc.cpp
@@ -82,19 +82,11 @@ FixOrientBCC::FixOrientBCC(LAMMPS *lmp, int narg, char **arg) :
   uxif_high = utils::numeric(FLERR,arg[8],false,lmp);
 
   if (direction_of_motion == 0) {
-    int n = strlen(arg[9]) + 1;
-    chifilename = new char[n];
-    strcpy(chifilename,arg[9]);
-    n = strlen(arg[10]) + 1;
-    xifilename = new char[n];
-    strcpy(xifilename,arg[10]);
+    chifilename = utils::strdup(arg[9]);
+    xifilename = utils::strdup(arg[10]);
   } else if (direction_of_motion == 1) {
-    int n = strlen(arg[9]) + 1;
-    xifilename = new char[n];
-    strcpy(xifilename,arg[9]);
-    n = strlen(arg[10]) + 1;
-    chifilename = new char[n];
-    strcpy(chifilename,arg[10]);
+    xifilename = utils::strdup(arg[9]);
+    chifilename = utils::strdup(arg[10]);
   } else error->all(FLERR,"Illegal fix orient/bcc command");
 
   // initializations
@@ -210,7 +202,7 @@ int FixOrientBCC::setmask()
 
 void FixOrientBCC::init()
 {
-  if (strstr(update->integrate_style,"respa")) {
+  if (utils::strmatch(update->integrate_style,"^respa")) {
     ilevel_respa = ((Respa *) update->integrate)->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
@@ -236,7 +228,7 @@ void FixOrientBCC::init_list(int /*id*/, NeighList *ptr)
 
 void FixOrientBCC::setup(int vflag)
 {
-  if (strstr(update->integrate_style,"verlet"))
+  if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
     ((Respa *) update->integrate)->copy_flevel_f(ilevel_respa);
diff --git a/src/MISC/fix_orient_fcc.cpp b/src/MISC/fix_orient_fcc.cpp
index 04eae4ac3e..c94e91a0b5 100644
--- a/src/MISC/fix_orient_fcc.cpp
+++ b/src/MISC/fix_orient_fcc.cpp
@@ -80,19 +80,11 @@ FixOrientFCC::FixOrientFCC(LAMMPS *lmp, int narg, char **arg) :
   uxif_high = utils::numeric(FLERR,arg[8],false,lmp);
 
   if (direction_of_motion == 0) {
-    int n = strlen(arg[9]) + 1;
-    chifilename = new char[n];
-    strcpy(chifilename,arg[9]);
-    n = strlen(arg[10]) + 1;
-    xifilename = new char[n];
-    strcpy(xifilename,arg[10]);
+    chifilename = utils::strdup(arg[9]);
+    xifilename = utils::strdup(arg[10]);
   } else if (direction_of_motion == 1) {
-    int n = strlen(arg[9]) + 1;
-    xifilename = new char[n];
-    strcpy(xifilename,arg[9]);
-    n = strlen(arg[10]) + 1;
-    chifilename = new char[n];
-    strcpy(chifilename,arg[10]);
+    xifilename = utils::strdup(arg[9]);
+    chifilename = utils::strdup(arg[10]);
   } else error->all(FLERR,"Illegal fix orient/fcc command");
 
   // initializations
@@ -208,7 +200,7 @@ int FixOrientFCC::setmask()
 
 void FixOrientFCC::init()
 {
-  if (strstr(update->integrate_style,"respa")) {
+  if (utils::strmatch(update->integrate_style,"^respa")) {
     ilevel_respa = ((Respa *) update->integrate)->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
@@ -234,7 +226,7 @@ void FixOrientFCC::init_list(int /*id*/, NeighList *ptr)
 
 void FixOrientFCC::setup(int vflag)
 {
-  if (strstr(update->integrate_style,"verlet"))
+  if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
     ((Respa *) update->integrate)->copy_flevel_f(ilevel_respa);
diff --git a/src/MISC/fix_ttm.cpp b/src/MISC/fix_ttm.cpp
index 4658c0c943..da71d736c2 100644
--- a/src/MISC/fix_ttm.cpp
+++ b/src/MISC/fix_ttm.cpp
@@ -207,7 +207,7 @@ void FixTTM::init()
       for (int iznode = 0; iznode < nznodes; iznode++)
         net_energy_transfer_all[ixnode][iynode][iznode] = 0;
 
-  if (strstr(update->integrate_style,"respa"))
+  if (utils::strmatch(update->integrate_style,"^respa"))
     nlevels_respa = ((Respa *) update->integrate)->nlevels;
 }
 
diff --git a/src/MLIAP/README b/src/MLIAP/README
deleted file mode 100644
index 1ff1e250c5..0000000000
--- a/src/MLIAP/README
+++ /dev/null
@@ -1,57 +0,0 @@
-This package provides a general interface to families of
-machine-learning interatomic potentials (MLIAPs). This interface consists
-of a mliap pair style and a mliap compute.
-
-The mliap pair style is used when running simulations with energies and
-forces calculated by an MLIAP. The interface allows separate
-definitions of the interatomic potential functional form (*model*)
-and the geometric quantities that characterize the atomic positions
-(*descriptor*). By defining *model* and *descriptor* separately,
-it is possible to use many different models with a given descriptor,
-or many different descriptors with a given model. The pair_style
-supports the following models: *linear*, *quadratic*, and
-*mliappy* (general Python interface to things like PyTorch, see below
-for build instructions).
-It currently supports only one class of descriptors,
-*sna*, the SNAP descriptors, including the
-linear, quadratic, and chem variants.
-It is straightforward to add new descriptor and model
-styles.
-
-The mliap compute style provides gradients of the energy, force,
-and stress tensor w.r.t. model parameters.
-These are useful when training MLIAPs to match target data.
-Any *model or *descriptor* that has been implemented for the
-*mliap* pair style can also be accessed by the *mliap* compute.
-In addition to the energy, force, and stress gradients, w.r.t.
-each *model* parameter, the compute also calculates the energy,
-force, and stress contributions from a user-specified
-reference potential.
-
-To see how this command
-can be used within a Python workflow to train machine-learning interatomic
-potentials, see the examples in FitSNAP https://github.com/FitSNAP/FitSNAP.
-
-*Additional instructions for building MLIAP with Python support enabled*
-
-The *mliappy* energy model requires that the MLIAP package
-be compiled with Python support enabled.
-This extension, written by Nick Lubbers (LANL),
-provides a coupling to PyTorch and other Python modules.
-This should be automatically
-enabled by default if the prerequisite software is installed.  It can be
-enforced during CMake configuration by setting the variable
-MLIAP_ENABLE_PYTHON=yes or for conventional build by adding -DMLIAP_PYTHON
-to the LMP_INC variable in your makefile and running the cythonize script
-on the .pyx file(s) copied to the src folder.
-
-This requires to also install the PYTHON package and have the cython
-(https://cython.org) software installed.  During configuration/compilation
-the cythonize script will be used to convert the provided .pyx file(s)
-to C++ code.  Please do not run the cythonize script in the src/MLIAP folder.
-If you have done so by accident, you need to delete the generated .cpp and .h
-file(s) in the src/MLIAP folder or there may be problems during compilation.
-
-More information on building LAMMPS with this package is here:
-
-https://lammps.sandia.gov/doc/Build_extras.html#mliap
diff --git a/src/MLIAP/README.md b/src/MLIAP/README.md
new file mode 100644
index 0000000000..c311168263
--- /dev/null
+++ b/src/MLIAP/README.md
@@ -0,0 +1,41 @@
+This package provides a general interface to families of machine-learning interatomic potentials (MLIAPs).
+This interface consists of a `mliap pair style` and a `mliap compute`.
+The `mliap pair style` is used when running simulations with energies and
+forces calculated by an MLIAP. The interface allows separate
+definitions of the interatomic potential functional form (`model`)
+and the geometric quantities that characterize the atomic positions
+(`descriptor`). By defining `model` and `descriptor` separately,
+it is possible to use many different models with a given descriptor,
+or many different descriptors with a given model. The pair_style
+supports the following models:
+
+- `linear`,
+- `quadratic`,
+- `nn` (neural networks)
+- `mliappy` (general Python interface to things like PyTorch).
+
+It currently supports only one class of descriptors, `sna`, the SNAP descriptors.
+It is straightforward to add new descriptor and model styles.
+
+The `mliap compute` style provides gradients of the energy, force,
+and stress tensor w.r.t. model parameters.
+These are useful when training MLIAPs to match target data.
+Any `model` or `descriptor` that has been implemented for the
+`mliap` pair style can also be accessed by the `mliap` compute.
+In addition to the energy, force, and stress gradients, w.r.t.
+each `model` parameter, the compute also calculates the energy,
+force, and stress contributions from a user-specified
+reference potential.
+
+## Generating the model files from the third-party packages
+- To train the `linear` and `quadratic` models with the SNAP descriptors, see the examples in [FitSNAP](https://github.com/FitSNAP/FitSNAP).
+- To train the `nn` model with the SNAP descriptors, check the examples in [PyXtal\_FF](https://github.com/qzhu2017/PyXtal_FF).
+
+## Building MLIAP with Python support
+
+The `mliappy` energy model requires that the MLIAP package be compiled with Python support enabled. This extension, written by Nick Lubbers (LANL), provides a coupling to PyTorch and other Python modules. This should be automatically enabled by default if the prerequisite software is installed. It can be enforced during CMake configuration by setting the variable `MLIAP_ENABLE_PYTHON=yes` or for conventional build by adding `-DMLIAP_PYTHON` to the `LMP_INC` variable in your makefile and running the cythonize script on the .pyx file(s) copied to the src folder.
+
+This requires to also install the PYTHON package and have the [cython](https://cython.org) software installed. During configuration/compilation
+the cythonize script will be used to convert the provided .pyx file(s) to C++ code.  Please do not run the cythonize script in the src/MLIAP folder. If you have done so by accident, you need to delete the generated .cpp and .h file(s) in the src/MLIAP folder or there may be problems during compilation.
+
+More information on building LAMMPS with this package is [here](https://lammps.sandia.gov/doc/Build_extras.html#mliap).
diff --git a/src/MLIAP/compute_mliap.cpp b/src/MLIAP/compute_mliap.cpp
index f119a64a49..ce271c4480 100644
--- a/src/MLIAP/compute_mliap.cpp
+++ b/src/MLIAP/compute_mliap.cpp
@@ -215,7 +215,7 @@ void ComputeMLIAP::init_list(int /*id*/, NeighList *ptr)
 
 void ComputeMLIAP::compute_array()
 {
-  int ntotal = atom->nlocal + atom->nghost;
+  int nall = atom->nlocal + atom->nghost;
   invoked_array = update->ntimestep;
 
   // clear global array
@@ -261,7 +261,7 @@ void ComputeMLIAP::compute_array()
   for (int ielem = 0; ielem < data->nelements; ielem++) {
     const int elemoffset = data->nparams*ielem;
     for (int jparam = 0; jparam < data->nparams; jparam++) {
-      for (int i = 0; i < ntotal; i++) {
+      for (int i = 0; i < nall; i++) {
         double *gradforcei = data->gradforce[i]+elemoffset;
         tagint irow = 3*(atom->tag[i]-1)+1;
         mliaparray[irow][jparam+elemoffset] += gradforcei[jparam];
@@ -307,7 +307,7 @@ void ComputeMLIAP::compute_array()
   // switch to Voigt notation
 
   c_virial->compute_vector();
-  irow += 3*data->natoms_array;
+  irow += 3*data->natoms;
   mliaparrayall[irow++][lastcol] = c_virial->vector[0];
   mliaparrayall[irow++][lastcol] = c_virial->vector[1];
   mliaparrayall[irow++][lastcol] = c_virial->vector[2];
@@ -325,7 +325,7 @@ void ComputeMLIAP::compute_array()
   void ComputeMLIAP::dbdotr_compute()
 {
   double **x = atom->x;
-  int irow0 = 1+data->ndims_force*data->natoms_array;
+  int irow0 = 1+data->ndims_force*data->natoms;
 
   // sum over bispectrum contributions to forces
   // on all particles including ghosts
diff --git a/src/MLIAP/mliap_data.cpp b/src/MLIAP/mliap_data.cpp
index 8eff580dd7..0f23100a46 100644
--- a/src/MLIAP/mliap_data.cpp
+++ b/src/MLIAP/mliap_data.cpp
@@ -18,6 +18,7 @@
 #include "mliap_data.h"
 
 #include "atom.h"
+#include "error.h"
 #include "memory.h"
 #include "mliap_descriptor.h"
 #include "mliap_model.h"
@@ -50,12 +51,18 @@ MLIAPData::MLIAPData(LAMMPS *lmp, int gradgradflag_in, int *map_in,
   ndims_virial = 6;
   yoffset = nparams*nelements;
   zoffset = 2*yoffset;
-  natoms_array = atom->natoms;
-  size_array_rows = 1+ndims_force*natoms_array+ndims_virial;
+  natoms = atom->natoms;
+
+  // must check before assigning bigint expression to regular int
+
+  if (1+ndims_force*natoms+ndims_virial > MAXSMALLINT)
+    error->all(FLERR,"Too many atoms for MLIAP package");
+
+  size_array_rows = 1+ndims_force*natoms+ndims_virial;
   size_array_cols = nparams*nelements+1;
   size_gradforce = ndims_force*nparams*nelements;
 
-  natoms_max = 0;
+  nlistatoms_max = 0;
   natomneigh_max = 0;
   nneigh_max = 0;
   nmax = 0;
@@ -102,6 +109,7 @@ void MLIAPData::generate_neighdata(NeighList* list_in, int eflag_in, int vflag_i
   double **x = atom->x;
   int *type = atom->type;
 
+  int *ilist = list->ilist;
   int *numneigh = list->numneigh;
   int **firstneigh = list->firstneigh;
 
@@ -115,39 +123,38 @@ void MLIAPData::generate_neighdata(NeighList* list_in, int eflag_in, int vflag_i
 
   // clear gradforce array
 
-  int ntotal = atom->nlocal + atom->nghost;
-  for (int i = 0; i < ntotal; i++)
+  int nall = atom->nlocal + atom->nghost;
+  for (int i = 0; i < nall; i++)
     for (int j = 0; j < size_gradforce; j++) {
       gradforce[i][j] = 0.0;
     }
 
+  // grow arrays if necessary
+
+  nlistatoms = list->inum;
+  if (nlistatoms_max < nlistatoms) {
+    memory->grow(betas,nlistatoms,ndescriptors,"MLIAPData:betas");
+    memory->grow(descriptors,nlistatoms,ndescriptors,"MLIAPData:descriptors");
+    memory->grow(eatoms,nlistatoms,"MLIAPData:eatoms");
+    nlistatoms_max = nlistatoms;
+  }
+
   // grow gamma arrays if necessary
 
   if (gradgradflag == 1) {
-    const int natomgamma = list->inum;
-    if (natomgamma_max < natomgamma) {
-      memory->grow(gamma_row_index,natomgamma,gamma_nnz,"MLIAPData:gamma_row_index");
-      memory->grow(gamma_col_index,natomgamma,gamma_nnz,"MLIAPData:gamma_col_index");
-      memory->grow(gamma,natomgamma,gamma_nnz,"MLIAPData:gamma");
-      natomgamma_max = natomgamma;
+    if (natomgamma_max < nlistatoms) {
+      memory->grow(gamma_row_index,nlistatoms,gamma_nnz,"MLIAPData:gamma_row_index");
+      memory->grow(gamma_col_index,nlistatoms,gamma_nnz,"MLIAPData:gamma_col_index");
+      memory->grow(gamma,nlistatoms,gamma_nnz,"MLIAPData:gamma");
+      natomgamma_max = nlistatoms;
     }
   }
 
-  // grow arrays if necessary
-
-  natoms = list->inum;
-  if (natoms_max < natoms) {
-    memory->grow(betas,natoms,ndescriptors,"MLIAPData:betas");
-    memory->grow(descriptors,natoms,ndescriptors,"MLIAPData:descriptors");
-    memory->grow(eatoms,natoms,"MLIAPData:eatoms");
-    natoms_max = natoms;
-  }
-
   grow_neigharrays();
 
   int ij = 0;
-  for (int ii = 0; ii < list->inum; ii++) {
-    const int i = list->ilist[ii];
+  for (int ii = 0; ii < nlistatoms; ii++) {
+    const int i = ilist[ii];
 
     const double xtmp = x[i][0];
     const double ytmp = x[i][1];
@@ -197,30 +204,24 @@ void MLIAPData::grow_neigharrays()
 
   // grow neighbor atom arrays if necessary
 
-  const int natomneigh = list->inum;
-  if (natomneigh_max < natomneigh) {
-    memory->grow(iatoms,natomneigh,"MLIAPData:iatoms");
-    memory->grow(ielems,natomneigh,"MLIAPData:ielems");
-    memory->grow(numneighs,natomneigh,"MLIAPData:numneighs");
-    natomneigh_max = natomneigh;
+  if (natomneigh_max < nlistatoms) {
+    memory->grow(iatoms,nlistatoms,"MLIAPData:iatoms");
+    memory->grow(ielems,nlistatoms,"MLIAPData:ielems");
+    memory->grow(numneighs,nlistatoms,"MLIAPData:numneighs");
+    natomneigh_max = nlistatoms;
   }
 
   // grow neighbor arrays if necessary
 
+  int *ilist = list->ilist;
   int *numneigh = list->numneigh;
   int **firstneigh = list->firstneigh;
-
-  int iilast = list->inum-1;
-  int ilast = list->ilist[iilast];
-  int upperbound = firstneigh[ilast] - firstneigh[0] + numneigh[ilast];
-  if (nneigh_max >= upperbound) return;
-
   double **x = atom->x;
   int *type = atom->type;
 
   int nneigh = 0;
-  for (int ii = 0; ii < list->inum; ii++) {
-    const int i = list->ilist[ii];
+  for (int ii = 0; ii < nlistatoms; ii++) {
+    const int i = ilist[ii];
 
     const double xtmp = x[i][0];
     const double ytmp = x[i][1];
@@ -272,9 +273,9 @@ double MLIAPData::memory_usage()
       gamma_nnz*sizeof(double);                  // gamma
   }
 
-  bytes += (double)natoms*ndescriptors*sizeof(int);      // betas
-  bytes += (double)natoms*ndescriptors*sizeof(int);      // descriptors
-  bytes += (double)natoms*sizeof(double);                // eatoms
+  bytes += (double)nlistatoms*ndescriptors*sizeof(int);      // betas
+  bytes += (double)nlistatoms*ndescriptors*sizeof(int);      // descriptors
+  bytes += (double)nlistatoms*sizeof(double);                // eatoms
 
   bytes += (double)natomneigh_max*sizeof(int);               // iatoms
   bytes += (double)natomneigh_max*sizeof(int);               // ielems
diff --git a/src/MLIAP/mliap_data.h b/src/MLIAP/mliap_data.h
index 7fb60bd723..a9ada7ebd7 100644
--- a/src/MLIAP/mliap_data.h
+++ b/src/MLIAP/mliap_data.h
@@ -30,7 +30,8 @@ class MLIAPData : protected Pointers {
   double memory_usage();
 
   int size_array_rows, size_array_cols;
-  int natoms_array, size_gradforce;
+  int natoms;
+  int size_gradforce;
   int yoffset, zoffset;
   int ndims_force, ndims_virial;
   double **gradforce;
@@ -54,8 +55,8 @@ class MLIAPData : protected Pointers {
   // data structures for mliap neighbor list
   // only neighbors strictly inside descriptor cutoff
 
-  int natoms;                   // current number of atoms
-  int natoms_max;               // allocated size of descriptor array
+  int nlistatoms;               // current number of atoms in neighborlist
+  int nlistatoms_max;           // allocated size of descriptor array
   int natomneigh_max;           // allocated size of atom neighbor arrays
   int *numneighs;               // neighbors count for each atom
   int *iatoms;                  // index of each atom
diff --git a/src/MLIAP/mliap_descriptor_snap.cpp b/src/MLIAP/mliap_descriptor_snap.cpp
index 21de044f40..0fdc548fc1 100644
--- a/src/MLIAP/mliap_descriptor_snap.cpp
+++ b/src/MLIAP/mliap_descriptor_snap.cpp
@@ -78,7 +78,7 @@ MLIAPDescriptorSNAP::~MLIAPDescriptorSNAP()
 void MLIAPDescriptorSNAP::compute_descriptors(class MLIAPData* data)
 {
   int ij = 0;
-  for (int ii = 0; ii < data->natoms; ii++) {
+  for (int ii = 0; ii < data->nlistatoms; ii++) {
     const int ielem = data->ielems[ii];
 
     // insure rij, inside, wj, and rcutij are of size jnum
@@ -130,7 +130,7 @@ void MLIAPDescriptorSNAP::compute_forces(class MLIAPData* data)
   double **f = atom->f;
 
   int ij = 0;
-  for (int ii = 0; ii < data->natoms; ii++) {
+  for (int ii = 0; ii < data->nlistatoms; ii++) {
     const int i = data->iatoms[ii];
     const int ielem = data->ielems[ii];
 
@@ -204,7 +204,7 @@ void MLIAPDescriptorSNAP::compute_forces(class MLIAPData* data)
 void MLIAPDescriptorSNAP::compute_force_gradients(class MLIAPData* data)
 {
   int ij = 0;
-  for (int ii = 0; ii < data->natoms; ii++) {
+  for (int ii = 0; ii < data->nlistatoms; ii++) {
     const int i = data->iatoms[ii];
     const int ielem = data->ielems[ii];
 
@@ -279,7 +279,7 @@ void MLIAPDescriptorSNAP::compute_force_gradients(class MLIAPData* data)
 void MLIAPDescriptorSNAP::compute_descriptor_gradients(class MLIAPData* data)
 {
   int ij = 0;
-  for (int ii = 0; ii < data->natoms; ii++) {
+  for (int ii = 0; ii < data->nlistatoms; ii++) {
     const int ielem = data->ielems[ii];
 
     // insure rij, inside, wj, and rcutij are of size jnum
@@ -427,22 +427,19 @@ void MLIAPDescriptorSNAP::read_paramfile(char *paramfilename)
 
       if (strcmp(keywd,"elems") == 0) {
         for (int ielem = 0; ielem < nelements; ielem++) {
-          char* elemtmp = keyval;
-          int n = strlen(elemtmp) + 1;
-          elements[ielem] = new char[n];
-          strcpy(elements[ielem],elemtmp);
+          elements[ielem] = utils::strdup(keyval);
           keyval = strtok(nullptr,"' \t\n\r\f");
         }
         elementsflag = 1;
       } else if (strcmp(keywd,"radelems") == 0) {
         for (int ielem = 0; ielem < nelements; ielem++) {
-          radelem[ielem] = atof(keyval);
+          radelem[ielem] = utils::numeric(FLERR,keyval,false,lmp);
           keyval = strtok(nullptr,"' \t\n\r\f");
         }
         radelemflag = 1;
       } else if (strcmp(keywd,"welems") == 0) {
         for (int ielem = 0; ielem < nelements; ielem++) {
-          wjelem[ielem] = atof(keyval);
+          wjelem[ielem] = utils::numeric(FLERR,keyval,false,lmp);
           keyval = strtok(nullptr,"' \t\n\r\f");
         }
         wjelemflag = 1;
diff --git a/src/MLIAP/mliap_model_linear.cpp b/src/MLIAP/mliap_model_linear.cpp
index 9d19dcf381..8417bcdd18 100644
--- a/src/MLIAP/mliap_model_linear.cpp
+++ b/src/MLIAP/mliap_model_linear.cpp
@@ -57,7 +57,7 @@ void MLIAPModelLinear::compute_gradients(MLIAPData* data)
 {
   data->energy = 0.0;
 
-  for (int ii = 0; ii < data->natoms; ii++) {
+  for (int ii = 0; ii < data->nlistatoms; ii++) {
     const int ielem = data->ielems[ii];
 
     double* coeffi = coeffelem[ielem];
@@ -107,7 +107,7 @@ void MLIAPModelLinear::compute_gradgrads(class MLIAPData* data)
   for (int l = 0; l < data->nelements*data->nparams; l++)
     data->egradient[l] = 0.0;
 
-  for (int ii = 0; ii < data->natoms; ii++) {
+  for (int ii = 0; ii < data->nlistatoms; ii++) {
     const int ielem = data->ielems[ii];
     const int elemoffset = data->nparams*ielem;
 
@@ -143,7 +143,7 @@ void MLIAPModelLinear::compute_force_gradients(class MLIAPData* data)
     data->egradient[l] = 0.0;
 
   int ij = 0;
-  for (int ii = 0; ii < data->natoms; ii++) {
+  for (int ii = 0; ii < data->nlistatoms; ii++) {
     const int i = data->iatoms[ii];
     const int ielem = data->ielems[ii];
     const int elemoffset = data->nparams*ielem;
diff --git a/src/MLIAP/mliap_model_nn.cpp b/src/MLIAP/mliap_model_nn.cpp
new file mode 100644
index 0000000000..3805a5761b
--- /dev/null
+++ b/src/MLIAP/mliap_model_nn.cpp
@@ -0,0 +1,415 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://lammps.sandia.gov/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Pedro Antonio Santos Flórez (UNLV)
+------------------------------------------------------------------------- */
+
+#include "mliap_model_nn.h"
+#include "pair_mliap.h"
+#include "mliap_data.h"
+
+#include "comm.h"
+#include "error.h"
+#include "memory.h"
+#include "tokenizer.h"
+
+#include <cmath>
+
+using namespace LAMMPS_NS;
+
+#define MAXLINE 1024
+
+/* ---------------------------------------------------------------------- */
+
+MLIAPModelNN::MLIAPModelNN(LAMMPS* lmp, char* coefffilename) :
+  MLIAPModel(lmp, coefffilename)
+{
+  coeffelem = nullptr;
+  nnodes = nullptr;
+  activation = nullptr;
+  scale = nullptr;
+  if (coefffilename) read_coeffs(coefffilename);
+}
+
+/* ---------------------------------------------------------------------- */
+
+MLIAPModelNN::~MLIAPModelNN()
+{
+    memory->destroy(coeffelem);
+    memory->destroy(nnodes);
+    memory->destroy(activation);
+    memory->destroy(scale);
+}
+
+/* ----------------------------------------------------------------------
+   get number of parameters
+   ---------------------------------------------------------------------- */
+
+int MLIAPModelNN::get_nparams()
+{
+  if (nparams == 0)
+    if (ndescriptors == 0) error->all(FLERR,"ndescriptors not defined");
+
+  return nparams;
+}
+
+void MLIAPModelNN::read_coeffs(char *coefffilename)
+{
+
+  // open coefficient file on proc 0
+
+  FILE *fpcoeff;
+  if (comm->me == 0) {
+    fpcoeff = utils::open_potential(coefffilename,lmp,nullptr);
+    if (fpcoeff == nullptr)
+      error->one(FLERR,fmt::format("Cannot open MLIAPModel coeff file {}: {}",
+                                   coefffilename,utils::getsyserror()));
+  }
+
+  char line[MAXLINE], *ptr, *tstr;
+  int eof = 0;
+
+  int n;
+  int nwords = 0;
+  while (nwords == 0) {
+    if (comm->me == 0) {
+      ptr = fgets(line,MAXLINE,fpcoeff);
+      if (ptr == nullptr) {
+        eof = 1;
+        fclose(fpcoeff);
+      } else n = strlen(line) + 1;
+    }
+    MPI_Bcast(&eof,1,MPI_INT,0,world);
+    if (eof) break;
+    MPI_Bcast(&n,1,MPI_INT,0,world);
+    MPI_Bcast(line,n,MPI_CHAR,0,world);
+
+    // strip comment, skip line if blank
+
+    if ((ptr = strchr(line,'#'))) *ptr = '\0';
+    nwords = utils::count_words(line);
+  }
+  if (nwords != 2)
+    error->all(FLERR,"Incorrect format in MLIAPModel coefficient file");
+
+  // words = ptrs to all words in line
+  // strip single and double quotes from words
+
+  try {
+    ValueTokenizer coeffs(line);
+    nelements = coeffs.next_int();
+    nparams = coeffs.next_int();
+  } catch (TokenizerException &e) {
+    error->all(FLERR,fmt::format("Incorrect format in MLIAPModel coefficient "
+                                 "file: {}",e.what()));
+  }
+
+  // set up coeff lists
+
+  memory->create(coeffelem,nelements,nparams,"mliap_snap_model:coeffelem");
+
+  int stats = 0;
+  int ielem = 0;
+  int l = 0;
+
+  while (1) {
+    if (comm->me == 0) {
+      ptr = fgets(line,MAXLINE,fpcoeff);
+      if (ptr == nullptr) {
+        eof = 1;
+        fclose(fpcoeff);
+      } else n = strlen(line) + 1;
+    }
+
+    MPI_Bcast(&eof,1,MPI_INT,0,world);
+    if (eof) break;
+    MPI_Bcast(&n,1,MPI_INT,0,world);
+    MPI_Bcast(line,n,MPI_CHAR,0,world);
+
+    // strip comment, skip line if blank
+
+    if ((ptr = strchr(line,'#'))) *ptr = '\0';
+    nwords = utils::trim_and_count_words(line);
+    if (nwords == 0) continue;
+
+    if (stats == 0) { // Header NET
+      tstr = strtok(line,"' \t\n\r\f");
+      if (strncmp(tstr, "NET", 3) != 0) error->all(FLERR,"Incorrect format in MLIAPModel coefficient file");
+
+      ndescriptors = atoi(strtok(nullptr,"' \t\n\r\f"));
+      nlayers = atoi(strtok(nullptr,"' \t\n\r\f"));
+
+      memory->create(activation,nlayers,"mliap_model:activation");
+      memory->create(nnodes,nlayers,"mliap_model:nnodes");
+      memory->create(scale,nelements,2,ndescriptors,"mliap_model:scale");
+
+      for (int ilayer = 0; ilayer < nlayers; ilayer++) {
+        tstr = strtok(NULL,"' \t\n\r\f");
+        nnodes[ilayer] = atoi(strtok(NULL,"' \t\n\r\f"));
+
+        if (strncmp(tstr, "linear", 6) == 0) activation[ilayer] = 0;
+        else if (strncmp(tstr, "sigmoid", 7) == 0) activation[ilayer] = 1;
+        else if (strncmp(tstr, "tanh", 4) == 0) activation[ilayer] = 2;
+        else if (strncmp(tstr, "relu", 4) == 0) activation[ilayer] = 3;
+        else activation[ilayer] = 4;
+      }
+
+      stats = 1;
+
+    } else if (stats == 1) {
+        scale[ielem][0][l] = atof(strtok(line,"' \t\n\r\f"));
+        for (int icoeff = 1; icoeff < nwords; icoeff++) {
+          scale[ielem][0][l+icoeff] = atof(strtok(nullptr,"' \t\n\r\f"));
+        }
+        l += nwords;
+        if (l == ndescriptors) {
+          stats = 2;
+          l = 0;
+        }
+
+    } else if (stats == 2) {
+        scale[ielem][1][l] = atof(strtok(line,"' \t\n\r\f"));
+        for (int icoeff = 1; icoeff < nwords; icoeff++) {
+          scale[ielem][1][l+icoeff] = atof(strtok(nullptr,"' \t\n\r\f"));
+        }
+        l += nwords;
+        if (l == ndescriptors) {
+          stats = 3;
+          l = 0;
+        }
+
+    // set up coeff lists
+
+    } else if (stats == 3) {
+        if (nwords > 30) error->all(FLERR,"Incorrect format in MLIAPModel coefficient file");
+
+        coeffelem[ielem][l] = atof(strtok(line,"' \t\n\r\f"));
+        for (int icoeff = 1; icoeff < nwords; icoeff++) {
+          coeffelem[ielem][l+icoeff] = atof(strtok(nullptr,"' \t\n\r\f"));
+        }
+        l += nwords;
+        if (l == nparams) {
+          stats = 1;
+          l = 0;
+          ielem++;
+        }
+    }
+  }
+}
+
+/*  ----------------------------------------------------------------------
+   Calculate model gradients w.r.t descriptors
+   for each atom beta_i = dE(B_i)/dB_i
+   ---------------------------------------------------------------------- */
+
+void MLIAPModelNN::compute_gradients(MLIAPData* data)
+{
+  data->energy = 0.0;
+
+  for (int ii = 0; ii < data->nlistatoms; ii++) {
+      const int ielem = data->ielems[ii];
+      const int nl = nlayers;
+
+      double* coeffi = coeffelem[ielem];
+      double** scalei = scale[ielem];
+      double **nodes, **dnodes, **bnodes;
+
+      nodes = new double*[nl];
+      dnodes = new double*[nl];
+      bnodes = new double*[nl];
+      for (int l=0; l<nl; ++l) {
+        nodes[l] = new double[nnodes[l]];
+        dnodes[l] = new double[nnodes[l]];
+        bnodes[l] = new double[nnodes[l]];
+      }
+
+      // forwardprop
+      // input - hidden1
+
+      for (int n=0; n < nnodes[0]; n++) {
+        nodes[0][n] = 0;
+        for (int icoeff = 0; icoeff < data->ndescriptors; icoeff++) {
+          nodes[0][n] += coeffi[n*((data->ndescriptors)+1)+icoeff+1] *
+            (data->descriptors[ii][icoeff] - scalei[0][icoeff]) /
+            scalei[1][icoeff];
+        }
+        if (activation[0] == 1) {
+          nodes[0][n] = sigm(nodes[0][n] +
+                             coeffi[n*((data->ndescriptors)+1)],
+                             dnodes[0][n]);
+        }
+        else if (activation[0] == 2) {
+          nodes[0][n] = tanh(nodes[0][n] +
+                             coeffi[n*((data->ndescriptors)+1)],
+                             dnodes[0][n]);
+        }
+        else if (activation[0] == 3) {
+          nodes[0][n] = relu(nodes[0][n] +
+                             coeffi[n*((data->ndescriptors)+1)],
+                             dnodes[0][n]);
+        }
+        else {
+          nodes[0][n] += coeffi[n*((data->ndescriptors)+1)];
+          dnodes[0][n] = 1;
+        }
+      }
+
+      // hidden~output
+
+      int k = 0;
+      if (nl > 1) {
+        k += ((data->ndescriptors)+1)*nnodes[0];
+        for (int l=1; l < nl; l++) {
+          for (int n=0; n < nnodes[l]; n++) {
+            nodes[l][n] = 0;
+            for (int j=0; j < nnodes[l-1]; j++) {
+              nodes[l][n] += coeffi[k+n*(nnodes[l-1]+1)+j+1] *
+                nodes[l-1][j];
+            }
+            if (activation[l] == 1) {
+              nodes[l][n] = sigm(nodes[l][n] +
+                                 coeffi[k+n*(nnodes[l-1]+1)],
+                                 dnodes[l][n]);
+            }
+            else if (activation[l] == 2) {
+              nodes[l][n] = tanh(nodes[l][n] +
+                                 coeffi[k+n*(nnodes[l-1]+1)],
+                                 dnodes[l][n]);
+            }
+            else if (activation[l] == 3) {
+              nodes[l][n] = relu(nodes[l][n] +
+                                 coeffi[k+n*(nnodes[l-1]+1)],
+                                 dnodes[l][n]);
+            }
+            else {
+              nodes[l][n] += coeffi[k+n*(nnodes[l-1]+1)];
+              dnodes[l][n] = 1;
+            }
+          }
+          k += (nnodes[l-1]+1)*nnodes[l];
+        }
+      }
+
+      // backwardprop
+      // output layer dnode initialized to 1.
+
+      for (int n=0; n<nnodes[nl-1]; n++) {
+        if (activation[nl-1] == 0) {
+            bnodes[nl-1][n] = 1;
+        }
+        else {
+            bnodes[nl-1][n] = dnodes[nl-1][n];
+        }
+      }
+
+      if (nl > 1) {
+        for (int l=nl-1; l>0; l--) {
+          k -= (nnodes[l-1]+1)*nnodes[l];
+          for (int n=0; n<nnodes[l-1]; n++) {
+            bnodes[l-1][n] = 0;
+            for (int j=0; j<nnodes[l]; j++) {
+              bnodes[l-1][n] += coeffi[k+j*(nnodes[l-1]+1)+n+1] *
+                bnodes[l][j];
+            }
+            if (activation[l-1] >= 1) {
+              bnodes[l-1][n] *= dnodes[l-1][n];
+            }
+          }
+        }
+      }
+
+      for (int icoeff = 0; icoeff < data->ndescriptors; icoeff++) {
+        data->betas[ii][icoeff] = 0;
+        for (int j=0; j<nnodes[0]; j++) {
+          data->betas[ii][icoeff] +=
+            coeffi[j*((data->ndescriptors)+1)+icoeff+1] *
+            bnodes[0][j];
+        }
+        data->betas[ii][icoeff] = data->betas[ii][icoeff]/scalei[1][icoeff];
+      }
+
+      if (data->eflag) {
+
+      // energy of atom I (E_i)
+
+        double etmp = nodes[nl-1][0];
+
+        data->energy += etmp;
+        data->eatoms[ii] = etmp;
+      }
+      // Deleting the variables
+
+      for (int n=0; n<nl; n++) {
+        delete nodes[n];
+        delete dnodes[n];
+        delete bnodes[n];
+      }
+
+      delete[] nodes;
+      delete[] dnodes;
+      delete[] bnodes;
+
+  }
+}
+
+/* ----------------------------------------------------------------------
+   Calculate model double gradients w.r.t descriptors and parameters
+   for each atom energy gamma_lk = d2E(B)/dB_k/dsigma_l,
+   where sigma_l is a parameter, B_k a descriptor,
+   and atom subscript i is omitted
+
+   gamma is in CSR format:
+      nnz = number of non-zero values
+      gamma_row_index[inz] = l indices, 0 <= l < nparams
+      gamma_col_indexiinz] = k indices, 0 <= k < ndescriptors
+      gamma[i][inz] = non-zero values, 0 <= inz < nnz
+
+   egradient is derivative of energy w.r.t. parameters
+   ---------------------------------------------------------------------- */
+
+void MLIAPModelNN::compute_gradgrads(class MLIAPData * /*data*/)
+{
+  error->all(FLERR,"compute_gradgrads not implemented");
+}
+
+/* ----------------------------------------------------------------------
+   calculate gradients of forces w.r.t. parameters
+   egradient is derivative of energy w.r.t. parameters
+   ---------------------------------------------------------------------- */
+
+void MLIAPModelNN::compute_force_gradients(class MLIAPData * /*data*/)
+{
+  error->all(FLERR,"compute_force_gradients not implemented");
+}
+
+/* ----------------------------------------------------------------------
+   count the number of non-zero entries in gamma matrix
+   ---------------------------------------------------------------------- */
+
+int MLIAPModelNN::get_gamma_nnz(class MLIAPData * /*data*/)
+{
+  // todo: get_gamma_nnz
+  return 0;
+}
+
+double MLIAPModelNN::memory_usage()
+{
+  double bytes = 0;
+
+  bytes += (double)nelements*nparams*sizeof(double);         // coeffelem
+  bytes += (double)nelements*2*ndescriptors*sizeof(double);  // scale
+  bytes += (int)nlayers*sizeof(int);                         // nnodes
+  bytes += (int)nlayers*sizeof(int);                         // activation
+  return bytes;
+}
diff --git a/src/MLIAP/mliap_model_nn.h b/src/MLIAP/mliap_model_nn.h
new file mode 100644
index 0000000000..abdb9dec0f
--- /dev/null
+++ b/src/MLIAP/mliap_model_nn.h
@@ -0,0 +1,68 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifndef LMP_MLIAP_MODEL_NN_H
+#define LMP_MLIAP_MODEL_NN_H
+
+#include "mliap_model.h"
+
+namespace LAMMPS_NS {
+
+class MLIAPModelNN : public MLIAPModel {
+public:
+  MLIAPModelNN(LAMMPS*, char* = nullptr);
+  ~MLIAPModelNN();
+  virtual int get_nparams();
+  virtual int get_gamma_nnz(class MLIAPData*);
+  virtual void compute_gradients(class MLIAPData*);
+  virtual void compute_gradgrads(class MLIAPData*);
+  virtual void compute_force_gradients(class MLIAPData*);
+  virtual double memory_usage();
+
+  int nlayers;                   // number of layers per element
+
+protected:
+  int *activation;               // activation functions
+  int *nnodes;                   // number of nodes per layer
+  double ***scale;               // element scale values
+  double **coeffelem;            // element coefficients
+  virtual void read_coeffs(char *);
+
+  inline double sigm(double x, double &deriv) {
+    double expl = 1./(1.+exp(-x));
+    deriv = expl*(1-expl);
+    return expl;
+  }
+
+  inline double tanh(double x, double &deriv) {
+    double expl = 2./(1.+exp(-2.*x))-1;
+    deriv = 1.-expl*expl;
+    return expl;
+  }
+
+  inline double relu(double x, double &deriv) {
+    if (x > 0) {
+        deriv = 1.;
+        return x;
+    } else {
+        deriv = 0.;
+        return 0;
+    }
+  }
+
+};
+
+}
+
+#endif
+
diff --git a/src/MLIAP/mliap_model_python_couple.pyx b/src/MLIAP/mliap_model_python_couple.pyx
index 1f04964ef6..1f5b739092 100644
--- a/src/MLIAP/mliap_model_python_couple.pyx
+++ b/src/MLIAP/mliap_model_python_couple.pyx
@@ -17,7 +17,7 @@ from libcpp.string cimport string
 cdef extern from "mliap_data.h" namespace "LAMMPS_NS":
     cdef cppclass MLIAPData:
         # Array shapes
-        int natoms
+        int nlistatoms
         int ndescriptors
 
         # Input data
@@ -103,7 +103,7 @@ cdef public void MLIAPPY_compute_gradients(MLIAPModelPython * c_model, MLIAPData
     model = retrieve(c_model)
 
     n_d = data.ndescriptors
-    n_a = data.natoms
+    n_a = data.nlistatoms
 
     # Make numpy arrays from pointers
     beta_np = np.asarray(<double[:n_a,:n_d] > &data.betas[0][0])
diff --git a/src/MLIAP/mliap_model_quadratic.cpp b/src/MLIAP/mliap_model_quadratic.cpp
index 0b640189b4..1f46704d1b 100644
--- a/src/MLIAP/mliap_model_quadratic.cpp
+++ b/src/MLIAP/mliap_model_quadratic.cpp
@@ -59,7 +59,7 @@ void MLIAPModelQuadratic::compute_gradients(MLIAPData* data)
 {
   data->energy = 0.0;
 
-  for (int ii = 0; ii < data->natoms; ii++) {
+  for (int ii = 0; ii < data->nlistatoms; ii++) {
     const int ielem = data->ielems[ii];
 
     double* coeffi = coeffelem[ielem];
@@ -133,7 +133,7 @@ void MLIAPModelQuadratic::compute_gradgrads(class MLIAPData* data)
   for (int l = 0; l < data->nelements*data->nparams; l++)
     data->egradient[l] = 0.0;
 
-  for (int ii = 0; ii < data->natoms; ii++) {
+  for (int ii = 0; ii < data->nlistatoms; ii++) {
     const int ielem = data->ielems[ii];
     const int elemoffset = data->nparams*ielem;
 
@@ -215,7 +215,7 @@ void MLIAPModelQuadratic::compute_force_gradients(class MLIAPData* data) {
     data->egradient[l] = 0.0;
 
   int ij = 0;
-  for (int ii = 0; ii < data->natoms; ii++) {
+  for (int ii = 0; ii < data->nlistatoms; ii++) {
     const int i = data->iatoms[ii];
     const int ielem = data->ielems[ii];
     const int elemoffset = data->nparams*ielem;
diff --git a/src/MLIAP/pair_mliap.cpp b/src/MLIAP/pair_mliap.cpp
index ef8a4c974e..85374e9214 100644
--- a/src/MLIAP/pair_mliap.cpp
+++ b/src/MLIAP/pair_mliap.cpp
@@ -20,6 +20,7 @@
 #include "mliap_data.h"
 #include "mliap_model_linear.h"
 #include "mliap_model_quadratic.h"
+#include "mliap_model_nn.h"
 #include "mliap_descriptor_snap.h"
 #ifdef MLIAP_PYTHON
 #include "mliap_model_python.h"
@@ -152,6 +153,10 @@ void PairMLIAP::settings(int narg, char ** arg)
         if (iarg+3 > narg) error->all(FLERR,"Illegal pair_style mliap command");
         model = new MLIAPModelQuadratic(lmp,arg[iarg+2]);
         iarg += 3;
+      } else if (strcmp(arg[iarg+1],"nn") == 0) {
+        if (iarg+3 > narg) error->all(FLERR,"Illegal pair_style mliap command");
+        model = new MLIAPModelNN(lmp,arg[iarg+2]);
+        iarg += 3;
 #ifdef MLIAP_PYTHON
       } else if (strcmp(arg[iarg+1],"mliappy") == 0) {
           if (iarg+3 > narg) error->all(FLERR,"Illegal pair_style mliap command");
@@ -250,7 +255,7 @@ void PairMLIAP::e_tally(MLIAPData* data)
 {
   if (eflag_global) eng_vdwl += data->energy;
   if (eflag_atom)
-    for (int ii = 0; ii < data->natoms; ii++) {
+    for (int ii = 0; ii < data->nlistatoms; ii++) {
       const int i = data->iatoms[ii];
       eatom[i] += data->eatoms[ii];
     }
diff --git a/src/MOLECULE/angle_cosine_periodic.cpp b/src/MOLECULE/angle_cosine_periodic.cpp
index f72a196b41..6d4252e8b3 100644
--- a/src/MOLECULE/angle_cosine_periodic.cpp
+++ b/src/MOLECULE/angle_cosine_periodic.cpp
@@ -17,17 +17,17 @@
 
 #include "angle_cosine_periodic.h"
 
-#include <cmath>
 #include "atom.h"
-#include "neighbor.h"
-#include "domain.h"
 #include "comm.h"
+#include "domain.h"
+#include "error.h"
 #include "force.h"
 #include "math_const.h"
 #include "math_special.h"
 #include "memory.h"
-#include "error.h"
+#include "neighbor.h"
 
+#include <cmath>
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
@@ -222,9 +222,9 @@ void AngleCosinePeriodic::coeff(int narg, char **arg)
 
 /* ---------------------------------------------------------------------- */
 
-double AngleCosinePeriodic::equilibrium_angle(int /*i*/)
+double AngleCosinePeriodic::equilibrium_angle(int i)
 {
-  return MY_PI;
+  return MY_PI*(1.0 - ((b[i]>0) ? 0.0 : (1.0/static_cast<double>(multiplicity[i]))));
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/MOLECULE/dihedral_charmm.cpp b/src/MOLECULE/dihedral_charmm.cpp
index cc60dbec2b..d56c875744 100644
--- a/src/MOLECULE/dihedral_charmm.cpp
+++ b/src/MOLECULE/dihedral_charmm.cpp
@@ -368,7 +368,7 @@ void DihedralCharmm::coeff(int narg, char **arg)
 
 void DihedralCharmm::init_style()
 {
-  if (strstr(update->integrate_style,"respa")) {
+  if (utils::strmatch(update->integrate_style,"^respa")) {
     Respa *r = (Respa *) update->integrate;
     if (r->level_pair >= 0 && (r->level_pair != r->level_dihedral))
       error->all(FLERR,"Dihedral style charmm must be set to same"
diff --git a/src/MOLECULE/dihedral_charmmfsw.cpp b/src/MOLECULE/dihedral_charmmfsw.cpp
index 1164e93f18..09372f67ac 100644
--- a/src/MOLECULE/dihedral_charmmfsw.cpp
+++ b/src/MOLECULE/dihedral_charmmfsw.cpp
@@ -386,7 +386,7 @@ void DihedralCharmmfsw::coeff(int narg, char **arg)
 
 void DihedralCharmmfsw::init_style()
 {
-  if (strstr(update->integrate_style,"respa")) {
+  if (utils::strmatch(update->integrate_style,"^respa")) {
     Respa *r = (Respa *) update->integrate;
     if (r->level_pair >= 0 && (r->level_pair != r->level_dihedral))
       error->all(FLERR,"Dihedral style charmmfsw must be set to same"
diff --git a/src/MOLECULE/dihedral_helix.cpp b/src/MOLECULE/dihedral_helix.cpp
index 5e12bfb03b..6c50547d97 100644
--- a/src/MOLECULE/dihedral_helix.cpp
+++ b/src/MOLECULE/dihedral_helix.cpp
@@ -18,16 +18,16 @@
 
 #include "dihedral_helix.h"
 
-#include <cmath>
 #include "atom.h"
-#include "neighbor.h"
 #include "comm.h"
+#include "error.h"
 #include "force.h"
-#include "update.h"
 #include "math_const.h"
 #include "memory.h"
-#include "error.h"
+#include "neighbor.h"
+#include "update.h"
 
+#include <cmath>
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
@@ -161,8 +161,8 @@ void DihedralHelix::compute(int eflag, int vflag)
     // error check
 
     if (c > 1.0 + TOLERANCE || c < (-1.0 - TOLERANCE)) {
-      int me;
-      MPI_Comm_rank(world,&me);
+      int me = comm->me;
+
       if (screen) {
         char str[128];
         sprintf(str,"Dihedral problem: %d " BIGINT_FORMAT " "
diff --git a/src/MOLECULE/fix_cmap.cpp b/src/MOLECULE/fix_cmap.cpp
index 6da259f6ca..1b58037eb7 100644
--- a/src/MOLECULE/fix_cmap.cpp
+++ b/src/MOLECULE/fix_cmap.cpp
@@ -81,6 +81,8 @@ FixCMAP::FixCMAP(LAMMPS *lmp, int narg, char **arg) :
   extvector = 1;
   wd_header = 1;
   wd_section = 1;
+  respa_level_support = 1;
+  ilevel_respa = 0;
 
   MPI_Comm_rank(world,&me);
   MPI_Comm_size(world,&nprocs);
@@ -182,6 +184,11 @@ void FixCMAP::init()
   // define newton_bond here in case restart file was read (not data file)
 
   newton_bond = force->newton_bond;
+
+  if (utils::strmatch(update->integrate_style,"^respa")) {
+    ilevel_respa = ((Respa *) update->integrate)->nlevels-1;
+    if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
+  }
 }
 
 /* --------------------------------------------------------------------- */
@@ -190,12 +197,12 @@ void FixCMAP::setup(int vflag)
 {
   pre_neighbor();
 
-  if (strstr(update->integrate_style,"verlet"))
+  if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
-    ((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1);
-    post_force_respa(vflag,nlevels_respa-1,0);
-    ((Respa *) update->integrate)->copy_f_flevel(nlevels_respa-1);
+    ((Respa *) update->integrate)->copy_flevel_f(ilevel_respa);
+    post_force_respa(vflag,ilevel_respa,0);
+    ((Respa *) update->integrate)->copy_f_flevel(ilevel_respa);
   }
 }
 
@@ -596,7 +603,7 @@ void FixCMAP::post_force(int vflag)
 
 void FixCMAP::post_force_respa(int vflag, int ilevel, int /*iloop*/)
 {
-  if (ilevel == nlevels_respa-1) post_force(vflag);
+  if (ilevel == ilevel_respa) post_force(vflag);
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/MOLECULE/fix_cmap.h b/src/MOLECULE/fix_cmap.h
index 39d10bd77b..cd0c01a921 100644
--- a/src/MOLECULE/fix_cmap.h
+++ b/src/MOLECULE/fix_cmap.h
@@ -67,7 +67,7 @@ class FixCMAP : public Fix {
  private:
   int nprocs,me;
   int newton_bond,eflag_caller;
-  int ctype,nlevels_respa;
+  int ctype,ilevel_respa;
   int ncrosstermtypes,crossterm_per_atom,maxcrossterm;
   int ncrosstermlist;
   bigint ncmap;
diff --git a/src/Makefile b/src/Makefile
index 679cbe7b97..a63c49e344 100644
--- a/src/Makefile
+++ b/src/Makefile
@@ -48,7 +48,7 @@ endif
 
 PACKAGE = asphere body class2 colloid compress coreshell dipole gpu \
 	  granular kim kokkos kspace latte manybody mc message misc \
-	  mliap molecule mpiio mscg opt peri poems \
+	  mliap molecule mpiio mscg opt peri plugin poems \
 	  python qeq replica rigid shock snap spin srd voronoi
 
 PACKUSER = user-adios user-atc user-awpmd user-bocs user-cgdna user-cgsdk user-colvars \
diff --git a/src/PLUGIN/Install.sh b/src/PLUGIN/Install.sh
new file mode 100755
index 0000000000..0df642193e
--- /dev/null
+++ b/src/PLUGIN/Install.sh
@@ -0,0 +1,64 @@
+# Install/unInstall package files in LAMMPS
+# mode = 0/1/2 for uninstall/install/update
+
+mode=$1
+
+# enforce using portable C locale
+LC_ALL=C
+export LC_ALL
+
+# arg1 = file, arg2 = file it depends on
+
+action () {
+  if (test $mode = 0) then
+    rm -f ../$1
+  elif (! cmp -s $1 ../$1) then
+    if (test -z "$2" || test -e ../$2) then
+      cp $1 ..
+      if (test $mode = 2) then
+        echo "  updating src/$1"
+      fi
+    fi
+  elif (test -n "$2") then
+    if (test ! -e ../$2) then
+      rm -f ../$1
+    fi
+  fi
+}
+
+# all package files with no dependencies
+
+for file in *.cpp *.h; do
+  test -f ${file} && action $file
+done
+
+# edit 2 Makefile.package files to include/exclude package info
+
+if (test $1 = 1) then
+
+  if (test -e ../Makefile.package) then
+    sed -i -e 's/[^ \t]*plugin[^ \t]* //' ../Makefile.package
+    sed -i -e 's|^PKG_SYSINC =[ \t]*|&$(plugin_SYSINC) |' ../Makefile.package
+    sed -i -e 's|^PKG_SYSLIB =[ \t]*|&$(plugin_SYSLIB) |' ../Makefile.package
+    sed -i -e 's|^PKG_SYSPATH =[ \t]*|&$(plugin_SYSPATH) |' ../Makefile.package
+  fi
+
+  if (test -e ../Makefile.package.settings) then
+    sed -i -e '/^include.*plugin.*$/d' ../Makefile.package.settings
+    # multiline form needed for BSD sed on Macs
+    sed -i -e '4 i \
+include ..\/..\/lib\/plugin\/Makefile.lammps
+' ../Makefile.package.settings
+  fi
+
+elif (test $1 = 0) then
+
+  if (test -e ../Makefile.package) then
+    sed -i -e 's/[^ \t]*plugin[^ \t]* //' ../Makefile.package
+  fi
+
+  if (test -e ../Makefile.package.settings) then
+    sed -i -e '/^include.*plugin.*$/d' ../Makefile.package.settings
+  fi
+
+fi
diff --git a/src/PLUGIN/README b/src/PLUGIN/README
new file mode 100644
index 0000000000..4515428e35
--- /dev/null
+++ b/src/PLUGIN/README
@@ -0,0 +1,12 @@
+This package provides a plugin command that can load LAMMPS
+styles linked into shared object files into a LAMMPS binary
+at run time without having to recompile and relink LAMMPS.
+For more details please see the LAMMPS manual.
+
+To be able to dynamically load and execute the plugins from inside
+LAMMPS, you need to link with an appropriate system library, which
+is done using the settings in lib/plugin/Makefile.lammps.  See
+that file and the lib/plugin/README file for more details.
+
+The person who created this package is Axel Kohlmeyer at Temple U
+(akohlmey at gmail.com).  Contact him directly if you have questions.
diff --git a/src/PLUGIN/plugin.cpp b/src/PLUGIN/plugin.cpp
new file mode 100644
index 0000000000..b52e1a1959
--- /dev/null
+++ b/src/PLUGIN/plugin.cpp
@@ -0,0 +1,495 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://lammps.sandia.gov/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "plugin.h"
+
+#include "comm.h"
+#include "domain.h"
+#include "error.h"
+#include "input.h"
+#include "force.h"
+#include "lammps.h"
+#include "modify.h"
+
+#include <map>
+#include <list>
+
+#ifdef _WIN32
+#include <windows.h>
+#else
+#include <dlfcn.h>
+#endif
+
+namespace LAMMPS_NS
+{
+  // list of plugin information data for loaded styles
+  static std::list<lammpsplugin_t> pluginlist;
+
+  // map for counting references to dso handles
+  static std::map<void *, int> dso_refcounter;
+
+
+/* ---------------------------------------------------------------------- */
+
+  Plugin::Plugin(LAMMPS *lmp) : Pointers(lmp) {}
+
+/* ---------------------------------------------------------------------- */
+
+  void Plugin::command(int narg, char **arg)
+  {
+    if (narg < 1) error->all(FLERR,"Illegal plugin command");
+
+#if defined(LMP_PLUGIN)
+    std::string cmd = arg[0];
+    if (cmd == "load") {
+      if (narg < 2) error->all(FLERR,"Illegal plugin load command");
+      for (int i=1; i < narg; ++i)
+        plugin_load(arg[i],lmp);
+
+    } else if (cmd == "unload") {
+      if (narg != 3) error->all(FLERR,"Illegal plugin unload command");
+      plugin_unload(arg[1],arg[2],lmp);
+
+    } else if (cmd == "clear") {
+      plugin_clear(lmp);
+
+    } else if (cmd == "list") {
+      if (comm->me == 0) {
+        int num = plugin_get_num_plugins();
+        utils::logmesg(lmp,"Currently loaded plugins\n");
+        for (int i=0; i < num; ++i) {
+          auto entry = plugin_get_info(i);
+          utils::logmesg(lmp,fmt::format("{:4}: {} style plugin {}\n",
+                                         i+1,entry->style,entry->name));
+        }
+      }
+    } else error->all(FLERR,"Illegal plugin command");
+#else
+    if (comm->me == 0)
+      error->warning(FLERR,"Ignoring plugin command. LAMMPS must be built as "
+                     "a shared library for it to work.");
+#endif
+  }
+
+  // load DSO and call included registration function
+  void plugin_load(const char *file, LAMMPS *lmp)
+  {
+#if defined(LMP_PLUGIN)
+    int me = lmp->comm->me;
+#if defined(WIN32)
+    lmp->error->all(FLERR,"Loading of plugins on Windows is not supported\n");
+#else
+
+    // open DSO file from given path; load symbols globally
+
+    dlerror();
+    void *dso = dlopen(file,RTLD_NOW|RTLD_GLOBAL);
+    if (dso == nullptr) {
+      if (me == 0)
+        utils::logmesg(lmp,fmt::format("Open of file {} failed: {}\n",
+                                       file,dlerror()));
+      return;
+    }
+
+    // look up lammpsplugin_init() function in DSO
+    // function must have C bindings so there is no name mangling
+
+    dlerror();
+    void *initfunc = dlsym(dso,"lammpsplugin_init");
+    if (initfunc == nullptr) {
+      dlclose(dso);
+
+      if (me == 0)
+        utils::logmesg(lmp,fmt::format("Plugin symbol lookup failure in "
+                                       "file {}: {}\n",file,dlerror()));
+      return;
+    }
+
+    // call initializer function loaded from DSO and pass a pointer
+    // to the LAMMPS instance, the DSO handle (for reference counting)
+    // and plugin registration function pointer
+
+    (*(lammpsplugin_initfunc)(initfunc))((void *)lmp, dso,
+                                         (void *)&plugin_register);
+#endif
+#endif
+  }
+
+  /* --------------------------------------------------------------------
+     register a new style from a plugin with LAMMPS
+     this is the callback function that is called from within
+     the plugin initializer function. all plugin information
+     is taken from the lammpsplugin_t struct.
+     -------------------------------------------------------------------- */
+
+  void plugin_register(lammpsplugin_t *plugin, void *ptr)
+  {
+#if defined(LMP_PLUGIN)
+    LAMMPS *lmp = (LAMMPS *)ptr;
+    int me = lmp->comm->me;
+
+    if (plugin == nullptr) return;
+
+    // ignore load request if same plugin already loaded
+    int idx = plugin_find(plugin->style,plugin->name);
+    if (idx >= 0) {
+      if (me == 0)
+        utils::logmesg(lmp,fmt::format("Ignoring load of {} style {}: must "
+                                       "unload existing {} plugin first\n",
+                                       plugin->style,plugin->name,plugin->name));
+      return;
+    }
+
+    if (me == 0) {
+      utils::logmesg(lmp,fmt::format("Loading plugin: {} by {}\n",
+                                     plugin->info,plugin->author));
+      // print version info only if the versions of host and plugin don't match
+      if ((plugin->version) && (strcmp(plugin->version,lmp->version) != 0))
+        utils::logmesg(lmp,fmt::format("  compiled for LAMMPS version {} "
+                                       "loaded into LAMMPS version {}\n",
+                                       plugin->version,lmp->version));
+    }
+
+    pluginlist.push_back(*plugin);
+
+    if (dso_refcounter.find(plugin->handle) != dso_refcounter.end()) {
+      ++ dso_refcounter[plugin->handle];
+    } else {
+      dso_refcounter[plugin->handle] = 1;
+    }
+
+    std::string pstyle = plugin->style;
+    if (pstyle == "pair") {
+      auto pair_map = lmp->force->pair_map;
+      if (pair_map->find(plugin->name) != pair_map->end()) {
+        if (lmp->comm->me == 0)
+          lmp->error->warning(FLERR,fmt::format("Overriding built-in pair "
+                                                "style {} from plugin",
+                                                plugin->name));
+      }
+      (*pair_map)[plugin->name] = (Force::PairCreator)plugin->creator.v1;
+
+    } else if (pstyle == "bond") {
+      auto bond_map = lmp->force->bond_map;
+      if (bond_map->find(plugin->name) != bond_map->end()) {
+        if (lmp->comm->me == 0)
+          lmp->error->warning(FLERR,fmt::format("Overriding built-in bond "
+                                                "style {} from plugin",
+                                                plugin->name));
+      }
+      (*bond_map)[plugin->name] = (Force::BondCreator)plugin->creator.v1;
+
+    } else if (pstyle == "angle") {
+      auto angle_map = lmp->force->angle_map;
+      if (angle_map->find(plugin->name) != angle_map->end()) {
+        if (lmp->comm->me == 0)
+          lmp->error->warning(FLERR,fmt::format("Overriding built-in angle "
+                                                "style {} from plugin",
+                                                plugin->name));
+      }
+      (*angle_map)[plugin->name] = (Force::AngleCreator)plugin->creator.v1;
+
+    } else if (pstyle == "dihedral") {
+      auto dihedral_map = lmp->force->dihedral_map;
+      if (dihedral_map->find(plugin->name) != dihedral_map->end()) {
+        if (lmp->comm->me == 0)
+          lmp->error->warning(FLERR,fmt::format("Overriding built-in dihedral "
+                                                "style {} from plugin",
+                                                plugin->name));
+      }
+      (*dihedral_map)[plugin->name] = (Force::DihedralCreator)plugin->creator.v1;
+
+    } else if (pstyle == "improper") {
+      auto improper_map = lmp->force->improper_map;
+      if (improper_map->find(plugin->name) != improper_map->end()) {
+        if (lmp->comm->me == 0)
+          lmp->error->warning(FLERR,fmt::format("Overriding built-in improper "
+                                                "style {} from plugin",
+                                                plugin->name));
+      }
+      (*improper_map)[plugin->name] = (Force::ImproperCreator)plugin->creator.v1;
+
+    } else if (pstyle == "compute") {
+      auto compute_map = lmp->modify->compute_map;
+      if (compute_map->find(plugin->name) != compute_map->end()) {
+        if (lmp->comm->me == 0)
+          lmp->error->warning(FLERR,fmt::format("Overriding built-in compute "
+                                                "style {} from plugin",
+                                                plugin->name));
+      }
+      (*compute_map)[plugin->name] = (Modify::ComputeCreator)plugin->creator.v2;
+
+    } else if (pstyle == "fix") {
+      auto fix_map = lmp->modify->fix_map;
+      if (fix_map->find(plugin->name) != fix_map->end()) {
+        if (lmp->comm->me == 0)
+          lmp->error->warning(FLERR,fmt::format("Overriding built-in fix "
+                                                "style {} from plugin",
+                                                plugin->name));
+      }
+      (*fix_map)[plugin->name] = (Modify::FixCreator)plugin->creator.v2;
+
+    } else if (pstyle == "region") {
+      auto region_map = lmp->domain->region_map;
+      if (region_map->find(plugin->name) != region_map->end()) {
+        if (lmp->comm->me == 0)
+          lmp->error->warning(FLERR,fmt::format("Overriding built-in region "
+                                                "style {} from plugin",
+                                                plugin->name));
+      }
+      (*region_map)[plugin->name] = (Domain::RegionCreator)plugin->creator.v2;
+
+    } else if (pstyle == "command") {
+      auto command_map = lmp->input->command_map;
+      if (command_map->find(plugin->name) != command_map->end()) {
+        if (lmp->comm->me == 0)
+          lmp->error->warning(FLERR,fmt::format("Overriding built-in command "
+                                                "style {} from plugin",
+                                                plugin->name));
+      }
+      (*command_map)[plugin->name] = (Input::CommandCreator)plugin->creator.v3;
+
+    } else {
+      utils::logmesg(lmp,fmt::format("Loading plugin for {} styles not "
+                                     "yet implemented\n",pstyle));
+      pluginlist.pop_back();
+    }
+#endif
+  }
+
+  /* --------------------------------------------------------------------
+     remove plugin from given style table and plugin list
+     optionally close the DSO handle if it is the last plugin from that DSO
+     must also delete style instances if style is currently active
+     -------------------------------------------------------------------- */
+
+  void plugin_unload(const char *style, const char *name, LAMMPS *lmp)
+  {
+#if defined(LMP_PLUGIN)
+    int me = lmp->comm->me;
+
+    // ignore unload request from unsupported style categories
+    if ((strcmp(style,"pair") != 0) && (strcmp(style,"bond") != 0)
+        && (strcmp(style,"angle") != 0) && (strcmp(style,"dihedral") != 0)
+        && (strcmp(style,"improper") != 0) && (strcmp(style,"compute") != 0)
+        && (strcmp(style,"fix") != 0) && (strcmp(style,"region") != 0)
+        && (strcmp(style,"command") != 0)) {
+      if (me == 0)
+        utils::logmesg(lmp,fmt::format("Ignoring unload: {} is not a "
+                                       "supported plugin style\n",style));
+      return;
+    }
+
+    // ignore unload request if not loaded from a plugin
+    int idx = plugin_find(style,name);
+    if (idx < 0) {
+      if (me == 0)
+        utils::logmesg(lmp,fmt::format("Ignoring unload of {} style {}: not "
+                                       "loaded from a plugin\n",style,name));
+      return;
+    }
+
+    // make copy of DSO handle for later use
+    void *handle = plugin_get_info(idx)->handle;
+
+    // remove selected plugin from list of plugins
+
+    if (me == 0)
+      utils::logmesg(lmp,fmt::format("Unloading {} style {}\n",style,name));
+    plugin_erase(style,name);
+
+    // remove style of given name from corresponding map
+    // must delete style instance if currently active so
+    // we can close the DSO handle if the last reference is gone.
+
+    std::string pstyle = style;
+    if (pstyle == "pair") {
+
+      auto found = lmp->force->pair_map->find(name);
+      if (found != lmp->force->pair_map->end())
+        lmp->force->pair_map->erase(found);
+
+      // must delete pair style instance if in use
+
+      if (lmp->force->pair_style) {
+        if (utils::strmatch(lmp->force->pair_style,"^hybrid")) {
+          if (lmp->force->pair_match(name,1,1) != nullptr)
+            lmp->force->create_pair("none",0);
+        } else {
+          if (strcmp(lmp->force->pair_style,name) == 0)
+            lmp->force->create_pair("none",0);
+        }
+      }
+
+    } else if (pstyle == "bond") {
+
+      auto found = lmp->force->bond_map->find(name);
+      if (found != lmp->force->bond_map->end())
+        lmp->force->bond_map->erase(found);
+
+      // must delete bond style instance if in use
+
+      if ((lmp->force->bond_style != nullptr)
+          && (lmp->force->bond_match(name) != nullptr))
+        lmp->force->create_bond("none",0);
+
+    } else if (pstyle == "angle") {
+
+      auto found = lmp->force->angle_map->find(name);
+      if (found != lmp->force->angle_map->end())
+        lmp->force->angle_map->erase(found);
+
+      // must delete angle style instance if in use
+
+      if ((lmp->force->angle_style != nullptr)
+          && (lmp->force->angle_match(name) != nullptr))
+        lmp->force->create_angle("none",0);
+
+    } else if (pstyle == "dihedral") {
+
+      auto found = lmp->force->dihedral_map->find(name);
+      if (found != lmp->force->dihedral_map->end())
+        lmp->force->dihedral_map->erase(found);
+
+      // must delete dihedral style instance if in use
+
+      if ((lmp->force->dihedral_style)
+          && (lmp->force->dihedral_match(name) != nullptr))
+        lmp->force->create_dihedral("none",0);
+
+    } else if (pstyle == "improper") {
+
+      auto found = lmp->force->improper_map->find(name);
+      if (found != lmp->force->improper_map->end())
+        lmp->force->improper_map->erase(found);
+
+      // must delete improper style instance if in use
+
+      if ((lmp->force->improper_style != nullptr)
+          && (lmp->force->improper_match(name) != nullptr))
+        lmp->force->create_improper("none",0);
+
+    } else if (pstyle == "compute") {
+
+      auto compute_map = lmp->modify->compute_map;
+      auto found = compute_map->find(name);
+      if (found != compute_map->end()) compute_map->erase(name);
+
+      for (int icompute = lmp->modify->find_compute_by_style(name);
+           icompute >= 0; icompute = lmp->modify->find_compute_by_style(name))
+        lmp->modify->delete_compute(icompute);
+
+    } else if (pstyle == "fix") {
+
+      auto fix_map = lmp->modify->fix_map;
+      auto found = fix_map->find(name);
+      if (found != fix_map->end()) fix_map->erase(name);
+
+      for (int ifix = lmp->modify->find_fix_by_style(name);
+           ifix >= 0; ifix = lmp->modify->find_fix_by_style(name))
+        lmp->modify->delete_fix(ifix);
+
+    } else if (pstyle == "region") {
+
+      auto region_map = lmp->domain->region_map;
+      auto found = region_map->find(name);
+      if (found != region_map->end()) region_map->erase(name);
+
+      for (int iregion = lmp->domain->find_region_by_style(name);
+           iregion >= 0; iregion = lmp->domain->find_region_by_style(name))
+        lmp->domain->delete_region(iregion);
+
+    } else if (pstyle == "command") {
+
+      auto command_map = lmp->input->command_map;
+      auto found = command_map->find(name);
+      if (found != command_map->end()) command_map->erase(name);
+    }
+
+    // if reference count is down to zero, close DSO handle.
+
+    -- dso_refcounter[handle];
+    if (dso_refcounter[handle] == 0) {
+#ifndef WIN32
+      dlclose(handle);
+#endif
+    }
+#endif
+  }
+
+  /* --------------------------------------------------------------------
+     unload all loaded plugins
+     -------------------------------------------------------------------- */
+
+  void plugin_clear(LAMMPS *lmp)
+  {
+    while (pluginlist.size() > 0) {
+      auto p = pluginlist.begin();
+      plugin_unload(p->style,p->name,lmp);
+    }
+  }
+
+  /* --------------------------------------------------------------------
+     remove plugin of given name and style from internal lists
+     -------------------------------------------------------------------- */
+
+  void plugin_erase(const char *style, const char *name)
+  {
+    for (auto p=pluginlist.begin(); p != pluginlist.end(); ++p) {
+      if ((strcmp(style,p->style) == 0)
+          && (strcmp(name,p->name) == 0)) {
+        pluginlist.erase(p);
+        return;
+      }
+    }
+  }
+
+  /* --------------------------------------------------------------------
+     number of styles loaded from plugin files
+     -------------------------------------------------------------------- */
+
+  int plugin_get_num_plugins()
+  {
+    return pluginlist.size();
+  }
+
+  /* --------------------------------------------------------------------
+     return position index in list of given plugin of given style
+     -------------------------------------------------------------------- */
+
+  int plugin_find(const char *style, const char *name)
+  {
+    int i=0;
+    for (auto entry : pluginlist) {
+      if ((strcmp(style,entry.style) == 0)
+          && (strcmp(name,entry.name) == 0))
+        return i;
+      ++i;
+    }
+    return -1;
+  }
+
+  /* --------------------------------------------------------------------
+     get pointer to plugin initializer struct at position idx
+     -------------------------------------------------------------------- */
+
+  const lammpsplugin_t *plugin_get_info(int idx)
+  {
+    int i=0;
+    for (auto p=pluginlist.begin(); p != pluginlist.end(); ++p) {
+      if (i == idx) return &(*p);
+      ++i;
+    }
+    return nullptr;
+  }
+}
diff --git a/src/PLUGIN/plugin.h b/src/PLUGIN/plugin.h
new file mode 100644
index 0000000000..946b08db1a
--- /dev/null
+++ b/src/PLUGIN/plugin.h
@@ -0,0 +1,48 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef COMMAND_CLASS
+
+CommandStyle(plugin,Plugin)
+
+#else
+
+#ifndef LMP_PLUGIN_H
+#define LMP_PLUGIN_H
+
+#include "lammpsplugin.h"
+#include "pointers.h"
+
+namespace LAMMPS_NS
+{
+
+  class Plugin : protected Pointers {
+  public:
+    Plugin(class LAMMPS *);
+    void command(int, char **);
+  };
+
+  void plugin_load(const char *, LAMMPS *);
+  void plugin_register(lammpsplugin_t *, void *);
+
+  void plugin_unload(const char *, const char *, LAMMPS *);
+  void plugin_erase(const char *, const char *);
+  void plugin_clear(LAMMPS *);
+
+  int plugin_get_num_plugins();
+  int plugin_find(const char *, const char *);
+  const lammpsplugin_t *plugin_get_info(int);
+}
+
+#endif
+#endif
diff --git a/src/POEMS/fix_poems.cpp b/src/POEMS/fix_poems.cpp
index bb74e90850..3d5b3697f7 100644
--- a/src/POEMS/fix_poems.cpp
+++ b/src/POEMS/fix_poems.cpp
@@ -389,7 +389,7 @@ void FixPOEMS::init()
 
   // rRESPA info
 
-  if (strstr(update->integrate_style,"respa")) {
+  if (utils::strmatch(update->integrate_style,"^respa")) {
     step_respa = ((Respa *) update->integrate)->step;
     nlevels_respa = ((Respa *) update->integrate)->nlevels;
   }
diff --git a/src/PYTHON/fix_python_invoke.cpp b/src/PYTHON/fix_python_invoke.cpp
index 23c4197dca..6483e21f91 100644
--- a/src/PYTHON/fix_python_invoke.cpp
+++ b/src/PYTHON/fix_python_invoke.cpp
@@ -21,6 +21,7 @@
 #include "error.h"
 #include "lmppython.h"
 #include "python_compat.h"
+#include "python_utils.h"
 #include "update.h"
 
 #include <cstring>
@@ -51,12 +52,12 @@ FixPythonInvoke::FixPythonInvoke(LAMMPS *lmp, int narg, char **arg) :
   }
 
   // get Python function
-  PyGILState_STATE gstate = PyGILState_Ensure();
+  PyUtils::GIL lock;
 
   PyObject *pyMain = PyImport_AddModule("__main__");
 
   if (!pyMain) {
-    PyGILState_Release(gstate);
+    PyUtils::Print_Errors();
     error->all(FLERR,"Could not initialize embedded Python");
   }
 
@@ -64,11 +65,19 @@ FixPythonInvoke::FixPythonInvoke(LAMMPS *lmp, int narg, char **arg) :
   pFunc = PyObject_GetAttrString(pyMain, fname);
 
   if (!pFunc) {
-    PyGILState_Release(gstate);
+    PyUtils::Print_Errors();
     error->all(FLERR,"Could not find Python function");
   }
 
-  PyGILState_Release(gstate);
+  lmpPtr = PY_VOID_POINTER(lmp);
+}
+
+/* ---------------------------------------------------------------------- */
+
+FixPythonInvoke::~FixPythonInvoke()
+{
+  PyUtils::GIL lock;
+  Py_CLEAR(lmpPtr);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -82,18 +91,16 @@ int FixPythonInvoke::setmask()
 
 void FixPythonInvoke::end_of_step()
 {
-  PyGILState_STATE gstate = PyGILState_Ensure();
+  PyUtils::GIL lock;
 
-  PyObject *ptr = PY_VOID_POINTER(lmp);
-  PyObject *arglist = Py_BuildValue("(O)", ptr);
+  PyObject * result = PyObject_CallFunction((PyObject*)pFunc, "O", (PyObject*)lmpPtr);
 
-  PyObject *result = PyEval_CallObject((PyObject*)pFunc, arglist);
-  Py_DECREF(arglist);
-  if (!result && (comm->me == 0)) PyErr_Print();
-
-  PyGILState_Release(gstate);
-  if (!result)
+  if (!result) {
+    PyUtils::Print_Errors();
     error->all(FLERR,"Fix python/invoke end_of_step() method failed");
+  }
+
+  Py_CLEAR(result);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -102,16 +109,14 @@ void FixPythonInvoke::post_force(int vflag)
 {
   if (update->ntimestep % nevery != 0) return;
 
-  PyGILState_STATE gstate = PyGILState_Ensure();
+  PyUtils::GIL lock;
 
-  PyObject *ptr = PY_VOID_POINTER(lmp);
-  PyObject *arglist = Py_BuildValue("(Oi)", ptr, vflag);
+  PyObject * result = PyObject_CallFunction((PyObject*)pFunc, "Oi", (PyObject*)lmpPtr, vflag);
 
-  PyObject *result = PyEval_CallObject((PyObject*)pFunc, arglist);
-  Py_DECREF(arglist);
-  if (!result && (comm->me == 0)) PyErr_Print();
-
-  PyGILState_Release(gstate);
-  if (!result)
+  if (!result) {
+    PyUtils::Print_Errors();
     error->all(FLERR,"Fix python/invoke post_force() method failed");
+  }
+
+  Py_CLEAR(result);
 }
diff --git a/src/PYTHON/fix_python_invoke.h b/src/PYTHON/fix_python_invoke.h
index 89310eeded..48fb0b404f 100644
--- a/src/PYTHON/fix_python_invoke.h
+++ b/src/PYTHON/fix_python_invoke.h
@@ -21,6 +21,7 @@ FixStyle(python,FixPythonInvoke)
 #ifndef LMP_FIX_PYTHON_INVOKE_H
 #define LMP_FIX_PYTHON_INVOKE_H
 
+
 #include "fix.h"
 
 namespace LAMMPS_NS {
@@ -28,12 +29,13 @@ namespace LAMMPS_NS {
 class FixPythonInvoke : public Fix {
  public:
   FixPythonInvoke(class LAMMPS *, int, char **);
-  virtual ~FixPythonInvoke() {}
+  virtual ~FixPythonInvoke();
   int setmask();
   virtual void end_of_step();
   virtual void post_force(int);
 
  private:
+  void * lmpPtr;
   void * pFunc;
   int selected_callback;
 };
diff --git a/src/PYTHON/fix_python_move.cpp b/src/PYTHON/fix_python_move.cpp
index 5425b78193..e04a32afe4 100644
--- a/src/PYTHON/fix_python_move.cpp
+++ b/src/PYTHON/fix_python_move.cpp
@@ -21,8 +21,9 @@
 #include "error.h"
 #include "lmppython.h"
 #include "python_compat.h"
+#include "python_utils.h"
 
-#include <cstring>
+#include <string>
 #include <Python.h>   // IWYU pragma: export
 
 using namespace LAMMPS_NS;
@@ -40,7 +41,7 @@ FixPythonMove::FixPythonMove(LAMMPS *lmp, int narg, char **arg) :
 
   py_move = nullptr;
 
-  PyGILState_STATE gstate = PyGILState_Ensure();
+  PyUtils::GIL lock;
 
   // add current directory to PYTHONPATH
   PyObject *py_path = PySys_GetObject((char *)"path");
@@ -48,70 +49,50 @@ FixPythonMove::FixPythonMove(LAMMPS *lmp, int narg, char **arg) :
 
 
   // create integrator instance
-  char *full_cls_name = arg[3];
-  char *lastpos = strrchr(full_cls_name, '.');
+  std::string full_cls_name = arg[3];
+  size_t lastpos = full_cls_name.rfind(".");
 
-  if (lastpos == nullptr) {
+  if (lastpos == std::string::npos) {
     error->all(FLERR,"Fix python/integrate requires fully qualified class name");
   }
 
-  size_t module_name_length = strlen(full_cls_name) - strlen(lastpos);
-  size_t cls_name_length = strlen(lastpos)-1;
+  std::string module_name = full_cls_name.substr(0, lastpos);
+  std::string cls_name = full_cls_name.substr(lastpos+1);
 
-  char *module_name = new char[module_name_length+1];
-  char *cls_name = new char[cls_name_length+1];
-  strncpy(module_name, full_cls_name, module_name_length);
-  module_name[module_name_length] = 0;
-
-  strcpy(cls_name, lastpos+1);
-
-  PyObject *pModule = PyImport_ImportModule(module_name);
+  PyObject *pModule = PyImport_ImportModule(module_name.c_str());
   if (!pModule) {
-    PyErr_Print();
-    PyErr_Clear();
-    PyGILState_Release(gstate);
+    PyUtils::Print_Errors();
     error->all(FLERR,"Loading python integrator module failure");
   }
 
   // create LAMMPS atom type to potential file type mapping in python class
   // by calling 'lammps_pair_style.map_coeff(name,type)'
 
-  PyObject *py_move_type = PyObject_GetAttrString(pModule, cls_name);
+  PyObject *py_move_type = PyObject_GetAttrString(pModule, cls_name.c_str());
   if (!py_move_type) {
-    PyErr_Print();
-    PyErr_Clear();
-    PyGILState_Release(gstate);
+    PyUtils::Print_Errors();
     error->all(FLERR,"Could not find integrator class in module'");
   }
 
-  delete [] module_name;
-  delete [] cls_name;
-
   PyObject *ptr = PY_VOID_POINTER(lmp);
-  PyObject *arglist = Py_BuildValue("(O)", ptr);
-  PyObject *py_move_obj = PyObject_CallObject(py_move_type, arglist);
-  Py_DECREF(arglist);
+  PyObject *py_move_obj = PyObject_CallFunction(py_move_type, "O", ptr);
+  Py_CLEAR(ptr);
 
   if (!py_move_obj) {
-    PyErr_Print();
-    PyErr_Clear();
-    PyGILState_Release(gstate);
+    PyUtils::Print_Errors();
     error->all(FLERR,"Could not instantiate instance of integrator class'");
   }
 
   // check object interface
   py_move = (void *) py_move_obj;
-
-  PyGILState_Release(gstate);
 }
 
 /* ---------------------------------------------------------------------- */
 
 FixPythonMove::~FixPythonMove()
 {
-  PyGILState_STATE gstate = PyGILState_Ensure();
-  if (py_move) Py_DECREF((PyObject*) py_move);
-  PyGILState_Release(gstate);
+  PyUtils::GIL lock;
+  Py_CLEAR(py_move);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -130,122 +111,82 @@ int FixPythonMove::setmask()
 
 void FixPythonMove::init()
 {
-  PyGILState_STATE gstate = PyGILState_Ensure();
-  PyObject *py_move_obj = (PyObject *) py_move;
-  PyObject *py_init = PyObject_GetAttrString(py_move_obj,(char *)"init");
-  if (!py_init) {
-    PyErr_Print();
-    PyErr_Clear();
-    PyGILState_Release(gstate);
-    error->all(FLERR,"Could not find 'init()' method'");
+  PyUtils::GIL lock;
+  PyObject * result = PyObject_CallMethod((PyObject *)py_move, "init", nullptr);
+
+  if (!result) {
+    PyUtils::Print_Errors();
+    error->all(FLERR,"Fix python/move init() method failed");
   }
-  PyObject *result = PyEval_CallObject(py_init, nullptr);
-  if (!result && (comm->me == 0)) PyErr_Print();
-  PyGILState_Release(gstate);
-  if (!result) error->all(FLERR,"Fix python/move init() method failed");
+  Py_CLEAR(result);
 }
 
 /* ---------------------------------------------------------------------- */
 
 void FixPythonMove::initial_integrate(int vflag)
 {
-  PyGILState_STATE gstate = PyGILState_Ensure();
-  PyObject *py_move_obj = (PyObject *) py_move;
-  PyObject *py_initial_integrate = PyObject_GetAttrString(py_move_obj,"initial_integrate");
-  if (!py_initial_integrate) {
-    PyErr_Print();
-    PyErr_Clear();
-    PyGILState_Release(gstate);
-    error->all(FLERR,"Could not find 'initial_integrate' method'");
+  PyUtils::GIL lock;
+  PyObject * result = PyObject_CallMethod((PyObject*)py_move, "initial_integrate", "i", vflag);
+
+  if (!result) {
+    PyUtils::Print_Errors();
+    error->all(FLERR,"Fix python/move initial_integrate() method failed");
   }
-  PyObject *arglist = Py_BuildValue("(i)", vflag);
-  PyObject *result = PyEval_CallObject(py_initial_integrate, arglist);
-  Py_DECREF(arglist);
-  if (!result && (comm->me == 0)) PyErr_Print();
-  PyGILState_Release(gstate);
-  if (!result) error->all(FLERR,"Fix python/move initial_integrate() "
-                          "method failed");
+  Py_CLEAR(result);
 }
 
 /* ---------------------------------------------------------------------- */
 
 void FixPythonMove::final_integrate()
 {
-  PyGILState_STATE gstate = PyGILState_Ensure();
-  PyObject *py_move_obj = (PyObject *) py_move;
-  PyObject *py_final_integrate = PyObject_GetAttrString(py_move_obj,"final_integrate");
-  if (!py_final_integrate) {
-    PyErr_Print();
-    PyErr_Clear();
-    PyGILState_Release(gstate);
-    error->all(FLERR,"Could not find 'final_integrate' method'");
+  PyUtils::GIL lock;
+  PyObject * result = PyObject_CallMethod((PyObject*)py_move, "final_integrate", nullptr);
+
+  if (!result) {
+    PyUtils::Print_Errors();
+    error->all(FLERR,"Fix python/move final_integrate() method failed");
   }
-  PyObject *result = PyEval_CallObject(py_final_integrate, nullptr);
-  if (!result && (comm->me == 0)) PyErr_Print();
-  PyGILState_Release(gstate);
-  if (!result) error->all(FLERR,"Fix python/move final_integrate() method "
-                          "failed");
+  Py_CLEAR(result);
 }
 
 /* ---------------------------------------------------------------------- */
 
 void FixPythonMove::initial_integrate_respa(int vflag, int ilevel, int iloop)
 {
-  PyGILState_STATE gstate = PyGILState_Ensure();
-  PyObject *py_move_obj = (PyObject *) py_move;
-  PyObject *py_initial_integrate_respa = PyObject_GetAttrString(py_move_obj,"initial_integrate_respa");
-  if (!py_initial_integrate_respa) {
-    PyErr_Print();
-    PyErr_Clear();
-    PyGILState_Release(gstate);
-    error->all(FLERR,"Could not find 'initial_integrate_respa' method'");
+  PyUtils::GIL lock;
+  PyObject * result = PyObject_CallMethod((PyObject*)py_move, "initial_integrate_respa", "iii", vflag, ilevel, iloop);
+
+  if (!result) {
+    PyUtils::Print_Errors();
+    error->all(FLERR,"Fix python/move initial_integrate_respa() method failed");
   }
-  PyObject *arglist = Py_BuildValue("(iii)", vflag, ilevel, iloop);
-  PyObject *result = PyEval_CallObject(py_initial_integrate_respa, arglist);
-  Py_DECREF(arglist);
-  if (!result && (comm->me == 0)) PyErr_Print();
-  PyGILState_Release(gstate);
-  if (!result) error->all(FLERR,"Fix python/move initial_integrate_respa() "
-                          "method failed");
+  Py_CLEAR(result);
 }
 
 /* ---------------------------------------------------------------------- */
 
 void FixPythonMove::final_integrate_respa(int ilevel, int iloop)
 {
-  PyGILState_STATE gstate = PyGILState_Ensure();
-  PyObject *py_move_obj = (PyObject *) py_move;
-  PyObject *py_final_integrate_respa = PyObject_GetAttrString(py_move_obj,"final_integrate_respa");
-  if (!py_final_integrate_respa) {
-    PyErr_Print();
-    PyErr_Clear();
-    PyGILState_Release(gstate);
-    error->all(FLERR,"Could not find 'final_integrate_respa' method'");
+  PyUtils::GIL lock;
+  PyObject * result = PyObject_CallMethod((PyObject*)py_move, "final_integrate_respa", "ii", ilevel, iloop);
+
+  if (!result) {
+    PyUtils::Print_Errors();
+    error->all(FLERR,"Fix python/move final_integrate_respa() method failed");
   }
-  PyObject *arglist = Py_BuildValue("(ii)", ilevel, iloop);
-  PyObject *result = PyEval_CallObject(py_final_integrate_respa, arglist);
-  Py_DECREF(arglist);
-  if (!result && (comm->me == 0)) PyErr_Print();
-  PyGILState_Release(gstate);
-  if (!result) error->all(FLERR,"Fix python/move final_integrate_respa() "
-                          "method failed");
+  Py_CLEAR(result);
 }
 
 /* ---------------------------------------------------------------------- */
 
 void FixPythonMove::reset_dt()
 {
-  PyGILState_STATE gstate = PyGILState_Ensure();
-  PyObject *py_move_obj = (PyObject *) py_move;
-  PyObject *py_reset_dt = PyObject_GetAttrString(py_move_obj,"reset_dt");
-  if (!py_reset_dt) {
-    PyErr_Print();
-    PyErr_Clear();
-    PyGILState_Release(gstate);
-    error->all(FLERR,"Could not find 'reset_dt' method'");
+  PyUtils::GIL lock;
+  PyObject * result = PyObject_CallMethod((PyObject*)py_move, "reset_dt", nullptr);
+
+  if (!result) {
+    PyUtils::Print_Errors();
+    error->all(FLERR,"Fix python/move reset_dt() method failed");
   }
-  PyObject *result = PyEval_CallObject(py_reset_dt, nullptr);
-  if (!result && (comm->me == 0)) PyErr_Print();
-  PyGILState_Release(gstate);
-  if (!result) error->all(FLERR,"Fix python/move reset_dt() method failed");
+  Py_CLEAR(result);
 }
diff --git a/src/PYTHON/pair_python.cpp b/src/PYTHON/pair_python.cpp
index eb54d1d4e5..b147c9cb79 100644
--- a/src/PYTHON/pair_python.cpp
+++ b/src/PYTHON/pair_python.cpp
@@ -24,9 +24,10 @@
 #include "memory.h"
 #include "neigh_list.h"
 #include "python_compat.h"
+#include "python_utils.h"
 #include "update.h"
 
-#include <cstring>
+#include <string>
 #include <Python.h>  // IWYU pragma: export
 
 using namespace LAMMPS_NS;
@@ -49,11 +50,15 @@ PairPython::PairPython(LAMMPS *lmp) : Pair(lmp) {
   python->init();
 
   // add current directory to PYTHONPATH
-  PyObject * py_path = PySys_GetObject((char *)"path");
+
+  PyUtils::GIL lock;
+  PyObject *py_path = PySys_GetObject((char *)"path");
   PyList_Append(py_path, PY_STRING_FROM_STRING("."));
 
-  // if LAMMPS_POTENTIALS environment variable is set, add it to PYTHONPATH as well
-  const char * potentials_path = getenv("LAMMPS_POTENTIALS");
+  // if LAMMPS_POTENTIALS environment variable is set,
+  // add it to PYTHONPATH as well
+
+  const char *potentials_path = getenv("LAMMPS_POTENTIALS");
   if (potentials_path != nullptr) {
     PyList_Append(py_path, PY_STRING_FROM_STRING(potentials_path));
   }
@@ -63,7 +68,8 @@ PairPython::PairPython(LAMMPS *lmp) : Pair(lmp) {
 
 PairPython::~PairPython()
 {
-  if (py_potential) Py_DECREF((PyObject*) py_potential);
+  PyUtils::GIL lock;
+  Py_CLEAR(py_potential);
   delete[] skip_types;
 
   if (allocated) {
@@ -98,41 +104,31 @@ void PairPython::compute(int eflag, int vflag)
 
   // prepare access to compute_force and compute_energy functions
 
-  PyGILState_STATE gstate = PyGILState_Ensure();
+  PyUtils::GIL lock;
   PyObject *py_pair_instance = (PyObject *) py_potential;
   PyObject *py_compute_force = PyObject_GetAttrString(py_pair_instance,"compute_force");
   if (!py_compute_force) {
-    PyErr_Print();
-    PyErr_Clear();
-    PyGILState_Release(gstate);
+    PyUtils::Print_Errors();
     error->all(FLERR,"Could not find 'compute_force' method'");
   }
   if (!PyCallable_Check(py_compute_force)) {
-    PyErr_Print();
-    PyErr_Clear();
-    PyGILState_Release(gstate);
+    PyUtils::Print_Errors();
     error->all(FLERR,"Python 'compute_force' is not callable");
   }
 
   PyObject *py_compute_energy = PyObject_GetAttrString(py_pair_instance,"compute_energy");
   if (!py_compute_energy) {
-    PyErr_Print();
-    PyErr_Clear();
-    PyGILState_Release(gstate);
+    PyUtils::Print_Errors();
     error->all(FLERR,"Could not find 'compute_energy' method'");
   }
   if (!PyCallable_Check(py_compute_energy)) {
-    PyErr_Print();
-    PyErr_Clear();
-    PyGILState_Release(gstate);
+    PyUtils::Print_Errors();
     error->all(FLERR,"Python 'compute_energy' is not callable");
   }
 
   PyObject *py_compute_args = PyTuple_New(3);
   if (!py_compute_args) {
-    PyErr_Print();
-    PyErr_Clear();
-    PyGILState_Release(gstate);
+    PyUtils::Print_Errors();
     error->all(FLERR,"Could not create tuple for 'compute' function arguments");
   }
 
@@ -174,13 +170,11 @@ void PairPython::compute(int eflag, int vflag)
         PyTuple_SetItem(py_compute_args,0,py_rsq);
         py_value = PyObject_CallObject(py_compute_force,py_compute_args);
         if (!py_value) {
-          PyErr_Print();
-          PyErr_Clear();
-          PyGILState_Release(gstate);
+          PyUtils::Print_Errors();
           error->all(FLERR,"Calling 'compute_force' function failed");
         }
         fpair = factor_lj*PyFloat_AsDouble(py_value);
-        Py_DECREF(py_value);
+        Py_CLEAR(py_value);
 
         f[i][0] += delx*fpair;
         f[i][1] += dely*fpair;
@@ -193,8 +187,12 @@ void PairPython::compute(int eflag, int vflag)
 
         if (eflag) {
           py_value = PyObject_CallObject(py_compute_energy,py_compute_args);
+          if (!py_value) {
+            PyUtils::Print_Errors();
+            error->all(FLERR,"Calling 'compute_energy' function failed");
+          }
           evdwl = factor_lj*PyFloat_AsDouble(py_value);
-          Py_DECREF(py_value);
+          Py_CLEAR(py_value);
         } else evdwl = 0.0;
 
         if (evflag) ev_tally(i,j,nlocal,newton_pair,
@@ -202,8 +200,7 @@ void PairPython::compute(int eflag, int vflag)
       }
     }
   }
-  Py_DECREF(py_compute_args);
-  PyGILState_Release(gstate);
+  Py_CLEAR(py_compute_args);
 
   if (vflag_fdotr) virial_fdotr_compute();
 }
@@ -256,112 +253,49 @@ void PairPython::coeff(int narg, char **arg)
     error->all(FLERR,"Incorrect args for pair coefficients");
 
   // check if python potential file exists and source it
-  char * full_cls_name = arg[2];
-  char * lastpos = strrchr(full_cls_name, '.');
+  std::string full_cls_name = arg[2];
+  size_t lastpos = full_cls_name.rfind(".");
 
-  if (lastpos == nullptr) {
+  if (lastpos == std::string::npos) {
     error->all(FLERR,"Python pair style requires fully qualified class name");
   }
 
-  size_t module_name_length = strlen(full_cls_name) - strlen(lastpos);
-  size_t cls_name_length = strlen(lastpos)-1;
+  std::string module_name = full_cls_name.substr(0, lastpos);
+  std::string cls_name = full_cls_name.substr(lastpos+1);
 
-  char * module_name = new char[module_name_length+1];
-  char * cls_name = new char[cls_name_length+1];
-  strncpy(module_name, full_cls_name, module_name_length);
-  module_name[module_name_length] = 0;
+  PyUtils::GIL lock;
 
-  strcpy(cls_name, lastpos+1);
-
-  PyGILState_STATE gstate = PyGILState_Ensure();
-
-  PyObject * pModule = PyImport_ImportModule(module_name);
+  PyObject * pModule = PyImport_ImportModule(module_name.c_str());
   if (!pModule) {
-    PyErr_Print();
-    PyErr_Clear();
-    PyGILState_Release(gstate);
+    PyUtils::Print_Errors();
     error->all(FLERR,"Loading python pair style module failure");
   }
 
   // create LAMMPS atom type to potential file type mapping in python class
   // by calling 'lammps_pair_style.map_coeff(name,type)'
 
-  PyObject *py_pair_type = PyObject_GetAttrString(pModule, cls_name);
+  PyObject *py_pair_type = PyObject_GetAttrString(pModule, cls_name.c_str());
   if (!py_pair_type) {
-    PyErr_Print();
-    PyErr_Clear();
-    PyGILState_Release(gstate);
+    PyUtils::Print_Errors();
     error->all(FLERR,"Could not find pair style class in module'");
   }
 
-  delete [] module_name;
-  delete [] cls_name;
-
   PyObject * py_pair_instance = PyObject_CallObject(py_pair_type, nullptr);
   if (!py_pair_instance) {
-    PyErr_Print();
-    PyErr_Clear();
-    PyGILState_Release(gstate);
+    PyUtils::Print_Errors();
     error->all(FLERR,"Could not instantiate instance of pair style class'");
   }
 
   py_potential = (void *) py_pair_instance;
 
-  PyObject *py_check_units = PyObject_GetAttrString(py_pair_instance,"check_units");
-  if (!py_check_units) {
-    PyErr_Print();
-    PyErr_Clear();
-    PyGILState_Release(gstate);
-    error->all(FLERR,"Could not find 'check_units' method'");
-  }
-  if (!PyCallable_Check(py_check_units)) {
-    PyErr_Print();
-    PyErr_Clear();
-    PyGILState_Release(gstate);
-    error->all(FLERR,"Python 'check_units' is not callable");
-  }
-  PyObject *py_units_args = PyTuple_New(1);
-  if (!py_units_args) {
-    PyErr_Print();
-    PyErr_Clear();
-    PyGILState_Release(gstate);
-    error->all(FLERR,"Could not create tuple for 'check_units' function arguments");
-  }
-
-  PyObject *py_name = PY_STRING_FROM_STRING(update->unit_style);
-  PyTuple_SetItem(py_units_args,0,py_name);
-  PyObject *py_value = PyObject_CallObject(py_check_units,py_units_args);
+  PyObject *py_value = PyObject_CallMethod(py_pair_instance, "check_units", "s", update->unit_style);
   if (!py_value) {
-    PyErr_Print();
-    PyErr_Clear();
-    PyGILState_Release(gstate);
+    PyUtils::Print_Errors();
     error->all(FLERR,"Calling 'check_units' function failed");
   }
-  Py_DECREF(py_units_args);
+  Py_CLEAR(py_value);
 
 
-  PyObject *py_map_coeff = PyObject_GetAttrString(py_pair_instance,"map_coeff");
-  if (!py_map_coeff) {
-    PyErr_Print();
-    PyErr_Clear();
-    PyGILState_Release(gstate);
-    error->all(FLERR,"Could not find 'map_coeff' method'");
-  }
-  if (!PyCallable_Check(py_map_coeff)) {
-    PyErr_Print();
-    PyErr_Clear();
-    PyGILState_Release(gstate);
-    error->all(FLERR,"Python 'map_coeff' is not callable");
-  }
-
-  PyObject *py_map_args = PyTuple_New(2);
-  if (!py_map_args) {
-    PyErr_Print();
-    PyErr_Clear();
-    PyGILState_Release(gstate);
-    error->all(FLERR,"Could not create tuple for 'map_coeff' function arguments");
-  }
-
   delete[] skip_types;
   skip_types = new int[ntypes+1];
   skip_types[0] = 1;
@@ -370,25 +304,20 @@ void PairPython::coeff(int narg, char **arg)
       skip_types[i] = 1;
       continue;
     } else skip_types[i] = 0;
-    PyObject *py_type = PY_INT_FROM_LONG(i);
-    py_name = PY_STRING_FROM_STRING(arg[2+i]);
-    PyTuple_SetItem(py_map_args,0,py_name);
-    PyTuple_SetItem(py_map_args,1,py_type);
-    py_value = PyObject_CallObject(py_map_coeff,py_map_args);
+    const int type = i;
+    const char * name = arg[2+i];
+    py_value = PyObject_CallMethod(py_pair_instance, "map_coeff", "si", name, type);
     if (!py_value) {
-      PyErr_Print();
-      PyErr_Clear();
-      PyGILState_Release(gstate);
+      PyUtils::Print_Errors();
       error->all(FLERR,"Calling 'map_coeff' function failed");
     }
+    Py_CLEAR(py_value);
 
     for (int j = i; j <= ntypes ; j++) {
       setflag[i][j] = 1;
       cutsq[i][j] = cut_global*cut_global;
     }
   }
-  Py_DECREF(py_map_args);
-  PyGILState_Release(gstate);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -412,76 +341,52 @@ double PairPython::single(int /* i */, int /* j */, int itype, int jtype,
 
   // prepare access to compute_force and compute_energy functions
 
-  PyGILState_STATE gstate = PyGILState_Ensure();
-  PyObject *py_pair_instance = (PyObject *) py_potential;
-  PyObject *py_compute_force
-    = PyObject_GetAttrString(py_pair_instance,"compute_force");
-  if (!py_compute_force) {
-    PyErr_Print();
-    PyErr_Clear();
-    PyGILState_Release(gstate);
-    error->all(FLERR,"Could not find 'compute_force' method'");
-  }
-  if (!PyCallable_Check(py_compute_force)) {
-    PyErr_Print();
-    PyErr_Clear();
-    PyGILState_Release(gstate);
-    error->all(FLERR,"Python 'compute_force' is not callable");
-  }
+  PyUtils::GIL lock;
+  PyObject *py_compute_force = (PyObject *) get_member_function("compute_force");
+  PyObject *py_compute_energy = (PyObject *) get_member_function("compute_energy");
+  PyObject *py_compute_args = Py_BuildValue("(dii)", rsq, itype, jtype);
 
-  PyObject *py_compute_energy
-    = PyObject_GetAttrString(py_pair_instance,"compute_energy");
-  if (!py_compute_energy) {
-    PyErr_Print();
-    PyErr_Clear();
-    PyGILState_Release(gstate);
-    error->all(FLERR,"Could not find 'compute_energy' method'");
-  }
-  if (!PyCallable_Check(py_compute_energy)) {
-    PyErr_Print();
-    PyErr_Clear();
-    PyGILState_Release(gstate);
-    error->all(FLERR,"Python 'compute_energy' is not callable");
-  }
-
-  PyObject *py_rsq, *py_itype, *py_jtype, *py_value;
-  PyObject *py_compute_args = PyTuple_New(3);
   if (!py_compute_args) {
-    PyErr_Print();
-    PyErr_Clear();
-    PyGILState_Release(gstate);
+    PyUtils::Print_Errors();
     error->all(FLERR,"Could not create tuple for 'compute' function arguments");
   }
 
-  py_itype = PY_INT_FROM_LONG(itype);
-  PyTuple_SetItem(py_compute_args,1,py_itype);
-  py_jtype = PY_INT_FROM_LONG(jtype);
-  PyTuple_SetItem(py_compute_args,2,py_jtype);
-  py_rsq = PyFloat_FromDouble(rsq);
-  PyTuple_SetItem(py_compute_args,0,py_rsq);
-
-  py_value = PyObject_CallObject(py_compute_force,py_compute_args);
+  PyObject * py_value = PyObject_CallObject(py_compute_force, py_compute_args);
   if (!py_value) {
-    PyErr_Print();
-    PyErr_Clear();
-    PyGILState_Release(gstate);
+    PyUtils::Print_Errors();
     error->all(FLERR,"Calling 'compute_force' function failed");
   }
   fforce = factor_lj*PyFloat_AsDouble(py_value);
-  Py_DECREF(py_value);
+  Py_CLEAR(py_value);
 
-  py_value = PyObject_CallObject(py_compute_energy,py_compute_args);
+  py_value = PyObject_CallObject(py_compute_energy, py_compute_args);
   if (!py_value) {
-    PyErr_Print();
-    PyErr_Clear();
-    PyGILState_Release(gstate);
+    PyUtils::Print_Errors();
     error->all(FLERR,"Calling 'compute_energy' function failed");
   }
   double evdwl = factor_lj*PyFloat_AsDouble(py_value);
-  Py_DECREF(py_value);
 
-  Py_DECREF(py_compute_args);
-  PyGILState_Release(gstate);
+  Py_CLEAR(py_value);
+  Py_CLEAR(py_compute_args);
 
   return evdwl;
 }
+
+
+/* ---------------------------------------------------------------------- */
+
+void * PairPython::get_member_function(const char * name)
+{
+  PyUtils::GIL lock;
+  PyObject *py_pair_instance = (PyObject *) py_potential;
+  PyObject * py_mfunc = PyObject_GetAttrString(py_pair_instance, name);
+  if (!py_mfunc) {
+    PyUtils::Print_Errors();
+    error->all(FLERR, fmt::format("Could not find '{}' method'", name));
+  }
+  if (!PyCallable_Check(py_mfunc)) {
+    PyUtils::Print_Errors();
+    error->all(FLERR, fmt::format("Python '{}' is not callable", name));
+  }
+  return py_mfunc;
+}
diff --git a/src/PYTHON/pair_python.h b/src/PYTHON/pair_python.h
index 4c3c00a70d..881bfe2835 100644
--- a/src/PYTHON/pair_python.h
+++ b/src/PYTHON/pair_python.h
@@ -50,6 +50,7 @@ class PairPython : public Pair {
   int  * skip_types;
 
   virtual void allocate();
+  void * get_member_function(const char *);
 };
 
 }
diff --git a/src/PYTHON/python_impl.cpp b/src/PYTHON/python_impl.cpp
index d1f602a1ea..c84d04b4b7 100644
--- a/src/PYTHON/python_impl.cpp
+++ b/src/PYTHON/python_impl.cpp
@@ -21,6 +21,7 @@
 #include "input.h"
 #include "memory.h"
 #include "python_compat.h"
+#include "python_utils.h"
 #include "variable.h"
 
 #include <cstring>
@@ -55,6 +56,20 @@ PythonImpl::PythonImpl(LAMMPS *lmp) : Pointers(lmp)
 
   nfunc = 0;
   pfuncs = nullptr;
+
+#if PY_MAJOR_VERSION >= 3
+#ifndef Py_LIMITED_API
+  // check for PYTHONUNBUFFERED environment variable
+  const char * PYTHONUNBUFFERED = getenv("PYTHONUNBUFFERED");
+
+  if (PYTHONUNBUFFERED != nullptr && strcmp(PYTHONUNBUFFERED, "1") == 0) {
+    // Python Global configuration variable
+    // Force the stdout and stderr streams to be unbuffered.
+    Py_UnbufferedStdioFlag = 1;
+  }
+#endif
+#endif
+
   // one-time initialization of Python interpreter
   // pyMain stores pointer to main module
   external_interpreter = Py_IsInitialized();
@@ -77,13 +92,12 @@ PythonImpl::PythonImpl(LAMMPS *lmp) : Pointers(lmp)
   }
 #endif
 
-  PyGILState_STATE gstate = PyGILState_Ensure();
+  PyUtils::GIL lock;
 
   PyObject *pModule = PyImport_AddModule("__main__");
   if (!pModule) error->all(FLERR,"Could not initialize embedded Python");
 
   pyMain = (void *) pModule;
-  PyGILState_Release(gstate);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -92,23 +106,19 @@ PythonImpl::~PythonImpl()
 {
   if (pyMain) {
     // clean up
-    PyGILState_STATE gstate = PyGILState_Ensure();
+    PyUtils::GIL lock;
 
     for (int i = 0; i < nfunc; i++) {
       delete [] pfuncs[i].name;
       deallocate(i);
-      PyObject *pFunc = (PyObject *) pfuncs[i].pFunc;
-      Py_XDECREF(pFunc);
+      Py_CLEAR(pfuncs[i].pFunc);
     }
+  }
 
-    // shutdown Python interpreter
-
-    if (!external_interpreter) {
-      Py_Finalize();
-    }
-    else {
-      PyGILState_Release(gstate);
-    }
+  // shutdown Python interpreter
+  if (!external_interpreter) {
+    PyGILState_Ensure();
+    Py_Finalize();
   }
 
   memory->sfree(pfuncs);
@@ -214,7 +224,7 @@ void PythonImpl::command(int narg, char **arg)
 
   int ifunc = create_entry(arg[0]);
 
-  PyGILState_STATE gstate = PyGILState_Ensure();
+  PyUtils::GIL lock;
 
   // send Python code to Python interpreter
   // file: read the file via PyRun_SimpleFile()
@@ -225,14 +235,14 @@ void PythonImpl::command(int narg, char **arg)
     FILE *fp = fopen(pyfile,"r");
 
     if (fp == nullptr) {
-      PyGILState_Release(gstate);
+      PyUtils::Print_Errors();
       error->all(FLERR,"Could not open Python file");
     }
 
     int err = PyRun_SimpleFile(fp,pyfile);
 
     if (err) {
-      PyGILState_Release(gstate);
+      PyUtils::Print_Errors();
       error->all(FLERR,"Could not process Python file");
     }
 
@@ -241,7 +251,7 @@ void PythonImpl::command(int narg, char **arg)
     int err = PyRun_SimpleString(herestr);
 
     if (err) {
-      PyGILState_Release(gstate);
+      PyUtils::Print_Errors();
       error->all(FLERR,"Could not process Python string");
     }
   }
@@ -252,13 +262,13 @@ void PythonImpl::command(int narg, char **arg)
   PyObject *pFunc = PyObject_GetAttrString(pModule,pfuncs[ifunc].name);
 
   if (!pFunc) {
-    PyGILState_Release(gstate);
+    PyUtils::Print_Errors();
     error->all(FLERR,fmt::format("Could not find Python function {}",
                                  pfuncs[ifunc].name));
   }
 
   if (!PyCallable_Check(pFunc)) {
-    PyGILState_Release(gstate);
+    PyUtils::Print_Errors();
     error->all(FLERR,fmt::format("Python function {} is not callable",
                                  pfuncs[ifunc].name));
   }
@@ -270,14 +280,13 @@ void PythonImpl::command(int narg, char **arg)
   delete [] istr;
   delete [] format;
   delete [] pyfile;
-  PyGILState_Release(gstate);
 }
 
 /* ------------------------------------------------------------------ */
 
 void PythonImpl::invoke_function(int ifunc, char *result)
 {
-  PyGILState_STATE gstate = PyGILState_Ensure();
+  PyUtils::GIL lock;
   PyObject *pValue;
   char *str;
 
@@ -289,7 +298,6 @@ void PythonImpl::invoke_function(int ifunc, char *result)
   PyObject *pArgs = PyTuple_New(ninput);
 
   if (!pArgs) {
-    PyGILState_Release(gstate);
     error->all(FLERR,"Could not create Python function arguments");
   }
 
@@ -300,7 +308,6 @@ void PythonImpl::invoke_function(int ifunc, char *result)
         str = input->variable->retrieve(pfuncs[ifunc].svalue[i]);
 
         if (!str) {
-          PyGILState_Release(gstate);
           error->all(FLERR,"Could not evaluate Python function input variable");
         }
 
@@ -313,7 +320,6 @@ void PythonImpl::invoke_function(int ifunc, char *result)
         str = input->variable->retrieve(pfuncs[ifunc].svalue[i]);
 
         if (!str) {
-          PyGILState_Release(gstate);
           error->all(FLERR,"Could not evaluate Python function input variable");
         }
 
@@ -325,7 +331,6 @@ void PythonImpl::invoke_function(int ifunc, char *result)
       if (pfuncs[ifunc].ivarflag[i]) {
         str = input->variable->retrieve(pfuncs[ifunc].svalue[i]);
         if (!str) {
-          PyGILState_Release(gstate);
           error->all(FLERR,"Could not evaluate Python function input variable");
         }
 
@@ -336,7 +341,6 @@ void PythonImpl::invoke_function(int ifunc, char *result)
     } else if (itype == PTR) {
       pValue = PY_VOID_POINTER(lmp);
     } else {
-      PyGILState_Release(gstate);
       error->all(FLERR,"Unsupported variable type");
     }
     PyTuple_SetItem(pArgs,i,pValue);
@@ -346,15 +350,13 @@ void PythonImpl::invoke_function(int ifunc, char *result)
   // error check with one() since only some procs may fail
 
   pValue = PyObject_CallObject(pFunc,pArgs);
+  Py_CLEAR(pArgs);
 
   if (!pValue) {
-    PyErr_Print();
-    PyGILState_Release(gstate);
+    PyUtils::Print_Errors();
     error->one(FLERR,"Python function evaluation failed");
   }
 
-  Py_DECREF(pArgs);
-
   // function returned a value
   // assign it to result string stored by python-style variable
   // or if user specified a length, assign it to longstr
@@ -371,10 +373,8 @@ void PythonImpl::invoke_function(int ifunc, char *result)
         strncpy(pfuncs[ifunc].longstr,pystr,pfuncs[ifunc].length_longstr);
       else strncpy(result,pystr,VALUELENGTH-1);
     }
-    Py_DECREF(pValue);
   }
-
-  PyGILState_Release(gstate);
+  Py_CLEAR(pValue);
 }
 
 /* ------------------------------------------------------------------ */
@@ -496,6 +496,7 @@ int PythonImpl::create_entry(char *name)
                  "cannot be used unless output is a string");
     pfuncs[ifunc].length_longstr = length_longstr;
     pfuncs[ifunc].longstr = new char[length_longstr+1];
+    pfuncs[ifunc].longstr[length_longstr] = '\0';
   }
 
   if (strstr(ostr,"v_") != ostr) error->all(FLERR,"Invalid python command");
@@ -508,11 +509,8 @@ int PythonImpl::create_entry(char *name)
 
 int PythonImpl::execute_string(char *cmd)
 {
-  PyGILState_STATE gstate = PyGILState_Ensure();
-  int err = PyRun_SimpleString(cmd);
-  PyGILState_Release(gstate);
-
-  return err;
+  PyUtils::GIL lock;
+  return PyRun_SimpleString(cmd);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -522,9 +520,8 @@ int PythonImpl::execute_file(char *fname)
   FILE *fp = fopen(fname,"r");
   if (fp == nullptr) return -1;
 
-  PyGILState_STATE gstate = PyGILState_Ensure();
+  PyUtils::GIL lock;
   int err = PyRun_SimpleFile(fp,fname);
-  PyGILState_Release(gstate);
 
   if (fp) fclose(fp);
   return err;
diff --git a/src/PYTHON/python_utils.h b/src/PYTHON/python_utils.h
new file mode 100644
index 0000000000..82422916ff
--- /dev/null
+++ b/src/PYTHON/python_utils.h
@@ -0,0 +1,42 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifndef LMP_PYTHON_UTILS_H
+#define LMP_PYTHON_UTILS_H
+
+#include <Python.h>
+
+namespace LAMMPS_NS {
+
+namespace PyUtils {
+
+class GIL {
+  PyGILState_STATE gstate;
+public:
+  GIL() : gstate(PyGILState_Ensure()) {
+  }
+  ~GIL() {
+    PyGILState_Release(gstate);
+  }
+};
+
+static void Print_Errors() {
+  PyErr_Print();
+  PyErr_Clear();
+}
+
+}
+
+}
+
+#endif
diff --git a/src/QEQ/fix_qeq_dynamic.cpp b/src/QEQ/fix_qeq_dynamic.cpp
index 2bd63b718d..b06bde223b 100644
--- a/src/QEQ/fix_qeq_dynamic.cpp
+++ b/src/QEQ/fix_qeq_dynamic.cpp
@@ -78,7 +78,7 @@ void FixQEqDynamic::init()
       error->warning(FLERR,"Fix qeq/dynamic tolerance may be too small"
                     " for damped dynamics");
 
-  if (strstr(update->integrate_style,"respa"))
+  if (utils::strmatch(update->integrate_style,"^respa"))
     nlevels_respa = ((Respa *) update->integrate)->nlevels;
 
 }
diff --git a/src/QEQ/fix_qeq_fire.cpp b/src/QEQ/fix_qeq_fire.cpp
index 6e51c906bc..b33a7745e0 100644
--- a/src/QEQ/fix_qeq_fire.cpp
+++ b/src/QEQ/fix_qeq_fire.cpp
@@ -91,7 +91,7 @@ void FixQEqFire::init()
       error->warning(FLERR,"Fix qeq/fire tolerance may be too small"
                     " for damped fires");
 
-  if (strstr(update->integrate_style,"respa"))
+  if (utils::strmatch(update->integrate_style,"^respa"))
     nlevels_respa = ((Respa *) update->integrate)->nlevels;
 
   comb = (PairComb *) force->pair_match("comb",1);
diff --git a/src/QEQ/fix_qeq_point.cpp b/src/QEQ/fix_qeq_point.cpp
index f112c4859f..3d71135ae1 100644
--- a/src/QEQ/fix_qeq_point.cpp
+++ b/src/QEQ/fix_qeq_point.cpp
@@ -57,7 +57,7 @@ void FixQEqPoint::init()
   int ntypes = atom->ntypes;
   memory->create(shld,ntypes+1,ntypes+1,"qeq:shielding");
 
-  if (strstr(update->integrate_style,"respa"))
+  if (utils::strmatch(update->integrate_style,"^respa"))
     nlevels_respa = ((Respa *) update->integrate)->nlevels;
 
 }
diff --git a/src/QEQ/fix_qeq_shielded.cpp b/src/QEQ/fix_qeq_shielded.cpp
index decfe69ccc..356a747ed3 100644
--- a/src/QEQ/fix_qeq_shielded.cpp
+++ b/src/QEQ/fix_qeq_shielded.cpp
@@ -68,7 +68,7 @@ void FixQEqShielded::init()
       error->all(FLERR,"Invalid param file for fix qeq/shielded");
   }
 
-  if (strstr(update->integrate_style,"respa"))
+  if (utils::strmatch(update->integrate_style,"^respa"))
     nlevels_respa = ((Respa *) update->integrate)->nlevels;
 
 }
diff --git a/src/QEQ/fix_qeq_slater.cpp b/src/QEQ/fix_qeq_slater.cpp
index 5cab1f1979..9b90f78d7a 100644
--- a/src/QEQ/fix_qeq_slater.cpp
+++ b/src/QEQ/fix_qeq_slater.cpp
@@ -79,7 +79,7 @@ void FixQEqSlater::init()
       error->all(FLERR,"Invalid param file for fix qeq/slater");
   }
 
-  if (strstr(update->integrate_style,"respa"))
+  if (utils::strmatch(update->integrate_style,"^respa"))
     nlevels_respa = ((Respa *) update->integrate)->nlevels;
 }
 
diff --git a/src/REPLICA/compute_event_displace.cpp b/src/REPLICA/compute_event_displace.cpp
index 958c2d3c22..0ef14b8603 100644
--- a/src/REPLICA/compute_event_displace.cpp
+++ b/src/REPLICA/compute_event_displace.cpp
@@ -206,7 +206,5 @@ void ComputeEventDisplace::reset_extra_compute_fix(const char *id_new)
   id_event = nullptr;
   if (id_new == nullptr) return;
 
-  int n = strlen(id_new) + 1;
-  id_event = new char[n];
-  strcpy(id_event,id_new);
+  id_event = utils::strdup(id_new);
 }
diff --git a/src/REPLICA/prd.cpp b/src/REPLICA/prd.cpp
index de45116194..40e5fc8833 100644
--- a/src/REPLICA/prd.cpp
+++ b/src/REPLICA/prd.cpp
@@ -77,8 +77,7 @@ void PRD::command(int narg, char **arg)
   t_dephase = utils::inumeric(FLERR,arg[3],false,lmp);
   t_corr = utils::inumeric(FLERR,arg[4],false,lmp);
 
-  char *id_compute = new char[strlen(arg[5])+1];
-  strcpy(id_compute,arg[5]);
+  char *id_compute = utils::strdup(arg[5]);
   int seed = utils::inumeric(FLERR,arg[6],false,lmp);
 
   options(narg-7,&arg[7]);
@@ -875,15 +874,8 @@ void PRD::options(int narg, char **arg)
   temp_flag = 0;
   stepmode = 0;
 
-  char *str = (char *) "geom";
-  int n = strlen(str) + 1;
-  loop_setting = new char[n];
-  strcpy(loop_setting,str);
-
-  str = (char *) "gaussian";
-  n = strlen(str) + 1;
-  dist_setting = new char[n];
-  strcpy(dist_setting,str);
+  loop_setting = utils::strdup("geom");
+  dist_setting = utils::strdup("gaussian");
 
   int iarg = 0;
   while (iarg < narg) {
@@ -912,16 +904,12 @@ void PRD::options(int narg, char **arg)
       else if (strcmp(arg[iarg+1],"local") == 0) loop_setting = nullptr;
       else if (strcmp(arg[iarg+1],"geom") == 0) loop_setting = nullptr;
       else error->all(FLERR,"Illegal prd command");
-      int n = strlen(arg[iarg+1]) + 1;
-      loop_setting = new char[n];
-      strcpy(loop_setting,arg[iarg+1]);
+      loop_setting = utils::strdup(arg[iarg+1]);
 
       if (strcmp(arg[iarg+2],"uniform") == 0) dist_setting = nullptr;
       else if (strcmp(arg[iarg+2],"gaussian") == 0) dist_setting = nullptr;
       else error->all(FLERR,"Illegal prd command");
-      n = strlen(arg[iarg+2]) + 1;
-      dist_setting = new char[n];
-      strcpy(dist_setting,arg[iarg+2]);
+      dist_setting = utils::strdup(arg[iarg+2]);
 
       iarg += 3;
 
diff --git a/src/REPLICA/tad.cpp b/src/REPLICA/tad.cpp
index 0fc611b307..0bab7a31c8 100644
--- a/src/REPLICA/tad.cpp
+++ b/src/REPLICA/tad.cpp
@@ -89,15 +89,12 @@ void TAD::command(int narg, char **arg)
   delta_conf = utils::numeric(FLERR,arg[4],false,lmp);
   tmax = utils::numeric(FLERR,arg[5],false,lmp);
 
-  char *id_compute = new char[strlen(arg[6])+1];
-  strcpy(id_compute,arg[6]);
+  char *id_compute = utils::strdup(arg[6]);
 
   // quench minimizer is set by min_style command
   // NEB minimizer is set by options, default = quickmin
 
-  int n = strlen(update->minimize_style) + 1;
-  min_style = new char[n];
-  strcpy(min_style,update->minimize_style);
+  min_style = utils::strdup(update->minimize_style);
 
   options(narg-7,&arg[7]);
 
@@ -585,9 +582,7 @@ void TAD::options(int narg, char **arg)
   n2steps_neb = 100;
   nevery_neb = 10;
 
-  int n = strlen("quickmin") + 1;
-  min_style_neb = new char[n];
-  strcpy(min_style_neb,"quickmin");
+  min_style_neb = utils::strdup("quickmin");
   dt_neb = update->dt;
   neb_logfilename = nullptr;
 
@@ -619,9 +614,7 @@ void TAD::options(int narg, char **arg)
     } else if (strcmp(arg[iarg],"neb_style") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal tad command");
       delete [] min_style_neb;
-      int n = strlen(arg[iarg+1]) + 1;
-      min_style_neb = new char[n];
-      strcpy(min_style_neb,arg[iarg+1]);
+      min_style_neb = utils::strdup(arg[iarg+1]);
       iarg += 2;
 
     } else if (strcmp(arg[iarg],"neb_step") == 0) {
@@ -635,9 +628,7 @@ void TAD::options(int narg, char **arg)
       if (iarg+2 > narg) error->all(FLERR,"Illegal tad command");
       if (strcmp(arg[iarg+1],"none") == 0) neb_logfilename = nullptr;
       else {
-        int n = strlen(arg[iarg+1]) + 1;
-        neb_logfilename = new char[n];
-        strcpy(neb_logfilename,arg[iarg+1]);
+        neb_logfilename = utils::strdup(arg[iarg+1]);
       }
       iarg += 2;
     } else error->all(FLERR,"Illegal tad command");
diff --git a/src/REPLICA/verlet_split.cpp b/src/REPLICA/verlet_split.cpp
index 506d074eca..d3cda94ef1 100644
--- a/src/REPLICA/verlet_split.cpp
+++ b/src/REPLICA/verlet_split.cpp
@@ -367,7 +367,7 @@ void VerletSplit::run(int n)
         timer->stamp(Timer::PAIR);
       }
 
-      if (atom->molecular) {
+      if (atom->molecular != Atom::ATOMIC) {
         if (force->bond) force->bond->compute(eflag,vflag);
         if (force->angle) force->angle->compute(eflag,vflag);
         if (force->dihedral) force->dihedral->compute(eflag,vflag);
diff --git a/src/RIGID/compute_erotate_rigid.cpp b/src/RIGID/compute_erotate_rigid.cpp
index b20e11e359..d1567cfe2e 100644
--- a/src/RIGID/compute_erotate_rigid.cpp
+++ b/src/RIGID/compute_erotate_rigid.cpp
@@ -12,14 +12,16 @@
 ------------------------------------------------------------------------- */
 
 #include "compute_erotate_rigid.h"
-#include <cstring>
-#include "update.h"
-#include "force.h"
-#include "modify.h"
+
+#include "error.h"
 #include "fix.h"
 #include "fix_rigid.h"
 #include "fix_rigid_small.h"
-#include "error.h"
+#include "force.h"
+#include "modify.h"
+#include "update.h"
+
+#include <cstring>
 
 using namespace LAMMPS_NS;
 
@@ -33,9 +35,7 @@ ComputeERotateRigid::ComputeERotateRigid(LAMMPS *lmp, int narg, char **arg) :
   scalar_flag = 1;
   extscalar = 1;
 
-  int n = strlen(arg[3]) + 1;
-  rfix = new char[n];
-  strcpy(rfix,arg[3]);
+  rfix = utils::strdup(arg[3]);
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/RIGID/compute_ke_rigid.cpp b/src/RIGID/compute_ke_rigid.cpp
index c005f6ac25..9da5aabb9a 100644
--- a/src/RIGID/compute_ke_rigid.cpp
+++ b/src/RIGID/compute_ke_rigid.cpp
@@ -12,14 +12,16 @@
 ------------------------------------------------------------------------- */
 
 #include "compute_ke_rigid.h"
-#include <cstring>
-#include "update.h"
-#include "force.h"
-#include "modify.h"
+
+#include "error.h"
 #include "fix.h"
 #include "fix_rigid.h"
 #include "fix_rigid_small.h"
-#include "error.h"
+#include "force.h"
+#include "modify.h"
+#include "update.h"
+
+#include <cstring>
 
 using namespace LAMMPS_NS;
 
@@ -33,9 +35,7 @@ ComputeKERigid::ComputeKERigid(LAMMPS *lmp, int narg, char **arg) :
   scalar_flag = 1;
   extscalar = 1;
 
-  int n = strlen(arg[3]) + 1;
-  rfix = new char[n];
-  strcpy(rfix,arg[3]);
+  rfix = utils::strdup(arg[3]);
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/RIGID/compute_rigid_local.cpp b/src/RIGID/compute_rigid_local.cpp
index 0a40062055..9de227531d 100644
--- a/src/RIGID/compute_rigid_local.cpp
+++ b/src/RIGID/compute_rigid_local.cpp
@@ -40,9 +40,7 @@ ComputeRigidLocal::ComputeRigidLocal(LAMMPS *lmp, int narg, char **arg) :
   local_flag = 1;
   nvalues = narg - 4;
 
-  int n = strlen(arg[3]) + 1;
-  idrigid = new char[n];
-  strcpy(idrigid,arg[3]);
+  idrigid = utils::strdup(arg[3]);
 
   rstyle = new int[nvalues];
 
diff --git a/src/RIGID/fix_ehex.cpp b/src/RIGID/fix_ehex.cpp
index 7229dc8b02..4bfabea3dd 100644
--- a/src/RIGID/fix_ehex.cpp
+++ b/src/RIGID/fix_ehex.cpp
@@ -24,17 +24,19 @@
 
 #include "fix_ehex.h"
 
-#include <cmath>
-#include <cstring>
 #include "atom.h"
 #include "domain.h"
-#include "region.h"
-#include "group.h"
-#include "force.h"
-#include "update.h"
-#include "modify.h"
-#include "memory.h"
 #include "error.h"
+#include "force.h"
+#include "group.h"
+#include "memory.h"
+#include "modify.h"
+#include "region.h"
+#include "update.h"
+
+#include <cmath>
+#include <cstring>
+
 #include "fix_shake.h"
 
 using namespace LAMMPS_NS;
@@ -91,9 +93,7 @@ FixEHEX::FixEHEX(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg),
       iregion = domain->find_region(arg[iarg+1]);
       if (iregion == -1)
         error->all(FLERR,"Region ID for fix ehex does not exist");
-      int n = strlen(arg[iarg+1]) + 1;
-      idregion = new char[n];
-      strcpy(idregion,arg[iarg+1]);
+      idregion = utils::strdup(arg[iarg+1]);
       iarg += 2;
     }
 
diff --git a/src/RIGID/fix_rattle.cpp b/src/RIGID/fix_rattle.cpp
index aef3cb3964..90aa6d487a 100644
--- a/src/RIGID/fix_rattle.cpp
+++ b/src/RIGID/fix_rattle.cpp
@@ -17,17 +17,18 @@
 
 #include "fix_rattle.h"
 
-#include <cmath>
-#include <cstring>
 #include "atom.h"
-#include "update.h"
-#include "modify.h"
-#include "domain.h"
-#include "force.h"
 #include "comm.h"
+#include "domain.h"
+#include "error.h"
+#include "force.h"
 #include "math_extra.h"
 #include "memory.h"
-#include "error.h"
+#include "modify.h"
+#include "update.h"
+
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
diff --git a/src/RIGID/fix_rigid.cpp b/src/RIGID/fix_rigid.cpp
index c211e0e4ca..3cd4f5dbc8 100644
--- a/src/RIGID/fix_rigid.cpp
+++ b/src/RIGID/fix_rigid.cpp
@@ -13,29 +13,29 @@
 
 #include "fix_rigid.h"
 
-#include <cmath>
-
-#include <cstring>
-#include "math_extra.h"
-#include "math_eigen.h"
 #include "atom.h"
 #include "atom_vec_ellipsoid.h"
 #include "atom_vec_line.h"
 #include "atom_vec_tri.h"
-#include "domain.h"
-#include "update.h"
-#include "respa.h"
-#include "modify.h"
-#include "group.h"
 #include "comm.h"
-#include "random_mars.h"
-#include "force.h"
-#include "input.h"
-#include "variable.h"
-#include "math_const.h"
-#include "memory.h"
+#include "domain.h"
 #include "error.h"
+#include "force.h"
+#include "group.h"
+#include "input.h"
+#include "math_const.h"
+#include "math_eigen.h"
+#include "math_extra.h"
+#include "memory.h"
+#include "modify.h"
+#include "random_mars.h"
+#include "respa.h"
 #include "rigid_const.h"
+#include "update.h"
+#include "variable.h"
+
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -720,17 +720,14 @@ void FixRigid::init()
     }
   }
 
-  // error if npt,nph fix comes before rigid fix
-
-  for (i = 0; i < modify->nfix; i++) {
-    if (strcmp(modify->fix[i]->style,"npt") == 0) break;
-    if (strcmp(modify->fix[i]->style,"nph") == 0) break;
-  }
+  //  error if a fix changing the box comes before rigid fix
 
+  for (i = 0; i < modify->nfix; i++)
+    if (modify->fix[i]->box_change) break;
   if (i < modify->nfix) {
-    for (int j = i; j < modify->nfix; j++)
-      if (strcmp(modify->fix[j]->style,"rigid") == 0)
-        error->all(FLERR,"Rigid fix must come before NPT/NPH fix");
+    for (int j = i+1; j < modify->nfix; j++)
+      if (utils::strmatch(modify->fix[j]->style,"^rigid"))
+        error->all(FLERR,"Rigid fixes must come before any box changing fix");
   }
 
   // add gravity forces based on gravity vector from fix
@@ -738,8 +735,8 @@ void FixRigid::init()
   if (id_gravity) {
     int ifix = modify->find_fix(id_gravity);
     if (ifix < 0) error->all(FLERR,"Fix rigid cannot find fix gravity ID");
-    if (strcmp(modify->fix[ifix]->style,"gravity") != 0)
-      error->all(FLERR,"Fix rigid gravity fix is invalid");
+    if (!utils::strmatch(modify->fix[ifix]->style,"^gravity"))
+      error->all(FLERR,"Fix rigid gravity fix ID is not a gravity fix style");
     int tmp;
     gvec = (double *) modify->fix[ifix]->extract("gvec",tmp);
   }
@@ -750,7 +747,7 @@ void FixRigid::init()
   dtf = 0.5 * update->dt * force->ftm2v;
   dtq = 0.5 * update->dt;
 
-  if (strstr(update->integrate_style,"respa"))
+  if (utils::strmatch(update->integrate_style,"^respa"))
     step_respa = ((Respa *) update->integrate)->step;
 
   // setup rigid bodies, using current atom info. if reinitflag is not set,
diff --git a/src/RIGID/fix_rigid_nh.cpp b/src/RIGID/fix_rigid_nh.cpp
index a29c8d9863..3c4e332fd2 100644
--- a/src/RIGID/fix_rigid_nh.cpp
+++ b/src/RIGID/fix_rigid_nh.cpp
@@ -18,22 +18,24 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_rigid_nh.h"
-#include <cmath>
-#include <cstring>
-#include "math_extra.h"
+
 #include "atom.h"
+#include "comm.h"
 #include "compute.h"
 #include "domain.h"
-#include "update.h"
-#include "modify.h"
-#include "fix_deform.h"
-#include "group.h"
-#include "comm.h"
-#include "force.h"
-#include "kspace.h"
-#include "memory.h"
 #include "error.h"
+#include "fix_deform.h"
+#include "force.h"
+#include "group.h"
+#include "kspace.h"
+#include "math_extra.h"
+#include "memory.h"
+#include "modify.h"
 #include "rigid_const.h"
+#include "update.h"
+
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -234,8 +236,6 @@ void FixRigidNH::init()
   }
 
   g_f = nf_t + nf_r;
-  onednft = 1.0 + (double)(dimension) / (double)g_f;
-  onednfr = (double) (dimension) / (double)g_f;
 
   // see Table 1 in Kamberaj et al
 
@@ -719,6 +719,8 @@ void FixRigidNH::final_integrate()
 
 void FixRigidNH::nhc_temp_integrate()
 {
+  if (g_f == 0) return;
+
   int i,j,k;
   double kt,gfkt_t,gfkt_r,tmp,ms,s,s2;
 
@@ -1063,6 +1065,8 @@ void FixRigidNH::compute_press_target()
 
 void FixRigidNH::nh_epsilon_dot()
 {
+  if (g_f == 0) return;
+
   int i;
   double volume,scale,f_epsilon;
 
@@ -1202,9 +1206,7 @@ int FixRigidNH::modify_param(int narg, char **arg)
       tcomputeflag = 0;
     }
     delete [] id_temp;
-    int n = strlen(arg[1]) + 1;
-    id_temp = new char[n];
-    strcpy(id_temp,arg[1]);
+    id_temp = utils::strdup(arg[1]);
 
     int icompute = modify->find_compute(arg[1]);
     if (icompute < 0)
@@ -1236,9 +1238,7 @@ int FixRigidNH::modify_param(int narg, char **arg)
       pcomputeflag = 0;
     }
     delete [] id_press;
-    int n = strlen(arg[1]) + 1;
-    id_press = new char[n];
-    strcpy(id_press,arg[1]);
+    id_press = utils::strdup(arg[1]);
 
     int icompute = modify->find_compute(arg[1]);
     if (icompute < 0) error->all(FLERR,"Could not find fix_modify pressure ID");
diff --git a/src/RIGID/fix_rigid_nh.h b/src/RIGID/fix_rigid_nh.h
index a8850413eb..10ad9b24fb 100644
--- a/src/RIGID/fix_rigid_nh.h
+++ b/src/RIGID/fix_rigid_nh.h
@@ -38,8 +38,6 @@ class FixRigidNH : public FixRigid {
   double boltz,nktv2p,mvv2e;          // boltzman constant, conversion factors
 
   int nf_t,nf_r;                      // trans/rot degrees of freedom
-  double onednft,onednfr;             // factors 1 + dimension/trans(rot)
-                                      //   degrees of freedom
   double *w,*wdti1,*wdti2,*wdti4;     // Yoshida-Suzuki coefficients
   double *q_t,*q_r;                   // trans/rot thermostat masses
   double *eta_t,*eta_r;               // trans/rot thermostat positions
diff --git a/src/RIGID/fix_rigid_nh_small.cpp b/src/RIGID/fix_rigid_nh_small.cpp
index cfefe285f3..242c33eb3a 100644
--- a/src/RIGID/fix_rigid_nh_small.cpp
+++ b/src/RIGID/fix_rigid_nh_small.cpp
@@ -19,22 +19,24 @@
 
 #include "fix_rigid_nh_small.h"
 
-#include <cmath>
-#include <cstring>
-#include "math_extra.h"
 #include "atom.h"
+#include "comm.h"
 #include "compute.h"
 #include "domain.h"
-#include "update.h"
-#include "modify.h"
-#include "fix_deform.h"
-#include "group.h"
-#include "comm.h"
-#include "force.h"
-#include "kspace.h"
-#include "memory.h"
 #include "error.h"
+#include "fix_deform.h"
+#include "force.h"
+#include "group.h"
+#include "kspace.h"
+#include "math_extra.h"
+#include "memory.h"
+#include "modify.h"
+#include "molecule.h"
 #include "rigid_const.h"
+#include "update.h"
+
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -752,6 +754,8 @@ void FixRigidNHSmall::final_integrate()
 
 void FixRigidNHSmall::nhc_temp_integrate()
 {
+  if (g_f == 0) return;
+
   int i,j,k;
   double kt,gfkt_t,gfkt_r,tmp,ms,s,s2;
 
@@ -1146,6 +1150,8 @@ void FixRigidNHSmall::compute_press_target()
 
 void FixRigidNHSmall::nh_epsilon_dot()
 {
+  if (g_f == 0) return;
+
   int i;
   double volume,scale,f_epsilon;
 
@@ -1202,8 +1208,6 @@ void FixRigidNHSmall::compute_dof()
   nf_r = nfall[1];
 
   g_f = nf_t + nf_r;
-  onednft = 1.0 + (double)(dimension) / (double)g_f;
-  onednfr = (double) (dimension) / (double)g_f;
 }
 
 /* ----------------------------------------------------------------------
@@ -1319,9 +1323,7 @@ int FixRigidNHSmall::modify_param(int narg, char **arg)
       tcomputeflag = 0;
     }
     delete [] id_temp;
-    int n = strlen(arg[1]) + 1;
-    id_temp = new char[n];
-    strcpy(id_temp,arg[1]);
+    id_temp = utils::strdup(arg[1]);
 
     int icompute = modify->find_compute(arg[1]);
     if (icompute < 0)
@@ -1353,9 +1355,7 @@ int FixRigidNHSmall::modify_param(int narg, char **arg)
       pcomputeflag = 0;
     }
     delete [] id_press;
-    int n = strlen(arg[1]) + 1;
-    id_press = new char[n];
-    strcpy(id_press,arg[1]);
+    id_press = utils::strdup(arg[1]);
 
     int icompute = modify->find_compute(arg[1]);
     if (icompute < 0) error->all(FLERR,"Could not find fix_modify pressure ID");
diff --git a/src/RIGID/fix_rigid_nh_small.h b/src/RIGID/fix_rigid_nh_small.h
index e04290aee8..899cec1122 100644
--- a/src/RIGID/fix_rigid_nh_small.h
+++ b/src/RIGID/fix_rigid_nh_small.h
@@ -38,7 +38,6 @@ class FixRigidNHSmall : public FixRigidSmall {
 
   int dimension;                      // # of dimensions
   int nf_t,nf_r;                      // trans/rot degrees of freedom
-  double onednft,onednfr;             // factors 1 + dimension/trans(rot) degrees of freedom
   double *w,*wdti1,*wdti2,*wdti4;     // Yoshida-Suzuki coefficients
   double *q_t,*q_r;                   // trans/rot thermostat masses
   double *eta_t,*eta_r;               // trans/rot thermostat positions
diff --git a/src/RIGID/fix_rigid_nph.cpp b/src/RIGID/fix_rigid_nph.cpp
index a2eb079f5c..1c93df4599 100644
--- a/src/RIGID/fix_rigid_nph.cpp
+++ b/src/RIGID/fix_rigid_nph.cpp
@@ -18,9 +18,9 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_rigid_nph.h"
-#include <cstring>
-#include "modify.h"
+
 #include "error.h"
+#include "modify.h"
 
 using namespace LAMMPS_NS;
 
@@ -55,34 +55,15 @@ FixRigidNPH::FixRigidNPH(LAMMPS *lmp, int narg, char **arg) :
   // compute group = all since pressure is always global (group all)
   //   and thus its KE/temperature contribution should use group all
 
-  int n = strlen(id) + 6;
-  id_temp = new char[n];
-  strcpy(id_temp,id);
-  strcat(id_temp,"_temp");
-
-  char **newarg = new char*[3];
-  newarg[0] = id_temp;
-  newarg[1] = (char *) "all";
-  newarg[2] = (char *) "temp";
-  modify->add_compute(3,newarg);
-  delete [] newarg;
+  id_temp = utils::strdup(std::string(id)+"_temp");
+  modify->add_compute(fmt::format("{} all temp",id_temp));
   tcomputeflag = 1;
 
   // create a new compute pressure style
   // id = fix-ID + press, compute group = all
   // pass id_temp as 4th arg to pressure constructor
 
-  n = strlen(id) + 7;
-  id_press = new char[n];
-  strcpy(id_press,id);
-  strcat(id_press,"_press");
-
-  newarg = new char*[4];
-  newarg[0] = id_press;
-  newarg[1] = (char *) "all";
-  newarg[2] = (char *) "pressure";
-  newarg[3] = id_temp;
-  modify->add_compute(4,newarg);
-  delete [] newarg;
+  id_press = utils::strdup(std::string(id)+"_press");
+  modify->add_compute(fmt::format("{} all pressure {}",id_press,id_temp));
   pcomputeflag = 1;
 }
diff --git a/src/RIGID/fix_rigid_nph_small.cpp b/src/RIGID/fix_rigid_nph_small.cpp
index 414e408a9a..ad5a48f1c2 100644
--- a/src/RIGID/fix_rigid_nph_small.cpp
+++ b/src/RIGID/fix_rigid_nph_small.cpp
@@ -18,9 +18,9 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_rigid_nph_small.h"
-#include <cstring>
-#include "modify.h"
+
 #include "error.h"
+#include "modify.h"
 
 using namespace LAMMPS_NS;
 
@@ -58,34 +58,15 @@ FixRigidNPHSmall::FixRigidNPHSmall(LAMMPS *lmp, int narg, char **arg) :
   // compute group = all since pressure is always global (group all)
   //   and thus its KE/temperature contribution should use group all
 
-  int n = strlen(id) + 6;
-  id_temp = new char[n];
-  strcpy(id_temp,id);
-  strcat(id_temp,"_temp");
-
-  char **newarg = new char*[3];
-  newarg[0] = id_temp;
-  newarg[1] = (char *) "all";
-  newarg[2] = (char *) "temp";
-  modify->add_compute(3,newarg);
-  delete [] newarg;
+  id_temp = utils::strdup(std::string(id)+"_temp");
+  modify->add_compute(fmt::format("{} all temp",id_temp));
   tcomputeflag = 1;
 
   // create a new compute pressure style
   // id = fix-ID + press, compute group = all
   // pass id_temp as 4th arg to pressure constructor
 
-  n = strlen(id) + 7;
-  id_press = new char[n];
-  strcpy(id_press,id);
-  strcat(id_press,"_press");
-
-  newarg = new char*[4];
-  newarg[0] = id_press;
-  newarg[1] = (char *) "all";
-  newarg[2] = (char *) "pressure";
-  newarg[3] = id_temp;
-  modify->add_compute(4,newarg);
-  delete [] newarg;
+  id_press = utils::strdup(std::string(id)+"_press");
+  modify->add_compute(fmt::format("{} all pressure {}",id_press,id_temp));
   pcomputeflag = 1;
 }
diff --git a/src/RIGID/fix_rigid_npt.cpp b/src/RIGID/fix_rigid_npt.cpp
index e50b1a5045..4f65929476 100644
--- a/src/RIGID/fix_rigid_npt.cpp
+++ b/src/RIGID/fix_rigid_npt.cpp
@@ -18,9 +18,9 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_rigid_npt.h"
-#include <cstring>
-#include "modify.h"
+
 #include "error.h"
+#include "modify.h"
 
 using namespace LAMMPS_NS;
 
@@ -65,34 +65,15 @@ FixRigidNPT::FixRigidNPT(LAMMPS *lmp, int narg, char **arg) :
   // compute group = all since pressure is always global (group all)
   //   and thus its KE/temperature contribution should use group all
 
-  int n = strlen(id) + 6;
-  id_temp = new char[n];
-  strcpy(id_temp,id);
-  strcat(id_temp,"_temp");
-
-  char **newarg = new char*[3];
-  newarg[0] = id_temp;
-  newarg[1] = (char *) "all";
-  newarg[2] = (char *) "temp";
-  modify->add_compute(3,newarg);
-  delete [] newarg;
+  id_temp = utils::strdup(std::string(id)+"_temp");
+  modify->add_compute(fmt::format("{} all temp",id_temp));
   tcomputeflag = 1;
 
   // create a new compute pressure style
   // id = fix-ID + press, compute group = all
   // pass id_temp as 4th arg to pressure constructor
 
-  n = strlen(id) + 7;
-  id_press = new char[n];
-  strcpy(id_press,id);
-  strcat(id_press,"_press");
-
-  newarg = new char*[4];
-  newarg[0] = id_press;
-  newarg[1] = (char *) "all";
-  newarg[2] = (char *) "pressure";
-  newarg[3] = id_temp;
-  modify->add_compute(4,newarg);
-  delete [] newarg;
+  id_press = utils::strdup(std::string(id)+"_press");
+  modify->add_compute(fmt::format("{} all pressure {}",id_press,id_temp));
   pcomputeflag = 1;
 }
diff --git a/src/RIGID/fix_rigid_npt_small.cpp b/src/RIGID/fix_rigid_npt_small.cpp
index efb9c414f6..6f7c025bc8 100644
--- a/src/RIGID/fix_rigid_npt_small.cpp
+++ b/src/RIGID/fix_rigid_npt_small.cpp
@@ -18,9 +18,9 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_rigid_npt_small.h"
-#include <cstring>
-#include "modify.h"
+
 #include "error.h"
+#include "modify.h"
 
 using namespace LAMMPS_NS;
 
@@ -69,34 +69,15 @@ FixRigidNPTSmall::FixRigidNPTSmall(LAMMPS *lmp, int narg, char **arg) :
   // compute group = all since pressure is always global (group all)
   //   and thus its KE/temperature contribution should use group all
 
-  int n = strlen(id) + 6;
-  id_temp = new char[n];
-  strcpy(id_temp,id);
-  strcat(id_temp,"_temp");
-
-  char **newarg = new char*[3];
-  newarg[0] = id_temp;
-  newarg[1] = (char *) "all";
-  newarg[2] = (char *) "temp";
-  modify->add_compute(3,newarg);
-  delete [] newarg;
+  id_temp = utils::strdup(std::string(id)+"_temp");
+  modify->add_compute(fmt::format("{} all temp",id_temp));
   tcomputeflag = 1;
 
   // create a new compute pressure style
   // id = fix-ID + press, compute group = all
   // pass id_temp as 4th arg to pressure constructor
 
-  n = strlen(id) + 7;
-  id_press = new char[n];
-  strcpy(id_press,id);
-  strcat(id_press,"_press");
-
-  newarg = new char*[4];
-  newarg[0] = id_press;
-  newarg[1] = (char *) "all";
-  newarg[2] = (char *) "pressure";
-  newarg[3] = id_temp;
-  modify->add_compute(4,newarg);
-  delete [] newarg;
+  id_press = utils::strdup(std::string(id)+"_press");
+  modify->add_compute(fmt::format("{} all pressure {}",id_press,id_temp));
   pcomputeflag = 1;
 }
diff --git a/src/RIGID/fix_rigid_nvt_small.cpp b/src/RIGID/fix_rigid_nvt_small.cpp
index 0bcebd866d..0392f9c881 100644
--- a/src/RIGID/fix_rigid_nvt_small.cpp
+++ b/src/RIGID/fix_rigid_nvt_small.cpp
@@ -18,6 +18,7 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_rigid_nvt_small.h"
+
 #include "error.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/RIGID/fix_rigid_small.cpp b/src/RIGID/fix_rigid_small.cpp
index bdc7330d6d..14bd9f7a55 100644
--- a/src/RIGID/fix_rigid_small.cpp
+++ b/src/RIGID/fix_rigid_small.cpp
@@ -571,16 +571,14 @@ void FixRigidSmall::init()
     }
   }
 
-  // error if npt,nph fix comes before rigid fix
+  // error if a fix changing the box comes before rigid fix
 
-  for (i = 0; i < modify->nfix; i++) {
-    if (strcmp(modify->fix[i]->style,"npt") == 0) break;
-    if (strcmp(modify->fix[i]->style,"nph") == 0) break;
-  }
+  for (i = 0; i < modify->nfix; i++)
+    if (modify->fix[i]->box_change) break;
   if (i < modify->nfix) {
-    for (int j = i; j < modify->nfix; j++)
-      if (strcmp(modify->fix[j]->style,"rigid") == 0)
-        error->all(FLERR,"Rigid fix must come before NPT/NPH fix");
+    for (int j = i+1; j < modify->nfix; j++)
+      if (utils::strmatch(modify->fix[j]->style,"^rigid"))
+        error->all(FLERR,"Rigid fixes must come before any box changing fix");
   }
 
   // add gravity forces based on gravity vector from fix
@@ -588,8 +586,8 @@ void FixRigidSmall::init()
   if (id_gravity) {
     int ifix = modify->find_fix(id_gravity);
     if (ifix < 0) error->all(FLERR,"Fix rigid/small cannot find fix gravity ID");
-    if (strcmp(modify->fix[ifix]->style,"gravity") != 0)
-      error->all(FLERR,"Fix rigid/small gravity fix is invalid");
+    if (!utils::strmatch(modify->fix[ifix]->style,"^gravity"))
+      error->all(FLERR,"Fix rigid gravity fix ID is not a gravity fix style");
     int tmp;
     gvec = (double *) modify->fix[ifix]->extract("gvec",tmp);
   }
@@ -600,7 +598,7 @@ void FixRigidSmall::init()
   dtf = 0.5 * update->dt * force->ftm2v;
   dtq = 0.5 * update->dt;
 
-  if (strstr(update->integrate_style,"respa"))
+  if (utils::strmatch(update->integrate_style,"^respa"))
     step_respa = ((Respa *) update->integrate)->step;
 }
 
diff --git a/src/RIGID/fix_rigid_small.h b/src/RIGID/fix_rigid_small.h
index d6e97c06fd..6534017971 100644
--- a/src/RIGID/fix_rigid_small.h
+++ b/src/RIGID/fix_rigid_small.h
@@ -43,7 +43,7 @@ class FixRigidSmall : public Fix {
   void grow_arrays(int);
   void copy_arrays(int, int, int);
   void set_arrays(int);
-  void set_molecule(int, tagint, int, double *, double *, double *);
+  virtual void set_molecule(int, tagint, int, double *, double *, double *);
 
   int pack_exchange(int, double *);
   int unpack_exchange(int, double *);
diff --git a/src/RIGID/fix_shake.cpp b/src/RIGID/fix_shake.cpp
index adef291ed9..5662e63c88 100644
--- a/src/RIGID/fix_shake.cpp
+++ b/src/RIGID/fix_shake.cpp
@@ -13,25 +13,26 @@
 
 #include "fix_shake.h"
 
+#include "angle.h"
+#include "atom.h"
+#include "atom_vec.h"
+#include "bond.h"
+#include "comm.h"
+#include "domain.h"
+#include "error.h"
+#include "fix_respa.h"
+#include "force.h"
+#include "group.h"
+#include "math_const.h"
+#include "memory.h"
+#include "modify.h"
+#include "molecule.h"
+#include "respa.h"
+#include "update.h"
+
 #include <cmath>
 #include <cctype>
 #include <cstring>
-#include "atom.h"
-#include "atom_vec.h"
-#include "molecule.h"
-#include "update.h"
-#include "respa.h"
-#include "modify.h"
-#include "domain.h"
-#include "force.h"
-#include "bond.h"
-#include "angle.h"
-#include "comm.h"
-#include "group.h"
-#include "fix_respa.h"
-#include "math_const.h"
-#include "memory.h"
-#include "error.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -456,7 +457,7 @@ void FixShake::setup(int vflag)
 
   // set respa to 0 if verlet is used and to 1 otherwise
 
-  if (strstr(update->integrate_style,"verlet"))
+  if (utils::strmatch(update->integrate_style,"^verlet"))
     respa = 0;
   else
     respa = 1;
@@ -2956,7 +2957,7 @@ void FixShake::unpack_forward_comm(int n, int first, double *buf)
 
 void FixShake::reset_dt()
 {
-  if (strstr(update->integrate_style,"verlet")) {
+  if (utils::strmatch(update->integrate_style,"^verlet")) {
     dtv = update->dt;
     if (rattle) dtfsq   = 0.5 * update->dt * update->dt * force->ftm2v;
     else dtfsq = update->dt * update->dt * force->ftm2v;
diff --git a/src/SHOCK/fix_append_atoms.cpp b/src/SHOCK/fix_append_atoms.cpp
index 58e054bda3..8887139ee2 100644
--- a/src/SHOCK/fix_append_atoms.cpp
+++ b/src/SHOCK/fix_append_atoms.cpp
@@ -49,6 +49,7 @@ FixAppendAtoms::FixAppendAtoms(LAMMPS *lmp, int narg, char **arg) :
   scaleflag = 1;
   spatflag=0;
   spatialid = nullptr;
+  size = 0.0;
   xloflag = xhiflag = yloflag = yhiflag = zloflag = zhiflag = 0;
 
   tempflag = 0;
diff --git a/src/SHOCK/fix_msst.cpp b/src/SHOCK/fix_msst.cpp
index 10ec0f0351..7a1efa064f 100644
--- a/src/SHOCK/fix_msst.cpp
+++ b/src/SHOCK/fix_msst.cpp
@@ -19,19 +19,20 @@
 
 #include "fix_msst.h"
 
-#include <cstring>
-#include <cmath>
 #include "atom.h"
-#include "force.h"
 #include "comm.h"
-#include "modify.h"
-#include "fix_external.h"
 #include "compute.h"
-#include "kspace.h"
-#include "update.h"
 #include "domain.h"
-#include "memory.h"
 #include "error.h"
+#include "fix_external.h"
+#include "force.h"
+#include "kspace.h"
+#include "memory.h"
+#include "modify.h"
+#include "update.h"
+
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -840,9 +841,7 @@ int FixMSST::modify_param(int narg, char **arg)
       tflag = 0;
     }
     delete [] id_temp;
-    int n = strlen(arg[1]) + 1;
-    id_temp = new char[n];
-    strcpy(id_temp,arg[1]);
+    id_temp = utils::strdup(arg[1]);
 
     int icompute = modify->find_compute(id_temp);
     if (icompute < 0)
@@ -864,9 +863,7 @@ int FixMSST::modify_param(int narg, char **arg)
       pflag = 0;
     }
     delete [] id_press;
-    int n = strlen(arg[1]) + 1;
-    id_press = new char[n];
-    strcpy(id_press,arg[1]);
+    id_press = utils::strdup(arg[1]);
 
     int icompute = modify->find_compute(id_press);
     if (icompute < 0) error->all(FLERR,"Could not find fix_modify pressure ID");
diff --git a/src/SHOCK/fix_nphug.cpp b/src/SHOCK/fix_nphug.cpp
index 1fa7b77f6a..20038c7df6 100644
--- a/src/SHOCK/fix_nphug.cpp
+++ b/src/SHOCK/fix_nphug.cpp
@@ -12,15 +12,17 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_nphug.h"
-#include <cstring>
-#include <cmath>
-#include "modify.h"
-#include "error.h"
-#include "update.h"
+
 #include "compute.h"
-#include "force.h"
 #include "domain.h"
+#include "error.h"
+#include "force.h"
 #include "group.h"
+#include "modify.h"
+#include "update.h"
+
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -118,51 +120,22 @@ FixNPHug::FixNPHug(LAMMPS *lmp, int narg, char **arg) :
   // compute group = all since pressure is always global (group all)
   // and thus its KE/temperature contribution should use group all
 
-  int n = strlen(id) + 6;
-  id_temp = new char[n];
-  strcpy(id_temp,id);
-  strcat(id_temp,"_temp");
-
-  char **newarg = new char*[3];
-  newarg[0] = id_temp;
-  newarg[1] = (char *) "all";
-  newarg[2] = (char *) "temp";
-
-  modify->add_compute(3,newarg);
-  delete [] newarg;
+  id_temp = utils::strdup(std::string(id)+"_temp");
+  modify->add_compute(fmt::format("{} all temp",id_temp));
   tcomputeflag = 1;
 
   // create a new compute pressure style
   // id = fix-ID + press, compute group = all
   // pass id_temp as 4th arg to pressure constructor
 
-  n = strlen(id) + 7;
-  id_press = new char[n];
-  strcpy(id_press,id);
-  strcat(id_press,"_press");
-
-  newarg = new char*[4];
-  newarg[0] = id_press;
-  newarg[1] = (char *) "all";
-  newarg[2] = (char *) "pressure";
-  newarg[3] = id_temp;
-  modify->add_compute(4,newarg);
-  delete [] newarg;
+  id_press = utils::strdup(std::string(id)+"_press");
+  modify->add_compute(fmt::format("{} all pressure {}",id_press,id_temp));
   pcomputeflag = 1;
 
   // create a new compute potential energy compute
 
-  n = strlen(id) + 4;
-  id_pe = new char[n];
-  strcpy(id_pe,id);
-  strcat(id_pe,"_pe");
-
-  newarg = new char*[3];
-  newarg[0] = id_pe;
-  newarg[1] = (char*)"all";
-  newarg[2] = (char*)"pe";
-  modify->add_compute(3,newarg);
-  delete [] newarg;
+  id_pe = utils::strdup(std::string(id)+"_pe");
+  modify->add_compute(fmt::format("{} all pe",id_pe));
   peflag = 1;
 }
 
diff --git a/src/SHOCK/fix_wall_piston.cpp b/src/SHOCK/fix_wall_piston.cpp
index 66c97bccda..0111214ae9 100644
--- a/src/SHOCK/fix_wall_piston.cpp
+++ b/src/SHOCK/fix_wall_piston.cpp
@@ -43,6 +43,7 @@ FixWallPiston::FixWallPiston(LAMMPS *lmp, int narg, char **arg) :
   tempflag = 0;
   scaleflag = 1;
   roughflag = 0;
+  roughdist = 0.0;
   rampflag = 0;
   rampNL1flag = 0;
   rampNL2flag = 0;
diff --git a/src/SNAP/pair_snap.cpp b/src/SNAP/pair_snap.cpp
index 8673dd09af..ae0023ddec 100644
--- a/src/SNAP/pair_snap.cpp
+++ b/src/SNAP/pair_snap.cpp
@@ -13,19 +13,19 @@
 
 #include "pair_snap.h"
 
-#include <cmath>
-
-#include <cstring>
 #include "atom.h"
-#include "force.h"
 #include "comm.h"
-#include "neighbor.h"
+#include "error.h"
+#include "force.h"
+#include "memory.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
+#include "neighbor.h"
 #include "sna.h"
-#include "memory.h"
-#include "error.h"
+#include "tokenizer.h"
 
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 
@@ -42,8 +42,6 @@ PairSNAP::PairSNAP(LAMMPS *lmp) : Pair(lmp)
   manybody_flag = 1;
   centroidstressflag = CENTROID_NOTAVAIL;
 
-  nelements = 0;
-  elements = nullptr;
   radelem = nullptr;
   wjelem = nullptr;
   coeffelem = nullptr;
@@ -60,14 +58,9 @@ PairSNAP::~PairSNAP()
 {
   if (copymode) return;
 
-  if (nelements) {
-    for (int i = 0; i < nelements; i++)
-      delete[] elements[i];
-    delete[] elements;
-    memory->destroy(radelem);
-    memory->destroy(wjelem);
-    memory->destroy(coeffelem);
-  }
+  memory->destroy(radelem);
+  memory->destroy(wjelem);
+  memory->destroy(coeffelem);
 
   memory->destroy(beta);
   memory->destroy(bispectrum);
@@ -77,7 +70,6 @@ PairSNAP::~PairSNAP()
   if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
-    memory->destroy(map);
   }
 
 }
@@ -362,7 +354,7 @@ void PairSNAP::allocate()
 
   memory->create(setflag,n+1,n+1,"pair:setflag");
   memory->create(cutsq,n+1,n+1,"pair:cutsq");
-  memory->create(map,n+1,"pair:map");
+  map = new int[n+1];
 }
 
 /* ----------------------------------------------------------------------
@@ -381,32 +373,14 @@ void PairSNAP::settings(int narg, char ** /* arg */)
 
 void PairSNAP::coeff(int narg, char **arg)
 {
-  if (narg < 5) error->all(FLERR,"Incorrect args for pair coefficients");
   if (!allocated) allocate();
+  if (narg != 4 + atom->ntypes) error->all(FLERR,"Incorrect args for pair coefficients");
 
-  if (nelements) {
-    for (int i = 0; i < nelements; i++)
-      delete[] elements[i];
-    delete[] elements;
-    memory->destroy(radelem);
-    memory->destroy(wjelem);
-    memory->destroy(coeffelem);
-  }
-
-  char* type1 = arg[0];
-  char* type2 = arg[1];
-  char* coefffilename = arg[2];
-  char* paramfilename = arg[3];
-  char** elemtypes = &arg[4];
-
-  // insure I,J args are * *
-
-  if (strcmp(type1,"*") != 0 || strcmp(type2,"*") != 0)
-    error->all(FLERR,"Incorrect args for pair coefficients");
+  map_element2type(narg-4,arg+4);
 
   // read snapcoeff and snapparam files
 
-  read_files(coefffilename,paramfilename);
+  read_files(arg[2],arg[3]);
 
   if (!quadraticflag)
     ncoeff = ncoeffall - 1;
@@ -423,42 +397,6 @@ void PairSNAP::coeff(int narg, char **arg)
     }
   }
 
-  // read args that map atom types to SNAP elements
-  // map[i] = which element the Ith atom type is, -1 if not mapped
-  // map[0] is not used
-
-  for (int i = 1; i <= atom->ntypes; i++) {
-    char* elemname = elemtypes[i-1];
-    int jelem;
-    for (jelem = 0; jelem < nelements; jelem++)
-      if (strcmp(elemname,elements[jelem]) == 0)
-        break;
-
-    if (jelem < nelements)
-      map[i] = jelem;
-    else if (strcmp(elemname,"NULL") == 0) map[i] = -1;
-    else error->all(FLERR,"Incorrect args for pair coefficients");
-  }
-
-  // clear setflag since coeff() called once with I,J = * *
-
-  int n = atom->ntypes;
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      setflag[i][j] = 0;
-
-  // set setflag i,j for type pairs where both are mapped to elements
-
-  int count = 0;
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      if (map[i] >= 0 && map[j] >= 0) {
-        setflag[i][j] = 1;
-        count++;
-      }
-
-  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
-
   snaptr = new SNA(lmp, rfac0, twojmax,
                    rmin0, switchflag, bzeroflag,
                    chemflag, bnormflag, wselfallflag, nelements);
@@ -517,17 +455,13 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename)
   FILE *fpcoeff;
   if (comm->me == 0) {
     fpcoeff = utils::open_potential(coefffilename,lmp,nullptr);
-    if (fpcoeff == nullptr) {
-      char str[128];
-      snprintf(str,128,"Cannot open SNAP coefficient file %s",coefffilename);
-      error->one(FLERR,str);
-    }
+    if (fpcoeff == nullptr)
+      error->one(FLERR,fmt::format("Cannot open SNAP coefficient file {}: ",
+                                   coefffilename, utils::getsyserror()));
   }
 
   char line[MAXLINE],*ptr;
   int eof = 0;
-
-  int n;
   int nwords = 0;
   while (nwords == 0) {
     if (comm->me == 0) {
@@ -535,113 +469,140 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename)
       if (ptr == nullptr) {
         eof = 1;
         fclose(fpcoeff);
-      } else n = strlen(line) + 1;
+      }
     }
     MPI_Bcast(&eof,1,MPI_INT,0,world);
     if (eof) break;
-    MPI_Bcast(&n,1,MPI_INT,0,world);
-    MPI_Bcast(line,n,MPI_CHAR,0,world);
+    MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world);
 
     // strip comment, skip line if blank
 
-    if ((ptr = strchr(line,'#'))) *ptr = '\0';
-    nwords = utils::count_words(line);
+    nwords = utils::count_words(utils::trim_comment(line));
   }
   if (nwords != 2)
     error->all(FLERR,"Incorrect format in SNAP coefficient file");
 
-  // words = ptrs to all words in line
   // strip single and double quotes from words
 
-  char* words[MAXWORD];
-  int iword = 0;
-  words[iword] = strtok(line,"' \t\n\r\f");
-  iword = 1;
-  words[iword] = strtok(nullptr,"' \t\n\r\f");
+  int nelemtmp = 0;
+  try {
+    ValueTokenizer words(utils::trim_comment(line),"\"' \t\n\r\f");
+    nelemtmp = words.next_int();
+    ncoeffall = words.next_int();
+  } catch (TokenizerException &e) {
+    error->all(FLERR,fmt::format("Incorrect format in SNAP coefficient "
+                                 "file: {}", e.what()));
+  }
 
-  nelements = atoi(words[0]);
-  ncoeffall = atoi(words[1]);
+  // clean out old arrays and set up element lists
 
-  // set up element lists
-
-  elements = new char*[nelements];
+  memory->destroy(radelem);
+  memory->destroy(wjelem);
+  memory->destroy(coeffelem);
   memory->create(radelem,nelements,"pair:radelem");
   memory->create(wjelem,nelements,"pair:wjelem");
   memory->create(coeffelem,nelements,ncoeffall,"pair:coeffelem");
 
-  // Loop over nelements blocks in the SNAP coefficient file
+  // initialize checklist for all required nelements
 
-  for (int ielem = 0; ielem < nelements; ielem++) {
+  int elementflags[nelements];
+  for (int jelem = 0; jelem < nelements; jelem++)
+      elementflags[jelem] = 0;
+
+  // loop over nelemtmp blocks in the SNAP coefficient file
+
+  for (int ielem = 0; ielem < nelemtmp; ielem++) {
 
     if (comm->me == 0) {
       ptr = fgets(line,MAXLINE,fpcoeff);
       if (ptr == nullptr) {
         eof = 1;
         fclose(fpcoeff);
-      } else n = strlen(line) + 1;
+      }
     }
     MPI_Bcast(&eof,1,MPI_INT,0,world);
     if (eof)
       error->all(FLERR,"Incorrect format in SNAP coefficient file");
-    MPI_Bcast(&n,1,MPI_INT,0,world);
-    MPI_Bcast(line,n,MPI_CHAR,0,world);
+    MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world);
 
-    nwords = utils::trim_and_count_words(line);
-    if (nwords != 3)
+    std::vector<std::string> words;
+    try {
+      words = Tokenizer(utils::trim_comment(line),"\"' \t\n\r\f").as_vector();
+    } catch (TokenizerException &e) {
+      // ignore
+    }
+    if (words.size() != 3)
       error->all(FLERR,"Incorrect format in SNAP coefficient file");
 
-    iword = 0;
-    words[iword] = strtok(line,"' \t\n\r\f");
-    iword = 1;
-    words[iword] = strtok(nullptr,"' \t\n\r\f");
-    iword = 2;
-    words[iword] = strtok(nullptr,"' \t\n\r\f");
+    int jelem;
+    for (jelem = 0; jelem < nelements; jelem++)
+      if (words[0] == elements[jelem]) break;
 
-    char* elemtmp = words[0];
-    int n = strlen(elemtmp) + 1;
-    elements[ielem] = new char[n];
-    strcpy(elements[ielem],elemtmp);
+    // if this element not needed, skip this block
 
-    radelem[ielem] = atof(words[1]);
-    wjelem[ielem] = atof(words[2]);
-
-
-    if (comm->me == 0) {
-      if (screen) fprintf(screen,"SNAP Element = %s, Radius %g, Weight %g \n",
-                          elements[ielem], radelem[ielem], wjelem[ielem]);
-      if (logfile) fprintf(logfile,"SNAP Element = %s, Radius %g, Weight %g \n",
-                          elements[ielem], radelem[ielem], wjelem[ielem]);
+    if (jelem == nelements) {
+      if (comm->me == 0) {
+        for (int icoeff = 0; icoeff < ncoeffall; icoeff++) {
+          ptr = fgets(line,MAXLINE,fpcoeff);
+          if (ptr == nullptr) {
+            eof = 1;
+            fclose(fpcoeff);
+          }
+        }
+      }
+      MPI_Bcast(&eof,1,MPI_INT,0,world);
+      if (eof)
+        error->all(FLERR,"Incorrect format in SNAP coefficient file");
+      continue;
     }
 
+    if (elementflags[jelem] == 1)
+      error->all(FLERR,"Incorrect format in SNAP coefficient file");
+    else
+      elementflags[jelem] = 1;
+
+    radelem[jelem] = utils::numeric(FLERR,words[1].c_str(),false,lmp);
+    wjelem[jelem] = utils::numeric(FLERR,words[2].c_str(),false,lmp);
+
+    if (comm->me == 0)
+      utils::logmesg(lmp,fmt::format("SNAP Element = {}, Radius {}, Weight {}\n",
+                                     elements[jelem], radelem[jelem], wjelem[jelem]));
+
     for (int icoeff = 0; icoeff < ncoeffall; icoeff++) {
       if (comm->me == 0) {
         ptr = fgets(line,MAXLINE,fpcoeff);
         if (ptr == nullptr) {
           eof = 1;
           fclose(fpcoeff);
-        } else n = strlen(line) + 1;
+        }
       }
 
       MPI_Bcast(&eof,1,MPI_INT,0,world);
       if (eof)
         error->all(FLERR,"Incorrect format in SNAP coefficient file");
-      MPI_Bcast(&n,1,MPI_INT,0,world);
-      MPI_Bcast(line,n,MPI_CHAR,0,world);
+      MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world);
 
-      nwords = utils::trim_and_count_words(line);
-      if (nwords != 1)
-        error->all(FLERR,"Incorrect format in SNAP coefficient file");
-
-      iword = 0;
-      words[iword] = strtok(line,"' \t\n\r\f");
-
-      coeffelem[ielem][icoeff] = atof(words[0]);
+      try {
+        ValueTokenizer coeff(utils::trim_comment(line));
+        if (coeff.count() != 1)
+          error->all(FLERR,"Incorrect format in SNAP coefficient file");
 
+        coeffelem[jelem][icoeff] = coeff.next_double();
+      } catch (TokenizerException &e) {
+        error->all(FLERR,fmt::format("Incorrect format in SNAP coefficient "
+                                     "file: {}", e.what()));
+      }
     }
   }
 
   if (comm->me == 0) fclose(fpcoeff);
 
+  for (int jelem = 0; jelem < nelements; jelem++) {
+    if (elementflags[jelem] == 0)
+      error->all(FLERR,fmt::format("Element {} not found in SNAP coefficient "
+                                   "file", elements[jelem]));
+  }
+
   // set flags for required keywords
 
   rcutfacflag = 0;
@@ -664,11 +625,9 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename)
   FILE *fpparam;
   if (comm->me == 0) {
     fpparam = utils::open_potential(paramfilename,lmp,nullptr);
-    if (fpparam == nullptr) {
-      char str[128];
-      snprintf(str,128,"Cannot open SNAP parameter file %s",paramfilename);
-      error->one(FLERR,str);
-    }
+    if (fpparam == nullptr)
+      error->one(FLERR,fmt::format("Cannot open SNAP parameter file {}: {}",
+                                   paramfilename, utils::getsyserror()));
   }
 
   eof = 0;
@@ -678,64 +637,66 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename)
       if (ptr == nullptr) {
         eof = 1;
         fclose(fpparam);
-      } else n = strlen(line) + 1;
+      }
     }
     MPI_Bcast(&eof,1,MPI_INT,0,world);
     if (eof) break;
-    MPI_Bcast(&n,1,MPI_INT,0,world);
-    MPI_Bcast(line,n,MPI_CHAR,0,world);
+    MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world);
 
     // strip comment, skip line if blank
 
-    if ((ptr = strchr(line,'#'))) *ptr = '\0';
-    nwords = utils::count_words(line);
-    if (nwords == 0) continue;
-
-    if (nwords != 2)
-      error->all(FLERR,"Incorrect format in SNAP parameter file");
-
-    // words = ptrs to all words in line
-    // strip single and double quotes from words
-
-    char* keywd = strtok(line,"' \t\n\r\f");
-    char* keyval = strtok(nullptr,"' \t\n\r\f");
-
-    if (comm->me == 0) {
-      if (screen) fprintf(screen,"SNAP keyword %s %s \n",keywd,keyval);
-      if (logfile) fprintf(logfile,"SNAP keyword %s %s \n",keywd,keyval);
+    std::vector<std::string> words;
+    try {
+      words = Tokenizer(utils::trim_comment(line),"\"' \t\n\r\f").as_vector();
+    } catch (TokenizerException &e) {
+      // ignore
     }
 
-    if (strcmp(keywd,"rcutfac") == 0) {
-      rcutfac = atof(keyval);
+    if (words.size() == 0) continue;
+    if (words.size() != 2)
+      error->all(FLERR,"Incorrect format in SNAP parameter file");
+
+    auto keywd = words[0];
+    auto keyval = words[1];
+
+    if (comm->me == 0)
+      utils::logmesg(lmp,fmt::format("SNAP keyword {} {}\n",keywd,keyval));
+
+    if (keywd == "rcutfac") {
+      rcutfac = utils::numeric(FLERR,keyval.c_str(),false,lmp);
       rcutfacflag = 1;
-    } else if (strcmp(keywd,"twojmax") == 0) {
-      twojmax = atoi(keyval);
+    } else if (keywd == "twojmax") {
+      twojmax = utils::inumeric(FLERR,keyval.c_str(),false,lmp);
       twojmaxflag = 1;
-    } else if (strcmp(keywd,"rfac0") == 0)
-      rfac0 = atof(keyval);
-    else if (strcmp(keywd,"rmin0") == 0)
-      rmin0 = atof(keyval);
-    else if (strcmp(keywd,"switchflag") == 0)
-      switchflag = atoi(keyval);
-    else if (strcmp(keywd,"bzeroflag") == 0)
-      bzeroflag = atoi(keyval);
-    else if (strcmp(keywd,"quadraticflag") == 0)
-      quadraticflag = atoi(keyval);
-    else if (strcmp(keywd,"chemflag") == 0)
-      chemflag = atoi(keyval);
-    else if (strcmp(keywd,"bnormflag") == 0)
-      bnormflag = atoi(keyval);
-    else if (strcmp(keywd,"wselfallflag") == 0)
-      wselfallflag = atoi(keyval);
-    else if (strcmp(keywd,"chunksize") == 0)
-      chunksize = atoi(keyval);
+    } else if (keywd == "rfac0")
+      rfac0 = utils::numeric(FLERR,keyval.c_str(),false,lmp);
+    else if (keywd == "rmin0")
+      rmin0 = utils::numeric(FLERR,keyval.c_str(),false,lmp);
+    else if (keywd == "switchflag")
+      switchflag = utils::inumeric(FLERR,keyval.c_str(),false,lmp);
+    else if (keywd == "bzeroflag")
+      bzeroflag = utils::inumeric(FLERR,keyval.c_str(),false,lmp);
+    else if (keywd == "quadraticflag")
+      quadraticflag = utils::inumeric(FLERR,keyval.c_str(),false,lmp);
+    else if (keywd == "chemflag")
+      chemflag = utils::inumeric(FLERR,keyval.c_str(),false,lmp);
+    else if (keywd == "bnormflag")
+      bnormflag = utils::inumeric(FLERR,keyval.c_str(),false,lmp);
+    else if (keywd == "wselfallflag")
+      wselfallflag = utils::inumeric(FLERR,keyval.c_str(),false,lmp);
+    else if (keywd == "chunksize")
+      chunksize = utils::inumeric(FLERR,keyval.c_str(),false,lmp);
     else
-      error->all(FLERR,"Incorrect SNAP parameter file");
+      error->all(FLERR,fmt::format("Unknown parameter '{}' in SNAP "
+                                   "parameter file", keywd));
   }
 
   if (rcutfacflag == 0 || twojmaxflag == 0)
     error->all(FLERR,"Incorrect SNAP parameter file");
 
+  if (chemflag && nelemtmp != nelements)
+    error->all(FLERR,"Incorrect SNAP parameter file");
+
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/SNAP/pair_snap.h b/src/SNAP/pair_snap.h
index d60000da3a..ee596d2ba7 100644
--- a/src/SNAP/pair_snap.h
+++ b/src/SNAP/pair_snap.h
@@ -50,14 +50,11 @@ protected:
   void compute_bispectrum();
 
   double rcutmax;               // max cutoff for all elements
-  int nelements;                // # of unique elements
-  char **elements;              // names of unique elements
   double *radelem;              // element radii
   double *wjelem;               // elements weights
   double **coeffelem;           // element bispectrum coefficients
   double** beta;                // betas for all atoms in list
   double** bispectrum;          // bispectrum components for all atoms in list
-  int *map;                     // mapping from atom types to elements
   int twojmax, switchflag, bzeroflag, bnormflag;
   int chemflag, wselfallflag;
   int chunksize;
diff --git a/src/SPIN/fix_neb_spin.cpp b/src/SPIN/fix_neb_spin.cpp
index 935365ce1b..620d0a47bd 100644
--- a/src/SPIN/fix_neb_spin.cpp
+++ b/src/SPIN/fix_neb_spin.cpp
@@ -23,18 +23,19 @@
 
 #include "fix_neb_spin.h"
 
-#include <cmath>
-#include <cstring>
-#include "universe.h"
-#include "update.h"
 #include "atom.h"
 #include "comm.h"
-#include "modify.h"
 #include "compute.h"
-#include "group.h"
-#include "memory.h"
 #include "error.h"
 #include "force.h"
+#include "group.h"
+#include "memory.h"
+#include "modify.h"
+#include "universe.h"
+#include "update.h"
+
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -120,17 +121,8 @@ FixNEBSpin::FixNEBSpin(LAMMPS *lmp, int narg, char **arg) :
   // create a new compute pe style
   // id = fix-ID + pe, compute group = all
 
-  int n = strlen(id) + 4;
-  id_pe = new char[n];
-  strcpy(id_pe,id);
-  strcat(id_pe,"_pe");
-
-  char **newarg = new char*[3];
-  newarg[0] = id_pe;
-  newarg[1] = (char *) "all";
-  newarg[2] = (char *) "pe";
-  modify->add_compute(3,newarg);
-  delete [] newarg;
+  id_pe = utils::strdup(std::string(id)+"_pe");
+  modify->add_compute(std::string(id_pe)+" all pe");
 
   // initialize local storage
 
diff --git a/src/SPIN/fix_precession_spin.cpp b/src/SPIN/fix_precession_spin.cpp
index 70ea7e1a09..17b9d3eb22 100644
--- a/src/SPIN/fix_precession_spin.cpp
+++ b/src/SPIN/fix_precession_spin.cpp
@@ -186,7 +186,7 @@ void FixPrecessionSpin::init()
   k1ch = k1c/hbar;
   k2ch = k2c/hbar;
 
-  if (strstr(update->integrate_style,"respa")) {
+  if (utils::strmatch(update->integrate_style,"^respa")) {
     ilevel_respa = ((Respa *) update->integrate)->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
@@ -225,7 +225,7 @@ void FixPrecessionSpin::init()
 
 void FixPrecessionSpin::setup(int vflag)
 {
-  if (strstr(update->integrate_style,"verlet"))
+  if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
     ((Respa *) update->integrate)->copy_flevel_f(ilevel_respa);
diff --git a/src/STUBS/Makefile b/src/STUBS/Makefile
index 3c3c3b46d9..c9b6fdb65a 100644
--- a/src/STUBS/Makefile
+++ b/src/STUBS/Makefile
@@ -11,13 +11,13 @@ SHELL = /bin/sh
 
 # Files
 
-SRC =		mpi.c
+SRC =		mpi.cpp
 INC =		mpi.h
 
 # Definitions
 
 EXE =		libmpi_stubs.a
-OBJ = 		$(SRC:.c=.o)
+OBJ = 		$(SRC:.cpp=.o)
 
 # System-specific settings
 
@@ -36,7 +36,7 @@ clean:
 
 # Compilation rules
 
-.c.o:
+.cpp.o:
 	$(CC) $(CCFLAGS) -c $<
 
 # Individual dependencies
diff --git a/src/STUBS/Makefile.mingw32-cross b/src/STUBS/Makefile.mingw32-cross
index 4144954ec7..2934bbd468 100644
--- a/src/STUBS/Makefile.mingw32-cross
+++ b/src/STUBS/Makefile.mingw32-cross
@@ -5,17 +5,17 @@ SHELL = /bin/sh
 
 # Files
 
-SRC =		mpi.c
+SRC =		mpi.cpp
 INC =		mpi.h
 
 # Definitions
 
 EXE =		libmpi_mingw32.a
-OBJ = 		$(SRC:%.c=%_mingw32.o)
+OBJ = 		$(SRC:%.cpp=%_mingw32.o)
 
 # System-specific settings
 
-CC =	        i686-w64-mingw32-gcc
+CC =	        i686-w64-mingw32-g++
 CCFLAGS =	-O2 -Wall -march=i686 -mtune=generic -mfpmath=387 -mpc64 -I.
 ARCHIVE =	i686-w64-mingw32-ar
 ARCHFLAG =	rs
diff --git a/src/STUBS/Makefile.mingw64-cross b/src/STUBS/Makefile.mingw64-cross
index 70b971f262..e62d5dcbe1 100644
--- a/src/STUBS/Makefile.mingw64-cross
+++ b/src/STUBS/Makefile.mingw64-cross
@@ -5,17 +5,17 @@ SHELL = /bin/sh
 
 # Files
 
-SRC =		mpi.c
+SRC =		mpi.cpp
 INC =		mpi.h
 
 # Definitions
 
 EXE =		libmpi_mingw64.a
-OBJ = 		$(SRC:%.c=%_mingw64.o)
+OBJ = 		$(SRC:%.cpp=%_mingw64.o)
 
 # System-specific settings
 
-CC =	        x86_64-w64-mingw32-gcc
+CC =	        x86_64-w64-mingw32-g++
 CCFLAGS =	-O2 -Wall -march=core2 -mtune=core2 -msse2 -mpc64 -I.
 ARCHIVE =	x86_64-w64-mingw32-ar
 ARCHFLAG =	rs
diff --git a/src/STUBS/mpi.c b/src/STUBS/mpi.cpp
similarity index 100%
rename from src/STUBS/mpi.c
rename to src/STUBS/mpi.cpp
diff --git a/src/STUBS/mpi.h b/src/STUBS/mpi.h
index 063dc542be..28e897960d 100644
--- a/src/STUBS/mpi.h
+++ b/src/STUBS/mpi.h
@@ -16,12 +16,17 @@
 
 #include <stdlib.h>
 
-/* use C bindings for MPI interface */
+/* We compile STUBS with C++ so the symbols embedded
+ * the serial shared library will not collide with any
+ * corresponding symbols from a real MPI library (which
+ * uses C bindings). As a consequence the header *must*
+ * enforce compiling with C++ only. */
 
-#ifdef __cplusplus
-extern "C" {
+#ifndef __cplusplus
+#error "MPI STUBS must be compiled with a C++ compiler"
 #endif
 
+
 /* Dummy defs for MPI stubs */
 
 #define MPI_COMM_WORLD 0
@@ -176,8 +181,4 @@ int MPI_Alltoallv(void *sendbuf, int *sendcounts, int *sdispls,
                   MPI_Datatype recvtype, MPI_Comm comm);
 /* ---------------------------------------------------------------------- */
 
-#ifdef __cplusplus
-}
-#endif
-
 #endif
diff --git a/src/USER-AWPMD/pair_awpmd_cut.cpp b/src/USER-AWPMD/pair_awpmd_cut.cpp
index 3d4e1f12a7..54f851171b 100644
--- a/src/USER-AWPMD/pair_awpmd_cut.cpp
+++ b/src/USER-AWPMD/pair_awpmd_cut.cpp
@@ -150,7 +150,7 @@ void PairAWPMDCut::compute(int eflag, int vflag)
 
 # if 1
   // mapping of the LAMMPS numbers to the AWPMC numbers
-  vector<int> gmap(ntot,-1);
+  std::vector<int> gmap(ntot,-1);
 
   for (int ii = 0; ii < inum; ii++) {
     int i = ilist[ii];
@@ -226,7 +226,7 @@ void PairAWPMDCut::compute(int eflag, int vflag)
   // prepare the solver object
   wpmd->reset();
 
-  map<int,vector<int> > etmap;
+  std::map<int,std::vector<int> > etmap;
   // add particles to the AWPMD solver object
   for (int i = 0; i < ntot; i++) {
     //int i = ilist[ii];
@@ -246,8 +246,8 @@ void PairAWPMDCut::compute(int eflag, int vflag)
     fi= new Vector_3[wpmd->ni];
 
   // adding electrons
-  for (map<int,vector<int> >::iterator it=etmap.begin(); it!= etmap.end(); ++it) {
-    vector<int> &el=it->second;
+  for (std::map<int,std::vector<int> >::iterator it=etmap.begin(); it!= etmap.end(); ++it) {
+    std::vector<int> &el=it->second;
     if (!el.size()) // should not happen
       continue;
     int s=spin[el[0]] >0 ? 0 : 1;
diff --git a/src/USER-BOCS/compute_pressure_bocs.cpp b/src/USER-BOCS/compute_pressure_bocs.cpp
index a84442e658..43cf7efb8f 100644
--- a/src/USER-BOCS/compute_pressure_bocs.cpp
+++ b/src/USER-BOCS/compute_pressure_bocs.cpp
@@ -59,9 +59,7 @@ ComputePressureBocs::ComputePressureBocs(LAMMPS *lmp, int narg, char **arg) :
 
   if (strcmp(arg[3],"NULL") == 0) id_temp = nullptr;
   else {
-    int n = strlen(arg[3]) + 1;
-    id_temp = new char[n];
-    strcpy(id_temp,arg[3]);
+    id_temp = utils::strdup(arg[3]);
 
     int icompute = modify->find_compute(id_temp);
     if (icompute < 0)
@@ -446,7 +444,5 @@ void ComputePressureBocs::virial_compute(int n, int ndiag)
 void ComputePressureBocs::reset_extra_compute_fix(const char *id_new)
 {
   delete [] id_temp;
-  int n = strlen(id_new) + 1;
-  id_temp = new char[n];
-  strcpy(id_temp,id_new);
+  id_temp = utils::strdup(id_new);
 }
diff --git a/src/USER-BOCS/fix_bocs.cpp b/src/USER-BOCS/fix_bocs.cpp
index 28a0d6c01a..bd217e60a8 100644
--- a/src/USER-BOCS/fix_bocs.cpp
+++ b/src/USER-BOCS/fix_bocs.cpp
@@ -16,11 +16,6 @@
 
 #include "fix_bocs.h"
 
-#include <cstring>
-
-#include <cmath>
-#include <vector>
-
 #include "atom.h"
 #include "citeme.h"
 #include "comm.h"
@@ -29,7 +24,6 @@
 #include "domain.h"
 #include "error.h"
 #include "fix_deform.h"
-
 #include "force.h"
 #include "group.h"
 #include "irregular.h"
@@ -40,6 +34,10 @@
 #include "respa.h"
 #include "update.h"
 
+#include <cmath>
+#include <cstring>
+#include <vector>
+
 using namespace LAMMPS_NS;
 using namespace FixConst;
 
@@ -70,7 +68,8 @@ const int NUM_INPUT_DATA_COLUMNS = 2;     // columns in the pressure correction
 
 FixBocs::FixBocs(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg),
-  rfix(nullptr), id_dilate(nullptr), irregular(nullptr), id_temp(nullptr), id_press(nullptr),
+  rfix(nullptr), id_dilate(nullptr), irregular(nullptr),
+  id_temp(nullptr), id_press(nullptr),
   eta(nullptr), eta_dot(nullptr), eta_dotdot(nullptr),
   eta_mass(nullptr), etap(nullptr), etap_dot(nullptr), etap_dotdot(nullptr),
   etap_mass(nullptr)
@@ -403,38 +402,16 @@ FixBocs::FixBocs(LAMMPS *lmp, int narg, char **arg) :
   // compute group = all since pressure is always global (group all)
   // and thus its KE/temperature contribution should use group all
 
-
-  int n = strlen(id) + 6;
-  id_temp = new char[n];
-  strcpy(id_temp,id);
-  strcat(id_temp,"_temp");
-
-  char **newarg = new char*[3];
-  newarg[0] = id_temp;
-  newarg[1] = (char *) "all";
-  newarg[2] = (char *) "temp";
-
-
-  modify->add_compute(3,newarg);
-  delete [] newarg;
+  id_temp = utils::strdup(std::string(id)+"_temp");
+  modify->add_compute(fmt::format("{} all temp",id_temp));
   tcomputeflag = 1;
 
   // create a new compute pressure style
   // id = fix-ID + press, compute group = all
   // pass id_temp as 4th arg to pressure constructor
 
-  n = strlen(id) + 7;
-  id_press = new char[n];
-  strcpy(id_press,id);
-  strcat(id_press,"_press");
-
-  newarg = new char*[4];
-  newarg[0] = id_press;
-  newarg[1] = (char *) "all";
-  newarg[2] = (char *) "PRESSURE/BOCS";
-  newarg[3] = id_temp;
-  modify->add_compute(4,newarg);
-  delete [] newarg;
+  id_press = utils::strdup(std::string(id)+"_press");
+  modify->add_compute(fmt::format("{} all PRESSURE/BOCS {}",id_press,id_temp));
   pcomputeflag = 1;
 
 /*~ MRD End of stuff copied from fix_npt.cpp~*/
@@ -613,7 +590,7 @@ void FixBocs::init()
   if (force->kspace) kspace_flag = 1;
   else kspace_flag = 0;
 
-  if (strstr(update->integrate_style,"respa")) {
+  if (utils::strmatch(update->integrate_style,"^respa")) {
     nlevels_respa = ((Respa *) update->integrate)->nlevels;
     step_respa = ((Respa *) update->integrate)->step;
     dto = 0.5*step_respa[0];
@@ -1548,9 +1525,7 @@ int FixBocs::modify_param(int narg, char **arg)
       tcomputeflag = 0;
     }
     delete [] id_temp;
-    int n = strlen(arg[1]) + 1;
-    id_temp = new char[n];
-    strcpy(id_temp,arg[1]);
+    id_temp = utils::strdup(arg[1]);
 
     int icompute = modify->find_compute(arg[1]);
     if (icompute < 0)
@@ -1582,9 +1557,7 @@ int FixBocs::modify_param(int narg, char **arg)
       pcomputeflag = 0;
     }
     delete [] id_press;
-    int n = strlen(arg[1]) + 1;
-    id_press = new char[n];
-    strcpy(id_press,arg[1]);
+    id_press = utils::strdup(arg[1]);
 
     int icompute = modify->find_compute(arg[1]);
     if (icompute < 0) error->all(FLERR,"Could not find fix_modify pressure ID");
@@ -1877,7 +1850,7 @@ void FixBocs::reset_dt()
 
   // If using respa, then remap is performed in innermost level
 
-  if (strstr(update->integrate_style,"respa"))
+  if (utils::strmatch(update->integrate_style,"^respa"))
     dto = 0.5*step_respa[0];
 
   if (pstat_flag)
diff --git a/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp b/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp
index f0b3386478..47d16c4806 100644
--- a/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp
+++ b/src/USER-CGDNA/pair_oxdna2_coaxstk.cpp
@@ -551,7 +551,7 @@ void PairOxdna2Coaxstk::coeff(int narg, char **arg)
 {
   int count;
 
-  if (narg != 21) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/coaxstk");
+  if (narg != 21) error->all(FLERR,"Incorrect args for pair coefficients in oxdna2/coaxstk");
   if (!allocated) allocate();
 
   int ilo,ihi,jlo,jhi;
@@ -673,7 +673,7 @@ void PairOxdna2Coaxstk::coeff(int narg, char **arg)
     }
   }
 
-  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/coaxstk");
+  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients in oxdna2/coaxstk");
 
 }
 
diff --git a/src/USER-CGDNA/pair_oxdna2_dh.cpp b/src/USER-CGDNA/pair_oxdna2_dh.cpp
index d877e0bf9a..6b0df2cde6 100644
--- a/src/USER-CGDNA/pair_oxdna2_dh.cpp
+++ b/src/USER-CGDNA/pair_oxdna2_dh.cpp
@@ -273,7 +273,7 @@ void PairOxdna2Dh::coeff(int narg, char **arg)
 {
   int count;
 
-  if (narg != 5) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/dh");
+  if (narg != 5) error->all(FLERR,"Incorrect args for pair coefficients in oxdna2/dh");
   if (!allocated) allocate();
 
   int ilo,ihi,jlo,jhi;
@@ -356,7 +356,7 @@ void PairOxdna2Dh::coeff(int narg, char **arg)
     }
   }
 
-  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/dh");
+  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients in oxdna2/dh");
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/USER-CGDNA/pair_oxrna2_stk.cpp b/src/USER-CGDNA/pair_oxrna2_stk.cpp
index 33480aa380..3b02a57501 100644
--- a/src/USER-CGDNA/pair_oxrna2_stk.cpp
+++ b/src/USER-CGDNA/pair_oxrna2_stk.cpp
@@ -1022,7 +1022,7 @@ void PairOxrna2Stk::coeff(int narg, char **arg)
     }
   }
 
-  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/stk");
+  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients in oxrna2/stk");
 
 }
 
diff --git a/src/USER-CGDNA/pair_oxrna2_xstk.cpp b/src/USER-CGDNA/pair_oxrna2_xstk.cpp
index c3b97bfa9c..71c6ca0356 100644
--- a/src/USER-CGDNA/pair_oxrna2_xstk.cpp
+++ b/src/USER-CGDNA/pair_oxrna2_xstk.cpp
@@ -576,7 +576,7 @@ void PairOxrna2Xstk::coeff(int narg, char **arg)
 {
   int count;
 
-  if (narg != 22) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/xstk");
+  if (narg != 22) error->all(FLERR,"Incorrect args for pair coefficients in oxrna2/xstk");
   if (!allocated) allocate();
 
   int ilo,ihi,jlo,jhi;
@@ -707,7 +707,7 @@ void PairOxrna2Xstk::coeff(int narg, char **arg)
     }
   }
 
-  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients in oxdna/xstk");
+  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients in oxrna2/xstk");
 
 }
 
diff --git a/src/USER-COLVARS/fix_colvars.cpp b/src/USER-COLVARS/fix_colvars.cpp
index 74972a8076..a1b992059e 100644
--- a/src/USER-COLVARS/fix_colvars.cpp
+++ b/src/USER-COLVARS/fix_colvars.cpp
@@ -412,7 +412,7 @@ void FixColvars::init()
   if ((me == 0) && (update->whichflag == 2))
     error->warning(FLERR,"Using fix colvars with minimization");
 
-  if (strstr(update->integrate_style,"respa"))
+  if (utils::strmatch(update->integrate_style,"^respa"))
     nlevels_respa = ((Respa *) update->integrate)->nlevels;
 }
 
@@ -680,7 +680,7 @@ void FixColvars::setup(int vflag)
     proxy->setup();
 
   // initialize forces
-  if (strstr(update->integrate_style,"verlet") || (update->whichflag == 2))
+  if (utils::strmatch(update->integrate_style,"^verlet") || (update->whichflag == 2))
     post_force(vflag);
   else {
     ((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1);
diff --git a/src/USER-COLVARS/group_ndx.cpp b/src/USER-COLVARS/group_ndx.cpp
index 96c3663ca0..995f60ac85 100644
--- a/src/USER-COLVARS/group_ndx.cpp
+++ b/src/USER-COLVARS/group_ndx.cpp
@@ -23,6 +23,8 @@
 #include "error.h"
 #include "group.h"
 
+#include <cmath>
+
 using namespace LAMMPS_NS;
 
 /* ----------------------------------------------------------------------
@@ -40,96 +42,6 @@ static int cmptagint(const void *p1, const void *p2)
   }
 }
 
-/* ----------------------------------------------------------------------
-   helper function. writes out one group to a gromacs style index file
-   ---------------------------------------------------------------------- */
-
-static void write_group(FILE *fp, int gid, Atom *atom, Group *group, int me,
-                        int np, MPI_Comm world, FILE *screen, FILE *logfile)
-{
-  char fmt[16];
-  tagint *sendlist, *recvlist;
-  bigint num = group->count(gid);
-  int lnum, cols;
-
-  if (me == 0) {
-    if (screen) fprintf(screen, " writing group %s... ", group->names[gid]);
-    if (logfile) fprintf(logfile, " writing group %s... ", group->names[gid]);
-
-    // the "all" group in LAMMPS is called "System" in gromacs
-    if (gid == 0) {
-      fputs("[ System ]\n", fp);
-    } else {
-      fprintf(fp,"[ %s ]\n", group->names[gid]);
-    }
-
-    // derive format string for index lists
-    bigint j = atom->natoms;
-    int i=0;
-    while (j > 0) {
-      ++i;
-      j /= 10;
-    }
-    snprintf(fmt,16,"%%%dd ", i);
-    cols = 80 / (i+1);
-  }
-
-  if (num > 0) {
-    const int * const mask = atom->mask;
-    const tagint * const tag = atom->tag;
-    const int groupbit = group->bitmask[gid];
-    const int nlocal = atom->nlocal;
-    int i;
-
-    sendlist = new tagint[nlocal];
-    recvlist = new tagint[num];
-    lnum = 0;
-    for (i = 0; i < nlocal; i++)
-      if (mask[i] & groupbit) sendlist[lnum++] = tag[i];
-
-    int nrecv,allrecv;
-    if (me == 0) {
-      MPI_Status status;
-      MPI_Request request;
-
-      for (i=0; i < lnum; i++)
-        recvlist[i] = sendlist[i];
-
-      allrecv = lnum;
-      for (i=1; i < np; ++i) {
-        MPI_Irecv(recvlist+allrecv,num-allrecv,MPI_LMP_TAGINT,i,0, world,&request);
-        MPI_Send(&nrecv,0,MPI_INT,i,0,world);
-        MPI_Wait(&request,&status);
-        MPI_Get_count(&status,MPI_LMP_TAGINT,&nrecv);
-        allrecv += nrecv;
-      }
-
-      // sort received list
-      qsort((void *)recvlist, num, sizeof(tagint), cmptagint);
-    } else {
-      MPI_Recv(&nrecv,0,MPI_INT,0,0,world,MPI_STATUS_IGNORE);
-      MPI_Rsend(sendlist,lnum,MPI_LMP_TAGINT,0,0,world);
-    }
-    delete [] sendlist;
-  }
-
-  if (me == 0) {
-    int i, j;
-    for (i=0, j=0; i < num; ++i) {
-      fprintf(fp,fmt,recvlist[i]);
-      ++j;
-      if (j == cols) {
-        fputs("\n",fp);
-        j = 0;
-      }
-    }
-    if (j > 0) fputs("\n",fp);
-    if (screen) fputs("done\n",screen);
-    if (logfile) fputs("done\n",logfile);
-  }
-  if (num > 0) delete[] recvlist;
-}
-
 /* ---------------------------------------------------------------------- */
 
 void Group2Ndx::command(int narg, char **arg)
@@ -144,31 +56,100 @@ void Group2Ndx::command(int narg, char **arg)
   if (comm->me == 0) {
     fp = fopen(arg[0], "w");
     if (fp == nullptr)
-      error->one(FLERR,"Cannot open index file for writing");
-
-    if (screen)
-      fprintf(screen, "Writing groups to index file %s:\n",arg[0]);
-    if (logfile)
-      fprintf(logfile,"Writing groups to index file %s:\n",arg[0]);
+      error->one(FLERR,fmt::format("Cannot open index file for writing: {}",
+                                   utils::getsyserror()));
+    utils::logmesg(lmp,fmt::format("Writing groups to index file {}:\n",arg[0]));
   }
 
   if (narg == 1) { // write out all groups
     for (int i=0; i < group->ngroup; ++i) {
-      write_group(fp,i,atom,group,comm->me,comm->nprocs,world,screen,logfile);
+      write_group(fp,i);
     }
-
   } else { // write only selected groups
     for (int i=1; i < narg; ++i) {
       int gid = group->find(arg[i]);
       if (gid < 0) error->all(FLERR, "Non-existing group requested");
-      write_group(fp,gid,atom,group,comm->me,comm->nprocs,world,screen,logfile);
+      write_group(fp,gid);
     }
   }
 
-  if (comm->me == 0) {
-    if (screen) fputs("\n",screen);
-    if (logfile) fputs("\n",logfile);
-    fclose(fp);
-  }
+  if (comm->me == 0) fclose(fp);
 }
 
+/* ----------------------------------------------------------------------
+  write out one group to a Gromacs style index file
+   ---------------------------------------------------------------------- */
+void Group2Ndx::write_group(FILE *fp, int gid)
+{
+  tagint *sendlist, *recvlist;
+  bigint gcount = group->count(gid);
+  int lnum, width, cols;
+
+  if (comm->me == 0) {
+    utils::logmesg(lmp,fmt::format(" writing group {}...",group->names[gid]));
+
+    // the "all" group in LAMMPS is called "System" in Gromacs
+    if (gid == 0) {
+      fputs("[ System ]\n", fp);
+    } else {
+      fmt::print(fp,"[ {} ]\n", group->names[gid]);
+    }
+    width = log10((double) atom->natoms)+2;
+    cols = 80 / width;
+  }
+
+  if (gcount > 0) {
+    const int * const mask = atom->mask;
+    const tagint * const tag = atom->tag;
+    const int groupbit = group->bitmask[gid];
+    const int nlocal = atom->nlocal;
+    int i;
+
+    sendlist = new tagint[nlocal];
+    recvlist = new tagint[gcount];
+    lnum = 0;
+    for (i = 0; i < nlocal; i++)
+      if (mask[i] & groupbit) sendlist[lnum++] = tag[i];
+
+    int nrecv=0;
+    bigint allrecv;
+    if (comm->me == 0) {
+      MPI_Status status;
+      MPI_Request request;
+
+      for (i=0; i < lnum; i++)
+        recvlist[i] = sendlist[i];
+
+      allrecv = lnum;
+      for (i=1; i < comm->nprocs; ++i) {
+        MPI_Irecv(recvlist+allrecv,gcount-allrecv,MPI_LMP_TAGINT,i,0, world,&request);
+        MPI_Send(&nrecv,0,MPI_INT,i,0,world); // block rank "i" until we are ready to receive
+        MPI_Wait(&request,&status);
+        MPI_Get_count(&status,MPI_LMP_TAGINT,&nrecv);
+        allrecv += nrecv;
+      }
+
+      // sort received list
+      qsort((void *)recvlist, allrecv, sizeof(tagint), cmptagint);
+    } else {
+      MPI_Recv(&nrecv,0,MPI_INT,0,0,world,MPI_STATUS_IGNORE);
+      MPI_Rsend(sendlist,lnum,MPI_LMP_TAGINT,0,0,world);
+    }
+    delete [] sendlist;
+  }
+
+  if (comm->me == 0) {
+    int i, j;
+    for (i=0, j=0; i < gcount; ++i) {
+      fmt::print(fp,"{:>{}}",recvlist[i],width);
+      ++j;
+      if (j == cols) {
+        fputs("\n",fp);
+        j = 0;
+      }
+    }
+    if (j > 0) fputs("\n",fp);
+    utils::logmesg(lmp,"done\n");
+  }
+  if (gcount > 0) delete[] recvlist;
+}
diff --git a/src/USER-COLVARS/group_ndx.h b/src/USER-COLVARS/group_ndx.h
index 25c38dcf9f..fa15f0e82e 100644
--- a/src/USER-COLVARS/group_ndx.h
+++ b/src/USER-COLVARS/group_ndx.h
@@ -30,6 +30,8 @@ class Group2Ndx : protected Pointers {
  public:
   Group2Ndx(class LAMMPS *lmp) : Pointers(lmp) {};
   void command(int, char **);
+ private:
+  void write_group(FILE *, int);
 };
 
 }
diff --git a/src/USER-COLVARS/ndx_group.cpp b/src/USER-COLVARS/ndx_group.cpp
index bf1c5d060a..d8d5632b06 100644
--- a/src/USER-COLVARS/ndx_group.cpp
+++ b/src/USER-COLVARS/ndx_group.cpp
@@ -22,64 +22,52 @@
 #include "comm.h"
 #include "error.h"
 #include "group.h"
+#include "memory.h"
+#include "tokenizer.h"
 
-#include <cstring>
+#include <cstdlib>
 
 using namespace LAMMPS_NS;
 #define BUFLEN 4096
 #define DELTA 16384
 
-static char *find_section(FILE *fp, const char *name)
+// read file until next section "name" or any next section if name == ""
+
+static std::string find_section(FILE *fp, const std::string &name)
 {
   char linebuf[BUFLEN];
-  char *n,*p,*t,*r;
 
-  while ((p = fgets(linebuf,BUFLEN,fp))) {
-    t = strtok(p," \t\n\r\f");
-    if ((t != nullptr) && *t == '[') {
-      t = strtok(nullptr," \t\n\r\f");
-      if (t != nullptr) {
-        n = t;
-        t = strtok(nullptr," \t\n\r\f");
-        if ((t != nullptr) && *t == ']') {
-          if ((name == nullptr) || strcmp(name,n) == 0) {
-            int l = strlen(n);
-            r = new char[l+1];
-            strncpy(r,n,l+1);
-            return r;
-          }
-        }
-      }
-    }
+  std::string pattern = "^\\s*\\[\\s+\\S+\\s+\\]\\s*$";
+  if (!name.empty())
+    pattern = fmt::format("^\\s*\\[\\s+{}\\s+\\]\\s*$",name);
+
+  fgets(linebuf,BUFLEN,fp);
+  while (!feof(fp)) {
+    if (utils::strmatch(linebuf,pattern))
+      return Tokenizer(linebuf).as_vector()[1];
+    fgets(linebuf,BUFLEN,fp);
   }
-  return nullptr;
+  return "";
 }
 
-static tagint *read_section(FILE *fp, bigint &num)
+static std::vector<tagint> read_section(FILE *fp, std::string &name)
 {
   char linebuf[BUFLEN];
-  char *p,*t;
-  tagint *tagbuf;
-  bigint nmax;
+  std::vector<tagint> tagbuf;
+  std::string pattern = "^\\s*\\[\\s+\\S+\\s+\\]\\s*$";
 
-  num = 0;
-  nmax = DELTA;
-  tagbuf = (tagint *)malloc(sizeof(tagint)*nmax);
-
-  while ((p = fgets(linebuf,BUFLEN,fp))) {
-    t = strtok(p," \t\n\r\f");
-    while (t != nullptr) {
-      // start of a new section. we are done here.
-      if (*t == '[') return tagbuf;
-
-      tagbuf[num++] = ATOTAGINT(t);
-      if (num == nmax) {
-        nmax += DELTA;
-        tagbuf = (tagint *)realloc(tagbuf,sizeof(tagint)*nmax);
-      }
-      t = strtok(nullptr," \t\n\r\f");
+  while (fgets(linebuf,BUFLEN,fp)) {
+    // start of new section. we are done, update "name"
+    if (utils::strmatch(linebuf,pattern)) {
+      name = Tokenizer(linebuf).as_vector()[1];
+      return tagbuf;
     }
+    ValueTokenizer values(linebuf);
+    while (values.has_next())
+      tagbuf.push_back(values.next_tagint());
   }
+  // set empty name to indicate end of file
+  name = "";
   return tagbuf;
 }
 
@@ -90,153 +78,122 @@ void Ndx2Group::command(int narg, char **arg)
   int len;
   bigint num;
   FILE *fp;
-  char *name = nullptr;
-  tagint *tags;
+  std::string name = "", next;
 
   if (narg < 1) error->all(FLERR,"Illegal ndx2group command");
-
   if (atom->tag_enable == 0)
-      error->all(FLERR,"Must have atom IDs for ndx2group command");
-
+    error->all(FLERR,"Must have atom IDs for ndx2group command");
   if (comm->me == 0) {
     fp = fopen(arg[0], "r");
     if (fp == nullptr)
-      error->one(FLERR,"Cannot open index file for reading");
-
-    if (screen)
-      fprintf(screen, "Reading groups from index file %s:\n",arg[0]);
-    if (logfile)
-      fprintf(logfile,"Reading groups from index file %s:\n",arg[0]);
+      error->one(FLERR,fmt::format("Cannot open index file for reading: {}",
+                                   utils::getsyserror()));
+    utils::logmesg(lmp,fmt::format("Reading groups from index file {}:\n",arg[0]));
   }
 
-  if (narg == 1) {    // restore all groups
+  if (narg == 1) {              // restore all groups
 
-    do {
-      if (comm->me == 0) {
-        len = 0;
+    if (comm->me == 0) {
+      name = find_section(fp,"");
+      while (!name.empty()) {
 
-        // find the next section.
-        // if we had processed a section, before we need to step back
-        if (name != nullptr) {
-          rewind(fp);
-          char *tmp = find_section(fp,name);
-          delete[] tmp;
-          delete[] name;
-          name = nullptr;
+        // skip over group "all", which is called "System" in gromacs
+        if (name == "System") {
+          name = find_section(fp,"");
+          continue;
         }
-        name = find_section(fp,nullptr);
-        if (name != nullptr) {
-          len=strlen(name)+1;
 
-          // skip over group "all", which is called "System" in gromacs
-          if (strcmp(name,"System") == 0) continue;
-
-          if (screen)
-            fprintf(screen," Processing group '%s'\n",name);
-          if (logfile)
-            fprintf(logfile," Processing group '%s'\n",name);
-        }
+        utils::logmesg(lmp,fmt::format(" Processing group '{}'\n",name));
+        len = name.size()+1;
         MPI_Bcast(&len,1,MPI_INT,0,world);
-        if (len > 0) {
-          MPI_Bcast(name,len,MPI_CHAR,0,world);
+        if (len > 1) {
+          MPI_Bcast((void *)name.c_str(),len,MPI_CHAR,0,world);
 
           // read tags for atoms in group and broadcast
-          num = 0;
-          tags = read_section(fp,num);
+          std::vector<tagint> tags = read_section(fp,next);
+          num = tags.size();
           MPI_Bcast(&num,1,MPI_LMP_BIGINT,0,world);
-          MPI_Bcast(tags,num,MPI_LMP_TAGINT,0,world);
-          create(name,num,tags);
-          free(tags);
-        }
-      } else {
-        MPI_Bcast(&len,1,MPI_INT,0,world);
-        if (len > 0) {
-          delete[] name;
-          name = new char[len];
-          MPI_Bcast(name,len,MPI_CHAR,0,world);
-
-          MPI_Bcast(&num,1,MPI_LMP_BIGINT,0,world);
-          tags = (tagint *)malloc(sizeof(tagint)*(num ? num : 1));
-          MPI_Bcast(tags,num,MPI_LMP_TAGINT,0,world);
-          create(name,num,tags);
-          free(tags);
+          MPI_Bcast((void *)tags.data(),num,MPI_LMP_TAGINT,0,world);
+          create(name,tags);
+          name = next;
         }
       }
-    } while (len);
+      len = -1;
+      MPI_Bcast(&len,1,MPI_INT,0,world);
+
+    } else {
+
+      while (1) {
+        MPI_Bcast(&len,1,MPI_INT,0,world);
+        if (len < 0) break;
+        if (len > 1) {
+          char *buf = new char[len];
+          MPI_Bcast(buf,len,MPI_CHAR,0,world);
+          MPI_Bcast(&num,1,MPI_LMP_BIGINT,0,world);
+          tagint *tbuf = new tagint[num];
+          MPI_Bcast(tbuf,num,MPI_LMP_TAGINT,0,world);
+          create(buf,std::vector<tagint>(tbuf,tbuf+num));
+          delete[] buf;
+          delete[] tbuf;
+        }
+      }
+    }
 
   } else {            // restore selected groups
-    for (int idx=1; idx < narg; ++idx) {
 
+    for (int idx=1; idx < narg; ++idx) {
       if (comm->me == 0) {
-        len = 0;
 
         // find named section, search from beginning of file
-        if (name != nullptr) delete[] name;
         rewind(fp);
         name = find_section(fp,arg[idx]);
-        if (name != nullptr) len=strlen(name)+1;
-
-        if (screen)
-          fprintf(screen," %s group '%s'\n",
-                  len ? "Processing" : "Skipping",arg[idx]);
-        if (logfile)
-          fprintf(logfile,"%s group '%s'\n",
-                  len ? "Processing" : "Skipping",arg[idx]);
-
+        utils::logmesg(lmp,fmt::format(" {} group '{}'\n", name.size()
+                                       ? "Processing" : "Skipping",arg[idx]));
+        len = name.size()+1;
         MPI_Bcast(&len,1,MPI_INT,0,world);
-        if (len > 0) {
-          MPI_Bcast(name,len,MPI_CHAR,0,world);
+        if (len > 1) {
+          MPI_Bcast((void *)name.c_str(),len,MPI_CHAR,0,world);
+
           // read tags for atoms in group and broadcast
-          num = 0;
-          tags = read_section(fp,num);
+          std::vector<tagint> tags = read_section(fp,name);
+          num = tags.size();
           MPI_Bcast(&num,1,MPI_LMP_BIGINT,0,world);
-          MPI_Bcast(tags,num,MPI_LMP_TAGINT,0,world);
-          create(name,num,tags);
-          free(tags);
+          MPI_Bcast((void *)tags.data(),num,MPI_LMP_TAGINT,0,world);
+          create(name,tags);
         }
       } else {
-
         MPI_Bcast(&len,1,MPI_INT,0,world);
-        if (len > 0) {
-          delete[] name;
-          name = new char[len];
-          MPI_Bcast(name,len,MPI_CHAR,0,world);
-
+        if (len > 1) {
+          char *buf = new char[len];
+          MPI_Bcast(buf,len,MPI_CHAR,0,world);
           MPI_Bcast(&num,1,MPI_LMP_BIGINT,0,world);
-          tags = (tagint *)malloc(sizeof(tagint)*(num ? num : 1));
-          MPI_Bcast(tags,num,MPI_LMP_TAGINT,0,world);
-          create(name,num,tags);
-          free(tags);
+          tagint *tbuf = new tagint[num];
+          MPI_Bcast(tbuf,num,MPI_LMP_TAGINT,0,world);
+          create(buf,std::vector<tagint>(tbuf,tbuf+num));
+          delete[] buf;
+          delete[] tbuf;
         }
       }
     }
   }
-
-  delete[] name;
-  if (comm->me == 0) {
-    if (screen) fputs("\n",screen);
-    if (logfile) fputs("\n",logfile);
-    fclose(fp);
-  }
+  if (comm->me == 0) fclose(fp);
 }
 
 /* ---------------------------------------------------------------------- */
 
-void Ndx2Group::create(char *name, bigint num, tagint *tags)
+void Ndx2Group::create(const std::string &name, const std::vector<tagint> &tags)
 {
   // wipe out all members if the group exists. gid==0 is group "all"
   int gid = group->find(name);
-  if (gid > 0) group->assign(std::string(name) + " clear");
+  if (gid > 0) group->assign(name + " clear");
 
   // map from global to local
   const int nlocal = atom->nlocal;
   int *flags = (int *)calloc(nlocal,sizeof(int));
-  for (bigint i=0; i < num; ++i) {
+  for (bigint i=0; i < (int)tags.size(); ++i) {
     const int id = atom->map(tags[i]);
-    if (id < nlocal && id >= 0)
-      flags[id] = 1;
+    if (id < nlocal && id >= 0) flags[id] = 1;
   }
   group->create(name,flags);
   free(flags);
 }
-
diff --git a/src/USER-COLVARS/ndx_group.h b/src/USER-COLVARS/ndx_group.h
index cd3250a1d5..ceca1f9570 100644
--- a/src/USER-COLVARS/ndx_group.h
+++ b/src/USER-COLVARS/ndx_group.h
@@ -23,6 +23,7 @@ CommandStyle(ndx2group,Ndx2Group)
 #define LMP_NDX_GROUP_H
 
 #include "pointers.h"
+#include <vector>
 
 namespace LAMMPS_NS {
 
@@ -30,7 +31,7 @@ class Ndx2Group : protected Pointers {
  public:
   Ndx2Group(class LAMMPS *lmp) : Pointers(lmp) {};
   void command(int, char **);
-  void create(char *, bigint, tagint *);
+  void create(const std::string &, const std::vector<tagint> &);
 };
 
 }
diff --git a/src/USER-DIFFRACTION/compute_saed.cpp b/src/USER-DIFFRACTION/compute_saed.cpp
index e825006dba..b1fa296315 100644
--- a/src/USER-DIFFRACTION/compute_saed.cpp
+++ b/src/USER-DIFFRACTION/compute_saed.cpp
@@ -30,6 +30,7 @@
 
 #include <cmath>
 #include <cstring>
+#include <strings.h>    // for strcasecmp()
 
 #include "omp_compat.h"
 using namespace LAMMPS_NS;
diff --git a/src/USER-DIFFRACTION/compute_xrd.cpp b/src/USER-DIFFRACTION/compute_xrd.cpp
index a077df0183..720e5809b1 100644
--- a/src/USER-DIFFRACTION/compute_xrd.cpp
+++ b/src/USER-DIFFRACTION/compute_xrd.cpp
@@ -31,6 +31,7 @@
 
 #include <cmath>
 #include <cstring>
+#include <strings.h>    // for strcasecmp()
 
 #include "omp_compat.h"
 using namespace LAMMPS_NS;
diff --git a/src/USER-DPD/fix_eos_table_rx.cpp b/src/USER-DPD/fix_eos_table_rx.cpp
index 28cd4eb4c3..7b0bec93f2 100644
--- a/src/USER-DPD/fix_eos_table_rx.cpp
+++ b/src/USER-DPD/fix_eos_table_rx.cpp
@@ -17,16 +17,15 @@
 
 #include "fix_eos_table_rx.h"
 
-
-#include <cstring>
-#include <cmath>
 #include "atom.h"
+#include "comm.h"
 #include "error.h"
 #include "force.h"
 #include "memory.h"
-#include "comm.h"
 #include "modify.h"
 
+#include <cmath>
+#include <cstring>
 
 #define MAXLINE 1024
 
diff --git a/src/USER-DPD/fix_rx.cpp b/src/USER-DPD/fix_rx.cpp
index c9d12506ab..4f0f381e6d 100644
--- a/src/USER-DPD/fix_rx.cpp
+++ b/src/USER-DPD/fix_rx.cpp
@@ -13,28 +13,26 @@
 
 #include "fix_rx.h"
 
-
-#include <cstring>
-#include <cmath>
-#include <cfloat> // DBL_EPSILON
 #include "atom.h"
-#include "error.h"
-#include "group.h"
-#include "modify.h"
-#include "force.h"
-#include "memory.h"
 #include "comm.h"
-#include "update.h"
 #include "domain.h"
-#include "neighbor.h"
+#include "error.h"
+#include "force.h"
+#include "group.h"
+#include "math_special.h"
+#include "memory.h"
+#include "modify.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
-#include "math_special.h"
+#include "neighbor.h"
 #include "pair_dpd_fdt_energy.h"
+#include "update.h"
 
-
-#include <vector> // std::vector<>
 #include <algorithm> // std::max
+#include <cfloat> // DBL_EPSILON
+#include <cmath>
+#include <cstring>
+#include <vector> // std::vector<>
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -257,7 +255,6 @@ void FixRX::post_constructor()
   bool match;
 
   char **tmpspecies = new char*[maxspecies];
-  int tmpmaxstrlen = 0;
   for (int jj=0; jj < maxspecies; jj++)
     tmpspecies[jj] = nullptr;
 
@@ -316,9 +313,7 @@ void FixRX::post_constructor()
       if (!match) {
         if (nUniqueSpecies+1>=maxspecies)
           error->all(FLERR,"Exceeded the maximum number of species permitted in fix rx.");
-        tmpspecies[nUniqueSpecies] = new char[strlen(word)+1];
-        strcpy(tmpspecies[nUniqueSpecies],word);
-        tmpmaxstrlen = MAX(tmpmaxstrlen,(int)strlen(word));
+        tmpspecies[nUniqueSpecies] = utils::strdup(word);
         nUniqueSpecies++;
       }
       word = strtok(nullptr, " \t\n\r\f");
@@ -335,61 +330,31 @@ void FixRX::post_constructor()
   id_fix_species = nullptr;
   id_fix_species_old = nullptr;
 
-  n = strlen(id) + strlen("_SPECIES") + 1;
-  id_fix_species = new char[n];
-  n = strlen(id) + strlen("_SPECIES_OLD") + 1;
-  id_fix_species_old = new char[n];
+  id_fix_species = utils::strdup(std::string(id)+"_SPECIES");
+  id_fix_species_old = utils::strdup(std::string(id)+"_SPECIES_OLD");
 
-  strcpy(id_fix_species,id);
-  strcat(id_fix_species,"_SPECIES");
-  strcpy(id_fix_species_old,id);
-  strcat(id_fix_species_old,"_SPECIES_OLD");
-
-  char **newarg = new char*[nspecies+5];
-  char **newarg2 = new char*[nspecies+5];
-  newarg[0] = id_fix_species;
-  newarg[1] = group->names[igroup];
-  newarg[2] = (char *) "property/atom";
-  newarg2[0] = id_fix_species_old;
-  newarg2[1] = group->names[igroup];
-  newarg2[2] = (char *) "property/atom";
-  char *str1 = new char[tmpmaxstrlen+3];
-  char *str2 = new char[tmpmaxstrlen+6];
+  const std::string fmtstr = "{} {} property/atom ";
+  auto newcmd1 = fmt::format(fmtstr,id_fix_species,group->names[igroup]);
+  auto newcmd2 = fmt::format(fmtstr,id_fix_species_old,group->names[igroup]);
   for (int ii=0; ii<nspecies; ii++) {
-    strcpy(str1,"d_");
-    strcpy(str2,"d_");
-    strcat(str1,tmpspecies[ii]);
-    strcat(str2,tmpspecies[ii]);
-    strcat(str2,"Old");
-    newarg[ii+3] = new char[strlen(str1)+1];
-    newarg2[ii+3] = new char[strlen(str2)+1];
-    strcpy(newarg[ii+3],str1);
-    strcpy(newarg2[ii+3],str2);
+    newcmd1 += fmt::format(" d_{}",tmpspecies[ii]);
+    newcmd2 += fmt::format(" d_{}Old",tmpspecies[ii]);
   }
-  delete[] str1;
-  delete[] str2;
-  newarg[nspecies+3] = (char *) "ghost";
-  newarg[nspecies+4] = (char *) "yes";
-  newarg2[nspecies+3] = (char *) "ghost";
-  newarg2[nspecies+4] = (char *) "yes";
+  newcmd1 += " ghost yes";
+  newcmd2 += " ghost yes";
 
-  modify->add_fix(nspecies+5,newarg,1);
+  modify->add_fix(newcmd1);
   fix_species = (FixPropertyAtom *) modify->fix[modify->nfix-1];
   restartFlag = modify->fix[modify->nfix-1]->restart_reset;
 
-  modify->add_fix(nspecies+5,newarg2,1);
+  modify->add_fix(newcmd2);
   fix_species_old = (FixPropertyAtom *) modify->fix[modify->nfix-1];
 
   if (nspecies==0) error->all(FLERR,"There are no rx species specified.");
 
   for (int jj=0;jj<nspecies;jj++) {
     delete[] tmpspecies[jj];
-    delete[] newarg[jj+3];
-    delete[] newarg2[jj+3];
   }
-
-  delete[] newarg;
-  delete[] newarg2;
   delete[] tmpspecies;
 
   read_file( kineticsFile );
diff --git a/src/USER-DPD/pair_exp6_rx.cpp b/src/USER-DPD/pair_exp6_rx.cpp
index d387ffa3c5..396047fca9 100644
--- a/src/USER-DPD/pair_exp6_rx.cpp
+++ b/src/USER-DPD/pair_exp6_rx.cpp
@@ -13,20 +13,19 @@
 
 #include "pair_exp6_rx.h"
 
-#include <cmath>
-
-#include <cstring>
-#include <cfloat>
 #include "atom.h"
 #include "comm.h"
+#include "error.h"
+#include "fix.h"
 #include "force.h"
-#include "neigh_list.h"
 #include "math_special.h"
 #include "memory.h"
-#include "error.h"
-
 #include "modify.h"
-#include "fix.h"
+#include "neigh_list.h"
+
+#include <cfloat>
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace MathSpecial;
@@ -588,7 +587,6 @@ void PairExp6rx::coeff(int narg, char **arg)
   if (!allocated) allocate();
 
   int ilo,ihi,jlo,jhi;
-  int n;
   utils::bounds(FLERR,arg[0],1,atom->ntypes,ilo,ihi,error);
   utils::bounds(FLERR,arg[1],1,atom->ntypes,jlo,jhi,error);
 
@@ -596,9 +594,7 @@ void PairExp6rx::coeff(int narg, char **arg)
   if (nspecies==0) error->all(FLERR,"There are no rx species specified.");
   read_file(arg[2]);
 
-  n = strlen(arg[3]) + 1;
-  site1 = new char[n];
-  strcpy(site1,arg[3]);
+  site1 = utils::strdup(arg[3]);
 
   int ispecies;
   for (ispecies = 0; ispecies < nspecies; ispecies++) {
@@ -607,9 +603,7 @@ void PairExp6rx::coeff(int narg, char **arg)
   if (ispecies == nspecies && strcmp(site1,"1fluid") != 0)
     error->all(FLERR,"Site1 name not recognized in pair coefficients");
 
-  n = strlen(arg[4]) + 1;
-  site2 = new char[n];
-  strcpy(site2,arg[4]);
+  site2 = utils::strdup(arg[4]);
 
   for (ispecies = 0; ispecies < nspecies; ispecies++) {
     if (strcmp(site2,&atom->dname[ispecies][0]) == 0) break;
@@ -806,17 +800,12 @@ void PairExp6rx::read_file(char *file)
 
     params[nparams].ispecies = ispecies;
 
-    n = strlen(&atom->dname[ispecies][0]) + 1;
-    params[nparams].name = new char[n];
-    strcpy(params[nparams].name,&atom->dname[ispecies][0]);
-
-    n = strlen(words[1]) + 1;
-    params[nparams].potential = new char[n];
-    strcpy(params[nparams].potential,words[1]);
+    params[nparams].name = utils::strdup(&atom->dname[ispecies][0]);
+    params[nparams].potential = utils::strdup(words[1]);
     if (strcmp(params[nparams].potential,"exp6") == 0) {
-      params[nparams].alpha = atof(words[2]);
-      params[nparams].epsilon = atof(words[3]);
-      params[nparams].rm = atof(words[4]);
+      params[nparams].alpha = utils::numeric(FLERR,words[2],false,lmp);
+      params[nparams].epsilon = utils::numeric(FLERR,words[3],false,lmp);
+      params[nparams].rm = utils::numeric(FLERR,words[4],false,lmp);
       if (params[nparams].epsilon <= 0.0 || params[nparams].rm <= 0.0 ||
           params[nparams].alpha < 0.0)
         error->all(FLERR,"Illegal exp6/rx parameters.  Rm and Epsilon must be greater than zero.  Alpha cannot be negative.");
@@ -842,11 +831,9 @@ void PairExp6rx::read_file2(char *file)
   fp = nullptr;
   if (comm->me == 0) {
     fp = fopen(file,"r");
-    if (fp == nullptr) {
-      char str[128];
-      snprintf(str,128,"Cannot open polynomial file %s",file);
-      error->one(FLERR,str);
-    }
+    if (fp == nullptr)
+      error->one(FLERR,fmt::format("Cannot open polynomial file {}: {}",
+                                   file,utils::getsyserror()));
   }
 
   // one set of params can span multiple lines
diff --git a/src/USER-DPD/pair_multi_lucy.cpp b/src/USER-DPD/pair_multi_lucy.cpp
index 70ea8b40ad..85cab8a37f 100644
--- a/src/USER-DPD/pair_multi_lucy.cpp
+++ b/src/USER-DPD/pair_multi_lucy.cpp
@@ -21,21 +21,19 @@
    The Journal of Chemical Physics, 2016, 144, 104501.
 ------------------------------------------------------------------------------------------- */
 
+#include "pair_multi_lucy.h"
+
+#include "atom.h"
+#include "citeme.h"
+#include "comm.h"
+#include "error.h"
+#include "force.h"
+#include "math_const.h"
+#include "memory.h"
+#include "neigh_list.h"
 
 #include <cmath>
-#include "math_const.h"
-
 #include <cstring>
-#include "pair_multi_lucy.h"
-#include "atom.h"
-#include "force.h"
-#include "comm.h"
-#include "neigh_list.h"
-#include "memory.h"
-#include "error.h"
-
-#include "citeme.h"
-
 
 using namespace LAMMPS_NS;
 
diff --git a/src/USER-DPD/pair_multi_lucy_rx.cpp b/src/USER-DPD/pair_multi_lucy_rx.cpp
index bd720ae138..5bea395725 100644
--- a/src/USER-DPD/pair_multi_lucy_rx.cpp
+++ b/src/USER-DPD/pair_multi_lucy_rx.cpp
@@ -21,23 +21,21 @@
    The Journal of Chemical Physics, 2016, 144, 104501.
 ------------------------------------------------------------------------------------------- */
 
+#include "pair_multi_lucy_rx.h"
+
+#include "atom.h"
+#include "citeme.h"
+#include "comm.h"
+#include "error.h"
+#include "fix.h"
+#include "force.h"
+#include "math_const.h"
+#include "memory.h"
+#include "modify.h"
+#include "neigh_list.h"
 
 #include <cmath>
-#include "math_const.h"
-
 #include <cstring>
-#include "pair_multi_lucy_rx.h"
-#include "atom.h"
-#include "force.h"
-#include "comm.h"
-#include "neigh_list.h"
-#include "memory.h"
-#include "error.h"
-
-#include "citeme.h"
-#include "modify.h"
-#include "fix.h"
-
 
 using namespace LAMMPS_NS;
 
@@ -387,14 +385,9 @@ void PairMultiLucyRX::coeff(int narg, char **arg)
   bcast_table(tb);
 
   nspecies = atom->nspecies_dpd;
-  int n;
-  n = strlen(arg[4]) + 1;
-  site1 = new char[n];
-  strcpy(site1,arg[4]);
 
-  n = strlen(arg[5]) + 1;
-  site2 = new char[n];
-  strcpy(site2,arg[5]);
+  site1 = utils::strdup(arg[4]);
+  site2 = utils::strdup(arg[5]);
 
   // set table cutoff
 
diff --git a/src/USER-DPD/pair_table_rx.cpp b/src/USER-DPD/pair_table_rx.cpp
index cefbe5a73d..85879d11fa 100644
--- a/src/USER-DPD/pair_table_rx.cpp
+++ b/src/USER-DPD/pair_table_rx.cpp
@@ -322,10 +322,8 @@ void PairTableRX::coeff(int narg, char **arg)
 
   nspecies = atom->nspecies_dpd;
   if (nspecies==0) error->all(FLERR,"There are no rx species specified.");
-  int n;
-  n = strlen(arg[4]) + 1;
-  site1 = new char[n];
-  strcpy(site1,arg[4]);
+
+  site1 = utils::strdup(arg[4]);
 
   int ispecies;
   for (ispecies = 0; ispecies < nspecies; ispecies++) {
@@ -334,9 +332,7 @@ void PairTableRX::coeff(int narg, char **arg)
   if (ispecies == nspecies && strcmp(site1,"1fluid") != 0)
     error->all(FLERR,"Site1 name not recognized in pair coefficients");
 
-  n = strlen(arg[5]) + 1;
-  site2 = new char[n];
-  strcpy(site2,arg[5]);
+  site2 = utils::strdup(arg[5]);
 
   for (ispecies = 0; ispecies < nspecies; ispecies++) {
     if (strcmp(site2,&atom->dname[ispecies][0]) == 0) break;
diff --git a/src/USER-DRUDE/README b/src/USER-DRUDE/README
index 179c1e1179..540e74279e 100644
--- a/src/USER-DRUDE/README
+++ b/src/USER-DRUDE/README
@@ -18,6 +18,6 @@ There are example scripts for using this package in examples/USER/drude.
 The person who created this package is Alain Dequidt at the
 Chemistry Institute of Clermont-Ferrand, Clermont University, France
 (alain.dequidt at uca.fr). Contact him directly if you have questions.
-Co-authors: Julien Devémy, Agilio Padua.
-Contributors: Kateryna Goloviznina, Zheng Gong.
+Co-authors: Julien Devémy, Agilio Padua (ENS de Lyon).
+Contributors: Kateryna Goloviznina, Zheng Gong (ENS de Lyon).
 
diff --git a/src/USER-DRUDE/compute_temp_drude.cpp b/src/USER-DRUDE/compute_temp_drude.cpp
index fe75c10fe3..4325c9d6ae 100644
--- a/src/USER-DRUDE/compute_temp_drude.cpp
+++ b/src/USER-DRUDE/compute_temp_drude.cpp
@@ -13,15 +13,16 @@
 
 #include "compute_temp_drude.h"
 
-#include <cstring>
 #include "atom.h"
-#include "update.h"
-#include "force.h"
-#include "modify.h"
-#include "fix_drude.h"
+#include "comm.h"
 #include "domain.h"
 #include "error.h"
-#include "comm.h"
+#include "fix_drude.h"
+#include "force.h"
+#include "modify.h"
+#include "update.h"
+
+#include <cstring>
 
 using namespace LAMMPS_NS;
 
@@ -116,9 +117,7 @@ int ComputeTempDrude::modify_param(int narg, char **arg)
   if (strcmp(arg[0],"temp") == 0) {
     if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
     delete [] id_temp;
-    int n = strlen(arg[1]) + 1;
-    id_temp = new char[n];
-    strcpy(id_temp,arg[1]);
+    id_temp = utils::strdup(arg[1]);
 
     int icompute = modify->find_compute(id_temp);
     if (icompute < 0)
diff --git a/src/USER-DRUDE/fix_langevin_drude.cpp b/src/USER-DRUDE/fix_langevin_drude.cpp
index 2dabec3a30..44d2556b61 100644
--- a/src/USER-DRUDE/fix_langevin_drude.cpp
+++ b/src/USER-DRUDE/fix_langevin_drude.cpp
@@ -156,7 +156,7 @@ void FixLangevinDrude::init()
 
 void FixLangevinDrude::setup(int /*vflag*/)
 {
-  if (!strstr(update->integrate_style,"verlet"))
+  if (!utils::strmatch(update->integrate_style,"^verlet"))
     error->all(FLERR,"RESPA style not compatible with fix langevin/drude");
   if (!comm->ghost_velocity)
     error->all(FLERR,"fix langevin/drude requires ghost velocities. Use comm_modify vel yes");
diff --git a/src/USER-DRUDE/fix_tgnh_drude.cpp b/src/USER-DRUDE/fix_tgnh_drude.cpp
index 8185b9bcbb..d8bf1d76f9 100644
--- a/src/USER-DRUDE/fix_tgnh_drude.cpp
+++ b/src/USER-DRUDE/fix_tgnh_drude.cpp
@@ -16,23 +16,25 @@
 ---------------------------------------------------------------------------------------- */
 
 #include "fix_tgnh_drude.h"
-#include <cstring>
-#include <cmath>
+
 #include "atom.h"
+#include "comm.h"
+#include "compute.h"
+#include "domain.h"
+#include "error.h"
+#include "fix_deform.h"
 #include "force.h"
 #include "group.h"
-#include "comm.h"
-#include "neighbor.h"
 #include "irregular.h"
-#include "modify.h"
-#include "fix_deform.h"
-#include "compute.h"
 #include "kspace.h"
-#include "update.h"
-#include "respa.h"
-#include "domain.h"
 #include "memory.h"
-#include "error.h"
+#include "modify.h"
+#include "neighbor.h"
+#include "respa.h"
+#include "update.h"
+
+#include <cstring>
+#include <cmath>
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -669,7 +671,7 @@ void FixTGNHDrude::init()
   if (force->kspace) kspace_flag = 1;
   else kspace_flag = 0;
 
-  if (strstr(update->integrate_style,"respa")) {
+  if (utils::strmatch(update->integrate_style,"^respa")) {
     nlevels_respa = ((Respa *) update->integrate)->nlevels;
     step_respa = ((Respa *) update->integrate)->step;
     dto = 0.5*step_respa[0];
@@ -1428,9 +1430,7 @@ int FixTGNHDrude::modify_param(int narg, char **arg)
       tcomputeflag = 0;
     }
     delete [] id_temp;
-    int n = strlen(arg[1]) + 1;
-    id_temp = new char[n];
-    strcpy(id_temp,arg[1]);
+    id_temp = utils::strdup(arg[1]);
 
     int icompute = modify->find_compute(arg[1]);
     if (icompute < 0)
@@ -1462,9 +1462,7 @@ int FixTGNHDrude::modify_param(int narg, char **arg)
       pcomputeflag = 0;
     }
     delete [] id_press;
-    int n = strlen(arg[1]) + 1;
-    id_press = new char[n];
-    strcpy(id_press,arg[1]);
+    id_press = utils::strdup(arg[1]);
 
     int icompute = modify->find_compute(arg[1]);
     if (icompute < 0) error->all(FLERR,"Could not find fix_modify pressure ID");
@@ -1595,7 +1593,7 @@ void FixTGNHDrude::reset_dt()
 
   // If using respa, then remap is performed in innermost level
 
-  if (strstr(update->integrate_style,"respa"))
+  if (utils::strmatch(update->integrate_style,"^respa"))
     dto = 0.5*step_respa[0];
 }
 
diff --git a/src/USER-DRUDE/fix_tgnpt_drude.cpp b/src/USER-DRUDE/fix_tgnpt_drude.cpp
index 987af367c3..301e0aa029 100644
--- a/src/USER-DRUDE/fix_tgnpt_drude.cpp
+++ b/src/USER-DRUDE/fix_tgnpt_drude.cpp
@@ -12,10 +12,9 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_tgnpt_drude.h"
-#include <cstring>
 
-#include "modify.h"
 #include "error.h"
+#include "modify.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -35,23 +34,15 @@ FixTGNPTDrude::FixTGNPTDrude(LAMMPS *lmp, int narg, char **arg) :
   // compute group = all since pressure is always global (group all)
   // and thus its KE/temperature contribution should use group all
 
-  std::string tcmd = id + std::string("_temp");
-  id_temp = new char[tcmd.size()+1];
-  strcpy(id_temp, tcmd.c_str());
-
-  tcmd += " all temp";
-  modify->add_compute(tcmd);
+  id_temp = utils::strdup(std::string(id) + "_temp");
+  modify->add_compute(fmt::format("{} all temp",id_temp));
   tcomputeflag = 1;
 
   // create a new compute pressure style
   // id = fix-ID + press, compute group = all
   // pass id_temp as 4th arg to pressure constructor
 
-  std::string pcmd = id + std::string("_press");
-  id_press = new char[pcmd.size()+1];
-  strcpy(id_press, pcmd.c_str());
-
-  pcmd += " all pressure " + std::string(id_temp);
-  modify->add_compute(pcmd);
+  id_press = utils::strdup(std::string(id) + "_press");
+  modify->add_compute(fmt::format("{} all pressure {}",id_press, id_temp));
   pcomputeflag = 1;
 }
diff --git a/src/USER-DRUDE/fix_tgnvt_drude.cpp b/src/USER-DRUDE/fix_tgnvt_drude.cpp
index bd6809aaed..2339a6f9a7 100644
--- a/src/USER-DRUDE/fix_tgnvt_drude.cpp
+++ b/src/USER-DRUDE/fix_tgnvt_drude.cpp
@@ -12,11 +12,12 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_tgnvt_drude.h"
-#include <cstring>
 
+#include "error.h"
 #include "group.h"
 #include "modify.h"
-#include "error.h"
+
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -34,11 +35,7 @@ FixTGNVTDrude::FixTGNVTDrude(LAMMPS *lmp, int narg, char **arg) :
   // create a new compute temp style
   // id = fix-ID + temp
 
-  std::string tcmd = id + std::string("_temp");
-  id_temp = new char[tcmd.size()+1];
-  strcpy(id_temp, tcmd.c_str());
-
-  tcmd += fmt::format(" {} temp", group->names[igroup]);
-  modify->add_compute(tcmd);
+  id_temp = utils::strdup(std::string(id) + "_temp");
+  modify->add_compute(fmt::format("{} {} temp",id_temp,group->names[igroup]));
   tcomputeflag = 1;
 }
diff --git a/src/USER-EFF/compute_temp_region_eff.cpp b/src/USER-EFF/compute_temp_region_eff.cpp
index 1ca62f39d3..ca13aac06b 100644
--- a/src/USER-EFF/compute_temp_region_eff.cpp
+++ b/src/USER-EFF/compute_temp_region_eff.cpp
@@ -16,17 +16,18 @@
 ------------------------------------------------------------------------- */
 
 
-#include <cstring>
-
 #include "compute_temp_region_eff.h"
+
 #include "atom.h"
-#include "update.h"
-#include "force.h"
 #include "domain.h"
-#include "region.h"
+#include "error.h"
+#include "force.h"
 #include "group.h"
 #include "memory.h"
-#include "error.h"
+#include "region.h"
+#include "update.h"
+
+#include <cstring>
 
 using namespace LAMMPS_NS;
 
@@ -43,9 +44,7 @@ ComputeTempRegionEff::ComputeTempRegionEff(LAMMPS *lmp, int narg, char **arg) :
   iregion = domain->find_region(arg[3]);
   if (iregion == -1)
     error->all(FLERR,"Region ID for compute temp/region/eff does not exist");
-  int n = strlen(arg[3]) + 1;
-  idregion = new char[n];
-  strcpy(idregion,arg[3]);
+  idregion = utils::strdup(arg[3]);
 
   scalar_flag = vector_flag = 1;
   size_vector = 6;
diff --git a/src/USER-EFF/fix_nph_eff.cpp b/src/USER-EFF/fix_nph_eff.cpp
index 2478211c77..1e9871da02 100644
--- a/src/USER-EFF/fix_nph_eff.cpp
+++ b/src/USER-EFF/fix_nph_eff.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "fix_nph_eff.h"
-#include "modify.h"
+
 #include "error.h"
+#include "modify.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -34,35 +34,15 @@ FixNPHEff::FixNPHEff(LAMMPS *lmp, int narg, char **arg) :
   // compute group = all since pressure is always global (group all)
   // and thus its KE/temperature contribution should use group all
 
-  int n = strlen(id) + 6;
-  id_temp = new char[n];
-  strcpy(id_temp,id);
-  strcat(id_temp,"_temp");
-
-  char **newarg = new char*[3];
-  newarg[0] = id_temp;
-  newarg[1] = (char *) "all";
-  newarg[2] = (char *) "temp/eff";
-
-  modify->add_compute(3,newarg);
-  delete [] newarg;
+  id_temp = utils::strdup(std::string(id) + "_temp");
+  modify->add_compute(fmt::format("{} all temp/eff",id_temp));
   tcomputeflag = 1;
 
   // create a new compute pressure style
   // id = fix-ID + press, compute group = all
   // pass id_temp as 4th arg to pressure constructor
 
-  n = strlen(id) + 7;
-  id_press = new char[n];
-  strcpy(id_press,id);
-  strcat(id_press,"_press");
-
-  newarg = new char*[4];
-  newarg[0] = id_press;
-  newarg[1] = (char *) "all";
-  newarg[2] = (char *) "pressure";
-  newarg[3] = id_temp;
-  modify->add_compute(4,newarg);
-  delete [] newarg;
+  id_press = utils::strdup(std::string(id) + "_press");
+  modify->add_compute(fmt::format("{} all pressure {}",id_press, id_temp));
   pcomputeflag = 1;
 }
diff --git a/src/USER-EFF/fix_npt_eff.cpp b/src/USER-EFF/fix_npt_eff.cpp
index 98b76b1b43..4612810c02 100644
--- a/src/USER-EFF/fix_npt_eff.cpp
+++ b/src/USER-EFF/fix_npt_eff.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "fix_npt_eff.h"
-#include "modify.h"
+
 #include "error.h"
+#include "modify.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -34,35 +34,15 @@ FixNPTEff::FixNPTEff(LAMMPS *lmp, int narg, char **arg) :
   // compute group = all since pressure is always global (group all)
   // and thus its KE/temperature contribution should use group all
 
-  int n = strlen(id) + 6;
-  id_temp = new char[n];
-  strcpy(id_temp,id);
-  strcat(id_temp,"_temp");
-
-  char **newarg = new char*[3];
-  newarg[0] = id_temp;
-  newarg[1] = (char *) "all";
-  newarg[2] = (char *) "temp/eff";
-
-  modify->add_compute(3,newarg);
-  delete [] newarg;
+  id_temp = utils::strdup(std::string(id) + "_temp");
+  modify->add_compute(fmt::format("{} all temp/eff",id_temp));
   tcomputeflag = 1;
 
   // create a new compute pressure style
   // id = fix-ID + press, compute group = all
   // pass id_temp as 4th arg to pressure constructor
 
-  n = strlen(id) + 7;
-  id_press = new char[n];
-  strcpy(id_press,id);
-  strcat(id_press,"_press");
-
-  newarg = new char*[4];
-  newarg[0] = id_press;
-  newarg[1] = (char *) "all";
-  newarg[2] = (char *) "pressure";
-  newarg[3] = id_temp;
-  modify->add_compute(4,newarg);
-  delete [] newarg;
+  id_press = utils::strdup(std::string(id) + "_press");
+  modify->add_compute(fmt::format("{} all pressure {}",id_press, id_temp));
   pcomputeflag = 1;
 }
diff --git a/src/USER-EFF/fix_nve_eff.cpp b/src/USER-EFF/fix_nve_eff.cpp
index 58acdcc258..bfdd85df49 100644
--- a/src/USER-EFF/fix_nve_eff.cpp
+++ b/src/USER-EFF/fix_nve_eff.cpp
@@ -58,7 +58,7 @@ void FixNVEEff::init()
   dtv = update->dt;
   dtf = 0.5 * update->dt * force->ftm2v;
 
-  if (strstr(update->integrate_style,"respa"))
+  if (utils::strmatch(update->integrate_style,"^respa"))
     step_respa = ((Respa *) update->integrate)->step;
 }
 
diff --git a/src/USER-EFF/fix_nvt_eff.cpp b/src/USER-EFF/fix_nvt_eff.cpp
index 8f37cbf2b1..f5358b5db1 100644
--- a/src/USER-EFF/fix_nvt_eff.cpp
+++ b/src/USER-EFF/fix_nvt_eff.cpp
@@ -11,11 +11,13 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "fix_nvt_eff.h"
+
+#include "error.h"
 #include "group.h"
 #include "modify.h"
-#include "error.h"
+
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -33,17 +35,8 @@ FixNVTEff::FixNVTEff(LAMMPS *lmp, int narg, char **arg) :
   // create a new compute temp style
   // id = fix-ID + temp
 
-  int n = strlen(id) + 6;
-  id_temp = new char[n];
-  strcpy(id_temp,id);
-  strcat(id_temp,"_temp");
-
-  char **newarg = new char*[3];
-  newarg[0] = id_temp;
-  newarg[1] = group->names[igroup];
-  newarg[2] = (char *) "temp/eff";
-
-  modify->add_compute(3,newarg);
-  delete [] newarg;
+  id_temp = utils::strdup(std::string(id) + "_temp");
+  modify->add_compute(fmt::format("{} {} temp/eff",
+                                  id_temp,group->names[igroup]));
   tcomputeflag = 1;
 }
diff --git a/src/USER-EFF/fix_nvt_sllod_eff.cpp b/src/USER-EFF/fix_nvt_sllod_eff.cpp
index b5d40251bf..36a5cbb8ab 100644
--- a/src/USER-EFF/fix_nvt_sllod_eff.cpp
+++ b/src/USER-EFF/fix_nvt_sllod_eff.cpp
@@ -11,19 +11,20 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstring>
-
 #include "fix_nvt_sllod_eff.h"
-#include "math_extra.h"
+
 #include "atom.h"
+#include "compute.h"
 #include "domain.h"
-#include "group.h"
-#include "modify.h"
+#include "error.h"
 #include "fix.h"
 #include "fix_deform.h"
-#include "compute.h"
-#include "error.h"
+#include "group.h"
+#include "math_extra.h"
+#include "modify.h"
+
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -45,18 +46,9 @@ FixNVTSllodEff::FixNVTSllodEff(LAMMPS *lmp, int narg, char **arg) :
   // create a new compute temp style
   // id = fix-ID + temp
 
-  int n = strlen(id) + 6;
-  id_temp = new char[n];
-  strcpy(id_temp,id);
-  strcat(id_temp,"_temp");
-
-  char **newarg = new char*[3];
-  newarg[0] = id_temp;
-  newarg[1] = group->names[igroup];
-  newarg[2] = (char *) "temp/deform/eff";
-
-  modify->add_compute(3,newarg);
-  delete [] newarg;
+  id_temp = utils::strdup(std::string(id) + "_temp");
+  modify->add_compute(fmt::format("{} {} tmp/deform/eff",
+                                  id_temp,group->names[igroup]));
   tcomputeflag = 1;
 }
 
diff --git a/src/USER-EFF/fix_temp_rescale_eff.cpp b/src/USER-EFF/fix_temp_rescale_eff.cpp
index f796c7cb02..0d3bf6ed43 100644
--- a/src/USER-EFF/fix_temp_rescale_eff.cpp
+++ b/src/USER-EFF/fix_temp_rescale_eff.cpp
@@ -15,18 +15,19 @@
    Contributing author: Andres Jaramillo-Botero
 ------------------------------------------------------------------------- */
 
-#include <cstring>
-
-#include <cmath>
 #include "fix_temp_rescale_eff.h"
+
 #include "atom.h"
-#include "force.h"
-#include "group.h"
-#include "update.h"
 #include "comm.h"
-#include "modify.h"
 #include "compute.h"
 #include "error.h"
+#include "force.h"
+#include "group.h"
+#include "modify.h"
+#include "update.h"
+
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -56,17 +57,9 @@ FixTempRescaleEff::FixTempRescaleEff(LAMMPS *lmp, int narg, char **arg) :
   // create a new compute temp/eff
   // id = fix-ID + temp, compute group = fix group
 
-  int n = strlen(id) + 6;
-  id_temp = new char[n];
-  strcpy(id_temp,id);
-  strcat(id_temp,"_temp");
-
-  char **newarg = new char*[6];
-  newarg[0] = id_temp;
-  newarg[1] = group->names[igroup];
-  newarg[2] = (char *) "temp/eff";
-  modify->add_compute(3,newarg);
-  delete [] newarg;
+  id_temp = utils::strdup(std::string(id) + "_temp");
+  modify->add_compute(fmt::format("{} {} temp/eff",
+                                  id_temp,group->names[igroup]));
   tflag = 1;
 
   energy = 0.0;
@@ -172,9 +165,7 @@ int FixTempRescaleEff::modify_param(int narg, char **arg)
       tflag = 0;
     }
     delete [] id_temp;
-    int n = strlen(arg[1]) + 1;
-    id_temp = new char[n];
-    strcpy(id_temp,arg[1]);
+    id_temp = utils::strdup(arg[1]);
 
     int icompute = modify->find_compute(id_temp);
     if (icompute < 0) error->all(FLERR,"Could not find fix_modify temperature ID");
diff --git a/src/USER-FEP/README b/src/USER-FEP/README
index 83ee6b3543..3ed5a52b44 100644
--- a/src/USER-FEP/README
+++ b/src/USER-FEP/README
@@ -8,8 +8,8 @@ examples/USER/fep.
 
 There are auxiliary tools for using this package in tools/fep.
 
-The person who created this package is Agilio Padua at Université
-Blaise Pascal Clermont-Ferrand (agilio.padua at univ-bpclermont.fr)
+The person who created this package is Agilio Padua at ENS de Lyon
+(agilio.padua at ens-lyon.fr)
 Contact him directly if you have questions.
 
 Pair style morse/soft was contributed by Stefan Paquay, s.paquay at tue.nl
diff --git a/src/USER-FEP/compute_fep.cpp b/src/USER-FEP/compute_fep.cpp
index 920a65a5d8..b055c24dec 100644
--- a/src/USER-FEP/compute_fep.cpp
+++ b/src/USER-FEP/compute_fep.cpp
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing author: Agilio Padua (Univ Blaise Pascal & CNRS)
+   Contributing author: Agilio Padua (ENS de Lyon & CNRS)
 ------------------------------------------------------------------------- */
 
 #include "compute_fep.h"
@@ -256,10 +256,11 @@ void ComputeFEP::init()
       for (int m = 0; m < npert; m++) {
         Perturb *pert = &perturb[m];
         if (pert->which == PAIR)
-          fprintf(screen, "  %s %s %d-%d %d-%d\n", pert->pstyle, pert->pparam,
+          fprintf(screen, "  pair %s %s %d-%d %d-%d\n", pert->pstyle,
+                  pert->pparam,
                   pert->ilo, pert->ihi, pert->jlo, pert->jhi);
         else if (pert->which == ATOM)
-          fprintf(screen, "  %d-%d charge\n", pert->ilo, pert->ihi);
+          fprintf(screen, "  atom charge %d-%d\n", pert->ilo, pert->ihi);
       }
     }
     if (logfile) {
@@ -269,10 +270,11 @@ void ComputeFEP::init()
       for (int m = 0; m < npert; m++) {
         Perturb *pert = &perturb[m];
         if (pert->which == PAIR)
-          fprintf(logfile, "  %s %s %d-%d %d-%d\n", pert->pstyle, pert->pparam,
+          fprintf(logfile, "  pair %s %s %d-%d %d-%d\n", pert->pstyle,
+                  pert->pparam,
                   pert->ilo, pert->ihi, pert->jlo, pert->jhi);
         else if (pert->which == ATOM)
-          fprintf(logfile, "  %d-%d charge\n", pert->ilo, pert->ihi);
+          fprintf(logfile, "  atom charge %d-%d\n", pert->ilo, pert->ihi);
       }
     }
   }
diff --git a/src/USER-FEP/compute_fep.h b/src/USER-FEP/compute_fep.h
index 51fcbd5ea6..4a154b4685 100644
--- a/src/USER-FEP/compute_fep.h
+++ b/src/USER-FEP/compute_fep.h
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Contributing author: Agilio Padua (ICCF,UBP,CNRS)
+   Contributing author: Agilio Padua (ENS de Lyon & CNRS)
 ------------------------------------------------------------------------- */
 
 #ifdef COMPUTE_CLASS
diff --git a/src/USER-FEP/fix_adapt_fep.cpp b/src/USER-FEP/fix_adapt_fep.cpp
index 15c9622d6a..7f17179087 100644
--- a/src/USER-FEP/fix_adapt_fep.cpp
+++ b/src/USER-FEP/fix_adapt_fep.cpp
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Charges by type and after option: Agilio Padua (Univ Blaise Pascal & CNRS)
+   Charges by type and after option: Agilio Padua (ENS de Lyon & CNRS)
 ------------------------------------------------------------------------- */
 
 #include "fix_adapt_fep.h"
@@ -356,7 +356,7 @@ void FixAdaptFEP::init()
     fix_chg = (FixStore *) modify->fix[ifix];
   }
 
-  if (strstr(update->integrate_style,"respa"))
+  if (utils::strmatch(update->integrate_style,"^respa"))
     nlevels_respa = ((Respa *) update->integrate)->nlevels;
 }
 
diff --git a/src/USER-FEP/pair_coul_cut_soft.cpp b/src/USER-FEP/pair_coul_cut_soft.cpp
index 0928e18d6a..a9a7e36bd6 100644
--- a/src/USER-FEP/pair_coul_cut_soft.cpp
+++ b/src/USER-FEP/pair_coul_cut_soft.cpp
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Soft-core version: Agilio Padua (Univ Blaise Pascal & CNRS)
+   Soft-core version: Agilio Padua (ENS de Lyon & CNRS)
 ------------------------------------------------------------------------- */
 
 #include "pair_coul_cut_soft.h"
diff --git a/src/USER-FEP/pair_coul_long_soft.cpp b/src/USER-FEP/pair_coul_long_soft.cpp
index 7f098f8b67..95285bdf4b 100644
--- a/src/USER-FEP/pair_coul_long_soft.cpp
+++ b/src/USER-FEP/pair_coul_long_soft.cpp
@@ -13,7 +13,7 @@
 
 /* ----------------------------------------------------------------------
    Contributing author: Paul Crozier (SNL)
-   Soft-core version: Agilio Padua (Univ Blaise Pascal & CNRS)
+   Soft-core version: Agilio Padua (ENS de Lyon & CNRS)
 ------------------------------------------------------------------------- */
 
 #include "pair_coul_long_soft.h"
diff --git a/src/USER-FEP/pair_lj_charmm_coul_long_soft.cpp b/src/USER-FEP/pair_lj_charmm_coul_long_soft.cpp
index 6458bfe276..27968182e7 100644
--- a/src/USER-FEP/pair_lj_charmm_coul_long_soft.cpp
+++ b/src/USER-FEP/pair_lj_charmm_coul_long_soft.cpp
@@ -13,7 +13,7 @@
 
 /* ----------------------------------------------------------------------
    Contributing author: Paul Crozier (SNL)
-   Soft-core version: Agilio Padua (Univ Blaise Pascal & CNRS)
+   Soft-core version: Agilio Padua (ENS de Lyon & CNRS)
 ------------------------------------------------------------------------- */
 
 #include "pair_lj_charmm_coul_long_soft.h"
diff --git a/src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp b/src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp
index f69ea9a5d9..abe683385e 100644
--- a/src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp
+++ b/src/USER-FEP/pair_lj_cut_coul_cut_soft.cpp
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 /* ----------------------------------------------------------------------
-   Soft-core version: Agilio Padua (Univ Blaise Pascal & CNRS)
+   Soft-core version: Agilio Padua (ENS de Lyon & CNRS)
 ------------------------------------------------------------------------- */
 
 #include "pair_lj_cut_coul_cut_soft.h"
diff --git a/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp b/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp
index 67b1c6086c..608e4a8244 100644
--- a/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp
+++ b/src/USER-FEP/pair_lj_cut_coul_long_soft.cpp
@@ -13,7 +13,7 @@
 
 /* ----------------------------------------------------------------------
    Contributing author: Paul Crozier (SNL)
-   Soft-core version: Agilio Padua (Univ Blaise Pascal & CNRS)
+   Soft-core version: Agilio Padua (ENS de Lyon & CNRS)
 ------------------------------------------------------------------------- */
 
 #include "pair_lj_cut_coul_long_soft.h"
diff --git a/src/USER-FEP/pair_lj_cut_soft.cpp b/src/USER-FEP/pair_lj_cut_soft.cpp
index c3574746e2..8c2f878a8d 100644
--- a/src/USER-FEP/pair_lj_cut_soft.cpp
+++ b/src/USER-FEP/pair_lj_cut_soft.cpp
@@ -13,7 +13,7 @@
 
 /* ----------------------------------------------------------------------
    Contributing author: Paul Crozier (SNL)
-   Soft-core version: Agilio Padua (Univ Blaise Pascal & CNRS)
+   Soft-core version: Agilio Padua (ENS de Lyon & CNRS)
 ------------------------------------------------------------------------- */
 
 #include "pair_lj_cut_soft.h"
diff --git a/src/USER-FEP/pair_lj_cut_tip4p_long_soft.cpp b/src/USER-FEP/pair_lj_cut_tip4p_long_soft.cpp
index f397328f9c..7f9519083c 100644
--- a/src/USER-FEP/pair_lj_cut_tip4p_long_soft.cpp
+++ b/src/USER-FEP/pair_lj_cut_tip4p_long_soft.cpp
@@ -14,7 +14,7 @@
 /* ----------------------------------------------------------------------
    Contributing authors: Amalie Frischknecht and Ahmed Ismail (SNL)
    simpler force assignment added by Rolf Isele-Holder (Aachen University)
-   Soft-core version: Agilio Padua (Univ Blaise Pascal & CNRS)
+   Soft-core version: Agilio Padua (ENS de Lyon & CNRS)
 ------------------------------------------------------------------------- */
 
 #include "pair_lj_cut_tip4p_long_soft.h"
diff --git a/src/USER-FEP/pair_tip4p_long_soft.cpp b/src/USER-FEP/pair_tip4p_long_soft.cpp
index caecb36d99..a72a0eb024 100644
--- a/src/USER-FEP/pair_tip4p_long_soft.cpp
+++ b/src/USER-FEP/pair_tip4p_long_soft.cpp
@@ -14,7 +14,7 @@
 /* ----------------------------------------------------------------------
    Contributing authors: Amalie Frischknecht and Ahmed Ismail (SNL)
    simpler force assignment added by Rolf Isele-Holder (Aachen University)
-   Soft-core version: Agilio Padua (Univ Blaise Pascal & CNRS)
+   Soft-core version: Agilio Padua (ENS de Lyon & CNRS)
 ------------------------------------------------------------------------- */
 
 #include "pair_tip4p_long_soft.h"
diff --git a/src/USER-INTEL/fix_intel.cpp b/src/USER-INTEL/fix_intel.cpp
index 31bd63160f..6c7e108ca6 100644
--- a/src/USER-INTEL/fix_intel.cpp
+++ b/src/USER-INTEL/fix_intel.cpp
@@ -318,8 +318,7 @@ void FixIntel::init()
   _zero_master = 0;
 
   if (_pair_hybrid_flag && _hybrid_nonpair)
-    if (_pair_hybrid_flag > 1 || force->newton_pair == 0)
-      _pair_hybrid_zero = 1;
+    _pair_hybrid_zero = 1;
   _hybrid_nonpair = 0;
 
   _pair_intel_count = 0;
diff --git a/src/USER-INTEL/fix_nh_intel.cpp b/src/USER-INTEL/fix_nh_intel.cpp
index 19245cccbf..6105892041 100644
--- a/src/USER-INTEL/fix_nh_intel.cpp
+++ b/src/USER-INTEL/fix_nh_intel.cpp
@@ -317,7 +317,7 @@ void FixNHIntel::reset_dt()
 
   // If using respa, then remap is performed in innermost level
 
-  if (strstr(update->integrate_style,"respa"))
+  if (utils::strmatch(update->integrate_style,"^respa"))
     dto = 0.5*step_respa[0];
 
   if (pstat_flag)
diff --git a/src/USER-INTEL/fix_npt_intel.cpp b/src/USER-INTEL/fix_npt_intel.cpp
index 4d69e80515..3f48130f99 100644
--- a/src/USER-INTEL/fix_npt_intel.cpp
+++ b/src/USER-INTEL/fix_npt_intel.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "fix_npt_intel.h"
-#include "modify.h"
+
 #include "error.h"
+#include "modify.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -25,44 +25,24 @@ FixNPTIntel::FixNPTIntel(LAMMPS *lmp, int narg, char **arg) :
   FixNHIntel(lmp, narg, arg)
 {
   if (!tstat_flag)
-    error->all(FLERR,"Temperature control must be used with fix npt/omp");
+    error->all(FLERR,"Temperature control must be used with fix npt/intel");
   if (!pstat_flag)
-    error->all(FLERR,"Pressure control must be used with fix npt/omp");
+    error->all(FLERR,"Pressure control must be used with fix npt/intl");
 
   // create a new compute temp style
   // id = fix-ID + temp
   // compute group = all since pressure is always global (group all)
   // and thus its KE/temperature contribution should use group all
 
-  int n = strlen(id) + 6;
-  id_temp = new char[n];
-  strcpy(id_temp,id);
-  strcat(id_temp,"_temp");
-
-  char **newarg = new char*[3];
-  newarg[0] = id_temp;
-  newarg[1] = (char *) "all";
-  newarg[2] = (char *) "temp";
-
-  modify->add_compute(3,newarg);
-  delete [] newarg;
+  id_temp = utils::strdup(std::string(id) + "_temp");
+  modify->add_compute(fmt::format("{} all temp",id_temp));
   tcomputeflag = 1;
 
   // create a new compute pressure style
   // id = fix-ID + press, compute group = all
   // pass id_temp as 4th arg to pressure constructor
 
-  n = strlen(id) + 7;
-  id_press = new char[n];
-  strcpy(id_press,id);
-  strcat(id_press,"_press");
-
-  newarg = new char*[4];
-  newarg[0] = id_press;
-  newarg[1] = (char *) "all";
-  newarg[2] = (char *) "pressure";
-  newarg[3] = id_temp;
-  modify->add_compute(4,newarg);
-  delete [] newarg;
+  id_press = utils::strdup(std::string(id) + "_press");
+  modify->add_compute(fmt::format("{} all pressure {}",id_press, id_temp));
   pcomputeflag = 1;
 }
diff --git a/src/USER-INTEL/fix_nvt_intel.cpp b/src/USER-INTEL/fix_nvt_intel.cpp
index b9ceea4c71..61259fba2f 100644
--- a/src/USER-INTEL/fix_nvt_intel.cpp
+++ b/src/USER-INTEL/fix_nvt_intel.cpp
@@ -11,11 +11,13 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "fix_nvt_intel.h"
+
+#include "error.h"
 #include "group.h"
 #include "modify.h"
-#include "error.h"
+
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -26,25 +28,15 @@ FixNVTIntel::FixNVTIntel(LAMMPS *lmp, int narg, char **arg) :
   FixNHIntel(lmp, narg, arg)
 {
   if (!tstat_flag)
-    error->all(FLERR,"Temperature control must be used with fix nvt");
+    error->all(FLERR,"Temperature control must be used with fix nvt/intel");
   if (pstat_flag)
-    error->all(FLERR,"Pressure control can not be used with fix nvt");
+    error->all(FLERR,"Pressure control can not be used with fix nvt/intel");
 
   // create a new compute temp style
   // id = fix-ID + temp
 
-  int n = strlen(id) + 6;
-  id_temp = new char[n];
-  strcpy(id_temp,id);
-  strcat(id_temp,"_temp");
-
-  char **newarg = new char*[3];
-  newarg[0] = id_temp;
-  newarg[1] = group->names[igroup];
-  newarg[2] = (char *) "temp";
-
-  modify->add_compute(3,newarg);
-  delete [] newarg;
+  id_temp = utils::strdup(std::string(id) + "_temp");
+  modify->add_compute(fmt::format("{} {} temp",id_temp,group->names[igroup]));
   tcomputeflag = 1;
 }
 
diff --git a/src/USER-INTEL/fix_nvt_sllod_intel.cpp b/src/USER-INTEL/fix_nvt_sllod_intel.cpp
index 3880adc055..efe124cb2d 100644
--- a/src/USER-INTEL/fix_nvt_sllod_intel.cpp
+++ b/src/USER-INTEL/fix_nvt_sllod_intel.cpp
@@ -46,18 +46,9 @@ FixNVTSllodIntel::FixNVTSllodIntel(LAMMPS *lmp, int narg, char **arg) :
   // create a new compute temp style
   // id = fix-ID + temp
 
-  int n = strlen(id) + 6;
-  id_temp = new char[n];
-  strcpy(id_temp,id);
-  strcat(id_temp,"_temp");
-
-  char **newarg = new char*[3];
-  newarg[0] = id_temp;
-  newarg[1] = group->names[igroup];
-  newarg[2] = (char *) "temp/deform";
-
-  modify->add_compute(3,newarg);
-  delete [] newarg;
+  id_temp = utils::strdup(std::string(id) + "_temp");
+  modify->add_compute(fmt::format("{} {} temp/deform",
+                                  id_temp,group->names[igroup]));
   tcomputeflag = 1;
 }
 
diff --git a/src/USER-INTEL/npair_full_bin_intel.cpp b/src/USER-INTEL/npair_full_bin_intel.cpp
index 2ef9924a9e..7d16955493 100644
--- a/src/USER-INTEL/npair_full_bin_intel.cpp
+++ b/src/USER-INTEL/npair_full_bin_intel.cpp
@@ -74,7 +74,7 @@ fbi(NeighList *list, IntelBuffers<flt_t,acc_t> *buffers) {
                      _fix->nbor_pack_width());
 
   int need_ic = 0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     dminimum_image_check(need_ic, neighbor->cutneighmax, neighbor->cutneighmax,
                          neighbor->cutneighmax);
 
diff --git a/src/USER-INTEL/npair_half_bin_newton_intel.cpp b/src/USER-INTEL/npair_half_bin_newton_intel.cpp
index 0d2e6178ea..5b886d3de3 100644
--- a/src/USER-INTEL/npair_half_bin_newton_intel.cpp
+++ b/src/USER-INTEL/npair_half_bin_newton_intel.cpp
@@ -73,7 +73,7 @@ hbni(NeighList *list, IntelBuffers<flt_t,acc_t> *buffers) {
   buffers->grow_list(list, atom->nlocal, comm->nthreads, 0, off_end);
 
   int need_ic = 0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     dminimum_image_check(need_ic, neighbor->cutneighmax, neighbor->cutneighmax,
                          neighbor->cutneighmax);
 
diff --git a/src/USER-INTEL/npair_half_bin_newton_tri_intel.cpp b/src/USER-INTEL/npair_half_bin_newton_tri_intel.cpp
index 15d4766126..3c3680af03 100644
--- a/src/USER-INTEL/npair_half_bin_newton_tri_intel.cpp
+++ b/src/USER-INTEL/npair_half_bin_newton_tri_intel.cpp
@@ -73,7 +73,7 @@ hbnti(NeighList *list, IntelBuffers<flt_t,acc_t> *buffers) {
   buffers->grow_list(list, atom->nlocal, comm->nthreads, 0, off_end);
 
   int need_ic = 0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     dminimum_image_check(need_ic, neighbor->cutneighmax, neighbor->cutneighmax,
                          neighbor->cutneighmax);
 
diff --git a/src/USER-INTEL/pair_sw_intel.cpp b/src/USER-INTEL/pair_sw_intel.cpp
index 984b2100a3..bc5c40a258 100644
--- a/src/USER-INTEL/pair_sw_intel.cpp
+++ b/src/USER-INTEL/pair_sw_intel.cpp
@@ -1204,7 +1204,7 @@ void PairSWIntel::pack_force_const(ForceConst<flt_t> &fc,
         fc.p2e[ii][jj].c5 = 0;
         fc.p2e[ii][jj].c6 = 0;
       } else {
-        int ijparam = elem2param[i][j][j];
+        int ijparam = elem3param[i][j][j];
         fc.p2[ii][jj].cutsq = params[ijparam].cutsq;
         fc.p2[ii][jj].cut = params[ijparam].cut;
         fc.p2[ii][jj].sigma_gamma = params[ijparam].sigma_gamma;
@@ -1237,7 +1237,7 @@ void PairSWIntel::pack_force_const(ForceConst<flt_t> &fc,
           mytypes++;
           _onetype = ii * tp1 + jj;
           _onetype3 = ii * tp1 * tp1 + jj * tp1 + kk;
-          int ijkparam = elem2param[i][j][k];
+          int ijkparam = elem3param[i][j][k];
           fc.p3[ii][jj][kk].costheta = params[ijkparam].costheta;
           fc.p3[ii][jj][kk].lambda_epsilon = params[ijkparam].lambda_epsilon;
           fc.p3[ii][jj][kk].lambda_epsilon2 = params[ijkparam].lambda_epsilon2;
diff --git a/src/USER-INTEL/pair_tersoff_intel.cpp b/src/USER-INTEL/pair_tersoff_intel.cpp
index 4284309b74..eb3ce562fa 100644
--- a/src/USER-INTEL/pair_tersoff_intel.cpp
+++ b/src/USER-INTEL/pair_tersoff_intel.cpp
@@ -482,7 +482,7 @@ void PairTersoffIntel::pack_force_const(ForceConst<flt_t> &fc,
       fc.c_inner_loop[i][0][j].d2 = 1.0;
       fc.c_inner_loop[0][i][j].d2 = 1.0;
       for (int k = 1; k < tp1; k++) {
-        Param * param = &params[elem2param[map[i]][map[j]][map[k]]];
+        Param * param = &params[elem3param[map[i]][map[j]][map[k]]];
         fc.c_cutoff_inner[i][k][j].cutsq = static_cast<flt_t>(param->cutsq);
         fc.c_inner_loop[i][j][k].lam3 = static_cast<flt_t>(param->lam3);
         fc.c_inner_loop[i][j][k].bigr = static_cast<flt_t>(param->bigr);
@@ -504,7 +504,7 @@ void PairTersoffIntel::pack_force_const(ForceConst<flt_t> &fc,
         fc.c_inner[i][j][k].powermint = static_cast<flt_t>(param->powermint);
 
       }
-      Param * param = &params[elem2param[map[i]][map[j]][map[j]]];
+      Param * param = &params[elem3param[map[i]][map[j]][map[j]]];
       fc.c_cutoff_outer[i][j].cutsq = static_cast<flt_t>(param->cutsq);
       fc.c_first_loop[i][j].bigr = static_cast<flt_t>(param->bigr);
       fc.c_first_loop[i][j].bigd = static_cast<flt_t>(param->bigd);
diff --git a/src/USER-INTEL/verlet_lrt_intel.cpp b/src/USER-INTEL/verlet_lrt_intel.cpp
index aef5ad5b45..4fe1cf7f92 100644
--- a/src/USER-INTEL/verlet_lrt_intel.cpp
+++ b/src/USER-INTEL/verlet_lrt_intel.cpp
@@ -316,7 +316,7 @@ void VerletLRTIntel::run(int n)
       timer->stamp(Timer::PAIR);
     }
 
-    if (atom->molecular) {
+    if (atom->molecular != Atom::ATOMIC) {
       if (force->bond) force->bond->compute(eflag,vflag);
       if (force->angle) force->angle->compute(eflag,vflag);
       if (force->dihedral) force->dihedral->compute(eflag,vflag);
diff --git a/src/USER-LB/fix_lb_fluid.cpp b/src/USER-LB/fix_lb_fluid.cpp
index 351e078dad..dafd5d2a3a 100644
--- a/src/USER-LB/fix_lb_fluid.cpp
+++ b/src/USER-LB/fix_lb_fluid.cpp
@@ -17,22 +17,22 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_lb_fluid.h"
+
+#include "atom.h"
+#include "comm.h"
+#include "domain.h"
+#include "error.h"
+#include "force.h"
+#include "group.h"
+#include "memory.h"
+#include "modify.h"
+#include "random_mars.h"
+#include "update.h"
+
 #include <cmath>
-
-
 #include <cstring>
 #include <algorithm>
 #include <utility>
-#include "comm.h"
-#include "memory.h"
-#include "error.h"
-#include "domain.h"
-#include "atom.h"
-#include "group.h"
-#include "random_mars.h"
-#include "update.h"
-#include "force.h"
-#include "modify.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
diff --git a/src/USER-LB/fix_lb_viscous.cpp b/src/USER-LB/fix_lb_viscous.cpp
index 08a0a10356..a13fea3a1a 100644
--- a/src/USER-LB/fix_lb_viscous.cpp
+++ b/src/USER-LB/fix_lb_viscous.cpp
@@ -79,7 +79,7 @@ int FixLbViscous::setmask()
 void FixLbViscous::init()
 {
 
-  if (strcmp(update->integrate_style,"respa") == 0)
+  if (utils::strmatch(update->integrate_style,"^respa"))
     nlevels_respa = ((Respa *) update->integrate)->nlevels;
 
 }
@@ -88,7 +88,7 @@ void FixLbViscous::init()
 
 void FixLbViscous::setup(int vflag)
 {
-  if (strstr(update->integrate_style,"verlet") != nullptr)
+  if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
     ((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1);
diff --git a/src/USER-MANIFOLD/fix_manifoldforce.cpp b/src/USER-MANIFOLD/fix_manifoldforce.cpp
index d389b9787e..b48decddba 100644
--- a/src/USER-MANIFOLD/fix_manifoldforce.cpp
+++ b/src/USER-MANIFOLD/fix_manifoldforce.cpp
@@ -58,22 +58,16 @@ FixManifoldForce::FixManifoldForce(LAMMPS *lmp, int narg, char **arg) :
   ptr_m = create_manifold(m_name,lmp,narg,arg);
 
   // Construct manifold from factory:
-  if (!ptr_m) {
-    char msg[2048];
-    snprintf(msg,2048,"Manifold pointer for manifold '%s' was NULL for some reason", arg[3]);
-    error->all(FLERR,msg);
-  }
-
+  if (!ptr_m)
+    error->all(FLERR,fmt::format("Manifold pointer for manifold '{}' "
+                                 "was NULL for some reason", arg[3]));
 
   // After constructing the manifold, you can safely make
   // room for the parameters
   nvars = ptr_m->nparams();
-  if (narg < nvars+4) {
-    char msg[2048];
-    sprintf(msg,"Manifold %s needs at least %d argument(s)!",
-            m_name, nvars);
-    error->all(FLERR,msg);
-  }
+  if (narg < nvars+4)
+    error->all(FLERR,fmt::format("Manifold {} needs at least {} "
+                                 "argument(s)!", m_name, nvars));
 
   ptr_m->params = new double[nvars];
   if (ptr_m->params == nullptr) {
@@ -126,7 +120,7 @@ void FixManifoldForce::init()
 
 void FixManifoldForce::setup(int vflag)
 {
-  if (strstr(update->integrate_style,"verlet"))
+  if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
     int nlevels_respa = ((Respa *) update->integrate)->nlevels;
diff --git a/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp b/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp
index 5d5bdea156..4b141a3bd1 100644
--- a/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp
+++ b/src/USER-MANIFOLD/fix_nve_manifold_rattle.cpp
@@ -31,10 +31,8 @@
 
 ------------------------------------------------------------------------- */
 
-
 #include "fix_nve_manifold_rattle.h"
 
-#include <cstring>
 #include "atom.h"
 #include "force.h"
 #include "update.h"
@@ -44,18 +42,17 @@
 #include "citeme.h"
 #include "comm.h"
 
+#include <cstring>
+
 #include "manifold_factory.h"
 #include "manifold.h"
 
-
 using namespace LAMMPS_NS;
 using namespace FixConst;
 using namespace user_manifold;
 
-
 enum { CONST, EQUAL }; // For treating the variables.
 
-
 static const char* cite_fix_nve_manifold_rattle =
   "fix nve/manifold/rattle command:\n\n"
   "@article{paquay-2016,\n"
@@ -95,9 +92,7 @@ FixNVEManifoldRattle::FixNVEManifoldRattle( LAMMPS *lmp, int &narg, char **arg,
   max_iter  = utils::numeric( FLERR, arg[4] ,false,lmp);
 
   ptr_m = create_manifold(arg[5], lmp, narg, arg);
-  if (!ptr_m) {
-    error->all(FLERR,"Error creating manifold pointer");
-  }
+  if (!ptr_m) error->all(FLERR,"Error creating manifold pointer");
 
   nvars = ptr_m->nparams();
   tstrs  = new char*[nvars];
@@ -105,17 +100,13 @@ FixNVEManifoldRattle::FixNVEManifoldRattle( LAMMPS *lmp, int &narg, char **arg,
   tstyle = new int[nvars];
   is_var = new int[nvars];
 
-  if (!tstrs || !tvars || !tstyle || !is_var) {
+  if (!tstrs || !tvars || !tstyle || !is_var)
     error->all(FLERR, "Error creating manifold arg arrays");
-  }
 
   // Check if you have enough args:
-  if (6 + nvars > narg) {
-    char msg[2048];
-    sprintf(msg, "Not enough args for manifold %s, %d expected but got %d\n",
-            ptr_m->id(), nvars, narg - 6);
-    error->all(FLERR, msg);
-  }
+  if (6 + nvars > narg)
+    error->all(FLERR,fmt::format("Not enough args for manifold {}, {} expected "
+                                 "but got {}\n",ptr_m->id(),nvars, narg - 6));
   // Loop over manifold args:
   for (int i = 0; i < nvars; ++i) {
     int len = 0, offset = 0;
@@ -154,9 +145,7 @@ FixNVEManifoldRattle::FixNVEManifoldRattle( LAMMPS *lmp, int &narg, char **arg,
       }
       argi += 2;
     } else if (error_on_unknown_keyword) {
-      char msg[2048];
-      sprintf(msg,"Error parsing arg \"%s\".\n", arg[argi]);
-      error->all(FLERR, msg);
+      error->all(FLERR,fmt::format("Error parsing arg \"{}\".\n",arg[argi]));
     } else {
       argi += 1;
     }
diff --git a/src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp b/src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp
index 310dae8725..844f99b725 100644
--- a/src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp
+++ b/src/USER-MANIFOLD/fix_nvt_manifold_rattle.cpp
@@ -131,24 +131,10 @@ FixNVTManifoldRattle::FixNVTManifoldRattle(LAMMPS *lmp, int narg, char **arg,
   }
 
   // Create temperature compute:
-  const char *fix_id = arg[1];
-  int n = strlen(fix_id)+6;
-  id_temp = new char[n];
-  strcpy(id_temp,fix_id);
-  strcat(id_temp,"_temp");
-  char **newarg = new char*[3];
-  newarg[0] = id_temp;
-  newarg[1] = group->names[igroup];
-  newarg[2] = (char*) "temp";
 
-
-  modify->add_compute(3,newarg);
-  delete [] newarg;
+  id_temp = utils::strdup(std::string(id) + "_temp");
+  modify->add_compute(fmt::format("{} {} temp",id_temp,group->names[igroup]));
   int icompute = modify->find_compute(id_temp);
-  if (icompute < 0) {
-    error->all(FLERR,"Temperature ID for fix nvt/manifold/rattle "
-               "does not exist");
-  }
   temperature = modify->compute[icompute];
   if (temperature->tempbias) which = BIAS;
   else                        which = NOBIAS;
@@ -167,8 +153,6 @@ FixNVTManifoldRattle::FixNVTManifoldRattle(LAMMPS *lmp, int narg, char **arg,
   for (int ich = 0; ich < mtchain; ++ich) {
     eta[ich] = eta_dot[ich] = eta_dotdot[ich] = 0.0;
   }
-
-
 }
 
 /* ---------------------------------------------------------------------- */
@@ -185,9 +169,6 @@ FixNVTManifoldRattle::~FixNVTManifoldRattle()
   if (id_temp)    delete[] id_temp;
 }
 
-
-
-
 int FixNVTManifoldRattle::setmask()
 {
   int mask = 0;
@@ -198,7 +179,6 @@ int FixNVTManifoldRattle::setmask()
   return mask;
 }
 
-
 /* --------------------------------------------------------------------------
    Check that force modification happens before position and velocity update.
    Make sure respa is not used.
@@ -219,8 +199,6 @@ void FixNVTManifoldRattle::init()
 
 }
 
-
-
 void FixNVTManifoldRattle::setup(int /*vflag*/)
 {
   compute_temp_target();
@@ -359,9 +337,6 @@ void FixNVTManifoldRattle::nh_v_temp()
   }
 }
 
-
-
-
 // Most of this logic is based on fix_nh:
 void FixNVTManifoldRattle::initial_integrate(int /*vflag*/)
 {
@@ -381,8 +356,6 @@ void FixNVTManifoldRattle::final_integrate()
   nhc_temp_integrate();
 }
 
-
-
 /* ---------------------------------------------------------------------- */
 void FixNVTManifoldRattle::reset_dt()
 {
@@ -395,10 +368,6 @@ void FixNVTManifoldRattle::reset_dt()
 
 }
 
-
-
-
-
 double FixNVTManifoldRattle::memory_usage()
 {
   double bytes = FixNVEManifoldRattle::memory_usage();
diff --git a/src/USER-MEAMC/meam.h b/src/USER-MEAMC/meam.h
index b974ce5bc8..e44e044d6e 100644
--- a/src/USER-MEAMC/meam.h
+++ b/src/USER-MEAMC/meam.h
@@ -17,7 +17,7 @@
 #include "math_const.h"         // IWYU pragma: export
 
 #include <cmath>
-#include <cstring>
+#include <string>
 
 #define maxelt 5
 
@@ -242,29 +242,29 @@ public:
   // only use single-element lattices if single=true
   // return false on failure
   // return true and set lat on success
-  static bool str_to_lat(const char* str, bool single, lattice_t& lat)
+  static bool str_to_lat(const std::string & str, bool single, lattice_t& lat)
   {
-    if (strcmp(str,"fcc") == 0) lat = FCC;
-    else if (strcmp(str,"bcc") == 0) lat = BCC;
-    else if (strcmp(str,"hcp") == 0) lat = HCP;
-    else if (strcmp(str,"dim") == 0) lat = DIM;
-    else if (strcmp(str,"dia") == 0) lat = DIA;
-    else if (strcmp(str,"dia3") == 0) lat = DIA3;
-    else if (strcmp(str,"lin") == 0) lat = LIN;
-    else if (strcmp(str,"zig") == 0) lat = ZIG;
-    else if (strcmp(str,"tri") == 0) lat = TRI;
+    if (str == "fcc") lat = FCC;
+    else if (str == "bcc") lat = BCC;
+    else if (str == "hcp") lat = HCP;
+    else if (str == "dim") lat = DIM;
+    else if (str == "dia") lat = DIA;
+    else if (str == "dia3") lat = DIA3;
+    else if (str == "lin") lat = LIN;
+    else if (str == "zig") lat = ZIG;
+    else if (str == "tri") lat = TRI;
     else {
       if (single)
         return false;
 
-      if (strcmp(str,"b1")  == 0) lat = B1;
-      else if (strcmp(str,"c11") == 0) lat = C11;
-      else if (strcmp(str,"l12") == 0) lat = L12;
-      else if (strcmp(str,"b2")  == 0) lat = B2;
-      else if (strcmp(str,"ch4")  == 0) lat = CH4;
-      else if (strcmp(str,"lin")  == 0) lat =LIN;
-      else if (strcmp(str,"zig")  == 0) lat = ZIG;
-      else if (strcmp(str,"tri")  == 0) lat = TRI;
+      if (str == "b1") lat = B1;
+      else if (str == "c11") lat = C11;
+      else if (str == "l12") lat = L12;
+      else if (str == "b2") lat = B2;
+      else if (str == "ch4") lat = CH4;
+      else if (str == "lin") lat =LIN;
+      else if (str == "zig") lat = ZIG;
+      else if (str == "tri") lat = TRI;
       else return false;
     }
     return true;
diff --git a/src/USER-MEAMC/pair_meamc.cpp b/src/USER-MEAMC/pair_meamc.cpp
index b9738f779d..67ab3522ad 100644
--- a/src/USER-MEAMC/pair_meamc.cpp
+++ b/src/USER-MEAMC/pair_meamc.cpp
@@ -17,7 +17,7 @@
 
 #include "pair_meamc.h"
 
-#include <cstring>
+#include <memory>
 
 #include "meam.h"
 #include "atom.h"
@@ -28,6 +28,8 @@
 #include "neigh_request.h"
 #include "memory.h"
 #include "error.h"
+#include "potential_file_reader.h"
+#include "tokenizer.h"
 
 using namespace LAMMPS_NS;
 
@@ -53,9 +55,7 @@ PairMEAMC::PairMEAMC(LAMMPS *lmp) : Pair(lmp)
 
   allocated = 0;
 
-  nelements = 0;
-  elements = nullptr;
-  mass = nullptr;
+  nlibelements = 0;
   meam_inst = new MEAM(memory);
   scale = nullptr;
 
@@ -74,15 +74,10 @@ PairMEAMC::~PairMEAMC()
 {
   delete meam_inst;
 
-  for (int i = 0; i < nelements; i++) delete [] elements[i];
-  delete [] elements;
-  delete [] mass;
-
   if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
     memory->destroy(scale);
-    delete [] map;
   }
 }
 
@@ -192,7 +187,7 @@ void PairMEAMC::allocate()
    global settings
 ------------------------------------------------------------------------- */
 
-void PairMEAMC::settings(int narg, char **/*arg*/)
+void PairMEAMC::settings(int narg, char ** /*arg*/)
 {
   if (narg != 0) error->all(FLERR,"Illegal pair_style command");
 }
@@ -243,28 +238,24 @@ void PairMEAMC::coeff(int narg, char **arg)
     error->all(FLERR,"Incorrect args for pair coefficients");
 
   // MEAM element names between 2 filenames
-  // nelements = # of MEAM elements
+  // nlibelements = # of MEAM elements
   // elements = list of unique element names
 
-  if (nelements) {
-    for (int i = 0; i < nelements; i++) delete [] elements[i];
-    delete [] elements;
-    delete [] mass;
+  if (nlibelements) {
+    libelements.clear();
+    mass.clear();
   }
 
-  nelements = paridx - 3;
-  if (nelements < 1) error->all(FLERR,"Incorrect args for pair coefficients");
-  if (nelements > maxelt)
+  nlibelements = paridx - 3;
+  if (nlibelements < 1) error->all(FLERR,"Incorrect args for pair coefficients");
+  if (nlibelements > maxelt)
     error->all(FLERR,fmt::format("Too many elements extracted from MEAM "
                                  "library (current limit: {}). Increase "
                                  "'maxelt' in meam.h and recompile.", maxelt));
-  elements = new char*[nelements];
-  mass = new double[nelements];
 
-  for (int i = 0; i < nelements; i++) {
-    n = strlen(arg[i+3]) + 1;
-    elements[i] = new char[n];
-    strcpy(elements[i],arg[i+3]);
+  for (int i = 0; i < nlibelements; i++) {
+    libelements.push_back(arg[i+3]);
+    mass.push_back(0.0);
   }
 
   // read MEAM library and parameter files
@@ -277,12 +268,12 @@ void PairMEAMC::coeff(int narg, char **arg)
   // read args that map atom types to MEAM elements
   // map[i] = which element the Ith atom type is, -1 if not mapped
 
-  for (int i = 4 + nelements; i < narg; i++) {
-    m = i - (4+nelements) + 1;
+  for (int i = 4 + nlibelements; i < narg; i++) {
+    m = i - (4+nlibelements) + 1;
     int j;
-    for (j = 0; j < nelements; j++)
-      if (strcmp(arg[i],elements[j]) == 0) break;
-    if (j < nelements) map[m] = j;
+    for (j = 0; j < nlibelements; j++)
+      if (libelements[j] == arg[i]) break;
+    if (j < nlibelements) map[m] = j;
     else if (strcmp(arg[i],"NULL") == 0) map[m] = -1;
     else error->all(FLERR,"Incorrect args for pair coefficients");
   }
@@ -358,272 +349,214 @@ double PairMEAMC::init_one(int i, int j)
 void PairMEAMC::read_files(const std::string &globalfile,
                            const std::string &userfile)
 {
+  read_global_meamc_file(globalfile);
+  read_user_meamc_file(userfile);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairMEAMC::read_global_meamc_file(const std::string &globalfile)
+{
+  // allocate parameter arrays
+  std::vector<lattice_t> lat(nlibelements);
+  std::vector<int> ielement(nlibelements);
+  std::vector<int> ibar(nlibelements);
+  std::vector<double> z(nlibelements);
+  std::vector<double> atwt(nlibelements);
+  std::vector<double> alpha(nlibelements);
+  std::vector<double> b0(nlibelements);
+  std::vector<double> b1(nlibelements);
+  std::vector<double> b2(nlibelements);
+  std::vector<double> b3(nlibelements);
+  std::vector<double> alat(nlibelements);
+  std::vector<double> esub(nlibelements);
+  std::vector<double> asub(nlibelements);
+  std::vector<double> t0(nlibelements);
+  std::vector<double> t1(nlibelements);
+  std::vector<double> t2(nlibelements);
+  std::vector<double> t3(nlibelements);
+  std::vector<double> rozero(nlibelements);
+  std::vector<bool> found(nlibelements, false);
+
   // open global meamf file on proc 0
 
-  FILE *fp;
   if (comm->me == 0) {
-    fp = utils::open_potential(globalfile,lmp,nullptr);
-    if (fp == nullptr)
-      error->one(FLERR,fmt::format("Cannot open MEAM potential file {}",
-                                   globalfile));
-  }
+    PotentialFileReader reader(lmp, globalfile, "MEAM", " library");
+    char * line;
 
-  // allocate parameter arrays
-
-  int params_per_line = 19;
-
-  lattice_t *lat = new lattice_t[nelements];
-  int *ielement = new int[nelements];
-  int *ibar = new int[nelements];
-  double *z = new double[nelements];
-  double *atwt = new double[nelements];
-  double *alpha = new double[nelements];
-  double *b0 = new double[nelements];
-  double *b1 = new double[nelements];
-  double *b2 = new double[nelements];
-  double *b3 = new double[nelements];
-  double *alat = new double[nelements];
-  double *esub = new double[nelements];
-  double *asub = new double[nelements];
-  double *t0 = new double[nelements];
-  double *t1 = new double[nelements];
-  double *t2 = new double[nelements];
-  double *t3 = new double[nelements];
-  double *rozero = new double[nelements];
-
-  bool *found = new bool[nelements];
-  for (int i = 0; i < nelements; i++) found[i] = false;
-
-  // read each set of params from global MEAM file
-  // one set of params can span multiple lines
-  // store params if element name is in element list
-  // if element name appears multiple times, only store 1st entry
-
-  if (comm->me == 0) {
+    const int params_per_line = 19;
     int nset = 0;
-    char **words = new char*[params_per_line+1];
-    char line[MAXLINE];
-    while (1) {
-      char *ptr;
-      ptr = fgets(line,MAXLINE,fp);
-      if (ptr == nullptr) {
-        fclose(fp);
-        break;
+
+    while ((line = reader.next_line(params_per_line))) {
+      try {
+        ValueTokenizer values(line, "' \t\n\r\f");
+
+        // read each set of params from global MEAM file
+        // one set of params can span multiple lines
+        // store params if element name is in element list
+        // if element name appears multiple times, only store 1st entry
+        std::string element = values.next_string();
+
+        // skip if element name isn't in element list
+
+        int index;
+        for (index = 0; index < nlibelements; index++)
+          if (libelements[index] == element) break;
+        if (index == nlibelements) continue;
+
+        // skip if element already appeared (technically error in library file, but always ignored)
+
+        if (found[index]) continue;
+        found[index] = true;
+
+        // map lat string to an integer
+        std::string lattice_type = values.next_string();
+
+        if (!MEAM::str_to_lat(lattice_type.c_str(), true, lat[index]))
+          error->one(FLERR,fmt::format("Unrecognized lattice type in MEAM "
+                                       "library file: {}", lattice_type));
+
+        // store parameters
+
+        z[index] = values.next_double();
+        ielement[index] = values.next_int();
+        atwt[index] = values.next_double();
+        alpha[index] = values.next_double();
+        b0[index] = values.next_double();
+        b1[index] = values.next_double();
+        b2[index] = values.next_double();
+        b3[index] = values.next_double();
+        alat[index] = values.next_double();
+        esub[index] = values.next_double();
+        asub[index] = values.next_double();
+        t0[index] = values.next_double();
+        t1[index] = values.next_double();
+        t2[index] = values.next_double();
+        t3[index] = values.next_double();
+        rozero[index] = values.next_double();
+        ibar[index] = values.next_int();
+
+        if (!isone(t0[index]))
+          error->one(FLERR,"Unsupported parameter in MEAM library file: t0!=1");
+
+        // z given is ignored: if this is mismatched, we definitely won't do what the user said -> fatal error
+        if (z[index] != MEAM::get_Zij(lat[index]))
+          error->one(FLERR,"Mismatched parameter in MEAM library file: z!=lat");
+
+        nset++;
+      } catch (TokenizerException &e) {
+        error->one(FLERR, e.what());
       }
-
-      // strip comment, skip line if blank
-
-      if ((ptr = strchr(line,'#'))) *ptr = '\0';
-      int nwords = utils::count_words(line);
-      if (nwords == 0) continue;
-
-      // concatenate additional lines until have params_per_line words
-
-      while (nwords < params_per_line) {
-        int n = strlen(line);
-        ptr = fgets(&line[n],MAXLINE-n,fp);
-        if (ptr == nullptr) {
-          fclose(fp);
-          break;
-        }
-        if ((ptr = strchr(line,'#'))) *ptr = '\0';
-        nwords = utils::count_words(line);
-      }
-
-      if (nwords != params_per_line)
-        error->one(FLERR,"Incorrect format in MEAM library file");
-
-      // words = ptrs to all words in line
-      // strip single and double quotes from words
-
-      nwords = 0;
-      words[nwords++] = strtok(line,"' \t\n\r\f");
-      while ((words[nwords++] = strtok(nullptr,"' \t\n\r\f"))) continue;
-
-      // skip if element name isn't in element list
-
-      int index;
-      for (index = 0; index < nelements; index++)
-        if (strcmp(words[0],elements[index]) == 0) break;
-      if (index == nelements) continue;
-
-      // skip if element already appeared (technically error in library file, but always ignored)
-
-      if (found[index] == true) continue;
-      found[index] = true;
-
-      // map lat string to an integer
-
-      if (!MEAM::str_to_lat(words[1], true, lat[index]))
-        error->one(FLERR,fmt::format("Unrecognized lattice type in MEAM "
-                                     "library file: {}", words[1]));
-
-      // store parameters
-
-      z[index] = atof(words[2]);
-      ielement[index] = atoi(words[3]);
-      atwt[index] = atof(words[4]);
-      alpha[index] = atof(words[5]);
-      b0[index] = atof(words[6]);
-      b1[index] = atof(words[7]);
-      b2[index] = atof(words[8]);
-      b3[index] = atof(words[9]);
-      alat[index] = atof(words[10]);
-      esub[index] = atof(words[11]);
-      asub[index] = atof(words[12]);
-      t0[index] = atof(words[13]);
-      t1[index] = atof(words[14]);
-      t2[index] = atof(words[15]);
-      t3[index] = atof(words[16]);
-      rozero[index] = atof(words[17]);
-      ibar[index] = atoi(words[18]);
-
-      if (!isone(t0[index]))
-        error->one(FLERR,"Unsupported parameter in MEAM library file: t0!=1");
-
-      // z given is ignored: if this is mismatched, we definitely won't do what the user said -> fatal error
-      if (z[index] != MEAM::get_Zij(lat[index]))
-        error->one(FLERR,"Mismatched parameter in MEAM library file: z!=lat");
-
-      nset++;
     }
 
     // error if didn't find all elements in file
 
-    if (nset != nelements) {
-      char str[128] = "Did not find all elements in MEAM library file, missing:";
-      for (int i = 0; i < nelements; i++)
+    if (nset != nlibelements) {
+      std::string msg = "Did not find all elements in MEAM library file, missing:";
+      for (int i = 0; i < nlibelements; i++)
         if (!found[i]) {
-          strcat(str," ");
-          strcat(str,elements[i]);
+          msg += " ";
+          msg += libelements[i];
         }
-      error->one(FLERR,str);
+      error->one(FLERR,msg);
     }
-
-    delete [] words;
   }
 
   // distribute complete parameter sets
-  MPI_Bcast(lat, nelements, MPI_INT, 0, world);
-  MPI_Bcast(ielement, nelements, MPI_INT, 0, world);
-  MPI_Bcast(ibar, nelements, MPI_INT, 0, world);
-  MPI_Bcast(z, nelements, MPI_DOUBLE, 0, world);
-  MPI_Bcast(atwt, nelements, MPI_DOUBLE, 0, world);
-  MPI_Bcast(alpha, nelements, MPI_DOUBLE, 0, world);
-  MPI_Bcast(b0, nelements, MPI_DOUBLE, 0, world);
-  MPI_Bcast(b1, nelements, MPI_DOUBLE, 0, world);
-  MPI_Bcast(b2, nelements, MPI_DOUBLE, 0, world);
-  MPI_Bcast(b3, nelements, MPI_DOUBLE, 0, world);
-  MPI_Bcast(alat, nelements, MPI_DOUBLE, 0, world);
-  MPI_Bcast(esub, nelements, MPI_DOUBLE, 0, world);
-  MPI_Bcast(asub, nelements, MPI_DOUBLE, 0, world);
-  MPI_Bcast(t0, nelements, MPI_DOUBLE, 0, world);
-  MPI_Bcast(t1, nelements, MPI_DOUBLE, 0, world);
-  MPI_Bcast(t2, nelements, MPI_DOUBLE, 0, world);
-  MPI_Bcast(t3, nelements, MPI_DOUBLE, 0, world);
-  MPI_Bcast(rozero, nelements, MPI_DOUBLE, 0, world);
+  MPI_Bcast(lat.data(), nlibelements, MPI_INT, 0, world);
+  MPI_Bcast(ielement.data(), nlibelements, MPI_INT, 0, world);
+  MPI_Bcast(ibar.data(), nlibelements, MPI_INT, 0, world);
+  MPI_Bcast(z.data(), nlibelements, MPI_DOUBLE, 0, world);
+  MPI_Bcast(atwt.data(), nlibelements, MPI_DOUBLE, 0, world);
+  MPI_Bcast(alpha.data(), nlibelements, MPI_DOUBLE, 0, world);
+  MPI_Bcast(b0.data(), nlibelements, MPI_DOUBLE, 0, world);
+  MPI_Bcast(b1.data(), nlibelements, MPI_DOUBLE, 0, world);
+  MPI_Bcast(b2.data(), nlibelements, MPI_DOUBLE, 0, world);
+  MPI_Bcast(b3.data(), nlibelements, MPI_DOUBLE, 0, world);
+  MPI_Bcast(alat.data(), nlibelements, MPI_DOUBLE, 0, world);
+  MPI_Bcast(esub.data(), nlibelements, MPI_DOUBLE, 0, world);
+  MPI_Bcast(asub.data(), nlibelements, MPI_DOUBLE, 0, world);
+  MPI_Bcast(t0.data(), nlibelements, MPI_DOUBLE, 0, world);
+  MPI_Bcast(t1.data(), nlibelements, MPI_DOUBLE, 0, world);
+  MPI_Bcast(t2.data(), nlibelements, MPI_DOUBLE, 0, world);
+  MPI_Bcast(t3.data(), nlibelements, MPI_DOUBLE, 0, world);
+  MPI_Bcast(rozero.data(), nlibelements, MPI_DOUBLE, 0, world);
 
   // pass element parameters to MEAM package
 
-  meam_inst->meam_setup_global(nelements,lat,ielement,atwt,alpha,b0,b1,b2,b3,
-                       alat,esub,asub,t0,t1,t2,t3,rozero,ibar);
+  meam_inst->meam_setup_global(nlibelements, lat.data(), ielement.data(), atwt.data(),
+                               alpha.data(), b0.data(), b1.data(), b2.data(), b3.data(),
+                               alat.data(), esub.data(), asub.data(), t0.data(), t1.data(),
+                               t2.data(), t3.data(), rozero.data(), ibar.data());
 
   // set element masses
 
-  for (int i = 0; i < nelements; i++) mass[i] = atwt[i];
+  for (int i = 0; i < nlibelements; i++) mass[i] = atwt[i];
+}
 
-  // clean-up memory
-
-  delete [] lat;
-  delete [] ielement;
-  delete [] ibar;
-  delete [] z;
-  delete [] atwt;
-  delete [] alpha;
-  delete [] b0;
-  delete [] b1;
-  delete [] b2;
-  delete [] b3;
-  delete [] alat;
-  delete [] esub;
-  delete [] asub;
-  delete [] t0;
-  delete [] t1;
-  delete [] t2;
-  delete [] t3;
-  delete [] rozero;
-  delete [] found;
+/* ---------------------------------------------------------------------- */
 
+void PairMEAMC::read_user_meamc_file(const std::string &userfile)
+{
   // done if user param file is "NULL"
 
   if (userfile == "NULL") return;
 
   // open user param file on proc 0
 
+  std::shared_ptr<PotentialFileReader> reader;
+
   if (comm->me == 0) {
-    fp = utils::open_potential(userfile,lmp,nullptr);
-    if (fp == nullptr)
-      error->one(FLERR,fmt::format("Cannot open MEAM potential file {}",
-                                   userfile));
+    reader = std::make_shared<PotentialFileReader>(lmp, userfile, "MEAM");
   }
 
   // read settings
   // pass them one at a time to MEAM package
   // match strings to list of corresponding ints
+  char * line = nullptr;
+  char buffer[MAXLINE];
 
-  int maxparams = 6;
-  char **params = new char*[maxparams];
   while (1) {
     int which;
     int nindex, index[3];
     double value;
-    char line[MAXLINE];
     int nline;
-    char *ptr;
     if (comm->me == 0) {
-      ptr = fgets(line,MAXLINE,fp);
-      if (ptr == nullptr) {
-        fclose(fp);
+      line = reader->next_line();
+      if (line == nullptr) {
         nline = -1;
       } else nline = strlen(line) + 1;
+    } else {
+      line = buffer;
     }
+
     MPI_Bcast(&nline,1,MPI_INT,0,world);
     if (nline<0) break;
     MPI_Bcast(line,nline,MPI_CHAR,0,world);
 
-    // strip comment, skip line if blank
-
-    if ((ptr = strchr(line,'#'))) *ptr = '\0';
-    if (utils::count_words(line) == 0) continue;
-
-    // params = ptrs to all fields in line
-
-    int nparams = 0;
-    params[nparams++] = strtok(line,"=(), '\t\n\r\f");
-    while (nparams < maxparams &&
-           (params[nparams++] = strtok(nullptr,"=(), '\t\n\r\f")))
-      continue;
-    nparams--;
+    ValueTokenizer values(line, "=(), '\t\n\r\f");
+    int nparams = values.count();
+    std::string keyword = values.next_string();
 
     for (which = 0; which < nkeywords; which++)
-      if (strcmp(params[0],keywords[which]) == 0) break;
+      if (keyword == keywords[which]) break;
     if (which == nkeywords)
       error->all(FLERR,fmt::format("Keyword {} in MEAM parameter file not "
-                                   "recognized", params[0]));
+                                   "recognized", keyword));
 
     nindex = nparams - 2;
-    for (int i = 0; i < nindex; i++) index[i] = atoi(params[i+1]) - 1;
+    for (int i = 0; i < nindex; i++) index[i] = values.next_int() - 1;
 
     // map lattce_meam value to an integer
-
     if (which == 4) {
+      std::string lattice_type = values.next_string();
       lattice_t latt;
-      if (!MEAM::str_to_lat(params[nparams-1], false, latt))
+      if (!MEAM::str_to_lat(lattice_type, false, latt))
         error->all(FLERR, fmt::format("Unrecognized lattice type in MEAM "
-                                      "parameter file: {}", params[nparams-1]));
+                                      "parameter file: {}", lattice_type));
       value = latt;
     }
-    else value = atof(params[nparams-1]);
+    else value = values.next_double();
 
     // pass single setting to MEAM package
 
@@ -634,13 +567,10 @@ void PairMEAMC::read_files(const std::string &globalfile,
               "is out of range (please report a bug)",
               "expected more indices",
               "has out of range element index"};
-      char str[256];
       if ((errorflag < 0) || (errorflag > 3)) errorflag = 0;
-      snprintf(str,256,"Error in MEAM parameter file: keyword %s %s",params[0],descr[errorflag]);
-      error->all(FLERR,str);
+      error->all(FLERR, fmt::format("Error in MEAM parameter file: keyword {} {}", keyword, descr[errorflag]));
     }
   }
-  delete [] params;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/USER-MEAMC/pair_meamc.h b/src/USER-MEAMC/pair_meamc.h
index 9cbda8f6ad..24625c4076 100644
--- a/src/USER-MEAMC/pair_meamc.h
+++ b/src/USER-MEAMC/pair_meamc.h
@@ -22,7 +22,8 @@ PairStyle(meam,PairMEAMC)
 #define LMP_PAIR_MEAMC_H
 
 #include "pair.h"
-
+#include <vector>
+#include <string>
 
 namespace LAMMPS_NS {
 
@@ -46,16 +47,17 @@ class PairMEAMC : public Pair {
 
  private:
   class MEAM *meam_inst;
-  double cutmax;                // max cutoff for all elements
-  int nelements;                // # of unique elements
-  char **elements;              // names of unique elements
-  double *mass;                 // mass of each element
+  double cutmax;                        // max cutoff for all elements
+  int nlibelements;                     // # of library elements
+  std::vector<std::string> libelements; // names of library elements
+  std::vector<double> mass;             // mass of library element
 
-  int *map;                     // mapping from atom types (1-indexed) to elements (1-indexed)
   double **scale;               // scaling factor for adapt
 
   void allocate();
   void read_files(const std::string &, const std::string &);
+  void read_global_meamc_file(const std::string &);
+  void read_user_meamc_file(const std::string &);
   void neigh_strip(int, int *, int *, int **);
 };
 
diff --git a/src/USER-MGPT/pair_mgpt.cpp b/src/USER-MGPT/pair_mgpt.cpp
index 75f870e1b2..7061d1f86b 100644
--- a/src/USER-MGPT/pair_mgpt.cpp
+++ b/src/USER-MGPT/pair_mgpt.cpp
@@ -23,20 +23,18 @@
 
 #include "pair_mgpt.h"
 
-#include <cmath>
-
-#include <cstring>
-#include <cassert>
-
 #include "atom.h"
-#include "force.h"
 #include "comm.h"
-#include "neighbor.h"
+#include "error.h"
+#include "force.h"
+#include "memory.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
-#include "memory.h"
-#include "error.h"
+#include "neighbor.h"
 
+#include <cassert>
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 
diff --git a/src/USER-MISC/compute_gyration_shape.cpp b/src/USER-MISC/compute_gyration_shape.cpp
index daec7a6b4b..ac073d4cbc 100644
--- a/src/USER-MISC/compute_gyration_shape.cpp
+++ b/src/USER-MISC/compute_gyration_shape.cpp
@@ -15,17 +15,18 @@
  *    Contributing author:  Evangelos Voyiatzis (Royal DSM)
  * ------------------------------------------------------------------------- */
 
-
 #include "compute_gyration_shape.h"
-#include <cmath>
-#include <cstring>
+
 #include "error.h"
-#include "math_extra.h"
 #include "math_eigen.h"
+#include "math_extra.h"
 #include "math_special.h"
 #include "modify.h"
 #include "update.h"
 
+#include <cmath>
+#include <cstring>
+
 using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
@@ -41,9 +42,7 @@ ComputeGyrationShape::ComputeGyrationShape(LAMMPS *lmp, int narg, char **arg) :
   extvector = 0;
 
   // ID of compute gyration
-  int n = strlen(arg[3]) + 1;
-  id_gyration = new char[n];
-  strcpy(id_gyration,arg[3]);
+  id_gyration = utils::strdup(arg[3]);
 
   init();
 
diff --git a/src/USER-MISC/compute_gyration_shape_chunk.cpp b/src/USER-MISC/compute_gyration_shape_chunk.cpp
index e0ab646ce2..e66173d704 100644
--- a/src/USER-MISC/compute_gyration_shape_chunk.cpp
+++ b/src/USER-MISC/compute_gyration_shape_chunk.cpp
@@ -15,17 +15,18 @@
  *    Contributing author:  Evangelos Voyiatzis (Royal DSM)
  * ------------------------------------------------------------------------- */
 
-
 #include "compute_gyration_shape_chunk.h"
+
+#include "error.h"
+#include "math_eigen.h"
+#include "math_extra.h"
+#include "math_special.h"
+#include "memory.h"
+#include "modify.h"
+#include "update.h"
+
 #include <cmath>
 #include <cstring>
-#include "error.h"
-#include "math_extra.h"
-#include "math_eigen.h"
-#include "math_special.h"
-#include "modify.h"
-#include "memory.h"
-#include "update.h"
 
 using namespace LAMMPS_NS;
 
@@ -37,9 +38,7 @@ ComputeGyrationShapeChunk::ComputeGyrationShapeChunk(LAMMPS *lmp, int narg, char
   if (narg != 4) error->all(FLERR,"Illegal compute gyration/shape/chunk command");
 
   // ID of compute gyration
-  int n = strlen(arg[3]) + 1;
-  id_gyration_chunk = new char[n];
-  strcpy(id_gyration_chunk,arg[3]);
+  id_gyration_chunk = utils::strdup(arg[3]);
 
   init();
 
diff --git a/src/USER-MISC/compute_hma.cpp b/src/USER-MISC/compute_hma.cpp
index 8220abebc4..fbe8c67d39 100644
--- a/src/USER-MISC/compute_hma.cpp
+++ b/src/USER-MISC/compute_hma.cpp
@@ -78,11 +78,7 @@ ComputeHMA::ComputeHMA(LAMMPS *lmp, int narg, char **arg) :
   if (narg < 4) error->all(FLERR,"Illegal compute hma command");
   if (igroup) error->all(FLERR,"Compute hma must use group all");
   if (strcmp(arg[3],"NULL") == 0) {error->all(FLERR,"fix ID specifying the set temperature of canonical simulation is required");}
-  else {
-    int n = strlen(arg[3]) + 1;
-    id_temp = new char[n];
-    strcpy(id_temp,arg[3]);
-  }
+  else id_temp = utils::strdup(arg[3]);
 
   create_attribute = 1;
   extscalar = 1;
@@ -92,23 +88,11 @@ ComputeHMA::ComputeHMA(LAMMPS *lmp, int narg, char **arg) :
   // our new fix's id (id_fix)= compute-ID + COMPUTE_STORE
   // our new fix's group = same as compute group
 
-  int n = strlen(id) + strlen("_COMPUTE_STORE") + 1;
-  id_fix = new char[n];
-  strcpy(id_fix,id);
-  strcat(id_fix,"_COMPUTE_STORE");
-
-  char **newarg = new char*[6];
-  newarg[0] = id_fix;
-  newarg[1] = group->names[igroup];
-  newarg[2] = (char *) "STORE";
-  newarg[3] = (char *) "peratom";
-  newarg[4] = (char *) "1";
-  newarg[5] = (char *) "3";
-  modify->add_fix(6,newarg);
+  id_fix = utils::strdup(std::string(id)+"_COMPUTE_STORE");
+  modify->add_fix(fmt::format("{} {} STORE peratom 1 3",
+                              id_fix, group->names[igroup]));
   fix = (FixStore *) modify->fix[modify->nfix-1];
 
-  delete [] newarg;
-
   // calculate xu,yu,zu for fix store array
   // skip if reset from restart file
 
diff --git a/src/USER-MISC/compute_pressure_grem.cpp b/src/USER-MISC/compute_pressure_grem.cpp
index 6ba4462c29..98f699491f 100644
--- a/src/USER-MISC/compute_pressure_grem.cpp
+++ b/src/USER-MISC/compute_pressure_grem.cpp
@@ -12,7 +12,7 @@
 ------------------------------------------------------------------------- */
 
 #include "compute_pressure_grem.h"
-#include <cstring>
+
 #include "update.h"
 #include "domain.h"
 #include "modify.h"
@@ -21,6 +21,8 @@
 #include "kspace.h"
 #include "error.h"
 
+#include <cstring>
+
 using namespace LAMMPS_NS;
 
 /* ----------------------------------------------------------------------
@@ -30,9 +32,7 @@ using namespace LAMMPS_NS;
 ComputePressureGrem::ComputePressureGrem(LAMMPS *lmp, int narg, char **arg) :
   ComputePressure(lmp, narg-1, arg)
 {
-  int len = strlen(arg[narg-1])+1;
-  fix_grem = new char[len];
-  strcpy(fix_grem,arg[narg-1]);
+  fix_grem = utils::strdup(arg[narg-1]);
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/USER-MISC/dihedral_fourier.cpp b/src/USER-MISC/dihedral_fourier.cpp
index 7ca8260bfe..bdc95e07aa 100644
--- a/src/USER-MISC/dihedral_fourier.cpp
+++ b/src/USER-MISC/dihedral_fourier.cpp
@@ -50,11 +50,11 @@ DihedralFourier::~DihedralFourier()
     memory->destroy(nterms);
 
     for (int i=1; i<= atom->ndihedraltypes; i++) {
-      if (k[i]) delete [] k[i];
-      if (multiplicity[i]) delete [] multiplicity[i];
-      if (shift[i]) delete [] shift[i];
-      if (cos_shift[i]) delete [] cos_shift[i];
-      if (sin_shift[i]) delete [] sin_shift[i];
+      delete [] k[i];
+      delete [] multiplicity[i];
+      delete [] shift[i];
+      delete [] cos_shift[i];
+      delete [] sin_shift[i];
     }
     delete [] k;
     delete [] multiplicity;
@@ -279,8 +279,8 @@ void DihedralFourier::allocate()
   cos_shift = new double * [n+1];
   sin_shift = new double * [n+1];
   for (int i = 1; i <= n; i++) {
-    k[i] = shift[i] = cos_shift[i] = sin_shift[i] = 0;
-    multiplicity[i] = 0;
+    k[i] = shift[i] = cos_shift[i] = sin_shift[i] = nullptr;
+    multiplicity[i] = nullptr;
   }
 
   memory->create(setflag,n+1,"dihedral:setflag");
@@ -317,6 +317,11 @@ void DihedralFourier::coeff(int narg, char **arg)
   int count = 0;
   for (int i = ilo; i <= ihi; i++) {
     nterms[i] = nterms_one;
+    delete[] k[i];
+    delete[] multiplicity[i];
+    delete[] shift[i];
+    delete[] cos_shift[i];
+    delete[] sin_shift[i];
     k[i] = new double [nterms_one];
     multiplicity[i] = new int [nterms_one];
     shift[i] = new double [nterms_one];
diff --git a/src/USER-MISC/dihedral_nharmonic.cpp b/src/USER-MISC/dihedral_nharmonic.cpp
index 03f235b166..e847766bc5 100644
--- a/src/USER-MISC/dihedral_nharmonic.cpp
+++ b/src/USER-MISC/dihedral_nharmonic.cpp
@@ -38,6 +38,7 @@ using namespace LAMMPS_NS;
 DihedralNHarmonic::DihedralNHarmonic(LAMMPS *lmp) : Dihedral(lmp)
 {
   writedata = 1;
+  a = nullptr;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -47,7 +48,7 @@ DihedralNHarmonic::~DihedralNHarmonic()
   if (allocated) {
     memory->destroy(setflag);
     for (int i = 1; i <= atom->ndihedraltypes; i++)
-      if (a[i]) delete [] a[i];
+      delete [] a[i];
     delete [] a;
     delete [] nterms;
   }
@@ -181,15 +182,14 @@ void DihedralNHarmonic::compute(int eflag, int vflag)
     // p = sum (i=1,n) a_i * c**(i-1)
     // pd = dp/dc
 
-    c_ = c;
-    p = this->a[type][0];
-    pd = this->a[type][1];
-    for (int i = 1; i < nterms[type]-1; i++) {
-      p += c_ * this->a[type][i];
-      pd += c_ * static_cast<double>(i+1) * this->a[type][i+1];
+    c_ = 1.0;
+    p = a[type][0];
+    pd = 0.0;
+    for (int i = 1; i < nterms[type]; i++) {
+      pd += c_ * i * a[type][i];
       c_ *= c;
+      p += c_ * a[type][i];
     }
-    p += c_ * this->a[type][nterms[type]-1];
 
     if (eflag) edihedral = p;
 
@@ -263,7 +263,7 @@ void DihedralNHarmonic::allocate()
 
   nterms = new int[n+1];
   a = new double *[n+1];
-  for (int i = 1; i <= n; i++) a[i] = 0;
+  for (int i = 1; i <= n; i++) a[i] = nullptr;
 
   memory->create(setflag,n+1,"dihedral:setflag");
   for (int i = 1; i <= n; i++) setflag[i] = 0;
@@ -275,7 +275,7 @@ void DihedralNHarmonic::allocate()
 
 void DihedralNHarmonic::coeff(int narg, char **arg)
 {
-  if (narg < 4 ) error->all(FLERR,"Incorrect args for dihedral coefficients");
+  if (narg < 3) error->all(FLERR,"Incorrect args for dihedral coefficients");
 
   int n = utils::inumeric(FLERR,arg[1],false,lmp);
   if (narg != n + 2)
@@ -288,6 +288,7 @@ void DihedralNHarmonic::coeff(int narg, char **arg)
 
   int count = 0;
   for (int i = ilo; i <= ihi; i++) {
+    delete[] a[i];
     a[i] = new double [n];
     nterms[i] = n;
     for (int j = 0; j < n; j++) {
diff --git a/src/USER-MISC/dihedral_table.cpp b/src/USER-MISC/dihedral_table.cpp
index 30e6192275..ffbc9aad31 100644
--- a/src/USER-MISC/dihedral_table.cpp
+++ b/src/USER-MISC/dihedral_table.cpp
@@ -464,7 +464,6 @@ DihedralTable::~DihedralTable()
 
   if (allocated) {
     memory->destroy(setflag);
-    //memory->destroy(phi0); <- equilibrium angles not supported
     memory->destroy(tabindex);
   }
 }
@@ -718,49 +717,18 @@ void DihedralTable::compute(int eflag, int vflag)
   }
 } // void DihedralTable::compute()
 
-
-
-
-
-
-
-// single() calculates the dihedral-angle energy of atoms i1, i2, i3, i4.
-double DihedralTable::single(int type, int i1, int i2, int i3, int i4)
-{
-  double vb12[g_dim];
-  double vb23[g_dim];
-  double vb34[g_dim];
-  double n123[g_dim];
-  double n234[g_dim];
-
-  double **x = atom->x;
-
-  double phi = Phi(x[i1], x[i2], x[i3], x[i4], domain,
-                   vb12, vb23, vb34, n123, n234);
-
-  double u=0.0;
-  u_lookup(type, phi, u); //Calculate the energy, and store it in "u"
-
-  return u;
-}
-
-
 /* ---------------------------------------------------------------------- */
 
-
-
 void DihedralTable::allocate()
 {
   allocated = 1;
   int n = atom->ndihedraltypes;
 
   memory->create(tabindex,n+1,"dihedral:tabindex");
-  //memory->create(phi0,n+1,"dihedral:phi0"); <-equilibrium angles not supported
   memory->create(setflag,n+1,"dihedral:setflag");
   for (int i = 1; i <= n; i++) setflag[i] = 0;
 }
 
-
 /* ----------------------------------------------------------------------
    global settings
 ------------------------------------------------------------------------- */
@@ -791,16 +759,13 @@ void DihedralTable::settings(int narg, char **arg)
   tables = nullptr;
 }
 
-
-
 /* ----------------------------------------------------------------------
    set coeffs for one type
 ------------------------------------------------------------------------- */
 
-
 void DihedralTable::coeff(int narg, char **arg)
 {
-  if (narg != 3) error->all(FLERR,"Illegal dihedral_coeff command");
+  if (narg != 3) error->all(FLERR,"Incorrect args for dihedral coefficients");
   if (!allocated) allocate();
 
   int ilo,ihi;
@@ -815,25 +780,22 @@ void DihedralTable::coeff(int narg, char **arg)
   if (me == 0) read_table(tb,arg[1],arg[2]);
   bcast_table(tb);
 
-
   // --- check the angle data for range errors ---
   // ---  and resolve issues with periodicity  ---
 
-  if (tb->ninput < 2) {
-    error->one(FLERR,fmt::format("Invalid dihedral table length ({}).",
-                                 arg[2]));
-  } else if ((tb->ninput == 2) && (tabstyle == SPLINE)) {
-    error->one(FLERR,fmt::format("Invalid dihedral spline table length. "
-                                 "(Try linear)\n ({}).",arg[2]));
-  }
+  if (tb->ninput < 2)
+    error->all(FLERR,fmt::format("Invalid dihedral table length: {}",arg[2]));
+  else if ((tb->ninput == 2) && (tabstyle == SPLINE))
+    error->all(FLERR,fmt::format("Invalid dihedral spline table length: {} "
+                                 "(Try linear)",arg[2]));
 
   // check for monotonicity
   for (int i=0; i < tb->ninput-1; i++) {
     if (tb->phifile[i] >= tb->phifile[i+1]) {
       auto err_msg = fmt::format("Dihedral table values are not increasing "
-                                 "({}, {}th entry)",arg[2],i+1);
+                                 "({}, entry {})",arg[2],i+1);
       if (i==0)
-        err_msg += std::string("\n(This is probably a mistake with your table format.)\n");
+        err_msg += "\n(This is probably a mistake with your table format.)\n";
       error->all(FLERR,err_msg);
     }
   }
@@ -971,15 +933,12 @@ void DihedralTable::coeff(int narg, char **arg)
   }
   ntables++;
 
-  if (count == 0)
-    error->all(FLERR,"Illegal dihedral_coeff command");
-
-} //DihedralTable::coeff()
-
+  if (count == 0) error->all(FLERR,"Incorrect args for dihedral coefficients");
+}
 
 /* ----------------------------------------------------------------------
-   proc 0 writes to restart file
- ------------------------------------------------------------------------- */
+   proc 0 writes out coeffs to restart file
+------------------------------------------------------------------------- */
 
 void DihedralTable::write_restart(FILE *fp)
 {
@@ -1065,7 +1024,6 @@ void DihedralTable::read_table(Table *tb, char *file, char *keyword)
     error->one(FLERR,"Did not find keyword in table file");
   }
 
-
   // read args on 2nd line of section
   // allocate table arrays for file values
 
@@ -1183,10 +1141,8 @@ void DihedralTable::spline_table(Table *tb)
       }
     } // for (int i=0; i<tb->ninput; i++)
 
-    if ((num_disagreements > tb->ninput/2) && (num_disagreements > 2)) {
-      std::string msg("Dihedral table has inconsistent forces and energies. (Try \"NOF\".)\n");
-      error->all(FLERR, msg);
-    }
+    if ((num_disagreements > tb->ninput/2) && (num_disagreements > 2))
+      error->all(FLERR,"Dihedral table has inconsistent forces and energies. (Try \"NOF\".)\n");
 
   } // check for consistency if (! tb->f_unspecified)
 
@@ -1281,7 +1237,6 @@ void DihedralTable::compute_table(Table *tb)
 
 void DihedralTable::param_extract(Table *tb, char *line)
 {
-  //tb->theta0 = 180.0; <- equilibrium angles not supported
   tb->ninput = 0;
   tb->f_unspecified = false; //default
   tb->use_degrees   = true;  //default
diff --git a/src/USER-MISC/dihedral_table.h b/src/USER-MISC/dihedral_table.h
index a8d1f8f8bb..9d5b03f5cc 100644
--- a/src/USER-MISC/dihedral_table.h
+++ b/src/USER-MISC/dihedral_table.h
@@ -25,7 +25,6 @@ DihedralStyle(table,DihedralTable)
 #define LMP_DIHEDRAL_TABLE_H
 #include "dihedral.h"
 
-
 namespace LAMMPS_NS {
 
 class DihedralTable : public Dihedral {
@@ -34,7 +33,7 @@ class DihedralTable : public Dihedral {
   virtual ~DihedralTable();
   virtual void compute(int, int);
   void settings(int, char **);
-  void coeff(int, char **);
+  virtual void coeff(int, char **);
   void write_restart(FILE *);
   void read_restart(FILE *);
   void write_restart_settings(FILE *);
@@ -43,13 +42,11 @@ class DihedralTable : public Dihedral {
 
  protected:
   int tabstyle,tablength;
-  // double *phi0;       <- equilibrium angles not supported
   std::string checkU_fname;
   std::string checkF_fname;
 
   struct Table {
     int ninput;
-    //double phi0;      <-equilibrium angles not supported
     int f_unspecified; // boolean (but MPI does not like type "bool")
     int use_degrees;   // boolean (but MPI does not like type "bool")
     double *phifile,*efile,*ffile;
@@ -62,7 +59,7 @@ class DihedralTable : public Dihedral {
   Table *tables;
   int *tabindex;
 
-  void allocate();
+  virtual void allocate();
   void null_table(Table *);
   void free_table(Table *);
   void read_table(Table *, char *, char *);
@@ -152,6 +149,5 @@ class DihedralTable : public Dihedral {
 
 } // namespace LAMMPS_NS
 
-
 #endif //#ifndef LMP_DIHEDRAL_TABLE_H
 #endif //#ifdef DIHEDRAL_CLASS ... #else
diff --git a/src/USER-MISC/dihedral_table_cut.cpp b/src/USER-MISC/dihedral_table_cut.cpp
index ed7b3ac0d6..02e6d3e5da 100644
--- a/src/USER-MISC/dihedral_table_cut.cpp
+++ b/src/USER-MISC/dihedral_table_cut.cpp
@@ -18,28 +18,23 @@
 
 #include "dihedral_table_cut.h"
 
-#include <cctype>
+#include "atom.h"
+#include "citeme.h"
+#include "comm.h"
+#include "error.h"
+#include "force.h"
+#include "math_const.h"
+#include "memory.h"
+#include "neighbor.h"
+#include "update.h"
+
 #include <cmath>
-
 #include <cstring>
-
 #include <fstream>  // IWYU pragma: keep
 #include <sstream>  // IWYU pragma: keep
 
-#include "atom.h"
-#include "neighbor.h"
-#include "update.h"
-#include "comm.h"
-#include "force.h"
-#include "citeme.h"
-#include "math_const.h"
-#include "memory.h"
-#include "error.h"
-
-
 using namespace LAMMPS_NS;
 using namespace MathConst;
-using namespace std;
 
 static const char cite_dihedral_tablecut[] =
   "dihedral_style  table/cut  command:\n\n"
@@ -89,272 +84,6 @@ enum { //GSL status return codes.
 };
 
 
-static int solve_cyc_tridiag( const double diag[], size_t d_stride,
-                              const double offdiag[], size_t o_stride,
-                              const double b[], size_t b_stride,
-                              double x[], size_t x_stride,
-                              size_t N, bool warn)
-{
-  int status = GSL_SUCCESS;
-  double * delta = (double *) malloc (N * sizeof (double));
-  double * gamma = (double *) malloc (N * sizeof (double));
-  double * alpha = (double *) malloc (N * sizeof (double));
-  double * c = (double *) malloc (N * sizeof (double));
-  double * z = (double *) malloc (N * sizeof (double));
-
-  if (delta == 0 || gamma == 0 || alpha == 0 || c == 0 || z == 0) {
-    if (warn)
-      fprintf(stderr,"Internal Cyclic Spline Error: failed to allocate working space\n");
-
-    if (delta) free(delta);
-    if (gamma) free(gamma);
-    if (alpha) free(alpha);
-    if (c) free(c);
-    if (z) free(z);
-    return GSL_ENOMEM;
-  }
-  else
-    {
-      size_t i, j;
-      double sum = 0.0;
-
-      /* factor */
-
-      if (N == 1)
-        {
-          x[0] = b[0] / diag[0];
-          free(delta);
-          free(gamma);
-          free(alpha);
-          free(c);
-          free(z);
-          return GSL_SUCCESS;
-        }
-
-      alpha[0] = diag[0];
-      gamma[0] = offdiag[0] / alpha[0];
-      delta[0] = offdiag[o_stride * (N-1)] / alpha[0];
-
-      if (alpha[0] == 0) {
-        status = GSL_EZERODIV;
-      }
-
-      for (i = 1; i < N - 2; i++)
-        {
-          alpha[i] = diag[d_stride * i] - offdiag[o_stride * (i-1)] * gamma[i - 1];
-          gamma[i] = offdiag[o_stride * i] / alpha[i];
-          delta[i] = -delta[i - 1] * offdiag[o_stride * (i-1)] / alpha[i];
-          if (alpha[i] == 0) {
-            status = GSL_EZERODIV;
-          }
-        }
-
-      for (i = 0; i < N - 2; i++)
-        {
-          sum += alpha[i] * delta[i] * delta[i];
-        }
-
-      alpha[N - 2] = diag[d_stride * (N - 2)] - offdiag[o_stride * (N - 3)] * gamma[N - 3];
-
-      gamma[N - 2] = (offdiag[o_stride * (N - 2)] - offdiag[o_stride * (N - 3)] * delta[N - 3]) / alpha[N - 2];
-
-      alpha[N - 1] = diag[d_stride * (N - 1)] - sum - alpha[(N - 2)] * gamma[N - 2] * gamma[N - 2];
-
-      /* update */
-      z[0] = b[0];
-      for (i = 1; i < N - 1; i++)
-        {
-          z[i] = b[b_stride * i] - z[i - 1] * gamma[i - 1];
-        }
-      sum = 0.0;
-      for (i = 0; i < N - 2; i++)
-        {
-          sum += delta[i] * z[i];
-        }
-      z[N - 1] = b[b_stride * (N - 1)] - sum - gamma[N - 2] * z[N - 2];
-      for (i = 0; i < N; i++)
-        {
-          c[i] = z[i] / alpha[i];
-        }
-
-      /* backsubstitution */
-      x[x_stride * (N - 1)] = c[N - 1];
-      x[x_stride * (N - 2)] = c[N - 2] - gamma[N - 2] * x[x_stride * (N - 1)];
-      if (N >= 3)
-        {
-          for (i = N - 3, j = 0; j <= N - 3; j++, i--)
-            {
-              x[x_stride * i] = c[i] - gamma[i] * x[x_stride * (i + 1)] - delta[i] * x[x_stride * (N - 1)];
-            }
-        }
-    }
-
-  free (z);
-  free (c);
-  free (alpha);
-  free (gamma);
-  free (delta);
-
-  if ((status == GSL_EZERODIV) && warn)
-      fprintf(stderr, "Internal Cyclic Spline Error: Matrix must be positive definite.\n");
-
-  return status;
-} //solve_cyc_tridiag()
-
-/* ----------------------------------------------------------------------
-   spline and splint routines modified from Numerical Recipes
-------------------------------------------------------------------------- */
-
-static int cyc_spline(double const *xa,
-                      double const *ya,
-                      int n,
-                      double period,
-                      double *y2a, bool warn)
-{
-
-  double *diag    = new double[n];
-  double *offdiag = new double[n];
-  double *rhs     = new double[n];
-  double xa_im1, xa_ip1;
-
-  // In the cyclic case, there are n equations with n unknows.
-  // The for loop sets up the equations we need to solve.
-  // Later we invoke the GSL tridiagonal matrix solver to solve them.
-
-  for (int i=0; i < n; i++) {
-
-    // I have to lookup xa[i+1] and xa[i-1].  This gets tricky because of
-    // periodic boundary conditions.  We handle that now.
-    int im1 = i-1;
-    if (im1<0) {
-      im1 += n;
-      xa_im1 = xa[im1] - period;
-    }
-    else
-      xa_im1 = xa[im1];
-
-    int ip1 = i+1;
-    if (ip1>=n) {
-      ip1 -= n;
-      xa_ip1 = xa[ip1] + period;
-    }
-    else
-      xa_ip1 = xa[ip1];
-
-    // Recall that we want to find the y2a[] parameters (there are n of them).
-    // To solve for them, we have a linear equation with n unknowns
-    // (in the cyclic case that is).  For details, the non-cyclic case is
-    // explained in equation 3.3.7 in Numerical Recipes in C, p. 115.
-    diag[i]    = (xa_ip1 - xa_im1) / 3.0;
-    offdiag[i] = (xa_ip1 - xa[i]) / 6.0;
-    rhs[i]     = ((ya[ip1] - ya[i]) / (xa_ip1 - xa[i])) -
-                 ((ya[i] - ya[im1]) / (xa[i] - xa_im1));
-  }
-
-  // Because this matrix is tridiagonal (and cyclic), we can use the following
-  // cheap method to invert it.
-  if (solve_cyc_tridiag(diag, 1,
-                    offdiag, 1,
-                    rhs, 1,
-                    y2a, 1,
-                    n, warn) != GSL_SUCCESS) {
-    if (warn)
-      fprintf(stderr,"Error in inverting matrix for splines.\n");
-
-    delete [] diag;
-    delete [] offdiag;
-    delete [] rhs;
-    return 1;
-  }
-  delete [] diag;
-  delete [] offdiag;
-  delete [] rhs;
-  return 0;
-} // cyc_spline()
-
-/* ---------------------------------------------------------------------- */
-
-// cyc_splint(): Evaluates a spline at position x, with n control
-//           points located at xa[], ya[], and with parameters y2a[]
-//           The xa[] must be monotonically increasing and their
-//           range should not exceed period (ie xa[n-1] < xa[0] + period).
-//           x must lie in the range:  [(xa[n-1]-period), (xa[0]+period)]
-//           "period" is typically 2*PI.
-static double cyc_splint(double const *xa,
-                         double const *ya,
-                         double const *y2a,
-                         int n,
-                         double period,
-                         double x)
-{
-  int klo = -1;
-  int khi = n;
-  int k;
-  double xlo = xa[n-1] - period;
-  double xhi = xa[0] + period;
-  while (khi-klo > 1) {
-    k = (khi+klo) >> 1; //(k=(khi+klo)/2)
-    if (xa[k] > x) {
-      khi = k;
-      xhi = xa[k];
-    }
-    else {
-      klo = k;
-      xlo = xa[k];
-    }
-  }
-
-  if (khi == n) khi = 0;
-  if (klo ==-1) klo = n-1;
-
-  double h = xhi-xlo;
-  double a = (xhi-x) / h;
-  double b = (x-xlo) / h;
-  double y = a*ya[klo] + b*ya[khi] +
-    ((a*a*a-a)*y2a[klo] + (b*b*b-b)*y2a[khi]) * (h*h)/6.0;
-
-  return y;
-
-} // cyc_splint()
-
-
-static double cyc_lin(double const *xa,
-                      double const *ya,
-                      int n,
-                      double period,
-                      double x)
-{
-  int klo = -1;
-  int khi = n;
-  int k;
-  double xlo = xa[n-1] - period;
-  double xhi = xa[0] + period;
-  while (khi-klo > 1) {
-    k = (khi+klo) >> 1; //(k=(khi+klo)/2)
-    if (xa[k] > x) {
-      khi = k;
-      xhi = xa[k];
-    }
-    else {
-      klo = k;
-      xlo = xa[k];
-    }
-  }
-
-  if (khi == n) khi = 0;
-  if (klo ==-1) klo = n-1;
-
-  double h = xhi-xlo;
-  double a = (xhi-x) / h;
-  double b = (x-xlo) / h;
-  double y = a*ya[klo] + b*ya[khi];
-
-  return y;
-
-} // cyc_lin()
-
-
-
 
 // cyc_splintD(): Evaluate the deriviative of a cyclic spline at position x,
 //           with n control points at xa[], ya[], with parameters y2a[].
@@ -405,35 +134,21 @@ static double cyc_splintD(double const *xa,
 
 } // cyc_splintD()
 
-
 /* ---------------------------------------------------------------------- */
 
-DihedralTableCut::DihedralTableCut(LAMMPS *lmp) : Dihedral(lmp)
+DihedralTableCut::DihedralTableCut(LAMMPS *lmp) : DihedralTable(lmp)
 {
   if (lmp->citeme) lmp->citeme->add(cite_dihedral_tablecut);
-  ntables = 0;
-  tables = nullptr;
-  checkU_fname = checkF_fname = nullptr;
+  aat_k = aat_theta0_1 = aat_theta0_2 = nullptr;
 }
 
 /* ---------------------------------------------------------------------- */
 
 DihedralTableCut::~DihedralTableCut()
 {
-  if (allocated) {
-    memory->destroy(aat_k);
-    memory->destroy(aat_theta0_1);
-    memory->destroy(aat_theta0_2);
-
-    for (int m = 0; m < ntables; m++) free_table(&tables[m]);
-    memory->sfree(tables);
-    memory->sfree(checkU_fname);
-    memory->sfree(checkF_fname);
-
-    memory->destroy(setflag);
-    memory->destroy(tabindex);
-
-  }
+  memory->destroy(aat_k);
+  memory->destroy(aat_theta0_1);
+  memory->destroy(aat_theta0_2);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -702,7 +417,7 @@ void DihedralTableCut::compute(int eflag, int vflag)
 
       for (i = 0; i < 4; i++)
         for (j = 0; j < 3; j++)
-          fabcd[i][j] -=  - gt*gtt*fpphi*dphidr[i][j]
+          fabcd[i][j] -=  gt*gtt*fpphi*dphidr[i][j]
             - gt*gptt*fphi*dthetadr[1][i][j] + gpt*gtt*fphi*dthetadr[0][i][j];
 
     // apply force to each of 4 atoms
@@ -751,35 +466,7 @@ void DihedralTableCut::allocate()
 
   memory->create(tabindex,n+1,"dihedral:tabindex");
   memory->create(setflag,n+1,"dihedral:setflag");
-
-  for (int i = 1; i <= n; i++)
-    setflag[i] = 0;
-}
-
-void DihedralTableCut::settings(int narg, char **arg)
-{
-  if (narg != 2) error->all(FLERR,"Illegal dihedral_style command");
-
-  if (strcmp(arg[0],"linear") == 0) tabstyle = LINEAR;
-  else if (strcmp(arg[0],"spline") == 0) tabstyle = SPLINE;
-  else error->all(FLERR,"Unknown table style in dihedral style table_cut");
-
-  tablength = utils::inumeric(FLERR,arg[1],false,lmp);
-  if (tablength < 3)
-    error->all(FLERR,"Illegal number of dihedral table entries");
-  // delete old tables, since cannot just change settings
-
-  for (int m = 0; m < ntables; m++) free_table(&tables[m]);
-  memory->sfree(tables);
-
-  if (allocated) {
-    memory->destroy(setflag);
-    memory->destroy(tabindex);
-  }
-  allocated = 0;
-
-  ntables = 0;
-  tables = nullptr;
+  for (int i = 1; i <= n; i++) setflag[i] = 0;
 }
 
 /* ----------------------------------------------------------------------
@@ -790,9 +477,9 @@ void DihedralTableCut::settings(int narg, char **arg)
 
 void DihedralTableCut::coeff(int narg, char **arg)
 {
-
   if (narg != 7) error->all(FLERR,"Incorrect args for dihedral coefficients");
   if (!allocated) allocate();
+
   int ilo,ihi;
   utils::bounds(FLERR,arg[0],1,atom->ndihedraltypes,ilo,ihi,error);
 
@@ -820,29 +507,19 @@ void DihedralTableCut::coeff(int narg, char **arg)
   // --- check the angle data for range errors ---
   // ---  and resolve issues with periodicity  ---
 
-  if (tb->ninput < 2) {
-    string err_msg;
-    err_msg = string("Invalid dihedral table length (")
-      + string(arg[5]) + string(").");
-    error->one(FLERR,err_msg);
-  }
-  else if ((tb->ninput == 2) && (tabstyle == SPLINE)) {
-    string err_msg;
-    err_msg = string("Invalid dihedral spline table length. (Try linear)\n (")
-      + string(arg[5]) + string(").");
-    error->one(FLERR,err_msg);
-  }
+  if (tb->ninput < 2)
+    error->all(FLERR,fmt::format("Invalid dihedral table length: {}",arg[5]));
+  else if ((tb->ninput == 2) && (tabstyle == SPLINE))
+    error->all(FLERR,fmt::format("Invalid dihedral spline table length: {} "
+                                 "(Try linear)",arg[5]));
 
   // check for monotonicity
   for (int i=0; i < tb->ninput-1; i++) {
     if (tb->phifile[i] >= tb->phifile[i+1]) {
-      stringstream i_str;
-      i_str << i+1;
-      string err_msg =
-        string("Dihedral table values are not increasing (") +
-        string(arg[5]) + string(", ")+i_str.str()+string("th entry)");
+      auto err_msg =fmt::format("Dihedral table values are not increasing "
+                                "({}, entry {})",arg[5],i+1);
       if (i==0)
-        err_msg += string("\n(This is probably a mistake with your table format.)\n");
+        err_msg += "\n(This is probably a mistake with your table format.)\n";
       error->all(FLERR,err_msg);
     }
   }
@@ -851,20 +528,13 @@ void DihedralTableCut::coeff(int narg, char **arg)
   double philo = tb->phifile[0];
   double phihi = tb->phifile[tb->ninput-1];
   if (tb->use_degrees) {
-    if ((phihi - philo) >= 360) {
-      string err_msg;
-      err_msg = string("Dihedral table angle range must be < 360 degrees (")
-        +string(arg[5]) + string(").");
-      error->all(FLERR,err_msg);
-    }
-  }
-  else {
-    if ((phihi - philo) >= MY_2PI) {
-      string err_msg;
-      err_msg = string("Dihedral table angle range must be < 2*PI radians (")
-        + string(arg[5]) + string(").");
-      error->all(FLERR,err_msg);
-    }
+    if ((phihi - philo) >= 360)
+      error->all(FLERR,fmt::format("Dihedral table angle range must be < 360 "
+                                   "degrees ({})",arg[5]));
+  } else {
+    if ((phihi - philo) >= MY_2PI)
+      error->all(FLERR,fmt::format("Dihedral table angle range must be < 2*PI "
+                                   "radians ({})",arg[5]));
   }
 
   // convert phi from degrees to radians
@@ -932,10 +602,9 @@ void DihedralTableCut::coeff(int narg, char **arg)
   // Optional: allow the user to print out the interpolated spline tables
 
   if (me == 0) {
-    if (checkU_fname && (strlen(checkU_fname) != 0))
-    {
-      ofstream checkU_file;
-      checkU_file.open(checkU_fname, ios::out);
+    if (!checkU_fname.empty()) {
+      std::ofstream checkU_file;
+      checkU_file.open(checkU_fname, std::ios::out);
       for (int i=0; i < tablength; i++) {
         double phi = i*MY_2PI/tablength;
         double u = tb->e[i];
@@ -945,12 +614,10 @@ void DihedralTableCut::coeff(int narg, char **arg)
       }
       checkU_file.close();
     }
-    if (checkF_fname && (strlen(checkF_fname) != 0))
-    {
-      ofstream checkF_file;
-      checkF_file.open(checkF_fname, ios::out);
-      for (int i=0; i < tablength; i++)
-      {
+    if (!checkF_fname.empty()) {
+      std::ofstream checkF_file;
+      checkF_file.open(checkF_fname, std::ios::out);
+      for (int i=0; i < tablength; i++) {
         double phi = i*MY_2PI/tablength;
         double f;
         if ((tabstyle == SPLINE) && (tb->f_unspecified)) {
@@ -992,429 +659,3 @@ void DihedralTableCut::coeff(int narg, char **arg)
 
   if (count == 0) error->all(FLERR,"Incorrect args for dihedral coefficients");
 }
-
-/* ----------------------------------------------------------------------
-   proc 0 writes out coeffs to restart file
-------------------------------------------------------------------------- */
-
-void DihedralTableCut::write_restart(FILE *fp)
-{
-  write_restart_settings(fp);
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 reads coeffs from restart file, bcasts them
-------------------------------------------------------------------------- */
-
-void DihedralTableCut::read_restart(FILE *fp)
-{
-  read_restart_settings(fp);
-  allocate();
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 writes out coeffs to restart file
-------------------------------------------------------------------------- */
-
-void DihedralTableCut::write_restart_settings(FILE *fp)
-{
-  fwrite(&tabstyle,sizeof(int),1,fp);
-  fwrite(&tablength,sizeof(int),1,fp);
-}
-
-/* ----------------------------------------------------------------------
-   proc 0 reads coeffs from restart file, bcasts them
-------------------------------------------------------------------------- */
-
-void DihedralTableCut::read_restart_settings(FILE *fp)
-{
-  if (comm->me == 0) {
-    utils::sfread(FLERR,&tabstyle,sizeof(int),1,fp,nullptr,error);
-    utils::sfread(FLERR,&tablength,sizeof(int),1,fp,nullptr,error);
-  }
-
-  MPI_Bcast(&tabstyle,1,MPI_INT,0,world);
-  MPI_Bcast(&tablength,1,MPI_INT,0,world);
-}
-
-/* ---------------------------------------------------------------------- */
-
-void DihedralTableCut::null_table(Table *tb)
-{
-  tb->phifile = tb->efile = tb->ffile = nullptr;
-  tb->e2file = tb->f2file = nullptr;
-  tb->phi = tb->e = tb->de = nullptr;
-  tb->f = tb->df = tb->e2 = tb->f2 = nullptr;
-}
-
-/* ---------------------------------------------------------------------- */
-
-void DihedralTableCut::free_table(Table *tb)
-{
-  memory->destroy(tb->phifile);
-  memory->destroy(tb->efile);
-  memory->destroy(tb->ffile);
-  memory->destroy(tb->e2file);
-  memory->destroy(tb->f2file);
-
-  memory->destroy(tb->phi);
-  memory->destroy(tb->e);
-  memory->destroy(tb->de);
-  memory->destroy(tb->f);
-  memory->destroy(tb->df);
-  memory->destroy(tb->e2);
-  memory->destroy(tb->f2);
-}
-
-/* ----------------------------------------------------------------------
-   read table file, only called by proc 0
-------------------------------------------------------------------------- */
-
-static const int MAXLINE=2048;
-
-void DihedralTableCut::read_table(Table *tb, char *file, char *keyword)
-{
-  char line[MAXLINE];
-
-  // open file
-
-  FILE *fp = utils::open_potential(file,lmp,nullptr);
-  if (fp == nullptr) {
-    string err_msg = string("Cannot open file ") + string(file);
-    error->one(FLERR,err_msg);
-  }
-
-  // loop until section found with matching keyword
-
-  while (1) {
-    if (fgets(line,MAXLINE,fp) == nullptr) {
-      string err_msg=string("Did not find keyword \"")
-        +string(keyword)+string("\" in dihedral table file.");
-      error->one(FLERR, err_msg);
-    }
-    if (strspn(line," \t\n\r") == strlen(line)) continue;  // blank line
-    if (line[0] == '#') continue;                          // comment
-    char *word = strtok(line," \t\n\r");
-    if (strcmp(word,keyword) == 0) break;           // matching keyword
-    utils::sfgets(FLERR,line,MAXLINE,fp,file,error);                         // no match, skip section
-    param_extract(tb,line);
-    utils::sfgets(FLERR,line,MAXLINE,fp,file,error);
-    for (int i = 0; i < tb->ninput; i++)
-      utils::sfgets(FLERR,line,MAXLINE,fp,file,error);
-  }
-
-  // read args on 2nd line of section
-  // allocate table arrays for file values
-
-  utils::sfgets(FLERR,line,MAXLINE,fp,file,error);
-  param_extract(tb,line);
-  memory->create(tb->phifile,tb->ninput,"dihedral:phifile");
-  memory->create(tb->efile,tb->ninput,"dihedral:efile");
-  memory->create(tb->ffile,tb->ninput,"dihedral:ffile");
-
-  // read a,e,f table values from file
-
-  int itmp;
-  for (int i = 0; i < tb->ninput; i++) {
-    // Read the next line.  Make sure the file is long enough.
-    utils::sfgets(FLERR,line,MAXLINE,fp,file,error);
-
-    // Skip blank lines and delete text following a '#' character
-    char *pe = strchr(line, '#');
-    if (pe != nullptr) *pe = '\0'; //terminate string at '#' character
-    char *pc = line;
-    while ((*pc != '\0') && isspace(*pc))
-      pc++;
-    if (*pc != '\0') { //If line is not a blank line
-      stringstream line_ss(line);
-      if (tb->f_unspecified) {
-        line_ss >> itmp;
-        line_ss >> tb->phifile[i];
-        line_ss >> tb->efile[i];
-      } else {
-        line_ss >> itmp;
-        line_ss >> tb->phifile[i];
-        line_ss >> tb->efile[i];
-        line_ss >> tb->ffile[i];
-      }
-      if (! line_ss) {
-        stringstream err_msg;
-        err_msg << "Read error in table "<< keyword<<", near line "<<i+1<<"\n"
-                << "   (Check to make sure the number of columns is correct.)";
-        if ((! tb->f_unspecified) && (i==0))
-          err_msg << "\n   (This sometimes occurs if users forget to specify the \"NOF\" option.)\n";
-        error->one(FLERR, err_msg.str().c_str());
-      }
-    } else //if it is a blank line, then skip it.
-      i--;
-  } //for (int i = 0; (i < tb->ninput) && fp; i++) {
-
-  fclose(fp);
-}
-
-/* ----------------------------------------------------------------------
-   build spline representation of e,f over entire range of read-in table
-   this function sets these values in e2file,f2file.
-   I also perform a crude check for force & energy consistency.
-------------------------------------------------------------------------- */
-
-void DihedralTableCut::spline_table(Table *tb)
-{
-  memory->create(tb->e2file,tb->ninput,"dihedral:e2file");
-  memory->create(tb->f2file,tb->ninput,"dihedral:f2file");
-
-  if (cyc_spline(tb->phifile, tb->efile, tb->ninput,
-                 MY_2PI,tb->e2file,comm->me == 0))
-    error->one(FLERR,"Error computing dihedral spline tables");
-
-  if (! tb->f_unspecified) {
-    if (cyc_spline(tb->phifile, tb->ffile, tb->ninput,
-                   MY_2PI, tb->f2file, comm->me == 0))
-      error->one(FLERR,"Error computing dihedral spline tables");
-  }
-
-  // CHECK to help make sure the user calculated forces in a way
-  // which is grossly numerically consistent with the energy table.
-  if (! tb->f_unspecified) {
-    int num_disagreements = 0;
-    for (int i=0; i<tb->ninput; i++) {
-
-      // Calculate what the force should be at the control points
-      // by using linear interpolation of the derivatives of the energy:
-
-      double phi_i = tb->phifile[i];
-
-      // First deal with periodicity
-      double phi_im1, phi_ip1;
-      int im1 = i-1;
-      if (im1 < 0) {
-        im1 += tb->ninput;
-        phi_im1 = tb->phifile[im1] - MY_2PI;
-      }
-      else
-        phi_im1 = tb->phifile[im1];
-      int ip1 = i+1;
-      if (ip1 >= tb->ninput) {
-        ip1 -= tb->ninput;
-        phi_ip1 = tb->phifile[ip1] + MY_2PI;
-      }
-      else
-        phi_ip1 = tb->phifile[ip1];
-
-      // Now calculate the midpoints above and below phi_i = tb->phifile[i]
-      double phi_lo= 0.5*(phi_im1 + phi_i); //midpoint between phi_im1 and phi_i
-      double phi_hi= 0.5*(phi_i + phi_ip1); //midpoint between phi_i and phi_ip1
-
-      // Use a linear approximation to the derivative at these two midpoints
-      double dU_dphi_lo =
-        (tb->efile[i] - tb->efile[im1])
-        /
-        (phi_i - phi_im1);
-      double dU_dphi_hi =
-        (tb->efile[ip1] - tb->efile[i])
-        /
-        (phi_ip1 - phi_i);
-
-      // Now calculate the derivative at position
-      // phi_i (=tb->phifile[i]) using linear interpolation
-
-      double a = (phi_i - phi_lo) / (phi_hi - phi_lo);
-      double b = (phi_hi - phi_i) / (phi_hi - phi_lo);
-      double dU_dphi = a*dU_dphi_lo  +  b*dU_dphi_hi;
-      double f = -dU_dphi;
-      // Alternately, we could use spline interpolation instead:
-      // double f = - splintD(tb->phifile, tb->efile, tb->e2file,
-      //                      tb->ninput, MY_2PI, tb->phifile[i]);
-      // This is the way I originally did it, but I trust
-      // the ugly simple linear way above better.
-      // Recall this entire block of code doess not calculate
-      // anything important.  It does not have to be perfect.
-      // We are only checking for stupid user errors here.
-
-      if ((f != 0.0) &&
-          (tb->ffile[i] != 0.0) &&
-          ((f/tb->ffile[i] < 0.5) || (f/tb->ffile[i] > 2.0))) {
-        num_disagreements++;
-      }
-    } // for (int i=0; i<tb->ninput; i++)
-
-    if ((num_disagreements > tb->ninput/2) && (num_disagreements > 2)) {
-      string msg("Dihedral table has inconsistent forces and energies. (Try \"NOF\".)\n");
-      error->all(FLERR,msg.c_str());
-    }
-
-  } // check for consistency if (! tb->f_unspecified)
-
-} // DihedralTable::spline_table()
-
-
-/* ----------------------------------------------------------------------
-   compute a,e,f vectors from splined values
-------------------------------------------------------------------------- */
-
-void DihedralTableCut::compute_table(Table *tb)
-{
-  //delta = table spacing in dihedral angle for tablength (cyclic) bins
-  tb->delta = MY_2PI / tablength;
-  tb->invdelta = 1.0/tb->delta;
-  tb->deltasq6 = tb->delta*tb->delta / 6.0;
-
-  // N evenly spaced bins in dihedral angle from 0 to 2*PI
-  // phi,e,f = value at lower edge of bin
-  // de,df values = delta values of e,f (cyclic, in this case)
-  // phi,e,f,de,df are arrays containing "tablength" number of entries
-
-  memory->create(tb->phi,tablength,"dihedral:phi");
-  memory->create(tb->e,tablength,"dihedral:e");
-  memory->create(tb->de,tablength,"dihedral:de");
-  memory->create(tb->f,tablength,"dihedral:f");
-  memory->create(tb->df,tablength,"dihedral:df");
-  memory->create(tb->e2,tablength,"dihedral:e2");
-  memory->create(tb->f2,tablength,"dihedral:f2");
-
-  if (tabstyle == SPLINE) {
-    // Use cubic spline interpolation to calculate the entries in the
-    // internal table. (This is true regardless...even if tabstyle!=SPLINE.)
-    for (int i = 0; i < tablength; i++) {
-      double phi = i*tb->delta;
-      tb->phi[i] = phi;
-      tb->e[i]= cyc_splint(tb->phifile,tb->efile,tb->e2file,tb->ninput,MY_2PI,phi);
-      if (! tb->f_unspecified)
-        tb->f[i] = cyc_splint(tb->phifile,tb->ffile,tb->f2file,tb->ninput,MY_2PI,phi);
-    }
-  } // if (tabstyle == SPLINE)
-  else if (tabstyle == LINEAR) {
-    if (! tb->f_unspecified) {
-      for (int i = 0; i < tablength; i++) {
-        double phi = i*tb->delta;
-        tb->phi[i] = phi;
-        tb->e[i]= cyc_lin(tb->phifile,tb->efile,tb->ninput,MY_2PI,phi);
-        tb->f[i]= cyc_lin(tb->phifile,tb->ffile,tb->ninput,MY_2PI,phi);
-      }
-    }
-    else {
-      for (int i = 0; i < tablength; i++) {
-        double phi = i*tb->delta;
-        tb->phi[i] = phi;
-        tb->e[i]= cyc_lin(tb->phifile,tb->efile,tb->ninput,MY_2PI,phi);
-      }
-      // In the linear case, if the user did not specify the forces, then we
-      // must generate the "f" array. Do this using linear interpolation
-      // of the e array (which itself was generated above)
-      for (int i = 0; i < tablength; i++) {
-        int im1 = i-1; if (im1 < 0) im1 += tablength;
-        int ip1 = i+1; if (ip1 >= tablength) ip1 -= tablength;
-        double dedx = (tb->e[ip1] - tb->e[im1]) / (2.0 * tb->delta);
-        // (This is the average of the linear slopes on either side of the node.
-        //  Note that the nodes in the internal table are evenly spaced.)
-        tb->f[i] = -dedx;
-      }
-    }
-
-
-    // Fill the linear interpolation tables (de, df)
-    for (int i = 0; i < tablength; i++) {
-      int ip1 = i+1; if (ip1 >= tablength) ip1 -= tablength;
-      tb->de[i] = tb->e[ip1] - tb->e[i];
-      tb->df[i] = tb->f[ip1] - tb->f[i];
-    }
-  } // else if (tabstyle == LINEAR)
-
-
-
-  cyc_spline(tb->phi, tb->e, tablength, MY_2PI, tb->e2, comm->me == 0);
-  if (! tb->f_unspecified)
-    cyc_spline(tb->phi, tb->f, tablength, MY_2PI, tb->f2, comm->me == 0);
-}
-
-
-/* ----------------------------------------------------------------------
-   extract attributes from parameter line in table section
-   format of line: N value NOF DEGREES RADIANS
-   N is required, other params are optional
-------------------------------------------------------------------------- */
-
-void DihedralTableCut::param_extract(Table *tb, char *line)
-{
-  //tb->theta0 = 180.0; <- equilibrium angles not supported
-  tb->ninput = 0;
-  tb->f_unspecified = false; //default
-  tb->use_degrees   = true;  //default
-
-  char *word = strtok(line," \t\n\r\f");
-  while (word) {
-    if (strcmp(word,"N") == 0) {
-      word = strtok(nullptr," \t\n\r\f");
-      tb->ninput = atoi(word);
-    }
-    else if (strcmp(word,"NOF") == 0) {
-      tb->f_unspecified = true;
-    }
-    else if ((strcmp(word,"DEGREES") == 0) || (strcmp(word,"degrees") == 0)) {
-      tb->use_degrees = true;
-    }
-    else if ((strcmp(word,"RADIANS") == 0) || (strcmp(word,"radians") == 0)) {
-      tb->use_degrees = false;
-    }
-    else if (strcmp(word,"CHECKU") == 0) {
-      word = strtok(nullptr," \t\n\r\f");
-      memory->sfree(checkU_fname);
-      memory->create(checkU_fname,strlen(word)+1,"dihedral_table:checkU");
-      strcpy(checkU_fname, word);
-    }
-    else if (strcmp(word,"CHECKF") == 0) {
-      word = strtok(nullptr," \t\n\r\f");
-      memory->sfree(checkF_fname);
-      memory->create(checkF_fname,strlen(word)+1,"dihedral_table:checkF");
-      strcpy(checkF_fname, word);
-    }
-    // COMMENTING OUT:  equilibrium angles are not supported
-    //else if (strcmp(word,"EQ") == 0) {
-    //  word = strtok(nullptr," \t\n\r\f");
-    //  tb->theta0 = atof(word);
-    //}
-    else {
-      string err_msg("Invalid keyword in dihedral angle table parameters");
-      err_msg += string(" (") + string(word) + string(")");
-      error->one(FLERR, err_msg);
-    }
-    word = strtok(nullptr," \t\n\r\f");
-  }
-
-  if (tb->ninput == 0)
-    error->one(FLERR,"Dihedral table parameters did not set N");
-
-} // DihedralTable::param_extract()
-
-
-/* ----------------------------------------------------------------------
-   broadcast read-in table info from proc 0 to other procs
-   this function communicates these values in Table:
-     ninput,phifile,efile,ffile,
-     f_unspecified,use_degrees
-------------------------------------------------------------------------- */
-
-void DihedralTableCut::bcast_table(Table *tb)
-{
-  MPI_Bcast(&tb->ninput,1,MPI_INT,0,world);
-
-  int me;
-  MPI_Comm_rank(world,&me);
-  if (me > 0) {
-    memory->create(tb->phifile,tb->ninput,"dihedral:phifile");
-    memory->create(tb->efile,tb->ninput,"dihedral:efile");
-    memory->create(tb->ffile,tb->ninput,"dihedral:ffile");
-  }
-
-  MPI_Bcast(tb->phifile,tb->ninput,MPI_DOUBLE,0,world);
-  MPI_Bcast(tb->efile,tb->ninput,MPI_DOUBLE,0,world);
-  MPI_Bcast(tb->ffile,tb->ninput,MPI_DOUBLE,0,world);
-
-  MPI_Bcast(&tb->f_unspecified,1,MPI_INT,0,world);
-  MPI_Bcast(&tb->use_degrees,1,MPI_INT,0,world);
-
-  // COMMENTING OUT:  equilibrium angles are not supported
-  //MPI_Bcast(&tb->theta0,1,MPI_DOUBLE,0,world);
-}
-
-
diff --git a/src/USER-MISC/dihedral_table_cut.h b/src/USER-MISC/dihedral_table_cut.h
index b07e925f08..b956069e14 100644
--- a/src/USER-MISC/dihedral_table_cut.h
+++ b/src/USER-MISC/dihedral_table_cut.h
@@ -20,131 +20,21 @@ DihedralStyle(table/cut,DihedralTableCut)
 #ifndef LMP_DIHEDRAL_TABLE_CUT_H
 #define LMP_DIHEDRAL_TABLE_CUT_H
 
-#include "dihedral.h"
+#include "dihedral_table.h"
 
 namespace LAMMPS_NS {
 
-class DihedralTableCut : public Dihedral {
+class DihedralTableCut : public DihedralTable {
  public:
   DihedralTableCut(class LAMMPS *);
   virtual ~DihedralTableCut();
   virtual void compute(int, int);
-  void settings(int, char **);
-  void coeff(int, char **);
-  void write_restart(FILE *);
-  void read_restart(FILE *);
-  void write_restart_settings(FILE *);
-  void read_restart_settings(FILE *);
+  virtual void coeff(int, char **);
 
  protected:
   double *aat_k,*aat_theta0_1,*aat_theta0_2;
 
-  void allocate();
-
-  int tabstyle,tablength;
-  char *checkU_fname;
-  char *checkF_fname;
-
-  struct Table {
-    int ninput;
-    int f_unspecified; // boolean (but MPI does not like type "bool")
-    int use_degrees;   // boolean (but MPI does not like type "bool")
-    double *phifile,*efile,*ffile;
-    double *e2file,*f2file;
-    double delta,invdelta,deltasq6;
-    double *phi,*e,*de,*f,*df,*e2,*f2;
-  };
-
-  int ntables;
-  Table *tables;
-  int *tabindex;
-
-  void null_table(Table *);
-  void free_table(Table *);
-  void read_table(Table *, char *, char *);
-  void bcast_table(Table *);
-  void spline_table(Table *);
-  void compute_table(Table *);
-
-  void param_extract(Table *, char *);
-
-  // --------------------------------------------
-  // ------------ inline functions --------------
-  // --------------------------------------------
-
-  // -----------------------------------------------------------
-  //   uf_lookup()
-  //   quickly calculate the potential u and force f at angle x,
-  //   using the internal tables tb->e and tb->f (evenly spaced)
-  // -----------------------------------------------------------
-  enum{LINEAR,SPLINE};
-
-  inline void uf_lookup(int type, double x, double &u, double &f)
-  {
-    Table *tb = &tables[tabindex[type]];
-    double x_over_delta = x*tb->invdelta;
-    int i = static_cast<int> (x_over_delta);
-    double a;
-    double b = x_over_delta - i;
-    // Apply periodic boundary conditions to indices i and i+1
-    if (i >= tablength) i -= tablength;
-    int ip1 = i+1; if (ip1 >= tablength) ip1 -= tablength;
-
-    switch(tabstyle) {
-      case LINEAR:
-        u = tb->e[i] + b * tb->de[i];
-        f = -(tb->f[i] + b * tb->df[i]); //<--works even if tb->f_unspecified==true
-        break;
-      case SPLINE:
-        a = 1.0 - b;
-        u = a * tb->e[i] + b * tb->e[ip1] +
-          ((a*a*a-a)*tb->e2[i] + (b*b*b-b)*tb->e2[ip1]) *
-          tb->deltasq6;
-        if (tb->f_unspecified)
-          //Formula below taken from equation3.3.5 of "numerical recipes in c"
-          //"f"=-derivative of e with respect to x (or "phi" in this case)
-          f = -((tb->e[i]-tb->e[ip1])*tb->invdelta +
-            ((3.0*a*a-1.0)*tb->e2[i]+(1.0-3.0*b*b)*tb->e2[ip1])*tb->delta/6.0);
-        else
-          f = -(a * tb->f[i] + b * tb->f[ip1] +
-            ((a*a*a-a)*tb->f2[i] + (b*b*b-b)*tb->f2[ip1]) *
-            tb->deltasq6);
-        break;
-    } // switch(tabstyle)
-  } // uf_lookup()
-
-
-  // ----------------------------------------------------------
-  //    u_lookup()
-  //  quickly calculate the potential u at angle x using tb->e
-  //-----------------------------------------------------------
-
-  inline void u_lookup(int type, double x, double &u)
-  {
-    Table *tb = &tables[tabindex[type]];
-    int N = tablength;
-
-    //  i = static_cast<int> ((x - tb->lo) * tb->invdelta); <-general version
-    double x_over_delta = x*tb->invdelta;
-    int    i = static_cast<int> (x_over_delta);
-    double b = x_over_delta - i;
-
-    // Apply periodic boundary conditions to indices i and i+1
-    if (i >= N) i -= N;
-    int ip1 = i+1; if (ip1 >= N) ip1 -= N;
-
-    if (tabstyle == LINEAR) {
-      u = tb->e[i] + b * tb->de[i];
-    }
-    else if (tabstyle == SPLINE) {
-      double a = 1.0 - b;
-      u = a * tb->e[i] + b * tb->e[ip1] +
-        ((a*a*a-a)*tb->e2[i] + (b*b*b-b)*tb->e2[ip1]) *
-        tb->deltasq6;
-    }
-  } // u_lookup()
-
-
+  virtual void allocate();
 };
 
 }
diff --git a/src/USER-MISC/fix_addtorque.cpp b/src/USER-MISC/fix_addtorque.cpp
index b19f51a10b..59f2560e0b 100644
--- a/src/USER-MISC/fix_addtorque.cpp
+++ b/src/USER-MISC/fix_addtorque.cpp
@@ -130,7 +130,7 @@ void FixAddTorque::init()
     varflag = EQUAL;
   else varflag = CONSTANT;
 
-  if (strstr(update->integrate_style,"respa")) {
+  if (utils::strmatch(update->integrate_style,"^respa")) {
     ilevel_respa = ((Respa *) update->integrate)->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
@@ -140,7 +140,7 @@ void FixAddTorque::init()
 
 void FixAddTorque::setup(int vflag)
 {
-  if (strcmp(update->integrate_style,"verlet") == 0)
+  if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
     ((Respa *) update->integrate)->copy_flevel_f(ilevel_respa);
diff --git a/src/USER-MISC/fix_electron_stopping_fit.cpp b/src/USER-MISC/fix_electron_stopping_fit.cpp
index 2d9034aaef..8768ed5f3d 100644
--- a/src/USER-MISC/fix_electron_stopping_fit.cpp
+++ b/src/USER-MISC/fix_electron_stopping_fit.cpp
@@ -140,7 +140,7 @@ void FixElectronStoppingFit::init()
 
 void FixElectronStoppingFit::setup(int vflag)
 {
-  if (strcmp(update->integrate_style,"verlet") == 0)
+  if (utils::strmatch(update->integrate_style,"^verlet"))
      post_force(vflag);
   else {
      ((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1);
diff --git a/src/USER-MISC/fix_ffl.cpp b/src/USER-MISC/fix_ffl.cpp
index eb9f033afc..6dfa9eb2ca 100644
--- a/src/USER-MISC/fix_ffl.cpp
+++ b/src/USER-MISC/fix_ffl.cpp
@@ -156,7 +156,7 @@ void FixFFL::init() {
     }
   }
 
-  if (strstr(update->integrate_style,"respa")) {
+  if (utils::strmatch(update->integrate_style,"^respa")) {
     nlevels_respa = ((Respa *) update->integrate)->nlevels;
     step_respa = ((Respa *) update->integrate)->step;
   }
@@ -178,7 +178,7 @@ void FixFFL::init_ffl() {
 /* ---------------------------------------------------------------------- */
 
 void FixFFL::setup(int vflag) {
-  if (strstr(update->integrate_style,"verlet"))
+  if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
     ((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1);
diff --git a/src/USER-MISC/fix_filter_corotate.cpp b/src/USER-MISC/fix_filter_corotate.cpp
index 38b22c1189..6e6dce84a7 100644
--- a/src/USER-MISC/fix_filter_corotate.cpp
+++ b/src/USER-MISC/fix_filter_corotate.cpp
@@ -277,7 +277,7 @@ void FixFilterCorotate::init()
   // could have changed locations in fix list since created
   // set ptrs to rRESPA variables
 
-  if (strstr(update->integrate_style,"respa")) {
+  if (utils::strmatch(update->integrate_style,"^respa")) {
     nlevels_respa = ((Respa *) update->integrate)->nlevels;
   }
   else error->all(FLERR,"Fix filter/corotate requires rRESPA!");
diff --git a/src/USER-MISC/fix_flow_gauss.cpp b/src/USER-MISC/fix_flow_gauss.cpp
index 3c913f8039..9e6a2c0174 100644
--- a/src/USER-MISC/fix_flow_gauss.cpp
+++ b/src/USER-MISC/fix_flow_gauss.cpp
@@ -123,7 +123,7 @@ void FixFlowGauss::init()
 {
   //if respa level specified by fix_modify, then override default (outermost)
   //if specified level too high, set to max level
-  if (strstr(update->integrate_style,"respa")) {
+  if (utils::strmatch(update->integrate_style,"^respa")) {
     ilevel_respa = ((Respa *) update->integrate)->nlevels-1;
     if (respa_level >= 0)
       ilevel_respa = MIN(respa_level,ilevel_respa);
@@ -146,7 +146,7 @@ void FixFlowGauss::setup(int vflag)
   if (mTot <= 0.0)
     error->all(FLERR,"Invalid group mass in fix flow/gauss");
 
-  if (strstr(update->integrate_style,"respa")) {
+  if (utils::strmatch(update->integrate_style,"^respa")) {
     ((Respa *) update->integrate)->copy_flevel_f(ilevel_respa);
     post_force_respa(vflag,ilevel_respa,0);
     ((Respa *) update->integrate)->copy_f_flevel(ilevel_respa);
diff --git a/src/USER-MISC/fix_gle.cpp b/src/USER-MISC/fix_gle.cpp
index a83ab0f9ce..8a7459b79d 100644
--- a/src/USER-MISC/fix_gle.cpp
+++ b/src/USER-MISC/fix_gle.cpp
@@ -416,7 +416,7 @@ void FixGLE::init()
     }
   }
 
-  if (strstr(update->integrate_style,"respa")) {
+  if (utils::strmatch(update->integrate_style,"^respa")) {
     nlevels_respa = ((Respa *) update->integrate)->nlevels;
     step_respa = ((Respa *) update->integrate)->step;
   }
@@ -502,7 +502,7 @@ void FixGLE::init_gles()
 
 void FixGLE::setup(int vflag)
 {
-  if (strstr(update->integrate_style,"verlet"))
+  if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
     ((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1);
diff --git a/src/USER-MISC/fix_grem.cpp b/src/USER-MISC/fix_grem.cpp
index b1f1bded85..e036eff205 100644
--- a/src/USER-MISC/fix_grem.cpp
+++ b/src/USER-MISC/fix_grem.cpp
@@ -23,14 +23,16 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_grem.h"
-#include <cstring>
+
 #include "atom.h"
-#include "force.h"
-#include "update.h"
-#include "modify.h"
-#include "domain.h"
 #include "compute.h"
+#include "domain.h"
 #include "error.h"
+#include "force.h"
+#include "modify.h"
+#include "update.h"
+
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -65,65 +67,28 @@ FixGrem::FixGrem(LAMMPS *lmp, int narg, char **arg) :
   // compute group = all since pressure is always global (group all)
   //   and thus its KE/temperature contribution should use group all
 
-  n = strlen(id) + 6;
-  id_temp = new char[n];
-  strcpy(id_temp,id);
-  strcat(id_temp,"_temp");
-
-  char **newarg = new char*[3];
-  newarg[0] = id_temp;
-  newarg[1] = (char *) "all";
-  newarg[2] = (char *) "temp";
-  modify->add_compute(3,newarg);
-  delete [] newarg;
+  id_temp = utils::strdup(std::string(id) + "_temp");
+  modify->add_compute(fmt::format("{} all temp",id_temp));
 
   // create a new compute pressure style
   // id = fix-ID + press, compute group = all
   // pass id_temp as 4th arg to pressure constructor
 
-  n = strlen(id) + 7;
-  id_press = new char[n];
-  strcpy(id_press,id);
-  strcat(id_press,"_press");
-
-  newarg = new char*[5];
-  newarg[0] = id_press;
-  newarg[1] = (char *) "all";
-  newarg[2] = (char *) "PRESSURE/GREM";
-  newarg[3] = id_temp;
-  newarg[4] = id;
-  modify->add_compute(5,newarg);
-  delete [] newarg;
+  id_press = utils::strdup(std::string(id) + "_press");
+  modify->add_compute(fmt::format("{} all PRESSURE/GREM {}",
+                                  id_press, id_temp));
 
   // create a new compute ke style
   // id = fix-ID + ke
 
-  n = strlen(id) + 8;
-  id_ke = new char[n];
-  strcpy(id_ke,id);
-  strcat(id_ke,"_ke");
-
-  newarg = new char*[3];
-  newarg[0] = id_ke;
-  newarg[1] = (char *) "all";
-  newarg[2] = (char *) "ke";
-  modify->add_compute(3,newarg);
-  delete [] newarg;
+  id_ke = utils::strdup(std::string(id) + "_ke");
+  modify->add_compute(fmt::format("{} all ke",id_temp));
 
   // create a new compute pe style
   // id = fix-ID + pe
 
-  n = strlen(id) + 9;
-  id_pe = new char[n];
-  strcpy(id_pe,id);
-  strcat(id_pe,"_pe");
-
-  newarg = new char*[3];
-  newarg[0] = id_pe;
-  newarg[1] = (char *) "all";
-  newarg[2] = (char *) "pe";
-  modify->add_compute(3,newarg);
-  delete [] newarg;
+  id_pe = utils::strdup(std::string(id) + "_pe");
+  modify->add_compute(fmt::format("{} all pe",id_temp));
 
   int ifix = modify->find_fix(id_nh);
   if (ifix < 0)
@@ -235,10 +200,10 @@ void FixGrem::init()
 
 void FixGrem::setup(int vflag)
 {
-  if (strstr(update->integrate_style,"verlet"))
+  if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
 
-  if (strstr(update->integrate_style,"respa"))
+  if (utils::strmatch(update->integrate_style,"^respa"))
     error->all(FLERR,"Run style 'respa' is not supported");
 }
 
diff --git a/src/USER-MISC/fix_imd.cpp b/src/USER-MISC/fix_imd.cpp
index 8796de289e..f9591db4d3 100644
--- a/src/USER-MISC/fix_imd.cpp
+++ b/src/USER-MISC/fix_imd.cpp
@@ -601,7 +601,7 @@ int FixIMD::setmask()
 /* ---------------------------------------------------------------------- */
 void FixIMD::init()
 {
-  if (strstr(update->integrate_style,"respa"))
+  if (utils::strmatch(update->integrate_style,"^respa"))
     nlevels_respa = ((Respa *) update->integrate)->nlevels;
 
   return;
diff --git a/src/USER-MISC/fix_npt_cauchy.cpp b/src/USER-MISC/fix_npt_cauchy.cpp
index 5d51114262..802cabea67 100644
--- a/src/USER-MISC/fix_npt_cauchy.cpp
+++ b/src/USER-MISC/fix_npt_cauchy.cpp
@@ -15,27 +15,28 @@
    Contributing authors:
 ------------------------------------------------------------------------- */
 
-#include <cstring>
-
-#include <cmath>
 #include "fix_npt_cauchy.h"
-#include "math_extra.h"
+
 #include "atom.h"
-#include "force.h"
-#include "group.h"
 #include "comm.h"
-#include "neighbor.h"
-#include "irregular.h"
-#include "modify.h"
+#include "compute.h"
+#include "domain.h"
+#include "error.h"
 #include "fix_deform.h"
 #include "fix_store.h"
-#include "compute.h"
+#include "force.h"
+#include "group.h"
+#include "irregular.h"
 #include "kspace.h"
-#include "update.h"
-#include "respa.h"
-#include "domain.h"
+#include "math_extra.h"
 #include "memory.h"
-#include "error.h"
+#include "modify.h"
+#include "neighbor.h"
+#include "respa.h"
+#include "update.h"
+
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -53,7 +54,8 @@ enum{ISO,ANISO,TRICLINIC};
 
 FixNPTCauchy::FixNPTCauchy(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg),
-  rfix(nullptr), id_dilate(nullptr), irregular(nullptr), id_temp(nullptr), id_press(nullptr),
+  rfix(nullptr), id_dilate(nullptr), irregular(nullptr),
+  id_temp(nullptr), id_press(nullptr),
   eta(nullptr), eta_dot(nullptr), eta_dotdot(nullptr),
   eta_mass(nullptr), etap(nullptr), etap_dot(nullptr), etap_dotdot(nullptr),
   etap_mass(nullptr), id_store(nullptr),init_store(nullptr)
@@ -604,36 +606,16 @@ FixNPTCauchy::FixNPTCauchy(LAMMPS *lmp, int narg, char **arg) :
   // compute group = all since pressure is always global (group all)
   // and thus its KE/temperature contribution should use group all
 
-  int n = strlen(id) + 6;
-  id_temp = new char[n];
-  strcpy(id_temp,id);
-  strcat(id_temp,"_temp");
-
-  char **newarg = new char*[3];
-  newarg[0] = id_temp;
-  newarg[1] = (char *) "all";
-  newarg[2] = (char *) "temp";
-
-  modify->add_compute(3,newarg);
-  delete [] newarg;
+  id_temp = utils::strdup(std::string(id) + "_temp");
+  modify->add_compute(fmt::format("{} all temp",id_temp));
   tcomputeflag = 1;
 
   // create a new compute pressure style
   // id = fix-ID + press, compute group = all
   // pass id_temp as 4th arg to pressure constructor
 
-  n = strlen(id) + 7;
-  id_press = new char[n];
-  strcpy(id_press,id);
-  strcat(id_press,"_press");
-
-  newarg = new char*[4];
-  newarg[0] = id_press;
-  newarg[1] = (char *) "all";
-  newarg[2] = (char *) "pressure";
-  newarg[3] = id_temp;
-  modify->add_compute(4,newarg);
-  delete [] newarg;
+  id_press = utils::strdup(std::string(id) + "_press");
+  modify->add_compute(fmt::format("{} all pressure {}",id_press, id_temp));
   pcomputeflag = 1;
 }
 
@@ -783,7 +765,7 @@ void FixNPTCauchy::init()
   if (force->kspace) kspace_flag = 1;
   else kspace_flag = 0;
 
-  if (strstr(update->integrate_style,"respa")) {
+  if (utils::strmatch(update->integrate_style,"^respa")) {
     nlevels_respa = ((Respa *) update->integrate)->nlevels;
     step_respa = ((Respa *) update->integrate)->step;
     dto = 0.5*step_respa[0];
@@ -1770,7 +1752,7 @@ void FixNPTCauchy::reset_dt()
 
   // If using respa, then remap is performed in innermost level
 
-  if (strstr(update->integrate_style,"respa"))
+  if (utils::strmatch(update->integrate_style,"^respa"))
     dto = 0.5*step_respa[0];
 
   if (pstat_flag)
diff --git a/src/USER-MISC/fix_nvk.cpp b/src/USER-MISC/fix_nvk.cpp
index d21f4efe4e..ef6c390f95 100644
--- a/src/USER-MISC/fix_nvk.cpp
+++ b/src/USER-MISC/fix_nvk.cpp
@@ -59,7 +59,7 @@ void FixNVK::init()
   dtv = update->dt;
   dtf = 0.5 * update->dt;
 
-  if (strstr(update->integrate_style,"respa")) {
+  if (utils::strmatch(update->integrate_style,"^respa")) {
     error->all(FLERR,"Fix nvk not yet enabled for RESPA");
     step_respa = ((Respa *) update->integrate)->step;
   }
diff --git a/src/USER-MISC/fix_orient_eco.cpp b/src/USER-MISC/fix_orient_eco.cpp
index ce412e6fc9..56da3cd6a1 100644
--- a/src/USER-MISC/fix_orient_eco.cpp
+++ b/src/USER-MISC/fix_orient_eco.cpp
@@ -87,9 +87,7 @@ FixOrientECO::FixOrientECO(LAMMPS *lmp, int narg, char **arg) :
   // read reference orientations from file
   // work on rank 0 only
 
-  int n = strlen(arg[6]) + 1;
-  dir_filename = new char[n];
-  strcpy(dir_filename, arg[6]);
+  dir_filename = utils::strdup(arg[6]);
   if (me == 0) {
     char line[IMGMAX];
     char *result;
@@ -179,7 +177,7 @@ void FixOrientECO::init() {
   MPI_Bcast(&norm_fac, 1, MPI_DOUBLE, 0, world);
   MPI_Bcast(&inv_norm_fac, 1, MPI_DOUBLE, 0, world);
 
-  if (strstr(update->integrate_style, "respa")) {
+  if (utils::strmatch(update->integrate_style,"^respa")) {
     ilevel_respa = ((Respa *) update->integrate)->nlevels - 1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level, ilevel_respa);
   }
@@ -203,7 +201,7 @@ void FixOrientECO::init_list(int /* id */, NeighList *ptr) {
 /* ---------------------------------------------------------------------- */
 
 void FixOrientECO::setup(int vflag) {
-  if (strstr(update->integrate_style, "verlet"))
+  if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
     ((Respa *) update->integrate)->copy_flevel_f(ilevel_respa);
diff --git a/src/USER-MISC/fix_pafi.cpp b/src/USER-MISC/fix_pafi.cpp
index ec0733657a..7d5216f540 100644
--- a/src/USER-MISC/fix_pafi.cpp
+++ b/src/USER-MISC/fix_pafi.cpp
@@ -74,9 +74,7 @@ FixPAFI::FixPAFI(LAMMPS *lmp, int narg, char **arg) :
   com_flag = 1;
   time_integrate = 1;
 
-  int n = strlen(arg[3])+1;
-  computename = new char[n];
-  strcpy(computename,&arg[3][0]);
+  computename = utils::strdup(&arg[3][0]);
 
   icompute = modify->find_compute(computename);
   if (icompute == -1)
@@ -182,7 +180,7 @@ void FixPAFI::init()
     error->all(FLERR,"Compute for fix pafi must have 9 fields per atom");
 
 
-  if (strstr(update->integrate_style,"respa")) {
+  if (utils::strmatch(update->integrate_style,"^respa")) {
     step_respa = ((Respa *) update->integrate)->step; // nve
     nlevels_respa = ((Respa *) update->integrate)->nlevels;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,nlevels_respa-1);
@@ -193,7 +191,7 @@ void FixPAFI::init()
 
 void FixPAFI::setup(int vflag)
 {
-  if (strstr(update->integrate_style,"verlet"))
+  if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else
     for (int ilevel = 0; ilevel < nlevels_respa; ilevel++) {
diff --git a/src/USER-MISC/fix_rhok.cpp b/src/USER-MISC/fix_rhok.cpp
index f546b9a814..18e1ed195f 100644
--- a/src/USER-MISC/fix_rhok.cpp
+++ b/src/USER-MISC/fix_rhok.cpp
@@ -95,7 +95,7 @@ int FixRhok::setmask()
 void FixRhok::init()
 {
   // RESPA boilerplate
-  if (strcmp( update->integrate_style, "respa" ) == 0)
+  if (utils::strmatch(update->integrate_style,"^respa"))
     mNLevelsRESPA = ((Respa *) update->integrate)->nlevels;
 
   // Count the number of affected particles
@@ -117,7 +117,7 @@ void FixRhok::init()
 // Initial application of the fix to a system (when doing MD)
 void FixRhok::setup( int inVFlag )
 {
-  if (strcmp( update->integrate_style, "verlet" ) == 0)
+  if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force( inVFlag );
   else
     {
diff --git a/src/USER-MISC/fix_smd.cpp b/src/USER-MISC/fix_smd.cpp
index 8ea1beac71..bc8ede4a17 100644
--- a/src/USER-MISC/fix_smd.cpp
+++ b/src/USER-MISC/fix_smd.cpp
@@ -159,7 +159,7 @@ void FixSMD::init()
     zn = dz/r_old;
   }
 
-  if (strstr(update->integrate_style,"respa")) {
+  if (utils::strmatch(update->integrate_style,"^respa")) {
     ilevel_respa = ((Respa *) update->integrate)->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
@@ -169,7 +169,7 @@ void FixSMD::init()
 
 void FixSMD::setup(int vflag)
 {
-  if (strstr(update->integrate_style,"verlet"))
+  if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
     ((Respa *) update->integrate)->copy_flevel_f(ilevel_respa);
@@ -190,7 +190,7 @@ void FixSMD::post_force(int vflag)
   else smd_couple();
 
   if (styleflag & SMD_CVEL) {
-    if (strstr(update->integrate_style,"verlet"))
+    if (utils::strmatch(update->integrate_style,"^verlet"))
       r_old += v_smd * update->dt;
     else
       r_old += v_smd * ((Respa *) update->integrate)->step[ilevel_respa];
@@ -205,7 +205,7 @@ void FixSMD::smd_tether()
   group->xcm(igroup,masstotal,xcm);
 
   double dt = update->dt;
-  if (strstr(update->integrate_style,"respa"))
+  if (utils::strmatch(update->integrate_style,"^respa"))
     dt = ((Respa *) update->integrate)->step[ilevel_respa];
 
   // fx,fy,fz = components of k * (r-r0)
@@ -311,7 +311,7 @@ void FixSMD::smd_couple()
   group->xcm(igroup2,masstotal2,xcm2);
 
   double dt = update->dt;
-  if (strstr(update->integrate_style,"respa"))
+  if (utils::strmatch(update->integrate_style,"^respa"))
     dt = ((Respa *) update->integrate)->step[ilevel_respa];
 
   // renormalize direction of spring
diff --git a/src/USER-MISC/fix_ti_spring.cpp b/src/USER-MISC/fix_ti_spring.cpp
index 766b9df5eb..1d6079d4d6 100644
--- a/src/USER-MISC/fix_ti_spring.cpp
+++ b/src/USER-MISC/fix_ti_spring.cpp
@@ -141,7 +141,7 @@ int FixTISpring::setmask()
 
 void FixTISpring::init()
 {
-  if (strstr(update->integrate_style,"respa"))
+  if (utils::strmatch(update->integrate_style,"^respa"))
     nlevels_respa = ((Respa *) update->integrate)->nlevels;
 }
 
@@ -149,7 +149,7 @@ void FixTISpring::init()
 
 void FixTISpring::setup(int vflag)
 {
-  if (strstr(update->integrate_style,"verlet"))
+  if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
     ((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1);
diff --git a/src/USER-MISC/fix_ttm_mod.cpp b/src/USER-MISC/fix_ttm_mod.cpp
index 7056ad6a00..d4023b6011 100644
--- a/src/USER-MISC/fix_ttm_mod.cpp
+++ b/src/USER-MISC/fix_ttm_mod.cpp
@@ -230,7 +230,7 @@ void FixTTMMod::init()
       for (int iznode = 0; iznode < nznodes; iznode++)
         net_energy_transfer_all[ixnode][iynode][iznode] = 0;
 
-  if (strstr(update->integrate_style,"respa"))
+  if (utils::strmatch(update->integrate_style,"^respa"))
     nlevels_respa = ((Respa *) update->integrate)->nlevels;
 }
 
diff --git a/src/USER-MISC/fix_wall_region_ees.cpp b/src/USER-MISC/fix_wall_region_ees.cpp
index 44067b0742..8a79b73034 100644
--- a/src/USER-MISC/fix_wall_region_ees.cpp
+++ b/src/USER-MISC/fix_wall_region_ees.cpp
@@ -52,10 +52,7 @@ FixWallRegionEES::FixWallRegionEES(LAMMPS *lmp, int narg, char **arg) :
   iregion = domain->find_region(arg[3]);
   if (iregion == -1)
     error->all(FLERR,"Region ID for fix wall/region/ees does not exist");
-  int n = strlen(arg[3]) + 1;
-  idregion = new char[n];
-  strcpy(idregion,arg[3]);
-
+  idregion = utils::strdup(arg[3]);
   epsilon = utils::numeric(FLERR,arg[4],false,lmp);
   sigma = utils::numeric(FLERR,arg[5],false,lmp);
   cutoff = utils::numeric(FLERR,arg[6],false,lmp);
@@ -121,7 +118,7 @@ void FixWallRegionEES::init()
   offset = 0;
 
 
-  if (strstr(update->integrate_style,"respa"))
+  if (utils::strmatch(update->integrate_style,"^respa"))
     nlevels_respa = ((Respa *) update->integrate)->nlevels;
 }
 
@@ -129,7 +126,7 @@ void FixWallRegionEES::init()
 
 void FixWallRegionEES::setup(int vflag)
 {
-  if (strstr(update->integrate_style,"verlet"))
+  if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
     ((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1);
diff --git a/src/USER-MISC/improper_cossq.cpp b/src/USER-MISC/improper_cossq.cpp
index 8847a7ddc7..70877ac95d 100644
--- a/src/USER-MISC/improper_cossq.cpp
+++ b/src/USER-MISC/improper_cossq.cpp
@@ -18,16 +18,16 @@
 
 #include "improper_cossq.h"
 
-#include <cmath>
 #include "atom.h"
 #include "comm.h"
-#include "neighbor.h"
-#include "force.h"
-#include "update.h"
-#include "memory.h"
 #include "error.h"
-
+#include "force.h"
 #include "math_const.h"
+#include "memory.h"
+#include "neighbor.h"
+#include "update.h"
+
+#include <cmath>
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
@@ -54,191 +54,188 @@ ImproperCossq::~ImproperCossq()
 
 void ImproperCossq::compute(int eflag, int vflag)
 {
-   int i1,i2,i3,i4,n,type;
-   double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z ;
-   double eimproper,f1[3],f2[3],f3[3],f4[3];
-   double rjisq, rji, rlksq, rlk, cosphi, angfac;
-   double cjiji, clkji, clklk, cfact1, cfact2, cfact3;
+  int i1,i2,i3,i4,n,type;
+  double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z ;
+  double eimproper,f1[3],f2[3],f3[3],f4[3];
+  double rjisq, rji, rlksq, rlk, cosphi, angfac;
+  double cjiji, clkji, clklk, cfact1, cfact2, cfact3;
 
+  eimproper = 0.0;
+  ev_init(eflag,vflag);
 
-   eimproper = 0.0;
-   ev_init(eflag,vflag);
+  double **x = atom->x;
+  double **f = atom->f;
+  int **improperlist = neighbor->improperlist;
+  int nimproperlist = neighbor->nimproperlist;
+  int nlocal = atom->nlocal;
+  int newton_bond = force->newton_bond;
 
-   double **x = atom->x;
-   double **f = atom->f;
-   int **improperlist = neighbor->improperlist;
-   int nimproperlist = neighbor->nimproperlist;
-   int nlocal = atom->nlocal;
-   int newton_bond = force->newton_bond;
+  for (n = 0; n < nimproperlist; n++) {
+    /* Ask the improper list for the atom types. */
+    i1 = improperlist[n][0];
+    i2 = improperlist[n][1];
+    i3 = improperlist[n][2];
+    i4 = improperlist[n][3];
+    type = improperlist[n][4];
 
-   for (n = 0; n < nimproperlist; n++) {
-      /* Ask the improper list for the atom types. */
-      i1 = improperlist[n][0];
-      i2 = improperlist[n][1];
-      i3 = improperlist[n][2];
-      i4 = improperlist[n][3];
-      type = improperlist[n][4];
+    /* separation vector between i1 and i2, (i2-i1) */
+    vb1x = x[i2][0] - x[i1][0];
+    vb1y = x[i2][1] - x[i1][1];
+    vb1z = x[i2][2] - x[i1][2];
+    rjisq = vb1x*vb1x + vb1y*vb1y + vb1z*vb1z ;
+    rji = sqrt(rjisq);
 
-      /* separation vector between i1 and i2, (i2-i1) */
-      vb1x = x[i2][0] - x[i1][0];
-      vb1y = x[i2][1] - x[i1][1];
-      vb1z = x[i2][2] - x[i1][2];
-      rjisq = vb1x*vb1x + vb1y*vb1y + vb1z*vb1z ;
-      rji = sqrt(rjisq);
+    /* separation vector between i2 and i3 (i3-i2) */
+    vb2x = x[i3][0] - x[i2][0];
+    vb2y = x[i3][1] - x[i2][1];
+    vb2z = x[i3][2] - x[i2][2];
 
-      /* separation vector between i2 and i3 (i3-i2) */
-      vb2x = x[i3][0] - x[i2][0];
-      vb2y = x[i3][1] - x[i2][1];
-      vb2z = x[i3][2] - x[i2][2];
+    /* separation vector between i3 and i4, (i4-i3) */
+    vb3x = x[i4][0] - x[i3][0];
+    vb3y = x[i4][1] - x[i3][1];
+    vb3z = x[i4][2] - x[i3][2];
+    rlksq = vb3x*vb3x + vb3y*vb3y + vb3z*vb3z ;
+    rlk = sqrt(rlksq);
 
-      /* separation vector between i3 and i4, (i4-i3) */
-      vb3x = x[i4][0] - x[i3][0];
-      vb3y = x[i4][1] - x[i3][1];
-      vb3z = x[i4][2] - x[i3][2];
-      rlksq = vb3x*vb3x + vb3y*vb3y + vb3z*vb3z ;
-      rlk = sqrt(rlksq);
+    cosphi = (vb3x*vb1x + vb3y*vb1y + vb3z*vb1z)/(rji * rlk);
 
-      cosphi = (vb3x*vb1x + vb3y*vb1y + vb3z*vb1z)/(rji * rlk);
-
-      /* Check that cos(phi) is in the correct limits. */
-      if (cosphi > 1.0 + TOLERANCE || cosphi < (-1.0 - TOLERANCE))
-      {
-         int me;
-         MPI_Comm_rank(world,&me);
-         if (screen) {
-            char str[128];
-            sprintf(str,"Improper problem: %d " BIGINT_FORMAT " "
-                    TAGINT_FORMAT " " TAGINT_FORMAT " "
-                    TAGINT_FORMAT " " TAGINT_FORMAT,
-                    me,update->ntimestep,
-                    atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
-            error->warning(FLERR,str,0);
-            fprintf(screen,"  1st atom: %d %g %g %g\n",me,x[i1][0],x[i1][1],x[i1][2]);
-            fprintf(screen,"  2nd atom: %d %g %g %g\n",me,x[i2][0],x[i2][1],x[i2][2]);
-            fprintf(screen,"  3rd atom: %d %g %g %g\n",me,x[i3][0],x[i3][1],x[i3][2]);
-            fprintf(screen,"  4th atom: %d %g %g %g\n",me,x[i4][0],x[i4][1],x[i4][2]);
-            }
+    /* Check that cos(phi) is in the correct limits. */
+    if (cosphi > 1.0 + TOLERANCE || cosphi < (-1.0 - TOLERANCE)) {
+      int me = comm->me;
+      if (screen) {
+        char str[128];
+        sprintf(str,"Improper problem: %d " BIGINT_FORMAT " "
+                TAGINT_FORMAT " " TAGINT_FORMAT " "
+                TAGINT_FORMAT " " TAGINT_FORMAT,
+                me,update->ntimestep,
+                atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
+        error->warning(FLERR,str,0);
+        fprintf(screen,"  1st atom: %d %g %g %g\n",me,x[i1][0],x[i1][1],x[i1][2]);
+        fprintf(screen,"  2nd atom: %d %g %g %g\n",me,x[i2][0],x[i2][1],x[i2][2]);
+        fprintf(screen,"  3rd atom: %d %g %g %g\n",me,x[i3][0],x[i3][1],x[i3][2]);
+        fprintf(screen,"  4th atom: %d %g %g %g\n",me,x[i4][0],x[i4][1],x[i4][2]);
       }
+    }
 
-      /* Apply corrections to round-off errors. */
-      if (cosphi > 1.0)  cosphi -= SMALL;
-      if (cosphi < -1.0) cosphi += SMALL;
+    /* Apply corrections to round-off errors. */
+    if (cosphi > 1.0)  cosphi -= SMALL;
+    if (cosphi < -1.0) cosphi += SMALL;
 
-      /* Calculate the angle: */
-      double torangle = acos(cosphi);
-      cosphi = cos(torangle - chi[type]);
+    /* Calculate the angle: */
+    double torangle = acos(cosphi);
+    cosphi = cos(torangle - chi[type]);
 
-      if (eflag) eimproper = 0.5 * k[type] * cosphi * cosphi;
+    if (eflag) eimproper = 0.5 * k[type] * cosphi * cosphi;
 
-      /*
+    /*
       printf("The tags: %d-%d-%d-%d, of type %d .\n",atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4],type);
       printf("The ji vector: %f, %f, %f.\nThe lk vector: %f, %f, %f.\n", vb1x,vb1y,vb1z,vb3x,vb3y,vb3z);
       printf("The cosine of the angle: %-1.16e.\n", cosphi);
       printf("The energy of the improper: %-1.16e with prefactor %-1.16e.\n", eimproper, 0.5*k[type]);
-      */
+    */
 
-      /* Work out forces. */
-      angfac = - k[type] * cosphi;
+    /* Work out forces. */
+    angfac = - k[type] * cosphi;
 
-      cjiji = rjisq;
-      clklk = rlksq;
-      /*CLKJI = RXLK * RXJI + RYLK * RYJI + RZLK * RZJI */
-      clkji = vb3x*vb1x + vb3y*vb1y + vb3z*vb1z;
+    cjiji = rjisq;
+    clklk = rlksq;
+    /*CLKJI = RXLK * RXJI + RYLK * RYJI + RZLK * RZJI */
+    clkji = vb3x*vb1x + vb3y*vb1y + vb3z*vb1z;
 
-      /*CFACT1 = CLKLK * CJIJI
-        CFACT1 = SQRT(CFACT1)
-        CFACT1 = ANGFAC / CFACT1*/
-      cfact1 = angfac / sqrt(clklk * cjiji);
-      /*CFACT2 = CLKJI / CLKLK*/
-      cfact2 = clkji / clklk;
-      /*CFACT3 = CLKJI / CJIJI*/
-      cfact3 = clkji / cjiji;
+    /*CFACT1 = CLKLK * CJIJI
+      CFACT1 = SQRT(CFACT1)
+      CFACT1 = ANGFAC / CFACT1*/
+    cfact1 = angfac / sqrt(clklk * cjiji);
+    /*CFACT2 = CLKJI / CLKLK*/
+    cfact2 = clkji / clklk;
+    /*CFACT3 = CLKJI / CJIJI*/
+    cfact3 = clkji / cjiji;
 
-      /*FIX = -RXLK + CFACT3 * RXJI
-        FIY = -RYLK + CFACT3 * RYJI
-        FIZ = -RZLK + CFACT3 * RZJI*/
-      f1[0] = - vb3x + cfact3 * vb1x;
-      f1[1] = - vb3y + cfact3 * vb1y;
-      f1[2] = - vb3z + cfact3 * vb1z;
+    /*FIX = -RXLK + CFACT3 * RXJI
+      FIY = -RYLK + CFACT3 * RYJI
+      FIZ = -RZLK + CFACT3 * RZJI*/
+    f1[0] = - vb3x + cfact3 * vb1x;
+    f1[1] = - vb3y + cfact3 * vb1y;
+    f1[2] = - vb3z + cfact3 * vb1z;
 
-      /*FJX = -FIX
-        FJY = -FIY
-        FJZ = -FIZ*/
-      f2[0] = - f1[0];
-      f2[1] = - f1[1];
-      f2[2] = - f1[2];
+    /*FJX = -FIX
+      FJY = -FIY
+      FJZ = -FIZ*/
+    f2[0] = - f1[0];
+    f2[1] = - f1[1];
+    f2[2] = - f1[2];
 
-      /*FKX = CFACT2 * RXLK - RXJI
-        FKY = CFACT2 * RYLK - RYJI
-        FKZ = CFACT2 * RZLK - RZJI*/
-      f3[0] = cfact2 * vb3x - vb1x;
-      f3[1] = cfact2 * vb3y - vb1y;
-      f3[2] = cfact2 * vb3z - vb1z;
+    /*FKX = CFACT2 * RXLK - RXJI
+      FKY = CFACT2 * RYLK - RYJI
+      FKZ = CFACT2 * RZLK - RZJI*/
+    f3[0] = cfact2 * vb3x - vb1x;
+    f3[1] = cfact2 * vb3y - vb1y;
+    f3[2] = cfact2 * vb3z - vb1z;
 
-      /*FLX = -FKX
-        FLY = -FKY
-        FLZ = -FKZ*/
-      f4[0] = - f3[0];
-      f4[1] = - f3[1];
-      f4[2] = - f3[2];
+    /*FLX = -FKX
+      FLY = -FKY
+      FLZ = -FKZ*/
+    f4[0] = - f3[0];
+    f4[1] = - f3[1];
+    f4[2] = - f3[2];
 
-      /*FIX = FIX * CFACT1
-        FIY = FIY * CFACT1
-        FIZ = FIZ * CFACT1*/
-      f1[0] *= cfact1;
-      f1[1] *= cfact1;
-      f1[2] *= cfact1;
+    /*FIX = FIX * CFACT1
+      FIY = FIY * CFACT1
+      FIZ = FIZ * CFACT1*/
+    f1[0] *= cfact1;
+    f1[1] *= cfact1;
+    f1[2] *= cfact1;
 
-      /*FJX = FJX * CFACT1
-        FJY = FJY * CFACT1
-        FJZ = FJZ * CFACT1*/
-      f2[0] *= cfact1;
-      f2[1] *= cfact1;
-      f2[2] *= cfact1;
+    /*FJX = FJX * CFACT1
+      FJY = FJY * CFACT1
+      FJZ = FJZ * CFACT1*/
+    f2[0] *= cfact1;
+    f2[1] *= cfact1;
+    f2[2] *= cfact1;
 
-      /*FKX = FKX * CFACT1
-        FKY = FKY * CFACT1
-        FKZ = FKZ * CFACT1*/
-      f3[0] *= cfact1;
-      f3[1] *= cfact1;
-      f3[2] *= cfact1;
+    /*FKX = FKX * CFACT1
+      FKY = FKY * CFACT1
+      FKZ = FKZ * CFACT1*/
+    f3[0] *= cfact1;
+    f3[1] *= cfact1;
+    f3[2] *= cfact1;
 
-      /*FLX = FLX * CFACT1
-        FLY = FLY * CFACT1
-        FLZ = FLZ * CFACT1*/
-      f4[0] *= cfact1;
-      f4[1] *= cfact1;
-      f4[2] *= cfact1;
+    /*FLX = FLX * CFACT1
+      FLY = FLY * CFACT1
+      FLZ = FLZ * CFACT1*/
+    f4[0] *= cfact1;
+    f4[1] *= cfact1;
+    f4[2] *= cfact1;
 
-      /* Apply force to each of 4 atoms */
-      if (newton_bond || i1 < nlocal) {
-         f[i1][0] += f1[0];
-         f[i1][1] += f1[1];
-         f[i1][2] += f1[2];
-      }
+    /* Apply force to each of 4 atoms */
+    if (newton_bond || i1 < nlocal) {
+      f[i1][0] += f1[0];
+      f[i1][1] += f1[1];
+      f[i1][2] += f1[2];
+    }
 
-      if (newton_bond || i2 < nlocal) {
-         f[i2][0] += f2[0];
-         f[i2][1] += f2[1];
-         f[i2][2] += f2[2];
-      }
+    if (newton_bond || i2 < nlocal) {
+      f[i2][0] += f2[0];
+      f[i2][1] += f2[1];
+      f[i2][2] += f2[2];
+    }
 
-      if (newton_bond || i3 < nlocal) {
-         f[i3][0] += f3[0];
-         f[i3][1] += f3[1];
-         f[i3][2] += f3[2];
-      }
+    if (newton_bond || i3 < nlocal) {
+      f[i3][0] += f3[0];
+      f[i3][1] += f3[1];
+      f[i3][2] += f3[2];
+    }
 
-      if (newton_bond || i4 < nlocal) {
-         f[i4][0] += f4[0];
-         f[i4][1] += f4[1];
-         f[i4][2] += f4[2];
-      }
+    if (newton_bond || i4 < nlocal) {
+      f[i4][0] += f4[0];
+      f[i4][1] += f4[1];
+      f[i4][2] += f4[2];
+    }
 
-      if (evflag)
+    if (evflag)
       ev_tally(i1,i2,i3,i4,nlocal,newton_bond,eimproper,f1,f3,f4,
                -vb1x,-vb1y,-vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z);
-   }
+  }
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/USER-MISC/improper_fourier.cpp b/src/USER-MISC/improper_fourier.cpp
index e03ef33cda..7f9c7b8d77 100644
--- a/src/USER-MISC/improper_fourier.cpp
+++ b/src/USER-MISC/improper_fourier.cpp
@@ -47,6 +47,7 @@ ImproperFourier::~ImproperFourier()
     memory->destroy(C0);
     memory->destroy(C1);
     memory->destroy(C2);
+    memory->destroy(all);
   }
 }
 
diff --git a/src/USER-MISC/pair_agni.cpp b/src/USER-MISC/pair_agni.cpp
index 7481ca35d4..7acaf90e4f 100644
--- a/src/USER-MISC/pair_agni.cpp
+++ b/src/USER-MISC/pair_agni.cpp
@@ -67,12 +67,7 @@ PairAGNI::PairAGNI(LAMMPS *lmp) : Pair(lmp)
 
   no_virial_fdotr_compute = 1;
 
-  nelements = 0;
-  elements = nullptr;
-  elem2param = nullptr;
-  nparams = 0;
   params = nullptr;
-  map = nullptr;
   cutmax = 0.0;
 }
 
@@ -82,9 +77,6 @@ PairAGNI::PairAGNI(LAMMPS *lmp) : Pair(lmp)
 
 PairAGNI::~PairAGNI()
 {
-  if (elements)
-    for (int i = 0; i < nelements; i++) delete [] elements[i];
-  delete [] elements;
   if (params) {
     for (int i = 0; i < nparams; ++i) {
       memory->destroy(params[i].eta);
@@ -94,12 +86,11 @@ PairAGNI::~PairAGNI()
     memory->destroy(params);
     params = nullptr;
   }
-  memory->destroy(elem2param);
+  memory->destroy(elem1param);
 
   if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
-    delete [] map;
   }
 }
 
@@ -135,7 +126,7 @@ void PairAGNI::compute(int eflag, int vflag)
     ztmp = x[i][2];
     fxtmp = fytmp = fztmp = 0.0;
 
-    const Param &iparam = params[elem2param[itype]];
+    const Param &iparam = params[elem1param[itype]];
     Vx = new double[iparam.numeta];
     Vy = new double[iparam.numeta];
     Vz = new double[iparam.numeta];
@@ -238,46 +229,10 @@ void PairAGNI::settings(int narg, char ** /* arg */)
 
 void PairAGNI::coeff(int narg, char **arg)
 {
-  int i,j,n;
-
   if (!allocated) allocate();
 
-  if (narg != 3 + atom->ntypes)
-    error->all(FLERR,"Incorrect args for pair coefficients");
+  map_element2type(narg-3,arg+3);
 
-  // insure I,J args are * *
-
-  if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
-    error->all(FLERR,"Incorrect args for pair coefficients");
-
-  // read args that map atom types to elements in potential file
-  // map[i] = which element the Ith atom type is, -1 if "NULL"
-  // nelements = # of unique elements
-  // elements = list of element names
-
-  if (elements) {
-    for (i = 0; i < nelements; i++) delete [] elements[i];
-    delete [] elements;
-  }
-  elements = new char*[atom->ntypes];
-  for (i = 0; i < atom->ntypes; i++) elements[i] = nullptr;
-
-  nelements = 0;
-  for (i = 3; i < narg; i++) {
-    if (strcmp(arg[i],"NULL") == 0) {
-      map[i-2] = -1;
-      continue;
-    }
-    for (j = 0; j < nelements; j++)
-      if (strcmp(arg[i],elements[j]) == 0) break;
-    map[i-2] = j;
-    if (j == nelements) {
-      n = strlen(arg[i]) + 1;
-      elements[j] = new char[n];
-      strcpy(elements[j],arg[i]);
-      nelements++;
-    }
-  }
   if (nelements != 1)
     error->all(FLERR,"Cannot handle multi-element systems with this potential");
 
@@ -285,25 +240,6 @@ void PairAGNI::coeff(int narg, char **arg)
 
   read_file(arg[2]);
   setup_params();
-
-  // clear setflag since coeff() called once with I,J = * *
-
-  n = atom->ntypes;
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      setflag[i][j] = 0;
-
-  // set setflag i,j for type pairs where both are mapped to elements
-
-  int count = 0;
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      if (map[i] >= 0 && map[j] >= 0) {
-        setflag[i][j] = 1;
-        count++;
-      }
-
-  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
 }
 
 /* ----------------------------------------------------------------------
@@ -466,10 +402,10 @@ void PairAGNI::setup_params()
   int i,m,n;
   double rtmp;
 
-  // set elem2param for all elements
+  // set elem1param for all elements
 
-  memory->destroy(elem2param);
-  memory->create(elem2param,nelements,"pair:elem2param");
+  memory->destroy(elem1param);
+  memory->create(elem1param,nelements,"pair:elem1param");
 
   for (i = 0; i < nelements; i++) {
     n = -1;
@@ -480,7 +416,7 @@ void PairAGNI::setup_params()
       }
     }
     if (n < 0) error->all(FLERR,"Potential file is missing an entry");
-    elem2param[i] = n;
+    elem1param[i] = n;
   }
 
   // compute parameter values derived from inputs
diff --git a/src/USER-MISC/pair_agni.h b/src/USER-MISC/pair_agni.h
index 6fba506d04..0a33c11b95 100644
--- a/src/USER-MISC/pair_agni.h
+++ b/src/USER-MISC/pair_agni.h
@@ -45,11 +45,6 @@ class PairAGNI : public Pair {
 
  protected:
   double cutmax;                // max cutoff for all elements
-  int nelements;                // # of unique atom type labels
-  char **elements;              // names of unique elements
-  int *elem2param;              // mapping from element pairs to parameters
-  int *map;                     // mapping from atom types to elements
-  int nparams;                  // # of stored parameter sets
   int atomic_feature_version;   // version of fingerprint
   Param *params;                // parameter set for an I-J interaction
   virtual void allocate();
diff --git a/src/USER-MISC/pair_drip.cpp b/src/USER-MISC/pair_drip.cpp
index 45b49ee293..0f571dd41e 100644
--- a/src/USER-MISC/pair_drip.cpp
+++ b/src/USER-MISC/pair_drip.cpp
@@ -22,17 +22,17 @@
 
 #include "pair_drip.h"
 
-#include <cmath>
-
-#include <cstring>
 #include "atom.h"
 #include "comm.h"
+#include "error.h"
 #include "force.h"
-#include "neighbor.h"
+#include "memory.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
-#include "memory.h"
-#include "error.h"
+#include "neighbor.h"
+
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 
@@ -51,10 +51,6 @@ PairDRIP::PairDRIP(LAMMPS *lmp) : Pair(lmp)
 
   params = nullptr;
   nearest3neigh = nullptr;
-  elements = nullptr;
-  elem2param = nullptr;
-  map = nullptr;
-  nelements = 0;
   cutmax = 0.0;
 }
 
@@ -65,14 +61,8 @@ PairDRIP::~PairDRIP()
   if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
-    delete [] map;
   }
 
-  if (elements != nullptr) {
-    for (int i = 0; i < nelements; i++) delete [] elements[i];
-    delete [] elements;
-    elements = nullptr;
-  }
   memory->destroy(params);
   memory->destroy(elem2param);
   memory->destroy(nearest3neigh);
@@ -127,64 +117,10 @@ void PairDRIP::settings(int narg, char ** /* arg */)
 
 void PairDRIP::coeff(int narg, char **arg)
 {
-  int i,j,n;
-
   if (!allocated) allocate();
 
-  if (narg != 3 + atom->ntypes)
-    error->all(FLERR,"Incorrect args for pair coefficients");
-
-  // insure I,J args are * *
-  if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
-    error->all(FLERR,"Incorrect args for pair coefficients");
-
-  // read args that map atom types to elements in potential file
-  // map[i] = which element the Ith atom type is, -1 if "NULL"
-  // nelements = # of unique elements
-  // elements = list of element names
-
-  if (elements) {
-    for (i = 0; i < nelements; i++) delete [] elements[i];
-    delete [] elements;
-  }
-  elements = new char*[atom->ntypes];
-  for (i = 0; i < atom->ntypes; i++) elements[i] = nullptr;
-
-  nelements = 0;
-  for (i = 3; i < narg; i++) {
-    if (strcmp(arg[i],"NULL") == 0) {
-      map[i-2] = -1;
-      continue;
-    }
-    for (j = 0; j < nelements; j++)
-      if (strcmp(arg[i],elements[j]) == 0) break;
-    map[i-2] = j;
-    if (j == nelements) {
-      n = strlen(arg[i]) + 1;
-      elements[j] = new char[n];
-      strcpy(elements[j],arg[i]);
-      nelements++;
-    }
-  }
-
+  map_element2type(narg-3,arg+3);
   read_file(arg[2]);
-
-
-  // clear setflag since coeff() called once with I,J = * *
-  n = atom->ntypes;
-  for (i = 1; i <= n; i++)
-    for (j = i; j <= n; j++)
-      setflag[i][j] = 0;
-
-  int count = 0;
-  for (i = 1; i <= n; i++)
-    for (j = i; j <= n; j++)
-      if (map[i] >= 0 && map[j] >= 0) {
-        setflag[i][j] = 1;
-        count++;
-      }
-
-  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
 }
 
 
diff --git a/src/USER-MISC/pair_drip.h b/src/USER-MISC/pair_drip.h
index 3ea6c735a6..59dac076c8 100644
--- a/src/USER-MISC/pair_drip.h
+++ b/src/USER-MISC/pair_drip.h
@@ -58,10 +58,6 @@ protected:
   };
   Param *params;         // parameter set for I-J interactions
   int **nearest3neigh;   // nearest 3 neighbors of atoms
-  char **elements;       // names of unique elements
-  int **elem2param;      // mapping from element pairs to parameters
-  int *map;              // mapping from atom types to elements
-  int nelements;         // # of unique elements
   double cutmax;         // max cutoff for all species
 
   void read_file(char *);
diff --git a/src/USER-MISC/pair_edip.cpp b/src/USER-MISC/pair_edip.cpp
index 12390ba69d..88b8728c38 100644
--- a/src/USER-MISC/pair_edip.cpp
+++ b/src/USER-MISC/pair_edip.cpp
@@ -23,18 +23,18 @@
 
 #include "pair_edip.h"
 
-#include <cmath>
-#include <cfloat>
-
-#include <cstring>
 #include "atom.h"
-#include "neighbor.h"
+#include "comm.h"
+#include "error.h"
+#include "force.h"
+#include "memory.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
-#include "force.h"
-#include "comm.h"
-#include "memory.h"
-#include "error.h"
+#include "neighbor.h"
+
+#include <cmath>
+#include <cfloat>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 
@@ -64,11 +64,7 @@ PairEDIP::PairEDIP(LAMMPS *lmp) :
   manybody_flag = 1;
   centroidstressflag = CENTROID_NOTAVAIL;
 
-  nelements = 0;
-  elements = nullptr;
-  nparams = maxparam = 0;
   params = nullptr;
-  elem2param = nullptr;
 }
 
 /* ----------------------------------------------------------------------
@@ -77,16 +73,12 @@ PairEDIP::PairEDIP(LAMMPS *lmp) :
 
 PairEDIP::~PairEDIP()
 {
-  if (elements)
-    for (int i = 0; i < nelements; i++) delete [] elements[i];
-  delete [] elements;
   memory->destroy(params);
-  memory->destroy(elem2param);
+  memory->destroy(elem3param);
 
   if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
-    delete [] map;
 
     deallocateGrids();
     deallocatePreLoops();
@@ -198,7 +190,7 @@ void PairEDIP::compute(int eflag, int vflag)
         r_ij = dr_ij[0]*dr_ij[0] + dr_ij[1]*dr_ij[1] + dr_ij[2]*dr_ij[2];
 
         jtype = map[type[j]];
-        ijparam = elem2param[itype][jtype][jtype];
+        ijparam = elem3param[itype][jtype][jtype];
         if (r_ij > params[ijparam].cutsq) continue;
 
         r_ij = sqrt(r_ij);
@@ -313,7 +305,7 @@ void PairEDIP::compute(int eflag, int vflag)
       r_ij = dr_ij[0]*dr_ij[0] + dr_ij[1]*dr_ij[1] + dr_ij[2]*dr_ij[2];
 
       jtype = map[type[j]];
-      ijparam = elem2param[itype][jtype][jtype];
+      ijparam = elem3param[itype][jtype][jtype];
       if (r_ij > params[ijparam].cutsq) continue;
 
       r_ij = sqrt(r_ij);
@@ -367,7 +359,7 @@ void PairEDIP::compute(int eflag, int vflag)
           k = jlist[neighbor_k];
           k &= NEIGHMASK;
           ktype = map[type[k]];
-          ikparam = elem2param[itype][ktype][ktype];
+          ikparam = elem3param[itype][ktype][ktype];
 
           dr_ik[0] = x[k][0] - xtmp;
           dr_ik[1] = x[k][1] - ytmp;
@@ -766,47 +758,9 @@ void PairEDIP::initGrids(void)
 
 void PairEDIP::coeff(int narg, char **arg)
 {
-  int i,j,n;
-
   if (!allocated) allocate();
 
-  if (narg != 3 + atom->ntypes)
-    error->all(FLERR,"Incorrect args for pair coefficients");
-
-  // insure I,J args are * *
-
-  if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
-    error->all(FLERR,"Incorrect args for pair coefficients");
-
-  // read args that map atom types to elements in potential file
-  // map[i] = which element the Ith atom type is, -1 if "NULL"
-  // nelements = # of unique elements
-  // elements = list of element names
-
-  if (elements) {
-    for (i = 0; i < nelements; i++) delete [] elements[i];
-    delete [] elements;
-  }
-  elements = new char*[atom->ntypes];
-  for (i = 0; i < atom->ntypes; i++) elements[i] = nullptr;
-
-  nelements = 0;
-  for (i = 3; i < narg; i++) {
-    if (strcmp(arg[i],"NULL") == 0) {
-      map[i-2] = -1;
-      continue;
-    }
-    for (j = 0; j < nelements; j++)
-      if (strcmp(arg[i],elements[j]) == 0) break;
-    map[i-2] = j;
-    if (j == nelements) {
-      n = strlen(arg[i]) + 1;
-      elements[j] = new char[n];
-      strcpy(elements[j],arg[i]);
-      nelements++;
-    }
-  }
-
+  map_element2type(narg-3,arg+3);
   if (nelements != 1)
     error->all(FLERR,"Pair style edip only supports single element potentials");
 
@@ -815,25 +769,6 @@ void PairEDIP::coeff(int narg, char **arg)
   read_file(arg[2]);
   setup_params();
 
-  // clear setflag since coeff() called once with I,J = * *
-
-  n = atom->ntypes;
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      setflag[i][j] = 0;
-
-  // set setflag i,j for type pairs where both are mapped to elements
-
-  int count = 0;
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      if (map[i] >= 0 && map[j] >= 0) {
-        setflag[i][j] = 1;
-        count++;
-      }
-
-  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
-
   // allocate tables and internal structures
 
   allocatePreLoops();
@@ -1015,12 +950,12 @@ void PairEDIP::setup_params()
   int i,j,k,m,n;
   double rtmp;
 
-  // set elem2param for all triplet combinations
+  // set elem3param for all triplet combinations
   // must be a single exact match to lines read from file
   // do not allow for ACB in place of ABC
 
-  memory->destroy(elem2param);
-  memory->create(elem2param,nelements,nelements,nelements,"pair:elem2param");
+  memory->destroy(elem3param);
+  memory->create(elem3param,nelements,nelements,nelements,"pair:elem3param");
 
   for (i = 0; i < nelements; i++)
     for (j = 0; j < nelements; j++)
@@ -1034,7 +969,7 @@ void PairEDIP::setup_params()
           }
         }
         if (n < 0) error->all(FLERR,"Potential file is missing an entry");
-        elem2param[i][j][k] = n;
+        elem3param[i][j][k] = n;
       }
 
   // set cutoff square
diff --git a/src/USER-MISC/pair_edip.h b/src/USER-MISC/pair_edip.h
index 6c4a37d795..006c124229 100644
--- a/src/USER-MISC/pair_edip.h
+++ b/src/USER-MISC/pair_edip.h
@@ -87,12 +87,6 @@ class PairEDIP : public Pair {
   double u4;
 
   double cutmax;                // max cutoff for all elements
-  int nelements;                // # of unique elements
-  char **elements;              // names of unique elements
-  int ***elem2param;            // mapping from element triplets to parameters
-  int *map;                     // mapping from atom types to elements
-  int nparams;                  // # of stored parameter sets
-  int maxparam;                 // max # of parameter sets
   Param *params;                // parameter set for an I-J-K interaction
 
   void allocate();
diff --git a/src/USER-MISC/pair_edip_multi.cpp b/src/USER-MISC/pair_edip_multi.cpp
index c0969831b9..4db52da11a 100644
--- a/src/USER-MISC/pair_edip_multi.cpp
+++ b/src/USER-MISC/pair_edip_multi.cpp
@@ -82,11 +82,7 @@ PairEDIPMulti::PairEDIPMulti(LAMMPS *lmp) : Pair(lmp), preForceCoord(nullptr)
   manybody_flag = 1;
   centroidstressflag = CENTROID_NOTAVAIL;
 
-  nelements = 0;
-  elements = nullptr;
-  nparams = maxparam = 0;
   params = nullptr;
-  elem2param = nullptr;
 }
 
 /* ----------------------------------------------------------------------
@@ -95,16 +91,12 @@ PairEDIPMulti::PairEDIPMulti(LAMMPS *lmp) : Pair(lmp), preForceCoord(nullptr)
 
 PairEDIPMulti::~PairEDIPMulti()
 {
-  if (elements)
-    for (int i = 0; i < nelements; i++) delete [] elements[i];
-  delete [] elements;
   memory->destroy(params);
-  memory->destroy(elem2param);
+  memory->destroy(elem3param);
 
   if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
-    delete [] map;
   }
   deallocatePreLoops();
 }
@@ -173,7 +165,7 @@ void PairEDIPMulti::compute(int eflag, int vflag)
         r_ij = delx * delx + dely * dely + delz * delz;
 
         jtype = map[type[j]];
-        ijparam = elem2param[itype][jtype][jtype];
+        ijparam = elem3param[itype][jtype][jtype];
         if (r_ij > params[ijparam].cutsq) continue;
 
         r_ij = sqrt(r_ij);
@@ -214,7 +206,7 @@ void PairEDIPMulti::compute(int eflag, int vflag)
       r_ij = dr_ij[0]*dr_ij[0] + dr_ij[1]*dr_ij[1] + dr_ij[2]*dr_ij[2];
 
       jtype = map[type[j]];
-      ijparam = elem2param[itype][jtype][jtype];
+      ijparam = elem3param[itype][jtype][jtype];
       if (r_ij > params[ijparam].cutsq) continue;
 
       r_ij = sqrt(r_ij);
@@ -246,8 +238,8 @@ void PairEDIPMulti::compute(int eflag, int vflag)
           k = jlist[kk];
           k &= NEIGHMASK;
           ktype = map[type[k]];
-          ikparam = elem2param[itype][ktype][ktype];
-          ijkparam = elem2param[itype][jtype][ktype];
+          ikparam = elem3param[itype][ktype][ktype];
+          ijkparam = elem3param[itype][jtype][ktype];
 
           dr_ik[0] = x[k][0] - xtmp;
           dr_ik[1] = x[k][1] - ytmp;
@@ -537,71 +529,15 @@ void PairEDIPMulti::settings(int narg, char **/*arg*/)
 
 void PairEDIPMulti::coeff(int narg, char **arg)
 {
-  int i,j,n;
-
   if (!allocated) allocate();
 
-  if (narg != 3 + atom->ntypes)
-    error->all(FLERR,"Incorrect args for pair coefficients");
-
-  // insure I,J args are * *
-
-  if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
-    error->all(FLERR,"Incorrect args for pair coefficients");
-
-  // read args that map atom types to elements in potential file
-  // map[i] = which element the Ith atom type is, -1 if "NULL"
-  // nelements = # of unique elements
-  // elements = list of element names
-
-  if (elements) {
-    for (i = 0; i < nelements; i++) delete [] elements[i];
-    delete [] elements;
-  }
-  elements = new char*[atom->ntypes];
-  for (i = 0; i < atom->ntypes; i++) elements[i] = nullptr;
-
-  nelements = 0;
-  for (i = 3; i < narg; i++) {
-    if (strcmp(arg[i],"NULL") == 0) {
-      map[i-2] = -1;
-      continue;
-    }
-    for (j = 0; j < nelements; j++)
-      if (strcmp(arg[i],elements[j]) == 0) break;
-    map[i-2] = j;
-    if (j == nelements) {
-      n = strlen(arg[i]) + 1;
-      elements[j] = new char[n];
-      strcpy(elements[j],arg[i]);
-      nelements++;
-    }
-  }
+  map_element2type(narg-3,arg+3);
 
   // read potential file and initialize potential parameters
 
   read_file(arg[2]);
   setup();
 
-  // clear setflag since coeff() called once with I,J = * *
-
-  n = atom->ntypes;
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      setflag[i][j] = 0;
-
-  // set setflag i,j for type pairs where both are mapped to elements
-
-  int count = 0;
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      if (map[i] >= 0 && map[j] >= 0) {
-        setflag[i][j] = 1;
-        count++;
-      }
-
-  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
-
   // (re-)allocate tables and internal structures
 
   deallocatePreLoops();
@@ -784,12 +720,12 @@ void PairEDIPMulti::setup()
   int i,j,k,m,n;
   double rtmp;
 
-  // set elem2param for all triplet combinations
+  // set elem3param for all triplet combinations
   // must be a single exact match to lines read from file
   // do not allow for ACB in place of ABC
 
-  memory->destroy(elem2param);
-  memory->create(elem2param,nelements,nelements,nelements,"pair:elem2param");
+  memory->destroy(elem3param);
+  memory->create(elem3param,nelements,nelements,nelements,"pair:elem3param");
 
   for (i = 0; i < nelements; i++)
     for (j = 0; j < nelements; j++)
@@ -803,7 +739,7 @@ void PairEDIPMulti::setup()
           }
         }
         if (n < 0) error->all(FLERR,"Potential file is missing an entry");
-        elem2param[i][j][k] = n;
+        elem3param[i][j][k] = n;
       }
 
   // set cutoff square
diff --git a/src/USER-MISC/pair_edip_multi.h b/src/USER-MISC/pair_edip_multi.h
index cf1d56945f..2aba064aa9 100644
--- a/src/USER-MISC/pair_edip_multi.h
+++ b/src/USER-MISC/pair_edip_multi.h
@@ -54,12 +54,6 @@ class PairEDIPMulti : public Pair {
   double *preForceCoord;
 
   double cutmax;                // max cutoff for all elements
-  int nelements;                // # of unique elements
-  char **elements;              // names of unique elements
-  int ***elem2param;            // mapping from element triplets to parameters
-  int *map;                     // mapping from atom types to elements
-  int nparams;                  // # of stored parameter sets
-  int maxparam;                 // max # of parameter sets
   Param *params;                // parameter set for an I-J-K interaction
 
   void allocate();
diff --git a/src/USER-MISC/pair_extep.cpp b/src/USER-MISC/pair_extep.cpp
index ea4a8031a1..c64c7474cd 100644
--- a/src/USER-MISC/pair_extep.cpp
+++ b/src/USER-MISC/pair_extep.cpp
@@ -52,18 +52,13 @@ PairExTeP::PairExTeP(LAMMPS *lmp) : Pair(lmp)
   centroidstressflag = CENTROID_NOTAVAIL;
   ghostneigh = 1;
 
-  nelements = 0;
-  elements = nullptr;
-  nparams = maxparam = 0;
   params = nullptr;
-  elem2param = nullptr;
 
   maxlocal = 0;
   SR_numneigh = nullptr;
   SR_firstneigh = nullptr;
   ipage = nullptr;
   pgsize = oneatom = 0;
-  map = nullptr;
 
   Nt = nullptr;
   Nd = nullptr;
@@ -75,11 +70,8 @@ PairExTeP::PairExTeP(LAMMPS *lmp) : Pair(lmp)
 
 PairExTeP::~PairExTeP()
 {
-  if (elements)
-    for (int i = 0; i < nelements; i++) delete [] elements[i];
-  delete [] elements;
   memory->destroy(params);
-  memory->destroy(elem2param);
+  memory->destroy(elem3param);
 
   memory->destroy(SR_numneigh);
   memory->sfree(SR_firstneigh);
@@ -91,7 +83,6 @@ PairExTeP::~PairExTeP()
     memory->destroy(setflag);
     memory->destroy(cutsq);
     memory->destroy(cutghost);
-    delete [] map;
   }
 }
 
@@ -159,7 +150,7 @@ void PairExTeP::SR_neigh()
       rsq = delx*delx + dely*dely + delz*delz;
 
       jtype=map[type[j]];
-      iparam_ij = elem2param[itype][jtype][jtype];
+      iparam_ij = elem3param[itype][jtype][jtype];
 
       if (rsq < params[iparam_ij].cutsq) {
         neighptr[n++] = j;
@@ -246,7 +237,7 @@ void PairExTeP::compute(int eflag, int vflag)
       delz = ztmp - x[j][2];
       rsq = delx*delx + dely*dely + delz*delz;
 
-      iparam_ij = elem2param[itype][jtype][jtype];
+      iparam_ij = elem3param[itype][jtype][jtype];
       if (rsq > params[iparam_ij].cutsq) continue;
 
       repulsive(&params[iparam_ij],rsq,fpair,eflag,evdwl);
@@ -270,7 +261,7 @@ void PairExTeP::compute(int eflag, int vflag)
       j &= NEIGHMASK;
       jtag = tag[j];
       jtype = map[type[j]];
-      iparam_ij = elem2param[itype][jtype][jtype];
+      iparam_ij = elem3param[itype][jtype][jtype];
 
       delr1[0] = x[j][0] - xtmp;
       delr1[1] = x[j][1] - ytmp;
@@ -337,7 +328,7 @@ void PairExTeP::compute(int eflag, int vflag)
         k = jlist[kk];
         k &= NEIGHMASK;
         ktype = map[type[k]];
-        iparam_ijk = elem2param[itype][jtype][ktype];
+        iparam_ijk = elem3param[itype][jtype][ktype];
 
         delr2[0] = x[k][0] - xtmp;
         delr2[1] = x[k][1] - ytmp;
@@ -352,7 +343,7 @@ void PairExTeP::compute(int eflag, int vflag)
         /* F_IJ (2) */
         // compute force components due to spline derivatives
         // uses only the part with FXY_x (FXY_y is done when i and j are inversed)
-        int iparam_ik = elem2param[itype][ktype][0];
+        int iparam_ik = elem3param[itype][ktype][0];
         double fc_ik_d = ters_fc_d(r2,&params[iparam_ik]);
         double fc_prefac_ik_0 = 1.0 * fc_ik_d * fa / r2;
         double fc_prefac_ik = dFc_dNtij * fc_prefac_ik_0;
@@ -396,7 +387,7 @@ void PairExTeP::compute(int eflag, int vflag)
         k = jlist[kk];
         k &= NEIGHMASK;
         ktype = map[type[k]];
-        iparam_ijk = elem2param[itype][jtype][ktype];
+        iparam_ijk = elem3param[itype][jtype][ktype];
 
         delr2[0] = x[k][0] - xtmp;
         delr2[1] = x[k][1] - ytmp;
@@ -455,71 +446,15 @@ void PairExTeP::settings(int narg, char **/*arg*/)
 
 void PairExTeP::coeff(int narg, char **arg)
 {
-  int i,j,n;
-
   if (!allocated) allocate();
 
-  if (narg != 3 + atom->ntypes)
-    error->all(FLERR,"Incorrect args for pair coefficients");
-
-  // insure I,J args are * *
-
-  if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
-    error->all(FLERR,"Incorrect args for pair coefficients");
-
-  // read args that map atom types to elements in potential file
-  // map[i] = which element the Ith atom type is, -1 if "NULL"
-  // nelements = # of unique elements
-  // elements = list of element names
-
-  if (elements) {
-    for (i = 0; i < nelements; i++) delete [] elements[i];
-    delete [] elements;
-  }
-  elements = new char*[atom->ntypes];
-  for (i = 0; i < atom->ntypes; i++) elements[i] = nullptr;
-
-  nelements = 0;
-  for (i = 3; i < narg; i++) {
-    if (strcmp(arg[i],"NULL") == 0) {
-      map[i-2] = -1;
-      continue;
-    }
-    for (j = 0; j < nelements; j++)
-      if (strcmp(arg[i],elements[j]) == 0) break;
-    map[i-2] = j;
-    if (j == nelements) {
-      n = strlen(arg[i]) + 1;
-      elements[j] = new char[n];
-      strcpy(elements[j],arg[i]);
-      nelements++;
-    }
-  }
+  map_element2type(narg-3,arg+3);
 
   // read potential file and initialize potential parameters
 
   read_file(arg[2]);
   spline_init();
   setup();
-
-  // clear setflag since coeff() called once with I,J = * *
-
-  n = atom->ntypes;
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      setflag[i][j] = 0;
-
-  // set setflag i,j for type pairs where both are mapped to elements
-
-  int count = 0;
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      if (map[i] >= 0 && map[j] >= 0) {
-        setflag[i][j] = 1;
-        count++;
-      }
-
-  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
 }
 
 /* ----------------------------------------------------------------------
@@ -818,12 +753,12 @@ void PairExTeP::setup()
 {
   int i,j,k,m,n;
 
-  // set elem2param for all element triplet combinations
+  // set elem3param for all element triplet combinations
   // must be a single exact match to lines read from file
   // do not allow for ACB in place of ABC
 
-  memory->destroy(elem2param);
-  memory->create(elem2param,nelements,nelements,nelements,"pair:elem2param");
+  memory->destroy(elem3param);
+  memory->create(elem3param,nelements,nelements,nelements,"pair:elem3param");
 
   for (i = 0; i < nelements; i++)
     for (j = 0; j < nelements; j++)
@@ -837,7 +772,7 @@ void PairExTeP::setup()
           }
         }
         if (n < 0) error->all(FLERR,"Potential file is missing an entry");
-        elem2param[i][j][k] = n;
+        elem3param[i][j][k] = n;
       }
 
   // compute parameter values derived from inputs
diff --git a/src/USER-MISC/pair_extep.h b/src/USER-MISC/pair_extep.h
index 599147c46e..08ee6d9a82 100644
--- a/src/USER-MISC/pair_extep.h
+++ b/src/USER-MISC/pair_extep.h
@@ -48,30 +48,24 @@ class PairExTeP : public Pair {
     double c1,c2,c3,c4;
     int ielement,jelement,kelement;
     int powermint;
-    double Z_i,Z_j;              // added for ExTePZBL
+    double Z_i,Z_j;             // added for ExTePZBL
     double ZBLcut,ZBLexpscale;
-    double c5,ca1,ca4;           // added for ExTePMOD
+    double c5,ca1,ca4;          // added for ExTePMOD
     double powern_del;
   };
 
   Param *params;                // parameter set for an I-J-K interaction
-  char **elements;              // names of unique elements
-  int ***elem2param;            // mapping from element triplets to parameters
-  int *map;                     // mapping from atom types to elements
   double cutmax;                // max cutoff for all elements
-  int nelements;                // # of unique elements
-  int nparams;                  // # of stored parameter sets
-  int maxparam;                 // max # of parameter sets
 
-  int maxlocal;                    // size of numneigh, firstneigh arrays
-  int maxpage;                     // # of pages currently allocated
-  int pgsize;                      // size of neighbor page
-  int oneatom;                     // max # of neighbors for one atom
-  MyPage<int> *ipage;              // neighbor list pages
-  int *SR_numneigh;                // # of pair neighbors for each atom
-  int **SR_firstneigh;             // ptr to 1st neighbor of each atom
+  int maxlocal;                 // size of numneigh, firstneigh arrays
+  int maxpage;                  // # of pages currently allocated
+  int pgsize;                   // size of neighbor page
+  int oneatom;                  // max # of neighbors for one atom
+  MyPage<int> *ipage;           // neighbor list pages
+  int *SR_numneigh;             // # of pair neighbors for each atom
+  int **SR_firstneigh;          // ptr to 1st neighbor of each atom
 
-  double *Nt, *Nd;               // sum of cutoff fns ( f_C ) with SR neighs
+  double *Nt, *Nd;              // sum of cutoff fns ( f_C ) with SR neighs
 
   void allocate();
   void spline_init();
diff --git a/src/USER-MISC/pair_ilp_graphene_hbn.cpp b/src/USER-MISC/pair_ilp_graphene_hbn.cpp
index 982e67d4c1..2870d175c4 100644
--- a/src/USER-MISC/pair_ilp_graphene_hbn.cpp
+++ b/src/USER-MISC/pair_ilp_graphene_hbn.cpp
@@ -22,20 +22,19 @@
 
 #include "pair_ilp_graphene_hbn.h"
 
-#include <cmath>
-
-#include <cstring>
 #include "atom.h"
+#include "citeme.h"
 #include "comm.h"
+#include "error.h"
 #include "force.h"
-#include "neighbor.h"
+#include "memory.h"
+#include "my_page.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
-#include "my_page.h"
-#include "memory.h"
-#include "error.h"
-#include "citeme.h"
+#include "neighbor.h"
 
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 
@@ -66,13 +65,8 @@ PairILPGrapheneHBN::PairILPGrapheneHBN(LAMMPS *lmp) : Pair(lmp)
   pvector = new double[nextra];
 
   // initialize element to parameter maps
-  nelements = 0;
-  elements = nullptr;
-  nparams = maxparam = 0;
   params = nullptr;
-  elem2param = nullptr;
   cutILPsq = nullptr;
-  map = nullptr;
 
   nmax = 0;
   maxlocal = 0;
@@ -110,13 +104,8 @@ PairILPGrapheneHBN::~PairILPGrapheneHBN()
     memory->destroy(offset);
   }
 
-  if (elements)
-    for (int i = 0; i < nelements; i++) delete [] elements[i];
-  delete [] elements;
-  memory->destroy(params);
   memory->destroy(elem2param);
   memory->destroy(cutILPsq);
-  if (allocated) delete [] map;
 }
 
 /* ----------------------------------------------------------------------
@@ -168,68 +157,10 @@ void PairILPGrapheneHBN::settings(int narg, char **arg)
 
 void PairILPGrapheneHBN::coeff(int narg, char **arg)
 {
-  int i,j,n;
-
-  if (narg != 3 + atom->ntypes)
-    error->all(FLERR,"Incorrect args for pair coefficients");
   if (!allocated) allocate();
 
-  // insure I,J args are * *
-
-  if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
-    error->all(FLERR,"Incorrect args for pair coefficients");
-
-  // read args that map atom types to elements in potential file
-  // map[i] = which element the Ith atom type is, -1 if "NULL"
-  // nelements = # of unique elements
-  // elements = list of element names
-
-  if (elements) {
-    for (i = 0; i < nelements; i++) delete [] elements[i];
-    delete [] elements;
-  }
-  elements = new char*[atom->ntypes];
-  for (i = 0; i < atom->ntypes; i++) elements[i] = nullptr;
-
-  nelements = 0;
-  for (i = 3; i < narg; i++) {
-    if (strcmp(arg[i],"NULL") == 0) {
-      map[i-2] = -1;
-      continue;
-    }
-    for (j = 0; j < nelements; j++)
-      if (strcmp(arg[i],elements[j]) == 0) break;
-    map[i-2] = j;
-    if (j == nelements) {
-      n = strlen(arg[i]) + 1;
-      elements[j] = new char[n];
-      strcpy(elements[j],arg[i]);
-      nelements++;
-    }
-  }
-
-
+  map_element2type(narg-3,arg+3);
   read_file(arg[2]);
-
-  // clear setflag since coeff() called once with I,J = * *
-
-  n = atom->ntypes;
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      setflag[i][j] = 0;
-
-  // set setflag i,j for type pairs where both are mapped to elements
-
-  int count = 0;
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      if (map[i] >= 0 && map[j] >= 0) {
-        setflag[i][j] = 1;
-        cut[i][j] = cut_global;
-        count++;
-      }
-
-  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
 }
 
 
diff --git a/src/USER-MISC/pair_ilp_graphene_hbn.h b/src/USER-MISC/pair_ilp_graphene_hbn.h
index aadb792cad..4f5e187782 100644
--- a/src/USER-MISC/pair_ilp_graphene_hbn.h
+++ b/src/USER-MISC/pair_ilp_graphene_hbn.h
@@ -56,12 +56,6 @@ class PairILPGrapheneHBN : public Pair {
     int ielement,jelement;
   };
   Param *params;       // parameter set for I-J interactions
-  char **elements;     // names of unique elements
-  int **elem2param;    // mapping from element pairs to parameters
-  int *map;            // mapping from atom types to elements
-  int nelements;       // # of unique elements
-  int nparams;         // # of stored parameter sets
-  int maxparam;        // max # of parameter sets
   int nmax;            // max # of atoms
 
   double cut_global;
diff --git a/src/USER-MISC/pair_kolmogorov_crespi_full.cpp b/src/USER-MISC/pair_kolmogorov_crespi_full.cpp
index c5fa33bbac..45ad36dd7c 100644
--- a/src/USER-MISC/pair_kolmogorov_crespi_full.cpp
+++ b/src/USER-MISC/pair_kolmogorov_crespi_full.cpp
@@ -21,21 +21,20 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_kolmogorov_crespi_full.h"
-#include <cmath>
-
-#include <cstring>
 
 #include "atom.h"
+#include "citeme.h"
 #include "comm.h"
+#include "error.h"
 #include "force.h"
-#include "neighbor.h"
+#include "memory.h"
+#include "my_page.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
-#include "my_page.h"
-#include "memory.h"
-#include "error.h"
-#include "citeme.h"
+#include "neighbor.h"
 
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 
@@ -66,13 +65,8 @@ PairKolmogorovCrespiFull::PairKolmogorovCrespiFull(LAMMPS *lmp) : Pair(lmp)
   pvector = new double[nextra];
 
   // initialize element to parameter maps
-  nelements = 0;
-  elements = nullptr;
-  nparams = maxparam = 0;
   params = nullptr;
-  elem2param = nullptr;
   cutKCsq = nullptr;
-  map = nullptr;
 
   nmax = 0;
   maxlocal = 0;
@@ -111,13 +105,9 @@ PairKolmogorovCrespiFull::~PairKolmogorovCrespiFull()
     memory->destroy(offset);
   }
 
-  if (elements)
-    for (int i = 0; i < nelements; i++) delete [] elements[i];
-  delete [] elements;
   memory->destroy(params);
   memory->destroy(elem2param);
   memory->destroy(cutKCsq);
-  if (allocated) delete [] map;
 }
 
 /* ----------------------------------------------------------------------
@@ -169,68 +159,9 @@ void PairKolmogorovCrespiFull::settings(int narg, char **arg)
 
 void PairKolmogorovCrespiFull::coeff(int narg, char **arg)
 {
-  int i,j,n;
-
-  if (narg != 3 + atom->ntypes)
-    error->all(FLERR,"Incorrect args for pair coefficients");
   if (!allocated) allocate();
-
-  // insure I,J args are * *
-
-  if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
-    error->all(FLERR,"Incorrect args for pair coefficients");
-
-  // read args that map atom types to elements in potential file
-  // map[i] = which element the Ith atom type is, -1 if "NULL"
-  // nelements = # of unique elements
-  // elements = list of element names
-
-  if (elements) {
-    for (i = 0; i < nelements; i++) delete [] elements[i];
-    delete [] elements;
-  }
-  elements = new char*[atom->ntypes];
-  for (i = 0; i < atom->ntypes; i++) elements[i] = nullptr;
-
-  nelements = 0;
-  for (i = 3; i < narg; i++) {
-    if (strcmp(arg[i],"NULL") == 0) {
-      map[i-2] = -1;
-      continue;
-    }
-    for (j = 0; j < nelements; j++)
-      if (strcmp(arg[i],elements[j]) == 0) break;
-    map[i-2] = j;
-    if (j == nelements) {
-      n = strlen(arg[i]) + 1;
-      elements[j] = new char[n];
-      strcpy(elements[j],arg[i]);
-      nelements++;
-    }
-  }
-
-
+  map_element2type(narg-3,arg+3);
   read_file(arg[2]);
-
-  // clear setflag since coeff() called once with I,J = * *
-
-  n = atom->ntypes;
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      setflag[i][j] = 0;
-
-  // set setflag i,j for type pairs where both are mapped to elements
-
-  int count = 0;
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      if (map[i] >= 0 && map[j] >= 0) {
-        setflag[i][j] = 1;
-        cut[i][j] = cut_global;
-        count++;
-      }
-
-  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
 }
 
 
diff --git a/src/USER-MISC/pair_kolmogorov_crespi_full.h b/src/USER-MISC/pair_kolmogorov_crespi_full.h
index f7d9237be4..dd2721d37e 100644
--- a/src/USER-MISC/pair_kolmogorov_crespi_full.h
+++ b/src/USER-MISC/pair_kolmogorov_crespi_full.h
@@ -57,12 +57,6 @@ class PairKolmogorovCrespiFull : public Pair {
     int ielement,jelement;
   };
   Param *params;       // parameter set for I-J interactions
-  char **elements;     // names of unique elements
-  int **elem2param;    // mapping from element pairs to parameters
-  int *map;            // mapping from atom types to elements
-  int nelements;       // # of unique elements
-  int nparams;         // # of stored parameter sets
-  int maxparam;        // max # of parameter sets
   int nmax;            // max # of atoms
 
   double cut_global;
diff --git a/src/USER-MISC/pair_kolmogorov_crespi_z.cpp b/src/USER-MISC/pair_kolmogorov_crespi_z.cpp
index 1bea688be5..4b5de2314e 100644
--- a/src/USER-MISC/pair_kolmogorov_crespi_z.cpp
+++ b/src/USER-MISC/pair_kolmogorov_crespi_z.cpp
@@ -23,16 +23,15 @@
 
 #include "pair_kolmogorov_crespi_z.h"
 
-#include <cmath>
-
-#include <cstring>
 #include "atom.h"
 #include "comm.h"
-#include "force.h"
-#include "neigh_list.h"
-#include "memory.h"
 #include "error.h"
+#include "force.h"
+#include "memory.h"
+#include "neigh_list.h"
 
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 
@@ -69,12 +68,8 @@ PairKolmogorovCrespiZ::~PairKolmogorovCrespiZ()
     memory->destroy(offset);
   }
 
-  if (elements)
-    for (int i = 0; i < nelements; i++) delete [] elements[i];
-  delete [] elements;
   memory->destroy(params);
   memory->destroy(elem2param);
-  if (allocated) delete [] map;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -221,45 +216,13 @@ void PairKolmogorovCrespiZ::settings(int narg, char **arg)
 
 void PairKolmogorovCrespiZ::coeff(int narg, char **arg)
 {
-  int i,j,n;
-
-  if (narg != 3 + atom->ntypes)
-    error->all(FLERR,"Incorrect args for pair coefficients");
   if (!allocated) allocate();
 
   int ilo,ihi,jlo,jhi;
   utils::bounds(FLERR,arg[0],1,atom->ntypes,ilo,ihi,error);
   utils::bounds(FLERR,arg[1],1,atom->ntypes,jlo,jhi,error);
 
-  // read args that map atom types to elements in potential file
-  // map[i] = which element the Ith atom type is, -1 if "NULL"
-  // nelements = # of unique elements
-  // elements = list of element names
-
-  if (elements) {
-    for (i = 0; i < nelements; i++) delete [] elements[i];
-    delete [] elements;
-  }
-  elements = new char*[atom->ntypes];
-  for (i = 0; i < atom->ntypes; i++) elements[i] = nullptr;
-
-  nelements = 0;
-  for (i = 3; i < narg; i++) {
-    if (strcmp(arg[i],"NULL") == 0) {
-      map[i-2] = -1;
-      continue;
-    }
-    for (j = 0; j < nelements; j++)
-      if (strcmp(arg[i],elements[j]) == 0) break;
-    map[i-2] = j;
-    if (j == nelements) {
-      n = strlen(arg[i]) + 1;
-      elements[j] = new char[n];
-      strcpy(elements[j],arg[i]);
-      nelements++;
-    }
-  }
-
+  map_element2type(narg-3,arg+3,false);
   read_file(arg[2]);
 
   // set setflag only for i,j pairs where both are mapped to elements
diff --git a/src/USER-MISC/pair_kolmogorov_crespi_z.h b/src/USER-MISC/pair_kolmogorov_crespi_z.h
index 1a90fdfa0b..7d242d67fd 100644
--- a/src/USER-MISC/pair_kolmogorov_crespi_z.h
+++ b/src/USER-MISC/pair_kolmogorov_crespi_z.h
@@ -43,12 +43,6 @@ class PairKolmogorovCrespiZ : public Pair {
     int ielement,jelement;
   };
   Param *params;       // parameter set for I-J interactions
-  char **elements;     // names of unique elements
-  int **elem2param;    // mapping from element pairs to parameters
-  int *map;            // mapping from atom types to elements
-  int nelements;       // # of unique elements
-  int nparams;         // # of stored parameter sets
-  int maxparam;        // max # of parameter sets
 
   double cut_global;
   double **cut;
diff --git a/src/USER-MISC/pair_lebedeva_z.cpp b/src/USER-MISC/pair_lebedeva_z.cpp
index a600f5b761..afd7209c6b 100644
--- a/src/USER-MISC/pair_lebedeva_z.cpp
+++ b/src/USER-MISC/pair_lebedeva_z.cpp
@@ -24,16 +24,15 @@
 
 #include "pair_lebedeva_z.h"
 
-#include <cmath>
-
-#include <cstring>
 #include "atom.h"
 #include "comm.h"
-#include "force.h"
-#include "neigh_list.h"
-#include "memory.h"
 #include "error.h"
+#include "force.h"
+#include "memory.h"
+#include "neigh_list.h"
 
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 
@@ -48,12 +47,7 @@ PairLebedevaZ::PairLebedevaZ(LAMMPS *lmp) : Pair(lmp)
   restartinfo = 0;
 
   // initialize element to parameter maps
-  nelements = 0;
-  elements = nullptr;
-  nparams = maxparam = 0;
   params = nullptr;
-  elem2param = nullptr;
-  map = nullptr;
 
   // always compute energy offset
   offset_flag = 1;
@@ -70,12 +64,8 @@ PairLebedevaZ::~PairLebedevaZ()
     memory->destroy(offset);
   }
 
-  if (elements)
-    for (int i = 0; i < nelements; i++) delete [] elements[i];
-  delete [] elements;
   memory->destroy(params);
   memory->destroy(elem2param);
-  if (allocated) delete [] map;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -217,45 +207,13 @@ void PairLebedevaZ::settings(int narg, char **arg)
 
 void PairLebedevaZ::coeff(int narg, char **arg)
 {
-  int i,j,n;
-
-  if (narg != 3 + atom->ntypes)
-    error->all(FLERR,"Incorrect args for pair coefficients");
   if (!allocated) allocate();
 
   int ilo,ihi,jlo,jhi;
   utils::bounds(FLERR,arg[0],1,atom->ntypes,ilo,ihi,error);
   utils::bounds(FLERR,arg[1],1,atom->ntypes,jlo,jhi,error);
 
-  // read args that map atom types to elements in potential file
-  // map[i] = which element the Ith atom type is, -1 if "NULL"
-  // nelements = # of unique elements
-  // elements = list of element names
-
-  if (elements) {
-    for (i = 0; i < nelements; i++) delete [] elements[i];
-    delete [] elements;
-  }
-  elements = new char*[atom->ntypes];
-  for (i = 0; i < atom->ntypes; i++) elements[i] = nullptr;
-
-  nelements = 0;
-  for (i = 3; i < narg; i++) {
-    if (strcmp(arg[i],"NULL") == 0) {
-      map[i-2] = -1;
-      continue;
-    }
-    for (j = 0; j < nelements; j++)
-      if (strcmp(arg[i],elements[j]) == 0) break;
-    map[i-2] = j;
-    if (j == nelements) {
-      n = strlen(arg[i]) + 1;
-      elements[j] = new char[n];
-      strcpy(elements[j],arg[i]);
-      nelements++;
-    }
-  }
-
+  map_element2type(narg-3,arg+3,false);
   read_file(arg[2]);
 
   // set setflag only for i,j pairs where both are mapped to elements
diff --git a/src/USER-MISC/pair_lebedeva_z.h b/src/USER-MISC/pair_lebedeva_z.h
index e221087a0a..57cf445889 100644
--- a/src/USER-MISC/pair_lebedeva_z.h
+++ b/src/USER-MISC/pair_lebedeva_z.h
@@ -43,12 +43,6 @@ class PairLebedevaZ : public Pair {
     int ielement,jelement;
   };
   Param *params;       // parameter set for I-J interactions
-  char **elements;     // names of unique elements
-  int **elem2param;    // mapping from element pairs to parameters
-  int *map;            // mapping from atom types to elements
-  int nelements;       // # of unique elements
-  int nparams;         // # of stored parameter sets
-  int maxparam;        // max # of parameter sets
 
   double cut_global;
   double **cut;
diff --git a/src/USER-MISC/pair_lj_expand_coul_long.cpp b/src/USER-MISC/pair_lj_expand_coul_long.cpp
index f49d181e0f..84eb86aaa8 100644
--- a/src/USER-MISC/pair_lj_expand_coul_long.cpp
+++ b/src/USER-MISC/pair_lj_expand_coul_long.cpp
@@ -690,7 +690,7 @@ void PairLJExpandCoulLong::init_style()
   int irequest;
   int respa = 0;
 
-  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
     if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
     if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
   }
@@ -707,7 +707,7 @@ void PairLJExpandCoulLong::init_style()
 
   // set rRESPA cutoffs
 
-  if (strstr(update->integrate_style,"respa") &&
+  if (utils::strmatch(update->integrate_style,"^respa") &&
       ((Respa *) update->integrate)->level_inner >= 0)
     cut_respa = ((Respa *) update->integrate)->cutoff;
   else cut_respa = nullptr;
diff --git a/src/USER-MISC/pair_meam_spline.cpp b/src/USER-MISC/pair_meam_spline.cpp
index a6bf602c70..e956d96cf2 100644
--- a/src/USER-MISC/pair_meam_spline.cpp
+++ b/src/USER-MISC/pair_meam_spline.cpp
@@ -32,18 +32,18 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_meam_spline.h"
-#include <cmath>
 
-#include <cstring>
 #include "atom.h"
-#include "force.h"
 #include "comm.h"
-#include "neighbor.h"
+#include "error.h"
+#include "force.h"
+#include "memory.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
-#include "memory.h"
-#include "error.h"
+#include "neighbor.h"
 
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 
@@ -55,10 +55,6 @@ PairMEAMSpline::PairMEAMSpline(LAMMPS *lmp) : Pair(lmp)
   restartinfo = 0;
   one_coeff = 1;
 
-  nelements = 0;
-  elements = nullptr;
-  map = nullptr;
-
   Uprime_values = nullptr;
   nmax = 0;
   maxNeighbors = 0;
@@ -80,10 +76,6 @@ PairMEAMSpline::PairMEAMSpline(LAMMPS *lmp) : Pair(lmp)
 
 PairMEAMSpline::~PairMEAMSpline()
 {
-  if (elements)
-    for (int i = 0; i < nelements; i++) delete [] elements[i];
-  delete [] elements;
-
   delete[] twoBodyInfo;
   memory->destroy(Uprime_values);
 
@@ -98,8 +90,6 @@ PairMEAMSpline::~PairMEAMSpline()
     delete[] gs;
 
     delete[] zero_atom_energies;
-
-    delete [] map;
   }
 }
 
@@ -389,11 +379,6 @@ void PairMEAMSpline::coeff(int narg, char **arg)
   if (narg != 3 + atom->ntypes)
     error->all(FLERR,"Incorrect args for pair coefficients");
 
-  // insure I,J args are * *
-
-  if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
-    error->all(FLERR,"Incorrect args for pair coefficients");
-
   // read potential file: also sets the number of elements.
   read_file(arg[2]);
 
diff --git a/src/USER-MISC/pair_meam_spline.h b/src/USER-MISC/pair_meam_spline.h
index d1dc5064f5..b20454f18d 100644
--- a/src/USER-MISC/pair_meam_spline.h
+++ b/src/USER-MISC/pair_meam_spline.h
@@ -67,10 +67,6 @@ public:
   double memory_usage();
 
 protected:
-  char **elements;              // names of unique elements
-  int *map;                     // mapping from atom types to elements
-  int nelements;                // # of unique elements
-
   class SplineFunction {
   public:
     /// Default constructor.
diff --git a/src/USER-MISC/pair_meam_sw_spline.cpp b/src/USER-MISC/pair_meam_sw_spline.cpp
index 58c0f75546..ff7b89fbe7 100644
--- a/src/USER-MISC/pair_meam_sw_spline.cpp
+++ b/src/USER-MISC/pair_meam_sw_spline.cpp
@@ -24,18 +24,18 @@
 ------------------------------------------------------------------------- */
 
 #include "pair_meam_sw_spline.h"
-#include <cmath>
 
-#include <cstring>
 #include "atom.h"
-#include "force.h"
 #include "comm.h"
-#include "neighbor.h"
+#include "error.h"
+#include "force.h"
+#include "memory.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
-#include "memory.h"
-#include "error.h"
+#include "neighbor.h"
 
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 
@@ -49,9 +49,6 @@ PairMEAMSWSpline::PairMEAMSWSpline(LAMMPS *lmp) : Pair(lmp)
   manybody_flag = 1;
   centroidstressflag = CENTROID_NOTAVAIL;
 
-  nelements = 0;
-  elements = nullptr;
-
   Uprime_values = nullptr;
   //ESWprime_values = nullptr;
   nmax = 0;
@@ -66,10 +63,6 @@ PairMEAMSWSpline::PairMEAMSWSpline(LAMMPS *lmp) : Pair(lmp)
 
 PairMEAMSWSpline::~PairMEAMSWSpline()
 {
-  if (elements)
-    for (int i = 0; i < nelements; i++) delete [] elements[i];
-  delete [] elements;
-
   delete[] twoBodyInfo;
   memory->destroy(Uprime_values);
   //memory->destroy(ESWprime_values);
@@ -77,7 +70,6 @@ PairMEAMSWSpline::~PairMEAMSWSpline()
   if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
-    delete [] map;
   }
 }
 
@@ -381,46 +373,9 @@ void PairMEAMSWSpline::settings(int narg, char **/*arg*/)
 
 void PairMEAMSWSpline::coeff(int narg, char **arg)
 {
-  int i,j,n;
-
   if (!allocated) allocate();
 
-  if (narg != 3 + atom->ntypes)
-    error->all(FLERR,"Incorrect args for pair coefficients");
-
-  // insure I,J args are * *
-
-  if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
-    error->all(FLERR,"Incorrect args for pair coefficients");
-
-  // read args that map atom types to elements in potential file
-  // map[i] = which element the Ith atom type is, -1 if "NULL"
-  // nelements = # of unique elements
-  // elements = list of element names
-
-  if (elements) {
-    for (i = 0; i < nelements; i++) delete [] elements[i];
-    delete [] elements;
-  }
-  elements = new char*[atom->ntypes];
-  for (i = 0; i < atom->ntypes; i++) elements[i] = nullptr;
-
-  nelements = 0;
-  for (i = 3; i < narg; i++) {
-    if (strcmp(arg[i],"NULL") == 0) {
-      map[i-2] = -1;
-      continue;
-    }
-    for (j = 0; j < nelements; j++)
-      if (strcmp(arg[i],elements[j]) == 0) break;
-    map[i-2] = j;
-    if (j == nelements) {
-      n = strlen(arg[i]) + 1;
-      elements[j] = new char[n];
-      strcpy(elements[j],arg[i]);
-      nelements++;
-    }
-  }
+  map_element2type(narg-3,arg+3);
 
   // for now, only allow single element
 
@@ -431,25 +386,6 @@ void PairMEAMSWSpline::coeff(int narg, char **arg)
   // read potential file
 
   read_file(arg[2]);
-
-  // clear setflag since coeff() called once with I,J = * *
-
-  n = atom->ntypes;
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      setflag[i][j] = 0;
-
-  // set setflag i,j for type pairs where both are mapped to elements
-
-  int count = 0;
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      if (map[i] >= 0 && map[j] >= 0) {
-        setflag[i][j] = 1;
-        count++;
-      }
-
-  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/USER-MISC/pair_meam_sw_spline.h b/src/USER-MISC/pair_meam_sw_spline.h
index 7b40d123ed..ecf56c7931 100644
--- a/src/USER-MISC/pair_meam_sw_spline.h
+++ b/src/USER-MISC/pair_meam_sw_spline.h
@@ -54,9 +54,6 @@ public:
         double memory_usage();
 
 protected:
-  char **elements;              // names of unique elements
-  int *map;                     // mapping from atom types to elements
-  int nelements;                // # of unique elements
 
         class SplineFunction {
         public:
diff --git a/src/USER-MISC/pair_tersoff_table.cpp b/src/USER-MISC/pair_tersoff_table.cpp
index 0d5bbc1147..ed05961fa7 100644
--- a/src/USER-MISC/pair_tersoff_table.cpp
+++ b/src/USER-MISC/pair_tersoff_table.cpp
@@ -22,21 +22,19 @@
 
 #include "pair_tersoff_table.h"
 
-#include <cmath>
-
-#include <cstring>
 #include "atom.h"
-#include "neighbor.h"
+#include "comm.h"
+#include "error.h"
+#include "force.h"
+#include "memory.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
-#include "force.h"
-#include "comm.h"
-#include "memory.h"
-
-#include "tokenizer.h"
+#include "neighbor.h"
 #include "potential_file_reader.h"
+#include "tokenizer.h"
 
-#include "error.h"
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 
@@ -64,11 +62,7 @@ PairTersoffTable::PairTersoffTable(LAMMPS *lmp) : Pair(lmp)
   centroidstressflag = CENTROID_NOTAVAIL;
   unit_convert_flag = utils::get_supported_conversions(utils::ENERGY);
 
-  nelements = 0;
-  elements = nullptr;
-  nparams = maxparam = 0;
   params = nullptr;
-  elem2param = nullptr;
   allocated = 0;
 
   preGtetaFunction = preGtetaFunctionDerived = nullptr;
@@ -88,17 +82,12 @@ PairTersoffTable::PairTersoffTable(LAMMPS *lmp) : Pair(lmp)
 
 PairTersoffTable::~PairTersoffTable()
 {
-  if (elements)
-    for (int i = 0; i < nelements; i++) delete [] elements[i];
-  delete [] elements;
   memory->destroy(params);
-  memory->destroy(elem2param);
+  memory->destroy(elem3param);
 
   if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
-    delete [] map;
-
   }
   deallocateGrids();
   deallocatePreLoops();
@@ -177,7 +166,7 @@ void PairTersoffTable::compute(int eflag, int vflag)
       r_ij = dr_ij[0]*dr_ij[0] + dr_ij[1]*dr_ij[1] + dr_ij[2]*dr_ij[2];
 
       jtype = map[type[j]];
-      ijparam = elem2param[itype][jtype][jtype];
+      ijparam = elem3param[itype][jtype][jtype];
 
       if (r_ij > params[ijparam].cutsq) continue;
 
@@ -208,8 +197,8 @@ void PairTersoffTable::compute(int eflag, int vflag)
         k = jlist[neighbor_k];
         k &= NEIGHMASK;
         ktype = map[type[k]];
-        ikparam = elem2param[itype][ktype][ktype];
-        ijkparam = elem2param[itype][jtype][ktype];
+        ikparam = elem3param[itype][ktype][ktype];
+        ijkparam = elem3param[itype][jtype][ktype];
 
         dr_ik[0] = xtmp -x[k][0];
         dr_ik[1] = ytmp -x[k][1];
@@ -264,7 +253,7 @@ void PairTersoffTable::compute(int eflag, int vflag)
       r_ij = dr_ij[0]*dr_ij[0] + dr_ij[1]*dr_ij[1] + dr_ij[2]*dr_ij[2];
 
       jtype = map[type[j]];
-      ijparam = elem2param[itype][jtype][jtype];
+      ijparam = elem3param[itype][jtype][jtype];
 
       if (r_ij > params[ijparam].cutsq) continue;
 
@@ -308,8 +297,8 @@ void PairTersoffTable::compute(int eflag, int vflag)
         k = jlist[neighbor_k];
         k &= NEIGHMASK;
         ktype = map[type[k]];
-        ikparam = elem2param[itype][ktype][ktype];
-        ijkparam = elem2param[itype][jtype][ktype];
+        ikparam = elem3param[itype][ktype][ktype];
+        ijkparam = elem3param[itype][jtype][ktype];
 
         dr_ik[0] = xtmp -x[k][0];
         dr_ik[1] = ytmp -x[k][1];
@@ -333,8 +322,8 @@ void PairTersoffTable::compute(int eflag, int vflag)
         k = jlist[neighbor_k];
         k &= NEIGHMASK;
         ktype = map[type[k]];
-        ikparam = elem2param[itype][ktype][ktype];
-        ijkparam = elem2param[itype][jtype][ktype];
+        ikparam = elem3param[itype][ktype][ktype];
+        ijkparam = elem3param[itype][jtype][ktype];
 
         dr_ik[0] = xtmp -x[k][0];
         dr_ik[1] = ytmp -x[k][1];
@@ -392,8 +381,8 @@ void PairTersoffTable::compute(int eflag, int vflag)
         k = jlist[neighbor_k];
         k &= NEIGHMASK;
         ktype = map[type[k]];
-        ikparam = elem2param[itype][ktype][ktype];
-        ijkparam = elem2param[itype][jtype][ktype];
+        ikparam = elem3param[itype][ktype][ktype];
+        ijkparam = elem3param[itype][jtype][ktype];
 
         dr_ik[0] = xtmp -x[k][0];
         dr_ik[1] = ytmp -x[k][1];
@@ -457,8 +446,8 @@ void PairTersoffTable::compute(int eflag, int vflag)
         k = jlist[neighbor_k];
         k &= NEIGHMASK;
         ktype = map[type[k]];
-        ikparam = elem2param[itype][ktype][ktype];
-        ijkparam = elem2param[itype][jtype][ktype];
+        ikparam = elem3param[itype][ktype][ktype];
+        ijkparam = elem3param[itype][jtype][ktype];
 
         dr_ik[0] = xtmp -x[k][0];
         dr_ik[1] = ytmp -x[k][1];
@@ -608,7 +597,7 @@ void PairTersoffTable::allocateGrids(void)
     r = -1.0;
     deltaArgumentGtetaFunction = 1.0 / GRIDDENSITY_GTETA;
 
-    int iparam = elem2param[i][i][i];
+    int iparam = elem3param[i][i][i];
     double c = params[iparam].c;
     double d = params[iparam].d;
     double h = params[iparam].h;
@@ -628,7 +617,7 @@ void PairTersoffTable::allocateGrids(void)
 
   for (i=0; i<nelements; i++) {
 
-    int iparam = elem2param[i][i][i];
+    int iparam = elem3param[i][i][i];
     double c = params[iparam].c;
     double d = params[iparam].d;
     double beta = params[iparam].beta;
@@ -639,7 +628,7 @@ void PairTersoffTable::allocateGrids(void)
     for (j=0; j<nelements; j++) {
       for (k=0; k<nelements; k++) {
 
-        int ijparam = elem2param[i][j][k];
+        int ijparam = elem3param[i][j][k];
         double cutoffR = params[ijparam].cutoffR;
         double cutoffS = params[ijparam].cutoffS;
 
@@ -660,7 +649,7 @@ void PairTersoffTable::allocateGrids(void)
   for (i=0; i<nelements; i++) {
     for (j=0; j<nelements; j++) {
       for (j=0; j<nelements; j++) {
-        int ijparam = elem2param[i][j][j];
+        int ijparam = elem3param[i][j][j];
         double cutoffR = params[ijparam].cutoffR;
         double cutoffS = params[ijparam].cutoffS;
 
@@ -693,7 +682,7 @@ void PairTersoffTable::allocateGrids(void)
 
   for (i=0; i<nelements; i++) {
 
-    int iparam = elem2param[i][i][i];
+    int iparam = elem3param[i][i][i];
     double c = params[iparam].c;
     double d = params[iparam].d;
     double beta = params[iparam].beta;
@@ -743,72 +732,17 @@ void PairTersoffTable::settings(int narg, char **/*arg*/)
 
 void PairTersoffTable::coeff(int narg, char **arg)
 {
-  int i,j,n;
-
   if (!allocated) allocate();
 
-  if (narg != 3 + atom->ntypes)
-    error->all(FLERR,"Incorrect args for pair coefficients");
-
-  // insure I,J args are * *
-
-  if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
-    error->all(FLERR,"Incorrect args for pair coefficients");
-
-  // read args that map atom types to elements in potential file
-  // map[i] = which element the Ith atom type is, -1 if "NULL"
-  // nelements = # of unique elements
-  // elements = list of element names
-
-  if (elements) {
-    for (i = 0; i < nelements; i++) delete [] elements[i];
-    delete [] elements;
-  }
-  elements = new char*[atom->ntypes];
-  for (i = 0; i < atom->ntypes; i++) elements[i] = nullptr;
-
-  nelements = 0;
-  for (i = 3; i < narg; i++) {
-    if (strcmp(arg[i],"NULL") == 0) {
-      map[i-2] = -1;
-      continue;
-    }
-    for (j = 0; j < nelements; j++)
-      if (strcmp(arg[i],elements[j]) == 0) break;
-    map[i-2] = j;
-    if (j == nelements) {
-      n = strlen(arg[i]) + 1;
-      elements[j] = new char[n];
-      strcpy(elements[j],arg[i]);
-      nelements++;
-    }
-  }
+  map_element2type(narg-3,arg+3);
 
   // read potential file and initialize potential parameters
 
   read_file(arg[2]);
   setup_params();
 
-  // clear setflag since coeff() called once with I,J = * *
-
-  n = atom->ntypes;
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      setflag[i][j] = 0;
-
-  // set setflag i,j for type pairs where both are mapped to elements
-
-  int count = 0;
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      if (map[i] >= 0 && map[j] >= 0) {
-        setflag[i][j] = 1;
-        count++;
-      }
-
-  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
-
   // allocate tables and internal structures
+
   allocatePreLoops();
   allocateGrids();
 }
@@ -966,12 +900,12 @@ void PairTersoffTable::setup_params()
 {
   int i,j,k,m,n;
 
-  // set elem2param for all triplet combinations
+  // set elem3param for all triplet combinations
   // must be a single exact match to lines read from file
   // do not allow for ACB in place of ABC
 
-  memory->destroy(elem2param);
-  memory->create(elem2param,nelements,nelements,nelements,"pair:elem2param");
+  memory->destroy(elem3param);
+  memory->create(elem3param,nelements,nelements,nelements,"pair:elem3param");
 
   for (i = 0; i < nelements; i++)
     for (j = 0; j < nelements; j++)
@@ -985,7 +919,7 @@ void PairTersoffTable::setup_params()
           }
         }
         if (n < 0) error->all(FLERR,"Potential file is missing an entry");
-        elem2param[i][j][k] = n;
+        elem3param[i][j][k] = n;
       }
 
   // set cutoff square
diff --git a/src/USER-MISC/pair_tersoff_table.h b/src/USER-MISC/pair_tersoff_table.h
index d63a5be5a6..84e6f6fe50 100644
--- a/src/USER-MISC/pair_tersoff_table.h
+++ b/src/USER-MISC/pair_tersoff_table.h
@@ -59,12 +59,6 @@ class PairTersoffTable : public Pair {
 
 
   double cutmax;                // max cutoff for all elements
-  int nelements;                // # of unique elements
-  char **elements;              // names of unique elements
-  int ***elem2param;            // mapping from element triplets to parameters
-  int *map;                     // mapping from atom types to elements
-  int nparams;                  // # of stored parameter sets
-  int maxparam;                 // max # of parameter sets
   Param *params;                // parameter set for an I-J-K interaction
 
   void allocate();
diff --git a/src/USER-MISC/temper_grem.cpp b/src/USER-MISC/temper_grem.cpp
index ee3c5ae5e4..3b987aaad2 100644
--- a/src/USER-MISC/temper_grem.cpp
+++ b/src/USER-MISC/temper_grem.cpp
@@ -16,21 +16,23 @@
 ------------------------------------------------------------------------- */
 
 #include "temper_grem.h"
-#include <cmath>
-#include <cstring>
-#include "fix_grem.h"
-#include "universe.h"
+
+#include "compute.h"
 #include "domain.h"
-#include "update.h"
+#include "error.h"
+#include "finish.h"
+#include "fix.h"
+#include "fix_grem.h"
+#include "force.h"
 #include "integrate.h"
 #include "modify.h"
-#include "compute.h"
-#include "force.h"
-#include "fix.h"
 #include "random_park.h"
-#include "finish.h"
 #include "timer.h"
-#include "error.h"
+#include "universe.h"
+#include "update.h"
+
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 
@@ -90,9 +92,7 @@ void TemperGrem::command(int narg, char **arg)
   double pressref = 0;
 
   // Get and check for nh fix
-  int n = strlen(arg[4])+1;
-  id_nh = new char[n];
-  strcpy(id_nh,arg[4]);
+  id_nh = utils::strdup(arg[4]);
   int ifix = modify->find_fix(id_nh);
   if (ifix < 0)
     error->all(FLERR,"Fix id for nvt or npt fix does not exist");
diff --git a/src/USER-MOLFILE/dump_molfile.cpp b/src/USER-MOLFILE/dump_molfile.cpp
index 9de9a79e26..20790d4b32 100644
--- a/src/USER-MOLFILE/dump_molfile.cpp
+++ b/src/USER-MOLFILE/dump_molfile.cpp
@@ -17,15 +17,16 @@
 
 #include "dump_molfile.h"
 
-#include <cstring>
-#include <cmath>
-#include "domain.h"
 #include "atom.h"
 #include "comm.h"
-#include "update.h"
+#include "domain.h"
+#include "error.h"
 #include "group.h"
 #include "memory.h"
-#include "error.h"
+#include "update.h"
+
+#include <cstring>
+#include <cmath>
 
 #include "molfile_interface.h"
 
diff --git a/src/USER-MOLFILE/molfile_interface.cpp b/src/USER-MOLFILE/molfile_interface.cpp
index 1ced86da86..dc40859127 100644
--- a/src/USER-MOLFILE/molfile_interface.cpp
+++ b/src/USER-MOLFILE/molfile_interface.cpp
@@ -23,6 +23,7 @@
 #include <cstring>
 #include <cstdlib>
 #include <cctype>
+#include <strings.h>    // for strcasecmp()
 
 #if defined(_WIN32)
 #include <windows.h>
diff --git a/src/USER-OMP/dihedral_class2_omp.cpp b/src/USER-OMP/dihedral_class2_omp.cpp
index 02bb55232d..aba62fb201 100644
--- a/src/USER-OMP/dihedral_class2_omp.cpp
+++ b/src/USER-OMP/dihedral_class2_omp.cpp
@@ -15,18 +15,19 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include "omp_compat.h"
-#include <cmath>
 #include "dihedral_class2_omp.h"
+
 #include "atom.h"
 #include "comm.h"
-#include "neighbor.h"
-
-#include "force.h"
-#include "update.h"
 #include "error.h"
-
+#include "force.h"
+#include "neighbor.h"
 #include "suffix.h"
+#include "update.h"
+
+#include <cmath>
+
+#include "omp_compat.h"
 using namespace LAMMPS_NS;
 
 #define TOLERANCE 0.05
@@ -83,7 +84,6 @@ void DihedralClass2OMP::compute(int eflag, int vflag)
 template <int EVFLAG, int EFLAG, int NEWTON_BOND>
 void DihedralClass2OMP::eval(int nfrom, int nto, ThrData * const thr)
 {
-
   int i1,i2,i3,i4,i,j,k,n,type;
   double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z,vb2xm,vb2ym,vb2zm;
   double edihedral;
@@ -188,21 +188,14 @@ void DihedralClass2OMP::eval(int nfrom, int nto, ThrData * const thr)
       int me = comm->me;
 
       if (screen) {
-        char str[128];
-        sprintf(str,"Dihedral problem: %d/%d " BIGINT_FORMAT " "
-                TAGINT_FORMAT " " TAGINT_FORMAT " "
-                TAGINT_FORMAT " " TAGINT_FORMAT,
-                me,thr->get_tid(),update->ntimestep,
-                atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);
-        error->warning(FLERR,str,0);
-        fprintf(screen,"  1st atom: %d %g %g %g\n",
-                me,x[i1].x,x[i1].y,x[i1].z);
-        fprintf(screen,"  2nd atom: %d %g %g %g\n",
-                me,x[i2].x,x[i2].y,x[i2].z);
-        fprintf(screen,"  3rd atom: %d %g %g %g\n",
-                me,x[i3].x,x[i3].y,x[i3].z);
-        fprintf(screen,"  4th atom: %d %g %g %g\n",
-                me,x[i4].x,x[i4].y,x[i4].z);
+        error->warning(FLERR,fmt::format("Dihedral problem: {} {} {} {} {} {}",
+                                         me,update->ntimestep,
+                                         atom->tag[i1],atom->tag[i2],
+                                         atom->tag[i3],atom->tag[i4]));
+        fmt::print(screen,"  1st atom: {} {} {} {}\n",me,x[i1].x,x[i1].y,x[i1].z);
+        fmt::print(screen,"  2nd atom: {} {} {} {}\n",me,x[i2].x,x[i2].y,x[i2].z);
+        fmt::print(screen,"  3rd atom: {} {} {} {}\n",me,x[i3].x,x[i3].y,x[i3].z);
+        fmt::print(screen,"  4th atom: {} {} {} {}\n",me,x[i4].x,x[i4].y,x[i4].z);
       }
     }
 
@@ -214,6 +207,17 @@ void DihedralClass2OMP::eval(int nfrom, int nto, ThrData * const thr)
     sinphi = sqrt(1.0 - c*c);
     sinphi = MAX(sinphi,SMALL);
 
+    // n123 = vb1 x vb2
+
+    double n123x = vb1y*vb2z - vb1z*vb2y;
+    double n123y = vb1z*vb2x - vb1x*vb2z;
+    double n123z = vb1x*vb2y - vb1y*vb2x;
+    double n123_dot_vb3 = n123x*vb3x + n123y*vb3y + n123z*vb3z;
+    if (n123_dot_vb3 > 0.0) {
+      phi = -phi;
+      sinphi = -sinphi;
+    }
+
     a11 = -c*sb1*s1;
     a22 = sb2 * (2.0*costh13*s12 - c*(s1+s2));
     a33 = -c*sb3*s2;
diff --git a/src/USER-OMP/dihedral_helix_omp.cpp b/src/USER-OMP/dihedral_helix_omp.cpp
index 459e564cd8..5b4aa1bf0c 100644
--- a/src/USER-OMP/dihedral_helix_omp.cpp
+++ b/src/USER-OMP/dihedral_helix_omp.cpp
@@ -15,19 +15,20 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include "omp_compat.h"
-#include <cmath>
 #include "dihedral_helix_omp.h"
+
 #include "atom.h"
 #include "comm.h"
-#include "neighbor.h"
-
-#include "force.h"
-#include "update.h"
-#include "math_const.h"
 #include "error.h"
-
+#include "force.h"
+#include "math_const.h"
+#include "neighbor.h"
 #include "suffix.h"
+#include "update.h"
+
+#include <cmath>
+
+#include "omp_compat.h"
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
@@ -86,7 +87,6 @@ void DihedralHelixOMP::compute(int eflag, int vflag)
 template <int EVFLAG, int EFLAG, int NEWTON_BOND>
 void DihedralHelixOMP::eval(int nfrom, int nto, ThrData * const thr)
 {
-
   int i1,i2,i3,i4,n,type;
   double vb1x,vb1y,vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z,vb2xm,vb2ym,vb2zm;
   double edihedral,f1[3],f2[3],f3[3],f4[3];
@@ -211,7 +211,7 @@ void DihedralHelixOMP::eval(int nfrom, int nto, ThrData * const thr)
     if (c < -1.0) c = -1.0;
 
     phi = acos(c);
-    if (dx < 0.0) phi *= -1.0;
+    if (dx > 0.0) phi *= -1.0;
     si = sin(phi);
     if (fabs(si) < SMALLER) si = SMALLER;
     siinv = 1.0/si;
diff --git a/src/USER-OMP/dihedral_nharmonic_omp.cpp b/src/USER-OMP/dihedral_nharmonic_omp.cpp
index 89b3952d59..35899072a9 100644
--- a/src/USER-OMP/dihedral_nharmonic_omp.cpp
+++ b/src/USER-OMP/dihedral_nharmonic_omp.cpp
@@ -203,15 +203,15 @@ void DihedralNHarmonicOMP::eval(int nfrom, int nto, ThrData * const thr)
     // force & energy
     // p = sum (i=1,n) a_i * c**(i-1)
     // pd = dp/dc
-    c_ = c;
+
+    c_ = 1.0;
     p = a[type][0];
-    pd = a[type][1];
-    for (int i = 1; i < nterms[type]-1; i++) {
-      p += c_ * a[type][i];
-      pd += c_ * static_cast<double>(i+1) * a[type][i+1];
+    pd = 0.0;
+    for (int i = 1; i < nterms[type]; i++) {
+      pd += c_ * i * a[type][i];
       c_ *= c;
+      p += c_ * a[type][i];
     }
-    p += c_ * a[type][nterms[type]-1];
 
     if (EFLAG) edihedral = p;
 
diff --git a/src/USER-OMP/fix_nph_asphere_omp.cpp b/src/USER-OMP/fix_nph_asphere_omp.cpp
index 4f20d9657c..eeeb4ef2ea 100644
--- a/src/USER-OMP/fix_nph_asphere_omp.cpp
+++ b/src/USER-OMP/fix_nph_asphere_omp.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "fix_nph_asphere_omp.h"
-#include "modify.h"
+
 #include "error.h"
+#include "modify.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -34,35 +34,15 @@ FixNPHAsphereOMP::FixNPHAsphereOMP(LAMMPS *lmp, int narg, char **arg) :
   // compute group = all since pressure is always global (group all)
   // and thus its KE/temperature contribution should use group all
 
-  int n = strlen(id) + 6;
-  id_temp = new char[n];
-  strcpy(id_temp,id);
-  strcat(id_temp,"_temp");
-
-  char **newarg = new char*[3];
-  newarg[0] = id_temp;
-  newarg[1] = (char *) "all";
-  newarg[2] = (char *) "temp/asphere";
-
-  modify->add_compute(3,newarg);
-  delete [] newarg;
+  id_temp = utils::strdup(std::string(id) + "_temp");
+  modify->add_compute(fmt::format("{} all temp/asphere",id_temp));
   tcomputeflag = 1;
 
   // create a new compute pressure style
   // id = fix-ID + press, compute group = all
   // pass id_temp as 4th arg to pressure constructor
 
-  n = strlen(id) + 7;
-  id_press = new char[n];
-  strcpy(id_press,id);
-  strcat(id_press,"_press");
-
-  newarg = new char*[4];
-  newarg[0] = id_press;
-  newarg[1] = (char *) "all";
-  newarg[2] = (char *) "pressure";
-  newarg[3] = id_temp;
-  modify->add_compute(4,newarg);
-  delete [] newarg;
+  id_press = utils::strdup(std::string(id) + "_press");
+  modify->add_compute(fmt::format("{} all pressure {}",id_press, id_temp));
   pcomputeflag = 1;
 }
diff --git a/src/USER-OMP/fix_nph_omp.cpp b/src/USER-OMP/fix_nph_omp.cpp
index ba7f6e6c26..733600b4bf 100644
--- a/src/USER-OMP/fix_nph_omp.cpp
+++ b/src/USER-OMP/fix_nph_omp.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "fix_nph_omp.h"
-#include "modify.h"
+
 #include "error.h"
+#include "modify.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -34,35 +34,15 @@ FixNPHOMP::FixNPHOMP(LAMMPS *lmp, int narg, char **arg) :
   // compute group = all since pressure is always global (group all)
   // and thus its KE/temperature contribution should use group all
 
-  int n = strlen(id) + 6;
-  id_temp = new char[n];
-  strcpy(id_temp,id);
-  strcat(id_temp,"_temp");
-
-  char **newarg = new char*[3];
-  newarg[0] = id_temp;
-  newarg[1] = (char *) "all";
-  newarg[2] = (char *) "temp";
-
-  modify->add_compute(3,newarg);
-  delete [] newarg;
+  id_temp = utils::strdup(std::string(id) + "_temp");
+  modify->add_compute(fmt::format("{} all temp",id_temp));
   tcomputeflag = 1;
 
   // create a new compute pressure style
   // id = fix-ID + press, compute group = all
   // pass id_temp as 4th arg to pressure constructor
 
-  n = strlen(id) + 7;
-  id_press = new char[n];
-  strcpy(id_press,id);
-  strcat(id_press,"_press");
-
-  newarg = new char*[4];
-  newarg[0] = id_press;
-  newarg[1] = (char *) "all";
-  newarg[2] = (char *) "pressure";
-  newarg[3] = id_temp;
-  modify->add_compute(4,newarg);
-  delete [] newarg;
+  id_press = utils::strdup(std::string(id) + "_press");
+  modify->add_compute(fmt::format("{} all pressure {}",id_press, id_temp));
   pcomputeflag = 1;
 }
diff --git a/src/USER-OMP/fix_nph_sphere_omp.cpp b/src/USER-OMP/fix_nph_sphere_omp.cpp
index 0e2a805dcf..35387b51f2 100644
--- a/src/USER-OMP/fix_nph_sphere_omp.cpp
+++ b/src/USER-OMP/fix_nph_sphere_omp.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "fix_nph_sphere_omp.h"
-#include "modify.h"
+
 #include "error.h"
+#include "modify.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -34,35 +34,15 @@ FixNPHSphereOMP::FixNPHSphereOMP(LAMMPS *lmp, int narg, char **arg) :
   // compute group = all since pressure is always global (group all)
   // and thus its KE/temperature contribution should use group all
 
-  int n = strlen(id) + 6;
-  id_temp = new char[n];
-  strcpy(id_temp,id);
-  strcat(id_temp,"_temp");
-
-  char **newarg = new char*[3];
-  newarg[0] = id_temp;
-  newarg[1] = (char *) "all";
-  newarg[2] = (char *) "temp/sphere";
-
-  modify->add_compute(3,newarg);
-  delete [] newarg;
+  id_temp = utils::strdup(std::string(id) + "_temp");
+  modify->add_compute(fmt::format("{} all temp/sphere",id_temp));
   tcomputeflag = 1;
 
   // create a new compute pressure style
   // id = fix-ID + press, compute group = all
   // pass id_temp as 4th arg to pressure constructor
 
-  n = strlen(id) + 7;
-  id_press = new char[n];
-  strcpy(id_press,id);
-  strcat(id_press,"_press");
-
-  newarg = new char*[4];
-  newarg[0] = id_press;
-  newarg[1] = (char *) "all";
-  newarg[2] = (char *) "pressure";
-  newarg[3] = id_temp;
-  modify->add_compute(4,newarg);
-  delete [] newarg;
+  id_press = utils::strdup(std::string(id) + "_press");
+  modify->add_compute(fmt::format("{} all pressure {}",id_press, id_temp));
   pcomputeflag = 1;
 }
diff --git a/src/USER-OMP/fix_npt_asphere_omp.cpp b/src/USER-OMP/fix_npt_asphere_omp.cpp
index c05fca9043..e896db8712 100644
--- a/src/USER-OMP/fix_npt_asphere_omp.cpp
+++ b/src/USER-OMP/fix_npt_asphere_omp.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "fix_npt_asphere_omp.h"
-#include "modify.h"
+
 #include "error.h"
+#include "modify.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -34,35 +34,15 @@ FixNPTAsphereOMP::FixNPTAsphereOMP(LAMMPS *lmp, int narg, char **arg) :
   // compute group = all since pressure is always global (group all)
   // and thus its KE/temperature contribution should use group all
 
-  int n = strlen(id) + 6;
-  id_temp = new char[n];
-  strcpy(id_temp,id);
-  strcat(id_temp,"_temp");
-
-  char **newarg = new char*[3];
-  newarg[0] = id_temp;
-  newarg[1] = (char *) "all";
-  newarg[2] = (char *) "temp/asphere";
-
-  modify->add_compute(3,newarg);
-  delete [] newarg;
+  id_temp = utils::strdup(std::string(id) + "_temp");
+  modify->add_compute(fmt::format("{} all temp/asphere",id_temp));
   tcomputeflag = 1;
 
   // create a new compute pressure style
   // id = fix-ID + press, compute group = all
   // pass id_temp as 4th arg to pressure constructor
 
-  n = strlen(id) + 7;
-  id_press = new char[n];
-  strcpy(id_press,id);
-  strcat(id_press,"_press");
-
-  newarg = new char*[4];
-  newarg[0] = id_press;
-  newarg[1] = (char *) "all";
-  newarg[2] = (char *) "pressure";
-  newarg[3] = id_temp;
-  modify->add_compute(4,newarg);
-  delete [] newarg;
+  id_press = utils::strdup(std::string(id) + "_press");
+  modify->add_compute(fmt::format("{} all pressure {}",id_press, id_temp));
   pcomputeflag = 1;
 }
diff --git a/src/USER-OMP/fix_npt_omp.cpp b/src/USER-OMP/fix_npt_omp.cpp
index f3f08c15c2..386be81acc 100644
--- a/src/USER-OMP/fix_npt_omp.cpp
+++ b/src/USER-OMP/fix_npt_omp.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "fix_npt_omp.h"
-#include "modify.h"
+
 #include "error.h"
+#include "modify.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -34,35 +34,15 @@ FixNPTOMP::FixNPTOMP(LAMMPS *lmp, int narg, char **arg) :
   // compute group = all since pressure is always global (group all)
   // and thus its KE/temperature contribution should use group all
 
-  int n = strlen(id) + 6;
-  id_temp = new char[n];
-  strcpy(id_temp,id);
-  strcat(id_temp,"_temp");
-
-  char **newarg = new char*[3];
-  newarg[0] = id_temp;
-  newarg[1] = (char *) "all";
-  newarg[2] = (char *) "temp";
-
-  modify->add_compute(3,newarg);
-  delete [] newarg;
+  id_temp = utils::strdup(std::string(id) + "_temp");
+  modify->add_compute(fmt::format("{} all temp",id_temp));
   tcomputeflag = 1;
 
   // create a new compute pressure style
   // id = fix-ID + press, compute group = all
   // pass id_temp as 4th arg to pressure constructor
 
-  n = strlen(id) + 7;
-  id_press = new char[n];
-  strcpy(id_press,id);
-  strcat(id_press,"_press");
-
-  newarg = new char*[4];
-  newarg[0] = id_press;
-  newarg[1] = (char *) "all";
-  newarg[2] = (char *) "pressure";
-  newarg[3] = id_temp;
-  modify->add_compute(4,newarg);
-  delete [] newarg;
+  id_press = utils::strdup(std::string(id) + "_press");
+  modify->add_compute(fmt::format("{} all pressure {}",id_press, id_temp));
   pcomputeflag = 1;
 }
diff --git a/src/USER-OMP/fix_npt_sphere_omp.cpp b/src/USER-OMP/fix_npt_sphere_omp.cpp
index 93b6cdda69..4e40fb63d5 100644
--- a/src/USER-OMP/fix_npt_sphere_omp.cpp
+++ b/src/USER-OMP/fix_npt_sphere_omp.cpp
@@ -11,10 +11,10 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "fix_npt_sphere_omp.h"
-#include "modify.h"
+
 #include "error.h"
+#include "modify.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -34,35 +34,15 @@ FixNPTSphereOMP::FixNPTSphereOMP(LAMMPS *lmp, int narg, char **arg) :
   // compute group = all since pressure is always global (group all)
   // and thus its KE/temperature contribution should use group all
 
-  int n = strlen(id) + 6;
-  id_temp = new char[n];
-  strcpy(id_temp,id);
-  strcat(id_temp,"_temp");
-
-  char **newarg = new char*[3];
-  newarg[0] = id_temp;
-  newarg[1] = (char *) "all";
-  newarg[2] = (char *) "temp/sphere";
-
-  modify->add_compute(3,newarg);
-  delete [] newarg;
+  id_temp = utils::strdup(std::string(id) + "_temp");
+  modify->add_compute(fmt::format("{} all temp/sphere",id_temp));
   tcomputeflag = 1;
 
   // create a new compute pressure style
   // id = fix-ID + press, compute group = all
   // pass id_temp as 4th arg to pressure constructor
 
-  n = strlen(id) + 7;
-  id_press = new char[n];
-  strcpy(id_press,id);
-  strcat(id_press,"_press");
-
-  newarg = new char*[4];
-  newarg[0] = id_press;
-  newarg[1] = (char *) "all";
-  newarg[2] = (char *) "pressure";
-  newarg[3] = id_temp;
-  modify->add_compute(4,newarg);
-  delete [] newarg;
+  id_press = utils::strdup(std::string(id) + "_press");
+  modify->add_compute(fmt::format("{} all pressure {}",id_press, id_temp));
   pcomputeflag = 1;
 }
diff --git a/src/USER-OMP/fix_nvt_asphere_omp.cpp b/src/USER-OMP/fix_nvt_asphere_omp.cpp
index 353d839b4f..c8db9cc98d 100644
--- a/src/USER-OMP/fix_nvt_asphere_omp.cpp
+++ b/src/USER-OMP/fix_nvt_asphere_omp.cpp
@@ -33,17 +33,8 @@ FixNVTAsphereOMP::FixNVTAsphereOMP(LAMMPS *lmp, int narg, char **arg) :
   // create a new compute temp style
   // id = fix-ID + temp
 
-  int n = strlen(id) + 6;
-  id_temp = new char[n];
-  strcpy(id_temp,id);
-  strcat(id_temp,"_temp");
-
-  char **newarg = new char*[3];
-  newarg[0] = id_temp;
-  newarg[1] = group->names[igroup];
-  newarg[2] = (char *) "temp/asphere";
-
-  modify->add_compute(3,newarg);
-  delete [] newarg;
+  id_temp = utils::strdup(std::string(id) + "_temp");
+  modify->add_compute(fmt::format("{} {} temp/asphere",
+                                  id_temp,group->names[igroup]));
   tcomputeflag = 1;
 }
diff --git a/src/USER-OMP/fix_nvt_omp.cpp b/src/USER-OMP/fix_nvt_omp.cpp
index bfa2dcbe49..240825b2c6 100644
--- a/src/USER-OMP/fix_nvt_omp.cpp
+++ b/src/USER-OMP/fix_nvt_omp.cpp
@@ -11,11 +11,13 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "fix_nvt_omp.h"
+
+#include "error.h"
 #include "group.h"
 #include "modify.h"
-#include "error.h"
+
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -33,17 +35,7 @@ FixNVTOMP::FixNVTOMP(LAMMPS *lmp, int narg, char **arg) :
   // create a new compute temp style
   // id = fix-ID + temp
 
-  int n = strlen(id) + 6;
-  id_temp = new char[n];
-  strcpy(id_temp,id);
-  strcat(id_temp,"_temp");
-
-  char **newarg = new char*[3];
-  newarg[0] = id_temp;
-  newarg[1] = group->names[igroup];
-  newarg[2] = (char *) "temp";
-
-  modify->add_compute(3,newarg);
-  delete [] newarg;
+  id_temp = utils::strdup(std::string(id)+"_temp");
+  modify->add_compute(fmt::format("{} {} temp",id_temp,group->names[igroup]));
   tcomputeflag = 1;
 }
diff --git a/src/USER-OMP/fix_nvt_sllod_omp.cpp b/src/USER-OMP/fix_nvt_sllod_omp.cpp
index a665241efb..3193d58386 100644
--- a/src/USER-OMP/fix_nvt_sllod_omp.cpp
+++ b/src/USER-OMP/fix_nvt_sllod_omp.cpp
@@ -15,18 +15,21 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include "omp_compat.h"
 #include "fix_nvt_sllod_omp.h"
-#include <cstring>
-#include "math_extra.h"
+
 #include "atom.h"
-#include "group.h"
-#include "modify.h"
+#include "compute.h"
+#include "domain.h"
+#include "error.h"
 #include "fix.h"
 #include "fix_deform.h"
-#include "compute.h"
-#include "error.h"
-#include "domain.h"
+#include "group.h"
+#include "math_extra.h"
+#include "modify.h"
+
+#include <cstring>
+
+#include "omp_compat.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -51,18 +54,9 @@ FixNVTSllodOMP::FixNVTSllodOMP(LAMMPS *lmp, int narg, char **arg) :
   // create a new compute temp style
   // id = fix-ID + temp
 
-  int n = strlen(id) + 6;
-  id_temp = new char[n];
-  strcpy(id_temp,id);
-  strcat(id_temp,"_temp");
-
-  char **newarg = new char*[3];
-  newarg[0] = id_temp;
-  newarg[1] = group->names[igroup];
-  newarg[2] = (char *) "temp/deform";
-
-  modify->add_compute(3,newarg);
-  delete [] newarg;
+  id_temp = utils::strdup(std::string(id) + "_temp");
+  modify->add_compute(fmt::format("{} {} temp/deform",
+                                  id_temp,group->names[igroup]));
   tcomputeflag = 1;
 }
 
@@ -82,7 +76,7 @@ void FixNVTSllodOMP::init()
 
   int i;
   for (i = 0; i < modify->nfix; i++)
-    if (strncmp(modify->fix[i]->style,"deform",6) == 0) {
+    if (utils::strmatch(modify->fix[i]->style,"^deform")) {
       if (((FixDeform *) modify->fix[i])->remapflag != Domain::V_REMAP)
         error->all(FLERR,"Using fix nvt/sllod/omp with inconsistent fix "
                    "deform remap option");
diff --git a/src/USER-OMP/fix_nvt_sphere_omp.cpp b/src/USER-OMP/fix_nvt_sphere_omp.cpp
index 680ddd7f17..d53d9ec32d 100644
--- a/src/USER-OMP/fix_nvt_sphere_omp.cpp
+++ b/src/USER-OMP/fix_nvt_sphere_omp.cpp
@@ -11,11 +11,11 @@
    See the README file in the top-level LAMMPS directory.
 ------------------------------------------------------------------------- */
 
-#include <cstring>
 #include "fix_nvt_sphere_omp.h"
+
+#include "error.h"
 #include "group.h"
 #include "modify.h"
-#include "error.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -33,17 +33,8 @@ FixNVTSphereOMP::FixNVTSphereOMP(LAMMPS *lmp, int narg, char **arg) :
   // create a new compute temp style
   // id = fix-ID + temp
 
-  int n = strlen(id) + 6;
-  id_temp = new char[n];
-  strcpy(id_temp,id);
-  strcat(id_temp,"_temp");
-
-  char **newarg = new char*[3];
-  newarg[0] = id_temp;
-  newarg[1] = group->names[igroup];
-  newarg[2] = (char *) "temp/sphere";
-
-  modify->add_compute(3,newarg);
-  delete [] newarg;
+  id_temp = utils::strdup(std::string(id) + "_temp");
+  modify->add_compute(fmt::format("{} {} temp/sphere",
+                                  id_temp,group->names[igroup]));
   tcomputeflag = 1;
 }
diff --git a/src/USER-OMP/fix_omp.cpp b/src/USER-OMP/fix_omp.cpp
index 23671f4c7e..ccc86325db 100644
--- a/src/USER-OMP/fix_omp.cpp
+++ b/src/USER-OMP/fix_omp.cpp
@@ -203,9 +203,9 @@ void FixOMP::init()
     thr[i]->_timer_active=-1;
   }
 
-  if ((strstr(update->integrate_style,"respa") != nullptr)
-      && (strstr(update->integrate_style,"respa/omp") == nullptr))
-    error->all(FLERR,"Need to use respa/omp for r-RESPA with /omp styles");
+  if (utils::strmatch(update->integrate_style,"^respa")
+      && !utils::strmatch(update->integrate_style,"^respa/omp"))
+    error->all(FLERR,"Must use respa/omp for r-RESPA with /omp styles");
 
   if (force->pair && force->pair->compute_flag) _pair_compute_flag = true;
   else _pair_compute_flag = false;
diff --git a/src/USER-OMP/fix_qeq_comb_omp.cpp b/src/USER-OMP/fix_qeq_comb_omp.cpp
index aceff62ebc..6844729e92 100644
--- a/src/USER-OMP/fix_qeq_comb_omp.cpp
+++ b/src/USER-OMP/fix_qeq_comb_omp.cpp
@@ -58,7 +58,7 @@ void FixQEQCombOMP::init()
     error->all(FLERR,"Must use pair_style comb or "
                "comb/omp with fix qeq/comb/omp");
 
-  if (strstr(update->integrate_style,"respa")) {
+  if (utils::strmatch(update->integrate_style,"^respa")) {
     ilevel_respa = ((Respa *) update->integrate)->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
diff --git a/src/USER-OMP/fix_rigid_nph_omp.cpp b/src/USER-OMP/fix_rigid_nph_omp.cpp
index cb59ad0828..80bfbe8141 100644
--- a/src/USER-OMP/fix_rigid_nph_omp.cpp
+++ b/src/USER-OMP/fix_rigid_nph_omp.cpp
@@ -18,9 +18,9 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_rigid_nph_omp.h"
-#include <cstring>
-#include "modify.h"
+
 #include "error.h"
+#include "modify.h"
 
 using namespace LAMMPS_NS;
 
@@ -57,34 +57,15 @@ FixRigidNPHOMP::FixRigidNPHOMP(LAMMPS *lmp, int narg, char **arg) :
   // compute group = all since pressure is always global (group all)
   //   and thus its KE/temperature contribution should use group all
 
-  int n = strlen(id) + 6;
-  id_temp = new char[n];
-  strcpy(id_temp,id);
-  strcat(id_temp,"_temp");
-
-  char **newarg = new char*[3];
-  newarg[0] = id_temp;
-  newarg[1] = (char *) "all";
-  newarg[2] = (char *) "temp";
-  modify->add_compute(3,newarg);
-  delete [] newarg;
+  id_temp = utils::strdup(std::string(id) + "_temp");
+  modify->add_compute(fmt::format("{} all temp",id_temp));
   tcomputeflag = 1;
 
   // create a new compute pressure style
   // id = fix-ID + press, compute group = all
   // pass id_temp as 4th arg to pressure constructor
 
-  n = strlen(id) + 7;
-  id_press = new char[n];
-  strcpy(id_press,id);
-  strcat(id_press,"_press");
-
-  newarg = new char*[4];
-  newarg[0] = id_press;
-  newarg[1] = (char *) "all";
-  newarg[2] = (char *) "pressure";
-  newarg[3] = id_temp;
-  modify->add_compute(4,newarg);
-  delete [] newarg;
+  id_press = utils::strdup(std::string(id) + "_press");
+  modify->add_compute(fmt::format("{} all pressure {}",id_press, id_temp));
   pcomputeflag = 1;
 }
diff --git a/src/USER-OMP/fix_rigid_npt_omp.cpp b/src/USER-OMP/fix_rigid_npt_omp.cpp
index f496dd0a11..f832dda618 100644
--- a/src/USER-OMP/fix_rigid_npt_omp.cpp
+++ b/src/USER-OMP/fix_rigid_npt_omp.cpp
@@ -18,9 +18,9 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_rigid_npt_omp.h"
-#include <cstring>
-#include "modify.h"
+
 #include "error.h"
+#include "modify.h"
 
 using namespace LAMMPS_NS;
 
@@ -67,36 +67,17 @@ FixRigidNPTOMP::FixRigidNPTOMP(LAMMPS *lmp, int narg, char **arg) :
   // create a new compute temp style
   // id = fix-ID + temp
   // compute group = all since pressure is always global (group all)
-  //   and thus its KE/temperature contribution should use group all
+  // and thus its KE/temperature contribution should use group all
 
-  int n = strlen(id) + 6;
-  id_temp = new char[n];
-  strcpy(id_temp,id);
-  strcat(id_temp,"_temp");
-
-  char **newarg = new char*[3];
-  newarg[0] = id_temp;
-  newarg[1] = (char *) "all";
-  newarg[2] = (char *) "temp";
-  modify->add_compute(3,newarg);
-  delete [] newarg;
+  id_temp = utils::strdup(std::string(id) + "_temp");
+  modify->add_compute(fmt::format("{} all temp",id_temp));
   tcomputeflag = 1;
 
   // create a new compute pressure style
   // id = fix-ID + press, compute group = all
   // pass id_temp as 4th arg to pressure constructor
 
-  n = strlen(id) + 7;
-  id_press = new char[n];
-  strcpy(id_press,id);
-  strcat(id_press,"_press");
-
-  newarg = new char*[4];
-  newarg[0] = id_press;
-  newarg[1] = (char *) "all";
-  newarg[2] = (char *) "pressure";
-  newarg[3] = id_temp;
-  modify->add_compute(4,newarg);
-  delete [] newarg;
+  id_press = utils::strdup(std::string(id) + "_press");
+  modify->add_compute(fmt::format("{} all pressure {}",id_press, id_temp));
   pcomputeflag = 1;
 }
diff --git a/src/USER-OMP/improper_cossq_omp.cpp b/src/USER-OMP/improper_cossq_omp.cpp
index 85d1f051fa..525cb48652 100644
--- a/src/USER-OMP/improper_cossq_omp.cpp
+++ b/src/USER-OMP/improper_cossq_omp.cpp
@@ -15,18 +15,19 @@
    Contributing author: Axel Kohlmeyer (Temple U)
 ------------------------------------------------------------------------- */
 
-#include "omp_compat.h"
-#include <cmath>
 #include "improper_cossq_omp.h"
+
 #include "atom.h"
 #include "comm.h"
-#include "neighbor.h"
-
-#include "force.h"
-#include "update.h"
 #include "error.h"
-
+#include "force.h"
+#include "neighbor.h"
 #include "suffix.h"
+#include "update.h"
+
+#include <cmath>
+
+#include "omp_compat.h"
 using namespace LAMMPS_NS;
 
 #define TOLERANCE 0.05
@@ -127,7 +128,6 @@ void ImproperCossqOMP::eval(int nfrom, int nto, ThrData * const thr)
     /* Check that cos(phi) is in the correct limits. */
     if (cosphi > 1.0 + TOLERANCE || cosphi < (-1.0 - TOLERANCE)) {
       int me = comm->me;
-
       if (screen) {
         char str[128];
         sprintf(str,"Improper problem: %d/%d " BIGINT_FORMAT " "
@@ -145,126 +145,125 @@ void ImproperCossqOMP::eval(int nfrom, int nto, ThrData * const thr)
         fprintf(screen,"  4th atom: %d %g %g %g\n",
                 me,x[i4].x,x[i4].y,x[i4].z);
       }
-
-
-      /* Apply corrections to round-off errors. */
-      if (cosphi > 1.0)  cosphi -= SMALL;
-      if (cosphi < -1.0) cosphi += SMALL;
-
-      /* Calculate the angle: */
-      double torangle = acos(cosphi);
-      cosphi = cos(torangle - chi[type]);
-
-      if (EFLAG) eimproper = 0.5 * k[type] * cosphi * cosphi;
-
-      /*
-        printf("The tags: %d-%d-%d-%d, of type %d .\n",atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4],type);
-        printf("The ji vector: %f, %f, %f.\nThe lk vector: %f, %f, %f.\n", vb1x,vb1y,vb1z,vb3x,vb3y,vb3z);
-        printf("The cosine of the angle: %-1.16e.\n", cosphi);
-        printf("The energy of the improper: %-1.16e with prefactor %-1.16e.\n", eimproper, 0.5*k[type]);
-      */
-
-      /* Work out forces. */
-      angfac = - k[type] * cosphi;
-
-      cjiji = rjisq;
-      clklk = rlksq;
-      /*CLKJI = RXLK * RXJI + RYLK * RYJI + RZLK * RZJI */
-      clkji = vb3x*vb1x + vb3y*vb1y + vb3z*vb1z;
-
-      /*CFACT1 = CLKLK * CJIJI
-        CFACT1 = SQRT(CFACT1)
-        CFACT1 = ANGFAC / CFACT1*/
-      cfact1 = angfac / sqrt(clklk * cjiji);
-      /*CFACT2 = CLKJI / CLKLK*/
-      cfact2 = clkji / clklk;
-      /*CFACT3 = CLKJI / CJIJI*/
-      cfact3 = clkji / cjiji;
-
-      /*FIX = -RXLK + CFACT3 * RXJI
-        FIY = -RYLK + CFACT3 * RYJI
-        FIZ = -RZLK + CFACT3 * RZJI*/
-      f1[0] = - vb3x + cfact3 * vb1x;
-      f1[1] = - vb3y + cfact3 * vb1y;
-      f1[2] = - vb3z + cfact3 * vb1z;
-
-      /*FJX = -FIX
-        FJY = -FIY
-        FJZ = -FIZ*/
-      f2[0] = - f1[0];
-      f2[1] = - f1[1];
-      f2[2] = - f1[2];
-
-      /*FKX = CFACT2 * RXLK - RXJI
-        FKY = CFACT2 * RYLK - RYJI
-        FKZ = CFACT2 * RZLK - RZJI*/
-      f3[0] = cfact2 * vb3x - vb1x;
-      f3[1] = cfact2 * vb3y - vb1y;
-      f3[2] = cfact2 * vb3z - vb1z;
-
-      /*FLX = -FKX
-        FLY = -FKY
-        FLZ = -FKZ*/
-      f4[0] = - f3[0];
-      f4[1] = - f3[1];
-      f4[2] = - f3[2];
-
-      /*FIX = FIX * CFACT1
-        FIY = FIY * CFACT1
-        FIZ = FIZ * CFACT1*/
-      f1[0] *= cfact1;
-      f1[1] *= cfact1;
-      f1[2] *= cfact1;
-
-      /*FJX = FJX * CFACT1
-        FJY = FJY * CFACT1
-        FJZ = FJZ * CFACT1*/
-      f2[0] *= cfact1;
-      f2[1] *= cfact1;
-      f2[2] *= cfact1;
-
-      /*FKX = FKX * CFACT1
-        FKY = FKY * CFACT1
-        FKZ = FKZ * CFACT1*/
-      f3[0] *= cfact1;
-      f3[1] *= cfact1;
-      f3[2] *= cfact1;
-
-      /*FLX = FLX * CFACT1
-        FLY = FLY * CFACT1
-        FLZ = FLZ * CFACT1*/
-      f4[0] *= cfact1;
-      f4[1] *= cfact1;
-      f4[2] *= cfact1;
-
-      /* Apply force to each of 4 atoms */
-      if (NEWTON_BOND || i1 < nlocal) {
-        f[i1].x += f1[0];
-        f[i1].y += f1[1];
-        f[i1].z += f1[2];
-      }
-
-      if (NEWTON_BOND || i2 < nlocal) {
-        f[i2].x += f2[0];
-        f[i2].y += f2[1];
-        f[i2].z += f2[2];
-      }
-
-      if (NEWTON_BOND || i3 < nlocal) {
-        f[i3].x += f3[0];
-        f[i3].y += f3[1];
-        f[i3].z += f3[2];
-      }
-
-      if (NEWTON_BOND || i4 < nlocal) {
-        f[i4].x += f4[0];
-        f[i4].y += f4[1];
-        f[i4].z += f4[2];
-      }
-
-      if (EVFLAG)
-        ev_tally_thr(this,i1,i2,i3,i4,nlocal,NEWTON_BOND,eimproper,f1,f3,f4,
-                     -vb1x,-vb1y,-vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z,thr);
     }
+
+    /* Apply corrections to round-off errors. */
+    if (cosphi > 1.0)  cosphi -= SMALL;
+    if (cosphi < -1.0) cosphi += SMALL;
+
+    /* Calculate the angle: */
+    double torangle = acos(cosphi);
+    cosphi = cos(torangle - chi[type]);
+
+    if (EFLAG) eimproper = 0.5 * k[type] * cosphi * cosphi;
+
+    /*
+      printf("The tags: %d-%d-%d-%d, of type %d .\n",atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4],type);
+      printf("The ji vector: %f, %f, %f.\nThe lk vector: %f, %f, %f.\n", vb1x,vb1y,vb1z,vb3x,vb3y,vb3z);
+      printf("The cosine of the angle: %-1.16e.\n", cosphi);
+      printf("The energy of the improper: %-1.16e with prefactor %-1.16e.\n", eimproper, 0.5*k[type]);
+    */
+
+    /* Work out forces. */
+    angfac = - k[type] * cosphi;
+
+    cjiji = rjisq;
+    clklk = rlksq;
+    /*CLKJI = RXLK * RXJI + RYLK * RYJI + RZLK * RZJI */
+    clkji = vb3x*vb1x + vb3y*vb1y + vb3z*vb1z;
+
+    /*CFACT1 = CLKLK * CJIJI
+      CFACT1 = SQRT(CFACT1)
+      CFACT1 = ANGFAC / CFACT1*/
+    cfact1 = angfac / sqrt(clklk * cjiji);
+    /*CFACT2 = CLKJI / CLKLK*/
+    cfact2 = clkji / clklk;
+    /*CFACT3 = CLKJI / CJIJI*/
+    cfact3 = clkji / cjiji;
+
+    /*FIX = -RXLK + CFACT3 * RXJI
+      FIY = -RYLK + CFACT3 * RYJI
+      FIZ = -RZLK + CFACT3 * RZJI*/
+    f1[0] = - vb3x + cfact3 * vb1x;
+    f1[1] = - vb3y + cfact3 * vb1y;
+    f1[2] = - vb3z + cfact3 * vb1z;
+
+    /*FJX = -FIX
+      FJY = -FIY
+      FJZ = -FIZ*/
+    f2[0] = - f1[0];
+    f2[1] = - f1[1];
+    f2[2] = - f1[2];
+
+    /*FKX = CFACT2 * RXLK - RXJI
+      FKY = CFACT2 * RYLK - RYJI
+      FKZ = CFACT2 * RZLK - RZJI*/
+    f3[0] = cfact2 * vb3x - vb1x;
+    f3[1] = cfact2 * vb3y - vb1y;
+    f3[2] = cfact2 * vb3z - vb1z;
+
+    /*FLX = -FKX
+      FLY = -FKY
+      FLZ = -FKZ*/
+    f4[0] = - f3[0];
+    f4[1] = - f3[1];
+    f4[2] = - f3[2];
+
+    /*FIX = FIX * CFACT1
+      FIY = FIY * CFACT1
+      FIZ = FIZ * CFACT1*/
+    f1[0] *= cfact1;
+    f1[1] *= cfact1;
+    f1[2] *= cfact1;
+
+    /*FJX = FJX * CFACT1
+      FJY = FJY * CFACT1
+      FJZ = FJZ * CFACT1*/
+    f2[0] *= cfact1;
+    f2[1] *= cfact1;
+    f2[2] *= cfact1;
+
+    /*FKX = FKX * CFACT1
+      FKY = FKY * CFACT1
+      FKZ = FKZ * CFACT1*/
+    f3[0] *= cfact1;
+    f3[1] *= cfact1;
+    f3[2] *= cfact1;
+
+    /*FLX = FLX * CFACT1
+      FLY = FLY * CFACT1
+      FLZ = FLZ * CFACT1*/
+    f4[0] *= cfact1;
+    f4[1] *= cfact1;
+    f4[2] *= cfact1;
+
+    /* Apply force to each of 4 atoms */
+    if (NEWTON_BOND || i1 < nlocal) {
+      f[i1].x += f1[0];
+      f[i1].y += f1[1];
+      f[i1].z += f1[2];
+    }
+
+    if (NEWTON_BOND || i2 < nlocal) {
+      f[i2].x += f2[0];
+      f[i2].y += f2[1];
+      f[i2].z += f2[2];
+    }
+
+    if (NEWTON_BOND || i3 < nlocal) {
+      f[i3].x += f3[0];
+      f[i3].y += f3[1];
+      f[i3].z += f3[2];
+    }
+
+    if (NEWTON_BOND || i4 < nlocal) {
+      f[i4].x += f4[0];
+      f[i4].y += f4[1];
+      f[i4].z += f4[2];
+    }
+
+    if (EVFLAG)
+      ev_tally_thr(this,i1,i2,i3,i4,nlocal,NEWTON_BOND,eimproper,f1,f3,f4,
+                     -vb1x,-vb1y,-vb1z,vb2x,vb2y,vb2z,vb3x,vb3y,vb3z,thr);
   }
 }
diff --git a/src/USER-OMP/pair_agni_omp.cpp b/src/USER-OMP/pair_agni_omp.cpp
index 02a6126e03..258c833cdf 100644
--- a/src/USER-OMP/pair_agni_omp.cpp
+++ b/src/USER-OMP/pair_agni_omp.cpp
@@ -101,7 +101,7 @@ void PairAGNIOMP::eval(int iifrom, int iito, ThrData * const thr)
     ztmp = x[i].z;
     fxtmp = fytmp = fztmp = 0.0;
 
-    const Param &iparam = params[elem2param[itype]];
+    const Param &iparam = params[elem1param[itype]];
     Vx = new double[iparam.numeta];
     Vy = new double[iparam.numeta];
     Vz = new double[iparam.numeta];
diff --git a/src/USER-OMP/pair_comb_omp.cpp b/src/USER-OMP/pair_comb_omp.cpp
index ea8307eda7..52c8855738 100644
--- a/src/USER-OMP/pair_comb_omp.cpp
+++ b/src/USER-OMP/pair_comb_omp.cpp
@@ -88,7 +88,7 @@ void PairCombOMP::eval(int iifrom, int iito, ThrData * const thr)
   int i,j,k,ii,jj,kk,jnum,iparam_i;
   tagint itag,jtag;
   int itype,jtype,ktype,iparam_ij,iparam_ijk;
-  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,ecoul,fpair;
+  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
   double rsq,rsq1,rsq2;
   double delr1[3],delr2[3],fi[3],fj[3],fk[3];
   double zeta_ij,prefactor;
@@ -102,7 +102,7 @@ void PairCombOMP::eval(int iifrom, int iito, ThrData * const thr)
   double vionij,fvionij,sr1,sr2,sr3,Eov,Fov;
   int sht_jnum, *sht_jlist, nj;
 
-  evdwl = ecoul = 0.0;
+  evdwl = 0.0;
 
   const double * const * const x = atom->x;
   double * const * const f = thr->get_f();
@@ -139,7 +139,7 @@ void PairCombOMP::eval(int iifrom, int iito, ThrData * const thr)
     iq = q[i];
     NCo[i] = 0;
     nj = 0;
-    iparam_i = elem2param[itype][itype][itype];
+    iparam_i = elem3param[itype][itype][itype];
 
     // self energy, only on i atom
 
@@ -180,7 +180,7 @@ void PairCombOMP::eval(int iifrom, int iito, ThrData * const thr)
       delz = ztmp - x[j][2];
       rsq = delx*delx + dely*dely + delz*delz;
 
-      iparam_ij = elem2param[itype][jtype][jtype];
+      iparam_ij = elem3param[itype][jtype][jtype];
 
       // long range q-dependent
 
@@ -242,7 +242,7 @@ void PairCombOMP::eval(int iifrom, int iito, ThrData * const thr)
       for (jj = 0; jj < sht_jnum; jj++) {
         j = sht_jlist[jj];
         jtype = map[type[j]];
-        iparam_ij = elem2param[itype][jtype][jtype];
+        iparam_ij = elem3param[itype][jtype][jtype];
 
         if (params[iparam_ij].hfocor > 0.0) {
           delr1[0] = x[j][0] - xtmp;
@@ -264,7 +264,7 @@ void PairCombOMP::eval(int iifrom, int iito, ThrData * const thr)
       j = sht_jlist[jj];
 
       jtype = map[type[j]];
-      iparam_ij = elem2param[itype][jtype][jtype];
+      iparam_ij = elem3param[itype][jtype][jtype];
 
       // this Qj for q-dependent BSi
 
@@ -288,7 +288,7 @@ void PairCombOMP::eval(int iifrom, int iito, ThrData * const thr)
         k = sht_jlist[kk];
         if (j == k) continue;
         ktype = map[type[k]];
-        iparam_ijk = elem2param[itype][jtype][ktype];
+        iparam_ijk = elem3param[itype][jtype][ktype];
 
         delr2[0] = x[k][0] - xtmp;
         delr2[1] = x[k][1] - ytmp;
@@ -332,7 +332,7 @@ void PairCombOMP::eval(int iifrom, int iito, ThrData * const thr)
         k = sht_jlist[kk];
         if (j == k) continue;
         ktype = map[type[k]];
-        iparam_ijk = elem2param[itype][jtype][ktype];
+        iparam_ijk = elem3param[itype][jtype][ktype];
 
         delr2[0] = x[k][0] - xtmp;
         delr2[1] = x[k][1] - ytmp;
@@ -419,7 +419,7 @@ double PairCombOMP::yasu_char(double *qf_fix, int &igroup)
 #pragma omp parallel for private(ii) LMP_DEFAULT_NONE LMP_SHARED(potal,fac11e)
 #endif
   for (ii = 0; ii < inum; ii ++) {
-    double fqi,fqj,fqij,fqji,fqjj,delr1[3];
+    double fqi,fqij,fqji,fqjj,delr1[3];
     double sr1,sr2,sr3;
     int mr1,mr2,mr3;
 
@@ -428,13 +428,13 @@ double PairCombOMP::yasu_char(double *qf_fix, int &igroup)
     int nj = 0;
 
     if (mask[i] & groupbit) {
-      fqi = fqj = fqij = fqji = fqjj = 0.0; // should not be needed.
+      fqi = fqij = fqji = fqjj = 0.0; // should not be needed.
       int itype = map[type[i]];
       const double xtmp = x[i][0];
       const double ytmp = x[i][1];
       const double ztmp = x[i][2];
       const double iq = q[i];
-      const int iparam_i = elem2param[itype][itype][itype];
+      const int iparam_i = elem3param[itype][itype][itype];
 
       // charge force from self energy
 
@@ -467,7 +467,7 @@ double PairCombOMP::yasu_char(double *qf_fix, int &igroup)
         delr1[2] = x[j][2] - ztmp;
         double rsq1 = dot3(delr1,delr1);
 
-        const int iparam_ij = elem2param[itype][jtype][jtype];
+        const int iparam_ij = elem3param[itype][jtype][jtype];
 
         // long range q-dependent
 
@@ -505,7 +505,7 @@ double PairCombOMP::yasu_char(double *qf_fix, int &igroup)
         delr1[2] = x[j][2] - ztmp;
         double rsq1 = dot3(delr1,delr1);
 
-        const int iparam_ij = elem2param[itype][jtype][jtype];
+        const int iparam_ij = elem3param[itype][jtype][jtype];
 
         if (rsq1 > params[iparam_ij].cutsq) continue;
         nj ++;
diff --git a/src/USER-OMP/pair_edip_omp.cpp b/src/USER-OMP/pair_edip_omp.cpp
index 106d038743..b2e8708305 100644
--- a/src/USER-OMP/pair_edip_omp.cpp
+++ b/src/USER-OMP/pair_edip_omp.cpp
@@ -184,7 +184,7 @@ void PairEDIPOMP::eval(int iifrom, int iito, ThrData * const thr)
         r_ij = dr_ij[0]*dr_ij[0] + dr_ij[1]*dr_ij[1] + dr_ij[2]*dr_ij[2];
 
         jtype = map[type[j]];
-        ijparam = elem2param[itype][jtype][jtype];
+        ijparam = elem3param[itype][jtype][jtype];
         if (r_ij > params[ijparam].cutsq) continue;
 
         r_ij = sqrt(r_ij);
@@ -299,7 +299,7 @@ void PairEDIPOMP::eval(int iifrom, int iito, ThrData * const thr)
       r_ij = dr_ij[0]*dr_ij[0] + dr_ij[1]*dr_ij[1] + dr_ij[2]*dr_ij[2];
 
       jtype = map[type[j]];
-      ijparam = elem2param[itype][jtype][jtype];
+      ijparam = elem3param[itype][jtype][jtype];
       if (r_ij > params[ijparam].cutsq) continue;
 
       r_ij = sqrt(r_ij);
@@ -353,7 +353,7 @@ void PairEDIPOMP::eval(int iifrom, int iito, ThrData * const thr)
           k = jlist[neighbor_k];
           k &= NEIGHMASK;
           ktype = map[type[k]];
-          ikparam = elem2param[itype][ktype][ktype];
+          ikparam = elem3param[itype][ktype][ktype];
 
           dr_ik[0] = x[k].x - xtmp;
           dr_ik[1] = x[k].y - ytmp;
diff --git a/src/USER-OMP/pair_gran_hertz_history_omp.cpp b/src/USER-OMP/pair_gran_hertz_history_omp.cpp
index 2187dcbe90..200075a316 100644
--- a/src/USER-OMP/pair_gran_hertz_history_omp.cpp
+++ b/src/USER-OMP/pair_gran_hertz_history_omp.cpp
@@ -224,6 +224,7 @@ void PairGranHertzHistoryOMP::eval(int iifrom, int iito, ThrData * const thr)
         ccel = kn*(radsum-r)*rinv - damp;
         polyhertz = sqrt((radsum-r)*radi*radj / radsum);
         ccel *= polyhertz;
+        if (limit_damping && (ccel < 0.0)) ccel = 0.0;
 
         // relative velocities
 
diff --git a/src/USER-OMP/pair_gran_hooke_history_omp.cpp b/src/USER-OMP/pair_gran_hooke_history_omp.cpp
index 7894d1e963..0ba9607bd9 100644
--- a/src/USER-OMP/pair_gran_hooke_history_omp.cpp
+++ b/src/USER-OMP/pair_gran_hooke_history_omp.cpp
@@ -223,6 +223,7 @@ void PairGranHookeHistoryOMP::eval(int iifrom, int iito, ThrData * const thr)
 
         damp = meff*gamman*vnnr*rsqinv;
         ccel = kn*(radsum-r)*rinv - damp;
+        if (limit_damping && (ccel < 0.0)) ccel = 0.0;
 
         // relative velocities
 
diff --git a/src/USER-OMP/pair_gran_hooke_omp.cpp b/src/USER-OMP/pair_gran_hooke_omp.cpp
index 08ae07c6f5..451b074fa9 100644
--- a/src/USER-OMP/pair_gran_hooke_omp.cpp
+++ b/src/USER-OMP/pair_gran_hooke_omp.cpp
@@ -197,6 +197,7 @@ void PairGranHookeOMP::eval(int iifrom, int iito, ThrData * const thr)
 
         damp = meff*gamman*vnnr*rsqinv;
         ccel = kn*(radsum-r)*rinv - damp;
+        if (limit_damping && (ccel < 0.0)) ccel = 0.0;
 
         // relative velocities
 
diff --git a/src/USER-OMP/pair_lj_relres_omp.cpp b/src/USER-OMP/pair_lj_relres_omp.cpp
new file mode 100644
index 0000000000..15f1905d0e
--- /dev/null
+++ b/src/USER-OMP/pair_lj_relres_omp.cpp
@@ -0,0 +1,194 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://lammps.sandia.gov/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   This software is distributed under the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Axel Kohlmeyer (Temple U)
+------------------------------------------------------------------------- */
+
+#include "pair_lj_relres_omp.h"
+
+#include "atom.h"
+#include "comm.h"
+#include "force.h"
+#include "neigh_list.h"
+#include "suffix.h"
+
+#include <cmath>
+
+#include "omp_compat.h"
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+PairLJRelResOMP::PairLJRelResOMP(LAMMPS *lmp) :
+  PairLJRelRes(lmp), ThrOMP(lmp, THR_PAIR)
+{
+  suffix_flag |= Suffix::OMP;
+  respa_enable = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLJRelResOMP::compute(int eflag, int vflag)
+{
+  ev_init(eflag,vflag);
+
+  const int nall = atom->nlocal + atom->nghost;
+  const int nthreads = comm->nthreads;
+  const int inum = list->inum;
+
+#if defined(_OPENMP)
+#pragma omp parallel LMP_DEFAULT_NONE LMP_SHARED(eflag,vflag)
+#endif
+  {
+    int ifrom, ito, tid;
+
+    loop_setup_thr(ifrom, ito, tid, inum, nthreads);
+    ThrData *thr = fix->get_thr(tid);
+    thr->timer(Timer::START);
+    ev_setup_thr(eflag, vflag, nall, eatom, vatom, nullptr, thr);
+
+    if (evflag) {
+      if (eflag) {
+        if (force->newton_pair) eval<1,1,1>(ifrom, ito, thr);
+        else eval<1,1,0>(ifrom, ito, thr);
+      } else {
+        if (force->newton_pair) eval<1,0,1>(ifrom, ito, thr);
+        else eval<1,0,0>(ifrom, ito, thr);
+      }
+    } else {
+      if (force->newton_pair) eval<0,0,1>(ifrom, ito, thr);
+      else eval<0,0,0>(ifrom, ito, thr);
+    }
+
+    thr->timer(Timer::PAIR);
+    reduce_thr(this, eflag, vflag, thr);
+  } // end of omp parallel region
+}
+
+template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
+void PairLJRelResOMP::eval(int iifrom, int iito, ThrData * const thr)
+{
+  int i,j,ii,jj,jnum,itype,jtype;
+  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
+  double rsq,r2inv,r6inv,forcelj,factor_lj;
+  double r,t,tsq,fskin;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  evdwl = 0.0;
+
+  const dbl3_t * _noalias const x = (dbl3_t *) atom->x[0];
+  dbl3_t * _noalias const f = (dbl3_t *) thr->get_f()[0];
+  const int * _noalias const type = atom->type;
+  const int nlocal = atom->nlocal;
+  const double * _noalias const special_lj = force->special_lj;
+  double fxtmp,fytmp,fztmp;
+
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // loop over neighbors of my atoms
+
+  for (ii = iifrom; ii < iito; ++ii) {
+
+    i = ilist[ii];
+    xtmp = x[i].x;
+    ytmp = x[i].y;
+    ztmp = x[i].z;
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+    fxtmp=fytmp=fztmp=0.0;
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_lj = special_lj[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j].x;
+      dely = ytmp - x[j].y;
+      delz = ztmp - x[j].z;
+      rsq = delx*delx + dely*dely + delz*delz;
+      jtype = type[j];
+
+      if (rsq < cutsq[itype][jtype]) {
+        r2inv = 1.0/rsq;
+        if (rsq < cutf_inner_sq[itype][jtype]) {
+          r6inv = r2inv*r2inv*r2inv;
+          forcelj = r6inv*(ljf1[itype][jtype]*r6inv-ljf2[itype][jtype]);
+        } else if (rsq < cutfsq[itype][jtype]) {
+          r = sqrt(rsq);
+          t = r - cutf_inner[itype][jtype];
+          tsq = t*t;
+          fskin = ljswf1[itype][jtype]+ljswf2[itype][jtype]*t+
+            ljswf3[itype][jtype]*tsq+ljswf4[itype][jtype]*tsq*t;
+          forcelj = fskin*r;
+        } else if (rsq < cut_inner_sq[itype][jtype]) {
+          r6inv = r2inv*r2inv*r2inv;
+          forcelj = r6inv*(lj1[itype][jtype]*r6inv-lj2[itype][jtype]);
+        } else {
+          r = sqrt(rsq);
+          t = r-cut_inner[itype][jtype];
+          tsq = t*t;
+          fskin = ljsw1[itype][jtype]+ljsw2[itype][jtype]*t+
+            ljsw3[itype][jtype]*tsq+ljsw4[itype][jtype]*tsq*t;
+          forcelj = fskin*r;
+        }
+
+        fpair = factor_lj*forcelj*r2inv;
+
+        fxtmp += delx*fpair;
+        fytmp += dely*fpair;
+        fztmp += delz*fpair;
+        if (NEWTON_PAIR || j < nlocal) {
+          f[j].x -= delx*fpair;
+          f[j].y -= dely*fpair;
+          f[j].z -= delz*fpair;
+        }
+
+        if (EFLAG) {
+          if (rsq < cutf_inner_sq[itype][jtype]) {
+            evdwl = r6inv*(ljf3[itype][jtype]*r6inv-
+                           ljf4[itype][jtype])-offsetsm[itype][jtype];
+          } else if (rsq < cutfsq[itype][jtype]) {
+            evdwl = ljswf0[itype][jtype]-ljswf1[itype][jtype]*t-
+              ljswf2[itype][jtype]*tsq/2.0-ljswf3[itype][jtype]*tsq*t/3.0-
+              ljswf4[itype][jtype]*tsq*tsq/4.0-offsetsp[itype][jtype];
+          } else if (rsq < cut_inner_sq[itype][jtype]) {
+            evdwl = r6inv*(lj3[itype][jtype]*r6inv-
+                           lj4[itype][jtype])-offset[itype][jtype];
+          } else {
+            evdwl = ljsw0[itype][jtype]-ljsw1[itype][jtype]*t-
+              ljsw2[itype][jtype]*tsq/2.0-ljsw3[itype][jtype]*tsq*t/3.0-
+              ljsw4[itype][jtype]*tsq*tsq/4.0-offset[itype][jtype];
+          }
+          evdwl *= factor_lj;
+        }
+
+        if (EVFLAG) ev_tally_thr(this,i,j,nlocal,NEWTON_PAIR,
+                                 evdwl,0.0,fpair,delx,dely,delz,thr);
+      }
+    }
+    f[i].x += fxtmp;
+    f[i].y += fytmp;
+    f[i].z += fztmp;
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+double PairLJRelResOMP::memory_usage()
+{
+  double bytes = memory_usage_thr();
+  bytes += PairLJRelRes::memory_usage();
+
+  return bytes;
+}
diff --git a/src/USER-OMP/pair_lj_relres_omp.h b/src/USER-OMP/pair_lj_relres_omp.h
new file mode 100644
index 0000000000..a367a1bc87
--- /dev/null
+++ b/src/USER-OMP/pair_lj_relres_omp.h
@@ -0,0 +1,48 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Axel Kohlmeyer (Temple U)
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(lj/relres/omp,PairLJRelResOMP)
+
+#else
+
+#ifndef LMP_PAIR_LJ_RELRES_OMP_H
+#define LMP_PAIR_LJ_RELRES_OMP_H
+
+#include "pair_lj_relres.h"
+#include "thr_omp.h"
+
+namespace LAMMPS_NS {
+
+class PairLJRelResOMP : public PairLJRelRes, public ThrOMP {
+
+ public:
+  PairLJRelResOMP(class LAMMPS *);
+
+  virtual void compute(int, int);
+  virtual double memory_usage();
+
+ private:
+  template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
+  void eval(int ifrom, int ito, ThrData * const thr);
+};
+
+}
+
+#endif
+#endif
diff --git a/src/USER-OMP/pair_sw_omp.cpp b/src/USER-OMP/pair_sw_omp.cpp
index 92d0d0c15a..28e450f517 100644
--- a/src/USER-OMP/pair_sw_omp.cpp
+++ b/src/USER-OMP/pair_sw_omp.cpp
@@ -121,7 +121,7 @@ void PairSWOMP::eval(int iifrom, int iito, ThrData * const thr)
       rsq = delx*delx + dely*dely + delz*delz;
 
       jtype = map[type[j]];
-      ijparam = elem2param[itype][jtype][jtype];
+      ijparam = elem3param[itype][jtype][jtype];
       if (rsq >= params[ijparam].cutsq) {
         continue;
       } else {
@@ -161,7 +161,7 @@ void PairSWOMP::eval(int iifrom, int iito, ThrData * const thr)
     for (jj = 0; jj < jnumm1; jj++) {
       j = neighshort_thr[jj];
       jtype = map[type[j]];
-      ijparam = elem2param[itype][jtype][jtype];
+      ijparam = elem3param[itype][jtype][jtype];
       delr1[0] = x[j].x - xtmp;
       delr1[1] = x[j].y - ytmp;
       delr1[2] = x[j].z - ztmp;
@@ -173,8 +173,8 @@ void PairSWOMP::eval(int iifrom, int iito, ThrData * const thr)
       for (kk = jj+1; kk < numshort; kk++) {
         k = neighshort_thr[kk];
         ktype = map[type[k]];
-        ikparam = elem2param[itype][ktype][ktype];
-        ijkparam = elem2param[itype][jtype][ktype];
+        ikparam = elem3param[itype][ktype][ktype];
+        ijkparam = elem3param[itype][jtype][ktype];
 
         delr2[0] = x[k].x - xtmp;
         delr2[1] = x[k].y - ytmp;
diff --git a/src/USER-OMP/pair_tersoff_mod_c_omp.cpp b/src/USER-OMP/pair_tersoff_mod_c_omp.cpp
index c6947bbde7..8f255ee1ba 100644
--- a/src/USER-OMP/pair_tersoff_mod_c_omp.cpp
+++ b/src/USER-OMP/pair_tersoff_mod_c_omp.cpp
@@ -157,7 +157,7 @@ void PairTersoffMODCOMP::eval(int iifrom, int iito, ThrData * const thr)
         rsq = rsqtmp;
       }
 
-      iparam_ij = elem2param[itype][jtype][jtype];
+      iparam_ij = elem3param[itype][jtype][jtype];
       if (rsq > params[iparam_ij].cutsq) continue;
 
       repulsive(&params[iparam_ij],rsq,fpair,EFLAG,evdwl);
@@ -185,7 +185,7 @@ void PairTersoffMODCOMP::eval(int iifrom, int iito, ThrData * const thr)
       j = jlist[jj];
       j &= NEIGHMASK;
       jtype = map[type[j]];
-      iparam_ij = elem2param[itype][jtype][jtype];
+      iparam_ij = elem3param[itype][jtype][jtype];
 
       delr1[0] = x[j].x - xtmp;
       delr1[1] = x[j].y - ytmp;
@@ -210,7 +210,7 @@ void PairTersoffMODCOMP::eval(int iifrom, int iito, ThrData * const thr)
         k = jlist[kk];
         k &= NEIGHMASK;
         ktype = map[type[k]];
-        iparam_ijk = elem2param[itype][jtype][ktype];
+        iparam_ijk = elem3param[itype][jtype][ktype];
 
         delr2[0] = x[k].x - xtmp;
         delr2[1] = x[k].y - ytmp;
@@ -251,7 +251,7 @@ void PairTersoffMODCOMP::eval(int iifrom, int iito, ThrData * const thr)
         k = jlist[kk];
         k &= NEIGHMASK;
         ktype = map[type[k]];
-        iparam_ijk = elem2param[itype][jtype][ktype];
+        iparam_ijk = elem3param[itype][jtype][ktype];
 
         delr2[0] = x[k].x - xtmp;
         delr2[1] = x[k].y - ytmp;
diff --git a/src/USER-OMP/pair_tersoff_mod_omp.cpp b/src/USER-OMP/pair_tersoff_mod_omp.cpp
index e689803c38..454a387982 100644
--- a/src/USER-OMP/pair_tersoff_mod_omp.cpp
+++ b/src/USER-OMP/pair_tersoff_mod_omp.cpp
@@ -159,7 +159,7 @@ void PairTersoffMODOMP::eval(int iifrom, int iito, ThrData * const thr)
         rsq = rsqtmp;
       }
 
-      iparam_ij = elem2param[itype][jtype][jtype];
+      iparam_ij = elem3param[itype][jtype][jtype];
       if (rsq > params[iparam_ij].cutsq) continue;
 
       repulsive(&params[iparam_ij],rsq,fpair,EFLAG,evdwl);
@@ -187,7 +187,7 @@ void PairTersoffMODOMP::eval(int iifrom, int iito, ThrData * const thr)
       j = jlist[jj];
       j &= NEIGHMASK;
       jtype = map[type[j]];
-      iparam_ij = elem2param[itype][jtype][jtype];
+      iparam_ij = elem3param[itype][jtype][jtype];
 
       delr1[0] = x[j].x - xtmp;
       delr1[1] = x[j].y - ytmp;
@@ -212,7 +212,7 @@ void PairTersoffMODOMP::eval(int iifrom, int iito, ThrData * const thr)
         k = jlist[kk];
         k &= NEIGHMASK;
         ktype = map[type[k]];
-        iparam_ijk = elem2param[itype][jtype][ktype];
+        iparam_ijk = elem3param[itype][jtype][ktype];
 
         delr2[0] = x[k].x - xtmp;
         delr2[1] = x[k].y - ytmp;
@@ -253,7 +253,7 @@ void PairTersoffMODOMP::eval(int iifrom, int iito, ThrData * const thr)
         k = jlist[kk];
         k &= NEIGHMASK;
         ktype = map[type[k]];
-        iparam_ijk = elem2param[itype][jtype][ktype];
+        iparam_ijk = elem3param[itype][jtype][ktype];
 
         delr2[0] = x[k].x - xtmp;
         delr2[1] = x[k].y - ytmp;
diff --git a/src/USER-OMP/pair_tersoff_omp.cpp b/src/USER-OMP/pair_tersoff_omp.cpp
index 7fb3c70d78..c12e3b9859 100644
--- a/src/USER-OMP/pair_tersoff_omp.cpp
+++ b/src/USER-OMP/pair_tersoff_omp.cpp
@@ -173,7 +173,7 @@ void PairTersoffOMP::eval(int iifrom, int iito, ThrData * const thr)
       }
 
       jtype = map[type[j]];
-      iparam_ij = elem2param[itype][jtype][jtype];
+      iparam_ij = elem3param[itype][jtype][jtype];
       if (rsq >= params[iparam_ij].cutsq) continue;
 
       repulsive(&params[iparam_ij],rsq,fpair,EFLAG,evdwl);
@@ -200,7 +200,7 @@ void PairTersoffOMP::eval(int iifrom, int iito, ThrData * const thr)
     for (jj = 0; jj < numshort; jj++) {
       j = neighshort_thr[jj];
       jtype = map[type[j]];
-      iparam_ij = elem2param[itype][jtype][jtype];
+      iparam_ij = elem3param[itype][jtype][jtype];
 
       delr1[0] = x[j].x - xtmp;
       delr1[1] = x[j].y - ytmp;
@@ -224,7 +224,7 @@ void PairTersoffOMP::eval(int iifrom, int iito, ThrData * const thr)
         if (jj == kk) continue;
         k = neighshort_thr[kk];
         ktype = map[type[k]];
-        iparam_ijk = elem2param[itype][jtype][ktype];
+        iparam_ijk = elem3param[itype][jtype][ktype];
 
         delr2[0] = x[k].x - xtmp;
         delr2[1] = x[k].y - ytmp;
@@ -264,7 +264,7 @@ void PairTersoffOMP::eval(int iifrom, int iito, ThrData * const thr)
         if (jj == kk) continue;
         k = neighshort_thr[kk];
         ktype = map[type[k]];
-        iparam_ijk = elem2param[itype][jtype][ktype];
+        iparam_ijk = elem3param[itype][jtype][ktype];
 
         delr2[0] = x[k].x - xtmp;
         delr2[1] = x[k].y - ytmp;
diff --git a/src/USER-OMP/pair_tersoff_table_omp.cpp b/src/USER-OMP/pair_tersoff_table_omp.cpp
index 2e52492491..02752c8577 100644
--- a/src/USER-OMP/pair_tersoff_table_omp.cpp
+++ b/src/USER-OMP/pair_tersoff_table_omp.cpp
@@ -154,7 +154,7 @@ void PairTersoffTableOMP::eval(int iifrom, int iito, ThrData * const thr)
       r_ij = dr_ij[0]*dr_ij[0] + dr_ij[1]*dr_ij[1] + dr_ij[2]*dr_ij[2];
 
       jtype = map[type[j]];
-      ijparam = elem2param[itype][jtype][jtype];
+      ijparam = elem3param[itype][jtype][jtype];
 
       if (r_ij > params[ijparam].cutsq) continue;
 
@@ -185,8 +185,8 @@ void PairTersoffTableOMP::eval(int iifrom, int iito, ThrData * const thr)
         k = jlist[neighbor_k];
         k &= NEIGHMASK;
         ktype = map[type[k]];
-        ikparam = elem2param[itype][ktype][ktype];
-        ijkparam = elem2param[itype][jtype][ktype];
+        ikparam = elem3param[itype][ktype][ktype];
+        ijkparam = elem3param[itype][jtype][ktype];
 
         dr_ik[0] = xtmp -x[k].x;
         dr_ik[1] = ytmp -x[k].y;
@@ -241,7 +241,7 @@ void PairTersoffTableOMP::eval(int iifrom, int iito, ThrData * const thr)
       r_ij = dr_ij[0]*dr_ij[0] + dr_ij[1]*dr_ij[1] + dr_ij[2]*dr_ij[2];
 
       jtype = map[type[j]];
-      ijparam = elem2param[itype][jtype][jtype];
+      ijparam = elem3param[itype][jtype][jtype];
 
       if (r_ij > params[ijparam].cutsq) continue;
 
@@ -285,8 +285,8 @@ void PairTersoffTableOMP::eval(int iifrom, int iito, ThrData * const thr)
         k = jlist[neighbor_k];
         k &= NEIGHMASK;
         ktype = map[type[k]];
-        ikparam = elem2param[itype][ktype][ktype];
-        ijkparam = elem2param[itype][jtype][ktype];
+        ikparam = elem3param[itype][ktype][ktype];
+        ijkparam = elem3param[itype][jtype][ktype];
 
         dr_ik[0] = xtmp -x[k].x;
         dr_ik[1] = ytmp -x[k].y;
@@ -310,8 +310,8 @@ void PairTersoffTableOMP::eval(int iifrom, int iito, ThrData * const thr)
         k = jlist[neighbor_k];
         k &= NEIGHMASK;
         ktype = map[type[k]];
-        ikparam = elem2param[itype][ktype][ktype];
-        ijkparam = elem2param[itype][jtype][ktype];
+        ikparam = elem3param[itype][ktype][ktype];
+        ijkparam = elem3param[itype][jtype][ktype];
 
         dr_ik[0] = xtmp -x[k].x;
         dr_ik[1] = ytmp -x[k].y;
@@ -370,8 +370,8 @@ void PairTersoffTableOMP::eval(int iifrom, int iito, ThrData * const thr)
         k = jlist[neighbor_k];
         k &= NEIGHMASK;
         ktype = map[type[k]];
-        ikparam = elem2param[itype][ktype][ktype];
-        ijkparam = elem2param[itype][jtype][ktype];
+        ikparam = elem3param[itype][ktype][ktype];
+        ijkparam = elem3param[itype][jtype][ktype];
 
         dr_ik[0] = xtmp -x[k].x;
         dr_ik[1] = ytmp -x[k].y;
@@ -436,8 +436,8 @@ void PairTersoffTableOMP::eval(int iifrom, int iito, ThrData * const thr)
         k = jlist[neighbor_k];
         k &= NEIGHMASK;
         ktype = map[type[k]];
-        ikparam = elem2param[itype][ktype][ktype];
-        ijkparam = elem2param[itype][jtype][ktype];
+        ikparam = elem3param[itype][ktype][ktype];
+        ijkparam = elem3param[itype][jtype][ktype];
 
         dr_ik[0] = xtmp -x[k].x;
         dr_ik[1] = ytmp -x[k].y;
diff --git a/src/USER-OMP/pair_vashishta_omp.cpp b/src/USER-OMP/pair_vashishta_omp.cpp
index 303de78e37..23d7235578 100644
--- a/src/USER-OMP/pair_vashishta_omp.cpp
+++ b/src/USER-OMP/pair_vashishta_omp.cpp
@@ -143,7 +143,7 @@ void PairVashishtaOMP::eval(int iifrom, int iito, ThrData * const thr)
       }
 
       jtype = map[type[j]];
-      ijparam = elem2param[itype][jtype][jtype];
+      ijparam = elem3param[itype][jtype][jtype];
       if (rsq >= params[ijparam].cutsq) continue;
 
       twobody(&params[ijparam],rsq,fpair,EFLAG,evdwl);
@@ -164,7 +164,7 @@ void PairVashishtaOMP::eval(int iifrom, int iito, ThrData * const thr)
     for (jj = 0; jj < jnumm1; jj++) {
       j = neighshort_thr[jj];
       jtype = map[type[j]];
-      ijparam = elem2param[itype][jtype][jtype];
+      ijparam = elem3param[itype][jtype][jtype];
       delr1[0] = x[j].x - xtmp;
       delr1[1] = x[j].y - ytmp;
       delr1[2] = x[j].z - ztmp;
@@ -177,8 +177,8 @@ void PairVashishtaOMP::eval(int iifrom, int iito, ThrData * const thr)
       for (kk = jj+1; kk < numshort; kk++) {
         k = neighshort_thr[kk];
         ktype = map[type[k]];
-        ikparam = elem2param[itype][ktype][ktype];
-        ijkparam = elem2param[itype][jtype][ktype];
+        ikparam = elem3param[itype][ktype][ktype];
+        ijkparam = elem3param[itype][jtype][ktype];
 
         delr2[0] = x[k].x - xtmp;
         delr2[1] = x[k].y - ytmp;
diff --git a/src/USER-OMP/pair_vashishta_table_omp.cpp b/src/USER-OMP/pair_vashishta_table_omp.cpp
index 50c985ad68..c03d827d9b 100644
--- a/src/USER-OMP/pair_vashishta_table_omp.cpp
+++ b/src/USER-OMP/pair_vashishta_table_omp.cpp
@@ -141,7 +141,7 @@ void PairVashishtaTableOMP::eval(int iifrom, int iito, ThrData * const thr)
       }
 
       jtype = map[type[j]];
-      ijparam = elem2param[itype][jtype][jtype];
+      ijparam = elem3param[itype][jtype][jtype];
       if (rsq >= params[ijparam].cutsq) continue;
 
       twobody_table(params[ijparam],rsq,fpair,EFLAG,evdwl);
@@ -162,7 +162,7 @@ void PairVashishtaTableOMP::eval(int iifrom, int iito, ThrData * const thr)
     for (jj = 0; jj < jnumm1; jj++) {
       j = neighshort_thr[jj];
       jtype = map[type[j]];
-      ijparam = elem2param[itype][jtype][jtype];
+      ijparam = elem3param[itype][jtype][jtype];
       delr1[0] = x[j].x - xtmp;
       delr1[1] = x[j].y - ytmp;
       delr1[2] = x[j].z - ztmp;
@@ -175,8 +175,8 @@ void PairVashishtaTableOMP::eval(int iifrom, int iito, ThrData * const thr)
       for (kk = jj+1; kk < numshort; kk++) {
         k = neighshort_thr[kk];
         ktype = map[type[k]];
-        ikparam = elem2param[itype][ktype][ktype];
-        ijkparam = elem2param[itype][jtype][ktype];
+        ikparam = elem3param[itype][ktype][ktype];
+        ijkparam = elem3param[itype][jtype][ktype];
 
         delr2[0] = x[k].x - xtmp;
         delr2[1] = x[k].y - ytmp;
diff --git a/src/USER-OMP/thr_data.cpp b/src/USER-OMP/thr_data.cpp
index 2935e87d04..951b9b2311 100644
--- a/src/USER-OMP/thr_data.cpp
+++ b/src/USER-OMP/thr_data.cpp
@@ -139,20 +139,6 @@ void ThrData::init_adp(int nall, double *rho, double **mu, double **lambda)
 
 /* ---------------------------------------------------------------------- */
 
-void ThrData::init_cdeam(int nall, double *rho, double *rhoB, double *D_values)
-{
-  init_eam(nall, rho);
-
-  if (nall >= 0 && rhoB && D_values) {
-    _rhoB = rhoB + _tid*nall;
-    _D_values = D_values + _tid*nall;
-    memset(_rhoB, 0, nall*sizeof(double));
-    memset(_D_values, 0, nall*sizeof(double));
-  }
-}
-
-/* ---------------------------------------------------------------------- */
-
 void ThrData::init_eim(int nall, double *rho, double *fp)
 {
   init_eam(nall, rho);
diff --git a/src/USER-OMP/thr_data.h b/src/USER-OMP/thr_data.h
index c942083ef5..685040f0b8 100644
--- a/src/USER-OMP/thr_data.h
+++ b/src/USER-OMP/thr_data.h
@@ -52,7 +52,6 @@ class ThrData {
 
   // setup and erase per atom arrays
   void init_adp(int, double *, double **, double **); // ADP (+ EAM)
-  void init_cdeam(int, double *, double *, double *); // CDEAM (+ EAM)
   void init_eam(int, double *);                       // EAM
   void init_eim(int, double *, double *);             // EIM (+ EAM)
 
diff --git a/src/USER-PHONON/fix_phonon.cpp b/src/USER-PHONON/fix_phonon.cpp
index 30fb7baad5..222f3fa1d2 100644
--- a/src/USER-PHONON/fix_phonon.cpp
+++ b/src/USER-PHONON/fix_phonon.cpp
@@ -23,21 +23,22 @@
      konglt@sjtu.edu.cn; konglt@gmail.com
 ------------------------------------------------------------------------- */
 
+#include "fix_phonon.h"
+
+#include "atom.h"
+#include "citeme.h"
+#include "compute.h"
+#include "domain.h"
+#include "error.h"
+#include "fft3d_wrap.h"
+#include "force.h"
+#include "group.h"
+#include "memory.h"
+#include "modify.h"
+#include "update.h"
 
 #include <cmath>
 #include <cstring>
-#include "fix_phonon.h"
-#include "fft3d_wrap.h"
-#include "atom.h"
-#include "compute.h"
-#include "domain.h"
-#include "force.h"
-#include "group.h"
-#include "modify.h"
-#include "update.h"
-#include "citeme.h"
-#include "memory.h"
-#include "error.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -77,15 +78,9 @@ FixPhonon::FixPhonon(LAMMPS *lmp,  int narg, char **arg) : Fix(lmp, narg, arg)
   waitsteps = utils::bnumeric(FLERR,arg[5],false,lmp); // Wait this many timesteps before actually measuring
   if (waitsteps < 0) error->all(FLERR,"Illegal fix phonon command: waitsteps < 0 !");
 
-  int n = strlen(arg[6]) + 1; // map file
-  mapfile = new char[n];
-  strcpy(mapfile, arg[6]);
-
-  n = strlen(arg[7]) + 1;   // prefix of output
-  prefix = new char[n];
-  strcpy(prefix, arg[7]);
-  logfile = new char[n+4];
-  sprintf(logfile,"%s.log",prefix);
+  mapfile = utils::strdup(arg[6]);
+  prefix = utils::strdup(arg[7]);
+  logfile = utils::strdup(std::string(prefix)+".log");
 
   int sdim = sysdim = domain->dimension;
   int iarg = 8;
@@ -184,11 +179,9 @@ FixPhonon::FixPhonon(LAMMPS *lmp,  int narg, char **arg) : Fix(lmp, narg, arg)
   // output some information on the system to log file
   if (me == 0) {
     flog = fopen(logfile, "w");
-    if (flog == nullptr) {
-      char str[MAXLINE];
-      sprintf(str,"Can not open output file %s",logfile);
-      error->one(FLERR,str);
-    }
+    if (flog == nullptr)
+      error->one(FLERR,fmt::format("Can not open output file {}: {}",
+                                   logfile,utils::getsyserror()));
     fprintf(flog,"############################################################\n");
     fprintf(flog,"# group name of the atoms under study      : %s\n", group->names[igroup]);
     fprintf(flog,"# total number of atoms in the group       : %d\n", ngroup);
@@ -440,9 +433,7 @@ int FixPhonon::modify_param(int narg, char **arg)
   if (strcmp(arg[0],"temp") == 0) {
     if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
     delete [] id_temp;
-    int n = strlen(arg[1]) + 1;
-    id_temp = new char[n];
-    strcpy(id_temp,arg[1]);
+    id_temp = utils::strdup(arg[1]);
 
     int icompute = modify->find_compute(id_temp);
     if (icompute < 0) error->all(FLERR,"Could not find fix_modify temp ID");
@@ -563,10 +554,9 @@ void FixPhonon::readmap()
   // read from map file for others
   char line[MAXLINE];
   FILE *fp = fopen(mapfile, "r");
-  if (fp == nullptr) {
-    sprintf(line,"Cannot open input map file %s", mapfile);
-    error->all(FLERR,line);
-  }
+  if (fp == nullptr)
+    error->all(FLERR,fmt::format("Cannot open input map file {}: {}",
+                                 mapfile, utils::getsyserror()));
 
   if (fgets(line,MAXLINE,fp) == nullptr)
     error->all(FLERR,"Error while reading header of mapping file!");
@@ -712,9 +702,8 @@ void FixPhonon::postprocess( )
 
     // write binary file, in fact, it is the force constants matrix that is written
     // Enforcement of ASR and the conversion of dynamical matrix is done in the postprocessing code
-    char fname[MAXLINE];
-    sprintf(fname,"%s.bin." BIGINT_FORMAT,prefix,update->ntimestep);
-    FILE *fp_bin = fopen(fname,"wb");
+    auto fname = fmt::format("{}.bin.{}",prefix,update->ntimestep);
+    FILE *fp_bin = fopen(fname.c_str(),"wb");
 
     fwrite(&sysdim, sizeof(int),    1, fp_bin);
     fwrite(&nx,     sizeof(int),    1, fp_bin);
diff --git a/src/USER-PLUMED/fix_plumed.cpp b/src/USER-PLUMED/fix_plumed.cpp
index 1217237e19..8d3cdd5c34 100644
--- a/src/USER-PLUMED/fix_plumed.cpp
+++ b/src/USER-PLUMED/fix_plumed.cpp
@@ -16,25 +16,24 @@
                          Pablo Piaggi (EPFL)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-
-#include <cstring>
+#include "fix_plumed.h"
 
 #include "atom.h"
 #include "comm.h"
-#include "update.h"
-#include "force.h"
-#include "respa.h"
+#include "compute.h"
 #include "domain.h"
 #include "error.h"
+#include "force.h"
 #include "group.h"
-#include "fix_plumed.h"
-#include "universe.h"
-#include "compute.h"
 #include "modify.h"
 #include "pair.h"
-
+#include "respa.h"
 #include "timer.h"
+#include "universe.h"
+#include "update.h"
+
+#include <cmath>
+#include <cstring>
 
 #include "plumed/wrapper/Plumed.h"
 
@@ -542,9 +541,7 @@ int FixPlumed::modify_param(int narg, char **arg)
     if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
     modify->delete_compute(id_pe);
     delete[] id_pe;
-    int n = strlen(arg[1]) + 1;
-    id_pe = new char[n];
-    strcpy(id_pe,arg[1]);
+    id_pe = utils::strdup(arg[1]);
 
     int icompute = modify->find_compute(arg[1]);
     if (icompute < 0) error->all(FLERR,"Could not find fix_modify potential energy ID");
@@ -561,9 +558,7 @@ int FixPlumed::modify_param(int narg, char **arg)
     if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
     modify->delete_compute(id_press);
     delete[] id_press;
-    int n = strlen(arg[1]) + 1;
-    id_press = new char[n];
-    strcpy(id_press,arg[1]);
+    id_press = utils::strdup(arg[1]);
 
     int icompute = modify->find_compute(arg[1]);
     if (icompute < 0) error->all(FLERR,"Could not find fix_modify pressure ID");
diff --git a/src/USER-PTM/compute_ptm_atom.cpp b/src/USER-PTM/compute_ptm_atom.cpp
index 376253dd84..0622b9dcc0 100644
--- a/src/USER-PTM/compute_ptm_atom.cpp
+++ b/src/USER-PTM/compute_ptm_atom.cpp
@@ -17,23 +17,24 @@ under
 ------------------------------------------------------------------------- */
 
 #include "compute_ptm_atom.h"
-#include <algorithm>
-#include <cmath>
-#include <cstring>
-#include <vector>
 
 #include "atom.h"
 #include "citeme.h"
 #include "comm.h"
 #include "error.h"
 #include "force.h"
+#include "group.h"
 #include "memory.h"
 #include "modify.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
 #include "neighbor.h"
 #include "update.h"
-#include "group.h"
+
+#include <algorithm>
+#include <cmath>
+#include <cstring>
+#include <vector>
 
 #include "ptm_functions.h"
 
diff --git a/src/USER-PTM/ptm_constants.cpp b/src/USER-PTM/ptm_constants.cpp
new file mode 100644
index 0000000000..82bead2101
--- /dev/null
+++ b/src/USER-PTM/ptm_constants.cpp
@@ -0,0 +1,156 @@
+/*Copyright (c) 2016 PM Larsen
+
+Permission is hereby granted, free of charge, to any person obtaining a copy of this software and associated documentation files (the "Software"), to deal in the Software without restriction, including without limitation the rights to use, copy, modify, merge, publish, distribute, sublicense, and/or sell copies of the Software, and to permit persons to whom the Software is furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
+*/
+
+#include "ptm_constants.h"
+#include <cmath>
+
+const int ptm_num_nbrs[9] = {0, PTM_NUM_NBRS_FCC, PTM_NUM_NBRS_HCP, PTM_NUM_NBRS_BCC, PTM_NUM_NBRS_ICO, PTM_NUM_NBRS_SC, PTM_NUM_NBRS_DCUB, PTM_NUM_NBRS_DHEX, PTM_NUM_NBRS_GRAPHENE};
+
+//------------------------------------
+//    template structures
+//------------------------------------
+
+#define MYSQRT2 1.41421356237309504880
+#define MYSQRT3 1.73205080756887729352
+#define MYSQRT5 2.23606797749978969640
+#define MYSQRT6 2.44948974278317809819
+// sqrt((5.0-sqrt(5.0))/10.0):
+#define MY5MINUSSQRT5BY10 0.52573111211913360602
+// sqrt((5.0+sqrt(5.0))/10.0):
+#define MY5PLUSSQRT5BY10 0.85065080835203993218
+//these point sets have barycentre {0, 0, 0} and are scaled such that the mean neighbour distance is 1
+
+const double ptm_template_fcc[PTM_NUM_POINTS_FCC][3] = {
+                                                                {          0,          0,          0 },
+                                                                {  MYSQRT2/2,  MYSQRT2/2,          0 },
+                                                                {          0,  MYSQRT2/2,  MYSQRT2/2 },
+                                                                {  MYSQRT2/2,          0,  MYSQRT2/2 },
+                                                                { -MYSQRT2/2, -MYSQRT2/2,          0 },
+                                                                {          0, -MYSQRT2/2, -MYSQRT2/2 },
+                                                                { -MYSQRT2/2,          0, -MYSQRT2/2 },
+                                                                { -MYSQRT2/2,  MYSQRT2/2,          0 },
+                                                                {          0, -MYSQRT2/2,  MYSQRT2/2 },
+                                                                { -MYSQRT2/2,          0,  MYSQRT2/2 },
+                                                                {  MYSQRT2/2, -MYSQRT2/2,          0 },
+                                                                {          0,  MYSQRT2/2, -MYSQRT2/2 },
+                                                                {  MYSQRT2/2,          0, -MYSQRT2/2 },
+};
+
+const double ptm_template_hcp[PTM_NUM_POINTS_HCP][3] = {
+                                                                {          0,          0,          0 },
+                                                                {        0.5, -MYSQRT3/2,          0 },
+                                                                {         -1,          0,          0 },
+                                                                {       -0.5,  MYSQRT3/6, -MYSQRT6/3 },
+                                                                {        0.5,  MYSQRT3/6, -MYSQRT6/3 },
+                                                                {          0, -MYSQRT3/3, -MYSQRT6/3 },
+                                                                {       -0.5,  MYSQRT3/2,          0 },
+                                                                {        0.5,  MYSQRT3/2,          0 },
+                                                                {          1,          0,          0 },
+                                                                {       -0.5, -MYSQRT3/2,          0 },
+                                                                {          0, -MYSQRT3/3,  MYSQRT6/3 },
+                                                                {        0.5,  MYSQRT3/6,  MYSQRT6/3 },
+                                                                {       -0.5,  MYSQRT3/6,  MYSQRT6/3 },
+};
+
+const double ptm_template_bcc[PTM_NUM_POINTS_BCC][3] = {
+                                                                {                0,                0,                0 },
+                                                                { 7*MYSQRT3/3-7./2, 7*MYSQRT3/3-7./2, 7*MYSQRT3/3-7./2 },
+                                                                { 7./2-7*MYSQRT3/3, 7*MYSQRT3/3-7./2, 7*MYSQRT3/3-7./2 },
+                                                                { 7*MYSQRT3/3-7./2, 7*MYSQRT3/3-7./2, 7./2-7*MYSQRT3/3 },
+                                                                { 7./2-7*MYSQRT3/3, 7./2-7*MYSQRT3/3, 7*MYSQRT3/3-7./2 },
+                                                                { 7*MYSQRT3/3-7./2, 7./2-7*MYSQRT3/3, 7*MYSQRT3/3-7./2 },
+                                                                { 7./2-7*MYSQRT3/3, 7*MYSQRT3/3-7./2, 7./2-7*MYSQRT3/3 },
+                                                                { 7./2-7*MYSQRT3/3, 7./2-7*MYSQRT3/3, 7./2-7*MYSQRT3/3 },
+                                                                { 7*MYSQRT3/3-7./2, 7./2-7*MYSQRT3/3, 7./2-7*MYSQRT3/3 },
+                                                                {   14*MYSQRT3/3-7,                0,                0 },
+                                                                {   7-14*MYSQRT3/3,                0,                0 },
+                                                                {                0,   14*MYSQRT3/3-7,                0 },
+                                                                {                0,   7-14*MYSQRT3/3,                0 },
+                                                                {                0,                0,   14*MYSQRT3/3-7 },
+                                                                {                0,                0,   7-14*MYSQRT3/3 },
+};
+
+const double ptm_template_ico[PTM_NUM_POINTS_ICO][3] = {
+                                                                {                     0,                     0,                     0 },
+                                                                {                     0,                     0,                     1 },
+                                                                {                     0,                     0,                    -1 },
+                                                                {    -MY5MINUSSQRT5BY10,        (5+MYSQRT5)/10,            -MYSQRT5/5 },
+                                                                {     MY5MINUSSQRT5BY10,       -(5+MYSQRT5)/10,             MYSQRT5/5 },
+                                                                {                     0,          -2*MYSQRT5/5,            -MYSQRT5/5 },
+                                                                {                     0,           2*MYSQRT5/5,             MYSQRT5/5 },
+                                                                {      MY5PLUSSQRT5BY10,       -(5-MYSQRT5)/10,            -MYSQRT5/5 },
+                                                                {     -MY5PLUSSQRT5BY10,        (5-MYSQRT5)/10,             MYSQRT5/5 },
+                                                                {     -MY5PLUSSQRT5BY10,       -(5-MYSQRT5)/10,            -MYSQRT5/5 },
+                                                                {      MY5PLUSSQRT5BY10,        (5-MYSQRT5)/10,             MYSQRT5/5 },
+                                                                {     MY5MINUSSQRT5BY10,        (5+MYSQRT5)/10,            -MYSQRT5/5 },
+                                                                {    -MY5MINUSSQRT5BY10,       -(5+MYSQRT5)/10,             MYSQRT5/5 },
+};
+
+const double ptm_template_sc[PTM_NUM_POINTS_SC][3] = {
+                                                                {  0,  0,  0 },
+                                                                {  0,  0, -1 },
+                                                                {  0,  0,  1 },
+                                                                {  0, -1,  0 },
+                                                                {  0,  1,  0 },
+                                                                { -1,  0,  0 },
+                                                                {  1,  0,  0 },
+};
+
+const double ptm_template_dcub[PTM_NUM_POINTS_DCUB][3] = {
+                                                                {                      0,                      0,                      0 },
+                                                                {  4/(MYSQRT3+6*MYSQRT2),  4/(MYSQRT3+6*MYSQRT2),  4/(MYSQRT3+6*MYSQRT2) },
+                                                                {  4/(MYSQRT3+6*MYSQRT2), -4/(MYSQRT3+6*MYSQRT2), -4/(MYSQRT3+6*MYSQRT2) },
+                                                                { -4/(MYSQRT3+6*MYSQRT2), -4/(MYSQRT3+6*MYSQRT2),  4/(MYSQRT3+6*MYSQRT2) },
+                                                                { -4/(MYSQRT3+6*MYSQRT2),  4/(MYSQRT3+6*MYSQRT2), -4/(MYSQRT3+6*MYSQRT2) },
+                                                                {  8/(MYSQRT3+6*MYSQRT2),  8/(MYSQRT3+6*MYSQRT2),                      0 },
+                                                                {                      0,  8/(MYSQRT3+6*MYSQRT2),  8/(MYSQRT3+6*MYSQRT2) },
+                                                                {  8/(MYSQRT3+6*MYSQRT2),                      0,  8/(MYSQRT3+6*MYSQRT2) },
+                                                                {                      0, -8/(MYSQRT3+6*MYSQRT2), -8/(MYSQRT3+6*MYSQRT2) },
+                                                                {  8/(MYSQRT3+6*MYSQRT2), -8/(MYSQRT3+6*MYSQRT2),                      0 },
+                                                                {  8/(MYSQRT3+6*MYSQRT2),                      0, -8/(MYSQRT3+6*MYSQRT2) },
+                                                                { -8/(MYSQRT3+6*MYSQRT2), -8/(MYSQRT3+6*MYSQRT2),                      0 },
+                                                                {                      0, -8/(MYSQRT3+6*MYSQRT2),  8/(MYSQRT3+6*MYSQRT2) },
+                                                                { -8/(MYSQRT3+6*MYSQRT2),                      0,  8/(MYSQRT3+6*MYSQRT2) },
+                                                                { -8/(MYSQRT3+6*MYSQRT2),                      0, -8/(MYSQRT3+6*MYSQRT2) },
+                                                                { -8/(MYSQRT3+6*MYSQRT2),  8/(MYSQRT3+6*MYSQRT2),                      0 },
+                                                                {                      0,  8/(MYSQRT3+6*MYSQRT2), -8/(MYSQRT3+6*MYSQRT2) },
+};
+
+const double ptm_template_dhex[PTM_NUM_POINTS_DHEX][3] = {
+                                                                {                                   0,                                   0,                                   0 },
+                                                                {      -4*MYSQRT2/(MYSQRT3+6*MYSQRT2),   4*MYSQRT6/(3*(MYSQRT3+6*MYSQRT2)),   -4*MYSQRT3/(3*MYSQRT3+18*MYSQRT2) },
+                                                                {                                   0,   -8*MYSQRT6/(3*MYSQRT3+18*MYSQRT2),   -4*MYSQRT3/(3*MYSQRT3+18*MYSQRT2) },
+                                                                {       4*MYSQRT2/(MYSQRT3+6*MYSQRT2),   4*MYSQRT6/(3*(MYSQRT3+6*MYSQRT2)),   -4*MYSQRT3/(3*MYSQRT3+18*MYSQRT2) },
+                                                                {                                   0,                                   0,       4*MYSQRT3/(MYSQRT3+6*MYSQRT2) },
+                                                                {      -8*MYSQRT2/(MYSQRT3+6*MYSQRT2),                                   0,                                   0 },
+                                                                {      -4*MYSQRT2/(MYSQRT3+6*MYSQRT2),   4*MYSQRT6/(3*(MYSQRT3+6*MYSQRT2)), -16*MYSQRT3/(3*(MYSQRT3+6*MYSQRT2)) },
+                                                                {      -4*MYSQRT2/(MYSQRT3+6*MYSQRT2),       4*MYSQRT6/(MYSQRT3+6*MYSQRT2),                                   0 },
+                                                                {       4*MYSQRT2/(MYSQRT3+6*MYSQRT2),      -4*MYSQRT6/(MYSQRT3+6*MYSQRT2),                                   0 },
+                                                                {                                   0,   -8*MYSQRT6/(3*MYSQRT3+18*MYSQRT2), -16*MYSQRT3/(3*(MYSQRT3+6*MYSQRT2)) },
+                                                                {      -4*MYSQRT2/(MYSQRT3+6*MYSQRT2),      -4*MYSQRT6/(MYSQRT3+6*MYSQRT2),                                   0 },
+                                                                {       4*MYSQRT2/(MYSQRT3+6*MYSQRT2),   4*MYSQRT6/(3*(MYSQRT3+6*MYSQRT2)), -16*MYSQRT3/(3*(MYSQRT3+6*MYSQRT2)) },
+                                                                {       4*MYSQRT2/(MYSQRT3+6*MYSQRT2),       4*MYSQRT6/(MYSQRT3+6*MYSQRT2),                                   0 },
+                                                                {       8*MYSQRT2/(MYSQRT3+6*MYSQRT2),                                   0,                                   0 },
+                                                                {                                   0,   -8*MYSQRT6/(3*MYSQRT3+18*MYSQRT2),  16*MYSQRT3/(3*(MYSQRT3+6*MYSQRT2)) },
+                                                                {       4*MYSQRT2/(MYSQRT3+6*MYSQRT2),   4*MYSQRT6/(3*(MYSQRT3+6*MYSQRT2)),  16*MYSQRT3/(3*(MYSQRT3+6*MYSQRT2)) },
+                                                                {      -4*MYSQRT2/(MYSQRT3+6*MYSQRT2),   4*MYSQRT6/(3*(MYSQRT3+6*MYSQRT2)),  16*MYSQRT3/(3*(MYSQRT3+6*MYSQRT2)) },
+};
+
+const double ptm_template_graphene[PTM_NUM_POINTS_GRAPHENE][3] = {
+                                                                {                    0,                    0,                    0 },
+                                                                {                    0,  -3./11+6*MYSQRT3/11,                    0 },
+                                                                {  -3*MYSQRT3/22+9./11,  -3*MYSQRT3/11+3./22,                    0 },
+                                                                {  -9./11+3*MYSQRT3/22,  -3*MYSQRT3/11+3./22,                    0 },
+                                                                {  -9./11+3*MYSQRT3/22,  -9./22+9*MYSQRT3/11,                    0 },
+                                                                {  -3*MYSQRT3/22+9./11,  -9./22+9*MYSQRT3/11,                    0 },
+                                                                { -3*MYSQRT3/11+18./11,                    0,                    0 },
+                                                                {  -3*MYSQRT3/22+9./11,  -9*MYSQRT3/11+9./22,                    0 },
+                                                                {  -9./11+3*MYSQRT3/22,  -9*MYSQRT3/11+9./22,                    0 },
+                                                                { -18./11+3*MYSQRT3/11,                    0,                    0 },
+};
diff --git a/src/USER-PTM/ptm_constants.h b/src/USER-PTM/ptm_constants.h
index c3882f622c..898ded6b49 100644
--- a/src/USER-PTM/ptm_constants.h
+++ b/src/USER-PTM/ptm_constants.h
@@ -10,63 +10,61 @@ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLI
 #ifndef PTM_CONSTANTS_H
 #define PTM_CONSTANTS_H
 
-#include <cmath>
-
 //------------------------------------
 //    definitions
 //------------------------------------
-#define PTM_NO_ERROR        0
+#define PTM_NO_ERROR         0
 
 
-#define PTM_CHECK_FCC                (1 << 0)
-#define PTM_CHECK_HCP                (1 << 1)
-#define PTM_CHECK_BCC                (1 << 2)
-#define PTM_CHECK_ICO                (1 << 3)
-#define PTM_CHECK_SC                (1 << 4)
-#define PTM_CHECK_DCUB                (1 << 5)
-#define PTM_CHECK_DHEX                (1 << 6)
-#define PTM_CHECK_GRAPHENE        (1 << 7)
-#define PTM_CHECK_DEFAULT        (PTM_CHECK_FCC | PTM_CHECK_HCP | PTM_CHECK_ICO | PTM_CHECK_BCC)
+#define PTM_CHECK_FCC        (1 << 0)
+#define PTM_CHECK_HCP        (1 << 1)
+#define PTM_CHECK_BCC        (1 << 2)
+#define PTM_CHECK_ICO        (1 << 3)
+#define PTM_CHECK_SC         (1 << 4)
+#define PTM_CHECK_DCUB       (1 << 5)
+#define PTM_CHECK_DHEX       (1 << 6)
+#define PTM_CHECK_GRAPHENE   (1 << 7)
+#define PTM_CHECK_DEFAULT    (PTM_CHECK_FCC | PTM_CHECK_HCP | PTM_CHECK_ICO | PTM_CHECK_BCC)
 #define PTM_CHECK_ALL        (PTM_CHECK_SC | PTM_CHECK_FCC | PTM_CHECK_HCP | PTM_CHECK_ICO | PTM_CHECK_BCC | PTM_CHECK_DCUB | PTM_CHECK_DHEX | PTM_CHECK_GRAPHENE)
 
-#define PTM_MATCH_NONE                0
-#define PTM_MATCH_FCC                1
-#define PTM_MATCH_HCP                2
-#define PTM_MATCH_BCC                3
-#define PTM_MATCH_ICO                4
-#define PTM_MATCH_SC                5
-#define PTM_MATCH_DCUB                6
-#define PTM_MATCH_DHEX                7
-#define PTM_MATCH_GRAPHENE        8
+#define PTM_MATCH_NONE       0
+#define PTM_MATCH_FCC        1
+#define PTM_MATCH_HCP        2
+#define PTM_MATCH_BCC        3
+#define PTM_MATCH_ICO        4
+#define PTM_MATCH_SC         5
+#define PTM_MATCH_DCUB       6
+#define PTM_MATCH_DHEX       7
+#define PTM_MATCH_GRAPHENE   8
 
-#define PTM_ALLOY_NONE                0
-#define PTM_ALLOY_PURE                1
-#define PTM_ALLOY_L10                2
-#define PTM_ALLOY_L12_CU        3
-#define PTM_ALLOY_L12_AU        4
-#define PTM_ALLOY_B2                5
-#define PTM_ALLOY_SIC                6
-#define PTM_ALLOY_BN                7
+#define PTM_ALLOY_NONE       0
+#define PTM_ALLOY_PURE       1
+#define PTM_ALLOY_L10        2
+#define PTM_ALLOY_L12_CU     3
+#define PTM_ALLOY_L12_AU     4
+#define PTM_ALLOY_B2         5
+#define PTM_ALLOY_SIC        6
+#define PTM_ALLOY_BN         7
 
 
 #define PTM_MAX_INPUT_POINTS 19
-#define PTM_MAX_NBRS        16
-#define PTM_MAX_POINTS        (PTM_MAX_NBRS + 1)
-#define PTM_MAX_FACETS        28        //2 * PTM_MAX_NBRS - 4
-#define PTM_MAX_EDGES   42        //3 * PTM_MAX_NBRS - 6
+#define PTM_MAX_NBRS         16
+#define PTM_MAX_POINTS       (PTM_MAX_NBRS + 1)
+#define PTM_MAX_FACETS       28        //2 * PTM_MAX_NBRS - 4
+#define PTM_MAX_EDGES        42        //3 * PTM_MAX_NBRS - 6
 
 
 //------------------------------------
 //    number of neighbours
 //------------------------------------
-#define PTM_NUM_NBRS_FCC 12
-#define PTM_NUM_NBRS_HCP 12
-#define PTM_NUM_NBRS_BCC 14
-#define PTM_NUM_NBRS_ICO 12
-#define PTM_NUM_NBRS_SC  6
-#define PTM_NUM_NBRS_DCUB  16
-#define PTM_NUM_NBRS_DHEX  16
-#define PTM_NUM_NBRS_GRAPHENE  9
+#define PTM_NUM_NBRS_FCC     12
+#define PTM_NUM_NBRS_HCP     12
+#define PTM_NUM_NBRS_BCC     14
+#define PTM_NUM_NBRS_ICO     12
+#define PTM_NUM_NBRS_SC       6
+#define PTM_NUM_NBRS_DCUB    16
+#define PTM_NUM_NBRS_DHEX    16
+#define PTM_NUM_NBRS_GRAPHENE 9
 
 #define PTM_NUM_POINTS_FCC  (PTM_NUM_NBRS_FCC + 1)
 #define PTM_NUM_POINTS_HCP  (PTM_NUM_NBRS_HCP + 1)
@@ -77,142 +75,22 @@ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLI
 #define PTM_NUM_POINTS_DHEX (PTM_NUM_NBRS_DHEX + 1)
 #define PTM_NUM_POINTS_GRAPHENE (PTM_NUM_NBRS_GRAPHENE + 1)
 
-const int ptm_num_nbrs[9] = {0, PTM_NUM_NBRS_FCC, PTM_NUM_NBRS_HCP, PTM_NUM_NBRS_BCC, PTM_NUM_NBRS_ICO, PTM_NUM_NBRS_SC, PTM_NUM_NBRS_DCUB, PTM_NUM_NBRS_DHEX, PTM_NUM_NBRS_GRAPHENE};
+extern const int ptm_num_nbrs[9];
 
 //------------------------------------
 //    template structures
 //------------------------------------
 
-//these point sets have barycentre {0, 0, 0} and are scaled such that the mean neighbour distance is 1
+// these point sets have barycentre {0, 0, 0} and are scaled such that the mean neighbour distance is 1
 
-const double ptm_template_fcc[PTM_NUM_POINTS_FCC][3] = {
-                                                                {          0,          0,          0 },
-                                                                {  sqrt(2)/2,  sqrt(2)/2,          0 },
-                                                                {          0,  sqrt(2)/2,  sqrt(2)/2 },
-                                                                {  sqrt(2)/2,          0,  sqrt(2)/2 },
-                                                                { -sqrt(2)/2, -sqrt(2)/2,          0 },
-                                                                {          0, -sqrt(2)/2, -sqrt(2)/2 },
-                                                                { -sqrt(2)/2,          0, -sqrt(2)/2 },
-                                                                { -sqrt(2)/2,  sqrt(2)/2,          0 },
-                                                                {          0, -sqrt(2)/2,  sqrt(2)/2 },
-                                                                { -sqrt(2)/2,          0,  sqrt(2)/2 },
-                                                                {  sqrt(2)/2, -sqrt(2)/2,          0 },
-                                                                {          0,  sqrt(2)/2, -sqrt(2)/2 },
-                                                                {  sqrt(2)/2,          0, -sqrt(2)/2 },
-};
-
-const double ptm_template_hcp[PTM_NUM_POINTS_HCP][3] = {
-                                                                {          0,          0,          0 },
-                                                                {        0.5, -sqrt(3)/2,          0 },
-                                                                {         -1,          0,          0 },
-                                                                {       -0.5,  sqrt(3)/6, -sqrt(6)/3 },
-                                                                {        0.5,  sqrt(3)/6, -sqrt(6)/3 },
-                                                                {          0, -sqrt(3)/3, -sqrt(6)/3 },
-                                                                {       -0.5,  sqrt(3)/2,          0 },
-                                                                {        0.5,  sqrt(3)/2,          0 },
-                                                                {          1,          0,          0 },
-                                                                {       -0.5, -sqrt(3)/2,          0 },
-                                                                {          0, -sqrt(3)/3,  sqrt(6)/3 },
-                                                                {        0.5,  sqrt(3)/6,  sqrt(6)/3 },
-                                                                {       -0.5,  sqrt(3)/6,  sqrt(6)/3 },
-};
-
-const double ptm_template_bcc[PTM_NUM_POINTS_BCC][3] = {
-                                                                {                0,                0,                0 },
-                                                                { 7*sqrt(3)/3-7./2, 7*sqrt(3)/3-7./2, 7*sqrt(3)/3-7./2 },
-                                                                { 7./2-7*sqrt(3)/3, 7*sqrt(3)/3-7./2, 7*sqrt(3)/3-7./2 },
-                                                                { 7*sqrt(3)/3-7./2, 7*sqrt(3)/3-7./2, 7./2-7*sqrt(3)/3 },
-                                                                { 7./2-7*sqrt(3)/3, 7./2-7*sqrt(3)/3, 7*sqrt(3)/3-7./2 },
-                                                                { 7*sqrt(3)/3-7./2, 7./2-7*sqrt(3)/3, 7*sqrt(3)/3-7./2 },
-                                                                { 7./2-7*sqrt(3)/3, 7*sqrt(3)/3-7./2, 7./2-7*sqrt(3)/3 },
-                                                                { 7./2-7*sqrt(3)/3, 7./2-7*sqrt(3)/3, 7./2-7*sqrt(3)/3 },
-                                                                { 7*sqrt(3)/3-7./2, 7./2-7*sqrt(3)/3, 7./2-7*sqrt(3)/3 },
-                                                                {   14*sqrt(3)/3-7,                0,                0 },
-                                                                {   7-14*sqrt(3)/3,                0,                0 },
-                                                                {                0,   14*sqrt(3)/3-7,                0 },
-                                                                {                0,   7-14*sqrt(3)/3,                0 },
-                                                                {                0,                0,   14*sqrt(3)/3-7 },
-                                                                {                0,                0,   7-14*sqrt(3)/3 },
-};
-
-const double ptm_template_ico[PTM_NUM_POINTS_ICO][3] = {
-                                                                {                     0,                     0,                     0 },
-                                                                {                     0,                     0,                     1 },
-                                                                {                     0,                     0,                    -1 },
-                                                                { -sqrt((5-sqrt(5))/10),        (5+sqrt(5))/10,            -sqrt(5)/5 },
-                                                                {  sqrt((5-sqrt(5))/10),       -(5+sqrt(5))/10,             sqrt(5)/5 },
-                                                                {                     0,          -2*sqrt(5)/5,            -sqrt(5)/5 },
-                                                                {                     0,           2*sqrt(5)/5,             sqrt(5)/5 },
-                                                                {  sqrt((5+sqrt(5))/10),       -(5-sqrt(5))/10,            -sqrt(5)/5 },
-                                                                { -sqrt((5+sqrt(5))/10),        (5-sqrt(5))/10,             sqrt(5)/5 },
-                                                                { -sqrt((5+sqrt(5))/10),       -(5-sqrt(5))/10,            -sqrt(5)/5 },
-                                                                {  sqrt((5+sqrt(5))/10),        (5-sqrt(5))/10,             sqrt(5)/5 },
-                                                                {  sqrt((5-sqrt(5))/10),        (5+sqrt(5))/10,            -sqrt(5)/5 },
-                                                                { -sqrt((5-sqrt(5))/10),       -(5+sqrt(5))/10,             sqrt(5)/5 },
-};
-
-const double ptm_template_sc[PTM_NUM_POINTS_SC][3] = {
-                                                                {  0,  0,  0 },
-                                                                {  0,  0, -1 },
-                                                                {  0,  0,  1 },
-                                                                {  0, -1,  0 },
-                                                                {  0,  1,  0 },
-                                                                { -1,  0,  0 },
-                                                                {  1,  0,  0 },
-};
-
-const double ptm_template_dcub[PTM_NUM_POINTS_DCUB][3] = {
-                                                                {                      0,                      0,                      0 },
-                                                                {  4/(sqrt(3)+6*sqrt(2)),  4/(sqrt(3)+6*sqrt(2)),  4/(sqrt(3)+6*sqrt(2)) },
-                                                                {  4/(sqrt(3)+6*sqrt(2)), -4/(sqrt(3)+6*sqrt(2)), -4/(sqrt(3)+6*sqrt(2)) },
-                                                                { -4/(sqrt(3)+6*sqrt(2)), -4/(sqrt(3)+6*sqrt(2)),  4/(sqrt(3)+6*sqrt(2)) },
-                                                                { -4/(sqrt(3)+6*sqrt(2)),  4/(sqrt(3)+6*sqrt(2)), -4/(sqrt(3)+6*sqrt(2)) },
-                                                                {  8/(sqrt(3)+6*sqrt(2)),  8/(sqrt(3)+6*sqrt(2)),                      0 },
-                                                                {                      0,  8/(sqrt(3)+6*sqrt(2)),  8/(sqrt(3)+6*sqrt(2)) },
-                                                                {  8/(sqrt(3)+6*sqrt(2)),                      0,  8/(sqrt(3)+6*sqrt(2)) },
-                                                                {                      0, -8/(sqrt(3)+6*sqrt(2)), -8/(sqrt(3)+6*sqrt(2)) },
-                                                                {  8/(sqrt(3)+6*sqrt(2)), -8/(sqrt(3)+6*sqrt(2)),                      0 },
-                                                                {  8/(sqrt(3)+6*sqrt(2)),                      0, -8/(sqrt(3)+6*sqrt(2)) },
-                                                                { -8/(sqrt(3)+6*sqrt(2)), -8/(sqrt(3)+6*sqrt(2)),                      0 },
-                                                                {                      0, -8/(sqrt(3)+6*sqrt(2)),  8/(sqrt(3)+6*sqrt(2)) },
-                                                                { -8/(sqrt(3)+6*sqrt(2)),                      0,  8/(sqrt(3)+6*sqrt(2)) },
-                                                                { -8/(sqrt(3)+6*sqrt(2)),                      0, -8/(sqrt(3)+6*sqrt(2)) },
-                                                                { -8/(sqrt(3)+6*sqrt(2)),  8/(sqrt(3)+6*sqrt(2)),                      0 },
-                                                                {                      0,  8/(sqrt(3)+6*sqrt(2)), -8/(sqrt(3)+6*sqrt(2)) },
-};
-
-const double ptm_template_dhex[PTM_NUM_POINTS_DHEX][3] = {
-                                                                {                                   0,                                   0,                                   0 },
-                                                                {      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),   4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),   -4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) },
-                                                                {                                   0,   -8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)),   -4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) },
-                                                                {       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),   4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),   -4*sqrt(3)/(3*sqrt(3)+18*sqrt(2)) },
-                                                                {                                   0,                                   0,       4*sqrt(3)/(sqrt(3)+6*sqrt(2)) },
-                                                                {      -8*sqrt(2)/(sqrt(3)+6*sqrt(2)),                                   0,                                   0 },
-                                                                {      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),   4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
-                                                                {      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),       4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
-                                                                {       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),      -4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
-                                                                {                                   0,   -8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
-                                                                {      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),      -4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
-                                                                {       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),   4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))), -16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
-                                                                {       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),       4*sqrt(6)/(sqrt(3)+6*sqrt(2)),                                   0 },
-                                                                {       8*sqrt(2)/(sqrt(3)+6*sqrt(2)),                                   0,                                   0 },
-                                                                {                                   0,   -8*sqrt(6)/(3*sqrt(3)+18*sqrt(2)),  16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
-                                                                {       4*sqrt(2)/(sqrt(3)+6*sqrt(2)),   4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),  16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
-                                                                {      -4*sqrt(2)/(sqrt(3)+6*sqrt(2)),   4*sqrt(6)/(3*(sqrt(3)+6*sqrt(2))),  16*sqrt(3)/(3*(sqrt(3)+6*sqrt(2))) },
-};
-
-const double ptm_template_graphene[PTM_NUM_POINTS_GRAPHENE][3] = {
-                                                                {                    0,                    0,                    0 },
-                                                                {                    0,  -3./11+6*sqrt(3)/11,                    0 },
-                                                                {  -3*sqrt(3)/22+9./11,  -3*sqrt(3)/11+3./22,                    0 },
-                                                                {  -9./11+3*sqrt(3)/22,  -3*sqrt(3)/11+3./22,                    0 },
-                                                                {  -9./11+3*sqrt(3)/22,  -9./22+9*sqrt(3)/11,                    0 },
-                                                                {  -3*sqrt(3)/22+9./11,  -9./22+9*sqrt(3)/11,                    0 },
-                                                                { -3*sqrt(3)/11+18./11,                    0,                    0 },
-                                                                {  -3*sqrt(3)/22+9./11,  -9*sqrt(3)/11+9./22,                    0 },
-                                                                {  -9./11+3*sqrt(3)/22,  -9*sqrt(3)/11+9./22,                    0 },
-                                                                { -18./11+3*sqrt(3)/11,                    0,                    0 },
-};
+extern const double ptm_template_fcc[PTM_NUM_POINTS_FCC][3];
+extern const double ptm_template_hcp[PTM_NUM_POINTS_HCP][3];
+extern const double ptm_template_bcc[PTM_NUM_POINTS_BCC][3];
+extern const double ptm_template_ico[PTM_NUM_POINTS_ICO][3];
+extern const double ptm_template_sc[PTM_NUM_POINTS_SC][3];
+extern const double ptm_template_dcub[PTM_NUM_POINTS_DCUB][3];
+extern const double ptm_template_dhex[PTM_NUM_POINTS_DHEX][3];
+extern const double ptm_template_graphene[PTM_NUM_POINTS_GRAPHENE][3];
 
 #endif
 
diff --git a/src/USER-QMMM/fix_qmmm.cpp b/src/USER-QMMM/fix_qmmm.cpp
index 6689ebdb9d..fab658f8f2 100644
--- a/src/USER-QMMM/fix_qmmm.cpp
+++ b/src/USER-QMMM/fix_qmmm.cpp
@@ -651,7 +651,7 @@ void FixQMMM::exchange_forces()
 
 void FixQMMM::init()
 {
-  if (strstr(update->integrate_style,"respa"))
+  if (utils::strmatch(update->integrate_style,"^respa"))
     error->all(FLERR,"Fix qmmm does not currently support r-RESPA");
 
   if (do_init) {
diff --git a/src/USER-QTB/fix_qbmsst.cpp b/src/USER-QTB/fix_qbmsst.cpp
index b221ecbca8..a9dfb83f06 100644
--- a/src/USER-QTB/fix_qbmsst.cpp
+++ b/src/USER-QTB/fix_qbmsst.cpp
@@ -18,21 +18,21 @@
 
 #include "fix_qbmsst.h"
 
-#include <cmath>
-#include <cstring>
-
 #include "atom.h"
-#include "force.h"
-#include "update.h"
-#include "modify.h"
+#include "comm.h"
 #include "compute.h"
 #include "domain.h"
-#include "comm.h"
-#include "random_mars.h"
-#include "memory.h"
 #include "error.h"
+#include "force.h"
 #include "kspace.h"
 #include "math_const.h"
+#include "memory.h"
+#include "modify.h"
+#include "random_mars.h"
+#include "update.h"
+
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -204,45 +204,23 @@ FixQBMSST::FixQBMSST(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
   // id = fix-ID + temp
   // compute group = all since pressure is always global (group all)
   //   and thus its KE/temperature contribution should use group all
-  int n = strlen(id) + 6;
-  id_temp = new char[n];
-  strcpy(id_temp,id);
-  strcat(id_temp,"_temp");
-  char **newarg = new char*[3];
-  newarg[0] = id_temp;
-  newarg[1] = const_cast<char *>("all");
-  newarg[2] = const_cast<char *>("temp");
-  modify->add_compute(3,newarg);
-  delete [] newarg;
+
+  id_temp = utils::strdup(std::string(id) + "_temp");
+  modify->add_compute(fmt::format("{} all temp",id_temp));
   tflag = 1;
 
   // create a new compute pressure style
   // id = fix-ID + press, compute group = all
   // pass id_temp as 4th arg to pressure constructor
-  n = strlen(id) + 7;
-  id_press = new char[n];
-  strcpy(id_press,id);
-  strcat(id_press,"_press");
-  newarg = new char*[4];
-  newarg[0] = id_press;
-  newarg[1] = const_cast<char *>("all");
-  newarg[2] = const_cast<char *>("pressure");
-  newarg[3] = id_temp;
-  modify->add_compute(4,newarg);
-  delete [] newarg;
+
+  id_press = utils::strdup(std::string(id) + "_press");
+  modify->add_compute(fmt::format("{} all pressure {}",id_press, id_temp));
   pflag = 1;
 
   // create a new compute potential energy compute
-  n = strlen(id) + 3;
-  id_pe = new char[n];
-  strcpy(id_pe,id);
-  strcat(id_pe,"_pe");
-  newarg = new char*[3];
-  newarg[0] = id_pe;
-  newarg[1] = (char*)"all";
-  newarg[2] = (char*)"pe";
-  modify->add_compute(3,newarg);
-  delete [] newarg;
+
+  id_pe = utils::strdup(std::string(id) + "_pe");
+  modify->add_compute(fmt::format("{} all pe",id_temp));
   peflag = 1;
 
   // allocate qbmsst
@@ -891,9 +869,7 @@ int FixQBMSST::modify_param(int narg, char **arg)
       tflag = 0;
     }
     delete [] id_temp;
-    int n = strlen(arg[1]) + 1;
-    id_temp = new char[n];
-    strcpy(id_temp,arg[1]);
+    id_temp = utils::strdup(arg[1]);
 
     int icompute = modify->find_compute(id_temp);
     if (icompute < 0) error->all(FLERR,"Could not find fix_modify temperature ID");
@@ -913,9 +889,7 @@ int FixQBMSST::modify_param(int narg, char **arg)
       pflag = 0;
     }
     delete [] id_press;
-    int n = strlen(arg[1]) + 1;
-    id_press = new char[n];
-    strcpy(id_press,arg[1]);
+    id_press = utils::strdup(arg[1]);
 
     int icompute = modify->find_compute(id_press);
     if (icompute < 0) error->all(FLERR,"Could not find fix_modify pressure ID");
diff --git a/src/USER-QTB/fix_qtb.cpp b/src/USER-QTB/fix_qtb.cpp
index 4c79fbeaae..a4f6e8678f 100644
--- a/src/USER-QTB/fix_qtb.cpp
+++ b/src/USER-QTB/fix_qtb.cpp
@@ -18,20 +18,20 @@
 
 #include "fix_qtb.h"
 
-#include <cmath>
-#include <cstring>
-
 #include "atom.h"
-#include "force.h"
-#include "update.h"
-#include "modify.h"
-#include "compute.h"
-#include "respa.h"
 #include "comm.h"
-#include "random_mars.h"
+#include "compute.h"
+#include "error.h"
+#include "force.h"
 #include "math_const.h"
 #include "memory.h"
-#include "error.h"
+#include "modify.h"
+#include "random_mars.h"
+#include "respa.h"
+#include "update.h"
+
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -216,7 +216,7 @@ void FixQTB::init()
    }
 
   // respa
-  if (strstr(update->integrate_style,"respa"))
+  if (utils::strmatch(update->integrate_style,"^respa"))
     nlevels_respa = ((Respa *) update->integrate)->nlevels;
 }
 
@@ -225,7 +225,7 @@ void FixQTB::init()
 ------------------------------------------------------------------------- */
 void FixQTB::setup(int vflag)
 {
-  if (strstr(update->integrate_style,"verlet"))
+  if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
     ((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1);
@@ -345,9 +345,7 @@ int FixQTB::modify_param(int narg, char **arg)
   if (strcmp(arg[0],"temp") == 0) {
     if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
     delete [] id_temp;
-    int n = strlen(arg[1]) + 1;
-    id_temp = new char[n];
-    strcpy(id_temp,arg[1]);
+    id_temp = utils::strdup(arg[1]);
 
     int icompute = modify->find_compute(id_temp);
     if (icompute < 0) error->all(FLERR,"Could not find fix_modify temperature ID");
diff --git a/src/USER-QUIP/pair_quip.cpp b/src/USER-QUIP/pair_quip.cpp
index f850925764..20a6c98cb8 100644
--- a/src/USER-QUIP/pair_quip.cpp
+++ b/src/USER-QUIP/pair_quip.cpp
@@ -16,21 +16,21 @@
                          Aidan Thompson (Sandia, athomps@sandia.gov)
 ------------------------------------------------------------------------- */
 
-#include <cmath>
-#include <cstdio>
-
-#include <cstring>
 #include "pair_quip.h"
+
 #include "atom.h"
-#include "update.h"
-#include "force.h"
 #include "comm.h"
-#include "neighbor.h"
+#include "domain.h"
+#include "error.h"
+#include "force.h"
+#include "memory.h"
 #include "neigh_list.h"
 #include "neigh_request.h"
-#include "memory.h"
-#include "error.h"
-#include "domain.h"
+#include "neighbor.h"
+#include "update.h"
+
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 
@@ -252,24 +252,17 @@ void PairQUIP::coeff(int narg, char **arg)
   if (!allocated) allocate();
 
   int n = atom->ntypes;
-  if (narg != (4+n)) {
-    char str[1024];
-    sprintf(str,"Number of arguments %d is not correct, it should be %d", narg, 4+n);
-    error->all(FLERR,str);
-  }
+  if (narg != (4+n))
+    error->all(FLERR,fmt::format("Number of arguments {} is not correct, "
+                                 "it should be {}", narg, 4+n));
 
   // ensure I,J args are * *
 
   if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
     error->all(FLERR,"Incorrect args for pair coefficients");
 
-  n_quip_file = strlen(arg[2]);
-  quip_file = new char[n_quip_file+1];
-  strcpy(quip_file,arg[2]);
-
-  n_quip_string = strlen(arg[3]);
-  quip_string = new char[n_quip_string+1];
-  strcpy(quip_string,arg[3]);
+  quip_file = utils::strdup(arg[2]);
+  quip_string = utils::strdup(arg[3]);
 
   for (int i = 4; i < narg; i++) {
     if (strcmp(arg[i],"NULL") == 0)
@@ -325,7 +318,6 @@ void PairQUIP::init_style()
 
   // Initialise neighbor list
   int irequest_full = neighbor->request(this);
-  neighbor->requests[irequest_full]->id = 1;
   neighbor->requests[irequest_full]->half = 0;
   neighbor->requests[irequest_full]->full = 1;
 }
diff --git a/src/USER-REACTION/fix_bond_react.cpp b/src/USER-REACTION/fix_bond_react.cpp
index 3098a1bd67..2b88a8a264 100644
--- a/src/USER-REACTION/fix_bond_react.cpp
+++ b/src/USER-REACTION/fix_bond_react.cpp
@@ -169,9 +169,7 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
       if (strcmp(arg[iarg+1],"yes") == 0) {
         if (iarg+4 > narg) error->all(FLERR,"Illegal fix bond/react command:"
                                       "'stabilization' keyword has too few arguments");
-        int n = strlen(arg[iarg+2]) + 1;
-        exclude_group = new char[n];
-        strcpy(exclude_group,arg[iarg+2]);
+        exclude_group = utils::strdup(arg[iarg+2]);
         stabilization_flag = 1;
         nve_limit_xmax = arg[iarg+3];
         iarg += 4;
@@ -273,9 +271,7 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
     groupbits[rxn] = group->bitmask[groupid];
 
     if (strncmp(arg[iarg],"v_",2) == 0) {
-      n = strlen(&arg[iarg][2]) + 1;
-      char *str = new char[n];
-      strcpy(str,&arg[iarg][2]);
+      char *str = utils::strdup(&arg[iarg][2]);
       var_id[NEVERY][rxn] = input->variable->find(str);
       if (var_id[NEVERY][rxn] < 0)
         error->all(FLERR,"Bond/react: Variable name does not exist");
@@ -291,9 +287,7 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
     iarg++;
 
     if (strncmp(arg[iarg],"v_",2) == 0) {
-      n = strlen(&arg[iarg][2]) + 1;
-      char *str = new char[n];
-      strcpy(str,&arg[iarg][2]);
+      char *str = utils::strdup(&arg[iarg][2]);
       var_id[RMIN][rxn] = input->variable->find(str);
       if (var_id[RMIN][rxn] < 0)
         error->all(FLERR,"Bond/react: Variable name does not exist");
@@ -312,9 +306,7 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
     iarg++;
 
     if (strncmp(arg[iarg],"v_",2) == 0) {
-      n = strlen(&arg[iarg][2]) + 1;
-      char *str = new char[n];
-      strcpy(str,&arg[iarg][2]);
+      char *str = utils::strdup(&arg[iarg][2]);
       var_id[RMAX][rxn] = input->variable->find(str);
       if (var_id[RMAX][rxn] < 0)
         error->all(FLERR,"Bond/react: Variable name does not exist");
@@ -340,8 +332,7 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
                                            "fix bond/react does not exist");
 
     //read superimpose file
-    files[rxn] = new char[strlen(arg[iarg])+1];
-    strcpy(files[rxn],arg[iarg]);
+    files[rxn] = utils::strdup(arg[iarg]);
     iarg++;
 
     while (iarg < narg && strcmp(arg[iarg],"react") != 0) {
@@ -350,9 +341,7 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
                                       "'prob' keyword has too few arguments");
         // check if probability is a variable
         if (strncmp(arg[iarg+1],"v_",2) == 0) {
-          int n = strlen(&arg[iarg+1][2]) + 1;
-          char *str = new char[n];
-          strcpy(str,&arg[iarg+1][2]);
+          char *str = utils::strdup(&arg[iarg+1][2]);
           var_id[PROB][rxn] = input->variable->find(str);
           if (var_id[PROB][rxn] < 0)
             error->all(FLERR,"Bond/react: Variable name does not exist");
@@ -537,7 +526,6 @@ FixBondReact::FixBondReact(LAMMPS *lmp, int narg, char **arg) :
   nmax = 0;
   partner = finalpartner = nullptr;
   distsq = nullptr;
-  probability = nullptr;
   maxattempt = 0;
   attempt = nullptr;
   nattempt = nullptr;
@@ -585,7 +573,6 @@ FixBondReact::~FixBondReact()
   memory->destroy(finalpartner);
   memory->destroy(nattempt);
   memory->destroy(distsq);
-  memory->destroy(probability);
   memory->destroy(attempt);
   memory->destroy(edge);
   memory->destroy(equivalences);
@@ -695,7 +682,6 @@ it will have the name 'i_limit_tags' and will be intitialized to 0 (not in group
 
 void FixBondReact::post_constructor()
 {
-  int len;
   // let's add the limit_tags per-atom property fix
   std::string cmd = std::string("bond_react_props_internal");
   id_fix2 = new char[cmd.size()+1];
@@ -729,21 +715,14 @@ void FixBondReact::post_constructor()
         fix3 = modify->fix[modify->nfix-1];
       }
 
-      len = strlen("statted_tags") + 1;
-      statted_id = new char[len];
-      strcpy(statted_id,"statted_tags");
+      statted_id = utils::strdup("statted_tags");
 
       // if static group exists, use as parent group
       // also, rename dynamic exclude_group by appending '_REACT'
       char *exclude_PARENT_group;
-      int n = strlen(exclude_group) + 1;
-      exclude_PARENT_group = new char[n];
-      strcpy(exclude_PARENT_group,exclude_group);
-      n += strlen("_REACT");
+      exclude_PARENT_group = utils::strdup(exclude_group);
       delete [] exclude_group;
-      exclude_group = new char[n];
-      strcpy(exclude_group,exclude_PARENT_group);
-      strcat(exclude_group,"_REACT");
+      exclude_group = utils::strdup(std::string(exclude_PARENT_group)+"_REACT");
 
       group->find_or_create(exclude_group);
       if (groupid == -1)
@@ -768,13 +747,8 @@ void FixBondReact::post_constructor()
       // sleeping code, for future capabilities
       custom_exclude_flag = 1;
       // first we have to find correct fix group reference
-      int n = strlen("GROUP_") + strlen(exclude_group) + 1;
-      char *fix_group = new char[n];
-      strcpy(fix_group,"GROUP_");
-      strcat(fix_group,exclude_group);
-      int ifix = modify->find_fix(fix_group);
+      int ifix = modify->find_fix(std::string("GROUP_")+exclude_group);
       Fix *fix = modify->fix[ifix];
-      delete [] fix_group;
 
       // this returns names of corresponding property
       int unused;
@@ -782,10 +756,7 @@ void FixBondReact::post_constructor()
       idprop = (char *) fix->extract("property",unused);
       if (idprop == nullptr)
         error->all(FLERR,"Exclude group must be a per-atom property group");
-
-      len = strlen(idprop) + 1;
-      statted_id = new char[len];
-      strcpy(statted_id,idprop);
+      statted_id = utils::strdup(idprop);
 
       // initialize per-atom statted_tags to 1
       // need to correct for smooth restarts
@@ -870,6 +841,9 @@ void FixBondReact::post_integrate()
     ghostly_rxn_count[i] = 0;
     nlocalskips[i] = 0;
     nghostlyskips[i] = 0;
+    // update reaction probability
+    if (var_flag[PROB][i])
+      fraction[i] = input->variable->compute_equal(var_id[PROB][i]);
   }
 
   if (nevery_check) {
@@ -890,16 +864,14 @@ void FixBondReact::post_integrate()
     memory->destroy(finalpartner);
     memory->destroy(distsq);
     memory->destroy(nattempt);
-    memory->destroy(probability);
     nmax = atom->nmax;
     memory->create(partner,nmax,"bond/react:partner");
     memory->create(finalpartner,nmax,"bond/react:finalpartner");
     memory->create(distsq,nmax,2,"bond/react:distsq");
     memory->create(nattempt,nreacts,"bond/react:nattempt");
-    memory->create(probability,nmax,"bond/react:probability");
   }
 
-  // reset create counts
+  // reset 'attempt' counts
   for (int i = 0; i < nreacts; i++) {
     nattempt[i] = 0;
   }
@@ -962,25 +934,14 @@ void FixBondReact::post_integrate()
       comm->reverse_comm_fix(this);
     }
 
-    // update reaction probability
-    if (var_flag[PROB][rxnID])
-      fraction[rxnID] = input->variable->compute_equal(var_id[PROB][rxnID]);
-
     // each atom now knows its winning partner
-    // for prob check, generate random value for each atom with a bond partner
-    // forward comm of partner and random value, so ghosts have it
-
-    if (fraction[rxnID] < 1.0) {
-      for (int i = 0; i < nlocal; i++)
-        if (partner[i]) probability[i] = random[rxnID]->uniform();
-    }
+    // forward comm of partner, so ghosts have it
 
     commflag = 2;
-    comm->forward_comm_fix(this,2);
+    comm->forward_comm_fix(this,1);
 
     // consider for reaction:
     // only if both atoms list each other as winning bond partner
-    //   and probability constraint is satisfied
     // if other atom is owned by another proc, it should do same thing
 
     int temp_nattempt = 0;
@@ -994,16 +955,6 @@ void FixBondReact::post_integrate()
         continue;
       }
 
-      // apply probability constraint using RN for atom with smallest ID
-
-      if (fraction[rxnID] < 1.0) {
-        if (tag[i] < tag[j]) {
-          if (probability[i] >= fraction[rxnID]) continue;
-        } else {
-          if (probability[j] >= fraction[rxnID]) continue;
-        }
-      }
-
       // store final bond partners and count the rxn possibility once
 
       finalpartner[i] = tag[j];
@@ -1031,23 +982,28 @@ void FixBondReact::post_integrate()
       if (finalpartner[i] == 0) continue;
 
       j = atom->map(finalpartner[i]);
-      // if (j < 0 || tag[i] < tag[j]) {
-      if (tag[i] < tag[j]) { //atom->map(std::min(tag[i],tag[j])) <= nlocal &&
-        if (nattempt[rxnID] == maxattempt) {
+      if (tag[i] < tag[j]) {
+        if (nattempt[rxnID] > maxattempt-2) {
           maxattempt += DELTA;
-          // third column of 'attempt': bond/react integer ID
+          // third dim of 'attempt': bond/react integer ID
           memory->grow(attempt,maxattempt,2,nreacts,"bond/react:attempt");
         }
         // to ensure types remain in same order
-        // unnecessary now taken from reaction map file
         if (iatomtype[rxnID] == type[i]) {
           attempt[nattempt[rxnID]][0][rxnID] = tag[i];
           attempt[nattempt[rxnID]][1][rxnID] = finalpartner[i];
+          nattempt[rxnID]++;
+          // add another attempt if initiator atoms are same type
+          if (iatomtype[rxnID] == jatomtype[rxnID]) {
+            attempt[nattempt[rxnID]][0][rxnID] = finalpartner[i];
+            attempt[nattempt[rxnID]][1][rxnID] = tag[i];
+            nattempt[rxnID]++;
+          }
         } else {
           attempt[nattempt[rxnID]][0][rxnID] = finalpartner[i];
           attempt[nattempt[rxnID]][1][rxnID] = tag[i];
+          nattempt[rxnID]++;
         }
-        nattempt[rxnID]++;
       }
     }
   }
@@ -1340,10 +1296,14 @@ void FixBondReact::superimpose_algorithm()
              (nxspecial[local_atom1][0] == 0 ||
               xspecial[local_atom1][0] == atom->tag[local_atom2]) &&
              check_constraints()) {
-          status = ACCEPT;
-          glove_ghostcheck();
-        } else
-          status = REJECT;
+          if (fraction[rxnID] < 1.0 &&
+              random[rxnID]->uniform() >= fraction[rxnID]) {
+            status = REJECT;
+          } else {
+            status = ACCEPT;
+            glove_ghostcheck();
+          }
+        } else status = REJECT;
       }
 
       avail_guesses = 0;
@@ -1380,8 +1340,11 @@ void FixBondReact::superimpose_algorithm()
           }
         }
 
-        if (status == ACCEPT && check_constraints()) { // reaction site found successfully!
-          glove_ghostcheck();
+        // reaction site found successfully!
+        if (status == ACCEPT) {
+          if (fraction[rxnID] < 1.0 &&
+              random[rxnID]->uniform() >= fraction[rxnID]) status = REJECT;
+          else glove_ghostcheck();
         }
         hang_catch++;
         // let's go ahead and catch the simplest of hangs
@@ -1402,11 +1365,17 @@ void FixBondReact::superimpose_algorithm()
 
   MPI_Allreduce(&local_rxn_count[0],&reaction_count[0],nreacts,MPI_INT,MPI_SUM,world);
 
+  int rxnflag = 0;
   if (me == 0)
-    for (int i = 0; i < nreacts; i++)
+    for (int i = 0; i < nreacts; i++) {
       reaction_count_total[i] += reaction_count[i] + ghostly_rxn_count[i];
+      rxnflag += reaction_count[i] + ghostly_rxn_count[i];
+    }
 
   MPI_Bcast(&reaction_count_total[0], nreacts, MPI_INT, 0, world);
+  MPI_Bcast(&rxnflag, 1, MPI_INT, 0, world);
+
+  if (!rxnflag) return;
 
   // check if we overstepped our reaction limit
   for (int i = 0; i < nreacts; i++) {
@@ -1622,8 +1591,8 @@ void FixBondReact::check_a_neighbor()
 
             glove_counter++;
             if (glove_counter == onemol->natoms) {
-              status = ACCEPT;
-              ring_check();
+              if (ring_check() && check_constraints()) status = ACCEPT;
+              else status = GUESSFAIL;
               return;
             }
             // status should still == PROCEED
@@ -1674,8 +1643,8 @@ void FixBondReact::check_a_neighbor()
 
         glove_counter++;
         if (glove_counter == onemol->natoms) {
-          status = ACCEPT;
-          ring_check();
+          if (ring_check() && check_constraints()) status = ACCEPT;
+          else status = GUESSFAIL;
           return;
           // will never complete here when there are edge atoms
           // ...actually that could be wrong if people get creative...shouldn't affect anything
@@ -1786,8 +1755,8 @@ void FixBondReact::inner_crosscheck_loop()
   }
   glove_counter++;
   if (glove_counter == onemol->natoms) {
-    status = ACCEPT;
-    ring_check();
+    if (ring_check() && check_constraints()) status = ACCEPT;
+    else status = GUESSFAIL;
     return;
   }
   status = CONTINUE;
@@ -1798,21 +1767,17 @@ void FixBondReact::inner_crosscheck_loop()
   Necessary for certain ringed structures
 ------------------------------------------------------------------------- */
 
-void FixBondReact::ring_check()
+int FixBondReact::ring_check()
 {
   // ring_check can be made more efficient by re-introducing 'frozen' atoms
   // 'frozen' atoms have been assigned and also are no longer pioneers
 
   // double check the number of neighbors match for all non-edge atoms
   // otherwise, atoms at 'end' of symmetric ring can behave like edge atoms
-  for (int i = 0; i < onemol->natoms; i++) {
-    if (edge[i][rxnID] == 0) {
-      if (onemol_nxspecial[i][0] != nxspecial[atom->map(glove[i][1])][0]) {
-        status = GUESSFAIL;
-        return;
-      }
-    }
-  }
+  for (int i = 0; i < onemol->natoms; i++)
+    if (edge[i][rxnID] == 0 &&
+        onemol_nxspecial[i][0] != nxspecial[atom->map(glove[i][1])][0])
+      return 0;
 
   for (int i = 0; i < onemol->natoms; i++) {
     for (int j = 0; j < onemol_nxspecial[i][0]; j++) {
@@ -1824,12 +1789,10 @@ void FixBondReact::ring_check()
           break;
         }
       }
-      if (ring_fail == 1) {
-        status = GUESSFAIL;
-        return;
-      }
+      if (ring_fail == 1) return 0;
     }
   }
+  return 1;
 }
 
 /* ----------------------------------------------------------------------
@@ -2547,9 +2510,9 @@ we give them back to the system thermostat
 
 void FixBondReact::unlimit_bond()
 {
-  //let's now unlimit in terms of i_limit_tags
-  //we just run through all nlocal, looking for > limit_duration
-  //then we return i_limit_tag to 0 (which removes from dynamic group)
+  // let's now unlimit in terms of i_limit_tags
+  // we just run through all nlocal, looking for > limit_duration
+  // then we return i_limit_tag to 0 (which removes from dynamic group)
   int flag;
   int index1 = atom->find_custom("limit_tags",flag);
   int *i_limit_tags = atom->ivector[index1];
@@ -2563,18 +2526,21 @@ void FixBondReact::unlimit_bond()
   int index3 = atom->find_custom("react_tags",flag);
   int *i_react_tags = atom->ivector[index3];
 
+  int unlimitflag = 0;
   for (int i = 0; i < atom->nlocal; i++) {
     // unlimit atoms for next step! this resolves # of procs disparity, mostly
     // first '1': indexing offset, second '1': for next step
-    if (i_limit_tags[i] != 0 && (update->ntimestep + 1 - i_limit_tags[i]) > limit_duration[i_react_tags[i]]) { // + 1
+    if (i_limit_tags[i] != 0 && (update->ntimestep + 1 - i_limit_tags[i]) > limit_duration[i_react_tags[i]]) {
+      unlimitflag = 1;
       i_limit_tags[i] = 0;
       if (stabilization_flag == 1) i_statted_tags[i] = 1;
       i_react_tags[i] = 0;
     }
   }
 
-  //really should only communicate this per-atom property, not entire reneighboring
-  next_reneighbor = update->ntimestep;
+  // really should only communicate this per-atom property, not entire reneighboring
+  MPI_Allreduce(MPI_IN_PLACE,&unlimitflag,1,MPI_INT,MPI_MAX,world);
+  if (unlimitflag) next_reneighbor = update->ntimestep;
 }
 
 /* ----------------------------------------------------------------------
@@ -2705,7 +2671,7 @@ update molecule IDs, charges, types, special lists and all topology
 
 void FixBondReact::update_everything()
 {
-  int nlocal; // must be defined after create_atoms
+  int nlocal = atom->nlocal; // must be redefined after create atoms
   int *type = atom->type;
   int **nspecial = atom->nspecial;
   tagint **special = atom->special;
@@ -2717,6 +2683,9 @@ void FixBondReact::update_everything()
   // used when deleting atoms
   int ndel,ndelone;
   int *mark;
+  int nmark = nlocal;
+  memory->create(mark,nmark,"bond/react:mark");
+  for (int i = 0; i < nmark; i++) mark[i] = 0;
   tagint *tag = atom->tag;
   AtomVec *avec = atom->avec;
 
@@ -2778,8 +2747,11 @@ void FixBondReact::update_everything()
 
     // mark to-delete atoms
     nlocal = atom->nlocal;
-    mark = new int[nlocal];
-    for (int i = 0; i < nlocal; i++) mark[i] = 0;
+    if (nlocal > nmark) {
+      memory->grow(mark,nlocal,"bond/react:mark");
+      for (int i = nmark; i < nlocal; i++) mark[i] = 0;
+      nmark = nlocal;
+    }
     for (int i = 0; i < update_num_mega; i++) {
       rxnID = update_mega_glove[0][i];
       onemol = atom->molecules[unreacted_mol[rxnID]];
@@ -3228,7 +3200,7 @@ void FixBondReact::update_everything()
       }
     }
   }
-  delete [] mark;
+  memory->destroy(mark);
 
   MPI_Allreduce(&ndelone,&ndel,1,MPI_INT,MPI_SUM,world);
 
@@ -3941,20 +3913,10 @@ int FixBondReact::pack_forward_comm(int n, int *list, double *buf,
 
   m = 0;
 
-  if (commflag == 1) {
-    for (i = 0; i < n; i++) {
-      j = list[i];
-      printf("hello you shouldn't be here\n");
-      //buf[m++] = ubuf(bondcount[j]).d;
-    }
-    return m;
-  }
-
   if (commflag == 2) {
     for (i = 0; i < n; i++) {
       j = list[i];
       buf[m++] = ubuf(partner[j]).d;
-      buf[m++] = probability[j];
     }
     return m;
   }
@@ -3980,15 +3942,9 @@ void FixBondReact::unpack_forward_comm(int n, int first, double *buf)
   m = 0;
   last = first + n;
 
-  if (commflag == 1) {
+  if (commflag == 2) {
     for (i = first; i < last; i++)
-      printf("hello you shouldn't be here\n");
-    // bondcount[i] = (int) ubuf(buf[m++]).i;
-  } else if (commflag == 2) {
-    for (i = first; i < last; i++) {
       partner[i] = (tagint) ubuf(buf[m++]).i;
-      probability[i] = buf[m++];
-    }
   } else {
     m = 0;
     last = first + n;
@@ -4029,20 +3985,18 @@ void FixBondReact::unpack_reverse_comm(int n, int *list, double *buf)
 
   m = 0;
 
-  if (commflag != 1) {
-    for (i = 0; i < n; i++) {
-      j = list[i];
-      if (closeneigh[rxnID] != 0) {
-        if (buf[m+1] < distsq[j][1]) {
-          partner[j] = (tagint) ubuf(buf[m++]).i;
-          distsq[j][1] = buf[m++];
-        } else m += 2;
-      } else {
-        if (buf[m+1] > distsq[j][0]) {
-          partner[j] = (tagint) ubuf(buf[m++]).i;
-          distsq[j][0] = buf[m++];
-        } else m += 2;
-      }
+  for (i = 0; i < n; i++) {
+    j = list[i];
+    if (closeneigh[rxnID] != 0) {
+      if (buf[m+1] < distsq[j][1]) {
+        partner[j] = (tagint) ubuf(buf[m++]).i;
+        distsq[j][1] = buf[m++];
+      } else m += 2;
+    } else {
+      if (buf[m+1] > distsq[j][0]) {
+        partner[j] = (tagint) ubuf(buf[m++]).i;
+        distsq[j][0] = buf[m++];
+      } else m += 2;
     }
   }
 }
diff --git a/src/USER-REACTION/fix_bond_react.h b/src/USER-REACTION/fix_bond_react.h
index 87a5945d45..67788df217 100644
--- a/src/USER-REACTION/fix_bond_react.h
+++ b/src/USER-REACTION/fix_bond_react.h
@@ -86,7 +86,7 @@ class FixBondReact : public Fix {
   int nmax; // max num local atoms
   int max_natoms; // max natoms in a molecule template
   tagint *partner,*finalpartner;
-  double **distsq,*probability;
+  double **distsq;
   int *nattempt;
   int maxattempt;
   int allnattempt;
@@ -171,7 +171,7 @@ class FixBondReact : public Fix {
   void check_a_neighbor();
   void crosscheck_the_neighbor();
   void inner_crosscheck_loop();
-  void ring_check();
+  int ring_check();
   int check_constraints();
   void get_IDcoords(int, int, double *);
   double get_temperature(tagint **, int, int);
diff --git a/src/USER-REAXC/fix_qeq_reax.cpp b/src/USER-REAXC/fix_qeq_reax.cpp
index 355cbbb770..3109950ff2 100644
--- a/src/USER-REAXC/fix_qeq_reax.cpp
+++ b/src/USER-REAXC/fix_qeq_reax.cpp
@@ -20,22 +20,24 @@
 
 #include "fix_qeq_reax.h"
 
-#include <cmath>
-#include <cstring>
-#include "pair_reaxc.h"
 #include "atom.h"
+#include "citeme.h"
 #include "comm.h"
-#include "neighbor.h"
-#include "neigh_list.h"
-#include "neigh_request.h"
-#include "update.h"
+#include "error.h"
 #include "force.h"
 #include "group.h"
-#include "pair.h"
-#include "respa.h"
 #include "memory.h"
-#include "citeme.h"
-#include "error.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "neighbor.h"
+#include "pair.h"
+#include "pair_reaxc.h"
+#include "respa.h"
+#include "update.h"
+
+#include <cmath>
+#include <cstring>
+
 #include "reaxc_defs.h"
 #include "reaxc_types.h"
 
@@ -70,9 +72,7 @@ FixQEqReax::FixQEqReax(LAMMPS *lmp, int narg, char **arg) :
   swa = utils::numeric(FLERR,arg[4],false,lmp);
   swb = utils::numeric(FLERR,arg[5],false,lmp);
   tolerance = utils::numeric(FLERR,arg[6],false,lmp);
-  int len = strlen(arg[7]) + 1;
-  pertype_option = new char[len];
-  strcpy(pertype_option,arg[7]);
+  pertype_option = utils::strdup(arg[7]);
 
   // dual CG support only available for USER-OMP variant
   // check for compatibility is in Fix::post_constructor()
@@ -370,7 +370,7 @@ void FixQEqReax::init()
   init_shielding();
   init_taper();
 
-  if (strstr(update->integrate_style,"respa"))
+  if (utils::strmatch(update->integrate_style,"^respa"))
     nlevels_respa = ((Respa *) update->integrate)->nlevels;
 }
 
diff --git a/src/USER-REAXC/fix_reaxc_species.cpp b/src/USER-REAXC/fix_reaxc_species.cpp
index e90cde2529..81b1dafa61 100644
--- a/src/USER-REAXC/fix_reaxc_species.cpp
+++ b/src/USER-REAXC/fix_reaxc_species.cpp
@@ -18,20 +18,21 @@
 
 #include "fix_reaxc_species.h"
 
-
-#include <cstring>
-#include "fix_ave_atom.h"
 #include "atom.h"
-#include "domain.h"
-#include "update.h"
-#include "modify.h"
-#include "neighbor.h"
-#include "neigh_list.h"
 #include "comm.h"
+#include "domain.h"
+#include "error.h"
+#include "fix_ave_atom.h"
 #include "force.h"
 #include "memory.h"
-#include "error.h"
+#include "modify.h"
+#include "neigh_list.h"
+#include "neighbor.h"
 #include "pair_reaxc.h"
+#include "update.h"
+
+#include <cstring>
+
 #include "reaxc_defs.h"
 
 using namespace LAMMPS_NS;
diff --git a/src/USER-REAXC/pair_reaxc.cpp b/src/USER-REAXC/pair_reaxc.cpp
index fe78fbbb37..4d6f240ec6 100644
--- a/src/USER-REAXC/pair_reaxc.cpp
+++ b/src/USER-REAXC/pair_reaxc.cpp
@@ -22,23 +22,23 @@
 
 #include "pair_reaxc.h"
 
-#include <cmath>
-
-#include <cstring>
-#include <strings.h>
 #include "atom.h"
-#include "update.h"
-#include "force.h"
+#include "citeme.h"
 #include "comm.h"
-#include "neighbor.h"
-#include "neigh_list.h"
-#include "neigh_request.h"
-#include "modify.h"
+#include "error.h"
 #include "fix.h"
 #include "fix_reaxc.h"
-#include "citeme.h"
+#include "force.h"
 #include "memory.h"
-#include "error.h"
+#include "modify.h"
+#include "neigh_list.h"
+#include "neigh_request.h"
+#include "neighbor.h"
+#include "update.h"
+
+#include <cmath>
+#include <cstring>
+#include <strings.h>    // for strcasecmp()
 
 #include "reaxc_defs.h"
 #include "reaxc_types.h"
@@ -175,7 +175,6 @@ PairReaxC::~PairReaxC()
     memory->destroy(setflag);
     memory->destroy(cutsq);
     memory->destroy(cutghost);
-    delete [] map;
 
     delete [] chi;
     delete [] eta;
diff --git a/src/USER-REAXC/pair_reaxc.h b/src/USER-REAXC/pair_reaxc.h
index a833ddbcf0..53b41ba9c8 100644
--- a/src/USER-REAXC/pair_reaxc.h
+++ b/src/USER-REAXC/pair_reaxc.h
@@ -62,9 +62,6 @@ class PairReaxC : public Pair {
  protected:
   char *fix_id;
   double cutmax;
-  int nelements;                // # of unique elements
-  char **elements;              // names of unique elements
-  int *map;
   class FixReaxC *fix_reax;
 
   double *chi,*eta,*gamma;
diff --git a/src/USER-REAXC/reaxc_tool_box.cpp b/src/USER-REAXC/reaxc_tool_box.cpp
index f0171d2108..abab3f2b43 100644
--- a/src/USER-REAXC/reaxc_tool_box.cpp
+++ b/src/USER-REAXC/reaxc_tool_box.cpp
@@ -25,10 +25,11 @@
   ----------------------------------------------------------------------*/
 
 #include "reaxc_tool_box.h"
+#include "reaxc_defs.h"
+
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include "reaxc_defs.h"
 
 #include "error.h"
 
@@ -49,62 +50,58 @@ int Tokenize( char* s, char*** tok )
   return count;
 }
 
-
-
 /* safe malloc */
 void *smalloc( LAMMPS_NS::Error *error_ptr, rc_bigint n, const char *name )
 {
   void *ptr;
-  char errmsg[256];
 
   if (n <= 0) {
-    snprintf(errmsg, 256, "Trying to allocate %ld bytes for array %s. "
-              "returning NULL.", n, name);
+    auto errmsg = fmt::format("Trying to allocate {} bytes for array {}. "
+                              "returning NULL.", n, name);
     if (error_ptr) error_ptr->one(FLERR,errmsg);
-    else fputs(errmsg,stderr);
+    else fputs(errmsg.c_str(),stderr);
 
     return nullptr;
   }
 
   ptr = malloc( n );
   if (ptr == nullptr) {
-    snprintf(errmsg, 256, "Failed to allocate %ld bytes for array %s", n, name);
+    auto errmsg = fmt::format("Failed to allocate {} bytes for array {}",
+                              n, name);
     if (error_ptr) error_ptr->one(FLERR,errmsg);
-    else fputs(errmsg,stderr);
+    else fputs(errmsg.c_str(),stderr);
   }
 
   return ptr;
 }
 
-
 /* safe calloc */
 void *scalloc( LAMMPS_NS::Error *error_ptr, rc_bigint n, rc_bigint size, const char *name )
 {
   void *ptr;
-  char errmsg[256];
 
   if (n <= 0) {
-    snprintf(errmsg, 256, "Trying to allocate %ld elements for array %s. "
-            "returning NULL.\n", n, name );
+    auto errmsg = fmt::format("Trying to allocate {} elements for array {}. "
+            "returning NULL.\n", n, name);
     if (error_ptr) error_ptr->one(FLERR,errmsg);
-    else fputs(errmsg,stderr);
+    else fputs(errmsg.c_str(),stderr);
     return nullptr;
   }
 
   if (size <= 0) {
-    snprintf(errmsg, 256, "Elements size for array %s is %ld. "
-             "returning NULL", name, size );
+    auto errmsg = fmt::format("Elements size for array {} is {}. "
+             "returning NULL", name, size);
     if (error_ptr) error_ptr->one(FLERR,errmsg);
-    else fputs(errmsg,stderr);
+    else fputs(errmsg.c_str(),stderr);
     return nullptr;
   }
 
   ptr = calloc( n, size );
   if (ptr == nullptr) {
-    char errmsg[256];
-    snprintf(errmsg, 256, "Failed to allocate %ld bytes for array %s", n*size, name);
+    auto errmsg = fmt::format("Failed to allocate {} bytes for array {}",
+                              n*size, name);
     if (error_ptr) error_ptr->one(FLERR,errmsg);
-    else fputs(errmsg,stderr);
+    else fputs(errmsg.c_str(),stderr);
   }
 
   return ptr;
@@ -115,14 +112,14 @@ void *scalloc( LAMMPS_NS::Error *error_ptr, rc_bigint n, rc_bigint size, const c
 void sfree( LAMMPS_NS::Error* error_ptr, void *ptr, const char *name )
 {
   if (ptr == nullptr) {
-    char errmsg[256];
-    snprintf(errmsg, 256, "Trying to free the already NULL pointer %s", name );
+    auto errmsg = fmt::format("Trying to free the already free()'d pointer {}",
+                              name);
     if (error_ptr) error_ptr->one(FLERR,errmsg);
-    else fputs(errmsg,stderr);
+    else fputs(errmsg.c_str(),stderr);
     return;
   }
 
-  free( ptr );
+  free(ptr);
   ptr = nullptr;
 }
 
diff --git a/src/USER-REAXC/reaxc_traj.h b/src/USER-REAXC/reaxc_traj.h
index 4966bf11d8..2ff5995204 100644
--- a/src/USER-REAXC/reaxc_traj.h
+++ b/src/USER-REAXC/reaxc_traj.h
@@ -36,14 +36,18 @@
 #define HEADER_LINE_LEN 62
 #define STR_LINE  "%-37s%-24s\n"
 #define INT_LINE  "%-37s%-24d\n"
-#define BIGINT_LINE  "%-37s%-24ld\n"
+#if defined(LAMMPS_SMALLSMALL)
+#define BIGINT_LINE  "%-37s%-24d\n"
+#else
+#define BIGINT_LINE  "%-37s%-24lld\n"
+#endif
 #define INT2_LINE  "%-36s%-12d,%-12d\n"
 #define REAL_LINE "%-37s%-24.3f\n"
 #define SCI_LINE  "%-37s%-24g\n"
 #define REAL3_LINE "%-32s%9.3f,%9.3f,%9.3f\n"
 
 #if defined(LAMMPS_BIGBIG)
-#define INIT_DESC "%9ld%3d%9s%10.3f\n" //AtomID - AtomType, AtomName, AtomMass
+#define INIT_DESC "%9lld%3d%9s%10.3f\n" //AtomID - AtomType, AtomName, AtomMass
 #else
 #define INIT_DESC "%9d%3d%9s%10.3f\n" //AtomID - AtomType, AtomName, AtomMass
 #endif
@@ -56,7 +60,7 @@
 #define SIZE_INFO_LEN3 31
 
 #if defined(LAMMPS_BIGBIG)
-#define ATOM_BASIC "%9ld%10.3f%10.3f%10.3f%10.3f\n" //AtomID AtomType (X Y Z) Charge
+#define ATOM_BASIC "%9lld%10.3f%10.3f%10.3f%10.3f\n" //AtomID AtomType (X Y Z) Charge
 #define ATOM_wV    "%9ld%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f\n" //AtomID (X Y Z) (Vx Vy Vz) Charge
 #define ATOM_wF    "%9ld%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f\n" //AtomID (X Y Z) (Fx Fy Fz) Charge
 #define ATOM_FULL  "%9ld%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f%10.3f\n" //AtomID (X Y Z) (Vx Vy Vz) (Fx Fy Fz) Charge
@@ -72,9 +76,9 @@
 #define ATOM_FULL_LEN 110
 
 #if defined(LAMMPS_BIGBIG)
-#define BOND_BASIC "%9ld%9ld%10.3f%10.3f\n" // Atom1 Atom2 Dist Total_BO
-#define BOND_FULL  "%9ld%9ld%10.3f%10.3f%10.3f%10.3f%10.3f\n" // Atom1 Atom2 Dist Total_BO BOs BOpi BOpi2
-#define ANGLE_BASIC "%9ld%9ld%9ld%10.3f\n" // Atom1 Atom2 Atom3 Theta
+#define BOND_BASIC "%9lld%9lld%10.3f%10.3f\n" // Atom1 Atom2 Dist Total_BO
+#define BOND_FULL  "%9lld%9lld%10.3f%10.3f%10.3f%10.3f%10.3f\n" // Atom1 Atom2 Dist Total_BO BOs BOpi BOpi2
+#define ANGLE_BASIC "%9lld%9lld%9lld%10.3f\n" // Atom1 Atom2 Atom3 Theta
 #else
 #define BOND_BASIC "%9d%9d%10.3f%10.3f\n" // Atom1 Atom2 Dist Total_BO
 #define BOND_FULL  "%9d%9d%10.3f%10.3f%10.3f%10.3f%10.3f\n" // Atom1 Atom2 Dist Total_BO BOs BOpi BOpi2
diff --git a/src/USER-SCAFACOS/scafacos.cpp b/src/USER-SCAFACOS/scafacos.cpp
index 0ce027ec1e..fa12cffe4c 100644
--- a/src/USER-SCAFACOS/scafacos.cpp
+++ b/src/USER-SCAFACOS/scafacos.cpp
@@ -15,21 +15,22 @@
    Contributing author: Rene Halver (JSC)
 ------------------------------------------------------------------------- */
 
-#include <cstdio>
-#include <cstring>
-#include <cstdlib>
 #include "scafacos.h"
+
 #include "atom.h"
 #include "comm.h"
 #include "domain.h"
+#include "error.h"
 #include "force.h"
 #include "memory.h"
-#include "error.h"
+
+#include <cstring>
+#include <cstdlib>
+#include <string>
+#include <sstream>
 
 // ScaFaCoS library
 
-#include <string>
-#include <sstream>
 #include "fcs.h"
 
 using namespace LAMMPS_NS;
@@ -54,9 +55,7 @@ void Scafacos::settings(int narg, char **arg)
 {
   if (narg != 2) error->all(FLERR,"Illegal scafacos command");
 
-  int n = strlen(arg[0]) + 1;
-  method = new char[n];
-  strcpy(method,arg[0]);
+  method = utils::strdup(arg[0]);
   tolerance = utils::numeric(FLERR,arg[1],false,lmp);
 
   // optional ScaFaCoS library setting defaults
diff --git a/src/USER-SMD/fix_smd_setvel.cpp b/src/USER-SMD/fix_smd_setvel.cpp
index f4c23e9f7a..312deb4d19 100644
--- a/src/USER-SMD/fix_smd_setvel.cpp
+++ b/src/USER-SMD/fix_smd_setvel.cpp
@@ -60,9 +60,7 @@ FixSMDSetVel::FixSMDSetVel(LAMMPS *lmp, int narg, char **arg) :
         xstr = ystr = zstr = nullptr;
 
         if (strstr(arg[3], "v_") == arg[3]) {
-                int n = strlen(&arg[3][2]) + 1;
-                xstr = new char[n];
-                strcpy(xstr, &arg[3][2]);
+          xstr = utils::strdup( &arg[3][2]);
         } else if (strcmp(arg[3], "NULL") == 0) {
                 xstyle = NONE;
         } else {
@@ -70,9 +68,7 @@ FixSMDSetVel::FixSMDSetVel(LAMMPS *lmp, int narg, char **arg) :
                 xstyle = CONSTANT;
         }
         if (strstr(arg[4], "v_") == arg[4]) {
-                int n = strlen(&arg[4][2]) + 1;
-                ystr = new char[n];
-                strcpy(ystr, &arg[4][2]);
+          ystr = utils::strdup( &arg[4][2]);
         } else if (strcmp(arg[4], "NULL") == 0) {
                 ystyle = NONE;
         } else {
@@ -80,9 +76,7 @@ FixSMDSetVel::FixSMDSetVel(LAMMPS *lmp, int narg, char **arg) :
                 ystyle = CONSTANT;
         }
         if (strstr(arg[5], "v_") == arg[5]) {
-                int n = strlen(&arg[5][2]) + 1;
-                zstr = new char[n];
-                strcpy(zstr, &arg[5][2]);
+          zstr = utils::strdup( &arg[5][2]);
         } else if (strcmp(arg[5], "NULL") == 0) {
                 zstyle = NONE;
         } else {
@@ -103,9 +97,7 @@ FixSMDSetVel::FixSMDSetVel(LAMMPS *lmp, int narg, char **arg) :
                         iregion = domain->find_region(arg[iarg + 1]);
                         if (iregion == -1)
                                 error->all(FLERR, "Region ID for fix setvelocity does not exist");
-                        int n = strlen(arg[iarg + 1]) + 1;
-                        idregion = new char[n];
-                        strcpy(idregion, arg[iarg + 1]);
+                        idregion = utils::strdup( arg[iarg + 1]);
                         iarg += 2;
                 } else
                         error->all(FLERR, "Illegal fix setvelocity command");
@@ -216,7 +208,7 @@ void FixSMDSetVel::init() {
 /* ---------------------------------------------------------------------- */
 
 void FixSMDSetVel::setup(int vflag) {
-        if (strstr(update->integrate_style, "verlet"))
+        if (utils::strmatch(update->integrate_style,"^verlet"))
                 post_force(vflag);
         else
       error->all(FLERR,"Fix smd/setvel does not support RESPA");
diff --git a/src/USER-SMD/fix_smd_wall_surface.cpp b/src/USER-SMD/fix_smd_wall_surface.cpp
index f37c9ec873..e9d32b5684 100644
--- a/src/USER-SMD/fix_smd_wall_surface.cpp
+++ b/src/USER-SMD/fix_smd_wall_surface.cpp
@@ -184,32 +184,6 @@ void FixSMDWallSurface::setup(int /*vflag*/) {
         read_triangles(0);
 }
 
-/* ----------------------------------------------------------------------
- function to determine number of values in a text line
- ------------------------------------------------------------------------- */
-
-int FixSMDWallSurface::count_words(const char *line) {
-        int n = strlen(line) + 1;
-        char *copy;
-        memory->create(copy, n, "atom:copy");
-        strcpy(copy, line);
-
-        char *ptr;
-        if ((ptr = strchr(copy, '#')))
-                *ptr = '\0';
-
-        if (strtok(copy, " \t\n\r\f") == nullptr) {
-                memory->destroy(copy);
-                return 0;
-        }
-        n = 1;
-        while (strtok(nullptr, " \t\n\r\f"))
-                n++;
-
-        memory->destroy(copy);
-        return n;
-}
-
 /* ----------------------------------------------------------------------
  size of atom nlocal's restart data
  ------------------------------------------------------------------------- */
@@ -265,7 +239,7 @@ void FixSMDWallSurface::read_triangles(int pass) {
     error->one(FLERR,"error reading number of triangle pairs");
   }
 
-  nwords = count_words(line);
+  nwords = utils::count_words(line);
   if (nwords < 1) {
     error->one(FLERR,"first line of file is incorrect");
   }
@@ -290,7 +264,7 @@ void FixSMDWallSurface::read_triangles(int pass) {
   while (fgets(line, sizeof(line), fp)) { // read a line, should be the facet line
 
     // evaluate facet line
-    nwords = count_words(line);
+    nwords = utils::count_words(line);
     if (nwords != 5) {
       //sprintf(str, "found end solid line");
       //error->message(FLERR, str);
@@ -322,7 +296,7 @@ void FixSMDWallSurface::read_triangles(int pass) {
       error->one(FLERR, "error reading outer loop");
     }
 
-    nwords = count_words(line);
+    nwords = utils::count_words(line);
     if (nwords != 2) {
       error->one(FLERR,"error reading outer loop");
     }
@@ -335,7 +309,7 @@ void FixSMDWallSurface::read_triangles(int pass) {
         error->one(FLERR,"error reading vertex line");
       }
 
-      nwords = count_words(line);
+      nwords = utils::count_words(line);
       if (nwords != 4) {
         error->one(FLERR,"error reading vertex line");
       }
@@ -366,7 +340,7 @@ void FixSMDWallSurface::read_triangles(int pass) {
       error->one(FLERR, "error reading endloop");
     }
 
-    nwords = count_words(line);
+    nwords = utils::count_words(line);
     if (nwords != 1) {
       error->one(FLERR,"error reading endloop");
     }
@@ -377,7 +351,7 @@ void FixSMDWallSurface::read_triangles(int pass) {
       error->one(FLERR,"error reading endfacet");
     }
 
-    nwords = count_words(line);
+    nwords = utils::count_words(line);
     if (nwords != 1) {
       error->one(FLERR,"error reading endfacet");
     }
diff --git a/src/USER-SMD/fix_smd_wall_surface.h b/src/USER-SMD/fix_smd_wall_surface.h
index 10f80c4ca8..3ff2b49737 100644
--- a/src/USER-SMD/fix_smd_wall_surface.h
+++ b/src/USER-SMD/fix_smd_wall_surface.h
@@ -34,7 +34,6 @@ public:
         void setup(int);
         void min_setup(int);
 
-        int count_words(const char *line);
         void read_triangles(int pass);
 
 private:
diff --git a/src/USER-SMTBQ/pair_smtbq.cpp b/src/USER-SMTBQ/pair_smtbq.cpp
index 7ed37fefc4..5a27855a47 100644
--- a/src/USER-SMTBQ/pair_smtbq.cpp
+++ b/src/USER-SMTBQ/pair_smtbq.cpp
@@ -91,10 +91,6 @@ PairSMTBQ::PairSMTBQ(LAMMPS *lmp) : Pair(lmp)
   ds = 0.0;
   kmax = 0;
 
-  nelements = 0;
-  elements = nullptr;
-  nparams = 0;
-  maxparam = 0;
   params = nullptr;
   intparams = nullptr;
 
@@ -153,8 +149,6 @@ PairSMTBQ::~PairSMTBQ()
 {
   int i;
   if (elements) {
-    for ( i = 0; i < nelements; i++) delete [] elements[i];
-
     for (i = 0; i < atom->ntypes ; i++ ) free( params[i].nom);
     for (i = 1; i <= maxintparam ; i++ ) free( intparams[i].typepot);
     for (i = 1; i <= maxintparam ; i++ ) free( intparams[i].mode);
@@ -166,7 +160,6 @@ PairSMTBQ::~PairSMTBQ()
   free(writeenerg);
   free(Bavard);
 
-  delete [] elements;
   memory->sfree(params);
   memory->sfree(intparams);
 
@@ -216,7 +209,6 @@ PairSMTBQ::~PairSMTBQ()
   if (allocated) {
     memory->destroy(setflag);
     memory->destroy(cutsq);
-    delete [] map;
     delete [] esm;
   }
 
@@ -252,92 +244,30 @@ void PairSMTBQ::settings(int narg, char ** /* arg */)
 
 void PairSMTBQ::coeff(int narg, char **arg)
 {
-  int i,j,n;
-
   if (!allocated) allocate();
 
-  if (strstr(force->pair_style,"hybrid"))
+  if (utils::strmatch(force->pair_style,"^hybrid"))
     error->all(FLERR,"Pair style SMTBQ is not compatible with hybrid styles");
 
-  if (narg != 3 + atom->ntypes)
-    error->all(FLERR,"Incorrect args for pair coefficients");
-
-  // insure I,J args are * *
-
-  if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
-    error->all(FLERR,"Incorrect args for pair coefficients");
-
-  // read args that map atom types to elements in potential file
-  // map[i] = which element the Ith atom type is, -1 if "NULL"
-  // nelements = # of unique elements
-  // elements = list of element names
-
-  if (elements) {
-    for (i = 0; i < nelements; i++) delete [] elements[i];
-    delete [] elements;
-  }
-  elements = new char*[atom->ntypes];
-  for (i = 0; i < atom->ntypes; i++) elements[i] = nullptr;
-
-  nelements = 0;
-  for (i = 3; i < narg; i++) {
-    if (strcmp(arg[i],"NULL") == 0) {
-      map[i-2] = -1;
-      continue;
-    }
-    for (j = 0; j < nelements; j++)
-      if (strcmp(arg[i],elements[j]) == 0) break;
-    map[i-2] = j;
-    if (j == nelements) {
-      n = strlen(arg[i]) + 1;
-      elements[j] = new char[n];
-      strcpy(elements[j],arg[i]);
-      nelements++;
-    }
-  }
+  map_element2type(narg-3,arg+3);
 
   // read potential file and initialize potential parameters
 
   read_file(arg[2]);
 
-  n = atom->ntypes;
-
   // generate Coulomb 1/r energy look-up table
 
-  if (comm->me == 0 && screen) fprintf(screen,"Pair SMTBQ:\n");
   if (comm->me == 0 && screen)
-    fprintf(screen,"  generating Coulomb integral lookup table ...\n");
+    fputs("Pair SMTBQ: generating Coulomb integral lookup table ...\n",screen);
 
   tabqeq();
 
   // ------------
 
-
   if (comm->me == 0 && screen)
-    fprintf(screen,"  generating Second Moment integral lookup table ...\n");
+    fputs("  generating Second Moment integral lookup table ...\n",screen);
 
   tabsm();
-
-  // ------------
-
-  // clear setflag since coeff() called once with I,J = * *
-
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      setflag[i][j] = 0;
-
-
-  // set setflag i,j for type pairs where both are mapped to elements
-
-  int count = 0;
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      if (map[i] >= 0 && map[j] >= 0) {
-        setflag[i][j] = 1;
-        count++;
-      }
-
-  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/USER-SMTBQ/pair_smtbq.h b/src/USER-SMTBQ/pair_smtbq.h
index 4681c94895..8bf1cba57c 100644
--- a/src/USER-SMTBQ/pair_smtbq.h
+++ b/src/USER-SMTBQ/pair_smtbq.h
@@ -60,8 +60,6 @@ protected:
   int loopmax;                  // max of iteration
 
   double cutmax;                // max cutoff for all elements
-  int nelements;                // # of unique elements
-  char **elements;              // names of unique elements
   char *QEqMode;                // name of QEqMode
   char *Bavard;                 // Verbose parameter
   char *writepot;               // write or not the electronegativity component
@@ -70,11 +68,8 @@ protected:
   double zlim1QEq;              // z limit for QEq equilibration
   double zlim2QEq;              // z limit for QEq equilibration
   double QOxInit;               // Initial charge for oxygen atoms (if the charge is not specified)
-  int *map;                     // mapping from atom types to elements
-  int nparams;                  // # of stored parameter sets
-  int maxparam;                 // max # of parameter sets
-  int maxintparam;          // max # of interaction sets
-  int maxintsm;             // max # of interaction SM
+  int maxintparam;              // max # of interaction sets
+  int maxintsm;                 // max # of interaction SM
   double r1Coord,r2Coord;
   Param *params;                // parameter set for an I atom
   Intparam *intparams;          // parameter set for an I interaction
diff --git a/src/USER-UEF/fix_nh_uef.cpp b/src/USER-UEF/fix_nh_uef.cpp
index b757900703..91125fd4ed 100644
--- a/src/USER-UEF/fix_nh_uef.cpp
+++ b/src/USER-UEF/fix_nh_uef.cpp
@@ -14,24 +14,26 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_nh_uef.h"
-#include <cstring>
-#include <cmath>
+
 #include "atom.h"
-#include "force.h"
-#include "comm.h"
 #include "citeme.h"
-#include "irregular.h"
-#include "modify.h"
+#include "comm.h"
 #include "compute.h"
-#include "update.h"
-#include "domain.h"
-#include "error.h"
-#include "output.h"
-#include "timer.h"
-#include "neighbor.h"
 #include "compute_pressure_uef.h"
 #include "compute_temp_uef.h"
+#include "domain.h"
+#include "error.h"
+#include "force.h"
+#include "irregular.h"
+#include "modify.h"
+#include "neighbor.h"
+#include "output.h"
+#include "timer.h"
 #include "uef_utils.h"
+#include "update.h"
+
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -179,29 +181,12 @@ FixNHUef::FixNHUef(LAMMPS *lmp, int narg, char **arg) :
 
   // Create temp and pressure computes for nh/uef
 
-  int n = strlen(id) + 6;
-  id_temp = new char[n];
-  strcpy(id_temp,id);
-  strcat(id_temp,"_temp");
-  char **newarg = new char*[3];
-  newarg[0] = id_temp;
-  newarg[1] = (char *) "all";
-  newarg[2] = (char *) "temp/uef";
-  modify->add_compute(3,newarg);
-  delete [] newarg;
+  id_temp = utils::strdup(std::string(id) + "_temp");
+  modify->add_compute(fmt::format("{} all temp/uef",id_temp));
   tcomputeflag = 1;
 
-  n = strlen(id) + 7;
-  id_press = new char[n];
-  strcpy(id_press,id);
-  strcat(id_press,"_press");
-  newarg = new char*[4];
-  newarg[0] = id_press;
-  newarg[1] = (char *) "all";
-  newarg[2] = (char *) "pressure/uef";
-  newarg[3] = id_temp;
-  modify->add_compute(4,newarg);
-  delete [] newarg;
+  id_press = utils::strdup(std::string(id) + "_press");
+  modify->add_compute(fmt::format("{} all pressure/uef {}",id_press, id_temp));
   pcomputeflag = 1;
 
   nevery = 1;
@@ -214,8 +199,7 @@ FixNHUef::FixNHUef(LAMMPS *lmp, int narg, char **arg) :
 FixNHUef::~FixNHUef()
 {
   delete uefbox;
-  if (pcomputeflag && !pstat_flag)
-  {
+  if (pcomputeflag && !pstat_flag)  {
     modify->delete_compute(id_press);
     delete [] id_press;
   }
diff --git a/src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp b/src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp
index 556d303d30..72fa4ff064 100644
--- a/src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp
+++ b/src/USER-YAFF/pair_lj_switch3_coulgauss_long.cpp
@@ -17,21 +17,19 @@
 
 #include "pair_lj_switch3_coulgauss_long.h"
 
-#include <cmath>
-#include <cstring>
 #include "atom.h"
 #include "comm.h"
+#include "error.h"
 #include "force.h"
 #include "kspace.h"
-#include "update.h"
-#include "respa.h"
-#include "neighbor.h"
-#include "neigh_list.h"
-#include "neigh_request.h"
 #include "math_const.h"
 #include "memory.h"
-#include "error.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "update.h"
 
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
@@ -49,7 +47,6 @@ using namespace MathConst;
 PairLJSwitch3CoulGaussLong::PairLJSwitch3CoulGaussLong(LAMMPS *lmp) : Pair(lmp)
 {
   ewaldflag = pppmflag = 1;
-  respa_enable = 1;
   writedata = 1;
   ftable = nullptr;
   qdist = 0.0;
@@ -109,6 +106,7 @@ void PairLJSwitch3CoulGaussLong::compute(int eflag, int vflag)
   firstneigh = list->firstneigh;
 
   // loop over neighbors of my atoms
+
   for (ii = 0; ii < inum; ii++) {
     i = ilist[ii];
     qtmp = q[i];
@@ -170,8 +168,8 @@ void PairLJSwitch3CoulGaussLong::compute(int eflag, int vflag)
             expn2 = 0.0;
             erfc2 = 0.0;
             forcecoul2 = 0.0;
-          }
-          else {
+            prefactor2 = 0.0;
+          } else {
             rrij = lj2[itype][jtype]*r;
             expn2 = exp(-rrij*rrij);
             erfc2 = erfc(rrij);
@@ -196,7 +194,7 @@ void PairLJSwitch3CoulGaussLong::compute(int eflag, int vflag)
               offset[itype][jtype];
         } else evdwl = 0.0;
 
-        // Truncation, see Yaff Switch33
+        // Truncation, see Yaff Switch3
         if (truncw>0) {
           if (rsq < cut_ljsq[itype][jtype]) {
             if (r>cut_lj[itype][jtype]-truncw) {
@@ -265,19 +263,18 @@ void PairLJSwitch3CoulGaussLong::allocate()
 
 void PairLJSwitch3CoulGaussLong::settings(int narg, char **arg)
 {
- if (narg < 2 || narg > 3) error->all(FLERR,"Illegal pair_style command");
+  if (narg < 2 || narg > 3) error->all(FLERR,"Illegal pair_style command");
 
   cut_lj_global = utils::numeric(FLERR,arg[0],false,lmp);
+
   if (narg == 2) {
     cut_coul = cut_lj_global;
     truncw = utils::numeric(FLERR,arg[1],false,lmp);
-  }
-  else {
+  } else {
     cut_coul = utils::numeric(FLERR,arg[1],false,lmp);
     truncw = utils::numeric(FLERR,arg[2],false,lmp);
   }
-  if (truncw>0.0) truncwi = 1.0/truncw;
-  else truncwi = 0.0;
+
   // reset cutoffs that have been explicitly set
 
   if (allocated) {
@@ -333,32 +330,10 @@ void PairLJSwitch3CoulGaussLong::init_style()
   if (!atom->q_flag)
     error->all(FLERR,"Pair style lj/switch3/coulgauss/long requires atom attribute q");
 
-  // request regular or rRESPA neighbor list
-
-  int irequest;
-  int respa = 0;
-
-  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
-    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
-    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
-  }
-
-  irequest = neighbor->request(this,instance_me);
-
-  if (respa >= 1) {
-    neighbor->requests[irequest]->respaouter = 1;
-    neighbor->requests[irequest]->respainner = 1;
-  }
-  if (respa == 2) neighbor->requests[irequest]->respamiddle = 1;
-
   cut_coulsq = cut_coul * cut_coul;
 
-  // set rRESPA cutoffs
-
-  if (strstr(update->integrate_style,"respa") &&
-      ((Respa *) update->integrate)->level_inner >= 0)
-    cut_respa = ((Respa *) update->integrate)->cutoff;
-  else cut_respa = nullptr;
+  if (truncw>0.0) truncwi = 1.0/truncw;
+  else truncwi = 0.0;
 
   // insure use of KSpace long-range solver, set g_ewald
 
@@ -366,9 +341,11 @@ void PairLJSwitch3CoulGaussLong::init_style()
     error->all(FLERR,"Pair style requires a KSpace style");
   g_ewald = force->kspace->g_ewald;
 
+  neighbor->request(this,instance_me);
+
   // setup force tables
 
-  if (ncoultablebits) init_tables(cut_coul,cut_respa);
+  if (ncoultablebits) init_tables(cut_coul,nullptr);
 }
 
 /* ----------------------------------------------------------------------
@@ -401,8 +378,7 @@ double PairLJSwitch3CoulGaussLong::init_one(int i, int j)
       double r6inv = r2inv*r2inv*r2inv;
       double r12inv = r6inv*r6inv;
       offset[i][j] = lj3[i][j]*r12inv-lj4[i][j]*r6inv;
-    }
-    else {offset[i][j] = 0.0;}
+    } else {offset[i][j] = 0.0;}
   } else offset[i][j] = 0.0;
 
   cut_ljsq[j][i] = cut_ljsq[i][j];
@@ -413,11 +389,6 @@ double PairLJSwitch3CoulGaussLong::init_one(int i, int j)
   lj4[j][i] = lj4[i][j];
   offset[j][i] = offset[i][j];
 
-  // check interior rRESPA cutoff
-
-  if (cut_respa && MIN(cut_lj[i][j],cut_coul) < cut_respa[3])
-    error->all(FLERR,"Pair cutoff < Respa interior cutoff");
-
   // compute I,J contribution to long-range tail correction
   // count total # of atoms of type I and J via Allreduce
 
@@ -462,8 +433,7 @@ double PairLJSwitch3CoulGaussLong::init_one(int i, int j)
       double t71 = -0.4e1 * cg * (0.2e1 * t10 * t11 - 0.2e1 * t10 * t14 + (cg5 - 0.2e1 * cg1) * t58 * cg5) * t26 / t4 / t41 / t9;
       etail_ij = 2.0*MY_PI*all[0]*all[1]*t71;
       ptail_ij = 2.0*MY_PI*all[0]*all[1]*t71;
-    }
-    else {
+    } else {
       double t1 = pow(cg3, 0.2e1);
       double t2 = t1 * t1;
       double t3 = t2 * t1;
@@ -610,15 +580,15 @@ double PairLJSwitch3CoulGaussLong::single(int i, int j, int itype, int jtype,
                                           double &fforce)
 {
   double r2inv,r6inv,r,grij,expm2,t,erfc1,prefactor,prefactor2;
-  double fraction,table,forcecoul,forcecoul2,forcelj,phicoul;
-  double rrij,expn2,erfc2,expb,ecoul,evdwl,trx,tr,ftr;
+  double fraction,table,forcecoul,forcecoul2,forcelj;
+  double rrij,expn2,erfc2,ecoul,evdwl,trx,tr,ftr;
 
   int itable;
 
   r2inv = 1.0/rsq;
+  r = sqrt(rsq);
   if (rsq < cut_coulsq) {
     if (!ncoultablebits || rsq <= tabinnersq) {
-      r = sqrt(rsq);
       grij = g_ewald * r;
       expm2 = exp(-grij*grij);
       t = 1.0 / (1.0 + EWALD_P*grij);
@@ -643,32 +613,31 @@ double PairLJSwitch3CoulGaussLong::single(int i, int j, int itype, int jtype,
   } else forcecoul = 0.0;
 
   if (rsq < cut_ljsq[itype][jtype]) {
-    r = sqrt(rsq);
     r6inv = r2inv*r2inv*r2inv;
-    rrij = lj2[itype][jtype] * r;
-    if (rrij==0.0) {
+    forcelj = r6inv*(12.0*lj3[itype][jtype]*r6inv-6.0*lj4[itype][jtype]);
+    if (lj2[itype][jtype] == 0.0) {
       expn2 = 0.0;
       erfc2 = 0.0;
-    }
-    else {
+      forcecoul2 = 0.0;
+      prefactor2 = 0.0;
+    } else {
+      rrij = lj2[itype][jtype]*r;
       expn2 = exp(-rrij*rrij);
       erfc2 = erfc(rrij);
+      prefactor2 = -force->qqrd2e*atom->q[i]*atom->q[j]/r;
+      forcecoul2 = prefactor2*(erfc2+EWALD_F*rrij*expn2);
     }
-    prefactor2 = -force->qqrd2e * atom->q[i]*atom->q[j]/r;
-    forcecoul2 = prefactor2 * (erfc2 + EWALD_F*rrij*expn2);
-    forcelj = expb*lj1[itype][jtype]*r-6.0*lj4[itype][jtype]*r6inv;
   } else forcelj = 0.0;
 
-  double eng = 0.0;
+  evdwl = ecoul = 0.0;
   if (rsq < cut_coulsq) {
     if (!ncoultablebits || rsq <= tabinnersq)
-      phicoul = prefactor*erfc1;
+      ecoul = prefactor*erfc1;
     else {
       table = etable[itable] + fraction*detable[itable];
-      phicoul = atom->q[i]*atom->q[j] * table;
+      ecoul = atom->q[i]*atom->q[j] * table;
     }
-    if (factor_coul < 1.0) phicoul -= (1.0-factor_coul)*prefactor;
-    eng += phicoul;
+    if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
   }
 
   if (rsq < cut_ljsq[itype][jtype]) {
@@ -678,7 +647,7 @@ double PairLJSwitch3CoulGaussLong::single(int i, int j, int itype, int jtype,
   } else evdwl = 0.0;
 
   // Truncation, see Yaff Switch3
-  if (truncw>0) {
+  if (truncw > 0) {
     if (rsq < cut_ljsq[itype][jtype]) {
       if (r>cut_lj[itype][jtype]-truncw) {
         trx = (cut_lj[itype][jtype]-r)*truncwi;
@@ -689,10 +658,9 @@ double PairLJSwitch3CoulGaussLong::single(int i, int j, int itype, int jtype,
       }
     }
   }
-  eng += evdwl*factor_lj;
   fforce = (forcecoul + factor_coul*forcecoul2 + factor_lj*forcelj) * r2inv;
 
-  return eng;
+  return evdwl*factor_lj + ecoul;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp b/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp
index 47ddf8c7ad..4e52226eaf 100644
--- a/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp
+++ b/src/USER-YAFF/pair_mm3_switch3_coulgauss_long.cpp
@@ -17,21 +17,19 @@
 
 #include "pair_mm3_switch3_coulgauss_long.h"
 
-#include <cmath>
-#include <cstring>
 #include "atom.h"
 #include "comm.h"
+#include "error.h"
 #include "force.h"
 #include "kspace.h"
-#include "update.h"
-#include "respa.h"
-#include "neighbor.h"
-#include "neigh_list.h"
-#include "neigh_request.h"
 #include "math_const.h"
 #include "memory.h"
-#include "error.h"
+#include "neighbor.h"
+#include "neigh_list.h"
+#include "update.h"
 
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace MathConst;
@@ -49,7 +47,6 @@ using namespace MathConst;
 PairMM3Switch3CoulGaussLong::PairMM3Switch3CoulGaussLong(LAMMPS *lmp) : Pair(lmp)
 {
   ewaldflag = pppmflag = 1;
-  respa_enable = 1;
   writedata = 1;
   ftable = nullptr;
   qdist = 0.0;
@@ -109,6 +106,7 @@ void PairMM3Switch3CoulGaussLong::compute(int eflag, int vflag)
   firstneigh = list->firstneigh;
 
   // loop over neighbors of my atoms
+
   for (ii = 0; ii < inum; ii++) {
     i = ilist[ii];
     qtmp = q[i];
@@ -173,8 +171,8 @@ void PairMM3Switch3CoulGaussLong::compute(int eflag, int vflag)
             expn2 = 0.0;
             erfc2 = 0.0;
             forcecoul2 = 0.0;
-          }
-          else {
+            prefactor2 = 0.0;
+          } else {
             rrij = lj2[itype][jtype]*r;
             expn2 = exp(-rrij*rrij);
             erfc2 = erfc(rrij);
@@ -267,19 +265,18 @@ void PairMM3Switch3CoulGaussLong::allocate()
 
 void PairMM3Switch3CoulGaussLong::settings(int narg, char **arg)
 {
- if (narg < 2 || narg > 3) error->all(FLERR,"Illegal pair_style command");
+  if (narg < 2 || narg > 3) error->all(FLERR,"Illegal pair_style command");
 
   cut_lj_global = utils::numeric(FLERR,arg[0],false,lmp);
+
   if (narg == 2) {
     cut_coul = cut_lj_global;
     truncw = utils::numeric(FLERR,arg[1],false,lmp);
-  }
-  else {
+  } else {
     cut_coul = utils::numeric(FLERR,arg[1],false,lmp);
     truncw = utils::numeric(FLERR,arg[2],false,lmp);
   }
-  if (truncw>0.0) truncwi = 1.0/truncw;
-  else truncwi = 0.0;
+
   // reset cutoffs that have been explicitly set
 
   if (allocated) {
@@ -335,32 +332,10 @@ void PairMM3Switch3CoulGaussLong::init_style()
   if (!atom->q_flag)
     error->all(FLERR,"Pair style mm3/switch3/coulgauss/long requires atom attribute q");
 
-  // request regular or rRESPA neighbor list
-
-  int irequest;
-  int respa = 0;
-
-  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
-    if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
-    if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
-  }
-
-  irequest = neighbor->request(this,instance_me);
-
-  if (respa >= 1) {
-    neighbor->requests[irequest]->respaouter = 1;
-    neighbor->requests[irequest]->respainner = 1;
-  }
-  if (respa == 2) neighbor->requests[irequest]->respamiddle = 1;
-
   cut_coulsq = cut_coul * cut_coul;
 
-  // set rRESPA cutoffs
-
-  if (strstr(update->integrate_style,"respa") &&
-      ((Respa *) update->integrate)->level_inner >= 0)
-    cut_respa = ((Respa *) update->integrate)->cutoff;
-  else cut_respa = nullptr;
+  if (truncw>0.0) truncwi = 1.0/truncw;
+  else truncwi = 0.0;
 
   // insure use of KSpace long-range solver, set g_ewald
 
@@ -368,9 +343,11 @@ void PairMM3Switch3CoulGaussLong::init_style()
     error->all(FLERR,"Pair style requires a KSpace style");
   g_ewald = force->kspace->g_ewald;
 
+  neighbor->request(this,instance_me);
+
   // setup force tables
 
-  if (ncoultablebits) init_tables(cut_coul,cut_respa);
+  if (ncoultablebits) init_tables(cut_coul,nullptr);
 }
 
 /* ----------------------------------------------------------------------
@@ -402,8 +379,7 @@ double PairMM3Switch3CoulGaussLong::init_one(int i, int j)
       double r6inv = r2inv*r2inv*r2inv;
       double expb = lj3[i][j]*exp(-lj1[i][j]*r);
       offset[i][j] = expb-lj4[i][j]*r6inv;
-    }
-    else {offset[i][j] = 0.0;}
+    } else {offset[i][j] = 0.0;}
   } else offset[i][j] = 0.0;
 
   cut_ljsq[j][i] = cut_ljsq[i][j];
@@ -414,11 +390,6 @@ double PairMM3Switch3CoulGaussLong::init_one(int i, int j)
   lj4[j][i] = lj4[i][j];
   offset[j][i] = offset[i][j];
 
-  // check interior rRESPA cutoff
-
-  if (cut_respa && MIN(cut_lj[i][j],cut_coul) < cut_respa[3])
-    error->all(FLERR,"Pair cutoff < Respa interior cutoff");
-
   // compute I,J contribution to long-range tail correction
   // count total # of atoms of type I and J via Allreduce
 
@@ -458,8 +429,7 @@ double PairMM3Switch3CoulGaussLong::init_one(int i, int j)
         double t64 = cg * (0.6388888889e3 * ((-t3 + (0.7e1 / 0.36e2 * cg5 - t5) * t1 - 0.2e1 / 0.3e1 * t8 * (cg5 - cg1 / 0.4e1) * cg3 + cg5 * t14) * t20 + t3 + (cg5 / 0.12e2 + t5) * t1 + (cg5 + cg1 / 0.3e1) * cg1 * cg3 / 0.2e1 + t30 * cg5) * t2 * t36 * t39 - 0.225e1 * (0.2e1 * t43 * t44 - 0.2e1 * t43 * t47 + cg5 * (cg5 - 0.2e1 * cg1)) * t54 * t1 / cg1 / t8 * t39);
         etail_ij = 2.0*MY_PI*all[0]*all[1]*t64;
         ptail_ij = 2.0*MY_PI*all[0]*all[1]*t64;
-    }
-    else {
+    } else {
         double t2 = pow(cg3, 0.2e1);
         double t3 = t2 * t2;
         double t7 = 0.12e2 / cg3 * cg1;
@@ -610,15 +580,15 @@ double PairMM3Switch3CoulGaussLong::single(int i, int j, int itype, int jtype,
                                  double &fforce)
 {
   double r2inv,r6inv,r,grij,expm2,t,erfc1,prefactor,prefactor2;
-  double fraction,table,forcecoul,forcecoul2,forcelj,phicoul;
-  double expb,rrij,expn2,erfc2,ecoul,evdwl,trx,tr,ftr;
+  double fraction,table,forcecoul,forcecoul2,forcelj;
+  double expb,rrij,expn2,erfc2,evdwl,ecoul,trx,tr,ftr;
 
   int itable;
 
   r2inv = 1.0/rsq;
+  r = sqrt(rsq);
   if (rsq < cut_coulsq) {
     if (!ncoultablebits || rsq <= tabinnersq) {
-      r = sqrt(rsq);
       grij = g_ewald * r;
       expm2 = exp(-grij*grij);
       t = 1.0 / (1.0 + EWALD_P*grij);
@@ -643,33 +613,34 @@ double PairMM3Switch3CoulGaussLong::single(int i, int j, int itype, int jtype,
   } else forcecoul = 0.0;
 
   if (rsq < cut_ljsq[itype][jtype]) {
-    r = sqrt(rsq);
-    r6inv = r2inv*r2inv*r2inv;
     expb = lj3[itype][jtype]*exp(-lj1[itype][jtype]*r);
-    rrij = lj2[itype][jtype] * r;
-    if (rrij==0.0) {
+    forcelj = expb*lj1[itype][jtype]*r;
+    r6inv = r2inv*r2inv*r2inv;
+    forcelj -= 6.0*lj4[itype][jtype]*r6inv;
+
+    if (lj2[itype][jtype] == 0.0) {
       expn2 = 0.0;
       erfc2 = 0.0;
-    }
-    else {
+      forcecoul2 = 0.0;
+      prefactor2 = 0.0;
+    } else {
+      rrij = lj2[itype][jtype]*r;
       expn2 = exp(-rrij*rrij);
       erfc2 = erfc(rrij);
+      prefactor2 = -force->qqrd2e * atom->q[i]*atom->q[j]/r;
+      forcecoul2 = prefactor2 * (erfc2 + EWALD_F*rrij*expn2);
     }
-    prefactor2 = -force->qqrd2e * atom->q[i]*atom->q[j]/r;
-    forcecoul2 = prefactor2 * (erfc2 + EWALD_F*rrij*expn2);
-    forcelj = expb*lj1[itype][jtype]*r-6.0*lj4[itype][jtype]*r6inv;
-  } else forcelj = 0.0;
+  } else expb = forcelj = 0.0;
 
-  double eng = 0.0;
+  evdwl = ecoul = 0.0;
   if (rsq < cut_coulsq) {
     if (!ncoultablebits || rsq <= tabinnersq)
-      phicoul = prefactor*erfc1;
+      ecoul = prefactor*erfc1;
     else {
       table = etable[itable] + fraction*detable[itable];
-      phicoul = atom->q[i]*atom->q[j] * table;
+      ecoul = atom->q[i]*atom->q[j] * table;
     }
-    if (factor_coul < 1.0) phicoul -= (1.0-factor_coul)*prefactor;
-    eng += phicoul;
+    if (factor_coul < 1.0) ecoul -= (1.0-factor_coul)*prefactor;
   }
 
   if (rsq < cut_ljsq[itype][jtype]) {
@@ -678,7 +649,7 @@ double PairMM3Switch3CoulGaussLong::single(int i, int j, int itype, int jtype,
   } else evdwl = 0.0;
 
   // Truncation, see Yaff Switch3
-  if (truncw>0) {
+  if (truncw > 0) {
     if (rsq < cut_ljsq[itype][jtype]) {
       if (r>cut_lj[itype][jtype]-truncw) {
         trx = (cut_lj[itype][jtype]-r)*truncwi;
@@ -689,10 +660,10 @@ double PairMM3Switch3CoulGaussLong::single(int i, int j, int itype, int jtype,
       }
     }
   }
-  eng += evdwl*factor_lj;
   fforce = (forcecoul + factor_coul*forcecoul2 + factor_lj*forcelj) * r2inv;
 
-  return eng;
+  return ecoul + evdwl*factor_lj;
+;
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/VORONOI/compute_voronoi_atom.cpp b/src/VORONOI/compute_voronoi_atom.cpp
index bcd9031b6e..d9cd746ca6 100644
--- a/src/VORONOI/compute_voronoi_atom.cpp
+++ b/src/VORONOI/compute_voronoi_atom.cpp
@@ -80,9 +80,7 @@ ComputeVoronoi::ComputeVoronoi(LAMMPS *lmp, int narg, char **arg) :
     else if (strcmp(arg[iarg], "radius") == 0) {
       if (iarg + 2 > narg || strstr(arg[iarg+1],"v_") != arg[iarg+1] )
         error->all(FLERR,"Illegal compute voronoi/atom command");
-      int n = strlen(&arg[iarg+1][2]) + 1;
-      radstr = new char[n];
-      strcpy(radstr,&arg[iarg+1][2]);
+      radstr = utils::strdup(&arg[iarg+1][2]);
       iarg += 2;
     }
     else if (strcmp(arg[iarg], "surface") == 0) {
diff --git a/src/arg_info.h b/src/arg_info.h
index 1a1114f6de..f1328985a5 100644
--- a/src/arg_info.h
+++ b/src/arg_info.h
@@ -67,14 +67,14 @@ namespace LAMMPS_NS {
     /*! get dimension of reference
      *
      * This will return either 0, 1, 2 depending on whether the
-     * reference has no, one or two "[<number>]" postfixes.
+     * reference has no, one or two "[{number}]" postfixes.
      *
      * \return  integer with the dimensionality of the reference */
     int  get_dim()  const { return dim; }
 
     /*! get index of first dimension
      *
-     * This will return the <number> in the first "[<number>]"
+     * This will return the number in the first "[{number}]"
      * postfix or 0 if there is no postfix.
      *
      * \return  integer with index or the postfix or 0 */
@@ -82,7 +82,7 @@ namespace LAMMPS_NS {
 
     /*! get index of second dimension
      *
-     * This will return the <number> in the second "[<number>]"
+     * This will return the number in the second "[{number}]"
      * postfix or -1 if there is no second postfix.
      *
      * \return  integer with index of the postfix or -1 */
diff --git a/src/atom.cpp b/src/atom.cpp
index 3308d07267..ecb82993ce 100644
--- a/src/atom.cpp
+++ b/src/atom.cpp
@@ -40,6 +40,10 @@
 #include "neigh_request.h"
 #endif
 
+#ifdef LMP_GPU
+#include "fix_gpu.h"
+#endif
+
 using namespace LAMMPS_NS;
 using namespace MathConst;
 
@@ -337,11 +341,8 @@ void Atom::settings(Atom *old)
   map_style = old->map_style;
   sortfreq = old->sortfreq;
   userbinsize = old->userbinsize;
-  if (old->firstgroupname) {
-    int n = strlen(old->firstgroupname) + 1;
-    firstgroupname = new char[n];
-    strcpy(firstgroupname,old->firstgroupname);
-  }
+  if (old->firstgroupname)
+    firstgroupname = utils::strdup(old->firstgroupname);
 }
 
 /* ----------------------------------------------------------------------
@@ -528,9 +529,7 @@ void Atom::add_peratom(const char *name, void *address,
       memory->srealloc(peratom,maxperatom*sizeof(PerAtom),"atom:peratom");
   }
 
-  int n = strlen(name) + 1;
-  peratom[nperatom].name = new char[n];
-  strcpy(peratom[nperatom].name,name);
+  peratom[nperatom].name = utils::strdup(name);
   peratom[nperatom].address = address;
   peratom[nperatom].datatype = datatype;
   peratom[nperatom].cols = cols;
@@ -578,9 +577,7 @@ void Atom::add_peratom_vary(const char *name, void *address,
       memory->srealloc(peratom,maxperatom*sizeof(PerAtom),"atom:peratom");
   }
 
-  int n = strlen(name) + 1;
-  peratom[nperatom].name = new char[n];
-  strcpy(peratom[nperatom].name,name);
+  peratom[nperatom].name = utils::strdup(name);
   peratom[nperatom].address = address;
   peratom[nperatom].datatype = datatype;
   peratom[nperatom].cols = -1;
@@ -666,7 +663,7 @@ void Atom::create_avec(const std::string &style, int narg, char **arg, int trysu
   // map style will be reset to array vs hash to by map_init()
 
   molecular = avec->molecular;
-  if (molecular && tag_enable == 0)
+  if ((molecular != Atom::ATOMIC) && (tag_enable == 0))
     error->all(FLERR,"Atom IDs must be used for molecular systems");
   if (molecular != Atom::ATOMIC) map_style = MAP_YES;
 }
@@ -811,9 +808,7 @@ void Atom::modify_params(int narg, char **arg)
         delete [] firstgroupname;
         firstgroupname = nullptr;
       } else {
-        int n = strlen(arg[iarg+1]) + 1;
-        firstgroupname = new char[n];
-        strcpy(firstgroupname,arg[iarg+1]);
+        firstgroupname = utils::strdup(arg[iarg+1]);
         sortfreq = 0;
       }
       iarg += 2;
@@ -1110,13 +1105,13 @@ void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset,
   for (int i = 0; i < n; i++) {
     next = strchr(buf,'\n');
 
-    values[0] = strtok(buf," \t\n\r\f");
-    if (values[0] == nullptr)
-      error->all(FLERR,"Incorrect atom format in data file");
-    for (m = 1; m < nwords; m++) {
-      values[m] = strtok(nullptr," \t\n\r\f");
-      if (values[m] == nullptr)
+    for (m = 0; m < nwords; m++) {
+      buf += strspn(buf," \t\n\r\f");
+      buf[strcspn(buf," \t\n\r\f")] = '\0';
+      if (strlen(buf) == 0)
         error->all(FLERR,"Incorrect atom format in data file");
+      values[m] = buf;
+      buf += strlen(buf)+1;
     }
 
     int imx = 0, imy = 0, imz = 0;
@@ -1213,9 +1208,12 @@ void Atom::data_vels(int n, char *buf, tagint id_offset)
   for (int i = 0; i < n; i++) {
     next = strchr(buf,'\n');
 
-    values[0] = strtok(buf," \t\n\r\f");
-    for (j = 1; j < nwords; j++)
-      values[j] = strtok(nullptr," \t\n\r\f");
+    for (j = 0; j < nwords; j++) {
+      buf += strspn(buf," \t\n\r\f");
+      buf[strcspn(buf," \t\n\r\f")] = '\0';
+      values[j] = buf;
+      buf += strlen(buf)+1;
+    }
 
     tagdata = ATOTAGINT(values[0]) + id_offset;
     if (tagdata <= 0 || tagdata > map_tag_max)
@@ -1565,9 +1563,12 @@ void Atom::data_bonus(int n, char *buf, AtomVec *avec_bonus, tagint id_offset)
   for (int i = 0; i < n; i++) {
     next = strchr(buf,'\n');
 
-    values[0] = strtok(buf," \t\n\r\f");
-    for (j = 1; j < nwords; j++)
-      values[j] = strtok(nullptr," \t\n\r\f");
+    for (j = 0; j < nwords; j++) {
+      buf += strspn(buf," \t\n\r\f");
+      buf[strcspn(buf," \t\n\r\f")] = '\0';
+      values[j] = buf;
+      buf += strlen(buf)+1;
+    }
 
     tagdata = ATOTAGINT(values[0]) + id_offset;
     if (tagdata <= 0 || tagdata > map_tag_max)
@@ -1607,8 +1608,10 @@ void Atom::data_bodies(int n, char *buf, AtomVec *avec_body, tagint id_offset)
   // else skip values
 
   for (int i = 0; i < n; i++) {
-    if (i == 0) tagdata = ATOTAGINT(strtok(buf," \t\n\r\f")) + id_offset;
-    else tagdata = ATOTAGINT(strtok(nullptr," \t\n\r\f")) + id_offset;
+    buf += strspn(buf," \t\n\r\f");
+    buf[strcspn(buf," \t\n\r\f")] = '\0';
+    tagdata = utils::tnumeric(FLERR,buf,false,lmp) + id_offset;
+    buf += strlen(buf)+1;
 
     if (tagdata <= 0 || tagdata > map_tag_max)
       error->one(FLERR,"Invalid atom ID in Bodies section of data file");
@@ -1618,8 +1621,15 @@ void Atom::data_bodies(int n, char *buf, AtomVec *avec_body, tagint id_offset)
     else
       error->one(FLERR,"Duplicate atom ID in Bodies section of data file");
 
-    ninteger = utils::inumeric(FLERR,strtok(nullptr," \t\n\r\f"),false,lmp);
-    ndouble = utils::inumeric(FLERR,strtok(nullptr," \t\n\r\f"),false,lmp);
+    buf += strspn(buf," \t\n\r\f");
+    buf[strcspn(buf," \t\n\r\f")] = '\0';
+    ninteger = utils::inumeric(FLERR,buf,false,lmp);
+    buf += strlen(buf)+1;
+
+    buf += strspn(buf," \t\n\r\f");
+    buf[strcspn(buf," \t\n\r\f")] = '\0';
+    ndouble = utils::inumeric(FLERR,buf,false,lmp);
+    buf += strlen(buf)+1;
 
     if ((m = map(tagdata)) >= 0) {
       if (ninteger > maxint) {
@@ -1633,17 +1643,29 @@ void Atom::data_bodies(int n, char *buf, AtomVec *avec_body, tagint id_offset)
         dvalues = new double[maxdouble];
       }
 
-      for (j = 0; j < ninteger; j++)
-        ivalues[j] = utils::inumeric(FLERR,strtok(nullptr," \t\n\r\f"),false,lmp);
-      for (j = 0; j < ndouble; j++)
-        dvalues[j] = utils::numeric(FLERR,strtok(nullptr," \t\n\r\f"),false,lmp);
+      for (j = 0; j < ninteger; j++) {
+        buf += strspn(buf," \t\n\r\f");
+        buf[strcspn(buf," \t\n\r\f")] = '\0';
+        ivalues[j] = utils::inumeric(FLERR,buf,false,lmp);
+        buf += strlen(buf)+1;
+      }
+
+      for (j = 0; j < ndouble; j++) {
+        buf += strspn(buf," \t\n\r\f");
+        buf[strcspn(buf," \t\n\r\f")] = '\0';
+        dvalues[j] = utils::numeric(FLERR,buf,false,lmp);
+        buf += strlen(buf)+1;
+      }
 
       avec_body->data_body(m,ninteger,ndouble,ivalues,dvalues);
 
     } else {
       nvalues = ninteger + ndouble;    // number of values to skip
-      for (j = 0; j < nvalues; j++)
-        strtok(nullptr," \t\n\r\f");
+      for (j = 0; j < nvalues; j++) {
+        buf += strspn(buf," \t\n\r\f");
+        buf[strcspn(buf," \t\n\r\f")] = '\0';
+        buf += strlen(buf)+1;
+      }
     }
   }
 
@@ -1748,7 +1770,7 @@ void Atom::set_mass(const char *file, int line, int /*narg*/, char **arg)
   if (lo < 1 || hi > ntypes) error->all(file,line,"Invalid type for mass set");
 
   for (int itype = lo; itype <= hi; itype++) {
-    mass[itype] = atof(arg[1]);
+    mass[itype] = utils::numeric(FLERR,arg[1],false,lmp);
     mass_setflag[itype] = 1;
 
     if (mass[itype] <= 0.0) error->all(file,line,"Invalid mass value");
@@ -2149,7 +2171,7 @@ void Atom::setup_sort_bins()
   bininvy = nbiny / (bboxhi[1]-bboxlo[1]);
   bininvz = nbinz / (bboxhi[2]-bboxlo[2]);
 
-  #ifdef LMP_USER_INTEL
+#ifdef LMP_USER_INTEL
   int intel_neigh = 0;
   if (neighbor->nrequest) {
     if (neighbor->requests[0]->intel) intel_neigh = 1;
@@ -2194,7 +2216,36 @@ void Atom::setup_sort_bins()
     bboxhi[1] = bboxlo[1] + static_cast<double>(nbiny) / bininvy;
     bboxhi[2] = bboxlo[2] + static_cast<double>(nbinz) / bininvz;
   }
-  #endif
+#endif
+
+#ifdef LMP_GPU
+  if (userbinsize == 0.0) {
+    int ifix = modify->find_fix("package_gpu");
+    if (ifix >= 0) {
+      const double subx = domain->subhi[0] - domain->sublo[0];
+      const double suby = domain->subhi[1] - domain->sublo[1];
+      const double subz = domain->subhi[2] - domain->sublo[2];
+
+      FixGPU *fix = static_cast<FixGPU *>(modify->fix[ifix]);
+      binsize = fix->binsize(subx, suby, subz, atom->nlocal,
+                             neighbor->cutneighmax);
+      bininv = 1.0 / binsize;
+
+      nbinx = static_cast<int> (ceil(subx * bininv));
+      nbiny = static_cast<int> (ceil(suby * bininv));
+      nbinz = static_cast<int> (ceil(subz * bininv));
+      if (domain->dimension == 2) nbinz = 1;
+
+      if (nbinx == 0) nbinx = 1;
+      if (nbiny == 0) nbiny = 1;
+      if (nbinz == 0) nbinz = 1;
+
+      bininvx = bininv;
+      bininvy = bininv;
+      bininvz = bininv;
+    }
+  }
+#endif
 
   if (1.0*nbinx*nbiny*nbinz > INT_MAX)
     error->one(FLERR,"Too many atom sorting bins");
@@ -2367,9 +2418,7 @@ int Atom::add_custom(const char *name, int flag)
     nivector++;
     iname = (char **) memory->srealloc(iname,nivector*sizeof(char *),
                                        "atom:iname");
-    int n = strlen(name) + 1;
-    iname[index] = new char[n];
-    strcpy(iname[index],name);
+    iname[index] = utils::strdup(name);
     ivector = (int **) memory->srealloc(ivector,nivector*sizeof(int *),
                                         "atom:ivector");
     memory->create(ivector[index],nmax,"atom:ivector");
@@ -2378,9 +2427,7 @@ int Atom::add_custom(const char *name, int flag)
     ndvector++;
     dname = (char **) memory->srealloc(dname,ndvector*sizeof(char *),
                                        "atom:dname");
-    int n = strlen(name) + 1;
-    dname[index] = new char[n];
-    strcpy(dname[index],name);
+    dname[index] = utils::strdup(name);
     dvector = (double **) memory->srealloc(dvector,ndvector*sizeof(double *),
                                            "atom:dvector");
     memory->create(dvector[index],nmax,"atom:dvector");
diff --git a/src/atom_vec.cpp b/src/atom_vec.cpp
index 4406ac5f23..7d7cfa4878 100644
--- a/src/atom_vec.cpp
+++ b/src/atom_vec.cpp
@@ -154,11 +154,8 @@ void AtomVec::store_args(int narg, char **arg)
   nargcopy = narg;
   if (nargcopy) argcopy = new char*[nargcopy];
   else argcopy = nullptr;
-  for (int i = 0; i < nargcopy; i++) {
-    int n = strlen(arg[i]) + 1;
-    argcopy[i] = new char[n];
-    strcpy(argcopy[i],arg[i]);
-  }
+  for (int i = 0; i < nargcopy; i++)
+    argcopy[i] = utils::strdup(arg[i]);
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/atom_vec_hybrid.cpp b/src/atom_vec_hybrid.cpp
index 8679b7383d..6ddb72a1bf 100644
--- a/src/atom_vec_hybrid.cpp
+++ b/src/atom_vec_hybrid.cpp
@@ -109,8 +109,7 @@ void AtomVecHybrid::process_args(int narg, char **arg)
       if (strcmp(arg[iarg],keywords[i]) == 0)
         error->all(FLERR,"Atom style hybrid cannot use same atom style twice");
     styles[nstyles] = atom->new_avec(arg[iarg],1,dummy);
-    keywords[nstyles] = new char[strlen(arg[iarg])+1];
-    strcpy(keywords[nstyles],arg[iarg]);
+    keywords[nstyles] = utils::strdup(arg[iarg]);
     jarg = iarg + 1;
     while (jarg < narg && !known_style(arg[jarg])) jarg++;
     styles[nstyles]->process_args(jarg-iarg-1,&arg[iarg+1]);
@@ -601,13 +600,10 @@ void AtomVecHybrid::build_styles()
 
   allstyles = new char*[nallstyles];
 
-  int n;
   nallstyles = 0;
 #define ATOM_CLASS
-#define AtomStyle(key,Class)                \
-  n = strlen(#key) + 1;                     \
-  allstyles[nallstyles] = new char[n];      \
-  strcpy(allstyles[nallstyles],#key);       \
+#define AtomStyle(key,Class)                   \
+  allstyles[nallstyles] = utils::strdup(#key); \
   nallstyles++;
 #include "style_atom.h"  // IWYU pragma: keep
 #undef AtomStyle
diff --git a/src/body.cpp b/src/body.cpp
index 35d6e53753..89bb2fc1d9 100644
--- a/src/body.cpp
+++ b/src/body.cpp
@@ -20,9 +20,7 @@ using namespace LAMMPS_NS;
 
 Body::Body(LAMMPS *lmp, int /*narg*/, char **arg) : Pointers(lmp)
 {
-  int n = strlen(arg[0]) + 1;
-  style = new char[n];
-  strcpy(style,arg[0]);
+  style = utils::strdup(arg[0]);
   icp = nullptr;
   dcp = nullptr;
 }
diff --git a/src/citeme.cpp b/src/citeme.cpp
index fdd1ee867d..b8a1d656d9 100644
--- a/src/citeme.cpp
+++ b/src/citeme.cpp
@@ -15,6 +15,8 @@
 #include "comm.h"
 #include "universe.h"
 
+#include <functional>
+
 using namespace LAMMPS_NS;
 
 static const char cite_separator[] =
@@ -26,6 +28,9 @@ static const char cite_nagline[] =
 static const char cite_file[] = "The {} {} lists these citations in "
                                 "BibTeX format.\n\n";
 
+// define hash function
+static std::hash<std::string> get_hash;
+
 /* ---------------------------------------------------------------------- */
 
 CiteMe::CiteMe(LAMMPS *lmp, int _screen, int _logfile, const char *_file)
@@ -68,14 +73,16 @@ CiteMe::~CiteMe()
    process an added citation so it will be shown only once and as requested
 ------------------------------------------------------------------------- */
 
-void CiteMe::add(const char *ref)
+void CiteMe::add(const std::string &reference)
 {
   if (comm->me != 0) return;
-  if (cs->find(ref) != cs->end()) return;
-  cs->insert(ref);
+
+  std::size_t crc = get_hash(reference);
+  if (cs->find(crc) != cs->end()) return;
+  cs->insert(crc);
 
   if (fp) {
-    fputs(ref,fp);
+    fputs(reference.c_str(),fp);
     fflush(fp);
   }
 
@@ -93,7 +100,6 @@ void CiteMe::add(const char *ref)
     if (logfile_flag == VERBOSE) logbuffer += "\n";
   }
 
-  std::string reference = ref;
   std::size_t found = reference.find_first_of("\n");
   std::string header = reference.substr(0,found+1);
   if (screen_flag == VERBOSE) scrbuffer += "- " + reference;
@@ -118,7 +124,7 @@ void CiteMe::flush()
       if (!citefile.empty())
         logbuffer += fmt::format(cite_file,"file",citefile);
       if (screen_flag == VERBOSE)
-        scrbuffer += fmt::format(cite_file,"screen","output");
+        logbuffer += fmt::format(cite_file,"screen","output");
       logbuffer += cite_separator;
       if (logfile) fputs(logbuffer.c_str(),logfile);
       logbuffer.clear();
diff --git a/src/citeme.h b/src/citeme.h
index dd54268a3b..df87f1f9e5 100644
--- a/src/citeme.h
+++ b/src/citeme.h
@@ -23,8 +23,8 @@ class CiteMe : protected Pointers {
  public:
   CiteMe(class LAMMPS *, int, int, const char *);
   virtual ~CiteMe();
-  void add(const char *);       // register publication for output
-  void flush();                 // flush buffers to screen and logfile
+  void add(const std::string &); // register publication for output
+  void flush();                  // flush buffers to screen and logfile
   enum {VERBOSE, TERSE};
 
  private:
@@ -34,7 +34,7 @@ class CiteMe : protected Pointers {
   int logfile_flag;            // determine whether verbose or terse output
   std::string scrbuffer;       // output buffer for screen
   std::string logbuffer;       // output buffer for logfile
-  typedef std::set<const char *> citeset;
+  typedef std::set<std::size_t> citeset;
   citeset *cs;                 // registered set of publications
 };
 }
diff --git a/src/comm.cpp b/src/comm.cpp
index 8e119744fc..6d3f72d9c0 100644
--- a/src/comm.cpp
+++ b/src/comm.cpp
@@ -149,16 +149,11 @@ void Comm::copy_arrays(Comm *oldcomm)
     memcpy(cutusermulti,oldcomm->cutusermulti,atom->ntypes+1);
   }
 
-  if (customfile) {
-    int n = strlen(oldcomm->customfile) + 1;
-    customfile = new char[n];
-    strcpy(customfile,oldcomm->customfile);
-  }
-  if (outfile) {
-    int n = strlen(oldcomm->outfile) + 1;
-    outfile = new char[n];
-    strcpy(outfile,oldcomm->outfile);
-  }
+  if (customfile)
+    customfile = utils::strdup(oldcomm->customfile);
+
+  if (outfile)
+    outfile = utils::strdup(oldcomm->outfile);
 }
 
 /* ----------------------------------------------------------------------
@@ -391,9 +386,7 @@ void Comm::set_processors(int narg, char **arg)
         if (iarg+3 > narg) error->all(FLERR,"Illegal processors command");
         gridflag = CUSTOM;
         delete [] customfile;
-        int n = strlen(arg[iarg+2]) + 1;
-        customfile = new char[n];
-        strcpy(customfile,arg[iarg+2]);
+        customfile = utils::strdup(arg[iarg+2]);
         iarg += 1;
 
       } else error->all(FLERR,"Illegal processors command");
@@ -453,9 +446,7 @@ void Comm::set_processors(int narg, char **arg)
     } else if (strcmp(arg[iarg],"file") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal processors command");
       delete [] outfile;
-      int n = strlen(arg[iarg+1]) + 1;
-      outfile = new char[n];
-      strcpy(outfile,arg[iarg+1]);
+      outfile = utils::strdup(arg[iarg+1]);
       iarg += 2;
 
     } else error->all(FLERR,"Illegal processors command");
diff --git a/src/compute.cpp b/src/compute.cpp
index df2bf9429c..81e317076c 100644
--- a/src/compute.cpp
+++ b/src/compute.cpp
@@ -49,22 +49,15 @@ Compute::Compute(LAMMPS *lmp, int narg, char **arg) :
   // compute ID, group, and style
   // ID must be all alphanumeric chars or underscores
 
-  int n = strlen(arg[0]) + 1;
-  id = new char[n];
-  strcpy(id,arg[0]);
-
-  for (int i = 0; i < n-1; i++)
-    if (!isalnum(id[i]) && id[i] != '_')
-      error->all(FLERR,
-                 "Compute ID must be alphanumeric or underscore characters");
+  id = utils::strdup(arg[0]);
+  if (!utils::is_id(id))
+    error->all(FLERR,"Compute ID must be alphanumeric or underscore characters");
 
   igroup = group->find(arg[1]);
   if (igroup == -1) error->all(FLERR,"Could not find compute group ID");
   groupbit = group->bitmask[igroup];
 
-  n = strlen(arg[2]) + 1;
-  style = new char[n];
-  strcpy(style,arg[2]);
+  style = utils::strdup(arg[2]);
 
   // set child class defaults
 
diff --git a/src/compute_angle_local.cpp b/src/compute_angle_local.cpp
index 8e24eccf01..d0630f07eb 100644
--- a/src/compute_angle_local.cpp
+++ b/src/compute_angle_local.cpp
@@ -67,9 +67,7 @@ ComputeAngleLocal::ComputeAngleLocal(LAMMPS *lmp, int narg, char **arg) :
       bstyle[nvalues++] = ENG;
     } else if (strncmp(arg[iarg],"v_",2) == 0) {
       bstyle[nvalues++] = VARIABLE;
-      int n = strlen(arg[iarg]);
-      vstr[nvar] = new char[n];
-      strcpy(vstr[nvar],&arg[iarg][2]);
+      vstr[nvar] = utils::strdup(&arg[iarg][2]);
       nvar++;
     } else break;
   }
@@ -85,9 +83,7 @@ ComputeAngleLocal::ComputeAngleLocal(LAMMPS *lmp, int narg, char **arg) :
       if (iarg+3 > narg) error->all(FLERR,"Illegal compute angle/local command");
       if (strcmp(arg[iarg+1],"theta") == 0) {
         delete [] tstr;
-        int n = strlen(arg[iarg+2]) + 1;
-        tstr = new char[n];
-        strcpy(tstr,arg[iarg+2]);
+        tstr = utils::strdup(arg[iarg+2]);
         tflag = 1;
       } else error->all(FLERR,"Illegal compute angle/local command");
       iarg += 3;
diff --git a/src/compute_angmom_chunk.cpp b/src/compute_angmom_chunk.cpp
index d35f274d7a..39cae07503 100644
--- a/src/compute_angmom_chunk.cpp
+++ b/src/compute_angmom_chunk.cpp
@@ -41,9 +41,7 @@ ComputeAngmomChunk::ComputeAngmomChunk(LAMMPS *lmp, int narg, char **arg) :
 
   // ID of compute chunk/atom
 
-  int n = strlen(arg[3]) + 1;
-  idchunk = new char[n];
-  strcpy(idchunk,arg[3]);
+  idchunk = utils::strdup(arg[3]);
 
   init();
 
diff --git a/src/compute_bond_local.cpp b/src/compute_bond_local.cpp
index d13f313aea..053c4c83dc 100644
--- a/src/compute_bond_local.cpp
+++ b/src/compute_bond_local.cpp
@@ -74,9 +74,7 @@ ComputeBondLocal::ComputeBondLocal(LAMMPS *lmp, int narg, char **arg) :
     else if (strcmp(arg[iarg],"velvib") == 0) bstyle[nvalues++] = VELVIB;
     else if (strncmp(arg[iarg],"v_",2) == 0) {
       bstyle[nvalues++] = VARIABLE;
-      int n = strlen(arg[iarg]);
-      vstr[nvar] = new char[n];
-      strcpy(vstr[nvar],&arg[iarg][2]);
+      vstr[nvar] = utils::strdup(&arg[iarg][2]);
       nvar++;
     } else break;
   }
@@ -92,9 +90,7 @@ ComputeBondLocal::ComputeBondLocal(LAMMPS *lmp, int narg, char **arg) :
       if (iarg+3 > narg) error->all(FLERR,"Illegal compute bond/local command");
       if (strcmp(arg[iarg+1],"dist") == 0) {
         delete [] dstr;
-        int n = strlen(arg[iarg+2]) + 1;
-        dstr = new char[n];
-        strcpy(dstr,arg[iarg+2]);
+        dstr = utils::strdup(arg[iarg+2]);
       } else error->all(FLERR,"Illegal compute bond/local command");
       iarg += 3;
     } else error->all(FLERR,"Illegal compute bond/local command");
diff --git a/src/compute_centroid_stress_atom.cpp b/src/compute_centroid_stress_atom.cpp
index 9ad871382c..a0abbe8406 100644
--- a/src/compute_centroid_stress_atom.cpp
+++ b/src/compute_centroid_stress_atom.cpp
@@ -51,9 +51,7 @@ ComputeCentroidStressAtom::ComputeCentroidStressAtom(LAMMPS *lmp, int narg, char
 
   if (strcmp(arg[3],"NULL") == 0) id_temp = nullptr;
   else {
-    int n = strlen(arg[3]) + 1;
-    id_temp = new char[n];
-    strcpy(id_temp,arg[3]);
+    id_temp = utils::strdup(arg[3]);
 
     int icompute = modify->find_compute(id_temp);
     if (icompute < 0)
diff --git a/src/compute_chunk_atom.cpp b/src/compute_chunk_atom.cpp
index 057c6f02eb..be1e1e1035 100644
--- a/src/compute_chunk_atom.cpp
+++ b/src/compute_chunk_atom.cpp
@@ -185,9 +185,7 @@ ComputeChunkAtom::ComputeChunkAtom(LAMMPS *lmp, int narg, char **arg) :
       int iregion = domain->find_region(arg[iarg+1]);
       if (iregion == -1)
         error->all(FLERR,"Region ID for compute chunk/atom does not exist");
-      int n = strlen(arg[iarg+1]) + 1;
-      idregion = new char[n];
-      strcpy(idregion,arg[iarg+1]);
+      idregion = utils::strdup(arg[iarg+1]);
       regionflag = 1;
       iarg += 2;
     } else if (strcmp(arg[iarg],"nchunk") == 0) {
@@ -386,7 +384,7 @@ ComputeChunkAtom::ComputeChunkAtom(LAMMPS *lmp, int narg, char **arg) :
   // apply scaling factors and cylinder dims orthogonal to axis
 
   if (binflag) {
-    double scale;
+    double scale = 1.0;
     if (which == ArgInfo::BIN1D || which == ArgInfo::BIN2D
         || which == ArgInfo::BIN3D || which == ArgInfo::BINCYLINDER) {
       if (which == ArgInfo::BIN1D || which == ArgInfo::BINCYLINDER) ndim = 1;
diff --git a/src/compute_chunk_spread_atom.cpp b/src/compute_chunk_spread_atom.cpp
index 257e5d0960..d817141064 100644
--- a/src/compute_chunk_spread_atom.cpp
+++ b/src/compute_chunk_spread_atom.cpp
@@ -36,9 +36,7 @@ ComputeChunkSpreadAtom(LAMMPS *lmp, int narg, char **arg) :
 
   // ID of compute chunk/atom
 
-  int n = strlen(arg[3]) + 1;
-  idchunk = new char[n];
-  strcpy(idchunk,arg[3]);
+  idchunk = utils::strdup(arg[3]);
   init_chunk();
 
   // expand args if any have wildcard character "*"
diff --git a/src/compute_com_chunk.cpp b/src/compute_com_chunk.cpp
index 54b2354d26..a67b412b9e 100644
--- a/src/compute_com_chunk.cpp
+++ b/src/compute_com_chunk.cpp
@@ -43,9 +43,7 @@ ComputeCOMChunk::ComputeCOMChunk(LAMMPS *lmp, int narg, char **arg) :
 
   // ID of compute chunk/atom
 
-  int n = strlen(arg[3]) + 1;
-  idchunk = new char[n];
-  strcpy(idchunk,arg[3]);
+  idchunk = utils::strdup(arg[3]);
 
   init();
 
diff --git a/src/compute_coord_atom.cpp b/src/compute_coord_atom.cpp
index 51a3618d5a..1c56466b36 100644
--- a/src/compute_coord_atom.cpp
+++ b/src/compute_coord_atom.cpp
@@ -85,9 +85,7 @@ ComputeCoordAtom::ComputeCoordAtom(LAMMPS *lmp, int narg, char **arg) :
     cstyle = ORIENT;
     if (narg != 6) error->all(FLERR,"Illegal compute coord/atom command");
 
-    int n = strlen(arg[4]) + 1;
-    id_orientorder = new char[n];
-    strcpy(id_orientorder,arg[4]);
+    id_orientorder = utils::strdup(arg[4]);
 
     int iorientorder = modify->find_compute(id_orientorder);
     if (iorientorder < 0)
diff --git a/src/compute_dihedral_local.cpp b/src/compute_dihedral_local.cpp
index d6fa722e26..908acff98c 100644
--- a/src/compute_dihedral_local.cpp
+++ b/src/compute_dihedral_local.cpp
@@ -64,9 +64,7 @@ ComputeDihedralLocal::ComputeDihedralLocal(LAMMPS *lmp, int narg, char **arg) :
       bstyle[nvalues++] = PHI;
     } else if (strncmp(arg[iarg],"v_",2) == 0) {
       bstyle[nvalues++] = VARIABLE;
-      int n = strlen(arg[iarg]);
-      vstr[nvar] = new char[n];
-      strcpy(vstr[nvar],&arg[iarg][2]);
+      vstr[nvar] = utils::strdup(&arg[iarg][2]);
       nvar++;
     } else break;
   }
@@ -83,9 +81,7 @@ ComputeDihedralLocal::ComputeDihedralLocal(LAMMPS *lmp, int narg, char **arg) :
         error->all(FLERR,"Illegal compute dihedral/local command");
       if (strcmp(arg[iarg+1],"phi") == 0) {
         delete [] pstr;
-        int n = strlen(arg[iarg+2]) + 1;
-        pstr = new char[n];
-        strcpy(pstr,arg[iarg+2]);
+        pstr = utils::strdup(arg[iarg+2]);
       } else error->all(FLERR,"Illegal compute dihedral/local command");
       iarg += 3;
     } else error->all(FLERR,"Illegal compute dihedral/local command");
diff --git a/src/compute_dipole_chunk.cpp b/src/compute_dipole_chunk.cpp
index 540e533727..708ea3f755 100644
--- a/src/compute_dipole_chunk.cpp
+++ b/src/compute_dipole_chunk.cpp
@@ -49,9 +49,7 @@ ComputeDipoleChunk::ComputeDipoleChunk(LAMMPS *lmp, int narg, char **arg) :
 
   // ID of compute chunk/atom
 
-  int n = strlen(arg[3]) + 1;
-  idchunk = new char[n];
-  strcpy(idchunk,arg[3]);
+  idchunk = utils::strdup(arg[3]);
 
   usecenter = MASSCENTER;
 
diff --git a/src/compute_displace_atom.cpp b/src/compute_displace_atom.cpp
index 445caa15dc..4e4b87f99c 100644
--- a/src/compute_displace_atom.cpp
+++ b/src/compute_displace_atom.cpp
@@ -53,9 +53,7 @@ ComputeDisplaceAtom::ComputeDisplaceAtom(LAMMPS *lmp, int narg, char **arg) :
         error->all(FLERR,"Illegal compute displace/atom command");
       refreshflag = 1;
       delete [] rvar;
-      int n = strlen(arg[iarg+1]) + 1;
-      rvar = new char[n];
-      strcpy(rvar,arg[iarg+1]);
+      rvar = utils::strdup(arg[iarg+1]);
       iarg += 2;
     } else error->all(FLERR,"Illegal compute displace/atom command");
   }
@@ -74,11 +72,9 @@ ComputeDisplaceAtom::ComputeDisplaceAtom(LAMMPS *lmp, int narg, char **arg) :
   // create a new fix STORE style
   // id = compute-ID + COMPUTE_STORE, fix group = compute group
 
-  std::string cmd = id + std::string("_COMPUTE_STORE");
-  id_fix = new char[cmd.size()+1];
-  strcpy(id_fix,cmd.c_str());
-
-  cmd += fmt::format(" {} STORE peratom 1 3", group->names[igroup]);
+  id_fix = utils::strdup(std::string(id) + "_COMPUTE_STORE");
+  std::string cmd = id_fix + fmt::format(" {} STORE peratom 1 3",
+                                         group->names[igroup]);
   modify->add_fix(cmd);
   fix = (FixStore *) modify->fix[modify->nfix-1];
 
diff --git a/src/compute_fragment_atom.cpp b/src/compute_fragment_atom.cpp
index b0ad8e5e60..5e4f6e92d3 100644
--- a/src/compute_fragment_atom.cpp
+++ b/src/compute_fragment_atom.cpp
@@ -82,7 +82,7 @@ void ComputeFragmentAtom::init()
 {
   if (atom->tag_enable == 0)
     error->all(FLERR,"Cannot use compute fragment/atom unless atoms have IDs");
-  if (!atom->molecular)
+  if (atom->molecular != Atom::MOLECULAR)
     error->all(FLERR,"Compute fragment/atom requires a molecular system");
 
   int count = 0;
diff --git a/src/compute_global_atom.cpp b/src/compute_global_atom.cpp
index 8745ef82b4..e49ee69b07 100644
--- a/src/compute_global_atom.cpp
+++ b/src/compute_global_atom.cpp
@@ -50,7 +50,7 @@ ComputeGlobalAtom::ComputeGlobalAtom(LAMMPS *lmp, int narg, char **arg) :
   indexref = argi.get_index1();
   idref = argi.copy_name();
 
-  if ((whichref == ArgInfo::UNKNOWN) || (which[nvalues] == ArgInfo::NONE)
+  if ((whichref == ArgInfo::UNKNOWN) || (whichref == ArgInfo::NONE)
       || (argi.get_dim() > 1))
     error->all(FLERR,"Illegal compute global/atom command");
 
diff --git a/src/compute_group_group.cpp b/src/compute_group_group.cpp
index be670332de..7912b4e031 100644
--- a/src/compute_group_group.cpp
+++ b/src/compute_group_group.cpp
@@ -54,10 +54,7 @@ ComputeGroupGroup::ComputeGroupGroup(LAMMPS *lmp, int narg, char **arg) :
   extscalar = 1;
   extvector = 1;
 
-  int n = strlen(arg[3]) + 1;
-  group2 = new char[n];
-  strcpy(group2,arg[3]);
-
+  group2 = utils::strdup(arg[3]);
   jgroup = group->find(group2);
   if (jgroup == -1)
     error->all(FLERR,"Compute group/group group ID does not exist");
diff --git a/src/compute_gyration_chunk.cpp b/src/compute_gyration_chunk.cpp
index d2af181eaf..c2db9fa855 100644
--- a/src/compute_gyration_chunk.cpp
+++ b/src/compute_gyration_chunk.cpp
@@ -36,9 +36,7 @@ ComputeGyrationChunk::ComputeGyrationChunk(LAMMPS *lmp, int narg, char **arg) :
 
   // ID of compute chunk/atom
 
-  int n = strlen(arg[3]) + 1;
-  idchunk = new char[n];
-  strcpy(idchunk,arg[3]);
+  idchunk = utils::strdup(arg[3]);
 
   init();
 
diff --git a/src/compute_heat_flux.cpp b/src/compute_heat_flux.cpp
index 91019aef28..b2e5662a6b 100644
--- a/src/compute_heat_flux.cpp
+++ b/src/compute_heat_flux.cpp
@@ -43,17 +43,9 @@ ComputeHeatFlux::ComputeHeatFlux(LAMMPS *lmp, int narg, char **arg) :
   // store ke/atom, pe/atom, stress/atom IDs used by heat flux computation
   // insure they are valid for these computations
 
-  int n = strlen(arg[3]) + 1;
-  id_ke = new char[n];
-  strcpy(id_ke,arg[3]);
-
-  n = strlen(arg[4]) + 1;
-  id_pe = new char[n];
-  strcpy(id_pe,arg[4]);
-
-  n = strlen(arg[5]) + 1;
-  id_stress = new char[n];
-  strcpy(id_stress,arg[5]);
+  id_ke = utils::strdup(arg[3]);
+  id_pe = utils::strdup(arg[4]);
+  id_stress = utils::strdup(arg[5]);
 
   int ike = modify->find_compute(id_ke);
   int ipe = modify->find_compute(id_pe);
diff --git a/src/compute_inertia_chunk.cpp b/src/compute_inertia_chunk.cpp
index d2c6d345ce..9e0084acfb 100644
--- a/src/compute_inertia_chunk.cpp
+++ b/src/compute_inertia_chunk.cpp
@@ -41,9 +41,7 @@ ComputeInertiaChunk::ComputeInertiaChunk(LAMMPS *lmp, int narg, char **arg) :
 
   // ID of compute chunk/atom
 
-  int n = strlen(arg[3]) + 1;
-  idchunk = new char[n];
-  strcpy(idchunk,arg[3]);
+  idchunk = utils::strdup(arg[3]);
 
   init();
 
diff --git a/src/compute_msd_chunk.cpp b/src/compute_msd_chunk.cpp
index 9dc3281b78..39ed9d1f1c 100644
--- a/src/compute_msd_chunk.cpp
+++ b/src/compute_msd_chunk.cpp
@@ -44,9 +44,7 @@ ComputeMSDChunk::ComputeMSDChunk(LAMMPS *lmp, int narg, char **arg) :
 
   // ID of compute chunk/atom
 
-  int n = strlen(arg[3]) + 1;
-  idchunk = new char[n];
-  strcpy(idchunk,arg[3]);
+  idchunk = utils::strdup(arg[3]);
 
   firstflag = 1;
   init();
@@ -58,11 +56,9 @@ ComputeMSDChunk::ComputeMSDChunk(LAMMPS *lmp, int narg, char **arg) :
   //   potentially re-populate the fix array (and change it to correct size)
   // otherwise size reset and init will be done in setup()
 
-  std::string fixcmd = id + std::string("_COMPUTE_STORE");
-  id_fix = new char[fixcmd.size()+1];
-  strcpy(id_fix,fixcmd.c_str());
-
-  fixcmd += fmt::format(" {} STORE global 1 1",group->names[igroup]);
+  id_fix = utils::strdup(std::string(id) + "_COMPUTE_STORE");
+  std::string fixcmd = id_fix
+    + fmt::format(" {} STORE global 1 1",group->names[igroup]);
   modify->add_fix(fixcmd);
   fix = (FixStore *) modify->fix[modify->nfix-1];
 }
diff --git a/src/compute_omega_chunk.cpp b/src/compute_omega_chunk.cpp
index b721f0efb5..da3b482341 100644
--- a/src/compute_omega_chunk.cpp
+++ b/src/compute_omega_chunk.cpp
@@ -45,9 +45,7 @@ ComputeOmegaChunk::ComputeOmegaChunk(LAMMPS *lmp, int narg, char **arg) :
 
   // ID of compute chunk/atom
 
-  int n = strlen(arg[3]) + 1;
-  idchunk = new char[n];
-  strcpy(idchunk,arg[3]);
+  idchunk = utils::strdup(arg[3]);
 
   init();
 
diff --git a/src/compute_pair.cpp b/src/compute_pair.cpp
index 4fd7de736d..aa9df260b1 100644
--- a/src/compute_pair.cpp
+++ b/src/compute_pair.cpp
@@ -37,10 +37,10 @@ ComputePair::ComputePair(LAMMPS *lmp, int narg, char **arg) :
   peflag = 1;
   timeflag = 1;
 
-  int n = strlen(arg[3]) + 1;
-  if (lmp->suffix) n += strlen(lmp->suffix) + 1;
-  pstyle = new char[n];
-  strcpy(pstyle,arg[3]);
+  // copy with suffix so we can later chop it off, if needed
+  if (lmp->suffix)
+    pstyle = utils::strdup(fmt::format("{}/{}",arg[3],lmp->suffix));
+  else pstyle = utils::strdup(arg[3]);
 
   int iarg = 4;
   nsub = 0;
@@ -67,8 +67,7 @@ ComputePair::ComputePair(LAMMPS *lmp, int narg, char **arg) :
 
   pair = force->pair_match(pstyle,1,nsub);
   if (!pair && lmp->suffix) {
-    strcat(pstyle,"/");
-    strcat(pstyle,lmp->suffix);
+    pstyle[strlen(pstyle) - strlen(lmp->suffix) - 1] = '\0';
     pair = force->pair_match(pstyle,1,nsub);
   }
 
diff --git a/src/compute_pe.cpp b/src/compute_pe.cpp
index b7078675e5..db9ed97455 100644
--- a/src/compute_pe.cpp
+++ b/src/compute_pe.cpp
@@ -83,7 +83,7 @@ double ComputePE::compute_scalar()
   if (pairflag && force->pair)
     one += force->pair->eng_vdwl + force->pair->eng_coul;
 
-  if (atom->molecular) {
+  if (atom->molecular != Atom::ATOMIC) {
     if (bondflag && force->bond) one += force->bond->energy;
     if (angleflag && force->angle) one += force->angle->energy;
     if (dihedralflag && force->dihedral) one += force->dihedral->energy;
diff --git a/src/compute_pressure.cpp b/src/compute_pressure.cpp
index 82ddbbb5c5..3bf66f42ce 100644
--- a/src/compute_pressure.cpp
+++ b/src/compute_pressure.cpp
@@ -53,9 +53,7 @@ ComputePressure::ComputePressure(LAMMPS *lmp, int narg, char **arg) :
 
   if (strcmp(arg[3],"NULL") == 0) id_temp = nullptr;
   else {
-    int n = strlen(arg[3]) + 1;
-    id_temp = new char[n];
-    strcpy(id_temp,arg[3]);
+    id_temp = utils::strdup(arg[3]);
 
     int icompute = modify->find_compute(id_temp);
     if (icompute < 0)
@@ -82,10 +80,10 @@ ComputePressure::ComputePressure(LAMMPS *lmp, int narg, char **arg) :
     while (iarg < narg) {
       if (strcmp(arg[iarg],"ke") == 0) keflag = 1;
       else if (strcmp(arg[iarg],"pair/hybrid") == 0) {
-        int n = strlen(arg[++iarg]) + 1;
-        if (lmp->suffix) n += strlen(lmp->suffix) + 1;
-        pstyle = new char[n];
-        strcpy(pstyle,arg[iarg++]);
+        if (lmp->suffix)
+          pstyle = utils::strdup(fmt::format("{}/{}",arg[++iarg],lmp->suffix));
+        else
+          pstyle = utils::strdup(arg[++iarg]);
 
         nsub = 0;
 
@@ -102,8 +100,7 @@ ComputePressure::ComputePressure(LAMMPS *lmp, int narg, char **arg) :
 
         pairhybrid = (Pair *) force->pair_match(pstyle,1,nsub);
         if (!pairhybrid && lmp->suffix) {
-          strcat(pstyle,"/");
-          strcat(pstyle,lmp->suffix);
+          pstyle[strlen(pstyle) - strlen(lmp->suffix) - 1] = '\0';
           pairhybrid = (Pair *) force->pair_match(pstyle,1,nsub);
         }
 
diff --git a/src/compute_property_chunk.cpp b/src/compute_property_chunk.cpp
index d1588b61a3..72e9831b0c 100644
--- a/src/compute_property_chunk.cpp
+++ b/src/compute_property_chunk.cpp
@@ -33,9 +33,7 @@ ComputePropertyChunk::ComputePropertyChunk(LAMMPS *lmp, int narg, char **arg) :
 
   // ID of compute chunk/atom
 
-  int n = strlen(arg[3]) + 1;
-  idchunk = new char[n];
-  strcpy(idchunk,arg[3]);
+  idchunk = utils::strdup(arg[3]);
 
   init();
 
diff --git a/src/compute_reduce.cpp b/src/compute_reduce.cpp
index 82d3dff458..30b4fcb98a 100644
--- a/src/compute_reduce.cpp
+++ b/src/compute_reduce.cpp
@@ -47,9 +47,7 @@ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) :
     iregion = domain->find_region(arg[3]);
     if (iregion == -1)
       error->all(FLERR,"Region ID for compute reduce/region does not exist");
-    int n = strlen(arg[3]) + 1;
-    idregion = new char[n];
-    strcpy(idregion,arg[3]);
+    idregion = utils::strdup(arg[3]);
     iarg = 4;
   }
 
@@ -148,8 +146,8 @@ ComputeReduce::ComputeReduce(LAMMPS *lmp, int narg, char **arg) :
       if (iarg+3 > narg) error->all(FLERR,"Illegal compute reduce command");
       if (mode != MINN && mode != MAXX)
         error->all(FLERR,"Compute reduce replace requires min or max mode");
-      int col1 = atoi(arg[iarg+1]) - 1;
-      int col2 = atoi(arg[iarg+2]) - 1;
+      int col1 = utils::inumeric(FLERR,arg[iarg+1],false,lmp) - 1;
+      int col2 = utils::inumeric(FLERR,arg[iarg+2],false,lmp) - 1;
       if (col1 < 0 || col1 >= nvalues || col2 < 0 || col2 >= nvalues)
         error->all(FLERR,"Illegal compute reduce command");
       if (col1 == col2) error->all(FLERR,"Illegal compute reduce command");
diff --git a/src/compute_reduce_chunk.cpp b/src/compute_reduce_chunk.cpp
index a09d37b9d8..e895a13b18 100644
--- a/src/compute_reduce_chunk.cpp
+++ b/src/compute_reduce_chunk.cpp
@@ -45,9 +45,7 @@ ComputeReduceChunk::ComputeReduceChunk(LAMMPS *lmp, int narg, char **arg) :
 
   // ID of compute chunk/atom
 
-  int n = strlen(arg[3]) + 1;
-  idchunk = new char[n];
-  strcpy(idchunk,arg[3]);
+  idchunk = utils::strdup(arg[3]);
   init_chunk();
 
   // mode
diff --git a/src/compute_stress_atom.cpp b/src/compute_stress_atom.cpp
index 28abc13453..0d27031326 100644
--- a/src/compute_stress_atom.cpp
+++ b/src/compute_stress_atom.cpp
@@ -51,9 +51,7 @@ ComputeStressAtom::ComputeStressAtom(LAMMPS *lmp, int narg, char **arg) :
 
   if (strcmp(arg[3],"NULL") == 0) id_temp = nullptr;
   else {
-    int n = strlen(arg[3]) + 1;
-    id_temp = new char[n];
-    strcpy(id_temp,arg[3]);
+    id_temp = utils::strdup(arg[3]);
 
     int icompute = modify->find_compute(id_temp);
     if (icompute < 0)
diff --git a/src/compute_temp_chunk.cpp b/src/compute_temp_chunk.cpp
index 765effa6c0..31f955fcb5 100644
--- a/src/compute_temp_chunk.cpp
+++ b/src/compute_temp_chunk.cpp
@@ -44,9 +44,7 @@ ComputeTempChunk::ComputeTempChunk(LAMMPS *lmp, int narg, char **arg) :
 
   // ID of compute chunk/atom
 
-  int n = strlen(arg[3]) + 1;
-  idchunk = new char[n];
-  strcpy(idchunk,arg[3]);
+  idchunk = utils::strdup(arg[3]);
 
   biasflag = 0;
   init();
@@ -87,9 +85,7 @@ ComputeTempChunk::ComputeTempChunk(LAMMPS *lmp, int narg, char **arg) :
       if (iarg+2 > narg)
         error->all(FLERR,"Illegal compute temp/chunk command");
       biasflag = 1;
-      int n = strlen(arg[iarg+1]) + 1;
-      id_bias = new char[n];
-      strcpy(id_bias,arg[iarg+1]);
+      id_bias = utils::strdup(arg[iarg+1]);
       iarg += 2;
     } else if (strcmp(arg[iarg],"adof") == 0) {
       if (iarg+2 > narg)
diff --git a/src/compute_temp_region.cpp b/src/compute_temp_region.cpp
index e1ce4e024b..036f118a30 100644
--- a/src/compute_temp_region.cpp
+++ b/src/compute_temp_region.cpp
@@ -36,9 +36,7 @@ ComputeTempRegion::ComputeTempRegion(LAMMPS *lmp, int narg, char **arg) :
   iregion = domain->find_region(arg[3]);
   if (iregion == -1)
     error->all(FLERR,"Region ID for compute temp/region does not exist");
-  int n = strlen(arg[3]) + 1;
-  idregion = new char[n];
-  strcpy(idregion,arg[3]);
+  idregion = utils::strdup(arg[3]);
 
   scalar_flag = vector_flag = 1;
   size_vector = 6;
diff --git a/src/compute_temp_sphere.cpp b/src/compute_temp_sphere.cpp
index 8ffb1b2d6f..b8ac7cf566 100644
--- a/src/compute_temp_sphere.cpp
+++ b/src/compute_temp_sphere.cpp
@@ -51,9 +51,7 @@ ComputeTempSphere::ComputeTempSphere(LAMMPS *lmp, int narg, char **arg) :
       if (iarg+2 > narg)
         error->all(FLERR,"Illegal compute temp/sphere command");
       tempbias = 1;
-      int n = strlen(arg[iarg+1]) + 1;
-      id_bias = new char[n];
-      strcpy(id_bias,arg[iarg+1]);
+      id_bias = utils::strdup(arg[iarg+1]);
       iarg += 2;
     } else if (strcmp(arg[iarg],"dof") == 0) {
       if (iarg+2 > narg)
diff --git a/src/compute_torque_chunk.cpp b/src/compute_torque_chunk.cpp
index d961c914e8..9aea024114 100644
--- a/src/compute_torque_chunk.cpp
+++ b/src/compute_torque_chunk.cpp
@@ -40,9 +40,7 @@ ComputeTorqueChunk::ComputeTorqueChunk(LAMMPS *lmp, int narg, char **arg) :
 
   // ID of compute chunk/atom
 
-  int n = strlen(arg[3]) + 1;
-  idchunk = new char[n];
-  strcpy(idchunk,arg[3]);
+  idchunk = utils::strdup(arg[3]);
 
   init();
 
diff --git a/src/compute_vcm_chunk.cpp b/src/compute_vcm_chunk.cpp
index 182e8191cb..dd4bac208f 100644
--- a/src/compute_vcm_chunk.cpp
+++ b/src/compute_vcm_chunk.cpp
@@ -41,9 +41,7 @@ ComputeVCMChunk::ComputeVCMChunk(LAMMPS *lmp, int narg, char **arg) :
 
   // ID of compute chunk/atom
 
-  int n = strlen(arg[3]) + 1;
-  idchunk = new char[n];
-  strcpy(idchunk,arg[3]);
+  idchunk = utils::strdup(arg[3]);
 
   init();
 
diff --git a/src/create_bonds.cpp b/src/create_bonds.cpp
index e5274d2cf8..494e743c05 100644
--- a/src/create_bonds.cpp
+++ b/src/create_bonds.cpp
@@ -48,7 +48,7 @@ void CreateBonds::command(int narg, char **arg)
     error->all(FLERR,"Create_bonds command before simulation box is defined");
   if (atom->tag_enable == 0)
     error->all(FLERR,"Cannot use create_bonds unless atoms have IDs");
-  if (atom->molecular != 1)
+  if (atom->molecular != Atom::MOLECULAR)
     error->all(FLERR,"Cannot use create_bonds with non-molecular system");
 
   if (narg < 4) error->all(FLERR,"Illegal create_bonds command");
diff --git a/src/create_box.cpp b/src/create_box.cpp
index 080483b6a1..000fb42495 100644
--- a/src/create_box.cpp
+++ b/src/create_box.cpp
@@ -83,7 +83,7 @@ void CreateBox::command(int narg, char **arg)
 
   // if molecular, zero out topology info
 
-  if (atom->molecular) {
+  if (atom->molecular != Atom::ATOMIC) {
     atom->bond_per_atom = 0;
     atom->angle_per_atom = 0;
     atom->dihedral_per_atom = 0;
diff --git a/src/delete_bonds.cpp b/src/delete_bonds.cpp
index d77e9e5f43..5a487743e1 100644
--- a/src/delete_bonds.cpp
+++ b/src/delete_bonds.cpp
@@ -40,7 +40,7 @@ void DeleteBonds::command(int narg, char **arg)
     error->all(FLERR,"Delete_bonds command before simulation box is defined");
   if (atom->natoms == 0)
     error->all(FLERR,"Delete_bonds command with no atoms existing");
-  if (atom->molecular != 1)
+  if (atom->molecular != Atom::MOLECULAR)
     error->all(FLERR,"Cannot use delete_bonds with non-molecular system");
 
   if (narg < 2) error->all(FLERR,"Illegal delete_bonds command");
diff --git a/src/deprecated.cpp b/src/deprecated.cpp
index f699289a7d..4e596abb43 100644
--- a/src/deprecated.cpp
+++ b/src/deprecated.cpp
@@ -25,7 +25,7 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-void Deprecated::command(int /* narg */, char ** /* arg */)
+void Deprecated::command(int narg, char **arg)
 {
   const std::string cmd = input->command;
 
@@ -36,6 +36,18 @@ void Deprecated::command(int /* narg */, char ** /* arg */)
   } else if (cmd == "reset_ids") {
     if (lmp->comm->me == 0)
       utils::logmesg(lmp,"\n'reset_ids' has been renamed to 'reset_atom_ids'\n\n");
+  } else if (utils::strmatch(cmd,"^kim_")) {
+    if (lmp->comm->me == 0)
+      utils::logmesg(lmp,"\nWARNING: 'kim_<command>' has been renamed to "
+                      "'kim <command>'. Please update your input.\n\n");
+    std::string newcmd("kim");
+    newcmd += " " + cmd.substr(4);
+    for (int i=0; i < narg; ++i) {
+       newcmd.append(1,' ');
+       newcmd.append(arg[i]);
+    }
+    input->one(newcmd);
+    return;
   }
   error->all(FLERR,"This command is no longer available");
 }
diff --git a/src/deprecated.h b/src/deprecated.h
index 4a7fbc44cf..aceb1181c1 100644
--- a/src/deprecated.h
+++ b/src/deprecated.h
@@ -15,6 +15,11 @@
 
 CommandStyle(DEPRECATED,Deprecated)
 CommandStyle(reset_ids,Deprecated)
+CommandStyle(kim_init,Deprecated)
+CommandStyle(kim_interactions,Deprecated)
+CommandStyle(kim_param,Deprecated)
+CommandStyle(kim_property,Deprecated)
+CommandStyle(kim_query,Deprecated)
 
 #else
 
diff --git a/src/dihedral_zero.cpp b/src/dihedral_zero.cpp
index 63ac52a224..ab4c12c226 100644
--- a/src/dihedral_zero.cpp
+++ b/src/dihedral_zero.cpp
@@ -27,7 +27,10 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-DihedralZero::DihedralZero(LAMMPS *lmp) : Dihedral(lmp), coeffflag(1) {}
+DihedralZero::DihedralZero(LAMMPS *lmp) : Dihedral(lmp), coeffflag(1)
+{
+  writedata = 1;
+}
 
 /* ---------------------------------------------------------------------- */
 
diff --git a/src/domain.cpp b/src/domain.cpp
index 1becba5e0b..8e666f2a45 100644
--- a/src/domain.cpp
+++ b/src/domain.cpp
@@ -1816,8 +1816,18 @@ void Domain::delete_region(int narg, char **arg)
   int iregion = find_region(arg[0]);
   if (iregion == -1) error->all(FLERR,"Delete region ID does not exist");
 
+  delete_region(iregion);
+}
+
+void Domain::delete_region(int iregion)
+{
+  if ((iregion < 0) || (iregion >= nregion)) return;
+
+  // delete and move other Regions down in list one slot
+
   delete regions[iregion];
-  regions[iregion] = regions[nregion-1];
+  for (int i = iregion+1; i < nregion; ++i)
+    regions[i-1] = regions[i];
   nregion--;
 }
 
@@ -1826,10 +1836,22 @@ void Domain::delete_region(int narg, char **arg)
    return -1 if no such region
 ------------------------------------------------------------------------- */
 
-int Domain::find_region(char *name)
+int Domain::find_region(const std::string &name)
 {
   for (int iregion = 0; iregion < nregion; iregion++)
-    if (strcmp(name,regions[iregion]->id) == 0) return iregion;
+    if (name == regions[iregion]->id) return iregion;
+  return -1;
+}
+
+/* ----------------------------------------------------------------------
+   return region index if name matches existing region style
+   return -1 if no such region
+------------------------------------------------------------------------- */
+
+int Domain::find_region_by_style(const std::string &name)
+{
+  for (int iregion = 0; iregion < nregion; iregion++)
+    if (name == regions[iregion]->style) return iregion;
   return -1;
 }
 
diff --git a/src/domain.h b/src/domain.h
index c3ea9e2bea..5009a67d28 100644
--- a/src/domain.h
+++ b/src/domain.h
@@ -130,7 +130,9 @@ class Domain : protected Pointers {
   void set_lattice(int, char **);
   void add_region(int, char **);
   void delete_region(int, char **);
-  int find_region(char *);
+  void delete_region(int);
+  int find_region(const std::string &);
+  int find_region_by_style(const std::string &);
   void set_boundary(int, char **, int);
   void set_box(int, char **);
   void print_box(const std::string &);
diff --git a/src/dump.cpp b/src/dump.cpp
index ab2a84ab22..c483d90fc3 100644
--- a/src/dump.cpp
+++ b/src/dump.cpp
@@ -14,16 +14,16 @@
 #include "dump.h"
 
 #include "atom.h"
-#include "irregular.h"
-#include "update.h"
-#include "domain.h"
-#include "group.h"
-#include "output.h"
-#include "modify.h"
-#include "fix.h"
 #include "compute.h"
-#include "memory.h"
+#include "domain.h"
 #include "error.h"
+#include "fix.h"
+#include "group.h"
+#include "irregular.h"
+#include "memory.h"
+#include "modify.h"
+#include "output.h"
+#include "update.h"
 
 #include <cstring>
 
@@ -46,20 +46,14 @@ Dump::Dump(LAMMPS *lmp, int /*narg*/, char **arg) : Pointers(lmp)
   MPI_Comm_rank(world,&me);
   MPI_Comm_size(world,&nprocs);
 
-  int n = strlen(arg[0]) + 1;
-  id = new char[n];
-  strcpy(id,arg[0]);
+  id = utils::strdup(arg[0]);
 
   igroup = group->find(arg[1]);
   groupbit = group->bitmask[igroup];
 
-  n = strlen(arg[2]) + 1;
-  style = new char[n];
-  strcpy(style,arg[2]);
+  style = utils::strdup(arg[2]);
 
-  n = strlen(arg[4]) + 1;
-  filename = new char[n];
-  strcpy(filename,arg[4]);
+  filename = utils::strdup(arg[4]);
 
   comm_forward = comm_reverse = 0;
 
@@ -140,20 +134,16 @@ Dump::Dump(LAMMPS *lmp, int /*narg*/, char **arg) : Pointers(lmp)
     filewriter = 1;
     fileproc = me;
     MPI_Comm_split(world,me,0,&clustercomm);
-    multiname = new char[strlen(filename) + 16];
     *ptr = '\0';
-    sprintf(multiname,"%s%d%s",filename,me,ptr+1);
+    multiname = utils::strdup(fmt::format("{}{}{}", filename, me, ptr+1));
     *ptr = '%';
   }
 
   if (strchr(filename,'*')) multifile = 1;
 
-  char *suffix = filename + strlen(filename) - strlen(".bin");
-  if (suffix > filename && strcmp(suffix,".bin") == 0) binary = 1;
-  suffix = filename + strlen(filename) - strlen(".gz");
-  if (suffix > filename && strcmp(suffix,".gz") == 0) compressed = 1;
-  suffix = filename + strlen(filename) - strlen(".zst");
-  if (suffix > filename && strcmp(suffix,".zst") == 0) compressed = 1;
+  if (utils::strmatch(filename, "\\.bin$")) binary = 1;
+  if (utils::strmatch(filename, "\\.gz$")
+      || utils::strmatch(filename, "\\.zst$")) compressed = 1;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -573,14 +563,12 @@ void Dump::openfile()
     *ptr = '*';
     if (maxfiles > 0) {
       if (numfiles < maxfiles) {
-        nameslist[numfiles] = new char[strlen(filecurrent)+1];
-        strcpy(nameslist[numfiles],filecurrent);
+        nameslist[numfiles] = utils::strdup(filecurrent);
         ++numfiles;
       } else {
         remove(nameslist[fileidx]);
         delete[] nameslist[fileidx];
-        nameslist[fileidx] = new char[strlen(filecurrent)+1];
-        strcpy(nameslist[fileidx],filecurrent);
+        nameslist[fileidx] = utils::strdup(filecurrent);
         fileidx = (fileidx + 1) % maxfiles;
       }
     }
@@ -591,12 +579,11 @@ void Dump::openfile()
   if (filewriter) {
     if (compressed) {
 #ifdef LAMMPS_GZIP
-      char gzip[128];
-      sprintf(gzip,"gzip -6 > %s",filecurrent);
+      auto gzip = fmt::format("gzip -6 > {}",filecurrent);
 #ifdef _WIN32
-      fp = _popen(gzip,"wb");
+      fp = _popen(gzip.c_str(),"wb");
 #else
-      fp = popen(gzip,"w");
+      fp = popen(gzip.c_str(),"w");
 #endif
 #else
       error->one(FLERR,"Cannot open gzipped file");
@@ -952,9 +939,7 @@ void Dump::modify_params(int narg, char **arg)
       int n;
       if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) {
         delete [] output->var_dump[idump];
-        n = strlen(&arg[iarg+1][2]) + 1;
-        output->var_dump[idump] = new char[n];
-        strcpy(output->var_dump[idump],&arg[iarg+1][2]);
+        output->var_dump[idump] = utils::strdup(&arg[iarg+1][2]);
         n = 0;
       } else {
         n = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
@@ -984,10 +969,9 @@ void Dump::modify_params(int narg, char **arg)
       MPI_Comm_split(world,icluster,0,&clustercomm);
 
       delete [] multiname;
-      multiname = new char[strlen(filename) + 16];
       char *ptr = strchr(filename,'%');
       *ptr = '\0';
-      sprintf(multiname,"%s%d%s",filename,icluster,ptr+1);
+      multiname = utils::strdup(fmt::format("{}{}{}", filename, icluster, ptr+1));
       *ptr = '%';
       iarg += 2;
 
@@ -1028,9 +1012,7 @@ void Dump::modify_params(int narg, char **arg)
 
       if (strcmp(arg[iarg+1],"line") == 0) {
         delete [] format_line_user;
-        int n = strlen(arg[iarg+2]) + 1;
-        format_line_user = new char[n];
-        strcpy(format_line_user,arg[iarg+2]);
+        format_line_user = utils::strdup(arg[iarg+2]);
         iarg += 3;
       } else {   // pass other format options to child classes
         int n = modify_param(narg-iarg,&arg[iarg]);
@@ -1085,10 +1067,9 @@ void Dump::modify_params(int narg, char **arg)
       MPI_Comm_split(world,icluster,0,&clustercomm);
 
       delete [] multiname;
-      multiname = new char[strlen(filename) + 16];
       char *ptr = strchr(filename,'%');
       *ptr = '\0';
-      sprintf(multiname,"%s%d%s",filename,icluster,ptr+1);
+      multiname = utils::strdup(fmt::format("{}{}{}", filename, icluster, ptr+1));
       *ptr = '%';
       iarg += 2;
 
diff --git a/src/dump_atom.cpp b/src/dump_atom.cpp
index effb7c7ed3..ab043e67c8 100644
--- a/src/dump_atom.cpp
+++ b/src/dump_atom.cpp
@@ -47,20 +47,12 @@ void DumpAtom::init_style()
   // format = copy of default or user-specified line format
   // default depends on image flags
 
-  delete [] format;
+  delete[] format;
   if (format_line_user) {
-    int n = strlen(format_line_user) + 2;
-    format = new char[n];
-    strcpy(format,format_line_user);
-    strcat(format,"\n");
+    format = utils::strdup(std::string(format_line_user) + "\n");
   } else {
-    char *str;
-    if (image_flag == 0) str = (char *) TAGINT_FORMAT " %d %g %g %g";
-    else str = (char *) TAGINT_FORMAT " %d %g %g %g %d %d %d";
-    int n = strlen(str) + 2;
-    format = new char[n];
-    strcpy(format,str);
-    strcat(format,"\n");
+    if (image_flag == 0) format = utils::strdup(TAGINT_FORMAT " %d %g %g %g\n");
+    else format = utils::strdup(TAGINT_FORMAT " %d %g %g %g %d %d %d\n");
   }
 
   // setup boundary string
diff --git a/src/dump_cfg.cpp b/src/dump_cfg.cpp
index ed8df72096..0ff32720d4 100644
--- a/src/dump_cfg.cpp
+++ b/src/dump_cfg.cpp
@@ -74,13 +74,10 @@ DumpCFG::DumpCFG(LAMMPS *lmp, int narg, char **arg) :
                  |ArgInfo::DNAME|ArgInfo::INAME);
 
     if (argi.get_dim() == 1) {
-      std::string newarg(std::to_string(earg[iarg][0]));
-      newarg += '_' + argi.get_name() + '_' + std::to_string(argi.get_index1());
-      auxname[i] = new char[newarg.size()+1];
-      strcpy(auxname[i],newarg.c_str());
+      std::string newarg = fmt::format("{}_{}_{}", earg[iarg][0], argi.get_name(), argi.get_index1());
+      auxname[i] = utils::strdup(newarg);
     } else {
-      auxname[i] = new char[strlen(earg[iarg]) + 1];
-      strcpy(auxname[i],earg[iarg]);
+      auxname[i] = utils::strdup(earg[iarg]);
     }
   }
 }
diff --git a/src/dump_custom.cpp b/src/dump_custom.cpp
index 07e51ce54a..53094849ac 100644
--- a/src/dump_custom.cpp
+++ b/src/dump_custom.cpp
@@ -150,39 +150,38 @@ DumpCustom::DumpCustom(LAMMPS *lmp, int narg, char **arg) :
 
   ntypes = atom->ntypes;
   typenames = new char*[ntypes+1];
-  for (int itype = 1; itype <= ntypes; itype++) {
-    typenames[itype] = new char[2];
-    strcpy(typenames[itype],"C");
-  }
+  for (int itype = 1; itype <= ntypes; itype++)
+    typenames[itype] = utils::strdup("C");
 
   // setup format strings
 
   vformat = new char*[nfield];
+  std::string cols;
 
-  format_default = new char[4*nfield+1];
-  format_default[0] = '\0';
-
+  cols.clear();
   for (int i = 0; i < nfield; i++) {
-    if (vtype[i] == Dump::INT) strcat(format_default,"%d ");
-    else if (vtype[i] == Dump::DOUBLE) strcat(format_default,"%g ");
-    else if (vtype[i] == Dump::STRING) strcat(format_default,"%s ");
-    else if (vtype[i] == Dump::BIGINT) strcat(format_default,BIGINT_FORMAT " ");
+    if (vtype[i] == Dump::INT) cols += "%d ";
+    else if (vtype[i] == Dump::DOUBLE) cols += "%g ";
+    else if (vtype[i] == Dump::STRING) cols += "%s ";
+    else if (vtype[i] == Dump::BIGINT) cols += BIGINT_FORMAT " ";
     vformat[i] = nullptr;
   }
+  cols.resize(cols.size()-1);
+  format_default = utils::strdup(cols);
 
   format_column_user = new char*[nfield];
   for (int i = 0; i < nfield; i++) format_column_user[i] = nullptr;
 
   // setup column string
 
-  int n = 0;
-  for (int iarg = 0; iarg < nfield; iarg++) n += strlen(earg[iarg]) + 2;
-  columns = new char[n];
-  columns[0] = '\0';
+  cols.clear();
   for (int iarg = 0; iarg < nfield; iarg++) {
-    strcat(columns,earg[iarg]);
-    if (iarg+1 < nfield) strcat(columns," ");
+    cols += earg[iarg];
+    cols += " ";
   }
+  // remove trailing blank and copy
+  cols.resize(cols.size()-1);
+  columns = utils::strdup(cols);
 }
 
 /* ---------------------------------------------------------------------- */
@@ -263,44 +262,36 @@ void DumpCustom::init_style()
   // format = copy of default or user-specified line format
 
   delete [] format;
-  char *str;
-  if (format_line_user) str = format_line_user;
-  else str = format_default;
-
-  int n = strlen(str) + 1;
-  format = new char[n];
-  strcpy(format,str);
+  if (format_line_user) format = utils::strdup(format_line_user);
+  else format = utils::strdup(format_default);
 
   // tokenize the format string and add space at end of each format element
   // if user-specified int/float format exists, use it instead
   // if user-specified column format exists, use it instead
   // lo priority = line, medium priority = int/float, hi priority = column
 
-  char *ptr;
-  for (int i = 0; i < nfield; i++) {
-    if (i == 0) ptr = strtok(format," \0");
-    else ptr = strtok(nullptr," \0");
-    if (ptr == nullptr) error->all(FLERR,"Dump_modify format line is too short");
+  auto words = utils::split_words(format);
+  if ((int) words.size() < nfield)
+    error->all(FLERR,"Dump_modify format line is too short");
+
+  int i=0;
+  for (auto word : words) {
     delete [] vformat[i];
 
-    if (format_column_user[i]) {
-      vformat[i] = new char[strlen(format_column_user[i]) + 2];
-      strcpy(vformat[i],format_column_user[i]);
-    } else if (vtype[i] == Dump::INT && format_int_user) {
-      vformat[i] = new char[strlen(format_int_user) + 2];
-      strcpy(vformat[i],format_int_user);
-    } else if (vtype[i] == Dump::DOUBLE && format_float_user) {
-      vformat[i] = new char[strlen(format_float_user) + 2];
-      strcpy(vformat[i],format_float_user);
-    } else if (vtype[i] == Dump::BIGINT && format_bigint_user) {
-      vformat[i] = new char[strlen(format_bigint_user) + 2];
-      strcpy(vformat[i],format_bigint_user);
-    } else {
-      vformat[i] = new char[strlen(ptr) + 2];
-      strcpy(vformat[i],ptr);
-    }
+    if (format_column_user[i])
+      vformat[i] = utils::strdup(std::string(format_column_user[i]) + " ");
+    else if (vtype[i] == Dump::INT && format_int_user)
+      vformat[i] = utils::strdup(std::string(format_int_user) + " ");
+    else if (vtype[i] == Dump::DOUBLE && format_float_user)
+      vformat[i] = utils::strdup(std::string(format_float_user) + " ");
+    else if (vtype[i] == Dump::BIGINT && format_bigint_user)
+      vformat[i] = utils::strdup(std::string(format_bigint_user) + " ");
+    else vformat[i] = utils::strdup(word + " ");
 
-    if (i+1 < nfield) vformat[i] = strcat(vformat[i]," ");
+    // remove trailing blank on last column's format
+    if (i == nfield-1) vformat[i][strlen(vformat[i])-1] = '\0';
+
+    ++i;
   }
 
   // setup boundary string
@@ -1571,9 +1562,7 @@ int DumpCustom::add_compute(const char *id)
   delete [] compute;
   compute = new Compute*[ncompute+1];
 
-  int n = strlen(id) + 1;
-  id_compute[ncompute] = new char[n];
-  strcpy(id_compute[ncompute],id);
+  id_compute[ncompute] = utils::strdup(id);
   ncompute++;
   return ncompute-1;
 }
@@ -1596,9 +1585,7 @@ int DumpCustom::add_fix(const char *id)
   delete [] fix;
   fix = new Fix*[nfix+1];
 
-  int n = strlen(id) + 1;
-  id_fix[nfix] = new char[n];
-  strcpy(id_fix[nfix],id);
+  id_fix[nfix] = utils::strdup(id);
   nfix++;
   return nfix-1;
 }
@@ -1625,9 +1612,7 @@ int DumpCustom::add_variable(const char *id)
   vbuf = new double*[nvariable+1];
   for (int i = 0; i <= nvariable; i++) vbuf[i] = nullptr;
 
-  int n = strlen(id) + 1;
-  id_variable[nvariable] = new char[n];
-  strcpy(id_variable[nvariable],id);
+  id_variable[nvariable] = utils::strdup(id);
   nvariable++;
   return nvariable-1;
 }
@@ -1651,9 +1636,7 @@ int DumpCustom::add_custom(const char *id, int flag)
   flag_custom = (int *)
     memory->srealloc(flag_custom,(ncustom+1)*sizeof(int),"dump:flag_custom");
 
-  int n = strlen(id) + 1;
-  id_custom[ncustom] = new char[n];
-  strcpy(id_custom[ncustom],id);
+  id_custom[ncustom] = utils::strdup(id);
   flag_custom[ncustom] = flag;
 
   ncustom++;
@@ -1672,9 +1655,7 @@ int DumpCustom::modify_param(int narg, char **arg)
       if (iregion == -1)
         error->all(FLERR,"Dump_modify region ID does not exist");
       delete [] idregion;
-      int n = strlen(arg[1]) + 1;
-      idregion = new char[n];
-      strcpy(idregion,arg[1]);
+      idregion = utils::strdup(arg[1]);
     }
     return 2;
   }
@@ -1695,11 +1676,9 @@ int DumpCustom::modify_param(int narg, char **arg)
 
     if (strcmp(arg[1],"int") == 0) {
       delete [] format_int_user;
-      int n = strlen(arg[2]) + 1;
-      format_int_user = new char[n];
-      strcpy(format_int_user,arg[2]);
+      format_int_user = utils::strdup(arg[2]);
       delete [] format_bigint_user;
-      n = strlen(format_int_user) + 8;
+      int n = strlen(format_int_user) + 8;
       format_bigint_user = new char[n];
       // replace "d" in format_int_user with bigint format specifier
       // use of &str[1] removes leading '%' from BIGINT_FORMAT string
@@ -1715,18 +1694,14 @@ int DumpCustom::modify_param(int narg, char **arg)
 
     } else if (strcmp(arg[1],"float") == 0) {
       delete [] format_float_user;
-      int n = strlen(arg[2]) + 1;
-      format_float_user = new char[n];
-      strcpy(format_float_user,arg[2]);
+      format_float_user = utils::strdup(arg[2]);
 
     } else {
       int i = utils::inumeric(FLERR,arg[1],false,lmp) - 1;
       if (i < 0 || i >= nfield)
         error->all(FLERR,"Illegal dump_modify command");
       if (format_column_user[i]) delete [] format_column_user[i];
-      int n = strlen(arg[2]) + 1;
-      format_column_user[i] = new char[n];
-      strcpy(format_column_user[i],arg[2]);
+      format_column_user[i] = utils::strdup(arg[2]);
     }
     return 3;
   }
@@ -1739,9 +1714,7 @@ int DumpCustom::modify_param(int narg, char **arg)
     delete [] typenames;
     typenames = new char*[ntypes+1];
     for (int itype = 1; itype <= ntypes; itype++) {
-      int n = strlen(arg[itype]) + 1;
-      typenames[itype] = new char[n];
-      strcpy(typenames[itype],arg[itype]);
+      typenames[itype] = utils::strdup(arg[itype]);
     }
     return ntypes+1;
   }
@@ -2007,8 +1980,7 @@ int DumpCustom::modify_param(int narg, char **arg)
       memory->grow(thresh_first,(nthreshlast+1),"dump:thresh_first");
 
       std::string threshid = fmt::format("{}{}_DUMP_STORE",id,nthreshlast);
-      thresh_fixID[nthreshlast] = new char[threshid.size()+1];
-      strcpy(thresh_fixID[nthreshlast],threshid.c_str());
+      thresh_fixID[nthreshlast] = utils::strdup(threshid);
       modify->add_fix(fmt::format("{} {} STORE peratom 1 1",threshid,
                                   group->names[igroup]));
       thresh_fix[nthreshlast] = (FixStore *) modify->fix[modify->nfix-1];
diff --git a/src/dump_image.cpp b/src/dump_image.cpp
index 9fc05aaf71..69ebad9c52 100644
--- a/src/dump_image.cpp
+++ b/src/dump_image.cpp
@@ -31,6 +31,7 @@
 #include "memory.h"
 #include "modify.h"
 #include "molecule.h"
+#include "tokenizer.h"
 #include "variable.h"
 
 #include <cmath>
@@ -1207,32 +1208,19 @@ int DumpImage::modify_param(int narg, char **arg)
     int nlo,nhi;
     utils::bounds(FLERR,arg[1],1,atom->ntypes,nlo,nhi,error);
 
-    // ptrs = list of ncount colornames separated by '/'
+    // get list of colors
+    auto colors = Tokenizer(arg[2],"/").as_vector();
+    const int ncolors = colors.size();
 
-    int ncount = 1;
-    char *nextptr;
-    char *ptr = arg[2];
-    while ((nextptr = strchr(ptr,'/'))) {
-      ptr = nextptr + 1;
-      ncount++;
-    }
-    char **ptrs = new char*[ncount+1];
-    ncount = 0;
-    ptrs[ncount++] = strtok(arg[2],"/");
-    while ((ptrs[ncount++] = strtok(nullptr,"/")));
-    ncount--;
-
-    // assign each of ncount colors in round-robin fashion to types
+    // assign colors in round-robin fashion to types
 
     int m = 0;
     for (int i = nlo; i <= nhi; i++) {
-      colortype[i] = image->color2rgb(ptrs[m%ncount]);
+      colortype[i] = image->color2rgb(colors[m%ncolors].c_str());
       if (colortype[i] == nullptr)
         error->all(FLERR,"Invalid color in dump_modify command");
       m++;
     }
-
-    delete [] ptrs;
     return 3;
   }
 
diff --git a/src/dump_local.cpp b/src/dump_local.cpp
index 58a047cf97..53a82b496f 100644
--- a/src/dump_local.cpp
+++ b/src/dump_local.cpp
@@ -26,8 +26,6 @@
 
 using namespace LAMMPS_NS;
 
-enum{INT,DOUBLE};
-
 #define ONEFIELD 32
 #define DELTA 1048576
 
@@ -93,8 +91,8 @@ DumpLocal::DumpLocal(LAMMPS *lmp, int narg, char **arg) :
   format_default[0] = '\0';
 
   for (int i = 0; i < size_one; i++) {
-    if (vtype[i] == INT) strcat(format_default,"%d ");
-    else if (vtype[i] == DOUBLE) strcat(format_default,"%g ");
+    if (vtype[i] == Dump::INT) strcat(format_default,"%d ");
+    else if (vtype[i] == Dump::DOUBLE) strcat(format_default,"%g ");
     vformat[i] = nullptr;
   }
 
@@ -103,21 +101,16 @@ DumpLocal::DumpLocal(LAMMPS *lmp, int narg, char **arg) :
 
   // setup column string
 
-  int n = 0;
-  for (int iarg = 0; iarg < nfield; iarg++) n += strlen(earg[iarg]) + 2;
-  columns = new char[n];
-  columns[0] = '\0';
+  std::string cols;
   for (int iarg = 0; iarg < nfield; iarg++) {
-    strcat(columns,earg[iarg]);
-    strcat(columns," ");
+    cols += earg[iarg];
+    cols += " ";
   }
+  columns = utils::strdup(cols);
 
   // setup default label string
 
-  char *str = (char *) "ENTRIES";
-  n = strlen(str) + 1;
-  label = new char[n];
-  strcpy(label,str);
+  label = utils::strdup("ENTRIES");
 
   // if wildcard expansion occurred, free earg memory from exapnd_args()
 
@@ -164,41 +157,30 @@ void DumpLocal::init_style()
   // format = copy of default or user-specified line format
 
   delete [] format;
-  char *str;
-  if (format_line_user) str = format_line_user;
-  else str = format_default;
-
-  int n = strlen(str) + 1;
-  format = new char[n];
-  strcpy(format,str);
+  if (format_line_user) format = utils::strdup(format_line_user);
+  else format = utils::strdup(format_default);
 
   // tokenize the format string and add space at end of each format element
   // if user-specified int/float format exists, use it instead
   // if user-specified column format exists, use it instead
   // lo priority = line, medium priority = int/float, hi priority = column
 
-  char *ptr;
-  for (int i = 0; i < size_one; i++) {
-    if (i == 0) ptr = strtok(format," \0");
-    else ptr = strtok(nullptr," \0");
-    if (ptr == nullptr) error->all(FLERR,"Dump_modify format line is too short");
+  auto words = utils::split_words(format);
+  if ((int) words.size() <  size_one)
+    error->all(FLERR,"Dump_modify format line is too short");
+
+  int i=0;
+  for (auto word : words) {
     delete [] vformat[i];
 
-    if (format_column_user[i]) {
-      vformat[i] = new char[strlen(format_column_user[i]) + 2];
-      strcpy(vformat[i],format_column_user[i]);
-    } else if (vtype[i] == INT && format_int_user) {
-      vformat[i] = new char[strlen(format_int_user) + 2];
-      strcpy(vformat[i],format_int_user);
-    } else if (vtype[i] == DOUBLE && format_float_user) {
-      vformat[i] = new char[strlen(format_float_user) + 2];
-      strcpy(vformat[i],format_float_user);
-    } else {
-      vformat[i] = new char[strlen(ptr) + 2];
-      strcpy(vformat[i],ptr);
-    }
-
-    vformat[i] = strcat(vformat[i]," ");
+    if (format_column_user[i])
+      vformat[i] = utils::strdup(std::string(format_column_user[i]) + " ");
+    else if (vtype[i] == Dump::INT && format_int_user)
+      vformat[i] = utils::strdup(std::string(format_int_user) + " ");
+    else if (vtype[i] == Dump::DOUBLE && format_float_user)
+      vformat[i] = utils::strdup(std::string(format_float_user) + " ");
+    else vformat[i] = utils::strdup(word + " ");
+    ++i;
   }
 
   // setup boundary string
@@ -241,9 +223,7 @@ int DumpLocal::modify_param(int narg, char **arg)
   if (strcmp(arg[0],"label") == 0) {
     if (narg < 2) error->all(FLERR,"Illegal dump_modify command");
     delete [] label;
-    int n = strlen(arg[1]) + 1;
-    label = new char[n];
-    strcpy(label,arg[1]);
+    label = utils::strdup(arg[1]);
     return 2;
   }
   return 0;
@@ -353,7 +333,7 @@ int DumpLocal::convert_string(int n, double *mybuf)
     }
 
     for (j = 0; j < size_one; j++) {
-      if (vtype[j] == INT)
+      if (vtype[j] == Dump::INT)
         offset += sprintf(&sbuf[offset],vformat[j],static_cast<int> (mybuf[m]));
       else
         offset += sprintf(&sbuf[offset],vformat[j],mybuf[m]);
@@ -388,7 +368,7 @@ void DumpLocal::write_lines(int n, double *mybuf)
   int m = 0;
   for (i = 0; i < n; i++) {
     for (j = 0; j < size_one; j++) {
-      if (vtype[j] == INT) fprintf(fp,vformat[j],static_cast<int> (mybuf[m]));
+      if (vtype[j] == Dump::INT) fprintf(fp,vformat[j],static_cast<int> (mybuf[m]));
       else fprintf(fp,vformat[j],mybuf[m]);
       m++;
     }
@@ -408,13 +388,13 @@ void DumpLocal::parse_fields(int narg, char **arg)
 
     if (strcmp(arg[iarg],"index") == 0) {
       pack_choice[iarg] = &DumpLocal::pack_index;
-      vtype[iarg] = INT;
+      vtype[iarg] = Dump::INT;
 
     } else {
       int n;
       ArgInfo argi(arg[iarg],ArgInfo::COMPUTE|ArgInfo::FIX);
       computefixflag = 1;
-      vtype[iarg] = DOUBLE;
+      vtype[iarg] = Dump::DOUBLE;
       argindex[iarg] = argi.get_index1();
 
       switch (argi.get_type()) {
@@ -492,9 +472,7 @@ int DumpLocal::add_compute(const char *id)
   delete [] compute;
   compute = new Compute*[ncompute+1];
 
-  int n = strlen(id) + 1;
-  id_compute[ncompute] = new char[n];
-  strcpy(id_compute[ncompute],id);
+  id_compute[ncompute] = utils::strdup(id);
   ncompute++;
   return ncompute-1;
 }
@@ -517,9 +495,7 @@ int DumpLocal::add_fix(const char *id)
   delete [] fix;
   fix = new Fix*[nfix+1];
 
-  int n = strlen(id) + 1;
-  id_fix[nfix] = new char[n];
-  strcpy(id_fix[nfix],id);
+  id_fix[nfix] = utils::strdup(id);
   nfix++;
   return nfix-1;
 }
diff --git a/src/dump_xyz.cpp b/src/dump_xyz.cpp
index 108ea6f4d6..5f478a2443 100644
--- a/src/dump_xyz.cpp
+++ b/src/dump_xyz.cpp
@@ -40,10 +40,7 @@ DumpXYZ::DumpXYZ(LAMMPS *lmp, int narg, char **arg) : Dump(lmp, narg, arg),
 
   if (format_default) delete [] format_default;
 
-  char *str = (char *) "%s %g %g %g";
-  int n = strlen(str) + 1;
-  format_default = new char[n];
-  strcpy(format_default,str);
+  format_default = utils::strdup("%s %g %g %g");
 
   ntypes = atom->ntypes;
   typenames = nullptr;
@@ -71,14 +68,11 @@ void DumpXYZ::init_style()
   // format = copy of default or user-specified line format
 
   delete [] format;
-  char *str;
-  if (format_line_user) str = format_line_user;
-  else str = format_default;
 
-  int n = strlen(str) + 2;
-  format = new char[n];
-  strcpy(format,str);
-  strcat(format,"\n");
+  if (format_line_user)
+    format = utils::strdup(fmt::format("{}\n", format_line_user));
+  else
+    format = utils::strdup(fmt::format("{}\n", format_default));
 
   // initialize typenames array to be backward compatible by default
   // a 32-bit int can be maximally 10 digits plus sign
@@ -119,9 +113,7 @@ int DumpXYZ::modify_param(int narg, char **arg)
 
     typenames = new char*[ntypes+1];
     for (int itype = 1; itype <= ntypes; itype++) {
-      int n = strlen(arg[itype]) + 1;
-      typenames[itype] = new char[n];
-      strcpy(typenames[itype],arg[itype]);
+      typenames[itype] = utils::strdup(arg[itype]);
     }
 
     return ntypes+1;
diff --git a/src/error.cpp b/src/error.cpp
index 1ce9a0f3fe..0cbfa4c4a1 100644
--- a/src/error.cpp
+++ b/src/error.cpp
@@ -52,8 +52,11 @@ Error::Error(LAMMPS *lmp) : Pointers(lmp) {
 void Error::universe_all(const std::string &file, int line, const std::string &str)
 {
   MPI_Barrier(universe->uworld);
-  std::string mesg = fmt::format("ERROR: {} ({}:{})\n",
-                                 str,truncpath(file),line);
+  std::string mesg = "ERROR: " + str;
+  try {
+    mesg += fmt::format(" ({}:{})\n",truncpath(file),line);
+  } catch (fmt::format_error &e) {
+  }
   if (universe->me == 0) {
     if (universe->uscreen)  fputs(mesg.c_str(),universe->uscreen);
     if (universe->ulogfile) fputs(mesg.c_str(),universe->ulogfile);
@@ -135,9 +138,14 @@ void Error::all(const std::string &file, int line, const std::string &str)
   MPI_Comm_rank(world,&me);
 
   if (me == 0) {
+    std::string mesg = "ERROR: " + str;
     if (input && input->line) lastcmd = input->line;
-    utils::logmesg(lmp,fmt::format("ERROR: {} ({}:{})\nLast command: {}\n",
-                                   str,truncpath(file),line,lastcmd));
+    try {
+      mesg += fmt::format(" ({}:{})\nLast command: {}\n",
+                          truncpath(file),line,lastcmd);
+    } catch (fmt::format_error &e) {
+    }
+    utils::logmesg(lmp,mesg);
   }
 
 #ifdef LAMMPS_EXCEPTIONS
diff --git a/src/finish.cpp b/src/finish.cpp
index 810155f1b0..28596e3a72 100644
--- a/src/finish.cpp
+++ b/src/finish.cpp
@@ -401,7 +401,7 @@ void Finish::end(int flag)
   }
 #endif
 
-  if (lmp->kokkos && lmp->kokkos->ngpus > 0)
+  if ((comm->me == 0) && lmp->kokkos && (lmp->kokkos->ngpus > 0))
     if (const char* env_clb = getenv("CUDA_LAUNCH_BLOCKING"))
       if (!(strcmp(env_clb,"1") == 0)) {
         error->warning(FLERR,"Timing breakdown may not be accurate "
diff --git a/src/fix.cpp b/src/fix.cpp
index 8cf13f6f1d..32a76cc125 100644
--- a/src/fix.cpp
+++ b/src/fix.cpp
@@ -42,21 +42,15 @@ Fix::Fix(LAMMPS *lmp, int /*narg*/, char **arg) :
   // fix ID, group, and style
   // ID must be all alphanumeric chars or underscores
 
-  int n = strlen(arg[0]) + 1;
-  id = new char[n];
-  strcpy(id,arg[0]);
-
-  for (int i = 0; i < n-1; i++)
-    if (!isalnum(id[i]) && id[i] != '_')
-      error->all(FLERR,"Fix ID must be alphanumeric or underscore characters");
+  id = utils::strdup(arg[0]);
+  if (!utils::is_id(id))
+    error->all(FLERR,"Fix ID must be alphanumeric or underscore characters");
 
   igroup = group->find(arg[1]);
   if (igroup == -1) error->all(FLERR,"Could not find fix group ID");
   groupbit = group->bitmask[igroup];
 
-  n = strlen(arg[2]) + 1;
-  style = new char[n];
-  strcpy(style,arg[2]);
+  style = utils::strdup(arg[2]);
 
   restart_global = restart_peratom = restart_file = 0;
   force_reneighbor = 0;
@@ -180,6 +174,12 @@ void Fix::modify_params(int narg, char **arg)
   }
 }
 
+void::Fix::set_molecule(int, tagint, int, double *, double *, double *)
+{
+  error->all(FLERR,fmt::format("Molecule update not implemented for "
+                               "fix {}", style));
+}
+
 /* ----------------------------------------------------------------------
    setup for peratom energy and global/peratom virial computation
    see integrate::ev_set() for values of eflag (0-3) and vflag (0-6)
diff --git a/src/fix.h b/src/fix.h
index 7092b56c8f..31add74ee4 100644
--- a/src/fix.h
+++ b/src/fix.h
@@ -155,7 +155,7 @@ class Fix : protected Pointers {
   virtual void copy_arrays(int, int, int) {}
   virtual void set_arrays(int) {}
   virtual void update_arrays(int, int) {}
-  virtual void set_molecule(int, tagint, int, double *, double *, double *) {}
+  virtual void set_molecule(int, tagint, int, double *, double *, double *);
   virtual void clear_bonus() {}
 
   virtual int pack_border(int, int *, double *) {return 0;}
diff --git a/src/fix_adapt.cpp b/src/fix_adapt.cpp
index c09b6481f6..51fdb16d5d 100644
--- a/src/fix_adapt.cpp
+++ b/src/fix_adapt.cpp
@@ -462,7 +462,7 @@ void FixAdapt::init()
     fix_chg = (FixStore *) modify->fix[ifix];
   }
 
-  if (strstr(update->integrate_style,"respa"))
+  if (utils::strmatch(update->integrate_style,"^respa"))
     nlevels_respa = ((Respa *) update->integrate)->nlevels;
 }
 
diff --git a/src/fix_addforce.cpp b/src/fix_addforce.cpp
index a06544e268..a9f6248995 100644
--- a/src/fix_addforce.cpp
+++ b/src/fix_addforce.cpp
@@ -83,7 +83,7 @@ FixAddForce::FixAddForce(LAMMPS *lmp, int narg, char **arg) :
   while (iarg < narg) {
     if (strcmp(arg[iarg],"every") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix addforce command");
-      nevery = atoi(arg[iarg+1]);
+      nevery = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       if (nevery <= 0) error->all(FLERR,"Illegal fix addforce command");
       iarg += 2;
     } else if (strcmp(arg[iarg],"region") == 0) {
@@ -193,7 +193,7 @@ void FixAddForce::init()
       update->whichflag == 2 && estyle == NONE)
     error->all(FLERR,"Must use variable energy with fix addforce");
 
-  if (strstr(update->integrate_style,"respa")) {
+  if (utils::strmatch(update->integrate_style,"^respa")) {
     ilevel_respa = ((Respa *) update->integrate)->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
@@ -203,7 +203,7 @@ void FixAddForce::init()
 
 void FixAddForce::setup(int vflag)
 {
-  if (strstr(update->integrate_style,"verlet"))
+  if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
     ((Respa *) update->integrate)->copy_flevel_f(ilevel_respa);
diff --git a/src/fix_ave_chunk.cpp b/src/fix_ave_chunk.cpp
index d13d46fc20..b0a99d332a 100644
--- a/src/fix_ave_chunk.cpp
+++ b/src/fix_ave_chunk.cpp
@@ -15,6 +15,7 @@
 
 #include "arg_info.h"
 #include "atom.h"
+#include "comm.h"
 #include "compute.h"
 #include "compute_chunk_atom.h"
 #include "domain.h"
@@ -52,19 +53,17 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) :
 {
   if (narg < 7) error->all(FLERR,"Illegal fix ave/chunk command");
 
-  MPI_Comm_rank(world,&me);
-
   nevery = utils::inumeric(FLERR,arg[3],false,lmp);
   nrepeat = utils::inumeric(FLERR,arg[4],false,lmp);
   nfreq = utils::inumeric(FLERR,arg[5],false,lmp);
 
-  int n = strlen(arg[6]) + 1;
-  idchunk = new char[n];
-  strcpy(idchunk,arg[6]);
+  idchunk = utils::strdup(arg[6]);
 
   global_freq = nfreq;
   no_change_box = 1;
 
+  char * group = arg[1];
+
   // expand args if any have wildcard character "*"
 
   int expand = 0;
@@ -189,9 +188,7 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) :
       if (iarg+2 > narg)
         error->all(FLERR,"Illegal fix ave/chunk command");
       biasflag = 1;
-      int n = strlen(arg[iarg+1]) + 1;
-      id_bias = new char[n];
-      strcpy(id_bias,arg[iarg+1]);
+      id_bias = utils::strdup(arg[iarg+1]);
       iarg += 2;
     } else if (strcmp(arg[iarg],"adof") == 0) {
       if (iarg+2 > narg)
@@ -206,7 +203,7 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) :
 
     } else if (strcmp(arg[iarg],"file") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/chunk command");
-      if (me == 0) {
+      if (comm->me == 0) {
         fp = fopen(arg[iarg+1],"w");
         if (fp == nullptr)
           error->one(FLERR,fmt::format("Cannot open fix ave/chunk file {}: {}",
@@ -219,31 +216,23 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) :
     } else if (strcmp(arg[iarg],"format") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/chunk command");
       delete [] format_user;
-      int n = strlen(arg[iarg+1]) + 2;
-      format_user = new char[n];
-      sprintf(format_user," %s",arg[iarg+1]);
+      format_user = utils::strdup(arg[iarg+1]);
       format = format_user;
       iarg += 2;
     } else if (strcmp(arg[iarg],"title1") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/chunk command");
       delete [] title1;
-      int n = strlen(arg[iarg+1]) + 1;
-      title1 = new char[n];
-      strcpy(title1,arg[iarg+1]);
+      title1 = utils::strdup(arg[iarg+1]);
       iarg += 2;
     } else if (strcmp(arg[iarg],"title2") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/chunk command");
       delete [] title2;
-      int n = strlen(arg[iarg+1]) + 1;
-      title2 = new char[n];
-      strcpy(title2,arg[iarg+1]);
+      title2 = utils::strdup(arg[iarg+1]);
       iarg += 2;
     } else if (strcmp(arg[iarg],"title3") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/chunk command");
       delete [] title3;
-      int n = strlen(arg[iarg+1]) + 1;
-      title3 = new char[n];
-      strcpy(title3,arg[iarg+1]);
+      title3 = utils::strdup(arg[iarg+1]);
       iarg += 2;
     } else error->all(FLERR,"Illegal fix ave/chunk command");
   }
@@ -328,11 +317,11 @@ FixAveChunk::FixAveChunk(LAMMPS *lmp, int narg, char **arg) :
 
   // print file comment lines
 
-  if (fp && me == 0) {
+  if (fp && comm->me == 0) {
     clearerr(fp);
     if (title1) fprintf(fp,"%s\n",title1);
     else fprintf(fp,"# Chunk-averaged data for fix %s and group %s\n",
-                 id,arg[1]);
+                 id, group);
     if (title2) fprintf(fp,"%s\n",title2);
     else fprintf(fp,"# Timestep Number-of-chunks Total-count\n");
     if (title3) fprintf(fp,"%s\n",title3);
@@ -423,7 +412,7 @@ FixAveChunk::~FixAveChunk()
   delete [] ids;
   delete [] value2index;
 
-  if (fp && me == 0) fclose(fp);
+  if (fp && comm->me == 0) fclose(fp);
 
   memory->destroy(varatom);
   memory->destroy(count_one);
@@ -880,7 +869,7 @@ void FixAveChunk::end_of_step()
       if (count_sum[m] > 0.0)
         for (j = 0; j < nvalues; j++) {
           if (which[j] == ArgInfo::TEMPERATURE) {
-            values_sum[m][j] *= mvv2e / ((cdof + adof*count_sum[m]) * boltz);
+            values_sum[m][j] *= mvv2e/((repeat*cdof + adof*count_sum[m])*boltz);
           } else if (which[j] == ArgInfo::DENSITY_NUMBER) {
             if (volflag == SCALAR) values_sum[m][j] /= chunk_volume_scalar;
             else values_sum[m][j] /= chunk_volume_vec[m];
@@ -949,7 +938,7 @@ void FixAveChunk::end_of_step()
 
   // output result to file
 
-  if (fp && me == 0) {
+  if (fp && comm->me == 0) {
     clearerr(fp);
     if (overwrite) fseek(fp,filepos,SEEK_SET);
     double count = 0.0;
diff --git a/src/fix_ave_chunk.h b/src/fix_ave_chunk.h
index dac5761ae8..debab13165 100644
--- a/src/fix_ave_chunk.h
+++ b/src/fix_ave_chunk.h
@@ -36,7 +36,7 @@ class FixAveChunk : public Fix {
   double memory_usage();
 
  private:
-  int me,nvalues;
+  int nvalues;
   int nrepeat,nfreq,irepeat;
   int normflag,scaleflag,overwrite,biasflag,colextra;
   bigint nvalid,nvalid_last;
diff --git a/src/fix_ave_correlate.cpp b/src/fix_ave_correlate.cpp
index efd06a182a..81ca94cdc8 100644
--- a/src/fix_ave_correlate.cpp
+++ b/src/fix_ave_correlate.cpp
@@ -139,23 +139,17 @@ FixAveCorrelate::FixAveCorrelate(LAMMPS * lmp, int narg, char **arg):
     } else if (strcmp(arg[iarg],"title1") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/correlate command");
       delete [] title1;
-      int n = strlen(arg[iarg+1]) + 1;
-      title1 = new char[n];
-      strcpy(title1,arg[iarg+1]);
+      title1 = utils::strdup(arg[iarg+1]);
       iarg += 2;
     } else if (strcmp(arg[iarg],"title2") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/correlate command");
       delete [] title2;
-      int n = strlen(arg[iarg+1]) + 1;
-      title2 = new char[n];
-      strcpy(title2,arg[iarg+1]);
+      title2 = utils::strdup(arg[iarg+1]);
       iarg += 2;
     } else if (strcmp(arg[iarg],"title3") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/correlate command");
       delete [] title3;
-      int n = strlen(arg[iarg+1]) + 1;
-      title3 = new char[n];
-      strcpy(title3,arg[iarg+1]);
+      title3 = utils::strdup(arg[iarg+1]);
       iarg += 2;
     } else error->all(FLERR,"Illegal fix ave/correlate command");
   }
diff --git a/src/fix_ave_histo.cpp b/src/fix_ave_histo.cpp
index 0d82fd6b04..0f6943ac31 100644
--- a/src/fix_ave_histo.cpp
+++ b/src/fix_ave_histo.cpp
@@ -993,23 +993,17 @@ void FixAveHisto::options(int iarg, int narg, char **arg)
     } else if (strcmp(arg[iarg],"title1") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/histo command");
       delete [] title1;
-      int n = strlen(arg[iarg+1]) + 1;
-      title1 = new char[n];
-      strcpy(title1,arg[iarg+1]);
+      title1 = utils::strdup(arg[iarg+1]);
       iarg += 2;
     } else if (strcmp(arg[iarg],"title2") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/histo command");
       delete [] title2;
-      int n = strlen(arg[iarg+1]) + 1;
-      title2 = new char[n];
-      strcpy(title2,arg[iarg+1]);
+      title2 = utils::strdup(arg[iarg+1]);
       iarg += 2;
     } else if (strcmp(arg[iarg],"title3") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/histo command");
       delete [] title3;
-      int n = strlen(arg[iarg+1]) + 1;
-      title3 = new char[n];
-      strcpy(title3,arg[iarg+1]);
+      title3 = utils::strdup(arg[iarg+1]);
       iarg += 2;
     } else error->all(FLERR,"Illegal fix ave/histo command");
   }
diff --git a/src/fix_ave_histo_weight.cpp b/src/fix_ave_histo_weight.cpp
index ae83d80845..27412cf9ef 100644
--- a/src/fix_ave_histo_weight.cpp
+++ b/src/fix_ave_histo_weight.cpp
@@ -51,7 +51,7 @@ FixAveHistoWeight::FixAveHistoWeight(LAMMPS *lmp, int narg, char **arg) :
 
   // check that length of 2 values is the same
 
-  int size[2];
+  int size[2] = {0,0};
 
   for (int i = 0; i < nvalues; i++) {
     if (which[i] == ArgInfo::X || which[i] == ArgInfo::V || which[i] == ArgInfo::F) {
diff --git a/src/fix_ave_time.cpp b/src/fix_ave_time.cpp
index e51c86a5e1..7ecb88ddab 100644
--- a/src/fix_ave_time.cpp
+++ b/src/fix_ave_time.cpp
@@ -1067,31 +1067,23 @@ void FixAveTime::options(int iarg, int narg, char **arg)
     } else if (strcmp(arg[iarg],"format") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/time command");
       delete [] format_user;
-      int n = strlen(arg[iarg+1]) + 2;
-      format_user = new char[n];
-      sprintf(format_user," %s",arg[iarg+1]);
+      format_user = utils::strdup(arg[iarg+1]);
       format = format_user;
       iarg += 2;
     } else if (strcmp(arg[iarg],"title1") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/spatial command");
       delete [] title1;
-      int n = strlen(arg[iarg+1]) + 1;
-      title1 = new char[n];
-      strcpy(title1,arg[iarg+1]);
+      title1 = utils::strdup(arg[iarg+1]);
       iarg += 2;
     } else if (strcmp(arg[iarg],"title2") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/spatial command");
       delete [] title2;
-      int n = strlen(arg[iarg+1]) + 1;
-      title2 = new char[n];
-      strcpy(title2,arg[iarg+1]);
+      title2 = utils::strdup(arg[iarg+1]);
       iarg += 2;
     } else if (strcmp(arg[iarg],"title3") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal fix ave/spatial command");
       delete [] title3;
-      int n = strlen(arg[iarg+1]) + 1;
-      title3 = new char[n];
-      strcpy(title3,arg[iarg+1]);
+      title3 = utils::strdup(arg[iarg+1]);
       iarg += 2;
     } else error->all(FLERR,"Illegal fix ave/time command");
   }
diff --git a/src/fix_aveforce.cpp b/src/fix_aveforce.cpp
index 5ce50aafea..867643499a 100644
--- a/src/fix_aveforce.cpp
+++ b/src/fix_aveforce.cpp
@@ -155,7 +155,7 @@ void FixAveForce::init()
   if (xstyle == EQUAL || ystyle == EQUAL || zstyle == EQUAL) varflag = EQUAL;
   else varflag = CONSTANT;
 
-  if (strstr(update->integrate_style,"respa")) {
+  if (utils::strmatch(update->integrate_style,"^respa")) {
     nlevels_respa = ((Respa *) update->integrate)->nlevels;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,nlevels_respa-1);
     else ilevel_respa = nlevels_respa-1;
@@ -166,7 +166,7 @@ void FixAveForce::init()
 
 void FixAveForce::setup(int vflag)
 {
-  if (strstr(update->integrate_style,"verlet"))
+  if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else
     for (int ilevel = 0; ilevel < nlevels_respa; ilevel++) {
diff --git a/src/fix_box_relax.cpp b/src/fix_box_relax.cpp
index ef3032fe0c..76bd8f05c2 100644
--- a/src/fix_box_relax.cpp
+++ b/src/fix_box_relax.cpp
@@ -16,20 +16,20 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_box_relax.h"
-#include <cmath>
-#include <cstring>
 
 #include "atom.h"
-#include "domain.h"
-#include "update.h"
 #include "comm.h"
+#include "compute.h"
+#include "domain.h"
+#include "error.h"
 #include "force.h"
 #include "kspace.h"
-#include "modify.h"
-#include "compute.h"
-#include "error.h"
 #include "math_extra.h"
+#include "modify.h"
+#include "update.h"
 
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -319,24 +319,17 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
   // compute group = all since pressure is always global (group all)
   //   and thus its KE/temperature contribution should use group all
 
-  std::string tcmd = id + std::string("_temp");
-  id_temp = new char[tcmd.size()+1];
-  strcpy(id_temp,tcmd.c_str());
-
-  tcmd += " all temp";
-  modify->add_compute(tcmd);
+  id_temp = utils::strdup(std::string(id) + "_temp");
+  modify->add_compute(fmt::format("{} all temp",id_temp));
   tflag = 1;
 
   // create a new compute pressure style (virial only)
   // id = fix-ID + press, compute group = all
   // pass id_temp as 4th arg to pressure constructor
 
-  std::string pcmd = id + std::string("_press");
-  id_press = new char[pcmd.size()+1];
-  strcpy(id_press,pcmd.c_str());
-
-  pcmd += " all pressure " + std::string(id_temp) + " virial";
-  modify->add_compute(pcmd);
+  id_press = utils::strdup(std::string(id) + "_press");
+  modify->add_compute(fmt::format("{} all pressure {} virial",
+                                  id_press, id_temp));
   pflag = 1;
 
   dimension = domain->dimension;
@@ -761,9 +754,7 @@ int FixBoxRelax::modify_param(int narg, char **arg)
       tflag = 0;
     }
     delete [] id_temp;
-    int n = strlen(arg[1]) + 1;
-    id_temp = new char[n];
-    strcpy(id_temp,arg[1]);
+    id_temp = utils::strdup(arg[1]);
 
     int icompute = modify->find_compute(arg[1]);
     if (icompute < 0)
@@ -792,9 +783,7 @@ int FixBoxRelax::modify_param(int narg, char **arg)
       pflag = 0;
     }
     delete [] id_press;
-    int n = strlen(arg[1]) + 1;
-    id_press = new char[n];
-    strcpy(id_press,arg[1]);
+    id_press = utils::strdup(arg[1]);
 
     int icompute = modify->find_compute(arg[1]);
     if (icompute < 0) error->all(FLERR,"Could not find fix_modify pressure ID");
diff --git a/src/fix_controller.cpp b/src/fix_controller.cpp
index 0e2530de41..21d1ccf751 100644
--- a/src/fix_controller.cpp
+++ b/src/fix_controller.cpp
@@ -67,9 +67,7 @@ FixController::FixController(LAMMPS *lmp, int narg, char **arg) :
 
   // control variable arg
 
-  int n = strlen(arg[iarg]) + 1;
-  cvID = new char[n];
-  strcpy(cvID,arg[iarg]);
+  cvID = utils::strdup(arg[iarg]);
 
   // error check
 
diff --git a/src/fix_deform.cpp b/src/fix_deform.cpp
index 4aec94fc32..b3e5722ee1 100644
--- a/src/fix_deform.cpp
+++ b/src/fix_deform.cpp
@@ -126,12 +126,8 @@ rfix(nullptr), irregular(nullptr), set(nullptr)
           error->all(FLERR,"Illegal fix deform command");
         delete [] set[index].hstr;
         delete [] set[index].hratestr;
-        int n = strlen(&arg[iarg+2][2]) + 1;
-        set[index].hstr = new char[n];
-        strcpy(set[index].hstr,&arg[iarg+2][2]);
-        n = strlen(&arg[iarg+3][2]) + 1;
-        set[index].hratestr = new char[n];
-        strcpy(set[index].hratestr,&arg[iarg+3][2]);
+        set[index].hstr = utils::strdup(&arg[iarg+2][2]);
+        set[index].hratestr = utils::strdup(&arg[iarg+3][2]);
         iarg += 4;
       } else error->all(FLERR,"Illegal fix deform command");
 
@@ -188,12 +184,8 @@ rfix(nullptr), irregular(nullptr), set(nullptr)
           error->all(FLERR,"Illegal fix deform command");
         delete [] set[index].hstr;
         delete [] set[index].hratestr;
-        int n = strlen(&arg[iarg+2][2]) + 1;
-        set[index].hstr = new char[n];
-        strcpy(set[index].hstr,&arg[iarg+2][2]);
-        n = strlen(&arg[iarg+3][2]) + 1;
-        set[index].hratestr = new char[n];
-        strcpy(set[index].hratestr,&arg[iarg+3][2]);
+        set[index].hstr = utils::strdup(&arg[iarg+2][2]);
+        set[index].hratestr = utils::strdup(&arg[iarg+3][2]);
         iarg += 4;
       } else error->all(FLERR,"Illegal fix deform command");
 
diff --git a/src/fix_drag.cpp b/src/fix_drag.cpp
index 40b8af7f9a..03209ce729 100644
--- a/src/fix_drag.cpp
+++ b/src/fix_drag.cpp
@@ -69,7 +69,7 @@ int FixDrag::setmask()
 
 void FixDrag::init()
 {
-  if (strstr(update->integrate_style,"respa")) {
+  if (utils::strmatch(update->integrate_style,"^respa")) {
     ilevel_respa = ((Respa *) update->integrate)->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
@@ -79,7 +79,7 @@ void FixDrag::init()
 
 void FixDrag::setup(int vflag)
 {
-  if (strstr(update->integrate_style,"verlet"))
+  if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
     ((Respa *) update->integrate)->copy_flevel_f(ilevel_respa);
diff --git a/src/fix_dt_reset.cpp b/src/fix_dt_reset.cpp
index 336911e8c7..34cecc45de 100644
--- a/src/fix_dt_reset.cpp
+++ b/src/fix_dt_reset.cpp
@@ -112,7 +112,7 @@ void FixDtReset::init()
   // set rRESPA flag
 
   respaflag = 0;
-  if (strstr(update->integrate_style,"respa")) respaflag = 1;
+  if (utils::strmatch(update->integrate_style,"^respa")) respaflag = 1;
 
   // check for DCD or XTC dumps
 
diff --git a/src/fix_enforce2d.cpp b/src/fix_enforce2d.cpp
index c1b8285a4b..1284a9b78c 100644
--- a/src/fix_enforce2d.cpp
+++ b/src/fix_enforce2d.cpp
@@ -90,7 +90,7 @@ void FixEnforce2D::init()
 
 void FixEnforce2D::setup(int vflag)
 {
-  if (strstr(update->integrate_style,"verlet"))
+  if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
     int nlevels_respa = ((Respa *) update->integrate)->nlevels;
diff --git a/src/fix_gravity.cpp b/src/fix_gravity.cpp
index 194f5731bc..8c6baab1ee 100644
--- a/src/fix_gravity.cpp
+++ b/src/fix_gravity.cpp
@@ -181,7 +181,7 @@ int FixGravity::setmask()
 
 void FixGravity::init()
 {
-  if (strstr(update->integrate_style,"respa")) {
+  if (utils::strmatch(update->integrate_style,"^respa")) {
     ilevel_respa = ((Respa *) update->integrate)->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
@@ -243,7 +243,7 @@ void FixGravity::init()
 
 void FixGravity::setup(int vflag)
 {
-  if (strstr(update->integrate_style,"verlet"))
+  if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
     ((Respa *) update->integrate)->copy_flevel_f(ilevel_respa);
diff --git a/src/fix_group.cpp b/src/fix_group.cpp
index 903eb1b23b..ebd729c737 100644
--- a/src/fix_group.cpp
+++ b/src/fix_group.cpp
@@ -39,12 +39,9 @@ idregion(nullptr), idvar(nullptr), idprop(nullptr)
   // dgroupbit = bitmask of dynamic group
   // group ID is last part of fix ID
 
-  int n = strlen(id) - strlen("GROUP_") + 1;
-  char *dgroup = new char[n];
-  strcpy(dgroup,&id[strlen("GROUP_")]);
-  gbit = group->bitmask[group->find(dgroup)];
-  gbitinverse = group->inversemask[group->find(dgroup)];
-  delete [] dgroup;
+  auto dgroupid = std::string(id).substr(strlen("GROUP_"));
+  gbit = group->bitmask[group->find(dgroupid)];
+  gbitinverse = group->inversemask[group->find(dgroupid)];
 
   // process optional args
 
@@ -61,9 +58,7 @@ idregion(nullptr), idvar(nullptr), idprop(nullptr)
         error->all(FLERR,"Region ID for group dynamic does not exist");
       regionflag = 1;
       delete [] idregion;
-      int n = strlen(arg[iarg+1]) + 1;
-      idregion = new char[n];
-      strcpy(idregion,arg[iarg+1]);
+      idregion = utils::strdup(arg[iarg+1]);
       iarg += 2;
     } else if (strcmp(arg[iarg],"var") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal group command");
@@ -71,9 +66,7 @@ idregion(nullptr), idvar(nullptr), idprop(nullptr)
         error->all(FLERR,"Variable name for group dynamic does not exist");
       varflag = 1;
       delete [] idvar;
-      int n = strlen(arg[iarg+1]) + 1;
-      idvar = new char[n];
-      strcpy(idvar,arg[iarg+1]);
+      idvar = utils::strdup(arg[iarg+1]);
       iarg += 2;
     } else if (strcmp(arg[iarg],"property") == 0) {
           if (iarg+2 > narg) error->all(FLERR,"Illegal group command");
@@ -81,9 +74,7 @@ idregion(nullptr), idvar(nullptr), idprop(nullptr)
         error->all(FLERR,"Per atom property for group dynamic does not exist");
       propflag = 1;
       delete [] idprop;
-      int n = strlen(arg[iarg+1]) + 1;
-      idprop = new char[n];
-      strcpy(idprop,arg[iarg+1]);
+      idprop = utils::strdup(arg[iarg+1]);
       iarg += 2;
     } else if (strcmp(arg[iarg],"every") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal group command");
@@ -123,7 +114,7 @@ void FixGroup::init()
   if (group->dynamic[igroup])
     error->all(FLERR,"Group dynamic parent group cannot be dynamic");
 
-  if (strstr(update->integrate_style,"respa"))
+  if (utils::strmatch(update->integrate_style,"^respa"))
     nlevels_respa = ((Respa *) update->integrate)->nlevels;
 
   // set current indices for region and variable
diff --git a/src/fix_indent.cpp b/src/fix_indent.cpp
index 48355446d1..d2a7ba0d2a 100644
--- a/src/fix_indent.cpp
+++ b/src/fix_indent.cpp
@@ -153,7 +153,7 @@ void FixIndent::init()
       error->all(FLERR,"Variable for fix indent is not equal style");
   }
 
-  if (strstr(update->integrate_style,"respa")) {
+  if (utils::strmatch(update->integrate_style,"^respa")) {
     ilevel_respa = ((Respa *) update->integrate)->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
@@ -163,7 +163,7 @@ void FixIndent::init()
 
 void FixIndent::setup(int vflag)
 {
-  if (strstr(update->integrate_style,"verlet"))
+  if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
     ((Respa *) update->integrate)->copy_flevel_f(ilevel_respa);
diff --git a/src/fix_langevin.cpp b/src/fix_langevin.cpp
index 66da7a9633..bf9d5cad23 100644
--- a/src/fix_langevin.cpp
+++ b/src/fix_langevin.cpp
@@ -310,7 +310,7 @@ void FixLangevin::init()
   if (temperature && temperature->tempbias) tbiasflag = BIAS;
   else tbiasflag = NOBIAS;
 
-  if (strstr(update->integrate_style,"respa"))
+  if (utils::strmatch(update->integrate_style,"^respa"))
     nlevels_respa = ((Respa *) update->integrate)->nlevels;
 
   if (utils::strmatch(update->integrate_style,"^respa") && gjfflag)
@@ -367,7 +367,7 @@ void FixLangevin::setup(int vflag)
         }
     }
   }
-  if (strstr(update->integrate_style,"verlet"))
+  if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
     ((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1);
diff --git a/src/fix_lineforce.cpp b/src/fix_lineforce.cpp
index 9582d8db51..6a77442ea4 100644
--- a/src/fix_lineforce.cpp
+++ b/src/fix_lineforce.cpp
@@ -59,7 +59,7 @@ int FixLineForce::setmask()
 
 void FixLineForce::setup(int vflag)
 {
-  if (strstr(update->integrate_style,"verlet"))
+  if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
     int nlevels_respa = ((Respa *) update->integrate)->nlevels;
diff --git a/src/fix_move.cpp b/src/fix_move.cpp
index e37fe52cc9..6b640cd747 100644
--- a/src/fix_move.cpp
+++ b/src/fix_move.cpp
@@ -433,7 +433,7 @@ void FixMove::init()
   if (velocityflag) memory->create(velocity,maxatom,3,"move:velocity");
   else velocity = nullptr;
 
-  if (strstr(update->integrate_style,"respa"))
+  if (utils::strmatch(update->integrate_style,"^respa"))
     nlevels_respa = ((Respa *) update->integrate)->nlevels;
 }
 
diff --git a/src/fix_nh.cpp b/src/fix_nh.cpp
index 46afe7b2d7..d95763f06b 100644
--- a/src/fix_nh.cpp
+++ b/src/fix_nh.cpp
@@ -275,9 +275,7 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) :
       else {
         allremap = 0;
         delete [] id_dilate;
-        int n = strlen(arg[iarg+1]) + 1;
-        id_dilate = new char[n];
-        strcpy(id_dilate,arg[iarg+1]);
+        id_dilate = utils::strdup(arg[iarg+1]);
         int idilate = group->find(id_dilate);
         if (idilate == -1)
           error->all(FLERR,"Fix nvt/npt/nph dilate group ID does not exist");
@@ -730,7 +728,7 @@ void FixNH::init()
   if (force->kspace) kspace_flag = 1;
   else kspace_flag = 0;
 
-  if (strstr(update->integrate_style,"respa")) {
+  if (utils::strmatch(update->integrate_style,"^respa")) {
     nlevels_respa = ((Respa *) update->integrate)->nlevels;
     step_respa = ((Respa *) update->integrate)->step;
     dto = 0.5*step_respa[0];
@@ -1414,9 +1412,7 @@ int FixNH::modify_param(int narg, char **arg)
       tcomputeflag = 0;
     }
     delete [] id_temp;
-    int n = strlen(arg[1]) + 1;
-    id_temp = new char[n];
-    strcpy(id_temp,arg[1]);
+    id_temp = utils::strdup(arg[1]);
 
     int icompute = modify->find_compute(arg[1]);
     if (icompute < 0)
@@ -1448,9 +1444,7 @@ int FixNH::modify_param(int narg, char **arg)
       pcomputeflag = 0;
     }
     delete [] id_press;
-    int n = strlen(arg[1]) + 1;
-    id_press = new char[n];
-    strcpy(id_press,arg[1]);
+    id_press = utils::strdup(arg[1]);
 
     int icompute = modify->find_compute(arg[1]);
     if (icompute < 0) error->all(FLERR,"Could not find fix_modify pressure ID");
@@ -1728,7 +1722,7 @@ void FixNH::reset_dt()
 
   // If using respa, then remap is performed in innermost level
 
-  if (strstr(update->integrate_style,"respa"))
+  if (utils::strmatch(update->integrate_style,"^respa"))
     dto = 0.5*step_respa[0];
 
   if (pstat_flag)
@@ -1754,13 +1748,13 @@ void *FixNH::extract(const char *str, int &dim)
   } else if (tstat_flag && strcmp(str,"mtchain") == 0) {
     return &mtchain;
   } else if (pstat_flag && strcmp(str,"mpchain") == 0) {
-    return &mtchain;
+    return &mpchain;
   }
   dim=1;
   if (tstat_flag && strcmp(str,"eta") == 0) {
     return &eta;
   } else if (pstat_flag && strcmp(str,"etap") == 0) {
-    return &eta;
+    return &etap;
   } else if (pstat_flag && strcmp(str,"p_flag") == 0) {
     return &p_flag;
   } else if (pstat_flag && strcmp(str,"p_start") == 0) {
diff --git a/src/fix_nph.cpp b/src/fix_nph.cpp
index 6002d2e40d..5b160689dd 100644
--- a/src/fix_nph.cpp
+++ b/src/fix_nph.cpp
@@ -12,10 +12,9 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_nph.h"
-#include <cstring>
 
-#include "modify.h"
 #include "error.h"
+#include "modify.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -35,23 +34,15 @@ FixNPH::FixNPH(LAMMPS *lmp, int narg, char **arg) :
   // compute group = all since pressure is always global (group all)
   // and thus its KE/temperature contribution should use group all
 
-  std::string tcmd = id + std::string("_temp");
-  id_temp = new char[tcmd.size()+1];
-  strcpy(id_temp,tcmd.c_str());
-
-  tcmd += " all temp";
-  modify->add_compute(tcmd);
+  id_temp = utils::strdup(std::string(id) + "_temp");
+  modify->add_compute(fmt::format("{} all temp",id_temp));
   tcomputeflag = 1;
 
   // create a new compute pressure style
   // id = fix-ID + press, compute group = all
   // pass id_temp as 4th arg to pressure constructor
 
-  std::string pcmd = id + std::string("_press");
-  id_press = new char[pcmd.size()+1];
-  strcpy(id_press,pcmd.c_str());
-
-  pcmd += " all pressure " + std::string(id_temp);
-  modify->add_compute(pcmd);
+  id_press = utils::strdup(std::string(id) + "_press");
+  modify->add_compute(fmt::format("{} all pressure {}",id_press, id_temp));
   pcomputeflag = 1;
 }
diff --git a/src/fix_nph_sphere.cpp b/src/fix_nph_sphere.cpp
index 27197c48a7..20e072d5b5 100644
--- a/src/fix_nph_sphere.cpp
+++ b/src/fix_nph_sphere.cpp
@@ -12,10 +12,11 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_nph_sphere.h"
-#include <cstring>
 
-#include "modify.h"
 #include "error.h"
+#include "modify.h"
+
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -35,21 +36,15 @@ FixNPHSphere::FixNPHSphere(LAMMPS *lmp, int narg, char **arg) :
   // compute group = all since pressure is always global (group all)
   // and thus its KE/temperature contribution should use group all
 
-  std::string tcmd = id + std::string("_temp");
-  id_temp = new char[tcmd.size()+1];
-  strcpy(id_temp,tcmd.c_str());
-
-  modify->add_compute(tcmd + " all temp/sphere");
+  id_temp = utils::strdup(std::string(id) + "_temp");
+  modify->add_compute(fmt::format("{} all temp/sphere",id_temp));
   tcomputeflag = 1;
 
   // create a new compute pressure style
   // id = fix-ID + press, compute group = all
   // pass id_temp as 4th arg to pressure constructor
 
-  std::string pcmd = id + std::string("_press");
-  id_press = new char[pcmd.size()+1];
-  strcpy(id_press,pcmd.c_str());
-
-  modify->add_compute(pcmd + " all pressure " + std::string(id_temp));
+  id_press = utils::strdup(std::string(id) + "_press");
+  modify->add_compute(fmt::format("{} all pressure {}",id_press, id_temp));
   pcomputeflag = 1;
 }
diff --git a/src/fix_npt.cpp b/src/fix_npt.cpp
index 7ee346985d..78acf0cf7e 100644
--- a/src/fix_npt.cpp
+++ b/src/fix_npt.cpp
@@ -12,10 +12,9 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_npt.h"
-#include <cstring>
 
-#include "modify.h"
 #include "error.h"
+#include "modify.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -35,23 +34,15 @@ FixNPT::FixNPT(LAMMPS *lmp, int narg, char **arg) :
   // compute group = all since pressure is always global (group all)
   // and thus its KE/temperature contribution should use group all
 
-  std::string tcmd = id + std::string("_temp");
-  id_temp = new char[tcmd.size()+1];
-  strcpy(id_temp,tcmd.c_str());
-
-  tcmd += " all temp";
-  modify->add_compute(tcmd);
+  id_temp = utils::strdup(std::string(id) + "_temp");
+  modify->add_compute(fmt::format("{} all temp",id_temp));
   tcomputeflag = 1;
 
   // create a new compute pressure style
   // id = fix-ID + press, compute group = all
   // pass id_temp as 4th arg to pressure constructor
 
-  std::string pcmd = id + std::string("_press");
-  id_press = new char[pcmd.size()+1];
-  strcpy(id_press,pcmd.c_str());
-
-  pcmd += " all pressure " + std::string(id_temp);
-  modify->add_compute(pcmd);
+  id_press = utils::strdup(std::string(id) + "_press");
+  modify->add_compute(fmt::format("{} all pressure {}",id_press, id_temp));
   pcomputeflag = 1;
 }
diff --git a/src/fix_npt_sphere.cpp b/src/fix_npt_sphere.cpp
index b806cf5362..a6dfeba425 100644
--- a/src/fix_npt_sphere.cpp
+++ b/src/fix_npt_sphere.cpp
@@ -12,10 +12,11 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_npt_sphere.h"
-#include <cstring>
 
-#include "modify.h"
 #include "error.h"
+#include "modify.h"
+
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -35,21 +36,15 @@ FixNPTSphere::FixNPTSphere(LAMMPS *lmp, int narg, char **arg) :
   // compute group = all since pressure is always global (group all)
   // and thus its KE/temperature contribution should use group all
 
-  std::string tcmd = id + std::string("_temp");
-  id_temp = new char[tcmd.size()+1];
-  strcpy(id_temp,tcmd.c_str());
-
-  modify->add_compute(tcmd + " all temp/sphere");
+  id_temp = utils::strdup(std::string(id) + "_temp");
+  modify->add_compute(fmt::format("{} all temp/sphere",id_temp));
   tcomputeflag = 1;
 
   // create a new compute pressure style
   // id = fix-ID + press, compute group = all
   // pass id_temp as 4th arg to pressure constructor
 
-  std::string pcmd = id + std::string("_press");
-  id_press = new char[pcmd.size()+1];
-  strcpy(id_press,pcmd.c_str());
-
-  modify->add_compute(pcmd + " all pressure " + std::string(id_temp));
+  id_press = utils::strdup(std::string(id) + "_press");
+  modify->add_compute(fmt::format("{} all pressure {}",id_press, id_temp));
   pcomputeflag = 1;
 }
diff --git a/src/fix_numdiff.cpp b/src/fix_numdiff.cpp
index 4be6d07d3d..495e196749 100644
--- a/src/fix_numdiff.cpp
+++ b/src/fix_numdiff.cpp
@@ -120,7 +120,7 @@ void FixNumDiff::init()
   if (force->kspace && force->kspace->compute_flag) kspace_compute_flag = 1;
   else kspace_compute_flag = 0;
 
-  if (strstr(update->integrate_style,"respa")) {
+  if (utils::strmatch(update->integrate_style,"^respa")) {
     ilevel_respa = ((Respa *) update->integrate)->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
@@ -130,7 +130,7 @@ void FixNumDiff::init()
 
 void FixNumDiff::setup(int vflag)
 {
-  if (strstr(update->integrate_style,"verlet"))
+  if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
     ((Respa *) update->integrate)->copy_flevel_f(ilevel_respa);
@@ -292,7 +292,7 @@ double FixNumDiff::update_energy()
 
   if (pair_compute_flag) force->pair->compute(eflag,0);
 
-  if (atom->molecular) {
+  if (atom->molecular != Atom::ATOMIC) {
     if (force->bond) force->bond->compute(eflag,0);
     if (force->angle) force->angle->compute(eflag,0);
     if (force->dihedral) force->dihedral->compute(eflag,0);
diff --git a/src/fix_nve.cpp b/src/fix_nve.cpp
index 23f69abc86..e14ff47e46 100644
--- a/src/fix_nve.cpp
+++ b/src/fix_nve.cpp
@@ -12,12 +12,12 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_nve.h"
-#include <cstring>
+
 #include "atom.h"
-#include "force.h"
-#include "update.h"
-#include "respa.h"
 #include "error.h"
+#include "force.h"
+#include "respa.h"
+#include "update.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -27,7 +27,7 @@ using namespace FixConst;
 FixNVE::FixNVE(LAMMPS *lmp, int narg, char **arg) :
   Fix(lmp, narg, arg)
 {
-  if (strcmp(style,"nve/sphere") != 0 && narg < 3)
+  if (!utils::strmatch(style,"^nve/sphere") && narg < 3)
     error->all(FLERR,"Illegal fix nve command");
 
   dynamic_group_allow = 1;
@@ -53,7 +53,7 @@ void FixNVE::init()
   dtv = update->dt;
   dtf = 0.5 * update->dt * force->ftm2v;
 
-  if (strstr(update->integrate_style,"respa"))
+  if (utils::strmatch(update->integrate_style,"^respa"))
     step_respa = ((Respa *) update->integrate)->step;
 }
 
diff --git a/src/fix_nve_limit.cpp b/src/fix_nve_limit.cpp
index 7ee0e6f80e..58db5e25d9 100644
--- a/src/fix_nve_limit.cpp
+++ b/src/fix_nve_limit.cpp
@@ -66,7 +66,7 @@ void FixNVELimit::init()
   vlimitsq = (xlimit/dtv) * (xlimit/dtv);
   ncount = 0;
 
-  if (strstr(update->integrate_style,"respa"))
+  if (utils::strmatch(update->integrate_style,"^respa"))
     step_respa = ((Respa *) update->integrate)->step;
 
   // warn if using fix shake, which will lead to invalid constraint forces
diff --git a/src/fix_nve_noforce.cpp b/src/fix_nve_noforce.cpp
index 3a9c1c6442..61528a0024 100644
--- a/src/fix_nve_noforce.cpp
+++ b/src/fix_nve_noforce.cpp
@@ -47,7 +47,7 @@ void FixNVENoforce::init()
 {
   dtv = update->dt;
 
-  if (strstr(update->integrate_style,"respa"))
+  if (utils::strmatch(update->integrate_style,"^respa"))
     step_respa = ((Respa *) update->integrate)->step;
 }
 
diff --git a/src/fix_nvt.cpp b/src/fix_nvt.cpp
index ad69e6ee81..14251a269a 100644
--- a/src/fix_nvt.cpp
+++ b/src/fix_nvt.cpp
@@ -12,12 +12,10 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_nvt.h"
-#include <cstring>
 
+#include "error.h"
 #include "group.h"
 #include "modify.h"
-#include "error.h"
-
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -35,11 +33,7 @@ FixNVT::FixNVT(LAMMPS *lmp, int narg, char **arg) :
   // create a new compute temp style
   // id = fix-ID + temp
 
-  std::string tcmd = id + std::string("_temp");
-  id_temp = new char[tcmd.size()+1];
-  strcpy(id_temp,tcmd.c_str());
-
-  tcmd += fmt::format(" {} temp",group->names[igroup]);
-  modify->add_compute(tcmd);
+  id_temp = utils::strdup(std::string(id) + "_temp");
+  modify->add_compute(fmt::format("{} {} temp",id_temp,group->names[igroup]));
   tcomputeflag = 1;
 }
diff --git a/src/fix_nvt_sllod.cpp b/src/fix_nvt_sllod.cpp
index 2257fa6c56..ba81adee0c 100644
--- a/src/fix_nvt_sllod.cpp
+++ b/src/fix_nvt_sllod.cpp
@@ -16,17 +16,18 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_nvt_sllod.h"
-#include <cstring>
-#include "math_extra.h"
+
 #include "atom.h"
+#include "compute.h"
 #include "domain.h"
-#include "group.h"
-#include "modify.h"
+#include "error.h"
 #include "fix.h"
 #include "fix_deform.h"
-#include "compute.h"
-#include "error.h"
+#include "group.h"
+#include "math_extra.h"
+#include "modify.h"
 
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -49,12 +50,9 @@ FixNVTSllod::FixNVTSllod(LAMMPS *lmp, int narg, char **arg) :
   // create a new compute temp style
   // id = fix-ID + temp
 
-  std::string cmd = id + std::string("_temp");
-  id_temp = new char[cmd.size()+1];
-  strcpy(id_temp,cmd.c_str());
-
-  cmd += fmt::format(" {} temp/deform",group->names[igroup]);
-  modify->add_compute(cmd);
+  id_temp = utils::strdup(std::string(id) + "_temp");
+  modify->add_compute(fmt::format("{} {} temp/deform",
+                                  id_temp,group->names[igroup]));
   tcomputeflag = 1;
 }
 
diff --git a/src/fix_nvt_sphere.cpp b/src/fix_nvt_sphere.cpp
index 1119d345bc..0733a27678 100644
--- a/src/fix_nvt_sphere.cpp
+++ b/src/fix_nvt_sphere.cpp
@@ -12,12 +12,10 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_nvt_sphere.h"
-#include <cstring>
 
+#include "error.h"
 #include "group.h"
 #include "modify.h"
-#include "error.h"
-
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -35,11 +33,8 @@ FixNVTSphere::FixNVTSphere(LAMMPS *lmp, int narg, char **arg) :
   // create a new compute temp style
   // id = fix-ID + temp
 
-  std::string cmd = id + std::string("_temp");
-  id_temp = new char[cmd.size()+1];
-  strcpy(id_temp,cmd.c_str());
-
-  cmd += fmt::format(" {} temp/sphere",group->names[igroup]);
-  modify->add_compute(cmd);
+  id_temp = utils::strdup(std::string(id) + "_temp");
+  modify->add_compute(fmt::format("{} {} temp/sphere",
+                                  id_temp,group->names[igroup]));
   tcomputeflag = 1;
 }
diff --git a/src/fix_planeforce.cpp b/src/fix_planeforce.cpp
index cc0b43054a..783d26ac9e 100644
--- a/src/fix_planeforce.cpp
+++ b/src/fix_planeforce.cpp
@@ -59,7 +59,7 @@ int FixPlaneForce::setmask()
 
 void FixPlaneForce::setup(int vflag)
 {
-  if (strstr(update->integrate_style,"verlet"))
+  if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
     int nlevels_respa = ((Respa *) update->integrate)->nlevels;
diff --git a/src/fix_press_berendsen.cpp b/src/fix_press_berendsen.cpp
index d83262e9dd..9cd9de9485 100644
--- a/src/fix_press_berendsen.cpp
+++ b/src/fix_press_berendsen.cpp
@@ -12,19 +12,20 @@
 ------------------------------------------------------------------------- */
 
 #include "fix_press_berendsen.h"
-#include <cstring>
-#include <cmath>
 
 #include "atom.h"
-#include "force.h"
 #include "comm.h"
-#include "modify.h"
-#include "fix_deform.h"
 #include "compute.h"
-#include "kspace.h"
-#include "update.h"
 #include "domain.h"
 #include "error.h"
+#include "fix_deform.h"
+#include "force.h"
+#include "kspace.h"
+#include "modify.h"
+#include "update.h"
+
+#include <cmath>
+#include <cstring>
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -218,24 +219,16 @@ FixPressBerendsen::FixPressBerendsen(LAMMPS *lmp, int narg, char **arg) :
   // compute group = all since pressure is always global (group all)
   //   and thus its KE/temperature contribution should use group all
 
-  std::string tcmd = id + std::string("_temp");
-  id_temp = new char[tcmd.size()+1];
-  strcpy(id_temp,tcmd.c_str());
-
-  tcmd += " all temp";
-  modify->add_compute(tcmd);
+  id_temp = utils::strdup(std::string(id) + "_temp");
+  modify->add_compute(fmt::format("{} all temp",id_temp));
   tflag = 1;
 
   // create a new compute pressure style
   // id = fix-ID + press, compute group = all
   // pass id_temp as 4th arg to pressure constructor
 
-  std::string pcmd = id + std::string("_press");
-  id_press = new char[pcmd.size()+1];
-  strcpy(id_press,pcmd.c_str());
-
-  pcmd += " all pressure " + std::string(id_temp);
-  modify->add_compute(pcmd);
+  id_press = utils::strdup(std::string(id) + "_press");
+  modify->add_compute(fmt::format("{} all pressure {}",id_press, id_temp));
   pflag = 1;
 
   nrigid = 0;
@@ -467,9 +460,7 @@ int FixPressBerendsen::modify_param(int narg, char **arg)
       tflag = 0;
     }
     delete [] id_temp;
-    int n = strlen(arg[1]) + 1;
-    id_temp = new char[n];
-    strcpy(id_temp,arg[1]);
+    id_temp = utils::strdup(arg[1]);
 
     int icompute = modify->find_compute(arg[1]);
     if (icompute < 0) error->all(FLERR,"Could not find fix_modify temperature ID");
@@ -496,9 +487,7 @@ int FixPressBerendsen::modify_param(int narg, char **arg)
       pflag = 0;
     }
     delete [] id_press;
-    int n = strlen(arg[1]) + 1;
-    id_press = new char[n];
-    strcpy(id_press,arg[1]);
+    id_press = utils::strdup(arg[1]);
 
     int icompute = modify->find_compute(arg[1]);
     if (icompute < 0) error->all(FLERR,"Could not find fix_modify pressure ID");
diff --git a/src/fix_property_atom.cpp b/src/fix_property_atom.cpp
index c1c52a3f8c..6ce5b6360b 100644
--- a/src/fix_property_atom.cpp
+++ b/src/fix_property_atom.cpp
@@ -17,6 +17,7 @@
 #include "comm.h"
 #include "error.h"
 #include "memory.h"
+#include "tokenizer.h"
 
 #include <cstring>
 
@@ -214,61 +215,51 @@ void FixPropertyAtom::read_data_section(char *keyword, int n, char *buf,
     atom->map_set();
   }
 
-  next = strchr(buf,'\n');
-  *next = '\0';
-  int nwords = utils::trim_and_count_words(buf);
-  *next = '\n';
-
-  if (nwords != nvalue+1)
-    error->all(FLERR,fmt::format("Incorrect {} format in data file",keyword));
-
-  char **values = new char*[nwords];
-
   // loop over lines of atom info
   // tokenize the line into values
-  // if I own atom tag, unpack its values
+  // if I own atom tag, assign its values
 
   tagint map_tag_max = atom->map_tag_max;
 
   for (int i = 0; i < n; i++) {
     next = strchr(buf,'\n');
+    *next = '\0';
 
-    values[0] = strtok(buf," \t\n\r\f");
-    if (values[0] == nullptr)
-      error->all(FLERR,fmt::format("Too few lines in {} section of data file",keyword));
+    try {
+      ValueTokenizer values(buf);
+      if ((int)values.count() != nvalue+1)
+        error->all(FLERR,fmt::format("Incorrect format in {} section "
+                                     "of data file: {}",keyword,buf));
 
-    int format_ok = 1;
-    for (j = 1; j < nwords; j++) {
-      values[j] = strtok(nullptr," \t\n\r\f");
-      if (values[j] == nullptr) format_ok = 0;
-    }
-    if (!format_ok)
-      error->all(FLERR,fmt::format("Incorrect {} format in data file",keyword));
+      itag = values.next_tagint() + id_offset;
+      if (itag <= 0 || itag > map_tag_max)
+        error->all(FLERR,fmt::format("Invalid atom ID {} in {} section of "
+                                     "data file",itag, keyword));
 
-    itag = ATOTAGINT(values[0]) + id_offset;
-    if (itag <= 0 || itag > map_tag_max)
-      error->all(FLERR,fmt::format("Invalid atom ID {} in {} section of "
-                                   "data file",itag, keyword));
+      // assign words in line to per-atom vectors
 
-    // assign words in line to per-atom vectors
-
-    if ((m = atom->map(itag)) >= 0) {
-      for (j = 0; j < nvalue; j++) {
-        if (style[j] == MOLECULE) atom->molecule[m] = ATOTAGINT(values[j+1]);
-        else if (style[j] == CHARGE) atom->q[m] = atof(values[j+1]);
-        else if (style[j] == RMASS) atom->rmass[m] = atof(values[j+1]);
-        else if (style[j] == INTEGER)
-          atom->ivector[index[j]][m] = atoi(values[j+1]);
-        else if (style[j] == DOUBLE)
-          atom->dvector[index[j]][m] = atof(values[j+1]);
+      if ((m = atom->map(itag)) >= 0) {
+        for (j = 0; j < nvalue; j++) {
+          if (style[j] == MOLECULE) {
+            atom->molecule[m] = values.next_tagint();
+          } else if (style[j] == CHARGE) {
+            atom->q[m] = values.next_double();
+          } else if (style[j] == RMASS) {
+            atom->rmass[m] = values.next_double();
+          } else if (style[j] == INTEGER) {
+            atom->ivector[index[j]][m] = values.next_int();
+          } else if (style[j] == DOUBLE) {
+            atom->dvector[index[j]][m] = values.next_double();
+          }
+        }
       }
+    } catch (TokenizerException &e) {
+      error->all(FLERR,fmt::format("Invalid format in {} section of data "
+                                   "file '{}': {}",keyword, buf,e.what()));
     }
-
     buf = next + 1;
   }
 
-  delete [] values;
-
   if (mapflag) {
     atom->map_delete();
     atom->map_style = 0;
@@ -336,8 +327,9 @@ void FixPropertyAtom::write_data_section_pack(int /*mth*/, double **buf)
 }
 
 /* ----------------------------------------------------------------------
-   write section keyword for Mth data section to file
-   use Molecules or Charges if that is only field, else use fix ID
+   write a Molecules or Charges section if that is only field
+   manages by this fix instance. Otherwise write everything
+   to the section labeled by the fix ID
    only called by proc 0
 ------------------------------------------------------------------------- */
 
@@ -345,7 +337,18 @@ void FixPropertyAtom::write_data_section_keyword(int /*mth*/, FILE *fp)
 {
   if (nvalue == 1 && style[0] == MOLECULE) fprintf(fp,"\nMolecules\n\n");
   else if (nvalue == 1 && style[0] == CHARGE) fprintf(fp,"\nCharges\n\n");
-  else fprintf(fp,"\n%s\n\n",id);
+  else {
+    fprintf(fp,"\n%s #",id);
+    // write column hint as comment
+    for (int i = 0; i < nvalue; ++i) {
+      if (style[i] == MOLECULE) fputs(" mol",fp);
+      else if (style[i] == CHARGE) fputs(" q",fp);
+      else if (style[i] == RMASS) fputs(" rmass",fp);
+      else if (style[i] == INTEGER) fprintf(fp," i_%s", atom->iname[index[i]]);
+      else if (style[i] == DOUBLE) fprintf(fp, " d_%s", atom->dname[index[i]]);
+    }
+    fputs("\n\n",fp);
+  }
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/fix_recenter.cpp b/src/fix_recenter.cpp
index 1db74981b6..f5e4513d74 100644
--- a/src/fix_recenter.cpp
+++ b/src/fix_recenter.cpp
@@ -144,7 +144,7 @@ void FixRecenter::init()
     zinit = xcm[2];
   }
 
-  if (strstr(update->integrate_style,"respa"))
+  if (utils::strmatch(update->integrate_style,"^respa"))
     nlevels_respa = ((Respa *) update->integrate)->nlevels;
 }
 
diff --git a/src/fix_restrain.cpp b/src/fix_restrain.cpp
index 82e91c8289..ff61703c1a 100644
--- a/src/fix_restrain.cpp
+++ b/src/fix_restrain.cpp
@@ -185,7 +185,7 @@ int FixRestrain::setmask()
 
 void FixRestrain::init()
 {
-  if (strstr(update->integrate_style,"respa")) {
+  if (utils::strmatch(update->integrate_style,"^respa")) {
     ilevel_respa = ((Respa *) update->integrate)->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
@@ -195,7 +195,7 @@ void FixRestrain::init()
 
 void FixRestrain::setup(int vflag)
 {
-  if (strcmp(update->integrate_style,"verlet") == 0)
+  if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
     ((Respa *) update->integrate)->copy_flevel_f(ilevel_respa);
diff --git a/src/fix_setforce.cpp b/src/fix_setforce.cpp
index 7d41b428c9..d59d091f42 100644
--- a/src/fix_setforce.cpp
+++ b/src/fix_setforce.cpp
@@ -166,7 +166,7 @@ void FixSetForce::init()
     varflag = EQUAL;
   else varflag = CONSTANT;
 
-  if (strstr(update->integrate_style,"respa")) {
+  if (utils::strmatch(update->integrate_style,"^respa")) {
     nlevels_respa = ((Respa *) update->integrate)->nlevels;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,nlevels_respa-1);
     else ilevel_respa = nlevels_respa-1;
@@ -192,7 +192,7 @@ void FixSetForce::init()
 
 void FixSetForce::setup(int vflag)
 {
-  if (strstr(update->integrate_style,"verlet"))
+  if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else
     for (int ilevel = 0; ilevel < nlevels_respa; ilevel++) {
diff --git a/src/fix_spring.cpp b/src/fix_spring.cpp
index 4bbaf594bd..200d9f072a 100644
--- a/src/fix_spring.cpp
+++ b/src/fix_spring.cpp
@@ -70,9 +70,7 @@ FixSpring::FixSpring(LAMMPS *lmp, int narg, char **arg) :
     if (narg != 10) error->all(FLERR,"Illegal fix spring command");
     styleflag = COUPLE;
 
-    int n = strlen(arg[4]) + 1;
-    group2 = new char[n];
-    strcpy(group2,arg[4]);
+    group2 = utils::strdup(arg[4]);
     igroup2 = group->find(arg[4]);
     if (igroup2 == -1)
       error->all(FLERR,"Fix spring couple group ID does not exist");
@@ -130,7 +128,7 @@ void FixSpring::init()
   masstotal = group->mass(igroup);
   if (styleflag == COUPLE) masstotal2 = group->mass(igroup2);
 
-  if (strstr(update->integrate_style,"respa")) {
+  if (utils::strmatch(update->integrate_style,"^respa")) {
     ilevel_respa = ((Respa *) update->integrate)->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
@@ -140,7 +138,7 @@ void FixSpring::init()
 
 void FixSpring::setup(int vflag)
 {
-  if (strstr(update->integrate_style,"verlet"))
+  if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
     ((Respa *) update->integrate)->copy_flevel_f(ilevel_respa);
diff --git a/src/fix_spring_chunk.cpp b/src/fix_spring_chunk.cpp
index 9ae4ee4632..a007aabefc 100644
--- a/src/fix_spring_chunk.cpp
+++ b/src/fix_spring_chunk.cpp
@@ -49,13 +49,8 @@ FixSpringChunk::FixSpringChunk(LAMMPS *lmp, int narg, char **arg) :
 
   k_spring = utils::numeric(FLERR,arg[3],false,lmp);
 
-  int n = strlen(arg[4]) + 1;
-  idchunk = new char[n];
-  strcpy(idchunk,arg[4]);
-
-  n = strlen(arg[5]) + 1;
-  idcom = new char[n];
-  strcpy(idcom,arg[5]);
+  idchunk = utils::strdup(arg[4]);
+  idcom = utils::strdup(arg[5]);
 
   esprings = 0.0;
   nchunk = 0;
@@ -117,7 +112,7 @@ void FixSpringChunk::init()
   if (strcmp(idchunk,ccom->idchunk) != 0)
     error->all(FLERR,"Fix spring chunk chunkID not same as comID chunkID");
 
-  if (strstr(update->integrate_style,"respa")) {
+  if (utils::strmatch(update->integrate_style,"^respa")) {
     ilevel_respa = ((Respa *) update->integrate)->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
@@ -127,7 +122,7 @@ void FixSpringChunk::init()
 
 void FixSpringChunk::setup(int vflag)
 {
-  if (strstr(update->integrate_style,"verlet"))
+  if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
     ((Respa *) update->integrate)->copy_flevel_f(ilevel_respa);
diff --git a/src/fix_spring_rg.cpp b/src/fix_spring_rg.cpp
index cabdc4b11f..58249bbd2d 100644
--- a/src/fix_spring_rg.cpp
+++ b/src/fix_spring_rg.cpp
@@ -77,7 +77,7 @@ void FixSpringRG::init()
     rg0_flag = 0;
   }
 
-  if (strstr(update->integrate_style,"respa")) {
+  if (utils::strmatch(update->integrate_style,"^respa")) {
     ilevel_respa = ((Respa *) update->integrate)->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
@@ -87,7 +87,7 @@ void FixSpringRG::init()
 
 void FixSpringRG::setup(int vflag)
 {
-  if (strstr(update->integrate_style,"verlet"))
+  if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
     ((Respa *) update->integrate)->copy_flevel_f(ilevel_respa);
diff --git a/src/fix_spring_self.cpp b/src/fix_spring_self.cpp
index 7a22cbd3f8..9f649faec0 100644
--- a/src/fix_spring_self.cpp
+++ b/src/fix_spring_self.cpp
@@ -120,7 +120,7 @@ int FixSpringSelf::setmask()
 
 void FixSpringSelf::init()
 {
-  if (strstr(update->integrate_style,"respa")) {
+  if (utils::strmatch(update->integrate_style,"^respa")) {
     ilevel_respa = ((Respa *) update->integrate)->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
@@ -130,7 +130,7 @@ void FixSpringSelf::init()
 
 void FixSpringSelf::setup(int vflag)
 {
-  if (strstr(update->integrate_style,"verlet"))
+  if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
     ((Respa *) update->integrate)->copy_flevel_f(ilevel_respa);
diff --git a/src/fix_store_force.cpp b/src/fix_store_force.cpp
index 460422aee9..1541294f6c 100644
--- a/src/fix_store_force.cpp
+++ b/src/fix_store_force.cpp
@@ -68,7 +68,7 @@ int FixStoreForce::setmask()
 
 void FixStoreForce::init()
 {
-  if (strstr(update->integrate_style,"respa"))
+  if (utils::strmatch(update->integrate_style,"^respa"))
     nlevels_respa = ((Respa *) update->integrate)->nlevels;
 }
 
@@ -76,7 +76,7 @@ void FixStoreForce::init()
 
 void FixStoreForce::setup(int vflag)
 {
-  if (strstr(update->integrate_style,"verlet"))
+  if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
     ((Respa *) update->integrate)->copy_flevel_f(nlevels_respa-1);
diff --git a/src/fix_temp_berendsen.cpp b/src/fix_temp_berendsen.cpp
index f951975937..38ce9de333 100644
--- a/src/fix_temp_berendsen.cpp
+++ b/src/fix_temp_berendsen.cpp
@@ -72,10 +72,8 @@ FixTempBerendsen::FixTempBerendsen(LAMMPS *lmp, int narg, char **arg) :
   // create a new compute temp style
   // id = fix-ID + temp, compute group = fix group
 
-  std::string cmd = id + std::string("_temp");
-  id_temp = utils::strdup(cmd);
-  cmd += fmt::format(" {} temp",group->names[igroup]);
-  modify->add_compute(cmd);
+  id_temp = utils::strdup(std::string(id) + "_temp");
+  modify->add_compute(fmt::format("{} {} temp",id_temp,group->names[igroup]));
   tflag = 1;
 
   energy = 0;
@@ -205,9 +203,7 @@ int FixTempBerendsen::modify_param(int narg, char **arg)
       tflag = 0;
     }
     delete [] id_temp;
-    int n = strlen(arg[1]) + 1;
-    id_temp = new char[n];
-    strcpy(id_temp,arg[1]);
+    id_temp = utils::strdup(arg[1]);
 
     int icompute = modify->find_compute(id_temp);
     if (icompute < 0)
diff --git a/src/fix_temp_csld.cpp b/src/fix_temp_csld.cpp
index 2ee2044639..bf3d0eb7f6 100644
--- a/src/fix_temp_csld.cpp
+++ b/src/fix_temp_csld.cpp
@@ -81,10 +81,8 @@ FixTempCSLD::FixTempCSLD(LAMMPS *lmp, int narg, char **arg) :
   // create a new compute temp style
   // id = fix-ID + temp, compute group = fix group
 
-  std::string cmd = id + std::string("_temp");
-  id_temp = utils::strdup(cmd);
-  cmd += fmt::format(" {} temp",group->names[igroup]);
-  modify->add_compute(cmd);
+  id_temp = utils::strdup(std::string(id) + "_temp");
+  modify->add_compute(fmt::format("{} {} temp",id_temp,group->names[igroup]));
   tflag = 1;
 
   vhold = nullptr;
@@ -261,9 +259,7 @@ int FixTempCSLD::modify_param(int narg, char **arg)
       tflag = 0;
     }
     delete [] id_temp;
-    int n = strlen(arg[1]) + 1;
-    id_temp = new char[n];
-    strcpy(id_temp,arg[1]);
+    id_temp = utils::strdup(arg[1]);
 
     int icompute = modify->find_compute(id_temp);
     if (icompute < 0)
diff --git a/src/fix_temp_csvr.cpp b/src/fix_temp_csvr.cpp
index cdce9175d6..2d04243a11 100644
--- a/src/fix_temp_csvr.cpp
+++ b/src/fix_temp_csvr.cpp
@@ -81,10 +81,8 @@ FixTempCSVR::FixTempCSVR(LAMMPS *lmp, int narg, char **arg) :
   // create a new compute temp style
   // id = fix-ID + temp, compute group = fix group
 
-  std::string cmd = id + std::string("_temp");
-  id_temp = utils::strdup(cmd);
-  cmd += fmt::format(" {} temp",group->names[igroup]);
-  modify->add_compute(cmd);
+  id_temp = utils::strdup(std::string(id) + "_temp");
+  modify->add_compute(fmt::format("{} {} temp",id_temp,group->names[igroup]));
   tflag = 1;
 
   nmax = -1;
@@ -216,9 +214,7 @@ int FixTempCSVR::modify_param(int narg, char **arg)
       tflag = 0;
     }
     delete [] id_temp;
-    int n = strlen(arg[1]) + 1;
-    id_temp = new char[n];
-    strcpy(id_temp,arg[1]);
+    id_temp = utils::strdup(arg[1]);
 
     int icompute = modify->find_compute(id_temp);
     if (icompute < 0)
diff --git a/src/fix_temp_rescale.cpp b/src/fix_temp_rescale.cpp
index fa4c87a256..73c55f2793 100644
--- a/src/fix_temp_rescale.cpp
+++ b/src/fix_temp_rescale.cpp
@@ -68,10 +68,8 @@ FixTempRescale::FixTempRescale(LAMMPS *lmp, int narg, char **arg) :
   // create a new compute temp
   // id = fix-ID + temp, compute group = fix group
 
-  std::string cmd = id + std::string("_temp");
-  id_temp = utils::strdup(cmd);
-  cmd += fmt::format(" {} temp",group->names[igroup]);
-  modify->add_compute(cmd);
+  id_temp = utils::strdup(std::string(id) + "_temp");
+  modify->add_compute(fmt::format("{} {} temp",id_temp,group->names[igroup]));
   tflag = 1;
 
   energy = 0.0;
@@ -202,9 +200,7 @@ int FixTempRescale::modify_param(int narg, char **arg)
       tflag = 0;
     }
     delete [] id_temp;
-    int n = strlen(arg[1]) + 1;
-    id_temp = new char[n];
-    strcpy(id_temp,arg[1]);
+    id_temp = utils::strdup(arg[1]);
 
     int icompute = modify->find_compute(id_temp);
     if (icompute < 0)
diff --git a/src/fix_tmd.cpp b/src/fix_tmd.cpp
index 8cff132c63..f462b0633b 100644
--- a/src/fix_tmd.cpp
+++ b/src/fix_tmd.cpp
@@ -18,19 +18,18 @@
 
 #include "fix_tmd.h"
 
+#include "atom.h"
+#include "domain.h"
+#include "error.h"
+#include "force.h"
+#include "group.h"
+#include "memory.h"
+#include "modify.h"
+#include "respa.h"
+#include "update.h"
+
 #include <cmath>
 #include <cstring>
-#include "atom.h"
-#include "update.h"
-#include "modify.h"
-#include "domain.h"
-#include "group.h"
-#include "respa.h"
-#include "force.h"
-#include "memory.h"
-#include "error.h"
-
-
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
@@ -520,31 +519,29 @@ void FixTMD::readfile(char *file)
 
 void FixTMD::open(char *file)
 {
-  compressed = 0;
-  char *suffix = file + strlen(file) - 3;
-  if (suffix > file && strcmp(suffix,".gz") == 0) compressed = 1;
-  if (!compressed) fp = fopen(file,"r");
-  else {
+  if (utils::strmatch(file,"\\.gz$")) {
+    compressed = 1;
+
 #ifdef LAMMPS_GZIP
-    char gunzip[128];
-    snprintf(gunzip,128,"gzip -c -d %s",file);
+    auto gunzip = fmt::format("gzip -c -d {}",file);
 
 #ifdef _WIN32
-    fp = _popen(gunzip,"rb");
+    fp = _popen(gunzip.c_str(),"rb");
 #else
-    fp = popen(gunzip,"r");
+    fp = popen(gunzip.c_str(),"r");
 #endif
 
 #else
-    error->one(FLERR,"Cannot open gzipped file");
+    error->one(FLERR,"Cannot open gzipped file without gzip support");
 #endif
+  } else {
+    compressed = 0;
+    fp = fopen(file,"r");
   }
 
-  if (fp == nullptr) {
-    char str[128];
-    snprintf(str,128,"Cannot open file %s",file);
-    error->one(FLERR,str);
-  }
+  if (fp == nullptr)
+    error->one(FLERR,fmt::format("Cannot open file {}: {}",
+                                 file, utils::getsyserror()));
 }
 
 /* ---------------------------------------------------------------------- */
diff --git a/src/fix_viscous.cpp b/src/fix_viscous.cpp
index 7bdac6aeaf..0c7d682ae2 100644
--- a/src/fix_viscous.cpp
+++ b/src/fix_viscous.cpp
@@ -80,7 +80,7 @@ void FixViscous::init()
 {
   int max_respa = 0;
 
-  if (strstr(update->integrate_style,"respa")) {
+  if (utils::strmatch(update->integrate_style,"^respa")) {
     ilevel_respa = max_respa = ((Respa *) update->integrate)->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,max_respa);
   }
@@ -90,7 +90,7 @@ void FixViscous::init()
 
 void FixViscous::setup(int vflag)
 {
-  if (strstr(update->integrate_style,"verlet"))
+  if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
     ((Respa *) update->integrate)->copy_flevel_f(ilevel_respa);
diff --git a/src/fix_wall.cpp b/src/fix_wall.cpp
index 677085854c..280ce848c6 100644
--- a/src/fix_wall.cpp
+++ b/src/fix_wall.cpp
@@ -263,7 +263,7 @@ void FixWall::init()
 
   for (int m = 0; m < nwall; m++) precompute(m);
 
-  if (strstr(update->integrate_style,"respa")) {
+  if (utils::strmatch(update->integrate_style,"^respa")) {
     ilevel_respa = ((Respa *) update->integrate)->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
@@ -273,7 +273,7 @@ void FixWall::init()
 
 void FixWall::setup(int vflag)
 {
-  if (strstr(update->integrate_style,"verlet")) {
+  if (utils::strmatch(update->integrate_style,"^verlet")) {
     if (!fldflag) post_force(vflag);
   } else {
     ((Respa *) update->integrate)->copy_flevel_f(ilevel_respa);
diff --git a/src/fix_wall_region.cpp b/src/fix_wall_region.cpp
index 4d976373a5..e5c9167ce4 100644
--- a/src/fix_wall_region.cpp
+++ b/src/fix_wall_region.cpp
@@ -54,9 +54,7 @@ FixWallRegion::FixWallRegion(LAMMPS *lmp, int narg, char **arg) :
   iregion = domain->find_region(arg[3]);
   if (iregion == -1)
     error->all(FLERR,"Region ID for fix wall/region does not exist");
-  int n = strlen(arg[3]) + 1;
-  idregion = new char[n];
-  strcpy(idregion,arg[3]);
+  idregion = utils::strdup(arg[3]);
 
   if (strcmp(arg[4],"lj93") == 0) style = LJ93;
   else if (strcmp(arg[4],"lj126") == 0) style = LJ126;
@@ -189,7 +187,7 @@ void FixWallRegion::init()
     offset = coeff3*r4inv*r4inv*rinv - coeff4*r2inv*rinv;
   }
 
-  if (strstr(update->integrate_style,"respa")) {
+  if (utils::strmatch(update->integrate_style,"^respa")) {
     ilevel_respa = ((Respa *) update->integrate)->nlevels-1;
     if (respa_level >= 0) ilevel_respa = MIN(respa_level,ilevel_respa);
   }
@@ -199,7 +197,7 @@ void FixWallRegion::init()
 
 void FixWallRegion::setup(int vflag)
 {
-  if (strstr(update->integrate_style,"verlet"))
+  if (utils::strmatch(update->integrate_style,"^verlet"))
     post_force(vflag);
   else {
     ((Respa *) update->integrate)->copy_flevel_f(ilevel_respa);
diff --git a/src/fmt/os.h b/src/fmt/os.h
index 823173c8e3..e28738041a 100644
--- a/src/fmt/os.h
+++ b/src/fmt/os.h
@@ -375,11 +375,7 @@ struct ostream_params {
 };
 }  // namespace detail
 
-#if defined(__PGI)
 static detail::buffer_size buffer_size;
-#else
-static constexpr detail::buffer_size buffer_size;
-#endif
 
 // A fast output stream which is not thread-safe.
 class ostream final : private detail::buffer<char> {
diff --git a/src/force.cpp b/src/force.cpp
index 0073366c27..e56e250ffc 100644
--- a/src/force.cpp
+++ b/src/force.cpp
@@ -61,20 +61,12 @@ Force::Force(LAMMPS *lmp) : Pointers(lmp)
   improper = nullptr;
   kspace = nullptr;
 
-  char *str = (char *) "none";
-  int n = strlen(str) + 1;
-  pair_style = new char[n];
-  strcpy(pair_style,str);
-  bond_style = new char[n];
-  strcpy(bond_style,str);
-  angle_style = new char[n];
-  strcpy(angle_style,str);
-  dihedral_style = new char[n];
-  strcpy(dihedral_style,str);
-  improper_style = new char[n];
-  strcpy(improper_style,str);
-  kspace_style = new char[n];
-  strcpy(kspace_style,str);
+  pair_style = utils::strdup("none");
+  bond_style = utils::strdup("none");
+  angle_style = utils::strdup("none");
+  dihedral_style = utils::strdup("none");
+  improper_style = utils::strdup("none");
+  kspace_style = utils::strdup("none");
 
   pair_restart = nullptr;
   create_factories();
diff --git a/src/group.cpp b/src/group.cpp
index e523fd9cf2..ebab78dd0f 100644
--- a/src/group.cpp
+++ b/src/group.cpp
@@ -28,6 +28,7 @@
 #include "modify.h"
 #include "output.h"
 #include "region.h"
+#include "tokenizer.h"
 #include "variable.h"
 
 #include <cmath>
@@ -66,10 +67,7 @@ Group::Group(LAMMPS *lmp) : Pointers(lmp)
 
   // create "all" group
 
-  char *str = (char *) "all";
-  int n = strlen(str) + 1;
-  names[0] = new char[n];
-  strcpy(names[0],str);
+  names[0] = utils::strdup("all");
   ngroup = 1;
 }
 
@@ -102,6 +100,7 @@ void Group::assign(int narg, char **arg)
   // clear mask of each atom assigned to this group
 
   if (strcmp(arg[1],"delete") == 0) {
+    if (narg != 2) error->all(FLERR,"Illegal group command");
     int igroup = find(arg[0]);
     if (igroup == -1) error->all(FLERR,"Could not find group delete group ID");
     if (igroup == 0) error->all(FLERR,"Cannot delete group all");
@@ -157,9 +156,7 @@ void Group::assign(int narg, char **arg)
   if (igroup == -1) {
     if (ngroup == MAX_GROUP) error->all(FLERR,"Too many groups");
     igroup = find_unused();
-    int n = strlen(arg[0]) + 1;
-    names[igroup] = new char[n];
-    strcpy(names[igroup],arg[0]);
+    names[igroup] = utils::strdup(arg[0]);
     ngroup++;
   }
 
@@ -188,7 +185,8 @@ void Group::assign(int narg, char **arg)
 
   } else if (strcmp(arg[1],"empty") == 0) {
 
-    ; // nothing to do here
+    if (narg != 2) error->all(FLERR,"Illegal group command");
+    // nothing else to do here
 
   // style = type, molecule, id
   // add to group if atom matches type/molecule/id or condition
@@ -203,7 +201,7 @@ void Group::assign(int narg, char **arg)
     else if (strcmp(arg[1],"molecule") == 0) category = MOLECULE;
     else if (strcmp(arg[1],"id") == 0) category = ID;
 
-    if ((category == MOLECULE) && (!atom->molecular))
+    if ((category == MOLECULE) && (!atom->molecule_flag))
       error->all(FLERR,"Group command requires atom attribute molecule");
 
     if ((category == ID) && (!atom->tag_enable))
@@ -303,20 +301,24 @@ void Group::assign(int narg, char **arg)
       else if (category == MOLECULE) tattribute = atom->molecule;
       else if (category == ID) tattribute = atom->tag;
 
-      char *ptr;
       tagint start,stop,delta;
 
       for (int iarg = 2; iarg < narg; iarg++) {
         delta = 1;
-        if (strchr(arg[iarg],':')) {
-          ptr = strtok(arg[iarg],":");
-          start = utils::tnumeric(FLERR,ptr,false,lmp);
-          ptr = strtok(nullptr,":");
-          stop = utils::tnumeric(FLERR,ptr,false,lmp);
-          ptr = strtok(nullptr,":");
-          if (ptr) delta = utils::tnumeric(FLERR,ptr,false,lmp);
-        } else {
-          start = stop = utils::tnumeric(FLERR,arg[iarg],false,lmp);
+        try {
+          ValueTokenizer values(arg[iarg],":");
+          start = values.next_tagint();
+          if (utils::strmatch(arg[iarg],"^-?\\d+$")) {
+            stop = start;
+          } else if (utils::strmatch(arg[iarg],"^-?\\d+:-?\\d+$")) {
+            stop = values.next_tagint();
+          } else if (utils::strmatch(arg[iarg],"^-?\\d+:-?\\d+:\\d+$")) {
+            stop = values.next_tagint();
+            delta = values.next_tagint();
+          } else throw TokenizerException("Syntax error","");
+        } catch (TokenizerException &e) {
+          error->all(FLERR,fmt::format("Incorrect range string "
+                                       "'{}': {}",arg[iarg],e.what()));
         }
         if (delta < 1)
           error->all(FLERR,"Illegal range increment value");
@@ -365,7 +367,7 @@ void Group::assign(int narg, char **arg)
 
     if (narg != 3) error->all(FLERR,"Illegal group command");
     if (strcmp(arg[2],"molecule") == 0) {
-      if (!atom->molecular)
+      if (!atom->molecule_flag)
         error->all(FLERR,"Group command requires atom attribute molecule");
 
       add_molecules(igroup,bit);
@@ -551,7 +553,7 @@ void Group::assign(const std::string &groupcmd)
    add flagged atoms to a new or existing group
 ------------------------------------------------------------------------- */
 
-void Group::create(char *name, int *flag)
+void Group::create(const std::string &name, int *flag)
 {
   int i;
 
@@ -563,9 +565,7 @@ void Group::create(char *name, int *flag)
   if (igroup == -1) {
     if (ngroup == MAX_GROUP) error->all(FLERR,"Too many groups");
     igroup = find_unused();
-    int n = strlen(name) + 1;
-    names[igroup] = new char[n];
-    strcpy(names[igroup],name);
+    names[igroup] = utils::strdup(name);
     ngroup++;
   }
 
@@ -602,9 +602,7 @@ int Group::find_or_create(const char *name)
 
   if (ngroup == MAX_GROUP) error->all(FLERR,"Too many groups");
   igroup = find_unused();
-  int n = strlen(name) + 1;
-  names[igroup] = new char[n];
-  strcpy(names[igroup],name);
+  names[igroup] = utils::strdup(name);
   ngroup++;
 
   return igroup;
diff --git a/src/group.h b/src/group.h
index 39c446d119..37199712c5 100644
--- a/src/group.h
+++ b/src/group.h
@@ -32,7 +32,7 @@ class Group : protected Pointers {
   ~Group();
   void assign(int, char **);         // assign atoms to a group
   void assign(const std::string &);  // convenience function
-  void create(char *, int *);        // add flagged atoms to a group
+  void create(const std::string &, int *);  // add flagged atoms to a group
   int find(const std::string &);     // lookup name in list of groups
   int find_or_create(const char *);  // lookup name or create new group
   void write_restart(FILE *);
diff --git a/src/image.cpp b/src/image.cpp
index 4b181ee8b0..0acef0bceb 100644
--- a/src/image.cpp
+++ b/src/image.cpp
@@ -113,6 +113,11 @@ Image::Image(LAMMPS *lmp, int nmap_caller) : Pointers(lmp)
   backLightColor[2] = 0.9;
 
   random = nullptr;
+
+  // MPI_Gatherv vectors
+
+  recvcounts = nullptr;
+  displs = nullptr;
 }
 
 /* ---------------------------------------------------------------------- */
@@ -134,6 +139,9 @@ Image::~Image()
   memory->destroy(rgbcopy);
 
   if (random) delete random;
+
+  memory->destroy(recvcounts);
+  memory->destroy(displs);
 }
 
 /* ----------------------------------------------------------------------
@@ -334,16 +342,37 @@ void Image::merge()
   // extra SSAO enhancement
   // bcast full image to all procs
   // each works on subset of pixels
-  // gather result back to proc 0
+  // MPI_Gather() result back to proc 0
+  // use Gatherv() if subset of pixels is not the same size on every proc
 
   if (ssao) {
     MPI_Bcast(imageBuffer,npixels*3,MPI_BYTE,0,world);
     MPI_Bcast(surfaceBuffer,npixels*2,MPI_DOUBLE,0,world);
     MPI_Bcast(depthBuffer,npixels,MPI_DOUBLE,0,world);
     compute_SSAO();
-    int pixelPart = height/nprocs * width*3;
-    MPI_Gather(imageBuffer+me*pixelPart,pixelPart,MPI_BYTE,
-               rgbcopy,pixelPart,MPI_BYTE,0,world);
+
+    int pixelstart = 3 * static_cast<int> (1.0*me/nprocs * npixels);
+    int pixelstop = 3 * static_cast<int> (1.0*(me+1)/nprocs * npixels);
+    int mypixels = pixelstop - pixelstart;
+
+    if (npixels % nprocs == 0) {
+      MPI_Gather(imageBuffer+pixelstart,mypixels,MPI_BYTE,
+                 rgbcopy,mypixels,MPI_BYTE,0,world);
+
+    } else {
+      if (recvcounts == nullptr) {
+        memory->create(recvcounts,nprocs,"image:recvcounts");
+        memory->create(displs,nprocs,"image:displs");
+        MPI_Allgather(&mypixels,1,MPI_INT,recvcounts,1,MPI_INT,world);
+        displs[0] = 0;
+        for (int i = 1; i < nprocs; i++)
+          displs[i] = displs[i-1] + recvcounts[i-1];
+      }
+
+      MPI_Gatherv(imageBuffer+pixelstart,mypixels,MPI_BYTE,
+                  rgbcopy,recvcounts,displs,MPI_BYTE,0,world);
+    }
+
     writeBuffer = rgbcopy;
   } else {
     writeBuffer = imageBuffer;
@@ -880,110 +909,117 @@ void Image::compute_SSAO()
         -tanPerPixel / zoom;
   int pixelRadius = (int) trunc (SSAORadius / pixelWidth + 0.5);
 
-  int x,y,s;
-  int hPart = height / nprocs;
-  int index = me * hPart * width;
-  for (y = me * hPart; y < (me + 1) * hPart; y ++) {
-    for (x = 0; x < width; x ++, index ++) {
-      double cdepth = depthBuffer[index];
-      if (cdepth < 0) { continue; }
+  // each proc is assigned a subset of contiguous pixels from the full image
+  // pixels are contiguous in x (columns within a row), then by row
+  // index = pixels from 0 to npixel-1
+  // x = column # from 0 to width-1
+  // y = row # from 0 to height-1
 
-      double sx = surfaceBuffer[index * 2 + 0];
-      double sy = surfaceBuffer[index * 2 + 1];
-      double sin_t = -sqrt(sx*sx + sy*sy);
+  int pixelstart = static_cast<int> (1.0*me/nprocs * npixels);
+  int pixelstop = static_cast<int> (1.0*(me+1)/nprocs * npixels);
 
-      double mytheta = random->uniform() * SSAOJitter;
-      double ao = 0.0;
+  for (int index = pixelstart; index < pixelstop; index++) {
+    int x = index % width;
+    int y = index / width;
 
-      for (s = 0; s < SSAOSamples; s ++) {
-        double hx = cos(mytheta);
-        double hy = sin(mytheta);
-        mytheta += delTheta;
+    double cdepth = depthBuffer[index];
+    if (cdepth < 0) { continue; }
 
-        // multiply by z cross surface tangent
-        // so that dot (aka cos) works here
+    double sx = surfaceBuffer[index * 2 + 0];
+    double sy = surfaceBuffer[index * 2 + 1];
+    double sin_t = -sqrt(sx*sx + sy*sy);
 
-        double scaled_sin_t = sin_t * (hx*sy + hy*sx);
+    double mytheta = random->uniform() * SSAOJitter;
+    double ao = 0.0;
 
-        // Bresenham's line algorithm to march over depthBuffer
+    for (int s = 0; s < SSAOSamples; s ++) {
+      double hx = cos(mytheta);
+      double hy = sin(mytheta);
+      mytheta += delTheta;
 
-        int dx = static_cast<int> (hx * pixelRadius);
-        int dy = static_cast<int> (hy * pixelRadius);
-        int ex = x + dx;
-        if (ex < 0) { ex = 0; } if (ex >= width) { ex = width - 1; }
-        int ey = y + dy;
-        if (ey < 0) { ey = 0; } if (ey >= height) { ey = height - 1; }
-        double delta;
-        int small, large;
-        double lenIncr;
-        if (fabs(hx) > fabs(hy)) {
-          small = (hx > 0) ? 1 : -1;
-          large = (hy > 0) ? width : -width;
-          delta = fabs(hy / hx);
-        } else {
-          small = (hy > 0) ? width : -width;
-          large = (hx > 0) ? 1 : -1;
-          delta = fabs(hx / hy);
+      // multiply by z cross surface tangent
+      // so that dot (aka cos) works here
+
+      double scaled_sin_t = sin_t * (hx*sy + hy*sx);
+
+      // Bresenham's line algorithm to march over depthBuffer
+
+      int dx = static_cast<int> (hx * pixelRadius);
+      int dy = static_cast<int> (hy * pixelRadius);
+      int ex = x + dx;
+      if (ex < 0) { ex = 0; } if (ex >= width) { ex = width - 1; }
+      int ey = y + dy;
+      if (ey < 0) { ey = 0; } if (ey >= height) { ey = height - 1; }
+      double delta;
+      int small, large;
+      double lenIncr;
+      if (fabs(hx) > fabs(hy)) {
+        small = (hx > 0) ? 1 : -1;
+        large = (hy > 0) ? width : -width;
+        delta = fabs(hy / hx);
+      } else {
+        small = (hy > 0) ? width : -width;
+        large = (hx > 0) ? 1 : -1;
+        delta = fabs(hx / hy);
+      }
+      lenIncr = sqrt (1 + delta * delta) * pixelWidth;
+
+      // initialize with one step
+      // because the center point doesn't need testing
+
+      int end = ex + ey * width;
+      int ind = index + small;
+      double len = lenIncr;
+      double err = delta;
+      if (err >= 1.0) {
+        ind += large;
+        err -= 1.0;
+      }
+
+      double minPeak = -1;
+      double peakLen = 0.0;
+      int stepsTaken = 1;
+      while ((small > 0 && ind <= end) || (small < 0 && ind >= end)) {
+        if (ind < 0 || ind >= (width*height)) {
+          break;
         }
-        lenIncr = sqrt (1 + delta * delta) * pixelWidth;
 
-        // initialize with one step
-        // because the center point doesn't need testing
+        // cdepth - depthBuffer B/C we want it in the negative z direction
 
-        int end = ex + ey * width;
-        int ind = index + small;
-        double len = lenIncr;
-        double err = delta;
+        if (minPeak < 0 || (depthBuffer[ind] >= 0 &&
+                            depthBuffer[ind] < minPeak)) {
+          minPeak = depthBuffer[ind];
+          peakLen = len;
+        }
+        ind += small;
+        len += lenIncr;
+        err += delta;
         if (err >= 1.0) {
           ind += large;
           err -= 1.0;
         }
-
-        double minPeak = -1;
-        double peakLen = 0.0;
-        int stepsTaken = 1;
-        while ((small > 0 && ind <= end) || (small < 0 && ind >= end)) {
-          if (ind < 0 || ind >= (width*height)) {
-            break;
-          }
-
-          // cdepth - depthBuffer B/C we want it in the negative z direction
-
-          if (minPeak < 0 || (depthBuffer[ind] >= 0 &&
-                              depthBuffer[ind] < minPeak)) {
-            minPeak = depthBuffer[ind];
-            peakLen = len;
-          }
-          ind += small;
-          len += lenIncr;
-          err += delta;
-          if (err >= 1.0) {
-            ind += large;
-            err -= 1.0;
-          }
-          stepsTaken ++;
-        }
-
-        if (peakLen > 0) {
-          double h = atan ((cdepth - minPeak) / peakLen);
-          ao += saturate(sin (h) - scaled_sin_t);
-        } else {
-          ao += saturate(-scaled_sin_t);
-        }
+        stepsTaken ++;
       }
-      ao /= (double)SSAOSamples;
 
-      double c[3];
-      c[0] = (double) (*(unsigned char *) &imageBuffer[index * 3 + 0]);
-      c[1] = (double) (*(unsigned char *) &imageBuffer[index * 3 + 1]);
-      c[2] = (double) (*(unsigned char *) &imageBuffer[index * 3 + 2]);
-      c[0] *= (1.0 - ao);
-      c[1] *= (1.0 - ao);
-      c[2] *= (1.0 - ao);
-      imageBuffer[index * 3 + 0] = (int) c[0];
-      imageBuffer[index * 3 + 1] = (int) c[1];
-      imageBuffer[index * 3 + 2] = (int) c[2];
+      if (peakLen > 0) {
+        double h = atan ((cdepth - minPeak) / peakLen);
+        ao += saturate(sin (h) - scaled_sin_t);
+      } else {
+        ao += saturate(-scaled_sin_t);
+      }
     }
+    ao /= (double)SSAOSamples;
+
+    double c[3];
+    c[0] = (double) (*(unsigned char *) &imageBuffer[index * 3 + 0]);
+    c[1] = (double) (*(unsigned char *) &imageBuffer[index * 3 + 1]);
+    c[2] = (double) (*(unsigned char *) &imageBuffer[index * 3 + 2]);
+    c[0] *= (1.0 - ao);
+    c[1] *= (1.0 - ao);
+    c[2] *= (1.0 - ao);
+    imageBuffer[index * 3 + 0] = (int) c[0];
+    imageBuffer[index * 3 + 1] = (int) c[1];
+    imageBuffer[index * 3 + 2] = (int) c[2];
   }
 }
 
diff --git a/src/image.h b/src/image.h
index 7df81425d9..1de455d4bd 100644
--- a/src/image.h
+++ b/src/image.h
@@ -73,6 +73,10 @@ class Image : protected Pointers {
   double *depthcopy,*surfacecopy;
   unsigned char *imageBuffer,*rgbcopy,*writeBuffer;
 
+  // MPI_Gatherv
+
+  int *recvcounts,*displs;
+
   // constant view params
 
   double FOV;
diff --git a/src/imbalance_store.cpp b/src/imbalance_store.cpp
index 9815744b2d..879b434bfd 100644
--- a/src/imbalance_store.cpp
+++ b/src/imbalance_store.cpp
@@ -36,10 +36,7 @@ ImbalanceStore::~ImbalanceStore()
 int ImbalanceStore::options(int narg, char **arg)
 {
   if (narg < 1) error->all(FLERR,"Illegal balance weight command");
-
-  int len = strlen(arg[0]) + 1;
-  name = new char[len];
-  memcpy(name,arg[0],len);
+  name = utils::strdup(arg[0]);
 
   return 1;
 }
diff --git a/src/imbalance_time.cpp b/src/imbalance_time.cpp
index a726288a7e..8aa562267d 100644
--- a/src/imbalance_time.cpp
+++ b/src/imbalance_time.cpp
@@ -59,16 +59,19 @@ void ImbalanceTime::compute(double *weight)
   // cost = CPU time for relevant timers since last invocation
   // localwt = weight assigned to each owned atom
   // just return if no time yet tallied
+  // we 0.1 seconds as a minimum time to avoid computation of bogus
+  // load balancing weights due to limited timer resolution/precision
 
   double cost = -last;
   cost += timer->get_wall(Timer::PAIR);
   cost += timer->get_wall(Timer::NEIGH);
   cost += timer->get_wall(Timer::BOND);
   cost += timer->get_wall(Timer::KSPACE);
+  cost += 0.1;
 
   double maxcost;
   MPI_Allreduce(&cost,&maxcost,1,MPI_DOUBLE,MPI_MAX,world);
-  if (maxcost <= 0.0) return;
+  if (maxcost <= 0.1) return;
 
   int nlocal = atom->nlocal;
   double localwt = 0.0;
diff --git a/src/imbalance_var.cpp b/src/imbalance_var.cpp
index 2265e6e4c0..d2a4f0d691 100644
--- a/src/imbalance_var.cpp
+++ b/src/imbalance_var.cpp
@@ -40,10 +40,7 @@ ImbalanceVar::~ImbalanceVar()
 int ImbalanceVar::options(int narg, char **arg)
 {
   if (narg < 1) error->all(FLERR,"Illegal balance weight command");
-
-  int len = strlen(arg[0]) + 1;
-  name = new char[len];
-  memcpy(name,arg[0],len);
+  name = utils::strdup(arg[0]);
   init(0);
 
   return 1;
diff --git a/src/improper_zero.cpp b/src/improper_zero.cpp
index d9f36b8398..f177ff10d2 100644
--- a/src/improper_zero.cpp
+++ b/src/improper_zero.cpp
@@ -27,7 +27,10 @@ using namespace LAMMPS_NS;
 
 /* ---------------------------------------------------------------------- */
 
-ImproperZero::ImproperZero(LAMMPS *lmp) : Improper(lmp), coeffflag(1) {}
+ImproperZero::ImproperZero(LAMMPS *lmp) : Improper(lmp), coeffflag(1)
+{
+  writedata = 1;
+}
 
 /* ---------------------------------------------------------------------- */
 
diff --git a/src/info.cpp b/src/info.cpp
index bf6f14a48a..948073bb10 100644
--- a/src/info.cpp
+++ b/src/info.cpp
@@ -64,9 +64,6 @@
 #endif
 
 namespace LAMMPS_NS {
-// same as in variable.cpp
-enum {INDEX,LOOP,WORLD,UNIVERSE,ULOOP,STRING,GETENV,
-      SCALARFILE,ATOMFILE,FORMAT,EQUAL,ATOM,VECTOR,PYTHON,INTERNAL};
 
 enum {COMPUTES=1<<0,
       DUMPS=1<<1,
@@ -106,9 +103,11 @@ static const int STYLES = ATOM_STYLES | INTEGRATE_STYLES | MINIMIZE_STYLES
 
 using namespace LAMMPS_NS;
 
+// must match enumerator in variable.h
 static const char *varstyles[] = {
   "index", "loop", "world", "universe", "uloop", "string", "getenv",
-  "file", "atomfile", "format", "equal", "atom", "vector", "python", "internal", "(unknown)"};
+  "file", "atomfile", "format", "equal", "atom", "vector", "python",
+  "internal", "(unknown)"};
 
 static const char *mapstyles[] = { "none", "array", "hash", "yes" };
 
@@ -337,6 +336,7 @@ void Info::command(int narg, char **arg)
       mesg = "KOKKOS package API:";
       if (has_accelerator_feature("KOKKOS","api","cuda"))     mesg += " CUDA";
       if (has_accelerator_feature("KOKKOS","api","hip"))      mesg += " HIP";
+      if (has_accelerator_feature("KOKKOS","api","sycl"))     mesg += " SYCL";
       if (has_accelerator_feature("KOKKOS","api","openmp"))   mesg += " OpenMP";
       if (has_accelerator_feature("KOKKOS","api","serial"))   mesg += " Serial";
       if (has_accelerator_feature("KOKKOS","api","pthreads")) mesg += " Pthreads";
@@ -432,7 +432,7 @@ void Info::command(int narg, char **arg)
     fmt::print(out,"Units         = {}\n", update->unit_style);
     fmt::print(out,"Atom style    = {}\n", atom->atom_style);
     fmt::print(out,"Atom map      = {}\n", mapstyles[atom->map_style]);
-    if (atom->molecular > 0) {
+    if (atom->molecular != Atom::ATOMIC) {
       const char *msg;
       msg = (atom->molecular == Atom::TEMPLATE) ? "template" : "standard";
       fmt::print(out,"Molecule type = {}\n",msg);
@@ -447,7 +447,7 @@ void Info::command(int narg, char **arg)
         fmt::print(out," {}", hybrid->keywords[i]);
       fputc('\n',out);
     }
-    if (atom->molecular > 0) {
+    if (atom->molecular != Atom::ATOMIC) {
       const char *msg;
       msg = force->bond_style ? force->bond_style : "none";
       fmt::print(out,"Bonds     = {:12},  types = {:8},  style = {}\n",
@@ -648,14 +648,14 @@ void Info::command(int narg, char **arg)
       fmt::print(out,"Variable[{:3d}]: {:16}  style = {:16}  def =",
                  i,std::string(names[i])+',',
                  std::string(varstyles[style[i]])+',');
-      if (style[i] == INTERNAL) {
+      if (style[i] == Variable::INTERNAL) {
         fmt::print(out,"{:.8}\n",input->variable->dvalue[i]);
         continue;
       }
-      if ((style[i] != LOOP) && (style[i] != ULOOP))
+      if ((style[i] != Variable::LOOP) && (style[i] != Variable::ULOOP))
         ndata = input->variable->num[i];
       for (int j=0; j < ndata; ++j)
-        fmt::print(out," {}",data[i][j]);
+        if (data[i][j]) fmt::print(out," {}",data[i][j]);
       fputs("\n",out);
     }
   }
@@ -1219,6 +1219,9 @@ bool Info::has_accelerator_feature(const std::string &package,
 #endif
 #if defined(KOKKOS_ENABLE_HIP)
       if (setting == "hip") return true;
+#endif
+#if defined(KOKKOS_ENABLE_SYCL)
+      if (setting == "sycl") return true;
 #endif
       return false;
     }
@@ -1316,13 +1319,16 @@ std::string Info::get_os_info()
 std::string Info::get_compiler_info()
 {
   std::string buf;
-#if __clang__
+#if __INTEL_LLVM_COMPILER
+  double version = static_cast<double>(__INTEL_LLVM_COMPILER)*0.01;
+  buf = fmt::format("Intel LLVM C++ {:.1f} / {}", version, __VERSION__);
+#elif __clang__
   buf = fmt::format("Clang C++ {}", __VERSION__);
 #elif __PGI
   buf = fmt::format("PGI C++ {}.{}",__PGIC__,__PGIC_MINOR__);
 #elif __INTEL_COMPILER
   double version = static_cast<double>(__INTEL_COMPILER)*0.01;
-  buf = fmt::format("Intel C++ {:.2f}.{} / {}", version,
+  buf = fmt::format("Intel Classic C++ {:.2f}.{} / {}", version,
                     __INTEL_COMPILER_UPDATE, __VERSION__);
 #elif __GNUC__
   buf = fmt::format("GNU C++ {}",   __VERSION__);
@@ -1449,8 +1455,13 @@ void Info::get_memory_info(double *meminfo)
     meminfo[2] = (double)pmc.PeakWorkingSetSize/1048576.0;
 #else
 #if defined(__linux__)
+#if defined(__GLIBC__) && __GLIBC_PREREQ(2, 33)
+    struct mallinfo2 mi;
+    mi = mallinfo2();
+#else
     struct mallinfo mi;
     mi = mallinfo();
+#endif
     meminfo[1] = (double)mi.uordblks/1048576.0+(double)mi.hblkhd/1048576.0;
 #endif
     struct rusage ru;
diff --git a/src/input.cpp b/src/input.cpp
index df5cf0efbe..9079cdd76c 100644
--- a/src/input.cpp
+++ b/src/input.cpp
@@ -1013,9 +1013,7 @@ void Input::jump()
   if (narg == 2) {
     label_active = 1;
     if (labelstr) delete [] labelstr;
-    int n = strlen(arg[1]) + 1;
-    labelstr = new char[n];
-    strcpy(labelstr,arg[1]);
+    labelstr = utils::strdup(arg[1]);
   }
 }
 
@@ -1076,22 +1074,20 @@ void Input::partition()
   int ilo,ihi;
   utils::bounds(FLERR,arg[1],1,universe->nworlds,ilo,ihi,error);
 
-  // copy original line to copy, since will use strtok() on it
-  // ptr = start of 4th word
+  // new command starts at the 3rd argument,
+  // which must not be another partition command
 
-  strcpy(copy,line);
-  char *ptr = strtok(copy," \t\n\r\f");
-  ptr = strtok(nullptr," \t\n\r\f");
-  ptr = strtok(nullptr," \t\n\r\f");
-  ptr += strlen(ptr) + 1;
-  ptr += strspn(ptr," \t\n\r\f");
+  if (strcmp(arg[2],"partition") == 0)
+    error->all(FLERR,"Illegal partition command");
+
+  char *cmd = strstr(line,arg[2]);
 
   // execute the remaining command line on requested partitions
 
   if (yesflag) {
-    if (universe->iworld+1 >= ilo && universe->iworld+1 <= ihi) one(ptr);
+    if (universe->iworld+1 >= ilo && universe->iworld+1 <= ihi) one(cmd);
   } else {
-    if (universe->iworld+1 < ilo || universe->iworld+1 > ihi) one(ptr);
+    if (universe->iworld+1 < ilo || universe->iworld+1 > ihi) one(cmd);
   }
 }
 
@@ -1254,9 +1250,18 @@ void Input::shell()
     for (int i = 1; i < narg; i++) {
       rv = 0;
 #ifdef _WIN32
-      if (arg[i]) rv = _putenv(arg[i]);
+      if (arg[i]) rv = _putenv(utils::strdup(arg[i]));
 #else
-      if (arg[i]) rv = putenv(arg[i]);
+      if (arg[i]) {
+        std::string vardef(arg[i]);
+        auto found = vardef.find_first_of("=");
+        if (found == std::string::npos) {
+          rv = setenv(vardef.c_str(),"",1);
+        } else {
+          rv = setenv(vardef.substr(0,found).c_str(),
+                      vardef.substr(found+1).c_str(),1);
+        }
+      }
 #endif
       rv = (rv < 0) ? errno : 0;
       MPI_Reduce(&rv,&err,1,MPI_INT,MPI_MAX,0,world);
@@ -1701,6 +1706,9 @@ void Input::pair_coeff()
     error->all(FLERR,"Pair_coeff command before simulation box is defined");
   if (force->pair == nullptr)
     error->all(FLERR,"Pair_coeff command before pair_style is defined");
+  if ((narg < 2) || (force->pair->one_coeff && ((strcmp(arg[0],"*") != 0)
+                                               || (strcmp(arg[1],"*") != 0))))
+    error->all(FLERR,"Incorrect args for pair coefficients");
   force->pair->coeff(narg,arg);
 }
 
@@ -1842,17 +1850,11 @@ void Input::suffix()
 
     if (strcmp(arg[0],"hybrid") == 0) {
       if (narg != 3) error->all(FLERR,"Illegal suffix command");
-      int n = strlen(arg[1]) + 1;
-      lmp->suffix = new char[n];
-      strcpy(lmp->suffix,arg[1]);
-      n = strlen(arg[2]) + 1;
-      lmp->suffix2 = new char[n];
-      strcpy(lmp->suffix2,arg[2]);
+      lmp->suffix = utils::strdup(arg[1]);
+      lmp->suffix2 = utils::strdup(arg[2]);
     } else {
       if (narg != 1) error->all(FLERR,"Illegal suffix command");
-      int n = strlen(arg[0]) + 1;
-      lmp->suffix = new char[n];
-      strcpy(lmp->suffix,arg[0]);
+      lmp->suffix = utils::strdup(arg[0]);
     }
   }
 }
diff --git a/src/input.h b/src/input.h
index a86b10a686..809a7a5f94 100644
--- a/src/input.h
+++ b/src/input.h
@@ -82,6 +82,7 @@ class Input : protected Pointers {
   void log();
   void next_command();
   void partition();
+  void plugin();
   void print();
   void python();
   void quit();
diff --git a/src/kspace.cpp b/src/kspace.cpp
index 5556a5e8d0..f44cc42aaf 100644
--- a/src/kspace.cpp
+++ b/src/kspace.cpp
@@ -564,9 +564,9 @@ void KSpace::modify_params(int narg, char **arg)
       iarg += 2;
     } else if (strcmp(arg[iarg],"kmax/ewald") == 0) {
       if (iarg+4 > narg) error->all(FLERR,"Illegal kspace_modify command");
-      kx_ewald = atoi(arg[iarg+1]);
-      ky_ewald = atoi(arg[iarg+2]);
-      kz_ewald = atoi(arg[iarg+3]);
+      kx_ewald = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
+      ky_ewald = utils::inumeric(FLERR,arg[iarg+2],false,lmp);
+      kz_ewald = utils::inumeric(FLERR,arg[iarg+3],false,lmp);
       if (kx_ewald < 0 || ky_ewald < 0 || kz_ewald < 0)
         error->all(FLERR,"Bad kspace_modify kmax/ewald parameter");
       if (kx_ewald > 0 && ky_ewald > 0 && kz_ewald > 0)
@@ -583,15 +583,15 @@ void KSpace::modify_params(int narg, char **arg)
       iarg += 2;
     } else if (strcmp(arg[iarg],"force/disp/real") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
-      accuracy_real_6 = atof(arg[iarg+1]);
+      accuracy_real_6 = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"force/disp/kspace") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
-      accuracy_kspace_6 = atof(arg[iarg+1]);
+      accuracy_kspace_6 = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       iarg += 2;
     } else if (strcmp(arg[iarg],"eigtol") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal kspace_modify command");
-      splittol = atof(arg[iarg+1]);
+      splittol = utils::numeric(FLERR,arg[iarg+1],false,lmp);
       if (splittol >= 1.0)
         error->all(FLERR,"Kspace_modify eigtol must be smaller than one");
       iarg += 2;
diff --git a/src/lammps.cpp b/src/lammps.cpp
index 6734fbd209..277ec4414f 100644
--- a/src/lammps.cpp
+++ b/src/lammps.cpp
@@ -842,12 +842,12 @@ void LAMMPS::post_create()
     if (strcmp(suffix,"omp") == 0 && !modify->check_package("OMP"))
       error->all(FLERR,"Using suffix omp without USER-OMP package installed");
 
-    if (strcmp(suffix,"gpu") == 0) input->one("package gpu 1");
+    if (strcmp(suffix,"gpu") == 0) input->one("package gpu 0");
     if (strcmp(suffix,"intel") == 0) input->one("package intel 1");
     if (strcmp(suffix,"omp") == 0) input->one("package omp 0");
 
     if (suffix2) {
-      if (strcmp(suffix2,"gpu") == 0) input->one("package gpu 1");
+      if (strcmp(suffix2,"gpu") == 0) input->one("package gpu 0");
       if (strcmp(suffix2,"intel") == 0) input->one("package intel 1");
       if (strcmp(suffix2,"omp") == 0) input->one("package omp 0");
     }
diff --git a/src/lammpsplugin.h b/src/lammpsplugin.h
new file mode 100644
index 0000000000..1baed9799d
--- /dev/null
+++ b/src/lammpsplugin.h
@@ -0,0 +1,48 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifndef LMP_LAMMPSPLUGIN_H
+#define LMP_LAMMPSPLUGIN_H
+
+// C style API and data structure required for dynamic loading
+
+extern "C" {
+
+  typedef void *(lammpsplugin_factory1)(void *);
+  typedef void *(lammpsplugin_factory2)(void *, int, char **);
+  typedef void (lammpsplugin_factory3)(void *, int, char **);
+
+  typedef struct {
+    const char *version;
+    const char *style;
+    const char *name;
+    const char *info;
+    const char *author;
+    union {
+      lammpsplugin_factory1 *v1;
+      lammpsplugin_factory2 *v2;
+      lammpsplugin_factory3 *v3;
+    } creator;
+    void *handle;
+  } lammpsplugin_t;
+
+  typedef void (*lammpsplugin_regfunc)(lammpsplugin_t *, void *);
+  typedef void (*lammpsplugin_initfunc)(void *, void *, void *);
+
+  // prototype for initializer function required
+  // to load a plugin; uses C bindings
+
+  void lammpsplugin_init(void *, void *, void *);
+}
+
+#endif
diff --git a/src/library.cpp b/src/library.cpp
index 71bf205d90..300aafc293 100644
--- a/src/library.cpp
+++ b/src/library.cpp
@@ -31,13 +31,18 @@
 #include "group.h"
 #include "info.h"
 #include "input.h"
+#include "integrate.h"
 #include "memory.h"
 #include "modify.h"
 #include "molecule.h"
 #include "neigh_list.h"
 #include "neighbor.h"
 #include "region.h"
+#include "respa.h"
 #include "output.h"
+#if defined(LMP_PLUGIN)
+#include "plugin.h"
+#endif
 #include "thermo.h"
 #include "timer.h"
 #include "universe.h"
@@ -444,27 +449,14 @@ is passed to :cpp:func:`lammps_commands_string` for processing.
 
 void lammps_commands_list(void *handle, int ncmd, const char **cmds)
 {
-  LAMMPS *lmp = (LAMMPS *) handle;
-
-  int n = ncmd+1;
-  for (int i = 0; i < ncmd; i++) n += strlen(cmds[i]);
-
-  char *str = (char *) lmp->memory->smalloc(n,"lib/commands/list:str");
-  str[0] = '\0';
-  n = 0;
+  std::string allcmds;
 
   for (int i = 0; i < ncmd; i++) {
-    strcpy(&str[n],cmds[i]);
-    n += strlen(cmds[i]);
-    if (str[n-1] != '\n') {
-      str[n] = '\n';
-      str[n+1] = '\0';
-      n++;
-    }
+    allcmds.append(cmds[i]);
+    if (allcmds.empty() || (allcmds.back() != '\n')) allcmds.append(1,'\n');
   }
 
-  lammps_commands_string(handle,str);
-  lmp->memory->sfree(str);
+  lammps_commands_string(handle,allcmds.c_str());
 }
 
 /* ---------------------------------------------------------------------- */
@@ -495,11 +487,15 @@ void lammps_commands_string(void *handle, const char *str)
 {
   LAMMPS *lmp = (LAMMPS *) handle;
 
-  // make copy of str so can strtok() it
+  // copy str and convert from CR-LF (DOS-style) to LF (Unix style) line
+  int n = strlen(str);
+  char *ptr, *copy = new char[n+1];
 
-  int n = strlen(str) + 1;
-  char *copy = new char[n];
-  strcpy(copy,str);
+  for (ptr = copy; *str != '\0'; ++str) {
+    if ((str[0] == '\r') && (str[1] == '\n')) continue;
+    *ptr++ = *str;
+  }
+  *ptr = '\0';
 
   BEGIN_CAPTURE
   {
@@ -507,8 +503,9 @@ void lammps_commands_string(void *handle, const char *str)
       lmp->error->all(FLERR,"Library error: issuing LAMMPS command during run");
     }
 
-    char *ptr = copy;
-    for (int i=0; i < n-1; ++i) {
+    n = strlen(copy);
+    ptr = copy;
+    for (int i=0; i < n; ++i) {
 
       // handle continuation character as last character in line or string
       if ((copy[i] == '&') && (copy[i+1] == '\n'))
@@ -987,17 +984,19 @@ to then decide how to cast the (void*) pointer and access the data.
 
 \endverbatim
  *
- * \param  handle   pointer to a previously created LAMMPS instance
+ * \param  handle   pointer to a previously created LAMMPS instance (unused)
  * \param  name     string with the name of the extracted property
  * \return          integer constant encoding the data type of the property
  *                  or -1 if not found. */
 
-int lammps_extract_global_datatype(void *handle, const char *name)
+int lammps_extract_global_datatype(void * /*handle*/, const char *name)
 {
   if (strcmp(name,"dt") == 0) return LAMMPS_DOUBLE;
   if (strcmp(name,"ntimestep") == 0) return LAMMPS_BIGINT;
   if (strcmp(name,"atime") == 0) return LAMMPS_DOUBLE;
   if (strcmp(name,"atimestep") == 0) return LAMMPS_BIGINT;
+  if (strcmp(name,"respa_levels") == 0) return LAMMPS_INT;
+  if (strcmp(name,"respa_dt") == 0) return LAMMPS_DOUBLE;
 
   if (strcmp(name,"boxlo") == 0) return LAMMPS_DOUBLE;
   if (strcmp(name,"boxhi") == 0) return LAMMPS_DOUBLE;
@@ -1124,6 +1123,14 @@ report the "native" data type.  The following tables are provided:
      - bigint
      - 1
      - the number of the timestep when "atime" was last updated.
+   * - respa_levels
+     - int
+     - 1
+     - number of r-RESPA levels. See :doc:`run_style`.
+   * - respa_dt
+     - double
+     - number of r-RESPA levels
+     - length of the time steps with r-RESPA. See :doc:`run_style`.
 
 .. _extract_box_settings:
 
@@ -1374,12 +1381,22 @@ void *lammps_extract_global(void *handle, const char *name)
   if (strcmp(name,"atime") == 0) return (void *) &lmp->update->atime;
   if (strcmp(name,"atimestep") == 0) return (void *) &lmp->update->atimestep;
 
+  if (utils::strmatch(lmp->update->integrate_style,"^respa")) {
+    Respa *respa = (Respa *)lmp->update->integrate;
+    if (strcmp(name,"respa_levels") == 0) return (void *) &respa->nlevels;
+    if (strcmp(name,"respa_dt") == 0) return (void *) respa->step;
+  }
   if (strcmp(name,"boxlo") == 0) return (void *) lmp->domain->boxlo;
   if (strcmp(name,"boxhi") == 0) return (void *) lmp->domain->boxhi;
   if (strcmp(name,"sublo") == 0) return (void *) lmp->domain->sublo;
   if (strcmp(name,"subhi") == 0) return (void *) lmp->domain->subhi;
-  if (strcmp(name,"sublo_lambda") == 0) return (void *) lmp->domain->sublo_lamda;
-  if (strcmp(name,"subhi_lambda") == 0) return (void *) lmp->domain->subhi_lamda;
+  // these are only valid for a triclinic cell
+  if (lmp->domain->triclinic) {
+    if (strcmp(name,"sublo_lambda") == 0)
+      return (void *) lmp->domain->sublo_lamda;
+    if (strcmp(name,"subhi_lambda") == 0)
+      return (void *) lmp->domain->subhi_lamda;
+  }
   if (strcmp(name,"boxxlo") == 0) return (void *) &lmp->domain->boxlo[0];
   if (strcmp(name,"boxxhi") == 0) return (void *) &lmp->domain->boxhi[0];
   if (strcmp(name,"boxylo") == 0) return (void *) &lmp->domain->boxlo[1];
@@ -1598,7 +1615,7 @@ lists the available options.
  * \return         pointer (cast to ``void *``) to the location of the
  *                 requested data or ``NULL`` if not found. */
 
-void *lammps_extract_compute(void *handle, char *id, int style, int type)
+void *lammps_extract_compute(void *handle, const char *id, int style, int type)
 {
   LAMMPS *lmp = (LAMMPS *) handle;
 
@@ -1784,7 +1801,7 @@ The following table lists the available options.
  * \return         pointer (cast to ``void *``) to the location of the
  *                 requested data or ``NULL`` if not found. */
 
-void *lammps_extract_fix(void *handle, char *id, int style, int type,
+void *lammps_extract_fix(void *handle, const char *id, int style, int type,
                          int nrow, int ncol)
 {
   LAMMPS *lmp = (LAMMPS *) handle;
@@ -3805,8 +3822,8 @@ X(1),Y(1),Z(1),X(2),Y(2),Z(2),...,X(N),Y(N),Z(N).
  * \return          number of atoms created on success;
                     -1 on failure (no box, no atom IDs, etc.) */
 
-int lammps_create_atoms(void *handle, int n, tagint *id, int *type,
-                        double *x, double *v, imageint *image,
+int lammps_create_atoms(void *handle, int n, const tagint *id, const int *type,
+                        const double *x, const double *v, const imageint *image,
                         int bexpand)
 {
   LAMMPS *lmp = (LAMMPS *) handle;
@@ -3842,13 +3859,17 @@ int lammps_create_atoms(void *handle, int n, tagint *id, int *type,
 
     int nlocal_prev = nlocal;
     double xdata[3];
+    imageint idata, *img;
 
     for (int i = 0; i < n; i++) {
       xdata[0] = x[3*i];
       xdata[1] = x[3*i+1];
       xdata[2] = x[3*i+2];
-      imageint * img = image ? image + i : nullptr;
-      tagint     tag = id    ? id[i]     : 0;
+      if (image) {
+        idata = image[i];
+        img = &idata;
+      } else img = nullptr;
+      const tagint tag = id ? id[i] : 0;
 
       // create atom only on MPI rank that would own it
 
@@ -3900,40 +3921,43 @@ int lammps_create_atoms(void *handle, int n, tagint *id, int *type,
 // Library functions for accessing neighbor lists
 // ----------------------------------------------------------------------
 
-/** Find neighbor list index of pair style neighbor list
+/** Find index of a neighbor list requested by a pair style
  *
- * Try finding pair instance that matches style. If exact is set, the pair must
- * match style exactly. If exact is 0, style must only be contained. If pair is
- * of style pair/hybrid, style is instead matched the nsub-th hybrid sub-style.
+ * This function determines which of the available neighbor lists for
+ * pair styles matches the given conditions.  It first matches the style
+ * name. If exact is 1 the name must match exactly, if exact is 0, a
+ * regular expression or sub-string match is done.  If the pair style is
+ * hybrid or hybrid/overlay the style is matched against the sub styles
+ * instead.
+ * If a the same pair style is used multiple times as a sub-style, the
+ * nsub argument must be > 0 and represents the nth instance of the sub-style
+ * (same as for the pair_coeff command, for example).  In that case
+ * nsub=0 will not produce a match and this function will return -1.
  *
- * Once the pair instance has been identified, multiple neighbor list requests
- * may be found. Every neighbor list is uniquely identified by its request
- * index. Thus, providing this request index ensures that the correct neighbor
- * list index is returned.
+ * The final condition to be checked is the request ID (reqid).  This
+ * will normally be 0, but some pair styles request multiple neighbor
+ * lists and set the request ID to a value > 0.
  *
  * \param  handle   pointer to a previously created LAMMPS instance cast to ``void *``.
  * \param  style    String used to search for pair style instance
  * \param  exact    Flag to control whether style should match exactly or only
- *                  must be contained in pair style name
- * \param  nsub     match nsub-th hybrid sub-style
- * \param  request  request index that specifies which neighbor list should be
- *                  returned, in case there are multiple neighbor lists requests
- *                  for the found pair style
+ *                  a regular expression / sub-string match is applied.
+ * \param  nsub     match nsub-th hybrid sub-style instance of the same style
+ * \param  reqid    request id to identify neighbor list in case there are
+ *                  multiple requests from the same pair style instance
  * \return          return neighbor list index if found, otherwise -1 */
 
-int lammps_find_pair_neighlist(void* handle, char * style, int exact, int nsub, int request) {
-  LAMMPS *  lmp = (LAMMPS *) handle;
-  Pair* pair = lmp->force->pair_match(style, exact, nsub);
+int lammps_find_pair_neighlist(void *handle, const char *style, int exact, int nsub, int reqid) {
+  LAMMPS *lmp = (LAMMPS *) handle;
+  Pair *pair = lmp->force->pair_match(style, exact, nsub);
 
   if (pair != nullptr) {
     // find neigh list
     for (int i = 0; i < lmp->neighbor->nlist; i++) {
-      NeighList * list = lmp->neighbor->lists[i];
-      if (list->requestor_type != NeighList::PAIR || pair != list->requestor) continue;
-
-      if (list->index == request) {
-          return i;
-      }
+      NeighList *list = lmp->neighbor->lists[i];
+      if ( (list->requestor_type == NeighList::PAIR)
+           && (pair == list->requestor)
+           && (list->id == reqid) ) return i;
     }
   }
   return -1;
@@ -3941,74 +3965,60 @@ int lammps_find_pair_neighlist(void* handle, char * style, int exact, int nsub,
 
 /* ---------------------------------------------------------------------- */
 
-/** Find neighbor list index of fix neighbor list
+/** Find index of a neighbor list requested by a fix
+ *
+ * The neighbor list request from a fix is identified by the fix ID and
+ * the request ID.  The request ID is typically 0, but will be > 0 in
+ * case a fix has multiple neighbor list requests.
  *
  * \param handle   pointer to a previously created LAMMPS instance cast to ``void *``.
  * \param id       Identifier of fix instance
- * \param request  request index that specifies which request should be returned,
- *                 in case there are multiple neighbor lists for this fix
+ * \param reqid    request id to identify neighbor list in case there are
+ *                 multiple requests from the same fix
  * \return         return neighbor list index if found, otherwise -1  */
 
-int lammps_find_fix_neighlist(void* handle, char *id, int request) {
-  LAMMPS *  lmp = (LAMMPS *) handle;
-  Fix* fix = nullptr;
-  const int nfix = lmp->modify->nfix;
+int lammps_find_fix_neighlist(void *handle, const char *id, int reqid) {
+  LAMMPS *lmp = (LAMMPS *) handle;
+  const int ifix = lmp->modify->find_fix(id);
+  if (ifix < 0) return -1;
 
-  // find fix with name
-  for (int ifix = 0; ifix < nfix; ifix++) {
-    if (strcmp(lmp->modify->fix[ifix]->id, id) == 0) {
-        fix = lmp->modify->fix[ifix];
-        break;
-    }
-  }
-
-  if (fix != nullptr) {
-    // find neigh list
-    for (int i = 0; i < lmp->neighbor->nlist; i++) {
-      NeighList * list = lmp->neighbor->lists[i];
-      if (list->requestor_type != NeighList::FIX || fix != list->requestor) continue;
-
-      if (list->index == request) {
-          return i;
-      }
-    }
+  Fix *fix = lmp->modify->fix[ifix];
+  // find neigh list
+  for (int i = 0; i < lmp->neighbor->nlist; i++) {
+    NeighList *list = lmp->neighbor->lists[i];
+    if ( (list->requestor_type == NeighList::FIX)
+         && (fix == list->requestor)
+         && (list->id == reqid) ) return i;
   }
   return -1;
 }
 
 /* ---------------------------------------------------------------------- */
 
-/** Find neighbor list index of compute neighbor list
+/** Find index of a neighbor list requested by a compute
+ *
+ * The neighbor list request from a compute is identified by the compute
+ * ID and the request ID.  The request ID is typically 0, but will be
+ * > 0 in case a compute has multiple neighbor list requests.
  *
  * \param handle   pointer to a previously created LAMMPS instance cast to ``void *``.
- * \param id       Identifier of fix instance
- * \param request  request index that specifies which request should be returned,
- *                 in case there are multiple neighbor lists for this fix
+ * \param id       Identifier of compute instance
+ * \param reqid    request id to identify neighbor list in case there are
+ *                 multiple requests from the same compute
  * \return         return neighbor list index if found, otherwise -1 */
 
-int lammps_find_compute_neighlist(void* handle, char *id, int request) {
-  LAMMPS *  lmp = (LAMMPS *) handle;
-  Compute* compute = nullptr;
-  const int ncompute = lmp->modify->ncompute;
+int lammps_find_compute_neighlist(void* handle, const char *id, int reqid) {
+  LAMMPS *lmp = (LAMMPS *) handle;
+  const int icompute = lmp->modify->find_compute(id);
+  if (icompute < 0) return -1;
 
-  // find compute with name
-  for (int icompute = 0; icompute < ncompute; icompute++) {
-    if (strcmp(lmp->modify->compute[icompute]->id, id) == 0) {
-        compute = lmp->modify->compute[icompute];
-        break;
-    }
-  }
-
-  if (compute != nullptr) {
-    // find neigh list
-    for (int i = 0; i < lmp->neighbor->nlist; i++) {
-      NeighList * list = lmp->neighbor->lists[i];
-      if (list->requestor_type != NeighList::COMPUTE || compute != list->requestor) continue;
-
-      if (list->index == request) {
-          return i;
-      }
-    }
+  Compute *compute = lmp->modify->compute[icompute];
+  // find neigh list
+  for (int i = 0; i < lmp->neighbor->nlist; i++) {
+    NeighList * list = lmp->neighbor->lists[i];
+    if ( (list->requestor_type == NeighList::COMPUTE)
+         && (compute == list->requestor)
+         && (list->id == reqid) ) return i;
   }
   return -1;
 }
@@ -4128,16 +4138,18 @@ void lammps_get_os_info(char *buffer, int buf_size)
 /* ---------------------------------------------------------------------- */
 
 /** This function is used to query whether LAMMPS was compiled with
- *  a real MPI library or in serial.
+ *  a real MPI library or in serial. For the real MPI library it
+ *  reports the size of the MPI communicator in bytes (4 or 8),
+ *  which allows to check for compatibility with a hosting code.
  *
- * \return 0 when compiled with MPI STUBS, otherwise 1 */
+ * \return 0 when compiled with MPI STUBS, otherwise the MPI_Comm size in bytes */
 
 int lammps_config_has_mpi_support()
 {
 #ifdef MPI_STUBS
   return 0;
 #else
-  return 1;
+  return sizeof(MPI_Comm);
 #endif
 }
 
@@ -4579,6 +4591,65 @@ int lammps_id_name(void *handle, const char *category, int idx,
   return 0;
 }
 
+/* ---------------------------------------------------------------------- */
+
+/** Count the number of loaded plugins
+ *
+\verbatim embed:rst
+This function counts how many plugins are currently loaded.
+
+.. versionadded:: 10Mar2021
+
+\endverbatim
+ *
+ * \return number of loaded plugins
+ */
+int lammps_plugin_count()
+{
+#if defined(LMP_PLUGIN)
+  return plugin_get_num_plugins();
+#else
+  return 0;
+#endif
+}
+
+/* ---------------------------------------------------------------------- */
+
+/** Look up the info of a loaded plugin by its index in the list of plugins
+ *
+\verbatim embed:rst
+This function copies the name of the *style* plugin with the index
+*idx* into the provided C-style string buffer.  The length of the buffer
+must be provided as *buf_size* argument.  If the name of the style
+exceeds the length of the buffer, it will be truncated accordingly.
+If the index is out of range, the function returns 0 and *buffer* is
+set to an empty string, otherwise 1.
+
+.. versionadded:: 10Mar2021
+
+\endverbatim
+ *
+ * \param  idx       index of the plugin in the list all or *style* plugins
+ * \param  stylebuf  string buffer to copy the style of the plugin to
+ * \param  namebuf   string buffer to copy the name of the plugin to
+ * \param  buf_size  size of the provided string buffers
+ * \return 1 if successful, otherwise 0
+ */
+int lammps_plugin_name(int idx, char *stylebuf, char *namebuf, int buf_size)
+{
+#if defined(LMP_PLUGIN)
+  stylebuf[0] = namebuf[0] = '\0';
+
+  const lammpsplugin_t *plugin = plugin_get_info(idx);
+  if (plugin) {
+    strncpy(stylebuf,plugin->style,buf_size);
+    strncpy(namebuf,plugin->name,buf_size);
+    return 1;
+  }
+#endif
+  return 0;
+}
+
 // ----------------------------------------------------------------------
 // utility functions
 // ----------------------------------------------------------------------
@@ -4663,19 +4734,14 @@ void lammps_set_fix_external_callback(void *handle, char *id, FixExternalFnPtr c
   BEGIN_CAPTURE
   {
     int ifix = lmp->modify->find_fix(id);
-    if (ifix < 0) {
-      char str[128];
-      snprintf(str, 128, "Can not find fix with ID '%s'!", id);
-      lmp->error->all(FLERR,str);
-    }
+    if (ifix < 0)
+      lmp->error->all(FLERR,fmt::format("Cannot find fix with ID '{}'!", id));
 
     Fix *fix = lmp->modify->fix[ifix];
 
-    if (strcmp("external",fix->style) != 0) {
-      char str[128];
-      snprintf(str, 128, "Fix '%s' is not of style external!", id);
-      lmp->error->all(FLERR,str);
-    }
+    if (strcmp("external",fix->style) != 0)
+      lmp->error->all(FLERR,fmt::format("Fix '{}' is not of style "
+                                        "external!", id));
 
     FixExternal * fext = (FixExternal*) fix;
     fext->set_callback(callback, caller);
diff --git a/src/library.h b/src/library.h
index d98bf426b3..8db19f7eb2 100644
--- a/src/library.h
+++ b/src/library.h
@@ -138,8 +138,8 @@ void  *lammps_extract_atom(void *handle, const char *name);
  * Library functions to access data from computes, fixes, variables in LAMMPS
  * ---------------------------------------------------------------------- */
 
-void *lammps_extract_compute(void *handle, char *id, int, int);
-void *lammps_extract_fix(void *handle, char *, int, int, int, int);
+void *lammps_extract_compute(void *handle, const char *, int, int);
+void *lammps_extract_fix(void *handle, const char *, int, int, int, int);
 void *lammps_extract_variable(void *handle, const char *, const char *);
 int   lammps_set_variable(void *, char *, char *);
 
@@ -160,20 +160,20 @@ void lammps_scatter(void *handle, char *name, int type, int count, void *data);
 void lammps_scatter_subset(void *handle, char *name, int type, int count, int ndata, int *ids, void *data);
 
 #if !defined(LAMMPS_BIGBIG)
-int    lammps_create_atoms(void *handle, int n, int *id, int *type,
-                           double *x, double *v, int *image, int bexpand);
+int    lammps_create_atoms(void *handle, int n, const int *id, const int *type,
+                           const double *x, const double *v, const int *image, int bexpand);
 #else
-int    lammps_create_atoms(void *handle, int n, int64_t *id, int *type,
-                           double *x, double *v, int64_t* image, int bexpand);
+int    lammps_create_atoms(void *handle, int n, const int64_t *id, const int *type,
+                           const double *x, const double *v, const int64_t* image, int bexpand);
 #endif
 
 /* ----------------------------------------------------------------------
  * Library functions for accessing neighbor lists
  * ---------------------------------------------------------------------- */
 
-int lammps_find_pair_neighlist(void *handle, char *style, int exact, int nsub, int request);
-int lammps_find_fix_neighlist(void *handle, char *id, int request);
-int lammps_find_compute_neighlist(void *handle, char *id, int request);
+int lammps_find_pair_neighlist(void *handle, const char *style, int exact, int nsub, int request);
+int lammps_find_fix_neighlist(void *handle, const char *id, int request);
+int lammps_find_compute_neighlist(void *handle, const char *id, int request);
 int lammps_neighlist_num_elements(void *handle, int idx);
 void lammps_neighlist_element_neighbors(void *handle, int idx, int element, int *iatom, int *numneigh, int **neighbors);
 
@@ -205,6 +205,9 @@ int lammps_has_id(void *, const char *, const char *);
 int lammps_id_count(void *, const char *);
 int lammps_id_name(void *, const char *, int, char *, int);
 
+int lammps_plugin_count();
+int lammps_plugin_name(int, char *, char *, int);
+
 /* ----------------------------------------------------------------------
  * Utility functions
  * ---------------------------------------------------------------------- */
diff --git a/src/lmptype.h b/src/lmptype.h
index 264b93a329..3e6f90f58e 100644
--- a/src/lmptype.h
+++ b/src/lmptype.h
@@ -242,7 +242,7 @@ The typecasts prevent compiler warnings about possible truncation issues.
 
 // define stack variable alignment
 
-#if defined(__INTEL_COMPILER)
+#if defined(__INTEL_LLVM_COMPILER) || defined(__INTEL_COMPILER)
 #define _alignvar(expr,val) __declspec(align(val)) expr
 #elif defined(__GNUC__)
 #define _alignvar(expr,val) expr __attribute((aligned(val)))
@@ -252,7 +252,7 @@ The typecasts prevent compiler warnings about possible truncation issues.
 
 // declaration to lift aliasing restrictions
 
-#if defined(__INTEL_COMPILER)
+#if defined(__INTEL_LLVM_COMPILER) || defined(__INTEL_COMPILER)
 #define _noalias restrict
 #elif defined(__GNUC__)
 #define _noalias __restrict
diff --git a/src/main.cpp b/src/main.cpp
index 582de6999c..26f12683b9 100644
--- a/src/main.cpp
+++ b/src/main.cpp
@@ -58,11 +58,21 @@ int main(int argc, char **argv)
     MPI_Barrier(MPI_COMM_WORLD);
     MPI_Finalize();
     exit(1);
+  } catch(fmt::format_error &fe) {
+    fprintf(stderr,"fmt::format_error: %s\n", fe.what());
+    MPI_Abort(MPI_COMM_WORLD, 1);
+    exit(1);
   }
 #else
-  LAMMPS *lammps = new LAMMPS(argc,argv,MPI_COMM_WORLD);
-  lammps->input->file();
-  delete lammps;
+  try {
+    LAMMPS *lammps = new LAMMPS(argc,argv,MPI_COMM_WORLD);
+    lammps->input->file();
+    delete lammps;
+  } catch(fmt::format_error &fe) {
+    fprintf(stderr,"fmt::format_error: %s\n", fe.what());
+    MPI_Abort(MPI_COMM_WORLD, 1);
+    exit(1);
+  }
 #endif
   MPI_Barrier(MPI_COMM_WORLD);
   MPI_Finalize();
diff --git a/src/min.cpp b/src/min.cpp
index ca0d508e95..80400f538c 100644
--- a/src/min.cpp
+++ b/src/min.cpp
@@ -304,7 +304,7 @@ void Min::setup(int flag)
   if (pair_compute_flag) force->pair->compute(eflag,vflag);
   else if (force->pair) force->pair->compute_dummy(eflag,vflag);
 
-  if (atom->molecular) {
+  if (atom->molecular != Atom::ATOMIC) {
     if (force->bond) force->bond->compute(eflag,vflag);
     if (force->angle) force->angle->compute(eflag,vflag);
     if (force->dihedral) force->dihedral->compute(eflag,vflag);
@@ -386,7 +386,7 @@ void Min::setup_minimal(int flag)
   if (pair_compute_flag) force->pair->compute(eflag,vflag);
   else if (force->pair) force->pair->compute_dummy(eflag,vflag);
 
-  if (atom->molecular) {
+  if (atom->molecular != Atom::ATOMIC) {
     if (force->bond) force->bond->compute(eflag,vflag);
     if (force->angle) force->angle->compute(eflag,vflag);
     if (force->dihedral) force->dihedral->compute(eflag,vflag);
@@ -558,7 +558,7 @@ double Min::energy_force(int resetflag)
     timer->stamp(Timer::PAIR);
   }
 
-  if (atom->molecular) {
+  if (atom->molecular != Atom::ATOMIC) {
     if (force->bond) force->bond->compute(eflag,vflag);
     if (force->angle) force->angle->compute(eflag,vflag);
     if (force->dihedral) force->dihedral->compute(eflag,vflag);
diff --git a/src/modify.cpp b/src/modify.cpp
index 0b6a6ca823..79a0ecd41f 100644
--- a/src/modify.cpp
+++ b/src/modify.cpp
@@ -995,18 +995,14 @@ void Modify::replace_fix(const char *replaceID,
   if (jfix >= 0) error->all(FLERR,"Replace_fix ID is already in use");
 
   delete [] fix[ifix]->id;
-  int n = strlen(arg[0]) + 1;
-  fix[ifix]->id = new char[n];
-  strcpy(fix[ifix]->id,arg[0]);
+  fix[ifix]->id = utils::strdup(arg[0]);
 
   int jgroup = group->find(arg[1]);
   if (jgroup == -1) error->all(FLERR,"Could not find replace_fix group ID");
   fix[ifix]->igroup = jgroup;
 
   delete [] fix[ifix]->style;
-  n = strlen(arg[2]) + 1;
-  fix[ifix]->style = new char[n];
-  strcpy(fix[ifix]->style,arg[2]);
+  fix[ifix]->style = utils::strdup(arg[2]);
 
   // invoke add_fix
   // it will find and overwrite the replaceID fix
@@ -1073,10 +1069,12 @@ void Modify::delete_fix(const std::string &id)
 
 void Modify::delete_fix(int ifix)
 {
-  if (fix[ifix]) delete fix[ifix];
-  atom->update_callback(ifix);
+  if ((ifix < 0) || (ifix >= nfix)) return;
 
-  // move other Fixes and fmask down in list one slot
+  // delete instance and move other Fixes and fmask down in list one slot
+
+  delete fix[ifix];
+  atom->update_callback(ifix);
 
   for (int i = ifix+1; i < nfix; i++) fix[i-1] = fix[i];
   for (int i = ifix+1; i < nfix; i++) fmask[i-1] = fmask[i];
@@ -1103,11 +1101,9 @@ int Modify::find_fix(const std::string &id)
 
 int Modify::find_fix_by_style(const char *style)
 {
-  int ifix;
-  for (ifix = 0; ifix < nfix; ifix++)
-    if (utils::strmatch(fix[ifix]->style,style)) break;
-  if (ifix == nfix) return -1;
-  return ifix;
+  for (int ifix = 0; ifix < nfix; ifix++)
+    if (utils::strmatch(fix[ifix]->style,style)) return ifix;
+  return -1;
 }
 
 /* ----------------------------------------------------------------------
@@ -1330,10 +1326,16 @@ void Modify::delete_compute(const std::string &id)
 {
   int icompute = find_compute(id);
   if (icompute < 0) error->all(FLERR,"Could not find compute ID to delete");
+  delete_compute(icompute);
+}
+
+void Modify::delete_compute(int icompute)
+{
+  if ((icompute < 0) || (icompute >= ncompute)) return;
+
+  // delete and move other Computes down in list one slot
+
   delete compute[icompute];
-
-  // move other Computes down in list one slot
-
   for (int i = icompute+1; i < ncompute; i++) compute[i-1] = compute[i];
   ncompute--;
 }
@@ -1351,6 +1353,18 @@ int Modify::find_compute(const std::string &id)
   return -1;
 }
 
+/* ----------------------------------------------------------------------
+   find a compute by style
+   return index of compute or -1 if not found
+------------------------------------------------------------------------- */
+
+int Modify::find_compute_by_style(const char *style)
+{
+  for (int icompute = 0; icompute < ncompute; icompute++)
+    if (utils::strmatch(compute[icompute]->style,style)) return icompute;
+  return -1;
+}
+
 /* ----------------------------------------------------------------------
    clear invoked flag of all computes
    called everywhere that computes are used, before computes are invoked
diff --git a/src/modify.h b/src/modify.h
index ba8efd6525..0f4f7e32d2 100644
--- a/src/modify.h
+++ b/src/modify.h
@@ -109,21 +109,24 @@ class Modify : protected Pointers {
   void delete_fix(int);
   int find_fix(const std::string &);
   int find_fix_by_style(const char *);
-  int check_package(const char *);
-  int check_rigid_group_overlap(int);
-  int check_rigid_region_overlap(int, class Region *);
-  int check_rigid_list_overlap(int *);
 
   void add_compute(int, char **, int trysuffix=1);
   void add_compute(const std::string &, int trysuffix=1);
   void modify_compute(int, char **);
   void delete_compute(const std::string &);
+  void delete_compute(int);
   int find_compute(const std::string &);
+  int find_compute_by_style(const char *);
 
   void clearstep_compute();
   void addstep_compute(bigint);
   void addstep_compute_all(bigint);
 
+  int check_package(const char *);
+  int check_rigid_group_overlap(int);
+  int check_rigid_region_overlap(int, class Region *);
+  int check_rigid_list_overlap(int *);
+
   void write_restart(FILE *);
   int read_restart(FILE *);
   void restart_deallocate(int);
diff --git a/src/molecule.cpp b/src/molecule.cpp
index 5d71db68e6..644e3ff79c 100644
--- a/src/molecule.cpp
+++ b/src/molecule.cpp
@@ -55,14 +55,10 @@ Molecule::Molecule(LAMMPS *lmp, int narg, char **arg, int &index) :
 
   if (index >= narg) error->all(FLERR,"Illegal molecule command");
 
-  int n = strlen(arg[0]) + 1;
-  id = new char[n];
-  strcpy(id,arg[0]);
-
-  for (int i = 0; i < n-1; i++)
-    if (!isalnum(id[i]) && id[i] != '_')
-      error->all(FLERR,"Molecule template ID must be "
-                 "alphanumeric or underscore characters");
+  id = utils::strdup(arg[0]);
+  if (!utils::is_id(id))
+    error->all(FLERR,"Molecule template ID must have only "
+               "alphanumeric or underscore characters");
 
   // parse args until reach unknown arg (next file)
 
@@ -129,16 +125,21 @@ Molecule::Molecule(LAMMPS *lmp, int narg, char **arg, int &index) :
 
   initialize();
 
-  // scan file for sizes of all fields and allocate them
+  // scan file for sizes of all fields and allocate storage for them
 
-  if (me == 0) open(arg[ifile]);
+  if (me == 0) {
+    fp = fopen(arg[ifile],"r");
+    if (fp == nullptr)
+      error->one(FLERR,fmt::format("Cannot open molecule file {}: {}",
+                                   arg[ifile], utils::getsyserror()));
+  }
   read(0);
   if (me == 0) fclose(fp);
   allocate();
 
   // read file again to populate all fields
 
-  if (me == 0) open(arg[ifile]);
+  if (me == 0) fp = fopen(arg[ifile],"r");
   read(1);
   if (me == 0) fclose(fp);
 
@@ -397,8 +398,8 @@ void Molecule::compute_inertia()
 
 void Molecule::read(int flag)
 {
-  char line[MAXLINE],keyword[MAXLINE];
-  char *eof,*ptr;
+  char line[MAXLINE];
+  char *eof;
 
   // skip 1st line of file
 
@@ -415,15 +416,14 @@ void Molecule::read(int flag)
 
     readline(line);
 
-    // trim anything from '#' onward
-    // if line is blank, continue
+    // trim comments. if line is blank, continue
 
-    if ((ptr = strchr(line,'#'))) *ptr = '\0';
-    if (strspn(line," \t\n\r") == strlen(line)) continue;
+    auto text = utils::trim(utils::trim_comment(line));
+    if (text.empty()) continue;
 
     // search line for header keywords and set corresponding variable
     try {
-      ValueTokenizer values(line);
+      ValueTokenizer values(text);
 
       int nmatch = values.count();
       int nwant = 0;
@@ -485,10 +485,16 @@ void Molecule::read(int flag)
         nibody = values.next_int();
         ndbody = values.next_int();
         nwant = 3;
-      } else break;
-
+      } else {
+        // unknown header keyword
+        if (utils::strmatch(text,"^\\d+\\s+\\S+")) {
+          values.next_int();
+          auto keyword = values.next_string();
+          error->one(FLERR,fmt::format("Invalid header keyword: {}",keyword));
+        } else break;
+      }
       if (nmatch != nwant)
-        error->one(FLERR,"Invalid header in molecule file");
+        error->one(FLERR,"Invalid header line format in molecule file");
     } catch (TokenizerException &e) {
       error->one(FLERR, fmt::format("Invalid header in molecule file\n"
                                     "{}", e.what()));
@@ -498,7 +504,7 @@ void Molecule::read(int flag)
   // error checks
 
   if (natoms < 1)
-    error->all(FLERR,"No count or invalid atom count in molecule file");
+    error->all(FLERR,"No atoms or invalid atom count in molecule file");
   if (nbonds < 0) error->all(FLERR,"Invalid bond count in molecule file");
   if (nangles < 0) error->all(FLERR,"Invalid angle count in molecule file");
   if (ndihedrals < 0)
@@ -512,108 +518,113 @@ void Molecule::read(int flag)
 
   // grab keyword and skip next line
 
-  parse_keyword(0,line,keyword);
+  std::string keyword = parse_keyword(0,line);
   readline(line);
 
   // loop over sections of molecule file
 
-  while (strlen(keyword) > 0) {
-    if (strcmp(keyword,"Coords") == 0) {
+  while (!keyword.empty()) {
+    if (keyword == "Coords") {
       xflag = 1;
       if (flag) coords(line);
-      else skip_lines(natoms,line);
-    } else if (strcmp(keyword,"Types") == 0) {
+      else skip_lines(natoms,line,keyword);
+    } else if (keyword == "Types") {
       typeflag = 1;
       if (flag) types(line);
-      else skip_lines(natoms,line);
-    } else if (strcmp(keyword,"Molecules") == 0) {
+      else skip_lines(natoms,line,keyword);
+    } else if (keyword == "Molecules") {
       moleculeflag = 1;
       if (flag) molecules(line);
-      else skip_lines(natoms,line);
-    } else if (strcmp(keyword,"Fragments") == 0) {
+      else skip_lines(natoms,line,keyword);
+    } else if (keyword == "Fragments") {
       if (nfragments == 0)
-        error->all(FLERR,"Molecule file has fragments but no nfragments setting");
+        error->all(FLERR,"Found Fragments section but no nfragments setting in header");
       fragmentflag = 1;
       if (flag) fragments(line);
-      else skip_lines(nfragments,line);
-    } else if (strcmp(keyword,"Charges") == 0) {
+      else skip_lines(nfragments,line,keyword);
+    } else if (keyword == "Charges") {
       qflag = 1;
       if (flag) charges(line);
-      else skip_lines(natoms,line);
-    } else if (strcmp(keyword,"Diameters") == 0) {
+      else skip_lines(natoms,line,keyword);
+    } else if (keyword == "Diameters") {
       radiusflag = 1;
       if (flag) diameters(line);
-      else skip_lines(natoms,line);
-    } else if (strcmp(keyword,"Masses") == 0) {
+      else skip_lines(natoms,line,keyword);
+    } else if (keyword == "Masses") {
       rmassflag = 1;
       if (flag) masses(line);
-      else skip_lines(natoms,line);
+      else skip_lines(natoms,line,keyword);
 
-    } else if (strcmp(keyword,"Bonds") == 0) {
+    } else if (keyword == "Bonds") {
       if (nbonds == 0)
-        error->all(FLERR,"Molecule file has bonds but no nbonds setting");
+        error->all(FLERR,"Found Bonds section but no nbonds setting in header");
       bondflag = tag_require = 1;
       bonds(flag,line);
-    } else if (strcmp(keyword,"Angles") == 0) {
+    } else if (keyword == "Angles") {
       if (nangles == 0)
-        error->all(FLERR,"Molecule file has angles but no nangles setting");
+        error->all(FLERR,"Found Angles section but no nangles setting in header");
       angleflag = tag_require = 1;
       angles(flag,line);
-    } else if (strcmp(keyword,"Dihedrals") == 0) {
-      if (ndihedrals == 0) error->all(FLERR,"Molecule file has dihedrals "
-                                      "but no ndihedrals setting");
+    } else if (keyword == "Dihedrals") {
+      if (ndihedrals == 0) error->all(FLERR,"Found Dihedrals section"
+                                      "but no ndihedrals setting in header");
       dihedralflag = tag_require = 1;
       dihedrals(flag,line);
-    } else if (strcmp(keyword,"Impropers") == 0) {
-      if (nimpropers == 0) error->all(FLERR,"Molecule file has impropers "
-                                      "but no nimpropers setting");
+    } else if (keyword == "Impropers") {
+      if (nimpropers == 0) error->all(FLERR,"Found Impropers section"
+                                      "but no nimpropers setting in header");
       improperflag = tag_require = 1;
       impropers(flag,line);
 
-    } else if (strcmp(keyword,"Special Bond Counts") == 0) {
+    } else if (keyword == "Special Bond Counts") {
       nspecialflag = 1;
       nspecial_read(flag,line);
-    } else if (strcmp(keyword,"Special Bonds") == 0) {
+    } else if (keyword == "Special Bonds") {
       specialflag = tag_require = 1;
       if (flag) special_read(line);
-      else skip_lines(natoms,line);
+      else skip_lines(natoms,line,keyword);
 
-    } else if (strcmp(keyword,"Shake Flags") == 0) {
+    } else if (keyword == "Shake Flags") {
       shakeflagflag = 1;
       if (flag) shakeflag_read(line);
-      else skip_lines(natoms,line);
-    } else if (strcmp(keyword,"Shake Atoms") == 0) {
+      else skip_lines(natoms,line,keyword);
+    } else if (keyword == "Shake Atoms") {
       shakeatomflag = tag_require = 1;
       if (shaketypeflag) shakeflag = 1;
       if (!shakeflagflag)
-        error->all(FLERR,"Molecule file shake flags not before shake atoms");
+        error->all(FLERR,"Shake Flags section must come before Shake Atoms section");
       if (flag) shakeatom_read(line);
-      else skip_lines(natoms,line);
-    } else if (strcmp(keyword,"Shake Bond Types") == 0) {
+      else skip_lines(natoms,line,keyword);
+    } else if (keyword == "Shake Bond Types") {
       shaketypeflag = 1;
       if (shakeatomflag) shakeflag = 1;
       if (!shakeflagflag)
-        error->all(FLERR,"Molecule file shake flags not before shake bonds");
+        error->all(FLERR,"Shake Flags section must come before Shake Bonds section");
       if (flag) shaketype_read(line);
-      else skip_lines(natoms,line);
+      else skip_lines(natoms,line,keyword);
 
-    } else if (strcmp(keyword,"Body Integers") == 0) {
+    } else if (keyword == "Body Integers") {
       if (bodyflag == 0 || nibody == 0)
-        error->all(FLERR,"Molecule file has body params "
-                   "but no setting for them");
+        error->all(FLERR,"Found Body Integers section but no setting in header");
       ibodyflag = 1;
       body(flag,0,line);
-    } else if (strcmp(keyword,"Body Doubles") == 0) {
+    } else if (keyword == "Body Doubles") {
       if (bodyflag == 0 || ndbody == 0)
-        error->all(FLERR,"Molecule file has body params "
-                   "but no setting for them");
+        error->all(FLERR,"Found Body Doubles section but no setting in header");
       dbodyflag = 1;
       body(flag,1,line);
+    } else {
 
-    } else error->one(FLERR,fmt::format("Unknown section '{}' in molecule "
-                                        "file", keyword));
+      // Error: Either a too long/short section or a typo in the keyword
 
-    parse_keyword(1,line,keyword);
+      if (utils::strmatch(keyword,"^[A-Za-z ]+$"))
+        error->one(FLERR,fmt::format("Unknown section '{}' in molecule "
+                                     "file\n",keyword));
+      else error->one(FLERR,fmt::format("Unexpected line in molecule file "
+                                        "while looking for the next "
+                                        "section:\n{}",line));
+    }
+    keyword = parse_keyword(1,line);
   }
 
   // error check
@@ -678,11 +689,14 @@ void Molecule::coords(char *line)
     for (int i = 0; i < natoms; i++) {
       readline(line);
 
-      ValueTokenizer values(line);
-      if (values.count() != 4) error->one(FLERR,"Invalid Coords section in molecule file");
+      ValueTokenizer values(utils::trim_comment(line));
+      if (values.count() != 4)
+        error->all(FLERR,fmt::format("Invalid line in Coords section of "
+                                     "molecule file: {}",line));
 
       int iatom = values.next_int() - 1;
-      if (iatom < 0 || iatom >= natoms) error->one(FLERR,"Invalid Coords section in molecule file");
+      if (iatom < 0 || iatom >= natoms)
+        error->all(FLERR,"Invalid atom index in Coords section of molecule file");
       count[iatom]++;
       x[iatom][0] = values.next_double();
       x[iatom][1] = values.next_double();
@@ -693,17 +707,19 @@ void Molecule::coords(char *line)
       x[iatom][2] *= sizescale;
     }
   } catch (TokenizerException &e) {
-    error->one(FLERR, fmt::format("Invalid Coords section in molecule file\n"
-                                  "{}", e.what()));
+    error->all(FLERR,fmt::format("Invalid line in Coords section of "
+                                 "molecule file: {}\n{}",e.what(),line));
   }
 
   for (int i = 0; i < natoms; i++)
-    if (count[i] == 0) error->all(FLERR,"Invalid Coords section in molecule file");
+    if (count[i] == 0) error->all(FLERR,fmt::format("Atom {} missing in Coords "
+                                                    "section of molecule file",i+1));
 
   if (domain->dimension == 2) {
     for (int i = 0; i < natoms; i++)
       if (x[i][2] != 0.0)
-        error->all(FLERR,"Molecule file z coord must be 0.0 for 2d");
+        error->all(FLERR,fmt::format("Z coord in molecule file for atom {} "
+                                     "must be 0.0 for 2d-simulation.",i+1));
   }
 }
 
@@ -719,29 +735,33 @@ void Molecule::types(char *line)
     for (int i = 0; i < natoms; i++) {
       readline(line);
 
-      ValueTokenizer values(line);
-      if (values.count() != 2) error->one(FLERR,"Invalid Types section in molecule file");
+      ValueTokenizer values(utils::trim_comment(line));
+      if (values.count() != 2)
+        error->all(FLERR,fmt::format("Invalid line in Types section of "
+                                     "molecule file: {}",line));
 
       int iatom = values.next_int() - 1;
-      if (iatom < 0 || iatom >= natoms) error->one(FLERR,"Invalid Types section in molecule file");
+      if (iatom < 0 || iatom >= natoms)
+        error->all(FLERR,"Invalid atom index in Types section of molecule file");
       count[iatom]++;
       type[iatom] = values.next_int();
       type[iatom] += toffset;
     }
   } catch (TokenizerException &e) {
-    error->one(FLERR, fmt::format("Invalid Types section in molecule file\n"
-                                  "{}", e.what()));
+    error->all(FLERR, fmt::format("Invalid line in Types section of "
+                                  "molecule file: {}\n{}", e.what(),line));
   }
 
-  for (int i = 0; i < natoms; i++)
-    if (count[i] == 0) error->all(FLERR,"Invalid Types section in molecule file");
+  for (int i = 0; i < natoms; i++) {
+    if (count[i] == 0) error->all(FLERR,fmt::format("Atom {} missing in Types "
+                                                    "section of molecule file",i+1));
 
-  for (int i = 0; i < natoms; i++)
     if ((type[i] <= 0) || (domain->box_exist && (type[i] > atom->ntypes)))
-      error->all(FLERR,"Invalid atom type in molecule file");
+      error->all(FLERR,fmt::format("Invalid atom type {} for atom {} "
+                                   "in molecule file",type[i],i+1));
 
-  for (int i = 0; i < natoms; i++)
     ntypes = MAX(ntypes,type[i]);
+  }
 }
 
 /* ----------------------------------------------------------------------
@@ -755,26 +775,31 @@ void Molecule::molecules(char *line)
   try {
     for (int i = 0; i < natoms; i++) {
       readline(line);
-      ValueTokenizer values(line);
-      if (values.count() != 2) error->one(FLERR,"Invalid Molecules section in molecule file");
+      ValueTokenizer values(utils::trim_comment(line));
+      if (values.count() != 2)
+        error->all(FLERR,fmt::format("Invalid line in Molecules section of "
+                                     "molecule file: {}",line));
 
       int iatom = values.next_int() - 1;
-      if (iatom < 0 || iatom >= natoms) error->one(FLERR,"Invalid Molecules section in molecule file");
+      if (iatom < 0 || iatom >= natoms)
+        error->all(FLERR,"Invalid atom index in Molecules section of molecule file");
       count[iatom]++;
       molecule[iatom] = values.next_tagint();
       // molecule[iatom] += moffset; // placeholder for possible molecule offset
     }
   } catch (TokenizerException &e) {
-    error->one(FLERR, fmt::format("Invalid Molecules section in molecule file\n"
-                                  "{}", e.what()));
+    error->all(FLERR, fmt::format("Invalid line in Molecules section of "
+                                  "molecule file: {}\n{}",e.what(),line));
   }
 
   for (int i = 0; i < natoms; i++)
-    if (count[i] == 0) error->all(FLERR,"Invalid Molecules section in molecule file");
+    if (count[i] == 0) error->all(FLERR,fmt::format("Atom {} missing in Molecules "
+                                                    "section of molecule file",i+1));
 
   for (int i = 0; i < natoms; i++)
-    if (molecule[i] <= 0)
-      error->all(FLERR,"Invalid molecule ID in molecule file");
+    if (molecule[i] < 0)
+      error->all(FLERR,fmt::format("Invalid molecule ID {} for atom {} "
+                                   "in molecule file",molecule[i],i+1));
 
   for (int i = 0; i < natoms; i++)
     nmolecules = MAX(nmolecules,molecule[i]);
@@ -790,23 +815,26 @@ void Molecule::fragments(char *line)
     for (int i = 0; i < nfragments; i++) {
       readline(line);
 
-      ValueTokenizer values(line);
+      ValueTokenizer values(utils::trim_comment(line));
 
       if ((int)values.count() > natoms+1)
-        error->one(FLERR,"Invalid atom ID in Fragments section of molecule file");
+        error->all(FLERR,"Too many atoms per fragment in Fragments "
+                   "section of molecule file");
 
       fragmentnames[i] = values.next_string();
 
       while (values.has_next()) {
-        int atomID = values.next_int();
-        if (atomID <= 0 || atomID > natoms)
-          error->one(FLERR,"Invalid atom ID in Fragments section of molecule file");
-        fragmentmask[i][atomID-1] = 1;
+        int iatom = values.next_int()-1;
+        if (iatom < 0 || iatom >= natoms)
+          error->all(FLERR,fmt::format("Invalid atom ID {} for fragment {} in "
+                                       "Fragments section of molecule file",
+                                       iatom+1, fragmentnames[i]));
+        fragmentmask[i][iatom] = 1;
       }
     }
   } catch (TokenizerException &e) {
-    error->one(FLERR, fmt::format("Invalid atom ID in Fragments section of molecule file\n"
-                                  "{}", e.what()));
+    error->all(FLERR, fmt::format("Invalid atom ID in Fragments section of "
+                                  "molecule file: {}\n{}", e.what(),line));
   }
 }
 
@@ -821,21 +849,26 @@ void Molecule::charges(char *line)
     for (int i = 0; i < natoms; i++) {
       readline(line);
 
-      ValueTokenizer values(line);
-      if ((int)values.count() != 2) error->one(FLERR,"Invalid Charges section in molecule file");
+      ValueTokenizer values(utils::trim_comment(line));
+      if ((int)values.count() != 2)
+        error->all(FLERR,fmt::format("Invalid line in Charges section of "
+                                     "molecule file: {}",line));
 
       int iatom = values.next_int() - 1;
-      if (iatom < 0 || iatom >= natoms) error->one(FLERR,"Invalid Charges section in molecule file");
+      if (iatom < 0 || iatom >= natoms)
+        error->all(FLERR,"Invalid atom index in Charges section of molecule file");
+
       count[iatom]++;
       q[iatom] = values.next_double();
     }
   } catch (TokenizerException &e) {
-    error->one(FLERR, fmt::format("Invalid Charges section in molecule file\n"
-                                  "{}", e.what()));
+    error->all(FLERR, fmt::format("Invalid line in Charges section of "
+                                  "molecule file: {}.\n{}",e.what(),line));
   }
 
   for (int i = 0; i < natoms; i++)
-    if (count[i] == 0) error->all(FLERR,"Invalid Charges section in molecule file");
+    if (count[i] == 0)  error->all(FLERR,fmt::format("Atom {} missing in Charges "
+                                                    "section of molecule file",i+1));
 }
 
 /* ----------------------------------------------------------------------
@@ -850,11 +883,13 @@ void Molecule::diameters(char *line)
     for (int i = 0; i < natoms; i++) {
       readline(line);
 
-      ValueTokenizer values(line);
-      if (values.count() != 2) error->one(FLERR,"Invalid Diameters section in molecule file");
-
+      ValueTokenizer values(utils::trim_comment(line));
+      if (values.count() != 2)
+        error->all(FLERR,fmt::format("Invalid line in Diameters section of "
+                                     "molecule file: {}",line));
       int iatom = values.next_int() - 1;
-      if (iatom < 0 || iatom >= natoms) error->one(FLERR,"Invalid Diameters section in molecule file");
+      if (iatom < 0 || iatom >= natoms)
+        error->all(FLERR,"Invalid atom index in Diameters section of molecule file");
       count[iatom]++;
       radius[iatom] = values.next_double();
       radius[iatom] *= sizescale;
@@ -862,16 +897,17 @@ void Molecule::diameters(char *line)
       maxradius = MAX(maxradius,radius[iatom]);
     }
   } catch (TokenizerException &e) {
-    error->one(FLERR, fmt::format("Invalid Diameters section in molecule file\n"
-                                  "{}", e.what()));
+    error->all(FLERR, fmt::format("Invalid line in Diameters section of "
+                                  "molecule file: {}\n{}",e.what(),line));
   }
 
-  for (int i = 0; i < natoms; i++)
-    if (count[i] == 0) error->all(FLERR,"Invalid Diameters section in molecule file");
-
-  for (int i = 0; i < natoms; i++)
+  for (int i = 0; i < natoms; i++) {
+    if (count[i] == 0)  error->all(FLERR,fmt::format("Atom {} missing in Diameters "
+                                                    "section of molecule file",i+1));
     if (radius[i] < 0.0)
-      error->all(FLERR,"Invalid atom diameter in molecule file");
+      error->all(FLERR,fmt::format("Invalid atom diameter {} for atom {} "
+                                   "in molecule file", radius[i], i+1));
+  }
 }
 
 /* ----------------------------------------------------------------------
@@ -885,25 +921,30 @@ void Molecule::masses(char *line)
     for (int i = 0; i < natoms; i++) {
       readline(line);
 
-      ValueTokenizer values(line);
-      if (values.count() != 2) error->one(FLERR,"Invalid Masses section in molecule file");
+      ValueTokenizer values(utils::trim_comment(line));
+      if (values.count() != 2)
+        error->all(FLERR,fmt::format("Invalid line in Masses section of "
+                                     "molecule file: {}",line));
 
       int iatom = values.next_int() - 1;
-      if (iatom < 0 || iatom >= natoms) error->one(FLERR,"Invalid Masses section in molecule file");
+      if (iatom < 0 || iatom >= natoms)
+        error->all(FLERR,"Invalid atom index in Masses section of molecule file");
       count[iatom]++;
       rmass[iatom] = values.next_double();
       rmass[iatom] *= sizescale*sizescale*sizescale;
     }
   } catch (TokenizerException &e) {
-    error->one(FLERR, fmt::format("Invalid Masses section in molecule file\n"
-                                  "{}", e.what()));
+    error->all(FLERR, fmt::format("Invalid line in Masses section of "
+                                  "molecule file: {}\n{}",e.what(),line));
   }
 
-  for (int i = 0; i < natoms; i++)
-    if (count[i] == 0) error->all(FLERR,"Invalid Masses section in molecule file");
-
-  for (int i = 0; i < natoms; i++)
-    if (rmass[i] <= 0.0) error->all(FLERR,"Invalid atom mass in molecule file");
+  for (int i = 0; i < natoms; i++) {
+    if (count[i] == 0)   error->all(FLERR,fmt::format("Atom {} missing in Masses "
+                                                    "section of molecule file",i+1));
+    if (rmass[i] <= 0.0)
+      error->all(FLERR,fmt::format("Invalid atom mass {} for atom {} "
+                                   "in molecule file", radius[i], i+1));
+  }
 }
 
 /* ----------------------------------------------------------------------
@@ -929,24 +970,26 @@ void Molecule::bonds(int flag, char *line)
     readline(line);
 
     try {
-      ValueTokenizer values(line);
-      if (values.count() != 4) error->one(FLERR,"Invalid Bonds section in molecule file");
+      ValueTokenizer values(utils::trim_comment(line));
+      if (values.count() != 4)
+        error->all(FLERR,fmt::format("Invalid line in Bonds section of "
+                                     "molecule file: {}",line));
       values.next_int();
       itype = values.next_int();
       atom1 = values.next_tagint();
       atom2 = values.next_tagint();
     } catch (TokenizerException &e) {
-      error->one(FLERR, fmt::format("Invalid Bonds section in molecule file\n"
-                                    "{}", e.what()));
+      error->all(FLERR, fmt::format("Invalid line in Bonds section of "
+                                  "molecule file: {}\n{}",e.what(),line));
     }
 
     itype += boffset;
 
     if ((atom1 <= 0) || (atom1 > natoms) ||
         (atom2 <= 0) || (atom2 > natoms) || (atom1 == atom2))
-      error->one(FLERR,"Invalid atom ID in Bonds section of molecule file");
+      error->all(FLERR,"Invalid atom ID in Bonds section of molecule file");
     if ((itype <= 0) || (domain->box_exist && (itype > atom->nbondtypes)))
-      error->one(FLERR,"Invalid bond type in Bonds section of molecule file");
+      error->all(FLERR,"Invalid bond type in Bonds section of molecule file");
 
     if (flag) {
       m = atom1-1;
@@ -997,16 +1040,18 @@ void Molecule::angles(int flag, char *line)
     readline(line);
 
     try {
-      ValueTokenizer values(line);
-      if (values.count() != 5) error->one(FLERR,"Invalid Angles section in molecule file");
+      ValueTokenizer values(utils::trim_comment(line));
+      if (values.count() != 5)
+        error->all(FLERR,fmt::format("Invalid line in Angles section of "
+                                     "molecule file: {}",line));
       values.next_int();
       itype = values.next_int();
       atom1 = values.next_tagint();
       atom2 = values.next_tagint();
       atom3 = values.next_tagint();
     } catch (TokenizerException &e) {
-      error->one(FLERR, fmt::format("Invalid Angles section in molecule file\n"
-                                    "{}", e.what()));
+      error->all(FLERR, fmt::format("Invalid line in Angles section of "
+                                    "molecule file: {}\n{}",e.what(),line));
     }
 
     itype += aoffset;
@@ -1015,9 +1060,9 @@ void Molecule::angles(int flag, char *line)
         (atom2 <= 0) || (atom2 > natoms) ||
         (atom3 <= 0) || (atom3 > natoms) ||
         (atom1 == atom2) || (atom1 == atom3) || (atom2 == atom3))
-      error->one(FLERR,"Invalid atom ID in Angles section of molecule file");
+      error->all(FLERR,"Invalid atom ID in Angles section of molecule file");
     if ((itype <= 0) || (domain->box_exist && (itype > atom->nangletypes)))
-      error->one(FLERR,"Invalid angle type in Angles section of molecule file");
+      error->all(FLERR,"Invalid angle type in Angles section of molecule file");
 
     if (flag) {
       m = atom2-1;
@@ -1081,8 +1126,11 @@ void Molecule::dihedrals(int flag, char *line)
     readline(line);
 
     try {
-      ValueTokenizer values(line);
-      if (values.count() != 6) error->one(FLERR,"Invalid Dihedrals section in molecule file");
+      ValueTokenizer values(utils::trim_comment(line));
+      if (values.count() != 6)
+        error->all(FLERR,fmt::format("Invalid line in Dihedrals section of "
+                                     "molecule file: {}",line));
+
       values.next_int();
       itype = values.next_int();
       atom1 = values.next_tagint();
@@ -1090,8 +1138,8 @@ void Molecule::dihedrals(int flag, char *line)
       atom3 = values.next_tagint();
       atom4 = values.next_tagint();
     } catch (TokenizerException &e) {
-      error->one(FLERR, fmt::format("Invalid Dihedrals section in molecule file\n"
-                                    "{}", e.what()));
+      error->all(FLERR, fmt::format("Invalid line in Dihedrals section of "
+                                    "molecule file: {}\n{}",e.what(),line));
     }
 
     itype += doffset;
@@ -1102,10 +1150,10 @@ void Molecule::dihedrals(int flag, char *line)
         (atom4 <= 0) || (atom4 > natoms) ||
         (atom1 == atom2) || (atom1 == atom3) || (atom1 == atom4) ||
         (atom2 == atom3) || (atom2 == atom4) || (atom3 == atom4))
-      error->one(FLERR,
+      error->all(FLERR,
                  "Invalid atom ID in dihedrals section of molecule file");
     if ((itype <= 0) || (domain->box_exist && (itype > atom->ndihedraltypes)))
-      error->one(FLERR,"Invalid dihedral type in Dihedrals section of molecule file");
+      error->all(FLERR,"Invalid dihedral type in Dihedrals section of molecule file");
 
     if (flag) {
       m = atom2-1;
@@ -1180,8 +1228,10 @@ void Molecule::impropers(int flag, char *line)
     readline(line);
 
     try {
-      ValueTokenizer values(line);
-      if (values.count() != 6) error->one(FLERR,"Invalid Impropers section in molecule file");
+      ValueTokenizer values(utils::trim_comment(line));
+      if (values.count() != 6)
+                error->all(FLERR,fmt::format("Invalid line in Impropers section of "
+                                     "molecule file: {}",line));
       values.next_int();
       itype = values.next_int();
       atom1 = values.next_tagint();
@@ -1189,8 +1239,8 @@ void Molecule::impropers(int flag, char *line)
       atom3 = values.next_tagint();
       atom4 = values.next_tagint();
     } catch (TokenizerException &e) {
-      error->one(FLERR, fmt::format("Invalid Impropers section in molecule file\n"
-                                    "{}", e.what()));
+      error->all(FLERR, fmt::format("Invalid line in Impropers section of "
+                                    "molecule file: {}\n{}",e.what(),line));
     }
 
     itype += ioffset;
@@ -1201,10 +1251,10 @@ void Molecule::impropers(int flag, char *line)
         (atom4 <= 0) || (atom4 > natoms) ||
         (atom1 == atom2) || (atom1 == atom3) || (atom1 == atom4) ||
         (atom2 == atom3) || (atom2 == atom4) || (atom3 == atom4))
-      error->one(FLERR,
+      error->all(FLERR,
                  "Invalid atom ID in impropers section of molecule file");
     if ((itype <= 0) || (domain->box_exist && (itype > atom->nimpropertypes)))
-      error->one(FLERR,"Invalid improper type in Impropers section of molecule file");
+      error->all(FLERR,"Invalid improper type in Impropers section of molecule file");
 
     if (flag) {
       m = atom2-1;
@@ -1273,15 +1323,17 @@ void Molecule::nspecial_read(int flag, char *line)
     int c1, c2, c3;
 
     try {
-      ValueTokenizer values(line);
-      if (values.count() != 4) error->one(FLERR,"Invalid Special Bond Counts section in molecule file");
+      ValueTokenizer values(utils::trim_comment(line));
+      if (values.count() != 4)
+        error->all(FLERR,fmt::format("Invalid line in Special Bond Counts section of "
+                                     "molecule file: {}",line));
       values.next_int();
       c1 = values.next_tagint();
       c2 = values.next_tagint();
       c3 = values.next_tagint();
     } catch (TokenizerException &e) {
-      error->one(FLERR, fmt::format("Invalid Special Bond Counts section in molecule file\n"
-                                    "{}", e.what()));
+      error->all(FLERR, fmt::format("Invalid line in Special Bond Counts section of "
+                                    "molecule file: {}\n{}",e.what(),line));
     }
 
     if (flag) {
@@ -1302,11 +1354,11 @@ void Molecule::special_read(char *line)
     for (int i = 0; i < natoms; i++) {
       readline(line);
 
-      ValueTokenizer values(line);
+      ValueTokenizer values(utils::trim_comment(line));
       int nwords = values.count();
 
       if (nwords != nspecial[i][2]+1)
-        error->one(FLERR,"Molecule file special list "
+        error->all(FLERR,"Molecule file special list "
                         "does not match special count");
 
       values.next_int(); // ignore
@@ -1315,12 +1367,13 @@ void Molecule::special_read(char *line)
         special[i][m-1] = values.next_tagint();
         if (special[i][m-1] <= 0 || special[i][m-1] > natoms ||
             special[i][m-1] == i+1)
-          error->one(FLERR,"Invalid special atom index in molecule file");
+          error->all(FLERR,"Invalid atom index in Special Bonds "
+                     "section of molecule file");
       }
     }
   } catch (TokenizerException &e) {
-    error->one(FLERR, fmt::format("Invalid Molecule file special list\n"
-                                  "{}", e.what()));
+    error->all(FLERR, fmt::format("Invalid line in Special Bonds section of "
+                                  "molecule file: {}\n{}",e.what(),line));
   }
 }
 
@@ -1351,7 +1404,7 @@ void Molecule::special_generate()
         nspecial[i][0]++;
         nspecial[atom2][0]++;
         if (count[i] >= atom->maxspecial || count[atom2] >= atom->maxspecial)
-          error->one(FLERR,"Molecule auto special bond generation overflow");
+          error->all(FLERR,"Molecule auto special bond generation overflow");
         tmpspecial[i][count[i]++] = atom2 + 1;
         tmpspecial[atom2][count[atom2]++] = i + 1;
       }
@@ -1363,7 +1416,7 @@ void Molecule::special_generate()
         atom1 = i;
         atom2 = bond_atom[i][j];
         if (count[atom1] >= atom->maxspecial)
-          error->one(FLERR,"Molecule auto special bond generation overflow");
+          error->all(FLERR,"Molecule auto special bond generation overflow");
         tmpspecial[i][count[atom1]++] = atom2;
       }
     }
@@ -1386,7 +1439,7 @@ void Molecule::special_generate()
         }
         if (!dedup) {
           if (count[i] >= atom->maxspecial)
-            error->one(FLERR,"Molecule auto special bond generation overflow");
+            error->all(FLERR,"Molecule auto special bond generation overflow");
           tmpspecial[i][count[i]++] = tmpspecial[tmpspecial[i][m]-1][j];
           nspecial[i][1]++;
         }
@@ -1410,7 +1463,7 @@ void Molecule::special_generate()
         }
         if (!dedup) {
           if (count[i] >= atom->maxspecial)
-            error->one(FLERR,"Molecule auto special bond generation overflow");
+            error->all(FLERR,"Molecule auto special bond generation overflow");
           tmpspecial[i][count[i]++] = tmpspecial[tmpspecial[i][m]-1][j];
           nspecial[i][2]++;
         }
@@ -1440,22 +1493,22 @@ void Molecule::shakeflag_read(char *line)
     for (int i = 0; i < natoms; i++) {
       readline(line);
 
-      ValueTokenizer values(line);
+      ValueTokenizer values(utils::trim_comment(line));
 
       if (values.count() != 2)
-        error->one(FLERR,"Invalid Shake Flags section in molecule file");
+        error->all(FLERR,"Invalid Shake Flags section in molecule file");
 
       values.next_int();
       shake_flag[i] = values.next_int();
     }
   } catch (TokenizerException &e) {
-    error->one(FLERR, fmt::format("Invalid Shake Flags section in molecule file\n"
+    error->all(FLERR, fmt::format("Invalid Shake Flags section in molecule file\n"
                                   "{}", e.what()));
   }
 
   for (int i = 0; i < natoms; i++)
     if (shake_flag[i] < 0 || shake_flag[i] > 4)
-      error->one(FLERR,"Invalid shake flag in molecule file");
+      error->all(FLERR,"Invalid shake flag in molecule file");
 }
 
 /* ----------------------------------------------------------------------
@@ -1469,7 +1522,7 @@ void Molecule::shakeatom_read(char *line)
     for (int i = 0; i < natoms; i++) {
       readline(line);
 
-      ValueTokenizer values(line);
+      ValueTokenizer values(utils::trim_comment(line));
       nmatch = values.count();
 
       switch (shake_flag[i]) {
@@ -1511,15 +1564,15 @@ void Molecule::shakeatom_read(char *line)
           break;
 
         default:
-          error->one(FLERR,"Invalid shake atom in molecule file");
+          error->all(FLERR,"Invalid shake atom in molecule file");
       }
 
       if (nmatch != nwant)
-        error->one(FLERR,"Invalid shake atom in molecule file");
+        error->all(FLERR,"Invalid shake atom in molecule file");
     }
 
   } catch (TokenizerException &e) {
-    error->one(FLERR,fmt::format("Invalid shake atom in molecule file\n"
+    error->all(FLERR,fmt::format("Invalid shake atom in molecule file\n"
                                  "{}", e.what()));
   }
 
@@ -1528,7 +1581,7 @@ void Molecule::shakeatom_read(char *line)
     if (m == 1) m = 3;
     for (int j = 0; j < m; j++)
       if (shake_atom[i][j] <= 0 || shake_atom[i][j] > natoms)
-        error->one(FLERR,"Invalid shake atom in molecule file");
+        error->all(FLERR,"Invalid shake atom in molecule file");
   }
 }
 
@@ -1543,7 +1596,7 @@ void Molecule::shaketype_read(char *line)
     for (int i = 0; i < natoms; i++) {
       readline(line);
 
-      ValueTokenizer values(line);
+      ValueTokenizer values(utils::trim_comment(line));
       nmatch = values.count();
 
       switch (shake_flag[i]) {
@@ -1582,14 +1635,14 @@ void Molecule::shaketype_read(char *line)
           break;
 
         default:
-          error->one(FLERR,"Invalid shake type data in molecule file");
+          error->all(FLERR,"Invalid shake type data in molecule file");
       }
 
       if (nmatch != nwant)
-        error->one(FLERR,"Invalid shake type data in molecule file");
+        error->all(FLERR,"Invalid shake type data in molecule file");
     }
   } catch (TokenizerException &e) {
-    error->one(FLERR, fmt::format("Invalid shake type data in molecule file\n",
+    error->all(FLERR, fmt::format("Invalid shake type data in molecule file\n",
                                   "{}", e.what()));
   }
 
@@ -1598,10 +1651,10 @@ void Molecule::shaketype_read(char *line)
     if (m == 1) m = 3;
     for (int j = 0; j < m-1; j++)
       if (shake_type[i][j] <= 0)
-        error->one(FLERR,"Invalid shake bond type in molecule file");
+        error->all(FLERR,"Invalid shake bond type in molecule file");
     if (shake_flag[i] == 1)
       if (shake_type[i][2] <= 0)
-        error->one(FLERR,"Invalid shake angle type in molecule file");
+        error->all(FLERR,"Invalid shake angle type in molecule file");
   }
 }
 
@@ -1621,13 +1674,13 @@ void Molecule::body(int flag, int pflag, char *line)
     while (nword < nparam) {
       readline(line);
 
-      ValueTokenizer values(line);
+      ValueTokenizer values(utils::trim_comment(line));
       int ncount = values.count();
 
       if (ncount == 0)
-        error->one(FLERR,"Too few values in body section of molecule file");
+        error->all(FLERR,"Too few values in body section of molecule file");
       if (nword+ncount > nparam)
-        error->one(FLERR,"Too many values in body section of molecule file");
+        error->all(FLERR,"Too many values in body section of molecule file");
 
       if (flag) {
         if (pflag == 0) {
@@ -1642,7 +1695,7 @@ void Molecule::body(int flag, int pflag, char *line)
       } else nword += ncount;
     }
   } catch (TokenizerException &e) {
-    error->one(FLERR, fmt::format("Invalid body params in molecule file\n",
+    error->all(FLERR, fmt::format("Invalid body params in molecule file\n",
                                   "{}", e.what()));
   }
 }
@@ -1939,18 +1992,6 @@ void Molecule::deallocate()
   memory->destroy(dbodyparams);
 }
 
-/* ----------------------------------------------------------------------
-   open molecule file
-------------------------------------------------------------------------- */
-
-void Molecule::open(char *file)
-{
-  fp = fopen(file,"r");
-  if (fp == nullptr)
-    error->one(FLERR,fmt::format("Cannot open molecule file {}: {}",
-                                 file, utils::getsyserror()));
-}
-
 /* ----------------------------------------------------------------------
    read and bcast a line
 ------------------------------------------------------------------------- */
@@ -1973,8 +2014,9 @@ void Molecule::readline(char *line)
    flag = 1, line has already been read
 ------------------------------------------------------------------------- */
 
-void Molecule::parse_keyword(int flag, char *line, char *keyword)
+std::string Molecule::parse_keyword(int flag, char *line)
 {
+  char line2[MAXLINE];
   if (flag) {
 
     // read upto non-blank line plus 1 following line
@@ -1986,42 +2028,38 @@ void Molecule::parse_keyword(int flag, char *line, char *keyword)
       while (eof == 0 && strspn(line," \t\n\r") == strlen(line)) {
         if (fgets(line,MAXLINE,fp) == nullptr) eof = 1;
       }
-      if (fgets(keyword,MAXLINE,fp) == nullptr) eof = 1;
+      if (fgets(line2,MAXLINE,fp) == nullptr) eof = 1;
     }
 
     // if eof, set keyword empty and return
 
     MPI_Bcast(&eof,1,MPI_INT,0,world);
     if (eof) {
-      keyword[0] = '\0';
-      return;
+      return std::string("");
     }
 
     // bcast keyword line to all procs
 
-    int n;
-    if (me == 0) n = strlen(line) + 1;
-    MPI_Bcast(&n,1,MPI_INT,0,world);
-    MPI_Bcast(line,n,MPI_CHAR,0,world);
+    MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world);
   }
 
-  // copy non-whitespace and non-comment portion of line into keyword
+  // return non-whitespace and non-comment portion of line
 
-  int start = strspn(line," \t\n\r");
-  int stop = strcspn(line,"#") - 1;
-  while (line[stop] == ' ' || line[stop] == '\t'
-         || line[stop] == '\n' || line[stop] == '\r') stop--;
-  line[stop+1] = '\0';
-  strcpy(keyword,&line[start]);
+  return utils::trim(utils::trim_comment(line));
 }
 
 /* ----------------------------------------------------------------------
-   skip N lines of file
+   skip N lines of file. Check if non-numeric content (e.g. keyword).
 ------------------------------------------------------------------------- */
 
-void Molecule::skip_lines(int n, char *line)
+void Molecule::skip_lines(int n, char *line, const std::string &section)
 {
-  for (int i = 0; i < n; i++) readline(line);
+  for (int i = 0; i < n; i++) {
+    readline(line);
+    if (utils::strmatch(utils::trim(utils::trim_comment(line)),"^[A-Za-z ]+$"))
+      error->one(FLERR,fmt::format("Unexpected line in molecule file while "
+                                   "skipping {} section:\n{}",section,line));
+  }
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/molecule.h b/src/molecule.h
index 3316cd3f1f..00b2b123a0 100644
--- a/src/molecule.h
+++ b/src/molecule.h
@@ -161,10 +161,9 @@ class Molecule : protected Pointers {
   void allocate();
   void deallocate();
 
-  void open(char *);
   void readline(char *);
-  void parse_keyword(int, char *, char *);
-  void skip_lines(int, char *);
+  std::string parse_keyword(int, char *);
+  void skip_lines(int, char *, const std::string &);
 
   // void print();
 };
diff --git a/src/neigh_list.cpp b/src/neigh_list.cpp
index 308ecbbf6e..a51ecb7518 100644
--- a/src/neigh_list.cpp
+++ b/src/neigh_list.cpp
@@ -143,6 +143,7 @@ void NeighList::post_constructor(NeighRequest *nq)
   respamiddle = nq->respamiddle;
   respainner = nq->respainner;
   copy = nq->copy;
+  id = nq->id;
 
   if (nq->copy) {
     listcopy = neighbor->lists[nq->copylist];
diff --git a/src/neigh_list.h b/src/neigh_list.h
index d69b844dc8..ad8e104f2a 100644
--- a/src/neigh_list.h
+++ b/src/neigh_list.h
@@ -44,6 +44,7 @@ class NeighList : protected Pointers {
   int copy;                        // 1 if this list is copied from another list
   int kk2cpu;                      // 1 if this list is copied from Kokkos to CPU
   int copymode;                    // 1 if this is a Kokkos on-device copy
+  int id;                          // copied from neighbor list request
 
   // data structs to store neighbor pairs I,J and associated values
 
diff --git a/src/neighbor.cpp b/src/neighbor.cpp
index a76bf78c24..704d94c77c 100644
--- a/src/neighbor.cpp
+++ b/src/neighbor.cpp
@@ -319,7 +319,7 @@ void Neighbor::init()
   // rRESPA cutoffs
 
   int respa = 0;
-  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
     if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
     if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
   }
@@ -1479,7 +1479,8 @@ void Neighbor::print_pairwise_info()
     rq = requests[i];
     if (rq->pair) {
       char *pname = force->pair_match_ptr((Pair *) rq->requestor);
-      out += fmt::format("  ({}) pair {}",i+1,pname);
+      if (pname) out += fmt::format("  ({}) pair {}",i+1,pname);
+      else out += fmt::format("  ({}) pair (none)",i+1);
     } else if (rq->fix) {
       out += fmt::format("  ({}) fix {}",i+1,((Fix *) rq->requestor)->style);
     } else if (rq->compute) {
diff --git a/src/omp_compat.h b/src/omp_compat.h
index 366dd9371c..8587548615 100644
--- a/src/omp_compat.h
+++ b/src/omp_compat.h
@@ -29,7 +29,9 @@
 // autodetect OpenMP compatibility if not explicitly set
 
 #ifndef LAMMPS_OMP_COMPAT
-#  if defined(__INTEL_COMPILER)
+#  if defined(__INTEL_LLVM_COMPILER)
+#      define LAMMPS_OMP_COMPAT 4
+#  elif defined(__INTEL_COMPILER)
 #    if __INTEL_COMPILER > 18
 #      define LAMMPS_OMP_COMPAT 4
 #    endif
diff --git a/src/output.cpp b/src/output.cpp
index 828796b873..988ef04409 100644
--- a/src/output.cpp
+++ b/src/output.cpp
@@ -766,12 +766,8 @@ void Output::create_restart(int narg, char **arg)
     delete [] restart2a;
     delete [] restart2b;
     restart_toggle = 0;
-    int n = strlen(arg[1]) + 3;
-    restart2a = new char[n];
-    strcpy(restart2a,arg[1]);
-    n = strlen(arg[2]) + 1;
-    restart2b = new char[n];
-    strcpy(restart2b,arg[2]);
+    restart2a = utils::strdup(arg[1]);
+    restart2b = utils::strdup(arg[2]);
   }
 
   // check for multiproc output and an MPI-IO filename
diff --git a/src/pair.cpp b/src/pair.cpp
index 739d364e57..0d90b0ce39 100644
--- a/src/pair.cpp
+++ b/src/pair.cpp
@@ -106,6 +106,13 @@ Pair::Pair(LAMMPS *lmp) : Pointers(lmp)
   num_tally_compute = 0;
   list_tally_compute = nullptr;
 
+  nelements = nparams = maxparam = 0;
+  elements = nullptr;
+  elem1param = nullptr;
+  elem2param = nullptr;
+  elem3param = nullptr;
+  map = nullptr;
+
   nondefault_history_transfer = 0;
   beyond_contact = 0;
 
@@ -129,6 +136,11 @@ Pair::~Pair()
 
   if (copymode) return;
 
+  if (elements)
+    for (int i = 0; i < nelements; i++) delete[] elements[i];
+  delete[] elements;
+
+  delete[] map;
   memory->destroy(eatom);
   memory->destroy(vatom);
   memory->destroy(cvatom);
@@ -192,7 +204,6 @@ void Pair::modify_params(int narg, char **arg)
       else error->all(FLERR,"Illegal pair_modify command");
       iarg += 2;
     } else if (strcmp(arg[iarg],"nofdotr") == 0) {
-      if (iarg+2 > narg) error->all(FLERR,"Illegal pair_modify command");
       no_virial_fdotr_compute = 1;
       ++iarg;
     } else error->all(FLERR,"Illegal pair_modify command");
@@ -221,7 +232,7 @@ void Pair::init()
   // for manybody potentials
   // check if bonded exclusions could invalidate the neighbor list
 
-  if (manybody_flag && atom->molecular) {
+  if (manybody_flag && (atom->molecular != Atom::ATOMIC)) {
     int flag = 0;
     if (atom->nbonds > 0 && force->special_lj[1] == 0.0 &&
         force->special_coul[1] == 0.0) flag = 1;
@@ -776,6 +787,68 @@ void Pair::del_tally_callback(Compute *ptr)
   }
 }
 
+/* -------------------------------------------------------------------
+   build element to atom type mapping for manybody potentials
+   also clear and reset setflag[][] array and check missing entries
+---------------------------------------------------------------------- */
+
+void Pair::map_element2type(int narg, char **arg, bool update_setflag)
+{
+  int i,j;
+  const int ntypes = atom->ntypes;
+
+  // read args that map atom types to elements in potential file
+  // map[i] = which element the Ith atom type is, -1 if "NULL"
+  // nelements = # of unique elements
+  // elements = list of element names
+
+  if (narg != ntypes)
+    error->all(FLERR,"Incorrect args for pair coefficients");
+
+  if (elements) {
+    for (i = 0; i < nelements; i++) delete[] elements[i];
+    delete[] elements;
+  }
+  elements = new char*[ntypes];
+  for (i = 0; i < ntypes; i++) elements[i] = nullptr;
+
+  nelements = 0;
+  map[0] = -1;
+  for (i = 1; i <= narg; i++) {
+    std::string entry = arg[i-1];
+    if (entry == "NULL") {
+      map[i] = -1;
+      continue;
+    }
+    for (j = 0; j < nelements; j++)
+      if (entry == elements[j]) break;
+    map[i] = j;
+    if (j == nelements) {
+      elements[j] = utils::strdup(entry);
+      nelements++;
+    }
+  }
+
+  // if requested, clear setflag[i][j] and set it for type pairs
+  // where both are mapped to elements in map.
+
+  if (update_setflag) {
+
+    int count = 0;
+    for (i = 1; i <= ntypes; i++) {
+      for (j = i; j <= ntypes; j++) {
+        setflag[i][j] = 0;
+        if ((map[i] >= 0) && (map[j] >= 0)) {
+          setflag[i][j] = 1;
+          count++;
+        }
+      }
+    }
+
+    if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+  }
+}
+
 /* ----------------------------------------------------------------------
    setup for energy, virial computation
    see integrate::ev_set() for bitwise settings of eflag/vflag
diff --git a/src/pair.h b/src/pair.h
index 9bca64fbf3..b25ad448eb 100644
--- a/src/pair.h
+++ b/src/pair.h
@@ -216,17 +216,27 @@ class Pair : protected Pointers {
   virtual void del_tally_callback(class Compute *);
 
  protected:
-  int instance_me;        // which Pair class instantiation I am
+  int instance_me;              // which Pair class instantiation I am
+  int special_lj[4];            // copied from force->special_lj for Kokkos
+  int suffix_flag;              // suffix compatibility flag
 
-  int special_lj[4];           // copied from force->special_lj for Kokkos
-
-  int suffix_flag;             // suffix compatibility flag
-
-                                       // pair_modify settings
-  int offset_flag,mix_flag;            // flags for offset and mixing
-  double tabinner;                     // inner cutoff for Coulomb table
-  double tabinner_disp;                 // inner cutoff for dispersion table
+                                // pair_modify settings
+  int offset_flag,mix_flag;     // flags for offset and mixing
+  double tabinner;              // inner cutoff for Coulomb table
+  double tabinner_disp;         // inner cutoff for dispersion table
 
+ protected:
+  // for mapping of elements to atom types and parameters
+  // mostly used for manybody potentials
+  int nelements;                // # of unique elements
+  char **elements;              // names of unique elements
+  int *elem1param;              // mapping from elements to parameters
+  int **elem2param;             // mapping from element pairs to parameters
+  int ***elem3param;            // mapping from element triplets to parameters
+  int *map;                     // mapping from atom types to elements
+  int nparams;                  // # of stored parameter sets
+  int maxparam;                 // max # of parameter sets
+  void map_element2type(int, char**, bool update_setflag=true);
 
  public:
   // custom data type for accessing Coulomb tables
diff --git a/src/pair_buck_coul_cut.cpp b/src/pair_buck_coul_cut.cpp
index 05b36d3620..bc95dfb6ab 100644
--- a/src/pair_buck_coul_cut.cpp
+++ b/src/pair_buck_coul_cut.cpp
@@ -470,3 +470,13 @@ double PairBuckCoulCut::single(int i, int j, int itype, int jtype,
   }
   return eng;
 }
+
+/* ---------------------------------------------------------------------- */
+
+void *PairBuckCoulCut::extract(const char *str, int &dim)
+{
+  dim = 2;
+  if (strcmp(str,"a") == 0) return (void *) a;
+  if (strcmp(str,"c") == 0) return (void *) c;
+  return nullptr;
+}
diff --git a/src/pair_buck_coul_cut.h b/src/pair_buck_coul_cut.h
index b400ca3152..fef8396335 100644
--- a/src/pair_buck_coul_cut.h
+++ b/src/pair_buck_coul_cut.h
@@ -40,6 +40,7 @@ class PairBuckCoulCut : public Pair {
   void write_data(FILE *);
   void write_data_all(FILE *);
   virtual double single(int, int, int, int, double, double, double, double &);
+  void *extract(const char *, int &);
 
  protected:
   double cut_lj_global,cut_coul_global;
diff --git a/src/pair_coul_streitz.cpp b/src/pair_coul_streitz.cpp
index 0b6e6513a3..55529f9eae 100644
--- a/src/pair_coul_streitz.cpp
+++ b/src/pair_coul_streitz.cpp
@@ -49,13 +49,8 @@ PairCoulStreitz::PairCoulStreitz(LAMMPS *lmp) : Pair(lmp)
   restartinfo = 0;
   one_coeff = 1;
   nmax = 0;
-  nelements = 0;
 
-  elements = nullptr;
-  nparams = 0;
-  maxparam = 0;
   params = nullptr;
-  elem2param = nullptr;
 }
 
 /* ----------------------------------------------------------------------
@@ -64,12 +59,8 @@ PairCoulStreitz::PairCoulStreitz(LAMMPS *lmp) : Pair(lmp)
 
 PairCoulStreitz::~PairCoulStreitz()
 {
-  if (elements)
-    for (int i = 0; i < nelements; i++) delete [] elements[i];
-
-  delete [] elements;
   memory->sfree(params);
-  memory->destroy(elem2param);
+  memory->destroy(elem1param);
 
   if (allocated) {
     memory->destroy(setflag);
@@ -80,7 +71,6 @@ PairCoulStreitz::~PairCoulStreitz()
     memory->destroy(qeq_g);
     memory->destroy(qeq_z);
     memory->destroy(qeq_c);
-    delete [] map;
   }
 }
 
@@ -130,71 +120,19 @@ void PairCoulStreitz::settings(int narg, char **arg)
 
 void PairCoulStreitz::coeff(int narg, char **arg)
 {
-  int i,j,n;
-
   if (!allocated) allocate();
 
-  if (narg != 3 + atom->ntypes)
-    error->all(FLERR,"Incorrect args for pair coefficients");
-
-  // insure I,J args are * *
-
-  if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0)
-    error->all(FLERR,"Incorrect args for pair coefficients");
-
-  // read args that map atom types to elements in potential file
-  // map[i] = which element the Ith atom type is, -1 if "NULL"
-  // nelements = # of unique elements
-  // elements = list of element names
-
-  if (elements) {
-    for (i = 0; i < nelements; i++) delete [] elements[i];
-    delete [] elements;
-  }
-  elements = new char*[atom->ntypes];
-  for (i = 0; i < atom->ntypes; i++) elements[i] = nullptr;
-
-  nelements = 0;
-  for (i = 3; i < narg; i++) {
-    if (strcmp(arg[i],"NULL") == 0) {
-      map[i-2] = -1;
-      continue;
-    }
-    for (j = 0; j < nelements; j++)
-      if (strcmp(arg[i],elements[j]) == 0) break;
-    map[i-2] = j;
-    if (j == nelements) {
-      n = strlen(arg[i]) + 1;
-      elements[j] = new char[n];
-      strcpy(elements[j],arg[i]);
-      nelements++;
-    }
-  }
+  map_element2type(narg-3, arg+3);
 
   // read potential file and initialize potential parameters
 
   read_file(arg[2]);
   setup_params();
-  n = atom->ntypes;
-
-  // clear setflag since coeff() called once with I,J = * *
 
+  const int n = atom->ntypes;
   for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      setflag[i][j] = 0;
-
-  // set setflag i,j for type pairs where both are mapped to elements
-
-  int count = 0;
-  for (int i = 1; i <= n; i++)
-    for (int j = i; j <= n; j++)
-      if (map[i] >= 0 && map[j] >= 0) {
+    for (int j = 1; j <= n; j++)
         scale[i][j] = 1.0;
-        setflag[i][j] = 1;
-        count++;
-      }
-
-  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
 }
 
 /* ----------------------------------------------------------------------
@@ -310,10 +248,10 @@ void PairCoulStreitz::setup_params()
 {
   int i,m,n;
 
-  // set elem2param
+  // set elem1param
 
-  memory->destroy(elem2param);
-  memory->create(elem2param,nelements,"pair:elem2param");
+  memory->destroy(elem1param);
+  memory->create(elem1param,nelements,"pair:elem1param");
 
   for (i = 0; i < nelements; i++) {
     n = -1;
@@ -324,7 +262,7 @@ void PairCoulStreitz::setup_params()
       }
     }
     if (n < 0) error->all(FLERR,"Potential file is missing an entry");
-    elem2param[i] = n;
+    elem1param[i] = n;
   }
 
   // Wolf sum self energy
@@ -383,7 +321,7 @@ void PairCoulStreitz::compute(int eflag, int vflag)
     ytmp = x[i][1];
     ztmp = x[i][2];
     itype = map[type[i]];
-    iparam_i = elem2param[itype];
+    iparam_i = elem1param[itype];
     qi = q[i];
     zei = params[iparam_i].zeta;
 
@@ -403,7 +341,7 @@ void PairCoulStreitz::compute(int eflag, int vflag)
       j &= NEIGHMASK;
 
       jtype = map[type[j]];
-      iparam_j = elem2param[jtype];
+      iparam_j = elem1param[jtype];
       qj = q[j];
       zej = params[iparam_j].zeta;
       zj = params[iparam_j].zcore;
@@ -456,7 +394,7 @@ void PairCoulStreitz::compute(int eflag, int vflag)
     ytmp = x[i][1];
     ztmp = x[i][2];
     itype = map[type[i]];
-    iparam_i = elem2param[itype];
+    iparam_i = elem1param[itype];
     qi = q[i];
     zei = params[iparam_i].zeta;
 
@@ -475,7 +413,7 @@ void PairCoulStreitz::compute(int eflag, int vflag)
       j = jlist[jj];
       j &= NEIGHMASK;
       jtype = map[type[j]];
-      iparam_j = elem2param[jtype];
+      iparam_j = elem1param[jtype];
       qj = q[j];
       zej = params[iparam_j].zeta;
       zj = params[iparam_j].zcore;
diff --git a/src/pair_coul_streitz.h b/src/pair_coul_streitz.h
index 2f62846212..12da6afcfe 100644
--- a/src/pair_coul_streitz.h
+++ b/src/pair_coul_streitz.h
@@ -45,14 +45,8 @@ class PairCoulStreitz : public Pair {
   };
 
   int nmax;
-  int nelements;                // # of unique elements
-  char **elements;              // names of unique elements
-  int *elem2param;            // mapping from element triplets to parameters
-  int *map;                     // mapping from atom types to elements
-  int nparams;                  // # of stored parameter sets
-  int maxparam;                 // max # of parameter sets
   double precision;
-  Param *params;                // parameter set for an I-J-K interaction
+  Param *params;                // parameter sets for elements
 
   // Kspace parameters
   int kspacetype;
diff --git a/src/pair_hybrid.cpp b/src/pair_hybrid.cpp
index 377364b8e5..c12ec67351 100644
--- a/src/pair_hybrid.cpp
+++ b/src/pair_hybrid.cpp
@@ -114,7 +114,7 @@ void PairHybrid::compute(int eflag, int vflag)
 
   Respa *respa = nullptr;
   respaflag = 0;
-  if (strstr(update->integrate_style,"respa")) {
+  if (utils::strmatch(update->integrate_style,"^respa")) {
     respa = (Respa *) update->integrate;
     if (respa->nhybrid_styles > 0) respaflag = 1;
   }
@@ -468,10 +468,7 @@ void PairHybrid::coeff(int narg, char **arg)
       if (multiple[m]) {
         multflag = 1;
         if (narg < 4) error->all(FLERR,"Incorrect args for pair coefficients");
-        if (!isdigit(arg[3][0]))
-          error->all(FLERR,"Incorrect args for pair coefficients");
-        int index = utils::inumeric(FLERR,arg[3],false,lmp);
-        if (index == multiple[m]) break;
+        if (multiple[m] == utils::inumeric(FLERR,arg[3],false,lmp)) break;
         else continue;
       } else break;
     }
@@ -492,7 +489,7 @@ void PairHybrid::coeff(int narg, char **arg)
 
   // invoke sub-style coeff() starting with 1st remaining arg
 
-  if (!none) styles[m]->coeff(narg-1-multflag,&arg[1+multflag]);
+  if (!none) styles[m]->coeff(narg-1-multflag,arg+1+multflag);
 
   // if sub-style only allows one pair coeff call (with * * and type mapping)
   // then unset setflag/map assigned to that style before setting it below
diff --git a/src/pair_hybrid_overlay.cpp b/src/pair_hybrid_overlay.cpp
index fc78a8aef7..814b3b2f20 100644
--- a/src/pair_hybrid_overlay.cpp
+++ b/src/pair_hybrid_overlay.cpp
@@ -17,7 +17,6 @@
 #include "error.h"
 
 #include <cstring>
-#include <cctype>
 
 using namespace LAMMPS_NS;
 
@@ -51,10 +50,7 @@ void PairHybridOverlay::coeff(int narg, char **arg)
       if (multiple[m]) {
         multflag = 1;
         if (narg < 4) error->all(FLERR,"Incorrect args for pair coefficients");
-        if (!isdigit(arg[3][0]))
-          error->all(FLERR,"Incorrect args for pair coefficients");
-        int index = utils::inumeric(FLERR,arg[3],false,lmp);
-        if (index == multiple[m]) break;
+        if (multiple[m] == utils::inumeric(FLERR,arg[3],false,lmp)) break;
         else continue;
       } else break;
     }
@@ -75,7 +71,7 @@ void PairHybridOverlay::coeff(int narg, char **arg)
 
   // invoke sub-style coeff() starting with 1st remaining arg
 
-  if (!none) styles[m]->coeff(narg-1-multflag,&arg[1+multflag]);
+  if (!none) styles[m]->coeff(narg-1-multflag,arg+1+multflag);
 
   // set setflag and which type pairs map to which sub-style
   // if sub-style is none: set hybrid subflag, wipe out map
diff --git a/src/pair_lj96_cut.cpp b/src/pair_lj96_cut.cpp
index b68d595098..65f2d40e00 100644
--- a/src/pair_lj96_cut.cpp
+++ b/src/pair_lj96_cut.cpp
@@ -490,7 +490,7 @@ void PairLJ96Cut::init_style()
   int irequest;
   int respa = 0;
 
-  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
     if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
     if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
   }
@@ -505,7 +505,7 @@ void PairLJ96Cut::init_style()
 
   // set rRESPA cutoffs
 
-  if (strstr(update->integrate_style,"respa") &&
+  if (utils::strmatch(update->integrate_style,"^respa") &&
       ((Respa *) update->integrate)->level_inner >= 0)
     cut_respa = ((Respa *) update->integrate)->cutoff;
   else cut_respa = nullptr;
diff --git a/src/pair_lj_relres.cpp b/src/pair_lj_relres.cpp
new file mode 100644
index 0000000000..1f40d03aa9
--- /dev/null
+++ b/src/pair_lj_relres.cpp
@@ -0,0 +1,744 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author: Mark Chaimovich(RSM) mark.chaimovich@russianschool.com
+------------------------------------------------------------------------- */
+
+#include "pair_lj_relres.h"
+
+#include "atom.h"
+#include "citeme.h"
+#include "comm.h"
+#include "error.h"
+#include "force.h"
+#include "neigh_list.h"
+#include "memory.h"
+
+#include <cmath>
+#include <cstdlib>
+
+using namespace LAMMPS_NS;
+
+static const char cite_relres[] =
+  "Pair style lj/relres: doi:10.1021/acs.jctc.0c01003\n\n"
+  "@Article{Chaimovich1,\n"
+  " author = {A. Chaimovich, C. Peter, K. Kremer},\n"
+  " title = {Relative resolution: A hybrid formalism for fluid mixtures},\n"
+  " journal = {J.~Chem.~Phys.},\n"
+  " year =    2015,\n"
+  " volume =  143,\n"
+  " pages =   {243107}\n"
+  "@Article{Chaimovich2,\n"
+  " author = {M. Chaimovich, A. Chaimovich},\n"
+  " title = {Relative Resolution: A Computationally Efficient Implementation in LAMMPS},\n"
+  " journal = {J.~Chem.~Theory~Comput.},\n"
+  " year =    2021,\n"
+  " volume =  17,\n"
+  " pages =   {1045--1059}\n"
+  "}\n\n";
+
+/* ---------------------------------------------------------------------- */
+
+PairLJRelRes::PairLJRelRes(LAMMPS *lmp) : Pair(lmp)
+{
+  if (lmp->citeme) lmp->citeme->add(cite_relres);
+  writedata = 1;
+}
+
+/* ---------------------------------------------------------------------- */
+
+PairLJRelRes::~PairLJRelRes()
+{
+  if (allocated) {
+    memory->destroy(setflag);
+    memory->destroy(cutsq);
+    memory->destroy(cutfsq);
+
+    memory->destroy(cut);
+    memory->destroy(cut_inner);
+    memory->destroy(cut_inner_sq);
+    memory->destroy(cutf);
+    memory->destroy(cutf_inner);
+    memory->destroy(cutf_inner_sq);
+    memory->destroy(epsilon);
+    memory->destroy(sigma);
+    memory->destroy(epsilonf);
+    memory->destroy(sigmaf);
+    memory->destroy(lj1);
+    memory->destroy(lj2);
+    memory->destroy(lj3);
+    memory->destroy(lj4);
+    memory->destroy(ljsw0);
+    memory->destroy(ljsw1);
+    memory->destroy(ljsw2);
+    memory->destroy(ljsw3);
+    memory->destroy(ljsw4);
+    memory->destroy(ljf1);
+    memory->destroy(ljf2);
+    memory->destroy(ljf3);
+    memory->destroy(ljf4);
+    memory->destroy(ljswf0);
+    memory->destroy(ljswf1);
+    memory->destroy(ljswf2);
+    memory->destroy(ljswf3);
+    memory->destroy(ljswf4);
+    memory->destroy(offset);
+    memory->destroy(offsetsm);
+    memory->destroy(offsetsp);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void PairLJRelRes::compute(int eflag, int vflag)
+{
+  int i,j,ii,jj,inum,jnum,itype,jtype;
+  double xtmp,ytmp,ztmp,delx,dely,delz,evdwl,fpair;
+  double rsq,r2inv,r6inv,forcelj,factor_lj;
+  double r,t,tsq,fskin;
+  int *ilist,*jlist,*numneigh,**firstneigh;
+
+  evdwl = 0.0;
+  ev_init(eflag,vflag);
+
+  double **x = atom->x;
+  double **f = atom->f;
+  int *type = atom->type;
+  int nlocal = atom->nlocal;
+  double *special_lj = force->special_lj;
+  int newton_pair = force->newton_pair;
+
+  inum = list->inum;
+  ilist = list->ilist;
+  numneigh = list->numneigh;
+  firstneigh = list->firstneigh;
+
+  // loop over neighbors of my atoms
+
+  for (ii = 0; ii < inum; ii++) {
+    i = ilist[ii];
+    xtmp = x[i][0];
+    ytmp = x[i][1];
+    ztmp = x[i][2];
+    itype = type[i];
+    jlist = firstneigh[i];
+    jnum = numneigh[i];
+
+    for (jj = 0; jj < jnum; jj++) {
+      j = jlist[jj];
+      factor_lj = special_lj[sbmask(j)];
+      j &= NEIGHMASK;
+
+      delx = xtmp - x[j][0];
+      dely = ytmp - x[j][1];
+      delz = ztmp - x[j][2];
+      rsq = delx*delx + dely*dely + delz*delz;
+      jtype = type[j];
+
+      if (rsq < cutsq[itype][jtype]) {
+        r2inv = 1.0/rsq;
+        if (rsq < cutf_inner_sq[itype][jtype]) {
+          r6inv = r2inv*r2inv*r2inv;
+          forcelj = r6inv*(ljf1[itype][jtype]*r6inv-ljf2[itype][jtype]);
+        } else if (rsq < cutfsq[itype][jtype]) {
+          r = sqrt(rsq);
+          t = r - cutf_inner[itype][jtype];
+          tsq = t*t;
+          fskin = ljswf1[itype][jtype]+ljswf2[itype][jtype]*t+
+            ljswf3[itype][jtype]*tsq+ljswf4[itype][jtype]*tsq*t;
+          forcelj = fskin*r;
+        } else if (rsq < cut_inner_sq[itype][jtype]) {
+          r6inv = r2inv*r2inv*r2inv;
+          forcelj = r6inv*(lj1[itype][jtype]*r6inv-lj2[itype][jtype]);
+        } else {
+          r = sqrt(rsq);
+          t = r-cut_inner[itype][jtype];
+          tsq = t*t;
+          fskin = ljsw1[itype][jtype]+ljsw2[itype][jtype]*t+
+            ljsw3[itype][jtype]*tsq+ljsw4[itype][jtype]*tsq*t;
+          forcelj = fskin*r;
+        }
+
+        fpair = factor_lj*forcelj*r2inv;
+
+        f[i][0] += delx*fpair;
+        f[i][1] += dely*fpair;
+        f[i][2] += delz*fpair;
+        if (newton_pair || j < nlocal) {
+          f[j][0] -= delx*fpair;
+          f[j][1] -= dely*fpair;
+          f[j][2] -= delz*fpair;
+        }
+
+        if (eflag) {
+          if (rsq < cutf_inner_sq[itype][jtype]) {
+            evdwl = r6inv*(ljf3[itype][jtype]*r6inv-
+                           ljf4[itype][jtype])-offsetsm[itype][jtype];
+          } else if (rsq < cutfsq[itype][jtype]) {
+            evdwl = ljswf0[itype][jtype]-ljswf1[itype][jtype]*t-
+              ljswf2[itype][jtype]*tsq/2.0-ljswf3[itype][jtype]*tsq*t/3.0-
+              ljswf4[itype][jtype]*tsq*tsq/4.0-offsetsp[itype][jtype];
+          } else if (rsq < cut_inner_sq[itype][jtype]) {
+            evdwl = r6inv*(lj3[itype][jtype]*r6inv-
+                           lj4[itype][jtype])-offset[itype][jtype];
+          } else {
+            evdwl = ljsw0[itype][jtype]-ljsw1[itype][jtype]*t-
+              ljsw2[itype][jtype]*tsq/2.0-ljsw3[itype][jtype]*tsq*t/3.0-
+              ljsw4[itype][jtype]*tsq*tsq/4.0-offset[itype][jtype];
+          }
+          evdwl *= factor_lj;
+        }
+
+        if (evflag) ev_tally(i,j,nlocal,newton_pair,
+                             evdwl,0.0,fpair,delx,dely,delz);
+      }
+    }
+  }
+
+  if (vflag_fdotr) virial_fdotr_compute();
+}
+
+/* ----------------------------------------------------------------------
+   allocate all arrays
+------------------------------------------------------------------------- */
+
+void PairLJRelRes::allocate()
+{
+  allocated = 1;
+  int n = atom->ntypes;
+
+  memory->create(setflag,n+1,n+1,"pair:setflag");
+  for (int i = 1; i <= n; i++)
+    for (int j = i; j <= n; j++)
+      setflag[i][j] = 0;
+
+  memory->create(cutsq,n+1,n+1,"pair:cutsq");
+  memory->create(cutfsq,n+1,n+1,"pair:cutfsq");
+
+  memory->create(cut,n+1,n+1,"pair:cut");
+  memory->create(cutf,n+1,n+1,"pair:cutf");
+  memory->create(cut_inner,n+1,n+1,"pair:cut_inner");
+  memory->create(cutf_inner,n+1,n+1,"pair:cutf_inner");
+  memory->create(cut_inner_sq,n+1,n+1,"pair:cut_inner_sq");
+  memory->create(cutf_inner_sq,n+1,n+1,"pair:cutf_inner_sq");
+  memory->create(epsilon,n+1,n+1,"pair:epsilon");
+  memory->create(sigma,n+1,n+1,"pair:sigma");
+  memory->create(epsilonf,n+1,n+1,"pair:epsilonf");
+  memory->create(sigmaf,n+1,n+1,"pair:sigmaf");
+  memory->create(lj1,n+1,n+1,"pair:lj1");
+  memory->create(lj2,n+1,n+1,"pair:lj2");
+  memory->create(lj3,n+1,n+1,"pair:lj3");
+  memory->create(lj4,n+1,n+1,"pair:lj4");
+  memory->create(ljf1,n+1,n+1,"pair:ljf1");
+  memory->create(ljf2,n+1,n+1,"pair:ljf2");
+  memory->create(ljf3,n+1,n+1,"pair:ljf3");
+  memory->create(ljf4,n+1,n+1,"pair:ljf4");
+  memory->create(ljsw0,n+1,n+1,"pair:ljsw0");
+  memory->create(ljsw1,n+1,n+1,"pair:ljsw1");
+  memory->create(ljsw2,n+1,n+1,"pair:ljsw2");
+  memory->create(ljsw3,n+1,n+1,"pair:ljsw3");
+  memory->create(ljsw4,n+1,n+1,"pair:ljsw4");
+  memory->create(ljswf0,n+1,n+1,"pair:ljswf0");
+  memory->create(ljswf1,n+1,n+1,"pair:ljswf1");
+  memory->create(ljswf2,n+1,n+1,"pair:ljswf2");
+  memory->create(ljswf3,n+1,n+1,"pair:ljswf3");
+  memory->create(ljswf4,n+1,n+1,"pair:ljswf4");
+  memory->create(offset,n+1,n+1,"pair:offset");
+  memory->create(offsetsp,n+1,n+1,"pair:offsetsp");
+  memory->create(offsetsm,n+1,n+1,"pair:offsetsm");
+}
+
+/* ----------------------------------------------------------------------
+   global settings
+------------------------------------------------------------------------- */
+
+void PairLJRelRes::settings(int narg, char **arg)
+{
+  if (narg != 4) error->all(FLERR,"Illegal pair_style command");
+
+  cutf_inner_global = utils::numeric(FLERR,arg[0],false,lmp);
+  cutf_global = utils::numeric(FLERR,arg[1],false,lmp);
+  cut_inner_global = utils::numeric(FLERR,arg[2],false,lmp);
+  cut_global = utils::numeric(FLERR,arg[3],false,lmp);
+  if (cut_inner_global <= 0.0 || cut_inner_global > cut_global)
+    error->all(FLERR,"Illegal pair_style command");
+  if (cutf_inner_global <= 0.0 || cutf_inner_global > cutf_global)
+    error->all(FLERR,"Illegal pair_style command");
+  if (cutf_global > cut_inner_global)
+    error->all(FLERR,"Illegal pair_style command");
+
+  // reset cutoffs that have been explicitly set
+
+  if (allocated) {
+    int i,j;
+    for (i = 1; i <= atom->ntypes; i++)
+      for (j = i; j <= atom->ntypes; j++)
+        if (setflag[i][j]) {
+          cut_inner[i][j] = cut_inner_global;
+          cut[i][j] = cut_global;
+          cutf_inner[i][j] = cutf_inner_global;
+          cutf[i][j] = cutf_global;
+        }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   set coeffs for one or more type pairs
+------------------------------------------------------------------------- */
+
+void PairLJRelRes::coeff(int narg, char **arg)
+{
+  if (narg != 6 && narg != 10)
+    error->all(FLERR,"Incorrect args for pair coefficients");
+  if (!allocated) allocate();
+
+  int ilo,ihi,jlo,jhi;
+  utils::bounds(FLERR,arg[0],1,atom->ntypes,ilo,ihi,error);
+  utils::bounds(FLERR,arg[1],1,atom->ntypes,jlo,jhi,error);
+
+  double epsilonf_one = utils::numeric(FLERR,arg[2],false,lmp);
+  double sigmaf_one = utils::numeric(FLERR,arg[3],false,lmp);
+  double epsilon_one = utils::numeric(FLERR,arg[4],false,lmp);
+  double sigma_one = utils::numeric(FLERR,arg[5],false,lmp);
+
+  double cut_inner_one = cut_inner_global;
+  double cut_one = cut_global;
+  double cutf_inner_one = cutf_inner_global;
+  double cutf_one = cutf_global;
+
+  if (narg == 10) {
+    cutf_inner_one = utils::numeric(FLERR,arg[6],false,lmp);
+    cutf_one = utils::numeric(FLERR,arg[7],false,lmp);
+    cut_inner_one = utils::numeric(FLERR,arg[8],false,lmp);
+    cut_one = utils::numeric(FLERR,arg[9],false,lmp);
+  }
+
+  if (cut_inner_one <= 0.0 || cut_inner_one > cut_one)
+    error->all(FLERR,"Incorrect args for pair coefficients");
+  if (cutf_inner_one <= 0.0 || cutf_inner_one > cutf_one)
+    error->all(FLERR,"Incorrect args for pair coefficients");
+  if (cutf_one > cut_inner_one)
+    error->all(FLERR,"Incorrect args for pair coefficients");
+  if (epsilon_one == 0.0) {  //set cutoff for fg interactions
+    cut_inner_one = cutf_one;
+    cut_one = cutf_one;
+  }
+
+  int count = 0;
+  for (int i = ilo; i <= ihi; i++) {
+    for (int j = MAX(jlo,i); j <= jhi; j++) {
+      epsilon[i][j] = epsilon_one;
+      sigma[i][j] = sigma_one;
+      epsilonf[i][j] = epsilonf_one;
+      sigmaf[i][j] = sigmaf_one;
+      cut_inner[i][j] = cut_inner_one;
+      cut[i][j] = cut_one;
+      cutf_inner[i][j] = cutf_inner_one;
+      cutf[i][j] = cutf_one;
+      setflag[i][j] = 1;
+      count++;
+    }
+  }
+
+  if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
+}
+
+/* ----------------------------------------------------------------------
+   init for one type pair i,j and corresponding j,i
+------------------------------------------------------------------------- */
+
+double PairLJRelRes::init_one(int i, int j)
+{ double ljswc0,ljswc3,ljswc4;
+// mixing rules:
+//   fg and cg - no mixing;
+//   fg and fg or fg anf hybrid - mixing fg parameters only
+//   cg and cg of cg and hybrid - mixing cg parameters only
+//   hybrid and hybrid - mixing fg and cg parameters
+
+  if (setflag[i][j] == 0) {
+    if (((epsilon[i][i] == 0.0) && (epsilonf[j][j] == 0.0))
+        || ((epsilonf[i][i] == 0.0) && (epsilon[j][j] == 0.0))) { //no mixing
+      epsilon[i][j] = 0.0;
+      epsilonf[i][j] = 0.0;
+      sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]);
+      sigmaf[i][j] = mix_distance(sigmaf[i][i],sigmaf[j][j]);
+      cut_inner[i][j] = cutf[i][j] = cutf_inner[i][j] = cut[i][j] = 0.0;
+    } else if ((epsilon[i][i] == 0.0) || (epsilon[j][j] == 0.0)) { // fg only
+      epsilon[i][j] = 0.0;
+      sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]);
+      epsilonf[i][j] = mix_energy(epsilonf[i][i],epsilonf[j][j],
+                                  sigmaf[i][i],sigmaf[j][j]);
+      sigmaf[i][j] = mix_distance(sigmaf[i][i],sigmaf[j][j]);
+      cutf_inner[i][j] = mix_distance(cutf_inner[i][i],cutf_inner[j][j]);
+      cutf[i][j] = mix_distance(cutf[i][i],cutf[j][j]);
+      cut_inner[i][j] = cutf[i][j];
+      cut[i][j] = cutf[i][j];
+    } else if ((epsilonf[i][i] == 0.0) || (epsilonf[j][j] == 0.0)) { // cg only
+      epsilonf[i][j] = 0.0;
+      epsilon[i][j] = mix_energy(epsilon[i][i],epsilon[j][j],
+                                 sigma[i][i],sigma[j][j]);
+      sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]);
+      sigmaf[i][j] = mix_distance(sigmaf[i][i],sigmaf[j][j]);
+      cut_inner[i][j] = mix_distance(cut_inner[i][i],cut_inner[j][j]);
+      cut[i][j] = mix_distance(cut[i][i],cut[j][j]);
+      cutf_inner[i][j] = mix_distance(cutf_inner[i][i],cutf_inner[j][j]);
+      cutf[i][j] = mix_distance(cutf[i][i],cutf[j][j]);
+    } else {                                              // fg and cg
+      epsilon[i][j] = mix_energy(epsilon[i][i],epsilon[j][j],
+                                 sigma[i][i],sigma[j][j]);
+      sigma[i][j] = mix_distance(sigma[i][i],sigma[j][j]);
+      epsilonf[i][j] = mix_energy(epsilonf[i][i],epsilonf[j][j],
+                                  sigmaf[i][i],sigmaf[j][j]);
+      sigmaf[i][j] = mix_distance(sigmaf[i][i],sigmaf[j][j]);
+      cut_inner[i][j] = mix_distance(cut_inner[i][i],cut_inner[j][j]);
+      cut[i][j] = mix_distance(cut[i][i],cut[j][j]);
+      cutf_inner[i][j] = mix_distance(cutf_inner[i][i],cutf_inner[j][j]);
+      cutf[i][j] = mix_distance(cutf[i][i],cutf[j][j]);
+    }
+  }
+
+  cut_inner_sq[i][j] = cut_inner[i][j]*cut_inner[i][j];
+  cutf_inner_sq[i][j] = cutf_inner[i][j]*cutf_inner[i][j];
+  cutfsq[i][j] = cutf[i][j]*cutf[i][j];
+
+  if (epsilon[i][j] != 0) { // cg or fg+cg (cut coefficients)
+    lj1[i][j] = 48.0 * epsilon[i][j] * pow(sigma[i][j],12.0);
+    lj2[i][j] = 24.0 * epsilon[i][j] * pow(sigma[i][j],6.0);
+    lj3[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],12.0);
+    lj4[i][j] = 4.0 * epsilon[i][j] * pow(sigma[i][j],6.0);
+    if (cut_inner[i][j] != cut[i][j]) {
+      double r6inv = 1.0/pow(cut_inner[i][j],6.0);
+      double t = cut[i][j] - cut_inner[i][j];
+      double tsq = t*t;
+      double ratio = sigma[i][j] / cut_inner[i][j];
+      ljsw0[i][j] = 4.0*epsilon[i][j]*(pow(ratio,12.0) - pow(ratio,6.0));
+      ljsw1[i][j] = r6inv*(lj1[i][j]*r6inv-lj2[i][j]) / cut_inner[i][j];
+      ljsw2[i][j] = -r6inv * (13.0*lj1[i][j]*r6inv - 7.0*lj2[i][j]) /
+        cut_inner_sq[i][j];
+      ljsw3[i][j] = -(3.0/tsq) * (ljsw1[i][j] + 2.0/3.0*ljsw2[i][j]*t);
+      ljsw4[i][j] = -1.0/(3.0*tsq) * (ljsw2[i][j] + 2.0*ljsw3[i][j]*t);
+      if (offset_flag) {
+        offset[i][j] = ljsw0[i][j] - ljsw1[i][j]*t - ljsw2[i][j]*tsq/2.0 -
+          ljsw3[i][j]*tsq*t/3.0 - ljsw4[i][j]*tsq*tsq/4.0;
+      } else offset[i][j] = 0.0;
+    } else {
+      ljsw0[i][j] = 0.0;
+      ljsw1[i][j] = 0.0;
+      ljsw2[i][j] = 0.0;
+      ljsw3[i][j] = 0.0;
+      ljsw4[i][j] = 0.0;
+      double ratio = sigma[i][j] / cut_inner[i][j];
+      if (offset_flag)
+        offset[i][j] = 4.0*epsilon[i][j]*(pow(ratio,12.0) - pow(ratio,6.0));
+      else offset[i][j] = 0.0;
+    }
+  } else {
+    ljsw0[i][j] = 0.0;
+    ljsw1[i][j] = 0.0;
+    ljsw2[i][j] = 0.0;
+    ljsw3[i][j] = 0.0;
+    ljsw4[i][j] = 0.0;
+    lj1[i][j] = 0.0;
+    lj2[i][j] = 0.0;
+    lj3[i][j] = 0.0;
+    lj4[i][j] = 0.0;
+    offset[i][j] = 0.0;
+  }
+
+  if (epsilonf[i][j] != 0 ) {  // fg (cut=cutf coefficients)
+    ljf1[i][j] = 48.0 * epsilonf[i][j] * pow(sigmaf[i][j],12.0);
+    ljf2[i][j] = 24.0 * epsilonf[i][j] * pow(sigmaf[i][j],6.0);
+    ljf3[i][j] = 4.0 * epsilonf[i][j] * pow(sigmaf[i][j],12.0);
+    ljf4[i][j] = 4.0 * epsilonf[i][j] * pow(sigmaf[i][j],6.0);
+    if (cutf_inner[i][j] != cutf[i][j]) {
+      double r6inv = 1.0/pow(cutf_inner[i][j],6.0);
+      double t = cutf[i][j] - cutf_inner[i][j];
+      double tsq = t*t;
+      double ratio = sigmaf[i][j] / cutf_inner[i][j];
+      ljswf0[i][j] = 4.0*epsilonf[i][j]*(pow(ratio,12.0) - pow(ratio,6.0));
+      ljswf1[i][j] = r6inv*(ljf1[i][j]*r6inv-ljf2[i][j]) / cutf_inner[i][j];
+      ljswf2[i][j] = -r6inv * (13.0*ljf1[i][j]*r6inv - 7.0*ljf2[i][j]) /
+        cutf_inner_sq[i][j];
+      ljswf3[i][j] = -(3.0/tsq) * (ljswf1[i][j] + 2.0/3.0*ljswf2[i][j]*t);
+      ljswf4[i][j] = -1.0/(3.0*tsq) * (ljswf2[i][j] + 2.0*ljswf3[i][j]*t);
+      offsetsp[i][j] = ljswf0[i][j] - ljswf1[i][j]*t - ljswf2[i][j]*tsq/2.0-
+        ljswf3[i][j]*tsq*t/3.0 - ljswf4[i][j]*tsq*tsq/4.0;
+    } else {
+      ljswf0[i][j] = 0.0;
+      ljswf1[i][j] = 0.0;
+      ljswf2[i][j] = 0.0;
+      ljswf3[i][j] = 0.0;
+      ljswf4[i][j] = 0.0;
+      double ratio = sigmaf[i][j] / cutf_inner[i][j];
+      offsetsp[i][j] = 4.0*epsilonf[i][j]*(pow(ratio,12.0) - pow(ratio,6.0));
+    }
+  } else {
+    ljswf0[i][j] = 0.0;
+    ljswf1[i][j] = 0.0;
+    ljswf2[i][j] = 0.0;
+    ljswf3[i][j] = 0.0;
+    ljswf4[i][j] = 0.0;
+    ljf4[i][j] = 0.0;
+    ljf1[i][j] = 0.0;
+    ljf2[i][j] = 0.0;
+    ljf3[i][j] = 0.0;
+    offsetsp[i][j] = 0.0;
+  }
+
+  if (epsilon[i][j] != 0) {  // cg or fg+cg (cutf coefficients)
+    if (cutf_inner[i][j] != cutf[i][j]) {
+      double r2inv = 1.0/pow(cutf[i][j],2.0);
+      double r6inv = r2inv * r2inv * r2inv;
+      double t = cutf[i][j] - cutf_inner[i][j];
+      double tsq = t*t;
+      double tsqinv = 1.0/tsq;
+      double ratio = sigma[i][j] / cutf[i][j];
+      double Et = 4.0 * epsilon[i][j] * (pow(ratio,12.0) - pow(ratio,6.0));
+      double Ft = r6inv * (lj1[i][j] * r6inv - lj2[i][j]) / cutf[i][j];
+      double dFt = -r6inv * (13.0*lj1[i][j]*r6inv - 7.0*lj2[i][j]) * r2inv;
+      double A = Ft + dFt * t / 3.0;
+
+      ljswc3 = 3.0 * A * tsqinv;
+      ljswc4 = -(2.0 * Ft + dFt * t) * tsqinv / t;
+      ljswc0 = Et + ljswc3 * t * tsq /3.0 + ljswc4 * tsq * tsq / 4.0;
+      offsetsm[i][j] = ljswc0;
+    } else {
+      ljswc0 = 0.0;
+      ljswc3 = 0.0;
+      ljswc4 = 0.0;
+      double ratio = sigma[i][j] / cutf_inner[i][j];
+      offsetsm[i][j] = 4.0*epsilon[i][j]*(pow(ratio,12.0) - pow(ratio,6.0));
+    }
+  } else {
+    ljswc0 = 0.0;
+    ljswc3 = 0.0;
+    ljswc4 = 0.0;
+    offsetsm[i][j] = 0.0;
+  }
+  // combine cutf coefficients
+  ljswf0[i][j] += ljswc0;
+  ljswf3[i][j] += ljswc3;
+  ljswf4[i][j] += ljswc4;
+
+  // combine shifting constants
+  offsetsp[i][j] += offset[i][j];
+  offsetsm[i][j] = offsetsp[i][j] - offsetsm[i][j];
+
+  if (i !=j) {
+    cut[j][i] = cut[i][j];
+    cutsq[j][i] = cutsq[i][j];
+    cutf[j][i] = cutf[i][j];
+    cutfsq[j][i] = cutfsq[i][j];
+    cut_inner[j][i] = cut_inner[i][j];
+    cut_inner_sq[j][i] = cut_inner_sq[i][j];
+    cutf_inner[j][i] = cutf_inner[i][j];
+    cutf_inner_sq[j][i] = cutf_inner_sq[i][j];
+    lj1[j][i] = lj1[i][j];
+    lj2[j][i] = lj2[i][j];
+    lj3[j][i] = lj3[i][j];
+    lj4[j][i] = lj4[i][j];
+    ljsw0[j][i] = ljsw0[i][j];
+    ljsw1[j][i] = ljsw1[i][j];
+    ljsw2[j][i] = ljsw2[i][j];
+    ljsw3[j][i] = ljsw3[i][j];
+    ljsw4[j][i] = ljsw4[i][j];
+    offset[j][i] = offset[i][j];
+    ljf1[j][i] = ljf1[i][j];
+    ljf2[j][i] = ljf2[i][j];
+    ljf3[j][i] = ljf3[i][j];
+    ljf4[j][i] = ljf4[i][j];
+    ljswf0[j][i] = ljswf0[i][j];
+    ljswf1[j][i] = ljswf1[i][j];
+    ljswf2[j][i] = ljswf2[i][j];
+    ljswf3[j][i] = ljswf3[i][j];
+    ljswf4[j][i] = ljswf4[i][j];
+    offsetsp[j][i] = offsetsp[i][j];
+    offsetsm[j][i] = offsetsm[i][j];
+  }
+
+  return cut[i][j];
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairLJRelRes::write_restart(FILE *fp)
+{
+  write_restart_settings(fp);
+
+  int i,j;
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++) {
+      fwrite(&setflag[i][j],sizeof(int),1,fp);
+      if (setflag[i][j]) {
+        fwrite(&epsilonf[i][j],sizeof(double),1,fp);
+        fwrite(&sigmaf[i][j],sizeof(double),1,fp);
+        fwrite(&epsilon[i][j],sizeof(double),1,fp);
+        fwrite(&sigma[i][j],sizeof(double),1,fp);
+        fwrite(&cutf_inner[i][j],sizeof(double),1,fp);
+        fwrite(&cutf[i][j],sizeof(double),1,fp);
+        fwrite(&cut_inner[i][j],sizeof(double),1,fp);
+        fwrite(&cut[i][j],sizeof(double),1,fp);
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairLJRelRes::read_restart(FILE *fp)
+{
+  read_restart_settings(fp);
+  allocate();
+
+  int i,j;
+  int me = comm->me;
+  for (i = 1; i <= atom->ntypes; i++)
+    for (j = i; j <= atom->ntypes; j++) {
+      if (me == 0) fread(&setflag[i][j],sizeof(int),1,fp);
+      MPI_Bcast(&setflag[i][j],1,MPI_INT,0,world);
+      if (setflag[i][j]) {
+        if (me == 0) {
+          fread(&epsilonf[i][j],sizeof(double),1,fp);
+          fread(&sigmaf[i][j],sizeof(double),1,fp);
+          fread(&epsilon[i][j],sizeof(double),1,fp);
+          fread(&sigma[i][j],sizeof(double),1,fp);
+          fread(&cutf_inner[i][j],sizeof(double),1,fp);
+          fread(&cutf[i][j],sizeof(double),1,fp);
+          fread(&cut_inner[i][j],sizeof(double),1,fp);
+          fread(&cut[i][j],sizeof(double),1,fp);
+        }
+        MPI_Bcast(&epsilonf[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&sigmaf[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&epsilon[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&sigma[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&cutf_inner[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&cutf[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&cut_inner[i][j],1,MPI_DOUBLE,0,world);
+        MPI_Bcast(&cut[i][j],1,MPI_DOUBLE,0,world);
+      }
+    }
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to restart file
+------------------------------------------------------------------------- */
+
+void PairLJRelRes::write_restart_settings(FILE *fp)
+{
+  fwrite(&cutf_inner_global,sizeof(double),1,fp);
+  fwrite(&cutf_global,sizeof(double),1,fp);
+  fwrite(&cut_inner_global,sizeof(double),1,fp);
+  fwrite(&cut_global,sizeof(double),1,fp);
+  fwrite(&offset_flag,sizeof(int),1,fp);
+  fwrite(&mix_flag,sizeof(int),1,fp);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 reads from restart file, bcasts
+------------------------------------------------------------------------- */
+
+void PairLJRelRes::read_restart_settings(FILE *fp)
+{
+  int me = comm->me;
+  if (me == 0) {
+    fread(&cutf_inner_global,sizeof(double),1,fp);
+    fread(&cutf_global,sizeof(double),1,fp);
+    fread(&cut_inner_global,sizeof(double),1,fp);
+    fread(&cut_global,sizeof(double),1,fp);
+    fread(&offset_flag,sizeof(int),1,fp);
+    fread(&mix_flag,sizeof(int),1,fp);
+  }
+  MPI_Bcast(&cutf_inner_global,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&cutf_global,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&cut_inner_global,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&cut_global,1,MPI_DOUBLE,0,world);
+  MPI_Bcast(&offset_flag,1,MPI_INT,0,world);
+  MPI_Bcast(&mix_flag,1,MPI_INT,0,world);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes to data file
+------------------------------------------------------------------------- */
+
+void PairLJRelRes::write_data(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    fprintf(fp,"%d %g %g %g %g\n",i,epsilonf[i][i],sigmaf[i][i],
+            epsilon[i][i],sigma[i][i]);
+}
+
+/* ----------------------------------------------------------------------
+   proc 0 writes all pairs to data file
+------------------------------------------------------------------------- */
+
+void PairLJRelRes::write_data_all(FILE *fp)
+{
+  for (int i = 1; i <= atom->ntypes; i++)
+    for (int j = i; j <= atom->ntypes; j++)
+      fprintf(fp,"%d %d %g %g %g %g %g %g %g %g\n",i,j,
+              epsilonf[i][j],sigmaf[i][j],epsilon[i][j],sigma[i][j],
+              cutf_inner[i][j],cutf[i][j],cut_inner[i][j],cut[i][j]);
+}
+
+/* ---------------------------------------------------------------------- */
+double PairLJRelRes::single(int /*i*/, int /*j*/, int itype, int jtype,
+                            double rsq, double /*factor_coul*/,
+                            double factor_lj, double &fforce)
+{
+  double r2inv,r6inv,forcelj,philj,r,t,tsq,fskin;
+
+  r2inv = 1.0/rsq;
+  if (rsq < cutf_inner_sq[itype][jtype]) {
+    r6inv = r2inv*r2inv*r2inv;
+    forcelj = r6inv*(ljf1[itype][jtype]*r6inv-ljf2[itype][jtype]);
+  } else if (rsq < cutfsq[itype][jtype]) {
+    r = sqrt(rsq);
+    t = r - cutf_inner[itype][jtype];
+    tsq = t*t;
+    fskin = ljswf1[itype][jtype]+ljswf2[itype][jtype]*t+
+      ljswf3[itype][jtype]*tsq+ljswf4[itype][jtype]*tsq*t;
+    forcelj = fskin*r;
+  } else if (rsq < cut_inner_sq[itype][jtype]) {
+    r6inv = r2inv*r2inv*r2inv;
+    forcelj = r6inv * (lj1[itype][jtype]*r6inv-lj2[itype][jtype]);
+  } else {
+    r = sqrt(rsq);
+    t = r - cut_inner[itype][jtype];
+    tsq = t*t;
+    fskin = ljsw1[itype][jtype] + ljsw2[itype][jtype]*t +
+      ljsw3[itype][jtype]*tsq + ljsw4[itype][jtype]*tsq*t;
+    forcelj = fskin*r;
+  }
+  fforce = factor_lj*forcelj*r2inv;
+
+  if (rsq < cutf_inner_sq[itype][jtype]) {
+    philj = r6inv*(ljf3[itype][jtype]*r6inv-
+                   ljf4[itype][jtype])-offsetsm[itype][jtype];
+  } else if (rsq < cutfsq[itype][jtype]) {
+    philj = ljswf0[itype][jtype]-ljswf1[itype][jtype]*t-
+      ljswf2[itype][jtype]*tsq/2.0-ljswf3[itype][jtype]*tsq*t/3.0-
+      ljswf4[itype][jtype]*tsq*tsq/4.0-offsetsp[itype][jtype];
+  } else if (rsq < cut_inner_sq[itype][jtype]) {
+    philj = r6inv * (lj3[itype][jtype]*r6inv - lj4[itype][jtype]) -
+      offset[itype][jtype];
+  } else {
+    philj = ljsw0[itype][jtype] - ljsw1[itype][jtype]*t -
+      ljsw2[itype][jtype]*tsq/2.0 - ljsw3[itype][jtype]*tsq*t/3.0 -
+      ljsw4[itype][jtype]*tsq*tsq/4.0 - offset[itype][jtype];
+  }
+  return factor_lj*philj;
+}
diff --git a/src/pair_lj_relres.h b/src/pair_lj_relres.h
new file mode 100644
index 0000000000..6265c519fa
--- /dev/null
+++ b/src/pair_lj_relres.h
@@ -0,0 +1,74 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef PAIR_CLASS
+
+PairStyle(lj/relres,PairLJRelRes)
+
+#else
+
+#ifndef LMP_PAIR_LJ_RELRES_H
+#define LMP_PAIR_LJ_RELRES_H
+
+#include "pair.h"
+
+namespace LAMMPS_NS {
+
+class PairLJRelRes : public Pair {
+ public:
+  PairLJRelRes(class LAMMPS *);
+  virtual ~PairLJRelRes();
+  virtual void compute(int, int);
+  void settings(int, char **);
+  void coeff(int, char **);
+  double init_one(int, int);
+  void write_restart(FILE *);
+  void read_restart(FILE *);
+  void write_restart_settings(FILE *);
+  void read_restart_settings(FILE *);
+  void write_data(FILE *);
+  void write_data_all(FILE *);
+  double single(int, int, int, int, double, double, double, double &);
+
+ protected:
+  double cut_inner_global, cut_global, cutf_inner_global, cutf_global;
+  double **cut,**cut_inner,**cut_inner_sq,**cutf,**cutfsq,**cutf_inner,**cutf_inner_sq;
+  double **epsilon,**sigma;
+  double **epsilonf,**sigmaf;
+  double **lj1,**lj2,**lj3,**lj4;
+  double **ljf1,**ljf2,**ljf3,**ljf4;
+  double **ljsw0,**ljsw1,**ljsw2,**ljsw3,**ljsw4;
+  double **ljswf0,**ljswf1,**ljswf2,**ljswf3,**ljswf4;
+  double **offset,**offsetsp,**offsetsm;
+
+  void allocate();
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Incorrect args for pair coefficients
+
+Self-explanatory.  Check the input script or data file.
+
+*/
diff --git a/src/pair_mie_cut.cpp b/src/pair_mie_cut.cpp
index 043ad3aeaa..503ed60d1b 100644
--- a/src/pair_mie_cut.cpp
+++ b/src/pair_mie_cut.cpp
@@ -499,7 +499,7 @@ void PairMIECut::init_style()
   int irequest;
   int respa = 0;
 
-  if (update->whichflag == 1 && strstr(update->integrate_style,"respa")) {
+  if (update->whichflag == 1 && utils::strmatch(update->integrate_style,"^respa")) {
     if (((Respa *) update->integrate)->level_inner >= 0) respa = 1;
     if (((Respa *) update->integrate)->level_middle >= 0) respa = 2;
   }
@@ -514,7 +514,7 @@ void PairMIECut::init_style()
 
   // set rRESPA cutoffs
 
-  if (strstr(update->integrate_style,"respa") &&
+  if (utils::strmatch(update->integrate_style,"^respa") &&
       ((Respa *) update->integrate)->level_inner >= 0)
     cut_respa = ((Respa *) update->integrate)->cutoff;
   else cut_respa = nullptr;
diff --git a/src/potential_file_reader.cpp b/src/potential_file_reader.cpp
index 2ad8bbb764..2730a3d109 100644
--- a/src/potential_file_reader.cpp
+++ b/src/potential_file_reader.cpp
@@ -40,16 +40,19 @@ using namespace LAMMPS_NS;
  * \param  lmp             Pointer to LAMMPS instance
  * \param  filename        Name of file to be read
  * \param  potential_name  Name of potential style for error messages
- * \param  auto_convert    Bitmask of supported unit conversions */
+ * \param  name_suffix     Suffix added to potential name in error messages
+ * \param  auto_convert    Bitmask of supported unit conversions
+ */
 
 PotentialFileReader::PotentialFileReader(LAMMPS *lmp,
                                          const std::string &filename,
                                          const std::string &potential_name,
+                                         const std::string &name_suffix,
                                          const int auto_convert) :
   Pointers(lmp),
   reader(nullptr),
   filename(filename),
-  filetype(potential_name + " potential"),
+  filetype(potential_name + name_suffix),
   unit_convert(auto_convert)
 {
   if (comm->me != 0) {
@@ -66,6 +69,20 @@ PotentialFileReader::PotentialFileReader(LAMMPS *lmp,
   }
 }
 
+/*
+ * \param  lmp             Pointer to LAMMPS instance
+ * \param  filename        Name of file to be read
+ * \param  potential_name  Name of potential style for error messages
+ * \param  auto_convert    Bitmask of supported unit conversions
+ */
+PotentialFileReader::PotentialFileReader(LAMMPS *lmp,
+                                         const std::string &filename,
+                                         const std::string &potential_name,
+                                         const int auto_convert) :
+  PotentialFileReader(lmp, filename, potential_name, " potential", auto_convert)
+{
+}
+
 /** Closes the file */
 
 PotentialFileReader::~PotentialFileReader() {
diff --git a/src/potential_file_reader.h b/src/potential_file_reader.h
index d3befca282..4f69b8f757 100644
--- a/src/potential_file_reader.h
+++ b/src/potential_file_reader.h
@@ -38,6 +38,10 @@ namespace LAMMPS_NS
     PotentialFileReader(class LAMMPS *lmp, const std::string &filename,
                         const std::string &potential_name,
                         const int auto_convert = 0);
+    PotentialFileReader(class LAMMPS *lmp, const std::string &filename,
+                        const std::string &potential_name,
+                        const std::string &name_suffix,
+                        const int auto_convert = 0);
     virtual ~PotentialFileReader();
 
     void ignore_comments(bool value);
diff --git a/src/procmap.cpp b/src/procmap.cpp
index b8e6e02ed5..87ab415e5e 100644
--- a/src/procmap.cpp
+++ b/src/procmap.cpp
@@ -22,6 +22,7 @@
 #include "error.h"
 #include "math_extra.h"
 #include "memory.h"
+#include "tokenizer.h"
 #include "universe.h"
 
 #include <cmath>
@@ -300,12 +301,16 @@ void ProcMap::custom_grid(char *cfile, int nprocs,
     }
   }
 
-  int n = strlen(line) + 1;
-  MPI_Bcast(&n,1,MPI_INT,0,world);
-  MPI_Bcast(line,n,MPI_CHAR,0,world);
-
-  int rv = sscanf(line,"%d %d %d",&procgrid[0],&procgrid[1],&procgrid[2]);
-  if (rv != 3) error->all(FLERR,"Processors custom grid file is inconsistent");
+  MPI_Bcast(line,MAXLINE,MPI_CHAR,0,world);
+  try {
+    ValueTokenizer procs(line);
+    procgrid[0] = procs.next_int();
+    procgrid[1] = procs.next_int();
+    procgrid[2] = procs.next_int();
+  } catch (TokenizerException &e) {
+    error->all(FLERR,fmt::format("Processors custom grid file "
+                                 "is inconsistent: {}", e.what()));
+  }
 
   int flag = 0;
   if (procgrid[0]*procgrid[1]*procgrid[2] != nprocs) flag = 1;
@@ -324,10 +329,17 @@ void ProcMap::custom_grid(char *cfile, int nprocs,
     for (int i = 0; i < nprocs; i++) {
       if (!fgets(line,MAXLINE,fp))
         error->one(FLERR,"Unexpected end of custom file");
-      rv = sscanf(line,"%d %d %d %d",
-                  &cmap[i][0],&cmap[i][1],&cmap[i][2],&cmap[i][3]);
-      if (rv != 4)
-        error->one(FLERR,"Processors custom grid file is inconsistent");
+
+      try {
+        ValueTokenizer pmap(line);
+        cmap[i][0] = pmap.next_int();
+        cmap[i][1] = pmap.next_int();
+        cmap[i][2] = pmap.next_int();
+        cmap[i][3] = pmap.next_int();
+      } catch (TokenizerException &e) {
+        error->one(FLERR,fmt::format("Processors custom grid file is "
+                                     "inconsistent: {}", e.what()));
+      }
     }
     fclose(fp);
   }
diff --git a/src/random_mars.cpp b/src/random_mars.cpp
index 621d7d3008..78c6f93ba4 100644
--- a/src/random_mars.cpp
+++ b/src/random_mars.cpp
@@ -136,13 +136,16 @@ double RanMars::gaussian(double mu, double sigma)
 
 double RanMars::rayleigh(double sigma)
 {
-  double first,v1;
+  double v1;
 
-  if (sigma <= 0) error->all(FLERR,"Invalid Rayleigh parameter");
+  if (sigma <= 0.0) error->all(FLERR,"Invalid Rayleigh parameter");
 
   v1 = uniform();
-  first = sigma*sqrt(-2.0*log(v1));
-  return first;
+  // avoid a floating point exception due to log(0.0)
+  // and just return a very big number
+  if (v1 == 0.0) return 1.0e300;
+
+  return sigma*sqrt(-2.0*log(v1));
 }
 
 /* ----------------------------------------------------------------------
diff --git a/src/read_data.cpp b/src/read_data.cpp
index e8eb90dcb1..cc3b2e5965 100644
--- a/src/read_data.cpp
+++ b/src/read_data.cpp
@@ -73,8 +73,8 @@ ReadData::ReadData(LAMMPS *lmp) : Pointers(lmp)
   keyword = new char[MAXLINE];
   style = new char[MAXLINE];
   buffer = new char[CHUNK*MAXLINE];
-  narg = maxarg = 0;
-  arg = nullptr;
+  ncoeffarg = maxcoeffarg = 0;
+  coeffarg = nullptr;
   fp = nullptr;
 
   // customize for new sections
@@ -98,7 +98,7 @@ ReadData::~ReadData()
   delete [] keyword;
   delete [] style;
   delete [] buffer;
-  memory->sfree(arg);
+  memory->sfree(coeffarg);
 
   for (int i = 0; i < nfix; i++) {
     delete [] fix_header[i];
@@ -221,7 +221,7 @@ void ReadData::command(int narg, char **arg)
       iarg += 2;
     } else if (strcmp(arg[iarg],"extra/bond/per/atom") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
-      if (! atom->molecular)
+      if (atom->molecular == Atom::ATOMIC)
         error->all(FLERR,"No bonds allowed with this atom style");
       atom->extra_bond_per_atom = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       if (atom->extra_bond_per_atom < 0)
@@ -229,7 +229,7 @@ void ReadData::command(int narg, char **arg)
       iarg += 2;
     } else if (strcmp(arg[iarg],"extra/angle/per/atom") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
-      if (! atom->molecular)
+      if (atom->molecular == Atom::ATOMIC)
         error->all(FLERR,"No angles allowed with this atom style");
       atom->extra_angle_per_atom = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       if (atom->extra_angle_per_atom < 0)
@@ -237,7 +237,7 @@ void ReadData::command(int narg, char **arg)
       iarg += 2;
     } else if (strcmp(arg[iarg],"extra/dihedral/per/atom") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
-      if (! atom->molecular)
+      if (atom->molecular == Atom::ATOMIC)
         error->all(FLERR,"No dihedrals allowed with this atom style");
       atom->extra_dihedral_per_atom = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       if (atom->extra_dihedral_per_atom < 0)
@@ -245,7 +245,7 @@ void ReadData::command(int narg, char **arg)
       iarg += 2;
     } else if (strcmp(arg[iarg],"extra/improper/per/atom") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
-      if (! atom->molecular)
+      if (atom->molecular == Atom::ATOMIC)
         error->all(FLERR,"No impropers allowed with this atom style");
       atom->extra_improper_per_atom = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       if (atom->extra_improper_per_atom < 0)
@@ -253,7 +253,7 @@ void ReadData::command(int narg, char **arg)
       iarg += 2;
     } else if (strcmp(arg[iarg],"extra/special/per/atom") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
-      if (! atom->molecular)
+      if (atom->molecular == Atom::ATOMIC)
         error->all(FLERR,"No bonded interactions allowed with this atom style");
       force->special_extra = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       if (force->special_extra < 0)
@@ -278,14 +278,8 @@ void ReadData::command(int narg, char **arg)
       if (fix_index[nfix] < 0)
         error->all(FLERR,"Fix ID for read_data does not exist");
       if (strcmp(arg[iarg+2],"NULL") == 0) fix_header[nfix] = nullptr;
-      else {
-        int n = strlen(arg[iarg+2]) + 1;
-        fix_header[nfix] = new char[n];
-        strcpy(fix_header[nfix],arg[iarg+2]);
-      }
-      int n = strlen(arg[iarg+3]) + 1;
-      fix_section[nfix] = new char[n];
-      strcpy(fix_section[nfix],arg[iarg+3]);
+      else fix_header[nfix] = utils::strdup(arg[iarg+2]);
+      fix_section[nfix] = utils::strdup(arg[iarg+3]);
       nfix++;
       iarg += 4;
 
@@ -343,6 +337,12 @@ void ReadData::command(int narg, char **arg)
   Dihedral *saved_dihedral = nullptr;
   Improper *saved_improper = nullptr;
   KSpace *saved_kspace = nullptr;
+  char *saved_pair_style = nullptr;
+  char *saved_bond_style = nullptr;
+  char *saved_angle_style = nullptr;
+  char *saved_dihedral_style = nullptr;
+  char *saved_improper_style = nullptr;
+  char *saved_kspace_style = nullptr;
 
   if (coeffflag == 0) {
     char *coeffs[2];
@@ -350,33 +350,45 @@ void ReadData::command(int narg, char **arg)
     coeffs[1] = (char *) "nocoeff";
 
     saved_pair = force->pair;
+    saved_pair_style = force->pair_style;
     force->pair = nullptr;
+    force->pair_style = nullptr;
     force->create_pair("zero",0);
     if (force->pair) force->pair->settings(2,coeffs);
 
     coeffs[0] = coeffs[1];
     saved_bond = force->bond;
+    saved_bond_style = force->bond_style;
     force->bond = nullptr;
+    force->bond_style = nullptr;
     force->create_bond("zero",0);
     if (force->bond) force->bond->settings(1,coeffs);
 
     saved_angle = force->angle;
+    saved_angle_style = force->angle_style;
     force->angle = nullptr;
+    force->angle_style = nullptr;
     force->create_angle("zero",0);
     if (force->angle) force->angle->settings(1,coeffs);
 
     saved_dihedral = force->dihedral;
+    saved_dihedral_style = force->dihedral_style;
     force->dihedral = nullptr;
+    force->dihedral_style = nullptr;
     force->create_dihedral("zero",0);
     if (force->dihedral) force->dihedral->settings(1,coeffs);
 
     saved_improper = force->improper;
+    saved_improper_style = force->improper_style;
     force->improper = nullptr;
+    force->improper_style = nullptr;
     force->create_improper("zero",0);
     if (force->improper) force->improper->settings(1,coeffs);
 
     saved_kspace = force->kspace;
+    saved_kspace_style = force->kspace_style;
     force->kspace = nullptr;
+    force->kspace_style = nullptr;
   }
 
   // -----------------------------------------------------------------
@@ -781,7 +793,7 @@ void ReadData::command(int narg, char **arg)
     special.build();
   }
 
-  // for atom style template systems, count total bonds,angles,etc
+  // for atom style template just count total bonds, etc. from template(s)
 
   if (atom->molecular == Atom::TEMPLATE) {
     Molecule **onemols = atom->avec->onemols;
@@ -809,13 +821,6 @@ void ReadData::command(int narg, char **arg)
     MPI_Allreduce(&ndihedrals,&atom->ndihedrals,1,MPI_LMP_BIGINT,MPI_SUM,world);
     MPI_Allreduce(&nimpropers,&atom->nimpropers,1,MPI_LMP_BIGINT,MPI_SUM,world);
 
-    if (!force->newton_bond) {
-      atom->nbonds /= 2;
-      atom->nangles /= 3;
-      atom->ndihedrals /= 4;
-      atom->nimpropers /= 4;
-    }
-
     if (me == 0) {
       std::string mesg;
 
@@ -879,20 +884,26 @@ void ReadData::command(int narg, char **arg)
   if (coeffflag == 0) {
     if (force->pair) delete force->pair;
     force->pair = saved_pair;
+    force->pair_style = saved_pair_style;
 
     if (force->bond) delete force->bond;
     force->bond = saved_bond;
+    force->bond_style = saved_bond_style;
 
     if (force->angle) delete force->angle;
     force->angle = saved_angle;
+    force->angle_style = saved_angle_style;
 
     if (force->dihedral) delete force->dihedral;
     force->dihedral = saved_dihedral;
+    force->dihedral_style = saved_dihedral_style;
 
     if (force->improper) delete force->improper;
     force->improper = saved_improper;
+    force->improper_style = saved_improper_style;
 
     force->kspace = saved_kspace;
+    force->kspace_style = saved_kspace_style;
   }
 
   // total time
@@ -1760,9 +1771,9 @@ void ReadData::paircoeffs()
     next = strchr(buf,'\n');
     *next = '\0';
     parse_coeffs(buf,nullptr,1,2,toffset);
-    if (narg == 0)
+    if (ncoeffarg == 0)
       error->all(FLERR,"Unexpected empty line in PairCoeffs section");
-    force->pair->coeff(narg,arg);
+    force->pair->coeff(ncoeffarg,coeffarg);
     buf = next + 1;
   }
   delete [] original;
@@ -1787,9 +1798,9 @@ void ReadData::pairIJcoeffs()
       next = strchr(buf,'\n');
       *next = '\0';
       parse_coeffs(buf,nullptr,0,2,toffset);
-      if (narg == 0)
+      if (ncoeffarg == 0)
         error->all(FLERR,"Unexpected empty line in PairCoeffs section");
-      force->pair->coeff(narg,arg);
+      force->pair->coeff(ncoeffarg,coeffarg);
       buf = next + 1;
     }
   delete [] original;
@@ -1812,9 +1823,9 @@ void ReadData::bondcoeffs()
     next = strchr(buf,'\n');
     *next = '\0';
     parse_coeffs(buf,nullptr,0,1,boffset);
-    if (narg == 0)
+    if (ncoeffarg == 0)
       error->all(FLERR,"Unexpected empty line in BondCoeffs section");
-    force->bond->coeff(narg,arg);
+    force->bond->coeff(ncoeffarg,coeffarg);
     buf = next + 1;
   }
   delete [] original;
@@ -1839,8 +1850,8 @@ void ReadData::anglecoeffs(int which)
     if (which == 0) parse_coeffs(buf,nullptr,0,1,aoffset);
     else if (which == 1) parse_coeffs(buf,"bb",0,1,aoffset);
     else if (which == 2) parse_coeffs(buf,"ba",0,1,aoffset);
-    if (narg == 0) error->all(FLERR,"Unexpected empty line in AngleCoeffs section");
-    force->angle->coeff(narg,arg);
+    if (ncoeffarg == 0) error->all(FLERR,"Unexpected empty line in AngleCoeffs section");
+    force->angle->coeff(ncoeffarg,coeffarg);
     buf = next + 1;
   }
   delete [] original;
@@ -1868,9 +1879,9 @@ void ReadData::dihedralcoeffs(int which)
     else if (which == 3) parse_coeffs(buf,"at",0,1,doffset);
     else if (which == 4) parse_coeffs(buf,"aat",0,1,doffset);
     else if (which == 5) parse_coeffs(buf,"bb13",0,1,doffset);
-    if (narg == 0)
+    if (ncoeffarg == 0)
       error->all(FLERR,"Unexpected empty line in DihedralCoeffs section");
-    force->dihedral->coeff(narg,arg);
+    force->dihedral->coeff(ncoeffarg,coeffarg);
     buf = next + 1;
   }
   delete [] original;
@@ -1894,8 +1905,8 @@ void ReadData::impropercoeffs(int which)
     *next = '\0';
     if (which == 0) parse_coeffs(buf,nullptr,0,1,ioffset);
     else if (which == 1) parse_coeffs(buf,"aa",0,1,ioffset);
-    if (narg == 0) error->all(FLERR,"Unexpected empty line in ImproperCoeffs section");
-    force->improper->coeff(narg,arg);
+    if (ncoeffarg == 0) error->all(FLERR,"Unexpected empty line in ImproperCoeffs section");
+    force->improper->coeff(ncoeffarg,coeffarg);
     buf = next + 1;
   }
   delete [] original;
@@ -1943,13 +1954,12 @@ int ReadData::reallocate(int **pcount, int cmax, int amax)
 
 void ReadData::open(char *file)
 {
-  compressed = 0;
-  char *suffix = file + strlen(file) - 3;
-  if (suffix > file && strcmp(suffix,".gz") == 0) compressed = 1;
-  if (!compressed) fp = fopen(file,"r");
-  else {
+  if (utils::strmatch(file,"\\.gz$")) {
+    compressed = 1;
+
 #ifdef LAMMPS_GZIP
-    std::string gunzip = fmt::format("gzip -c -d {}",file);
+    auto gunzip = fmt::format("gzip -c -d {}",file);
+
 #ifdef _WIN32
     fp = _popen(gunzip.c_str(),"rb");
 #else
@@ -1957,8 +1967,11 @@ void ReadData::open(char *file)
 #endif
 
 #else
-    error->one(FLERR,"Cannot open gzipped file: " + utils::getsyserror());
+    error->one(FLERR,"Cannot open gzipped file without gzip support");
 #endif
+  } else {
+    compressed = 0;
+    fp = fopen(file,"r");
   }
 
   if (fp == nullptr)
@@ -2053,7 +2066,7 @@ void ReadData::skip_lines(bigint n)
 }
 
 /* ----------------------------------------------------------------------
-   parse a line of coeffs into words, storing them in narg,arg
+   parse a line of coeffs into words, storing them in ncoeffarg,coeffarg
    trim anything from '#' onward
    word strings remain in line, are not copied
    if addstr != nullptr, add addstr as extra arg for class2 angle/dihedral/improper
@@ -2069,33 +2082,38 @@ void ReadData::parse_coeffs(char *line, const char *addstr,
   char *ptr;
   if ((ptr = strchr(line,'#'))) *ptr = '\0';
 
-  narg = 0;
-  char *word = strtok(line," \t\n\r\f");
-  while (word) {
-    if (narg == maxarg) {
-      maxarg += DELTA;
-      arg = (char **)
-        memory->srealloc(arg,maxarg*sizeof(char *),"read_data:arg");
+  ncoeffarg = 0;
+  char *word = line;
+  char *end = line + strlen(line)+1;
+
+  while (word < end) {
+    word += strspn(word," \t\r\n\f");
+    word[strcspn(word," \t\r\n\f")] = '\0';
+    if (strlen(word) == 0) break;
+    if (ncoeffarg == maxcoeffarg) {
+      maxcoeffarg += DELTA;
+      coeffarg = (char **)
+        memory->srealloc(coeffarg,maxcoeffarg*sizeof(char *),"read_data:coeffarg");
     }
-    if (addstr && narg == 1 && !islower(word[0])) arg[narg++] = (char *) addstr;
-    arg[narg++] = word;
-    if (addstr && narg == 2 && islower(word[0])) arg[narg++] = (char *) addstr;
-    if (dupflag && narg == 1) arg[narg++] = word;
-    word = strtok(nullptr," \t\n\r\f");
+    if (addstr && ncoeffarg == 1 && !islower(word[0])) coeffarg[ncoeffarg++] = (char *) addstr;
+    coeffarg[ncoeffarg++] = word;
+    if (addstr && ncoeffarg == 2 && islower(word[0])) coeffarg[ncoeffarg++] = (char *) addstr;
+    if (dupflag && ncoeffarg == 1) coeffarg[ncoeffarg++] = word;
+    word += strlen(word)+1;
   }
 
   // to avoid segfaults on empty lines
 
-  if (narg == 0) return;
+  if (ncoeffarg == 0) return;
 
   if (noffset) {
-    int value = utils::inumeric(FLERR,arg[0],false,lmp);
+    int value = utils::inumeric(FLERR,coeffarg[0],false,lmp);
     sprintf(argoffset1,"%d",value+offset);
-    arg[0] = argoffset1;
+    coeffarg[0] = argoffset1;
     if (noffset == 2) {
-      value = utils::inumeric(FLERR,arg[1],false,lmp);
+      value = utils::inumeric(FLERR,coeffarg[1],false,lmp);
       sprintf(argoffset2,"%d",value+offset);
-      arg[1] = argoffset2;
+      coeffarg[1] = argoffset2;
     }
   }
 }
diff --git a/src/read_data.h b/src/read_data.h
index 84c098635a..68b40fc529 100644
--- a/src/read_data.h
+++ b/src/read_data.h
@@ -34,8 +34,8 @@ class ReadData : protected Pointers {
   int me,compressed;
   char *line,*keyword,*buffer,*style;
   FILE *fp;
-  char **arg;
-  int narg,maxarg;
+  char **coeffarg;
+  int ncoeffarg,maxcoeffarg;
   char argoffset1[8],argoffset2[8];
 
   bigint id_offset, mol_offset;
diff --git a/src/read_dump.cpp b/src/read_dump.cpp
index 925760da6a..0282e2d039 100644
--- a/src/read_dump.cpp
+++ b/src/read_dump.cpp
@@ -64,9 +64,7 @@ ReadDump::ReadDump(LAMMPS *lmp) : Pointers(lmp)
   fields = nullptr;
   buf = nullptr;
 
-  int n = strlen("native") + 1;
-  readerstyle = new char[n];
-  strcpy(readerstyle,"native");
+  readerstyle = utils::strdup("native");
 
   nreader = 0;
   readers = nullptr;
@@ -182,9 +180,7 @@ void ReadDump::store_files(int nstr, char **str)
   // either all or none of files must have '%' wild-card
 
   for (int i = 0; i < nfile; i++) {
-    int n = strlen(str[i]) + 1;
-    files[i] = new char[n];
-    strcpy(files[i],str[i]);
+    files[i] = utils::strdup(str[i]);
 
     if (i == 0) {
       if (strchr(files[i],'%')) multiproc = 1;
@@ -1258,9 +1254,7 @@ int ReadDump::fields_and_keywords(int narg, char **arg)
       for (i = 0; i < nfield; i++)
         if (type == fieldtype[i]) break;
       if (i == nfield) error->all(FLERR,"Illegal read_dump command");
-      int n = strlen(arg[iarg+2]) + 1;
-      fieldlabel[i] = new char[n];
-      strcpy(fieldlabel[i],arg[iarg+2]);
+      fieldlabel[i] = utils::strdup(arg[iarg+2]);
       iarg += 3;
     } else if (strcmp(arg[iarg],"scaled") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command");
@@ -1277,9 +1271,7 @@ int ReadDump::fields_and_keywords(int narg, char **arg)
     } else if (strcmp(arg[iarg],"format") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal read_dump command");
       delete [] readerstyle;
-      int n = strlen(arg[iarg+1]) + 1;
-      readerstyle = new char[n];
-      strcpy(readerstyle,arg[iarg+1]);
+      readerstyle = utils::strdup(arg[iarg+1]);
       iarg += 2;
       break;
     } else error->all(FLERR,"Illegal read_dump command");
diff --git a/src/reader.cpp b/src/reader.cpp
index a4bc8d816f..c22a9f7e5d 100644
--- a/src/reader.cpp
+++ b/src/reader.cpp
@@ -37,13 +37,12 @@ void Reader::open_file(const char *file)
 {
   if (fp != nullptr) close_file();
 
-  compressed = 0;
-  const char *suffix = file + strlen(file) - 3;
-  if (suffix > file && strcmp(suffix,".gz") == 0) compressed = 1;
-  if (!compressed) fp = fopen(file,"r");
-  else {
+  if (utils::strmatch(file,"\\.gz$")) {
+    compressed = 1;
+
 #ifdef LAMMPS_GZIP
-    std::string gunzip = fmt::format("gzip -c -d {}",file);
+    auto gunzip = fmt::format("gzip -c -d {}",file);
+
 #ifdef _WIN32
     fp = _popen(gunzip.c_str(),"rb");
 #else
@@ -51,8 +50,11 @@ void Reader::open_file(const char *file)
 #endif
 
 #else
-    error->one(FLERR,"Cannot open gzipped file: " + utils::getsyserror());
+    error->one(FLERR,"Cannot open gzipped file without gzip support");
 #endif
+  } else {
+    compressed = 0;
+    fp = fopen(file,"r");
   }
 
   if (fp == nullptr)
diff --git a/src/region.cpp b/src/region.cpp
index 2fe2d88cef..c442463d4f 100644
--- a/src/region.cpp
+++ b/src/region.cpp
@@ -33,13 +33,8 @@ Region::Region(LAMMPS *lmp, int /*narg*/, char **arg) :
   id(nullptr), style(nullptr), contact(nullptr), list(nullptr),
   xstr(nullptr), ystr(nullptr), zstr(nullptr), tstr(nullptr)
 {
-  int n = strlen(arg[0]) + 1;
-  id = new char[n];
-  strcpy(id,arg[0]);
-
-  n = strlen(arg[1]) + 1;
-  style = new char[n];
-  strcpy(style,arg[1]);
+  id = utils::strdup(arg[0]);
+  style = utils::strdup(arg[1]);
 
   varshape = 0;
   xstr = ystr = zstr = tstr = nullptr;
@@ -338,23 +333,17 @@ void Region::options(int narg, char **arg)
       if (strcmp(arg[iarg+1],"NULL") != 0) {
         if (strstr(arg[iarg+1],"v_") != arg[iarg+1])
           error->all(FLERR,"Illegal region command");
-        int n = strlen(&arg[iarg+1][2]) + 1;
-        xstr = new char[n];
-        strcpy(xstr,&arg[iarg+1][2]);
+        xstr = utils::strdup(&arg[iarg+1][2]);
       }
       if (strcmp(arg[iarg+2],"NULL") != 0) {
         if (strstr(arg[iarg+2],"v_") != arg[iarg+2])
           error->all(FLERR,"Illegal region command");
-        int n = strlen(&arg[iarg+2][2]) + 1;
-        ystr = new char[n];
-        strcpy(ystr,&arg[iarg+2][2]);
+        ystr = utils::strdup(&arg[iarg+2][2]);
       }
       if (strcmp(arg[iarg+3],"NULL") != 0) {
         if (strstr(arg[iarg+3],"v_") != arg[iarg+3])
           error->all(FLERR,"Illegal region command");
-        int n = strlen(&arg[iarg+3][2]) + 1;
-        zstr = new char[n];
-        strcpy(zstr,&arg[iarg+3][2]);
+        zstr = utils::strdup(&arg[iarg+3][2]);
       }
       moveflag = 1;
       iarg += 4;
@@ -363,9 +352,7 @@ void Region::options(int narg, char **arg)
       if (iarg+8 > narg) error->all(FLERR,"Illegal region command");
       if (strstr(arg[iarg+1],"v_") != arg[iarg+1])
         error->all(FLERR,"Illegal region command");
-      int n = strlen(&arg[iarg+1][2]) + 1;
-      tstr = new char[n];
-      strcpy(tstr,&arg[iarg+1][2]);
+      tstr = utils::strdup(&arg[iarg+1][2]);
       point[0] = utils::numeric(FLERR,arg[iarg+2],false,lmp);
       point[1] = utils::numeric(FLERR,arg[iarg+3],false,lmp);
       point[2] = utils::numeric(FLERR,arg[iarg+4],false,lmp);
diff --git a/src/region_intersect.cpp b/src/region_intersect.cpp
index fb2b6239b1..ad67dd1fe5 100644
--- a/src/region_intersect.cpp
+++ b/src/region_intersect.cpp
@@ -39,12 +39,9 @@ RegIntersect::RegIntersect(LAMMPS *lmp, int narg, char **arg) :
   list = new int[n];
   nregion = 0;
 
-  int m,iregion;
   for (int iarg = 0; iarg < n; iarg++) {
-    m = strlen(arg[iarg+3]) + 1;
-    idsub[nregion] = new char[m];
-    strcpy(idsub[nregion],arg[iarg+3]);
-    iregion = domain->find_region(idsub[nregion]);
+    idsub[nregion] = utils::strdup(arg[iarg+3]);
+    int iregion = domain->find_region(idsub[nregion]);
     if (iregion == -1)
       error->all(FLERR,"Region intersect region ID does not exist");
     list[nregion++] = iregion;
@@ -123,9 +120,8 @@ void RegIntersect::init()
   // re-build list of sub-regions in case other regions were deleted
   // error if a sub-region was deleted
 
-  int iregion;
   for (int ilist = 0; ilist < nregion; ilist++) {
-    iregion = domain->find_region(idsub[ilist]);
+    int iregion = domain->find_region(idsub[ilist]);
     if (iregion == -1)
       error->all(FLERR,"Region union region ID does not exist");
     list[ilist] = iregion;
diff --git a/src/region_union.cpp b/src/region_union.cpp
index c4d38413db..144bc4828c 100644
--- a/src/region_union.cpp
+++ b/src/region_union.cpp
@@ -40,12 +40,9 @@ RegUnion::RegUnion(LAMMPS *lmp, int narg, char **arg) : Region(lmp, narg, arg),
   list = new int[n];
   nregion = 0;
 
-  int m,iregion;
   for (int iarg = 0; iarg < n; iarg++) {
-    m = strlen(arg[iarg+3]) + 1;
-    idsub[nregion] = new char[m];
-    strcpy(idsub[nregion],arg[iarg+3]);
-    iregion = domain->find_region(idsub[nregion]);
+    idsub[nregion] = utils::strdup(arg[iarg+3]);
+    int iregion = domain->find_region(idsub[nregion]);
     if (iregion == -1)
       error->all(FLERR,"Region union region ID does not exist");
     list[nregion++] = iregion;
@@ -117,9 +114,8 @@ void RegUnion::init()
   // re-build list of sub-regions in case other regions were deleted
   // error if a sub-region was deleted
 
-  int iregion;
   for (int ilist = 0; ilist < nregion; ilist++) {
-    iregion = domain->find_region(idsub[ilist]);
+    int iregion = domain->find_region(idsub[ilist]);
     if (iregion == -1)
       error->all(FLERR,"Region union region ID does not exist");
     list[ilist] = iregion;
diff --git a/src/replicate.cpp b/src/replicate.cpp
index 9e91c30612..6877ec091c 100644
--- a/src/replicate.cpp
+++ b/src/replicate.cpp
@@ -602,7 +602,7 @@ void Replicate::command(int narg, char **arg)
                 atom->tag[i] += atom_offset;
                 atom->image[i] = image;
 
-                if (atom->molecular) {
+                if (atom->molecular != Atom::ATOMIC) {
                   if (atom->molecule[i] > 0)
                     atom->molecule[i] += mol_offset;
                   if (atom->molecular == Atom::MOLECULAR) {
@@ -704,7 +704,7 @@ void Replicate::command(int narg, char **arg)
                 atom->tag[i] += atom_offset;
                 atom->image[i] = image;
 
-                if (atom->molecular) {
+                if (atom->molecular != Atom::ATOMIC) {
                   if (atom->molecule[i] > 0)
                     atom->molecule[i] += mol_offset;
                   if (atom->molecular == Atom::MOLECULAR) {
diff --git a/src/rerun.cpp b/src/rerun.cpp
index 648874420a..8615b02d95 100644
--- a/src/rerun.cpp
+++ b/src/rerun.cpp
@@ -51,6 +51,7 @@ void Rerun::command(int narg, char **arg)
     if (strcmp(arg[iarg],"start") == 0) break;
     if (strcmp(arg[iarg],"stop") == 0) break;
     if (strcmp(arg[iarg],"dump") == 0) break;
+    if (strcmp(arg[iarg],"post") == 0) break;
     iarg++;
   }
   int nfile = iarg;
@@ -65,6 +66,7 @@ void Rerun::command(int narg, char **arg)
   int nskip = 1;
   int startflag = 0;
   int stopflag = 0;
+  int postflag = 0;
   bigint start = -1;
   bigint stop = -1;
 
@@ -101,6 +103,14 @@ void Rerun::command(int narg, char **arg)
       stop = utils::bnumeric(FLERR,arg[iarg+1],false,lmp);
       if (stop < 0) error->all(FLERR,"Illegal rerun command");
       iarg += 2;
+    } else if (strcmp(arg[iarg],"post") == 0) {
+      if (iarg+2 > narg) error->all(FLERR,"Illegal rerun command");
+      if (strcmp(arg[iarg+1],"yes") == 0) {
+        postflag = 1;
+      } else if (strcmp(arg[iarg+1],"no") == 0) {
+        postflag = 0;
+      } else error->all(FLERR,"Illegal rerun command");
+      iarg += 2;
     } else if (strcmp(arg[iarg],"dump") == 0) {
       break;
     } else error->all(FLERR,"Illegal rerun command");
@@ -182,7 +192,7 @@ void Rerun::command(int narg, char **arg)
   update->nsteps = ndump;
 
   Finish finish(lmp);
-  finish.end(1);
+  finish.end(postflag);
 
   update->whichflag = 0;
   update->firststep = update->laststep = 0;
diff --git a/src/reset_atom_ids.h b/src/reset_atom_ids.h
index 7c5c53e2ba..02a7f77e8d 100644
--- a/src/reset_atom_ids.h
+++ b/src/reset_atom_ids.h
@@ -37,7 +37,7 @@ class ResetIDs : protected Pointers {
     int ilocal;
   };
 
-  #if defined(LMP_QSORT)
+#if defined(LMP_QSORT)
   // static variable across all ResetID objects, for qsort callback
   static AtomRvous *sortrvous;
 #endif
diff --git a/src/run.cpp b/src/run.cpp
index 29e42fa6bf..c503e174ff 100644
--- a/src/run.cpp
+++ b/src/run.cpp
@@ -134,7 +134,7 @@ void Run::command(int narg, char **arg)
       error->all(FLERR,"Run command stop value is before end of run");
   }
 
-  if (!preflag && strstr(update->integrate_style,"respa"))
+  if (!preflag && utils::strmatch(update->integrate_style,"^respa"))
     error->all(FLERR,"Run flag 'pre no' not compatible with r-RESPA");
 
   // if nevery, make copies of arg strings that are commands
@@ -145,9 +145,7 @@ void Run::command(int narg, char **arg)
     commands = new char*[ncommands];
     ncommands = 0;
     for (int i = first; i <= last; i++) {
-      int n = strlen(arg[i]) + 1;
-      commands[ncommands] = new char[n];
-      strcpy(commands[ncommands],arg[i]);
+      commands[ncommands] = utils::strdup(arg[i]);
       ncommands++;
     }
   }
diff --git a/src/text_file_reader.cpp b/src/text_file_reader.cpp
index 19f15d8522..af27bfb16d 100644
--- a/src/text_file_reader.cpp
+++ b/src/text_file_reader.cpp
@@ -96,10 +96,7 @@ char *TextFileReader::next_line(int nparams) {
   if (ignore_comments && (ptr = strchr(line, '#'))) *ptr = '\0';
 
   nwords = utils::count_words(line);
-
-  if (nwords > 0) {
-    n = strlen(line);
-  }
+  if (nwords > 0) n = strlen(line);
 
   while (nwords == 0 || nwords < nparams) {
     char *ptr = fgets(&line[n], MAXLINE - n, fp);
diff --git a/src/thermo.cpp b/src/thermo.cpp
index 7e14fe37c0..6cd5abd9de 100644
--- a/src/thermo.cpp
+++ b/src/thermo.cpp
@@ -84,9 +84,7 @@ Thermo::Thermo(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
 {
   MPI_Comm_rank(world,&me);
 
-  int n = strlen(arg[0]) + 1;
-  style = new char[n];
-  strcpy(style,arg[0]);
+  style = utils::strdup(arg[0]);
 
   // set thermo_modify defaults
 
@@ -456,9 +454,7 @@ void Thermo::modify_params(int narg, char **arg)
       if (iarg+2 > narg) error->all(FLERR,"Illegal thermo_modify command");
       if (index_temp < 0) error->all(FLERR,"Thermo style does not use temp");
       delete [] id_compute[index_temp];
-      int n = strlen(arg[iarg+1]) + 1;
-      id_compute[index_temp] = new char[n];
-      strcpy(id_compute[index_temp],arg[iarg+1]);
+      id_compute[index_temp] = utils::strdup(arg[iarg+1]);
 
       int icompute = modify->find_compute(arg[iarg+1]);
       if (icompute < 0)
@@ -496,15 +492,11 @@ void Thermo::modify_params(int narg, char **arg)
 
       if (index_press_scalar >= 0) {
         delete [] id_compute[index_press_scalar];
-        int n = strlen(arg[iarg+1]) + 1;
-        id_compute[index_press_scalar] = new char[n];
-        strcpy(id_compute[index_press_scalar],arg[iarg+1]);
+        id_compute[index_press_scalar] = utils::strdup(arg[iarg+1]);
       }
       if (index_press_vector >= 0) {
         delete [] id_compute[index_press_vector];
-        int n = strlen(arg[iarg+1]) + 1;
-        id_compute[index_press_vector] = new char[n];
-        strcpy(id_compute[index_press_vector],arg[iarg+1]);
+        id_compute[index_press_vector] = utils::strdup(arg[iarg+1]);
       }
 
       int icompute = modify->find_compute(arg[iarg+1]);
@@ -579,41 +571,32 @@ void Thermo::modify_params(int narg, char **arg)
 
       if (strcmp(arg[iarg+1],"line") == 0) {
         delete [] format_line_user;
-        int n = strlen(arg[iarg+2]) + 1;
-        format_line_user = new char[n];
-        strcpy(format_line_user,arg[iarg+2]);
+        format_line_user = utils::strdup(arg[iarg+2]);
       } else if (strcmp(arg[iarg+1],"int") == 0) {
         if (format_int_user) delete [] format_int_user;
-        int n = strlen(arg[iarg+2]) + 1;
-        format_int_user = new char[n];
-        strcpy(format_int_user,arg[iarg+2]);
+        format_int_user = utils::strdup(arg[iarg+2]);
         if (format_bigint_user) delete [] format_bigint_user;
-        n = strlen(format_int_user) + 8;
-        format_bigint_user = new char[n];
         // replace "d" in format_int_user with bigint format specifier
-        // use of &str[1] removes leading '%' from BIGINT_FORMAT string
         char *ptr = strchr(format_int_user,'d');
         if (ptr == nullptr)
           error->all(FLERR,
                      "Thermo_modify int format does not contain d character");
-        char str[8];
-        sprintf(str,"%s",BIGINT_FORMAT);
+
         *ptr = '\0';
-        sprintf(format_bigint_user,"%s%s%s",format_int_user,&str[1],ptr+1);
+        std::string fnew = fmt::format("{}{}{}",format_int_user,
+                                       std::string(BIGINT_FORMAT).substr(1),
+                                       ptr+1);
+        format_bigint_user = utils::strdup(fnew);
         *ptr = 'd';
       } else if (strcmp(arg[iarg+1],"float") == 0) {
         if (format_float_user) delete [] format_float_user;
-        int n = strlen(arg[iarg+2]) + 1;
-        format_float_user = new char[n];
-        strcpy(format_float_user,arg[iarg+2]);
+        format_float_user = utils::strdup(arg[iarg+2]);
       } else {
         int i = utils::inumeric(FLERR,arg[iarg+1],false,lmp) - 1;
         if (i < 0 || i >= nfield_initial+1)
           error->all(FLERR,"Illegal thermo_modify command");
         if (format_column_user[i]) delete [] format_column_user[i];
-        int n = strlen(arg[iarg+2]) + 1;
-        format_column_user[i] = new char[n];
-        strcpy(format_column_user[i],arg[iarg+2]);
+        format_column_user[i] = utils::strdup(arg[iarg+2]);
       }
       iarg += 3;
 
@@ -985,10 +968,8 @@ void Thermo::parse_fields(char *str)
 
 void Thermo::addfield(const char *key, FnPtr func, int typeflag)
 {
-  int n = strlen(key) + 1;
   delete[] keyword[nfield];
-  keyword[nfield] = new char[n];
-  strcpy(keyword[nfield],key);
+  keyword[nfield] = utils::strdup(key);
   vfunc[nfield] = func;
   vtype[nfield] = typeflag;
   nfield++;
@@ -1008,9 +989,7 @@ int Thermo::add_compute(const char *id, int which)
         which == compute_which[icompute]) break;
   if (icompute < ncompute) return icompute;
 
-  int n = strlen(id) + 1;
-  id_compute[ncompute] = new char[n];
-  strcpy(id_compute[ncompute],id);
+  id_compute[ncompute] = utils::strdup(id);
   compute_which[ncompute] = which;
   ncompute++;
   return ncompute-1;
@@ -1022,9 +1001,7 @@ int Thermo::add_compute(const char *id, int which)
 
 int Thermo::add_fix(const char *id)
 {
-  int n = strlen(id) + 1;
-  id_fix[nfix] = new char[n];
-  strcpy(id_fix[nfix],id);
+  id_fix[nfix] = utils::strdup(id);
   nfix++;
   return nfix-1;
 }
@@ -1035,9 +1012,7 @@ int Thermo::add_fix(const char *id)
 
 int Thermo::add_variable(const char *id)
 {
-  int n = strlen(id) + 1;
-  id_variable[nvariable] = new char[n];
-  strcpy(id_variable[nvariable],id);
+  id_variable[nvariable] = utils::strdup(id);
   nvariable++;
   return nvariable-1;
 }
@@ -1856,7 +1831,7 @@ void Thermo::compute_eimp()
 void Thermo::compute_emol()
 {
   double tmp = 0.0;
-  if (atom->molecular) {
+  if (atom->molecular != Atom::ATOMIC) {
     if (force->bond) tmp += force->bond->energy;
     if (force->angle) tmp += force->angle->energy;
     if (force->dihedral) tmp += force->dihedral->energy;
diff --git a/src/tokenizer.cpp b/src/tokenizer.cpp
index 2cc0de72e1..d26a5199f9 100644
--- a/src/tokenizer.cpp
+++ b/src/tokenizer.cpp
@@ -35,12 +35,14 @@ TokenizerException::TokenizerException(const std::string &msg, const std::string
 /** Class for splitting text into words
  *
  * This tokenizer will break down a string into sub-strings (i.e words)
- * separated by the given separator characters.
+ * separated by the given separator characters. If the string contains
+ * certain known UTF-8 characters they will be replaced by their ASCII
+ * equivalents processing the string.
  *
 \verbatim embed:rst
 
 *See also*
-   :cpp:class:`ValueTokenizer`, :cpp:func:`utils::split_words`
+   :cpp:class:`ValueTokenizer`, :cpp:func:`utils::split_words`, :cpp:func:`utils::utf8_subst`
 
 \endverbatim
  *
@@ -50,6 +52,8 @@ TokenizerException::TokenizerException(const std::string &msg, const std::string
 Tokenizer::Tokenizer(const std::string &str, const std::string &separators) :
     text(str), separators(separators), start(0), ntokens(std::string::npos)
 {
+    // replace known UTF-8 characters with ASCII equivalents
+    if (utils::has_utf8(text)) text = utils::utf8_subst(text);
     reset();
 }
 
@@ -197,75 +201,51 @@ bool ValueTokenizer::contains(const std::string &value) const {
  *
  * \return   string with next token */
 std::string ValueTokenizer::next_string() {
-    if (has_next()) {
-        std::string value = tokens.next();
-        return value;
-    }
-    return "";
+    return tokens.next();
 }
 
 /*! Retrieve next token and convert to int
  *
  * \return   value of next token */
 int ValueTokenizer::next_int() {
-    if (has_next()) {
-        std::string current = tokens.next();
-        if (utils::has_utf8(current)) current = utils::utf8_subst(current);
-        if (!utils::is_integer(current)) {
-            throw InvalidIntegerException(current);
-        }
-        int value = atoi(current.c_str());
-        return value;
+    std::string current = tokens.next();
+    if (!utils::is_integer(current)) {
+        throw InvalidIntegerException(current);
     }
-    return 0;
+    return atoi(current.c_str());
 }
 
 /*! Retrieve next token and convert to bigint
  *
  * \return   value of next token */
 bigint ValueTokenizer::next_bigint() {
-    if (has_next()) {
-        std::string current = tokens.next();
-        if (utils::has_utf8(current)) current = utils::utf8_subst(current);
-        if (!utils::is_integer(current)) {
-            throw InvalidIntegerException(current);
-        }
-        bigint value = ATOBIGINT(current.c_str());
-        return value;
+    std::string current = tokens.next();
+    if (!utils::is_integer(current)) {
+        throw InvalidIntegerException(current);
     }
-    return 0;
+    return ATOBIGINT(current.c_str());
 }
 
 /*! Retrieve next token and convert to tagint
  *
  * \return   value of next token */
 tagint ValueTokenizer::next_tagint() {
-    if (has_next()) {
-        std::string current = tokens.next();
-        if (utils::has_utf8(current)) current = utils::utf8_subst(current);
-        if (!utils::is_integer(current)) {
-            throw InvalidIntegerException(current);
-        }
-        tagint value = ATOTAGINT(current.c_str());
-        return value;
+    std::string current = tokens.next();
+    if (!utils::is_integer(current)) {
+        throw InvalidIntegerException(current);
     }
-    return 0;
+    return ATOTAGINT(current.c_str());
 }
 
 /*! Retrieve next token and convert to double
  *
  * \return   value of next token */
 double ValueTokenizer::next_double() {
-    if (has_next()) {
-        std::string current = tokens.next();
-        if (utils::has_utf8(current)) current = utils::utf8_subst(current);
-        if (!utils::is_double(current)) {
-            throw InvalidFloatException(current);
-        }
-        double value = atof(current.c_str());
-        return value;
+    std::string current = tokens.next();
+    if (!utils::is_double(current)) {
+        throw InvalidFloatException(current);
     }
-    return 0.0;
+    return atof(current.c_str());
 }
 
 /*! Skip over a given number of tokens
diff --git a/src/tokenizer.h b/src/tokenizer.h
index 2db9870866..b3bbf05296 100644
--- a/src/tokenizer.h
+++ b/src/tokenizer.h
@@ -41,7 +41,7 @@ public:
     Tokenizer& operator=(Tokenizer&&) = default;
 
     void reset();
-    void skip(int n);
+    void skip(int n=1);
     bool has_next() const;
     bool contains(const std::string &str) const;
     std::string next();
@@ -104,7 +104,7 @@ public:
 
     bool has_next() const;
     bool contains(const std::string &value) const;
-    void skip(int ntokens);
+    void skip(int ntokens=1);
 
     size_t count();
 };
diff --git a/src/update.cpp b/src/update.cpp
index d52e5a742f..1f78e48bb3 100644
--- a/src/update.cpp
+++ b/src/update.cpp
@@ -54,6 +54,7 @@ Update::Update(LAMMPS *lmp) : Pointers(lmp)
   eflag_atom = vflag_atom = 0;
 
   dt_default = 1;
+  dt = 0.0;
   unit_style = nullptr;
   set_units("lj");
 
@@ -300,9 +301,7 @@ void Update::set_units(const char *style)
   } else error->all(FLERR,"Illegal units command");
 
   delete [] unit_style;
-  int n = strlen(style) + 1;
-  unit_style = new char[n];
-  strcpy(unit_style,style);
+  unit_style = utils::strdup(style);
 
   // check if timestep was changed from default value
   if (!dt_default && (comm->me == 0)) {
diff --git a/src/utils.cpp b/src/utils.cpp
index ee2533e725..e733d7eaae 100644
--- a/src/utils.cpp
+++ b/src/utils.cpp
@@ -69,6 +69,10 @@ extern "C"
   /** Match text against a (simplified) regular expression
    * (regexp will be compiled automatically). */
   static int  re_match(const char *text, const char *pattern);
+
+  /** Match find substring that matches a (simplified) regular expression
+   * (regexp will be compiled automatically). */
+  static int  re_find(const char *text, const char *pattern, int *matchlen);
 }
 
 ////////////////////////////////////////////////////////////////////////
@@ -104,6 +108,21 @@ bool utils::strmatch(const std::string &text, const std::string &pattern)
   return (pos >= 0);
 }
 
+/** This function is a companion function to utils::strmatch(). Arguments
+ *  and logic is the same, but instead of a boolean, it returns the
+ *  sub-string that matches the regex pattern.  There can be only one match.
+ *  This can be used as a more flexible alternative to strstr().
+ */
+std::string utils::strfind(const std::string &text, const std::string &pattern)
+{
+  int matchlen;
+  const int pos = re_find(text.c_str(),pattern.c_str(),&matchlen);
+  if ((pos >=0) && (matchlen > 0))
+    return text.substr(pos,matchlen);
+  else
+    return "";
+}
+
 /** This function simplifies the repetitive task of outputting some
  * message to both the screen and/or the log file. In combination
  * with using fmt::format(), which returns the formatted text
@@ -375,9 +394,16 @@ template<typename TYPE>
 void utils::bounds(const char *file, int line, const std::string &str,
                    bigint nmin, bigint nmax, TYPE &nlo, TYPE &nhi, Error *error)
 {
-  size_t found = str.find_first_of("*");
-
   nlo = nhi = -1;
+
+  // check for illegal charcters
+  size_t found = str.find_first_not_of("*-0123456789");
+  if (found != std::string::npos) {
+    if (error) error->all(file,line,fmt::format("Invalid range string: {}",str));
+    return;
+  }
+
+  found = str.find_first_of("*");
   if (found == std::string::npos) {    // contains no '*'
     nlo = nhi = strtol(str.c_str(),nullptr,10);
   } else if (str.size() == 1) {        // is only '*'
@@ -395,14 +421,17 @@ void utils::bounds(const char *file, int line, const std::string &str,
   }
 
   if (error) {
+    if ((nlo <= 0) || (nhi <=0))
+      error->all(file,line,fmt::format("Invalid range string: {}",str));
+
     if (nlo < nmin)
-      error->all(file,line,fmt::format("Numeric index {} is out of bounds"
+      error->all(file,line,fmt::format("Numeric index {} is out of bounds "
                                        "({}-{})",nlo,nmin,nmax));
     else if (nhi > nmax)
-      error->all(file,line,fmt::format("Numeric index {} is out of bounds"
+      error->all(file,line,fmt::format("Numeric index {} is out of bounds "
                                        "({}-{})",nhi,nmin,nmax));
     else if (nlo > nhi)
-      error->all(file,line,fmt::format("Numeric index {} is out of bounds"
+      error->all(file,line,fmt::format("Numeric index {} is out of bounds "
                                        "({}-{})",nlo,nmin,nhi));
   }
 }
@@ -421,16 +450,15 @@ template void utils::bounds<>(const char *, int, const std::string &,
 int utils::expand_args(const char *file, int line, int narg, char **arg,
                        int mode, char **&earg, LAMMPS *lmp)
 {
-  int n,iarg,index,nlo,nhi,nmax,expandflag,icompute,ifix;
-  char *ptr1,*ptr2,*str;
+  int iarg;
 
-  ptr1 = nullptr;
+  char *ptr = nullptr;
   for (iarg = 0; iarg < narg; iarg++) {
-    ptr1 = strchr(arg[iarg],'*');
-    if (ptr1) break;
+    ptr = strchr(arg[iarg],'*');
+    if (ptr) break;
   }
 
-  if (!ptr1) {
+  if (!ptr) {
     earg = arg;
     return narg;
   }
@@ -440,101 +468,97 @@ int utils::expand_args(const char *file, int line, int narg, char **arg,
   int maxarg = narg-iarg;
   earg = (char **) lmp->memory->smalloc(maxarg*sizeof(char *),"input:earg");
 
-  int newarg = 0;
+  int newarg = 0, expandflag, nlo, nhi, nmax;
+  std::string id, wc, tail;
+
   for (iarg = 0; iarg < narg; iarg++) {
+    std::string word(arg[iarg]);
     expandflag = 0;
 
-    if (strncmp(arg[iarg],"c_",2) == 0 ||
-        strncmp(arg[iarg],"f_",2) == 0) {
+    // only match compute/fix reference with a '*' wildcard
+    // number range in the first pair of square brackets
 
-      ptr1 = strchr(&arg[iarg][2],'[');
-      if (ptr1) {
-        ptr2 = strchr(ptr1,']');
-        if (ptr2) {
-          *ptr2 = '\0';
-          if (strchr(ptr1,'*')) {
-            if (arg[iarg][0] == 'c') {
-              *ptr1 = '\0';
-              icompute = lmp->modify->find_compute(&arg[iarg][2]);
-              *ptr1 = '[';
+    if (strmatch(word,"^[cf]_\\w+\\[\\d*\\*\\d*\\]")) {
 
-              // check for global vector/array, peratom array, local array
+      // split off the compute/fix ID, the wildcard and trailing text
+      size_t first = word.find("[");
+      size_t second = word.find("]",first+1);
+      id = word.substr(2,first-2);
+      wc = word.substr(first+1,second-first-1);
+      tail = word.substr(second+1);
 
-              if (icompute >= 0) {
-                if (mode == 0 && lmp->modify->compute[icompute]->vector_flag) {
-                  nmax = lmp->modify->compute[icompute]->size_vector;
-                  expandflag = 1;
-                } else if (mode == 1 && lmp->modify->compute[icompute]->array_flag) {
-                  nmax = lmp->modify->compute[icompute]->size_array_cols;
-                  expandflag = 1;
-                } else if (lmp->modify->compute[icompute]->peratom_flag &&
-                           lmp->modify->compute[icompute]->size_peratom_cols) {
-                  nmax = lmp->modify->compute[icompute]->size_peratom_cols;
-                  expandflag = 1;
-                } else if (lmp->modify->compute[icompute]->local_flag &&
-                           lmp->modify->compute[icompute]->size_local_cols) {
-                  nmax = lmp->modify->compute[icompute]->size_local_cols;
-                  expandflag = 1;
-                }
-              }
-            } else if (arg[iarg][0] == 'f') {
-              *ptr1 = '\0';
-              ifix = lmp->modify->find_fix(&arg[iarg][2]);
-              *ptr1 = '[';
+      if (word[0] == 'c') {
+        int icompute = lmp->modify->find_compute(id);
 
-              // check for global vector/array, peratom array, local array
+        // check for global vector/array, peratom array, local array
 
-              if (ifix >= 0) {
-                if (mode == 0 && lmp->modify->fix[ifix]->vector_flag) {
-                  nmax = lmp->modify->fix[ifix]->size_vector;
-                  expandflag = 1;
-                } else if (mode == 1 && lmp->modify->fix[ifix]->array_flag) {
-                  nmax = lmp->modify->fix[ifix]->size_array_cols;
-                  expandflag = 1;
-                } else if (lmp->modify->fix[ifix]->peratom_flag &&
-                           lmp->modify->fix[ifix]->size_peratom_cols) {
-                  nmax = lmp->modify->fix[ifix]->size_peratom_cols;
-                  expandflag = 1;
-                } else if (lmp->modify->fix[ifix]->local_flag &&
-                           lmp->modify->fix[ifix]->size_local_cols) {
-                  nmax = lmp->modify->fix[ifix]->size_local_cols;
-                  expandflag = 1;
-                }
-              }
-            }
+        if (icompute >= 0) {
+          Compute *compute = lmp->modify->compute[icompute];
+          if (mode == 0 && compute->vector_flag) {
+            nmax = compute->size_vector;
+            expandflag = 1;
+          } else if (mode == 1 && compute->array_flag) {
+            nmax = compute->size_array_cols;
+            expandflag = 1;
+          } else if (compute->peratom_flag && compute->size_peratom_cols) {
+            nmax = compute->size_peratom_cols;
+            expandflag = 1;
+          } else if (compute->local_flag && compute->size_local_cols) {
+            nmax = compute->size_local_cols;
+            expandflag = 1;
+          }
+        }
+      } else if (word[0] == 'f') {
+        int ifix = lmp->modify->find_fix(id);
+
+        // check for global vector/array, peratom array, local array
+
+        if (ifix >= 0) {
+          Fix *fix = lmp->modify->fix[ifix];
+
+          if (mode == 0 && fix->vector_flag) {
+            nmax = fix->size_vector;
+            expandflag = 1;
+          } else if (mode == 1 && fix->array_flag) {
+            nmax = fix->size_array_cols;
+            expandflag = 1;
+          } else if (fix->peratom_flag && fix->size_peratom_cols) {
+            nmax = fix->size_peratom_cols;
+            expandflag = 1;
+          } else if (fix->local_flag && fix->size_local_cols) {
+            nmax = fix->size_local_cols;
+            expandflag = 1;
           }
-          *ptr2 = ']';
         }
       }
     }
 
     if (expandflag) {
-      *ptr2 = '\0';
-      bounds(file,line,ptr1+1,1,nmax,nlo,nhi,lmp->error);
-      *ptr2 = ']';
+
+      // expand wild card string to nlo/nhi numbers
+      utils::bounds(file,line,wc,1,nmax,nlo,nhi,lmp->error);
+
       if (newarg+nhi-nlo+1 > maxarg) {
         maxarg += nhi-nlo+1;
         earg = (char **)
           lmp->memory->srealloc(earg,maxarg*sizeof(char *),"input:earg");
       }
-      for (index = nlo; index <= nhi; index++) {
-        n = strlen(arg[iarg]) + 16;   // 16 = space for large inserted integer
-        str = earg[newarg] = new char[n];
-        strncpy(str,arg[iarg],ptr1+1-arg[iarg]);
-        sprintf(&str[ptr1+1-arg[iarg]],"%d",index);
-        strcat(str,ptr2);
+
+      for (int index = nlo; index <= nhi; index++) {
+        // assemble and duplicate expanded string
+        earg[newarg] = utils::strdup(fmt::format("{}_{}[{}]{}",word[0],
+                                                 id,index,tail));
         newarg++;
       }
 
     } else {
+      // no expansion: duplicate original string
       if (newarg == maxarg) {
         maxarg++;
         earg = (char **)
           lmp->memory->srealloc(earg,maxarg*sizeof(char *),"input:earg");
       }
-      n = strlen(arg[iarg]) + 1;
-      earg[newarg] = new char[n];
-      strcpy(earg[newarg],arg[iarg]);
+      earg[newarg] = utils::strdup(word);
       newarg++;
     }
   }
@@ -669,7 +693,7 @@ std::string utils::utf8_subst(const std::string &line)
           out += ' ', i += 2;
       }
     // UTF-8 4-byte character
-    } else if ((in[i] & 0xe8U) == 0xf0U) {
+    } else if ((in[i] & 0xf8U) == 0xf0U) {
       if ((i+3) < len) {
         ;
       }
@@ -827,12 +851,20 @@ std::vector<std::string> utils::split_words(const std::string &text)
   return list;
 }
 
+/* ----------------------------------------------------------------------
+   Convert multi-line string into lines
+------------------------------------------------------------------------- */
+std::vector<std::string> utils::split_lines(const std::string &text)
+{
+  return Tokenizer(text, "\n").as_vector();
+}
+
 /* ----------------------------------------------------------------------
    Return whether string is a valid integer number
 ------------------------------------------------------------------------- */
 
 bool utils::is_integer(const std::string &str) {
-  if (str.size() == 0) {
+  if (str.empty()) {
     return false;
   }
 
@@ -848,7 +880,7 @@ bool utils::is_integer(const std::string &str) {
 ------------------------------------------------------------------------- */
 
 bool utils::is_double(const std::string &str) {
-  if (str.size() == 0) {
+  if (str.empty()) {
     return false;
   }
 
@@ -861,6 +893,22 @@ bool utils::is_double(const std::string &str) {
   return true;
 }
 
+/* ----------------------------------------------------------------------
+   Return whether string is a valid ID string
+------------------------------------------------------------------------- */
+
+bool utils::is_id(const std::string &str) {
+  if (str.empty()) {
+    return false;
+  }
+
+  for (auto c : str) {
+    if (isalnum(c) || (c == '_')) continue;
+    return false;
+  }
+  return true;
+}
+
 /* ----------------------------------------------------------------------
    strip off leading part of path, return just the filename
 ------------------------------------------------------------------------- */
@@ -1258,16 +1306,16 @@ static void do_merge(int *idx, int *buf, int llo, int lhi, int rlo, int rhi,
 /* ------------------------------------------------------------------ */
 
 extern "C" {
+
   /* Typedef'd pointer to get abstract datatype. */
   typedef struct regex_t *re_t;
+  typedef struct regex_context_t *re_ctx_t;
 
   /* Compile regex string pattern to a regex_t-array. */
-  static re_t re_compile(const char *pattern);
-
+  static re_t re_compile(re_ctx_t context, const char *pattern);
 
   /* Find matches of the compiled pattern inside text. */
-  static int  re_matchp(const char *text, re_t pattern);
-
+  static int  re_matchp(const char *text, re_t pattern, int *matchlen);
 
 /* Definitions: */
 
@@ -1285,14 +1333,34 @@ extern "C" {
     union {
       unsigned char  ch;   /*      the character itself             */
       unsigned char *ccl;  /*  OR  a pointer to characters in class */
-    };
+    } u;
   } regex_t;
 
+  typedef struct regex_context_t {
+    /* MAX_REGEXP_OBJECTS is the max number of symbols in the expression.
+       MAX_CHAR_CLASS_LEN determines the size of buffer for chars in all char-classes in the expression. */
+    regex_t re_compiled[MAX_REGEXP_OBJECTS];
+    unsigned char ccl_buf[MAX_CHAR_CLASS_LEN];
+  } regex_context_t;
+
+  int re_match(const char *text, const char *pattern)
+  {
+    regex_context_t context;
+    int dummy;
+    return re_matchp(text, re_compile(&context, pattern), &dummy);
+  }
+
+  int re_find(const char *text, const char *pattern, int *matchlen)
+  {
+    regex_context_t context;
+    return re_matchp(text, re_compile(&context, pattern), matchlen);
+  }
+
 /* Private function declarations: */
-  static int matchpattern(regex_t *pattern, const char *text);
+  static int matchpattern(regex_t *pattern, const char *text, int *matchlen);
   static int matchcharclass(char c, const char *str);
-  static int matchstar(regex_t p, regex_t *pattern, const char *text);
-  static int matchplus(regex_t p, regex_t *pattern, const char *text);
+  static int matchstar(regex_t p, regex_t *pattern, const char *text, int *matchlen);
+  static int matchplus(regex_t p, regex_t *pattern, const char *text, int *matchlen);
   static int matchone(regex_t p, char c);
   static int matchdigit(char c);
   static int matchint(char c);
@@ -1301,26 +1369,23 @@ extern "C" {
   static int matchwhitespace(char c);
   static int matchmetachar(char c, const char *str);
   static int matchrange(char c, const char *str);
+  static int matchdot(char c);
   static int ismetachar(char c);
 
 /* Semi-public functions: */
-  int re_match(const char *text, const char *pattern)
-  {
-    return re_matchp(text, re_compile(pattern));
-  }
-
-  int re_matchp(const char *text, re_t pattern)
+  int re_matchp(const char *text, re_t pattern, int *matchlen)
   {
+    *matchlen = 0;
     if (pattern != 0) {
       if (pattern[0].type == BEGIN) {
-        return ((matchpattern(&pattern[1], text)) ? 0 : -1);
+        return ((matchpattern(&pattern[1], text, matchlen)) ? 0 : -1);
       } else {
         int idx = -1;
 
         do {
           idx += 1;
 
-          if (matchpattern(pattern, text)) {
+          if (matchpattern(pattern, text, matchlen)) {
             if (text[0] == '\0')
               return -1;
 
@@ -1333,13 +1398,10 @@ extern "C" {
     return -1;
   }
 
-  re_t re_compile(const char *pattern)
+  re_t re_compile(re_ctx_t context, const char *pattern)
   {
-    /* The sizes of the two static arrays below substantiates the static RAM usage of this module.
-       MAX_REGEXP_OBJECTS is the max number of symbols in the expression.
-       MAX_CHAR_CLASS_LEN determines the size of buffer for chars in all char-classes in the expression. */
-    static regex_t re_compiled[MAX_REGEXP_OBJECTS];
-    static unsigned char ccl_buf[MAX_CHAR_CLASS_LEN];
+    regex_t * const re_compiled = context->re_compiled;
+    unsigned char * const ccl_buf = context->ccl_buf;
     int ccl_bufidx = 1;
 
     char c;     /* current char in pattern   */
@@ -1380,7 +1442,7 @@ extern "C" {
             /* Escaped character, e.g. '.' or '$' */
           default: {
             re_compiled[j].type = CHAR;
-            re_compiled[j].ch = pattern[i];
+            re_compiled[j].u.ch = pattern[i];
           } break;
           }
         }
@@ -1396,6 +1458,10 @@ extern "C" {
         if (pattern[i+1] == '^') {
           re_compiled[j].type = INV_CHAR_CLASS;
           i += 1; /* Increment i to avoid including '^' in the char-buffer */
+          if (pattern[i+1] == 0) /* incomplete pattern, missing non-zero char after '^' */
+          {
+            return 0;
+          }
         } else {
           re_compiled[j].type = CHAR_CLASS;
         }
@@ -1407,6 +1473,10 @@ extern "C" {
             if (ccl_bufidx >= MAX_CHAR_CLASS_LEN - 1) {
               return 0;
             }
+            if (pattern[i+1] == 0) /* incomplete pattern, missing non-zero char after '\\' */
+              {
+                return 0;
+              }
             ccl_buf[ccl_bufidx++] = pattern[i++];
           } else if (ccl_bufidx >= MAX_CHAR_CLASS_LEN) {
             return 0;
@@ -1419,15 +1489,22 @@ extern "C" {
         }
         /* Null-terminate string end */
         ccl_buf[ccl_bufidx++] = 0;
-        re_compiled[j].ccl = &ccl_buf[buf_begin];
+        re_compiled[j].u.ccl = &ccl_buf[buf_begin];
       } break;
 
         /* Other characters: */
-      default: {
+      default:
+      {
         re_compiled[j].type = CHAR;
-        re_compiled[j].ch = c;
+        re_compiled[j].u.ch = c;
       } break;
       }
+      /* no buffer-out-of-bounds access on invalid patterns - see https://github.com/kokke/tiny-regex-c/commit/1a279e04014b70b0695fba559a7c05d55e6ee90b */
+      if (pattern[i] == 0)
+      {
+        return 0;
+      }
+
       i += 1;
       j += 1;
     }
@@ -1477,6 +1554,16 @@ extern "C" {
             && ((c >= str[0]) && (c <= str[2])));
   }
 
+  static int matchdot(char c)
+  {
+#if defined(RE_DOT_MATCHES_NEWLINE) && (RE_DOT_MATCHES_NEWLINE == 1)
+    (void)c;
+    return 1;
+#else
+    return c != '\n' && c != '\r';
+#endif
+  }
+
   static int ismetachar(char c)
   {
     return ((c == 's') || (c == 'S')
@@ -1530,9 +1617,9 @@ extern "C" {
   static int matchone(regex_t p, char c)
   {
     switch (p.type) {
-    case DOT:            return 1;
-    case CHAR_CLASS:     return  matchcharclass(c, (const char *)p.ccl);
-    case INV_CHAR_CLASS: return !matchcharclass(c, (const char *)p.ccl);
+    case DOT:            return matchdot(c);
+    case CHAR_CLASS:     return  matchcharclass(c, (const char *)p.u.ccl);
+    case INV_CHAR_CLASS: return !matchcharclass(c, (const char *)p.u.ccl);
     case DIGIT:          return  matchdigit(c);
     case NOT_DIGIT:      return !matchdigit(c);
     case INTEGER:        return  matchint(c);
@@ -1543,57 +1630,83 @@ extern "C" {
     case NOT_ALPHA:      return !matchalphanum(c);
     case WHITESPACE:     return  matchwhitespace(c);
     case NOT_WHITESPACE: return !matchwhitespace(c);
-    default:             return  (p.ch == c);
+    default:             return  (p.u.ch == c);
     }
   }
 
-  static int matchstar(regex_t p, regex_t *pattern, const char *text)
+  static int matchstar(regex_t p, regex_t *pattern, const char *text, int *matchlen)
   {
-    do {
-      if (matchpattern(pattern, text))
-        return 1;
+    int prelen = *matchlen;
+    const char *prepos = text;
+    while ((text[0] != '\0') && matchone(p, *text))
+    {
+      text++;
+      (*matchlen)++;
+    }
+    while (text >= prepos)
+    {
+      if (matchpattern(pattern, text--, matchlen))
+        return 1;
+      (*matchlen)--;
     }
-    while ((text[0] != '\0') && matchone(p, *text++));
 
+    *matchlen = prelen;
     return 0;
   }
 
-  static int matchplus(regex_t p, regex_t *pattern, const char *text)
+  static int matchplus(regex_t p, regex_t *pattern, const char *text, int *matchlen)
   {
-    while ((text[0] != '\0') && matchone(p, *text++)) {
-      if (matchpattern(pattern, text))
+    const char *prepos = text;
+    while ((text[0] != '\0') && matchone(p, *text))
+    {
+      text++;
+      (*matchlen)++;
+    }
+    while (text > prepos)
+    {
+      if (matchpattern(pattern, text--, matchlen))
         return 1;
+      (*matchlen)--;
     }
     return 0;
   }
 
-  static int matchquestion(regex_t p, regex_t *pattern, const char *text)
+  static int matchquestion(regex_t p, regex_t *pattern, const char *text, int *matchlen)
   {
     if (p.type == UNUSED)
       return 1;
-    if (matchpattern(pattern, text))
+    if (matchpattern(pattern, text, matchlen))
       return 1;
     if (*text && matchone(p, *text++))
-      return matchpattern(pattern, text);
+    {
+      if (matchpattern(pattern, text, matchlen))
+      {
+        (*matchlen)++;
+        return 1;
+      }
+    }
     return 0;
   }
 
 /* Iterative matching */
-  static int matchpattern(regex_t *pattern, const char *text)
+  static int matchpattern(regex_t *pattern, const char *text, int *matchlen)
   {
+    int pre = *matchlen;
     do {
       if ((pattern[0].type == UNUSED) || (pattern[1].type == QUESTIONMARK)) {
-        return matchquestion(pattern[0], &pattern[2], text);
+        return matchquestion(pattern[0], &pattern[2], text, matchlen);
       } else if (pattern[1].type == STAR) {
-        return matchstar(pattern[0], &pattern[2], text);
+        return matchstar(pattern[0], &pattern[2], text, matchlen);
       } else if (pattern[1].type == PLUS) {
-        return matchplus(pattern[0], &pattern[2], text);
+        return matchplus(pattern[0], &pattern[2], text, matchlen);
       } else if ((pattern[0].type == END) && pattern[1].type == UNUSED) {
         return (text[0] == '\0');
       }
+      (*matchlen)++;
     }
     while ((text[0] != '\0') && matchone(*pattern++, *text++));
 
+    *matchlen = pre;
     return 0;
   }
 
diff --git a/src/utils.h b/src/utils.h
index eece00f306..ec4dd6ae85 100644
--- a/src/utils.h
+++ b/src/utils.h
@@ -37,6 +37,14 @@ namespace LAMMPS_NS {
 
     bool strmatch(const std::string &text, const std::string &pattern);
 
+    /** Find sub-string that matches a simplified regex pattern
+     *
+     *  \param text the text to be matched against the pattern
+     *  \param pattern the search pattern, which may contain regexp markers
+     *  \return the string that matches the patters or an empty one */
+
+    std::string strfind(const std::string &text, const std::string &pattern);
+
     /** Send message to screen and logfile, if available
      *
      *  \param lmp   pointer to LAMMPS class instance
@@ -313,6 +321,12 @@ namespace LAMMPS_NS {
 
     std::vector<std::string> split_words(const std::string &text);
 
+    /** Take multi-line text and split into lines
+     *
+     * \param text string that should be split
+     * \return STL vector with the lines */
+    std::vector<std::string> split_lines(const std::string &text);
+
     /** Check if string can be converted to valid integer
      *
      * \param str string that should be checked
@@ -327,6 +341,14 @@ namespace LAMMPS_NS {
 
     bool is_double(const std::string &str);
 
+    /** Check if string is a valid ID
+     * ID strings may contain only letters, numbers, and underscores.
+     *
+     * \param str string that should be checked
+     * \return true, if string contains valid id, false otherwise */
+
+    bool is_id(const std::string &str);
+
     /** Try to detect pathname from FILE pointer.
      *
      * Currently only supported on Linux, otherwise will report "(unknown)".
diff --git a/src/variable.cpp b/src/variable.cpp
index 556633c4e0..d903490219 100644
--- a/src/variable.cpp
+++ b/src/variable.cpp
@@ -31,6 +31,7 @@
 #include "random_mars.h"
 #include "region.h"
 #include "thermo.h"
+#include "tokenizer.h"
 #include "universe.h"
 #include "update.h"
 
@@ -38,6 +39,7 @@
 #include <cmath>
 #include <cstring>
 #include <unistd.h>
+#include <unordered_map>
 #include <vector>
 
 using namespace LAMMPS_NS;
@@ -52,8 +54,6 @@ using namespace MathConst;
 
 #define MYROUND(a) (( a-floor(a) ) >= .5) ? ceil(a) : floor(a)
 
-enum{INDEX,LOOP,WORLD,UNIVERSE,ULOOP,STRING,GETENV,
-     SCALARFILE,ATOMFILE,FORMAT,EQUAL,ATOM,VECTOR,PYTHON,INTERNAL};
 enum{ARG,OP};
 
 // customize by adding a function
@@ -65,7 +65,7 @@ enum{DONE,ADD,SUBTRACT,MULTIPLY,DIVIDE,CARAT,MODULO,UNARY,
      SQRT,EXP,LN,LOG,ABS,SIN,COS,TAN,ASIN,ACOS,ATAN,ATAN2,
      RANDOM,NORMAL,CEIL,FLOOR,ROUND,RAMP,STAGGER,LOGFREQ,LOGFREQ2,
      LOGFREQ3,STRIDE,STRIDE2,VDISPLACE,SWIGGLE,CWIGGLE,GMASK,RMASK,
-     GRMASK,IS_ACTIVE,IS_DEFINED,IS_AVAILABLE,
+     GRMASK,IS_ACTIVE,IS_DEFINED,IS_AVAILABLE,IS_FILE,
      VALUE,ATOMARRAY,TYPEARRAY,INTARRAY,BIGINTARRAY,VECTORARRAY};
 
 // customize by adding a special function
@@ -75,6 +75,20 @@ enum{SUM,XMIN,XMAX,AVE,TRAP,SLOPE};
 
 #define BIG 1.0e20
 
+// constants for variable expressions. customize by adding new items.
+// if needed (cf. 'version') initialize in Variable class constructor.
+
+static std::unordered_map<std::string, double> constants = {
+  {"PI", MY_PI },
+  {"version", -1 },
+  {"yes", 1 },
+  {"no", 0 },
+  {"on", 1 },
+  {"off", 0 },
+  {"true", 1 },
+  {"false", 0 }
+};
+
 /* ---------------------------------------------------------------------- */
 
 Variable::Variable(LAMMPS *lmp) : Pointers(lmp)
@@ -97,6 +111,10 @@ Variable::Variable(LAMMPS *lmp) : Pointers(lmp)
   randomequal = nullptr;
   randomatom = nullptr;
 
+  // override initializer since LAMMPS class needs to be instantiated
+
+  constants["version"] = lmp->num_ver;
+
   // customize by assigning a precedence level
 
   precedence[DONE] = 0;
@@ -185,9 +203,7 @@ void Variable::set(int narg, char **arg)
       nlast = utils::inumeric(FLERR,arg[2],false,lmp);
       if (nlast <= 0) error->all(FLERR,"Illegal variable command");
       if (narg == 4 && strcmp(arg[3],"pad") == 0) {
-        char digits[12];
-        sprintf(digits,"%d",nlast);
-        pad[nvar] = strlen(digits);
+        pad[nvar] = fmt::format("{}",nlast).size();
       } else pad[nvar] = 0;
     } else if (narg == 4 || (narg == 5 && strcmp(arg[4],"pad") == 0)) {
       nfirst = utils::inumeric(FLERR,arg[2],false,lmp);
@@ -195,9 +211,7 @@ void Variable::set(int narg, char **arg)
       if (nfirst > nlast || nlast < 0)
         error->all(FLERR,"Illegal variable command");
       if (narg == 5 && strcmp(arg[4],"pad") == 0) {
-        char digits[12];
-        sprintf(digits,"%d",nlast);
-        pad[nvar] = strlen(digits);
+        pad[nvar] = fmt::format("{}",nlast).size();
       } else pad[nvar] = 0;
     } else error->all(FLERR,"Illegal variable command");
     num[nvar] = nlast;
@@ -323,11 +337,11 @@ void Variable::set(int narg, char **arg)
     }
     if (nvar == maxvar) grow();
     style[nvar] = GETENV;
-    num[nvar] = 1;
+    num[nvar] = 2;
     which[nvar] = 0;
     pad[nvar] = 0;
     data[nvar] = new char*[num[nvar]];
-    copy(1,&arg[2],data[nvar]);
+    data[nvar][0] = utils::strdup(arg[2]);
     data[nvar][1] = utils::strdup("(undefined)");
 
   // SCALARFILE for strings or numbers
@@ -520,12 +534,10 @@ void Variable::set(int narg, char **arg)
 
   if (replaceflag) return;
 
+  if (!utils::is_id(arg[0]))
+    error->all(FLERR,fmt::format("Variable name '{}' must have only alphanu"
+                                 "meric characters or underscores",arg[0]));
   names[nvar] = utils::strdup(arg[0]);
-  for (auto c : std::string(arg[0]))
-         if (!isalnum(c) && (c != '_'))
-      error->all(FLERR,fmt::format("Variable name '{}' must have only "
-                                   "alphanumeric characters or underscores",
-                                   names[nvar]));
   nvar++;
 }
 
@@ -969,9 +981,12 @@ double Variable::compute_equal(int ivar)
    don't need to flag eval_in_progress since is an immediate variable
 ------------------------------------------------------------------------- */
 
-double Variable::compute_equal(char *str)
+double Variable::compute_equal(const std::string &str)
 {
-  return evaluate(str,nullptr,-1);
+  char *ptr = utils::strdup(str);
+  double val = evaluate(ptr,nullptr,-1);
+  delete[] ptr;
+  return val;
 }
 
 /* ----------------------------------------------------------------------
@@ -1218,6 +1233,9 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
   int i = 0;
   int expect = ARG;
 
+  if (str == nullptr)
+    print_var_error(FLERR,"Invalid syntax in variable formula",ivar);
+
   while (1) {
     onechar = str[i];
 
@@ -1234,7 +1252,7 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
         print_var_error(FLERR,"Invalid syntax in variable formula",ivar);
       expect = OP;
 
-      char *contents;
+      char *contents = nullptr;
       i = find_matching_paren(str,i,contents,ivar);
       i++;
 
@@ -2050,7 +2068,7 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
         // ----------------
 
         if (str[i] == '(') {
-          char *contents;
+          char *contents = nullptr;
           i = find_matching_paren(str,i,contents,ivar);
           i++;
 
@@ -2096,8 +2114,8 @@ double Variable::evaluate(char *str, Tree **tree, int ivar)
         // constant
         // ----------------
 
-        } else if (is_constant(word)) {
-          value1 = constant(word);
+        } else if (constants.find(word) != constants.end()) {
+          value1 = constants[word];
           if (tree) {
             Tree *newtree = new Tree();
             newtree->type = VALUE;
@@ -3268,6 +3286,7 @@ int Variable::find_matching_paren(char *str, int i, char *&contents, int ivar)
   int istop = i;
 
   int n = istop - istart - 1;
+  delete[] contents;
   contents = new char[n+1];
   strncpy(contents,&str[istart+1],n);
   contents[n] = '\0';
@@ -4061,7 +4080,7 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
       strcmp(word,"gmask") && strcmp(word,"rmask") &&
       strcmp(word,"grmask") && strcmp(word,"next") &&
       strcmp(word,"is_active") && strcmp(word,"is_defined") &&
-      strcmp(word,"is_available"))
+      strcmp(word,"is_available") && strcmp(word,"is_file"))
     return 0;
 
   // parse contents for comma-separated args
@@ -4470,6 +4489,26 @@ int Variable::special_function(char *word, char *contents, Tree **tree,
 
     // save value in tree or on argstack
 
+    if (tree) {
+      Tree *newtree = new Tree();
+      newtree->type = VALUE;
+      newtree->value = value;
+      newtree->first = newtree->second = nullptr;
+      newtree->nextra = 0;
+      treestack[ntreestack++] = newtree;
+    } else argstack[nargstack++] = value;
+
+  } else if (strcmp(word,"is_file") == 0) {
+    if (narg != 1)
+      print_var_error(FLERR,"Invalid is_file() function in "
+                      "variable formula",ivar);
+
+    FILE *fp = fopen(args[0],"r");
+    value = (fp == nullptr) ? 0.0 : 1.0;
+    if (fp) fclose(fp);
+
+    // save value in tree or on argstack
+
     if (tree) {
       Tree *newtree = new Tree();
       newtree->type = VALUE;
@@ -4666,43 +4705,6 @@ void Variable::atom_vector(char *word, Tree **tree,
   }
 }
 
-/* ----------------------------------------------------------------------
-   check if word matches a constant
-   return 1 if yes, else 0
-   customize by adding a constant: PI, version
-------------------------------------------------------------------------- */
-
-int Variable::is_constant(char *word)
-{
-  if (strcmp(word,"PI") == 0) return 1;
-  if (strcmp(word,"version") == 0) return 1;
-  if (strcmp(word,"yes") == 0) return 1;
-  if (strcmp(word,"no") == 0) return 1;
-  if (strcmp(word,"on") == 0) return 1;
-  if (strcmp(word,"off") == 0) return 1;
-  if (strcmp(word,"true") == 0) return 1;
-  if (strcmp(word,"false") == 0) return 1;
-  return 0;
-}
-
-/* ----------------------------------------------------------------------
-   process a constant in formula
-   customize by adding a constant: PI, version
-------------------------------------------------------------------------- */
-
-double Variable::constant(char *word)
-{
-  if (strcmp(word,"PI") == 0) return MY_PI;
-  if (strcmp(word,"version") == 0) return lmp->num_ver;
-  if (strcmp(word,"yes") == 0) return 1.0;
-  if (strcmp(word,"no") == 0) return 0.0;
-  if (strcmp(word,"on") == 0) return 1.0;
-  if (strcmp(word,"off") == 0) return 0.0;
-  if (strcmp(word,"true") == 0) return 1.0;
-  if (strcmp(word,"false") == 0) return 0.0;
-  return 0.0;
-}
-
 /* ----------------------------------------------------------------------
    parse string for comma-separated args
    store copy of each arg in args array
@@ -4728,7 +4730,6 @@ int Variable::parse_args(char *str, char **args)
   return narg;
 }
 
-
 /* ----------------------------------------------------------------------
    find next comma in str
    skip commas inside one or more nested parenthesis
@@ -4827,7 +4828,7 @@ double Variable::evaluate_boolean(char *str)
         error->all(FLERR,"Invalid Boolean syntax in if command");
       expect = OP;
 
-      char *contents;
+      char *contents = nullptr;
       i = find_matching_paren(str,i,contents,-1);
       i++;
 
@@ -5062,7 +5063,7 @@ VarReader::VarReader(LAMMPS *lmp, char *name, char *file, int flag) :
   id_fix = nullptr;
   buffer = nullptr;
 
-  if (style == ATOMFILE) {
+  if (style == Variable::ATOMFILE) {
     if (atom->map_style == Atom::MAP_NONE)
       error->all(FLERR,"Cannot use atomfile-style "
                  "variable unless an atom map exists");
@@ -5112,17 +5113,17 @@ int VarReader::read_scalar(char *str)
 
   if (me == 0) {
     while (1) {
-      if (fgets(str,MAXLINE,fp) == nullptr) n = 0;
-      else n = strlen(str);
-      if (n == 0) break;                                 // end of file
-      str[n-1] = '\0';                                   // strip newline
-      if ((ptr = strchr(str,'#'))) *ptr = '\0';          // strip comment
-      if (strtok(str," \t\n\r\f") == nullptr) continue;     // skip if blank
-      n = strlen(str) + 1;
+      ptr = fgets(str,MAXLINE,fp);
+      if (!ptr) { n=0; break; }             // end of file
+      ptr[strcspn(ptr,"#")] = '\0';         // strip comment
+      ptr += strspn(ptr," \t\n\r\f");       // strip leading whitespace
+      ptr[strcspn(ptr," \t\n\r\f")] = '\0'; // strip trailing whitespace
+      n = strlen(ptr) + 1;
+      if (n == 1) continue;                 // skip if blank line
       break;
     }
+    memmove(str,ptr,n);                       // move trimmed string back
   }
-
   MPI_Bcast(&n,1,MPI_INT,0,world);
   if (n == 0) return 1;
   MPI_Bcast(str,n,MPI_CHAR,0,world);
@@ -5155,20 +5156,20 @@ int VarReader::read_peratom()
   char str[MAXLINE];
   if (me == 0) {
     while (1) {
-      if (fgets(str,MAXLINE,fp) == nullptr) n = 0;
-      else n = strlen(str);
-      if (n == 0) break;                                 // end of file
-      str[n-1] = '\0';                                   // strip newline
-      if ((ptr = strchr(str,'#'))) *ptr = '\0';          // strip comment
-      if (strtok(str," \t\n\r\f") == nullptr) continue;     // skip if blank
-      n = strlen(str) + 1;
+      ptr = fgets(str,MAXLINE,fp);
+      if (!ptr) { n=0; break; }             // end of file
+      ptr[strcspn(ptr,"#")] = '\0';         // strip comment
+      ptr += strspn(ptr," \t\n\r\f");       // strip leading whitespace
+      ptr[strcspn(ptr," \t\n\r\f")] = '\0'; // strip trailing whitespace
+      n = strlen(ptr) + 1;
+      if (n == 1) continue;                 // skip if blank line
       break;
     }
+    memmove(str,ptr,n);                     // move trimmed string back
   }
 
   MPI_Bcast(&n,1,MPI_INT,0,world);
   if (n == 0) return 1;
-
   MPI_Bcast(str,n,MPI_CHAR,0,world);
   bigint nlines = utils::bnumeric(FLERR,str,false,lmp);
   tagint map_tag_max = atom->map_tag_max;
@@ -5183,9 +5184,17 @@ int VarReader::read_peratom()
     for (i = 0; i < nchunk; i++) {
       next = strchr(buf,'\n');
       *next = '\0';
-      int rv = sscanf(buf,TAGINT_FORMAT " %lg",&tag,&value);
-      if (tag <= 0 || tag > map_tag_max || rv != 2)
-        error->one(FLERR,"Invalid atom ID in variable file");
+      try {
+        ValueTokenizer words(buf);
+        tag = words.next_bigint();
+        value = words.next_double();
+      } catch (TokenizerException &e) {
+        error->all(FLERR,fmt::format("Invalid atomfile line '{}': {}",
+                                     buf,e.what()));
+      }
+      if ((tag <= 0) || (tag > map_tag_max))
+        error->all(FLERR,fmt::format("Invalid atom ID {} in variable "
+                                     "file", tag));
       if ((m = atom->map(tag)) >= 0) vstore[m] = value;
       buf = next + 1;
     }
diff --git a/src/variable.h b/src/variable.h
index 2519bc7ac9..da759ecf6a 100644
--- a/src/variable.h
+++ b/src/variable.h
@@ -41,7 +41,7 @@ class Variable : protected Pointers {
 
   char *retrieve(const char *);
   double compute_equal(int);
-  double compute_equal(char *);
+  double compute_equal(const std::string &);
   void compute_atom(int, int, double *, int, int);
   int compute_vector(int, double **);
   void internal_set(int, double);
@@ -53,6 +53,10 @@ class Variable : protected Pointers {
   int nvar;                // # of defined variables
   char **names;            // name of each variable
 
+  // must match "varstyles" array in info.cpp
+  enum{INDEX,LOOP,WORLD,UNIVERSE,ULOOP,STRING,GETENV,
+     SCALARFILE,ATOMFILE,FORMAT,EQUAL,ATOM,VECTOR,PYTHON,INTERNAL};
+
  private:
   int me;
   int maxvar;              // max # of variables following lists can hold
@@ -122,8 +126,6 @@ class Variable : protected Pointers {
                       Tree **, Tree **, int &, double *, int &);
   int is_atom_vector(char *);
   void atom_vector(char *, Tree **, Tree **, int &);
-  int is_constant(char *);
-  double constant(char *);
   int parse_args(char *, char **);
   char *find_next_comma(char *);
   void print_var_error(const std::string &, int, const std::string &,
diff --git a/src/velocity.cpp b/src/velocity.cpp
index b8d2e5229a..f4483074aa 100644
--- a/src/velocity.cpp
+++ b/src/velocity.cpp
@@ -108,7 +108,7 @@ void Velocity::command(int narg, char **arg)
 
   int initcomm = 0;
   if (style == ZERO && rfix >= 0 &&
-      utils::strmatch(modify->fix[rfix]->style,"^rigid/small")) initcomm = 1;
+      utils::strmatch(modify->fix[rfix]->style,"^rigid.*/small.*")) initcomm = 1;
   if ((style == CREATE || style == SET) && temperature &&
       strcmp(temperature->style,"temp/cs") == 0) initcomm = 1;
 
diff --git a/src/verlet.cpp b/src/verlet.cpp
index 5e53daafbb..8d744275d2 100644
--- a/src/verlet.cpp
+++ b/src/verlet.cpp
@@ -135,7 +135,7 @@ void Verlet::setup(int flag)
   if (pair_compute_flag) force->pair->compute(eflag,vflag);
   else if (force->pair) force->pair->compute_dummy(eflag,vflag);
 
-  if (atom->molecular) {
+  if (atom->molecular != Atom::ATOMIC) {
     if (force->bond) force->bond->compute(eflag,vflag);
     if (force->angle) force->angle->compute(eflag,vflag);
     if (force->dihedral) force->dihedral->compute(eflag,vflag);
@@ -197,7 +197,7 @@ void Verlet::setup_minimal(int flag)
   if (pair_compute_flag) force->pair->compute(eflag,vflag);
   else if (force->pair) force->pair->compute_dummy(eflag,vflag);
 
-  if (atom->molecular) {
+  if (atom->molecular != Atom::ATOMIC) {
     if (force->bond) force->bond->compute(eflag,vflag);
     if (force->angle) force->angle->compute(eflag,vflag);
     if (force->dihedral) force->dihedral->compute(eflag,vflag);
@@ -312,7 +312,7 @@ void Verlet::run(int n)
       timer->stamp(Timer::PAIR);
     }
 
-    if (atom->molecular) {
+    if (atom->molecular != Atom::ATOMIC) {
       if (force->bond) force->bond->compute(eflag,vflag);
       if (force->angle) force->angle->compute(eflag,vflag);
       if (force->dihedral) force->dihedral->compute(eflag,vflag);
diff --git a/src/version.h b/src/version.h
index 84541d4456..d7839fcbfe 100644
--- a/src/version.h
+++ b/src/version.h
@@ -1 +1 @@
-#define LAMMPS_VERSION "10 Feb 2021"
+#define LAMMPS_VERSION "8 Apr 2021"
diff --git a/src/write_coeff.cpp b/src/write_coeff.cpp
index 8f1f6140ed..485bc3b29b 100644
--- a/src/write_coeff.cpp
+++ b/src/write_coeff.cpp
@@ -43,11 +43,7 @@ void WriteCoeff::command(int narg, char **arg)
 
   if (narg != 1) error->all(FLERR,"Illegal write_coeff command");
 
-  int n = strlen(arg[0]) + 5;
-  char *file = new char[n];
-
-  strcpy(file,"tmp.");
-  strcat(file,arg[0]);
+  char *file = utils::strdup(fmt::format("tmp.{}",arg[0]));
 
   // initialize relevant styles
   lmp->init();
@@ -114,7 +110,7 @@ void WriteCoeff::command(int narg, char **arg)
       const char *section = (const char *)"";
       fputs(str,two);      // style
       utils::sfgets(FLERR,str,256,one,file,error);  // coeff
-      n = strlen(str);
+      int n = strlen(str);
       strcpy(coeff,str);
       coeff[n-1] = '\0';
       utils::sfgets(FLERR,str,256,one,file,error);
diff --git a/tools/README b/tools/README
index 9be8877b96..9b73f1012d 100644
--- a/tools/README
+++ b/tools/README
@@ -32,6 +32,7 @@ kate                   add-ons to Kate editor for editing LAMMPS input scripts
 lammps-shell           LAMMPS executable enhanced for interactive use
 lmp2arc                convert LAMMPS output to Accelrys Insight format
 lmp2cfg                convert LAMMPS output to CFG files for AtomEye viz
+magic                  patterns to detect LAMMPS files with the file(1) command
 matlab                 MatLab scripts for post-processing LAMMPS output
 mesont                 Tools for use with the USER-MESONT package
 micelle2d              create a data file of small lipid chains in solvent
diff --git a/tools/fep/README b/tools/fep/README
index 0663963752..ff319d5051 100644
--- a/tools/fep/README
+++ b/tools/fep/README
@@ -2,6 +2,6 @@ These are utility scripts provided as part of the USER-FEP package for
 free energy perturbation simulations with soft-core pair potentials in
 LAMMPS.
 
-The person who created these tools is Agilio Padua at Université
-Blaise Pascal Clermont-Ferrand (agilio.padua at univ-bpclermont.fr)
+The person who created these tools is Agilio Padua at ENS de Lyon
+(agilio.padua at ens-lyon.fr)
 Contact him directly if you have questions.
diff --git a/tools/fep/bar.py b/tools/fep/bar.py
index a2c51a7164..46d4937a3c 100755
--- a/tools/fep/bar.py
+++ b/tools/fep/bar.py
@@ -1,15 +1,16 @@
 #!/usr/bin/env python
 # bar.py - Bennet's acceptance ratio method for free energy calculation
 
-import sys, math
+import sys
+import math
 
 if len(sys.argv) < 4:
-    print "Bennet's acceptance ratio method"
-    print "usage: bar.py temperature datafile01 datafile10 [delf_lo delf_hi]"
-    print "  datafile01 contains (U_1 - U_0)_0 in 2nd column"
-    print "  datafile10 contains (U_0 - U_1)_1 in 2nd column"
-    print "  (first column is index, time step, etc. and is ignored)"
-    print "  delf_lo and delf_hi are optional guesses bracketing the solution"
+    print("Bennet acceptance ratio method")
+    print("usage: bar.py temperature datafile01 datafile10 [delf_lo delf_hi]")
+    print("  datafile01 contains (U_1 - U_0)_0 in 2nd column")
+    print("  datafile10 contains (U_0 - U_1)_1 in 2nd column")
+    print("  (first column is index, time step, etc. and is ignored)")
+    print("  delf_lo and delf_hi are optional guesses bracketing the solution")
     sys.exit()
 
 if len(sys.argv) == 6:
@@ -58,8 +59,8 @@ def bisect(func, xlo, xhi, xtol = 1.0e-4, maxit = 20):
             return xmid
     return xmid
 
-print "Bennet's acceptance ratio method"
-print sys.argv[1], " K"
+print("Bennet acceptance ratio method")
+print(sys.argv[1], " K")
 rt = 0.008314 / 4.184 * float(sys.argv[1])
 
 eng01 = []                                # read datafiles
@@ -78,11 +79,11 @@ with open(sys.argv[3], 'r') as f:
 
 sys.stdout.write("solving")
 delf = bisect(bareq, delf_lo, delf_hi)
-print "."
+print(".")
 
 ave0 = avefermi(eng01, -delf)
 ave1 = avefermi(eng10,  delf)
 
-print "<...>0 = ", ave0
-print "<...>1 = ", ave1
-print "deltaA = ", delf
+print("<...>0 = ", ave0)
+print("<...>1 = ", ave1)
+print("deltaA = ", delf)
diff --git a/tools/fep/fdti.py b/tools/fep/fdti.py
index c17eb5a037..1f3f86f001 100755
--- a/tools/fep/fdti.py
+++ b/tools/fep/fdti.py
@@ -1,12 +1,13 @@
 #!/usr/bin/env python
 # fdti.py - integrate compute fep results using the trapezoidal rule
 
-import sys, math
+import sys
+import math
 
 if len(sys.argv) < 3:
-    print "Finite Difference Thermodynamic Integration (Mezei 1987)"
-    print "Trapezoidal integration of compute_fep results at equally-spaced points"
-    print "usage: fdti.py temperature hderiv < fep.lmp"
+    print("Finite Difference Thermodynamic Integration (Mezei 1987)")
+    print("Trapezoidal integration of compute_fep results at equally-spaced points")
+    print("usage: fdti.py temperature hderiv < out.fep")
     sys.exit()
 
 rt = 0.008314 / 4.184 * float(sys.argv[1])
@@ -33,4 +34,4 @@ for line in sys.stdin:
     lo = hi
     i += 1
 
-print sum / i      # int_0^1: divide by i == multiply by delta
+print(sum/(i - 1))    # int_0^1: divide by i - 1 == multiply by delta
diff --git a/tools/fep/fep.py b/tools/fep/fep.py
index 3ed9290ea4..22ebaf38c6 100755
--- a/tools/fep/fep.py
+++ b/tools/fep/fep.py
@@ -1,11 +1,12 @@
 #!/usr/bin/env python
 # fep.py - calculate free energy from compute fep results
 
-import sys, math
+import sys
+import math
 
 if len(sys.argv) < 2:
-    print "Free Energy Perturbation"
-    print "usage: fep.py temperature < fep.lmp"
+    print("Free Energy Perturbation")
+    print("usage: fep.py temperature < out.fep")
     sys.exit()
 
 rt = 0.008314 / 4.184 * float(sys.argv[1])
@@ -20,4 +21,4 @@ for line in sys.stdin:
         v = float(tok[3])
     sum += math.log(float(tok[2]) / v)
 
-print -rt * sum
+print(-rt * sum)
diff --git a/tools/fep/nti.py b/tools/fep/nti.py
index 716dea7cb3..ffe47fb908 100755
--- a/tools/fep/nti.py
+++ b/tools/fep/nti.py
@@ -1,12 +1,13 @@
 #!/usr/bin/env python
 # nti.py - integrate compute fep results using the trapezoidal rule
 
-import sys, math
+import sys
+import math
 
 if len(sys.argv) < 3:
-    print "Thermodynamic Integration with Numerical Derivative"
-    print "Trapezoidal integration of compute_fep results at equally-spaced points"
-    print "usage: nti.py temperature hderiv < fep.lmp"
+    print("Thermodynamic Integration with Numerical Derivative")
+    print("Trapezoidal integration of compute_fep results at equally-spaced points")
+    print("usage: nti.py temperature hderiv < out.fep")
     sys.exit()
 
 hderiv = float(sys.argv[2])
@@ -27,4 +28,4 @@ for line in sys.stdin:
     lo = hi
     i += 1
 
-print sum / i      # int_0^1: divide by i == multiply by delta
+print(sum/(i - 1))    # int_0^1: divide by i - 1 == multiply by delta
diff --git a/tools/lammps-shell/lammps-shell.cpp b/tools/lammps-shell/lammps-shell.cpp
index 7ace6d6819..6c8873093f 100644
--- a/tools/lammps-shell/lammps-shell.cpp
+++ b/tools/lammps-shell/lammps-shell.cpp
@@ -128,6 +128,7 @@ const char *cmdlist[] = {"clear",
                          "pair_modify",
                          "pair_style",
                          "pair_write",
+                         "plugin",
                          "processors",
                          "region",
                          "reset_timestep",
@@ -347,6 +348,59 @@ static char *variable_expand_generator(const char *text, int state)
     return nullptr;
 }
 
+static char *plugin_generator(const char *text, int state)
+{
+    const char *subcmd[] = {"load", "unload", "list", "clear", NULL};
+    const char *sub;
+    static std::size_t idx, len;
+    if (!state) idx = 0;
+    len = strlen(text);
+
+    while ((sub = subcmd[idx]) != NULL) {
+        ++idx;
+        if (strncmp(text,sub,len) == 0)
+            return dupstring(sub);
+    }
+    return nullptr;
+}
+
+static char *plugin_style_generator(const char *text, int state)
+{
+    const char *styles[] = {"pair", "fix", "command", NULL};
+    const char *s;
+    static std::size_t idx, len;
+    if (!state) idx = 0;
+    len = strlen(text);
+    while ((s = styles[idx]) != NULL) {
+        ++idx;
+        if (strncmp(text,s,len) == 0)
+            return dupstring(s);
+    }
+    return nullptr;
+}
+
+static char *plugin_name_generator(const char *text, int state)
+{
+    auto words = utils::split_words(text);
+    if (words.size() < 4) return nullptr;
+
+    static std::size_t idx, len;
+    if (!state) idx = 0;
+    len = words[3].size();
+    int nmax = lammps_plugin_count();
+
+    while (idx < nmax) {
+        char style[buflen], name[buflen];
+        lammps_plugin_name(idx, style, name, buflen);
+        ++idx;
+        if (words[2] == style) {
+            if (strncmp(name, words[3].c_str(), len) == 0)
+                return dupstring(name);
+        }
+    }
+    return nullptr;
+}
+
 static char *atom_generator(const char *text, int state)
 {
     return style_generator<ATOM_STYLE>(text, state);
@@ -477,14 +531,21 @@ static char **cmd_completion(const char *text, int start, int)
                 matches = rl_completion_matches(text, dump_id_generator);
             } else if (words[0] == "fix_modify") {
                 matches = rl_completion_matches(text, fix_id_generator);
+            } else if (words[0] == "plugin") {
+                matches = rl_completion_matches(text, plugin_generator);
             }
         } else if (words.size() == 2) { // expand third word
 
             // these commands have a group name as 3rd word
-            if ((words[0] == "fix") || (words[0] == "compute") || (words[0] == "dump")) {
+            if ((words[0] == "fix")
+                || (words[0] == "compute")
+                || (words[0] == "dump")) {
                 matches = rl_completion_matches(text, group_generator);
             } else if (words[0] == "region") {
                 matches = rl_completion_matches(text, region_generator);
+            // plugin style is the third word
+            } else if ((words[0] == "plugin") && (words[1] == "unload")) {
+                matches = rl_completion_matches(text, plugin_style_generator);
             }
         } else if (words.size() == 3) { // expand fourth word
 
@@ -495,6 +556,9 @@ static char **cmd_completion(const char *text, int start, int)
                 matches = rl_completion_matches(text, compute_generator);
             } else if (words[0] == "dump") {
                 matches = rl_completion_matches(text, dump_generator);
+            // plugin name is the fourth word
+            } else if ((words[0] == "plugin") && (words[1] == "unload")) {
+                matches = rl_completion_matches(rl_line_buffer, plugin_name_generator);
             }
         }
     }
diff --git a/tools/magic b/tools/magic
new file mode 100644
index 0000000000..ae20fa1c39
--- /dev/null
+++ b/tools/magic
@@ -0,0 +1,73 @@
+# Add the contents of this file to either $HOME/.magic
+# or /etc/magic so that the file(1) command can recognize
+# your LAMMPS files and print some useful information.
+# Last change: 2021-03-15 by akohlmey@gmail.com
+
+# Binary restart file for the LAMMPS MD code, https://lammps.sandia.gov
+
+# written on a little endian machine
+0            string  LammpS\ RestartT  LAMMPS binary restart file
+>16          lelong  0x0001
+>>20         lelong  x                 (rev %d),
+>>>32        string  x                 Version %s,
+>>>>&41      string  x                 Units %s,
+>>>>>&5      lequad  x                 Timestep %lld,
+>>>>>>0x10   lelong  0x0001            Little Endian
+
+# written on a big endian machine
+0            string  LammpS\ RestartT  LAMMPS binary restart file
+>16          lelong  0x1000            Big Endian
+>>20         belong  x                 (rev %d),
+>>>32        string  x                 Version %s,
+>>>>&41      string  x                 Units %s,
+>>>>>&5      bequad  x                 Timestep %lld,
+>>>>>>0x10   lelong  0x1000            Big Endian
+
+# Atom style binary dump file for the LAMMPS MD code, https://lammps.sandia.gov
+
+# written on a little endian machine
+0         lequad  -8
+>0x08     string  DUMPATOM     LAMMPS atom style binary dump
+>>0x14    long    x            (rev %d),
+>>>0x10   lelong  0x0001       Little Endian,
+>>>>0x18  lequad  x            First time step: %lld
+
+# written on a big endian machine
+0         bequad  -8
+>0x08     string  DUMPATOM     LAMMPS atom style binary dump
+>>0x14    belong  x            (rev %d),
+>>>0x10   lelong  0x1000       Big Endian,
+>>>>0x18  bequad  x            First time step: %lld
+
+# Atom style binary dump file for the LAMMPS MD code, https://lammps.sandia.gov
+# written on a little endian machine
+0         lequad  -10
+>0x08     string  DUMPCUSTOM   LAMMPS custom style binary dump
+>>0x16    lelong  x            (rev %d),
+>>>0x12   lelong  0x0001       Little Endian,
+>>>>0x1a  lequad  x            First time step: %lld
+
+# written on a big endian machine
+0         bequad  -10
+>0x08     string  DUMPCUSTOM   LAMMPS custom style binary dump
+>>0x16    belong  x            (rev %d),
+>>>0x12   lelong  0x1000       Big Endian,
+>>>>0x1a  bequad  x            First time step: %lld
+
+# LAMMPS log file
+0         string LAMMPS\ (                    LAMMPS log file
+>8        regex/16 [0-9]+\ [A-Za-z]+\ [0-9]+  written by version %s
+
+# Data file written either by LAMMPS, msi2lmp or VMD/TopoTools
+0      string LAMMPS\ data\ file  LAMMPS data file
+>0x12  string CGCMM\ style        written by TopoTools
+>0x12  string msi2lmp             written by msi2lmp
+>0x11  string via\ write_data     written by LAMMPS
+
+# Data file written by OVITO
+0      string #\ LAMMPS\ data\ file   LAMMPS data file
+>0x13  string written\ by\ OVITO      written by OVITO
+
+# LAMMPS text mode dump file
+0      string    ITEM:\ TIMESTEP      LAMMPS text mode dump,
+>15    regex/16  [0-9]+               First time step: %s
diff --git a/tools/singularity/ubuntu18.04_amd_rocm.def b/tools/singularity/ubuntu18.04_amd_rocm.def
index bb04c738c4..7b06970110 100644
--- a/tools/singularity/ubuntu18.04_amd_rocm.def
+++ b/tools/singularity/ubuntu18.04_amd_rocm.def
@@ -94,7 +94,7 @@ From: ubuntu:18.04
     ###########################################################################
 
     export PATH=$PATH:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64
-    git clone -b rocm-3.7.x https://github.com/ROCmSoftwarePlatform/hipCUB.git
+    git clone -b rocm-4.1.x https://github.com/ROCmSoftwarePlatform/hipCUB.git
     mkdir hipCUB/build
     cd hipCUB/build
     CXX=hipcc cmake -D BUILD_TEST=off ..
diff --git a/tools/singularity/ubuntu20.04_amd_rocm.def b/tools/singularity/ubuntu20.04_amd_rocm.def
index 28d57be341..4eee97ffec 100644
--- a/tools/singularity/ubuntu20.04_amd_rocm.def
+++ b/tools/singularity/ubuntu20.04_amd_rocm.def
@@ -2,7 +2,7 @@ BootStrap: docker
 From: ubuntu:20.04
 
 %environment
-    export PATH=/usr/lib/ccache:/usr/local/cuda-11.0/bin:${PATH}:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64
+    export PATH=/usr/lib/ccache:${PATH}:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64
 %post
     export DEBIAN_FRONTEND=noninteractive
     apt-get update
@@ -90,7 +90,7 @@ From: ubuntu:20.04
     ###########################################################################
 
     export PATH=$PATH:/opt/rocm/bin:/opt/rocm/profiler/bin:/opt/rocm/opencl/bin/x86_64
-    git clone -b rocm-3.7.x https://github.com/ROCmSoftwarePlatform/hipCUB.git
+    git clone -b rocm-4.1.x https://github.com/ROCmSoftwarePlatform/hipCUB.git
     mkdir hipCUB/build
     cd hipCUB/build
     CXX=hipcc cmake -D BUILD_TEST=off ..
diff --git a/unittest/CMakeLists.txt b/unittest/CMakeLists.txt
index c7f46a7f7b..4e27f4be45 100644
--- a/unittest/CMakeLists.txt
+++ b/unittest/CMakeLists.txt
@@ -1,5 +1,14 @@
 include(GTest)
 
+# check if we can run the compiled executable and whether it prints
+# the LAMMPS version header in the output for an empty input
+file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/in.empty "")
+add_test(NAME RunLammps
+         COMMAND $<TARGET_FILE:lmp> -log none -echo none -in in.empty
+         WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
+set_tests_properties(RunLammps PROPERTIES
+        PASS_REGULAR_EXPRESSION "^LAMMPS \\([0-9]+ [A-Za-z]+ 2[0-9][0-9][0-9]\\)")
+
 if(BUILD_MPI)
   function(add_mpi_test)
     set(MPI_TEST_NUM_PROCS 1)
diff --git a/unittest/c-library/CMakeLists.txt b/unittest/c-library/CMakeLists.txt
index 121c42f7fd..3c24cdcff4 100644
--- a/unittest/c-library/CMakeLists.txt
+++ b/unittest/c-library/CMakeLists.txt
@@ -11,6 +11,7 @@ add_executable(test_library_properties test_library_properties.cpp test_main.cpp
 target_link_libraries(test_library_properties PRIVATE lammps GTest::GTest GTest::GMock)
 target_compile_definitions(test_library_properties PRIVATE -DTEST_INPUT_FOLDER=${CMAKE_CURRENT_SOURCE_DIR})
 add_test(LibraryProperties test_library_properties)
+set_tests_properties(LibraryProperties PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
 
 set(TEST_CONFIG_DEFS "-DTEST_INPUT_FOLDER=${CMAKE_CURRENT_SOURCE_DIR};-DLAMMPS_${LAMMPS_SIZES}")
 set(PKG_COUNT 0)
diff --git a/unittest/c-library/test_library_commands.cpp b/unittest/c-library/test_library_commands.cpp
index d9c750975d..6c52232a8e 100644
--- a/unittest/c-library/test_library_commands.cpp
+++ b/unittest/c-library/test_library_commands.cpp
@@ -118,4 +118,24 @@ TEST_F(LibraryCommands, from_string)
     lammps_commands_string(lmp, cmds.c_str());
     if (!verbose) ::testing::internal::GetCapturedStdout();
     EXPECT_EQ(lammps_get_natoms(lmp), 2);
+
+    // repeat test with DOS/Windows style CR-LF line endings
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lammps_command(lmp, "clear");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    cmds.clear();
+    for (unsigned int i = 0; i < sizeof(demo_input) / sizeof(char *); ++i) {
+        cmds += demo_input[i];
+        cmds += "\r\n";
+    }
+    for (unsigned int i = 0; i < sizeof(cont_input) / sizeof(char *); ++i) {
+        cmds += cont_input[i];
+        cmds += "\r\n";
+    }
+    EXPECT_EQ(lammps_get_natoms(lmp), 0);
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lammps_commands_string(lmp, cmds.c_str());
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+    EXPECT_EQ(lammps_get_natoms(lmp), 2);
 };
diff --git a/unittest/c-library/test_library_config.cpp b/unittest/c-library/test_library_config.cpp
index f196f800da..e5eb044d31 100644
--- a/unittest/c-library/test_library_config.cpp
+++ b/unittest/c-library/test_library_config.cpp
@@ -74,7 +74,7 @@ TEST(LAMMPSConfig, package_name)
         EXPECT_EQ(lammps_config_package_name(numpkgs + 10, buf, 128), 0);
         EXPECT_THAT(buf, StrEq(""));
     } else {
-        EXPECT_EQ(lammps_config_package_name(0, buf, 128), 1);
+        EXPECT_EQ(lammps_config_package_name(0, buf, 128), 0);
         EXPECT_THAT(buf, StrEq(""));
     }
 };
@@ -200,7 +200,10 @@ TEST(LAMMPSConfig, exceptions)
 
 TEST(LAMMPSConfig, mpi_support)
 {
-    EXPECT_EQ(lammps_config_has_mpi_support(), LAMMPS_HAS_MPI);
+    if (LAMMPS_HAS_MPI)
+        EXPECT_GT(lammps_config_has_mpi_support(), 0);
+    else
+        EXPECT_EQ(lammps_config_has_mpi_support(), 0);
 };
 
 TEST(LAMMPSConfig, png_support)
diff --git a/unittest/c-library/test_library_mpi.cpp b/unittest/c-library/test_library_mpi.cpp
index 7502da767a..6fdec7b7e4 100644
--- a/unittest/c-library/test_library_mpi.cpp
+++ b/unittest/c-library/test_library_mpi.cpp
@@ -191,7 +191,7 @@ TEST(MPI, multi_partition)
     EXPECT_EQ(lammps_extract_setting(lmp, "world_rank"), 0);
 
     char *part_id = (char *)lammps_extract_variable(lmp, "partition", nullptr);
-    ASSERT_THAT(part_id, StrEq(std::to_string(me+1)));
+    ASSERT_THAT(part_id, StrEq(std::to_string(me + 1)));
 
     lammps_close(lmp);
 };
diff --git a/unittest/c-library/test_library_properties.cpp b/unittest/c-library/test_library_properties.cpp
index 71da22efaa..07e920bda7 100644
--- a/unittest/c-library/test_library_properties.cpp
+++ b/unittest/c-library/test_library_properties.cpp
@@ -65,7 +65,9 @@ TEST_F(LibraryProperties, memory_usage)
 #if defined(__linux__) || defined(_WIN32)
     EXPECT_GE(meminfo[1], 0.0);
 #endif
+#if !defined(__INTEL_LLVM_COMPILER)
     EXPECT_GT(meminfo[2], 0.0);
+#endif
 };
 
 TEST_F(LibraryProperties, get_mpi_comm)
@@ -158,7 +160,9 @@ TEST_F(LibraryProperties, box)
     boxlo[0] = -6.1;
     boxhi[1] = 7.3;
     xy       = 0.1;
+    if (!verbose) ::testing::internal::CaptureStdout();
     lammps_reset_box(lmp, boxlo, boxhi, xy, yz, xz);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
     lammps_extract_box(lmp, boxlo, boxhi, &xy, &yz, &xz, pflags, &boxflag);
     EXPECT_DOUBLE_EQ(boxlo[0], -6.1);
     EXPECT_DOUBLE_EQ(boxlo[1], -7.692866);
@@ -311,6 +315,121 @@ TEST_F(LibraryProperties, global)
     EXPECT_DOUBLE_EQ((*d_ptr), 0.1);
 };
 
+TEST_F(LibraryProperties, neighlist)
+{
+    if (!lammps_has_style(lmp, "pair", "sw")) GTEST_SKIP();
+    const char sysinit[] = "boundary f f f\n"
+                           "units real\n"
+                           "region box block -5 5 -5 5 -5 5\n"
+                           "create_box 2 box\n"
+                           "mass 1 1.0\n"
+                           "mass 2 1.0\n"
+                           "pair_style hybrid/overlay lj/cut 4.0 lj/cut 4.0 morse 4.0 sw\n"
+                           "pair_coeff * * sw Si.sw Si NULL\n"
+                           "pair_coeff 1 2 morse 0.2 2.0 2.0\n"
+                           "pair_coeff 2 2 lj/cut 1 0.1 2.0\n"
+                           "pair_coeff * * lj/cut 2 0.01 2.0\n"
+                           "compute dist all pair/local dist\n"
+                           "fix dist all ave/histo 1 1 1 0.0 3.0 4 c_dist mode vector\n"
+                           "thermo_style custom f_dist[*]";
+
+    const double pos[] = {0.0, 0.0, 0.0, -1.1, 0.0, 0.0, 1.0,  0.0, 0.0, 0.0, -1.1,
+                          0.0, 0.0, 1.0, 0.0,  0.0, 0.0, -1.1, 0.0, 0.0, 1.0};
+    const tagint ids[] = {1, 2, 3, 4, 5, 6, 7};
+    const int types[]  = {1, 1, 1, 1, 2, 2, 2};
+
+    const int numatoms = sizeof(ids) / sizeof(tagint);
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lammps_commands_string(lmp, sysinit);
+    lammps_create_atoms(lmp, numatoms, ids, types, pos, nullptr, nullptr, 0);
+    lammps_command(lmp, "run 0 post no");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    int nhisto =
+        *(double *)lammps_extract_fix(lmp, "dist", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, 0, 0);
+    int nskip = *(double *)lammps_extract_fix(lmp, "dist", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, 1, 0);
+    double minval =
+        *(double *)lammps_extract_fix(lmp, "dist", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, 2, 0);
+    double maxval =
+        *(double *)lammps_extract_fix(lmp, "dist", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, 3, 0);
+    // 21 pair distances counted, none skipped, smallest 1.0, largest 2.1
+    EXPECT_EQ(nhisto, 21);
+    EXPECT_EQ(nskip, 0);
+    EXPECT_DOUBLE_EQ(minval, 1.0);
+    EXPECT_DOUBLE_EQ(maxval, 2.1);
+
+    const int nlocal = lammps_extract_setting(lmp, "nlocal");
+    EXPECT_EQ(nlocal, numatoms);
+    EXPECT_NE(lammps_find_pair_neighlist(lmp, "sw", 1, 0, 0), -1);
+    EXPECT_NE(lammps_find_pair_neighlist(lmp, "morse", 1, 0, 0), -1);
+    EXPECT_NE(lammps_find_pair_neighlist(lmp, "lj/cut", 1, 1, 0), -1);
+    EXPECT_NE(lammps_find_pair_neighlist(lmp, "lj/cut", 1, 2, 0), -1);
+    EXPECT_EQ(lammps_find_pair_neighlist(lmp, "lj/cut", 1, 0, 0), -1);
+    EXPECT_EQ(lammps_find_pair_neighlist(lmp, "hybrid/overlay", 1, 0, 0), -1);
+    EXPECT_NE(lammps_find_compute_neighlist(lmp, "dist", 0), -1);
+    EXPECT_EQ(lammps_find_fix_neighlist(lmp, "dist", 0), -1);
+    EXPECT_EQ(lammps_find_compute_neighlist(lmp, "xxx", 0), -1);
+
+    // full neighbor list for 4 type 1 atoms
+    // all have 3 type 1 atom neighbors
+    int idx = lammps_find_pair_neighlist(lmp, "sw", 1, 0, 0);
+    int num = lammps_neighlist_num_elements(lmp, idx);
+    EXPECT_EQ(num, 4);
+    int iatom, inum, *neighbors;
+    for (int i = 0; i < num; ++i) {
+        lammps_neighlist_element_neighbors(lmp, idx, i, &iatom, &inum, &neighbors);
+        EXPECT_EQ(iatom, i);
+        EXPECT_EQ(inum, 3);
+        EXPECT_NE(neighbors, nullptr);
+    }
+
+    // half neighbor list for all pairs between type 1 and type 2
+    // 4 type 1 atoms with 3 type 2 neighbors and 3 type 2 atoms without neighbors
+    idx = lammps_find_pair_neighlist(lmp, "morse", 0, 0, 0);
+    num = lammps_neighlist_num_elements(lmp, idx);
+    EXPECT_EQ(num, nlocal);
+    for (int i = 0; i < num; ++i) {
+        lammps_neighlist_element_neighbors(lmp, idx, i, &iatom, &inum, &neighbors);
+        if (i < 4)
+            EXPECT_EQ(inum, 3);
+        else
+            EXPECT_EQ(inum, 0);
+        EXPECT_NE(neighbors, nullptr);
+    }
+
+    // half neighbor list between type 2 atoms only
+    // 3 pairs with 2, 1, 0 neighbors
+    idx = lammps_find_pair_neighlist(lmp, "lj/cut", 1, 1, 0);
+    num = lammps_neighlist_num_elements(lmp, idx);
+    EXPECT_EQ(num, 3);
+    for (int i = 0; i < num; ++i) {
+        lammps_neighlist_element_neighbors(lmp, idx, i, &iatom, &inum, &neighbors);
+        EXPECT_EQ(inum, 2 - i);
+        EXPECT_NE(neighbors, nullptr);
+    }
+
+    // half neighbor list between all pairs. same as simple lj/cut case
+    idx = lammps_find_pair_neighlist(lmp, "lj/cut", 1, 2, 0);
+    num = lammps_neighlist_num_elements(lmp, idx);
+    EXPECT_EQ(num, nlocal);
+    for (int i = 0; i < num; ++i) {
+        lammps_neighlist_element_neighbors(lmp, idx, i, &iatom, &inum, &neighbors);
+        EXPECT_EQ(inum, nlocal - 1 - i);
+        EXPECT_NE(neighbors, nullptr);
+    }
+
+    //  the compute has a half neighbor list
+    idx = lammps_find_compute_neighlist(lmp, "dist", 0);
+    num = lammps_neighlist_num_elements(lmp, idx);
+    EXPECT_EQ(num, nlocal);
+    for (int i = 0; i < num; ++i) {
+        lammps_neighlist_element_neighbors(lmp, idx, i, &iatom, &inum, &neighbors);
+        EXPECT_EQ(inum, nlocal - 1 - i);
+        EXPECT_NE(neighbors, nullptr);
+    }
+};
+
 class AtomProperties : public ::testing::Test {
 protected:
     void *lmp;
diff --git a/unittest/commands/CMakeLists.txt b/unittest/commands/CMakeLists.txt
index 7a804820cb..a970cdc838 100644
--- a/unittest/commands/CMakeLists.txt
+++ b/unittest/commands/CMakeLists.txt
@@ -1,5 +1,31 @@
 
+# build LAMMPS plugins, but not on Windows
+if(NOT ${CMAKE_SYSTEM_NAME} STREQUAL "Windows" AND PKG_PLUGIN)
+  ExternalProject_Add(plugins
+                      SOURCE_DIR      "${LAMMPS_DIR}/examples/plugins"
+                      BINARY_DIR      ${CMAKE_BINARY_DIR}/build-plugins
+                      INSTALL_DIR     ${CMAKE_BINARY_DIR}
+                      CMAKE_ARGS      ${CMAKE_REQUEST_PIC}
+                                      -DCMAKE_CXX_COMPILER=${CMAKE_CXX_COMPILER}
+                                      -DCMAKE_INSTALL_PREFIX=<INSTALL_DIR>
+                                      -DCMAKE_BUILD_TYPE=${CMAKE_BUILD_TYPE}
+                                      -DCMAKE_MAKE_PROGRAM=${CMAKE_MAKE_PROGRAM}
+                                      -DCMAKE_TOOLCHAIN_FILE=${CMAKE_TOOLCHAIN_FILE}
+                     BUILD_BYPRODUCTS <BINARY_DIR>/morse2plugin${CMAKE_SHARED_MODULE_SUFFIX}
+                                      <BINARY_DIR>/nve2plugin${CMAKE_SHARED_MODULE_SUFFIX}
+                                      <BINARY_DIR>/helloplugin${CMAKE_SHARED_MODULE_SUFFIX}
+                     INSTALL_COMMAND ${CMAKE_COMMAND} -E copy_if_different
+                                      <BINARY_DIR>/morse2plugin${CMAKE_SHARED_MODULE_SUFFIX}
+                                      <BINARY_DIR>/nve2plugin${CMAKE_SHARED_MODULE_SUFFIX}
+                                      <BINARY_DIR>/helloplugin${CMAKE_SHARED_MODULE_SUFFIX}
+                                      ${CMAKE_CURRENT_BINARY_DIR}
+                     TEST_COMMAND    "")
+endif()
+
 add_executable(test_simple_commands test_simple_commands.cpp)
+if(PKG_PLUGIN)
+  add_dependencies(test_simple_commands plugins)
+endif()
 target_link_libraries(test_simple_commands PRIVATE lammps GTest::GMock GTest::GTest)
 add_test(NAME SimpleCommands COMMAND test_simple_commands WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
 
@@ -7,6 +33,14 @@ add_executable(test_lattice_region test_lattice_region.cpp)
 target_link_libraries(test_lattice_region PRIVATE lammps GTest::GMock GTest::GTest)
 add_test(NAME LatticeRegion COMMAND test_lattice_region WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
 
+add_executable(test_groups test_groups.cpp)
+target_link_libraries(test_groups PRIVATE lammps GTest::GMock GTest::GTest)
+add_test(NAME Groups COMMAND test_groups WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
+
+add_executable(test_variables test_variables.cpp)
+target_link_libraries(test_variables PRIVATE lammps GTest::GMock GTest::GTest)
+add_test(NAME Variables COMMAND test_variables WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
+
 add_executable(test_kim_commands test_kim_commands.cpp)
 if(KIM_EXTRA_UNITTESTS)
   if(CURL_FOUND)
diff --git a/unittest/commands/test_groups.cpp b/unittest/commands/test_groups.cpp
new file mode 100644
index 0000000000..181f000a7c
--- /dev/null
+++ b/unittest/commands/test_groups.cpp
@@ -0,0 +1,338 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://lammps.sandia.gov/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "lammps.h"
+
+#include "atom.h"
+#include "domain.h"
+#include "group.h"
+#include "info.h"
+#include "input.h"
+#include "region.h"
+
+#include "gmock/gmock.h"
+#include "gtest/gtest.h"
+#include "../testing/core.h"
+
+#include <cstring>
+#include <vector>
+
+// whether to print verbose output (i.e. not capturing LAMMPS screen output).
+bool verbose = false;
+
+using LAMMPS_NS::utils::split_words;
+
+namespace LAMMPS_NS {
+using ::testing::ExitedWithCode;
+using ::testing::MatchesRegex;
+using ::testing::StrEq;
+
+class GroupTest : public LAMMPSTest {
+protected:
+    Group *group;
+    Domain *domain;
+
+    void SetUp() override
+    {
+        testbinary = "GroupTest";
+        LAMMPSTest::SetUp();
+        group  = lmp->group;
+        domain = lmp->domain;
+    }
+
+    void atomic_system()
+    {
+        BEGIN_HIDE_OUTPUT();
+        command("units real");
+        command("lattice sc 1.0 origin 0.125 0.125 0.125");
+        command("region box block -2 2 -2 2 -2 2");
+        command("create_box 8 box");
+        command("create_atoms 1 box");
+        command("mass * 1.0");
+        command("region left block -2.0 -1.0 INF INF INF INF");
+        command("region right block 0.5  2.0 INF INF INF INF");
+        command("region top block INF INF -2.0 -1.0 INF INF");
+        command("set region left type 2");
+        command("set region right type 3");
+        END_HIDE_OUTPUT();
+    }
+
+    void molecular_system()
+    {
+        BEGIN_HIDE_OUTPUT();
+        command("fix props all property/atom mol rmass q");
+        END_HIDE_OUTPUT();
+
+        atomic_system();
+    
+        BEGIN_HIDE_OUTPUT();
+        command("variable molid atom floor(id/4)+1");
+        command("variable charge atom 2.0*sin(PI/32*id)");
+        command("set atom * mol v_molid");
+        command("set atom * charge v_charge");
+        command("set type 1 mass 0.5");
+        command("set type 2*4 mass 2.0");
+        END_HIDE_OUTPUT();
+    }
+};
+
+TEST_F(GroupTest, NoBox)
+{
+    ASSERT_EQ(group->ngroup, 1);
+    TEST_FAILURE(".*ERROR: Group command before simulation box.*", command("group none empty"););
+}
+
+TEST_F(GroupTest, EmptyDelete)
+{
+    atomic_system();
+
+    BEGIN_HIDE_OUTPUT();
+    command("group new1 empty");
+    command("group new2 empty");
+    command("group new2 empty");
+    command("group new3 empty");
+    command("group new4 empty");
+    command("group new5 empty");
+    command("group new6 empty");
+    command("fix 1 new2 nve");
+    command("compute 1 new3 ke");
+    command("dump 1 new4 atom 50 dump.melt");
+    command("atom_modify first new5");
+    END_HIDE_OUTPUT();
+    ASSERT_EQ(group->ngroup, 7);
+    TEST_FAILURE(".*ERROR: Illegal group command.*", command("group new3 xxx"););
+    TEST_FAILURE(".*ERROR: Illegal group command.*", command("group new3 empty xxx"););
+    TEST_FAILURE(".*ERROR: Group command requires atom attribute molecule.*",
+                 command("group new2 include molecule"););
+
+    BEGIN_HIDE_OUTPUT();
+    group->assign("new1 delete");
+    END_HIDE_OUTPUT();
+    ASSERT_EQ(group->ngroup, 6);
+
+    TEST_FAILURE(".*ERROR: Illegal group command.*", command("group new2 delete xxx"););
+    TEST_FAILURE(".*ERROR: Cannot delete group all.*", command("group all delete"););
+    TEST_FAILURE(".*ERROR: Could not find group delete.*", command("group new0 delete"););
+    TEST_FAILURE(".*ERROR: Cannot delete group currently used by a fix.*",
+                 command("group new2 delete"););
+    TEST_FAILURE(".*ERROR: Cannot delete group currently used by a compute.*",
+                 command("group new3 delete"););
+    TEST_FAILURE(".*ERROR: Cannot delete group currently used by a dump.*",
+                 command("group new4 delete"););
+    TEST_FAILURE(".*ERROR: Cannot delete group currently used by atom_modify.*",
+                 command("group new5 delete"););
+}
+
+TEST_F(GroupTest, RegionClear)
+{
+    atomic_system();
+
+    BEGIN_HIDE_OUTPUT();
+    command("group one region left");
+    command("group two region right");
+    command("group three empty");
+    command("group four region left");
+    command("group four region right");
+    END_HIDE_OUTPUT();
+    ASSERT_EQ(group->count(group->find("one")), 16);
+    ASSERT_EQ(group->count(group->find("two")), 16);
+    ASSERT_EQ(group->count(group->find("three")), 0);
+    ASSERT_EQ(group->count(group->find("four")), 32);
+    ASSERT_EQ(group->count(group->find("all")), lmp->atom->natoms);
+    ASSERT_EQ(group->count_all(), lmp->atom->natoms);
+
+    TEST_FAILURE(".*ERROR: Illegal group command.*", command("group three region left xxx"););
+    TEST_FAILURE(".*ERROR: Group region ID does not exist.*", command("group four region dummy"););
+
+    BEGIN_HIDE_OUTPUT();
+    command("group one clear");
+    command("group two clear");
+    command("group three clear");
+    command("group four clear");
+    END_HIDE_OUTPUT();
+    ASSERT_EQ(group->count(group->find("one")), 0);
+    ASSERT_EQ(group->count(group->find("two")), 0);
+    ASSERT_EQ(group->count(group->find("three")), 0);
+    ASSERT_EQ(group->count(group->find("four")), 0);
+
+    BEGIN_HIDE_OUTPUT();
+    command("delete_atoms region box");
+    END_HIDE_OUTPUT();
+    ASSERT_EQ(group->count(group->find("all")), 0);
+}
+
+TEST_F(GroupTest, SelectRestart)
+{
+    atomic_system();
+
+    int *flags = new int[lmp->atom->natoms];
+    for (int i = 0; i < lmp->atom->natoms; ++i)
+        flags[i] = i & 1;
+
+    BEGIN_HIDE_OUTPUT();
+    command("group one region left");
+    command("group two region right");
+    group->create("half", flags);
+    group->find_or_create("three");
+    group->find_or_create("one");
+    command("group four union one two");
+    command("group five subtract all half four");
+    command("group top region top");
+    command("group six intersect half top");
+    END_HIDE_OUTPUT();
+    ASSERT_EQ(group->count(group->find("one")), 16);
+    ASSERT_EQ(group->count(group->find("two")), 16);
+    ASSERT_EQ(group->count(group->find("three")), 0);
+    ASSERT_EQ(group->count(group->find("half")), 32);
+    ASSERT_EQ(group->count(group->find("four")), 32);
+    ASSERT_EQ(group->count(group->find("five")), 16);
+    ASSERT_EQ(group->count(group->find("six")), 8);
+    ASSERT_EQ(group->count(group->find("half"), domain->find_region("top")), 8);
+    ASSERT_DOUBLE_EQ(group->mass(group->find("half"), domain->find_region("top")), 8.0);
+
+    BEGIN_HIDE_OUTPUT();
+    command("write_restart group.restart");
+    command("clear");
+    command("read_restart group.restart");
+    unlink("group.restart");
+    END_HIDE_OUTPUT();
+    group = lmp->group;
+    ASSERT_EQ(group->count(group->find("one")), 16);
+    ASSERT_EQ(group->count(group->find("two")), 16);
+    ASSERT_EQ(group->count(group->find("three")), 0);
+    ASSERT_EQ(group->count(group->find("half")), 32);
+    ASSERT_EQ(group->count(group->find("four")), 32);
+    ASSERT_EQ(group->count(group->find("five")), 16);
+    ASSERT_DOUBLE_EQ(group->mass(group->find("six")), 8.0);
+
+    BEGIN_HIDE_OUTPUT();
+    command("group four clear");
+    command("group five clear");
+    command("group six clear");
+    END_HIDE_OUTPUT();
+
+    TEST_FAILURE(".*ERROR: Group ID does not exist.*", command("group four union one two xxx"););
+    TEST_FAILURE(".*ERROR: Group ID does not exist.*",
+                 command("group five subtract all half xxx"););
+    TEST_FAILURE(".*ERROR: Group ID does not exist.*",
+                 command("group five intersect half top xxx"););
+}
+
+TEST_F(GroupTest, Molecular)
+{
+    molecular_system();
+
+    BEGIN_HIDE_OUTPUT();
+    command("group one region left");
+    command("group two region right");
+    command("group half id 1:1000:2");
+    command("group top region top");
+    command("group three intersect half top");
+    command("group three include molecule");
+    END_HIDE_OUTPUT();
+    ASSERT_EQ(group->count(group->find("one")), 16);
+    ASSERT_EQ(group->count(group->find("two")), 16);
+    ASSERT_EQ(group->count(group->find("three")), 15);
+    ASSERT_DOUBLE_EQ(group->mass(group->find("half")), 40);
+    ASSERT_DOUBLE_EQ(group->mass(group->find("half"), domain->find_region("top")), 10);
+    ASSERT_DOUBLE_EQ(group->charge(group->find("top")), 0);
+    ASSERT_DOUBLE_EQ(group->charge(group->find("right"), domain->find_region("top")), 0);
+
+    TEST_FAILURE(".*ERROR: Illegal group command.*", command("group three include xxx"););
+}
+
+TEST_F(GroupTest, Dynamic)
+{
+    atomic_system();
+
+    BEGIN_HIDE_OUTPUT();
+    command("variable step atom id<=step");
+    command("group half id 1:1000:2");
+    command("group grow dynamic half var step every 1");
+    END_HIDE_OUTPUT();
+    ASSERT_EQ(group->count(group->find("grow")), 0);
+
+    BEGIN_HIDE_OUTPUT();
+    command("run 10 post no");
+    END_HIDE_OUTPUT();
+    ASSERT_EQ(group->count(group->find("grow")), 5);
+
+    BEGIN_HIDE_OUTPUT();
+    command("group grow dynamic half var step every 1");
+    command("run 10 post no");
+    END_HIDE_OUTPUT();
+    ASSERT_EQ(group->count(group->find("grow")), 10);
+
+    BEGIN_HIDE_OUTPUT();
+    command("group grow static");
+    command("run 10 post no");
+    command("group part variable step");
+    END_HIDE_OUTPUT();
+    ASSERT_EQ(group->count(group->find("grow")), 10);
+    ASSERT_EQ(group->count(group->find("part")), 30);
+
+    BEGIN_HIDE_OUTPUT();
+    command("group grow dynamic half var step every 1");
+    command("run 10 post no");
+    END_HIDE_OUTPUT();
+    ASSERT_EQ(group->count(group->find("grow")), 20);
+    TEST_FAILURE(".*ERROR: Cannot subtract groups using a dynamic group.*",
+                 command("group chunk subtract half grow"););
+    TEST_FAILURE(".*ERROR: Cannot union groups using a dynamic group.*",
+                 command("group chunk union half grow"););
+    TEST_FAILURE(".*ERROR: Cannot intersect groups using a dynamic group.*",
+                 command("group chunk intersect half grow"););
+
+    BEGIN_HIDE_OUTPUT();
+    command("group grow delete");
+    command("variable ramp equal step");
+    END_HIDE_OUTPUT();
+    ASSERT_EQ(group->ngroup, 4);
+
+    TEST_FAILURE(".*ERROR: Group dynamic cannot reference itself.*",
+                 command("group half dynamic half region top"););
+    TEST_FAILURE(".*ERROR: Group dynamic parent group does not exist.*",
+                 command("group half dynamic dummy region top"););
+
+    TEST_FAILURE(".*ERROR: Variable for group is invalid style.*",
+                 command("group ramp variable ramp"););
+    TEST_FAILURE(".*ERROR: Variable name for group does not exist.*",
+                 command("group ramp variable grow"););
+}
+} // namespace LAMMPS_NS
+
+int main(int argc, char **argv)
+{
+    MPI_Init(&argc, &argv);
+    ::testing::InitGoogleMock(&argc, argv);
+
+    if (Info::get_mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
+        std::cout << "Warning: using OpenMPI without exceptions. "
+                     "Death tests will be skipped\n";
+
+    // handle arguments passed via environment variable
+    if (const char *var = getenv("TEST_ARGS")) {
+        std::vector<std::string> env = split_words(var);
+        for (auto arg : env) {
+            if (arg == "-v") {
+                verbose = true;
+            }
+        }
+    }
+
+    if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true;
+
+    int rv = RUN_ALL_TESTS();
+    MPI_Finalize();
+    return rv;
+}
diff --git a/unittest/commands/test_kim_commands.cpp b/unittest/commands/test_kim_commands.cpp
index 275a9eae3a..83e1e5b2d2 100644
--- a/unittest/commands/test_kim_commands.cpp
+++ b/unittest/commands/test_kim_commands.cpp
@@ -22,6 +22,7 @@
 #include "variable.h"
 #include "gmock/gmock.h"
 #include "gtest/gtest.h"
+#include "../testing/core.h"
 
 #include <cstdlib>
 #include <mpi.h>
@@ -29,82 +30,61 @@
 // whether to print verbose output (i.e. not capturing LAMMPS screen output).
 bool verbose = false;
 
-#if defined(OMPI_MAJOR_VERSION)
-const bool have_openmpi = true;
-#else
-const bool have_openmpi = false;
-#endif
-
 using LAMMPS_NS::utils::split_words;
 
 namespace LAMMPS_NS {
-using ::testing::ExitedWithCode;
 using ::testing::MatchesRegex;
 using ::testing::StrEq;
 
-#define TEST_FAILURE(errmsg, ...)                                 \
-    if (Info::has_exceptions()) {                                 \
-        ::testing::internal::CaptureStdout();                     \
-        ASSERT_ANY_THROW({__VA_ARGS__});                          \
-        auto mesg = ::testing::internal::GetCapturedStdout();     \
-        ASSERT_THAT(mesg, MatchesRegex(errmsg));                  \
-    } else {                                                      \
-        if (!have_openmpi) {                                      \
-            ::testing::internal::CaptureStdout();                 \
-            ASSERT_DEATH({__VA_ARGS__}, "");                      \
-            auto mesg = ::testing::internal::GetCapturedStdout(); \
-            ASSERT_THAT(mesg, MatchesRegex(errmsg));              \
-        }                                                         \
-    }
 
-class KimCommandsTest : public ::testing::Test {
+class KimCommandsTest : public LAMMPSTest {
 protected:
-    LAMMPS *lmp;
+    Variable *variable;
 
     void SetUp() override
     {
-        const char *args[] = {"KimCommandsTest", "-log", "none", "-echo", "screen", "-nocite"};
-        char **argv        = (char **)args;
-        int argc           = sizeof(args) / sizeof(char *);
-        if (!verbose) ::testing::internal::CaptureStdout();
-        lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
-        if (!verbose) ::testing::internal::GetCapturedStdout();
-    }
-
-    void TearDown() override
-    {
-        if (!verbose) ::testing::internal::CaptureStdout();
-        delete lmp;
-        if (!verbose) ::testing::internal::GetCapturedStdout();
+        testbinary = "KimCommandsTest";
+        LAMMPSTest::SetUp();
+        variable = lmp->input->variable;
     }
 };
 
+TEST_F(KimCommandsTest, kim)
+{
+    if (!LAMMPS::is_installed_pkg("KIM")) GTEST_SKIP();
+
+    TEST_FAILURE(".*ERROR: Illegal kim command.*", command("kim"););
+    TEST_FAILURE(".*ERROR: Unknown kim subcommand.*", command("kim unknown"););
+    TEST_FAILURE(".*kim_init.*has been renamed to.*", command("kim_init"););
+    TEST_FAILURE(".*kim_interactions.*has been renamed to.*", command("kim_interactions"););
+    TEST_FAILURE(".*kim_param.*has been renamed to.*", command("kim_param"););
+    TEST_FAILURE(".*kim_property.*has been renamed to.*", command("kim_property"););
+    TEST_FAILURE(".*kim_query.*has been renamed to.*", command("kim_query"););
+}
+
 TEST_F(KimCommandsTest, kim_init)
 {
     if (!LAMMPS::is_installed_pkg("KIM")) GTEST_SKIP();
 
-    TEST_FAILURE(".*ERROR: Illegal kim_init command.*", 
-                 lmp->input->one("kim_init"););
-    TEST_FAILURE(".*ERROR: Illegal kim_init command.*",
-                 lmp->input->one("kim_init LennardJones_Ar real si"););
+    TEST_FAILURE(".*ERROR: Illegal 'kim init' command.*", command("kim init"););
+    TEST_FAILURE(".*ERROR: Illegal 'kim init' command.*",
+                 command("kim init LennardJones_Ar real si"););
     TEST_FAILURE(".*ERROR: LAMMPS unit_style lj not supported by KIM models.*",
-                 lmp->input->one("kim_init LennardJones_Ar lj"););
+                 command("kim init LennardJones_Ar lj"););
     TEST_FAILURE(".*ERROR: LAMMPS unit_style micro not supported by KIM models.*",
-                 lmp->input->one("kim_init LennardJones_Ar micro"););
+                 command("kim init LennardJones_Ar micro"););
     TEST_FAILURE(".*ERROR: LAMMPS unit_style nano not supported by KIM models.*",
-                 lmp->input->one("kim_init LennardJones_Ar nano"););
-    TEST_FAILURE(".*ERROR: Unknown unit_style.*",
-                 lmp->input->one("kim_init LennardJones_Ar new_style"););
-    TEST_FAILURE(".*ERROR: KIM Model name not found.*",
-                 lmp->input->one("kim_init Unknown_Model real"););
+                 command("kim init LennardJones_Ar nano"););
+    TEST_FAILURE(".*ERROR: Unknown unit_style.*", command("kim init LennardJones_Ar new_style"););
+    TEST_FAILURE(".*ERROR: KIM Model name not found.*", command("kim init Unknown_Model real"););
     TEST_FAILURE(".*ERROR: Incompatible units for KIM Simulator Model, required units = metal.*",
-                 lmp->input->one("kim_init Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu real"););
+                 command("kim init Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu real"););
     // TEST_FAILURE(".*ERROR: KIM Model does not support the requested unit system.*",
-    //              lmp->input->one("kim_init ex_model_Ar_P_Morse real"););
+    //              command("kim init ex_model_Ar_P_Morse real"););
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("kim_init LennardJones_Ar real");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("kim init LennardJones_Ar real");
+    END_HIDE_OUTPUT();
 
     int ifix = lmp->modify->find_fix("KIM_MODEL_STORE");
     ASSERT_GE(ifix, 0);
@@ -114,219 +94,311 @@ TEST_F(KimCommandsTest, kim_interactions)
 {
     if (!LAMMPS::is_installed_pkg("KIM")) GTEST_SKIP();
 
-    TEST_FAILURE(".*ERROR: Illegal kim_interactions command.*",
-                 lmp->input->one("kim_interactions"););
+    TEST_FAILURE(".*ERROR: Illegal 'kim interactions' command.*", command("kim interactions"););
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("kim_init LennardJones_Ar real");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("kim init LennardJones_Ar real");
+    END_HIDE_OUTPUT();
 
-    TEST_FAILURE(".*ERROR: Must use 'kim_interactions' command "
+    TEST_FAILURE(".*ERROR: Must use 'kim interactions' command "
                  "after simulation box is defined.*",
-                 lmp->input->one("kim_interactions Ar"););
+                 command("kim interactions Ar"););
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("kim_init LennardJones_Ar real");
-    lmp->input->one("lattice fcc 4.4300");
-    lmp->input->one("region box block 0 10 0 10 0 10");
-    lmp->input->one("create_box 1 box");
-    lmp->input->one("create_atoms 1 box");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("kim init LennardJones_Ar real");
+    command("lattice fcc 4.4300");
+    command("region box block 0 10 0 10 0 10");
+    command("create_box 1 box");
+    command("create_atoms 1 box");
+    END_HIDE_OUTPUT();
 
-    TEST_FAILURE(".*ERROR: Illegal kim_interactions command.*",
-                 lmp->input->one("kim_interactions Ar Ar"););
+    TEST_FAILURE(".*ERROR: Illegal 'kim interactions' command.*",
+                 command("kim interactions Ar Ar"););
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("clear");
-    lmp->input->one("lattice fcc 4.4300");
-    lmp->input->one("region box block 0 20 0 20 0 20");
-    lmp->input->one("create_box 4 box");
-    lmp->input->one("create_atoms 4 box");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("clear");
+    command("lattice fcc 4.4300");
+    command("region box block 0 20 0 20 0 20");
+    command("create_box 4 box");
+    command("create_atoms 4 box");
+    END_HIDE_OUTPUT();
 
-    TEST_FAILURE(".*ERROR: Illegal kim_interactions command.*",
-                 lmp->input->one("kim_interactions Ar Ar"););
+    TEST_FAILURE(".*ERROR: Illegal 'kim interactions' command.*",
+                 command("kim interactions Ar Ar"););
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("clear");
-    lmp->input->one("lattice fcc 4.4300");
-    lmp->input->one("region box block 0 10 0 10 0 10");
-    lmp->input->one("create_box 1 box");
-    lmp->input->one("create_atoms 1 box");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("clear");
+    command("lattice fcc 4.4300");
+    command("region box block 0 10 0 10 0 10");
+    command("create_box 1 box");
+    command("create_atoms 1 box");
+    END_HIDE_OUTPUT();
 
-    TEST_FAILURE(".*ERROR: Must use 'kim_init' before 'kim_interactions'.*",
-                 lmp->input->one("kim_interactions Ar"););
+    TEST_FAILURE(".*ERROR: Must use 'kim init' before 'kim interactions'.*",
+                 command("kim interactions Ar"););
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("clear");
-    lmp->input->one("kim_init LennardJones_Ar real");
-    lmp->input->one("lattice fcc 4.4300");
-    lmp->input->one("region box block 0 10 0 10 0 10");
-    lmp->input->one("create_box 1 box");
-    lmp->input->one("create_atoms 1 box");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("clear");
+    command("kim init LennardJones_Ar real");
+    command("lattice fcc 4.4300");
+    command("region box block 0 10 0 10 0 10");
+    command("create_box 1 box");
+    command("create_atoms 1 box");
+    END_HIDE_OUTPUT();
 
     TEST_FAILURE(".*ERROR: fixed_types cannot be used with a KIM Portable Model.*",
-                 lmp->input->one("kim_interactions fixed_types"););
+                 command("kim interactions fixed_types"););
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("clear");
-    lmp->input->one("units real");
-    lmp->input->one("pair_style kim LennardJones_Ar");
-    lmp->input->one("region box block 0 1 0 1 0 1");
-    lmp->input->one("create_box 4 box");
-    lmp->input->one("pair_coeff * * Ar Ar Ar Ar");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("clear");
+    command("units real");
+    command("pair_style kim LennardJones_Ar");
+    command("region box block 0 1 0 1 0 1");
+    command("create_box 4 box");
+    command("pair_coeff * * Ar Ar Ar Ar");
+    END_HIDE_OUTPUT();
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("clear");
-    lmp->input->one("kim_init Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu metal");
-    lmp->input->one("lattice fcc 4.920");
-    lmp->input->one("region box block 0 10 0 10 0 10");
-    lmp->input->one("create_box 1 box");
-    lmp->input->one("create_atoms 1 box");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("clear");
+    command("kim init Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu metal");
+    command("lattice fcc 4.920");
+    command("region box block 0 10 0 10 0 10");
+    command("create_box 1 box");
+    command("create_atoms 1 box");
+    END_HIDE_OUTPUT();
 
     TEST_FAILURE(".*ERROR: Species 'Ar' is not supported by this KIM Simulator Model.*",
-                 lmp->input->one("kim_interactions Ar"););
+                 command("kim interactions Ar"););
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("clear");
-    lmp->input->one("kim_init Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu metal");
-    lmp->input->one("lattice fcc 4.08");
-    lmp->input->one("region box block 0 10 0 10 0 10");
-    lmp->input->one("create_box 1 box");
-    lmp->input->one("create_atoms 1 box");
-    lmp->input->one("kim_interactions Au");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("clear");
+    command("kim init Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu metal");
+    command("lattice fcc 4.08");
+    command("region box block 0 10 0 10 0 10");
+    command("create_box 1 box");
+    command("create_atoms 1 box");
+    command("kim interactions Au");
+    END_HIDE_OUTPUT();
 
     // ASSERT_EQ(lmp->output->var_kim_periodic, 1);
     // TEST_FAILURE(".*ERROR: Incompatible units for KIM Simulator Model.*",
-    //              lmp->input->one("kim_interactions Au"););
+    //              command("kim interactions Au"););
 
-
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("clear");
-    lmp->input->one("kim_init LennardJones_Ar real");
-    lmp->input->one("lattice fcc 4.4300");
-    lmp->input->one("region box block 0 10 0 10 0 10");
-    lmp->input->one("create_box 1 box");
-    lmp->input->one("create_atoms 1 box");
-    lmp->input->one("kim_interactions Ar");
-    lmp->input->one("mass 1 39.95");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("clear");
+    command("kim init LennardJones_Ar real");
+    command("lattice fcc 4.4300");
+    command("region box block 0 10 0 10 0 10");
+    command("create_box 1 box");
+    command("create_atoms 1 box");
+    command("kim interactions Ar");
+    command("mass 1 39.95");
+    END_HIDE_OUTPUT();
 
     int ifix = lmp->modify->find_fix("KIM_MODEL_STORE");
     ASSERT_GE(ifix, 0);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("clear");
-    lmp->input->one("kim_init LennardJones_Ar real");
-    lmp->input->one("lattice fcc 4.4300");
-    lmp->input->one("region box block 0 10 0 10 0 10");
-    lmp->input->one("create_box 1 box");
-    lmp->input->one("create_atoms 1 box");
-    lmp->input->one("kim_interactions Ar");
-    lmp->input->one("mass 1 39.95");
-    lmp->input->one("run 1");
-    lmp->input->one("kim_interactions Ar");
-    lmp->input->one("run 1");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("clear");
+    command("kim init LennardJones_Ar real");
+    command("lattice fcc 4.4300");
+    command("region box block 0 10 0 10 0 10");
+    command("create_box 1 box");
+    command("create_atoms 1 box");
+    command("kim interactions Ar");
+    command("mass 1 39.95");
+    command("run 1");
+    command("kim interactions Ar");
+    command("run 1");
+    END_HIDE_OUTPUT();
 }
 
 TEST_F(KimCommandsTest, kim_param)
 {
     if (!LAMMPS::is_installed_pkg("KIM")) GTEST_SKIP();
 
-    TEST_FAILURE(".*ERROR: Illegal kim_param command.*", lmp->input->one("kim_param"););
-    TEST_FAILURE(".*ERROR: Incorrect arguments in kim_param command.\n"
-                 "'kim_param get/set' is mandatory.*",
-                 lmp->input->one("kim_param unknown shift 1 shift"););
-    TEST_FAILURE(".*ERROR: Must use 'kim_init' before 'kim_param'.*",
-                 lmp->input->one("kim_param get shift 1 shift"););
+    TEST_FAILURE(".*ERROR: Illegal 'kim param' command.*", command("kim param"););
+    TEST_FAILURE(".*ERROR: Incorrect arguments in 'kim param' command.\n"
+                 "'kim param get/set' is mandatory.*",
+                 command("kim param unknown shift 1 shift"););
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("clear");
-    lmp->input->one("kim_init Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu metal");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("clear");
+    command("kim init Sim_LAMMPS_LJcut_AkersonElliott_Alchemy_PbAu metal");
+    END_HIDE_OUTPUT();
 
-    TEST_FAILURE(".*ERROR: kim_param can only be used with a KIM Portable Model.*",
-                 lmp->input->one("kim_param get shift 1 shift"););
+    TEST_FAILURE(".*ERROR: 'kim param' can only be used with a KIM Portable Model.*",
+                 command("kim param get shift 1 shift"););
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("clear");
-    lmp->input->one("kim_init LennardJones612_UniversalShifted__MO_959249795837_003 real");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("clear");
+    command("kim init LennardJones612_UniversalShifted__MO_959249795837_003 real");
+    END_HIDE_OUTPUT();
+
+    TEST_FAILURE(".*ERROR: Illegal 'kim param get' command.\nTo get the new "
+                 "parameter values, pair style must be assigned.\nMust use 'kim"
+                 " interactions' or 'pair_style kim' before 'kim param get'.*",
+                 command("kim param get shift 1 shift"););
+
+    TEST_FAILURE(".*ERROR: Illegal 'kim param set' command.\nTo set the new "
+                 "parameter values, pair style must be assigned.\nMust use 'kim"
+                 " interactions' or 'pair_style kim' before 'kim param set'.*",
+                 command("kim param set shift 1 2"););
+
+    BEGIN_HIDE_OUTPUT();
+    command("clear");
+    command("kim init LennardJones612_UniversalShifted__MO_959249795837_003 real");
+    command("lattice fcc 4.4300");
+    command("region box block 0 10 0 10 0 10");
+    command("create_box 1 box");
+    command("create_atoms 1 box");
+    command("kim interactions Ar");
+    command("mass 1 39.95");
+    END_HIDE_OUTPUT();
 
     TEST_FAILURE(".*ERROR: Illegal index '0' for "
                  "'shift' parameter with the extent of '1'.*",
-                 lmp->input->one("kim_param get shift 0 shift"););
+                 command("kim param get shift 0 shift"););
     TEST_FAILURE(".*ERROR: Illegal index '2' for "
                  "'shift' parameter with the extent of '1'.*",
-                 lmp->input->one("kim_param get shift 2 shift"););
+                 command("kim param get shift 2 shift"););
     TEST_FAILURE(".*ERROR: Illegal index_range.\nExpected integer "
                  "parameter\\(s\\) instead of '1.' in index_range.*",
-                 lmp->input->one("kim_param get shift 1. shift"););
+                 command("kim param get shift 1. shift"););
     TEST_FAILURE(".*ERROR: Illegal index_range '1-2' for 'shift' "
                  "parameter with the extent of '1'.*",
-                 lmp->input->one("kim_param get shift 1:2 shift"););
+                 command("kim param get shift 1:2 shift"););
     TEST_FAILURE(".*ERROR: Illegal index_range.\nExpected integer "
                  "parameter\\(s\\) instead of '1-2' in index_range.*",
-                 lmp->input->one("kim_param get shift 1-2 shift"););
-    TEST_FAILURE(".*ERROR: Wrong number of arguments in 'kim_param "
+                 command("kim param get shift 1-2 shift"););
+    TEST_FAILURE(".*ERROR: Wrong number of arguments in 'kim param "
                  "get' command.\nThe LAMMPS '3' variable names or "
                  "'s1 split' is mandatory.*",
-                 lmp->input->one("kim_param get sigmas 1:3 s1 s2"););
-    TEST_FAILURE(".*ERROR: Wrong argument in kim_param get command.\nThis "
+                 command("kim param get sigmas 1:3 s1 s2"););
+    TEST_FAILURE(".*ERROR: Wrong argument in 'kim param get' command.\nThis "
                  "Model does not have the requested 'unknown' parameter.*",
-                 lmp->input->one("kim_param get unknown 1 unknown"););
-    TEST_FAILURE(".*ERROR: Wrong 'kim_param set' command.\n"
-                 "To set the new parameter values, pair style must "
-                 "be assigned.\nMust use 'kim_interactions' or"
-                 "'pair_style kim' before 'kim_param set'.*",
-                 lmp->input->one("kim_param set shift 1 2"););
+                 command("kim param get unknown 1 unknown"););
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("kim_param get shift 1 shift");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("kim param get shift 1 shift");
+    END_HIDE_OUTPUT();
 
-    ASSERT_FALSE(lmp->input->variable->find("shift") == -1);
-    ASSERT_TRUE(std::string(lmp->input->variable->retrieve("shift")) == std::string("1"));
-
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("clear");
-    lmp->input->one("kim_init LennardJones612_UniversalShifted__MO_959249795837_003 real");
-    lmp->input->one("lattice fcc 4.4300");
-    lmp->input->one("region box block 0 10 0 10 0 10");
-    lmp->input->one("create_box 1 box");
-    lmp->input->one("create_atoms 1 box");
-    lmp->input->one("kim_interactions Ar");
-    lmp->input->one("mass 1 39.95");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    ASSERT_FALSE(variable->find("shift") == -1);
+    ASSERT_THAT(variable->retrieve("shift"), StrEq("1"));
 
     TEST_FAILURE(".*ERROR: Illegal index '2' for "
                  "'shift' parameter with the extent of '1'.*",
-                 lmp->input->one("kim_param set shift 2 2"););
+                 command("kim param set shift 2 2"););
     TEST_FAILURE(".*ERROR: Illegal index_range.\nExpected integer "
                  "parameter\\(s\\) instead of '1.' in index_range.*",
-                 lmp->input->one("kim_param set shift 1. shift"););
+                 command("kim param set shift 1. shift"););
     TEST_FAILURE(".*ERROR: Illegal index_range '1-2' for "
                  "'shift' parameter with the extent of '1'.*",
-                 lmp->input->one("kim_param set shift 1:2 2"););
+                 command("kim param set shift 1:2 2"););
     TEST_FAILURE(".*ERROR: Wrong number of variable values for pair coefficients.*",
-                 lmp->input->one("kim_param set sigmas 1:3 0.5523570 0.4989030"););
+                 command("kim param set sigmas 1:3 0.5523570 0.4989030"););
     TEST_FAILURE(".*ERROR: Wrong argument for pair coefficients.\nThis "
                  "Model does not have the requested '0.4989030' parameter.*",
-                 lmp->input->one("kim_param set sigmas 1:1 0.5523570 0.4989030"););
+                 command("kim param set sigmas 1:1 0.5523570 0.4989030"););
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("variable new_shift equal 2");
-    lmp->input->one("kim_param set shift 1 ${new_shift}");
-    lmp->input->one("kim_param get shift 1 shift");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("variable new_shift equal 2");
+    command("kim param set shift 1 ${new_shift}");
+    command("kim param get shift 1 shift");
+    END_HIDE_OUTPUT();
 
-    ASSERT_TRUE(std::string(lmp->input->variable->retrieve("shift")) == std::string("2"));
+    ASSERT_THAT(variable->retrieve("shift"), StrEq("2"));
+
+    TEST_FAILURE(".*ERROR: Illegal variable name in 'kim param get'.*",
+                 command("kim param get cutoffs 1:3 list"););
+    TEST_FAILURE(".*ERROR: Illegal variable name in 'kim param get'.*",
+                 command("kim param get cutoffs 1:3 cutoffs_1 cutoffs_2 list"););
+    TEST_FAILURE(".*ERROR: Illegal variable name in 'kim param get'.*",
+                 command("kim param get cutoffs 1:3 split"););
+    TEST_FAILURE(".*ERROR: Illegal variable name in 'kim param get'.*",
+                 command("kim param get cutoffs 1:3 cutoffs_1 cutoffs_2 split"););
+    TEST_FAILURE(".*ERROR: Illegal variable name in 'kim param get'.*",
+                 command("kim param get cutoffs 1:3 explicit"););
+    TEST_FAILURE(".*ERROR: Illegal variable name in 'kim param get'.*",
+                 command("kim param get cutoffs 1:3 cutoffs_1 cutoffs_2 explicit"););
+    TEST_FAILURE(".*ERROR: Wrong number of arguments in 'kim param get' "
+                 "command.\nThe LAMMPS '3' variable names or 'cutoffs "
+                 "split/list' is mandatory.*",
+                 command("kim param get cutoffs 1:3 cutoffs"););
+    TEST_FAILURE(".*ERROR: Wrong number of arguments in 'kim param get' "
+                 "command.\nThe LAMMPS '3' variable names or 'cutoffs_1 "
+                 "split' is mandatory.*",
+                 command("kim param get cutoffs 1:3 cutoffs_1 cutoffs_2"););
+
+    BEGIN_HIDE_OUTPUT();
+    command("kim param get cutoffs 1:3 cutoffs_1 cutoffs_2 cutoffs_3");
+    END_HIDE_OUTPUT();
+
+    ASSERT_THAT(variable->retrieve("cutoffs_1"), StrEq("2.20943"));
+    ASSERT_THAT(variable->retrieve("cutoffs_2"), StrEq("2.10252"));
+    ASSERT_THAT(variable->retrieve("cutoffs_3"), StrEq("5.666115"));
+
+    BEGIN_HIDE_OUTPUT();
+    command("kim param get cutoffs 1:3 cutoffs_1 cutoffs_2 cutoffs_3 explicit");
+    END_HIDE_OUTPUT();
+
+    ASSERT_THAT(variable->retrieve("cutoffs_1"), StrEq("2.20943"));
+    ASSERT_THAT(variable->retrieve("cutoffs_2"), StrEq("2.10252"));
+    ASSERT_THAT(variable->retrieve("cutoffs_3"), StrEq("5.666115"));
+
+    BEGIN_HIDE_OUTPUT();
+    command("kim param get cutoffs 1:3 cutoffs split");
+    END_HIDE_OUTPUT();
+
+    ASSERT_THAT(variable->retrieve("cutoffs_1"), StrEq("2.20943"));
+    ASSERT_THAT(variable->retrieve("cutoffs_2"), StrEq("2.10252"));
+    ASSERT_THAT(variable->retrieve("cutoffs_3"), StrEq("5.666115"));
+
+    BEGIN_HIDE_OUTPUT();
+    command("kim param get cutoffs 1:3 cutoffs list");
+    END_HIDE_OUTPUT();
+
+    ASSERT_THAT(variable->retrieve("cutoffs"), StrEq("2.20943 2.10252 5.666115"));
+
+    BEGIN_HIDE_OUTPUT();
+    command("kim param set cutoffs 1 2.21 cutoffs 2 2.11");
+    command("kim param get cutoffs 1:2 cutoffs list");
+    END_HIDE_OUTPUT();
+
+    ASSERT_THAT(variable->retrieve("cutoffs"), StrEq("2.21 2.11"));
+
+    BEGIN_HIDE_OUTPUT();
+    command("kim param set cutoffs 1:3 2.3 2.2 5.7");
+    command("kim param get cutoffs 1:3 cutoffs list");
+    END_HIDE_OUTPUT();
+
+    ASSERT_THAT(variable->retrieve("cutoffs"), StrEq("2.3 2.2 5.7"));
+
+    BEGIN_HIDE_OUTPUT();
+    command("clear");
+    command("units real");
+    command("lattice fcc 4.4300");
+    command("region box block 0 10 0 10 0 10");
+    command("create_box 1 box");
+    command("create_atoms 1 box");
+    command("mass 1 39.95");
+    command("pair_style kim LennardJones612_UniversalShifted__MO_959249795837_003");
+    command("pair_coeff * * Ar");
+    END_HIDE_OUTPUT();
+
+    BEGIN_HIDE_OUTPUT();
+    command("kim param get shift 1 shift");
+    END_HIDE_OUTPUT();
+
+    ASSERT_THAT(variable->retrieve("shift"), StrEq("1"));
+
+    BEGIN_HIDE_OUTPUT();
+    command("variable new_shift equal 2");
+    command("kim param set shift 1 ${new_shift}");
+    command("kim param get shift 1 shift");
+    END_HIDE_OUTPUT();
+
+    ASSERT_THAT(variable->retrieve("shift"), StrEq("2"));
 }
 
 TEST_F(KimCommandsTest, kim_property)
@@ -338,169 +410,272 @@ TEST_F(KimCommandsTest, kim_property)
         TEST_FAILURE(".*ERROR: Invalid Python version.\n"
                      "The kim-property Python package requires Python "
                      "3 >= 3.6 support.*",
-                     lmp->input->one("kim_property"););
+                     command("kim property"););
     } else {
-        TEST_FAILURE(".*ERROR: Invalid kim_property command.*", 
-                     lmp->input->one("kim_property"););
-        TEST_FAILURE(".*ERROR: Invalid kim_property command.*",
-                     lmp->input->one("kim_property create"););
-        TEST_FAILURE(".*ERROR: Incorrect arguments in kim_property command.\n"
-                     "'kim_property create/destroy/modify/remove/dump' "
+        TEST_FAILURE(".*ERROR: Invalid 'kim property' command.*", command("kim property"););
+        TEST_FAILURE(".*ERROR: Invalid 'kim property' command.*", command("kim property create"););
+        TEST_FAILURE(".*ERROR: Incorrect arguments in 'kim property' command."
+                     "\n'kim property create/destroy/modify/remove/dump' "
                      "is mandatory.*",
-                     lmp->input->one("kim_property unknown 1 atomic-mass"););
+                     command("kim property unknown 1 atomic-mass"););
     }
 #if defined(KIM_EXTRA_UNITTESTS)
-        TEST_FAILURE(".*ERROR: Invalid 'kim_property create' command.*",
-                     lmp->input->one("kim_property create 1"););
-        TEST_FAILURE(".*ERROR: Invalid 'kim_property destroy' command.*",
-                     lmp->input->one("kim_property destroy 1 cohesive-potential-energy-cubic-crystal"););
-        TEST_FAILURE(".*ERROR: Invalid 'kim_property modify' command.*",
-                     lmp->input->one("kim_property modify 1 key short-name"););
-        TEST_FAILURE(".*ERROR: There is no property instance to modify the content.*",
-                     lmp->input->one("kim_property modify 1 key short-name source-value 1 fcc"););
-        TEST_FAILURE(".*ERROR: Invalid 'kim_property remove' command.*",
-                     lmp->input->one("kim_property remove 1 key"););
-        TEST_FAILURE(".*ERROR: There is no property instance to remove the content.*",
-                     lmp->input->one("kim_property remove 1 key short-name"););
-        TEST_FAILURE(".*ERROR: There is no property instance to dump the content.*",
-                     lmp->input->one("kim_property dump results.edn"););
-        if (!verbose) ::testing::internal::CaptureStdout();
-        lmp->input->one("clear");
-        lmp->input->one("kim_init LennardJones612_UniversalShifted__MO_959249795837_003 real");
-        lmp->input->one("kim_property create 1 cohesive-potential-energy-cubic-crystal");
-        lmp->input->one("kim_property modify 1 key short-name source-value 1 fcc");
-        lmp->input->one("kim_property destroy 1");
-        if (!verbose) ::testing::internal::GetCapturedStdout();
+    TEST_FAILURE(".*ERROR: Invalid 'kim property create' command.*",
+                 command("kim property create 1"););
+    TEST_FAILURE(".*ERROR: Invalid 'kim property destroy' command.*",
+                 command("kim property destroy 1 cohesive-potential-energy-cubic-crystal"););
+    TEST_FAILURE(".*ERROR: Invalid 'kim property modify' command.*",
+                 command("kim property modify 1 key short-name"););
+    TEST_FAILURE(".*ERROR: There is no property instance to modify the content.*",
+                 command("kim property modify 1 key short-name source-value 1 fcc"););
+    TEST_FAILURE(".*ERROR: Invalid 'kim property remove' command.*",
+                 command("kim property remove 1 key"););
+    TEST_FAILURE(".*ERROR: There is no property instance to remove the content.*",
+                 command("kim property remove 1 key short-name"););
+    TEST_FAILURE(".*ERROR: There is no property instance to dump the content.*",
+                 command("kim property dump results.edn"););
+    BEGIN_HIDE_OUTPUT();
+    command("clear");
+    command("kim init LennardJones612_UniversalShifted__MO_959249795837_003 real");
+    command("kim property create 1 cohesive-potential-energy-cubic-crystal");
+    command("kim property modify 1 key short-name source-value 1 fcc");
+    command("kim property destroy 1");
+    END_HIDE_OUTPUT();
 #endif
 }
 
 TEST_F(KimCommandsTest, kim_query)
 {
     if (!LAMMPS::is_installed_pkg("KIM")) GTEST_SKIP();
-    
-    TEST_FAILURE(".*ERROR: Illegal kim_query command.*", 
-                 lmp->input->one("kim_query"););
-    TEST_FAILURE(".*ERROR: Must use 'kim_init' before 'kim_query'.*",
-                 lmp->input->one("kim_query a0 get_lattice_constant_cubic"););
-
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("clear");
-    lmp->input->one("kim_init LennardJones612_UniversalShifted__MO_959249795837_003 real");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
-
-    TEST_FAILURE(".*ERROR: Illegal kim_query command.\nThe keyword 'split' "
-                 "must be followed by the name of the query function.*", 
-                 lmp->input->one("kim_query a0 split"););
-
-    TEST_FAILURE(".*ERROR: Illegal kim_query command.\nThe 'list' keyword "
-                 "can not be used after 'split'.*", 
-                 lmp->input->one("kim_query a0 split list"););
-
-    TEST_FAILURE(".*ERROR: Illegal kim_query command.\nThe 'list' keyword "
-                 "must be followed by \\('split' and\\) the name of the query "
-                 "function.*", lmp->input->one("kim_query a0 list"););
-
-    TEST_FAILURE(".*ERROR: Illegal 'model' key in kim_query command.*", 
-                 lmp->input->one("kim_query a0 get_lattice_constant_cubic "
-                                 "model=[MO_959249795837_003]"););
 
+    TEST_FAILURE(".*ERROR: Illegal 'kim query' command.*", command("kim query"););
+    TEST_FAILURE(".*ERROR: Illegal 'kim query' command.\nThe keyword 'split' "
+                 "must be followed by the name of the query function.*",
+                 command("kim query a0 split"););
+    TEST_FAILURE(".*ERROR: Illegal 'kim query' command.\nThe keyword 'list' "
+                 "must be followed by the name of the query function.*",
+                 command("kim query a0 list"););
+    TEST_FAILURE(".*ERROR: Illegal 'kim query' command.\nThe keyword 'index' "
+                 "must be followed by the name of the query function.*",
+                 command("kim query a0 index"););
+    TEST_FAILURE(".*ERROR: Illegal 'kim query' command.\nThe 'list' keyword "
+                 "can not be used after 'split'.*",
+                 command("kim query a0 split list"););
+    TEST_FAILURE(".*ERROR: Illegal 'kim query' command.\nThe 'index' keyword "
+                 "can not be used after 'split'.*",
+                 command("kim query a0 split index"););
+    TEST_FAILURE(".*ERROR: Illegal 'kim query' command.\nThe 'split' keyword "
+                 "can not be used after 'list'.*",
+                 command("kim query a0 list split"););
+    TEST_FAILURE(".*ERROR: Illegal 'kim query' command.\nThe 'index' keyword "
+                 "can not be used after 'list'.*",
+                 command("kim query a0 list index"););
+    TEST_FAILURE(".*ERROR: Illegal 'kim query' command.\nThe 'list' keyword "
+                 "can not be used after 'index'.*",
+                 command("kim query a0 index list"););
+    TEST_FAILURE(".*ERROR: Illegal 'kim query' command.\nThe 'split' keyword "
+                 "can not be used after 'index'.*",
+                 command("kim query a0 index split"););
     TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `crystal` "
-                 "to kim_query is wrong. The query format is the "
+                 "to 'kim query' is wrong. The query format is the "
                  "keyword=\\[value\\], where value is always an array of one "
-                 "or more comma-separated items.*", 
-                 lmp->input->one("kim_query a0 get_lattice_constant_cubic "
-                                 "crystal"););
-
+                 "or more comma-separated items.*",
+                 command("kim query a0 get_lattice_constant_cubic "
+                         "crystal"););
     TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `"
-                 "crystal=fcc` to kim_query is wrong. The query format is the "
+                 "crystal=fcc` to 'kim query' is wrong. The query format is the "
                  "keyword=\\[value\\], where value is always an array of one "
-                 "or more comma-separated items.*", 
-                 lmp->input->one("kim_query a0 get_lattice_constant_cubic "
-                                 "crystal=fcc"););
-
+                 "or more comma-separated items.*",
+                 command("kim query a0 get_lattice_constant_cubic "
+                         "crystal=fcc"););
     TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `"
-                 "crystal=\\[fcc` to kim_query is wrong. The query format is "
+                 "crystal=\\[fcc` to 'kim query' is wrong. The query format is "
                  "the keyword=\\[value\\], where value is always an array of "
-                 "one or more comma-separated items.*", 
-                 lmp->input->one("kim_query a0 get_lattice_constant_cubic "
-                                 "crystal=[fcc"););
-
-   TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `"
-                 "crystal=fcc\\]` to kim_query is wrong. The query format is "
+                 "one or more comma-separated items.*",
+                 command("kim query a0 get_lattice_constant_cubic "
+                         "crystal=[fcc"););
+    TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `"
+                 "crystal=fcc\\]` to 'kim query' is wrong. The query format is "
                  "the keyword=\\[value\\], where value is always an array of "
-                 "one or more comma-separated items.*", 
-                 lmp->input->one("kim_query a0 get_lattice_constant_cubic "
-                                 "crystal=fcc]"););
-    
-    std::string squery("kim_query a0 get_lattice_constant_cubic ");
-    squery += "crystal=[\"fcc\"] species=\"Al\",\"Ni\" units=[\"angstrom\"]";
+                 "one or more comma-separated items.*",
+                 command("kim query a0 get_lattice_constant_cubic "
+                         "crystal=fcc]"););
 
-   TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `species="
-                 "\"Al\",\"Ni\"` to kim_query is wrong. The query format is "
+    std::string squery = "kim query a0 get_lattice_constant_cubic "
+                         "crystal=[\"fcc\"] species=\"Al\",\"Ni\" units=[\"angstrom\"]";
+    TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `species="
+                 "\"Al\",\"Ni\"` to 'kim query' is wrong. The query format is "
                  "the keyword=\\[value\\], where value is always an array of "
-                 "one or more comma-separated items.*", 
-                 lmp->input->one(squery););
+                 "one or more comma-separated items.*",
+                 command(squery););
 
-    squery = "kim_query a0 get_lattice_constant_cubic ";
-    squery += "crystal=[\"fcc\"] species=\"Al\",\"Ni\", units=[\"angstrom\"]";
-
-   TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `species="
-                 "\"Al\",\"Ni\",` to kim_query is wrong. The query format is "
+    squery = "kim query a0 get_lattice_constant_cubic crystal=[fcc] species=Al,Ni units=[angstrom]";
+    TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `species="
+                 "Al,Ni` to 'kim query' is wrong. The query format is "
                  "the keyword=\\[value\\], where value is always an array of "
-                 "one or more comma-separated items.*", 
-                 lmp->input->one(squery););
+                 "one or more comma-separated items.*",
+                 command(squery););
 
-    squery = "kim_query a0 get_lattice_constant_cubic crystal=[fcc] "
-             "species=[Al]";
-    TEST_FAILURE(".*ERROR: OpenKIM query failed:.*", lmp->input->one(squery););
+    squery =
+        "kim query a0 get_lattice_constant_cubic crystal=[fcc] species=Al,Ni, units=[angstrom]";
+    TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `species="
+                 "Al,Ni,` to 'kim query' is wrong. The query format is "
+                 "the keyword=\\[value\\], where value is always an array of "
+                 "one or more comma-separated items.*",
+                 command(squery););
 
-    squery = "kim_query a0 get_lattice_constant_cubic crystal=[fcc] "
-             "units=[\"angstrom\"]";
-    TEST_FAILURE(".*ERROR: OpenKIM query failed:.*", lmp->input->one(squery););
+    squery =
+        "kim query a0 get_lattice_constant_cubic crystal=[fcc] species=[Al,Ni, units=[angstrom]";
+    TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `species="
+                 "\\[Al,Ni,` to 'kim query' is wrong. The query format is "
+                 "the keyword=\\[value\\], where value is always an array of "
+                 "one or more comma-separated items.*",
+                 command(squery););
+
+    squery =
+        "kim query a0 get_lattice_constant_cubic crystal=[fcc] species=Al,Ni], units=[angstrom]";
+    TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `species="
+                 "Al,Ni\\],` to 'kim query' is wrong. The query format is "
+                 "the keyword=\\[value\\], where value is always an array of "
+                 "one or more comma-separated items.*",
+                 command(squery););
+
+    squery = "kim query a0 get_lattice_constant_cubic crystal=[fcc] species=Al,\"Ni\"], "
+             "units=[angstrom]";
+    TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `species="
+                 "Al,\"Ni\"\\],` to 'kim query' is wrong. The query format is "
+                 "the keyword=\\[value\\], where value is always an array of "
+                 "one or more comma-separated items.*",
+                 command(squery););
+
+    squery = "kim query a0 get_lattice_constant_cubic crystal=[fcc] species=\"Al\",Ni], "
+             "units=[angstrom]";
+    TEST_FAILURE(".*ERROR: Illegal query format.\nInput argument of `species="
+                 "\"Al\",Ni\\],` to 'kim query' is wrong. The query format is "
+                 "the keyword=\\[value\\], where value is always an array of "
+                 "one or more comma-separated items.*",
+                 command(squery););
+
+    squery = "kim query a0 get_lattice_constant_cubic crystal=[\"fcc\"] species=[\"Al\"]";
+    TEST_FAILURE(".*ERROR: Illegal query format.\nMust use 'kim init' before "
+                 "'kim query' or must provide the model name after query "
+                 "function with the format of 'model=\\[model_name\\]'.*",
+                 command(squery););
+
+    squery = "kim query a0 get_lattice_constant_cubic crystal=[fcc] species=[Al]";
+    TEST_FAILURE(".*ERROR: Illegal query format.\nMust use 'kim init' before "
+                 "'kim query' or must provide the model name after query "
+                 "function with the format of 'model=\\[model_name\\]'.*",
+                 command(squery););
+
+    squery = "kim query a0 get_lattice_constant_cubic crystal=[\"fcc\"] species=[Al]";
+    TEST_FAILURE(".*ERROR: Illegal query format.\nMust use 'kim init' before "
+                 "'kim query' or must provide the model name after query "
+                 "function with the format of 'model=\\[model_name\\]'.*",
+                 command(squery););
 
 #if defined(KIM_EXTRA_UNITTESTS)
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("clear");
-    lmp->input->one("kim_init EAM_Dynamo_Mendelev_2007_Zr__MO_848899341753_000 metal");
-    
-    squery = "kim_query latconst split get_lattice_constant_hexagonal ";
-    squery += "crystal=[\"hcp\"] species=[\"Zr\"] units=[\"angstrom\"]";
-    lmp->input->one(squery);
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("clear");
+    command("kim query latconst_1 get_lattice_constant_cubic "
+            "crystal=[fcc] species=[Al] units=[angstrom] "
+            "model=[EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005]");
+    END_HIDE_OUTPUT();
 
-    ASSERT_TRUE((std::string(lmp->input->variable->retrieve("latconst_1")) == 
-                 std::string("3.234055244384789")));
-    ASSERT_TRUE((std::string(lmp->input->variable->retrieve("latconst_2")) == 
-                 std::string("5.167650199630013")));
+    ASSERT_THAT(variable->retrieve("latconst_1"), StrEq("4.032082033157349"));
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("clear");
-    lmp->input->one("kim_init EAM_Dynamo_Mendelev_2007_Zr__MO_848899341753_000 metal");
-    
-    squery = "kim_query latconst list get_lattice_constant_hexagonal ";
-    squery += "crystal=[hcp] species=[Zr] units=[angstrom]";
-    lmp->input->one(squery);
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("clear");
+    command("kim init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal");
+    command("kim query latconst_1 get_lattice_constant_cubic crystal=[fcc] species=[Al] "
+            "units=[angstrom]");
 
-    ASSERT_TRUE((std::string(lmp->input->variable->retrieve("latconst")) == 
-                 std::string("3.234055244384789  5.167650199630013")));
+    command("kim query latconst_2 get_lattice_constant_cubic crystal=[fcc] species=[Al] "
+            "units=[angstrom] "
+            "model=[LennardJones612_UniversalShifted__MO_959249795837_003]");
+    END_HIDE_OUTPUT();
 
-    squery = "kim_query latconst list get_lattice_constant_hexagonal ";
-    squery += "crystal=[bcc] species=[Zr] units=[angstrom]";
-    TEST_FAILURE(".*ERROR: OpenKIM query failed:.*", lmp->input->one(squery););
+    ASSERT_THAT(variable->retrieve("latconst_1"), StrEq("4.032082033157349"));
+    ASSERT_THAT(variable->retrieve("latconst_2"), StrEq("3.328125931322575"));
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("clear");
-    lmp->input->one("kim_init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal");
-    
-    squery = "kim_query alpha get_linear_thermal_expansion_coefficient_cubic ";
-    squery += "crystal=[fcc] species=[Al] units=[1/K] temperature=[293.15] ";
-    squery += "temperature_units=[K]";
-    lmp->input->one(squery);
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("clear");
+    command("kim init EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000 metal");
 
-    ASSERT_TRUE((std::string(lmp->input->variable->retrieve("alpha")) == 
-                 std::string("1.654960564704273e-05")));
+    command("kim query latconst split get_lattice_constant_hexagonal crystal=[hcp] species=[Zr] "
+            "units=[angstrom]");
+    END_HIDE_OUTPUT();
+
+    ASSERT_THAT(variable->retrieve("latconst_1"), StrEq("3.234055244384789"));
+    ASSERT_THAT(variable->retrieve("latconst_2"), StrEq("5.167650199630013"));
+
+    BEGIN_HIDE_OUTPUT();
+    command("clear");
+
+    command("kim query latconst index get_lattice_constant_hexagonal "
+            "crystal=[hcp] species=[Zr] units=[angstrom] "
+            "model=[EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000]");
+    END_HIDE_OUTPUT();
+    ASSERT_THAT(variable->retrieve("latconst"), StrEq("3.234055244384789"));
+
+    BEGIN_HIDE_OUTPUT();
+    command("variable latconst delete");
+    command("clear");
+    command("kim init EAM_Dynamo_MendelevAckland_2007v3_Zr__MO_004835508849_000 metal");
+
+    command("kim query latconst list get_lattice_constant_hexagonal crystal=[hcp] species=[Zr] "
+            "units=[angstrom]");
+    END_HIDE_OUTPUT();
+
+    ASSERT_THAT(variable->retrieve("latconst"), StrEq("3.234055244384789 5.167650199630013"));
+
+    BEGIN_HIDE_OUTPUT();
+    command("clear");
+    command("kim init EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005 metal");
+
+    command("kim query alpha get_linear_thermal_expansion_coefficient_cubic "
+            "crystal=[fcc] species=[Al] units=[1/K] temperature=[293.15] "
+            "temperature_units=[K]");
+    END_HIDE_OUTPUT();
+
+    ASSERT_THAT(variable->retrieve("alpha"), StrEq("1.654960564704273e-05"));
+
+    BEGIN_HIDE_OUTPUT();
+    command("clear");
+
+    command("kim query model_list list get_available_models species=[Al]");
+    END_HIDE_OUTPUT();
+
+    std::string model_list = variable->retrieve("model_list");
+    auto n = model_list.find("EAM_Dynamo_ErcolessiAdams_1994_Al__MO_123629422045_005");
+    ASSERT_TRUE(n != std::string::npos);
+
+    BEGIN_HIDE_OUTPUT();
+    command("clear");
+
+    command("kim query model_name index get_available_models species=[Al]");
+    command("variable model_name delete");
+    END_HIDE_OUTPUT();
+
+    BEGIN_HIDE_OUTPUT();
+    command("clear");
+
+    command("kim query model_name index get_available_models "
+            "species=[Al] potential_type=[eam,meam]");
+    command("variable model_name delete");
+
+    command("kim query model_name index get_available_models "
+            "species=[Al] potential_type=[\"eam\",\"meam\"]");
+    command("variable model_name delete");
+
+    command("kim query model_name index get_available_models "
+            "species=[Al] potential_type=[eam,\"meam\"]");
+    command("variable model_name delete");
+
+    command("kim query model_name index get_available_models "
+            "species=[Al] potential_type=[\"eam\",meam]");
+    command("variable model_name delete");
+    END_HIDE_OUTPUT();
 #endif
 }
 } // namespace LAMMPS_NS
@@ -510,7 +685,7 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (have_openmpi && !LAMMPS_NS::Info::has_exceptions())
+    if (Info::get_mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
         std::cout << "Warning: using OpenMPI without exceptions. "
                      "Death tests will be skipped\n";
 
diff --git a/unittest/commands/test_lattice_region.cpp b/unittest/commands/test_lattice_region.cpp
index b359c90c75..ae38f3a7f5 100644
--- a/unittest/commands/test_lattice_region.cpp
+++ b/unittest/commands/test_lattice_region.cpp
@@ -22,6 +22,7 @@
 #include "utils.h"
 #include "gmock/gmock.h"
 #include "gtest/gtest.h"
+#include "../testing/core.h"
 
 #include <cstdio>
 #include <cstring>
@@ -32,12 +33,6 @@
 // whether to print verbose output (i.e. not capturing LAMMPS screen output).
 bool verbose = false;
 
-#if defined(OMPI_MAJOR_VERSION)
-const bool have_openmpi = true;
-#else
-const bool have_openmpi = false;
-#endif
-
 using LAMMPS_NS::utils::split_words;
 
 namespace LAMMPS_NS {
@@ -45,49 +40,22 @@ using ::testing::ExitedWithCode;
 using ::testing::MatchesRegex;
 using ::testing::StrEq;
 
-#define TEST_FAILURE(errmsg, ...)                                 \
-    if (Info::has_exceptions()) {                                 \
-        ::testing::internal::CaptureStdout();                     \
-        ASSERT_ANY_THROW({__VA_ARGS__});                          \
-        auto mesg = ::testing::internal::GetCapturedStdout();     \
-        ASSERT_THAT(mesg, MatchesRegex(errmsg));                  \
-    } else {                                                      \
-        if (!have_openmpi) {                                      \
-            ::testing::internal::CaptureStdout();                 \
-            ASSERT_DEATH({__VA_ARGS__}, "");                      \
-            auto mesg = ::testing::internal::GetCapturedStdout(); \
-            ASSERT_THAT(mesg, MatchesRegex(errmsg));              \
-        }                                                         \
-    }
 
-class LatticeRegionTest : public ::testing::Test {
+class LatticeRegionTest : public LAMMPSTest {
 protected:
-    LAMMPS *lmp;
-
     void SetUp() override
     {
-        const char *args[] = {"LatticeRegionTest", "-log", "none", "-echo", "screen", "-nocite"};
-        char **argv        = (char **)args;
-        int argc           = sizeof(args) / sizeof(char *);
-        if (!verbose) ::testing::internal::CaptureStdout();
-        lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
-        lmp->input->one("units metal");
-        if (!verbose) ::testing::internal::GetCapturedStdout();
-    }
-
-    void TearDown() override
-    {
-        if (!verbose) ::testing::internal::CaptureStdout();
-        delete lmp;
-        if (!verbose) ::testing::internal::GetCapturedStdout();
+        testbinary = "LatticeRegionTest";
+        LAMMPSTest::SetUp();
+        command("units metal");
     }
 };
 
 TEST_F(LatticeRegionTest, lattice_none)
 {
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("lattice none 2.0");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("lattice none 2.0");
+    END_HIDE_OUTPUT();
     auto lattice = lmp->domain->lattice;
     ASSERT_EQ(lattice->style, Lattice::NONE);
     ASSERT_EQ(lattice->xlattice, 2.0);
@@ -96,15 +64,15 @@ TEST_F(LatticeRegionTest, lattice_none)
     ASSERT_EQ(lattice->nbasis, 0);
     ASSERT_EQ(lattice->basis, nullptr);
 
-    TEST_FAILURE(".*ERROR: Illegal lattice command.*", lmp->input->one("lattice"););
-    TEST_FAILURE(".*ERROR: Illegal lattice command.*", lmp->input->one("lattice xxx"););
-    TEST_FAILURE(".*ERROR: Illegal lattice command.*", lmp->input->one("lattice none 1.0 origin"););
-    TEST_FAILURE(".*ERROR: Expected floating point.*", lmp->input->one("lattice none xxx"););
+    TEST_FAILURE(".*ERROR: Illegal lattice command.*", command("lattice"););
+    TEST_FAILURE(".*ERROR: Illegal lattice command.*", command("lattice xxx"););
+    TEST_FAILURE(".*ERROR: Illegal lattice command.*", command("lattice none 1.0 origin"););
+    TEST_FAILURE(".*ERROR: Expected floating point.*", command("lattice none xxx"););
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("units lj");
-    lmp->input->one("lattice none 1.0");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("units lj");
+    command("lattice none 1.0");
+    END_HIDE_OUTPUT();
     lattice = lmp->domain->lattice;
     ASSERT_EQ(lattice->xlattice, 1.0);
     ASSERT_EQ(lattice->ylattice, 1.0);
@@ -113,10 +81,9 @@ TEST_F(LatticeRegionTest, lattice_none)
 
 TEST_F(LatticeRegionTest, lattice_sc)
 {
-    ::testing::internal::CaptureStdout();
-    lmp->input->one("lattice sc 1.0 spacing 1.5 2.0 3.0");
-    auto output = ::testing::internal::GetCapturedStdout();
-    if (verbose) std::cout << output;
+    BEGIN_CAPTURE_OUTPUT();
+    command("lattice sc 1.0 spacing 1.5 2.0 3.0");
+    auto output = END_CAPTURE_OUTPUT();
     ASSERT_THAT(output, MatchesRegex(".*Lattice spacing in x,y,z = 1.50* 2.0* 3.0*.*"));
 
     auto lattice = lmp->domain->lattice;
@@ -124,10 +91,9 @@ TEST_F(LatticeRegionTest, lattice_sc)
     ASSERT_EQ(lattice->ylattice, 2.0);
     ASSERT_EQ(lattice->zlattice, 3.0);
 
-    ::testing::internal::CaptureStdout();
-    lmp->input->one("lattice sc 2.0");
-    output = ::testing::internal::GetCapturedStdout();
-    if (verbose) std::cout << output;
+    BEGIN_CAPTURE_OUTPUT();
+    command("lattice sc 2.0");
+    output = END_CAPTURE_OUTPUT();
     ASSERT_THAT(output, MatchesRegex(".*Lattice spacing in x,y,z = 2.0* 2.0* 2.0*.*"));
 
     lattice = lmp->domain->lattice;
@@ -151,43 +117,42 @@ TEST_F(LatticeRegionTest, lattice_sc)
     ASSERT_EQ(lattice->basis[0][2], 0.0);
 
     TEST_FAILURE(".*ERROR: Illegal lattice command.*",
-                 lmp->input->one("lattice sc 1.0 origin 1.0 1.0 1.0"););
+                 command("lattice sc 1.0 origin 1.0 1.0 1.0"););
+    TEST_FAILURE(".*ERROR: Illegal lattice command.*", command("lattice sc 1.0 origin 1.0"););
     TEST_FAILURE(".*ERROR: Illegal lattice command.*",
-                 lmp->input->one("lattice sc 1.0 origin 1.0"););
-    TEST_FAILURE(".*ERROR: Illegal lattice command.*",
-                 lmp->input->one("lattice sc 1.0 origin 0.0 0.0 0.0 xxx"););
+                 command("lattice sc 1.0 origin 0.0 0.0 0.0 xxx"););
     TEST_FAILURE(".*ERROR: Expected floating point.*",
-                 lmp->input->one("lattice sc 1.0 origin xxx 1.0 1.0"););
+                 command("lattice sc 1.0 origin xxx 1.0 1.0"););
     TEST_FAILURE(".*ERROR: Lattice orient vectors are not orthogonal.*",
-                 lmp->input->one("lattice sc 1.0 orient x 2 2 0"););
+                 command("lattice sc 1.0 orient x 2 2 0"););
     TEST_FAILURE(".*ERROR: Lattice orient vectors are not right-handed.*",
-                 lmp->input->one("lattice sc 1.0 orient y 0 -1 0"););
+                 command("lattice sc 1.0 orient y 0 -1 0"););
     TEST_FAILURE(".*ERROR: Lattice spacings are invalid.*",
-                 lmp->input->one("lattice sc 1.0 spacing 0.0 1.0 1.0"););
+                 command("lattice sc 1.0 spacing 0.0 1.0 1.0"););
     TEST_FAILURE(".*ERROR: Lattice spacings are invalid.*",
-                 lmp->input->one("lattice sc 1.0 spacing 1.0 -0.1 1.0"););
+                 command("lattice sc 1.0 spacing 1.0 -0.1 1.0"););
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("units lj");
-    lmp->input->one("lattice sc 2.0");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("units lj");
+    command("lattice sc 2.0");
+    END_HIDE_OUTPUT();
     lattice = lmp->domain->lattice;
     ASSERT_DOUBLE_EQ(lattice->xlattice, pow(0.5, 1.0 / 3.0));
     ASSERT_DOUBLE_EQ(lattice->ylattice, pow(0.5, 1.0 / 3.0));
     ASSERT_DOUBLE_EQ(lattice->zlattice, pow(0.5, 1.0 / 3.0));
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("dimension 2");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("dimension 2");
+    END_HIDE_OUTPUT();
     TEST_FAILURE(".*ERROR: Lattice style incompatible with simulation dimension.*",
-                 lmp->input->one("lattice sc 1.0"););
+                 command("lattice sc 1.0"););
 }
 
 TEST_F(LatticeRegionTest, lattice_bcc)
 {
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("lattice bcc 4.2 orient x 1 1 0 orient y -1 1 0");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("lattice bcc 4.2 orient x 1 1 0 orient y -1 1 0");
+    END_HIDE_OUTPUT();
     auto lattice = lmp->domain->lattice;
     ASSERT_EQ(lattice->style, Lattice::BCC);
     ASSERT_DOUBLE_EQ(lattice->xlattice, sqrt(2.0) * 4.2);
@@ -201,18 +166,18 @@ TEST_F(LatticeRegionTest, lattice_bcc)
     ASSERT_EQ(lattice->basis[1][1], 0.5);
     ASSERT_EQ(lattice->basis[1][2], 0.5);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("dimension 2");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("dimension 2");
+    END_HIDE_OUTPUT();
     TEST_FAILURE(".*ERROR: Lattice style incompatible with simulation dimension.*",
-                 lmp->input->one("lattice bcc 1.0"););
+                 command("lattice bcc 1.0"););
 }
 
 TEST_F(LatticeRegionTest, lattice_fcc)
 {
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("lattice fcc 3.5 origin 0.5 0.5 0.5");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("lattice fcc 3.5 origin 0.5 0.5 0.5");
+    END_HIDE_OUTPUT();
     auto lattice = lmp->domain->lattice;
     ASSERT_EQ(lattice->style, Lattice::FCC);
     ASSERT_DOUBLE_EQ(lattice->xlattice, 3.5);
@@ -233,24 +198,23 @@ TEST_F(LatticeRegionTest, lattice_fcc)
     ASSERT_EQ(lattice->basis[3][2], 0.5);
 
     TEST_FAILURE(".*ERROR: Invalid option in lattice command for non-custom style.*",
-                 lmp->input->one("lattice fcc 1.0 basis 0.0 0.0 0.0"););
+                 command("lattice fcc 1.0 basis 0.0 0.0 0.0"););
     TEST_FAILURE(".*ERROR: Invalid option in lattice command for non-custom style.*",
-                 lmp->input->one("lattice fcc 1.0 a1 0.0 1.0 0.0"););
-    TEST_FAILURE(".*ERROR: Illegal lattice command.*",
-                 lmp->input->one("lattice fcc 1.0 orient w 1 0 0"););
+                 command("lattice fcc 1.0 a1 0.0 1.0 0.0"););
+    TEST_FAILURE(".*ERROR: Illegal lattice command.*", command("lattice fcc 1.0 orient w 1 0 0"););
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("dimension 2");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("dimension 2");
+    END_HIDE_OUTPUT();
     TEST_FAILURE(".*ERROR: Lattice style incompatible with simulation dimension.*",
-                 lmp->input->one("lattice fcc 1.0"););
+                 command("lattice fcc 1.0"););
 }
 
 TEST_F(LatticeRegionTest, lattice_hcp)
 {
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("lattice hcp 3.0 orient z 0 0 1");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("lattice hcp 3.0 orient z 0 0 1");
+    END_HIDE_OUTPUT();
     auto lattice = lmp->domain->lattice;
     ASSERT_EQ(lattice->style, Lattice::HCP);
     ASSERT_DOUBLE_EQ(lattice->xlattice, 3.0);
@@ -280,21 +244,21 @@ TEST_F(LatticeRegionTest, lattice_hcp)
     ASSERT_DOUBLE_EQ(lattice->a3[2], sqrt(8.0 / 3.0));
 
     TEST_FAILURE(".*ERROR: Invalid option in lattice command for non-custom style.*",
-                 lmp->input->one("lattice hcp 1.0 a2 0.0 1.0 0.0"););
+                 command("lattice hcp 1.0 a2 0.0 1.0 0.0"););
     TEST_FAILURE(".*ERROR: Invalid option in lattice command for non-custom style.*",
-                 lmp->input->one("lattice hcp 1.0 a3 0.0 1.0 0.0"););
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("dimension 2");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+                 command("lattice hcp 1.0 a3 0.0 1.0 0.0"););
+    BEGIN_HIDE_OUTPUT();
+    command("dimension 2");
+    END_HIDE_OUTPUT();
     TEST_FAILURE(".*ERROR: Lattice style incompatible with simulation dimension.*",
-                 lmp->input->one("lattice hcp 1.0"););
+                 command("lattice hcp 1.0"););
 }
 
 TEST_F(LatticeRegionTest, lattice_diamond)
 {
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("lattice diamond 4.1 orient x 1 1 2 orient y -1 1 0 orient z -1 -1 1");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("lattice diamond 4.1 orient x 1 1 2 orient y -1 1 0 orient z -1 -1 1");
+    END_HIDE_OUTPUT();
     auto lattice = lmp->domain->lattice;
     ASSERT_EQ(lattice->style, Lattice::DIAMOND);
     ASSERT_DOUBLE_EQ(lattice->xlattice, 6.6952719636073539);
@@ -335,19 +299,19 @@ TEST_F(LatticeRegionTest, lattice_diamond)
     ASSERT_EQ(lattice->a3[1], 0.0);
     ASSERT_EQ(lattice->a3[2], 1.0);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("dimension 2");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("dimension 2");
+    END_HIDE_OUTPUT();
     TEST_FAILURE(".*ERROR: Lattice style incompatible with simulation dimension.*",
-                 lmp->input->one("lattice diamond 1.0"););
+                 command("lattice diamond 1.0"););
 }
 
 TEST_F(LatticeRegionTest, lattice_sq)
 {
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("dimension 2");
-    lmp->input->one("lattice sq 3.0");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("dimension 2");
+    command("lattice sq 3.0");
+    END_HIDE_OUTPUT();
     auto lattice = lmp->domain->lattice;
     ASSERT_EQ(lattice->style, Lattice::SQ);
     ASSERT_DOUBLE_EQ(lattice->xlattice, 3.0);
@@ -358,23 +322,22 @@ TEST_F(LatticeRegionTest, lattice_sq)
     ASSERT_EQ(lattice->basis[0][1], 0.0);
     ASSERT_EQ(lattice->basis[0][2], 0.0);
 
-    TEST_FAILURE(
-        ".*ERROR: Lattice settings are not compatible with 2d simulation.*",
-        lmp->input->one("lattice sq 1.0 orient x 1 1 2 orient y -1 1 0 orient z -1 -1 1"););
+    TEST_FAILURE(".*ERROR: Lattice settings are not compatible with 2d simulation.*",
+                 command("lattice sq 1.0 orient x 1 1 2 orient y -1 1 0 orient z -1 -1 1"););
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("dimension 3");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("dimension 3");
+    END_HIDE_OUTPUT();
     TEST_FAILURE(".*ERROR: Lattice style incompatible with simulation dimension.*",
-                 lmp->input->one("lattice sq 1.0"););
+                 command("lattice sq 1.0"););
 }
 
 TEST_F(LatticeRegionTest, lattice_sq2)
 {
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("dimension 2");
-    lmp->input->one("lattice sq2 2.0");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("dimension 2");
+    command("lattice sq2 2.0");
+    END_HIDE_OUTPUT();
     auto lattice = lmp->domain->lattice;
     ASSERT_EQ(lattice->style, Lattice::SQ2);
     ASSERT_DOUBLE_EQ(lattice->xlattice, 2.0);
@@ -388,19 +351,19 @@ TEST_F(LatticeRegionTest, lattice_sq2)
     ASSERT_EQ(lattice->basis[1][1], 0.5);
     ASSERT_EQ(lattice->basis[1][2], 0.0);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("dimension 3");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("dimension 3");
+    END_HIDE_OUTPUT();
     TEST_FAILURE(".*ERROR: Lattice style incompatible with simulation dimension.*",
-                 lmp->input->one("lattice sq2 1.0"););
+                 command("lattice sq2 1.0"););
 }
 
 TEST_F(LatticeRegionTest, lattice_hex)
 {
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("dimension 2");
-    lmp->input->one("lattice hex 2.0");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("dimension 2");
+    command("lattice hex 2.0");
+    END_HIDE_OUTPUT();
     auto lattice = lmp->domain->lattice;
     ASSERT_EQ(lattice->style, Lattice::HEX);
     ASSERT_DOUBLE_EQ(lattice->xlattice, 2.0);
@@ -423,34 +386,34 @@ TEST_F(LatticeRegionTest, lattice_hex)
     ASSERT_EQ(lattice->a3[1], 0.0);
     ASSERT_EQ(lattice->a3[2], 1.0);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("dimension 3");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("dimension 3");
+    END_HIDE_OUTPUT();
     TEST_FAILURE(".*ERROR: Lattice style incompatible with simulation dimension.*",
-                 lmp->input->one("lattice hex 1.0"););
+                 command("lattice hex 1.0"););
 }
 
 TEST_F(LatticeRegionTest, lattice_custom)
 {
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("variable a equal 4.34");
-    lmp->input->one("variable b equal $a*sqrt(3.0)");
-    lmp->input->one("variable c equal $a*sqrt(8.0/3.0)");
-    lmp->input->one("variable t equal 1.0/3.0");
-    lmp->input->one("variable f equal 5.0/6.0");
-    lmp->input->one("lattice custom  1.0     "
-                    "a1      $a   0.0  0.0   "
-                    "a2      0.0  $b   0.0   "
-                    "a3      0.0  0.0  $c    "
-                    "basis   0.0  0.0  0.0   "
-                    "basis   0.5  0.5  0.0   "
-                    "basis   $t   0.0  0.5   "
-                    "basis   $f   0.5  0.5   "
-                    "basis   0.0  0.0  0.625 "
-                    "basis   0.5  0.5  0.625 "
-                    "basis   $t   0.0  0.125 "
-                    "basis   $f   0.5  0.125 ");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("variable a equal 4.34");
+    command("variable b equal $a*sqrt(3.0)");
+    command("variable c equal $a*sqrt(8.0/3.0)");
+    command("variable t equal 1.0/3.0");
+    command("variable f equal 5.0/6.0");
+    command("lattice custom  1.0     "
+            "a1      $a   0.0  0.0   "
+            "a2      0.0  $b   0.0   "
+            "a3      0.0  0.0  $c    "
+            "basis   0.0  0.0  0.0   "
+            "basis   0.5  0.5  0.0   "
+            "basis   $t   0.0  0.5   "
+            "basis   $f   0.5  0.5   "
+            "basis   0.0  0.0  0.625 "
+            "basis   0.5  0.5  0.625 "
+            "basis   $t   0.0  0.125 "
+            "basis   $f   0.5  0.125 ");
+    END_HIDE_OUTPUT();
     auto lattice = lmp->domain->lattice;
     ASSERT_EQ(lattice->style, Lattice::CUSTOM);
     ASSERT_DOUBLE_EQ(lattice->xlattice, 4.34);
@@ -492,48 +455,48 @@ TEST_F(LatticeRegionTest, lattice_custom)
     ASSERT_DOUBLE_EQ(lattice->a3[2], 4.34 * sqrt(8.0 / 3.0));
 
     TEST_FAILURE(".*ERROR: Illegal lattice command.*",
-                 lmp->input->one("lattice custom 1.0 basis -0.1 0 0"););
+                 command("lattice custom 1.0 basis -0.1 0 0"););
     TEST_FAILURE(".*ERROR: Illegal lattice command.*",
-                 lmp->input->one("lattice custom 1.0 basis 0.0 1.0 0"););
+                 command("lattice custom 1.0 basis 0.0 1.0 0"););
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("dimension 2");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
-    TEST_FAILURE(".*ERROR: No basis atoms in lattice.*", lmp->input->one("lattice custom 1.0"););
+    BEGIN_HIDE_OUTPUT();
+    command("dimension 2");
+    END_HIDE_OUTPUT();
+    TEST_FAILURE(".*ERROR: No basis atoms in lattice.*", command("lattice custom 1.0"););
     TEST_FAILURE(".*ERROR: Lattice settings are not compatible with 2d simulation.*",
-                 lmp->input->one("lattice custom 1.0 origin 0.5 0.5 0.5 basis 0.0 0.0 0.0"););
+                 command("lattice custom 1.0 origin 0.5 0.5 0.5 basis 0.0 0.0 0.0"););
     TEST_FAILURE(".*ERROR: Lattice settings are not compatible with 2d simulation.*",
-                 lmp->input->one("lattice custom 1.0 a1 1.0 1.0 1.0 basis 0.0 0.0 0.0"););
+                 command("lattice custom 1.0 a1 1.0 1.0 1.0 basis 0.0 0.0 0.0"););
     TEST_FAILURE(".*ERROR: Lattice settings are not compatible with 2d simulation.*",
-                 lmp->input->one("lattice custom 1.0 a2 1.0 1.0 1.0 basis 0.0 0.0 0.0"););
+                 command("lattice custom 1.0 a2 1.0 1.0 1.0 basis 0.0 0.0 0.0"););
     TEST_FAILURE(".*ERROR: Lattice settings are not compatible with 2d simulation.*",
-                 lmp->input->one("lattice custom 1.0 a3 1.0 1.0 1.0 basis 0.0 0.0 0.0"););
+                 command("lattice custom 1.0 a3 1.0 1.0 1.0 basis 0.0 0.0 0.0"););
 }
 
 TEST_F(LatticeRegionTest, region_fail)
 {
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("lattice none 2.0");
-    lmp->input->one("region box block 0 1 0 1 0 1");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("lattice none 2.0");
+    command("region box block 0 1 0 1 0 1");
+    END_HIDE_OUTPUT();
 
     TEST_FAILURE(".*ERROR: Create_atoms command before simulation box is defined.*",
-                 lmp->input->one("create_atoms 1 box"););
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("create_box 1 box");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+                 command("create_atoms 1 box"););
+    BEGIN_HIDE_OUTPUT();
+    command("create_box 1 box");
+    END_HIDE_OUTPUT();
     TEST_FAILURE(".*ERROR: Cannot create atoms with undefined lattice.*",
-                 lmp->input->one("create_atoms 1 box"););
+                 command("create_atoms 1 box"););
 }
 
 TEST_F(LatticeRegionTest, region_block_lattice)
 {
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("lattice sc 1.5");
-    lmp->input->one("region box block 0 2 0 2 0 2 units lattice");
-    lmp->input->one("create_box 1 box");
-    lmp->input->one("create_atoms 1 box");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("lattice sc 1.5");
+    command("region box block 0 2 0 2 0 2 units lattice");
+    command("create_box 1 box");
+    command("create_atoms 1 box");
+    END_HIDE_OUTPUT();
 
     ASSERT_EQ(lmp->domain->triclinic, 0);
     auto x = lmp->atom->x;
@@ -554,12 +517,12 @@ TEST_F(LatticeRegionTest, region_block_lattice)
 
 TEST_F(LatticeRegionTest, region_block_box)
 {
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("lattice sc 1.5 origin 0.75 0.75 0.75");
-    lmp->input->one("region box block 0 2 0 2 0 2 units box");
-    lmp->input->one("create_box 1 box");
-    lmp->input->one("create_atoms 1 box");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("lattice sc 1.5 origin 0.75 0.75 0.75");
+    command("region box block 0 2 0 2 0 2 units box");
+    command("create_box 1 box");
+    command("create_atoms 1 box");
+    END_HIDE_OUTPUT();
     ASSERT_EQ(lmp->domain->triclinic, 0);
 
     auto x = lmp->atom->x;
@@ -571,93 +534,93 @@ TEST_F(LatticeRegionTest, region_block_box)
 
 TEST_F(LatticeRegionTest, region_cone)
 {
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("lattice fcc 2.5 origin 0.5 0.5 0.5");
-    lmp->input->one("region box cone x 1.0 1.0 0.5 2.1 0.0 2.0");
-    lmp->input->one("create_box 1 box");
-    lmp->input->one("create_atoms 1 region box");
-    lmp->input->one("write_dump all atom init.lammpstrj");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("lattice fcc 2.5 origin 0.5 0.5 0.5");
+    command("region box cone x 1.0 1.0 0.5 2.1 0.0 2.0");
+    command("create_box 1 box");
+    command("create_atoms 1 region box");
+    command("write_dump all atom init.lammpstrj");
+    END_HIDE_OUTPUT();
     ASSERT_EQ(lmp->domain->triclinic, 0);
     ASSERT_EQ(lmp->atom->natoms, 42);
 }
 
 TEST_F(LatticeRegionTest, region_cylinder)
 {
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("lattice fcc 2.5 origin 0.5 0.5 0.5");
-    lmp->input->one("region box cylinder z 1.0 1.0 2.1 0.0 2.0 ");
-    lmp->input->one("create_box 1 box");
-    lmp->input->one("create_atoms 1 region box");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("lattice fcc 2.5 origin 0.5 0.5 0.5");
+    command("region box cylinder z 1.0 1.0 2.1 0.0 2.0 ");
+    command("create_box 1 box");
+    command("create_atoms 1 region box");
+    END_HIDE_OUTPUT();
     ASSERT_EQ(lmp->domain->triclinic, 0);
     ASSERT_EQ(lmp->atom->natoms, 114);
 }
 
 TEST_F(LatticeRegionTest, region_prism)
 {
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("lattice bcc 2.5 origin 0.75 0.75 0.75");
-    lmp->input->one("region box prism 0 2 0 2 0 2 0.5 0.0 0.0");
-    lmp->input->one("create_box 1 box");
-    lmp->input->one("create_atoms 1 box");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("lattice bcc 2.5 origin 0.75 0.75 0.75");
+    command("region box prism 0 2 0 2 0 2 0.5 0.0 0.0");
+    command("create_box 1 box");
+    command("create_atoms 1 box");
+    END_HIDE_OUTPUT();
     ASSERT_EQ(lmp->domain->triclinic, 1);
     ASSERT_EQ(lmp->atom->natoms, 16);
 }
 
 TEST_F(LatticeRegionTest, region_sphere)
 {
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("lattice fcc 2.5 origin 0.5 0.5 0.5");
-    lmp->input->one("region box sphere 1.0 1.0 1.0 1.1");
-    lmp->input->one("create_box 1 box");
-    lmp->input->one("create_atoms 1 region box");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("lattice fcc 2.5 origin 0.5 0.5 0.5");
+    command("region box sphere 1.0 1.0 1.0 1.1");
+    command("create_box 1 box");
+    command("create_atoms 1 region box");
+    END_HIDE_OUTPUT();
     ASSERT_EQ(lmp->domain->triclinic, 0);
     ASSERT_EQ(lmp->atom->natoms, 14);
 }
 
 TEST_F(LatticeRegionTest, region_union)
 {
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("lattice fcc 2.5 origin 0.5 0.5 0.5");
-    lmp->input->one("region part1 sphere 2.0 1.0 1.0 1.1");
-    lmp->input->one("region part2 block 0.0 2.0 0.0 2.0 0.0 2.0");
-    lmp->input->one("region box union 2 part1 part2");
-    lmp->input->one("create_box 1 box");
-    lmp->input->one("create_atoms 1 region box");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("lattice fcc 2.5 origin 0.5 0.5 0.5");
+    command("region part1 sphere 2.0 1.0 1.0 1.1");
+    command("region part2 block 0.0 2.0 0.0 2.0 0.0 2.0");
+    command("region box union 2 part1 part2");
+    command("create_box 1 box");
+    command("create_atoms 1 region box");
+    END_HIDE_OUTPUT();
     ASSERT_EQ(lmp->domain->triclinic, 0);
     ASSERT_EQ(lmp->atom->natoms, 67);
 }
 
 TEST_F(LatticeRegionTest, region_intersect)
 {
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("lattice fcc 2.5 origin 0.5 0.5 0.5");
-    lmp->input->one("region part1 sphere 2.0 1.0 1.0 1.8");
-    lmp->input->one("region part2 block 0.0 2.0 0.0 2.0 0.0 2.0");
-    lmp->input->one("region box intersect 2 part1 part2");
-    lmp->input->one("create_box 1 box");
-    lmp->input->one("create_atoms 1 region box");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("lattice fcc 2.5 origin 0.5 0.5 0.5");
+    command("region part1 sphere 2.0 1.0 1.0 1.8");
+    command("region part2 block 0.0 2.0 0.0 2.0 0.0 2.0");
+    command("region box intersect 2 part1 part2");
+    command("create_box 1 box");
+    command("create_atoms 1 region box");
+    END_HIDE_OUTPUT();
     ASSERT_EQ(lmp->domain->triclinic, 0);
     ASSERT_EQ(lmp->atom->natoms, 21);
 }
 
 TEST_F(LatticeRegionTest, region_plane)
 {
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("lattice fcc 2.5 origin 0.5 0.5 0.5");
-    lmp->input->one("region box block 0.0 2.0 0.0 2.0 0.0 2.0");
-    lmp->input->one("region part1 plane 0.5 1.0 0.0  0.75 0.0 0.0");
-    lmp->input->one("region part2 plane 1.5 1.0 0.0  0.75 0.0 0.0 side out");
-    lmp->input->one("region atoms intersect 2 part1 part2");
-    lmp->input->one("create_box 1 box");
-    lmp->input->one("create_atoms 1 region atoms");
-    lmp->input->one("write_dump all atom init.lammpstrj");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("lattice fcc 2.5 origin 0.5 0.5 0.5");
+    command("region box block 0.0 2.0 0.0 2.0 0.0 2.0");
+    command("region part1 plane 0.5 1.0 0.0  0.75 0.0 0.0");
+    command("region part2 plane 1.5 1.0 0.0  0.75 0.0 0.0 side out");
+    command("region atoms intersect 2 part1 part2");
+    command("create_box 1 box");
+    command("create_atoms 1 region atoms");
+    command("write_dump all atom init.lammpstrj");
+    END_HIDE_OUTPUT();
     ASSERT_EQ(lmp->domain->triclinic, 0);
     ASSERT_EQ(lmp->atom->natoms, 16);
 }
@@ -669,7 +632,7 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (have_openmpi && !LAMMPS_NS::Info::has_exceptions())
+    if (Info::get_mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
         std::cout << "Warning: using OpenMPI without exceptions. "
                      "Death tests will be skipped\n";
 
diff --git a/unittest/commands/test_reset_ids.cpp b/unittest/commands/test_reset_ids.cpp
index 71a68a0a00..694fc9ac77 100644
--- a/unittest/commands/test_reset_ids.cpp
+++ b/unittest/commands/test_reset_ids.cpp
@@ -21,6 +21,7 @@
 #include "utils.h"
 #include "gmock/gmock.h"
 #include "gtest/gtest.h"
+#include "../testing/core.h"
 
 #include <cstdio>
 #include <mpi.h>
@@ -28,12 +29,6 @@
 // whether to print verbose output (i.e. not capturing LAMMPS screen output).
 bool verbose = false;
 
-#if defined(OMPI_MAJOR_VERSION)
-const bool have_openmpi = true;
-#else
-const bool have_openmpi = false;
-#endif
-
 using LAMMPS_NS::utils::split_words;
 
 namespace LAMMPS_NS {
@@ -41,49 +36,22 @@ using ::testing::MatchesRegex;
 
 #define GETIDX(i) lmp->atom->map(i)
 
-#define TEST_FAILURE(errmsg, ...)                                 \
-    if (Info::has_exceptions()) {                                 \
-        ::testing::internal::CaptureStdout();                     \
-        ASSERT_ANY_THROW({__VA_ARGS__});                          \
-        auto mesg = ::testing::internal::GetCapturedStdout();     \
-        ASSERT_THAT(mesg, MatchesRegex(errmsg));                  \
-    } else {                                                      \
-        if (!have_openmpi) {                                      \
-            ::testing::internal::CaptureStdout();                 \
-            ASSERT_DEATH({__VA_ARGS__}, "");                      \
-            auto mesg = ::testing::internal::GetCapturedStdout(); \
-            ASSERT_THAT(mesg, MatchesRegex(errmsg));              \
-        }                                                         \
-    }
 
 #define STRINGIFY(val) XSTR(val)
 #define XSTR(val) #val
 
-class ResetIDsTest : public ::testing::Test {
+class ResetIDsTest : public LAMMPSTest {
 protected:
-    LAMMPS *lmp;
-
     void SetUp() override
     {
-        const char *args[] = {"ResetIDsTest", "-log", "none", "-nocite", "-echo", "screen"};
-        char **argv        = (char **)args;
-        int argc           = sizeof(args) / sizeof(char *);
-        if (!verbose) ::testing::internal::CaptureStdout();
-        lmp        = new LAMMPS(argc, argv, MPI_COMM_WORLD);
-        Info *info = new Info(lmp);
+        testbinary = "ResetIDsTest";
+        LAMMPSTest::SetUp();
         if (info->has_style("atom", "full")) {
-            lmp->input->one("variable input_dir index " STRINGIFY(TEST_INPUT_FOLDER));
-            lmp->input->one("include ${input_dir}/in.fourmol");
+            BEGIN_HIDE_OUTPUT();
+            command("variable input_dir index " STRINGIFY(TEST_INPUT_FOLDER));
+            command("include ${input_dir}/in.fourmol");
+            END_HIDE_OUTPUT();
         }
-        delete info;
-        if (!verbose) ::testing::internal::GetCapturedStdout();
-    }
-
-    void TearDown() override
-    {
-        if (!verbose) ::testing::internal::CaptureStdout();
-        delete lmp;
-        if (!verbose) ::testing::internal::GetCapturedStdout();
     }
 };
 
@@ -124,9 +92,9 @@ TEST_F(ResetIDsTest, MolIDAll)
 
     // the original data file has two different molecule IDs
     // for two residues of the same molecule/fragment.
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("reset_mol_ids all");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("reset_mol_ids all");
+    END_HIDE_OUTPUT();
 
     ASSERT_EQ(molid[GETIDX(1)], 1);
     ASSERT_EQ(molid[GETIDX(2)], 1);
@@ -166,12 +134,12 @@ TEST_F(ResetIDsTest, DeletePlusAtomID)
     auto molid = lmp->atom->molecule;
 
     // delete two water molecules
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("group allwater molecule 3:6");
-    lmp->input->one("group twowater molecule 4:6:2");
-    lmp->input->one("delete_atoms group twowater compress no bond yes");
-    lmp->input->one("reset_mol_ids all");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("group allwater molecule 3:6");
+    command("group twowater molecule 4:6:2");
+    command("delete_atoms group twowater compress no bond yes");
+    command("reset_mol_ids all");
+    END_HIDE_OUTPUT();
     ASSERT_EQ(lmp->atom->natoms, 23);
     ASSERT_EQ(lmp->atom->map_tag_max, 26);
 
@@ -228,9 +196,9 @@ TEST_F(ResetIDsTest, DeletePlusAtomID)
     ASSERT_GE(GETIDX(25), 0);
     ASSERT_GE(GETIDX(26), 0);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("reset_atom_ids");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("reset_atom_ids");
+    END_HIDE_OUTPUT();
 
     ASSERT_EQ(lmp->atom->map_tag_max, 23);
     for (int i = 1; i <= 23; ++i)
@@ -244,11 +212,11 @@ TEST_F(ResetIDsTest, PartialOffset)
     auto molid = lmp->atom->molecule;
 
     // delete two water molecules
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("group allwater molecule 3:6");
-    lmp->input->one("group nowater subtract all allwater");
-    lmp->input->one("reset_mol_ids allwater offset 4");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("group allwater molecule 3:6");
+    command("group nowater subtract all allwater");
+    command("reset_mol_ids allwater offset 4");
+    END_HIDE_OUTPUT();
     ASSERT_EQ(lmp->atom->natoms, 29);
     ASSERT_EQ(lmp->atom->map_tag_max, 29);
 
@@ -282,9 +250,9 @@ TEST_F(ResetIDsTest, PartialOffset)
     ASSERT_EQ(molid[GETIDX(28)], 8);
     ASSERT_EQ(molid[GETIDX(29)], 8);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("reset_mol_ids nowater offset 0");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("reset_mol_ids nowater offset 0");
+    END_HIDE_OUTPUT();
 
     ASSERT_EQ(molid[GETIDX(1)], 1);
     ASSERT_EQ(molid[GETIDX(2)], 1);
@@ -324,13 +292,13 @@ TEST_F(ResetIDsTest, DeleteAdd)
     auto molid = lmp->atom->molecule;
 
     // delete two water molecules
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("group allwater molecule 3:6");
-    lmp->input->one("group twowater molecule 4:6:2");
-    lmp->input->one("group nowater subtract all allwater");
-    lmp->input->one("delete_atoms group twowater compress no bond yes mol yes");
-    lmp->input->one("reset_mol_ids allwater");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("group allwater molecule 3:6");
+    command("group twowater molecule 4:6:2");
+    command("group nowater subtract all allwater");
+    command("delete_atoms group twowater compress no bond yes mol yes");
+    command("reset_mol_ids allwater");
+    END_HIDE_OUTPUT();
     ASSERT_EQ(lmp->atom->natoms, 23);
     ASSERT_EQ(lmp->atom->map_tag_max, 26);
 
@@ -387,17 +355,17 @@ TEST_F(ResetIDsTest, DeleteAdd)
     ASSERT_GE(GETIDX(25), 0);
     ASSERT_GE(GETIDX(26), 0);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("reset_atom_ids sort yes");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("reset_atom_ids sort yes");
+    END_HIDE_OUTPUT();
 
     ASSERT_EQ(lmp->atom->map_tag_max, 23);
     for (int i = 1; i <= 23; ++i)
         ASSERT_GE(GETIDX(i), 0);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("reset_mol_ids nowater offset 1");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("reset_mol_ids nowater offset 1");
+    END_HIDE_OUTPUT();
 
     ASSERT_EQ(molid[GETIDX(1)], 2);
     ASSERT_EQ(molid[GETIDX(2)], 2);
@@ -423,13 +391,13 @@ TEST_F(ResetIDsTest, DeleteAdd)
     ASSERT_EQ(molid[GETIDX(22)], 4);
     ASSERT_EQ(molid[GETIDX(23)], 4);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("create_atoms 1 single 0.0 0.0 0.0");
-    lmp->input->one("create_atoms 2 single 1.0 0.0 0.0");
-    lmp->input->one("create_atoms 3 single 2.0 0.0 0.0");
-    lmp->input->one("create_atoms 4 single 3.0 0.0 0.0");
-    lmp->input->one("reset_mol_ids all single yes");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("create_atoms 1 single 0.0 0.0 0.0");
+    command("create_atoms 2 single 1.0 0.0 0.0");
+    command("create_atoms 3 single 2.0 0.0 0.0");
+    command("create_atoms 4 single 3.0 0.0 0.0");
+    command("reset_mol_ids all single yes");
+    END_HIDE_OUTPUT();
     ASSERT_EQ(lmp->atom->natoms, 27);
     ASSERT_EQ(lmp->atom->map_tag_max, 27);
 
@@ -441,9 +409,9 @@ TEST_F(ResetIDsTest, DeleteAdd)
     ASSERT_EQ(molid[GETIDX(26)], 6);
     ASSERT_EQ(molid[GETIDX(27)], 7);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("reset_mol_ids all single no");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("reset_mol_ids all single no");
+    END_HIDE_OUTPUT();
 
     ASSERT_EQ(molid[GETIDX(21)], 3);
     ASSERT_EQ(molid[GETIDX(22)], 3);
@@ -453,9 +421,9 @@ TEST_F(ResetIDsTest, DeleteAdd)
     ASSERT_EQ(molid[GETIDX(26)], 0);
     ASSERT_EQ(molid[GETIDX(27)], 0);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("reset_mol_ids all compress no single yes");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("reset_mol_ids all compress no single yes");
+    END_HIDE_OUTPUT();
 
     ASSERT_EQ(molid[GETIDX(21)], 21);
     ASSERT_EQ(molid[GETIDX(22)], 21);
@@ -471,23 +439,21 @@ TEST_F(ResetIDsTest, TopologyData)
     if (lmp->atom->natoms == 0) GTEST_SKIP();
 
     // delete two water molecules
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("group allwater molecule 3:6");
-    lmp->input->one("group twowater molecule 4:6:2");
-    lmp->input->one("group nowater subtract all allwater");
-    lmp->input->one("delete_atoms group twowater compress no bond yes mol yes");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("group allwater molecule 3:6");
+    command("group twowater molecule 4:6:2");
+    command("group nowater subtract all allwater");
+    command("delete_atoms group twowater compress no bond yes mol yes");
+    END_HIDE_OUTPUT();
     ASSERT_EQ(lmp->atom->natoms, 23);
     ASSERT_EQ(lmp->atom->map_tag_max, 26);
 
-    auto num_bond     = lmp->atom->num_bond;
-    auto num_angle    = lmp->atom->num_angle;
-    auto num_dihedral = lmp->atom->num_dihedral;
-    auto num_improper = lmp->atom->num_improper;
-    auto bond_atom    = lmp->atom->bond_atom;
-    auto angle_atom1  = lmp->atom->angle_atom1;
-    auto angle_atom2  = lmp->atom->angle_atom2;
-    auto angle_atom3  = lmp->atom->angle_atom3;
+    auto num_bond    = lmp->atom->num_bond;
+    auto num_angle   = lmp->atom->num_angle;
+    auto bond_atom   = lmp->atom->bond_atom;
+    auto angle_atom1 = lmp->atom->angle_atom1;
+    auto angle_atom2 = lmp->atom->angle_atom2;
+    auto angle_atom3 = lmp->atom->angle_atom3;
     ASSERT_EQ(num_bond[GETIDX(1)], 2);
     ASSERT_EQ(bond_atom[GETIDX(1)][0], 2);
     ASSERT_EQ(bond_atom[GETIDX(1)][1], 3);
@@ -562,18 +528,16 @@ TEST_F(ResetIDsTest, TopologyData)
     ASSERT_EQ(angle_atom2[GETIDX(24)][0], 24);
     ASSERT_EQ(angle_atom3[GETIDX(24)][0], 26);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("reset_atom_ids sort yes");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("reset_atom_ids sort yes");
+    END_HIDE_OUTPUT();
 
-    num_bond     = lmp->atom->num_bond;
-    num_angle    = lmp->atom->num_angle;
-    num_dihedral = lmp->atom->num_dihedral;
-    num_improper = lmp->atom->num_improper;
-    bond_atom    = lmp->atom->bond_atom;
-    angle_atom1  = lmp->atom->angle_atom1;
-    angle_atom2  = lmp->atom->angle_atom2;
-    angle_atom3  = lmp->atom->angle_atom3;
+    num_bond    = lmp->atom->num_bond;
+    num_angle   = lmp->atom->num_angle;
+    bond_atom   = lmp->atom->bond_atom;
+    angle_atom1 = lmp->atom->angle_atom1;
+    angle_atom2 = lmp->atom->angle_atom2;
+    angle_atom3 = lmp->atom->angle_atom3;
     ASSERT_EQ(num_bond[GETIDX(1)], 2);
     ASSERT_EQ(bond_atom[GETIDX(1)][0], 3);
     ASSERT_EQ(bond_atom[GETIDX(1)][1], 2);
@@ -662,61 +626,60 @@ TEST_F(ResetIDsTest, DeathTests)
 {
     if (lmp->atom->natoms == 0) GTEST_SKIP();
 
-    TEST_FAILURE(".*ERROR: Illegal reset_mol_ids command.*", lmp->input->one("reset_mol_ids"););
+    TEST_FAILURE(".*ERROR: Illegal reset_mol_ids command.*", command("reset_mol_ids"););
     TEST_FAILURE(".*ERROR: Illegal reset_mol_ids command.*",
-                 lmp->input->one("reset_mol_ids all offset 1 1"););
+                 command("reset_mol_ids all offset 1 1"););
     TEST_FAILURE(".*ERROR: Illegal reset_mol_ids command.*",
-                 lmp->input->one("reset_mol_ids all offset -2"););
+                 command("reset_mol_ids all offset -2"););
+    TEST_FAILURE(".*ERROR on proc 0: Expected integer.*", command("reset_mol_ids all offset xxx"););
     TEST_FAILURE(".*ERROR on proc 0: Expected integer.*",
-                 lmp->input->one("reset_mol_ids all offset xxx"););
-    TEST_FAILURE(".*ERROR on proc 0: Expected integer.*",
-                 lmp->input->one("reset_mol_ids all compress yes single no offset xxx"););
+                 command("reset_mol_ids all compress yes single no offset xxx"););
+    TEST_FAILURE(".*ERROR: Illegal reset_mol_ids command.*", command("reset_mol_ids all offset"););
     TEST_FAILURE(".*ERROR: Illegal reset_mol_ids command.*",
-                 lmp->input->one("reset_mol_ids all offset"););
-    TEST_FAILURE(".*ERROR: Illegal reset_mol_ids command.*",
-                 lmp->input->one("reset_mol_ids all compress"););
+                 command("reset_mol_ids all compress"););
 
     TEST_FAILURE(".*ERROR: Illegal reset_mol_ids command.*",
-                 lmp->input->one("reset_mol_ids all compress xxx"););
+                 command("reset_mol_ids all compress xxx"););
+    TEST_FAILURE(".*ERROR: Illegal reset_mol_ids command.*", command("reset_mol_ids all single"););
     TEST_FAILURE(".*ERROR: Illegal reset_mol_ids command.*",
-                 lmp->input->one("reset_mol_ids all single"););
-    TEST_FAILURE(".*ERROR: Illegal reset_mol_ids command.*",
-                 lmp->input->one("reset_mol_ids all single xxx"););
+                 command("reset_mol_ids all single xxx"););
 }
 
-TEST(ResetMolIds, CMDFail)
-{
-    LAMMPS *lmp;
-    const char *args[] = {"ResetIDsTest", "-log", "none", "-nocite", "-echo", "screen"};
-    char **argv        = (char **)args;
-    int argc           = sizeof(args) / sizeof(char *);
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
-    if (!verbose) ::testing::internal::GetCapturedStdout();
-
-    TEST_FAILURE(".*ERROR: Reset_mol_ids command before simulation box is.*",
-                 lmp->input->one("reset_mol_ids all"););
-
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("atom_modify id no");
-    lmp->input->one("region box block 0 1 0 1 0 1");
-    lmp->input->one("create_box 1 box");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
-    TEST_FAILURE(".*ERROR: Cannot use reset_mol_ids unless.*",
-                 lmp->input->one("reset_mol_ids all"););
-
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("clear");
-    lmp->input->one("region box block 0 1 0 1 0 1");
-    lmp->input->one("create_box 1 box");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
-    TEST_FAILURE(".*ERROR: Can only use reset_mol_ids.*", lmp->input->one("reset_mol_ids all"););
-
-    if (!verbose) ::testing::internal::CaptureStdout();
-    delete lmp;
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+class ResetMolIDsTest : public LAMMPSTest {
+protected:
+    void SetUp() override
+    {
+        testbinary = "ResetIDsTest";
+        LAMMPSTest::SetUp();
+    }
 };
 
+TEST_F(ResetMolIDsTest, FailBeforeBox)
+{
+    TEST_FAILURE(".*ERROR: Reset_mol_ids command before simulation box is.*",
+                 command("reset_mol_ids all"););
+}
+
+TEST_F(ResetMolIDsTest, FailMissingId)
+{
+    BEGIN_HIDE_OUTPUT();
+    command("atom_modify id no");
+    command("region box block 0 1 0 1 0 1");
+    command("create_box 1 box");
+    END_HIDE_OUTPUT();
+    TEST_FAILURE(".*ERROR: Cannot use reset_mol_ids unless.*", command("reset_mol_ids all"););
+}
+
+TEST_F(ResetMolIDsTest, FailOnlyMolecular)
+{
+    BEGIN_HIDE_OUTPUT();
+    command("clear");
+    command("region box block 0 1 0 1 0 1");
+    command("create_box 1 box");
+    END_HIDE_OUTPUT();
+    TEST_FAILURE(".*ERROR: Can only use reset_mol_ids.*", command("reset_mol_ids all"););
+}
+
 } // namespace LAMMPS_NS
 
 int main(int argc, char **argv)
@@ -724,7 +687,7 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (have_openmpi && !LAMMPS_NS::Info::has_exceptions())
+    if (Info::get_mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
         std::cout << "Warning: using OpenMPI without exceptions. "
                      "Death tests will be skipped\n";
 
diff --git a/unittest/commands/test_simple_commands.cpp b/unittest/commands/test_simple_commands.cpp
index 644f7071ad..e8cebe98e2 100644
--- a/unittest/commands/test_simple_commands.cpp
+++ b/unittest/commands/test_simple_commands.cpp
@@ -13,16 +13,18 @@
 
 #include "lammps.h"
 
+#include "citeme.h"
 #include "force.h"
 #include "info.h"
 #include "input.h"
 #include "output.h"
 #include "update.h"
 #include "utils.h"
+#include "variable.h"
 
-#include "fmt/format.h"
 #include "gmock/gmock.h"
 #include "gtest/gtest.h"
+#include "../testing/core.h"
 
 #include <cstdio>
 #include <cstring>
@@ -33,11 +35,6 @@
 // whether to print verbose output (i.e. not capturing LAMMPS screen output).
 bool verbose = false;
 
-#if defined(OMPI_MAJOR_VERSION)
-const bool have_openmpi = true;
-#else
-const bool have_openmpi = false;
-#endif
 
 using LAMMPS_NS::utils::split_words;
 
@@ -46,46 +43,12 @@ using ::testing::ExitedWithCode;
 using ::testing::MatchesRegex;
 using ::testing::StrEq;
 
-#define TEST_FAILURE(errmsg, ...)                                 \
-    if (Info::has_exceptions()) {                                 \
-        ::testing::internal::CaptureStdout();                     \
-        ASSERT_ANY_THROW({__VA_ARGS__});                          \
-        auto mesg = ::testing::internal::GetCapturedStdout();     \
-        ASSERT_THAT(mesg, MatchesRegex(errmsg));                  \
-    } else {                                                      \
-        if (!have_openmpi) {                                      \
-            ::testing::internal::CaptureStdout();                 \
-            ASSERT_DEATH({__VA_ARGS__}, "");                      \
-            auto mesg = ::testing::internal::GetCapturedStdout(); \
-            ASSERT_THAT(mesg, MatchesRegex(errmsg));              \
-        }                                                         \
-    }
-
-class SimpleCommandsTest : public ::testing::Test {
-protected:
-    LAMMPS *lmp;
-
-    void SetUp() override
-    {
-        const char *args[] = {"SimpleCommandsTest", "-log", "none", "-echo", "screen", "-nocite"};
-        char **argv        = (char **)args;
-        int argc           = sizeof(args) / sizeof(char *);
-        if (!verbose) ::testing::internal::CaptureStdout();
-        lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
-        if (!verbose) ::testing::internal::GetCapturedStdout();
-    }
-
-    void TearDown() override
-    {
-        if (!verbose) ::testing::internal::CaptureStdout();
-        delete lmp;
-        if (!verbose) ::testing::internal::GetCapturedStdout();
-    }
+class SimpleCommandsTest : public LAMMPSTest {
 };
 
 TEST_F(SimpleCommandsTest, UnknownCommand)
 {
-    TEST_FAILURE(".*ERROR: Unknown command.*", lmp->input->one("XXX one two"););
+    TEST_FAILURE(".*ERROR: Unknown command.*", command("XXX one two"););
 }
 
 TEST_F(SimpleCommandsTest, Echo)
@@ -93,47 +56,47 @@ TEST_F(SimpleCommandsTest, Echo)
     ASSERT_EQ(lmp->input->echo_screen, 1);
     ASSERT_EQ(lmp->input->echo_log, 0);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("echo none");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("echo none");
+    END_HIDE_OUTPUT();
     ASSERT_EQ(lmp->input->echo_screen, 0);
     ASSERT_EQ(lmp->input->echo_log, 0);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("echo both");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("echo both");
+    END_HIDE_OUTPUT();
     ASSERT_EQ(lmp->input->echo_screen, 1);
     ASSERT_EQ(lmp->input->echo_log, 1);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("echo screen");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("echo screen");
+    END_HIDE_OUTPUT();
     ASSERT_EQ(lmp->input->echo_screen, 1);
     ASSERT_EQ(lmp->input->echo_log, 0);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("echo log");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("echo log");
+    END_HIDE_OUTPUT();
     ASSERT_EQ(lmp->input->echo_screen, 0);
     ASSERT_EQ(lmp->input->echo_log, 1);
 
-    TEST_FAILURE(".*ERROR: Illegal echo command.*", lmp->input->one("echo"););
-    TEST_FAILURE(".*ERROR: Illegal echo command.*", lmp->input->one("echo xxx"););
+    TEST_FAILURE(".*ERROR: Illegal echo command.*", command("echo"););
+    TEST_FAILURE(".*ERROR: Illegal echo command.*", command("echo xxx"););
 }
 
 TEST_F(SimpleCommandsTest, Log)
 {
     ASSERT_EQ(lmp->logfile, nullptr);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("log simple_command_test.log");
-    lmp->input->one("print 'test1'");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("log simple_command_test.log");
+    command("print 'test1'");
+    END_HIDE_OUTPUT();
     ASSERT_NE(lmp->logfile, nullptr);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("log none");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("log none");
+    END_HIDE_OUTPUT();
     ASSERT_EQ(lmp->logfile, nullptr);
 
     std::string text;
@@ -143,14 +106,14 @@ TEST_F(SimpleCommandsTest, Log)
     in.close();
     ASSERT_THAT(text, StrEq("test1"));
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("log simple_command_test.log append");
-    lmp->input->one("print 'test2'");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("log simple_command_test.log append");
+    command("print 'test2'");
+    END_HIDE_OUTPUT();
     ASSERT_NE(lmp->logfile, nullptr);
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("log none");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("log none");
+    END_HIDE_OUTPUT();
     ASSERT_EQ(lmp->logfile, nullptr);
 
     in.open("simple_command_test.log");
@@ -161,7 +124,7 @@ TEST_F(SimpleCommandsTest, Log)
     in.close();
     remove("simple_command_test.log");
 
-    TEST_FAILURE(".*ERROR: Illegal log command.*", lmp->input->one("log"););
+    TEST_FAILURE(".*ERROR: Illegal log command.*", command("log"););
 }
 
 TEST_F(SimpleCommandsTest, Newton)
@@ -169,59 +132,79 @@ TEST_F(SimpleCommandsTest, Newton)
     // default setting is "on" for both
     ASSERT_EQ(lmp->force->newton_pair, 1);
     ASSERT_EQ(lmp->force->newton_bond, 1);
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("newton off");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("newton off");
+    END_HIDE_OUTPUT();
     ASSERT_EQ(lmp->force->newton_pair, 0);
     ASSERT_EQ(lmp->force->newton_bond, 0);
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("newton on off");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("newton on off");
+    END_HIDE_OUTPUT();
     ASSERT_EQ(lmp->force->newton_pair, 1);
     ASSERT_EQ(lmp->force->newton_bond, 0);
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("newton off on");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("newton off on");
+    END_HIDE_OUTPUT();
     ASSERT_EQ(lmp->force->newton_pair, 0);
     ASSERT_EQ(lmp->force->newton_bond, 1);
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("newton on");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("newton on");
+    END_HIDE_OUTPUT();
     ASSERT_EQ(lmp->force->newton_pair, 1);
     ASSERT_EQ(lmp->force->newton_bond, 1);
 }
 
+TEST_F(SimpleCommandsTest, Partition)
+{
+    BEGIN_HIDE_OUTPUT();
+    command("echo none");
+    END_HIDE_OUTPUT();
+    TEST_FAILURE(".*ERROR: Illegal partition command .*", command("partition xxx 1 echo none"););
+    TEST_FAILURE(".*ERROR: Numeric index 2 is out of bounds.*",
+                 command("partition yes 2 echo none"););
+
+    BEGIN_CAPTURE_OUTPUT();
+    command("partition yes 1 print 'test'");
+    auto text = END_CAPTURE_OUTPUT();
+    ASSERT_THAT(text, StrEq("test\n"));
+
+    BEGIN_CAPTURE_OUTPUT();
+    command("partition no 1 print 'test'");
+    text = END_CAPTURE_OUTPUT();
+    ASSERT_THAT(text, StrEq(""));
+}
+
 TEST_F(SimpleCommandsTest, Quit)
 {
-    ::testing::internal::CaptureStdout();
-    lmp->input->one("echo none");
-    ::testing::internal::GetCapturedStdout();
-    TEST_FAILURE(".*ERROR: Expected integer .*", lmp->input->one("quit xxx"););
+    BEGIN_HIDE_OUTPUT();
+    command("echo none");
+    END_HIDE_OUTPUT();
+    TEST_FAILURE(".*ERROR: Expected integer .*", command("quit xxx"););
 
     // the following tests must be skipped with OpenMPI due to using threads
-    if (have_openmpi) GTEST_SKIP();
-    ASSERT_EXIT(lmp->input->one("quit"), ExitedWithCode(0), "");
-    ASSERT_EXIT(lmp->input->one("quit 9"), ExitedWithCode(9), "");
+    if (Info::get_mpi_vendor() == "Open MPI") GTEST_SKIP();
+    ASSERT_EXIT(command("quit"), ExitedWithCode(0), "");
+    ASSERT_EXIT(command("quit 9"), ExitedWithCode(9), "");
 }
 
 TEST_F(SimpleCommandsTest, ResetTimestep)
 {
     ASSERT_EQ(lmp->update->ntimestep, 0);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("reset_timestep 10");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("reset_timestep 10");
+    END_HIDE_OUTPUT();
     ASSERT_EQ(lmp->update->ntimestep, 10);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("reset_timestep 0");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("reset_timestep 0");
+    END_HIDE_OUTPUT();
     ASSERT_EQ(lmp->update->ntimestep, 0);
 
-    TEST_FAILURE(".*ERROR: Timestep must be >= 0.*", lmp->input->one("reset_timestep -10"););
-    TEST_FAILURE(".*ERROR: Illegal reset_timestep .*", lmp->input->one("reset_timestep"););
-    TEST_FAILURE(".*ERROR: Illegal reset_timestep .*", lmp->input->one("reset_timestep 10 10"););
-    TEST_FAILURE(".*ERROR: Expected integer .*", lmp->input->one("reset_timestep xxx"););
+    TEST_FAILURE(".*ERROR: Timestep must be >= 0.*", command("reset_timestep -10"););
+    TEST_FAILURE(".*ERROR: Illegal reset_timestep .*", command("reset_timestep"););
+    TEST_FAILURE(".*ERROR: Illegal reset_timestep .*", command("reset_timestep 10 10"););
+    TEST_FAILURE(".*ERROR: Expected integer .*", command("reset_timestep xxx"););
 }
 
 TEST_F(SimpleCommandsTest, Suffix)
@@ -230,93 +213,92 @@ TEST_F(SimpleCommandsTest, Suffix)
     ASSERT_EQ(lmp->suffix, nullptr);
     ASSERT_EQ(lmp->suffix2, nullptr);
 
-    TEST_FAILURE(".*ERROR: May only enable suffixes after defining one.*",
-                 lmp->input->one("suffix on"););
+    TEST_FAILURE(".*ERROR: May only enable suffixes after defining one.*", command("suffix on"););
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("suffix one");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("suffix one");
+    END_HIDE_OUTPUT();
     ASSERT_THAT(lmp->suffix, StrEq("one"));
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("suffix hybrid two three");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("suffix hybrid two three");
+    END_HIDE_OUTPUT();
     ASSERT_THAT(lmp->suffix, StrEq("two"));
     ASSERT_THAT(lmp->suffix2, StrEq("three"));
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("suffix four");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("suffix four");
+    END_HIDE_OUTPUT();
     ASSERT_THAT(lmp->suffix, StrEq("four"));
     ASSERT_EQ(lmp->suffix2, nullptr);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("suffix off");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("suffix off");
+    END_HIDE_OUTPUT();
     ASSERT_EQ(lmp->suffix_enable, 0);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("suffix on");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("suffix on");
+    END_HIDE_OUTPUT();
     ASSERT_EQ(lmp->suffix_enable, 1);
 
-    TEST_FAILURE(".*ERROR: Illegal suffix command.*", lmp->input->one("suffix"););
-    TEST_FAILURE(".*ERROR: Illegal suffix command.*", lmp->input->one("suffix hybrid"););
-    TEST_FAILURE(".*ERROR: Illegal suffix command.*", lmp->input->one("suffix hybrid one"););
+    TEST_FAILURE(".*ERROR: Illegal suffix command.*", command("suffix"););
+    TEST_FAILURE(".*ERROR: Illegal suffix command.*", command("suffix hybrid"););
+    TEST_FAILURE(".*ERROR: Illegal suffix command.*", command("suffix hybrid one"););
 }
 
 TEST_F(SimpleCommandsTest, Thermo)
 {
     ASSERT_EQ(lmp->output->thermo_every, 0);
     ASSERT_EQ(lmp->output->var_thermo, nullptr);
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("thermo 2");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("thermo 2");
+    END_HIDE_OUTPUT();
     ASSERT_EQ(lmp->output->thermo_every, 2);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("variable step equal logfreq(10,3,10)");
-    lmp->input->one("thermo v_step");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("variable step equal logfreq(10,3,10)");
+    command("thermo v_step");
+    END_HIDE_OUTPUT();
     ASSERT_THAT(lmp->output->var_thermo, StrEq("step"));
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("thermo 10");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("thermo 10");
+    END_HIDE_OUTPUT();
     ASSERT_EQ(lmp->output->thermo_every, 10);
     ASSERT_EQ(lmp->output->var_thermo, nullptr);
 
-    TEST_FAILURE(".*ERROR: Illegal thermo command.*", lmp->input->one("thermo"););
-    TEST_FAILURE(".*ERROR: Illegal thermo command.*", lmp->input->one("thermo -1"););
-    TEST_FAILURE(".*ERROR: Expected integer.*", lmp->input->one("thermo xxx"););
+    TEST_FAILURE(".*ERROR: Illegal thermo command.*", command("thermo"););
+    TEST_FAILURE(".*ERROR: Illegal thermo command.*", command("thermo -1"););
+    TEST_FAILURE(".*ERROR: Expected integer.*", command("thermo xxx"););
 }
 
 TEST_F(SimpleCommandsTest, TimeStep)
 {
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("timestep 1");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("timestep 1");
+    END_HIDE_OUTPUT();
     ASSERT_EQ(lmp->update->dt, 1.0);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("timestep 0.1");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("timestep 0.1");
+    END_HIDE_OUTPUT();
     ASSERT_EQ(lmp->update->dt, 0.1);
 
     // zero timestep is legal and works (atoms don't move)
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("timestep 0.0");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("timestep 0.0");
+    END_HIDE_OUTPUT();
     ASSERT_EQ(lmp->update->dt, 0.0);
 
     // negative timestep also creates a viable MD.
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("timestep -0.1");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("timestep -0.1");
+    END_HIDE_OUTPUT();
     ASSERT_EQ(lmp->update->dt, -0.1);
 
-    TEST_FAILURE(".*ERROR: Illegal timestep command.*", lmp->input->one("timestep"););
-    TEST_FAILURE(".*ERROR: Expected floating point.*", lmp->input->one("timestep xxx"););
+    TEST_FAILURE(".*ERROR: Illegal timestep command.*", command("timestep"););
+    TEST_FAILURE(".*ERROR: Expected floating point.*", command("timestep xxx"););
 }
 
 TEST_F(SimpleCommandsTest, Units)
@@ -328,46 +310,160 @@ TEST_F(SimpleCommandsTest, Units)
 
     ASSERT_THAT(lmp->update->unit_style, StrEq("lj"));
     for (std::size_t i = 0; i < num; ++i) {
-        if (!verbose) ::testing::internal::CaptureStdout();
-        lmp->input->one(fmt::format("units {}", names[i]));
-        if (!verbose) ::testing::internal::GetCapturedStdout();
+        BEGIN_HIDE_OUTPUT();
+        command(fmt::format("units {}", names[i]));
+        END_HIDE_OUTPUT();
         ASSERT_THAT(lmp->update->unit_style, StrEq(names[i]));
         ASSERT_EQ(lmp->update->dt, dt[i]);
     }
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("clear");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("clear");
+    END_HIDE_OUTPUT();
     ASSERT_THAT(lmp->update->unit_style, StrEq("lj"));
 
-    TEST_FAILURE(".*ERROR: Illegal units command.*", lmp->input->one("units unknown"););
+    TEST_FAILURE(".*ERROR: Illegal units command.*", command("units unknown"););
 }
 
+#if defined(LMP_PLUGIN)
+TEST_F(SimpleCommandsTest, Plugin)
+{
+    std::string loadfmt("plugin load {}plugin.so");
+    ::testing::internal::CaptureStdout();
+    lmp->input->one(fmt::format(loadfmt, "hello"));
+    auto text = ::testing::internal::GetCapturedStdout();
+    if (verbose) std::cout << text;
+    ASSERT_THAT(text, MatchesRegex(".*Loading plugin: Hello world command.*"));
+
+    ::testing::internal::CaptureStdout();
+    lmp->input->one(fmt::format(loadfmt, "xxx"));
+    text = ::testing::internal::GetCapturedStdout();
+    if (verbose) std::cout << text;
+    ASSERT_THAT(text, MatchesRegex(".*Open of file xxx.* failed.*"));
+
+    ::testing::internal::CaptureStdout();
+    lmp->input->one(fmt::format(loadfmt, "nve2"));
+    text = ::testing::internal::GetCapturedStdout();
+    if (verbose) std::cout << text;
+    ASSERT_THAT(text, MatchesRegex(".*Loading plugin: NVE2 variant fix style.*"));
+    ::testing::internal::CaptureStdout();
+    lmp->input->one("plugin list");
+    text = ::testing::internal::GetCapturedStdout();
+    if (verbose) std::cout << text;
+    ASSERT_THAT(text, MatchesRegex(".*1: command style plugin hello"
+                                   ".*2: fix style plugin nve2.*"));
+
+    ::testing::internal::CaptureStdout();
+    lmp->input->one(fmt::format(loadfmt, "hello"));
+    text = ::testing::internal::GetCapturedStdout();
+    if (verbose) std::cout << text;
+    ASSERT_THAT(text, MatchesRegex(".*Ignoring load of command style hello: "
+                                   "must unload existing hello plugin.*"));
+
+    ::testing::internal::CaptureStdout();
+    lmp->input->one("plugin unload command hello");
+    text = ::testing::internal::GetCapturedStdout();
+    if (verbose) std::cout << text;
+    ASSERT_THAT(text, MatchesRegex(".*Unloading command style hello.*"));
+
+    ::testing::internal::CaptureStdout();
+    lmp->input->one("plugin unload pair nve2");
+    text = ::testing::internal::GetCapturedStdout();
+    if (verbose) std::cout << text;
+    ASSERT_THAT(text, MatchesRegex(".*Ignoring unload of pair style nve2: "
+                                   "not loaded from a plugin.*"));
+
+    ::testing::internal::CaptureStdout();
+    lmp->input->one("plugin unload fix nve2");
+    text = ::testing::internal::GetCapturedStdout();
+    if (verbose) std::cout << text;
+    ASSERT_THAT(text, MatchesRegex(".*Unloading fix style nve2.*"));
+
+    ::testing::internal::CaptureStdout();
+    lmp->input->one("plugin unload fix nve");
+    text = ::testing::internal::GetCapturedStdout();
+    if (verbose) std::cout << text;
+    ASSERT_THAT(text, MatchesRegex(".*Ignoring unload of fix style nve: "
+                                   "not loaded from a plugin.*"));
+
+    ::testing::internal::CaptureStdout();
+    lmp->input->one("plugin list");
+    text = ::testing::internal::GetCapturedStdout();
+    if (verbose) std::cout << text;
+    ASSERT_THAT(text, MatchesRegex(".*Currently loaded plugins.*"));
+}
+#endif
+
 TEST_F(SimpleCommandsTest, Shell)
 {
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("shell putenv TEST_VARIABLE=simpletest");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("shell putenv TEST_VARIABLE=simpletest");
+    END_HIDE_OUTPUT();
 
-    char *test_var = getenv("TEST_VARIABLE");
+    const char *test_var = getenv("TEST_VARIABLE");
     ASSERT_NE(test_var, nullptr);
     ASSERT_THAT(test_var, StrEq("simpletest"));
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("shell putenv TEST_VARIABLE=simpletest");
-    lmp->input->one("shell putenv TEST_VARIABLE2=simpletest2 OTHER_VARIABLE=2");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("shell putenv TEST_VARIABLE");
+    command("shell putenv TEST_VARIABLE2=simpletest OTHER_VARIABLE=2");
+    END_HIDE_OUTPUT();
 
-    char *test_var2 = getenv("TEST_VARIABLE2");
-    char *other_var = getenv("OTHER_VARIABLE");
+    test_var = getenv("TEST_VARIABLE2");
+    ASSERT_NE(test_var, nullptr);
+    ASSERT_THAT(test_var, StrEq("simpletest"));
 
-    ASSERT_NE(test_var2, nullptr);
-    ASSERT_THAT(test_var2, StrEq("simpletest2"));
+    test_var = getenv("OTHER_VARIABLE");
+    ASSERT_NE(test_var, nullptr);
+    ASSERT_THAT(test_var, StrEq("2"));
 
-    ASSERT_NE(other_var, nullptr);
-    ASSERT_THAT(other_var, StrEq("2"));
+    test_var = getenv("TEST_VARIABLE");
+    ASSERT_NE(test_var, nullptr);
+    ASSERT_THAT(test_var, StrEq(""));
 }
 
+TEST_F(SimpleCommandsTest, CiteMe)
+{
+    ASSERT_EQ(lmp->citeme, nullptr);
+
+    lmp->citeme = new LAMMPS_NS::CiteMe(lmp, CiteMe::TERSE, CiteMe::TERSE, nullptr);
+
+    BEGIN_CAPTURE_OUTPUT();
+    lmp->citeme->add("test citation one:\n 1\n");
+    lmp->citeme->add("test citation two:\n 2\n");
+    lmp->citeme->add("test citation one:\n 1\n");
+    lmp->citeme->flush();
+    std::string text = END_CAPTURE_OUTPUT();
+
+    // find the two unique citations, but not the third
+    ASSERT_THAT(text, MatchesRegex(".*one.*two.*"));
+    ASSERT_THAT(text, Not(MatchesRegex(".*one.*two.*one.*")));
+
+    BEGIN_CAPTURE_OUTPUT();
+    lmp->citeme->add("test citation one:\n 0\n");
+    lmp->citeme->add("test citation two:\n 2\n");
+    lmp->citeme->add("test citation three:\n 3\n");
+    lmp->citeme->flush();
+
+    text = END_CAPTURE_OUTPUT();
+
+    // find the forth (only differs in long citation) and sixth added citation
+    ASSERT_THAT(text, MatchesRegex(".*one.*three.*"));
+    ASSERT_THAT(text, Not(MatchesRegex(".*two.*")));
+
+    BEGIN_CAPTURE_OUTPUT();
+    lmp->citeme->add("test citation one:\n 1\n");
+    lmp->citeme->add("test citation two:\n 2\n");
+    lmp->citeme->add("test citation one:\n 0\n");
+    lmp->citeme->add("test citation two:\n 2\n");
+    lmp->citeme->add("test citation three:\n 3\n");
+    lmp->citeme->flush();
+
+    text = END_CAPTURE_OUTPUT();
+
+    // no new citation. no CITE-CITE-CITE- lines
+    ASSERT_THAT(text, Not(MatchesRegex(".*CITE-CITE-CITE-CITE.*")));
+}
 } // namespace LAMMPS_NS
 
 int main(int argc, char **argv)
@@ -375,7 +471,7 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (have_openmpi && !LAMMPS_NS::Info::has_exceptions())
+    if (Info::get_mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
         std::cout << "Warning: using OpenMPI without exceptions. "
                      "Death tests will be skipped\n";
 
diff --git a/unittest/commands/test_variables.cpp b/unittest/commands/test_variables.cpp
new file mode 100644
index 0000000000..f31959c3ff
--- /dev/null
+++ b/unittest/commands/test_variables.cpp
@@ -0,0 +1,538 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://lammps.sandia.gov/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "lammps.h"
+
+#include "atom.h"
+#include "domain.h"
+#include "group.h"
+#include "info.h"
+#include "input.h"
+#include "math_const.h"
+#include "region.h"
+#include "variable.h"
+
+#include "gmock/gmock.h"
+#include "gtest/gtest.h"
+#include "../testing/core.h"
+
+#include <cstring>
+#include <vector>
+
+// whether to print verbose output (i.e. not capturing LAMMPS screen output).
+bool verbose = false;
+
+using LAMMPS_NS::MathConst::MY_PI;
+using LAMMPS_NS::utils::split_words;
+
+namespace LAMMPS_NS {
+using ::testing::ExitedWithCode;
+using ::testing::MatchesRegex;
+using ::testing::StrEq;
+
+
+class VariableTest : public LAMMPSTest {
+protected:
+    Group *group;
+    Domain *domain;
+    Variable *variable;
+
+    void SetUp() override
+    {
+        testbinary = "VariableTest";
+        args = {"-log", "none", "-echo", "screen", "-nocite", "-v",   "num",  "1"};
+        LAMMPSTest::SetUp();
+        group    = lmp->group;
+        domain   = lmp->domain;
+        variable = lmp->input->variable;
+    }
+
+    void TearDown() override
+    {
+        LAMMPSTest::TearDown();
+        unlink("test_variable.file");
+        unlink("test_variable.atomfile");
+    }
+
+    void atomic_system()
+    {
+        BEGIN_HIDE_OUTPUT();
+        command("units real");
+        command("lattice sc 1.0 origin 0.125 0.125 0.125");
+        command("region box block -2 2 -2 2 -2 2");
+        command("create_box 8 box");
+        command("create_atoms 1 box");
+        command("mass * 1.0");
+        command("region left block -2.0 -1.0 INF INF INF INF");
+        command("region right block 0.5  2.0 INF INF INF INF");
+        command("region top block INF INF -2.0 -1.0 INF INF");
+        command("set region left type 2");
+        command("set region right type 3");
+        END_HIDE_OUTPUT();
+    }
+
+    void molecular_system()
+    {
+        BEGIN_HIDE_OUTPUT();
+        command("fix props all property/atom mol rmass q");
+        END_HIDE_OUTPUT();
+        atomic_system();
+        BEGIN_HIDE_OUTPUT();
+        command("variable molid atom floor(id/4)+1");
+        command("variable charge atom 2.0*sin(PI/32*id)");
+        command("set atom * mol v_molid");
+        command("set atom * charge v_charge");
+        command("set type 1 mass 0.5");
+        command("set type 2*4 mass 2.0");
+        END_HIDE_OUTPUT();
+    }
+
+    void file_vars()
+    {
+        FILE *fp = fopen("test_variable.file", "w");
+        fputs("# test file for file style variable\n\n\none\n  two  \n\n"
+              "three  # with comment\nfour   ! with non-comment\n"
+              "# comments only\n	five\n#END\n",
+              fp);
+        fclose(fp);
+        fp = fopen("test_variable.atomfile", "w");
+
+        fputs("# test file for atomfile style variable\n\n"
+              "4  # four lines\n4 0.5   #with comment\n"
+              "2 -0.5         \n3 1.5\n1 -1.5\n\n"
+              "2\n10 1.0 # test\n13 1.0\n\n######\n"
+              "4\n1 4.0 # test\n2 3.0\n3 2.0\n4 1.0\n#END\n",
+              fp);
+        fclose(fp);
+    }
+};
+
+TEST_F(VariableTest, CreateDelete)
+{
+    file_vars();
+    ASSERT_EQ(variable->nvar, 1);
+    BEGIN_HIDE_OUTPUT();
+    command("shell putenv TEST_VARIABLE=simpletest2");
+    command("shell putenv TEST_VARIABLE2=simpletest OTHER_VARIABLE=2");
+    command("variable one    index     1 2 3 4");
+    command("variable two    equal     1");
+    command("variable two    equal     2");
+    command("variable three  string    four");
+    command("variable three  string    three");
+    command("variable four1  loop      4");
+    command("variable four2  loop      2 4");
+    command("variable five1  loop      100 pad");
+    command("variable five2  loop      10 200 pad");
+    command("variable six    world     one");
+    command("variable seven  format    two \"%5.2f\"");
+    command("variable eight  getenv    TEST_VARIABLE2");
+    command("variable eight  getenv    XXX");
+    command("variable nine   file      test_variable.file");
+    command("variable ten    internal  1.0");
+    command("variable ten    internal  10.0");
+    command("variable ten1   universe  1 2 3 4");
+    command("variable ten2   uloop     4");
+    command("variable ten3   uloop     4 pad");
+    command("variable dummy  index     0");
+    command("variable file   equal     is_file(MYFILE)");
+    END_HIDE_OUTPUT();
+    ASSERT_EQ(variable->nvar, 18);
+    BEGIN_HIDE_OUTPUT();
+    command("variable dummy  delete");
+    END_HIDE_OUTPUT();
+    ASSERT_EQ(variable->nvar, 17);
+    ASSERT_THAT(variable->retrieve("three"), StrEq("three"));
+    variable->set_string("three", "four");
+    ASSERT_THAT(variable->retrieve("three"), StrEq("four"));
+    ASSERT_THAT(variable->retrieve("four2"), StrEq("2"));
+    ASSERT_THAT(variable->retrieve("five1"), StrEq("001"));
+    ASSERT_THAT(variable->retrieve("seven"), StrEq(" 2.00"));
+    ASSERT_THAT(variable->retrieve("ten"), StrEq("1"));
+    ASSERT_THAT(variable->retrieve("eight"), StrEq(""));
+    variable->internal_set(variable->find("ten"), 2.5);
+    ASSERT_THAT(variable->retrieve("ten"), StrEq("2.5"));
+    ASSERT_THAT(variable->retrieve("file"), StrEq("0"));
+    FILE *fp = fopen("MYFILE","w");
+    fputs(" ",fp);
+    fclose(fp);
+    ASSERT_THAT(variable->retrieve("file"), StrEq("1"));
+    unlink("MYFILE");
+    ASSERT_THAT(variable->retrieve("file"), StrEq("0"));
+
+    BEGIN_HIDE_OUTPUT();
+    command("variable seven delete");
+    command("variable seven getenv TEST_VARIABLE");
+    command("variable eight getenv OTHER_VARIABLE");
+    END_HIDE_OUTPUT();
+    ASSERT_THAT(variable->retrieve("seven"), StrEq("simpletest2"));
+    ASSERT_THAT(variable->retrieve("eight"), StrEq("2"));
+
+    ASSERT_EQ(variable->equalstyle(variable->find("one")), 0);
+    ASSERT_EQ(variable->equalstyle(variable->find("two")), 1);
+    ASSERT_EQ(variable->equalstyle(variable->find("ten")), 1);
+
+    ASSERT_EQ(variable->internalstyle(variable->find("two")), 0);
+    ASSERT_EQ(variable->internalstyle(variable->find("ten")), 1);
+
+    TEST_FAILURE(".*ERROR: Illegal variable command.*", command("variable"););
+    TEST_FAILURE(".*ERROR: Illegal variable command.*", command("variable dummy index"););
+    TEST_FAILURE(".*ERROR: Illegal variable command.*", command("variable dummy delete xxx"););
+    TEST_FAILURE(".*ERROR: Illegal variable command.*", command("variable dummy loop -1"););
+    TEST_FAILURE(".*ERROR: Illegal variable command.*", command("variable dummy loop 10 1"););
+    TEST_FAILURE(".*ERROR: Illegal variable command.*", command("variable dummy xxxx"););
+    TEST_FAILURE(".*ERROR: Cannot redefine variable as a different style.*",
+                 command("variable two string xxx"););
+    TEST_FAILURE(".*ERROR: Cannot redefine variable as a different style.*",
+                 command("variable two getenv xxx"););
+    TEST_FAILURE(".*ERROR: Cannot redefine variable as a different style.*",
+                 command("variable one equal 2"););
+    TEST_FAILURE(".*ERROR: Cannot redefine variable as a different style.*",
+                 command("variable one internal 2"););
+    TEST_FAILURE(".*ERROR: Cannot use atomfile-style variable unless an atom map exists.*",
+                 command("variable eleven    atomfile  test_variable.atomfile"););
+    TEST_FAILURE(".*ERROR on proc 0: Cannot open file variable file test_variable.xxx.*",
+                 command("variable nine1  file      test_variable.xxx"););
+    TEST_FAILURE(".*ERROR: World variable count doesn't match # of partitions.*",
+                 command("variable ten10 world xxx xxx"););
+    TEST_FAILURE(".*ERROR: All universe/uloop variables must have same # of values.*",
+                 command("variable ten4   uloop     2"););
+    TEST_FAILURE(".*ERROR: Incorrect conversion in format string.*",
+                 command("variable ten11  format    two \"%08f\""););
+    TEST_FAILURE(".*ERROR: Variable name 'ten@12' must have only alphanumeric characters or.*",
+                 command("variable ten@12  index    one two three"););
+    TEST_FAILURE(".*ERROR: Variable evaluation before simulation box is defined.*",
+                 variable->compute_equal("c_thermo_press"););
+    TEST_FAILURE(".*ERROR: Invalid variable reference v_unknown in variable formula.*",
+                 variable->compute_equal("v_unknown"););
+}
+
+TEST_F(VariableTest, AtomicSystem)
+{
+    HIDE_OUTPUT([&] { command("atom_modify map array"); });
+    atomic_system();
+    file_vars();
+
+    BEGIN_HIDE_OUTPUT();
+    command("variable  one  index     1 2 3 4");
+    command("variable  id   atom      type");
+    command("variable  id   atom      id");
+    command("variable  ten  atomfile  test_variable.atomfile");
+
+    command("compute  press all pressure NULL pair");
+    command("compute  rg    all gyration");
+    command("compute  vacf  all vacf");
+    command("fix  press all ave/time 1 1 1 c_press mode vector");
+    command("fix  rg    all ave/time 1 1 1 c_rg mode vector");
+    command("fix  vacf  all ave/time 1 1 1 c_vacf mode vector");
+
+    command("variable  press  vector  f_press");
+    command("variable  rg     vector  f_rg");
+    command("variable  vacf   vector  f_vacf");
+    command("variable  press  vector  f_press+0.0");
+    command("variable  self   vector  v_self+f_press");
+    command("variable  circle vector  f_press+v_circle");
+    command("variable  sum    vector  v_press+v_rg");
+    command("variable  sum2   vector  v_vacf+v_rg");
+    command("variable  pmax   equal   max(v_press)");
+    command("variable  psum   equal   sum(v_press)");
+    command("variable  rgmax  equal   max(v_rg)");
+    command("variable  rgsum  equal   sum(v_rg)");
+    command("variable  loop   equal   v_loop+1");
+    command("run 0 post no");
+    END_HIDE_OUTPUT();
+
+    ASSERT_EQ(variable->atomstyle(variable->find("one")), 0);
+    ASSERT_EQ(variable->atomstyle(variable->find("id")), 1);
+    ASSERT_EQ(variable->atomstyle(variable->find("ten")), 1);
+
+    ASSERT_EQ(variable->vectorstyle(variable->find("one")), 0);
+    ASSERT_EQ(variable->vectorstyle(variable->find("press")), 1);
+
+    ASSERT_DOUBLE_EQ(variable->compute_equal("v_pmax"), 0.0);
+    ASSERT_DOUBLE_EQ(variable->compute_equal("v_psum"), 0.0);
+    ASSERT_DOUBLE_EQ(variable->compute_equal("v_rgmax"), 1.25);
+    ASSERT_DOUBLE_EQ(variable->compute_equal("v_rgsum"), 3.75);
+    ASSERT_DOUBLE_EQ(variable->compute_equal("v_sum[1]"), 1.25);
+
+    TEST_FAILURE(".*ERROR: Cannot redefine variable as a different style.*",
+                 command("variable one atom x"););
+    TEST_FAILURE(".*ERROR: Cannot redefine variable as a different style.*",
+                 command("variable one vector f_press"););
+    TEST_FAILURE(".*ERROR on proc 0: Cannot open file variable file test_variable.xxx.*",
+                 command("variable ten1   atomfile  test_variable.xxx"););
+    TEST_FAILURE(".*ERROR: Variable loop: has a circular dependency.*",
+                 variable->compute_equal("v_loop"););
+    TEST_FAILURE(".*Variable self: Vector-style variable in equal-style variable formula.*",
+                 variable->compute_equal("v_self"););
+    TEST_FAILURE(".*ERROR: Variable sum2: Inconsistent lengths in vector-style variable.*",
+                 variable->compute_equal("max(v_sum2)"););
+}
+
+TEST_F(VariableTest, Expressions)
+{
+    atomic_system();
+    BEGIN_HIDE_OUTPUT();
+    command("variable one    index     1");
+    command("variable two    equal     2");
+    command("variable three  equal     v_one+v_two");
+    command("variable four   equal     PI");
+    command("variable five   equal     version");
+    command("variable six    equal     XXX");
+    command("variable seven  equal     -v_one");
+    command("variable eight  equal     v_three-0.5");
+    command("variable nine   equal     v_two*(v_one+v_three)");
+    command("variable ten    equal     (1.0/v_two)^2");
+    command("variable eleven equal     v_three%2");
+    command("variable twelve equal     1==2");
+    command("variable ten3   equal     1!=v_two");
+    command("variable ten4   equal     1<2");
+    command("variable ten5   equal     2>1");
+    command("variable ten6   equal     (1<=v_one)&&(v_ten>=0.2)");
+    command("variable ten7   equal     !(1<v_two)");
+    command("variable ten8   equal     1|^0");
+    command("variable ten9   equal     v_one-v_ten9");
+    command("variable ten10  internal  100.0");
+    command("variable ten11  equal     (1!=1)+(2<1)+(2<=1)+(1>2)+(1>=2)+(1&&0)+(0||0)+(1|^1)+10^0");
+    command("variable ten12  equal     yes+no+on+off+true+false");
+    command("variable err1   equal     v_one/v_ten7");
+    command("variable err2   equal     v_one%v_ten7");
+    command("variable err3   equal     v_ten7^-v_one");
+    variable->set("dummy  index     1 2");
+    END_HIDE_OUTPUT();
+
+    int ivar = variable->find("one");
+    ASSERT_FALSE(variable->equalstyle(ivar));
+    ivar = variable->find("two");
+    ASSERT_TRUE(variable->equalstyle(ivar));
+    ASSERT_DOUBLE_EQ(variable->compute_equal(ivar), 2.0);
+    ASSERT_DOUBLE_EQ(variable->compute_equal("v_three"), 3.0);
+    ASSERT_FLOAT_EQ(variable->compute_equal("v_four"), MY_PI);
+    ASSERT_GE(variable->compute_equal("v_five"), 20210310);
+    ASSERT_DOUBLE_EQ(variable->compute_equal("v_seven"), -1);
+    ASSERT_DOUBLE_EQ(variable->compute_equal("v_eight"), 2.5);
+    ASSERT_DOUBLE_EQ(variable->compute_equal("v_nine"), 8);
+    ASSERT_DOUBLE_EQ(variable->compute_equal("v_ten"), 0.25);
+    ASSERT_DOUBLE_EQ(variable->compute_equal("v_eleven"), 1);
+    ASSERT_DOUBLE_EQ(variable->compute_equal("v_twelve"), 0);
+    ASSERT_DOUBLE_EQ(variable->compute_equal("v_ten3"), 1);
+    ASSERT_DOUBLE_EQ(variable->compute_equal("v_ten4"), 1);
+    ASSERT_DOUBLE_EQ(variable->compute_equal("v_ten5"), 1);
+    ASSERT_DOUBLE_EQ(variable->compute_equal("v_ten6"), 1);
+    ASSERT_DOUBLE_EQ(variable->compute_equal("v_ten7"), 0);
+    ASSERT_DOUBLE_EQ(variable->compute_equal("v_ten8"), 1);
+    ASSERT_DOUBLE_EQ(variable->compute_equal("v_ten10"), 100);
+    ASSERT_DOUBLE_EQ(variable->compute_equal("v_ten11"), 1);
+    ASSERT_DOUBLE_EQ(variable->compute_equal("v_ten12"), 3);
+
+    TEST_FAILURE(".*ERROR: Variable six: Invalid thermo keyword 'XXX' in variable formula.*",
+                 command("print \"${six}\""););
+    TEST_FAILURE(".*ERROR: Variable ten9: has a circular dependency.*",
+                 command("print \"${ten9}\""););
+    TEST_FAILURE(".*ERROR on proc 0: Variable err1: Divide by 0 in variable formula.*",
+                 command("print \"${err1}\""););
+    TEST_FAILURE(".*ERROR on proc 0: Variable err2: Modulo 0 in variable formula.*",
+                 command("print \"${err2}\""););
+    TEST_FAILURE(".*ERROR on proc 0: Variable err3: Invalid power expression in variable formula.*",
+                 command("print \"${err3}\""););
+}
+
+TEST_F(VariableTest, Functions)
+{
+    atomic_system();
+    file_vars();
+
+    BEGIN_HIDE_OUTPUT();
+    command("variable seed   index     643532");
+    command("variable one    index     1");
+    command("variable two    equal     random(1,2,v_seed)");
+    command("variable three  equal     atan2(v_one,1)");
+    command("variable four   equal     atan2()");
+    command("variable five   equal     sqrt(v_one+v_one)");
+    command("variable six    equal     exp(ln(0.1))");
+    command("variable seven  equal     abs(log(1.0/100.0))");
+    command("variable eight  equal     0.5*PI");
+    command("variable nine   equal     round(sin(v_eight)+cos(v_eight))");
+    command("variable ten    equal     floor(1.85)+ceil(1.85)");
+    command("variable ten1   equal     tan(v_eight/2.0)");
+    command("variable ten2   equal     asin(-1.0)+acos(0.0)");
+    command("variable ten3   equal     floor(100*random(0.2,0.8,v_seed)+1)");
+    END_HIDE_OUTPUT();
+
+    ASSERT_GT(variable->compute_equal(variable->find("two")), 0.99);
+    ASSERT_LT(variable->compute_equal(variable->find("two")), 2.01);
+    ASSERT_DOUBLE_EQ(variable->compute_equal(variable->find("three")), 0.25 * MY_PI);
+    ASSERT_DOUBLE_EQ(variable->compute_equal(variable->find("five")), sqrt(2.0));
+    ASSERT_DOUBLE_EQ(variable->compute_equal(variable->find("six")), 0.1);
+    ASSERT_DOUBLE_EQ(variable->compute_equal(variable->find("seven")), 2);
+    ASSERT_DOUBLE_EQ(variable->compute_equal(variable->find("nine")), 1);
+    ASSERT_DOUBLE_EQ(variable->compute_equal(variable->find("ten")), 3);
+    ASSERT_FLOAT_EQ(variable->compute_equal(variable->find("ten1")), 1);
+    ASSERT_GT(variable->compute_equal(variable->find("ten3")), 19);
+    ASSERT_LT(variable->compute_equal(variable->find("ten3")), 81);
+
+    TEST_FAILURE(".*ERROR: Variable four: Invalid syntax in variable formula.*",
+                 command("print \"${four}\""););
+}
+
+TEST_F(VariableTest, IfCommand)
+{
+    BEGIN_HIDE_OUTPUT();
+    command("variable one index 1");
+    END_HIDE_OUTPUT();
+
+    BEGIN_CAPTURE_OUTPUT();
+    command("if 1>0 then 'print \"bingo!\"'");
+    auto text = END_CAPTURE_OUTPUT();
+    ASSERT_THAT(text, MatchesRegex(".*bingo!.*"));
+
+    BEGIN_CAPTURE_OUTPUT();
+    command("if 1>2 then 'print \"bingo!\"' else 'print \"nope?\"'");
+    text = END_CAPTURE_OUTPUT();
+    ASSERT_THAT(text, MatchesRegex(".*nope\?.*"));
+
+    BEGIN_CAPTURE_OUTPUT();
+    command("if (1<=0) then 'print \"bingo!\"' else 'print \"nope?\"'");
+    text = END_CAPTURE_OUTPUT();
+    ASSERT_THAT(text, MatchesRegex(".*nope\?.*"));
+
+    BEGIN_CAPTURE_OUTPUT();
+    command("if (-1.0e-1<0.0E+0)|^(1<0) then 'print \"bingo!\"'");
+    text = END_CAPTURE_OUTPUT();
+    ASSERT_THAT(text, MatchesRegex(".*bingo!.*"));
+
+    BEGIN_CAPTURE_OUTPUT();
+    command("if (${one}==1.0)&&(2>=1) then 'print \"bingo!\"'");
+    text = END_CAPTURE_OUTPUT();
+    ASSERT_THAT(text, MatchesRegex(".*bingo!.*"));
+
+    BEGIN_CAPTURE_OUTPUT();
+    command("if !((${one}!=1.0)||(2|^1)) then 'print \"missed\"' else 'print \"bingo!\"'");
+    text = END_CAPTURE_OUTPUT();
+    ASSERT_THAT(text, MatchesRegex(".*bingo!.*"));
+
+    BEGIN_CAPTURE_OUTPUT();
+    command("if (1>=2)&&(0&&1) then 'print \"missed\"' else 'print \"bingo!\"'");
+    text = END_CAPTURE_OUTPUT();
+    ASSERT_THAT(text, MatchesRegex(".*bingo!.*"));
+
+    BEGIN_CAPTURE_OUTPUT();
+    command("if !1 then 'print \"missed\"' else 'print \"bingo!\"'");
+    text = END_CAPTURE_OUTPUT();
+    ASSERT_THAT(text, MatchesRegex(".*bingo!.*"));
+
+    BEGIN_CAPTURE_OUTPUT();
+    command("if !(a==b) then 'print \"bingo!\"'");
+    text = END_CAPTURE_OUTPUT();
+    ASSERT_THAT(text, MatchesRegex(".*bingo!.*"));
+
+    BEGIN_CAPTURE_OUTPUT();
+    command("if x==x|^1==0 then 'print \"bingo!\"'");
+    text = END_CAPTURE_OUTPUT();
+    ASSERT_THAT(text, MatchesRegex(".*bingo!.*"));
+
+    BEGIN_CAPTURE_OUTPUT();
+    command("if x!=x|^a!=b then 'print \"bingo!\"'");
+    text = END_CAPTURE_OUTPUT();
+    
+    ASSERT_THAT(text, MatchesRegex(".*bingo!.*"));
+
+    TEST_FAILURE(".*ERROR: Invalid Boolean syntax in if command.*",
+                 command("if () then 'print \"bingo!\"'"););
+    TEST_FAILURE(".*ERROR: Invalid Boolean syntax in if command.*",
+                 command("if \"1 1\" then 'print \"bingo!\"'"););
+    TEST_FAILURE(".*ERROR: Invalid Boolean syntax in if command.*",
+                 command("if 1a then 'print \"bingo!\"'"););
+    TEST_FAILURE(".*ERROR: Invalid Boolean syntax in if command.*",
+                 command("if 1=<2 then 'print \"bingo!\"'"););
+    TEST_FAILURE(".*ERROR: Invalid Boolean syntax in if command.*",
+                 command("if 1!=a then 'print \"bingo!\"'"););
+    TEST_FAILURE(".*ERROR: Invalid Boolean syntax in if command.*",
+                 command("if 1&<2 then 'print \"bingo!\"'"););
+    TEST_FAILURE(".*ERROR: Invalid Boolean syntax in if command.*",
+                 command("if 1|<2 then 'print \"bingo!\"'"););
+    TEST_FAILURE(".*ERROR: Invalid Boolean syntax in if command.*",
+                 command("if (1)( then 'print \"bingo!\"'"););
+    TEST_FAILURE(".*ERROR: Invalid Boolean syntax in if command.*",
+                 command("if (1)1 then 'print \"bingo!\"'"););
+    TEST_FAILURE(".*ERROR: Invalid Boolean syntax in if command.*",
+                 command("if (v_one==1.0)&&(2>=1) then 'print \"bingo!\"'"););
+}
+
+TEST_F(VariableTest, NextCommand)
+{
+    file_vars();
+
+    BEGIN_HIDE_OUTPUT();
+    command("variable one    index  1 2");
+    command("variable two    equal  2");
+    command("variable three  file   test_variable.file");
+    command("variable four   loop   2 4");
+    command("variable five   index  1 2");
+    END_HIDE_OUTPUT();
+    ASSERT_DOUBLE_EQ(variable->compute_equal("v_one"), 1);
+    ASSERT_THAT(variable->retrieve("three"), StrEq("one"));
+    BEGIN_HIDE_OUTPUT();
+    command("next one");
+    command("next three");
+    END_HIDE_OUTPUT();
+    ASSERT_DOUBLE_EQ(variable->compute_equal("v_one"), 2);
+    ASSERT_THAT(variable->retrieve("three"), StrEq("two"));
+    ASSERT_GE(variable->find("one"), 0);
+    BEGIN_HIDE_OUTPUT();
+    command("next one");
+    command("next three");
+    END_HIDE_OUTPUT();
+    // index style variable is deleted if no more next element
+    ASSERT_EQ(variable->find("one"), -1);
+    ASSERT_GE(variable->find("three"), 0);
+    BEGIN_HIDE_OUTPUT();
+    command("next three");
+    command("next three");
+    command("next three");
+    END_HIDE_OUTPUT();
+    // file style variable is deleted if no more next element
+    ASSERT_EQ(variable->find("three"), -1);
+
+    TEST_FAILURE(".*ERROR: Illegal next command.*", command("next"););
+    TEST_FAILURE(".*ERROR: Invalid variable 'xxx' in next command.*", command("next xxx"););
+    TEST_FAILURE(".*ERROR: Invalid variable style with next command.*", command("next two"););
+    TEST_FAILURE(".*ERROR: All variables in next command must have same style.*",
+                 command("next five four"););
+}
+} // namespace LAMMPS_NS
+
+int main(int argc, char **argv)
+{
+    MPI_Init(&argc, &argv);
+    ::testing::InitGoogleMock(&argc, argv);
+
+    if (Info::get_mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
+        std::cout << "Warning: using OpenMPI without exceptions. "
+                     "Death tests will be skipped\n";
+
+    // handle arguments passed via environment variable
+    if (const char *var = getenv("TEST_ARGS")) {
+        std::vector<std::string> env = split_words(var);
+        for (auto arg : env) {
+            if (arg == "-v") {
+                verbose = true;
+            }
+        }
+    }
+
+    if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true;
+
+    int rv = RUN_ALL_TESTS();
+    MPI_Finalize();
+    return rv;
+}
diff --git a/unittest/force-styles/CMakeLists.txt b/unittest/force-styles/CMakeLists.txt
index 1d7dc937eb..60e83e7e16 100644
--- a/unittest/force-styles/CMakeLists.txt
+++ b/unittest/force-styles/CMakeLists.txt
@@ -124,6 +124,27 @@ file(GLOB FIX_TIMESTEP_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/fix-tim
 foreach(TEST ${FIX_TIMESTEP_TESTS})
   string(REGEX REPLACE "^.*fix-timestep-(.*)\.yaml" "FixTimestep:\\1" TNAME ${TEST})
   add_test(NAME ${TNAME} COMMAND test_fix_timestep ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
+  set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:${LAMMPS_PYTHON_DIR}:$ENV{PYTHONPATH}")
+endforeach()
+
+# dihedral style tester
+add_executable(test_dihedral_style test_dihedral_style.cpp)
+target_link_libraries(test_dihedral_style PRIVATE lammps style_tests)
+
+file(GLOB DIHEDRAL_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/dihedral-*.yaml)
+foreach(TEST ${DIHEDRAL_TESTS})
+  string(REGEX REPLACE "^.*dihedral-(.*)\.yaml" "DihedralStyle:\\1" TNAME ${TEST})
+  add_test(NAME ${TNAME} COMMAND test_dihedral_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
   set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH}")
 endforeach()
 
+# improper style tester
+add_executable(test_improper_style test_improper_style.cpp)
+target_link_libraries(test_improper_style PRIVATE lammps style_tests)
+
+file(GLOB IMPROPER_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/improper-*.yaml)
+foreach(TEST ${IMPROPER_TESTS})
+  string(REGEX REPLACE "^.*improper-(.*)\.yaml" "ImproperStyle:\\1" TNAME ${TEST})
+  add_test(NAME ${TNAME} COMMAND test_improper_style ${TEST} WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
+  set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${TEST_INPUT_FOLDER}:$ENV{PYTHONPATH}")
+endforeach()
diff --git a/unittest/force-styles/test_angle_style.cpp b/unittest/force-styles/test_angle_style.cpp
index 833aa69174..f42594c7aa 100644
--- a/unittest/force-styles/test_angle_style.cpp
+++ b/unittest/force-styles/test_angle_style.cpp
@@ -38,7 +38,6 @@
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include <ctime>
 #include <mpi.h>
 
 #include <map>
@@ -235,41 +234,8 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
 
     YamlWriter writer(outfile);
 
-    // lammps_version
-    writer.emit("lammps_version", lmp->version);
-
-    // date_generated
-    std::time_t now = time(NULL);
-    block           = ctime(&now);
-    block           = block.substr(0, block.find("\n") - 1);
-    writer.emit("date_generated", block);
-
-    // epsilon
-    writer.emit("epsilon", config.epsilon);
-
-    // prerequisites
-    block.clear();
-    for (auto &prerequisite : config.prerequisites) {
-        block += prerequisite.first + " " + prerequisite.second + "\n";
-    }
-    writer.emit_block("prerequisites", block);
-
-    // pre_commands
-    block.clear();
-    for (auto &command : config.pre_commands) {
-        block += command + "\n";
-    }
-    writer.emit_block("pre_commands", block);
-
-    // post_commands
-    block.clear();
-    for (auto &command : config.post_commands) {
-        block += command + "\n";
-    }
-    writer.emit_block("post_commands", block);
-
-    // input_file
-    writer.emit("input_file", config.input_file);
+    // write yaml header
+    write_yaml_header(&writer, &test_config, lmp->version);
 
     // angle_style
     writer.emit("angle_style", config.angle_style);
@@ -307,8 +273,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
 
     // init_forces
     block.clear();
-    auto f   = lmp->atom->f;
-    auto tag = lmp->atom->tag;
+    auto f = lmp->atom->f;
     for (int i = 1; i <= natoms; ++i) {
         const int j = lmp->atom->map(i);
         block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]);
@@ -328,8 +293,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
     writer.emit_block("run_stress", block);
 
     block.clear();
-    f   = lmp->atom->f;
-    tag = lmp->atom->tag;
+    f = lmp->atom->f;
     for (int i = 1; i <= natoms; ++i) {
         const int j = lmp->atom->map(i);
         block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]);
@@ -342,6 +306,8 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
 
 TEST(AngleStyle, plain)
 {
+    if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
+
     const char *args[] = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite"};
 
     char **argv = (char **)args;
@@ -568,6 +534,8 @@ TEST(AngleStyle, plain)
 TEST(AngleStyle, omp)
 {
     if (!LAMMPS::is_installed_pkg("USER-OMP")) GTEST_SKIP();
+    if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
+
     const char *args[] = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite",
                           "-pk",        "omp",  "4",    "-sf",   "omp"};
 
@@ -741,6 +709,8 @@ TEST(AngleStyle, omp)
 
 TEST(AngleStyle, single)
 {
+    if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
+
     const char *args[] = {"AngleStyle", "-log", "none", "-echo", "screen", "-nocite"};
 
     char **argv = (char **)args;
diff --git a/unittest/force-styles/test_bond_style.cpp b/unittest/force-styles/test_bond_style.cpp
index 0d20a0bb62..229f7d72fd 100644
--- a/unittest/force-styles/test_bond_style.cpp
+++ b/unittest/force-styles/test_bond_style.cpp
@@ -38,7 +38,6 @@
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include <ctime>
 #include <mpi.h>
 
 #include <map>
@@ -235,41 +234,8 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
 
     YamlWriter writer(outfile);
 
-    // lammps_version
-    writer.emit("lammps_version", lmp->version);
-
-    // date_generated
-    std::time_t now = time(NULL);
-    block           = ctime(&now);
-    block           = block.substr(0, block.find("\n") - 1);
-    writer.emit("date_generated", block);
-
-    // epsilon
-    writer.emit("epsilon", config.epsilon);
-
-    // prerequisites
-    block.clear();
-    for (auto &prerequisite : config.prerequisites) {
-        block += prerequisite.first + " " + prerequisite.second + "\n";
-    }
-    writer.emit_block("prerequisites", block);
-
-    // pre_commands
-    block.clear();
-    for (auto &command : config.pre_commands) {
-        block += command + "\n";
-    }
-    writer.emit_block("pre_commands", block);
-
-    // post_commands
-    block.clear();
-    for (auto &command : config.post_commands) {
-        block += command + "\n";
-    }
-    writer.emit_block("post_commands", block);
-
-    // input_file
-    writer.emit("input_file", config.input_file);
+    // write yaml header
+    write_yaml_header(&writer, &test_config, lmp->version);
 
     // bond_style
     writer.emit("bond_style", config.bond_style);
@@ -307,8 +273,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
 
     // init_forces
     block.clear();
-    auto f   = lmp->atom->f;
-    auto tag = lmp->atom->tag;
+    auto f = lmp->atom->f;
     for (int i = 1; i <= natoms; ++i) {
         const int j = lmp->atom->map(i);
         block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]);
@@ -328,8 +293,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
     writer.emit_block("run_stress", block);
 
     block.clear();
-    f   = lmp->atom->f;
-    tag = lmp->atom->tag;
+    f = lmp->atom->f;
     for (int i = 1; i <= natoms; ++i) {
         const int j = lmp->atom->map(i);
         block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]);
@@ -342,6 +306,8 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
 
 TEST(BondStyle, plain)
 {
+    if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
+
     const char *args[] = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite"};
 
     char **argv = (char **)args;
@@ -568,6 +534,8 @@ TEST(BondStyle, plain)
 TEST(BondStyle, omp)
 {
     if (!LAMMPS::is_installed_pkg("USER-OMP")) GTEST_SKIP();
+    if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
+
     const char *args[] = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite",
                           "-pk",       "omp",  "4",    "-sf",   "omp"};
 
@@ -740,6 +708,8 @@ TEST(BondStyle, omp)
 
 TEST(BondStyle, single)
 {
+    if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
+
     const char *args[] = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite"};
 
     char **argv = (char **)args;
@@ -996,6 +966,8 @@ TEST(BondStyle, single)
 
 TEST(BondStyle, extract)
 {
+    if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
+
     const char *args[] = {"BondStyle", "-log", "none", "-echo", "screen", "-nocite"};
 
     char **argv = (char **)args;
diff --git a/unittest/force-styles/test_config.h b/unittest/force-styles/test_config.h
index baf3a5f29a..0417b306cb 100644
--- a/unittest/force-styles/test_config.h
+++ b/unittest/force-styles/test_config.h
@@ -14,6 +14,7 @@
 #ifndef TEST_CONFIG_H
 #define TEST_CONFIG_H
 
+#include <set>
 #include <string>
 #include <utility>
 #include <vector>
@@ -32,6 +33,7 @@ public:
     std::string date_generated;
     std::string basename;
     double epsilon;
+    std::set<std::string> skip_tests;
     std::vector<std::pair<std::string, std::string>> prerequisites;
     std::vector<std::string> pre_commands;
     std::vector<std::string> post_commands;
@@ -74,6 +76,7 @@ public:
         init_vdwl(0), run_vdwl(0), init_coul(0), run_coul(0), init_stress({0, 0, 0, 0, 0, 0}),
         run_stress({0, 0, 0, 0, 0, 0}), global_scalar(0)
     {
+        skip_tests.clear();
         prerequisites.clear();
         pre_commands.clear();
         post_commands.clear();
diff --git a/unittest/force-styles/test_config_reader.cpp b/unittest/force-styles/test_config_reader.cpp
index b602938db7..977e04d435 100644
--- a/unittest/force-styles/test_config_reader.cpp
+++ b/unittest/force-styles/test_config_reader.cpp
@@ -15,6 +15,7 @@
 #include "test_config.h"
 #include "yaml.h"
 #include "yaml_reader.h"
+#include "utils.h"
 
 #include <cstdlib>
 #include <cstring>
@@ -25,11 +26,14 @@
 #include <utility>
 #include <vector>
 
+using LAMMPS_NS::utils::split_words;
+
 TestConfigReader::TestConfigReader(TestConfig &config) : YamlReader(), config(config)
 {
     consumers["lammps_version"] = &TestConfigReader::lammps_version;
     consumers["date_generated"] = &TestConfigReader::date_generated;
     consumers["epsilon"]        = &TestConfigReader::epsilon;
+    consumers["skip_tests"]     = &TestConfigReader::skip_tests;
     consumers["prerequisites"]  = &TestConfigReader::prerequisites;
     consumers["pre_commands"]   = &TestConfigReader::pre_commands;
     consumers["post_commands"]  = &TestConfigReader::post_commands;
@@ -53,13 +57,24 @@ TestConfigReader::TestConfigReader(TestConfig &config) : YamlReader(), config(co
     consumers["global_scalar"] = &TestConfigReader::global_scalar;
     consumers["global_vector"] = &TestConfigReader::global_vector;
 
-    consumers["bond_style"]  = &TestConfigReader::bond_style;
-    consumers["bond_coeff"]  = &TestConfigReader::bond_coeff;
-    consumers["angle_style"] = &TestConfigReader::angle_style;
-    consumers["angle_coeff"] = &TestConfigReader::angle_coeff;
-    consumers["init_energy"] = &TestConfigReader::init_energy;
-    consumers["run_energy"]  = &TestConfigReader::run_energy;
-    consumers["equilibrium"] = &TestConfigReader::equilibrium;
+    consumers["bond_style"]     = &TestConfigReader::bond_style;
+    consumers["bond_coeff"]     = &TestConfigReader::bond_coeff;
+    consumers["angle_style"]    = &TestConfigReader::angle_style;
+    consumers["angle_coeff"]    = &TestConfigReader::angle_coeff;
+    consumers["dihedral_style"] = &TestConfigReader::dihedral_style;
+    consumers["dihedral_coeff"] = &TestConfigReader::dihedral_coeff;
+    consumers["improper_style"] = &TestConfigReader::improper_style;
+    consumers["improper_coeff"] = &TestConfigReader::improper_coeff;
+    consumers["init_energy"]    = &TestConfigReader::init_energy;
+    consumers["run_energy"]     = &TestConfigReader::run_energy;
+    consumers["equilibrium"]    = &TestConfigReader::equilibrium;
+}
+
+void TestConfigReader::skip_tests(const yaml_event_t &event)
+{
+    config.skip_tests.clear();
+    for (auto &word : split_words((char *)event.data.scalar.value))
+        config.skip_tests.insert(word);
 }
 
 void TestConfigReader::prerequisites(const yaml_event_t &event)
@@ -259,6 +274,38 @@ void TestConfigReader::angle_coeff(const yaml_event_t &event)
     }
 }
 
+void TestConfigReader::dihedral_style(const yaml_event_t &event)
+{
+    config.dihedral_style = (char *)event.data.scalar.value;
+}
+
+void TestConfigReader::dihedral_coeff(const yaml_event_t &event)
+{
+    config.dihedral_coeff.clear();
+    std::stringstream data((char *)event.data.scalar.value);
+    std::string line;
+
+    while (std::getline(data, line, '\n')) {
+        config.dihedral_coeff.push_back(line);
+    }
+}
+
+void TestConfigReader::improper_style(const yaml_event_t &event)
+{
+    config.improper_style = (char *)event.data.scalar.value;
+}
+
+void TestConfigReader::improper_coeff(const yaml_event_t &event)
+{
+    config.improper_coeff.clear();
+    std::stringstream data((char *)event.data.scalar.value);
+    std::string line;
+
+    while (std::getline(data, line, '\n')) {
+        config.improper_coeff.push_back(line);
+    }
+}
+
 void TestConfigReader::equilibrium(const yaml_event_t &event)
 {
     std::stringstream data((char *)event.data.scalar.value);
diff --git a/unittest/force-styles/test_config_reader.h b/unittest/force-styles/test_config_reader.h
index 46cf6ec87f..f82a2b7a15 100644
--- a/unittest/force-styles/test_config_reader.h
+++ b/unittest/force-styles/test_config_reader.h
@@ -23,6 +23,7 @@ class TestConfigReader : public YamlReader<TestConfigReader> {
 public:
     TestConfigReader(TestConfig &config);
 
+    void skip_tests(const yaml_event_t &event);
     void prerequisites(const yaml_event_t &event);
     void pre_commands(const yaml_event_t &event);
     void post_commands(const yaml_event_t &event);
@@ -44,6 +45,10 @@ public:
     void bond_coeff(const yaml_event_t &event);
     void angle_style(const yaml_event_t &event);
     void angle_coeff(const yaml_event_t &event);
+    void dihedral_style(const yaml_event_t &event);
+    void dihedral_coeff(const yaml_event_t &event);
+    void improper_style(const yaml_event_t &event);
+    void improper_coeff(const yaml_event_t &event);
     void equilibrium(const yaml_event_t &event);
     void init_vdwl(const yaml_event_t &event);
     void init_coul(const yaml_event_t &event);
diff --git a/unittest/force-styles/test_dihedral_style.cpp b/unittest/force-styles/test_dihedral_style.cpp
new file mode 100644
index 0000000000..2e7bb03dd6
--- /dev/null
+++ b/unittest/force-styles/test_dihedral_style.cpp
@@ -0,0 +1,711 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://lammps.sandia.gov/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+// unit tests for dihedral styles intended for molecular systems
+
+#include "error_stats.h"
+#include "test_config.h"
+#include "test_config_reader.h"
+#include "test_main.h"
+#include "yaml_reader.h"
+#include "yaml_writer.h"
+
+#include "gmock/gmock.h"
+#include "gtest/gtest.h"
+
+#include "atom.h"
+#include "compute.h"
+#include "dihedral.h"
+#include "fmt/format.h"
+#include "force.h"
+#include "info.h"
+#include "input.h"
+#include "lammps.h"
+#include "modify.h"
+#include "universe.h"
+
+#include <cctype>
+#include <cstdio>
+#include <cstdlib>
+#include <cstring>
+#include <mpi.h>
+
+#include <map>
+#include <string>
+#include <utility>
+#include <vector>
+
+using ::testing::HasSubstr;
+using ::testing::StartsWith;
+
+using namespace LAMMPS_NS;
+
+static void delete_file(const std::string &filename)
+{
+    remove(filename.c_str());
+};
+
+void cleanup_lammps(LAMMPS *lmp, const TestConfig &cfg)
+{
+    delete_file(cfg.basename + ".restart");
+    delete_file(cfg.basename + ".data");
+    delete_file(cfg.basename + "-coeffs.in");
+    delete lmp;
+}
+
+LAMMPS *init_lammps(int argc, char **argv, const TestConfig &cfg, const bool newton = true)
+{
+    LAMMPS *lmp;
+
+    lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
+
+    // check if prerequisite styles are available
+    Info *info = new Info(lmp);
+    int nfail  = 0;
+    for (auto &prerequisite : cfg.prerequisites) {
+        std::string style = prerequisite.second;
+
+        // this is a test for dihedral styles, so if the suffixed
+        // version is not available, there is no reason to test.
+        if (prerequisite.first == "dihedral") {
+            if (lmp->suffix_enable) {
+                style += "/";
+                style += lmp->suffix;
+            }
+        }
+
+        if (!info->has_style(prerequisite.first, style)) ++nfail;
+    }
+    delete info;
+    if (nfail > 0) {
+        cleanup_lammps(lmp, cfg);
+        return nullptr;
+    }
+
+    // utility lambdas to improve readability
+    auto command = [&](const std::string &line) {
+        lmp->input->one(line.c_str());
+    };
+    auto parse_input_script = [&](const std::string &filename) {
+        lmp->input->file(filename.c_str());
+    };
+
+    if (newton) {
+        command("variable newton_bond index on");
+    } else {
+        command("variable newton_bond index off");
+    }
+
+    command("variable input_dir index " + INPUT_FOLDER);
+
+    for (auto &pre_command : cfg.pre_commands) {
+        command(pre_command);
+    }
+
+    std::string input_file = INPUT_FOLDER + PATH_SEP + cfg.input_file;
+    parse_input_script(input_file);
+
+    command("dihedral_style " + cfg.dihedral_style);
+
+    for (auto &dihedral_coeff : cfg.dihedral_coeff) {
+        command("dihedral_coeff " + dihedral_coeff);
+    }
+
+    for (auto &post_command : cfg.post_commands) {
+        command(post_command);
+    }
+
+    command("run 0 post no");
+    command("write_restart " + cfg.basename + ".restart");
+    command("write_data " + cfg.basename + ".data");
+    command("write_coeff " + cfg.basename + "-coeffs.in");
+
+    return lmp;
+}
+
+void run_lammps(LAMMPS *lmp)
+{
+    // utility lambda to improve readability
+    auto command = [&](const std::string &line) {
+        lmp->input->one(line.c_str());
+    };
+
+    command("fix 1 all nve");
+    command("compute pe all pe/atom dihedral");
+    command("compute sum all reduce sum c_pe");
+    command("thermo_style custom step temp pe press c_sum");
+    command("thermo 2");
+    command("run 4 post no");
+}
+
+void restart_lammps(LAMMPS *lmp, const TestConfig &cfg)
+{
+    // utility lambda to improve readability
+    auto command = [&](const std::string &line) {
+        lmp->input->one(line.c_str());
+    };
+
+    command("clear");
+    command("read_restart " + cfg.basename + ".restart");
+
+    if (!lmp->force->dihedral) {
+        command("dihedral_style " + cfg.dihedral_style);
+    }
+
+    if ((cfg.dihedral_style.substr(0, 6) == "hybrid") || !lmp->force->dihedral->writedata) {
+        for (auto &dihedral_coeff : cfg.dihedral_coeff) {
+            command("dihedral_coeff " + dihedral_coeff);
+        }
+    }
+
+    for (auto &post_command : cfg.post_commands) {
+        command(post_command);
+    }
+
+    command("run 0 post no");
+}
+
+void data_lammps(LAMMPS *lmp, const TestConfig &cfg)
+{
+    // utility lambdas to improve readability
+    auto command = [&](const std::string &line) {
+        lmp->input->one(line.c_str());
+    };
+    auto parse_input_script = [&](const std::string &filename) {
+        lmp->input->file(filename.c_str());
+    };
+
+    command("clear");
+    command("variable dihedral_style delete");
+    command("variable data_file  delete");
+    command("variable newton_bond delete");
+    command("variable newton_bond index on");
+
+    for (auto &pre_command : cfg.pre_commands) {
+        command(pre_command);
+    }
+
+    command("variable dihedral_style index '" + cfg.dihedral_style + "'");
+    command("variable data_file index " + cfg.basename + ".data");
+
+    // special treatment for dihedral styles charmm and charmmfsw
+    if (cfg.dihedral_style == "charmm") {
+        command("variable pair_style delete");
+        command("variable pair_style index 'lj/charmm/coul/charmm 7.0 8.0'");
+    } else if (cfg.dihedral_style == "charmmfsw") {
+        command("variable pair_style delete");
+        command("variable pair_style index 'lj/charmmfsw/coul/charmmfsh 7.0 8.0'");
+    }
+
+    std::string input_file = INPUT_FOLDER + PATH_SEP + cfg.input_file;
+    parse_input_script(input_file);
+
+    for (auto &dihedral_coeff : cfg.dihedral_coeff) {
+        command("dihedral_coeff " + dihedral_coeff);
+    }
+    for (auto &post_command : cfg.post_commands) {
+        command(post_command);
+    }
+    command("run 0 post no");
+}
+
+// re-generate yaml file with current settings.
+
+void generate_yaml_file(const char *outfile, const TestConfig &config)
+{
+    // initialize system geometry
+    const char *args[] = {"DihedralStyle", "-log", "none", "-echo", "screen", "-nocite"};
+
+    char **argv = (char **)args;
+    int argc    = sizeof(args) / sizeof(char *);
+    LAMMPS *lmp = init_lammps(argc, argv, config);
+    if (!lmp) {
+        std::cerr << "One or more prerequisite styles are not available "
+                     "in this LAMMPS configuration:\n";
+        for (auto &prerequisite : config.prerequisites) {
+            std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
+        }
+        return;
+    }
+
+    const int natoms = lmp->atom->natoms;
+    std::string block("");
+
+    YamlWriter writer(outfile);
+
+    // write yaml header
+    write_yaml_header(&writer, &test_config, lmp->version);
+
+    // dihedral_style
+    writer.emit("dihedral_style", config.dihedral_style);
+
+    // dihedral_coeff
+    block.clear();
+    for (auto &dihedral_coeff : config.dihedral_coeff) {
+        block += dihedral_coeff + "\n";
+    }
+    writer.emit_block("dihedral_coeff", block);
+
+    // extract
+    block.clear();
+    for (auto data : config.extract)
+        block += fmt::format("{} {}\n", data.first, data.second);
+    writer.emit_block("extract", block);
+
+    // natoms
+    writer.emit("natoms", natoms);
+
+    // init_energy
+    writer.emit("init_energy", lmp->force->dihedral->energy);
+
+    // init_stress
+    auto stress = lmp->force->dihedral->virial;
+    block = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0],
+                        stress[1], stress[2], stress[3], stress[4], stress[5]);
+    writer.emit_block("init_stress", block);
+
+    // init_forces
+    block.clear();
+    auto f = lmp->atom->f;
+    for (int i = 1; i <= natoms; ++i) {
+        const int j = lmp->atom->map(i);
+        block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]);
+    }
+    writer.emit_block("init_forces", block);
+
+    // do a few steps of MD
+    run_lammps(lmp);
+
+    // run_energy
+    writer.emit("run_energy", lmp->force->dihedral->energy);
+
+    // run_stress
+    stress = lmp->force->dihedral->virial;
+    block  = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0],
+                        stress[1], stress[2], stress[3], stress[4], stress[5]);
+    writer.emit_block("run_stress", block);
+
+    block.clear();
+    f = lmp->atom->f;
+    for (int i = 1; i <= natoms; ++i) {
+        const int j = lmp->atom->map(i);
+        block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]);
+    }
+    writer.emit_block("run_forces", block);
+
+    cleanup_lammps(lmp, config);
+    return;
+}
+
+TEST(DihedralStyle, plain)
+{
+    if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
+
+    const char *args[] = {"DihedralStyle", "-log", "none", "-echo", "screen", "-nocite"};
+
+    char **argv = (char **)args;
+    int argc    = sizeof(args) / sizeof(char *);
+
+    ::testing::internal::CaptureStdout();
+    LAMMPS *lmp = init_lammps(argc, argv, test_config, true);
+
+    std::string output = ::testing::internal::GetCapturedStdout();
+    if (verbose) std::cout << output;
+
+    if (!lmp) {
+        std::cerr << "One or more prerequisite styles are not available "
+                     "in this LAMMPS configuration:\n";
+        for (auto &prerequisite : test_config.prerequisites) {
+            std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
+        }
+        GTEST_SKIP();
+    }
+
+    EXPECT_THAT(output, StartsWith("LAMMPS ("));
+    EXPECT_THAT(output, HasSubstr("Loop time"));
+
+    // abort if running in parallel and not all atoms are local
+    const int nlocal = lmp->atom->nlocal;
+    ASSERT_EQ(lmp->atom->natoms, nlocal);
+
+    double epsilon = test_config.epsilon;
+
+    auto f   = lmp->atom->f;
+    auto tag = lmp->atom->tag;
+    ErrorStats stats;
+    stats.reset();
+    const std::vector<coord_t> &f_ref = test_config.init_forces;
+    ASSERT_EQ(nlocal + 1, f_ref.size());
+    for (int i = 0; i < nlocal; ++i) {
+        EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
+        EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
+        EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
+    }
+    if (print_stats) std::cerr << "init_forces stats, newton on: " << stats << std::endl;
+
+    auto dihedral = lmp->force->dihedral;
+    auto stress   = dihedral->virial;
+    stats.reset();
+    EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, epsilon);
+    if (print_stats) std::cerr << "init_stress stats, newton on: " << stats << std::endl;
+
+    stats.reset();
+    EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.init_energy, epsilon);
+    if (print_stats) std::cerr << "init_energy stats, newton on: " << stats << std::endl;
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    run_lammps(lmp);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    f      = lmp->atom->f;
+    tag    = lmp->atom->tag;
+    stress = dihedral->virial;
+
+    const std::vector<coord_t> &f_run = test_config.run_forces;
+    ASSERT_EQ(nlocal + 1, f_run.size());
+    stats.reset();
+    for (int i = 0; i < nlocal; ++i) {
+        EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 10 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10 * epsilon);
+    }
+    if (print_stats) std::cerr << "run_forces  stats, newton on: " << stats << std::endl;
+
+    stress = dihedral->virial;
+    stats.reset();
+    EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, epsilon);
+    if (print_stats) std::cerr << "run_stress  stats, newton on: " << stats << std::endl;
+
+    stats.reset();
+    int id        = lmp->modify->find_compute("sum");
+    double energy = lmp->modify->compute[id]->compute_scalar();
+    EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.run_energy, epsilon);
+    EXPECT_FP_LE_WITH_EPS(dihedral->energy, energy, epsilon);
+    if (print_stats) std::cerr << "run_energy  stats, newton on: " << stats << std::endl;
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    cleanup_lammps(lmp, test_config);
+    lmp = init_lammps(argc, argv, test_config, false);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    // skip over these tests if newton bond is forced to be on
+    if (lmp->force->newton_bond == 0) {
+
+        f   = lmp->atom->f;
+        tag = lmp->atom->tag;
+        stats.reset();
+        for (int i = 0; i < nlocal; ++i) {
+            EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
+            EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
+            EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
+        }
+        if (print_stats) std::cerr << "init_forces stats, newton off:" << stats << std::endl;
+
+        dihedral = lmp->force->dihedral;
+        stress   = dihedral->virial;
+        stats.reset();
+        EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 2 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 2 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, 2 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 2 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 2 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 2 * epsilon);
+        if (print_stats) std::cerr << "init_stress stats, newton off:" << stats << std::endl;
+
+        stats.reset();
+        EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.init_energy, epsilon);
+        if (print_stats) std::cerr << "init_energy stats, newton off:" << stats << std::endl;
+
+        if (!verbose) ::testing::internal::CaptureStdout();
+        run_lammps(lmp);
+        if (!verbose) ::testing::internal::GetCapturedStdout();
+
+        f      = lmp->atom->f;
+        tag    = lmp->atom->tag;
+        stress = dihedral->virial;
+        stats.reset();
+        for (int i = 0; i < nlocal; ++i) {
+            EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 10 * epsilon);
+            EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10 * epsilon);
+            EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10 * epsilon);
+        }
+        if (print_stats) std::cerr << "run_forces  stats, newton off:" << stats << std::endl;
+
+        stress = dihedral->virial;
+        stats.reset();
+        EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, epsilon);
+        if (print_stats) std::cerr << "run_stress  stats, newton off:" << stats << std::endl;
+
+        stats.reset();
+        id     = lmp->modify->find_compute("sum");
+        energy = lmp->modify->compute[id]->compute_scalar();
+        EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.run_energy, epsilon);
+        EXPECT_FP_LE_WITH_EPS(dihedral->energy, energy, epsilon);
+        if (print_stats) std::cerr << "run_energy  stats, newton off:" << stats << std::endl;
+    }
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    restart_lammps(lmp, test_config);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    f   = lmp->atom->f;
+    tag = lmp->atom->tag;
+    stats.reset();
+    ASSERT_EQ(nlocal + 1, f_ref.size());
+    for (int i = 0; i < nlocal; ++i) {
+        EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
+        EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
+        EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
+    }
+    if (print_stats) std::cerr << "restart_forces stats:" << stats << std::endl;
+
+    dihedral = lmp->force->dihedral;
+    stress   = dihedral->virial;
+    stats.reset();
+    EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, epsilon);
+    if (print_stats) std::cerr << "restart_stress stats:" << stats << std::endl;
+
+    stats.reset();
+    EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.init_energy, epsilon);
+    if (print_stats) std::cerr << "restart_energy stats:" << stats << std::endl;
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    data_lammps(lmp, test_config);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    f   = lmp->atom->f;
+    tag = lmp->atom->tag;
+    stats.reset();
+    ASSERT_EQ(nlocal + 1, f_ref.size());
+    for (int i = 0; i < nlocal; ++i) {
+        EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
+        EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
+        EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
+    }
+    if (print_stats) std::cerr << "data_forces stats:" << stats << std::endl;
+
+    dihedral = lmp->force->dihedral;
+    stress   = dihedral->virial;
+    stats.reset();
+    EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, epsilon);
+    if (print_stats) std::cerr << "data_stress stats:" << stats << std::endl;
+
+    stats.reset();
+    EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.init_energy, epsilon);
+    if (print_stats) std::cerr << "data_energy stats:" << stats << std::endl;
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    cleanup_lammps(lmp, test_config);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+};
+
+TEST(DihedralStyle, omp)
+{
+    if (!LAMMPS::is_installed_pkg("USER-OMP")) GTEST_SKIP();
+    if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
+
+    const char *args[] = {"DihedralStyle", "-log", "none", "-echo", "screen", "-nocite",
+                          "-pk",           "omp",  "4",    "-sf",   "omp"};
+
+    char **argv = (char **)args;
+    int argc    = sizeof(args) / sizeof(char *);
+
+    ::testing::internal::CaptureStdout();
+    LAMMPS *lmp = init_lammps(argc, argv, test_config, true);
+
+    std::string output = ::testing::internal::GetCapturedStdout();
+    if (verbose) std::cout << output;
+
+    if (!lmp) {
+        std::cerr << "One or more prerequisite styles with /omp suffix\n"
+                     "are not available in this LAMMPS configuration:\n";
+        for (auto &prerequisite : test_config.prerequisites) {
+            std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
+        }
+        GTEST_SKIP();
+    }
+
+    EXPECT_THAT(output, StartsWith("LAMMPS ("));
+    EXPECT_THAT(output, HasSubstr("Loop time"));
+
+    // abort if running in parallel and not all atoms are local
+    const int nlocal = lmp->atom->nlocal;
+    ASSERT_EQ(lmp->atom->natoms, nlocal);
+
+    // relax error a bit for USER-OMP package
+    double epsilon = 5.0 * test_config.epsilon;
+
+    auto f   = lmp->atom->f;
+    auto tag = lmp->atom->tag;
+
+    const std::vector<coord_t> &f_ref = test_config.init_forces;
+    ErrorStats stats;
+    stats.reset();
+    for (int i = 0; i < nlocal; ++i) {
+        EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
+        EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
+        EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
+    }
+    if (print_stats) std::cerr << "init_forces stats, newton on: " << stats << std::endl;
+
+    auto dihedral = lmp->force->dihedral;
+    auto stress   = dihedral->virial;
+
+    stats.reset();
+    EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 10 * epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 10 * epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, 10 * epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 10 * epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 10 * epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 10 * epsilon);
+    if (print_stats) std::cerr << "init_stress stats, newton on: " << stats << std::endl;
+
+    stats.reset();
+    EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.init_energy, epsilon);
+    if (print_stats) std::cerr << "init_energy stats, newton on: " << stats << std::endl;
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    run_lammps(lmp);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    f      = lmp->atom->f;
+    tag    = lmp->atom->tag;
+    stress = dihedral->virial;
+
+    const std::vector<coord_t> &f_run = test_config.run_forces;
+    ASSERT_EQ(nlocal + 1, f_run.size());
+    stats.reset();
+    for (int i = 0; i < nlocal; ++i) {
+        EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 10 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10 * epsilon);
+    }
+    if (print_stats) std::cerr << "run_forces  stats, newton on: " << stats << std::endl;
+
+    stress = dihedral->virial;
+    stats.reset();
+    EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, 10 * epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, 10 * epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, 10 * epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 10 * epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 10 * epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 10 * epsilon);
+    if (print_stats) std::cerr << "run_stress  stats, newton on: " << stats << std::endl;
+
+    stats.reset();
+    int id        = lmp->modify->find_compute("sum");
+    double energy = lmp->modify->compute[id]->compute_scalar();
+    EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.run_energy, epsilon);
+    // TODO: this is currently broken for USER-OMP with dihedral style hybrid
+    // needs to be fixed in the main code somewhere. Not sure where, though.
+    if (test_config.dihedral_style.substr(0, 6) != "hybrid")
+        EXPECT_FP_LE_WITH_EPS(dihedral->energy, energy, epsilon);
+    if (print_stats) std::cerr << "run_energy  stats, newton on: " << stats << std::endl;
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    cleanup_lammps(lmp, test_config);
+    lmp = init_lammps(argc, argv, test_config, false);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    // skip over these tests if newton bond is forced to be on
+    if (lmp->force->newton_bond == 0) {
+
+        f   = lmp->atom->f;
+        tag = lmp->atom->tag;
+        stats.reset();
+        for (int i = 0; i < nlocal; ++i) {
+            EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
+            EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
+            EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
+        }
+        if (print_stats) std::cerr << "init_forces stats, newton off:" << stats << std::endl;
+
+        dihedral = lmp->force->dihedral;
+        stress   = dihedral->virial;
+        stats.reset();
+        EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 10 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 10 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, 10 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 10 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 10 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 10 * epsilon);
+        if (print_stats) std::cerr << "init_stress stats, newton off:" << stats << std::endl;
+
+        stats.reset();
+        EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.init_energy, epsilon);
+        if (print_stats) std::cerr << "init_energy stats, newton off:" << stats << std::endl;
+
+        if (!verbose) ::testing::internal::CaptureStdout();
+        run_lammps(lmp);
+        if (!verbose) ::testing::internal::GetCapturedStdout();
+
+        f   = lmp->atom->f;
+        tag = lmp->atom->tag;
+        stats.reset();
+        for (int i = 0; i < nlocal; ++i) {
+            EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 10 * epsilon);
+            EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10 * epsilon);
+            EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10 * epsilon);
+        }
+        if (print_stats) std::cerr << "run_forces  stats, newton off:" << stats << std::endl;
+
+        stress = dihedral->virial;
+        stats.reset();
+        EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, 10 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, 10 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, 10 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 10 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 10 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 10 * epsilon);
+        if (print_stats) std::cerr << "run_stress  stats, newton off:" << stats << std::endl;
+
+        stats.reset();
+        id     = lmp->modify->find_compute("sum");
+        energy = lmp->modify->compute[id]->compute_scalar();
+        EXPECT_FP_LE_WITH_EPS(dihedral->energy, test_config.run_energy, epsilon);
+        // TODO: this is currently broken for USER-OMP with dihedral style hybrid
+        // needs to be fixed in the main code somewhere. Not sure where, though.
+        if (test_config.dihedral_style.substr(0, 6) != "hybrid")
+            EXPECT_FP_LE_WITH_EPS(dihedral->energy, energy, epsilon);
+        if (print_stats) std::cerr << "run_energy  stats, newton off:" << stats << std::endl;
+    }
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    cleanup_lammps(lmp, test_config);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+};
diff --git a/unittest/force-styles/test_fix_timestep.cpp b/unittest/force-styles/test_fix_timestep.cpp
index e4b0fa6e02..6ba3f7f6d7 100644
--- a/unittest/force-styles/test_fix_timestep.cpp
+++ b/unittest/force-styles/test_fix_timestep.cpp
@@ -42,7 +42,6 @@
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include <ctime>
 #include <mpi.h>
 
 #include <map>
@@ -193,41 +192,8 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
     std::string block("");
     YamlWriter writer(outfile);
 
-    // lammps_version
-    writer.emit("lammps_version", lmp->version);
-
-    // date_generated
-    std::time_t now = time(NULL);
-    block           = ctime(&now);
-    block           = block.substr(0, block.find("\n") - 1);
-    writer.emit("date_generated", block);
-
-    // epsilon
-    writer.emit("epsilon", config.epsilon);
-
-    // prerequisites
-    block.clear();
-    for (auto &prerequisite : config.prerequisites) {
-        block += prerequisite.first + " " + prerequisite.second + "\n";
-    }
-    writer.emit_block("prerequisites", block);
-
-    // pre_commands
-    block.clear();
-    for (auto &command : config.pre_commands) {
-        block += command + "\n";
-    }
-    writer.emit_block("pre_commands", block);
-
-    // post_commands
-    block.clear();
-    for (auto &command : config.post_commands) {
-        block += command + "\n";
-    }
-    writer.emit_block("post_commands", block);
-
-    // input_file
-    writer.emit("input_file", config.input_file);
+    // write yaml header
+    write_yaml_header(&writer, &test_config, lmp->version);
 
     // natoms
     writer.emit("natoms", natoms);
@@ -288,6 +254,8 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
 TEST(FixTimestep, plain)
 {
     if (!LAMMPS::is_installed_pkg("MOLECULE")) GTEST_SKIP();
+    if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
+
     const char *args[] = {"FixTimestep", "-log", "none", "-echo", "screen", "-nocite"};
 
     char **argv = (char **)args;
@@ -730,6 +698,8 @@ TEST(FixTimestep, omp)
 {
     if (!LAMMPS::is_installed_pkg("USER-OMP")) GTEST_SKIP();
     if (!LAMMPS::is_installed_pkg("MOLECULE")) GTEST_SKIP();
+    if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
+
     const char *args[] = {"FixTimestep", "-log", "none", "-echo", "screen", "-nocite",
                           "-pk",         "omp",  "4",    "-sf",   "omp"};
 
diff --git a/unittest/force-styles/test_improper_style.cpp b/unittest/force-styles/test_improper_style.cpp
new file mode 100644
index 0000000000..070acf5ef3
--- /dev/null
+++ b/unittest/force-styles/test_improper_style.cpp
@@ -0,0 +1,702 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://lammps.sandia.gov/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+// unit tests for improper styles intended for molecular systems
+
+#include "error_stats.h"
+#include "test_config.h"
+#include "test_config_reader.h"
+#include "test_main.h"
+#include "yaml_reader.h"
+#include "yaml_writer.h"
+
+#include "gmock/gmock.h"
+#include "gtest/gtest.h"
+
+#include "atom.h"
+#include "compute.h"
+#include "fmt/format.h"
+#include "force.h"
+#include "improper.h"
+#include "info.h"
+#include "input.h"
+#include "lammps.h"
+#include "modify.h"
+#include "universe.h"
+
+#include <cctype>
+#include <cstdio>
+#include <cstdlib>
+#include <cstring>
+#include <mpi.h>
+
+#include <map>
+#include <string>
+#include <utility>
+#include <vector>
+
+using ::testing::HasSubstr;
+using ::testing::StartsWith;
+
+using namespace LAMMPS_NS;
+
+static void delete_file(const std::string &filename)
+{
+    remove(filename.c_str());
+};
+
+void cleanup_lammps(LAMMPS *lmp, const TestConfig &cfg)
+{
+    delete_file(cfg.basename + ".restart");
+    delete_file(cfg.basename + ".data");
+    delete_file(cfg.basename + "-coeffs.in");
+    delete lmp;
+}
+
+LAMMPS *init_lammps(int argc, char **argv, const TestConfig &cfg, const bool newton = true)
+{
+    LAMMPS *lmp;
+
+    lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
+
+    // check if prerequisite styles are available
+    Info *info = new Info(lmp);
+    int nfail  = 0;
+    for (auto &prerequisite : cfg.prerequisites) {
+        std::string style = prerequisite.second;
+
+        // this is a test for improper styles, so if the suffixed
+        // version is not available, there is no reason to test.
+        if (prerequisite.first == "improper") {
+            if (lmp->suffix_enable) {
+                style += "/";
+                style += lmp->suffix;
+            }
+        }
+
+        if (!info->has_style(prerequisite.first, style)) ++nfail;
+    }
+    delete info;
+    if (nfail > 0) {
+        cleanup_lammps(lmp, cfg);
+        return nullptr;
+    }
+
+    // utility lambdas to improve readability
+    auto command = [&](const std::string &line) {
+        lmp->input->one(line.c_str());
+    };
+    auto parse_input_script = [&](const std::string &filename) {
+        lmp->input->file(filename.c_str());
+    };
+
+    if (newton) {
+        command("variable newton_bond index on");
+    } else {
+        command("variable newton_bond index off");
+    }
+
+    command("variable input_dir index " + INPUT_FOLDER);
+
+    for (auto &pre_command : cfg.pre_commands) {
+        command(pre_command);
+    }
+
+    std::string input_file = INPUT_FOLDER + PATH_SEP + cfg.input_file;
+    parse_input_script(input_file);
+
+    command("improper_style " + cfg.improper_style);
+
+    for (auto &improper_coeff : cfg.improper_coeff) {
+        command("improper_coeff " + improper_coeff);
+    }
+
+    for (auto &post_command : cfg.post_commands) {
+        command(post_command);
+    }
+
+    command("run 0 post no");
+    command("write_restart " + cfg.basename + ".restart");
+    command("write_data " + cfg.basename + ".data");
+    command("write_coeff " + cfg.basename + "-coeffs.in");
+
+    return lmp;
+}
+
+void run_lammps(LAMMPS *lmp)
+{
+    // utility lambda to improve readability
+    auto command = [&](const std::string &line) {
+        lmp->input->one(line.c_str());
+    };
+
+    command("fix 1 all nve");
+    command("compute pe all pe/atom improper");
+    command("compute sum all reduce sum c_pe");
+    command("thermo_style custom step temp pe press c_sum");
+    command("thermo 2");
+    command("run 4 post no");
+}
+
+void restart_lammps(LAMMPS *lmp, const TestConfig &cfg)
+{
+    // utility lambda to improve readability
+    auto command = [&](const std::string &line) {
+        lmp->input->one(line.c_str());
+    };
+
+    command("clear");
+    command("read_restart " + cfg.basename + ".restart");
+
+    if (!lmp->force->improper) {
+        command("improper_style " + cfg.improper_style);
+    }
+
+    if ((cfg.improper_style.substr(0, 6) == "hybrid") || !lmp->force->improper->writedata) {
+        for (auto &improper_coeff : cfg.improper_coeff) {
+            command("improper_coeff " + improper_coeff);
+        }
+    }
+
+    for (auto &post_command : cfg.post_commands) {
+        command(post_command);
+    }
+
+    command("run 0 post no");
+}
+
+void data_lammps(LAMMPS *lmp, const TestConfig &cfg)
+{
+    // utility lambdas to improve readability
+    auto command = [&](const std::string &line) {
+        lmp->input->one(line.c_str());
+    };
+    auto parse_input_script = [&](const std::string &filename) {
+        lmp->input->file(filename.c_str());
+    };
+
+    command("clear");
+    command("variable improper_style delete");
+    command("variable data_file  delete");
+    command("variable newton_bond delete");
+    command("variable newton_bond index on");
+
+    for (auto &pre_command : cfg.pre_commands) {
+        command(pre_command);
+    }
+
+    command("variable improper_style index '" + cfg.improper_style + "'");
+    command("variable data_file index " + cfg.basename + ".data");
+
+    std::string input_file = INPUT_FOLDER + PATH_SEP + cfg.input_file;
+    parse_input_script(input_file);
+
+    for (auto &improper_coeff : cfg.improper_coeff) {
+        command("improper_coeff " + improper_coeff);
+    }
+    for (auto &post_command : cfg.post_commands) {
+        command(post_command);
+    }
+    command("run 0 post no");
+}
+
+// re-generate yaml file with current settings.
+
+void generate_yaml_file(const char *outfile, const TestConfig &config)
+{
+    // initialize system geometry
+    const char *args[] = {"ImproperStyle", "-log", "none", "-echo", "screen", "-nocite"};
+
+    char **argv = (char **)args;
+    int argc    = sizeof(args) / sizeof(char *);
+    LAMMPS *lmp = init_lammps(argc, argv, config);
+    if (!lmp) {
+        std::cerr << "One or more prerequisite styles are not available "
+                     "in this LAMMPS configuration:\n";
+        for (auto &prerequisite : config.prerequisites) {
+            std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
+        }
+        return;
+    }
+
+    const int natoms = lmp->atom->natoms;
+    std::string block("");
+
+    YamlWriter writer(outfile);
+
+    // write yaml header
+    write_yaml_header(&writer, &test_config, lmp->version);
+
+    // improper_style
+    writer.emit("improper_style", config.improper_style);
+
+    // improper_coeff
+    block.clear();
+    for (auto &improper_coeff : config.improper_coeff) {
+        block += improper_coeff + "\n";
+    }
+    writer.emit_block("improper_coeff", block);
+
+    // extract
+    block.clear();
+    for (auto data : config.extract)
+        block += fmt::format("{} {}\n", data.first, data.second);
+    writer.emit_block("extract", block);
+
+    // natoms
+    writer.emit("natoms", natoms);
+
+    // init_energy
+    writer.emit("init_energy", lmp->force->improper->energy);
+
+    // init_stress
+    auto stress = lmp->force->improper->virial;
+    block = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0],
+                        stress[1], stress[2], stress[3], stress[4], stress[5]);
+    writer.emit_block("init_stress", block);
+
+    // init_forces
+    block.clear();
+    auto f = lmp->atom->f;
+    for (int i = 1; i <= natoms; ++i) {
+        const int j = lmp->atom->map(i);
+        block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]);
+    }
+    writer.emit_block("init_forces", block);
+
+    // do a few steps of MD
+    run_lammps(lmp);
+
+    // run_energy
+    writer.emit("run_energy", lmp->force->improper->energy);
+
+    // run_stress
+    stress = lmp->force->improper->virial;
+    block  = fmt::format("{:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e} {:23.16e}", stress[0],
+                        stress[1], stress[2], stress[3], stress[4], stress[5]);
+    writer.emit_block("run_stress", block);
+
+    block.clear();
+    f = lmp->atom->f;
+    for (int i = 1; i <= natoms; ++i) {
+        const int j = lmp->atom->map(i);
+        block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]);
+    }
+    writer.emit_block("run_forces", block);
+
+    cleanup_lammps(lmp, config);
+    return;
+}
+
+TEST(ImproperStyle, plain)
+{
+    if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
+
+    const char *args[] = {"ImproperStyle", "-log", "none", "-echo", "screen", "-nocite"};
+
+    char **argv = (char **)args;
+    int argc    = sizeof(args) / sizeof(char *);
+
+    ::testing::internal::CaptureStdout();
+    LAMMPS *lmp = init_lammps(argc, argv, test_config, true);
+
+    std::string output = ::testing::internal::GetCapturedStdout();
+    if (verbose) std::cout << output;
+
+    if (!lmp) {
+        std::cerr << "One or more prerequisite styles are not available "
+                     "in this LAMMPS configuration:\n";
+        for (auto &prerequisite : test_config.prerequisites) {
+            std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
+        }
+        GTEST_SKIP();
+    }
+
+    EXPECT_THAT(output, StartsWith("LAMMPS ("));
+    EXPECT_THAT(output, HasSubstr("Loop time"));
+
+    // abort if running in parallel and not all atoms are local
+    const int nlocal = lmp->atom->nlocal;
+    ASSERT_EQ(lmp->atom->natoms, nlocal);
+
+    double epsilon = test_config.epsilon;
+
+    auto f   = lmp->atom->f;
+    auto tag = lmp->atom->tag;
+    ErrorStats stats;
+    stats.reset();
+    const std::vector<coord_t> &f_ref = test_config.init_forces;
+    ASSERT_EQ(nlocal + 1, f_ref.size());
+    for (int i = 0; i < nlocal; ++i) {
+        EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
+        EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
+        EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
+    }
+    if (print_stats) std::cerr << "init_forces stats, newton on: " << stats << std::endl;
+
+    auto improper = lmp->force->improper;
+    auto stress   = improper->virial;
+    stats.reset();
+    EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, epsilon);
+    if (print_stats) std::cerr << "init_stress stats, newton on: " << stats << std::endl;
+
+    stats.reset();
+    EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.init_energy, epsilon);
+    if (print_stats) std::cerr << "init_energy stats, newton on: " << stats << std::endl;
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    run_lammps(lmp);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    f      = lmp->atom->f;
+    tag    = lmp->atom->tag;
+    stress = improper->virial;
+
+    const std::vector<coord_t> &f_run = test_config.run_forces;
+    ASSERT_EQ(nlocal + 1, f_run.size());
+    stats.reset();
+    for (int i = 0; i < nlocal; ++i) {
+        EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 10 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10 * epsilon);
+    }
+    if (print_stats) std::cerr << "run_forces  stats, newton on: " << stats << std::endl;
+
+    stress = improper->virial;
+    stats.reset();
+    EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, epsilon);
+    if (print_stats) std::cerr << "run_stress  stats, newton on: " << stats << std::endl;
+
+    stats.reset();
+    int id        = lmp->modify->find_compute("sum");
+    double energy = lmp->modify->compute[id]->compute_scalar();
+    EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.run_energy, epsilon);
+    EXPECT_FP_LE_WITH_EPS(improper->energy, energy, epsilon);
+    if (print_stats) std::cerr << "run_energy  stats, newton on: " << stats << std::endl;
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    cleanup_lammps(lmp, test_config);
+    lmp = init_lammps(argc, argv, test_config, false);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    // skip over these tests if newton bond is forced to be on
+    if (lmp->force->newton_bond == 0) {
+
+        f   = lmp->atom->f;
+        tag = lmp->atom->tag;
+        stats.reset();
+        for (int i = 0; i < nlocal; ++i) {
+            EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
+            EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
+            EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
+        }
+        if (print_stats) std::cerr << "init_forces stats, newton off:" << stats << std::endl;
+
+        improper = lmp->force->improper;
+        stress   = improper->virial;
+        stats.reset();
+        EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 2 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 2 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, 2 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 2 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 2 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 2 * epsilon);
+        if (print_stats) std::cerr << "init_stress stats, newton off:" << stats << std::endl;
+
+        stats.reset();
+        EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.init_energy, epsilon);
+        if (print_stats) std::cerr << "init_energy stats, newton off:" << stats << std::endl;
+
+        if (!verbose) ::testing::internal::CaptureStdout();
+        run_lammps(lmp);
+        if (!verbose) ::testing::internal::GetCapturedStdout();
+
+        f      = lmp->atom->f;
+        tag    = lmp->atom->tag;
+        stress = improper->virial;
+        stats.reset();
+        for (int i = 0; i < nlocal; ++i) {
+            EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 10 * epsilon);
+            EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10 * epsilon);
+            EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10 * epsilon);
+        }
+        if (print_stats) std::cerr << "run_forces  stats, newton off:" << stats << std::endl;
+
+        stress = improper->virial;
+        stats.reset();
+        EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, epsilon);
+        if (print_stats) std::cerr << "run_stress  stats, newton off:" << stats << std::endl;
+
+        stats.reset();
+        id     = lmp->modify->find_compute("sum");
+        energy = lmp->modify->compute[id]->compute_scalar();
+        EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.run_energy, epsilon);
+        EXPECT_FP_LE_WITH_EPS(improper->energy, energy, epsilon);
+        if (print_stats) std::cerr << "run_energy  stats, newton off:" << stats << std::endl;
+    }
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    restart_lammps(lmp, test_config);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    f   = lmp->atom->f;
+    tag = lmp->atom->tag;
+    stats.reset();
+    ASSERT_EQ(nlocal + 1, f_ref.size());
+    for (int i = 0; i < nlocal; ++i) {
+        EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
+        EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
+        EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
+    }
+    if (print_stats) std::cerr << "restart_forces stats:" << stats << std::endl;
+
+    improper = lmp->force->improper;
+    stress   = improper->virial;
+    stats.reset();
+    EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, epsilon);
+    if (print_stats) std::cerr << "restart_stress stats:" << stats << std::endl;
+
+    stats.reset();
+    EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.init_energy, epsilon);
+    if (print_stats) std::cerr << "restart_energy stats:" << stats << std::endl;
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    data_lammps(lmp, test_config);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    f   = lmp->atom->f;
+    tag = lmp->atom->tag;
+    stats.reset();
+    ASSERT_EQ(nlocal + 1, f_ref.size());
+    for (int i = 0; i < nlocal; ++i) {
+        EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
+        EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
+        EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
+    }
+    if (print_stats) std::cerr << "data_forces stats:" << stats << std::endl;
+
+    improper = lmp->force->improper;
+    stress   = improper->virial;
+    stats.reset();
+    EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, epsilon);
+    if (print_stats) std::cerr << "data_stress stats:" << stats << std::endl;
+
+    stats.reset();
+    EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.init_energy, epsilon);
+    if (print_stats) std::cerr << "data_energy stats:" << stats << std::endl;
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    cleanup_lammps(lmp, test_config);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+};
+
+TEST(ImproperStyle, omp)
+{
+    if (!LAMMPS::is_installed_pkg("USER-OMP")) GTEST_SKIP();
+    if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
+
+    const char *args[] = {"ImproperStyle", "-log", "none", "-echo", "screen", "-nocite",
+                          "-pk",           "omp",  "4",    "-sf",   "omp"};
+
+    char **argv = (char **)args;
+    int argc    = sizeof(args) / sizeof(char *);
+
+    ::testing::internal::CaptureStdout();
+    LAMMPS *lmp = init_lammps(argc, argv, test_config, true);
+
+    std::string output = ::testing::internal::GetCapturedStdout();
+    if (verbose) std::cout << output;
+
+    if (!lmp) {
+        std::cerr << "One or more prerequisite styles with /omp suffix\n"
+                     "are not available in this LAMMPS configuration:\n";
+        for (auto &prerequisite : test_config.prerequisites) {
+            std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
+        }
+        GTEST_SKIP();
+    }
+
+    EXPECT_THAT(output, StartsWith("LAMMPS ("));
+    EXPECT_THAT(output, HasSubstr("Loop time"));
+
+    // abort if running in parallel and not all atoms are local
+    const int nlocal = lmp->atom->nlocal;
+    ASSERT_EQ(lmp->atom->natoms, nlocal);
+
+    // relax error a bit for USER-OMP package
+    double epsilon = 5.0 * test_config.epsilon;
+
+    auto f   = lmp->atom->f;
+    auto tag = lmp->atom->tag;
+
+    const std::vector<coord_t> &f_ref = test_config.init_forces;
+    ErrorStats stats;
+    stats.reset();
+    for (int i = 0; i < nlocal; ++i) {
+        EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
+        EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
+        EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
+    }
+    if (print_stats) std::cerr << "init_forces stats, newton on: " << stats << std::endl;
+
+    auto improper = lmp->force->improper;
+    auto stress   = improper->virial;
+
+    stats.reset();
+    EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 10 * epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 10 * epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, 10 * epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 10 * epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 10 * epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 10 * epsilon);
+    if (print_stats) std::cerr << "init_stress stats, newton on: " << stats << std::endl;
+
+    stats.reset();
+    EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.init_energy, epsilon);
+    if (print_stats) std::cerr << "init_energy stats, newton on: " << stats << std::endl;
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    run_lammps(lmp);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    f      = lmp->atom->f;
+    tag    = lmp->atom->tag;
+    stress = improper->virial;
+
+    const std::vector<coord_t> &f_run = test_config.run_forces;
+    ASSERT_EQ(nlocal + 1, f_run.size());
+    stats.reset();
+    for (int i = 0; i < nlocal; ++i) {
+        EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 10 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10 * epsilon);
+    }
+    if (print_stats) std::cerr << "run_forces  stats, newton on: " << stats << std::endl;
+
+    stress = improper->virial;
+    stats.reset();
+    EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, 10 * epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, 10 * epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, 10 * epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 10 * epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 10 * epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 10 * epsilon);
+    if (print_stats) std::cerr << "run_stress  stats, newton on: " << stats << std::endl;
+
+    stats.reset();
+    int id        = lmp->modify->find_compute("sum");
+    double energy = lmp->modify->compute[id]->compute_scalar();
+    EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.run_energy, epsilon);
+    // TODO: this is currently broken for USER-OMP with improper style hybrid
+    // needs to be fixed in the main code somewhere. Not sure where, though.
+    if (test_config.improper_style.substr(0, 6) != "hybrid")
+        EXPECT_FP_LE_WITH_EPS(improper->energy, energy, epsilon);
+    if (print_stats) std::cerr << "run_energy  stats, newton on: " << stats << std::endl;
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    cleanup_lammps(lmp, test_config);
+    lmp = init_lammps(argc, argv, test_config, false);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    // skip over these tests if newton bond is forced to be on
+    if (lmp->force->newton_bond == 0) {
+
+        f   = lmp->atom->f;
+        tag = lmp->atom->tag;
+        stats.reset();
+        for (int i = 0; i < nlocal; ++i) {
+            EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
+            EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
+            EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
+        }
+        if (print_stats) std::cerr << "init_forces stats, newton off:" << stats << std::endl;
+
+        improper = lmp->force->improper;
+        stress   = improper->virial;
+        stats.reset();
+        EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 10 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 10 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, 10 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 10 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 10 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 10 * epsilon);
+        if (print_stats) std::cerr << "init_stress stats, newton off:" << stats << std::endl;
+
+        stats.reset();
+        EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.init_energy, epsilon);
+        if (print_stats) std::cerr << "init_energy stats, newton off:" << stats << std::endl;
+
+        if (!verbose) ::testing::internal::CaptureStdout();
+        run_lammps(lmp);
+        if (!verbose) ::testing::internal::GetCapturedStdout();
+
+        f   = lmp->atom->f;
+        tag = lmp->atom->tag;
+        stats.reset();
+        for (int i = 0; i < nlocal; ++i) {
+            EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 10 * epsilon);
+            EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 10 * epsilon);
+            EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 10 * epsilon);
+        }
+        if (print_stats) std::cerr << "run_forces  stats, newton off:" << stats << std::endl;
+
+        stress = improper->virial;
+        stats.reset();
+        EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, 10 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, 10 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, 10 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 10 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 10 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 10 * epsilon);
+        if (print_stats) std::cerr << "run_stress  stats, newton off:" << stats << std::endl;
+
+        stats.reset();
+        id     = lmp->modify->find_compute("sum");
+        energy = lmp->modify->compute[id]->compute_scalar();
+        EXPECT_FP_LE_WITH_EPS(improper->energy, test_config.run_energy, epsilon);
+        // TODO: this is currently broken for USER-OMP with improper style hybrid
+        // needs to be fixed in the main code somewhere. Not sure where, though.
+        if (test_config.improper_style.substr(0, 6) != "hybrid")
+            EXPECT_FP_LE_WITH_EPS(improper->energy, energy, epsilon);
+        if (print_stats) std::cerr << "run_energy  stats, newton off:" << stats << std::endl;
+    }
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    cleanup_lammps(lmp, test_config);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+};
diff --git a/unittest/force-styles/test_main.cpp b/unittest/force-styles/test_main.cpp
index 69a2b96822..e26eb6a8fb 100644
--- a/unittest/force-styles/test_main.cpp
+++ b/unittest/force-styles/test_main.cpp
@@ -16,16 +16,19 @@
 #include "test_config.h"
 #include "test_config_reader.h"
 #include "utils.h"
+#include "yaml_writer.h"
 #include "gmock/gmock.h"
 #include "gtest/gtest.h"
 
 #include <cstdlib>
 #include <cstring>
+#include <ctime>
 #include <iostream>
 #include <mpi.h>
 #include <vector>
 
 using LAMMPS_NS::utils::split_words;
+using LAMMPS_NS::utils::trim;
 
 // common read_yaml_file function
 bool read_yaml_file(const char *infile, TestConfig &config)
@@ -37,6 +40,55 @@ bool read_yaml_file(const char *infile, TestConfig &config)
     return true;
 }
 
+// write out common header items for yaml files
+void write_yaml_header(YamlWriter *writer,
+                       TestConfig *cfg,
+                       const char *version)
+{
+    // lammps_version
+    writer->emit("lammps_version", version);
+
+    // date_generated
+    std::time_t now = time(NULL);
+    std::string block = trim(ctime(&now));
+    writer->emit("date_generated", block);
+
+    // epsilon
+    writer->emit("epsilon", cfg->epsilon);
+
+    // skip tests
+    block.clear();
+    for (auto &skip : cfg->skip_tests) {
+        if (block.empty()) block = skip;
+        else block += " " + skip;
+    }
+    writer->emit("skip_tests", block);
+
+    // prerequisites
+    block.clear();
+    for (auto &prerequisite : cfg->prerequisites) {
+        block += prerequisite.first + " " + prerequisite.second + "\n";
+    }
+    writer->emit_block("prerequisites", block);
+
+    // pre_commands
+    block.clear();
+    for (auto &command : cfg->pre_commands) {
+        block += command + "\n";
+    }
+    writer->emit_block("pre_commands", block);
+
+    // post_commands
+    block.clear();
+    for (auto &command : cfg->post_commands) {
+        block += command + "\n";
+    }
+    writer->emit_block("post_commands", block);
+
+    // input_file
+    writer->emit("input_file", cfg->input_file);
+}
+
 // need to be defined in unit test body
 extern void generate_yaml_file(const char *, const TestConfig &);
 
diff --git a/unittest/force-styles/test_main.h b/unittest/force-styles/test_main.h
index ee0be2a637..0f30467f6b 100644
--- a/unittest/force-styles/test_main.h
+++ b/unittest/force-styles/test_main.h
@@ -22,6 +22,10 @@ extern bool print_stats;
 extern bool verbose;
 extern std::string INPUT_FOLDER;
 
+// convenience method to write out common entries
+void write_yaml_header(class YamlWriter *writer, TestConfig *cfg,
+                       const char *version);
+
 #define EXPECT_FP_LE_WITH_EPS(val1, val2, eps)                \
     do {                                                      \
         const double diff = fabs(val1 - val2);                \
@@ -31,10 +35,11 @@ extern std::string INPUT_FOLDER;
         EXPECT_PRED_FORMAT2(::testing::DoubleLE, err, eps);   \
     } while (0);
 
-#endif
-
 #if defined _WIN32
 static const char PATH_SEP = '\\';
 #else
 static const char PATH_SEP = '/';
 #endif
+
+#endif
+
diff --git a/unittest/force-styles/test_pair_style.cpp b/unittest/force-styles/test_pair_style.cpp
index c5d1c1b42a..5ea7fc371c 100644
--- a/unittest/force-styles/test_pair_style.cpp
+++ b/unittest/force-styles/test_pair_style.cpp
@@ -40,7 +40,6 @@
 #include <cstdio>
 #include <cstdlib>
 #include <cstring>
-#include <ctime>
 #include <mpi.h>
 
 #include <map>
@@ -125,6 +124,13 @@ LAMMPS *init_lammps(int argc, char **argv, const TestConfig &cfg, const bool new
         command("pair_coeff " + pair_coeff);
     }
 
+    // set this here explicitly to a setting different
+    // from the default, so we can spot YAML files for
+    // long-range interactions that do not include these
+    // settings. they will fail after restart or read data.
+    command("pair_modify table 0");
+    command("pair_modify table/disp 0");
+
     for (auto &post_command : cfg.post_commands) {
         command(post_command);
     }
@@ -238,41 +244,8 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
 
     YamlWriter writer(outfile);
 
-    // lammps_version
-    writer.emit("lammps_version", lmp->version);
-
-    // date_generated
-    std::time_t now = time(NULL);
-    block           = ctime(&now);
-    block           = block.substr(0, block.find("\n") - 1);
-    writer.emit("date_generated", block);
-
-    // epsilon
-    writer.emit("epsilon", config.epsilon);
-
-    // prerequisites
-    block.clear();
-    for (auto &prerequisite : config.prerequisites) {
-        block += prerequisite.first + " " + prerequisite.second + "\n";
-    }
-    writer.emit_block("prerequisites", block);
-
-    // pre_commands
-    block.clear();
-    for (auto &command : config.pre_commands) {
-        block += command + "\n";
-    }
-    writer.emit_block("pre_commands", block);
-
-    // post_commands
-    block.clear();
-    for (auto &command : config.post_commands) {
-        block += command + "\n";
-    }
-    writer.emit_block("post_commands", block);
-
-    // input_file
-    writer.emit("input_file", config.input_file);
+    // write yaml header
+    write_yaml_header(&writer, &test_config, lmp->version);
 
     // pair_style
     writer.emit("pair_style", config.pair_style);
@@ -307,8 +280,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
 
     // init_forces
     block.clear();
-    auto f   = lmp->atom->f;
-    auto tag = lmp->atom->tag;
+    auto f = lmp->atom->f;
     for (int i = 1; i <= natoms; ++i) {
         const int j = lmp->atom->map(i);
         block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]);
@@ -331,8 +303,7 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
     writer.emit_block("run_stress", block);
 
     block.clear();
-    f   = lmp->atom->f;
-    tag = lmp->atom->tag;
+    f = lmp->atom->f;
     for (int i = 1; i <= natoms; ++i) {
         const int j = lmp->atom->map(i);
         block += fmt::format("{:3} {:23.16e} {:23.16e} {:23.16e}\n", i, f[j][0], f[j][1], f[j][2]);
@@ -345,6 +316,8 @@ void generate_yaml_file(const char *outfile, const TestConfig &config)
 
 TEST(PairStyle, plain)
 {
+    if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
+
     const char *args[] = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite"};
 
     char **argv = (char **)args;
@@ -627,9 +600,14 @@ TEST(PairStyle, plain)
 TEST(PairStyle, omp)
 {
     if (!LAMMPS::is_installed_pkg("USER-OMP")) GTEST_SKIP();
+    if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
+
     const char *args[] = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite",
                           "-pk",       "omp",  "4",    "-sf",   "omp"};
 
+    // cannot run dpd styles with more than 1 thread due to using multiple pRNGs
+    if (utils::strmatch(test_config.pair_style, "^dpd")) args[8] = "1";
+
     char **argv = (char **)args;
     int argc    = sizeof(args) / sizeof(char *);
 
@@ -651,14 +629,6 @@ TEST(PairStyle, omp)
     EXPECT_THAT(output, StartsWith("LAMMPS ("));
     EXPECT_THAT(output, HasSubstr("Loop time"));
 
-    if (utils::strmatch(test_config.pair_style, "^dpd")) {
-        std::cerr << "Skipping pair style " << lmp->force->pair_style << "\n";
-        if (!verbose) ::testing::internal::CaptureStdout();
-        cleanup_lammps(lmp, test_config);
-        if (!verbose) ::testing::internal::GetCapturedStdout();
-        GTEST_SKIP();
-    }
-
     // abort if running in parallel and not all atoms are local
     const int nlocal = lmp->atom->nlocal;
     ASSERT_EQ(lmp->atom->natoms, nlocal);
@@ -806,13 +776,136 @@ TEST(PairStyle, omp)
     if (!verbose) ::testing::internal::GetCapturedStdout();
 };
 
+TEST(PairStyle, gpu)
+{
+    if (!LAMMPS::is_installed_pkg("GPU")) GTEST_SKIP();
+    if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
+
+    const char *args_neigh[] = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite", "-sf", "gpu"};
+    const char *args_noneigh[] = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite", "-sf", "gpu", "-pk", "gpu", "0", "neigh", "no"};
+
+    char **argv = (char **)args_neigh;
+    int argc    = sizeof(args_neigh) / sizeof(char *);
+
+    // cannot use GPU neighbor list with hybrid pair style (yet)
+    if (test_config.pair_style.substr(0, 6) == "hybrid") {
+        argv = (char **)args_noneigh;
+        argc    = sizeof(args_noneigh) / sizeof(char *);
+    }
+
+    ::testing::internal::CaptureStdout();
+    LAMMPS *lmp = init_lammps(argc, argv, test_config, false);
+
+    std::string output = ::testing::internal::GetCapturedStdout();
+    if (verbose) std::cout << output;
+
+    if (!lmp) {
+        std::cerr << "One or more prerequisite styles with /gpu suffix\n"
+                     "are not available in this LAMMPS configuration:\n";
+        for (auto &prerequisite : test_config.prerequisites) {
+            std::cerr << prerequisite.first << "_style " << prerequisite.second << "\n";
+        }
+        GTEST_SKIP();
+    }
+
+    EXPECT_THAT(output, StartsWith("LAMMPS ("));
+    EXPECT_THAT(output, HasSubstr("Loop time"));
+
+    // abort if running in parallel and not all atoms are local
+    const int nlocal = lmp->atom->nlocal;
+    ASSERT_EQ(lmp->atom->natoms, nlocal);
+
+    // relax error for GPU package depending on precision setting
+    double epsilon = test_config.epsilon;
+    if (Info::has_accelerator_feature("GPU","precision","double"))
+        epsilon *= 7.5;
+    else if (Info::has_accelerator_feature("GPU","precision","mixed"))
+        epsilon *= 5.0e8;
+    else epsilon *= 1.0e10;
+    // relax test precision when using pppm and single precision FFTs, but only when also running with double precision
+#if defined(FFT_SINGLE)
+    if (lmp->force->kspace && lmp->force->kspace->compute_flag && Info::has_accelerator_feature("GPU","precision","double"))
+        if (utils::strmatch(lmp->force->kspace_style, "^pppm")) epsilon *= 2.0e8;
+#endif
+    const std::vector<coord_t> &f_ref = test_config.init_forces;
+    const std::vector<coord_t> &f_run = test_config.run_forces;
+    ErrorStats stats;
+
+    auto f   = lmp->atom->f;
+    auto tag = lmp->atom->tag;
+    stats.reset();
+    for (int i = 0; i < nlocal; ++i) {
+        EXPECT_FP_LE_WITH_EPS(f[i][0], f_ref[tag[i]].x, epsilon);
+        EXPECT_FP_LE_WITH_EPS(f[i][1], f_ref[tag[i]].y, epsilon);
+        EXPECT_FP_LE_WITH_EPS(f[i][2], f_ref[tag[i]].z, epsilon);
+    }
+    if (print_stats) std::cerr << "init_forces stats, newton off:" << stats << std::endl;
+
+    auto pair   = lmp->force->pair;
+    auto stress = pair->virial;
+    stats.reset();
+    EXPECT_FP_LE_WITH_EPS(stress[0], test_config.init_stress.xx, 10 * epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[1], test_config.init_stress.yy, 10 * epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[2], test_config.init_stress.zz, 10 * epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[3], test_config.init_stress.xy, 10 * epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[4], test_config.init_stress.xz, 10 * epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[5], test_config.init_stress.yz, 10 * epsilon);
+    if (print_stats) std::cerr << "init_stress stats, newton off:" << stats << std::endl;
+
+    stats.reset();
+    EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.init_vdwl, epsilon);
+    EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.init_coul, epsilon);
+    if (print_stats) std::cerr << "init_energy stats, newton off:" << stats << std::endl;
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    run_lammps(lmp);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+
+    f   = lmp->atom->f;
+    tag = lmp->atom->tag;
+    stats.reset();
+    for (int i = 0; i < nlocal; ++i) {
+        EXPECT_FP_LE_WITH_EPS(f[i][0], f_run[tag[i]].x, 5 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(f[i][1], f_run[tag[i]].y, 5 * epsilon);
+        EXPECT_FP_LE_WITH_EPS(f[i][2], f_run[tag[i]].z, 5 * epsilon);
+    }
+    if (print_stats) std::cerr << "run_forces  stats, newton off:" << stats << std::endl;
+
+    stress = pair->virial;
+    stats.reset();
+    EXPECT_FP_LE_WITH_EPS(stress[0], test_config.run_stress.xx, 10 * epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[1], test_config.run_stress.yy, 10 * epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[2], test_config.run_stress.zz, 10 * epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[3], test_config.run_stress.xy, 10 * epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[4], test_config.run_stress.xz, 10 * epsilon);
+    EXPECT_FP_LE_WITH_EPS(stress[5], test_config.run_stress.yz, 10 * epsilon);
+    if (print_stats) std::cerr << "run_stress  stats, newton off:" << stats << std::endl;
+
+    stats.reset();
+    auto id     = lmp->modify->find_compute("sum");
+    auto energy = lmp->modify->compute[id]->compute_scalar();
+    EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.run_vdwl, epsilon);
+    EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.run_coul, epsilon);
+    EXPECT_FP_LE_WITH_EPS((pair->eng_vdwl + pair->eng_coul), energy, epsilon);
+    if (print_stats) std::cerr << "run_energy  stats, newton off:" << stats << std::endl;
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    cleanup_lammps(lmp, test_config);
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+};
+
 TEST(PairStyle, intel)
 {
     if (!LAMMPS::is_installed_pkg("USER-INTEL")) GTEST_SKIP();
+    if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
+
     const char *args[] = {"PairStyle", "-log",  "none", "-echo", "screen", "-nocite",
                           "-pk",       "intel", "0",    "mode",  "double", "omp",
                           "4",         "lrt",   "no",   "-sf",   "intel"};
 
+    // cannot use more than 1 thread for dpd styles due to pRNG
+    if (utils::strmatch(test_config.pair_style, "^dpd")) args[12] = "1";
+
     char **argv = (char **)args;
     int argc    = sizeof(args) / sizeof(char *);
 
@@ -831,24 +924,6 @@ TEST(PairStyle, intel)
         GTEST_SKIP();
     }
 
-    if ((test_config.pair_style == "rebo")
-        || utils::strmatch(test_config.pair_style, "^dpd")
-        || utils::strmatch(test_config.pair_style, "^tersoff.* shift ")) {
-        std::cerr << "Skipping pair style " << lmp->force->pair_style << "\n";
-        if (!verbose) ::testing::internal::CaptureStdout();
-        cleanup_lammps(lmp, test_config);
-        if (!verbose) ::testing::internal::GetCapturedStdout();
-        GTEST_SKIP();
-    }
-
-    if (lmp->force->kspace && utils::strmatch(lmp->force->kspace_style, "^pppm/disp/intel")) {
-        if (!verbose) ::testing::internal::CaptureStdout();
-        cleanup_lammps(lmp, test_config);
-        if (!verbose) ::testing::internal::GetCapturedStdout();
-        std::cerr << "Skipping kspace style pppm/disp/intel\n";
-        GTEST_SKIP();
-    }
-
     // relax error a bit for USER-INTEL package
     double epsilon = 7.5 * test_config.epsilon;
     // relax test precision when using pppm and single precision FFTs
@@ -949,6 +1024,8 @@ TEST(PairStyle, intel)
 TEST(PairStyle, opt)
 {
     if (!LAMMPS::is_installed_pkg("OPT")) GTEST_SKIP();
+    if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
+
     const char *args[] = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite", "-sf", "opt"};
 
     char **argv = (char **)args;
@@ -1054,6 +1131,8 @@ TEST(PairStyle, opt)
 
 TEST(PairStyle, single)
 {
+    if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
+
     const char *args[] = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite"};
 
     char **argv = (char **)args;
@@ -1311,6 +1390,8 @@ TEST(PairStyle, single)
 
 TEST(PairStyle, extract)
 {
+    if (test_config.skip_tests.count(test_info_->name())) GTEST_SKIP();
+
     const char *args[] = {"PairStyle", "-log", "none", "-echo", "screen", "-nocite"};
 
     char **argv = (char **)args;
diff --git a/unittest/force-styles/tests/angle-charmm.yaml b/unittest/force-styles/tests/angle-charmm.yaml
index 3d0dc17371..83c9609995 100644
--- a/unittest/force-styles/tests/angle-charmm.yaml
+++ b/unittest/force-styles/tests/angle-charmm.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:34 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:23 2021
 epsilon: 5e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/angle-class2.yaml b/unittest/force-styles/tests/angle-class2.yaml
index a82e2f66b3..ffd48d7727 100644
--- a/unittest/force-styles/tests/angle-class2.yaml
+++ b/unittest/force-styles/tests/angle-class2.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:34 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:23 2021
 epsilon: 2.5e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/angle-class2_p6.yaml b/unittest/force-styles/tests/angle-class2_p6.yaml
index f8b3982573..72ee6626c8 100644
--- a/unittest/force-styles/tests/angle-class2_p6.yaml
+++ b/unittest/force-styles/tests/angle-class2_p6.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:34 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:23 2021
 epsilon: 2.5e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/angle-cosine.yaml b/unittest/force-styles/tests/angle-cosine.yaml
index 69d3c7439d..3b80dfe647 100644
--- a/unittest/force-styles/tests/angle-cosine.yaml
+++ b/unittest/force-styles/tests/angle-cosine.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:34 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:23 2021
 epsilon: 2.5e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/angle-cosine_delta.yaml b/unittest/force-styles/tests/angle-cosine_delta.yaml
index 131e91789f..e59eda767f 100644
--- a/unittest/force-styles/tests/angle-cosine_delta.yaml
+++ b/unittest/force-styles/tests/angle-cosine_delta.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:34 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:23 2021
 epsilon: 2.5e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/angle-cosine_periodic.yaml b/unittest/force-styles/tests/angle-cosine_periodic.yaml
index 814c837dcd..84d8ff1194 100644
--- a/unittest/force-styles/tests/angle-cosine_periodic.yaml
+++ b/unittest/force-styles/tests/angle-cosine_periodic.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:34 202
+lammps_version: 8 Apr 2021
+date_generated: Thu Apr  8 09:28:11 2021
 epsilon: 2.5e-13
 prerequisites: ! |
   atom full
@@ -11,32 +11,32 @@ input_file: in.fourmol
 angle_style: cosine/periodic
 angle_coeff: ! |
   1  75.0  1 2
-  2  45.0  1 2
+  2  45.0 -1 2
   3  50.0 -1 3
   4 100.0 -1 4
-equilibrium: 4 3.141592653589793 3.141592653589793 3.141592653589793 3.141592653589793
+equilibrium: 4 3.141592653589793 1.5707963267948966 2.0943951023931957 2.356194490192345
 extract: ! ""
 natoms: 29
-init_energy: 946.676664091363
-init_stress: ! |2-
-   3.8581448829084906e+00 -6.3926599144452858e+01  6.0068454261544439e+01  1.4347370855129017e+02  1.0109551149053127e+02  4.9470344115369670e+01
+init_energy: 605.3643061001458
+init_stress: ! |-
+  -1.7082420754402889e+01 -7.3281097507808681e+00  2.4410530505183818e+01  8.5827033671406951e+01  1.4260977966148616e+02  4.1579557432232576e+01
 init_forces: ! |2
     1  7.9609486050127529e+00 -3.9274211736421961e+01 -3.8917410871887981e+01
     2  4.6997439470662350e+00  3.8052682089524090e+01  3.0599010994189470e+01
-    3 -4.4330179925982058e+01 -1.6514501437366098e+00  1.9894582317318523e+01
-    4  1.1465928779203908e+01 -7.1462736556935234e+00 -1.8983545733370338e+01
-    5  2.7634466780141157e+01  1.5504150132065057e+01  1.0078115065618357e+01
-    6  2.2512674572611367e+01 -5.4260358088923418e+01 -6.0646506351853276e+01
+    3 -7.1532072701475698e+01  9.6873528247272844e+01  7.3410935137796983e+01
+    4  3.1784763224659116e+01 -4.4133218046130608e+01 -6.2234613362865147e+01
+    5  5.8817481848549889e+01 -2.5112568523390145e+01  3.9611729278121981e+00
+    6 -8.7258065964885336e+00 -4.2663580774228997e+01 -1.6819642012415606e+01
     7 -1.5578858996464229e+01  1.3895348629116569e+01 -3.3939856789628062e+00
-    8 -2.6028225001107934e+00  4.7418887884887312e+01  1.2659217319984802e+02
-    9  9.4419020144376677e+00 -1.3812152922900303e+01  1.2280697239365450e+00
-   10  3.7181742871134183e+01 -2.6592777970320334e+01 -1.0034832175946605e+02
-   11  1.1888648487599809e+01 -1.7288532453781471e+00 -1.8714004234488471e+00
-   12  1.3452345752647041e+01  3.9195153629390539e+01 -3.9429673136141247e+01
-   13 -4.6656310032990458e+00 -1.2502935413462930e+01  1.4918864440944628e+01
-   14 -2.1383527724886850e+01 -9.3422692044635554e+00  7.5125645645164223e+00
-   15 -8.0644375221897171e+00 -2.6783296801963008e+00  6.9267625241565547e+00
-   16 -7.0395776185793807e+01  4.3227686209287491e+01  3.0567216126495769e+01
+    8 -1.6678237064738614e+01 -2.6557373913973738e+01  8.7708427797183326e+00
+    9 -9.4419020144376677e+00  1.3812152922900303e+01 -1.2280697239365450e+00
+   10  1.0844630504236606e+02  1.9274264686364820e+01  1.2594098114786526e+01
+   11 -1.1888648487599809e+01  1.7288532453781471e+00  1.8714004234488471e+00
+   12  9.7432958614920665e+01  1.1284647087939499e+02 -1.3445218835244805e+02
+   13 -2.2887258478933525e+01 -5.9815335453575649e+01  4.1237962971772127e+01
+   14 -4.6498844054867675e+01 -3.0251289808967520e+01  1.5556535565006259e+01
+   15 -5.3477741242848616e+01 -1.7885978453267143e+01  4.6284681424489207e+01
+   16 -7.3215663693592745e+01  1.7514552522777997e+01  7.4857846653898914e+00
    17  2.0782832048872386e+01 -2.8304296512773977e+01  1.5273484998106287e+01
    18  1.6481336531704756e+00  1.7222946144801426e+01 -6.9896289164966490e+01
    19 -2.0180190840279820e+01 -2.5140421523544326e+01  2.9933594625645306e+01
@@ -50,27 +50,27 @@ init_forces: ! |2
    27 -8.7971258084923178e+00  7.2217511410368814e+01 -2.4599681382405976e+01
    28 -1.9235439225569891e+01 -4.3179911322776611e+01  1.0030656861974458e+00
    29  2.8032565034062209e+01 -2.9037600087592210e+01  2.3596615696208531e+01
-run_energy: 945.667120914027
-run_stress: ! |2-
-   4.9007195370705645e+00 -6.4584848054201885e+01  5.9684128517131313e+01  1.4440631784196160e+02  1.0147779649040916e+02  5.0605123164347972e+01
+run_energy: 603.8182365368202
+run_stress: ! |-
+  -1.6098625319219664e+01 -7.7961962067566510e+00  2.3894821525976329e+01  8.7036156470651477e+01  1.4262918929621054e+02  4.2523803236880880e+01
 run_forces: ! |2
-    1  8.0595707378962782e+00 -3.9275884216073550e+01 -3.8921834622274609e+01
-    2  4.6450877231394490e+00  3.7989319504376653e+01  3.0709930231636147e+01
-    3 -4.4174062041610540e+01 -1.3116774304574319e+00  1.9852389406583850e+01
-    4  1.1432955350908090e+01 -7.3978491536336328e+00 -1.8963452260213845e+01
-    5  2.7565769765719310e+01  1.5533965769082254e+01  1.0064393083030197e+01
-    6  2.2437947870916961e+01 -5.4321180615060769e+01 -6.0748488446866872e+01
-    7 -1.5585343433722571e+01  1.3904433399215314e+01 -3.4020204287915634e+00
-    8 -2.7173598979194153e+00  4.7428178462168347e+01  1.2654691883960646e+02
-    9  9.4915406599908749e+00 -1.3885257714808199e+01  1.2160209239091246e+00
-   10  3.7036130179485966e+01 -2.6384482125884212e+01 -1.0013051660330657e+02
-   11  1.1913327728618880e+01 -1.7105485662994653e+00 -1.8898750666441195e+00
-   12  1.3449580650332301e+01  3.9344535800585398e+01 -3.9552691785632291e+01
-   13 -4.6002052262583266e+00 -1.2370495939576998e+01  1.4765847794019894e+01
-   14 -2.1313398317698834e+01 -9.6666833306404527e+00  7.4826992840481967e+00
-   15 -8.0459573339780484e+00 -2.8098768831377434e+00  7.2021609989661499e+00
-   16 -7.0394187900784956e+01  4.3284348202675552e+01  3.0478355256814506e+01
-   17  2.0798603484964556e+01 -2.8350845162531051e+01  1.5290163395115368e+01
+    1  8.1036664069391833e+00 -3.9279459516104339e+01 -3.8959949625007155e+01
+    2  4.6488532958171156e+00  3.7987813821226069e+01  3.0712083303318757e+01
+    3 -7.1419656269516480e+01  9.7015207052323333e+01  7.3123837986656483e+01
+    4  3.1774739774255771e+01 -4.4324760214341296e+01 -6.1918121921961003e+01
+    5  5.8630133295649813e+01 -2.5003101567718115e+01  3.8957656941403842e+00
+    6 -8.6686835699933500e+00 -4.2717543793109854e+01 -1.6944132920021204e+01
+    7 -1.5605967450730276e+01  1.3924972058096937e+01 -3.4081311693274161e+00
+    8 -1.6735469954990947e+01 -2.6654949908594496e+01  8.9412902423392993e+00
+    9 -9.4705763934675620e+00  1.3861186924074314e+01 -1.2218212802251793e+00
+   10  1.0864309846473817e+02  1.9311615651482960e+01  1.2534898619395602e+01
+   11 -1.1889594908454491e+01  1.6849924892427488e+00  1.9039966312260486e+00
+   12  9.6643785665770423e+01  1.1329932305772147e+02 -1.3435213826206018e+02
+   13 -2.2815824864999897e+01 -5.9701629573330088e+01  4.1148977584672039e+01
+   14 -4.6226658006998740e+01 -3.0469540424436548e+01  1.5534272011399247e+01
+   15 -5.3141801628038777e+01 -1.8156497866651446e+01  4.6272398149175629e+01
+   16 -7.3254211788300807e+01  1.7569251761827239e+01  7.4522974142679850e+00
+   17  2.0784167932320894e+01 -2.8346879951708846e+01  1.5284477542010659e+01
    18  1.7456021018344252e+00  1.7528557172698406e+01 -7.0852460721917453e+01
    19 -2.0389936120749365e+01 -2.5462340563923114e+01  3.0421727677614534e+01
    20  1.8644334018914940e+01  7.9337833912247095e+00  4.0430733044302912e+01
diff --git a/unittest/force-styles/tests/angle-cosine_shift.yaml b/unittest/force-styles/tests/angle-cosine_shift.yaml
index 3ea5e257e0..0518db6d83 100644
--- a/unittest/force-styles/tests/angle-cosine_shift.yaml
+++ b/unittest/force-styles/tests/angle-cosine_shift.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:34 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:23 2021
 epsilon: 2.5e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/angle-cosine_shift_exp.yaml b/unittest/force-styles/tests/angle-cosine_shift_exp.yaml
index cf19a26b1f..f237af9bb2 100644
--- a/unittest/force-styles/tests/angle-cosine_shift_exp.yaml
+++ b/unittest/force-styles/tests/angle-cosine_shift_exp.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:34 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:24 2021
 epsilon: 2.5e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/angle-cosine_squared.yaml b/unittest/force-styles/tests/angle-cosine_squared.yaml
index c9ab2e5448..ad00a9e357 100644
--- a/unittest/force-styles/tests/angle-cosine_squared.yaml
+++ b/unittest/force-styles/tests/angle-cosine_squared.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:34 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:24 2021
 epsilon: 2.5e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/angle-cross.yaml b/unittest/force-styles/tests/angle-cross.yaml
index ccaf5f3be6..5e5db1d8cb 100644
--- a/unittest/force-styles/tests/angle-cross.yaml
+++ b/unittest/force-styles/tests/angle-cross.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:34 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:24 2021
 epsilon: 2.5e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/angle-fourier.yaml b/unittest/force-styles/tests/angle-fourier.yaml
index d36d2cefd7..487458bf60 100644
--- a/unittest/force-styles/tests/angle-fourier.yaml
+++ b/unittest/force-styles/tests/angle-fourier.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:34 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:24 2021
 epsilon: 2.5e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/angle-fourier_simple.yaml b/unittest/force-styles/tests/angle-fourier_simple.yaml
index abd9218c7f..ee318b013f 100644
--- a/unittest/force-styles/tests/angle-fourier_simple.yaml
+++ b/unittest/force-styles/tests/angle-fourier_simple.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:34 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:24 2021
 epsilon: 2.5e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/angle-gaussian.yaml b/unittest/force-styles/tests/angle-gaussian.yaml
index 0103811913..dd11d73b1f 100644
--- a/unittest/force-styles/tests/angle-gaussian.yaml
+++ b/unittest/force-styles/tests/angle-gaussian.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 29 Oct 2020
-date_generated: Sat Nov 14 17:18:12 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:24 2021
 epsilon: 2.5e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/angle-harmonic.yaml b/unittest/force-styles/tests/angle-harmonic.yaml
index 6d9cf67210..7490bf6764 100644
--- a/unittest/force-styles/tests/angle-harmonic.yaml
+++ b/unittest/force-styles/tests/angle-harmonic.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:34 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:24 2021
 epsilon: 5e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/angle-hybrid.yaml b/unittest/force-styles/tests/angle-hybrid.yaml
index f68d23e790..a46c6c69e4 100644
--- a/unittest/force-styles/tests/angle-hybrid.yaml
+++ b/unittest/force-styles/tests/angle-hybrid.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:34 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:24 2021
 epsilon: 2.5e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/angle-mm3.yaml b/unittest/force-styles/tests/angle-mm3.yaml
index d4bf2b8cb5..cf857f86d5 100644
--- a/unittest/force-styles/tests/angle-mm3.yaml
+++ b/unittest/force-styles/tests/angle-mm3.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:35 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:24 2021
 epsilon: 2.5e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/angle-quartic.yaml b/unittest/force-styles/tests/angle-quartic.yaml
index 912825d3a2..3fd927ac4a 100644
--- a/unittest/force-styles/tests/angle-quartic.yaml
+++ b/unittest/force-styles/tests/angle-quartic.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:35 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:25 2021
 epsilon: 4e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/angle-table_linear.yaml b/unittest/force-styles/tests/angle-table_linear.yaml
index 7dc66d9edf..979750b11c 100644
--- a/unittest/force-styles/tests/angle-table_linear.yaml
+++ b/unittest/force-styles/tests/angle-table_linear.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:35 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:25 2021
 epsilon: 5e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/angle-table_spline.yaml b/unittest/force-styles/tests/angle-table_spline.yaml
index 10edec26fd..7adb7240ec 100644
--- a/unittest/force-styles/tests/angle-table_spline.yaml
+++ b/unittest/force-styles/tests/angle-table_spline.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:35 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:25 2021
 epsilon: 5e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/angle-zero.yaml b/unittest/force-styles/tests/angle-zero.yaml
index 71f4451d72..b2f1a0ec90 100644
--- a/unittest/force-styles/tests/angle-zero.yaml
+++ b/unittest/force-styles/tests/angle-zero.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:35 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:25 2021
 epsilon: 1e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/atomic-pair-adp.yaml b/unittest/force-styles/tests/atomic-pair-adp.yaml
index c8eb06a3be..8d8a707bff 100644
--- a/unittest/force-styles/tests/atomic-pair-adp.yaml
+++ b/unittest/force-styles/tests/atomic-pair-adp.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:21 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:58 2021
 epsilon: 5e-13
 prerequisites: ! |
   pair adp
diff --git a/unittest/force-styles/tests/atomic-pair-atm.yaml b/unittest/force-styles/tests/atomic-pair-atm.yaml
index 0dbd3b2e92..0fc90345a3 100644
--- a/unittest/force-styles/tests/atomic-pair-atm.yaml
+++ b/unittest/force-styles/tests/atomic-pair-atm.yaml
@@ -1,12 +1,12 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:21 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:58 2021
 epsilon: 5e-12
 prerequisites: ! |
   pair atm
 pre_commands: ! |
   variable newton_pair delete
-  variable newton_pair index on
+  if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! ""
 input_file: in.metal
 pair_style: atm 12.0 5.0
diff --git a/unittest/force-styles/tests/atomic-pair-beck.yaml b/unittest/force-styles/tests/atomic-pair-beck.yaml
index e2398914a2..3faebc561b 100644
--- a/unittest/force-styles/tests/atomic-pair-beck.yaml
+++ b/unittest/force-styles/tests/atomic-pair-beck.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:21 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:59 2021
 epsilon: 5e-13
 prerequisites: ! |
   pair beck
diff --git a/unittest/force-styles/tests/atomic-pair-born.yaml b/unittest/force-styles/tests/atomic-pair-born.yaml
index 4769fc729c..52fcbef141 100644
--- a/unittest/force-styles/tests/atomic-pair-born.yaml
+++ b/unittest/force-styles/tests/atomic-pair-born.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:21 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:59 2021
 epsilon: 5e-13
 prerequisites: ! |
   pair born
diff --git a/unittest/force-styles/tests/atomic-pair-colloid.yaml b/unittest/force-styles/tests/atomic-pair-colloid.yaml
index 9ac3710674..537ac447b5 100644
--- a/unittest/force-styles/tests/atomic-pair-colloid.yaml
+++ b/unittest/force-styles/tests/atomic-pair-colloid.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:21 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:59 2021
 epsilon: 5e-14
 prerequisites: ! |
   pair colloid
diff --git a/unittest/force-styles/tests/atomic-pair-colloid_multi.yaml b/unittest/force-styles/tests/atomic-pair-colloid_multi.yaml
index 7923d672eb..025a7faa05 100644
--- a/unittest/force-styles/tests/atomic-pair-colloid_multi.yaml
+++ b/unittest/force-styles/tests/atomic-pair-colloid_multi.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:21 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:59 2021
 epsilon: 5e-14
 prerequisites: ! |
   pair colloid
diff --git a/unittest/force-styles/tests/atomic-pair-colloid_multi_tri.yaml b/unittest/force-styles/tests/atomic-pair-colloid_multi_tri.yaml
index 38d51f3566..9ead662a06 100644
--- a/unittest/force-styles/tests/atomic-pair-colloid_multi_tri.yaml
+++ b/unittest/force-styles/tests/atomic-pair-colloid_multi_tri.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:21 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:59 2021
 epsilon: 5e-13
 prerequisites: ! |
   pair colloid
diff --git a/unittest/force-styles/tests/atomic-pair-colloid_tiled.yaml b/unittest/force-styles/tests/atomic-pair-colloid_tiled.yaml
index 516395e3c2..be3ba744d0 100644
--- a/unittest/force-styles/tests/atomic-pair-colloid_tiled.yaml
+++ b/unittest/force-styles/tests/atomic-pair-colloid_tiled.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:21 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:59 2021
 epsilon: 5e-14
 prerequisites: ! |
   pair colloid
diff --git a/unittest/force-styles/tests/atomic-pair-colloid_tiled_tri.yaml b/unittest/force-styles/tests/atomic-pair-colloid_tiled_tri.yaml
index b52ad6fe37..cd6c7595e8 100644
--- a/unittest/force-styles/tests/atomic-pair-colloid_tiled_tri.yaml
+++ b/unittest/force-styles/tests/atomic-pair-colloid_tiled_tri.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:21 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:59 2021
 epsilon: 5e-13
 prerequisites: ! |
   pair colloid
diff --git a/unittest/force-styles/tests/atomic-pair-eam.yaml b/unittest/force-styles/tests/atomic-pair-eam.yaml
index 455f932258..c606813d56 100644
--- a/unittest/force-styles/tests/atomic-pair-eam.yaml
+++ b/unittest/force-styles/tests/atomic-pair-eam.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:21 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:00 2021
 epsilon: 6e-12
 prerequisites: ! |
   pair eam
diff --git a/unittest/force-styles/tests/atomic-pair-eam_alloy.yaml b/unittest/force-styles/tests/atomic-pair-eam_alloy.yaml
index a2d39bdd7c..072a0a97c0 100644
--- a/unittest/force-styles/tests/atomic-pair-eam_alloy.yaml
+++ b/unittest/force-styles/tests/atomic-pair-eam_alloy.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:22 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:00 2021
 epsilon: 5e-12
 prerequisites: ! |
   pair eam/alloy
diff --git a/unittest/force-styles/tests/atomic-pair-eam_alloy_real.yaml b/unittest/force-styles/tests/atomic-pair-eam_alloy_real.yaml
index 4684951547..033c341f08 100644
--- a/unittest/force-styles/tests/atomic-pair-eam_alloy_real.yaml
+++ b/unittest/force-styles/tests/atomic-pair-eam_alloy_real.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:22 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:00 2021
 epsilon: 7.5e-12
 prerequisites: ! |
   pair eam/alloy
diff --git a/unittest/force-styles/tests/atomic-pair-eam_cd.yaml b/unittest/force-styles/tests/atomic-pair-eam_cd.yaml
index c1d189e1d8..bda14a9e5a 100644
--- a/unittest/force-styles/tests/atomic-pair-eam_cd.yaml
+++ b/unittest/force-styles/tests/atomic-pair-eam_cd.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:22 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:00 2021
 epsilon: 5e-12
 prerequisites: ! |
   pair eam/cd
diff --git a/unittest/force-styles/tests/atomic-pair-eam_cd_old.yaml b/unittest/force-styles/tests/atomic-pair-eam_cd_old.yaml
index 6dd89be146..4f6891bae6 100644
--- a/unittest/force-styles/tests/atomic-pair-eam_cd_old.yaml
+++ b/unittest/force-styles/tests/atomic-pair-eam_cd_old.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:22 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:00 2021
 epsilon: 5e-12
 prerequisites: ! |
   pair eam/cd/old
diff --git a/unittest/force-styles/tests/atomic-pair-eam_cd_real.yaml b/unittest/force-styles/tests/atomic-pair-eam_cd_real.yaml
index bf5269b8cb..e2ac5f0cae 100644
--- a/unittest/force-styles/tests/atomic-pair-eam_cd_real.yaml
+++ b/unittest/force-styles/tests/atomic-pair-eam_cd_real.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:22 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:00 2021
 epsilon: 5e-12
 prerequisites: ! |
   pair eam/cd
diff --git a/unittest/force-styles/tests/atomic-pair-eam_fs.yaml b/unittest/force-styles/tests/atomic-pair-eam_fs.yaml
index f978b7d444..89ad740424 100644
--- a/unittest/force-styles/tests/atomic-pair-eam_fs.yaml
+++ b/unittest/force-styles/tests/atomic-pair-eam_fs.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:22 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:01 2021
 epsilon: 5e-12
 prerequisites: ! |
   pair eam/fs
diff --git a/unittest/force-styles/tests/atomic-pair-eam_fs_real.yaml b/unittest/force-styles/tests/atomic-pair-eam_fs_real.yaml
index eae925a38d..bf7f4f338b 100644
--- a/unittest/force-styles/tests/atomic-pair-eam_fs_real.yaml
+++ b/unittest/force-styles/tests/atomic-pair-eam_fs_real.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:22 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:01 2021
 epsilon: 7.5e-12
 prerequisites: ! |
   pair eam/fs
diff --git a/unittest/force-styles/tests/atomic-pair-eam_he.yaml b/unittest/force-styles/tests/atomic-pair-eam_he.yaml
index f82b4182b3..001301fe1a 100644
--- a/unittest/force-styles/tests/atomic-pair-eam_he.yaml
+++ b/unittest/force-styles/tests/atomic-pair-eam_he.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Dec 2020
-date_generated: Wed Jan 13 22:16:02 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:01 2021
 epsilon: 5e-12
 prerequisites: ! |
   pair eam/he
diff --git a/unittest/force-styles/tests/atomic-pair-eam_he_real.yaml b/unittest/force-styles/tests/atomic-pair-eam_he_real.yaml
index 62324447a3..236b9538a7 100644
--- a/unittest/force-styles/tests/atomic-pair-eam_he_real.yaml
+++ b/unittest/force-styles/tests/atomic-pair-eam_he_real.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Dec 2020
-date_generated: Wed Jan 13 22:16:02 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:02 2021
 epsilon: 7.5e-12
 prerequisites: ! |
   pair eam/he
diff --git a/unittest/force-styles/tests/atomic-pair-eam_real.yaml b/unittest/force-styles/tests/atomic-pair-eam_real.yaml
index a9df9364a0..89e7c1ce0b 100644
--- a/unittest/force-styles/tests/atomic-pair-eam_real.yaml
+++ b/unittest/force-styles/tests/atomic-pair-eam_real.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:22 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:02 2021
 epsilon: 5e-12
 prerequisites: ! |
   pair eam
diff --git a/unittest/force-styles/tests/atomic-pair-edip.yaml b/unittest/force-styles/tests/atomic-pair-edip.yaml
index b1a0ae521e..91b7fd8db4 100644
--- a/unittest/force-styles/tests/atomic-pair-edip.yaml
+++ b/unittest/force-styles/tests/atomic-pair-edip.yaml
@@ -1,13 +1,13 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:22 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:02 2021
 epsilon: 7.5e-13
 prerequisites: ! |
   pair edip
 pre_commands: ! |
   echo screen
   variable newton_pair delete
-  variable newton_pair index on
+  if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
   atom_modify     map array
   units           metal
   lattice         diamond 5.43
diff --git a/unittest/force-styles/tests/atomic-pair-eim.yaml b/unittest/force-styles/tests/atomic-pair-eim.yaml
index 8e9b4ee2c0..4814029a3c 100644
--- a/unittest/force-styles/tests/atomic-pair-eim.yaml
+++ b/unittest/force-styles/tests/atomic-pair-eim.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:22 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:02 2021
 epsilon: 1e-11
 prerequisites: ! |
   pair eim
diff --git a/unittest/force-styles/tests/atomic-pair-gauss.yaml b/unittest/force-styles/tests/atomic-pair-gauss.yaml
index a6db06e019..7d4c2029db 100644
--- a/unittest/force-styles/tests/atomic-pair-gauss.yaml
+++ b/unittest/force-styles/tests/atomic-pair-gauss.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:22 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:02 2021
 epsilon: 5e-12
 prerequisites: ! |
   pair gauss
diff --git a/unittest/force-styles/tests/atomic-pair-hybrid-eam.yaml b/unittest/force-styles/tests/atomic-pair-hybrid-eam.yaml
index b3569a7e74..a681657b65 100644
--- a/unittest/force-styles/tests/atomic-pair-hybrid-eam.yaml
+++ b/unittest/force-styles/tests/atomic-pair-hybrid-eam.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:23 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:02 2021
 epsilon: 1e-11
 prerequisites: ! |
   pair eam/fs
diff --git a/unittest/force-styles/tests/atomic-pair-hybrid-eam_fs.yaml b/unittest/force-styles/tests/atomic-pair-hybrid-eam_fs.yaml
index 2098f90e13..d2f511b3ea 100644
--- a/unittest/force-styles/tests/atomic-pair-hybrid-eam_fs.yaml
+++ b/unittest/force-styles/tests/atomic-pair-hybrid-eam_fs.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:23 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:03 2021
 epsilon: 5e-12
 prerequisites: ! |
   pair eam/fs
diff --git a/unittest/force-styles/tests/atomic-pair-kim_lj.yaml b/unittest/force-styles/tests/atomic-pair-kim_lj.yaml
index 87d7994740..84bf844350 100644
--- a/unittest/force-styles/tests/atomic-pair-kim_lj.yaml
+++ b/unittest/force-styles/tests/atomic-pair-kim_lj.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:23 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:03 2021
 epsilon: 5e-13
 prerequisites: ! |
   pair kim
diff --git a/unittest/force-styles/tests/atomic-pair-lj_relres.yaml b/unittest/force-styles/tests/atomic-pair-lj_relres.yaml
new file mode 100644
index 0000000000..99a83e0c8d
--- /dev/null
+++ b/unittest/force-styles/tests/atomic-pair-lj_relres.yaml
@@ -0,0 +1,91 @@
+---
+lammps_version: 10 Feb 2021
+date_generated: Sun Feb 28 23:32:03 2021
+epsilon: 5e-13
+prerequisites: ! |
+  pair born
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.metal
+pair_style: lj/relres 4.0 5.0 7.0 8.0
+pair_coeff: ! |
+  1 1  0.00121585  3.905  0             3.905
+  1 2  0.00121585  3.905  0.00121585    3.905
+  2 2  0.00121585  3.905  0.00121585    3.905
+extract: ! ""
+natoms: 32
+init_vdwl: 278.180950996338
+init_coul: 0
+init_stress: ! |2-
+   1.1877397131221412e+03  1.1638761902735005e+03  1.0939934354329380e+03  6.8492993891187240e+01 -3.1686913926055702e+00 -3.0318931219574608e+01
+init_forces: ! |2
+    1  1.1257725802206693e-01  1.5003115850475984e+01  3.7161715906573249e+00
+    2 -3.9371074133244033e+00 -1.5797318896888202e+01  9.8265483014448343e+00
+    3 -9.8213019857385877e+00  4.5398626929289222e+01 -1.1984345677554444e+01
+    4  3.8619783724436347e+00 -2.2367670285503563e+00 -9.8667499113042698e+00
+    5  1.7421331278287461e+01  3.5003615980663376e+01  5.4604696757275848e+00
+    6  9.1359404522604510e+00  4.9829473194427507e+00 -2.4129924428156402e+00
+    7 -1.5766701507678247e+01  2.0974333341024735e+01 -2.6155159105794188e+00
+    8 -1.5183115657866077e+01 -1.2451351620442299e+01  1.1636254945740577e+01
+    9  3.8090425554608491e+00 -1.0907791092741443e+01 -6.1447809963829947e+00
+   10 -1.0395436945303533e+01 -3.8367074884512746e+01 -2.5800182132854442e+01
+   11 -7.9545805384553478e+00 -1.0115999734551822e+01  9.0610883954699659e+00
+   12  9.1249981420231450e+00 -2.0896442188182313e+01 -1.2969177591443883e+00
+   13 -4.5921575862854080e+00  4.6114711730821698e+00 -1.0000636415917823e+01
+   14  1.2749517192690996e+01 -3.9970170399846938e+00  1.6639389558970819e+01
+   15 -6.5965824174094028e+00  6.6153731373766966e+00 -5.6427929840815771e+00
+   16  2.4351513585083858e+01 -2.0415196023133920e+01  8.4814988111712459e+00
+   17  1.0299109427501774e+01  2.9546303629211895e+01 -1.9341947600693978e+00
+   18 -3.7195187867020032e+01 -1.1030315937513105e+01 -1.6710107278365474e+01
+   19 -3.9497427656163509e+01 -2.2552418505155995e+01  8.0707729455886117e+00
+   20  4.7864511359094548e+00  3.9752456387755553e+00 -7.5621289377276177e+00
+   21  3.8528644298025895e+01  1.3519655659162099e+01  8.5256493265734801e-01
+   22  1.1077729180999789e+00 -1.6208072481067383e+01 -3.0979650557204157e+00
+   23  1.4113913436346907e+01  3.1494001129414158e+01 -1.8142897754964714e+01
+   24  3.3881181432547542e+01  2.4370415248363962e+01  2.0078166368292568e+01
+   25  1.4753375696198107e+01 -1.6860224492541906e-01 -1.0357256153984068e+01
+   26 -1.4396504175389046e+01 -3.8109515237450715e+01  3.1516681941309770e+01
+   27  1.1459132062617343e+01 -2.7648747331934835e+00 -6.0134710728971097e-01
+   28  8.6792370740090519e-01  1.3711362475104321e+01  1.7060845401384995e+01
+   29  1.4886320532090263e+01  2.6415990570893030e+01 -6.3587763727632818e-01
+   30 -8.3053344792491117e+00 -6.7854505410487436e+00 -1.9926676569327796e+01
+   31 -3.9722675775001202e+00 -2.6202171362782902e+01  1.7034787150328516e+01
+   32 -4.7637017675627781e+01 -1.6616078530154439e+01 -4.7018745333836263e+00
+run_vdwl: 277.787230338519
+run_coul: 0
+run_stress: ! |2-
+   1.1861045479571328e+03  1.1621545499754693e+03  1.0925950582629255e+03  6.7871794269310669e+01 -3.2811225906376507e+00 -3.0119921761225132e+01
+run_forces: ! |2
+    1  5.0761504793041319e-02  1.4972569031846831e+01  3.7082674582636526e+00
+    2 -3.9381058430565288e+00 -1.5782802165860760e+01  9.8125660936307053e+00
+    3 -9.7425327584084691e+00  4.5033863259233172e+01 -1.1963779315033937e+01
+    4  3.8461752102094633e+00 -2.2100266107527706e+00 -9.8627527183535459e+00
+    5  1.7286298464840606e+01  3.4803069057765718e+01  5.5124972577097848e+00
+    6  9.1365148074930023e+00  4.9905844771929031e+00 -2.4069911355223432e+00
+    7 -1.5710733381690963e+01  2.0948145953415406e+01 -2.6352545999033143e+00
+    8 -1.5191011151562712e+01 -1.2423405537748620e+01  1.1609656474941872e+01
+    9  3.8300649394200663e+00 -1.0939289188313623e+01 -6.1652357236607127e+00
+   10 -1.0179095304450680e+01 -3.8138499760472136e+01 -2.5614937128525611e+01
+   11 -7.9328424473210770e+00 -1.0126931858947339e+01  9.0323728831931760e+00
+   12  9.1240445709604625e+00 -2.0801517592482849e+01 -1.2864845436518126e+00
+   13 -4.6154026287895666e+00  4.5678314059294269e+00 -9.9574005013456635e+00
+   14  1.2739453844823467e+01 -3.8639640724167696e+00  1.6503517451482374e+01
+   15 -6.5851001501170838e+00  6.5954448786505750e+00 -5.6251052965943709e+00
+   16  2.4131969420516253e+01 -2.0319213195026325e+01  8.4318175142187748e+00
+   17  1.0274453472246744e+01  2.9448733262109759e+01 -1.9321994588155988e+00
+   18 -3.6997902937678973e+01 -1.0947728341166549e+01 -1.6629476705430637e+01
+   19 -3.9256632036490366e+01 -2.2382462798833316e+01  8.0133124681507351e+00
+   20  4.7785967094492916e+00  3.9919292918758300e+00 -7.5598392292642806e+00
+   21  3.8336179494883886e+01  1.3372767736301565e+01  8.9441495342140864e-01
+   22  1.1374772919402263e+00 -1.6159423036575365e+01 -3.0958996778988328e+00
+   23  1.4060431172656273e+01  3.1322405912593315e+01 -1.8048650528231175e+01
+   24  3.3628163932173699e+01  2.4221707885083035e+01  1.9997423960892526e+01
+   25  1.4719235839277802e+01 -1.3664529090023003e-01 -1.0322356751316049e+01
+   26 -1.4249543090594170e+01 -3.7792175725759691e+01  3.1320364026272529e+01
+   27  1.1432267884704974e+01 -2.7686316107074638e+00 -6.2637494606673982e-01
+   28  8.4057547201635785e-01  1.3690742783314787e+01  1.7006819241247609e+01
+   29  1.4764759789215882e+01  2.6280384715684544e+01 -6.1061690968417726e-01
+   30 -8.2772161889870315e+00 -6.7692020199003098e+00 -1.9822795745009806e+01
+   31 -4.0013247597925483e+00 -2.6130935247333245e+01  1.6988712159243850e+01
+   32 -4.7439981142681432e+01 -1.6547325597799496e+01 -4.6655910283603808e+00
+...
diff --git a/unittest/force-styles/tests/atomic-pair-meam_c.yaml b/unittest/force-styles/tests/atomic-pair-meam_c.yaml
index 308f734ab0..7d93a698e0 100644
--- a/unittest/force-styles/tests/atomic-pair-meam_c.yaml
+++ b/unittest/force-styles/tests/atomic-pair-meam_c.yaml
@@ -1,12 +1,12 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:23 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:03 2021
 epsilon: 5e-13
 prerequisites: ! |
   pair meam/c
 pre_commands: ! |
   variable newton_pair delete
-  variable newton_pair index on
+  if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! ""
 input_file: in.metal
 pair_style: meam/c
diff --git a/unittest/force-styles/tests/atomic-pair-meam_spline.yaml b/unittest/force-styles/tests/atomic-pair-meam_spline.yaml
index 68ac2d0169..7fd61ac2aa 100644
--- a/unittest/force-styles/tests/atomic-pair-meam_spline.yaml
+++ b/unittest/force-styles/tests/atomic-pair-meam_spline.yaml
@@ -1,12 +1,12 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:23 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:03 2021
 epsilon: 1e-14
 prerequisites: ! |
   pair meam/spline
 pre_commands: ! |
   variable newton_pair delete
-  variable newton_pair index on
+  if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! ""
 input_file: in.metal
 pair_style: meam/spline
diff --git a/unittest/force-styles/tests/atomic-pair-meam_sw_spline.yaml b/unittest/force-styles/tests/atomic-pair-meam_sw_spline.yaml
index 44f580f439..b9f330e6de 100644
--- a/unittest/force-styles/tests/atomic-pair-meam_sw_spline.yaml
+++ b/unittest/force-styles/tests/atomic-pair-meam_sw_spline.yaml
@@ -1,13 +1,13 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:23 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:03 2021
 epsilon: 1e-14
 prerequisites: ! |
   pair meam/sw/spline
 pre_commands: ! |
   echo screen
   variable newton_pair delete
-  variable newton_pair index on
+  if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
   atom_modify     map array
   units           metal
   lattice         diamond 5.43
diff --git a/unittest/force-styles/tests/atomic-pair-momb.yaml b/unittest/force-styles/tests/atomic-pair-momb.yaml
index 525198b071..2ee1c80ff0 100644
--- a/unittest/force-styles/tests/atomic-pair-momb.yaml
+++ b/unittest/force-styles/tests/atomic-pair-momb.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:23 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:03 2021
 epsilon: 2.5e-12
 prerequisites: ! |
   pair momb
diff --git a/unittest/force-styles/tests/atomic-pair-polymorphic_eam.yaml b/unittest/force-styles/tests/atomic-pair-polymorphic_eam.yaml
index de80912015..57f0812bca 100644
--- a/unittest/force-styles/tests/atomic-pair-polymorphic_eam.yaml
+++ b/unittest/force-styles/tests/atomic-pair-polymorphic_eam.yaml
@@ -1,12 +1,12 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:23 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:04 2021
 epsilon: 1e-12
 prerequisites: ! |
   pair polymorphic
 pre_commands: ! |
   variable newton_pair delete
-  variable newton_pair index on
+  if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! |
   change_box all x final 0 18  y final 0 18  z final 0 18
 input_file: in.metal
diff --git a/unittest/force-styles/tests/atomic-pair-reax_c.yaml b/unittest/force-styles/tests/atomic-pair-reax_c.yaml
index b88eb7235b..a0dabff323 100644
--- a/unittest/force-styles/tests/atomic-pair-reax_c.yaml
+++ b/unittest/force-styles/tests/atomic-pair-reax_c.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 24 Aug 2020
 date_generated: Tue Sep 15 09:44:24 202
-epsilon: 2.5e-11
+epsilon: 5e-11
 prerequisites: ! |
   pair reax/c
   fix qeq/reax
diff --git a/unittest/force-styles/tests/atomic-pair-reax_c_lgvdw.yaml b/unittest/force-styles/tests/atomic-pair-reax_c_lgvdw.yaml
index db4bb284fa..567bddf5ce 100644
--- a/unittest/force-styles/tests/atomic-pair-reax_c_lgvdw.yaml
+++ b/unittest/force-styles/tests/atomic-pair-reax_c_lgvdw.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:25 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:06 2021
 epsilon: 2e-10
 prerequisites: ! |
   pair reax/c
diff --git a/unittest/force-styles/tests/atomic-pair-reax_c_noqeq.yaml b/unittest/force-styles/tests/atomic-pair-reax_c_noqeq.yaml
index 32a75749b1..efdf3ff5de 100644
--- a/unittest/force-styles/tests/atomic-pair-reax_c_noqeq.yaml
+++ b/unittest/force-styles/tests/atomic-pair-reax_c_noqeq.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:26 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:08 2021
 epsilon: 5e-13
 prerequisites: ! |
   pair reax/c
diff --git a/unittest/force-styles/tests/atomic-pair-table_bitmap.yaml b/unittest/force-styles/tests/atomic-pair-table_bitmap.yaml
index d4401d6895..c67ff58bf8 100644
--- a/unittest/force-styles/tests/atomic-pair-table_bitmap.yaml
+++ b/unittest/force-styles/tests/atomic-pair-table_bitmap.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:27 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:09 2021
 epsilon: 5e-13
 prerequisites: ! |
   pair table
diff --git a/unittest/force-styles/tests/atomic-pair-table_linear.yaml b/unittest/force-styles/tests/atomic-pair-table_linear.yaml
index 14dd697e49..bb7f3959e0 100644
--- a/unittest/force-styles/tests/atomic-pair-table_linear.yaml
+++ b/unittest/force-styles/tests/atomic-pair-table_linear.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:27 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:10 2021
 epsilon: 5e-13
 prerequisites: ! |
   pair table
diff --git a/unittest/force-styles/tests/atomic-pair-table_lookup.yaml b/unittest/force-styles/tests/atomic-pair-table_lookup.yaml
index 769d94b350..8752fa49a8 100644
--- a/unittest/force-styles/tests/atomic-pair-table_lookup.yaml
+++ b/unittest/force-styles/tests/atomic-pair-table_lookup.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:27 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:10 2021
 epsilon: 5e-13
 prerequisites: ! |
   pair table
diff --git a/unittest/force-styles/tests/atomic-pair-table_spline.yaml b/unittest/force-styles/tests/atomic-pair-table_spline.yaml
index a4dce1338b..276dae27c2 100644
--- a/unittest/force-styles/tests/atomic-pair-table_spline.yaml
+++ b/unittest/force-styles/tests/atomic-pair-table_spline.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:27 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:10 2021
 epsilon: 5e-13
 prerequisites: ! |
   pair table
diff --git a/unittest/force-styles/tests/atomic-pair-yukawa_colloid.yaml b/unittest/force-styles/tests/atomic-pair-yukawa_colloid.yaml
index 4011d89240..1529cf51b9 100644
--- a/unittest/force-styles/tests/atomic-pair-yukawa_colloid.yaml
+++ b/unittest/force-styles/tests/atomic-pair-yukawa_colloid.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:27 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:10 2021
 epsilon: 5e-14
 prerequisites: ! |
   atom sphere
diff --git a/unittest/force-styles/tests/bond-class2.yaml b/unittest/force-styles/tests/bond-class2.yaml
index 13c2493d88..19647a56ed 100644
--- a/unittest/force-styles/tests/bond-class2.yaml
+++ b/unittest/force-styles/tests/bond-class2.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:33 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:21 2021
 epsilon: 1e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/bond-fene.yaml b/unittest/force-styles/tests/bond-fene.yaml
index dffbcf6f8b..00b66e2466 100644
--- a/unittest/force-styles/tests/bond-fene.yaml
+++ b/unittest/force-styles/tests/bond-fene.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:33 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:21 2021
 epsilon: 2.5e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/bond-fene_expand.yaml b/unittest/force-styles/tests/bond-fene_expand.yaml
index 8b3513737f..f29213e126 100644
--- a/unittest/force-styles/tests/bond-fene_expand.yaml
+++ b/unittest/force-styles/tests/bond-fene_expand.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:33 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:21 2021
 epsilon: 2.5e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/bond-gaussian.yaml b/unittest/force-styles/tests/bond-gaussian.yaml
index 92157d7155..b5553fb053 100644
--- a/unittest/force-styles/tests/bond-gaussian.yaml
+++ b/unittest/force-styles/tests/bond-gaussian.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 29 Oct 2020
-date_generated: Sat Nov 14 16:49:01 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:21 2021
 epsilon: 2.5e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/bond-gromos.yaml b/unittest/force-styles/tests/bond-gromos.yaml
index 14fc81b49c..13ad366fed 100644
--- a/unittest/force-styles/tests/bond-gromos.yaml
+++ b/unittest/force-styles/tests/bond-gromos.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:33 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:21 2021
 epsilon: 5e-13
 prerequisites: ! |
   atom full
@@ -15,7 +15,7 @@ bond_coeff: ! |
   3 350.0 1.3
   4 650.0 1.2
   5 450.0 1.0
-equilibrium: 5 1.5 1.1 1.3 1.2 1.0
+equilibrium: 5 1.5 1.1 1.3 1.2 1
 extract: ! |
   kappa 1
   r0 1
diff --git a/unittest/force-styles/tests/bond-harmonic.yaml b/unittest/force-styles/tests/bond-harmonic.yaml
index 0bbe86c3c2..a277586a2e 100644
--- a/unittest/force-styles/tests/bond-harmonic.yaml
+++ b/unittest/force-styles/tests/bond-harmonic.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:33 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:21 2021
 epsilon: 2.5e-13
 prerequisites: ! |
   atom full
@@ -15,7 +15,7 @@ bond_coeff: ! |
   3 350.0 1.3
   4 650.0 1.2
   5 450.0 1.0
-equilibrium: 5 1.5 1.1 1.3 1.2 1.0
+equilibrium: 5 1.5 1.1 1.3 1.2 1
 extract: ! |
   kappa 1
   r0 1
diff --git a/unittest/force-styles/tests/bond-harmonic_shift.yaml b/unittest/force-styles/tests/bond-harmonic_shift.yaml
index bc8fa72d85..9726574bee 100644
--- a/unittest/force-styles/tests/bond-harmonic_shift.yaml
+++ b/unittest/force-styles/tests/bond-harmonic_shift.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:33 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:22 2021
 epsilon: 2.5e-13
 prerequisites: ! |
   atom full
@@ -15,7 +15,7 @@ bond_coeff: ! |
   3 350.0 1.3 0.3
   4 650.0 1.2 0.2
   5 450.0 1.0 0.0
-equilibrium: 5 1.5 1.1 1.3 1.2 1.0
+equilibrium: 5 1.5 1.1 1.3 1.2 1
 extract: ! ""
 natoms: 29
 init_energy: -9395.51998238922
diff --git a/unittest/force-styles/tests/bond-harmonic_shift_cut.yaml b/unittest/force-styles/tests/bond-harmonic_shift_cut.yaml
index 9fe6db9b1f..9406206497 100644
--- a/unittest/force-styles/tests/bond-harmonic_shift_cut.yaml
+++ b/unittest/force-styles/tests/bond-harmonic_shift_cut.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:33 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:22 2021
 epsilon: 2.5e-13
 prerequisites: ! |
   atom full
@@ -15,7 +15,7 @@ bond_coeff: ! |
   3 350.0 1.3 0.3
   4 650.0 1.2 0.2
   5 450.0 1.0 0.0
-equilibrium: 5 1.5 1.1 1.3 1.2 1.0
+equilibrium: 5 1.5 1.1 1.3 1.2 1
 extract: ! ""
 natoms: 29
 init_energy: 0
diff --git a/unittest/force-styles/tests/bond-hybrid.yaml b/unittest/force-styles/tests/bond-hybrid.yaml
index 9e2d6f9be7..44d4579aa2 100644
--- a/unittest/force-styles/tests/bond-hybrid.yaml
+++ b/unittest/force-styles/tests/bond-hybrid.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:33 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:22 2021
 epsilon: 2.5e-13
 prerequisites: ! |
   atom full
@@ -16,7 +16,7 @@ bond_coeff: ! |
   3 morse    7000.0 0.2 1.3
   4 harmonic  650.0 1.2
   5 harmonic  450.0 1.0
-equilibrium: 5 1.5 1.1 1.3 1.2 1.0
+equilibrium: 5 1.5 1.1 1.3 1.2 1
 extract: ! ""
 natoms: 29
 init_energy: 4.63957309438403
diff --git a/unittest/force-styles/tests/bond-mm3.yaml b/unittest/force-styles/tests/bond-mm3.yaml
index f93ee4ace3..4e4c2c19d3 100644
--- a/unittest/force-styles/tests/bond-mm3.yaml
+++ b/unittest/force-styles/tests/bond-mm3.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:33 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:22 2021
 epsilon: 2.5e-13
 prerequisites: ! |
   atom full
@@ -15,7 +15,7 @@ bond_coeff: ! |
   3 350.0 1.3
   4 650.0 1.2
   5 450.0 1.0
-equilibrium: 5 1.5 1.1 1.3 1.2 1.0
+equilibrium: 5 1.5 1.1 1.3 1.2 1
 extract: ! ""
 natoms: 29
 init_energy: 4.24726500827314
diff --git a/unittest/force-styles/tests/bond-morse.yaml b/unittest/force-styles/tests/bond-morse.yaml
index fea8739e5e..ba76e2f153 100644
--- a/unittest/force-styles/tests/bond-morse.yaml
+++ b/unittest/force-styles/tests/bond-morse.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:33 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:22 2021
 epsilon: 2.5e-13
 prerequisites: ! |
   atom full
@@ -15,7 +15,7 @@ bond_coeff: ! |
   3 7000.0 0.2 1.3
   4 7500.0 0.4 1.2
   5 7000.0 0.3 1.0
-equilibrium: 5 1.5 1.1 1.3 1.2 1.0
+equilibrium: 5 1.5 1.1 1.3 1.2 1
 extract: ! |
   r0 1
 natoms: 29
diff --git a/unittest/force-styles/tests/bond-nonlinear.yaml b/unittest/force-styles/tests/bond-nonlinear.yaml
index cb3e10d14f..ef4f59df5b 100644
--- a/unittest/force-styles/tests/bond-nonlinear.yaml
+++ b/unittest/force-styles/tests/bond-nonlinear.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:33 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:22 2021
 epsilon: 5e-13
 prerequisites: ! |
   atom full
@@ -15,7 +15,7 @@ bond_coeff: ! |
   3 350.0 1.3 2.0
   4 650.0 1.2 1.4
   5 450.0 1.0 1.1
-equilibrium: 5 1.5 1.1 1.3 1.2 1.0
+equilibrium: 5 1.5 1.1 1.3 1.2 1
 extract: ! ""
 natoms: 29
 init_energy: 1.94517280328209
diff --git a/unittest/force-styles/tests/bond-quartic.yaml b/unittest/force-styles/tests/bond-quartic.yaml
index b7248b64cf..9d49991d5a 100644
--- a/unittest/force-styles/tests/bond-quartic.yaml
+++ b/unittest/force-styles/tests/bond-quartic.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 10:06:36 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:22 2021
 epsilon: 2.5e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/bond-table_linear.yaml b/unittest/force-styles/tests/bond-table_linear.yaml
index 307c9ef9bd..b2ffe6360a 100644
--- a/unittest/force-styles/tests/bond-table_linear.yaml
+++ b/unittest/force-styles/tests/bond-table_linear.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:33 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:22 2021
 epsilon: 2.5e-13
 prerequisites: ! |
   atom full
@@ -15,7 +15,7 @@ bond_coeff: ! |
   3 ${input_dir}/bond_table.txt harmonic_3
   4 ${input_dir}/bond_table.txt harmonic_4
   5 ${input_dir}/bond_table.txt harmonic_5
-equilibrium: 5 1.5 1.1 1.3 1.2 1.0
+equilibrium: 5 1.5 1.1 1.3 1.2 1
 extract: ! ""
 natoms: 29
 init_energy: 4.83475893645922
diff --git a/unittest/force-styles/tests/bond-table_spline.yaml b/unittest/force-styles/tests/bond-table_spline.yaml
index 23ee0426da..3b4ffe462e 100644
--- a/unittest/force-styles/tests/bond-table_spline.yaml
+++ b/unittest/force-styles/tests/bond-table_spline.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:34 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:23 2021
 epsilon: 2.5e-13
 prerequisites: ! |
   atom full
@@ -15,7 +15,7 @@ bond_coeff: ! |
   3 ${input_dir}/bond_table.txt harmonic_3
   4 ${input_dir}/bond_table.txt harmonic_4
   5 ${input_dir}/bond_table.txt harmonic_5
-equilibrium: 5 1.5 1.1 1.3 1.2 1.0
+equilibrium: 5 1.5 1.1 1.3 1.2 1
 extract: ! ""
 natoms: 29
 init_energy: 4.78937402460163
diff --git a/unittest/force-styles/tests/bond-zero.yaml b/unittest/force-styles/tests/bond-zero.yaml
index 9c87712465..e3458f7d50 100644
--- a/unittest/force-styles/tests/bond-zero.yaml
+++ b/unittest/force-styles/tests/bond-zero.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:34 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:23 2021
 epsilon: 1e-14
 prerequisites: ! |
   atom full
@@ -15,7 +15,7 @@ bond_coeff: ! |
   3 1.3
   4 1.2
   5 1.0
-equilibrium: 5 1.5 1.1 1.3 1.2 1.0
+equilibrium: 5 1.5 1.1 1.3 1.2 1
 extract: ! |
   r0 1
 natoms: 29
diff --git a/unittest/force-styles/tests/data.fourmol b/unittest/force-styles/tests/data.fourmol
index 386ad81c49..1415230e9c 100644
--- a/unittest/force-styles/tests/data.fourmol
+++ b/unittest/force-styles/tests/data.fourmol
@@ -46,6 +46,19 @@ Angle Coeffs # zero
 3 120
 4 108.5
 
+Dihedral Coeffs # zero
+
+1
+2
+3
+4
+5
+
+Improper Coeffs # zero
+
+1
+2
+
 Atoms # full
 
 10 2 1 7.0000000000000007e-02 2.0185283555536988e+00 -1.4283966846517357e+00 -9.6733527271133024e-01 0 0 0
diff --git a/unittest/force-styles/tests/dihedral-charmm.yaml b/unittest/force-styles/tests/dihedral-charmm.yaml
new file mode 100644
index 0000000000..471e85de89
--- /dev/null
+++ b/unittest/force-styles/tests/dihedral-charmm.yaml
@@ -0,0 +1,89 @@
+---
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:34 2021
+epsilon: 2.5e-13
+prerequisites: ! |
+  atom full
+  dihedral charmm
+pre_commands: ! ""
+post_commands: ! |
+  special_bonds charmm
+  pair_style lj/charmm/coul/charmm 7.0 8.0
+  pair_coeff * * 0.1 3.0
+input_file: in.fourmol
+dihedral_style: charmm
+dihedral_coeff: ! |
+  1  75.0 2 160 0.5
+  2  45.0 4 120 1.0
+  3  56.0 0 110 0.0
+  4  23.0 1 180 0.5
+  5  19.0 3  90 1.0
+extract: ! ""
+natoms: 29
+init_energy: 1317.95984412099
+init_stress: ! |2-
+   1.1266474992363544e+02 -1.4270359924600960e+01 -9.8394389999034431e+01 -1.4122826669412839e+02  1.1178234052730829e+02 -5.8711817976295805e+01
+init_forces: ! |2
+    1 -9.0728070828324405e+00 -4.2409023620772402e+01  1.3161109399402682e+02
+    2  3.3181828946933209e+01  1.4051671303009513e+01  6.3548249417335567e+00
+    3  5.5350289840861464e+01  1.1131831288815475e+02 -3.9480881018342950e+02
+    4 -1.1844907978543657e+02 -2.8998271771801804e+01  1.2935080865553104e+02
+    5 -1.1583671402383914e+01  5.0372406935691121e+00 -3.9128008893243305e-02
+    6  1.0321597937823311e+02  2.6974953442199936e+01  1.1570366758787367e+02
+    7 -8.9000331915157602e+01 -2.3564688140264529e+01  3.2374751781728959e+00
+    8 -5.6173305934035355e+01  1.4732923726825511e+01 -6.4812947497159044e+01
+    9 -1.0285573098962932e+02 -4.0305092163391558e+00  3.5869756696647038e+01
+   10 -4.3851647747590441e+01 -1.5710005359777315e+02  1.3867075586374912e+02
+   11 -2.1619094578728090e+02 -3.3233741870916771e+02  1.4579886837322184e+02
+   12  7.1261053740020756e+01 -4.9392232887317356e+01  1.0428582135201829e+01
+   13  1.3045274807944942e+01  3.7064676200410256e+00 -1.7391883697148632e+01
+   14  2.1115231856154324e+02  4.1325149711628239e+02 -1.8182836867325446e+02
+   15  6.6217480580178957e+01  7.9628926680111661e+01 -9.6844899654306644e+01
+   16  7.8335001553658429e+01  3.3029014991818336e+01  6.4117995352193278e+00
+   17  1.7022736711084285e+01 -6.4494546990630354e+01  3.0252482246684398e+01
+   18  6.6888062606310128e-01  2.5109175640033401e+00  3.5221262532274022e+00
+   19 -1.0595281330291315e+00 -2.2909074264278830e+00 -7.4205308886987997e-01
+   20 -5.6590649610114355e-02 -1.3306687981692766e-01 -1.1723524532058045e+00
+   21 -1.3602839150541590e+00 -5.2316783809516321e-02  2.6862171884490484e+00
+   22  2.1188881771188520e-01  7.6506576725652897e-01 -9.9588370661762238e-01
+   23  1.7197280817140093e-01  3.2328958511427264e-01 -7.9666865784211760e-01
+   24  8.3440060469976285e-01 -6.3373419421074084e-01  2.0837043868722125e+00
+   25 -1.0278907497984688e+00  3.6727316840487179e-01 -1.2445837805673781e+00
+   26 -5.4322936895149698e-01 -4.6377955792927761e-01 -1.3336861388577368e+00
+   27 -1.3095161641895547e+00 -1.2565785999785013e+00  1.5351009379260916e-01
+   28  6.7218786721800217e-01  7.6800634603799567e-01 -1.7119977008252721e-01
+   29  1.1932647806568950e+00  6.9156748341000629e-01  4.6792179831738293e-02
+run_energy: 1317.13089096787
+run_stress: ! |2-
+   1.1432326918192217e+02 -1.5602913994604187e+01 -9.8720355187318063e+01 -1.4093459949789184e+02  1.1435885495687606e+02 -5.7664013010033671e+01
+run_forces: ! |2
+    1 -8.6738392290797321e+00 -4.3410976862478378e+01  1.3347585412854920e+02
+    2  3.2238389882602903e+01  1.3927988326640385e+01  6.0326853193447016e+00
+    3  5.5781319921623364e+01  1.1281438896518540e+02 -3.9723915447363220e+02
+    4 -1.1781245729470949e+02 -2.8715133630261910e+01  1.2947327229271528e+02
+    5 -1.1698125655644814e+01  4.8914276366056813e+00 -1.2206916593051020e-01
+    6  1.0064255236909239e+02  2.4089902585533437e+01  1.1708688508535455e+02
+    7 -8.8938396678183068e+01 -2.4269612244372958e+01  3.4046423133252497e+00
+    8 -5.2440942113044144e+01  1.8663724891736056e+01 -6.5986905005646207e+01
+    9 -1.0273771792476782e+02 -3.4152751230288336e+00  3.5403342910779550e+01
+   10 -4.6264267786523504e+01 -1.5988311874558323e+02  1.3948502740217890e+02
+   11 -2.0740380294773800e+02 -3.1362984721556523e+02  1.3680307896600868e+02
+   12  7.1727029511898778e+01 -4.9953583843530197e+01  1.0566391313536254e+01
+   13  1.2717601183517756e+01  3.6639042127491406e+00 -1.6991918462597582e+01
+   14  2.0160316516219288e+02  3.9605544797472220e+02 -1.7309385003473275e+02
+   15  6.6950478180516200e+01  8.0016328186605023e+01 -9.7109615235144631e+01
+   16  7.9788925340074712e+01  3.4209121284318734e+01  6.5473927657876567e+00
+   17  1.6122485334835080e+01 -6.5651549116138114e+01  3.0223626886103975e+01
+   18  6.7123875238643738e-01  2.5225106816598521e+00  3.5235417346122380e+00
+   19 -1.0614663134700668e+00 -2.3016803913636772e+00 -7.2888942997786199e-01
+   20 -5.4056934695977041e-02 -1.3199262460437394e-01 -1.1690871662309097e+00
+   21 -1.3614683789342612e+00 -6.1659172840990539e-02  2.6843872547994612e+00
+   22  2.1301744794630889e-01  7.6998500648265933e-01 -9.9626778434974805e-01
+   23  1.7137646754555280e-01  3.2261162434818480e-01 -7.9603557873164577e-01
+   24  8.3450290990328380e-01 -6.2976630391752642e-01  2.0675159711292510e+00
+   25 -1.0267254825899825e+00  3.6901966109757989e-01 -1.2397266170577683e+00
+   26 -5.4220092253858421e-01 -4.6310693711038375e-01 -1.3315676468107509e+00
+   27 -1.3087239984049934e+00 -1.2556095274814956e+00  1.5425738299910141e-01
+   28  6.7103315457032875e-01  7.6674467322075168e-01 -1.7140189867370823e-01
+   29  1.1910760416184893e+00  6.8980602737225627e-01  4.4586772292204771e-02
+...
diff --git a/unittest/force-styles/tests/dihedral-charmmfsw.yaml b/unittest/force-styles/tests/dihedral-charmmfsw.yaml
new file mode 100644
index 0000000000..0f0a76c8de
--- /dev/null
+++ b/unittest/force-styles/tests/dihedral-charmmfsw.yaml
@@ -0,0 +1,89 @@
+---
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:34 2021
+epsilon: 2.5e-13
+prerequisites: ! |
+  atom full
+  dihedral charmmfsw
+pre_commands: ! ""
+post_commands: ! |
+  special_bonds charmm
+  pair_style lj/charmmfsw/coul/charmmfsh 7.0 8.0
+  pair_coeff * * 0.1 3.0
+input_file: in.fourmol
+dihedral_style: charmmfsw
+dihedral_coeff: ! |
+  1  75.0 2 160 0.5
+  2  45.0 4 120 1.0
+  3  56.0 0 110 0.0
+  4  23.0 1 180 0.5
+  5  19.0 3  90 1.0
+extract: ! ""
+natoms: 29
+init_energy: 1317.95984412099
+init_stress: ! |2-
+   1.1266474992363544e+02 -1.4270359924600960e+01 -9.8394389999034431e+01 -1.4122826669412839e+02  1.1178234052730829e+02 -5.8711817976295805e+01
+init_forces: ! |2
+    1 -8.9693997732828734e+00 -4.2090832180473811e+01  1.3129896410266406e+02
+    2  3.2939174268614089e+01  1.3776993828220547e+01  6.6047608190284564e+00
+    3  5.5339891213774308e+01  1.1132435962327280e+02 -3.9478906486222957e+02
+    4 -1.1853376295969241e+02 -2.8731355857128989e+01  1.2940461683448865e+02
+    5 -1.1704542931552981e+01  5.1612910145764337e+00  1.1531982356444204e-01
+    6  1.0315985347478912e+02  2.7858195004320272e+01  1.1495266502109652e+02
+    7 -8.8909058225650583e+01 -2.3837347272152069e+01  3.9392213448182849e+00
+    8 -5.5853617515784052e+01  1.3539223737174332e+01 -6.3713599961688189e+01
+    9 -1.0311156651288640e+02 -3.6164116725708757e+00  3.5075828453521936e+01
+   10 -4.3826637468354527e+01 -1.5710289244173734e+02  1.3864307003008477e+02
+   11 -2.1622582834796196e+02 -3.3219826841101195e+02  1.4556774326995796e+02
+   12  7.1412702974492348e+01 -4.9974052650356612e+01  1.0723258124306223e+01
+   13  1.2983841333488790e+01  3.6226253549259608e+00 -1.7369216643277348e+01
+   14  2.1111361658245866e+02  4.1312473179030422e+02 -1.8177665169218727e+02
+   15  6.6205967662062449e+01  7.9562081373822039e+01 -9.6816806108613221e+01
+   16  7.8024062158787302e+01  3.4094331075850761e+01  5.9763314082458487e+00
+   17  1.7445214070241107e+01 -6.4435014330300476e+01  2.9813113022057500e+01
+   18  2.0800160412943211e-01  2.2891124106778022e+00  3.4660835897877700e+00
+   19 -8.0963080390688746e-01 -2.4045945217436877e+00 -1.8583563864926739e-01
+   20 -3.8753637434211785e-02 -5.5448402782730866e-01 -6.7086657947375039e-01
+   21 -1.3905969243613909e+00  9.2263911023596146e-01  2.4245678407761346e+00
+   22  1.3613731081665018e-01  8.4084293030416840e-02 -8.1025131035386821e-01
+   23  4.1866083933707599e-01 -5.5509350762570908e-02 -7.0997382727305158e-01
+   24  7.1694861345295280e-01 -2.3511767137443013e-01  8.0781359710835909e-01
+   25 -1.0629765873976795e+00 -1.8433966653787029e-01 -1.2964080715678894e+00
+   26 -3.5304755132121918e-01 -1.9129024515386733e-01 -4.7932022297094667e-01
+   27 -7.5085140414840501e-01 -2.1332740916449014e-01 -3.4556428061080330e-01
+   28  3.0509542011027740e-01  4.6221002204910822e-02  8.8498260667955922e-02
+   29  1.1311031171809240e+00  4.1894808967987129e-01  6.1703656720310460e-02
+run_energy: 1317.13142783318
+run_stress: ! |2-
+   1.1432271538886499e+02 -1.5603844203952541e+01 -9.8718871184912416e+01 -1.4093580634465189e+02  1.1435865928680047e+02 -5.7664143378423546e+01
+run_forces: ! |2
+    1 -8.5717926119025947e+00 -4.3091412260618227e+01  1.3316006725249042e+02
+    2  3.1997674214676874e+01  1.3654655784189870e+01  6.2828676384712061e+00
+    3  5.5770382737530170e+01  1.1281783434187146e+02 -3.9721453377879095e+02
+    4 -1.1789680795379847e+02 -2.8447706749956993e+01  1.2952665428714013e+02
+    5 -1.1819996113850017e+01  5.0146666822935302e+00  3.2281792318776925e-02
+    6  1.0058447730534851e+02  2.4972369765865452e+01  1.1633752546321533e+02
+    7 -8.8848296871465919e+01 -2.4542246520962529e+01  4.1058609991775068e+00
+    8 -5.2109635323526945e+01  1.7483153474801384e+01 -6.4894524111023628e+01
+    9 -1.0299581329057062e+02 -3.0071901661917311e+00  3.4614355229661122e+01
+   10 -4.6248656852080643e+01 -1.5989736943052526e+02  1.3946110129960286e+02
+   11 -2.0744046131487352e+02 -3.1349391104875059e+02  1.3657355191843646e+02
+   12  7.1878446763226236e+01 -5.0535379590486308e+01  1.0860480569904183e+01
+   13  1.2656630660306188e+01  3.5801817290072018e+00 -1.6968929416398453e+01
+   14  2.0156828471782353e+02  3.9593474256507108e+02 -1.7304498843642651e+02
+   15  6.6938931982383480e+01  7.9950072669406069e+01 -9.7082424123877473e+01
+   16  7.9480812177410172e+01  3.5274424529763422e+01  6.1163506563185468e+00
+   17  1.6544041468715115e+01 -6.5589692620159624e+01  2.9781616838343403e+01
+   18  2.1267286099045599e-01  2.2942619216574771e+00  3.4659719272782654e+00
+   19 -8.1337490705231874e-01 -2.4098575977295353e+00 -1.8396289009644590e-01
+   20 -3.7941149699885969e-02 -5.5340608883683873e-01 -6.6993848517114352e-01
+   21 -1.3889998509458839e+00  9.1890355468961316e-01  2.4229472564481020e+00
+   22  1.3595436261854707e-01  8.5481963099478642e-02 -8.0999717836214991e-01
+   23  4.1797076633887387e-01 -5.5351208630107784e-02 -7.0920364554695203e-01
+   24  7.1594583142507817e-01 -2.3421203522820028e-01  8.0152300676926436e-01
+   25 -1.0620978751652836e+00 -1.8302578820695936e-01 -1.2914119694215400e+00
+   26 -3.5226930669430428e-01 -1.9104656198469849e-01 -4.7741349806842143e-01
+   27 -7.4942338430179933e-01 -2.1202918409495525e-01 -3.4599837098455843e-01
+   28  3.0447869914249726e-01  4.5993592160623709e-02  8.8399467006803928e-02
+   29  1.1288622579925440e+00  4.1709427848592429e-01  6.1770301585805341e-02
+...
diff --git a/unittest/force-styles/tests/dihedral-class2.yaml b/unittest/force-styles/tests/dihedral-class2.yaml
new file mode 100644
index 0000000000..9dfcc918a5
--- /dev/null
+++ b/unittest/force-styles/tests/dihedral-class2.yaml
@@ -0,0 +1,87 @@
+---
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:34 2021
+epsilon: 8e-13
+prerequisites: ! |
+  atom full
+  dihedral class2
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+dihedral_style: class2
+dihedral_coeff: ! |
+  *  75.0 169 45.0 10 24.0 40.0
+  *  mbt  75 42 31 5.2
+  *  ebt  75 42 31 75 42 31 1.4 1.4
+  *  at   75 42 31 75 42 31 120 50
+  *  aat  75 120 160
+  *  bb13 75 1.4 1.4
+extract: ! ""
+natoms: 29
+init_energy: 3355.00747173759
+init_stress: ! |2-
+   2.1875123407705587e+01 -7.3463171958190321e+02  7.0422332087828568e+02 -2.0890942199873339e+02 -3.6451752675970380e+02  1.3400265327626121e+02
+init_forces: ! |2
+    1 -1.0952511200405197e+03  6.4823297173207970e+02 -4.4760954488358391e+02
+    2  9.0092068008499132e+02 -3.6118332267415013e+02  3.5713667026397326e+02
+    3 -7.7532838532500693e+02 -1.2468325260439517e+03  3.8359187812682325e+02
+    4  1.2904186368708332e+02  2.2136621866894416e+02 -1.4642984375119335e+02
+    5  5.9556699584425348e+02  1.5024609743159468e+02  2.2329142626092334e+02
+    6  7.3251103695180063e+02  1.1448501937143062e+03 -3.0258310893753855e+02
+    7 -5.6987565445561142e+02 -6.9068345660300258e+02  1.5974567786362655e+02
+    8  2.3172356712469091e+03  1.7621991394557467e+03 -1.0823598208966904e+02
+    9 -1.0665980086873585e+03 -9.7028318259088303e+02  4.0830286870801143e+02
+   10 -1.1831159209684265e+03 -1.2136533632807443e+03  1.0278790875590396e+03
+   11 -6.8651636455995185e+02  9.1292605610303031e+02 -5.0138124218536382e+02
+   12  9.4590221018670803e+01 -1.4167468342595586e+02 -3.9159227689650663e+02
+   13  1.7016834910937868e+02  3.5891736246788633e+02  8.2250630442549743e+02
+   14  5.6198417641541641e+02 -7.5542769524397647e+02 -2.9572420497952066e+02
+   15 -7.0833278096116078e+02  2.2547367398085970e+02 -6.9838585028829266e+02
+   16  9.0926990053407053e+02  1.5375356733249265e+02 -3.5329802202150256e+02
+   17 -3.2627065989453854e+02 -1.9822705102427648e+02 -1.3721383717472295e+02
+   18  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   19  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   21  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   22  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   23  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   24  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   25  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   26  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   27  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   28  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+run_energy: 3232.22368557986
+run_stress: ! |2-
+   3.4186200218682700e+01 -7.5351720154542477e+02  5.8894003293457865e+02 -1.4452761583493597e+02 -3.8479488337510423e+02  1.2221118941124658e+02
+run_forces: ! |2
+    1 -1.1114877010468704e+03  6.6412899312329989e+02 -4.8306781555357099e+02
+    2  9.0918809418895717e+02 -3.7552925375399423e+02  3.7963210720241710e+02
+    3 -7.4768553265259493e+02 -1.2526329500283782e+03  3.9165439571062751e+02
+    4  1.1598833343613694e+02  2.0353476227252435e+02 -1.2759176729615673e+02
+    5  5.9446880390197896e+02  1.5266302110358913e+02  2.1506481482921635e+02
+    6  7.6270375928437579e+02  1.1975511187402499e+03 -3.1848407740344737e+02
+    7 -5.6563612620259039e+02 -6.9106367799535462e+02  1.6626389201928362e+02
+    8  2.2261446006370847e+03  1.6471763697379154e+03 -5.9204553180719302e+01
+    9 -1.0508281810786864e+03 -9.5153190588270775e+02  3.6074532374710634e+02
+   10 -1.1002869875539902e+03 -1.1259097891078113e+03  9.9461497198463974e+02
+   11 -6.8671642743708378e+02  9.0225692086600691e+02 -4.6762764620034005e+02
+   12  8.0194355742839932e+01 -1.4025133105503551e+02 -4.1215700309601090e+02
+   13  1.6121978561368979e+02  3.6583968779424583e+02  8.2543084661182979e+02
+   14  5.6039463771180522e+02 -7.5245341384736207e+02 -2.8267617778550414e+02
+   15 -6.9314762831894063e+02  2.1107046433802870e+02 -6.8684015745129102e+02
+   16  8.5054295795981488e+02  1.2889703114277438e+02 -3.6104879490120936e+02
+   17 -3.0505674418592668e+02 -1.8374604744798970e+02 -1.3470835923687093e+02
+   18  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   19  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   21  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   22  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   23  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   24  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   25  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   26  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   27  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   28  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+...
diff --git a/unittest/force-styles/tests/dihedral-cosine_shift_exp.yaml b/unittest/force-styles/tests/dihedral-cosine_shift_exp.yaml
new file mode 100644
index 0000000000..806a65bd8a
--- /dev/null
+++ b/unittest/force-styles/tests/dihedral-cosine_shift_exp.yaml
@@ -0,0 +1,86 @@
+---
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:34 2021
+epsilon: 2.5e-13
+prerequisites: ! |
+  atom full
+  dihedral cosine/shift/exp
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+dihedral_style: cosine/shift/exp
+dihedral_coeff: ! |
+  1  75 160 5.1
+  2  45 120 2.4
+  3  56 110 7.5
+  4  23 180 5.5
+  5  19  90 2.1
+extract: ! ""
+natoms: 29
+init_energy: -252.253036379603
+init_stress: ! |2-
+   1.2648173379127915e+01  9.8987186508472114e+00 -2.2546892029975140e+01 -4.8774048841283184e+00  2.3394385854749725e+01  8.0008046681362437e+00
+init_forces: ! |2
+    1 -2.1552264641323678e+01  9.3802303976266224e+00 -5.7580855394682011e+00
+    2  1.7542053448836405e+01 -9.0585245111022275e+00  8.5707996887760274e+00
+    3 -4.5368370292539865e+01  6.2901866813565608e+00 -1.8171838280442625e+01
+    4 -3.9437738551082751e+00 -4.2378540140894083e+00  3.8839120634338524e+00
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+    6  1.2935503074785331e+01  4.8389291078610510e+00  1.2199210336313424e+01
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+    8  1.8474452366832249e+01  1.9606544103980980e+01  6.2220353299406197e+00
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+   12  6.9055058996213878e+00  2.5245282650526435e+00  1.4073615205210855e+01
+   13 -7.1665608596457320e-02 -1.6473434103906204e-01 -3.4575048440907352e-01
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+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+run_energy: -252.29533087732
+run_stress: ! |2-
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+run_forces: ! |2
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+    2  1.7622228873435517e+01 -9.1203004442484552e+00  8.6207493217103508e+00
+    3 -4.5422186497022935e+01  6.2789238657259032e+00 -1.8158223155939911e+01
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+    5  3.1033325732076925e+01 -1.7261278784796644e+01  8.6126955781857584e-01
+    6  1.3057761350645071e+01  5.0037796191582586e+00  1.2206425951334531e+01
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+    8  1.8495759477703640e+01  1.9607876365921989e+01  6.2445967454739897e+00
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+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+...
diff --git a/unittest/force-styles/tests/dihedral-fourier.yaml b/unittest/force-styles/tests/dihedral-fourier.yaml
new file mode 100644
index 0000000000..84b5d8f920
--- /dev/null
+++ b/unittest/force-styles/tests/dihedral-fourier.yaml
@@ -0,0 +1,86 @@
+---
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:35 2021
+epsilon: 2.5e-13
+prerequisites: ! |
+  atom full
+  dihedral fourier
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+dihedral_style: fourier
+dihedral_coeff: ! |
+  1  1 75 1 120
+  2  2 75 1 120 42 2 140
+  3  3 75 1 120 42 2 140 35 1 160
+  4  4 75 1 120 42 2 140 35 2 160 21 2 110
+  5  5 75 1 120 42 2 140 35 2 160 21 2 110 10 2 20
+extract: ! ""
+natoms: 29
+init_energy: 4237.11651056645
+init_stress: ! |-
+  -1.3707440529302690e+02 -1.1775005714687839e+02  2.5482446243990526e+02 -6.0912155352783621e+01 -5.1858430299845004e+01  6.0101035915715130e+01
+init_forces: ! |2
+    1  1.2746097289536124e+01  1.7790368163729774e+01 -6.0266215656413465e+01
+    2 -1.1610373332641466e+01  5.9954697848533023e+00 -5.6726645165123202e+00
+    3 -3.0005227165688689e+02 -4.9050080271628303e+02  3.9338967778175328e+02
+    4  2.2841720862146582e+02  2.7139158135197215e+02 -2.1470031526034018e+02
+    5  8.8728374601790705e+00  5.0910313257182963e+01  1.7059542215878547e+01
+    6 -1.7146773646607862e+01  5.7418005757422108e+01 -1.2055217754071802e+02
+    7 -1.3811348109784333e+01 -1.6092405824046040e+01  2.6858660625110637e+00
+    8  2.7655221748363908e+02  2.5865412863270615e+02  5.0126271505349962e+01
+    9 -7.2800478794159957e+01 -8.5596953503127224e+01  3.7283780582768628e+01
+   10 -2.4238052366585617e+02 -2.5593760501061624e+01 -9.7931335578075107e+01
+   11  1.0347877593619343e+01 -4.9780495945302690e+01  2.7793211018332766e+01
+   12 -6.7005988611830034e+00  1.4693253477499198e+01  1.1054970688694432e+01
+   13  5.9402228888983188e+00  1.3654509078936314e+01  2.8658585080877884e+01
+   14  5.1102705146276143e+01 -7.1110665762227086e+01 -2.5285244134215667e+01
+   15 -2.2979041686027728e+01  7.7795649674038003e+00 -2.3508491645829253e+01
+   16  2.7292929150263575e+01 -1.3982140480955508e+01 -3.0800243561758844e+01
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+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+run_energy: 4233.36580637715
+run_stress: ! |-
+  -1.3658608701216593e+02 -1.1640355380892572e+02  2.5298964082109160e+02 -5.9498600086177774e+01 -5.3758494802170190e+01  5.9305904454019270e+01
+run_forces: ! |2
+    1  1.2656448076133628e+01  1.7635520324005068e+01 -6.0006796640617665e+01
+    2 -1.1573163528233266e+01  5.9836034352265699e+00 -5.6594485084542114e+00
+    3 -2.9941157363456563e+02 -4.8872262595805654e+02  3.9031433907767348e+02
+    4  2.2905499925998637e+02  2.7059530582038133e+02 -2.1229559164622748e+02
+    5  8.1750794627657726e+00  5.0657842720903609e+01  1.6780715006767107e+01
+    6 -1.7443005461507592e+01  5.7218771827645256e+01 -1.2012649417671597e+02
+    7 -1.3525119390116430e+01 -1.6087558115506980e+01  2.7080662413770291e+00
+    8  2.7459081991569656e+02  2.5647694865384881e+02  5.0613483765327558e+01
+    9 -7.2124239500896806e+01 -8.4574727373775019e+01  3.6604250699658223e+01
+   10 -2.4164669112795698e+02 -2.5230852547950050e+01 -9.7455774332284349e+01
+   11  1.0412773068661206e+01 -4.9306338476077684e+01  2.7538061026160925e+01
+   12 -6.0804141958446536e+00  1.4416738345165744e+01  1.1575195905170951e+01
+   13  5.8163363064274805e+00  1.3466130968991664e+01  2.8195551304909998e+01
+   14  5.0845396842328462e+01 -7.0714301419334163e+01 -2.4989421719429810e+01
+   15 -2.3126568730718233e+01  7.8313348391903830e+00 -2.3688838429532481e+01
+   16  2.6928856175808562e+01 -1.4197456731253766e+01 -3.0770505097537921e+01
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+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+...
diff --git a/unittest/force-styles/tests/dihedral-harmonic.yaml b/unittest/force-styles/tests/dihedral-harmonic.yaml
new file mode 100644
index 0000000000..6c54a96142
--- /dev/null
+++ b/unittest/force-styles/tests/dihedral-harmonic.yaml
@@ -0,0 +1,86 @@
+---
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:35 2021
+epsilon: 2.5e-13
+prerequisites: ! |
+  atom full
+  dihedral harmonic
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+dihedral_style: harmonic
+dihedral_coeff: ! |
+  1  75.0 +1 2
+  2  45.0 -1 4
+  3  56.0 -1 2
+  4  23.0 +1 1
+  5  19.0 -1 3
+extract: ! ""
+natoms: 29
+init_energy: 789.17395858648
+init_stress: ! |-
+  -6.2042484436524219e+01  1.2714037725306221e+02 -6.5097892816538135e+01  2.6648135399224223e+01  1.3495574921305175e+02  1.6236422290928121e+02
+init_forces: ! |2
+    1 -2.1511698742845866e+01  4.0249060564855860e+01 -9.0013321196300495e+01
+    2 -8.1931697051663761e+00  4.2308632119002461e+00 -4.0030670619001576e+00
+    3  9.1213724359021342e+01 -1.3766351447039605e+02  8.1969246558440773e+01
+    4 -4.8202572898596316e+01 -8.0465316960733553e+00  6.4757081520864901e+01
+    5 -6.2252471689207432e+01  2.2804485244022331e+01 -5.3285277341381354e+00
+    6  9.1271091191895337e+01  1.3743691097166200e+02 -3.9344000137592637e+01
+    7 -4.7435622518386936e+01 -5.1206081255886986e+01  8.4101355581705430e+00
+    8  2.2568717344776448e+02  1.6221073825524249e+02  5.7667169753528370e+01
+    9 -2.0794865226210746e+00  5.0314964909952629e+00 -7.5468528100469179e-01
+   10 -4.0476567806811568e+02 -4.7270660984257171e+02 -9.9999223894595431e+01
+   11  3.9909170606249432e+01  2.0810704935563001e+02 -1.3665198019985243e+02
+   12  6.2493704719337885e+01  7.0253447917427593e+01  1.9569964347346627e+02
+   13  2.9234925409867770e+01  6.7200938735330823e+01  1.4104379799580224e+02
+   14  7.2099736490024156e+01 -1.0032854911322366e+02 -3.5674421421421059e+01
+   15 -1.0059762933494233e+02  3.4057372960589944e+01 -1.0291545492293889e+02
+   16 -9.2273705073611623e+01 -1.2566881299602966e+02 -6.3115663814665538e+01
+   17  1.7540250832933316e+02  1.4403773566652495e+02  2.8253270804136417e+01
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+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+run_energy: 786.186635855008
+run_stress: ! |-
+  -6.1891690150881182e+01  1.2738938495389695e+02 -6.5497694803015833e+01  2.6197221636385819e+01  1.3475397071041999e+02  1.6145289649182780e+02
+run_forces: ! |2
+    1 -2.2302877929458532e+01  4.0672550312262075e+01 -9.0501596668366560e+01
+    2 -7.6795593796038659e+00  3.9696254383022342e+00 -3.7581780677357415e+00
+    3  9.2113038158654348e+01 -1.3743858583367683e+02  8.2424527694664079e+01
+    4 -4.8297128598674483e+01 -8.1171172512686596e+00  6.4789088490585272e+01
+    5 -6.2249945690217793e+01  2.2813353689490402e+01 -5.3758961093281030e+00
+    6  9.1082266628006465e+01  1.3760435354837995e+02 -3.9497610280357797e+01
+    7 -4.6896902011280687e+01 -5.0626904069869454e+01  8.3785410081476979e+00
+    8  2.2272760695742204e+02  1.5895499756012089e+02  5.7194518287049874e+01
+    9 -1.3424389406805730e+00  5.5961120716834856e+00 -1.0522843139661155e+00
+   10 -4.0569661830987485e+02 -4.7090645706702168e+02 -9.7628440388580174e+01
+   11  4.2260633810406503e+01  2.0874271156158215e+02 -1.3676519733514763e+02
+   12  6.2351939715965052e+01  6.8740733618467218e+01  1.9368291702263934e+02
+   13  2.9034913938879313e+01  6.7392732937882698e+01  1.4128237950589556e+02
+   14  7.1584708215786904e+01 -9.9391162196277406e+01 -3.5112483074387470e+01
+   15 -1.0011391208839508e+02  3.3797184010534480e+01 -1.0280672267359482e+02
+   16 -9.3370884293886093e+01 -1.2693997516553819e+02 -6.3467167983741767e+01
+   17  1.7679515981695124e+02  1.4513584683494673e+02  2.8213604886224289e+01
+   18  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
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+   28  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+...
diff --git a/unittest/force-styles/tests/dihedral-helix.yaml b/unittest/force-styles/tests/dihedral-helix.yaml
new file mode 100644
index 0000000000..f775cd2164
--- /dev/null
+++ b/unittest/force-styles/tests/dihedral-helix.yaml
@@ -0,0 +1,86 @@
+---
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:35 2021
+epsilon: 4e-13
+prerequisites: ! |
+  atom full
+  dihedral helix
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+dihedral_style: helix
+dihedral_coeff: ! |
+  1  75 60 42
+  2  45 20 75
+  3  56 10 32
+  4  23 80 61
+  5  19 90 13
+extract: ! ""
+natoms: 29
+init_energy: 4634.43654570767
+init_stress: ! |-
+  -8.0823732518007063e+01  9.9479187244686372e+01 -1.8655454726675949e+01  3.1101576556766464e+01  7.4461883645297817e+01  4.1747530138691431e+01
+init_forces: ! |2
+    1  1.5382329638267035e+02 -8.7367671314025870e+01  9.6804569946208261e+01
+    2 -1.1019792518885538e+02  5.6905003129041866e+01 -5.3841150676408077e+01
+    3  2.3246539083975540e+02  4.0296299562627843e+02 -1.1393686865859719e+02
+    4  3.1568060813146815e+01  7.2317480245219112e+00 -4.1634456256848267e+01
+    5  6.2738188559800125e+00 -1.7156050770489149e+00  7.1235927088545736e-01
+    6 -1.0269680933720128e+03 -1.1690454281502080e+03  2.1661954258810474e+02
+    7  4.5805034065516077e+02  4.9842112368971334e+02 -8.2004595690709891e+01
+    8 -5.7825681205863634e+02 -3.5494272038879524e+02 -3.0370616059225443e+02
+    9  4.4268140801703601e+02  4.4489087402560148e+02 -2.0831276526993508e+02
+   10 -8.7951164139994106e+01  1.0636363540938811e+02 -5.4515993120398562e+01
+   11  7.1220902371740760e+02 -3.3016873225873167e+02  2.5993521030531866e+01
+   12 -1.7787675730154284e+01  1.3423193485792939e+02  1.6661355844612928e+02
+   13 -1.3886141645948561e+02 -3.1919416278193785e+02 -6.6993643041455698e+02
+   14 -3.7790416886453352e+02  5.2586290618778116e+02  1.8698421427449404e+02
+   15  4.7485173910262199e+02 -1.6076127127963423e+02  4.8579258849115138e+02
+   16 -2.4610027154189740e+02  1.8711434954391689e+02  3.3675371434963506e+02
+   17  7.2104448971790220e+01  5.9211020756208853e+01  1.1614352282568388e+01
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+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+run_energy: 4604.29767615419
+run_stress: ! |-
+  -7.9493088618049043e+01  1.0569468868590617e+02 -2.6201600067857370e+01  4.3225252542366661e+01  6.6510401367367706e+01  3.7958321007398133e+01
+run_forces: ! |2
+    1  1.5239538662222483e+02 -8.5304318790181981e+01  9.1857296044358804e+01
+    2 -1.0967028219095423e+02  5.6694684619133220e+01 -5.3333029655051035e+01
+    3  2.4083923292691799e+02  4.0545658790486630e+02 -1.0928376525899010e+02
+    4  2.9004572124849197e+01  3.3433497097463150e+00 -3.9484083494241339e+01
+    5  5.4495253574218356e+00 -2.3234784690594568e+00  3.6744082833339320e-01
+    6 -1.0416416920207600e+03 -1.1728713553808166e+03  2.1517006495886761e+02
+    7  4.6730984467782685e+02  5.0224210584028452e+02 -7.9280667353675966e+01
+    8 -5.6864896514161364e+02 -3.4977436236350320e+02 -3.0403472535369667e+02
+    9  4.3781190409126589e+02  4.4179927003638215e+02 -2.1089303274257958e+02
+   10 -8.5863568189987490e+01  1.0020124487504943e+02 -6.5522998341248922e+01
+   11  7.1073054117197967e+02 -3.3058374406671203e+02  3.2522201110837969e+01
+   12 -2.4832249967654064e+01  1.3872033356079328e+02  1.6239068437785096e+02
+   13 -1.4153451065060841e+02 -3.1548547899029609e+02 -6.6874565279275259e+02
+   14 -3.7582648536581155e+02  5.2528558881481820e+02  1.8878887552977594e+02
+   15  4.8083127351494102e+02 -1.6542050766651528e+02  4.8868255420903807e+02
+   16 -2.5031689931311919e+02  1.8736345330256745e+02  3.3892450313503065e+02
+   17  7.3962372353081548e+01  6.0656627063443544e+01  1.1874334798142684e+01
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+   28  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+...
diff --git a/unittest/force-styles/tests/dihedral-hybrid.yaml b/unittest/force-styles/tests/dihedral-hybrid.yaml
new file mode 100644
index 0000000000..4747958fab
--- /dev/null
+++ b/unittest/force-styles/tests/dihedral-hybrid.yaml
@@ -0,0 +1,87 @@
+---
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:35 2021
+epsilon: 2.5e-13
+prerequisites: ! |
+  atom full
+  dihedral harmonic
+  dihedral opls
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+dihedral_style: hybrid harmonic opls
+dihedral_coeff: ! |
+  1  harmonic 75.0 +1 2
+  2  harmonic 45.0 -1 4
+  3  opls 56 10 32 84
+  4  opls 23 80 61 83
+  5  opls 19 90 13 15
+extract: ! ""
+natoms: 29
+init_energy: 1501.66406241746
+init_stress: ! |-
+  -2.4645376253219257e+02  2.3613233899749815e+01  2.2284052863244389e+02 -1.0599361078821747e+02  1.5465939277742063e+02  2.1207702997596056e+02
+init_forces: ! |2
+    1  1.4485898476422688e+02 -4.5669120902309771e+01 -8.7100920472046255e+00
+    2 -1.3855214618931836e+02  7.1546812691134122e+01 -6.7694622804688365e+01
+    3  6.5964354373895731e+01 -2.7120798820857840e+02  5.7779867477146780e+01
+    4  3.8353068558669833e+01  1.2204757513167141e+02 -5.8324764485431615e+00
+    5 -3.7665970146318045e+01  1.7971807362873875e+02  4.6710944552079511e+01
+    6 -1.7267806226531070e+02 -1.4225589912924301e+02  2.2077313521312504e+01
+    7 -3.7144952722106751e+01 -3.8425708934662325e+01  6.2505576173423023e+00
+    8  5.2208543487497695e+02  4.6179315154002813e+02 -1.5460707336634505e+02
+    9 -2.0849607802277379e+02 -1.7315826143535537e+02  8.9258128356805344e+01
+   10 -6.3617202713506140e+02 -6.2240030689383138e+02 -1.4760361206040028e+02
+   11  2.5886970042458915e+02  1.5666256285978619e+02 -1.5917139508413430e+02
+   12  4.2729200582282026e+01  1.3521565741148760e+02  2.5947570019542530e+02
+   13 -9.3214628811766573e+00 -2.1426805343932180e+01 -4.4971365899031198e+01
+   14 -8.9873999491195278e+00  1.2506187138703197e+01  4.4468996542326877e+00
+   15  2.2596508786687970e+01 -7.6500582811265403e+00  2.3117144974751533e+01
+   16 -1.3401658013513540e+01  4.5597188897388733e+01  5.2580299101894475e+01
+   17  1.6696250495937039e+02  1.3710693983010100e+02  2.6893782259356598e+01
+   18  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   19  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   21  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   22  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   23  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
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+   25  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   26  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   27  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   28  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+run_energy: 1495.65001965091
+run_stress: ! |-
+  -2.4383465439885845e+02  2.5649599381834832e+01  2.1818505501701961e+02 -1.0616938394760371e+02  1.5358337500265804e+02  2.1056893001808325e+02
+run_forces: ! |2
+    1  1.4397575702511341e+02 -4.5331119446881701e+01 -9.1122967211867660e+00
+    2 -1.3764123886019212e+02  7.1062183101822228e+01 -6.6967960649665798e+01
+    3  6.7085675178242056e+01 -2.6933932441988645e+02  5.4616974104117872e+01
+    4  3.6908108135605985e+01  1.2125433276949988e+02 -3.9610937280282741e+00
+    5 -3.7050315406580609e+01  1.7986384304333143e+02  4.6504988994828153e+01
+    6 -1.6439068516180080e+02 -1.3508359739557659e+02  2.0551321088938856e+01
+    7 -3.6875480266122125e+01 -3.8594365820736940e+01  6.2927149422567155e+00
+    8  4.9895893276330048e+02  4.4194751828933101e+02 -1.4833194600243888e+02
+    9 -2.0282594711246924e+02 -1.7015693059626273e+02  8.5956679467201681e+01
+   10 -6.3121339395976145e+02 -6.1281424455658635e+02 -1.4607947541321980e+02
+   11  2.6261030068321173e+02  1.5729875558190750e+02 -1.5871767602077460e+02
+   12  4.2642412010734539e+01  1.3415403646699093e+02  2.5857538812174545e+02
+   13 -9.3211564144894474e+00 -2.1403608395474237e+01 -4.5071336492666035e+01
+   14 -9.4170480596117798e+00  1.3082488091561686e+01  4.6355646706629088e+00
+   15  2.2722879492421981e+01 -7.7075345088958080e+00  2.3305867532534780e+01
+   16 -1.6645135391836931e+01  4.1502173593178441e+01  5.0575052872103598e+01
+   17  1.7047633534423403e+02  1.4026539420267756e+02  2.7227233233590255e+01
+   18  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   19  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   21  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   22  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   23  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   24  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   25  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   26  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
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+   28  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+...
diff --git a/unittest/force-styles/tests/dihedral-multi_harmonic.yaml b/unittest/force-styles/tests/dihedral-multi_harmonic.yaml
new file mode 100644
index 0000000000..1694ed2e66
--- /dev/null
+++ b/unittest/force-styles/tests/dihedral-multi_harmonic.yaml
@@ -0,0 +1,86 @@
+---
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:35 2021
+epsilon: 2.5e-13
+prerequisites: ! |
+  atom full
+  dihedral multi/harmonic
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+dihedral_style: multi/harmonic
+dihedral_coeff: ! |
+  1  75 60 42 23 91
+  2  45 20 75 52 24
+  3  56 10 32 84 52
+  4  23 80 61 83 74
+  5  19 90 13 15 58
+extract: ! ""
+natoms: 29
+init_energy: 2854.98573165667
+init_stress: ! |2-
+   1.5681915450818258e+02  1.8843677355938829e+02 -3.4525592806757135e+02  1.8730498639126836e+02  3.9598161309144100e+00 -4.8403883145099769e+01
+init_forces: ! |2
+    1  1.3738709657144352e+02 -8.1922817594424572e+01  9.7075104799546850e+01
+    2 -1.0659916463476705e+02  5.5046642545209522e+01 -5.2082847070338147e+01
+    3  1.5886334395918402e+02  2.5338186929832096e+02 -1.6850515833682286e+02
+    4 -9.5225444536502579e+01 -1.1265598934657196e+02  8.9698661383677717e+01
+    5 -1.2852852144878329e+02 -9.0809475595387653e+01 -5.2501247333692461e+01
+    6  4.9246759553241205e+01 -1.8277982378705346e+01  7.0990893782854002e+01
+    7  7.4663926284829870e+01  8.0704027294328569e+01 -1.3258721042376479e+01
+    8 -5.7664771790647706e+02 -5.3918019517298592e+02  1.5396929378643614e+02
+    9  2.9901970531305994e+02  2.8758255690187787e+02 -1.3756295870594514e+02
+   10  4.5524976502054687e+02  4.2063419413217622e+02 -1.3246733864751559e+02
+   11 -8.1758898081829770e+01 -1.4048792663689201e+02  1.0573752188920433e+02
+   12  1.3599907767871962e+01 -1.1383028650554325e+01  4.1418406115814665e+00
+   13 -2.8222212138596170e+00 -6.4873062691689682e+00 -1.3615796627027152e+01
+   14 -3.5095181390137633e+01  4.8835804416914783e+01  1.7364838648837505e+01
+   15  3.4824444714752772e+01 -1.1789831526216862e+01  3.5626819378860084e+01
+   16 -2.0052943268182560e+02 -1.3676403262886782e+02 -5.3118534908764730e+00
+   17  4.3516327092523319e+00  3.5734912109474788e+00  7.0094697359617353e-01
+   18  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   19  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   21  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   22  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   23  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   24  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   25  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   26  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   27  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   28  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+run_energy: 2849.07207400097
+run_stress: ! |2-
+   1.6000445937817227e+02  1.9195362353354110e+02 -3.5195808291171227e+02  1.9139433603598457e+02  1.5540720550179767e+00 -4.9876733950141848e+01
+run_forces: ! |2
+    1  1.3690524660841163e+02 -8.1763135128653829e+01  9.6470097213552307e+01
+    2 -1.0625167472058520e+02  5.4933080224948007e+01 -5.1680471871853584e+01
+    3  1.5673974552236709e+02  2.5097042976431126e+02 -1.6860187704443382e+02
+    4 -9.5460708012333725e+01 -1.1311361496535775e+02  9.0478655531755578e+01
+    5 -1.2825502974007455e+02 -9.0458764515265173e+01 -5.2676495841154534e+01
+    6  6.3049547051303456e+01 -4.3984759358165917e+00  6.7752322411553308e+01
+    7  7.2063814036924853e+01  7.7736010485627787e+01 -1.2790559661004870e+01
+    8 -5.9873994171892593e+02 -5.6106760521575166e+02  1.6173242713877039e+02
+    9  3.0322958895200122e+02  2.9158961031453970e+02 -1.4193327505162301e+02
+   10  4.6742911058701714e+02  4.3476296748266782e+02 -1.3368162420202023e+02
+   11 -8.2306796650785643e+01 -1.4192288611323806e+02  1.0746321420675316e+02
+   12  1.3859227344215885e+01 -1.1441899351494421e+01  4.4569325586518920e+00
+   13 -2.7707098933678509e+00 -6.4032868562592995e+00 -1.3395365036245792e+01
+   14 -3.5084705415423898e+01  4.8852109825670325e+01  1.7330779402092446e+01
+   15  3.4829566930810564e+01 -1.1798517720623494e+01  3.5597334528573512e+01
+   16 -2.0666495176453031e+02 -1.4254747520758420e+02 -7.7166962667997083e+00
+   17  7.4286708829750996e+00  6.0714529122795415e+00  1.1946019834330359e+00
+   18  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   19  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
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+   24  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   25  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   26  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   27  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   28  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+...
diff --git a/unittest/force-styles/tests/dihedral-nharmonic.yaml b/unittest/force-styles/tests/dihedral-nharmonic.yaml
new file mode 100644
index 0000000000..564864a636
--- /dev/null
+++ b/unittest/force-styles/tests/dihedral-nharmonic.yaml
@@ -0,0 +1,86 @@
+---
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:35 2021
+epsilon: 2.5e-13
+prerequisites: ! |
+  atom full
+  dihedral nharmonic
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+dihedral_style: nharmonic
+dihedral_coeff: ! |
+  1  1 75
+  2  2 75 42
+  3  3 75 42 35
+  4  4 75 42 35 21
+  5  5 75 42 35 21 10
+extract: ! ""
+natoms: 29
+init_energy: 2981.00073511673
+init_stress: ! |2-
+   9.7597564011001154e+01  5.1552482481468100e+00 -1.0275281225914760e+02  1.8493829126960399e+01 -2.0812476993720594e+01 -1.8522149185389509e+01
+init_forces: ! |2
+    1 -2.2513291756353219e+01  4.7119202966322113e+00  7.8626223248943488e+00
+    2  1.6503301622376316e+01 -8.5221244306678052e+00  8.0632802095482496e+00
+    3  1.6036976766592576e+02  1.6287909459293988e+02 -7.5360356553197050e+01
+    4 -5.5774232874990290e+01 -5.3058913648795475e+01  5.7643742847181294e+01
+    5 -5.5693897474981654e+01 -4.6866567575987339e+01 -2.5012126373852766e+01
+    6 -1.4807705653098827e+02 -1.7439629259562869e+02  4.3508953332564516e+01
+    7  5.7230190824331977e+01  6.2118378860762746e+01 -1.0214660840095114e+01
+    8 -4.9646451985301219e+01 -1.6916018705669373e+01 -4.3263724045252935e+01
+    9  5.6208167529396206e+01  5.1711293643508995e+01 -2.5287150384768847e+01
+   10  3.0991849000677316e+01  7.1919803329260148e+01  6.0749104476882920e+01
+   11  4.5844405619977813e+01 -3.2881788637711445e+01  8.7606207362048369e+00
+   12  1.1196936677514067e+01 -5.1163625458728184e+01 -5.6831813719102982e+01
+   13 -5.9988298526181154e+00 -1.3789226131337799e+01 -2.8941334177588317e+01
+   14 -4.7822307931026252e+01  6.6545912697330365e+01  2.3662127623898343e+01
+   15  4.0718083591203595e+01 -1.3785125636399199e+01  4.1656250988047944e+01
+   16 -2.7739760389786966e+01 -3.7464205631044081e+00  1.3938205295403176e+01
+   17 -5.7968737353570745e+00 -4.7603000364046579e+00 -9.3374174076756766e-01
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+   22  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
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+   28  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+run_energy: 2980.50579322915
+run_stress: ! |2-
+   9.7895434490619337e+01  5.4213709524395828e+00 -1.0331680544305857e+02  1.8675877873066675e+01 -2.0991434453341569e+01 -1.8585983190992422e+01
+run_forces: ! |2
+    1 -2.2591052968690096e+01  4.7210385354547846e+00  7.9294392105535936e+00
+    2  1.6498095517116187e+01 -8.5356068598615717e+00  8.0720766878856693e+00
+    3  1.6108997640769729e+02  1.6342942942760337e+02 -7.5708178587991824e+01
+    4 -5.5915690600613786e+01 -5.3286178349242775e+01  5.7920314335763067e+01
+    5 -5.5815960140690187e+01 -4.6852076880395700e+01 -2.5129655662229876e+01
+    6 -1.4887539913047536e+02 -1.7507990917559269e+02  4.3681610088691990e+01
+    7  5.7525784565224839e+01  6.2341547610308091e+01 -1.0221945594991276e+01
+    8 -4.9834734857855565e+01 -1.7115522841200708e+01 -4.3399122618009173e+01
+    9  5.6179010600229461e+01  5.1726594605296690e+01 -2.5317658955721360e+01
+   10  3.1482397830029917e+01  7.2536730495593062e+01  6.0942772446916798e+01
+   11  4.5792301818163743e+01 -3.2904155663801774e+01  8.8203497710706404e+00
+   12  1.1154082762390011e+01 -5.1190045193979515e+01 -5.6802626362359284e+01
+   13 -5.9632993131627696e+00 -1.3785699614683910e+01 -2.8834090735086761e+01
+   14 -4.7767992294731812e+01  6.6549040073025040e+01  2.3624991066144862e+01
+   15  4.0707922113447012e+01 -1.3798576461581593e+01  4.1602789182915110e+01
+   16 -2.8021580173481375e+01 -4.1280758811589067e+00  1.3726590420250155e+01
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+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+...
diff --git a/unittest/force-styles/tests/dihedral-opls.yaml b/unittest/force-styles/tests/dihedral-opls.yaml
new file mode 100644
index 0000000000..03164e2c36
--- /dev/null
+++ b/unittest/force-styles/tests/dihedral-opls.yaml
@@ -0,0 +1,86 @@
+---
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:35 2021
+epsilon: 2.5e-13
+prerequisites: ! |
+  atom full
+  dihedral opls
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+dihedral_style: opls
+dihedral_coeff: ! |
+  1  75 60 42 23
+  2  45 20 75 52
+  3  56 10 32 84
+  4  23 80 61 83
+  5  19 90 13 15
+extract: ! ""
+natoms: 29
+init_energy: 2260.68345252858
+init_stress: ! |-
+  -3.2511829957222659e+02 -2.5747791683620072e+01  3.5086609125584744e+02 -1.7284868467618747e+02  2.1513133474621105e+02  1.2517993158427078e+02
+init_forces: ! |2
+    1  3.8418843300789013e+02 -2.0215855127626560e+02  1.9798867612265633e+02
+    2 -2.9487545045054014e+02  1.5227045701458118e+02 -1.4407198258290703e+02
+    3 -9.8281517150962827e+01 -1.6227125420394071e+02 -6.7942361484037406e+01
+    4  1.0637245492200609e+02  1.3269987633301724e+02 -9.7489660444067837e+01
+    5 -3.7665970146318045e+01  1.7971807362873875e+02  4.6710944552079511e+01
+    6  1.1702706522755878e+02  8.6982608420528493e+01  3.1913126533391559e+01
+    7 -7.7554238578063618e+01 -8.2420107806847682e+01  1.3489747654226816e+01
+    8  9.1569783748212430e+00 -4.0548521525557376e+01 -1.0326672032405810e+01
+    9 -1.7725494652391845e+02 -1.4026459257463597e+02  7.4192724911953562e+01
+   10 -4.1110104786839429e+02 -2.5073752258808298e+02 -1.5153435376208625e+02
+   11  2.5176689706800320e+02  6.4942280703724947e+01 -1.0152404897547778e+02
+   12  5.0683700189254068e+01  5.3499935743815783e+01  1.5370438642303918e+02
+   13 -9.3214628811766573e+00 -2.1426805343932180e+01 -4.4971365899031198e+01
+   14 -3.2894997260227250e+01  4.5774194315657610e+01  1.6276203659637716e+01
+   15  2.2596508786687970e+01 -7.6500582811265403e+00  2.3117144974751533e+01
+   16  1.2469191655312414e+01  3.9926824651176759e+01  3.0718477775528918e+01
+   17  1.8468840162806748e+02  1.5166316278914834e+02  2.9749012572748249e+01
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+   28  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+run_energy: 2256.24323239172
+run_stress: ! |-
+  -3.2088111205783395e+02 -2.5173179880186485e+01  3.4605429193802195e+02 -1.7344996511494091e+02  2.1594264221200305e+02  1.2609209164416541e+02
+run_forces: ! |2
+    1  3.8221543296352581e+02 -2.0141948919000066e+02  1.9557532679638945e+02
+    2 -2.9287695305319323e+02  1.5117733528609159e+02 -1.4124998061827318e+02
+    3 -9.6968901157768613e+01 -1.6021972846441955e+02 -7.1973012575105997e+01
+    4  1.0455346745780875e+02  1.3193080713496886e+02 -9.4604433863044719e+01
+    5 -3.6711061261645170e+01  1.7985412946903816e+02  4.6622409203885653e+01
+    6  1.1487205026090723e+02  8.2985262131686909e+01  3.2425068981410632e+01
+    7 -7.6158592387354744e+01 -8.0468484105613015e+01  1.3255468327869348e+01
+    8  6.8336233635044792e+00 -4.1069837122711107e+01 -9.2791833285164600e+00
+    9 -1.7541465338683531e+02 -1.3916262246574487e+02  7.2948347484376768e+01
+   10 -4.1175393396497520e+02 -2.5092469444234629e+02 -1.5026151846272987e+02
+   11  2.5362614760259910e+02  6.5949894447338195e+01 -1.0158950310115290e+02
+   12  5.0514163619643369e+01  5.3693737562222708e+01  1.5397975467197989e+02
+   13 -9.3356957620871128e+00 -2.1480978772005329e+01 -4.5135381377713500e+01
+   14 -3.2924384373551227e+01  4.5813164716459632e+01  1.6248139979025197e+01
+   15  2.2683225187118740e+01 -7.6931274678125519e+00  2.3250324273162178e+01
+   16  1.0385303766648718e+01  3.7834438086310726e+01  2.9952789739539185e+01
+   17  1.8646076112565459e+02  1.5320019319653665e+02  2.9835383868898358e+01
+   18  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   19  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   21  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
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+   24  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   25  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
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+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+...
diff --git a/unittest/force-styles/tests/dihedral-quadratic.yaml b/unittest/force-styles/tests/dihedral-quadratic.yaml
new file mode 100644
index 0000000000..ed230b7c23
--- /dev/null
+++ b/unittest/force-styles/tests/dihedral-quadratic.yaml
@@ -0,0 +1,86 @@
+---
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:35 2021
+epsilon: 2.5e-13
+prerequisites: ! |
+  atom full
+  dihedral quadratic
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+dihedral_style: quadratic
+dihedral_coeff: ! |
+  1  75  80
+  2  45  90
+  3  25 100
+  4  35 110
+  5  85 120
+extract: ! ""
+natoms: 29
+init_energy: 6216.3143470666
+init_stress: ! |2-
+   6.9779660668723466e+01 -3.5532909094858701e+02  2.8554943027986320e+02 -4.9195840209475091e+02  7.3625341259057109e+02 -5.7010808043243844e+02
+init_forces: ! |2
+    1  4.2330351198219410e+02 -3.2157263606983582e+02  4.8778446156448956e+02
+    2 -2.4731144590894337e+02  1.2770892536477226e+02 -1.2083288138468879e+02
+    3 -7.8939273526109889e+02  7.0450732881259448e+00 -5.2024350705025233e+02
+    4  1.1820902510544397e+02 -2.2739138675734630e+01 -1.7558731859455980e+02
+    5  3.0369134495339995e+02  1.6621679527137749e+02  1.0950010087265598e+02
+    6  5.3094552802676981e+02  4.1513822725059362e+02  1.6474930951841779e+02
+    7 -2.2028979466774942e+02 -2.3907831487255675e+02  3.9312736084302557e+01
+    8  7.8491627811935388e+01  1.9735852288549398e+02 -5.2192413944442262e+02
+    9 -2.8367449741415754e+02 -2.8350394814708659e+02  1.3310271596792248e+02
+   10 -4.8781250510817031e+01 -1.0212176931805116e+02  8.8424441377470021e+02
+   11  2.0944884829071029e+01  2.1822885786540940e+02 -1.3815486499448144e+02
+   12  3.8244902894578240e+02 -7.6125709989502195e+02 -5.1943097774583589e+02
+   13  5.0397372105344857e+01  1.1584605289021295e+02  2.4314194994820485e+02
+   14 -3.2177811487291126e+02  4.4776212748092655e+02  1.5921345393203961e+02
+   15 -1.2952882986009081e+02  4.3852043998034915e+01 -1.3251324647326337e+02
+   16  6.6046898428214291e+01 -6.3309698641791229e+01 -1.0303796344626588e+02
+   17  6.6277446307612905e+01  5.4425979325130847e+01  1.0675757471036833e+01
+   18  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   19  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   21  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   22  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   23  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   24  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   25  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   26  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   27  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   28  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+run_energy: 6196.72060735877
+run_stress: ! |2-
+   7.0261972144691427e+01 -3.5373405634218659e+02  2.8347208419750029e+02 -4.8865483402926805e+02  7.2876073597774234e+02 -5.6606999011775088e+02
+run_forces: ! |2
+    1  4.2048805036280135e+02 -3.2098883336228914e+02  4.8133144294258966e+02
+    2 -2.4638508167332805e+02  1.2771427799183493e+02 -1.1845857169474056e+02
+    3 -7.8090653128164217e+02  7.7347653120906923e+00 -5.1089110800733431e+02
+    4  1.1828653714235912e+02 -2.3836151757910606e+01 -1.7502245420136003e+02
+    5  3.0116800952549943e+02  1.6644824943256549e+02  1.0724428776328493e+02
+    6  5.2331235440479884e+02  4.1190555250658440e+02  1.6106037061688073e+02
+    7 -2.1738257230469571e+02 -2.3702803403246628e+02  3.9820689089564297e+01
+    8  7.7945242814964388e+01  1.9436339870992802e+02 -5.1831375505772166e+02
+    9 -2.8274735843011172e+02 -2.8181035502307088e+02  1.3037631882953369e+02
+   10 -4.9156603181203891e+01 -9.9440732966891247e+01  8.8031773533285389e+02
+   11  2.1802748924420044e+01  2.1742855576365230e+02 -1.3687149147206901e+02
+   12  3.7798592499807688e+02 -7.6110435443270001e+02 -5.1897593040591187e+02
+   13  4.9125595068401822e+01  1.1632903508964128e+02  2.4001894504147648e+02
+   14 -3.1754978564411869e+02  4.4690923754437381e+02  1.6101841542472408e+02
+   15 -1.2826093316555171e+02  4.3110002165735139e+01 -1.3123185051917795e+02
+   16  6.5989015641509909e+01 -6.2103984719981298e+01 -1.0207004280125696e+02
+   17  6.6285386797820053e+01  5.4369371778903684e+01  1.0646999118664509e+01
+   18  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   19  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   21  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   22  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   23  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   24  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   25  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   26  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   27  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   28  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+...
diff --git a/unittest/force-styles/tests/dihedral-table_cut_linear.yaml b/unittest/force-styles/tests/dihedral-table_cut_linear.yaml
new file mode 100644
index 0000000000..c34c6269de
--- /dev/null
+++ b/unittest/force-styles/tests/dihedral-table_cut_linear.yaml
@@ -0,0 +1,86 @@
+---
+lammps_version: 10 Mar 2021
+date_generated: Tue Mar 23 08:05:02 202
+epsilon: 1e-14
+prerequisites: ! |
+  atom full
+  dihedral table/cut
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+dihedral_style: table/cut linear 3600
+dihedral_coeff: ! |
+  1  aat 1.00 170 180 ${input_dir}/harmonic_dihedral.txt HARMONIC_1
+  2  aat 1.00 170 180 ${input_dir}/harmonic_dihedral.txt HARMONIC_2
+  3  aat 0.50 175 180 ${input_dir}/harmonic_dihedral.txt HARMONIC_3
+  4  aat 1.00 170 180 ${input_dir}/harmonic_dihedral.txt HARMONIC_4
+  5  aat 0.25 170 175 ${input_dir}/harmonic_dihedral.txt HARMONIC_5
+extract: ! ""
+natoms: 29
+init_energy: 552.225725624496
+init_stress: ! |-
+  -7.4008882268909986e+01  1.3648518393804071e+02 -6.2476301669130748e+01  3.4620215707793108e+01  1.3017899329318067e+02  1.9706621502063012e+02
+init_forces: ! |2
+    1 -8.1198888996808620e+01  7.1073378215839497e+01 -1.1918247546822441e+02
+    2  3.8575810899979956e+01 -1.9920126773772417e+01  1.8847596663648414e+01
+    3  1.0913741754895571e+02 -7.1292512160682776e+01  7.5572753355603993e+01
+    4 -4.7848742793736733e+01 -7.5245295675494663e+00  6.4464643610526949e+01
+    5 -1.5539692023725792e+01  5.7172364237479494e+00 -1.3226941634858840e+00
+    6 -1.1355716924924745e+02 -8.6143836335725510e+01 -5.7299648623432482e+00
+    7  4.1372375526613887e+01  4.5139121695653614e+01 -7.4310043691848229e+00
+    8  2.1399043677828325e+02  1.8625470581545247e+02 -3.3675100353189755e+00
+    9  5.2653582674682809e+01  5.6583201775589529e+01 -2.5669664860295835e+01
+   10 -4.7984520275438535e+02 -5.1382692638722949e+02 -1.3749287390453020e+02
+   11  1.6539670687119863e+02  1.4091972117987351e+02 -1.2657881071783035e+02
+   12  3.4200742496423310e+01  1.2794076077133660e+02  2.3610219433759886e+02
+   13  1.8270592580559917e+00  4.1997746033241778e+00  8.8146411631557697e+00
+   14  1.8694466162959706e+01 -2.6013807510038696e+01 -9.2498849040619788e+00
+   15 -6.2869548680867373e+00  2.1284514172388507e+00 -6.4318098210331209e+00
+   16 -1.0694908795819050e+02 -5.9251517113768401e+01  1.0405679351593225e+01
+   17  1.7537714042702788e+02  1.4401690395071051e+02  2.8249184624181581e+01
+   18  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   19  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   21  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   22  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   23  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   24  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   25  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   26  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   27  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   28  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+run_energy: 549.782031215547
+run_stress: ! |-
+  -7.5056949042919044e+01  1.3698944188847955e+02 -6.1932492845560127e+01  3.3581673544215263e+01  1.2888596290133776e+02  1.9565093507759894e+02
+run_forces: ! |2
+    1 -8.1850261118769851e+01  7.1565857666082792e+01 -1.1998194154132169e+02
+    2  3.8942730288029111e+01 -2.0139091742218607e+01  1.9096837462073495e+01
+    3  1.0933304895917627e+02 -7.1974713700542679e+01  7.7222647280784500e+01
+    4 -4.7578796179763913e+01 -7.4260553823873163e+00  6.4056709071407184e+01
+    5 -1.5573770424692153e+01  5.7360778752676689e+00 -1.3292716784107659e+00
+    6 -1.1205401245818740e+02 -8.3930835846975214e+01 -6.4629873083122060e+00
+    7  4.1368235883807785e+01  4.5098977123947911e+01 -7.4207495093494247e+00
+    8  2.1112963982593271e+02  1.8319846795829790e+02 -4.5077247269703236e+00
+    9  5.2596180125216748e+01  5.6303309547815658e+01 -2.5556604563933746e+01
+   10 -4.8079664429997507e+02 -5.1197713825609452e+02 -1.3418905325289452e+02
+   11  1.6804796981040414e+02  1.4157399298542791e+02 -1.2667138198231208e+02
+   12  3.3945852325507303e+01  1.2661718822016165e+02  2.3437614824953252e+02
+   13  1.8225699822433148e+00  4.1983174055270061e+00  8.8273571873798709e+00
+   14  1.8256498023781354e+01 -2.5354302062650923e+01 -8.9739201991677255e+00
+   15 -6.2761226111239754e+00  2.1261045368019413e+00 -6.4368032911012207e+00
+   16 -1.0841619930894663e+02 -6.1089982213467948e+01  9.6877249595793860e+00
+   17  1.7710308117736014e+02  1.4547382588500676e+02  2.8263013843016775e+01
+   18  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   19  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   21  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   22  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   23  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   24  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   25  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   26  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   27  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   28  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+...
diff --git a/unittest/force-styles/tests/dihedral-table_cut_spline.yaml b/unittest/force-styles/tests/dihedral-table_cut_spline.yaml
new file mode 100644
index 0000000000..9148e0a80d
--- /dev/null
+++ b/unittest/force-styles/tests/dihedral-table_cut_spline.yaml
@@ -0,0 +1,86 @@
+---
+lammps_version: 10 Mar 2021
+date_generated: Tue Mar 23 08:06:45 202
+epsilon: 1e-14
+prerequisites: ! |
+  atom full
+  dihedral table/cut
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+dihedral_style: table/cut spline 3600
+dihedral_coeff: ! |
+  1  aat 1.00 170 180 ${input_dir}/harmonic_dihedral.txt HARMONIC_1
+  2  aat 1.00 170 180 ${input_dir}/harmonic_dihedral.txt HARMONIC_2
+  3  aat 0.50 175 180 ${input_dir}/harmonic_dihedral.txt HARMONIC_3
+  4  aat 1.00 170 180 ${input_dir}/harmonic_dihedral.txt HARMONIC_4
+  5  aat 0.25 170 175 ${input_dir}/harmonic_dihedral.txt HARMONIC_5
+extract: ! ""
+natoms: 29
+init_energy: 552.218725263499
+init_stress: ! |-
+  -7.4019824552159534e+01  1.3649499111894895e+02 -6.2475166566789284e+01  3.4617375151088808e+01  1.3019745657214429e+02  1.9709007795400348e+02
+init_forces: ! |2
+    1 -8.1213286444115909e+01  7.1080525227994045e+01 -1.1918872501604099e+02
+    2  3.8585732128399350e+01 -1.9925249987601369e+01  1.8852444035804549e+01
+    3  1.0914957240045973e+02 -7.1293677289031876e+01  7.5564572526931997e+01
+    4 -4.7856039321211888e+01 -7.5256880640368262e+00  6.4474469548287303e+01
+    5 -1.5540068306011690e+01  5.7173997377718440e+00 -1.3227187051350375e+00
+    6 -1.1356202282295826e+02 -8.6148464023143134e+01 -5.7287967059654719e+00
+    7  4.1373182001548223e+01  4.5140001882310173e+01 -7.4311492797065428e+00
+    8  2.1400860040790070e+02  1.8627156816363441e+02 -3.3695416437372394e+00
+    9  5.2656207239745335e+01  5.6586006420025306e+01 -2.5670940543260770e+01
+   10 -4.7989294342864497e+02 -5.1388484267202580e+02 -1.3749831844924219e+02
+   11  1.6541995228367492e+02  1.4093778373411678e+02 -1.2659553837843652e+02
+   12  3.4200230035629019e+01  1.2795430859179336e+02  2.3612094879489862e+02
+   13  1.8271828366360419e+00  4.2000586675545639e+00  8.8152373675940172e+00
+   14  1.8695088969660507e+01 -2.6014674160815950e+01 -9.2501930642549315e+00
+   15 -6.2873518284233292e+00  2.1285858083405422e+00 -6.4322159275576647e+00
+   16 -1.0696654386912348e+02 -5.9261377200437906e+01  1.0407194734343612e+01
+   17  1.7540250771683571e+02  1.4403773516355190e+02  2.8253270705477313e+01
+   18  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   19  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   21  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   22  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   23  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   24  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   25  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   26  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   27  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   28  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+run_energy: 549.770211120194
+run_stress: ! |-
+  -7.5054671721636595e+01  1.3699895801893166e+02 -6.1944286297295179e+01  3.3587137063275613e+01  1.2891678447538322e+02  1.9568224888755336e+02
+run_forces: ! |2
+    1 -8.1862157367941563e+01  7.1571534225465314e+01 -1.1998648925690665e+02
+    2  3.8950856557592253e+01 -2.0143295233943885e+01  1.9100831488650599e+01
+    3  1.0934424273562679e+02 -7.1974764063434151e+01  7.7213177208305225e+01
+    4 -4.7585717040630072e+01 -7.4272048534134285e+00  6.4066017644735453e+01
+    5 -1.5574231365780285e+01  5.7363230482123928e+00 -1.3292888747698781e+00
+    6 -1.1207625383797915e+02 -8.3953260935523502e+01 -6.4560404254467478e+00
+    7  4.1369305653963607e+01  4.5100137884474947e+01 -7.4209393875477607e+00
+    8  2.1117769556228862e+02  1.8324468258252551e+02 -4.5178766251241402e+00
+    9  5.2599757474211380e+01  5.6307064747883963e+01 -2.5558323416528047e+01
+   10 -4.8085705384233728e+02 -5.1205238742034794e+02 -1.3420522978505346e+02
+   11  1.6806394787511115e+02  1.4159239612328381e+02 -1.2668631632096621e+02
+   12  3.3951439786882119e+01  1.2663190154365350e+02  2.3440594816333368e+02
+   13  1.8227069769227078e+00  4.1986314416593373e+00  8.8280212719479678e+00
+   14  1.8256647570003278e+01 -2.5354504765353397e+01 -8.9739916559242712e+00
+   15 -6.2764595167862440e+00  2.1262187967343880e+00 -6.4371500960467092e+00
+   16 -1.0842617323615015e+02 -6.1092389588080550e+01  9.6917320121684938e+00
+   17  1.7712144601500279e+02  1.4548891646620359e+02  2.8265918055172548e+01
+   18  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   19  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   21  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   22  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   23  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   24  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   25  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   26  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   27  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   28  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+...
diff --git a/unittest/force-styles/tests/dihedral-table_linear.yaml b/unittest/force-styles/tests/dihedral-table_linear.yaml
new file mode 100644
index 0000000000..7e2a7d55c1
--- /dev/null
+++ b/unittest/force-styles/tests/dihedral-table_linear.yaml
@@ -0,0 +1,86 @@
+---
+lammps_version: 10 Mar 2021
+date_generated: Mon Mar 22 21:19:05 202
+epsilon: 1e-14
+prerequisites: ! |
+  atom full
+  dihedral table
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+dihedral_style: table linear 3600
+dihedral_coeff: ! |
+  1  ${input_dir}/harmonic_dihedral.txt HARMONIC_1
+  2  ${input_dir}/harmonic_dihedral.txt HARMONIC_2
+  3  ${input_dir}/harmonic_dihedral.txt HARMONIC_3
+  4  ${input_dir}/harmonic_dihedral.txt HARMONIC_4
+  5  ${input_dir}/harmonic_dihedral.txt HARMONIC_5
+extract: ! ""
+natoms: 29
+init_energy: 789.184256783584
+init_stress: ! |-
+  -1.6165501104216639e+02 -7.4114380315441565e+01  2.3576939135760787e+02 -2.3488521541598647e+02  3.4341737187983938e+02 -1.5959461001900144e+02
+init_forces: ! |2
+    1 -2.1498835469576278e+01  4.0242705861631180e+01 -9.0007821437717382e+01
+    2 -8.2018888113291979e+00  4.2353656629457461e+00 -4.0073270940910781e+00
+    3  9.1203773212580060e+01 -1.3765900530865244e+02  8.1977349479812418e+01
+    4 -4.8195100042546727e+01 -8.0451084249021534e+00  6.4747111681716376e+01
+    5 -6.2251242080533295e+01  2.2803637398534534e+01 -5.3285420895267421e+00
+    6  9.1265646559106216e+01  1.3743040689865262e+02 -3.9343488033831335e+01
+    7 -4.7432736093120091e+01 -5.1202947877496094e+01  8.4096202947719512e+00
+    8  2.2566883016909227e+02  1.6219571012359663e+02  5.7664673263129927e+01
+    9 -2.0799357954651114e+00  5.0308583175017674e+00 -7.5442843674616533e-01
+   10 -4.0472227269030174e+02 -4.7265020465440665e+02 -9.9994880868353093e+01
+   11  3.9893735247972799e+01  2.0808487532188158e+02 -1.3663466833430391e+02
+   12  6.2491147091194719e+01  7.0245646325825419e+01  1.9568453298435855e+02
+   13  2.9232948128895806e+01  6.7196393653186874e+01  1.4103425861049234e+02
+   14  7.2097046578806413e+01 -1.0032480603588586e+02 -3.5673090473056490e+01
+   15 -1.0059127788938771e+02  3.4055222675821568e+01 -1.0290895713652986e+02
+   16 -9.2256978542416007e+01 -1.2565565388894508e+02 -6.3113527034307076e+01
+   17  1.7537714042702783e+02  1.4401690395071046e+02  2.8249184624181567e+01
+   18  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   19  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   21  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   22  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   23  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   24  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   25  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   26  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   27  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   28  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+run_energy: 786.199103735512
+run_stress: ! |-
+  -1.5979555001643004e+02 -7.4781079673606996e+01  2.3457662969003690e+02 -2.3349637150864024e+02  3.4159374485946643e+02 -1.5956254217954015e+02
+run_forces: ! |2
+    1 -2.2291107377203105e+01  4.0666970718627333e+01 -9.0497211256380396e+01
+    2 -7.6875363073287559e+00  3.9737486142840055e+00 -3.7620801734312614e+00
+    3  9.2103819928191996e+01 -1.3743335232167533e+02  8.2431881459386020e+01
+    4 -4.8290666517219691e+01 -8.1170776132331781e+00  6.4779991104261541e+01
+    5 -6.2246983418905813e+01  2.2813785810311227e+01 -5.3751809499241965e+00
+    6  9.1087481738151070e+01  1.3760819705271160e+02 -3.9500650484032505e+01
+    7 -4.6891554381909977e+01 -5.0621074446115216e+01  8.3775716071879351e+00
+    8  2.2268693398316259e+02  1.5891760123847899e+02  5.7199245600838793e+01
+    9 -1.3435027007714808e+00  5.5949363550589339e+00 -1.0517595721340651e+00
+   10 -4.0565110153193677e+02 -4.7084401363160805e+02 -9.7618847422734831e+01
+   11  4.2251495153612957e+01  2.0872309038043886e+02 -1.3675117078222070e+02
+   12  6.2352820175292266e+01  6.8729440749361473e+01  1.9366789701210121e+02
+   13  2.9032540154457664e+01  6.7387205615336427e+01  1.4127076790322786e+02
+   14  7.1580926568596425e+01 -9.9385928393915108e+01 -3.5110636800452511e+01
+   15 -1.0011174024358218e+02  3.3796455380232061e+01 -1.0280446675457922e+02
+   16 -9.3357186802666320e+01 -1.2692958041908989e+02 -6.3465822450651899e+01
+   17  1.7677536158005910e+02  1.4511959491079591e+02  2.8210471959538260e+01
+   18  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   19  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   21  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   22  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   23  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   24  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   25  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   26  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   27  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   28  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+...
diff --git a/unittest/force-styles/tests/dihedral-table_spline.yaml b/unittest/force-styles/tests/dihedral-table_spline.yaml
new file mode 100644
index 0000000000..90aab98fba
--- /dev/null
+++ b/unittest/force-styles/tests/dihedral-table_spline.yaml
@@ -0,0 +1,86 @@
+---
+lammps_version: 10 Mar 2021
+date_generated: Mon Mar 22 21:19:05 202
+epsilon: 1e-14
+prerequisites: ! |
+  atom full
+  dihedral table
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+dihedral_style: table spline 3600
+dihedral_coeff: ! |
+  1  ${input_dir}/harmonic_dihedral.txt HARMONIC_1
+  2  ${input_dir}/harmonic_dihedral.txt HARMONIC_2
+  3  ${input_dir}/harmonic_dihedral.txt HARMONIC_3
+  4  ${input_dir}/harmonic_dihedral.txt HARMONIC_4
+  5  ${input_dir}/harmonic_dihedral.txt HARMONIC_5
+extract: ! ""
+natoms: 29
+init_energy: 789.17395865366
+init_stress: ! |-
+  -1.6167160198618581e+02 -7.4120077515581954e+01  2.3579167950176785e+02 -2.3490764576822448e+02  3.4342184840668585e+02 -1.5962456212434762e+02
+init_forces: ! |2
+    1 -2.1511698354927645e+01  4.0249060385771472e+01 -9.0013321064696271e+01
+    2 -8.1931699818042816e+00  4.2308633547530370e+00 -4.0030671970615401e+00
+    3  9.1213724085941266e+01 -1.3766351443388791e+02  8.1969246814730084e+01
+    4 -4.8202572709944334e+01 -8.0465316616826055e+00  6.4757081268568328e+01
+    5 -6.2252471687916213e+01  2.2804485237535822e+01 -5.3285277358374286e+00
+    6  9.1271091175285207e+01  1.3743691094855717e+02 -3.9344000146381845e+01
+    7 -4.7435622491834799e+01 -5.1206081227011012e+01  8.4101355534202042e+00
+    8  2.2568717307036252e+02  1.6221073791401761e+02  5.7667169771245945e+01
+    9 -2.0794865262354030e+00  5.0314964866185363e+00 -7.5468527912272698e-01
+   10 -4.0476567716026062e+02 -4.7270660864081441e+02 -9.9999223852109083e+01
+   11  3.9909170153607846e+01  2.0810704891869841e+02 -1.3665197982219311e+02
+   12  6.2493704712199360e+01  7.0253447706808217e+01  1.9569964315907762e+02
+   13  2.9234925386176613e+01  6.7200938680873065e+01  1.4104379788150430e+02
+   14  7.2099736473223771e+01 -1.0032854908984555e+02 -3.5674421413108355e+01
+   15 -1.0059762925477315e+02  3.4057372933448626e+01 -1.0291545484092256e+02
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+...
diff --git a/unittest/force-styles/tests/dihedral-zero.yaml b/unittest/force-styles/tests/dihedral-zero.yaml
new file mode 100644
index 0000000000..04652cbfc6
--- /dev/null
+++ b/unittest/force-styles/tests/dihedral-zero.yaml
@@ -0,0 +1,82 @@
+---
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:36 2021
+epsilon: 2.5e-13
+prerequisites: ! |
+  atom full
+  dihedral zero
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+dihedral_style: zero
+dihedral_coeff: ! |
+  *
+extract: ! ""
+natoms: 29
+init_energy: 0
+init_stress: ! |2-
+   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+init_forces: ! |2
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+run_energy: 0
+run_stress: ! |2-
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+run_forces: ! |2
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+...
diff --git a/unittest/force-styles/tests/fix-timestep-adapt_coul.yaml b/unittest/force-styles/tests/fix-timestep-adapt_coul.yaml
new file mode 100644
index 0000000000..f0ec2f1292
--- /dev/null
+++ b/unittest/force-styles/tests/fix-timestep-adapt_coul.yaml
@@ -0,0 +1,78 @@
+---
+lammps_version: 10 Mar 2021
+date_generated: Thu Mar 25 14:07:45 202
+epsilon: 5e-13
+prerequisites: ! |
+  atom full
+  fix adapt
+pre_commands: ! |
+  variable scale equal ramp(0.5,1.0)
+post_commands: ! |
+  fix move all nve
+  pair_style coul/long 8.0
+  pair_coeff * *
+  kspace_style pppm 1.0e-5
+  fix test solute adapt 1 pair coul/long scale * * v_scale kspace v_scale scale no
+input_file: in.fourmol
+natoms: 29
+run_pos: ! |2
+    1 -2.7585387890471996e-01  2.4721267521182790e+00 -1.7590741140808724e-01
+    2  3.0525219871189541e-01  2.9567528136379986e+00 -8.4936576402532038e-01
+    3 -6.9505003051265457e-01  1.2527081545845018e+00 -6.1997181046584049e-01
+    4 -1.5812017862079175e+00  1.4837803436802379e+00 -1.2534501022240629e+00
+    5 -9.0698616844921520e-01  9.2696438488362154e-01  3.9881670647678125e-01
+    6  2.9475212358066677e-01  2.3090672513870800e-01 -1.2850129871041163e+00
+    7  3.3910265413162427e-01 -9.8304106880631008e-03 -2.4646152989509647e+00
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+   22  4.3619404928241057e+00 -4.2118418466324723e+00 -4.4549778550789503e+00
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+   24  2.0685472614153846e+00  3.1534292413678289e+00  3.1539268144873454e+00
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+   29 -1.3169303967683006e+00 -3.6019395338314788e+00  2.2736834157327834e+00
+run_vel: ! |2
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+    2  6.5461183155830240e-04  5.3408204488965814e-04  3.7281153774905299e-03
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+   29 -3.5302833519675510e-03 -2.4353648747156768e-03  2.8116576375086392e-03
+...
diff --git a/unittest/force-styles/tests/fix-timestep-adapt_pair.yaml b/unittest/force-styles/tests/fix-timestep-adapt_pair.yaml
new file mode 100644
index 0000000000..167f531b8e
--- /dev/null
+++ b/unittest/force-styles/tests/fix-timestep-adapt_pair.yaml
@@ -0,0 +1,77 @@
+---
+lammps_version: 10 Mar 2021
+date_generated: Thu Mar 25 14:01:17 202
+epsilon: 1e-14
+prerequisites: ! |
+  atom full
+  fix adapt
+pre_commands: ! |
+  variable epsilon equal ramp(0.01,0.03)
+post_commands: ! |
+  fix move all nve
+  pair_style lj/cut 8.0
+  pair_coeff * * 0.02   2.5
+  fix test solute adapt 1 pair lj/cut epsilon * * v_epsilon scale no
+input_file: in.fourmol
+natoms: 29
+run_pos: ! |2
+    1 -3.2551307172152166e-01  2.4346451341937119e+00 -1.1396829659429568e-01
+    2  4.8617926885321056e-01  3.1070882859405997e+00 -1.0606347736697450e+00
+    3 -6.4277692336189840e-01  1.2540574692558419e+00 -6.5067148095539729e-01
+    4 -1.7124546848614086e+00  1.5199062846474698e+00 -1.3466731463120185e+00
+    5 -9.4318702684092770e-01  8.7036167560098177e-01  5.8107949039715845e-01
+    6  2.8417536732521353e-01  2.4411028847076369e-01 -1.2672995916002334e+00
+    7  3.3978105928826102e-01 -1.3702127966002052e-02 -2.4842417404954271e+00
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+   29 -1.0900141540951092e+00 -3.3361017662313661e+00  2.3288506481859019e+00
+run_vel: ! |2
+    1 -2.6363966609802322e-02 -2.1121682067821074e-02  3.6083903537541533e-02
+    2  1.1439082425218627e-01  9.6059686259844332e-02 -1.2808582493334400e-01
+    3  4.1111553959541365e-02  4.8218907676123458e-03 -2.0053345127339979e-02
+    4 -1.1200342113854607e-01  2.3479218026487367e-02 -7.8322526982440521e-02
+    5 -3.8701176979056742e-02 -5.4238808461352553e-02  1.3872068929223944e-01
+    6 -1.2123879257604515e-02  1.8312769875475924e-02  1.5946869603522588e-02
+    7 -2.8033909635229349e-04 -4.1270986674540478e-03 -2.1849258860351647e-02
+    8 -1.0170253112050078e-02 -1.7528863700725254e-02 -4.2491773012772370e-02
+    9  4.5241065101710616e-02  5.1469831376004180e-02  2.0995899436627763e-01
+   10  1.8368003566726739e-02  1.4179451083200369e-02  2.9470727636806446e-02
+   11 -3.2659358322720752e-02 -7.3493919093785873e-02 -1.1457396195350034e-01
+   12 -2.1332063889491135e-02 -2.8577988202947827e-02  2.3932097053094816e-02
+   13  1.2690181040869375e-01 -4.2622009579717637e-02 -3.2122980905022864e-03
+   14 -4.3986665577866770e-02  4.1189150738941797e-03 -1.2884939606320925e-01
+   15 -5.1087806082402770e-03  1.2103885273247751e-01  5.1598463273012998e-02
+   16  7.2721700595591750e-03 -5.1107380318211630e-03 -1.6206172124102816e-02
+   17 -4.5383051620802401e-03  3.8550131312268723e-03  1.5203146179855118e-02
+   18 -3.4035600174367278e-03 -1.6724199163900926e-02  5.8534078947667954e-02
+   19 -1.2309357029421318e-01 -8.2342186011711699e-02 -1.4270564232030267e-01
+   20  1.3831939524791759e-01  1.4683346823701657e-01 -8.6190510762895065e-02
+   21 -1.8190109221215101e-02 -2.0433705925500686e-02  5.9790597332019774e-02
+   22 -1.2248854674722252e-01 -3.2562959165287515e-02 -1.7942350258565937e-01
+   23  1.8820938314857302e-01  1.0738920901878871e-01 -5.3571267428950652e-02
+   24  1.3241508666550663e-02 -5.5202622564252735e-02  3.1590984003367552e-02
+   25 -1.6538995535147813e-01  2.1577200806135906e-02 -1.3992038866639564e-01
+   26  1.1598773628387443e-01  1.9315924859017630e-01  1.7906411933036825e-02
+   27  9.5161140946472839e-03 -6.0207807869183290e-02  2.1271816291477584e-02
+   28 -1.8165131190419664e-01  7.5944941014218031e-02 -1.2012012232111549e-01
+   29  1.3987378313944554e-01  1.6482908858701009e-01  3.7930623655713772e-02
+...
diff --git a/unittest/force-styles/tests/fix-timestep-addforce_const.yaml b/unittest/force-styles/tests/fix-timestep-addforce_const.yaml
index 39bbfcf280..47786b33fe 100644
--- a/unittest/force-styles/tests/fix-timestep-addforce_const.yaml
+++ b/unittest/force-styles/tests/fix-timestep-addforce_const.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:39 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:53 2021
 epsilon: 9e-12
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-addforce_variable.yaml b/unittest/force-styles/tests/fix-timestep-addforce_variable.yaml
index 421051601a..78f260bd39 100644
--- a/unittest/force-styles/tests/fix-timestep-addforce_variable.yaml
+++ b/unittest/force-styles/tests/fix-timestep-addforce_variable.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:39 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:53 2021
 epsilon: 2e-11
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-aveforce_const.yaml b/unittest/force-styles/tests/fix-timestep-aveforce_const.yaml
index 18dd4cf4b2..34c6afbbf5 100644
--- a/unittest/force-styles/tests/fix-timestep-aveforce_const.yaml
+++ b/unittest/force-styles/tests/fix-timestep-aveforce_const.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:40 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:53 2021
 epsilon: 2e-11
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-aveforce_variable.yaml b/unittest/force-styles/tests/fix-timestep-aveforce_variable.yaml
index 41299b2ec8..6b52979777 100644
--- a/unittest/force-styles/tests/fix-timestep-aveforce_variable.yaml
+++ b/unittest/force-styles/tests/fix-timestep-aveforce_variable.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:40 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:53 2021
 epsilon: 2.5e-11
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-drag.yaml b/unittest/force-styles/tests/fix-timestep-drag.yaml
index bb4908f55e..fbcee25721 100644
--- a/unittest/force-styles/tests/fix-timestep-drag.yaml
+++ b/unittest/force-styles/tests/fix-timestep-drag.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:40 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:53 2021
 epsilon: 5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-efield_const.yaml b/unittest/force-styles/tests/fix-timestep-efield_const.yaml
index 394af87faa..cd0fe2b7d4 100644
--- a/unittest/force-styles/tests/fix-timestep-efield_const.yaml
+++ b/unittest/force-styles/tests/fix-timestep-efield_const.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:40 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:53 2021
 epsilon: 2e-13
 prerequisites: ! |
   atom full
@@ -13,7 +13,7 @@ input_file: in.fourmol
 natoms: 29
 global_scalar: -0.0309186331146529
 global_vector: ! |-
-  3 0.0 -2.220446049250313e-16 2.220446049250313e-16
+  3 0 -2.220446049250313e-16 2.220446049250313e-16
 run_pos: ! |2
     1 -2.7045797446143222e-01  2.4912780824342802e+00 -1.6702148063946790e-01
     2  3.1004707684044314e-01  2.9610914097014920e+00 -8.5452223796947857e-01
diff --git a/unittest/force-styles/tests/fix-timestep-efield_region.yaml b/unittest/force-styles/tests/fix-timestep-efield_region.yaml
index f45b6c05c9..6312ce5d52 100644
--- a/unittest/force-styles/tests/fix-timestep-efield_region.yaml
+++ b/unittest/force-styles/tests/fix-timestep-efield_region.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:40 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:53 2021
 epsilon: 2e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-efield_variable.yaml b/unittest/force-styles/tests/fix-timestep-efield_variable.yaml
index 94137f59b8..13d43663a2 100644
--- a/unittest/force-styles/tests/fix-timestep-efield_variable.yaml
+++ b/unittest/force-styles/tests/fix-timestep-efield_variable.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:40 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:53 2021
 epsilon: 2e-13
 prerequisites: ! |
   atom full
@@ -18,7 +18,7 @@ input_file: in.fourmol
 natoms: 29
 global_scalar: 0
 global_vector: ! |-
-  3 10.275935322301738 0.0 -1.1102230246251565e-16
+  3 10.275935322301738 0 -1.1102230246251565e-16
 run_pos: ! |2
     1 -2.7027400245078581e-01  2.4912153249078419e+00 -1.6697700443575972e-01
     2  3.1048749486212474e-01  2.9612319277095587e+00 -8.5462053704633356e-01
diff --git a/unittest/force-styles/tests/fix-timestep-heat.yaml b/unittest/force-styles/tests/fix-timestep-heat.yaml
index a7197528f5..a93468f7e8 100644
--- a/unittest/force-styles/tests/fix-timestep-heat.yaml
+++ b/unittest/force-styles/tests/fix-timestep-heat.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:40 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:54 2021
 epsilon: 2e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-heat_region.yaml b/unittest/force-styles/tests/fix-timestep-heat_region.yaml
index 1439af67ad..9c8f740456 100644
--- a/unittest/force-styles/tests/fix-timestep-heat_region.yaml
+++ b/unittest/force-styles/tests/fix-timestep-heat_region.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:40 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:54 2021
 epsilon: 2e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-lineforce.yaml b/unittest/force-styles/tests/fix-timestep-lineforce.yaml
index 8acfe82ce3..fbb3a4f16f 100644
--- a/unittest/force-styles/tests/fix-timestep-lineforce.yaml
+++ b/unittest/force-styles/tests/fix-timestep-lineforce.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:40 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:54 2021
 epsilon: 5e-12
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-momentum.yaml b/unittest/force-styles/tests/fix-timestep-momentum.yaml
index 96a3e9d4bb..4ae3b928bf 100644
--- a/unittest/force-styles/tests/fix-timestep-momentum.yaml
+++ b/unittest/force-styles/tests/fix-timestep-momentum.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:40 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:54 2021
 epsilon: 5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-momentum_chunk.yaml b/unittest/force-styles/tests/fix-timestep-momentum_chunk.yaml
index 454d9c632c..89e6518c7b 100644
--- a/unittest/force-styles/tests/fix-timestep-momentum_chunk.yaml
+++ b/unittest/force-styles/tests/fix-timestep-momentum_chunk.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:40 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:54 2021
 epsilon: 2e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-nph.yaml b/unittest/force-styles/tests/fix-timestep-nph.yaml
index 0eb8716aaf..a21fe19fa8 100644
--- a/unittest/force-styles/tests/fix-timestep-nph.yaml
+++ b/unittest/force-styles/tests/fix-timestep-nph.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:40 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:54 2021
 epsilon: 2e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-npt_aniso.yaml b/unittest/force-styles/tests/fix-timestep-npt_aniso.yaml
index b086a1b95e..b7d7a2a32e 100644
--- a/unittest/force-styles/tests/fix-timestep-npt_aniso.yaml
+++ b/unittest/force-styles/tests/fix-timestep-npt_aniso.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:40 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:54 2021
 epsilon: 4e-11
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-npt_iso.yaml b/unittest/force-styles/tests/fix-timestep-npt_iso.yaml
index 8dec2a1bec..1a47662b76 100644
--- a/unittest/force-styles/tests/fix-timestep-npt_iso.yaml
+++ b/unittest/force-styles/tests/fix-timestep-npt_iso.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:40 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:54 2021
 epsilon: 2e-12
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-npt_tri.yaml b/unittest/force-styles/tests/fix-timestep-npt_tri.yaml
index b4093b7a3d..c2a4da9695 100644
--- a/unittest/force-styles/tests/fix-timestep-npt_tri.yaml
+++ b/unittest/force-styles/tests/fix-timestep-npt_tri.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:40 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:54 2021
 epsilon: 5e-12
 prerequisites: ! |
   atom full
@@ -13,7 +13,7 @@ input_file: in.fourmol
 natoms: 29
 global_scalar: 354.174797856098
 global_vector: ! |-
-  48 1.3901404465408471 5.463126417846173 27.522868094744837 0.6808509272696268 1.432899560678195 24.73621155835892 0.059175794171946315 0.058864829843401814 0.12700748296200176 0.02134537927441898 -0.006866713927713234 -0.03517153788806217 0.03214843910942283 0.03135716661218002 0.05847613666451851 0.010015733944968137 -0.004026286211139594 -0.020364872327366976 0.32458573874717506 0.03420953094338522 0.00010301961702814269 0.40071682483624077 0.09021935542363528 0.0016272628807846479 23.20496983817849 1.0856361420490914 5.469362788109317 3.86897924261614 0.20400675418492722 60.79661790199697 0.004555933286932949 0.004555933286932949 0.004555933286932949 0.0 0.0 0.0 23.105498800354294 21.982100664555755 76.44567329133054 2.242648057096569 0.36241390540377744 9.27169098501188 0.06450189547628359 0.006798140909455242 2.0472127318975922e-05 119.66012864844495 6.065599766319885 0.0019732846899264155
+  48 1.3901404465408471 5.463126417846173 27.522868094744837 0.6808509272696268 1.432899560678195 24.73621155835892 0.059175794171946315 0.058864829843401814 0.12700748296200176 0.02134537927441898 -0.006866713927713234 -0.03517153788806217 0.03214843910942283 0.03135716661218002 0.05847613666451851 0.010015733944968137 -0.004026286211139594 -0.020364872327366976 0.32458573874717506 0.03420953094338522 0.00010301961702814269 0.40071682483624077 0.09021935542363528 0.0016272628807846479 23.20496983817849 1.0856361420490914 5.469362788109317 3.86897924261614 0.20400675418492722 60.79661790199697 0.004555933286932949 0.004555933286932949 0.004555933286932949 0 0 0 23.105498800354294 21.982100664555755 76.44567329133054 2.242648057096569 0.36241390540377744 9.27169098501188 0.06450189547628359 0.006798140909455242 2.0472127318975922e-05 119.66012864844495 6.065599766319885 0.0019732846899264155
 run_pos: ! |2
     1 -8.2271095985417642e-01  2.8289040859356991e+00 -1.1444756137720979e-01
     2 -2.2035635832079414e-01  3.3160751622563218e+00 -8.8905665482321261e-01
diff --git a/unittest/force-styles/tests/fix-timestep-nve.yaml b/unittest/force-styles/tests/fix-timestep-nve.yaml
index 5d2efa1373..09d1efe402 100644
--- a/unittest/force-styles/tests/fix-timestep-nve.yaml
+++ b/unittest/force-styles/tests/fix-timestep-nve.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:40 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:55 2021
 epsilon: 2e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-nve_limit.yaml b/unittest/force-styles/tests/fix-timestep-nve_limit.yaml
index bc6a16704f..1efd576e57 100644
--- a/unittest/force-styles/tests/fix-timestep-nve_limit.yaml
+++ b/unittest/force-styles/tests/fix-timestep-nve_limit.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:41 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:55 2021
 epsilon: 2e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-nve_noforce.yaml b/unittest/force-styles/tests/fix-timestep-nve_noforce.yaml
index 17e9923d45..33b5295a53 100644
--- a/unittest/force-styles/tests/fix-timestep-nve_noforce.yaml
+++ b/unittest/force-styles/tests/fix-timestep-nve_noforce.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:41 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:55 2021
 epsilon: 2e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-nvt.yaml b/unittest/force-styles/tests/fix-timestep-nvt.yaml
index 6a4ead99c1..298b506ab2 100644
--- a/unittest/force-styles/tests/fix-timestep-nvt.yaml
+++ b/unittest/force-styles/tests/fix-timestep-nvt.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:41 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:55 2021
 epsilon: 2e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-oneway.yaml b/unittest/force-styles/tests/fix-timestep-oneway.yaml
index 01131a3803..413902e1ff 100644
--- a/unittest/force-styles/tests/fix-timestep-oneway.yaml
+++ b/unittest/force-styles/tests/fix-timestep-oneway.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:41 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:55 2021
 epsilon: 4e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-planeforce.yaml b/unittest/force-styles/tests/fix-timestep-planeforce.yaml
index e4ad9f124e..ba1b93f9f2 100644
--- a/unittest/force-styles/tests/fix-timestep-planeforce.yaml
+++ b/unittest/force-styles/tests/fix-timestep-planeforce.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:41 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:55 2021
 epsilon: 5e-12
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-press_berendsen_iso.yaml b/unittest/force-styles/tests/fix-timestep-press_berendsen_iso.yaml
index 5bbf178dc3..c5bed62746 100644
--- a/unittest/force-styles/tests/fix-timestep-press_berendsen_iso.yaml
+++ b/unittest/force-styles/tests/fix-timestep-press_berendsen_iso.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:41 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:55 2021
 epsilon: 2e-12
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-python_move_nve.yaml b/unittest/force-styles/tests/fix-timestep-python_move_nve.yaml
new file mode 100644
index 0000000000..9c78dbe416
--- /dev/null
+++ b/unittest/force-styles/tests/fix-timestep-python_move_nve.yaml
@@ -0,0 +1,73 @@
+---
+lammps_version: 10 Mar 2021
+date_generated: Wed Mar 24 18:57:26 202
+epsilon: 9e-12
+prerequisites: ! |
+  atom full
+  fix python/move
+pre_commands: ! ""
+post_commands: ! |
+  fix test all python/move py_nve.NVE
+input_file: in.fourmol
+natoms: 29
+run_pos: ! |2
+    1 -2.7045559775384037e-01  2.4912159905679729e+00 -1.6695851791541885e-01
+    2  3.1004029573899528e-01  2.9612354631094391e+00 -8.5466363037021464e-01
+    3 -7.0398551400789477e-01  1.2305509955830618e+00 -6.2777526944456274e-01
+    4 -1.5818159336499285e+00  1.4837407818929933e+00 -1.2538710836062004e+00
+    5 -9.0719763672789266e-01  9.2652103885675297e-01  3.9954210488374786e-01
+    6  2.4831720524855985e-01  2.8313021497871271e-01 -1.2314233331711453e+00
+    7  3.4143527641386412e-01 -2.2646551041391422e-02 -2.5292291414903052e+00
+    8  1.1743552229100009e+00 -4.8863228565853950e-01 -6.3783432910825522e-01
+    9  1.3800524229500313e+00 -2.5274721030406683e-01  2.8353985887095157e-01
+   10  2.0510765220543883e+00 -1.4604063740302866e+00 -9.8323745081712954e-01
+   11  1.7878031944442556e+00 -1.9921863272948861e+00 -1.8890602447625777e+00
+   12  3.0063007039340053e+00 -4.9013350496963298e-01 -1.6231898107386229e+00
+   13  4.0515402959192999e+00 -8.9202011606653986e-01 -1.6400005529924957e+00
+   14  2.6066963345543819e+00 -4.1789253965514150e-01 -2.6634003608794394e+00
+   15  2.9695287185712913e+00  5.5422613165234036e-01 -1.2342022021790127e+00
+   16  2.6747029695228521e+00 -2.4124119054564295e+00 -2.3435746150616148e-02
+   17  2.2153577785283796e+00 -2.0897985186907717e+00  1.1963150794479436e+00
+   18  2.1369701704115704e+00  3.0158507413630606e+00 -3.5179348337215015e+00
+   19  1.5355837136087378e+00  2.6255292355375675e+00 -4.2353987779879052e+00
+   20  2.7727573005678776e+00  3.6923910449610169e+00 -3.9330842459133493e+00
+   21  4.9040128073204299e+00 -4.0752348172957946e+00 -3.6210314709891711e+00
+   22  4.3582355554440841e+00 -4.2126119427287048e+00 -4.4612844196314052e+00
+   23  5.7439382849307599e+00 -3.5821957939275029e+00 -3.8766361295935821e+00
+   24  2.0689243582422630e+00  3.1513346907271012e+00  3.1550389754828800e+00
+   25  1.3045351331492134e+00  3.2665125705842848e+00  2.5111855257433504e+00
+   26  2.5809237402711274e+00  4.0117602605482832e+00  3.2212060529089896e+00
+   27 -1.9611343130357228e+00 -4.3563411931359752e+00  2.1098293115523705e+00
+   28 -2.7473562684513411e+00 -4.0200819932379330e+00  1.5830052163433954e+00
+   29 -1.3126000191359855e+00 -3.5962518039482929e+00  2.2746342468737835e+00
+run_vel: ! |2
+    1  8.1705744183262364e-03  1.6516406176274288e-02  4.7902264318912978e-03
+    2  5.4501493445687759e-03  5.1791699408496334e-03 -1.4372931530376651e-03
+    3 -8.2298292722385643e-03 -1.2926551614621381e-02 -4.0984181178163881e-03
+    4 -3.7699042590093588e-03 -6.5722892098813799e-03 -1.1184640360133230e-03
+    5 -1.1021961004346586e-02 -9.8906780939335987e-03 -2.8410737829284395e-03
+    6 -3.9676663166400034e-02  4.6817061464710256e-02  3.7148491979476124e-02
+    7  9.1033953013898580e-04 -1.0128524411938794e-02 -5.1568251805019748e-02
+    8  7.9064712058855707e-03 -3.3507254552631767e-03  3.4557098492564629e-02
+    9  1.5644176117320923e-03  3.7365546102722164e-03  1.5047408822037646e-02
+   10  2.9201446820573174e-02 -2.9249578745486147e-02 -1.5018077424322538e-02
+   11 -4.7835961513517560e-03 -3.7481385134185206e-03 -2.3464104142290089e-03
+   12  2.2696451841920521e-03 -3.4774154398129479e-04 -3.0640770327796806e-03
+   13  2.7531740451953168e-03  5.8171061612840667e-03 -7.9467454022160518e-04
+   14  3.5246182371994252e-03 -5.7939995585585468e-03 -3.9478431172751344e-03
+   15 -1.8547943640122894e-03 -5.8554729942777743e-03  6.2938485140538649e-03
+   16  1.8681499973445245e-02 -1.3262466204585335e-02 -4.5638651457003243e-02
+   17 -1.2896269981100382e-02  9.7527665265956451e-03  3.7296535360836762e-02
+   18 -8.0065794848261610e-04 -8.6270473212554395e-04 -1.4483040697508738e-03
+   19  1.2452390836182623e-03 -2.5061097118772701e-03  7.2998631009712975e-03
+   20  3.5930060229597042e-03  3.6938860309252966e-03  3.2322732687893028e-03
+   21 -1.4689220370766550e-03 -2.7352129761527741e-04  7.0581624215243391e-04
+   22 -7.0694199254630339e-03 -4.2577148924878554e-03  2.8079117614251796e-04
+   23  6.0446963117374913e-03 -1.4000131614795382e-03  2.5819754847014255e-03
+   24  3.1926367902287940e-04 -9.9445664749276438e-04  1.4999996959365452e-04
+   25  1.3789754514814662e-04 -4.4335894884532569e-03 -8.1808136725080281e-04
+   26  2.0485904035217549e-03  2.7813358633835984e-03  4.3245727149206692e-03
+   27  4.5604120293369857e-04 -1.0305523026921137e-03  2.1188058381358511e-04
+   28 -6.2544520861855116e-03  1.4127711176146942e-03 -1.8429821884794269e-03
+   29  6.4110631534401762e-04  3.1273432719593867e-03  3.7253671105656715e-03
+...
diff --git a/unittest/force-styles/tests/fix-timestep-rattle_angle.yaml b/unittest/force-styles/tests/fix-timestep-rattle_angle.yaml
index 03ba9a64b9..92ac0b5cab 100644
--- a/unittest/force-styles/tests/fix-timestep-rattle_angle.yaml
+++ b/unittest/force-styles/tests/fix-timestep-rattle_angle.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:41 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:55 2021
 epsilon: 3e-10
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-rattle_bond.yaml b/unittest/force-styles/tests/fix-timestep-rattle_bond.yaml
index cad83187c6..2a4b6d9cb6 100644
--- a/unittest/force-styles/tests/fix-timestep-rattle_bond.yaml
+++ b/unittest/force-styles/tests/fix-timestep-rattle_bond.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:41 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:55 2021
 epsilon: 1e-10
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-restrain.yaml b/unittest/force-styles/tests/fix-timestep-restrain.yaml
index b504554484..c6806c3176 100644
--- a/unittest/force-styles/tests/fix-timestep-restrain.yaml
+++ b/unittest/force-styles/tests/fix-timestep-restrain.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:41 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:56 2021
 epsilon: 2e-13
 prerequisites: ! |
   atom full
@@ -13,7 +13,7 @@ input_file: in.fourmol
 natoms: 29
 global_scalar: 114.558406487374
 global_vector: ! |-
-  3 0.15090319643872077 29.7021302625337 0.0
+  3 0.15090319643872077 29.7021302625337 0
 run_pos: ! |2
     1 -2.7049081044736850e-01  2.4911173559795530e+00 -1.6698991821614786e-01
     2  3.0937052624736794e-01  2.9607167765013171e+00 -8.5481885843536709e-01
diff --git a/unittest/force-styles/tests/fix-timestep-rigid_group.yaml b/unittest/force-styles/tests/fix-timestep-rigid_group.yaml
index 00201c36b5..9646f73313 100644
--- a/unittest/force-styles/tests/fix-timestep-rigid_group.yaml
+++ b/unittest/force-styles/tests/fix-timestep-rigid_group.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 22:36:53 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:56 2021
 epsilon: 5e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-rigid_molecule.yaml b/unittest/force-styles/tests/fix-timestep-rigid_molecule.yaml
index 418614b035..bf27b25c5d 100644
--- a/unittest/force-styles/tests/fix-timestep-rigid_molecule.yaml
+++ b/unittest/force-styles/tests/fix-timestep-rigid_molecule.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 22:36:54 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:56 2021
 epsilon: 5e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-rigid_molecule_tri.yaml b/unittest/force-styles/tests/fix-timestep-rigid_molecule_tri.yaml
index f23297ece8..3a3f0cd59a 100644
--- a/unittest/force-styles/tests/fix-timestep-rigid_molecule_tri.yaml
+++ b/unittest/force-styles/tests/fix-timestep-rigid_molecule_tri.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 22:36:54 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:56 2021
 epsilon: 5e-12
 prerequisites: ! |
   atom full
@@ -14,7 +14,7 @@ post_commands: ! |
 input_file: in.fourmol
 natoms: 29
 run_stress: ! |-
-  -4.9200116134789241e+01 -2.6907707565985238e+01 -6.0080860422273377e+00 -2.5620423972099417e+01 -1.3450224059984127e+01 -1.4947288486998911e+00
+  -4.9200116134788829e+01 -2.6907707565985422e+01 -6.0080860422273261e+00 -2.5620423972099612e+01 -1.3450224059983762e+01 -1.4947288487001149e+00
 global_scalar: 18.3405601674143
 run_pos: ! |2
     1 -2.7993683669226854e-01  2.4726588069312836e+00 -1.7200860244148508e-01
@@ -41,7 +41,7 @@ run_pos: ! |2
    22  4.3655322291888483e+00 -4.2084949965552569e+00 -4.4622011117402334e+00
    23  5.7380414793463101e+00 -3.5841969195032686e+00 -3.8827839830470232e+00
    24  2.0701314765323913e+00  3.1499370533342308e+00  3.1565324852522920e+00
-   25  1.3030170721374779e+00  3.2711173927682236e+00  2.5081940917429755e+00
+   25  1.3030170721374770e+00  3.2711173927682236e+00  2.5081940917429755e+00
    26  2.5776230782480054e+00  4.0127347068243875e+00  3.2182355138709262e+00
    27 -1.9613581876744357e+00 -4.3556300596085160e+00  2.1101467673534788e+00
    28 -2.7406520384725965e+00 -4.0207251278130975e+00  1.5828689861678509e+00
@@ -64,15 +64,15 @@ run_vel: ! |2
    15 -4.3301707382721859e-03 -3.1802661664634938e-03  3.2037919043360571e-03
    16 -9.6715751018414326e-05 -5.0016572678960377e-04  1.4945658875149626e-03
    17  6.5692180538157174e-04  3.6635779995305095e-04  8.3495414466050911e-04
-   18  3.6149625095704480e-04 -3.1032459262907435e-04  8.1043030117346128e-04
-   19  8.5103884665346124e-04 -1.4572280596788089e-03  1.0163621287634045e-03
-   20 -6.5204659278589121e-04  4.3989037444288817e-04  4.9909839028508280e-04
-   21 -1.3888125881903863e-03 -3.1978049143082245e-04  1.1455681499836596e-03
-   22 -1.6084223477729515e-03 -1.5355394240820991e-03  1.4772010826232349e-03
-   23  2.6392672378804170e-04 -3.9375414431174621e-03 -3.6991583139727824e-04
-   24  8.6062827067889477e-04 -9.4179873474469237e-04  5.5396395550012714e-04
-   25  1.5933645477487534e-03 -2.2139156625681600e-03 -5.5078029695647803e-04
-   26 -1.5679561743998831e-03  3.5146224354725699e-04  2.4446924193334539e-03
+   18  3.6149625095704670e-04 -3.1032459262907857e-04  8.1043030117346052e-04
+   19  8.5103884665345799e-04 -1.4572280596788108e-03  1.0163621287634071e-03
+   20 -6.5204659278590292e-04  4.3989037444289630e-04  4.9909839028508204e-04
+   21 -1.3888125881903854e-03 -3.1978049143082060e-04  1.1455681499836594e-03
+   22 -1.6084223477729519e-03 -1.5355394240820970e-03  1.4772010826232353e-03
+   23  2.6392672378803975e-04 -3.9375414431174552e-03 -3.6991583139727889e-04
+   24  8.6062827067889835e-04 -9.4179873474469346e-04  5.5396395550012497e-04
+   25  1.5933645477487516e-03 -2.2139156625681669e-03 -5.5078029695647564e-04
+   26 -1.5679561743998831e-03  3.5146224354726187e-04  2.4446924193334495e-03
    27 -2.6510179146429716e-04  3.6306203629019116e-04 -5.6235585400647747e-04
    28 -2.3068708109787484e-04 -8.5663070212203200e-04  2.1302563179109169e-03
    29 -2.5054744388303732e-03 -1.6773997805290820e-04  2.8436699761004796e-03
diff --git a/unittest/force-styles/tests/fix-timestep-rigid_nph.yaml b/unittest/force-styles/tests/fix-timestep-rigid_nph.yaml
index 4e5c3cf1bc..4b4f53b240 100644
--- a/unittest/force-styles/tests/fix-timestep-rigid_nph.yaml
+++ b/unittest/force-styles/tests/fix-timestep-rigid_nph.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 22:36:55 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:56 2021
 epsilon: 5e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-rigid_nph_small.yaml b/unittest/force-styles/tests/fix-timestep-rigid_nph_small.yaml
index 11d6870a42..6a7fa3c8a5 100644
--- a/unittest/force-styles/tests/fix-timestep-rigid_nph_small.yaml
+++ b/unittest/force-styles/tests/fix-timestep-rigid_nph_small.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 22:36:55 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:56 2021
 epsilon: 6.5e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-rigid_npt.yaml b/unittest/force-styles/tests/fix-timestep-rigid_npt.yaml
index f85f2119b5..2b1fbc73b5 100644
--- a/unittest/force-styles/tests/fix-timestep-rigid_npt.yaml
+++ b/unittest/force-styles/tests/fix-timestep-rigid_npt.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 22:36:56 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:56 2021
 epsilon: 5e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-rigid_npt_small.yaml b/unittest/force-styles/tests/fix-timestep-rigid_npt_small.yaml
index 4b5a717e25..008499c206 100644
--- a/unittest/force-styles/tests/fix-timestep-rigid_npt_small.yaml
+++ b/unittest/force-styles/tests/fix-timestep-rigid_npt_small.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 22:36:56 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:56 2021
 epsilon: 5e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-rigid_nve_group.yaml b/unittest/force-styles/tests/fix-timestep-rigid_nve_group.yaml
index ee40036bf9..a78dd6c421 100644
--- a/unittest/force-styles/tests/fix-timestep-rigid_nve_group.yaml
+++ b/unittest/force-styles/tests/fix-timestep-rigid_nve_group.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 22:36:57 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:56 2021
 epsilon: 5e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-rigid_nve_molecule.yaml b/unittest/force-styles/tests/fix-timestep-rigid_nve_molecule.yaml
index d422c3d56e..32a3f6af71 100644
--- a/unittest/force-styles/tests/fix-timestep-rigid_nve_molecule.yaml
+++ b/unittest/force-styles/tests/fix-timestep-rigid_nve_molecule.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 22:36:57 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:57 2021
 epsilon: 5e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-rigid_nve_single.yaml b/unittest/force-styles/tests/fix-timestep-rigid_nve_single.yaml
index d72a0ff3b7..85aa11e3e0 100644
--- a/unittest/force-styles/tests/fix-timestep-rigid_nve_single.yaml
+++ b/unittest/force-styles/tests/fix-timestep-rigid_nve_single.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 22:36:58 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:57 2021
 epsilon: 5e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-rigid_nve_small.yaml b/unittest/force-styles/tests/fix-timestep-rigid_nve_small.yaml
index 74121559aa..87655f456b 100644
--- a/unittest/force-styles/tests/fix-timestep-rigid_nve_small.yaml
+++ b/unittest/force-styles/tests/fix-timestep-rigid_nve_small.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 22:36:58 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:57 2021
 epsilon: 5e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-rigid_nvt.yaml b/unittest/force-styles/tests/fix-timestep-rigid_nvt.yaml
index 8a3a1d9c31..be224eb6ad 100644
--- a/unittest/force-styles/tests/fix-timestep-rigid_nvt.yaml
+++ b/unittest/force-styles/tests/fix-timestep-rigid_nvt.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 22:36:59 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:57 2021
 epsilon: 5e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-rigid_nvt_small.yaml b/unittest/force-styles/tests/fix-timestep-rigid_nvt_small.yaml
index 654b85416a..b0e0040070 100644
--- a/unittest/force-styles/tests/fix-timestep-rigid_nvt_small.yaml
+++ b/unittest/force-styles/tests/fix-timestep-rigid_nvt_small.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 22:36:59 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:57 2021
 epsilon: 5e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-rigid_single.yaml b/unittest/force-styles/tests/fix-timestep-rigid_single.yaml
index e419416c7e..61957af75d 100644
--- a/unittest/force-styles/tests/fix-timestep-rigid_single.yaml
+++ b/unittest/force-styles/tests/fix-timestep-rigid_single.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 22:37:00 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:57 2021
 epsilon: 5e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-rigid_small.yaml b/unittest/force-styles/tests/fix-timestep-rigid_small.yaml
index 2c5fa3a2c0..837363d059 100644
--- a/unittest/force-styles/tests/fix-timestep-rigid_small.yaml
+++ b/unittest/force-styles/tests/fix-timestep-rigid_small.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 22:37:00 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:57 2021
 epsilon: 5e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-setforce_const.yaml b/unittest/force-styles/tests/fix-timestep-setforce_const.yaml
index 4ff222aff6..05ea1b2adb 100644
--- a/unittest/force-styles/tests/fix-timestep-setforce_const.yaml
+++ b/unittest/force-styles/tests/fix-timestep-setforce_const.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:42 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:57 2021
 epsilon: 2e-11
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-setforce_region.yaml b/unittest/force-styles/tests/fix-timestep-setforce_region.yaml
index bf1d08df34..50eafa8f6a 100644
--- a/unittest/force-styles/tests/fix-timestep-setforce_region.yaml
+++ b/unittest/force-styles/tests/fix-timestep-setforce_region.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:42 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:57 2021
 epsilon: 5e-12
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-setforce_variable.yaml b/unittest/force-styles/tests/fix-timestep-setforce_variable.yaml
index 960368a081..00a1b270f9 100644
--- a/unittest/force-styles/tests/fix-timestep-setforce_variable.yaml
+++ b/unittest/force-styles/tests/fix-timestep-setforce_variable.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:42 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:58 2021
 epsilon: 1e-11
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-shake_angle.yaml b/unittest/force-styles/tests/fix-timestep-shake_angle.yaml
index 1cc3dfe429..3317f7a187 100644
--- a/unittest/force-styles/tests/fix-timestep-shake_angle.yaml
+++ b/unittest/force-styles/tests/fix-timestep-shake_angle.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:42 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:58 2021
 epsilon: 3e-10
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-shake_bond.yaml b/unittest/force-styles/tests/fix-timestep-shake_bond.yaml
index afbba6c6d7..41b3e8c1f9 100644
--- a/unittest/force-styles/tests/fix-timestep-shake_bond.yaml
+++ b/unittest/force-styles/tests/fix-timestep-shake_bond.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:42 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:58 2021
 epsilon: 3.5e-11
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-smd_couple.yaml b/unittest/force-styles/tests/fix-timestep-smd_couple.yaml
index 3b2858ba00..7207392b84 100644
--- a/unittest/force-styles/tests/fix-timestep-smd_couple.yaml
+++ b/unittest/force-styles/tests/fix-timestep-smd_couple.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:42 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:58 2021
 epsilon: 2e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-smd_tether.yaml b/unittest/force-styles/tests/fix-timestep-smd_tether.yaml
index f25b7b0334..c6627219d7 100644
--- a/unittest/force-styles/tests/fix-timestep-smd_tether.yaml
+++ b/unittest/force-styles/tests/fix-timestep-smd_tether.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:42 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:58 2021
 epsilon: 2e-14
 prerequisites: ! |
   atom full
@@ -12,7 +12,7 @@ post_commands: ! |
 input_file: in.fourmol
 natoms: 29
 global_vector: ! |-
-  7 3.468936708094085 -3.4952703851457807 -0.8657730938070575 5.0 1.1439828473945521 1.1439828473945521 0.0
+  7 3.468936708094085 -3.4952703851457807 -0.8657730938070575 5 1.1439828473945521 1.1439828473945521 0
 run_pos: ! |2
     1 -2.7043651355831022e-01  2.4911967678686477e+00 -1.6696328159792090e-01
     2  3.1005937993458582e-01  2.9612162404086972e+00 -8.5466839405216255e-01
diff --git a/unittest/force-styles/tests/fix-timestep-spring_chunk.yaml b/unittest/force-styles/tests/fix-timestep-spring_chunk.yaml
index 66a9ff9449..266d88dc85 100644
--- a/unittest/force-styles/tests/fix-timestep-spring_chunk.yaml
+++ b/unittest/force-styles/tests/fix-timestep-spring_chunk.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:42 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:58 2021
 epsilon: 1e-11
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-spring_couple.yaml b/unittest/force-styles/tests/fix-timestep-spring_couple.yaml
index 66588fefaf..496f903c1a 100644
--- a/unittest/force-styles/tests/fix-timestep-spring_couple.yaml
+++ b/unittest/force-styles/tests/fix-timestep-spring_couple.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:43 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:58 2021
 epsilon: 2e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-spring_rg.yaml b/unittest/force-styles/tests/fix-timestep-spring_rg.yaml
index fbd7e9d879..bcb672321e 100644
--- a/unittest/force-styles/tests/fix-timestep-spring_rg.yaml
+++ b/unittest/force-styles/tests/fix-timestep-spring_rg.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:43 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:58 2021
 epsilon: 2e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-spring_self.yaml b/unittest/force-styles/tests/fix-timestep-spring_self.yaml
index 96755572bf..cf303b8757 100644
--- a/unittest/force-styles/tests/fix-timestep-spring_self.yaml
+++ b/unittest/force-styles/tests/fix-timestep-spring_self.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:43 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:58 2021
 epsilon: 5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-spring_tether.yaml b/unittest/force-styles/tests/fix-timestep-spring_tether.yaml
index bdb2cad1d4..d7172d3811 100644
--- a/unittest/force-styles/tests/fix-timestep-spring_tether.yaml
+++ b/unittest/force-styles/tests/fix-timestep-spring_tether.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:43 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:59 2021
 epsilon: 2e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-temp_berendsen.yaml b/unittest/force-styles/tests/fix-timestep-temp_berendsen.yaml
index 7975b61a13..8b2d946782 100644
--- a/unittest/force-styles/tests/fix-timestep-temp_berendsen.yaml
+++ b/unittest/force-styles/tests/fix-timestep-temp_berendsen.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:43 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:59 2021
 epsilon: 2e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-temp_csld.yaml b/unittest/force-styles/tests/fix-timestep-temp_csld.yaml
index ef6535888d..a25a54e733 100644
--- a/unittest/force-styles/tests/fix-timestep-temp_csld.yaml
+++ b/unittest/force-styles/tests/fix-timestep-temp_csld.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:43 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:59 2021
 epsilon: 2e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-temp_csvr.yaml b/unittest/force-styles/tests/fix-timestep-temp_csvr.yaml
index 8716de39de..c66a1f2f59 100644
--- a/unittest/force-styles/tests/fix-timestep-temp_csvr.yaml
+++ b/unittest/force-styles/tests/fix-timestep-temp_csvr.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:43 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:59 2021
 epsilon: 3e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-temp_rescale.yaml b/unittest/force-styles/tests/fix-timestep-temp_rescale.yaml
index 6c53252d14..9cb1a096e5 100644
--- a/unittest/force-styles/tests/fix-timestep-temp_rescale.yaml
+++ b/unittest/force-styles/tests/fix-timestep-temp_rescale.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:43 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:59 2021
 epsilon: 2e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/fix-timestep-wall_harmonic_const.yaml b/unittest/force-styles/tests/fix-timestep-wall_harmonic_const.yaml
index e1de14d018..779d1b30c3 100644
--- a/unittest/force-styles/tests/fix-timestep-wall_harmonic_const.yaml
+++ b/unittest/force-styles/tests/fix-timestep-wall_harmonic_const.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:43 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:59 2021
 epsilon: 3e-14
 prerequisites: ! |
   atom full
@@ -17,7 +17,7 @@ run_stress: ! |2-
    0.0000000000000000e+00  7.2422093200265749e+02  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
 global_scalar: 42.6997744353244
 global_vector: ! |-
-  2 0.0 161.92409617466126
+  2 0 161.92409617466126
 run_pos: ! |2
     1 -2.7051715090682593e-01  2.4891718422041942e+00 -1.6687343912524535e-01
     2  3.1037661579862175e-01  2.9347166386691113e+00 -8.5496435221221156e-01
diff --git a/unittest/force-styles/tests/fix-timestep-wall_lj1043_const.yaml b/unittest/force-styles/tests/fix-timestep-wall_lj1043_const.yaml
index e8be8b41a2..1bf3d793fb 100644
--- a/unittest/force-styles/tests/fix-timestep-wall_lj1043_const.yaml
+++ b/unittest/force-styles/tests/fix-timestep-wall_lj1043_const.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:43 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:59 2021
 epsilon: 5e-14
 prerequisites: ! |
   atom full
@@ -17,7 +17,7 @@ run_stress: ! |2-
    0.0000000000000000e+00 -2.6193298572154652e+02  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
 global_scalar: -21.0862098649006
 global_vector: ! |-
-  2 0.0 -57.92496787419014
+  2 0 -57.92496787419014
 run_pos: ! |2
     1 -2.7044985531646820e-01  2.4925110873587433e+00 -1.6698786670029320e-01
     2  3.0995988119031520e-01  2.9684930337266713e+00 -8.5459207531887627e-01
diff --git a/unittest/force-styles/tests/fix-timestep-wall_lj126_const.yaml b/unittest/force-styles/tests/fix-timestep-wall_lj126_const.yaml
index e65b582c09..9db35c4e80 100644
--- a/unittest/force-styles/tests/fix-timestep-wall_lj126_const.yaml
+++ b/unittest/force-styles/tests/fix-timestep-wall_lj126_const.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:43 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:59 2021
 epsilon: 2e-14
 prerequisites: ! |
   atom full
@@ -17,7 +17,7 @@ run_stress: ! |2-
    0.0000000000000000e+00 -3.4585143439781433e+01  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
 global_scalar: -2.5475438051924
 global_vector: ! |-
-  2 0.0 -7.685735804480931
+  2 0 -7.685735804480931
 run_pos: ! |2
     1 -2.7045416679061030e-01  2.4913627730949424e+00 -1.6696242213969814e-01
     2  3.1002806235873631e-01  2.9622866518897246e+00 -8.5465272505609957e-01
diff --git a/unittest/force-styles/tests/fix-timestep-wall_lj93_const.yaml b/unittest/force-styles/tests/fix-timestep-wall_lj93_const.yaml
index d1c27927a2..451ce34c0b 100644
--- a/unittest/force-styles/tests/fix-timestep-wall_lj93_const.yaml
+++ b/unittest/force-styles/tests/fix-timestep-wall_lj93_const.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:43 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:59 2021
 epsilon: 2e-14
 prerequisites: ! |
   atom full
@@ -17,7 +17,7 @@ run_stress: ! |2-
    0.0000000000000000e+00 -5.0602303343219951e+01  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
 global_scalar: -4.10898799728224
 global_vector: ! |-
-  2 0.0 -11.164431050504302
+  2 0 -11.164431050504302
 run_pos: ! |2
     1 -2.7045470054680359e-01  2.4914748797509958e+00 -1.6696421170224640e-01
     2  3.1002519717316468e-01  2.9626113274873114e+00 -8.5465020014164161e-01
diff --git a/unittest/force-styles/tests/fix-timestep-wall_morse_const.yaml b/unittest/force-styles/tests/fix-timestep-wall_morse_const.yaml
index 2b935dbf14..60261f9bfc 100644
--- a/unittest/force-styles/tests/fix-timestep-wall_morse_const.yaml
+++ b/unittest/force-styles/tests/fix-timestep-wall_morse_const.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:43 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:10:00 2021
 epsilon: 4e-14
 prerequisites: ! |
   atom full
@@ -17,7 +17,7 @@ run_stress: ! |2-
    0.0000000000000000e+00 -1.6447328969000660e+03  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
 global_scalar: -715.415406257395
 global_vector: ! |-
-  2 0.0 -362.76807567062644
+  2 0 -362.76807567062644
 run_pos: ! |2
     1 -2.7045893790409276e-01  2.5008322800634093e+00 -1.6714018607090517e-01
     2  3.0963184116147618e-01  3.0014595399936281e+00 -8.5430140686816214e-01
diff --git a/unittest/force-styles/tests/harmonic_dihedral.txt b/unittest/force-styles/tests/harmonic_dihedral.txt
new file mode 100644
index 0000000000..3f99f1663c
--- /dev/null
+++ b/unittest/force-styles/tests/harmonic_dihedral.txt
@@ -0,0 +1,3621 @@
+# UNITS: real   Dihedral table
+
+HARMONIC_1
+N 720 RADIANS
+
+0 0.0 150.0 -0.0
+1 0.008726646259971648 149.98857713672933 2.6178609655925102
+2 0.017453292519943295 149.95431202643218 5.234924505375115
+3 0.02617993877991494 149.89721510659302 7.850393436441557
+4 0.03490658503988659 149.81730376948678 10.463471061618776
+5 0.04363323129985824 149.71460235688093 13.073361412148756
+6 0.05235987755982988 149.58914215262052 15.679269490147995
+7 0.061086523819801536 149.44096137309916 18.280401510772094
+8 0.06981317007977318 149.27010515561776 20.875965144009786
+9 0.07853981633974483 149.07662554463536 23.46516975603466
+10 0.08726646259971647 148.86058147591564 26.047226650039544
+11 0.09599310885968812 148.62203875857477 28.62134930648175
+12 0.10471975511965977 148.36107005503544 31.186753622663918
+13 0.11344640137963141 148.07775485889266 33.74265815157973
+14 0.12217304763960307 147.77217947069977 36.288284339950145
+15 0.1308996938995747 147.44443697168012 38.82285676537811
+16 0.13962634015954636 147.0946271953739 41.34560337254987
+17 0.148352986419518 146.72285669722766 43.85575570841053
+18 0.15707963267948966 146.32923872213652 46.35254915624214
+19 0.16580627893946132 145.91389316994875 48.83522316857347
+20 0.17453292519943295 145.47694655894313 51.3030214988503
+21 0.1832595714594046 145.01853198729015 53.755192431795045
+22 0.19198621771937624 144.53878909250906 56.19098901238682
+23 0.20071286397934787 144.03786400893304 58.60966927339109
+24 0.20943951023931953 143.51590932319507 61.01049646137005
+25 0.2181661564992912 142.97308402774874 63.392739261104914
+26 0.22689280275926282 142.40955347243755 65.75567201836158
+27 0.23561944901923448 141.82548931412762 68.09857496093201
+28 0.24434609527920614 141.2210694644195 70.42073441788365
+29 0.2530727415391778 140.5964780354547 72.7214430369506
+30 0.2617993877991494 139.95190528383287 75.0
+31 0.27052603405912107 139.2875475526584 77.25571123650813
+32 0.2792526803190927 138.60360721173197 79.48788963498072
+33 0.28797932657906433 137.9002925959068 81.69585525225406
+34 0.296705972839036 137.17781794162812 83.87893552061203
+35 0.30543261909900765 136.4364033216744 86.03646545265696
+36 0.3141592653589793 135.67627457812105 88.16778784387098
+37 0.32288591161895097 134.89766325354694 90.27225347280722
+38 0.33161255787892263 134.10080652050416 92.34922129884876
+39 0.3403392041388943 133.28594710927283 94.3980586574756
+40 0.3490658503988659 132.45333323392336 96.41814145298089
+41 0.35779249665883756 131.6032185167079 98.40885434857609
+42 0.3665191429188092 130.73586191080454 100.36959095382873
+43 0.3752457891787809 129.85152762143775 102.29975400937477
+44 0.3839724354387525 128.95048502539885 104.19875556884958
+45 0.39269908169872414 128.03300858899107 106.06601717798215
+46 0.40142572795869574 127.09937778442483 107.90097005079764
+47 0.41015237421866746 126.14987700468738 109.70305524287555
+48 0.41887902047863906 125.18479547691435 111.47172382160912
+49 0.42760566673861067 124.20442717428804 113.20643703341575
+50 0.4363323129985824 123.20907072649044 114.90666646784672
+51 0.445058959258554 122.19902932873782 116.57189421854562
+52 0.45378560551852565 121.17461064942438 118.2016130410083
+53 0.4625122517784973 120.13612673640364 119.79532650709392
+54 0.47123889803846897 119.0838939219355 121.35254915624212
+55 0.4799655442984406 118.01823272632845 122.87280664334878
+56 0.4886921905584123 116.93946776030603 124.35563588325626
+57 0.4974188368183839 115.84792762612705 125.80058519181361
+58 0.5061454830783556 114.74394481749034 127.2072144234639
+59 0.5148721293383272 113.62785561825407 128.57509510531682
+60 0.5235987755982988 112.50000000000001 129.90381056766577
+61 0.5323254218582705 111.36072151847529 131.19295607090933
+62 0.5410520681182421 110.21036720894179 132.44213892883906
+63 0.5497787143782138 109.049287480466 133.6509786282552
+64 0.5585053606381855 107.87783600918081 134.81910694487505
+65 0.5672320068981571 106.69636963055244 135.94616805549754
+66 0.5759586531581287 105.50524823068503 137.03181864639012
+67 0.5846852994181004 104.30483463669552 138.07572801786608
+68 0.593411945678072 103.09549450619338 139.07757818501813
+69 0.6021385919380438 101.8775962158975 140.0370639745803
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diff --git a/unittest/force-styles/tests/improper-class2.yaml b/unittest/force-styles/tests/improper-class2.yaml
new file mode 100644
index 0000000000..2ee0feaa6b
--- /dev/null
+++ b/unittest/force-styles/tests/improper-class2.yaml
@@ -0,0 +1,84 @@
+---
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:36 2021
+epsilon: 2.5e-13
+prerequisites: ! |
+  atom full
+  improper class2
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+improper_style: class2
+improper_coeff: ! |
+  1  75.0 169
+  2  45.0  10
+  *  aa 75 42 31 125.4 130.01 115.06
+extract: ! ""
+natoms: 29
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diff --git a/unittest/force-styles/tests/improper-cossq.yaml b/unittest/force-styles/tests/improper-cossq.yaml
new file mode 100644
index 0000000000..facb268a94
--- /dev/null
+++ b/unittest/force-styles/tests/improper-cossq.yaml
@@ -0,0 +1,83 @@
+---
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:36 2021
+epsilon: 2.5e-13
+prerequisites: ! |
+  atom full
+  improper cossq
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+improper_style: cossq
+improper_coeff: ! |
+  1  75.0 120.2
+  2  45.0  59.5
+extract: ! ""
+natoms: 29
+init_energy: 47.9012064519622
+init_stress: ! |-
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+init_forces: ! |2
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diff --git a/unittest/force-styles/tests/improper-cvff.yaml b/unittest/force-styles/tests/improper-cvff.yaml
new file mode 100644
index 0000000000..8047efa9f4
--- /dev/null
+++ b/unittest/force-styles/tests/improper-cvff.yaml
@@ -0,0 +1,83 @@
+---
+lammps_version: 10 Feb 2021
+date_generated: Wed Feb 24 19:35:14 202
+epsilon: 1e-11
+prerequisites: ! |
+  atom full
+  improper cvff
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+improper_style: cvff
+improper_coeff: ! |
+  1  75.0 -1 5
+  2  45.0 +1 2
+extract: ! ""
+natoms: 29
+init_energy: 89.3326668855358
+init_stress: ! |2-
+   6.3735186906797781e-01  5.1961496386521944e-01 -1.1569668329364793e+00  6.0239243426043387e-01 -3.1000536955332481e-01 -5.5270895482870697e-01
+init_forces: ! |2
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diff --git a/unittest/force-styles/tests/improper-distance.yaml b/unittest/force-styles/tests/improper-distance.yaml
new file mode 100644
index 0000000000..7401dc3f42
--- /dev/null
+++ b/unittest/force-styles/tests/improper-distance.yaml
@@ -0,0 +1,83 @@
+---
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:36 2021
+epsilon: 2.5e-13
+prerequisites: ! |
+  atom full
+  improper distance
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+improper_style: distance
+improper_coeff: ! |
+  1  75.0 120.2
+  2  45.0  59.5
+extract: ! ""
+natoms: 29
+init_energy: 0.0747454910197192
+init_stress: ! |-
+  -7.1626258371141380e-02 -6.6864359523888722e-02 -1.1321733383756704e-02 -6.9200372914993966e-02  2.8440344655334970e-02  2.7462143864170636e-02
+init_forces: ! |2
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diff --git a/unittest/force-styles/tests/improper-distharm.yaml b/unittest/force-styles/tests/improper-distharm.yaml
new file mode 100644
index 0000000000..6d2bedcb9e
--- /dev/null
+++ b/unittest/force-styles/tests/improper-distharm.yaml
@@ -0,0 +1,83 @@
+---
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:36 2021
+epsilon: 2.5e-13
+prerequisites: ! |
+  atom full
+  improper distharm
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+improper_style: distharm
+improper_coeff: ! |
+  1  75.0 5.5
+  2  45.0 6.2
+extract: ! ""
+natoms: 29
+init_energy: 3973.60160543212
+init_stress: ! |2-
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diff --git a/unittest/force-styles/tests/improper-fourier.yaml b/unittest/force-styles/tests/improper-fourier.yaml
new file mode 100644
index 0000000000..4c3fa1ff7e
--- /dev/null
+++ b/unittest/force-styles/tests/improper-fourier.yaml
@@ -0,0 +1,83 @@
+---
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:36 2021
+epsilon: 2.5e-13
+prerequisites: ! |
+  atom full
+  improper fourier
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+improper_style: fourier
+improper_coeff: ! |
+  1  75.0 0.9 0.2 0.3 1
+  2  45.0 0.5 0.1 0.8 0
+extract: ! ""
+natoms: 29
+init_energy: 376.79153906023
+init_stress: ! |2-
+   1.0624187547924073e+00  1.0206113657070901e+00 -2.0830301204995032e+00  1.0486115899411781e+00 -8.1208166417311556e-01 -8.4664058797741759e-01
+init_forces: ! |2
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+run_energy: 376.767592296021
+run_stress: ! |2-
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diff --git a/unittest/force-styles/tests/improper-harmonic.yaml b/unittest/force-styles/tests/improper-harmonic.yaml
new file mode 100644
index 0000000000..bd5c1bb534
--- /dev/null
+++ b/unittest/force-styles/tests/improper-harmonic.yaml
@@ -0,0 +1,83 @@
+---
+lammps_version: 10 Feb 2021
+date_generated: Wed Feb 24 19:35:15 202
+epsilon: 1e-11
+prerequisites: ! |
+  atom full
+  improper harmonic
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+improper_style: harmonic
+improper_coeff: ! |
+  1  75.0 120.2
+  2  45.0  59.5
+extract: ! ""
+natoms: 29
+init_energy: 369.340964796184
+init_stress: ! |2-
+   4.2200353970159981e+00  3.7101799973801128e+00 -7.9302153943075808e+00  4.0937388495186724e+00 -1.9761982391039652e+00 -3.2729597741471910e+00
+init_forces: ! |2
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+run_energy: 367.815769347681
+run_stress: ! |2-
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diff --git a/unittest/force-styles/tests/improper-hybrid.yaml b/unittest/force-styles/tests/improper-hybrid.yaml
new file mode 100644
index 0000000000..e86dcc329c
--- /dev/null
+++ b/unittest/force-styles/tests/improper-hybrid.yaml
@@ -0,0 +1,84 @@
+---
+lammps_version: 10 Feb 2021
+date_generated: Wed Feb 24 20:50:39 202
+epsilon: 2e-12
+prerequisites: ! |
+  atom full
+  improper harmonic
+  improper umbrella
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+improper_style: hybrid harmonic umbrella
+improper_coeff: ! |
+  1 umbrella  75.0 120.2
+  2 harmonic  45.0  59.5
+extract: ! ""
+natoms: 29
+init_energy: 154.104984286114
+init_stress: ! |2-
+   3.5812398303195279e+00  2.9556506659556878e+00 -6.5368904962744523e+00  3.3989946629488741e+00 -1.7306448874103899e+00 -3.0544949874314882e+00
+init_forces: ! |2
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+run_stress: ! |2-
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+...
diff --git a/unittest/force-styles/tests/improper-inversion_harmonic.yaml b/unittest/force-styles/tests/improper-inversion_harmonic.yaml
new file mode 100644
index 0000000000..e1fc0499a8
--- /dev/null
+++ b/unittest/force-styles/tests/improper-inversion_harmonic.yaml
@@ -0,0 +1,83 @@
+---
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:37 2021
+epsilon: 2.5e-13
+prerequisites: ! |
+  atom full
+  improper inversion/harmonic
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+improper_style: inversion/harmonic
+improper_coeff: ! |
+  1  75.0 0.1
+  2  45.0 1.0
+extract: ! ""
+natoms: 29
+init_energy: 0.352301150271594
+init_stress: ! |-
+  -2.0258575599327061e-01 -1.7811780014253070e-01  3.8070355613579143e-01 -5.5279767824605708e-01  2.6080018124128801e-01  2.2225526588362821e-01
+init_forces: ! |2
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diff --git a/unittest/force-styles/tests/improper-ring.yaml b/unittest/force-styles/tests/improper-ring.yaml
new file mode 100644
index 0000000000..355a2ff170
--- /dev/null
+++ b/unittest/force-styles/tests/improper-ring.yaml
@@ -0,0 +1,83 @@
+---
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:37 2021
+epsilon: 2.5e-13
+prerequisites: ! |
+  atom full
+  improper ring
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+improper_style: ring
+improper_coeff: ! |
+  1  75.0 120.2
+  2  45.0  59.5
+extract: ! ""
+natoms: 29
+init_energy: 31535.2377170405
+init_stress: ! |-
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diff --git a/unittest/force-styles/tests/improper-sqdistharm.yaml b/unittest/force-styles/tests/improper-sqdistharm.yaml
new file mode 100644
index 0000000000..e16dbde61d
--- /dev/null
+++ b/unittest/force-styles/tests/improper-sqdistharm.yaml
@@ -0,0 +1,83 @@
+---
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:37 2021
+epsilon: 2.5e-13
+prerequisites: ! |
+  atom full
+  improper sqdistharm
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+improper_style: sqdistharm
+improper_coeff: ! |
+  1  75.0 5.5
+  2  45.0 6.2
+extract: ! ""
+natoms: 29
+init_energy: 3997.62616072489
+init_stress: ! |2-
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diff --git a/unittest/force-styles/tests/improper-umbrella.yaml b/unittest/force-styles/tests/improper-umbrella.yaml
new file mode 100644
index 0000000000..f049680409
--- /dev/null
+++ b/unittest/force-styles/tests/improper-umbrella.yaml
@@ -0,0 +1,83 @@
+---
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:37 2021
+epsilon: 2.5e-13
+prerequisites: ! |
+  atom full
+  improper umbrella
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+improper_style: umbrella
+improper_coeff: ! |
+  1  75.0 120.2
+  2  45.0  59.5
+extract: ! ""
+natoms: 29
+init_energy: 120.517350302608
+init_stress: ! |2-
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+   21  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   22  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   23  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   24  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   25  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   26  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   27  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   28  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+...
diff --git a/unittest/force-styles/tests/improper-zero.yaml b/unittest/force-styles/tests/improper-zero.yaml
new file mode 100644
index 0000000000..e082e11908
--- /dev/null
+++ b/unittest/force-styles/tests/improper-zero.yaml
@@ -0,0 +1,83 @@
+---
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:37 2021
+epsilon: 2.5e-13
+prerequisites: ! |
+  atom full
+  improper zero
+pre_commands: ! ""
+post_commands: ! ""
+input_file: in.fourmol
+improper_style: zero
+improper_coeff: ! |
+  1
+  2
+extract: ! ""
+natoms: 29
+init_energy: 0
+init_stress: ! |2-
+   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+init_forces: ! |2
+    1  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    2  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    3  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    4  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    5  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    6  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    7  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    8  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    9  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   10  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   11  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   12  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   13  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   14  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   15  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   16  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   17  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   18  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   19  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   21  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   22  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   23  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   24  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   25  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   26  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   27  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   28  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+run_energy: 0
+run_stress: ! |2-
+   0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+run_forces: ! |2
+    1  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    2  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    3  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    4  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    5  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    6  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    7  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    8  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+    9  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   10  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   11  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   12  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   13  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   14  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   15  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   16  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   17  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   18  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   19  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   20  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   21  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   22  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   23  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   24  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   25  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   26  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   27  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   28  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+   29  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
+...
diff --git a/unittest/force-styles/tests/in.fourmol b/unittest/force-styles/tests/in.fourmol
index 37c1d92a0a..df936da78e 100644
--- a/unittest/force-styles/tests/in.fourmol
+++ b/unittest/force-styles/tests/in.fourmol
@@ -28,6 +28,3 @@ dihedral_style   ${dihedral_style}
 improper_style   ${improper_style}
 
 read_data        ${data_file}
-dihedral_coeff   *
-improper_coeff   *
-
diff --git a/unittest/force-styles/tests/kspace-ewald.yaml b/unittest/force-styles/tests/kspace-ewald.yaml
index b0c9e46000..f03b236aac 100644
--- a/unittest/force-styles/tests/kspace-ewald.yaml
+++ b/unittest/force-styles/tests/kspace-ewald.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:35 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:25 2021
 epsilon: 7.5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/kspace-ewald_disp.yaml b/unittest/force-styles/tests/kspace-ewald_disp.yaml
index 0bf3fb8280..e20bdc149a 100644
--- a/unittest/force-styles/tests/kspace-ewald_disp.yaml
+++ b/unittest/force-styles/tests/kspace-ewald_disp.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:35 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:25 2021
 epsilon: 5e-12
 prerequisites: ! |
   atom full
@@ -61,33 +61,33 @@ run_coul: 0
 run_stress: ! |2-
    0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
 run_forces: ! |2
-    1 -1.5321369646512287e-01  3.1811336640254428e-02 -7.5291966466499854e-02
-    2  4.1718499667107591e-02 -6.0993280056077008e-02  7.1251624481841025e-02
-    3 -9.5279894353951251e-03 -1.4941462712424192e-03 -2.3308420217005594e-03
-    4  5.2578632823907109e-02  7.1842522102449641e-03  8.4623035788519083e-03
-    5  5.1098021938378535e-02  9.7285355839204727e-03  1.0253349643675837e-02
-    6  1.1944881653432865e-01  7.6133381161564387e-02  8.1359427537698162e-02
-    7 -6.3591857746436040e-02 -8.6414432169993630e-02 -7.9109433076114163e-02
-    8 -3.7433525775956008e-03 -1.0990369365284677e-01 -1.1224509664376907e-01
-    9  3.4723473525535330e-03  5.8483564454419018e-02  7.3945790434835998e-02
+    1 -1.5321369646512289e-01  3.1811336640254428e-02 -7.5291966466499868e-02
+    2  4.1718499667107597e-02 -6.0993280056077008e-02  7.1251624481841025e-02
+    3 -9.5279894353951268e-03 -1.4941462712424198e-03 -2.3308420217005594e-03
+    4  5.2578632823907102e-02  7.1842522102449641e-03  8.4623035788519083e-03
+    5  5.1098021938378528e-02  9.7285355839204779e-03  1.0253349643675840e-02
+    6  1.1944881653432862e-01  7.6133381161564415e-02  8.1359427537698162e-02
+    7 -6.3591857746436053e-02 -8.6414432169993630e-02 -7.9109433076114136e-02
+    8 -3.7433525775956017e-03 -1.0990369365284679e-01 -1.1224509664376904e-01
+    9  3.4723473525535304e-03  5.8483564454419046e-02  7.3945790434835998e-02
    10 -1.9931615263391753e-02  2.3230336652331492e-02  2.2930261922462034e-02
-   11 -2.7043515997570565e-02  3.3096788353233382e-02  2.7833272909244686e-02
-   12  1.4733114619496521e-01 -7.4907012571817977e-02 -9.9310508068793157e-02
-   13 -6.0568451603864093e-02  2.6904500638990563e-02  3.7502952815534972e-02
-   14 -4.7602620526011358e-02  2.4118387991499554e-02  2.8503007637066029e-02
+   11 -2.7043515997570568e-02  3.3096788353233382e-02  2.7833272909244679e-02
+   12  1.4733114619496521e-01 -7.4907012571817991e-02 -9.9310508068793130e-02
+   13 -6.0568451603864079e-02  2.6904500638990563e-02  3.7502952815534972e-02
+   14 -4.7602620526011344e-02  2.4118387991499554e-02  2.8503007637066029e-02
    15 -4.5640946475327245e-02  1.1215448404197493e-02  3.2219246480274404e-02
-   16 -2.0008038374075984e-01  1.6245819219836355e-01  1.8812371878208675e-01
-   17  1.3640979614708312e-01 -1.4877360903977560e-01 -1.3970849833566271e-01
+   16 -2.0008038374075982e-01  1.6245819219836355e-01  1.8812371878208675e-01
+   17  1.3640979614708318e-01 -1.4877360903977557e-01 -1.3970849833566271e-01
    18  3.1313062271288683e-01  3.0970376465951444e-01 -2.9690888050690195e-01
-   19 -1.2278633817042253e-01 -1.5053154281354220e-01  1.1083205911757414e-01
-   20 -1.7800087923017122e-01 -1.7031941581576107e-01  1.4510467117661957e-01
+   19 -1.2278633817042250e-01 -1.5053154281354220e-01  1.1083205911757414e-01
+   20 -1.7800087923017119e-01 -1.7031941581576107e-01  1.4510467117661957e-01
    21  3.5089545735563610e-01 -9.5838434134800643e-02 -2.8233685525513896e-01
-   22 -1.9415564585497339e-01  7.5645499568197841e-02  9.1631181795561512e-02
-   23 -1.4017971783984279e-01  3.7892211453094168e-02  1.1299558998235543e-01
-   24  1.7884203136981469e-01  3.1247703983741304e-01  1.4068927063619113e-01
-   25 -2.7624350380010359e-02 -1.2477864845951722e-01 -2.6147141449362275e-02
-   26 -1.3999328961714030e-01 -1.7823800630539485e-01 -8.7261723908124589e-02
-   27 -3.3286289860045476e-01  1.7647878511351975e-01 -1.8733303262234685e-01
-   28  2.1399771535404677e-01 -1.1748172155357729e-01  1.2097428314785649e-01
-   29  1.5762446207378214e-01 -5.6888082076411807e-02  8.3371966274683518e-02
+   22 -1.9415564585497344e-01  7.5645499568197813e-02  9.1631181795561525e-02
+   23 -1.4017971783984279e-01  3.7892211453094155e-02  1.1299558998235543e-01
+   24  1.7884203136981472e-01  3.1247703983741310e-01  1.4068927063619110e-01
+   25 -2.7624350380010373e-02 -1.2477864845951719e-01 -2.6147141449362272e-02
+   26 -1.3999328961714033e-01 -1.7823800630539485e-01 -8.7261723908124589e-02
+   27 -3.3286289860045476e-01  1.7647878511351969e-01 -1.8733303262234691e-01
+   28  2.1399771535404671e-01 -1.1748172155357726e-01  1.2097428314785651e-01
+   29  1.5762446207378211e-01 -5.6888082076411807e-02  8.3371966274683545e-02
 ...
diff --git a/unittest/force-styles/tests/kspace-ewald_nozforce.yaml b/unittest/force-styles/tests/kspace-ewald_nozforce.yaml
index d18f965aba..f6c3060d3d 100644
--- a/unittest/force-styles/tests/kspace-ewald_nozforce.yaml
+++ b/unittest/force-styles/tests/kspace-ewald_nozforce.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:35 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:25 2021
 epsilon: 7.5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/kspace-ewald_slab.yaml b/unittest/force-styles/tests/kspace-ewald_slab.yaml
index 6b133a663c..0df035667a 100644
--- a/unittest/force-styles/tests/kspace-ewald_slab.yaml
+++ b/unittest/force-styles/tests/kspace-ewald_slab.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:35 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:25 2021
 epsilon: 7.5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/kspace-ewald_tri.yaml b/unittest/force-styles/tests/kspace-ewald_tri.yaml
index 4141dd0cd1..dddfe7018a 100644
--- a/unittest/force-styles/tests/kspace-ewald_tri.yaml
+++ b/unittest/force-styles/tests/kspace-ewald_tri.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:35 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:25 2021
 epsilon: 7.5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/kspace-msm.yaml b/unittest/force-styles/tests/kspace-msm.yaml
index ce503e0d01..f3cbb4604d 100644
--- a/unittest/force-styles/tests/kspace-msm.yaml
+++ b/unittest/force-styles/tests/kspace-msm.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:35 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:26 2021
 epsilon: 5e-11
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/kspace-msm_cg.yaml b/unittest/force-styles/tests/kspace-msm_cg.yaml
index 835b6dfe25..25892a4528 100644
--- a/unittest/force-styles/tests/kspace-msm_cg.yaml
+++ b/unittest/force-styles/tests/kspace-msm_cg.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:36 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:26 2021
 epsilon: 5e-11
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/kspace-msm_nopbc.yaml b/unittest/force-styles/tests/kspace-msm_nopbc.yaml
index 4d3080bcc9..ce5e3cd0e3 100644
--- a/unittest/force-styles/tests/kspace-msm_nopbc.yaml
+++ b/unittest/force-styles/tests/kspace-msm_nopbc.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Wed Sep 16 23:34:54 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:27 2021
 epsilon: 5e-11
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/kspace-pppm.yaml b/unittest/force-styles/tests/kspace-pppm.yaml
index 302f51280b..5282084567 100644
--- a/unittest/force-styles/tests/kspace-pppm.yaml
+++ b/unittest/force-styles/tests/kspace-pppm.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:36 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:29 2021
 epsilon: 7.5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/kspace-pppm_ad.yaml b/unittest/force-styles/tests/kspace-pppm_ad.yaml
index bdeacc50a9..5eb711c089 100644
--- a/unittest/force-styles/tests/kspace-pppm_ad.yaml
+++ b/unittest/force-styles/tests/kspace-pppm_ad.yaml
@@ -1,7 +1,8 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:36 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:29 2021
 epsilon: 7.5e-14
+skip_tests: gpu
 prerequisites: ! |
   atom full
   pair coul/long
diff --git a/unittest/force-styles/tests/kspace-pppm_cg.yaml b/unittest/force-styles/tests/kspace-pppm_cg.yaml
index fd892d044e..e6bb6c78f3 100644
--- a/unittest/force-styles/tests/kspace-pppm_cg.yaml
+++ b/unittest/force-styles/tests/kspace-pppm_cg.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:36 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:29 2021
 epsilon: 7.5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/kspace-pppm_cg_ad.yaml b/unittest/force-styles/tests/kspace-pppm_cg_ad.yaml
index a8c1b364e7..a8d9efc1fa 100644
--- a/unittest/force-styles/tests/kspace-pppm_cg_ad.yaml
+++ b/unittest/force-styles/tests/kspace-pppm_cg_ad.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:36 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:29 2021
 epsilon: 7.5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/kspace-pppm_cg_tiled.yaml b/unittest/force-styles/tests/kspace-pppm_cg_tiled.yaml
index 9477bcba77..270ee0418c 100644
--- a/unittest/force-styles/tests/kspace-pppm_cg_tiled.yaml
+++ b/unittest/force-styles/tests/kspace-pppm_cg_tiled.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:36 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:29 2021
 epsilon: 7.5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/kspace-pppm_disp.yaml b/unittest/force-styles/tests/kspace-pppm_disp.yaml
index 55243a9a68..e7693c8980 100644
--- a/unittest/force-styles/tests/kspace-pppm_disp.yaml
+++ b/unittest/force-styles/tests/kspace-pppm_disp.yaml
@@ -1,7 +1,8 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:37 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:30 2021
 epsilon: 2.5e-13
+skip_tests: intel
 prerequisites: ! |
   atom full
   pair lj/long/coul/long
diff --git a/unittest/force-styles/tests/kspace-pppm_disp_ad.yaml b/unittest/force-styles/tests/kspace-pppm_disp_ad.yaml
index 02f36588bc..11285b1a23 100644
--- a/unittest/force-styles/tests/kspace-pppm_disp_ad.yaml
+++ b/unittest/force-styles/tests/kspace-pppm_disp_ad.yaml
@@ -1,7 +1,8 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:37 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:31 2021
 epsilon: 2.5e-13
+skip_tests: intel
 prerequisites: ! |
   atom full
   pair lj/long/coul/long
diff --git a/unittest/force-styles/tests/kspace-pppm_disp_ad_only.yaml b/unittest/force-styles/tests/kspace-pppm_disp_ad_only.yaml
index 6c441a3df8..81380966d8 100644
--- a/unittest/force-styles/tests/kspace-pppm_disp_ad_only.yaml
+++ b/unittest/force-styles/tests/kspace-pppm_disp_ad_only.yaml
@@ -1,7 +1,8 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:38 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:31 2021
 epsilon: 2.5e-13
+skip_tests: intel
 prerequisites: ! |
   atom full
   pair lj/long/coul/long
diff --git a/unittest/force-styles/tests/kspace-pppm_disp_only.yaml b/unittest/force-styles/tests/kspace-pppm_disp_only.yaml
index bd7fe74594..3450805f27 100644
--- a/unittest/force-styles/tests/kspace-pppm_disp_only.yaml
+++ b/unittest/force-styles/tests/kspace-pppm_disp_only.yaml
@@ -1,7 +1,8 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:38 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:31 2021
 epsilon: 2.5e-13
+skip_tests: intel
 prerequisites: ! |
   atom full
   pair lj/long/coul/long
diff --git a/unittest/force-styles/tests/kspace-pppm_disp_tip4p.yaml b/unittest/force-styles/tests/kspace-pppm_disp_tip4p.yaml
index d713c813e9..047a623995 100644
--- a/unittest/force-styles/tests/kspace-pppm_disp_tip4p.yaml
+++ b/unittest/force-styles/tests/kspace-pppm_disp_tip4p.yaml
@@ -1,7 +1,8 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:38 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:32 2021
 epsilon: 2.5e-13
+skip_tests: intel
 prerequisites: ! |
   atom full
   pair lj/long/tip4p/long
diff --git a/unittest/force-styles/tests/kspace-pppm_nozforce.yaml b/unittest/force-styles/tests/kspace-pppm_nozforce.yaml
index 57bb160873..32bd592a3c 100644
--- a/unittest/force-styles/tests/kspace-pppm_nozforce.yaml
+++ b/unittest/force-styles/tests/kspace-pppm_nozforce.yaml
@@ -1,7 +1,8 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:38 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:32 2021
 epsilon: 7.5e-14
+skip_tests: gpu
 prerequisites: ! |
   atom full
   pair coul/long
diff --git a/unittest/force-styles/tests/kspace-pppm_slab.yaml b/unittest/force-styles/tests/kspace-pppm_slab.yaml
index 8aa1adbfd7..aa1566aab5 100644
--- a/unittest/force-styles/tests/kspace-pppm_slab.yaml
+++ b/unittest/force-styles/tests/kspace-pppm_slab.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:38 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:32 2021
 epsilon: 7.5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/kspace-pppm_stagger.yaml b/unittest/force-styles/tests/kspace-pppm_stagger.yaml
index 0e4c9631e2..ea24b6cfd3 100644
--- a/unittest/force-styles/tests/kspace-pppm_stagger.yaml
+++ b/unittest/force-styles/tests/kspace-pppm_stagger.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:38 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:33 2021
 epsilon: 7.5e-14
 prerequisites: ! |
   atom full
@@ -22,67 +22,67 @@ init_coul: 0
 init_stress: ! |2-
    0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
 init_forces: ! |2
-    1 -5.2227715900845750e-01  8.1950519891037896e-02  2.1568864750376832e-01
+    1 -5.2227715900845739e-01  8.1950519891037882e-02  2.1568864750376829e-01
     2  2.1709329984201631e-01 -2.7910826043908610e-01 -1.3501796562404628e-01
-    3 -3.4431410110235108e-02 -9.3026609475793179e-03  1.9970153652663108e-02
-    4  1.6294612553322482e-01  2.8820208915782589e-02 -7.8041537992552090e-02
-    5  1.6018614143950777e-01  7.5432356753115826e-02 -3.7722588054429150e-02
+    3 -3.4431410110235101e-02 -9.3026609475793179e-03  1.9970153652663108e-02
+    4  1.6294612553322479e-01  2.8820208915782589e-02 -7.8041537992552104e-02
+    5  1.6018614143950774e-01  7.5432356753115812e-02 -3.7722588054429143e-02
     6  5.6492988309033354e-01  4.1696814706534630e-01 -6.7673476362799612e-01
-    7 -3.4216205471660566e-01 -4.0009165524095192e-01  3.9325085501474977e-01
-    8 -1.4121658810415072e-01 -6.1694926607232958e-01  3.3967088097622000e-01
+    7 -3.4216205471660560e-01 -4.0009165524095192e-01  3.9325085501474977e-01
+    8 -1.4121658810415072e-01 -6.1694926607232969e-01  3.3967088097622000e-01
     9  1.8213420211015810e-01  3.2023550501078568e-01  5.0865716213608053e-02
    10 -5.1659753410710330e-02  1.1063713004312387e-01 -1.4434062323990951e-02
-   11 -8.4675426404111437e-02  1.5093767469541053e-01 -3.9273222694910556e-02
-   12  4.5743278086428246e-01 -4.2657803621344026e-01  3.4765791147615285e-02
-   13 -1.5598326968651899e-01  1.1609333380277490e-01  2.6827585674639255e-02
-   14 -1.7229830712699734e-01  1.3660265515995373e-01  1.0364293545061238e-02
-   15 -1.3779624948415931e-01  8.5611514314178239e-02 -1.4417936578185790e-02
-   16 -3.4309620718952316e-01  4.3358259515061448e-01  5.3264911488862143e-01
-   17  1.3394866253126306e-01 -4.1287506953147796e-01 -7.8819987038465467e-01
-   18  7.3032854805187175e-01  1.5459002190369358e+00 -1.3876618467094484e+00
-   19 -2.5946241349817661e-01 -7.7450328984918526e-01  7.7107291114413901e-01
-   20 -3.9364379163465191e-01 -7.0318115064463305e-01  7.3145133273582563e-01
+   11 -8.4675426404111423e-02  1.5093767469541053e-01 -3.9273222694910556e-02
+   12  4.5743278086428241e-01 -4.2657803621344026e-01  3.4765791147615244e-02
+   13 -1.5598326968651899e-01  1.1609333380277490e-01  2.6827585674639266e-02
+   14 -1.7229830712699731e-01  1.3660265515995373e-01  1.0364293545061243e-02
+   15 -1.3779624948415931e-01  8.5611514314178239e-02 -1.4417936578185776e-02
+   16 -3.4309620718952311e-01  4.3358259515061459e-01  5.3264911488862143e-01
+   17  1.3394866253126297e-01 -4.1287506953147801e-01 -7.8819987038465467e-01
+   18  7.3032854805187197e-01  1.5459002190369358e+00 -1.3876618467094484e+00
+   19 -2.5946241349817667e-01 -7.7450328984918526e-01  7.7107291114413901e-01
+   20 -3.9364379163465191e-01 -7.0318115064463316e-01  7.3145133273582541e-01
    21  5.1854207039779388e-01  5.4316140431986648e-01 -1.1630561612460866e+00
-   22 -2.9474924657955082e-01 -1.2314722330232061e-01  5.8311514555951505e-01
-   23 -2.8773056143507980e-01 -2.9281856868591627e-01  5.5619506923778372e-01
-   24  6.2752036539684239e-02  1.7441478631220706e+00 -2.7849000426516041e-01
-   25  1.2955239352175907e-01 -7.0427160638100861e-01  2.2582608971039136e-01
-   26 -2.2227598237037974e-01 -9.7470415379148345e-01  7.4514829391794934e-02
-   27 -8.5917766336431800e-01  1.6506499588643100e+00 -9.3704596621935576e-01
-   28  5.7091533654326099e-01 -9.1760299361767794e-01  5.4073727763352530e-01
-   29  4.1187460365847078e-01 -8.0559715142821642e-01  4.4313023169089372e-01
+   22 -2.9474924657955082e-01 -1.2314722330232067e-01  5.8311514555951494e-01
+   23 -2.8773056143507975e-01 -2.9281856868591627e-01  5.5619506923778372e-01
+   24  6.2752036539684308e-02  1.7441478631220706e+00 -2.7849000426516035e-01
+   25  1.2955239352175901e-01 -7.0427160638100861e-01  2.2582608971039136e-01
+   26 -2.2227598237037974e-01 -9.7470415379148345e-01  7.4514829391794962e-02
+   27 -8.5917766336431800e-01  1.6506499588643098e+00 -9.3704596621935576e-01
+   28  5.7091533654326088e-01 -9.1760299361767794e-01  5.4073727763352530e-01
+   29  4.1187460365847078e-01 -8.0559715142821631e-01  4.4313023169089372e-01
 run_vdwl: 0
 run_coul: 0
 run_stress: ! |2-
    0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
 run_forces: ! |2
-    1 -5.2110389443047966e-01  8.2174837617142615e-02  2.1808851100884483e-01
-    2  2.1575362837922490e-01 -2.7985507607146648e-01 -1.3635384720562826e-01
+    1 -5.2110389443047966e-01  8.2174837617142657e-02  2.1808851100884480e-01
+    2  2.1575362837922490e-01 -2.7985507607146654e-01 -1.3635384720562826e-01
     3 -3.4412499347272141e-02 -9.2851595240179864e-03  2.0082401999342678e-02
-    4  1.6309295424664277e-01  2.8699106597915747e-02 -7.8424598315124466e-02
-    5  1.6000485976650286e-01  7.5419186199252142e-02 -3.8271532199610915e-02
-    6  5.6452922927167792e-01  4.1651437288870052e-01 -6.8002099522971760e-01
-    7 -3.4234246122559975e-01 -4.0055178531012858e-01  3.9535126657784059e-01
-    8 -1.4009341296531477e-01 -6.1677431194167931e-01  3.4313561304132167e-01
-    9  1.8118627304514590e-01  3.1987212964642597e-01  4.8663680015288674e-02
-   10 -5.1826170633221855e-02  1.1075413671703493e-01 -1.4899488513243717e-02
-   11 -8.4864826013217043e-02  1.5131714121992473e-01 -3.9677764977413960e-02
-   12  4.5802321421041658e-01 -4.2663086780254944e-01  3.6737616091024911e-02
-   13 -1.5618224691804056e-01  1.1618618922421080e-01  2.6228930224266901e-02
-   14 -1.7245201237131119e-01  1.3673119094228264e-01  9.9092533250611670e-03
-   15 -1.3784363552277656e-01  8.5481154737307205e-02 -1.5195517836673982e-02
-   16 -3.4428489670225737e-01  4.3434535352096393e-01  5.3049265061272988e-01
-   17  1.3490425019990776e-01 -4.1238003101359266e-01 -7.8594268071624529e-01
-   18  7.3489377624877839e-01  1.5518891144247411e+00 -1.3833209761015994e+00
-   19 -2.6071651353161379e-01 -7.7650154707748187e-01  7.6978890572474756e-01
+    4  1.6309295424664277e-01  2.8699106597915754e-02 -7.8424598315124466e-02
+    5  1.6000485976650286e-01  7.5419186199252128e-02 -3.8271532199610915e-02
+    6  5.6452922927167803e-01  4.1651437288870052e-01 -6.8002099522971760e-01
+    7 -3.4234246122559986e-01 -4.0055178531012858e-01  3.9535126657784053e-01
+    8 -1.4009341296531477e-01 -6.1677431194167931e-01  3.4313561304132162e-01
+    9  1.8118627304514590e-01  3.1987212964642592e-01  4.8663680015288632e-02
+   10 -5.1826170633221855e-02  1.1075413671703493e-01 -1.4899488513243714e-02
+   11 -8.4864826013217043e-02  1.5131714121992476e-01 -3.9677764977413953e-02
+   12  4.5802321421041658e-01 -4.2663086780254944e-01  3.6737616091024890e-02
+   13 -1.5618224691804056e-01  1.1618618922421080e-01  2.6228930224266905e-02
+   14 -1.7245201237131119e-01  1.3673119094228264e-01  9.9092533250611705e-03
+   15 -1.3784363552277656e-01  8.5481154737307191e-02 -1.5195517836673979e-02
+   16 -3.4428489670225748e-01  4.3434535352096382e-01  5.3049265061272988e-01
+   17  1.3490425019990779e-01 -4.1238003101359261e-01 -7.8594268071624529e-01
+   18  7.3489377624877827e-01  1.5518891144247409e+00 -1.3833209761015994e+00
+   19 -2.6071651353161379e-01 -7.7650154707748176e-01  7.6978890572474756e-01
    20 -3.9638127767834741e-01 -7.0644000153250031e-01  7.2935384554137617e-01
-   21  5.1893256827191392e-01  5.3441769782139692e-01 -1.1580900287803464e+00
-   22 -2.9449738462629443e-01 -1.1887047311705630e-01  5.8095962163225279e-01
+   21  5.1893256827191392e-01  5.3441769782139703e-01 -1.1580900287803464e+00
+   22 -2.9449738462629454e-01 -1.1887047311705637e-01  5.8095962163225279e-01
    23 -2.8790115407696282e-01 -2.8923985224095883e-01  5.5380720899811053e-01
-   24  6.4191177940294664e-02  1.7394984516077767e+00 -2.7670608704288824e-01
-   25  1.2835128052019390e-01 -7.0221042172703485e-01  2.2447137762053931e-01
-   26 -2.2247931035350960e-01 -9.7223221992333508e-01  7.3515699476410554e-02
-   27 -8.6026914570906921e-01  1.6503940402012782e+00 -9.3240873788746348e-01
-   28  5.7146552243716164e-01 -9.1711088161406329e-01  5.3820268912067859e-01
-   29  4.1232210756742665e-01 -8.0561147447049097e-01  4.4052298379611776e-01
+   24  6.4191177940294691e-02  1.7394984516077767e+00 -2.7670608704288829e-01
+   25  1.2835128052019393e-01 -7.0221042172703474e-01  2.2447137762053931e-01
+   26 -2.2247931035350965e-01 -9.7223221992333508e-01  7.3515699476410554e-02
+   27 -8.6026914570906943e-01  1.6503940402012782e+00 -9.3240873788746348e-01
+   28  5.7146552243716164e-01 -9.1711088161406340e-01  5.3820268912067859e-01
+   29  4.1232210756742671e-01 -8.0561147447049097e-01  4.4052298379611776e-01
 ...
diff --git a/unittest/force-styles/tests/kspace-pppm_stagger_tiled.yaml b/unittest/force-styles/tests/kspace-pppm_stagger_tiled.yaml
index c38767f900..cb8ba3813e 100644
--- a/unittest/force-styles/tests/kspace-pppm_stagger_tiled.yaml
+++ b/unittest/force-styles/tests/kspace-pppm_stagger_tiled.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:39 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:33 2021
 epsilon: 7.5e-14
 prerequisites: ! |
   atom full
@@ -24,67 +24,67 @@ init_coul: 0
 init_stress: ! |2-
    0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
 init_forces: ! |2
-    1 -5.2227715900845750e-01  8.1950519891037896e-02  2.1568864750376832e-01
+    1 -5.2227715900845739e-01  8.1950519891037882e-02  2.1568864750376829e-01
     2  2.1709329984201631e-01 -2.7910826043908610e-01 -1.3501796562404628e-01
-    3 -3.4431410110235108e-02 -9.3026609475793179e-03  1.9970153652663108e-02
-    4  1.6294612553322482e-01  2.8820208915782589e-02 -7.8041537992552090e-02
-    5  1.6018614143950777e-01  7.5432356753115826e-02 -3.7722588054429150e-02
+    3 -3.4431410110235101e-02 -9.3026609475793179e-03  1.9970153652663108e-02
+    4  1.6294612553322479e-01  2.8820208915782589e-02 -7.8041537992552104e-02
+    5  1.6018614143950774e-01  7.5432356753115812e-02 -3.7722588054429143e-02
     6  5.6492988309033354e-01  4.1696814706534630e-01 -6.7673476362799612e-01
-    7 -3.4216205471660566e-01 -4.0009165524095192e-01  3.9325085501474977e-01
-    8 -1.4121658810415072e-01 -6.1694926607232958e-01  3.3967088097622000e-01
+    7 -3.4216205471660560e-01 -4.0009165524095192e-01  3.9325085501474977e-01
+    8 -1.4121658810415072e-01 -6.1694926607232969e-01  3.3967088097622000e-01
     9  1.8213420211015810e-01  3.2023550501078568e-01  5.0865716213608053e-02
    10 -5.1659753410710330e-02  1.1063713004312387e-01 -1.4434062323990951e-02
-   11 -8.4675426404111437e-02  1.5093767469541053e-01 -3.9273222694910556e-02
-   12  4.5743278086428246e-01 -4.2657803621344026e-01  3.4765791147615285e-02
-   13 -1.5598326968651899e-01  1.1609333380277490e-01  2.6827585674639255e-02
-   14 -1.7229830712699734e-01  1.3660265515995373e-01  1.0364293545061238e-02
-   15 -1.3779624948415931e-01  8.5611514314178239e-02 -1.4417936578185790e-02
-   16 -3.4309620718952316e-01  4.3358259515061448e-01  5.3264911488862143e-01
-   17  1.3394866253126306e-01 -4.1287506953147796e-01 -7.8819987038465467e-01
-   18  7.3032854805187175e-01  1.5459002190369358e+00 -1.3876618467094484e+00
-   19 -2.5946241349817661e-01 -7.7450328984918526e-01  7.7107291114413901e-01
-   20 -3.9364379163465191e-01 -7.0318115064463305e-01  7.3145133273582563e-01
+   11 -8.4675426404111423e-02  1.5093767469541053e-01 -3.9273222694910556e-02
+   12  4.5743278086428241e-01 -4.2657803621344026e-01  3.4765791147615244e-02
+   13 -1.5598326968651899e-01  1.1609333380277490e-01  2.6827585674639266e-02
+   14 -1.7229830712699731e-01  1.3660265515995373e-01  1.0364293545061243e-02
+   15 -1.3779624948415931e-01  8.5611514314178239e-02 -1.4417936578185776e-02
+   16 -3.4309620718952311e-01  4.3358259515061459e-01  5.3264911488862143e-01
+   17  1.3394866253126297e-01 -4.1287506953147801e-01 -7.8819987038465467e-01
+   18  7.3032854805187197e-01  1.5459002190369358e+00 -1.3876618467094484e+00
+   19 -2.5946241349817667e-01 -7.7450328984918526e-01  7.7107291114413901e-01
+   20 -3.9364379163465191e-01 -7.0318115064463316e-01  7.3145133273582541e-01
    21  5.1854207039779388e-01  5.4316140431986648e-01 -1.1630561612460866e+00
-   22 -2.9474924657955082e-01 -1.2314722330232061e-01  5.8311514555951505e-01
-   23 -2.8773056143507980e-01 -2.9281856868591627e-01  5.5619506923778372e-01
-   24  6.2752036539684239e-02  1.7441478631220706e+00 -2.7849000426516041e-01
-   25  1.2955239352175907e-01 -7.0427160638100861e-01  2.2582608971039136e-01
-   26 -2.2227598237037974e-01 -9.7470415379148345e-01  7.4514829391794934e-02
-   27 -8.5917766336431800e-01  1.6506499588643100e+00 -9.3704596621935576e-01
-   28  5.7091533654326099e-01 -9.1760299361767794e-01  5.4073727763352530e-01
-   29  4.1187460365847078e-01 -8.0559715142821642e-01  4.4313023169089372e-01
+   22 -2.9474924657955082e-01 -1.2314722330232067e-01  5.8311514555951494e-01
+   23 -2.8773056143507975e-01 -2.9281856868591627e-01  5.5619506923778372e-01
+   24  6.2752036539684308e-02  1.7441478631220706e+00 -2.7849000426516035e-01
+   25  1.2955239352175901e-01 -7.0427160638100861e-01  2.2582608971039136e-01
+   26 -2.2227598237037974e-01 -9.7470415379148345e-01  7.4514829391794962e-02
+   27 -8.5917766336431800e-01  1.6506499588643098e+00 -9.3704596621935576e-01
+   28  5.7091533654326088e-01 -9.1760299361767794e-01  5.4073727763352530e-01
+   29  4.1187460365847078e-01 -8.0559715142821631e-01  4.4313023169089372e-01
 run_vdwl: 0
 run_coul: 0
 run_stress: ! |2-
    0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00  0.0000000000000000e+00
 run_forces: ! |2
-    1 -5.2110389443047966e-01  8.2174837617142615e-02  2.1808851100884483e-01
-    2  2.1575362837922490e-01 -2.7985507607146648e-01 -1.3635384720562826e-01
+    1 -5.2110389443047966e-01  8.2174837617142657e-02  2.1808851100884480e-01
+    2  2.1575362837922490e-01 -2.7985507607146654e-01 -1.3635384720562826e-01
     3 -3.4412499347272141e-02 -9.2851595240179864e-03  2.0082401999342678e-02
-    4  1.6309295424664277e-01  2.8699106597915747e-02 -7.8424598315124466e-02
-    5  1.6000485976650286e-01  7.5419186199252142e-02 -3.8271532199610915e-02
-    6  5.6452922927167792e-01  4.1651437288870052e-01 -6.8002099522971760e-01
-    7 -3.4234246122559975e-01 -4.0055178531012858e-01  3.9535126657784059e-01
-    8 -1.4009341296531477e-01 -6.1677431194167931e-01  3.4313561304132167e-01
-    9  1.8118627304514590e-01  3.1987212964642597e-01  4.8663680015288674e-02
-   10 -5.1826170633221855e-02  1.1075413671703493e-01 -1.4899488513243717e-02
-   11 -8.4864826013217043e-02  1.5131714121992473e-01 -3.9677764977413960e-02
-   12  4.5802321421041658e-01 -4.2663086780254944e-01  3.6737616091024911e-02
-   13 -1.5618224691804056e-01  1.1618618922421080e-01  2.6228930224266901e-02
-   14 -1.7245201237131119e-01  1.3673119094228264e-01  9.9092533250611670e-03
-   15 -1.3784363552277656e-01  8.5481154737307205e-02 -1.5195517836673982e-02
-   16 -3.4428489670225737e-01  4.3434535352096393e-01  5.3049265061272988e-01
-   17  1.3490425019990776e-01 -4.1238003101359266e-01 -7.8594268071624529e-01
-   18  7.3489377624877839e-01  1.5518891144247411e+00 -1.3833209761015994e+00
-   19 -2.6071651353161379e-01 -7.7650154707748187e-01  7.6978890572474756e-01
+    4  1.6309295424664277e-01  2.8699106597915754e-02 -7.8424598315124466e-02
+    5  1.6000485976650286e-01  7.5419186199252128e-02 -3.8271532199610915e-02
+    6  5.6452922927167803e-01  4.1651437288870052e-01 -6.8002099522971760e-01
+    7 -3.4234246122559986e-01 -4.0055178531012858e-01  3.9535126657784053e-01
+    8 -1.4009341296531477e-01 -6.1677431194167931e-01  3.4313561304132162e-01
+    9  1.8118627304514590e-01  3.1987212964642592e-01  4.8663680015288632e-02
+   10 -5.1826170633221855e-02  1.1075413671703493e-01 -1.4899488513243714e-02
+   11 -8.4864826013217043e-02  1.5131714121992476e-01 -3.9677764977413953e-02
+   12  4.5802321421041658e-01 -4.2663086780254944e-01  3.6737616091024890e-02
+   13 -1.5618224691804056e-01  1.1618618922421080e-01  2.6228930224266905e-02
+   14 -1.7245201237131119e-01  1.3673119094228264e-01  9.9092533250611705e-03
+   15 -1.3784363552277656e-01  8.5481154737307191e-02 -1.5195517836673979e-02
+   16 -3.4428489670225748e-01  4.3434535352096382e-01  5.3049265061272988e-01
+   17  1.3490425019990779e-01 -4.1238003101359261e-01 -7.8594268071624529e-01
+   18  7.3489377624877827e-01  1.5518891144247409e+00 -1.3833209761015994e+00
+   19 -2.6071651353161379e-01 -7.7650154707748176e-01  7.6978890572474756e-01
    20 -3.9638127767834741e-01 -7.0644000153250031e-01  7.2935384554137617e-01
-   21  5.1893256827191392e-01  5.3441769782139692e-01 -1.1580900287803464e+00
-   22 -2.9449738462629443e-01 -1.1887047311705630e-01  5.8095962163225279e-01
+   21  5.1893256827191392e-01  5.3441769782139703e-01 -1.1580900287803464e+00
+   22 -2.9449738462629454e-01 -1.1887047311705637e-01  5.8095962163225279e-01
    23 -2.8790115407696282e-01 -2.8923985224095883e-01  5.5380720899811053e-01
-   24  6.4191177940294664e-02  1.7394984516077767e+00 -2.7670608704288824e-01
-   25  1.2835128052019390e-01 -7.0221042172703485e-01  2.2447137762053931e-01
-   26 -2.2247931035350960e-01 -9.7223221992333508e-01  7.3515699476410554e-02
-   27 -8.6026914570906921e-01  1.6503940402012782e+00 -9.3240873788746348e-01
-   28  5.7146552243716164e-01 -9.1711088161406329e-01  5.3820268912067859e-01
-   29  4.1232210756742665e-01 -8.0561147447049097e-01  4.4052298379611776e-01
+   24  6.4191177940294691e-02  1.7394984516077767e+00 -2.7670608704288829e-01
+   25  1.2835128052019393e-01 -7.0221042172703474e-01  2.2447137762053931e-01
+   26 -2.2247931035350965e-01 -9.7223221992333508e-01  7.3515699476410554e-02
+   27 -8.6026914570906943e-01  1.6503940402012782e+00 -9.3240873788746348e-01
+   28  5.7146552243716164e-01 -9.1711088161406340e-01  5.3820268912067859e-01
+   29  4.1232210756742671e-01 -8.0561147447049097e-01  4.4052298379611776e-01
 ...
diff --git a/unittest/force-styles/tests/kspace-pppm_tiled.yaml b/unittest/force-styles/tests/kspace-pppm_tiled.yaml
index 769826d7c6..d1b95c8ca9 100644
--- a/unittest/force-styles/tests/kspace-pppm_tiled.yaml
+++ b/unittest/force-styles/tests/kspace-pppm_tiled.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:39 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:33 2021
 epsilon: 7.5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/kspace-pppm_tip4p.yaml b/unittest/force-styles/tests/kspace-pppm_tip4p.yaml
index 8efbeef010..f5785b54d7 100644
--- a/unittest/force-styles/tests/kspace-pppm_tip4p.yaml
+++ b/unittest/force-styles/tests/kspace-pppm_tip4p.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:39 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:33 2021
 epsilon: 2e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/kspace-pppm_tip4p_ad.yaml b/unittest/force-styles/tests/kspace-pppm_tip4p_ad.yaml
index e2a644a7b2..66404f39b5 100644
--- a/unittest/force-styles/tests/kspace-pppm_tip4p_ad.yaml
+++ b/unittest/force-styles/tests/kspace-pppm_tip4p_ad.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:39 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:34 2021
 epsilon: 3e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/kspace-pppm_tip4p_nozforce.yaml b/unittest/force-styles/tests/kspace-pppm_tip4p_nozforce.yaml
index f214cd1644..846e1a8605 100644
--- a/unittest/force-styles/tests/kspace-pppm_tip4p_nozforce.yaml
+++ b/unittest/force-styles/tests/kspace-pppm_tip4p_nozforce.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:39 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:34 2021
 epsilon: 2e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/kspace-pppm_tip4p_slab.yaml b/unittest/force-styles/tests/kspace-pppm_tip4p_slab.yaml
index b64d7db0f6..35a8ef56f5 100644
--- a/unittest/force-styles/tests/kspace-pppm_tip4p_slab.yaml
+++ b/unittest/force-styles/tests/kspace-pppm_tip4p_slab.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:39 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:34 2021
 epsilon: 5e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/kspace-pppm_tri.yaml b/unittest/force-styles/tests/kspace-pppm_tri.yaml
index effcc73b4c..60099f24ee 100644
--- a/unittest/force-styles/tests/kspace-pppm_tri.yaml
+++ b/unittest/force-styles/tests/kspace-pppm_tri.yaml
@@ -1,7 +1,8 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:39 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:34 2021
 epsilon: 7.5e-14
+skip_tests: gpu
 prerequisites: ! |
   atom full
   pair coul/long
diff --git a/unittest/force-styles/tests/manybody-pair-airebo.yaml b/unittest/force-styles/tests/manybody-pair-airebo.yaml
index 7a751b4be2..58c81fb093 100644
--- a/unittest/force-styles/tests/manybody-pair-airebo.yaml
+++ b/unittest/force-styles/tests/manybody-pair-airebo.yaml
@@ -1,12 +1,12 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:27 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:10 2021
 epsilon: 5e-06
 prerequisites: ! |
   pair airebo
 pre_commands: ! |
   variable newton_pair delete
-  variable newton_pair index on
+  if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! ""
 input_file: in.airebo
 pair_style: airebo 3.0 1 1
diff --git a/unittest/force-styles/tests/manybody-pair-airebo_00.yaml b/unittest/force-styles/tests/manybody-pair-airebo_00.yaml
index 02a2d2e1aa..aa9aea8ca9 100644
--- a/unittest/force-styles/tests/manybody-pair-airebo_00.yaml
+++ b/unittest/force-styles/tests/manybody-pair-airebo_00.yaml
@@ -1,12 +1,12 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:27 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:11 2021
 epsilon: 1e-07
 prerequisites: ! |
   pair airebo
 pre_commands: ! |
   variable newton_pair delete
-  variable newton_pair index on
+  if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! ""
 input_file: in.airebo
 pair_style: airebo 3.0 0 0
diff --git a/unittest/force-styles/tests/manybody-pair-airebo_m.yaml b/unittest/force-styles/tests/manybody-pair-airebo_m.yaml
index 6942328f42..ae1e670cea 100644
--- a/unittest/force-styles/tests/manybody-pair-airebo_m.yaml
+++ b/unittest/force-styles/tests/manybody-pair-airebo_m.yaml
@@ -1,12 +1,12 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:28 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:11 2021
 epsilon: 1e-07
 prerequisites: ! |
   pair airebo/morse
 pre_commands: ! |
   variable newton_pair delete
-  variable newton_pair index on
+  if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! ""
 input_file: in.airebo
 pair_style: airebo/morse 3.0 1 1
diff --git a/unittest/force-styles/tests/manybody-pair-airebo_m00.yaml b/unittest/force-styles/tests/manybody-pair-airebo_m00.yaml
index 93c8a77e31..eecfd2a08e 100644
--- a/unittest/force-styles/tests/manybody-pair-airebo_m00.yaml
+++ b/unittest/force-styles/tests/manybody-pair-airebo_m00.yaml
@@ -1,12 +1,12 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:28 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:11 2021
 epsilon: 1e-07
 prerequisites: ! |
   pair airebo/morse
 pre_commands: ! |
   variable newton_pair delete
-  variable newton_pair index on
+  if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! ""
 input_file: in.airebo
 pair_style: airebo/morse 3.0 0 0
diff --git a/unittest/force-styles/tests/manybody-pair-bop.yaml b/unittest/force-styles/tests/manybody-pair-bop.yaml
index 96d1c5c8f8..0ce8d31d46 100644
--- a/unittest/force-styles/tests/manybody-pair-bop.yaml
+++ b/unittest/force-styles/tests/manybody-pair-bop.yaml
@@ -1,12 +1,12 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:28 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:12 2021
 epsilon: 1e-12
 prerequisites: ! |
   pair bop
 pre_commands: ! |
   variable newton_pair delete
-  variable newton_pair index on
+  if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
   comm_modify cutoff 14.0
 post_commands: ! |
   change_box all x final 0 14 y final 0 14 z final 0 14
diff --git a/unittest/force-styles/tests/manybody-pair-bop_save.yaml b/unittest/force-styles/tests/manybody-pair-bop_save.yaml
index 6fd21617af..1b1d1274a5 100644
--- a/unittest/force-styles/tests/manybody-pair-bop_save.yaml
+++ b/unittest/force-styles/tests/manybody-pair-bop_save.yaml
@@ -1,12 +1,12 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:29 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:13 2021
 epsilon: 1e-12
 prerequisites: ! |
   pair bop
 pre_commands: ! |
   variable newton_pair delete
-  variable newton_pair index on
+  if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
   comm_modify cutoff 14.0
 post_commands: ! |
   change_box all x final 0 14 y final 0 14 z final 0 14
diff --git a/unittest/force-styles/tests/manybody-pair-comb.yaml b/unittest/force-styles/tests/manybody-pair-comb.yaml
index 7a088923d2..d41aa476db 100644
--- a/unittest/force-styles/tests/manybody-pair-comb.yaml
+++ b/unittest/force-styles/tests/manybody-pair-comb.yaml
@@ -1,12 +1,12 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:29 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:14 2021
 epsilon: 1e-12
 prerequisites: ! |
   pair comb
 pre_commands: ! |
   variable newton_pair delete
-  variable newton_pair index on
+  if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! ""
 input_file: in.manybody-charge
 pair_style: comb
diff --git a/unittest/force-styles/tests/manybody-pair-comb3.yaml b/unittest/force-styles/tests/manybody-pair-comb3.yaml
index c29283af19..2238108055 100644
--- a/unittest/force-styles/tests/manybody-pair-comb3.yaml
+++ b/unittest/force-styles/tests/manybody-pair-comb3.yaml
@@ -1,12 +1,12 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:29 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:14 2021
 epsilon: 1e-13
 prerequisites: ! |
   pair comb3
 pre_commands: ! |
   variable newton_pair delete
-  variable newton_pair index on
+  if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! ""
 input_file: in.manybody-charge
 pair_style: comb3 polar_off
diff --git a/unittest/force-styles/tests/manybody-pair-edip_multi.yaml b/unittest/force-styles/tests/manybody-pair-edip_multi.yaml
index 1f12c9955a..ad2dc9018e 100644
--- a/unittest/force-styles/tests/manybody-pair-edip_multi.yaml
+++ b/unittest/force-styles/tests/manybody-pair-edip_multi.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:29 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:15 2021
 epsilon: 5e-14
 prerequisites: ! |
   pair edip/multi
diff --git a/unittest/force-styles/tests/manybody-pair-extep.yaml b/unittest/force-styles/tests/manybody-pair-extep.yaml
index 424afc87a6..ec69217b4a 100644
--- a/unittest/force-styles/tests/manybody-pair-extep.yaml
+++ b/unittest/force-styles/tests/manybody-pair-extep.yaml
@@ -1,12 +1,12 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:29 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:15 2021
 epsilon: 5e-13
 prerequisites: ! |
   pair extep
 pre_commands: ! |
   variable newton_pair delete
-  variable newton_pair index on
+  if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! ""
 input_file: in.manybody
 pair_style: extep
diff --git a/unittest/force-styles/tests/manybody-pair-gw.yaml b/unittest/force-styles/tests/manybody-pair-gw.yaml
index f3b58ca8b9..94a2db51a4 100644
--- a/unittest/force-styles/tests/manybody-pair-gw.yaml
+++ b/unittest/force-styles/tests/manybody-pair-gw.yaml
@@ -1,12 +1,12 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:30 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:15 2021
 epsilon: 5e-13
 prerequisites: ! |
   pair gw
 pre_commands: ! |
   variable newton_pair delete
-  variable newton_pair index on
+  if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! ""
 input_file: in.manybody
 pair_style: gw
diff --git a/unittest/force-styles/tests/manybody-pair-gw_zbl.yaml b/unittest/force-styles/tests/manybody-pair-gw_zbl.yaml
index 508b5323a6..bdda7df922 100644
--- a/unittest/force-styles/tests/manybody-pair-gw_zbl.yaml
+++ b/unittest/force-styles/tests/manybody-pair-gw_zbl.yaml
@@ -1,12 +1,12 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:30 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:15 2021
 epsilon: 5e-13
 prerequisites: ! |
   pair gw/zbl
 pre_commands: ! |
   variable newton_pair delete
-  variable newton_pair index on
+  if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! ""
 input_file: in.manybody
 pair_style: gw/zbl
diff --git a/unittest/force-styles/tests/manybody-pair-lcbop.yaml b/unittest/force-styles/tests/manybody-pair-lcbop.yaml
index bb818fd8ad..5c406b2315 100644
--- a/unittest/force-styles/tests/manybody-pair-lcbop.yaml
+++ b/unittest/force-styles/tests/manybody-pair-lcbop.yaml
@@ -1,12 +1,12 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:30 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:15 2021
 epsilon: 7.5e-12
 prerequisites: ! |
   pair lcbop
 pre_commands: ! |
   variable newton_pair delete
-  variable newton_pair index on
+  if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! ""
 input_file: in.manybody
 pair_style: lcbop
diff --git a/unittest/force-styles/tests/manybody-pair-meam_c.yaml b/unittest/force-styles/tests/manybody-pair-meam_c.yaml
index 0efe79417c..e2867c4dd6 100644
--- a/unittest/force-styles/tests/manybody-pair-meam_c.yaml
+++ b/unittest/force-styles/tests/manybody-pair-meam_c.yaml
@@ -1,12 +1,12 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:30 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:15 2021
 epsilon: 7.5e-12
 prerequisites: ! |
   pair meam/c
 pre_commands: ! |
   variable newton_pair delete
-  variable newton_pair index on
+  if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! ""
 input_file: in.manybody
 pair_style: meam/c
diff --git a/unittest/force-styles/tests/manybody-pair-mliap_snap.yaml b/unittest/force-styles/tests/manybody-pair-mliap_nn.yaml
similarity index 95%
rename from unittest/force-styles/tests/manybody-pair-mliap_snap.yaml
rename to unittest/force-styles/tests/manybody-pair-mliap_nn.yaml
index b2070e73ac..5270c9571f 100644
--- a/unittest/force-styles/tests/manybody-pair-mliap_snap.yaml
+++ b/unittest/force-styles/tests/manybody-pair-mliap_nn.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:30 202
+lammps_version: 10 Mar 2021
+date_generated: Wed Mar 24 12:18:23 202
 epsilon: 5e-13
 prerequisites: ! |
   pair mliap
@@ -10,7 +10,7 @@ pre_commands: ! |
   variable newton_pair index on
 post_commands: ! ""
 input_file: in.manybody
-pair_style: hybrid/overlay zbl 4.0 4.8 mliap model linear Ta06A.mliap.model descriptor
+pair_style: hybrid/overlay zbl 4.0 4.8 mliap model nn Ta06A.nn.mliap.model descriptor
   sna Ta06A.mliap.descriptor
 pair_coeff: ! |
   1*8 1*8 zbl 73 73
@@ -20,7 +20,7 @@ natoms: 64
 init_vdwl: -473.569864629026
 init_coul: 0
 init_stress: ! |2-
-   3.9989504688551500e+02  4.0778136516736993e+02  4.3596322435184845e+02 -2.5242497284339720e+01  1.2811620806363655e+02  2.8644673361821793e+00
+   3.9989504688551500e+02  4.0778136516736993e+02  4.3596322435184823e+02 -2.5242497284339720e+01  1.2811620806363655e+02  2.8644673361821793e+00
 init_forces: ! |2
     1 -3.7538180163781538e+00  8.8612947043788708e+00  6.7712977816732263e+00
     2 -7.6696525239232596e+00 -3.7674335682223203e-01 -5.7958054718422760e+00
@@ -28,7 +28,7 @@ init_forces: ! |2
     4 -4.7103509354198474e+00  9.2783458784125941e+00  4.3108702582741429e+00
     5 -2.0331946400488916e+00 -2.9593716047756180e+00 -1.6136351145373196e+00
     6  1.8086748683348572e+00  4.6479727629048675e+00  3.0425695895915184e-01
-    7 -3.0573043543220644e+00 -4.0575899915120281e+00  1.5283788878527900e+00
+    7 -3.0573043543220644e+00 -4.0575899915120264e+00  1.5283788878527900e+00
     8  2.7148403621334427e-01  1.3063473238306007e+00 -1.1268098385676173e+00
     9  5.2043326273129953e-01 -2.9340446386399996e+00 -7.6461969078455834e+00
    10 -6.2786875145099508e-01  5.6606570005199308e-02 -5.3746300485699576e+00
@@ -64,11 +64,11 @@ init_forces: ! |2
    40  9.5193696695210637e+00 -7.0213638399035432e+00 -1.5692669012530696e+00
    41  2.4000089474497699e-01  1.0045144396502914e+00 -2.3032449685213630e+00
    42 -9.4741999244791426e+00 -6.3134658287662750e+00 -3.6928028439517893e+00
-   43  2.7218639962411773e-01 -1.3813634477251096e+01  5.5147832931992202e-01
+   43  2.7218639962411728e-01 -1.3813634477251096e+01  5.5147832931992291e-01
    44  8.0196107396135208e+00 -8.1793730426384545e+00  3.5131695854462590e+00
    45 -1.8910274064701343e-01  3.9137627573846219e+00 -7.4450993876429399e+00
    46 -3.5282857552811575e+00 -5.1713579630178099e+00  1.2477491203990510e+01
-   47  5.1131478665605341e+00  2.3800985688973468e+00  5.1348001359881987e+00
+   47  5.1131478665605341e+00  2.3800985688973459e+00  5.1348001359881970e+00
    48  2.1755560727357057e+00  2.9996491762493216e+00 -9.9575511910097214e-01
    49 -2.3978299788760209e+00 -1.2283692236805253e+01 -8.3755937565454435e+00
    50  3.6161933080447888e+00  5.6291551969069182e+00 -6.9709721613230968e-01
diff --git a/unittest/force-styles/tests/manybody-pair-mliap_snap_chem.yaml b/unittest/force-styles/tests/manybody-pair-mliap_snap_chem.yaml
index 5b6303adcf..99f36d8c65 100644
--- a/unittest/force-styles/tests/manybody-pair-mliap_snap_chem.yaml
+++ b/unittest/force-styles/tests/manybody-pair-mliap_snap_chem.yaml
@@ -1,13 +1,13 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:30 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:16 2021
 epsilon: 5e-13
 prerequisites: ! |
   pair mliap
   pair zbl
 pre_commands: ! |
   variable newton_pair delete
-  variable newton_pair index on
+  if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
   variable zblz1 index 49
   variable zblz2 index 15
 post_commands: ! ""
@@ -31,7 +31,7 @@ init_forces: ! |2
     3  6.2372158338858297e-01  2.7149161557212836e-01 -4.8035793806964550e-01
     4 -2.0337936615474277e+00  2.9491894607511560e+00  9.8066478014365177e-01
     5 -1.9807302026626274e+00 -4.1921845197039964e-01 -3.9514999290884223e-01
-    6 -1.0256636650332082e-01  2.3662295416638282e+00  9.0816298775387960e-01
+    6 -1.0256636650332038e-01  2.3662295416638282e+00  9.0816298775387960e-01
     7 -6.0657120592984892e-01 -8.0634286798072863e-01  2.1759740426498744e+00
     8  6.0627276316787593e-01  1.0677577347039506e+00 -1.2887262448970753e+00
     9 -3.0674852805673963e-01 -2.0605633540913679e+00 -2.5500662803249239e+00
@@ -56,7 +56,7 @@ init_forces: ! |2
    28  2.5221087546187970e-01  1.4370172575472946e+00  4.1039332214108297e+00
    29 -2.7893073887365909e+00  7.8106446652879402e-01 -8.2039261846997913e-01
    30 -1.8694503114341463e+00  7.0812686858707219e-01 -9.1751940639239238e-01
-   31 -7.0985766256762606e-01  8.6963471463259756e-01 -7.5188557225015407e-01
+   31 -7.0985766256762606e-01  8.6963471463259845e-01 -7.5188557225015407e-01
    32 -2.4089849337056686e+00  4.0992982351371343e-01 -1.1381600041412354e-01
    33  4.3597028481189950e+00 -2.6773596435480469e+00  3.1791467867699659e+00
    34  5.1607419486495609e-01  1.3141798772668656e-01  8.7023229642897881e-02
diff --git a/unittest/force-styles/tests/manybody-pair-mliap_snap_linear.yaml b/unittest/force-styles/tests/manybody-pair-mliap_snap_linear.yaml
new file mode 100644
index 0000000000..3650405db1
--- /dev/null
+++ b/unittest/force-styles/tests/manybody-pair-mliap_snap_linear.yaml
@@ -0,0 +1,158 @@
+---
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:15 2021
+epsilon: 5e-13
+prerequisites: ! |
+  pair mliap
+  pair zbl
+pre_commands: ! |
+  variable newton_pair delete
+  if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
+post_commands: ! ""
+input_file: in.manybody
+pair_style: hybrid/overlay zbl 4.0 4.8 mliap model linear Ta06A.mliap.model descriptor
+  sna Ta06A.mliap.descriptor
+pair_coeff: ! |
+  1*8 1*8 zbl 73 73
+  * * mliap Ta Ta Ta Ta Ta Ta Ta Ta
+extract: ! ""
+natoms: 64
+init_vdwl: -473.569864629026
+init_coul: 0
+init_stress: ! |2-
+   3.9989504688551500e+02  4.0778136516736993e+02  4.3596322435184823e+02 -2.5242497284339720e+01  1.2811620806363655e+02  2.8644673361821793e+00
+init_forces: ! |2
+    1 -3.7538180163781538e+00  8.8612947043788708e+00  6.7712977816732263e+00
+    2 -7.6696525239232596e+00 -3.7674335682223203e-01 -5.7958054718422760e+00
+    3 -2.9221261341045079e-01 -1.2984917885683813e+00  2.2320440844884399e+00
+    4 -4.7103509354198474e+00  9.2783458784125941e+00  4.3108702582741429e+00
+    5 -2.0331946400488916e+00 -2.9593716047756180e+00 -1.6136351145373196e+00
+    6  1.8086748683348572e+00  4.6479727629048675e+00  3.0425695895915184e-01
+    7 -3.0573043543220644e+00 -4.0575899915120264e+00  1.5283788878527900e+00
+    8  2.7148403621334427e-01  1.3063473238306007e+00 -1.1268098385676173e+00
+    9  5.2043326273129953e-01 -2.9340446386399996e+00 -7.6461969078455834e+00
+   10 -6.2786875145099508e-01  5.6606570005199308e-02 -5.3746300485699576e+00
+   11  8.1946917251451818e+00 -6.7267140406524675e+00  2.5930013855034630e+00
+   12 -1.4328402235895087e+01 -8.0774309292156197e+00 -7.6980199570965677e+00
+   13 -3.2260600618006614e+00  1.3854745225224621e+01 -1.8038061855949390e+00
+   14 -2.9498732270039856e+00  8.5589611530655674e+00  2.0530716609447816e-01
+   15 -8.6349846297038031e+00  9.1996942753987270e+00 -9.5905201240123024e+00
+   16  3.7310502876344778e+00  1.9788328492752776e+00  1.5687925430243098e+01
+   17  5.0755393464331471e+00  6.1278868384113423e+00 -1.0750955741273682e+01
+   18  1.7371660543384140e+00  3.0620693584379239e+00  7.2701166654624991e+00
+   19 -2.9132243097469201e+00 -1.1018213008189437e+00 -2.8349170179881567e+00
+   20 -1.6464048708371479e+01  2.4791517492525559e+00  3.4072780064525732e-01
+   21  3.9250706073854098e+00 -1.0562396695052145e+00 -9.1632104209006702e+00
+   22 -1.5634125465245701e+01  8.9090677007239911e+00 -1.2750204519006148e+01
+   23  2.8936071278420723e+00  5.3816164530412767e+00  7.4597216732837071e+00
+   24  3.1860163425620680e+00  4.7170150104555253e+00  6.3461114127051133e+00
+   25  8.8078411119652245e-01 -1.4554648001614754e+00  1.6812657581308246e+00
+   26 -1.8170871697803546e+00 -3.7700946621067644e-01  6.2457161242680581e-01
+   27  4.3406014531279231e+00 -2.9009678649007267e+00  5.2435008444617139e+00
+   28 -7.0542478046177770e-01  1.0981989037209707e+00  1.3116499712117630e+01
+   29 -6.6151960592236154e+00  1.6410275382967996e+00 -1.0570398181017497e+00
+   30 -3.6949627314218070e+00  2.0505225752289262e+00 -1.5676706969561256e+00
+   31 -3.1645464836586603e+00  3.4678442856969571e-01 -3.0903933004746946e+00
+   32 -7.8831496558114571e+00  4.7917666582558249e-01  8.5821461480119510e-01
+   33  1.0742815926879523e+01 -5.8142728701457189e+00  9.7282423280124952e+00
+   34 -1.3523086688998047e+00 -1.1117518205645105e-01  1.6057041203339644e+00
+   35  2.5212001799950716e+00 -2.2938190564661185e+00  5.7029334689777986e+00
+   36  1.7666626040313700e+00 -4.4698105712986091e+00  2.0563602888032650e-01
+   37 -3.8714388913204467e+00  5.6357721515897250e+00 -6.6078854304621775e+00
+   38  1.4632813171776671e+00 -3.3182377007830244e-01 -8.4412322782161375e-01
+   39  4.1718406489245972e+00 -6.3270387696640586e+00 -1.1208012916569135e+01
+   40  9.5193696695210637e+00 -7.0213638399035432e+00 -1.5692669012530696e+00
+   41  2.4000089474497699e-01  1.0045144396502914e+00 -2.3032449685213630e+00
+   42 -9.4741999244791426e+00 -6.3134658287662750e+00 -3.6928028439517893e+00
+   43  2.7218639962411728e-01 -1.3813634477251096e+01  5.5147832931992291e-01
+   44  8.0196107396135208e+00 -8.1793730426384545e+00  3.5131695854462590e+00
+   45 -1.8910274064701343e-01  3.9137627573846219e+00 -7.4450993876429399e+00
+   46 -3.5282857552811575e+00 -5.1713579630178099e+00  1.2477491203990510e+01
+   47  5.1131478665605341e+00  2.3800985688973459e+00  5.1348001359881970e+00
+   48  2.1755560727357057e+00  2.9996491762493216e+00 -9.9575511910097214e-01
+   49 -2.3978299788760209e+00 -1.2283692236805253e+01 -8.3755937565454435e+00
+   50  3.6161933080447888e+00  5.6291551969069182e+00 -6.9709721613230968e-01
+   51 -3.0166275666360352e+00  1.1037977712957442e+01  8.8691052932904171e+00
+   52  1.2943573147098917e+01 -1.1745909799528654e+01  1.6522312348562508e+01
+   53  5.8389424736085775e+00  7.5295796786576226e+00  5.5403096028203525e+00
+   54  4.6678942858445893e+00 -5.7948610984030058e+00 -4.7138910958393971e+00
+   55  4.9846400582125163e+00 -8.4400769236810902e+00 -6.5776931744173313e+00
+   56 -3.5699586538966939e-02  1.5545384984529795e+00 -5.2139902048630429e+00
+   57  2.1375440189892982e+00 -1.3001299791681296e+00 -8.9740026386466654e-01
+   58  5.2652486142639416e+00 -2.5529130533710997e+00  2.0016357749193905e-01
+   59  9.0343971306644377e+00  4.2302611807585224e+00 -1.8088550980511922e+00
+   60 -5.1586404521695464e+00 -1.5178664164309549e+01 -9.8559725391424795e+00
+   61  9.6892046530364073e-01  3.6493959386458350e+00 -8.3809793809505195e-01
+   62 -6.2693637951458694e+00  5.5593866650560679e+00 -4.0417158962655781e+00
+   63  5.8570431431678962e+00 -6.2896068000076317e+00 -3.8788666930728688e+00
+   64  7.5837965251215369e+00  7.5954689486766096e+00  1.6804021764142011e+01
+run_vdwl: -473.666568306022
+run_coul: 0
+run_stress: ! |2-
+   3.9951053758431499e+02  4.0757094669497650e+02  4.3599209936956868e+02 -2.5012844114476398e+01  1.2751742945242590e+02  3.9821818278564844e+00
+run_forces: ! |2
+    1 -3.7832595710893155e+00  8.8212124103655292e+00  6.7792549500694745e+00
+    2 -7.6693903913873163e+00 -4.4331479267505980e-01 -5.8319844453604492e+00
+    3 -3.5652510811236748e-01 -1.2843261396638010e+00  2.3164336943032460e+00
+    4 -4.6688281400123417e+00  9.2569804046918627e+00  4.2532553525093961e+00
+    5 -2.0698377683688305e+00 -3.0068940885360655e+00 -1.5557558367041349e+00
+    6  1.9121936983089021e+00  4.6485144224151016e+00  3.8302570899366983e-01
+    7 -3.0000564919294019e+00 -3.9598169423628935e+00  1.4730795882443171e+00
+    8  2.2616298546615310e-01  1.3160780554993146e+00 -1.1365737437456360e+00
+    9  4.5475496885290934e-01 -3.0115904820513633e+00 -7.6802788934953448e+00
+   10 -6.5754023848348220e-01  4.3910855294922169e-02 -5.2814927356947416e+00
+   11  8.0870811363765238e+00 -6.6478157150338770e+00  2.5239196033647513e+00
+   12 -1.4266979871278297e+01 -7.9890391049193692e+00 -7.6506348180232058e+00
+   13 -3.0605842642063994e+00  1.3809674690005217e+01 -1.6731082107132822e+00
+   14 -3.0058694850615257e+00  8.5169039650285132e+00  1.8498544937038552e-01
+   15 -8.6057398167379340e+00  9.1431278151038597e+00 -9.5164336499508586e+00
+   16  3.7105123804670184e+00  1.9684880085511294e+00  1.5628485674431591e+01
+   17  5.0446625217738115e+00  6.1086935560886335e+00 -1.0684670022014132e+01
+   18  1.6342572076662352e+00  3.0978003138559700e+00  7.3023410755539730e+00
+   19 -2.9853538081785418e+00 -1.1736228416330263e+00 -2.8772549755196275e+00
+   20 -1.6354717680325663e+01  2.4069036913441169e+00  2.5852528541413577e-01
+   21  3.9596059647558470e+00 -1.1309140461374385e+00 -9.2411865520092746e+00
+   22 -1.5578599385494211e+01  8.8837889458923414e+00 -1.2717012806950681e+01
+   23  2.9286474436436607e+00  5.4115499463398438e+00  7.4875237575502283e+00
+   24  3.2309052666659346e+00  4.6724691716691664e+00  6.3076914533727404e+00
+   25  8.7447853599857761e-01 -1.4447800235404800e+00  1.6369348219913344e+00
+   26 -1.8229284577405889e+00 -3.3721763232208768e-01  6.1531223202321172e-01
+   27  4.3482945496099807e+00 -2.9274873379719288e+00  5.2404893120488989e+00
+   28 -7.6160360457911214e-01  1.1530752576673735e+00  1.3094542130299224e+01
+   29 -6.6257114998810200e+00  1.6523572981586176e+00 -1.0670925651816274e+00
+   30 -3.6586042068050459e+00  2.0111737944853250e+00 -1.5501355511382873e+00
+   31 -3.1601602861552482e+00  3.3256891161094693e-01 -3.0724685917071382e+00
+   32 -7.8275016718590731e+00  4.4236506496773642e-01  8.3868054333668041e-01
+   33  1.0688722918141039e+01 -5.7920158261872583e+00  9.6923706747923646e+00
+   34 -1.3525464452783258e+00 -1.0575652830645854e-01  1.6380965403350563e+00
+   35  2.5193832475087721e+00 -2.2598987796878789e+00  5.6810280412635601e+00
+   36  1.7111787089042565e+00 -4.4473718671663391e+00  9.6398513850121076e-02
+   37 -3.8563809307986823e+00  5.6131073606614059e+00 -6.6177968130852260e+00
+   38  1.5064516388374909e+00 -3.1694753678232956e-01 -8.3526359314898979e-01
+   39  4.1314418694153812e+00 -6.2751004763663678e+00 -1.1210904504268449e+01
+   40  9.5830290785144836e+00 -7.0395435048262769e+00 -1.6267459470122683e+00
+   41  3.1375436243120802e-01  1.0622164383329200e+00 -2.2467935230672076e+00
+   42 -9.4881290346220375e+00 -6.3542967900678029e+00 -3.7436081761319060e+00
+   43  2.2855728522521823e-01 -1.3797673758210431e+01  5.1169123226999269e-01
+   44  8.0135824689800454e+00 -8.1618220152116709e+00  3.4767795780208774e+00
+   45 -2.2793629160624870e-01  3.8533578964252726e+00 -7.3720918772105994e+00
+   46 -3.5217473183911405e+00 -5.1375353430494126e+00  1.2535347493777751e+01
+   47  5.1244898311428937e+00  2.3801653011346930e+00  5.1114297013297003e+00
+   48  2.1906793040748171e+00  3.0345200169741182e+00 -1.0179863236095192e+00
+   49 -2.4788694934316329e+00 -1.2411071815396923e+01 -8.4971983039341392e+00
+   50  3.6569038614206466e+00  5.6055766933888798e+00 -7.2525721879624516e-01
+   51 -3.1071936932427051e+00  1.1143003955179145e+01  8.9003301745210983e+00
+   52  1.2953816665492676e+01 -1.1681525536724189e+01  1.6495289315845085e+01
+   53  5.8923317047264643e+00  7.6559750818830006e+00  5.7413363341910788e+00
+   54  4.6456819257039355e+00 -5.7613868673147293e+00 -4.6785882460677595e+00
+   55  4.9036275837635479e+00 -8.4131355466563491e+00 -6.4652425471547437e+00
+   56 -2.5919766291264371e-02  1.4942725648609447e+00 -5.1846171304946838e+00
+   57  2.1354464802186661e+00 -1.3197172317543322e+00 -8.9084444403811647e-01
+   58  5.2496503717062382e+00 -2.5023030575014631e+00  1.2534239362101771e-01
+   59  9.1088663289515797e+00  4.2501608997098561e+00 -1.8293706034164023e+00
+   60 -5.2377119984886820e+00 -1.5252944642880552e+01 -9.9884309435445626e+00
+   61  9.8418569822230928e-01  3.6718229831397404e+00 -7.9620939417097958e-01
+   62 -6.2529671270584286e+00  5.5348777429740972e+00 -3.9890515783571203e+00
+   63  5.8510809377900035e+00 -6.3420520892802621e+00 -3.9437203585924383e+00
+   64  7.6647749161376320e+00  7.7322248465188412e+00  1.6865884297614787e+01
+...
diff --git a/unittest/force-styles/tests/manybody-pair-mliap_snap_quadratic.yaml b/unittest/force-styles/tests/manybody-pair-mliap_snap_quadratic.yaml
new file mode 100644
index 0000000000..475fc1caac
--- /dev/null
+++ b/unittest/force-styles/tests/manybody-pair-mliap_snap_quadratic.yaml
@@ -0,0 +1,158 @@
+---
+lammps_version: 10 Mar 2021
+date_generated: Wed Mar 24 12:24:38 202
+epsilon: 5e-13
+prerequisites: ! |
+  pair mliap
+  pair zbl
+pre_commands: ! |
+  variable newton_pair delete
+  variable newton_pair index on
+post_commands: ! ""
+input_file: in.manybody
+pair_style: hybrid/overlay zbl 4.0 4.8 mliap model quadratic W.quadratic.mliap.model
+  descriptor sna W.quadratic.mliap.descriptor
+pair_coeff: ! |
+  1*8 1*8 zbl 74 74
+  * * mliap W W W W W W W W
+extract: ! ""
+natoms: 64
+init_vdwl: 310.670038860846
+init_coul: 0
+init_stress: ! |2-
+   5.6259528842196187e+02  5.7316629871796738e+02  5.8790591480137323e+02 -1.8189500835315549e+01  1.3614672500307736e+02  5.6212035897053383e+00
+init_forces: ! |2
+    1 -1.7332406552612252e+00  9.6965139437668633e+00  5.8109280039223741e+00
+    2 -8.4506855506966403e+00  1.7517630868906400e+00 -5.8585143024763751e+00
+    3  1.3067558540335114e+00  2.4533443839399922e+00 -5.3832194918864029e-01
+    4 -5.4997504048583030e+00  8.6507394288895618e+00  3.5210921442144869e+00
+    5 -5.4578004799253836e+00 -3.8166835957403560e+00 -1.9324965001410375e+00
+    6  1.8068295611859355e+00  7.7167110612740411e+00  2.2464754671860354e+00
+    7 -1.4615233556948404e+00 -4.5523205969121312e+00  5.2307165009286525e+00
+    8  1.3470528830761590e+00  1.1150099302890997e+00 -2.4124956929134638e+00
+    9  1.8536678547304528e+00 -5.9192817641183115e+00 -8.9231779770120117e+00
+   10 -1.6830129533144051e+00 -2.0004948002622096e+00 -6.7940188134883588e+00
+   11  9.3899899055663916e+00 -9.6096061996623181e+00  5.4294046031393410e+00
+   12 -1.8440182258152287e+01 -9.1578611598783599e+00 -6.9019373206621033e+00
+   13 -1.4789077352315048e+00  1.6126223605834220e+01 -2.3399418562200816e+00
+   14 -5.1192810384232743e+00  7.8887975887856649e+00  2.7987351355628833e+00
+   15 -1.1432288954023196e+01  1.2052925891647078e+01 -7.6561230955500186e+00
+   16  4.9875199325917112e+00 -7.9756500980837031e-01  1.5348327626794408e+01
+   17  3.0326448198662455e+00  1.0247763080256838e+01 -1.3162357502394531e+01
+   18  1.1912120343158321e+00  3.8795028741303881e+00  9.7535980505837134e+00
+   19 -4.1904376957856400e+00 -3.2045372808825174e+00 -1.1178952155997879e+00
+   20 -2.0524722840954009e+01  1.3584987641399842e+00  1.2643890965526294e+00
+   21  7.8962692301193274e+00  3.0756220916596053e+00 -1.0060035052224105e+01
+   22 -1.6638865872488534e+01  7.3242501928548176e+00 -1.1470088145525292e+01
+   23  3.1098873977160020e+00  8.9978923066815906e+00  7.3796685128197010e+00
+   24  3.7623303590129575e+00  3.9470381598445985e+00  8.3456006313463575e+00
+   25  2.7135762879995773e+00  1.2688233449033359e-01  2.7652325878214103e+00
+   26 -2.5567333671028858e+00 -1.5012729784955012e+00  3.8180756571583805e+00
+   27  5.4933629833598179e+00 -3.5852699914334007e-01  5.6772577899252621e+00
+   28  2.1583223591405485e+00  2.5602854563986126e+00  1.2987493211097293e+01
+   29 -9.3928065614100227e+00  8.1231719788253520e-01 -3.4139694444606663e+00
+   30 -6.5111025810175223e+00  3.9239227943865140e+00 -1.9909323666256402e+00
+   31 -4.5532920832558466e+00  2.9334735012590949e+00 -2.2603005294374805e+00
+   32 -1.1131319171235056e+01  4.0773060096293179e-01  2.3495354245782185e-01
+   33  1.1946312975015427e+01 -4.8997346173109610e+00  8.5135451343035555e+00
+   34  2.2567306848110924e-01 -9.7924723339198039e-01  1.7583322195512454e+00
+   35  2.8580692192724184e+00 -9.9224668537616911e-01  8.1615215594264985e+00
+   36 -9.5804648131257442e-02 -6.2355391184959963e+00 -1.1533359083409473e+00
+   37 -5.1866584177272408e+00  5.2276382338316552e+00 -9.4551207183301855e+00
+   38 -1.1543907922565189e+00 -1.2217116705851163e+00  7.8535042419588308e-01
+   39  7.5764294215464227e+00 -4.6563914581780939e+00 -1.4559998851452969e+01
+   40  1.1962426631242364e+01 -6.5095442931054395e+00 -3.2593809840204688e+00
+   41  4.2161422225881529e-01 -1.4729246940628351e+00 -4.8653082075157528e+00
+   42 -1.2872945210845128e+01 -6.7834573750437004e+00 -6.3019087398505946e-01
+   43  2.5785048972790117e+00 -1.6923099420445759e+01 -1.3360019377139212e+00
+   44  1.2291023950270986e+01 -1.2191603864766963e+01  2.7304006094143318e+00
+   45 -1.2398099447130371e+00  5.0658390044921555e+00 -9.2322482748129762e+00
+   46 -1.4311260929166141e+00 -5.6910264552445193e+00  1.3277999978308035e+01
+   47  6.2057343183031417e+00  3.7310981833648289e+00  4.8205098133270914e+00
+   48  3.3963650236743295e+00  2.0831245825926228e+00 -1.2673031459768591e+00
+   49 -1.8543360773247199e+00 -1.3380317233196116e+01 -8.4112300152561250e+00
+   50 -1.9920275269520710e-01  7.0107508582593869e+00 -2.6708325452002271e+00
+   51 -9.3660629689657249e-01  1.1809167034995344e+01  9.8986119959157612e+00
+   52  1.2220659999225337e+01 -1.2024509026677922e+01  1.4962970527017067e+01
+   53  7.4348387428600198e+00  7.7548706874243649e+00  4.1933368746931752e+00
+   54  7.0105713161150085e+00 -7.7007180274608169e+00 -6.5961935960226112e+00
+   55  3.2473798770902653e+00 -9.0385173613511878e+00 -8.5508326243716120e+00
+   56  4.2348804882267466e-01  4.3169490550492495e-01 -5.3478203134943731e+00
+   57  3.5009508489349979e+00 -3.3027079935021968e+00 -2.1184761311459956e+00
+   58  9.2468424036384231e+00 -4.5181490794556876e+00  2.4559890235342761e+00
+   59  9.9448793924013952e+00  4.5973129034833260e+00 -2.2322113512955504e+00
+   60 -3.6986806985028280e+00 -1.7543528229443428e+01 -1.0133821358926038e+01
+   61 -2.2233420196353229e+00  6.0781304306653574e+00 -1.8495331839082056e+00
+   62 -1.2719363808848012e+01  8.6073749589883608e+00 -4.9797073704539283e+00
+   63  7.9457470990016770e+00 -9.7673000016796276e+00 -4.3317841246475552e-01
+   64  9.3812874011747454e+00  7.3062141638106093e+00  2.1744814847410481e+01
+run_vdwl: 310.495392494539
+run_coul: 0
+run_stress: ! |2-
+   5.6245390685235475e+02  5.7310155923142815e+02  5.8811705982147669e+02 -1.8382792415481248e+01  1.3530908723557451e+02  6.7996805811527254e+00
+run_forces: ! |2
+    1 -1.7474911328125362e+00  9.6453508706584969e+00  5.8264070485591564e+00
+    2 -8.4157283593600489e+00  1.6574874271599898e+00 -5.8310589262897814e+00
+    3  1.2088949261773574e+00  2.4669650164003505e+00 -4.1375090165872641e-01
+    4 -5.4649039359012761e+00  8.6435152499830856e+00  3.4462094837625115e+00
+    5 -5.4958328716797862e+00 -3.8484174335646353e+00 -1.8816778997456991e+00
+    6  1.9551787223560284e+00  7.7494231202147503e+00  2.2973472684776728e+00
+    7 -1.4123397167898091e+00 -4.4576559389423105e+00  5.1606908467828738e+00
+    8  1.3003903361118314e+00  1.1090418970773539e+00 -2.4122402377787160e+00
+    9  1.7752795626830657e+00 -5.9789440759859360e+00 -8.9434548975396595e+00
+   10 -1.7012447055310522e+00 -1.9935230569531357e+00 -6.6673307006625988e+00
+   11  9.2689566064779427e+00 -9.5287746372607316e+00  5.4104731087638704e+00
+   12 -1.8405278855921495e+01 -9.0991584859228194e+00 -6.8488708319775853e+00
+   13 -1.2996763830273808e+00  1.6069530823653931e+01 -2.2707313142490793e+00
+   14 -5.1882033738262070e+00  7.8832636277485548e+00  2.7916487158318102e+00
+   15 -1.1433449800945827e+01  1.2015094164432849e+01 -7.5825275115016781e+00
+   16  4.9454676036434462e+00 -7.8102971145205025e-01  1.5266194219606220e+01
+   17  3.0052148409052588e+00  1.0222703724442866e+01 -1.3093555057589381e+01
+   18  1.0836570454713836e+00  3.9100837051064552e+00  9.7948718675854156e+00
+   19 -4.2707464401127355e+00 -3.2934173316232527e+00 -1.1211010156027728e+00
+   20 -2.0392897715847305e+01  1.3054265260795233e+00  1.1968830911637141e+00
+   21  7.9027972563135283e+00  2.9933448022464120e+00 -1.0141811195436880e+01
+   22 -1.6575655480795024e+01  7.3026015885081472e+00 -1.1453084247555879e+01
+   23  3.1438035132341287e+00  9.0208182590437627e+00  7.4001520562013852e+00
+   24  3.8345333002034385e+00  3.8688922268567087e+00  8.2635479168723016e+00
+   25  2.6893003750410522e+00  1.3495734265712933e-01  2.6770556576379549e+00
+   26 -2.5895248886874898e+00 -1.4293305889359713e+00  3.8291245405081260e+00
+   27  5.5060054332311656e+00 -4.1092061919393136e-01  5.6759895801356688e+00
+   28  2.1307408306936098e+00  2.6175526554889608e+00  1.2958660769748445e+01
+   29 -9.3633952447569087e+00  8.2665579439215930e-01 -3.4012747321257448e+00
+   30 -6.4533544693943297e+00  3.8387646522939547e+00 -2.0200114390690862e+00
+   31 -4.5312579127038672e+00  2.9434281499085380e+00 -2.2589125870011584e+00
+   32 -1.1081437585586908e+01  3.5221507626974347e-01  1.7034641632139044e-01
+   33  1.1876109082707279e+01 -4.8655564590595244e+00  8.4901635945810785e+00
+   34  1.9834861495951994e-01 -9.7867922827610787e-01  1.7689988369185765e+00
+   35  2.8755972285806117e+00 -9.4201232104253185e-01  8.1427329437299605e+00
+   36 -1.7696676342095063e-01 -6.2050030582426956e+00 -1.2610314329006926e+00
+   37 -5.1523185432926066e+00  5.1647495629610471e+00 -9.4596116018450456e+00
+   38 -1.0982182558331921e+00 -1.1973914898033993e+00  8.2357032136004271e-01
+   39  7.5153819798537249e+00 -4.6353686206926801e+00 -1.4561478300809743e+01
+   40  1.2018485301986439e+01 -6.4889114819969862e+00 -3.3179507002516861e+00
+   41  5.3906537639254815e-01 -1.3597164515464635e+00 -4.7572664553057376e+00
+   42 -1.2853367469523606e+01 -6.8243263403454719e+00 -7.0954222980753212e-01
+   43  2.5285681786651231e+00 -1.6882295131334587e+01 -1.3986624925913076e+00
+   44  1.2309710907856807e+01 -1.2175400941985238e+01  2.6677164515852514e+00
+   45 -1.3287685848983446e+00  4.9721749381786715e+00 -9.1534484515246355e+00
+   46 -1.4302864380872948e+00 -5.6407929749476793e+00  1.3337675572559966e+01
+   47  6.2320161927247124e+00  3.7264499027617033e+00  4.8100453121557578e+00
+   48  3.4140183611989756e+00  2.1640838168269934e+00 -1.2936781336070275e+00
+   49 -1.9593115645555264e+00 -1.3493991739193522e+01 -8.5023532432195843e+00
+   50 -1.6811489988289596e-01  6.9681072464297396e+00 -2.7188888125967106e+00
+   51 -1.0469270161190001e+00  1.1884430462587432e+01  9.9090099481589125e+00
+   52  1.2258922313552624e+01 -1.1933013587721307e+01  1.4931067313457525e+01
+   53  7.4707442724281288e+00  7.8432472024360917e+00  4.3940747538426654e+00
+   54  6.9725677862692397e+00 -7.6678940689959383e+00 -6.5509217426800008e+00
+   55  3.1754349262716173e+00 -9.0126325358351416e+00 -8.4265432974728931e+00
+   56  4.0310136221619780e-01  3.3628916654912500e-01 -5.3158911291318605e+00
+   57  3.5009222797756716e+00 -3.3989600099867601e+00 -2.1369392158489036e+00
+   58  9.2532114410873234e+00 -4.4437952950838877e+00  2.3641140155667579e+00
+   59  1.0015845748025313e+01  4.6123938091542342e+00 -2.2569748666852796e+00
+   60 -3.7800808893756161e+00 -1.7584651166860183e+01 -1.0234679510276377e+01
+   61 -2.1980530287652753e+00  6.1071583911470810e+00 -1.7912415049492632e+00
+   62 -1.2705161798029133e+01  8.5765301471185520e+00 -4.9056271749898661e+00
+   63  7.9321561763633355e+00 -9.8033451737328594e+00 -4.9729640856821433e-01
+   64  9.4795662420049851e+00  7.4221786097433808e+00  2.1786648548971794e+01
+...
diff --git a/unittest/force-styles/tests/manybody-pair-nb3b_harmonic.yaml b/unittest/force-styles/tests/manybody-pair-nb3b_harmonic.yaml
index 270af90180..1eef3f085b 100644
--- a/unittest/force-styles/tests/manybody-pair-nb3b_harmonic.yaml
+++ b/unittest/force-styles/tests/manybody-pair-nb3b_harmonic.yaml
@@ -1,12 +1,12 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:31 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:17 2021
 epsilon: 1e-12
 prerequisites: ! |
   pair nb3b/harmonic
 pre_commands: ! |
   variable newton_pair delete
-  variable newton_pair index on
+  if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
   variable units delete
   variable units index real
 post_commands: ! |
diff --git a/unittest/force-styles/tests/manybody-pair-polymorphic_sw.yaml b/unittest/force-styles/tests/manybody-pair-polymorphic_sw.yaml
index 18a2e85c7c..c06d51d907 100644
--- a/unittest/force-styles/tests/manybody-pair-polymorphic_sw.yaml
+++ b/unittest/force-styles/tests/manybody-pair-polymorphic_sw.yaml
@@ -1,12 +1,12 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:31 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:17 2021
 epsilon: 4e-12
 prerequisites: ! |
   pair polymorphic
 pre_commands: ! |
   variable newton_pair delete
-  variable newton_pair index on
+  if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! |
   change_box all x final 0 9.8 y final 0 9.8 z final 0 9.8
 input_file: in.manybody
diff --git a/unittest/force-styles/tests/manybody-pair-polymorphic_tersoff.yaml b/unittest/force-styles/tests/manybody-pair-polymorphic_tersoff.yaml
index 3fc38561f6..b45c0e4295 100644
--- a/unittest/force-styles/tests/manybody-pair-polymorphic_tersoff.yaml
+++ b/unittest/force-styles/tests/manybody-pair-polymorphic_tersoff.yaml
@@ -1,12 +1,12 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:31 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:17 2021
 epsilon: 1e-11
 prerequisites: ! |
   pair polymorphic
 pre_commands: ! |
   variable newton_pair delete
-  variable newton_pair index on
+  if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! |
   change_box all x final 0 9.9 y final 0 9.9 z final 0 9.9
 input_file: in.manybody
diff --git a/unittest/force-styles/tests/manybody-pair-rebo.yaml b/unittest/force-styles/tests/manybody-pair-rebo.yaml
index 1a961837ad..2e07aad8d6 100644
--- a/unittest/force-styles/tests/manybody-pair-rebo.yaml
+++ b/unittest/force-styles/tests/manybody-pair-rebo.yaml
@@ -1,12 +1,13 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:31 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:18 2021
 epsilon: 1e-07
+skip_tests: intel
 prerequisites: ! |
   pair rebo
 pre_commands: ! |
   variable newton_pair delete
-  variable newton_pair index on
+  if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! ""
 input_file: in.airebo
 pair_style: rebo
diff --git a/unittest/force-styles/tests/manybody-pair-snap.yaml b/unittest/force-styles/tests/manybody-pair-snap.yaml
index 8fac28201f..139d1b94d0 100644
--- a/unittest/force-styles/tests/manybody-pair-snap.yaml
+++ b/unittest/force-styles/tests/manybody-pair-snap.yaml
@@ -1,13 +1,13 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:31 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:18 2021
 epsilon: 5e-13
 prerequisites: ! |
   pair snap
   pair zbl
 pre_commands: ! |
   variable newton_pair delete
-  variable newton_pair index on
+  if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! ""
 input_file: in.manybody
 pair_style: hybrid/overlay zbl 4.0 4.8 snap
@@ -19,7 +19,7 @@ natoms: 64
 init_vdwl: -473.569864629026
 init_coul: 0
 init_stress: ! |2-
-   3.9989504688551500e+02  4.0778136516736993e+02  4.3596322435184845e+02 -2.5242497284339720e+01  1.2811620806363655e+02  2.8644673361821793e+00
+   3.9989504688551500e+02  4.0778136516736993e+02  4.3596322435184823e+02 -2.5242497284339720e+01  1.2811620806363655e+02  2.8644673361821793e+00
 init_forces: ! |2
     1 -3.7538180163781538e+00  8.8612947043788708e+00  6.7712977816732263e+00
     2 -7.6696525239232596e+00 -3.7674335682223203e-01 -5.7958054718422760e+00
@@ -27,7 +27,7 @@ init_forces: ! |2
     4 -4.7103509354198474e+00  9.2783458784125941e+00  4.3108702582741429e+00
     5 -2.0331946400488916e+00 -2.9593716047756180e+00 -1.6136351145373196e+00
     6  1.8086748683348572e+00  4.6479727629048675e+00  3.0425695895915184e-01
-    7 -3.0573043543220644e+00 -4.0575899915120281e+00  1.5283788878527900e+00
+    7 -3.0573043543220644e+00 -4.0575899915120264e+00  1.5283788878527900e+00
     8  2.7148403621334427e-01  1.3063473238306007e+00 -1.1268098385676173e+00
     9  5.2043326273129953e-01 -2.9340446386399996e+00 -7.6461969078455834e+00
    10 -6.2786875145099508e-01  5.6606570005199308e-02 -5.3746300485699576e+00
@@ -63,11 +63,11 @@ init_forces: ! |2
    40  9.5193696695210637e+00 -7.0213638399035432e+00 -1.5692669012530696e+00
    41  2.4000089474497699e-01  1.0045144396502914e+00 -2.3032449685213630e+00
    42 -9.4741999244791426e+00 -6.3134658287662750e+00 -3.6928028439517893e+00
-   43  2.7218639962411773e-01 -1.3813634477251096e+01  5.5147832931992202e-01
+   43  2.7218639962411728e-01 -1.3813634477251096e+01  5.5147832931992291e-01
    44  8.0196107396135208e+00 -8.1793730426384545e+00  3.5131695854462590e+00
    45 -1.8910274064701343e-01  3.9137627573846219e+00 -7.4450993876429399e+00
    46 -3.5282857552811575e+00 -5.1713579630178099e+00  1.2477491203990510e+01
-   47  5.1131478665605341e+00  2.3800985688973468e+00  5.1348001359881987e+00
+   47  5.1131478665605341e+00  2.3800985688973459e+00  5.1348001359881970e+00
    48  2.1755560727357057e+00  2.9996491762493216e+00 -9.9575511910097214e-01
    49 -2.3978299788760209e+00 -1.2283692236805253e+01 -8.3755937565454435e+00
    50  3.6161933080447888e+00  5.6291551969069182e+00 -6.9709721613230968e-01
diff --git a/unittest/force-styles/tests/manybody-pair-snap_chem.yaml b/unittest/force-styles/tests/manybody-pair-snap_chem.yaml
index b1816e1e3a..39d2abd804 100644
--- a/unittest/force-styles/tests/manybody-pair-snap_chem.yaml
+++ b/unittest/force-styles/tests/manybody-pair-snap_chem.yaml
@@ -1,13 +1,13 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:32 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:18 2021
 epsilon: 5e-13
 prerequisites: ! |
   pair snap
   pair zbl
 pre_commands: ! |
   variable newton_pair delete
-  variable newton_pair index on
+  if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! ""
 input_file: in.manybody
 pair_style: hybrid/overlay zbl 4.0 4.2 snap
@@ -28,7 +28,7 @@ init_forces: ! |2
     3  6.2372158338858297e-01  2.7149161557212836e-01 -4.8035793806964550e-01
     4 -2.0337936615474277e+00  2.9491894607511560e+00  9.8066478014365177e-01
     5 -1.9807302026626274e+00 -4.1921845197039964e-01 -3.9514999290884223e-01
-    6 -1.0256636650332082e-01  2.3662295416638282e+00  9.0816298775387960e-01
+    6 -1.0256636650332038e-01  2.3662295416638282e+00  9.0816298775387960e-01
     7 -6.0657120592984892e-01 -8.0634286798072863e-01  2.1759740426498744e+00
     8  6.0627276316787593e-01  1.0677577347039506e+00 -1.2887262448970753e+00
     9 -3.0674852805673963e-01 -2.0605633540913679e+00 -2.5500662803249239e+00
@@ -53,7 +53,7 @@ init_forces: ! |2
    28  2.5221087546187970e-01  1.4370172575472946e+00  4.1039332214108297e+00
    29 -2.7893073887365909e+00  7.8106446652879402e-01 -8.2039261846997913e-01
    30 -1.8694503114341463e+00  7.0812686858707219e-01 -9.1751940639239238e-01
-   31 -7.0985766256762606e-01  8.6963471463259756e-01 -7.5188557225015407e-01
+   31 -7.0985766256762606e-01  8.6963471463259845e-01 -7.5188557225015407e-01
    32 -2.4089849337056686e+00  4.0992982351371343e-01 -1.1381600041412354e-01
    33  4.3597028481189950e+00 -2.6773596435480469e+00  3.1791467867699659e+00
    34  5.1607419486495609e-01  1.3141798772668656e-01  8.7023229642897881e-02
diff --git a/unittest/force-styles/tests/manybody-pair-sw-multi.yaml b/unittest/force-styles/tests/manybody-pair-sw-multi.yaml
index 883fb81b43..a1be280af9 100644
--- a/unittest/force-styles/tests/manybody-pair-sw-multi.yaml
+++ b/unittest/force-styles/tests/manybody-pair-sw-multi.yaml
@@ -1,12 +1,12 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:32 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:19 2021
 epsilon: 2e-08
 prerequisites: ! |
   pair sw
 pre_commands: ! |
   variable newton_pair delete
-  variable newton_pair index on
+  if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! ""
 input_file: in.manybody
 pair_style: sw
diff --git a/unittest/force-styles/tests/manybody-pair-sw.yaml b/unittest/force-styles/tests/manybody-pair-sw.yaml
index cbd02982ef..92ac300c40 100644
--- a/unittest/force-styles/tests/manybody-pair-sw.yaml
+++ b/unittest/force-styles/tests/manybody-pair-sw.yaml
@@ -1,12 +1,12 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:32 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:19 2021
 epsilon: 1e-10
 prerequisites: ! |
   pair sw
 pre_commands: ! |
   variable newton_pair delete
-  variable newton_pair index on
+  if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! ""
 input_file: in.manybody
 pair_style: sw
diff --git a/unittest/force-styles/tests/manybody-pair-tersoff.yaml b/unittest/force-styles/tests/manybody-pair-tersoff.yaml
index 888826cf76..7626e4e5de 100644
--- a/unittest/force-styles/tests/manybody-pair-tersoff.yaml
+++ b/unittest/force-styles/tests/manybody-pair-tersoff.yaml
@@ -1,12 +1,13 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:32 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:20 2021
 epsilon: 5e-13
+skip_tests: gpu
 prerequisites: ! |
   pair tersoff
 pre_commands: ! |
   variable newton_pair delete
-  variable newton_pair index on
+  if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! ""
 input_file: in.manybody
 pair_style: tersoff
@@ -17,139 +18,139 @@ natoms: 64
 init_vdwl: -163.150573313048
 init_coul: 0
 init_stress: ! |-
-  -5.4897530176832697e+02 -5.4663450719170669e+02 -5.6139257517016426e+02 -1.4199304590474418e+01 -1.3994570965097115e+01  5.4389605871425246e+01
+  -5.4897530176832686e+02 -5.4663450719170669e+02 -5.6139257517016438e+02 -1.4199304590474304e+01 -1.3994570965097115e+01  5.4389605871425204e+01
 init_forces: ! |2
-    1 -8.1912892931149894e+00  7.5887354282236608e-01 -1.2625078865710950e+00
+    1 -8.1912892931149894e+00  7.5887354282236519e-01 -1.2625078865710941e+00
     2  2.9602498712671452e+00 -1.0588320544842651e+01  1.1519772530615358e+00
-    3  1.9949098978773105e-01  3.3201790603073089e+00 -1.2360541799328186e+00
-    4  7.6414578298653435e-01  4.0213523942979013e-01  9.4797175075936373e+00
+    3  1.9949098978772928e-01  3.3201790603073089e+00 -1.2360541799328195e+00
+    4  7.6414578298653524e-01  4.0213523942979190e-01  9.4797175075936355e+00
     5  4.1945116087801502e+00  4.0211675202040693e+00  6.4807220477828054e+00
-    6  6.6450126498528483e+00 -3.3655099236048991e+00  2.4183675473801021e+00
-    7 -4.5091473605325696e+00 -7.7672528121795326e+00 -5.4811778043718888e+00
-    8 -3.4780857052968415e+00 -4.5196373264239198e-01 -3.4348484485387509e-01
-    9 -1.3829126879378810e+01  3.3400779631917277e-01  8.3332691135051706e-01
-   10 -4.6448721480660096e+00  2.1918975237587448e+00 -4.2071718234681317e+00
-   11  2.7312864224296671e+00  4.0287946263367500e+00  8.9204658499239251e+00
+    6  6.6450126498528475e+00 -3.3655099236048982e+00  2.4183675473801003e+00
+    7 -4.5091473605325678e+00 -7.7672528121795308e+00 -5.4811778043718888e+00
+    8 -3.4780857052968406e+00 -4.5196373264239553e-01 -3.4348484485387243e-01
+    9 -1.3829126879378810e+01  3.3400779631917366e-01  8.3332691135051618e-01
+   10 -4.6448721480660113e+00  2.1918975237587466e+00 -4.2071718234681317e+00
+   11  2.7312864224296662e+00  4.0287946263367500e+00  8.9204658499239251e+00
    12  7.8751891700625904e+00 -7.7186307214801797e+00 -5.2791439019701114e+00
-   13 -1.5858309992357273e+00 -2.3812819396093934e+00  1.2460555338797787e+00
-   14  6.2686278379542264e+00  2.5996877962621214e+00 -7.3065539727817423e+00
+   13 -1.5858309992357265e+00 -2.3812819396093947e+00  1.2460555338797792e+00
+   14  6.2686278379542255e+00  2.5996877962621214e+00 -7.3065539727817423e+00
    15 -4.3326311771962445e-02 -6.0170386352470562e-01 -1.0129825989425537e+01
    16 -7.2727057172127685e+00  6.4043826683606628e+00  3.5171698455744105e+00
    17  9.5539951969070547e+00  2.6379654076395345e+00  5.0065343169077945e+00
-   18 -3.9214285985710289e+00 -3.3891469739812172e+00  3.2978277630465125e+00
+   18 -3.9214285985710298e+00 -3.3891469739812190e+00  3.2978277630465143e+00
    19  5.2752276712922141e-01 -5.0346196994826009e+00 -7.2649963109726121e+00
    20  3.3539383489473220e+00 -3.4277977518290026e-01  5.8115196917869794e-01
-   21 -3.2053627402696465e+00 -9.8463742292726408e+00  1.2907611413251274e+00
+   21 -3.2053627402696447e+00 -9.8463742292726408e+00  1.2907611413251265e+00
    22  7.4683659037949859e+00  5.0663391168235794e+00 -7.7210795150894302e+00
    23  7.0209510094956986e+00 -8.2134652397570367e+00  4.8499600596081835e+00
    24  4.1068542205309111e+00  7.3847751157925199e+00  2.2530249788791874e+00
-   25 -3.9317998834815548e+00 -2.5156019711898603e+00 -7.5848748129221573e+00
+   25 -3.9317998834815540e+00 -2.5156019711898585e+00 -7.5848748129221573e+00
    26  9.6130868394163904e-01  4.2613891391897135e-01 -6.2159492546416457e+00
    27  3.1192079889978230e+00 -6.5362208060545628e+00  1.2268964071865918e+00
-   28 -6.0381257391328775e+00 -5.1923165377355414e+00  2.9595508172547853e+00
+   28 -6.0381257391328775e+00 -5.1923165377355396e+00  2.9595508172547853e+00
    29  3.6213632449475486e+00  7.9953345033105618e+00 -2.4577107962677385e+00
-   30  9.3099853021452930e+00 -4.1372759628053686e+00  2.4543788703785023e+00
-   31  7.3989572826939201e+00 -4.1718610802469280e+00 -8.0314138211966313e-01
-   32  7.4385441920429161e+00  4.0458707919489969e+00 -3.4391127020935182e+00
+   30  9.3099853021452930e+00 -4.1372759628053686e+00  2.4543788703785041e+00
+   31  7.3989572826939192e+00 -4.1718610802469271e+00 -8.0314138211966402e-01
+   32  7.4385441920429178e+00  4.0458707919489978e+00 -3.4391127020935190e+00
    33 -7.6856588792542304e+00 -5.2818796645272048e+00  4.5261033372808726e+00
    34  1.4341383089365500e-02  1.9309480517379565e+00 -5.5943902542352966e+00
-   35 -2.0808410967907274e+00 -1.0280592113229023e+01  5.1428946976574741e-01
-   36 -8.8183779521306405e-01  9.8684615667595459e+00 -4.8109031519057527e-01
+   35 -2.0808410967907278e+00 -1.0280592113229023e+01  5.1428946976574741e-01
+   36 -8.8183779521306316e-01  9.8684615667595441e+00 -4.8109031519057349e-01
    37 -2.2686352055426395e+00  2.1331123333755340e+00  5.6453425235790373e+00
-   38 -3.1134845125038391e-01  5.3227665374006232e+00 -2.1683540213154733e+00
+   38 -3.1134845125038391e-01  5.3227665374006232e+00 -2.1683540213154724e+00
    39  6.2802359097693028e+00 -4.4534617586305956e+00  8.8595185494148723e+00
    40 -2.3301691419577937e+00 -3.2758785270630066e+00 -5.7819201702562930e+00
    41 -5.9529127476328636e-01  2.1159296355895192e+00  8.6146423556989973e+00
    42  5.9189513497850648e+00 -2.5092333558200637e+00 -5.1879957283630036e+00
    43 -3.9541467863883950e-01  1.7167882940314338e+00  1.2472048975129875e+00
-   44  9.0533839182766673e-01  3.1947228611599816e+00  1.2778052286326369e+01
+   44  9.0533839182766673e-01  3.1947228611599812e+00  1.2778052286326369e+01
    45 -7.2126726281236007e+00  4.8416302234272584e+00 -4.7112146424964925e+00
    46 -7.1816028879383049e+00  6.7619490219881930e+00  3.7606013072495070e+00
    47  4.7420508215326551e-01  2.6438079361177045e+00  9.3458736364390571e+00
-   48 -9.3992570471024575e+00 -7.2012852783004933e+00  5.3036194512231303e+00
-   49 -5.5873879559778343e+00  7.7963293184336617e+00 -5.6221041743396887e+00
-   50  6.8601963794059770e+00 -2.4660866715270968e+00 -1.6122667028154534e+00
+   48 -9.3992570471024592e+00 -7.2012852783004915e+00  5.3036194512231321e+00
+   49 -5.5873879559778334e+00  7.7963293184336617e+00 -5.6221041743396896e+00
+   50  6.8601963794059770e+00 -2.4660866715270973e+00 -1.6122667028154529e+00
    51 -1.0615369098452508e+01 -1.1947069593051742e+00 -2.4754931735718033e+00
-   52 -1.0276441993468604e+00  1.2386128581162801e+00  2.7418262118600261e+00
-   53  3.0404706830256303e+00  1.2330889276234737e-01  1.0538693274614536e+01
-   54  2.1362122614980152e+00  3.4829232055967774e+00 -1.0358441996855289e+01
+   52 -1.0276441993468604e+00  1.2386128581162805e+00  2.7418262118600252e+00
+   53  3.0404706830256303e+00  1.2330889276234826e-01  1.0538693274614536e+01
+   54  2.1362122614980152e+00  3.4829232055967783e+00 -1.0358441996855289e+01
    55  1.1299172592074738e+01  7.6545677558556874e-02 -3.9336839343099766e-01
-   56 -8.4664025172925417e-01  4.2930578794119461e+00  2.5997052919321426e+00
-   57 -3.9059207579783326e+00  1.0936390766210906e+01  2.4937931794373531e+00
-   58 -9.2443531485287878e+00 -2.8306427796695184e+00  4.3004542463117321e+00
-   59  6.4468827293851163e+00  6.7385166803754615e+00 -8.2413070730835223e+00
-   60 -6.2782603157083186e+00  8.1725418209406957e+00 -4.4584633713007520e+00
-   61 -2.3223903213770005e+00 -1.3559332411250972e+01  2.2972608899644109e-01
-   62  3.0202286274163948e+00 -5.8173499219835723e-02  3.7893096308014718e-01
-   63 -6.1967102136017562e+00 -4.9695212866018759e+00 -5.2998409387882619e+00
-   64  5.1027628612149876e+00  5.3292269345077372e+00 -8.7272297575101980e+00
+   56 -8.4664025172925506e-01  4.2930578794119478e+00  2.5997052919321426e+00
+   57 -3.9059207579783344e+00  1.0936390766210904e+01  2.4937931794373522e+00
+   58 -9.2443531485287860e+00 -2.8306427796695193e+00  4.3004542463117339e+00
+   59  6.4468827293851172e+00  6.7385166803754579e+00 -8.2413070730835241e+00
+   60 -6.2782603157083186e+00  8.1725418209406975e+00 -4.4584633713007520e+00
+   61 -2.3223903213769987e+00 -1.3559332411250972e+01  2.2972608899644109e-01
+   62  3.0202286274163956e+00 -5.8173499219836611e-02  3.7893096308014762e-01
+   63 -6.1967102136017562e+00 -4.9695212866018759e+00 -5.2998409387882637e+00
+   64  5.1027628612149876e+00  5.3292269345077354e+00 -8.7272297575101980e+00
 run_vdwl: -163.22666341025
 run_coul: 0
 run_stress: ! |-
-  -5.4984932084942841e+02 -5.4747825264498317e+02 -5.6218018236834973e+02 -1.3192159297195820e+01 -1.3022347931562763e+01  5.4632816484748133e+01
+  -5.4984932084942841e+02 -5.4747825264498306e+02 -5.6218018236834973e+02 -1.3192159297195806e+01 -1.3022347931562834e+01  5.4632816484748162e+01
 run_forces: ! |2
-    1 -8.2294707224958152e+00  6.6415559858223139e-01 -1.2477806420252646e+00
+    1 -8.2294707224958170e+00  6.6415559858223139e-01 -1.2477806420252637e+00
     2  2.9539163722155473e+00 -1.0567305774620989e+01  1.1661560767930856e+00
-    3  3.3196144058788746e-01  3.1584903320856981e+00 -1.3990995807552162e+00
+    3  3.3196144058788657e-01  3.1584903320856998e+00 -1.3990995807552162e+00
     4  9.5391741269238572e-01  3.7826565316552063e-01  9.5055318246309355e+00
     5  4.1639673516102560e+00  3.9705390785870254e+00  6.5682616368294298e+00
-    6  6.6727168421938297e+00 -3.6374343121692387e+00  2.7114260395938978e+00
+    6  6.6727168421938305e+00 -3.6374343121692396e+00  2.7114260395938996e+00
     7 -4.2186566599771531e+00 -7.5833932377224995e+00 -5.5693511180213600e+00
     8 -3.4319560756454162e+00 -3.6671624646345102e-01 -4.2144329130681235e-01
-    9 -1.3812189315006259e+01  3.4080905711091208e-01  8.0596405315020814e-01
+    9 -1.3812189315006256e+01  3.4080905711091386e-01  8.0596405315020725e-01
    10 -4.7413720402957606e+00  1.8126358752434710e+00 -4.0849671973917960e+00
-   11  2.8522718591694503e+00  4.0370796861985419e+00  8.7789881157941547e+00
-   12  7.8506807861755989e+00 -7.6881532723047741e+00 -5.2541140686568868e+00
+   11  2.8522718591694511e+00  4.0370796861985419e+00  8.7789881157941547e+00
+   12  7.8506807861755981e+00 -7.6881532723047723e+00 -5.2541140686568850e+00
    13 -1.6686186680304886e+00 -2.2717282650628912e+00  1.3414761770932502e+00
-   14  6.2566177844507571e+00  2.6175790060871655e+00 -7.3109911007315738e+00
-   15 -3.5512488500033967e-02 -6.0325420556797837e-01 -1.0115277456055301e+01
-   16 -7.2839584328751013e+00  6.4191562141574678e+00  3.5013328184702615e+00
-   17  9.5592981582460510e+00  2.7178395190361959e+00  5.0809557506572265e+00
-   18 -3.8846765196129365e+00 -3.3430991646140935e+00  3.2802508011790628e+00
-   19  6.2772117004625883e-01 -4.8514804166047600e+00 -7.4198875094560055e+00
+   14  6.2566177844507562e+00  2.6175790060871664e+00 -7.3109911007315747e+00
+   15 -3.5512488500034856e-02 -6.0325420556797837e-01 -1.0115277456055301e+01
+   16 -7.2839584328751013e+00  6.4191562141574661e+00  3.5013328184702623e+00
+   17  9.5592981582460510e+00  2.7178395190361972e+00  5.0809557506572265e+00
+   18 -3.8846765196129374e+00 -3.3430991646140935e+00  3.2802508011790645e+00
+   19  6.2772117004626016e-01 -4.8514804166047609e+00 -7.4198875094560055e+00
    20  3.3548741544632952e+00 -3.5511160096009542e-01  5.8901206194143274e-01
-   21 -3.2206639942859443e+00 -9.9286364065253387e+00  1.2785694915312740e+00
+   21 -3.2206639942859443e+00 -9.9286364065253387e+00  1.2785694915312722e+00
    22  7.4555159259077692e+00  5.0895617896923415e+00 -7.7346439701625966e+00
    23  7.0720409003383446e+00 -8.2326782144613713e+00  4.8999576462066763e+00
-   24  3.8539038122551608e+00  7.6168833469064579e+00  2.3557227019554334e+00
-   25 -3.9459081317767222e+00 -2.5213387528679223e+00 -7.4689143550869241e+00
-   26  1.0113873219042404e+00  1.7546259377383389e-01 -6.2594150246692672e+00
-   27  3.1808032047272534e+00 -6.5432302930946378e+00  1.2618305054207626e+00
+   24  3.8539038122551625e+00  7.6168833469064543e+00  2.3557227019554343e+00
+   25 -3.9459081317767231e+00 -2.5213387528679232e+00 -7.4689143550869241e+00
+   26  1.0113873219042380e+00  1.7546259377383627e-01 -6.2594150246692681e+00
+   27  3.1808032047272525e+00 -6.5432302930946387e+00  1.2618305054207621e+00
    28 -5.9931907183582211e+00 -5.1409008301595644e+00  2.9141715145646727e+00
-   29  3.4534555052025291e+00  7.9689185757712870e+00 -2.4166494671841887e+00
+   29  3.4534555052025300e+00  7.9689185757712870e+00 -2.4166494671841887e+00
    30  9.3924610414928704e+00 -4.1698024569281982e+00  2.6643218056377420e+00
-   31  7.3358370584994654e+00 -4.1973124834250282e+00 -8.3010194948160221e-01
-   32  7.3943960241283753e+00  4.1542308511930637e+00 -3.4245736585107807e+00
-   33 -7.7194343389815030e+00 -5.3308239041411811e+00  4.5490264110666576e+00
+   31  7.3358370584994672e+00 -4.1973124834250273e+00 -8.3010194948160310e-01
+   32  7.3943960241283788e+00  4.1542308511930646e+00 -3.4245736585107815e+00
+   33 -7.7194343389815030e+00 -5.3308239041411802e+00  4.5490264110666558e+00
    34  1.5343802734805889e-01  1.9182082520781198e+00 -5.7227161806870903e+00
-   35 -2.2413415929122471e+00 -1.0393995120476315e+01  4.3417636109408975e-01
-   36 -1.1206820076087858e+00  9.8632654350583895e+00 -7.4143452129578413e-01
+   35 -2.2413415929122462e+00 -1.0393995120476315e+01  4.3417636109408797e-01
+   36 -1.1206820076087867e+00  9.8632654350583895e+00 -7.4143452129578680e-01
    37 -2.4246244313823127e+00  2.3044207485791537e+00  5.7890564801142066e+00
-   38 -5.3738487239109523e-01  5.2786062896097778e+00 -2.3626180572048687e+00
+   38 -5.3738487239109523e-01  5.2786062896097770e+00 -2.3626180572048692e+00
    39  6.3886523307253746e+00 -4.3399697303274891e+00  9.0181916658118375e+00
-   40 -2.3861586287091283e+00 -3.2836123773823833e+00 -5.5776816127277389e+00
+   40 -2.3861586287091274e+00 -3.2836123773823824e+00 -5.5776816127277389e+00
    41 -9.0646450923129307e-01  1.9914992939773488e+00  8.5107451129879834e+00
    42  5.9551460186563014e+00 -2.5585603984709628e+00 -5.1987974091154516e+00
    43 -4.3599168281165374e-01  1.6712528630262453e+00  1.2816846979773100e+00
-   44  8.4974573425527400e-01  3.0899456980185049e+00  1.2851650659811307e+01
-   45 -7.0442538599183102e+00  5.0586696700089222e+00 -4.6674345194080518e+00
+   44  8.4974573425527311e-01  3.0899456980185040e+00  1.2851650659811305e+01
+   45 -7.0442538599183102e+00  5.0586696700089204e+00 -4.6674345194080518e+00
    46 -7.1801875599022162e+00  6.7590934281063877e+00  3.7635120215433013e+00
-   47  5.1317375574659274e-01  2.6779341206371439e+00  9.2741917179814291e+00
-   48 -9.3078567387719691e+00 -7.2851345405527432e+00  5.4021614945753766e+00
+   47  5.1317375574659363e-01  2.6779341206371421e+00  9.2741917179814291e+00
+   48 -9.3078567387719691e+00 -7.2851345405527415e+00  5.4021614945753775e+00
    49 -5.5978655116913218e+00  7.7697351691267835e+00 -5.6054496108177165e+00
-   50  6.8944270702912647e+00 -2.4979106397944975e+00 -1.6711196893660549e+00
+   50  6.8944270702912629e+00 -2.4979106397944966e+00 -1.6711196893660563e+00
    51 -1.0589443847527470e+01 -1.1433769514195413e+00 -2.5199895713086193e+00
-   52 -1.1738240025250661e+00  1.1071497469678624e+00  2.6529976375043698e+00
-   53  3.0682006246374587e+00  2.0292790278432879e-01  1.0584336521467472e+01
-   54  2.1439346160217654e+00  3.4807655514789477e+00 -1.0404022585935799e+01
+   52 -1.1738240025250657e+00  1.1071497469678633e+00  2.6529976375043685e+00
+   53  3.0682006246374596e+00  2.0292790278432701e-01  1.0584336521467472e+01
+   54  2.1439346160217654e+00  3.4807655514789495e+00 -1.0404022585935797e+01
    55  1.1341945870703348e+01  1.1812984132292509e-01 -4.3788684134324690e-01
-   56 -5.0853495208522448e-01  4.3721019098526890e+00  2.6661059733515078e+00
+   56 -5.0853495208522537e-01  4.3721019098526890e+00  2.6661059733515078e+00
    57 -3.7840594071371267e+00  1.1089743031131956e+01  2.3884678929613359e+00
    58 -9.4268734677328467e+00 -2.7210262550267679e+00  4.3142585606710391e+00
-   59  6.4673603867530671e+00  6.8013230672937857e+00 -8.1798771518830709e+00
+   59  6.4673603867530653e+00  6.8013230672937874e+00 -8.1798771518830709e+00
    60 -6.3371704156347120e+00  8.2056355573409814e+00 -4.4997023517211074e+00
-   61 -2.3170606856174616e+00 -1.3658343433246674e+01  1.0623172135206077e-01
+   61 -2.3170606856174598e+00 -1.3658343433246678e+01  1.0623172135206166e-01
    62  3.0553926824435198e+00 -1.4425840477553686e-02  3.3505019908623868e-01
-   63 -6.2122003399241823e+00 -5.0242126599414014e+00 -5.3263529941212209e+00
-   64  5.1584253754664209e+00  5.3709530308188809e+00 -8.7534806643756298e+00
+   63 -6.2122003399241823e+00 -5.0242126599414014e+00 -5.3263529941212200e+00
+   64  5.1584253754664191e+00  5.3709530308188800e+00 -8.7534806643756298e+00
 ...
diff --git a/unittest/force-styles/tests/manybody-pair-tersoff_mod.yaml b/unittest/force-styles/tests/manybody-pair-tersoff_mod.yaml
index 4a50c71113..92fc41d7e6 100644
--- a/unittest/force-styles/tests/manybody-pair-tersoff_mod.yaml
+++ b/unittest/force-styles/tests/manybody-pair-tersoff_mod.yaml
@@ -1,12 +1,12 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:32 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:20 2021
 epsilon: 5e-11
 prerequisites: ! |
   pair tersoff/mod
 pre_commands: ! |
   variable newton_pair delete
-  variable newton_pair index on
+  if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! ""
 input_file: in.manybody
 pair_style: tersoff/mod
@@ -17,139 +17,139 @@ natoms: 64
 init_vdwl: -271.724273648021
 init_coul: 0
 init_stress: ! |2-
-   4.5327307609410205e+01  4.8520624491107604e+01  4.9902937603449253e+01 -9.5506101395831298e+00  3.2604807162960689e+01  3.7958926469664576e+00
+   4.5327307609410205e+01  4.8520624491107647e+01  4.9902937603449239e+01 -9.5506101395831298e+00  3.2604807162960675e+01  3.7958926469664611e+00
 init_forces: ! |2
-    1 -1.1892795399502762e+00  3.4257359265649283e+00  1.7874368716815203e+00
-    2 -2.0954555386253175e+00 -1.7654085262330996e+00 -1.8532577270904687e+00
-    3  1.1876001464899757e+00  1.9242256463464447e-02 -9.0670530051980980e-01
-    4 -2.5214919613545850e+00  3.0505938787742286e+00  8.5556867413215443e-01
-    5 -2.2339471154402837e+00 -4.0007755923806543e-01  1.2555572333857423e-01
-    6  6.9406481651349483e-01  4.0779990387340961e+00  1.5289132846276394e+00
-    7 -8.6448706557168009e-01 -9.4197647582959165e-01  3.4802822970950045e+00
-    8  3.0016862396459665e-01  9.5380838768747189e-01 -1.3651064654046985e+00
-    9 -6.9326758274324463e-01 -2.8733710553178735e+00 -2.4740438488877459e+00
-   10  4.6147807167257193e-02 -2.2738498964512495e+00 -3.1717588361770175e+00
+    1 -1.1892795399502771e+00  3.4257359265649283e+00  1.7874368716815203e+00
+    2 -2.0954555386253193e+00 -1.7654085262330996e+00 -1.8532577270904687e+00
+    3  1.1876001464899755e+00  1.9242256463464447e-02 -9.0670530051980969e-01
+    4 -2.5214919613545845e+00  3.0505938787742286e+00  8.5556867413215532e-01
+    5 -2.2339471154402832e+00 -4.0007755923806521e-01  1.2555572333857401e-01
+    6  6.9406481651349439e-01  4.0779990387340961e+00  1.5289132846276394e+00
+    7 -8.6448706557168098e-01 -9.4197647582959121e-01  3.4802822970950027e+00
+    8  3.0016862396459620e-01  9.5380838768747189e-01 -1.3651064654046985e+00
+    9 -6.9326758274324418e-01 -2.8733710553178735e+00 -2.4740438488877459e+00
+   10  4.6147807167256832e-02 -2.2738498964512490e+00 -3.1717588361770170e+00
    11  3.7082399304089573e+00 -4.4335060560642923e+00  3.5780289702018742e+00
-   12 -6.2207601922482070e+00 -4.2728239828918628e+00 -3.8672463790561697e+00
-   13 -1.0545105917528061e+00  5.9534933227328537e+00 -1.2541339268562639e+00
-   14 -1.9555282724792578e+00  4.9515688839071048e+00  7.5550610196808976e-02
+   12 -6.2207601922482070e+00 -4.2728239828918619e+00 -3.8672463790561697e+00
+   13 -1.0545105917528064e+00  5.9534933227328537e+00 -1.2541339268562641e+00
+   14 -1.9555282724792578e+00  4.9515688839071048e+00  7.5550610196808532e-02
    15 -4.3678587432815448e+00  5.2039733154082759e+00 -3.8907877292288418e+00
-   16  2.0376392283211429e+00  4.1379151497049238e-02  7.3383531261943142e+00
-   17  2.5868961445484078e+00  3.3855091049241492e+00 -4.3525116836709090e+00
-   18 -2.0691760334270426e-01  1.1174781095513309e-01  3.9956653276596352e+00
-   19 -1.7181968595197383e+00 -3.2977071933364361e+00 -6.7298506096511712e-01
-   20 -6.6869704016886153e+00  6.5629477674615799e-01  8.5744900543906888e-01
-   21  1.9661997284095161e+00  5.8407645448956558e-01 -2.1403769815463689e+00
+   16  2.0376392283211429e+00  4.1379151497046351e-02  7.3383531261943142e+00
+   17  2.5868961445484082e+00  3.3855091049241492e+00 -4.3525116836709090e+00
+   18 -2.0691760334270470e-01  1.1174781095513486e-01  3.9956653276596352e+00
+   19 -1.7181968595197383e+00 -3.2977071933364370e+00 -6.7298506096511712e-01
+   20 -6.6869704016886153e+00  6.5629477674615799e-01  8.5744900543907066e-01
+   21  1.9661997284095161e+00  5.8407645448956558e-01 -2.1403769815463707e+00
    22 -6.4806179729927962e+00  5.2609892436594707e+00 -5.8464202950859878e+00
    23  2.1953645827992441e+00  3.8674084242261273e+00  1.6173483594542475e+00
-   24  2.5151508371365803e+00  1.4617337639339523e+00  3.4414267080105279e+00
+   24  2.5151508371365794e+00  1.4617337639339514e+00  3.4414267080105279e+00
    25  1.0523978389374937e+00 -5.2326428640524392e-02  1.5897502115131033e+00
-   26  5.9916481607206099e-02 -5.7366071373394834e-01  1.3123953222317672e+00
-   27  2.9093832181966754e+00 -5.2366747707677330e-01  1.7866950461283688e+00
+   26  5.9916481607205876e-02 -5.7366071373394922e-01  1.3123953222317677e+00
+   27  2.9093832181966750e+00 -5.2366747707677330e-01  1.7866950461283684e+00
    28  8.9638119308977648e-01  1.9996170391979944e+00  4.7622873174925884e+00
-   29 -3.7917232870403828e+00  1.3473159628039733e+00 -1.9274546986124070e+00
-   30 -1.6130847767696728e+00  1.3894366643496951e+00 -1.0830830302555146e+00
-   31 -1.3151578459616253e+00  1.8871395994432212e+00 -2.7011060864608871e-01
-   32 -3.2712791280387576e+00  7.1096851908456316e-01 -1.2734746552927405e+00
-   33  5.2911245069099460e+00 -3.4010540959332545e+00  3.6524180132002586e+00
-   34  7.9555324781102965e-01 -1.0583159648069751e-01  1.3094669311144647e-01
-   35  1.4066245523460819e+00  2.6509737902065122e-02  3.3189083125822232e+00
-   36 -5.9348529189884680e-01 -3.0775310512793967e+00  7.3726020443943635e-02
-   37 -2.1879917887538411e+00  1.8340593401715548e+00 -2.5952825292852095e+00
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    43  8.2163161790382777e-01 -5.6551284520222911e+00  3.5034152559291865e-01
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    45 -2.5415464668779046e+00  2.3561442767971252e+00 -3.3698756670727792e+00
    46 -8.0311065526091541e-01 -1.8070192617844101e+00  5.9279212669666430e+00
-   47  3.2198087191803304e+00  2.1050004196645213e+00  1.1081985447058491e+00
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    48  1.1757816284297755e+00 -8.0697689137480266e-02 -2.5399512834746130e-01
    49 -3.1588233852954701e+00 -5.4636934937363648e+00 -3.0409687849567568e+00
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    51 -2.7543054752091045e+00  2.8286849763020028e+00  4.2904949083466351e+00
-   52  5.8417676659988604e+00 -6.1620383217354462e+00  5.8373190892393598e+00
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-   55  1.7020114280700853e+00 -3.1207712150229088e+00 -4.5927309465946955e+00
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-   57  1.4923040822361899e-03 -1.2901024427293186e+00 -1.9986655014236149e-01
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+   57  1.4923040822370781e-03 -1.2901024427293186e+00 -1.9986655014236124e-01
    58  2.8839232710488920e+00 -1.4968148916784054e+00  1.9674510279452671e+00
-   59  3.7290396548099460e+00  2.9236672921889606e+00 -3.5739265191731291e+00
+   59  3.7290396548099451e+00  2.9236672921889610e+00 -3.5739265191731291e+00
    60 -3.3457486474429414e+00 -5.8722985930097442e+00 -3.2731439760160956e+00
-   61 -1.2066779913281913e+00  1.8517791870265143e+00 -1.1888511310265368e+00
-   62 -3.8148306661769906e+00  3.5439712709911046e+00 -2.7497767002061515e+00
-   63  2.2829467996296287e+00 -4.8025431165588612e+00 -4.2319407270880705e-01
+   61 -1.2066779913281904e+00  1.8517791870265143e+00 -1.1888511310265368e+00
+   62 -3.8148306661769911e+00  3.5439712709911046e+00 -2.7497767002061524e+00
+   63  2.2829467996296282e+00 -4.8025431165588621e+00 -4.2319407270880682e-01
    64  3.5261103084670364e+00  3.7869432645771459e+00  5.8249511151439197e+00
 run_vdwl: -271.714376157296
 run_coul: 0
 run_stress: ! |2-
-   4.5291635990231477e+01  4.8485451299856685e+01  5.0006323329447035e+01 -9.4533068028372238e+00  3.2503068989512592e+01  4.1820539511498547e+00
+   4.5291635990231427e+01  4.8485451299856578e+01  5.0006323329447021e+01 -9.4533068028372274e+00  3.2503068989512613e+01  4.1820539511499151e+00
 run_forces: ! |2
-    1 -1.1918947657502443e+00  3.4182958773698853e+00  1.7904564868842150e+00
-    2 -2.1101687652926926e+00 -1.7881701543699093e+00 -1.8660770235856479e+00
-    3  1.1499789392004458e+00  3.1318049610578491e-02 -8.7836200802514608e-01
-    4 -2.4949798351279822e+00  3.0641251157847087e+00  8.2683039594171026e-01
-    5 -2.2514955577372913e+00 -4.0959315506362448e-01  1.4354742156609368e-01
-    6  7.5853679534759166e-01  4.0830865102857796e+00  1.5648769292874620e+00
-    7 -8.3974616990465334e-01 -9.0802601082320589e-01  3.4467636036274385e+00
-    8  2.8195376164759800e-01  9.4427386634072752e-01 -1.3590398824468315e+00
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-   10  4.0946707887443035e-02 -2.2856155090316705e+00 -3.1155390552923201e+00
-   11  3.6678589716761860e+00 -4.3961534857252671e+00  3.5604440610775301e+00
-   12 -6.2101124027422259e+00 -4.2512126616859591e+00 -3.8486449827950837e+00
+    1 -1.1918947657502448e+00  3.4182958773698857e+00  1.7904564868842154e+00
+    2 -2.1101687652926926e+00 -1.7881701543699076e+00 -1.8660770235856474e+00
+    3  1.1499789392004445e+00  3.1318049610578491e-02 -8.7836200802514564e-01
+    4 -2.4949798351279826e+00  3.0641251157847078e+00  8.2683039594171026e-01
+    5 -2.2514955577372895e+00 -4.0959315506362581e-01  1.4354742156609324e-01
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+    7 -8.3974616990465423e-01 -9.0802601082320589e-01  3.4467636036274385e+00
+    8  2.8195376164759889e-01  9.4427386634072663e-01 -1.3590398824468315e+00
+    9 -7.2160097669275269e-01 -2.9019044838478889e+00 -2.4980059604350489e+00
+   10  4.0946707887443923e-02 -2.2856155090316705e+00 -3.1155390552923201e+00
+   11  3.6678589716761860e+00 -4.3961534857252671e+00  3.5604440610775310e+00
+   12 -6.2101124027422259e+00 -4.2512126616859582e+00 -3.8486449827950837e+00
    13 -9.8853767077466992e-01  5.9366458542951044e+00 -1.2068287185409750e+00
-   14 -1.9856773352251442e+00  4.9508535035552041e+00  5.1907087118496981e-02
+   14 -1.9856773352251442e+00  4.9508535035552033e+00  5.1907087118496953e-02
    15 -4.3566350756857020e+00  5.1863898887809476e+00 -3.8756259179244021e+00
-   16  2.0353788519326237e+00  4.9821647276246273e-02  7.3076197835948209e+00
-   17  2.5821777365174290e+00  3.3851247640671103e+00 -4.3213301779394921e+00
-   18 -2.4549291837112097e-01  1.4426026229081623e-01  4.0126239996445410e+00
-   19 -1.7493866873732822e+00 -3.3215455049730376e+00 -7.0069547129065646e-01
-   20 -6.6735215110955934e+00  6.2728540195079896e-01  8.3442129036797907e-01
-   21  1.9797928202781567e+00  5.3718467924465130e-01 -2.1771145177620359e+00
-   22 -6.4696423803182013e+00  5.2723915719066845e+00 -5.8592496217440937e+00
-   23  2.2106731851878831e+00  3.8883816150166508e+00  1.6421949314180517e+00
-   24  2.5579366274973339e+00  1.4444516236897618e+00  3.4218792980966635e+00
-   25  1.0528226353682415e+00 -4.4267986387067471e-02  1.5675838196884007e+00
-   26  4.7782006510255645e-02 -5.5784177621066933e-01  1.3207903722617040e+00
+   16  2.0353788519326228e+00  4.9821647276245828e-02  7.3076197835948200e+00
+   17  2.5821777365174308e+00  3.3851247640671112e+00 -4.3213301779394904e+00
+   18 -2.4549291837112097e-01  1.4426026229081668e-01  4.0126239996445410e+00
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    27  2.9299528768616572e+00 -5.5817742720001573e-01  1.7996518882221346e+00
-   28  8.7379771231714676e-01  2.0317378135677844e+00  4.7721250877577734e+00
+   28  8.7379771231714587e-01  2.0317378135677826e+00  4.7721250877577734e+00
    29 -3.8000786622703515e+00  1.3577390750496805e+00 -1.9359663581396047e+00
-   30 -1.5906854355814142e+00  1.3662070635843266e+00 -1.0898445148582971e+00
-   31 -1.3025407206366624e+00  1.8964647039008451e+00 -2.7231510761590338e-01
-   32 -3.2539664356372855e+00  7.0262291781245700e-01 -1.2808584386417663e+00
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+   31 -1.3025407206366624e+00  1.8964647039008451e+00 -2.7231510761590350e-01
+   32 -3.2539664356372846e+00  7.0262291781245967e-01 -1.2808584386417663e+00
    33  5.2596408986294385e+00 -3.3953058274223098e+00  3.6491746999779249e+00
-   34  7.8735440926705569e-01 -1.0710243006169362e-01  1.3509866824790451e-01
+   34  7.8735440926705513e-01 -1.0710243006169096e-01  1.3509866824790473e-01
    35  1.4141298152530650e+00  4.1771989288174272e-02  3.3205066097919014e+00
-   36 -6.3852185084977231e-01 -3.0622700956246853e+00  3.1902126855895718e-02
-   37 -2.1733919516706246e+00  1.8125832788926235e+00 -2.6019858688777111e+00
-   38 -8.3098475445602260e-01 -5.0280949345705794e-01  7.6501394520272292e-01
+   36 -6.3852185084977320e-01 -3.0622700956246871e+00  3.1902126855895718e-02
+   37 -2.1733919516706237e+00  1.8125832788926235e+00 -2.6019858688777111e+00
+   38 -8.3098475445602260e-01 -5.0280949345705794e-01  7.6501394520272248e-01
    39  3.1780625780963874e+00 -1.7750842543948364e+00 -3.8107959944239802e+00
-   40  5.0673369602955054e+00 -2.4509029256628851e+00 -2.8122569560279724e+00
-   41  5.6629551882703133e-03 -9.2739987121600331e-01 -8.1709612116132346e-01
-   42 -3.7355733454518281e+00 -1.5221840226661405e+00 -6.8301016026751449e-01
-   43  8.0301654497618169e-01 -5.6336103194257454e+00  3.3280891647299216e-01
-   44  3.7216318428447646e+00 -4.0326457789100685e+00  2.4276411371636955e+00
-   45 -2.5652700459411899e+00  2.3203294847645317e+00 -3.3607002709832861e+00
-   46 -8.0753027345817174e-01 -1.7996067872009192e+00  5.9580854692345699e+00
-   47  3.2285845533416833e+00  2.0924103403786667e+00  1.1194723988537161e+00
-   48  1.1688136956540618e+00 -5.6138674270530431e-02 -2.5474998569863627e-01
+   40  5.0673369602955054e+00 -2.4509029256628851e+00 -2.8122569560279720e+00
+   41  5.6629551882703133e-03 -9.2739987121600331e-01 -8.1709612116132257e-01
+   42 -3.7355733454518276e+00 -1.5221840226661396e+00 -6.8301016026751404e-01
+   43  8.0301654497618302e-01 -5.6336103194257490e+00  3.3280891647299349e-01
+   44  3.7216318428447646e+00 -4.0326457789100685e+00  2.4276411371636937e+00
+   45 -2.5652700459411903e+00  2.3203294847645308e+00 -3.3607002709832869e+00
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+   47  3.2285845533416824e+00  2.0924103403786631e+00  1.1194723988537136e+00
+   48  1.1688136956540616e+00 -5.6138674270530653e-02 -2.5474998569863505e-01
    49 -3.2185678215790032e+00 -5.5312356590367173e+00 -3.1069904590061994e+00
-   50 -2.6356763860242438e-01  3.1036424818659194e+00 -1.2758903391299694e+00
+   50 -2.6356763860242660e-01  3.1036424818659194e+00 -1.2758903391299703e+00
    51 -2.8071738968594575e+00  2.8702060905481259e+00  4.3081030715942719e+00
    52  5.8453254803952301e+00 -6.1511156037641070e+00  5.8404459278581990e+00
-   53  4.3893496213428964e+00  3.9529682528455976e+00  2.5293461908066792e+00
+   53  4.3893496213428946e+00  3.9529682528455976e+00  2.5293461908066792e+00
    54  3.1864812498705710e+00 -3.9263054351164062e+00 -2.7996740328705556e+00
-   55  1.6741928863012809e+00 -3.1118648603332209e+00 -4.5507928276719491e+00
-   56 -7.2755429366074531e-01  2.3638688232901517e-01 -2.4423206268377928e+00
+   55  1.6741928863012800e+00 -3.1118648603332209e+00 -4.5507928276719483e+00
+   56 -7.2755429366074487e-01  2.3638688232901472e-01 -2.4423206268377933e+00
    57 -4.6903040027292120e-03 -1.3232888876597855e+00 -2.0467223907307161e-01
-   58  2.8879619252105058e+00 -1.4685560725608242e+00  1.9392897818363348e+00
-   59  3.7559063578984673e+00  2.9520899615521978e+00 -3.5747082183205041e+00
-   60 -3.4120487353432085e+00 -5.9079921317921702e+00 -3.3313655490934537e+00
-   61 -1.1947245972934271e+00  1.8614078819708411e+00 -1.1807010370078419e+00
-   62 -3.8048373658391457e+00  3.5279689971056665e+00 -2.7361781562145961e+00
-   63  2.2871253489947252e+00 -4.8341223399724607e+00 -4.5508414479585668e-01
-   64  3.5904334294349534e+00  3.8516221789447727e+00  5.8638653440476931e+00
+   58  2.8879619252105049e+00 -1.4685560725608238e+00  1.9392897818363339e+00
+   59  3.7559063578984673e+00  2.9520899615521992e+00 -3.5747082183205041e+00
+   60 -3.4120487353432085e+00 -5.9079921317921702e+00 -3.3313655490934528e+00
+   61 -1.1947245972934262e+00  1.8614078819708402e+00 -1.1807010370078419e+00
+   62 -3.8048373658391448e+00  3.5279689971056665e+00 -2.7361781562145961e+00
+   63  2.2871253489947261e+00 -4.8341223399724607e+00 -4.5508414479585757e-01
+   64  3.5904334294349534e+00  3.8516221789447722e+00  5.8638653440476931e+00
 ...
diff --git a/unittest/force-styles/tests/manybody-pair-tersoff_mod_c.yaml b/unittest/force-styles/tests/manybody-pair-tersoff_mod_c.yaml
index 614926c324..0243e01df7 100644
--- a/unittest/force-styles/tests/manybody-pair-tersoff_mod_c.yaml
+++ b/unittest/force-styles/tests/manybody-pair-tersoff_mod_c.yaml
@@ -1,12 +1,12 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:32 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:20 2021
 epsilon: 1e-12
 prerequisites: ! |
   pair tersoff/mod/c
 pre_commands: ! |
   variable newton_pair delete
-  variable newton_pair index on
+  if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! ""
 input_file: in.manybody
 pair_style: tersoff/mod/c
@@ -17,139 +17,139 @@ natoms: 64
 init_vdwl: -270.221167046491
 init_coul: 0
 init_stress: ! |2-
-   3.7721371080158519e+01  4.0406255097836009e+01  4.5487367411373484e+01 -4.8266606949369901e+00  4.8727889805432568e+01  1.1408515692636302e+01
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 run_vdwl: -270.224607668554
 run_coul: 0
 run_stress: ! |2-
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    36 -7.6808099170433208e-01 -2.9332921244997023e+00  1.2007998407540929e-01
-   37 -2.2027921686068241e+00  1.5570955346907995e+00 -2.5442808648260775e+00
-   38 -7.3699646633911131e-01 -7.0500791082351566e-01  7.0390215916361343e-01
+   37 -2.2027921686068241e+00  1.5570955346907991e+00 -2.5442808648260775e+00
+   38 -7.3699646633911153e-01 -7.0500791082351588e-01  7.0390215916361343e-01
    39  5.0221753494654973e+00 -7.0085036602650153e-01 -5.8773682809836112e+00
-   40  5.1673030874188219e+00 -2.6815680399585395e+00 -3.0626556877439941e+00
-   41  1.0676789878963255e-02 -9.7021367768748157e-01 -7.5310859725548096e-01
-   42 -5.8443700387458337e+00 -3.2279591656528281e+00  6.9962004533636746e-01
-   43  2.0876420381888621e+00 -7.4907210140762883e+00 -1.1070376746626898e+00
-   44  6.3410913871860650e+00 -6.7523901286198313e+00  1.0930045880468786e+00
-   45 -2.7411980429804692e+00  2.5203975506934992e+00 -3.6867197118973793e+00
-   46  7.7708166258764727e-02 -2.0166728039677793e+00  7.0577312583076841e+00
+   40  5.1673030874188202e+00 -2.6815680399585395e+00 -3.0626556877439932e+00
+   41  1.0676789878963699e-02 -9.7021367768748179e-01 -7.5310859725548052e-01
+   42 -5.8443700387458337e+00 -3.2279591656528281e+00  6.9962004533636724e-01
+   43  2.0876420381888625e+00 -7.4907210140762874e+00 -1.1070376746626893e+00
+   44  6.3410913871860650e+00 -6.7523901286198313e+00  1.0930045880468791e+00
+   45 -2.7411980429804701e+00  2.5203975506934992e+00 -3.6867197118973802e+00
+   46  7.7708166258764505e-02 -2.0166728039677788e+00  7.0577312583076841e+00
    47  3.3346218642295486e+00  2.1393138094643183e+00  1.2524932605254870e+00
-   48  1.2617182562996003e+00 -2.7597261673746321e-02 -4.0954991698920334e-01
-   49 -3.4857756623633440e+00 -6.2071682527566612e+00 -3.6090400242649121e+00
-   50 -1.2375804366925611e+00  4.1994112212565522e+00 -2.6062770185976762e+00
-   51 -2.4338545743769773e+00  3.4676170215863142e+00  5.0923167347867135e+00
-   52  7.4922597808143800e+00 -7.9644243048257097e+00  7.3057144106772487e+00
-   53  4.9226077604518723e+00  4.6027173886959991e+00  2.5390308924823080e+00
-   54  3.3826824333268939e+00 -4.0188767893934827e+00 -2.4723493073275757e+00
+   48  1.2617182562996008e+00 -2.7597261673747153e-02 -4.0954991698920273e-01
+   49 -3.4857756623633440e+00 -6.2071682527566621e+00 -3.6090400242649121e+00
+   50 -1.2375804366925620e+00  4.1994112212565531e+00 -2.6062770185976776e+00
+   51 -2.4338545743769764e+00  3.4676170215863142e+00  5.0923167347867135e+00
+   52  7.4922597808143800e+00 -7.9644243048257080e+00  7.3057144106772460e+00
+   53  4.9226077604518723e+00  4.6027173886960000e+00  2.5390308924823097e+00
+   54  3.3826824333268939e+00 -4.0188767893934827e+00 -2.4723493073275766e+00
    55  2.0072747016085981e+00 -4.4688586229115996e+00 -5.8026217554186506e+00
    56 -8.2643969843789811e-01 -3.5785652759206865e-02 -2.4907554185925691e+00
-   57  1.8595428092644131e-01 -1.4292567630963531e+00 -1.8534712150892824e-01
-   58  2.7881040389940166e+00 -1.4502699158114176e+00  1.8440006063741061e+00
+   57  1.8595428092644131e-01 -1.4292567630963526e+00 -1.8534712150892824e-01
+   58  2.7881040389940175e+00 -1.4502699158114176e+00  1.8440006063741061e+00
    59  3.9594919422179045e+00  2.9464604530667033e+00 -3.6566709427414494e+00
-   60 -5.3137611446251158e+00 -8.4544236376661512e+00 -5.4988782544210464e+00
-   61 -8.6171618111163240e-01  2.1350195440843511e+00 -1.4658442767416378e+00
+   60 -5.3137611446251176e+00 -8.4544236376661512e+00 -5.4988782544210464e+00
+   61 -8.6171618111163217e-01  2.1350195440843516e+00 -1.4658442767416369e+00
    62 -4.7782055505377610e+00  4.3156805938089189e+00 -2.6385037834899929e+00
-   63  3.8910892690837837e+00 -6.7270549290274504e+00  6.5341336803071237e-01
+   63  3.8910892690837824e+00 -6.7270549290274504e+00  6.5341336803071326e-01
    64  5.3129893707953428e+00  6.1163287510784619e+00  1.0836913217935809e+01
 ...
diff --git a/unittest/force-styles/tests/manybody-pair-tersoff_mod_c_shift.yaml b/unittest/force-styles/tests/manybody-pair-tersoff_mod_c_shift.yaml
index 795272a848..a630f67ef8 100644
--- a/unittest/force-styles/tests/manybody-pair-tersoff_mod_c_shift.yaml
+++ b/unittest/force-styles/tests/manybody-pair-tersoff_mod_c_shift.yaml
@@ -1,7 +1,8 @@
 ---
-lammps_version: 24 Dec 2020
-date_generated: Mon Jan 11 03:57:49 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:20 2021
 epsilon: 1e-12
+skip_tests: intel
 prerequisites: ! |
   pair tersoff/mod/c
 pre_commands: ! |
diff --git a/unittest/force-styles/tests/manybody-pair-tersoff_mod_shift.yaml b/unittest/force-styles/tests/manybody-pair-tersoff_mod_shift.yaml
index 4cc8e84cba..a9390a4fd3 100644
--- a/unittest/force-styles/tests/manybody-pair-tersoff_mod_shift.yaml
+++ b/unittest/force-styles/tests/manybody-pair-tersoff_mod_shift.yaml
@@ -1,7 +1,8 @@
 ---
-lammps_version: 24 Dec 2020
-date_generated: Mon Jan 11 03:57:49 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:20 2021
 epsilon: 5e-11
+skip_tests: gpu intel
 prerequisites: ! |
   pair tersoff/mod
 pre_commands: ! |
diff --git a/unittest/force-styles/tests/manybody-pair-tersoff_shift.yaml b/unittest/force-styles/tests/manybody-pair-tersoff_shift.yaml
index 2558fbc9f2..9808d348a7 100644
--- a/unittest/force-styles/tests/manybody-pair-tersoff_shift.yaml
+++ b/unittest/force-styles/tests/manybody-pair-tersoff_shift.yaml
@@ -1,7 +1,8 @@
 ---
-lammps_version: 24 Dec 2020
-date_generated: Mon Jan 11 03:57:49 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:20 2021
 epsilon: 5e-13
+skip_tests: gpu intel
 prerequisites: ! |
   pair tersoff
 pre_commands: ! |
diff --git a/unittest/force-styles/tests/manybody-pair-tersoff_table.yaml b/unittest/force-styles/tests/manybody-pair-tersoff_table.yaml
index 87c5733c94..036acc25d1 100644
--- a/unittest/force-styles/tests/manybody-pair-tersoff_table.yaml
+++ b/unittest/force-styles/tests/manybody-pair-tersoff_table.yaml
@@ -1,12 +1,12 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:33 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:20 2021
 epsilon: 5e-11
 prerequisites: ! |
   pair tersoff/table
 pre_commands: ! |
   variable newton_pair delete
-  variable newton_pair index on
+  if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! ""
 input_file: in.manybody
 pair_style: tersoff/table
diff --git a/unittest/force-styles/tests/manybody-pair-tersoff_zbl.yaml b/unittest/force-styles/tests/manybody-pair-tersoff_zbl.yaml
index 00614de508..a8d668ac3b 100644
--- a/unittest/force-styles/tests/manybody-pair-tersoff_zbl.yaml
+++ b/unittest/force-styles/tests/manybody-pair-tersoff_zbl.yaml
@@ -1,12 +1,13 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:33 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:20 2021
 epsilon: 5e-11
+skip_tests: gpu
 prerequisites: ! |
   pair tersoff/zbl
 pre_commands: ! |
   variable newton_pair delete
-  variable newton_pair index on
+  if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! ""
 input_file: in.manybody
 pair_style: tersoff/zbl
@@ -17,139 +18,139 @@ natoms: 64
 init_vdwl: -154.312424904672
 init_coul: 0
 init_stress: ! |-
-  -5.4522412416158102e+02 -5.4620277297655377e+02 -5.5815536323162701e+02 -1.7213270572024335e+01 -7.7594128912815306e+00  5.4428966311706318e+01
+  -5.4522412416158102e+02 -5.4620277297655366e+02 -5.5815536323162701e+02 -1.7213270572024321e+01 -7.7594128912815021e+00  5.4428966311706304e+01
 init_forces: ! |2
-    1 -7.7223891253517722e+00  1.0669552508817124e+00 -9.3076553380222071e-01
+    1 -7.7223891253517714e+00  1.0669552508817128e+00 -9.3076553380222204e-01
     2  3.7509929454128033e+00 -1.1608422146949774e+01  5.9829237011901226e-01
-    3  2.6417923119560638e-01  2.2717446840373618e+00 -1.9580554374326651e+00
-    4  1.4187200625138665e+00  5.9303547363431663e-01  1.0375888219204084e+01
-    5  2.8065933831668208e+00  4.1360726535826693e+00  6.5929843993713302e+00
+    3  2.6417923119560460e-01  2.2717446840373601e+00 -1.9580554374326660e+00
+    4  1.4187200625138665e+00  5.9303547363431752e-01  1.0375888219204084e+01
+    5  2.8065933831668213e+00  4.1360726535826702e+00  6.5929843993713302e+00
     6  6.5638996551157218e+00 -1.5686673063102741e+00  1.7631493864177592e+00
-    7 -3.5965225360426096e+00 -7.2511307484456236e+00 -3.6830937953307998e+00
-    8 -3.1266026325384808e+00  2.7397841938566925e-01 -1.4637526104090299e+00
-    9 -1.4162689681759806e+01 -6.0833719091296479e-02  6.5862389183669001e-01
-   10 -4.1588593526494853e+00  1.9471124735881842e+00 -4.7275429783999288e+00
-   11  2.3782322441244537e+00  2.8028996002466671e+00  8.3974909855476199e+00
-   12  7.2245884140175605e+00 -7.1545180209348835e+00 -5.6015217582408967e+00
-   13 -1.7339461509015812e+00 -6.2656293614589265e-01  1.4680700372946309e+00
-   14  5.8837298095438388e+00  4.0439697767810125e+00 -7.0902659577335854e+00
+    7 -3.5965225360426079e+00 -7.2511307484456218e+00 -3.6830937953307989e+00
+    8 -3.1266026325384817e+00  2.7397841938566836e-01 -1.4637526104090299e+00
+    9 -1.4162689681759810e+01 -6.0833719091292926e-02  6.5862389183668824e-01
+   10 -4.1588593526494870e+00  1.9471124735881842e+00 -4.7275429783999270e+00
+   11  2.3782322441244528e+00  2.8028996002466675e+00  8.3974909855476181e+00
+   12  7.2245884140175605e+00 -7.1545180209348835e+00 -5.6015217582408985e+00
+   13 -1.7339461509015806e+00 -6.2656293614589487e-01  1.4680700372946296e+00
+   14  5.8837298095438388e+00  4.0439697767810152e+00 -7.0902659577335871e+00
    15 -2.6319683461903143e-01  9.5625752411607756e-02 -9.9869806512065207e+00
    16 -6.9180189161072780e+00  6.0016649351285860e+00  5.2030407483493528e+00
    17  8.7820893390038446e+00  2.7984560892702510e+00  4.7728900338248890e+00
-   18 -3.1913649483034638e+00 -3.4524044281061714e+00  3.7538798176451111e+00
-   19 -6.4128808124179412e-02 -6.0635767184752192e+00 -6.8997640473277917e+00
-   20  3.4388871104450129e+00 -3.8200104001389068e-02  5.1166837878832272e-01
+   18 -3.1913649483034656e+00 -3.4524044281061714e+00  3.7538798176451103e+00
+   19 -6.4128808124179856e-02 -6.0635767184752192e+00 -6.8997640473277917e+00
+   20  3.4388871104450121e+00 -3.8200104001389068e-02  5.1166837878832450e-01
    21 -2.4701212056737192e+00 -9.3941282330265476e+00  5.2105099848053948e-01
-   22  5.7383565771653142e+00  4.8828947154874278e+00 -7.9926266338824732e+00
-   23  6.4376905136579818e+00 -7.0439226225786209e+00  4.6084176140211843e+00
-   24  4.8510712718085323e+00  6.8813453271828884e+00  3.7726541864639174e+00
-   25 -3.4489436588305233e+00 -3.5502395499027601e+00 -6.7416968668150439e+00
-   26  5.4873724451387218e-01  8.5331027006887650e-01 -7.0355245447133861e+00
-   27  3.3486790257685142e+00 -7.6427425596683571e+00  6.9823818008918426e-01
-   28 -5.4974820053188704e+00 -5.2192989519390922e+00  2.9981122024503728e+00
-   29  1.8990657601464958e+00  7.9462823825407645e+00 -2.2852349979707096e+00
+   22  5.7383565771653187e+00  4.8828947154874287e+00 -7.9926266338824732e+00
+   23  6.4376905136579818e+00 -7.0439226225786200e+00  4.6084176140211843e+00
+   24  4.8510712718085323e+00  6.8813453271828884e+00  3.7726541864639156e+00
+   25 -3.4489436588305225e+00 -3.5502395499027584e+00 -6.7416968668150439e+00
+   26  5.4873724451387262e-01  8.5331027006887561e-01 -7.0355245447133861e+00
+   27  3.3486790257685124e+00 -7.6427425596683571e+00  6.9823818008918426e-01
+   28 -5.4974820053188695e+00 -5.2192989519390922e+00  2.9981122024503728e+00
+   29  1.8990657601464966e+00  7.9462823825407645e+00 -2.2852349979707087e+00
    30  8.5847044839182303e+00 -3.5987773729518682e+00  1.9210111641479415e+00
-   31  7.0252868086935667e+00 -3.4623097800839489e+00 -1.1862906778911682e+00
-   32  6.1729069395305345e+00  3.9913522288972123e+00 -3.3335846601483548e+00
-   33 -7.5775036922654033e+00 -5.9605069713583001e+00  4.1414777448263917e+00
-   34 -9.0946996290491056e-01  1.2572967653270477e+00 -5.2123947596604268e+00
-   35 -1.7413957750584443e+00 -9.7866905973519476e+00  9.2507002642295422e-01
-   36 -1.0604503231041353e+00  8.9118947434778093e+00 -3.2649864820235919e-01
-   37 -2.5316818073756524e+00  2.4727832341958438e+00  5.3238709757802045e+00
-   38 -4.3233426310435874e-01  4.8360652833090603e+00 -1.9586012106375454e+00
-   39  6.6090376159255850e+00 -4.8443063100623718e+00  8.3554827564728651e+00
-   40 -7.6762734626138085e-02 -2.7743904987196446e+00 -6.0821504748439743e+00
+   31  7.0252868086935685e+00 -3.4623097800839489e+00 -1.1862906778911682e+00
+   32  6.1729069395305345e+00  3.9913522288972119e+00 -3.3335846601483548e+00
+   33 -7.5775036922654042e+00 -5.9605069713583001e+00  4.1414777448263909e+00
+   34 -9.0946996290491100e-01  1.2572967653270477e+00 -5.2123947596604276e+00
+   35 -1.7413957750584439e+00 -9.7866905973519476e+00  9.2507002642295466e-01
+   36 -1.0604503231041336e+00  8.9118947434778111e+00 -3.2649864820235830e-01
+   37 -2.5316818073756524e+00  2.4727832341958447e+00  5.3238709757802045e+00
+   38 -4.3233426310435785e-01  4.8360652833090612e+00 -1.9586012106375454e+00
+   39  6.6090376159255877e+00 -4.8443063100623744e+00  8.3554827564728669e+00
+   40 -7.6762734626139861e-02 -2.7743904987196455e+00 -6.0821504748439743e+00
    41 -6.1063699317217113e-01  2.7151522550600631e+00  9.2123263221338334e+00
    42  6.2163089480270228e+00 -2.7694305062107678e+00 -5.7921208552013903e+00
-   43 -8.7180001448292499e-01  1.7901126742696198e+00  1.5519575254278921e+00
-   44  7.8526164522640796e-01  2.4185951124909324e+00  1.2604481861672642e+01
+   43 -8.7180001448292632e-01  1.7901126742696181e+00  1.5519575254278912e+00
+   44  7.8526164522640973e-01  2.4185951124909324e+00  1.2604481861672646e+01
    45 -8.0247682250156345e+00  4.9293205753843372e+00 -6.0682015920462939e+00
    46 -7.1949455773882338e+00  6.5987259516018728e+00  5.4937477906872818e+00
-   47  2.1314788601538375e+00  3.3362663032911404e+00  8.4585802162670074e+00
-   48 -8.5076653112250291e+00 -7.1852711589841762e+00  5.5735000792544982e+00
+   47  2.1314788601538401e+00  3.3362663032911439e+00  8.4585802162670092e+00
+   48 -8.5076653112250309e+00 -7.1852711589841753e+00  5.5735000792545000e+00
    49 -5.2670245468846746e+00  6.9877705136631088e+00 -5.1191274136784921e+00
-   50  6.7159251463526664e+00 -1.9613746718933034e+00 -1.5344273158709154e+00
+   50  6.7159251463526681e+00 -1.9613746718933052e+00 -1.5344273158709172e+00
    51 -1.1727851021662977e+01 -5.1582585170714235e-01 -3.4928360372493388e+00
-   52 -1.1984284285057771e-01  1.1918867317733057e+00  3.9396044306165670e+00
-   53  4.9486726742870886e+00  1.0898234069639925e+00  1.0082593834352190e+01
+   52 -1.1984284285057949e-01  1.1918867317733066e+00  3.9396044306165670e+00
+   53  4.9486726742870886e+00  1.0898234069639943e+00  1.0082593834352192e+01
    54  1.9535564702196746e+00  2.2045675779591183e+00 -1.0184339640672373e+01
-   55  1.0985523411199667e+01  3.8088963907017875e-01 -2.0149022524288043e+00
-   56 -1.1393680684316139e+00  3.9820344303361921e+00  5.3281327318845495e-01
+   55  1.0985523411199667e+01  3.8088963907017831e-01 -2.0149022524288047e+00
+   56 -1.1393680684316156e+00  3.9820344303361921e+00  5.3281327318845584e-01
    57 -4.0457598988134817e+00  9.3402867028335077e+00  3.6326633592191828e+00
-   58 -9.5259925551691484e+00 -3.0439646719749209e+00  5.4130118641158047e+00
-   59  6.1684616977984712e+00  6.7515296579212762e+00 -8.2182898830145366e+00
+   58 -9.5259925551691467e+00 -3.0439646719749209e+00  5.4130118641158047e+00
+   59  6.1684616977984694e+00  6.7515296579212736e+00 -8.2182898830145419e+00
    60 -5.4343710487746817e+00  7.8480050696419266e+00 -4.6430620541349326e+00
-   61 -2.5195325804478843e+00 -1.2692534018971337e+01 -1.0104567253349769e-01
+   61 -2.5195325804478834e+00 -1.2692534018971338e+01 -1.0104567253349681e-01
    62  2.6584101684745818e+00  9.8218829465888779e-02  2.4244336018167600e-01
-   63 -5.8030976211176633e+00 -5.8640980265649132e+00 -4.9661385661230621e+00
-   64  5.1854732626889648e+00  5.4062029912491161e+00 -7.4682505070688565e+00
+   63 -5.8030976211176615e+00 -5.8640980265649096e+00 -4.9661385661230604e+00
+   64  5.1854732626889648e+00  5.4062029912491152e+00 -7.4682505070688574e+00
 run_vdwl: -154.378489848664
 run_coul: 0
 run_stress: ! |-
-  -5.4624007123172817e+02 -5.4721759715152484e+02 -5.5903048343882665e+02 -1.6221103215693379e+01 -6.7886936766953410e+00  5.4672709772731153e+01
+  -5.4624007123172805e+02 -5.4721759715152484e+02 -5.5903048343882665e+02 -1.6221103215693166e+01 -6.7886936766953978e+00  5.4672709772731096e+01
 run_forces: ! |2
     1 -7.7710895302100775e+00  9.8421268919149085e-01 -9.2597011523665484e-01
     2  3.7458735949792326e+00 -1.1595362271395059e+01  6.0898696083058723e-01
-    3  3.8507676102829136e-01  2.1249103315545970e+00 -2.1091659350102829e+00
+    3  3.8507676102829136e-01  2.1249103315545970e+00 -2.1091659350102803e+00
     4  1.6152778155646761e+00  5.7848628778240530e-01  1.0402974682179648e+01
     5  2.7649657757706478e+00  4.0900725936990288e+00  6.6835500029952026e+00
     6  6.5865965591105393e+00 -1.8292495063151177e+00  2.0366573729446835e+00
-    7 -3.3307881220012630e+00 -7.0942328484718971e+00 -3.7457028752467059e+00
-    8 -3.0885795093442283e+00  3.4989222472378345e-01 -1.5424167903817163e+00
-    9 -1.4165950829089580e+01 -5.3940768744079381e-02  6.4139844116377986e-01
+    7 -3.3307881220012661e+00 -7.0942328484718979e+00 -3.7457028752467076e+00
+    8 -3.0885795093442283e+00  3.4989222472378523e-01 -1.5424167903817172e+00
+    9 -1.4165950829089580e+01 -5.3940768744078493e-02  6.4139844116377898e-01
    10 -4.2375705486574775e+00  1.5885910226589701e+00 -4.6304296857792444e+00
-   11  2.5005727825222128e+00  2.7999710123559614e+00  8.2537716086095188e+00
-   12  7.2068862770841138e+00 -7.1262985150488740e+00 -5.5812834302209096e+00
-   13 -1.8167920176170453e+00 -5.1670781420170431e-01  1.5646880590075538e+00
+   11  2.5005727825222119e+00  2.7999710123559618e+00  8.2537716086095152e+00
+   12  7.2068862770841138e+00 -7.1262985150488749e+00 -5.5812834302209078e+00
+   13 -1.8167920176170453e+00 -5.1670781420170608e-01  1.5646880590075538e+00
    14  5.8676882814421871e+00  4.0565941081000698e+00 -7.0973772200470240e+00
-   15 -2.5275560092817706e-01  9.3977172310912849e-02 -9.9716762207694138e+00
-   16 -6.9338836089303175e+00  6.0213296077197844e+00  5.1874273368568140e+00
+   15 -2.5275560092817706e-01  9.3977172310914625e-02 -9.9716762207694121e+00
+   16 -6.9338836089303157e+00  6.0213296077197844e+00  5.1874273368568140e+00
    17  8.7953600094300750e+00  2.8793107758462098e+00  4.8499081444476015e+00
-   18 -3.1588600347669251e+00 -3.4138281277311084e+00  3.7471063006923906e+00
+   18 -3.1588600347669233e+00 -3.4138281277311076e+00  3.7471063006923879e+00
    19  3.4879085903840451e-02 -5.8773630155039998e+00 -7.0587843966793908e+00
-   20  3.4330211575164440e+00 -4.1371194520657628e-02  5.1329944991954957e-01
+   20  3.4330211575164431e+00 -4.1371194520657628e-02  5.1329944991954957e-01
    21 -2.4947379150588445e+00 -9.4894349135054981e+00  5.0364943521040173e-01
-   22  5.7290751903491852e+00  4.9148163326514185e+00 -8.0069424396003779e+00
+   22  5.7290751903491843e+00  4.9148163326514211e+00 -8.0069424396003779e+00
    23  6.4733242427884665e+00 -7.0483885816608449e+00  4.6473355322331757e+00
    24  4.6479345521550304e+00  7.0925025187318305e+00  3.8525865642161286e+00
-   25 -3.4506424790473402e+00 -3.5399464500402189e+00 -6.6082903939147188e+00
-   26  5.9997061031751253e-01  6.0541226955683836e-01 -7.0861839854969526e+00
-   27  3.4071088271546022e+00 -7.6531751215214143e+00  7.2787548943419222e-01
-   28 -5.4557756543079119e+00 -5.1680412737283516e+00  2.9604843714511313e+00
+   25 -3.4506424790473402e+00 -3.5399464500402189e+00 -6.6082903939147171e+00
+   26  5.9997061031751298e-01  6.0541226955683747e-01 -7.0861839854969526e+00
+   27  3.4071088271546031e+00 -7.6531751215214117e+00  7.2787548943419267e-01
+   28 -5.4557756543079110e+00 -5.1680412737283543e+00  2.9604843714511335e+00
    29  1.7085911862656871e+00  7.9153761626366883e+00 -2.2614782999669041e+00
-   30  8.6713923717970722e+00 -3.6245305638916414e+00  2.1225785953759368e+00
-   31  6.9792669132115908e+00 -3.4772972717074135e+00 -1.2101233867541827e+00
+   30  8.6713923717970740e+00 -3.6245305638916427e+00  2.1225785953759382e+00
+   31  6.9792669132115899e+00 -3.4772972717074158e+00 -1.2101233867541819e+00
    32  6.1216044738549016e+00  4.1103412878257624e+00 -3.3121730936202827e+00
-   33 -7.6085526931230545e+00 -6.0171298821199670e+00  4.1648313412889255e+00
-   34 -8.0117159692062412e-01  1.2250441373794045e+00 -5.3195806368378307e+00
-   35 -1.8928310703700715e+00 -9.8771124140652624e+00  8.5290010448185205e-01
+   33 -7.6085526931230518e+00 -6.0171298821199679e+00  4.1648313412889264e+00
+   34 -8.0117159692062279e-01  1.2250441373794037e+00 -5.3195806368378324e+00
+   35 -1.8928310703700706e+00 -9.8771124140652606e+00  8.5290010448185027e-01
    36 -1.2972038107481758e+00  8.8905397437812486e+00 -5.6974286702164834e-01
-   37 -2.6749889787982033e+00  2.6387889766527675e+00  5.4489977351032781e+00
-   38 -6.4457329686822096e-01  4.7973248360269380e+00 -2.1412759241677901e+00
+   37 -2.6749889787982042e+00  2.6387889766527675e+00  5.4489977351032781e+00
+   38 -6.4457329686822051e-01  4.7973248360269389e+00 -2.1412759241677897e+00
    39  6.7111987839588494e+00 -4.7388212995722245e+00  8.5076346108378686e+00
-   40 -1.1502944187229440e-01 -2.7838311317517705e+00 -5.8729430758703129e+00
-   41 -9.1359818351046829e-01  2.6073407276930491e+00  9.1031480730908996e+00
+   40 -1.1502944187229529e-01 -2.7838311317517705e+00 -5.8729430758703129e+00
+   41 -9.1359818351046918e-01  2.6073407276930491e+00  9.1031480730908978e+00
    42  6.2516745978205881e+00 -2.8059454405892170e+00 -5.8045100753475420e+00
-   43 -9.0162068561726094e-01  1.7535086383109662e+00  1.5881942260025375e+00
-   44  7.4568957675813063e-01  2.3291210910341831e+00  1.2682491711342710e+01
-   45 -7.8827045512830738e+00  5.1136204143684516e+00 -6.0232742119880056e+00
-   46 -7.1909991859724354e+00  6.5930493717367806e+00  5.4969832160946623e+00
-   47  2.1930190183556797e+00  3.3770787280802130e+00  8.3827321095950467e+00
-   48 -8.4316741550207048e+00 -7.2589166508188452e+00  5.6757900084705000e+00
-   49 -5.2787919951503248e+00  6.9617894250151355e+00 -5.1118372569041028e+00
-   50  6.7549914755953635e+00 -1.9686939048679046e+00 -1.5763956001832360e+00
+   43 -9.0162068561726005e-01  1.7535086383109655e+00  1.5881942260025386e+00
+   44  7.4568957675813063e-01  2.3291210910341849e+00  1.2682491711342710e+01
+   45 -7.8827045512830756e+00  5.1136204143684516e+00 -6.0232742119880056e+00
+   46 -7.1909991859724345e+00  6.5930493717367815e+00  5.4969832160946615e+00
+   47  2.1930190183556797e+00  3.3770787280802104e+00  8.3827321095950467e+00
+   48 -8.4316741550207048e+00 -7.2589166508188434e+00  5.6757900084705000e+00
+   49 -5.2787919951503230e+00  6.9617894250151364e+00 -5.1118372569041028e+00
+   50  6.7549914755953626e+00 -1.9686939048679011e+00 -1.5763956001832342e+00
    51 -1.1722835834823451e+01 -4.6090445788619194e-01 -3.5458019581496889e+00
-   52 -2.9146420150158925e-01  1.0390697544380689e+00  3.8461064397951099e+00
-   53  4.9994022968781895e+00  1.1625746423885346e+00  1.0131719546021975e+01
-   54  1.9501032708877051e+00  2.1828284989853479e+00 -1.0229107175251080e+01
-   55  1.1017951893515445e+01  4.0696912545743419e-01 -2.0395244626507556e+00
-   56 -7.9765871790228693e-01  4.0562421889191471e+00  6.1126701396247074e-01
-   57 -3.9071992996955269e+00  9.4745522825635540e+00  3.5315639655021500e+00
+   52 -2.9146420150158747e-01  1.0390697544380672e+00  3.8461064397951104e+00
+   53  4.9994022968781850e+00  1.1625746423885328e+00  1.0131719546021973e+01
+   54  1.9501032708877042e+00  2.1828284989853461e+00 -1.0229107175251080e+01
+   55  1.1017951893515447e+01  4.0696912545743330e-01 -2.0395244626507560e+00
+   56 -7.9765871790228826e-01  4.0562421889191462e+00  6.1126701396247074e-01
+   57 -3.9071992996955269e+00  9.4745522825635557e+00  3.5315639655021500e+00
    58 -9.7049015797211631e+00 -2.9167333408943041e+00  5.4251373767880153e+00
-   59  6.2022134360845467e+00  6.8057985261686955e+00 -8.1728610238859503e+00
-   60 -5.4918491605506929e+00  7.8759347682481566e+00 -4.6821853616106752e+00
+   59  6.2022134360845458e+00  6.8057985261686946e+00 -8.1728610238859503e+00
+   60 -5.4918491605506929e+00  7.8759347682481584e+00 -4.6821853616106788e+00
    61 -2.4999011490572789e+00 -1.2787139053923346e+01 -2.1638212824307607e-01
-   62  2.6906159661430955e+00  1.3928009268586639e-01  2.0167150507734921e-01
-   63 -5.8283969248223002e+00 -5.9257942363533367e+00 -5.0040717151583411e+00
+   62  2.6906159661430942e+00  1.3928009268586861e-01  2.0167150507734788e-01
+   63 -5.8283969248223002e+00 -5.9257942363533367e+00 -5.0040717151583429e+00
    64  5.2440455790444869e+00  5.4539376835505564e+00 -7.4979555890288445e+00
 ...
diff --git a/unittest/force-styles/tests/manybody-pair-tersoff_zbl_shift.yaml b/unittest/force-styles/tests/manybody-pair-tersoff_zbl_shift.yaml
index 75dafe7449..69b63cf259 100644
--- a/unittest/force-styles/tests/manybody-pair-tersoff_zbl_shift.yaml
+++ b/unittest/force-styles/tests/manybody-pair-tersoff_zbl_shift.yaml
@@ -1,7 +1,8 @@
 ---
-lammps_version: 24 Dec 2020
-date_generated: Mon Jan 11 03:57:49 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:21 2021
 epsilon: 5e-11
+skip_tests: gpu intel
 prerequisites: ! |
   pair tersoff/zbl
 pre_commands: ! |
diff --git a/unittest/force-styles/tests/manybody-pair-vashishta.yaml b/unittest/force-styles/tests/manybody-pair-vashishta.yaml
index 1b19a12387..8f5e6373eb 100644
--- a/unittest/force-styles/tests/manybody-pair-vashishta.yaml
+++ b/unittest/force-styles/tests/manybody-pair-vashishta.yaml
@@ -1,12 +1,12 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:33 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:21 2021
 epsilon: 5e-13
 prerequisites: ! |
   pair vashishta
 pre_commands: ! |
   variable newton_pair delete
-  variable newton_pair index on
+  if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! ""
 input_file: in.manybody
 pair_style: vashishta
diff --git a/unittest/force-styles/tests/manybody-pair-vashishta_table.yaml b/unittest/force-styles/tests/manybody-pair-vashishta_table.yaml
index 8017dc4644..466e9ff412 100644
--- a/unittest/force-styles/tests/manybody-pair-vashishta_table.yaml
+++ b/unittest/force-styles/tests/manybody-pair-vashishta_table.yaml
@@ -1,12 +1,12 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:33 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:09:21 2021
 epsilon: 1e-12
 prerequisites: ! |
   pair vashishta/table
 pre_commands: ! |
   variable newton_pair delete
-  variable newton_pair index on
+  if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! ""
 input_file: in.manybody
 pair_style: vashishta/table 10000 0.2
diff --git a/unittest/force-styles/tests/manybody-pair_edip_multi.yaml b/unittest/force-styles/tests/manybody-pair_edip_multi.yaml
index ae1200100b..5aa31dcc9e 100644
--- a/unittest/force-styles/tests/manybody-pair_edip_multi.yaml
+++ b/unittest/force-styles/tests/manybody-pair_edip_multi.yaml
@@ -6,7 +6,7 @@ prerequisites: ! |
   pair edip/multi
 pre_commands: ! |
   variable newton_pair delete
-  variable newton_pair index on
+  if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! ""
 input_file: in.manybody
 pair_style: edip/multi
diff --git a/unittest/force-styles/tests/mol-pair-beck.yaml b/unittest/force-styles/tests/mol-pair-beck.yaml
index 160ed57874..ca74372e4c 100644
--- a/unittest/force-styles/tests/mol-pair-beck.yaml
+++ b/unittest/force-styles/tests/mol-pair-beck.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:10 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:38 2021
 epsilon: 5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-born.yaml b/unittest/force-styles/tests/mol-pair-born.yaml
index 05e77a49b5..11011100d1 100644
--- a/unittest/force-styles/tests/mol-pair-born.yaml
+++ b/unittest/force-styles/tests/mol-pair-born.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:10 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:38 2021
 epsilon: 5e-14
 prerequisites: ! |
   atom full
@@ -9,22 +9,22 @@ pre_commands: ! ""
 post_commands: ! ""
 input_file: in.fourmol
 pair_style: born 8.0
-pair_coeff: ! "1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613
-  141.547923828784 \n1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663
-  4.09225030876458 \n1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725
-  403.51858739517 \n1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061
-  303.336540547726 \n1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061
-  303.336540547726 \n2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071
-  0.177172207445923 \n2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284
-  17.5662073921955 \n2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855
-  0.000703093129207124 \n2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145
-  12.548008396489 \n3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117
-  1019.38354056979 \n3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624
-  778.254162800904 \n3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624
-  778.254162800904 \n4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
-  592.979935420722 \n4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
-  592.979935420722 \n5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
-  592.979935420722\n"
+pair_coeff: ! |
+  1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784
+  1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458
+  1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517
+  1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
+  1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
+  2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923
+  2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955
+  2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124
+  2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489
+  3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979
+  3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
+  3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
+  4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
+  4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
+  5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
 extract: ! |
   a 2
   c 2
diff --git a/unittest/force-styles/tests/mol-pair-born_coul_dsf.yaml b/unittest/force-styles/tests/mol-pair-born_coul_dsf.yaml
index c139bd0bc2..6280c9a9f3 100644
--- a/unittest/force-styles/tests/mol-pair-born_coul_dsf.yaml
+++ b/unittest/force-styles/tests/mol-pair-born_coul_dsf.yaml
@@ -1,7 +1,7 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:10 202
-epsilon: 5e-14
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:38 2021
+epsilon: 7.5e-14
 prerequisites: ! |
   atom full
   pair born/coul/dsf
@@ -9,22 +9,22 @@ pre_commands: ! ""
 post_commands: ! ""
 input_file: in.fourmol
 pair_style: born/coul/dsf 0.25 8.0
-pair_coeff: ! "1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613
-  141.547923828784 \n1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663
-  4.09225030876458 \n1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725
-  403.51858739517 \n1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061
-  303.336540547726 \n1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061
-  303.336540547726 \n2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071
-  0.177172207445923 \n2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284
-  17.5662073921955 \n2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855
-  0.000703093129207124 \n2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145
-  12.548008396489 \n3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117
-  1019.38354056979 \n3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624
-  778.254162800904 \n3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624
-  778.254162800904 \n4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
-  592.979935420722 \n4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
-  592.979935420722 \n5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
-  592.979935420722\n"
+pair_coeff: ! |
+  1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784
+  1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458
+  1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517
+  1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
+  1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
+  2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923
+  2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955
+  2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124
+  2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489
+  3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979
+  3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
+  3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
+  4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
+  4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
+  5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
 extract: ! ""
 natoms: 29
 init_vdwl: 225.01325775005
diff --git a/unittest/force-styles/tests/mol-pair-born_coul_dsf_cs.yaml b/unittest/force-styles/tests/mol-pair-born_coul_dsf_cs.yaml
index 5389455593..fa49c094f3 100644
--- a/unittest/force-styles/tests/mol-pair-born_coul_dsf_cs.yaml
+++ b/unittest/force-styles/tests/mol-pair-born_coul_dsf_cs.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:10 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:39 2021
 epsilon: 5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-born_coul_long.yaml b/unittest/force-styles/tests/mol-pair-born_coul_long.yaml
index e831e0da9c..d46525ad6c 100644
--- a/unittest/force-styles/tests/mol-pair-born_coul_long.yaml
+++ b/unittest/force-styles/tests/mol-pair-born_coul_long.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:10 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:39 2021
 epsilon: 7.5e-14
 prerequisites: ! |
   atom full
@@ -14,22 +14,22 @@ post_commands: ! |
   kspace_modify compute no
 input_file: in.fourmol
 pair_style: born/coul/long 8.0
-pair_coeff: ! "1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613
-  141.547923828784 \n1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663
-  4.09225030876458 \n1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725
-  403.51858739517 \n1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061
-  303.336540547726 \n1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061
-  303.336540547726 \n2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071
-  0.177172207445923 \n2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284
-  17.5662073921955 \n2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855
-  0.000703093129207124 \n2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145
-  12.548008396489 \n3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117
-  1019.38354056979 \n3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624
-  778.254162800904 \n3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624
-  778.254162800904 \n4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
-  592.979935420722 \n4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
-  592.979935420722 \n5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
-  592.979935420722 \n"
+pair_coeff: ! |
+  1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784
+  1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458
+  1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517
+  1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
+  1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
+  2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923
+  2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955
+  2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124
+  2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489
+  3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979
+  3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
+  3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
+  4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
+  4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
+  5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
 extract: ! |
   cut_coul 0
 natoms: 29
diff --git a/unittest/force-styles/tests/mol-pair-born_coul_long_cs.yaml b/unittest/force-styles/tests/mol-pair-born_coul_long_cs.yaml
index 0b60d5f627..56de63afb8 100644
--- a/unittest/force-styles/tests/mol-pair-born_coul_long_cs.yaml
+++ b/unittest/force-styles/tests/mol-pair-born_coul_long_cs.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:10 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:39 2021
 epsilon: 7.5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-born_coul_msm.yaml b/unittest/force-styles/tests/mol-pair-born_coul_msm.yaml
index e0def1f392..c4c907a1e0 100644
--- a/unittest/force-styles/tests/mol-pair-born_coul_msm.yaml
+++ b/unittest/force-styles/tests/mol-pair-born_coul_msm.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:10 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:39 2021
 epsilon: 5e-14
 prerequisites: ! |
   atom full
@@ -15,22 +15,22 @@ post_commands: ! |
   kspace_modify pressure/scalar no # required for USER-OMP with msm
 input_file: in.fourmol
 pair_style: born/coul/msm 12.0
-pair_coeff: ! "1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613
-  141.547923828784 \n1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663
-  4.09225030876458 \n1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725
-  403.51858739517 \n1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061
-  303.336540547726 \n1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061
-  303.336540547726 \n2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071
-  0.177172207445923 \n2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284
-  17.5662073921955 \n2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855
-  0.000703093129207124 \n2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145
-  12.548008396489 \n3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117
-  1019.38354056979 \n3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624
-  778.254162800904 \n3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624
-  778.254162800904 \n4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
-  592.979935420722 \n4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
-  592.979935420722 \n5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
-  592.979935420722 \n"
+pair_coeff: ! |
+  1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784
+  1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458
+  1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517
+  1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
+  1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
+  2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923
+  2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955
+  2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124
+  2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489
+  3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979
+  3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
+  3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
+  4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
+  4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
+  5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
 extract: ! |
   cut_coul 0
 natoms: 29
diff --git a/unittest/force-styles/tests/mol-pair-born_coul_msm_table.yaml b/unittest/force-styles/tests/mol-pair-born_coul_msm_table.yaml
index fe6a0faf84..75f0f76a44 100644
--- a/unittest/force-styles/tests/mol-pair-born_coul_msm_table.yaml
+++ b/unittest/force-styles/tests/mol-pair-born_coul_msm_table.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:10 202
+lammps_version: 10 Mar 2021
+date_generated: Fri Apr  2 15:14:43 202
 epsilon: 5e-14
 prerequisites: ! |
   atom full
@@ -15,22 +15,22 @@ post_commands: ! |
   kspace_modify pressure/scalar no # required for USER-OMP with msm
 input_file: in.fourmol
 pair_style: born/coul/msm 12.0
-pair_coeff: ! "1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613
-  141.547923828784 \n1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663
-  4.09225030876458 \n1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725
-  403.51858739517 \n1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061
-  303.336540547726 \n1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061
-  303.336540547726 \n2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071
-  0.177172207445923 \n2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284
-  17.5662073921955 \n2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855
-  0.000703093129207124 \n2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145
-  12.548008396489 \n3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117
-  1019.38354056979 \n3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624
-  778.254162800904 \n3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624
-  778.254162800904 \n4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
-  592.979935420722 \n4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
-  592.979935420722 \n5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
-  592.979935420722 \n"
+pair_coeff: ! |
+  1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784
+  1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458
+  1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517
+  1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
+  1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
+  2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923
+  2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955
+  2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124
+  2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489
+  3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979
+  3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
+  3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
+  4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
+  4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
+  5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
 extract: ! |
   cut_coul 0
 natoms: 29
diff --git a/unittest/force-styles/tests/mol-pair-born_coul_table_cs.yaml b/unittest/force-styles/tests/mol-pair-born_coul_table_cs.yaml
index 79dd45154b..d2ff07b2b8 100644
--- a/unittest/force-styles/tests/mol-pair-born_coul_table_cs.yaml
+++ b/unittest/force-styles/tests/mol-pair-born_coul_table_cs.yaml
@@ -1,7 +1,8 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:10 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:39 2021
 epsilon: 7.5e-14
+skip_tests: gpu
 prerequisites: ! |
   atom full
   pair born/coul/long/cs
diff --git a/unittest/force-styles/tests/mol-pair-born_coul_wolf.yaml b/unittest/force-styles/tests/mol-pair-born_coul_wolf.yaml
index f3c37e100a..797cec95a1 100644
--- a/unittest/force-styles/tests/mol-pair-born_coul_wolf.yaml
+++ b/unittest/force-styles/tests/mol-pair-born_coul_wolf.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:11 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:39 2021
 epsilon: 5e-14
 prerequisites: ! |
   atom full
@@ -9,22 +9,22 @@ pre_commands: ! ""
 post_commands: ! ""
 input_file: in.fourmol
 pair_style: born/coul/wolf 0.25 8.0
-pair_coeff: ! "1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613
-  141.547923828784 \n1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663
-  4.09225030876458 \n1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725
-  403.51858739517 \n1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061
-  303.336540547726 \n1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061
-  303.336540547726 \n2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071
-  0.177172207445923 \n2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284
-  17.5662073921955 \n2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855
-  0.000703093129207124 \n2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145
-  12.548008396489 \n3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117
-  1019.38354056979 \n3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624
-  778.254162800904 \n3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624
-  778.254162800904 \n4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
-  592.979935420722 \n4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
-  592.979935420722 \n5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912
-  592.979935420722\n"
+pair_coeff: ! |
+  1 1 2.51937098847838 0.148356076521964 1.82166848001002 29.0375806150613 141.547923828784
+  1 2 2.87560097202631 0.103769845319212 1.18949647259382 1.7106306969663 4.09225030876458
+  1 3 2.73333746288062 0.169158133709025 2.06291417638668 63.7180294456725 403.51858739517
+  1 4 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
+  1 5 2.51591531388789 0.166186965980131 2.01659390849669 49.622913109061 303.336540547726
+  2 2 1.0594557710255 0.281261664467988 0.314884389172266 0.271080184997071 0.177172207445923
+  2 3 2.12127488295383 0.124576922646243 1.46526793359105 5.10367785279284 17.5662073921955
+  2 4 0.523836115049206 0.140093804714855 0.262040872137659 0.00432916334694855 0.000703093129207124
+  2 5 2.36887234111228 0.121604450909563 1.39946581861656 3.82529730669145 12.548008396489
+  3 3 2.81831917530019 0.189944649028137 2.31041576143228 127.684271782117 1019.38354056979
+  3 4 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
+  3 5 2.5316180773506 0.186976803503293 2.26748506873271 100.602835334624 778.254162800904
+  4 4 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
+  4 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
+  5 5 2.63841820292211 0.184008285863681 2.19742633928911 79.1465822481912 592.979935420722
 extract: ! ""
 natoms: 29
 init_vdwl: 225.01325775005
diff --git a/unittest/force-styles/tests/mol-pair-born_coul_wolf_cs.yaml b/unittest/force-styles/tests/mol-pair-born_coul_wolf_cs.yaml
index ab13302868..33323ccdd6 100644
--- a/unittest/force-styles/tests/mol-pair-born_coul_wolf_cs.yaml
+++ b/unittest/force-styles/tests/mol-pair-born_coul_wolf_cs.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:11 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:40 2021
 epsilon: 5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-buck.yaml b/unittest/force-styles/tests/mol-pair-buck.yaml
index 6600c63b4f..6f4cd2474b 100644
--- a/unittest/force-styles/tests/mol-pair-buck.yaml
+++ b/unittest/force-styles/tests/mol-pair-buck.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:11 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:40 2021
 epsilon: 6e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-buck_coul_cut.yaml b/unittest/force-styles/tests/mol-pair-buck_coul_cut.yaml
index 928473176d..5784f2e82b 100644
--- a/unittest/force-styles/tests/mol-pair-buck_coul_cut.yaml
+++ b/unittest/force-styles/tests/mol-pair-buck_coul_cut.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:11 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:40 2021
 epsilon: 5e-14
 prerequisites: ! |
   atom full
@@ -25,7 +25,9 @@ pair_coeff: ! |
   4 4 127198.698386798 0.207005479340455 37.2289658745028
   4 5 127198.698386798 0.207005479340455 37.2289658745028
   5 5 127198.698386798 0.207005479340455 37.2289658745028
-extract: ! ""
+extract: |
+  a 2
+  c 2
 natoms: 29
 init_vdwl: 143.749538808172
 init_coul: -127.494586297384
diff --git a/unittest/force-styles/tests/mol-pair-buck_coul_long.yaml b/unittest/force-styles/tests/mol-pair-buck_coul_long.yaml
index 07606715b8..d17aa0f656 100644
--- a/unittest/force-styles/tests/mol-pair-buck_coul_long.yaml
+++ b/unittest/force-styles/tests/mol-pair-buck_coul_long.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:11 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:40 2021
 epsilon: 4e-13
 prerequisites: ! |
   atom full
@@ -30,7 +30,9 @@ pair_coeff: ! |
   4 4 127198.698386798 0.207005479340455 37.2289658745028
   4 5 127198.698386798 0.207005479340455 37.2289658745028
   5 5 127198.698386798 0.207005479340455 37.2289658745028
-extract: ! ""
+extract: |
+  a 2
+  c 2
 natoms: 29
 init_vdwl: 143.749538808172
 init_coul: 225.821815126925
diff --git a/unittest/force-styles/tests/mol-pair-buck_coul_long_cs.yaml b/unittest/force-styles/tests/mol-pair-buck_coul_long_cs.yaml
index f4ee478ef8..4667f63a75 100644
--- a/unittest/force-styles/tests/mol-pair-buck_coul_long_cs.yaml
+++ b/unittest/force-styles/tests/mol-pair-buck_coul_long_cs.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:11 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:40 2021
 epsilon: 5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-buck_coul_msm.yaml b/unittest/force-styles/tests/mol-pair-buck_coul_msm.yaml
index ca38b6369d..2a41370f62 100644
--- a/unittest/force-styles/tests/mol-pair-buck_coul_msm.yaml
+++ b/unittest/force-styles/tests/mol-pair-buck_coul_msm.yaml
@@ -1,7 +1,7 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:11 202
-epsilon: 2e-13
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:40 2021
+epsilon: 2.5e-13
 prerequisites: ! |
   atom full
   pair buck/coul/msm
@@ -32,7 +32,9 @@ pair_coeff: ! |
   4 4 127198.698386798 0.207005479340455 37.2289658745028
   4 5 127198.698386798 0.207005479340455 37.2289658745028
   5 5 127198.698386798 0.207005479340455 37.2289658745028
-extract: ! ""
+extract: |
+  a 2
+  c 2
 natoms: 29
 init_vdwl: 143.749538808172
 init_coul: 226.465163473713
diff --git a/unittest/force-styles/tests/mol-pair-buck_coul_msm_table.yaml b/unittest/force-styles/tests/mol-pair-buck_coul_msm_table.yaml
index 24a23bb444..8538187649 100644
--- a/unittest/force-styles/tests/mol-pair-buck_coul_msm_table.yaml
+++ b/unittest/force-styles/tests/mol-pair-buck_coul_msm_table.yaml
@@ -1,7 +1,8 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:11 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:40 2021
 epsilon: 2e-13
+skip_tests: gpu
 prerequisites: ! |
   atom full
   pair buck/coul/msm
@@ -32,7 +33,9 @@ pair_coeff: ! |
   4 4 127198.698386798 0.207005479340455 37.2289658745028
   4 5 127198.698386798 0.207005479340455 37.2289658745028
   5 5 127198.698386798 0.207005479340455 37.2289658745028
-extract: ! ""
+extract: |
+  a 2
+  c 2
 natoms: 29
 init_vdwl: 143.749538808172
 init_coul: 226.465163473713
diff --git a/unittest/force-styles/tests/mol-pair-buck_coul_table.yaml b/unittest/force-styles/tests/mol-pair-buck_coul_table.yaml
index 5e89b1ddf7..0c83565144 100644
--- a/unittest/force-styles/tests/mol-pair-buck_coul_table.yaml
+++ b/unittest/force-styles/tests/mol-pair-buck_coul_table.yaml
@@ -1,7 +1,8 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:11 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:40 2021
 epsilon: 5e-12
+skip_tests: gpu
 prerequisites: ! |
   atom full
   pair buck/coul/long
@@ -30,7 +31,9 @@ pair_coeff: ! |
   4 4 127198.698386798 0.207005479340455 37.2289658745028
   4 5 127198.698386798 0.207005479340455 37.2289658745028
   5 5 127198.698386798 0.207005479340455 37.2289658745028
-extract: ! ""
+extract: |
+  a 2
+  c 2
 natoms: 29
 init_vdwl: 143.749538808172
 init_coul: 225.821851347828
diff --git a/unittest/force-styles/tests/mol-pair-buck_coul_table_cs.yaml b/unittest/force-styles/tests/mol-pair-buck_coul_table_cs.yaml
index 800e9fe8c4..fed44214d8 100644
--- a/unittest/force-styles/tests/mol-pair-buck_coul_table_cs.yaml
+++ b/unittest/force-styles/tests/mol-pair-buck_coul_table_cs.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:11 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:41 2021
 epsilon: 5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-buck_long_coul_long.yaml b/unittest/force-styles/tests/mol-pair-buck_long_coul_long.yaml
index 0cf95ba93b..df11a0547c 100644
--- a/unittest/force-styles/tests/mol-pair-buck_long_coul_long.yaml
+++ b/unittest/force-styles/tests/mol-pair-buck_long_coul_long.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:11 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:41 2021
 epsilon: 2e-09
 prerequisites: ! |
   atom full
@@ -9,6 +9,7 @@ prerequisites: ! |
 pre_commands: ! ""
 post_commands: ! |
   pair_modify table 0
+  pair_modify table/disp 0
   kspace_style ewald/disp 1.0e-6
   kspace_modify gewald 0.3
   kspace_modify compute no
@@ -32,72 +33,72 @@ pair_coeff: ! |
   5 5 127198.698386798 0.207005479340455 37.2289658745028
 extract: ! ""
 natoms: 29
-init_vdwl: 143.844961202964
+init_vdwl: 143.844978614334
 init_coul: 225.821815126925
 init_stress: ! |2-
-   2.6272111873723196e+02  2.4458742404218080e+02  4.2242967619246474e+02 -4.9851077637716458e+01  2.3789370276650072e+01  5.6295168409689467e+01
+   2.6272115366310851e+02  2.4458745276042501e+02  4.2242971713439869e+02 -4.9851077224341211e+01  2.3789370660435189e+01  5.6295145580816097e+01
 init_forces: ! |2
-    1 -1.4505624410494478e+00  3.8004146845640946e+01  4.9065031053880901e+01
-    2  2.3385004323266994e+01  1.6548373003634683e+01 -2.9130977751412878e+01
-    3 -1.9512019437951746e+01 -5.0838222458975778e+01 -2.0151694098876884e+01
-    4 -4.2904209818932246e+00  1.1246498890619860e+00 -3.2387274210462231e+00
-    5 -1.8674709846410773e+00 -1.5566490773014534e+00  6.0082552497191397e+00
-    6 -6.9625355347470915e+01  7.3169400283632356e+01  6.3503698624949230e+01
-    7  2.2872748139782947e-02 -2.0565225036292986e+01 -1.2607142869450965e+02
-    8  1.1996695065424641e+00 -1.8715100009380692e+00  3.7423138153540876e+01
-    9  1.2011042893923937e+01  5.3887310332750928e+00  4.7397823880093092e+01
-   10  4.8241827191543997e+01 -6.2511416543000180e+01 -1.8155085286183130e+01
-   11 -2.0864825271762375e+00 -1.9912622313285950e+00 -5.4830247539805992e+00
-   12  1.1616718033393738e+01  3.5495575455578630e+00 -2.2659927233488144e+00
-   13  4.3604500704930667e+00 -1.7673671146127139e+00 -2.5819544454075111e-01
-   14 -2.8754771443668155e+00  7.2404586566233820e-01 -4.7880073941201999e+00
-   15  2.4933061678330612e-01  4.4129067076138435e+00  6.2372609624633168e-01
-   16  4.0308368847826046e+01 -3.2807263621689664e+01 -8.8340531400600753e+01
-   17 -3.8534551365139798e+01  3.0771085961339129e+01  9.2205187827301017e+01
-   18  3.5576850500834917e-01  4.7710862431354206e+00 -7.8576979196455978e+00
-   19  1.9901900021180869e+00 -7.2120494406854874e-01  5.5217488469162515e+00
-   20 -2.9133095976939076e+00 -3.9873825539762580e+00  4.1252912728686368e+00
-   21 -8.8829720545896826e+00 -8.3744024680716311e+00  2.7526234064504237e+01
-   22 -1.5742514391100176e+01 -4.8231234667069982e+00 -2.1626154413397067e+01
-   23  2.4211676287893816e+01  1.3610504586141577e+01 -5.3979045461797428e+00
-   24  5.3565422099278761e+00 -2.4298981889237417e+01  1.3585253788291306e+01
-   25 -2.1457575285633951e+01  1.0104637714343605e+00 -1.7195902085341874e+01
-   26  1.5538242805947316e+01  2.3034633528199404e+01  2.9964006765042197e+00
-   27  4.6260665161027301e+00 -2.6306305085064849e+01  9.9386139884880809e+00
-   28 -2.3342848199176302e+01  7.6603913259359970e+00 -1.5178322120241885e+01
-   29  1.9107789198971762e+01  1.8640339901000139e+01  5.2192425301227203e+00
-run_vdwl: 143.664033848008
-run_coul: 225.788771362758
+    1 -1.4505626034745036e+00  3.8004147184195531e+01  4.9065031148995793e+01
+    2  2.3385004350396244e+01  1.6548373059368291e+01 -2.9130977758085685e+01
+    3 -1.9512020703537843e+01 -5.0838221276192705e+01 -2.0151693376982845e+01
+    4 -4.2904209888378588e+00  1.1246498928035378e+00 -3.2387274227466589e+00
+    5 -1.8674710698629744e+00 -1.5566491115857672e+00  6.0082553420196669e+00
+    6 -6.9625355082065013e+01  7.3169399799559514e+01  6.3503698019226839e+01
+    7  2.2868369509643660e-02 -2.0565222793052861e+01 -1.2607143811848930e+02
+    8  1.1996681428294511e+00 -1.8715118510036990e+00  3.7423149521601651e+01
+    9  1.2011042862979503e+01  5.3887311217158382e+00  4.7397824041093678e+01
+   10  4.8241808301884696e+01 -6.2511419298758931e+01 -1.8155088068620010e+01
+   11 -2.0864824068805468e+00 -1.9912626693428330e+00 -5.4830251319223384e+00
+   12  1.1616736334318013e+01  3.5495698468481334e+00 -2.2660038170498109e+00
+   13  4.3604501552112307e+00 -1.7673670999803819e+00 -2.5819547541081661e-01
+   14 -2.8754771032183997e+00  7.2404590909978195e-01 -4.7880074893069073e+00
+   15  2.4933085503479277e-01  4.4129068756699281e+00  6.2372602282041478e-01
+   16  4.0308375460979065e+01 -3.2807273819944662e+01 -8.8340521147615505e+01
+   17 -3.8534551008005820e+01  3.0771085172025348e+01  9.2205189697673958e+01
+   18  3.5576858779624221e-01  4.7710863658439413e+00 -7.8576980468242379e+00
+   19  1.9901899970750361e+00 -7.2120494775865229e-01  5.5217488427612249e+00
+   20 -2.9133095915866951e+00 -3.9873825487101766e+00  4.1252912739135876e+00
+   21 -8.8829720356918820e+00 -8.3744024885830814e+00  2.7526234045306790e+01
+   22 -1.5742514391939986e+01 -4.8231234673901637e+00 -2.1626154414085931e+01
+   23  2.4211676289077477e+01  1.3610504586446947e+01 -5.3979045459272461e+00
+   24  5.3565422529126572e+00 -2.4298981872347689e+01  1.3585253853834935e+01
+   25 -2.1457575287597841e+01  1.0104637707756350e+00 -1.7195902082789587e+01
+   26  1.5538242811329107e+01  2.3034633531441880e+01  2.9964006799739407e+00
+   27  4.6260665022300582e+00 -2.6306305097469373e+01  9.9386139962313145e+00
+   28 -2.3342848199954272e+01  7.6603913255018758e+00 -1.5178322120320068e+01
+   29  1.9107789199090401e+01  1.8640339900824774e+01  5.2192425307232284e+00
+run_vdwl: 143.664052390025
+run_coul: 225.78877136265
 run_stress: ! |2-
-   2.6298251505235868e+02  2.4459390353665563e+02  4.2108843574777688e+02 -4.9575317711225544e+01  2.3909358907758179e+01  5.6450588933021592e+01
+   2.6298255053149916e+02  2.4459393805653841e+02  4.2108847711322130e+02 -4.9575323006225169e+01  2.3909358002752519e+01  5.6450569769884474e+01
 run_forces: ! |2
-    1 -1.3652720446656716e+00  3.7954572140886413e+01  4.8884538610219984e+01
-    2  2.3313139975676521e+01  1.6527407427439215e+01 -2.8962850556748574e+01
-    3 -1.9564712492477259e+01 -5.0756725254438585e+01 -2.0129969655577696e+01
-    4 -4.2684079132961532e+00  1.1154799200799748e+00 -3.2315050710172626e+00
-    5 -1.8626808257808209e+00 -1.5514191365901677e+00  5.9922525317567326e+00
-    6 -6.9327725793824527e+01  7.2910029709312454e+01  6.2943842478017125e+01
-    7  3.2729296511785085e-02 -2.0499844250721825e+01 -1.2523227297784275e+02
-    8  9.0645129380789513e-01 -1.5931691793865552e+00  3.7347008229957787e+01
-    9  1.1981987334884325e+01  5.2954472303848910e+00  4.7222348781695430e+01
-   10  4.8288299691503205e+01 -6.2566569339379377e+01 -1.8224017564064091e+01
-   11 -2.0738715074249523e+00 -1.9563279663018796e+00 -5.4254319559511295e+00
-   12  1.1610862764961743e+01  3.5316918655662044e+00 -2.3173751221395720e+00
-   13  4.3429255708311079e+00 -1.7528672352564680e+00 -2.5697582206668895e-01
-   14 -2.8597049731416870e+00  7.1516577588292751e-01 -4.7422665041230756e+00
-   15  2.4141777805199607e-01  4.4181497005137018e+00  6.3284863696190541e-01
-   16  4.0232203794586695e+01 -3.2797821300800962e+01 -8.8231810120087630e+01
-   17 -3.8475340336751799e+01  3.0789552016439433e+01  9.2071434975793437e+01
-   18  3.0444737165682245e-01  4.7206637253266726e+00 -7.8186561033362132e+00
-   19  2.0279176824528000e+00 -6.9153978261739135e-01  5.5370947284278174e+00
-   20 -2.8995246410850308e+00 -3.9661906680569294e+00  4.0718950075472362e+00
-   21 -8.9482093919054275e+00 -8.3621998308864107e+00  2.7577075884535351e+01
-   22 -1.5805953773942205e+01 -4.8572145959519402e+00 -2.1662217002199810e+01
-   23  2.4340519096091096e+01  1.3631551507334764e+01 -5.4129063248356344e+00
-   24  5.5331809337240436e+00 -2.4561349924805576e+01  1.3801516502339091e+01
-   25 -2.1784339531775434e+01  1.0179046192128527e+00 -1.7474990059161328e+01
-   26  1.5689568156175840e+01  2.3291559483700894e+01  3.0620904827826170e+00
-   27  4.7026950421097862e+00 -2.6383838671315459e+01  9.9362503961500153e+00
-   28 -2.3442655453950238e+01  7.6899620172100764e+00 -1.5219891622806223e+01
-   29  1.9130052896995540e+01  1.8687939997219068e+01  5.2629392157731738e+00
+    1 -1.3652720834577341e+00  3.7954573432779917e+01  4.8884538769138338e+01
+    2  2.3313140000366758e+01  1.6527407480878715e+01 -2.8962850562818822e+01
+    3 -1.9564718670724936e+01 -5.0756718987621646e+01 -2.0129965484716372e+01
+    4 -4.2684080401728961e+00  1.1154798912797066e+00 -3.2315051383711020e+00
+    5 -1.8626810692630200e+00 -1.5514196446909378e+00  5.9922527671295303e+00
+    6 -6.9327720409994853e+01  7.2910023757618887e+01  6.2943838473388915e+01
+    7  3.2725394906065901e-02 -2.0499842417893980e+01 -1.2523228162779102e+02
+    8  9.0645146796449960e-01 -1.5931711516900440e+00  3.7347017369470542e+01
+    9  1.1981987319613346e+01  5.2954473123148720e+00  4.7222348956569590e+01
+   10  4.8288281212283742e+01 -6.2566570322889454e+01 -1.8224021907990483e+01
+   11 -2.0738715105412719e+00 -1.9563279903586321e+00 -5.4254319984735320e+00
+   12  1.1610878367908992e+01  3.5317032256430076e+00 -2.3173846571471395e+00
+   13  4.3429256472591025e+00 -1.7528672157398184e+00 -2.5697584881970975e-01
+   14 -2.8597049514773167e+00  7.1516578275653253e-01 -4.7422665431420148e+00
+   15  2.4141798790025348e-01  4.4181498659013112e+00  6.3284857350558965e-01
+   16  4.0232210797970701e+01 -3.2797832127730494e+01 -8.8231799256317260e+01
+   17 -3.8475339975415856e+01  3.0789551133759257e+01  9.2071437068448233e+01
+   18  3.0444744501753151e-01  4.7206638357915631e+00 -7.8186562242979116e+00
+   19  2.0279176776152252e+00 -6.9153978564093010e-01  5.5370947240235608e+00
+   20 -2.8995246349425892e+00 -3.9661906625562011e+00  4.0718950082869085e+00
+   21 -8.9482093741669626e+00 -8.3621998525228864e+00  2.7577075866251551e+01
+   22 -1.5805953774649829e+01 -4.8572145967141411e+00 -2.1662217002957558e+01
+   23  2.4340519097230196e+01  1.3631551507602921e+01 -5.4129063246281666e+00
+   24  5.5331809763522193e+00 -2.4561349908059270e+01  1.3801516566834152e+01
+   25 -2.1784339528699515e+01  1.0179046212252338e+00 -1.7474990048927918e+01
+   26  1.5689568160812019e+01  2.3291559486515375e+01  3.0620904858297013e+00
+   27  4.7026950277510515e+00 -2.6383838683693700e+01  9.9362504040370077e+00
+   28 -2.3442655457776933e+01  7.6899620159252651e+00 -1.5219891624415277e+01
+   29  1.9130052900332021e+01  1.8687939997809593e+01  5.2629392179006302e+00
 ...
diff --git a/unittest/force-styles/tests/mol-pair-buck_long_coul_off.yaml b/unittest/force-styles/tests/mol-pair-buck_long_coul_off.yaml
index 1c8ab223e0..475e588687 100644
--- a/unittest/force-styles/tests/mol-pair-buck_long_coul_off.yaml
+++ b/unittest/force-styles/tests/mol-pair-buck_long_coul_off.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:11 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:41 2021
 epsilon: 2e-09
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-buck_long_cut_coul_long.yaml b/unittest/force-styles/tests/mol-pair-buck_long_cut_coul_long.yaml
index 4c54416a19..d51ff36d84 100644
--- a/unittest/force-styles/tests/mol-pair-buck_long_cut_coul_long.yaml
+++ b/unittest/force-styles/tests/mol-pair-buck_long_cut_coul_long.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:11 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:41 2021
 epsilon: 2e-09
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-buck_mdf.yaml b/unittest/force-styles/tests/mol-pair-buck_mdf.yaml
index 3eb30c04fb..8f284c910c 100644
--- a/unittest/force-styles/tests/mol-pair-buck_mdf.yaml
+++ b/unittest/force-styles/tests/mol-pair-buck_mdf.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:11 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:41 2021
 epsilon: 5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-buck_table_coul_long.yaml b/unittest/force-styles/tests/mol-pair-buck_table_coul_long.yaml
index d2a027b202..ff11010ebd 100644
--- a/unittest/force-styles/tests/mol-pair-buck_table_coul_long.yaml
+++ b/unittest/force-styles/tests/mol-pair-buck_table_coul_long.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:12 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:41 2021
 epsilon: 2e-09
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-buck_table_coul_off.yaml b/unittest/force-styles/tests/mol-pair-buck_table_coul_off.yaml
index 75ea5e64f9..0c4d543e7a 100644
--- a/unittest/force-styles/tests/mol-pair-buck_table_coul_off.yaml
+++ b/unittest/force-styles/tests/mol-pair-buck_table_coul_off.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:12 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:41 2021
 epsilon: 2e-08
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-buck_table_coul_table.yaml b/unittest/force-styles/tests/mol-pair-buck_table_coul_table.yaml
index 6618461c9a..49ddaab6d9 100644
--- a/unittest/force-styles/tests/mol-pair-buck_table_coul_table.yaml
+++ b/unittest/force-styles/tests/mol-pair-buck_table_coul_table.yaml
@@ -1,7 +1,8 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:12 202
-epsilon: 2e-09
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:41 2021
+epsilon: 8e-07
+skip_tests: gpu
 prerequisites: ! |
   atom full
   pair buck/long/coul/long
@@ -9,6 +10,7 @@ prerequisites: ! |
 pre_commands: ! ""
 post_commands: ! |
   pair_modify table 16
+  pair_modify table/disp 16
   kspace_style ewald/disp 1.0e-6
   kspace_modify gewald 0.3
   kspace_modify compute no
@@ -32,72 +34,72 @@ pair_coeff: ! |
   5 5 127198.698386798 0.207005479340455 37.2289658745028
 extract: ! ""
 natoms: 29
-init_vdwl: 143.844961202964
+init_vdwl: 143.844978614334
 init_coul: 225.821848735651
 init_stress: ! |2-
-   2.6272113814088459e+02  2.4458742749392664e+02  4.2242968800359819e+02 -4.9851073478676085e+01  2.3789377934310345e+01  5.6295172388862447e+01
+   2.6272117306676120e+02  2.4458745621217102e+02  4.2242972894553253e+02 -4.9851073065300838e+01  2.3789378318095498e+01  5.6295149559988992e+01
 init_forces: ! |2
-    1 -1.4505640619389681e+00  3.8004146585790465e+01  4.9065029691291613e+01
-    2  2.3385003661429913e+01  1.6548372213986102e+01 -2.9130976125306312e+01
-    3 -1.9512019324113055e+01 -5.0838222586853490e+01 -2.0151694230673115e+01
-    4 -4.2904209431208518e+00  1.1246503634939833e+00 -3.2387272414004546e+00
-    5 -1.8674707369894010e+00 -1.5566480505693736e+00  6.0082554357882367e+00
-    6 -6.9625355684493741e+01  7.3169400746899186e+01  6.3503696978944937e+01
-    7  2.2872248567361957e-02 -2.0565224930504840e+01 -1.2607143020067289e+02
-    8  1.1996689487155892e+00 -1.8715105185863312e+00  3.7423140066925569e+01
-    9  1.2011044766358129e+01  5.3887301934646903e+00  4.7397825767121098e+01
-   10  4.8241827321101539e+01 -6.2511416084042395e+01 -1.8155085841912381e+01
-   11 -2.0864825790929138e+00 -1.9912615087658645e+00 -5.4830246849536080e+00
-   12  1.1616718202409702e+01  3.5495574649890029e+00 -2.2659934810669191e+00
-   13  4.3604501526858250e+00 -1.7673672190505618e+00 -2.5819527958372701e-01
-   14 -2.8754772284825929e+00  7.2404565365905771e-01 -4.7880073211012384e+00
-   15  2.4933049942539601e-01  4.4129064128547490e+00  6.2372662613715280e-01
-   16  4.0308369518161520e+01 -3.2807264210996060e+01 -8.8340531374457925e+01
-   17 -3.8534551565160626e+01  3.0771086452493318e+01  9.2205187548985350e+01
-   18  3.5576917908861894e-01  4.7710861153208066e+00 -7.8576990689625514e+00
-   19  1.9901880325227932e+00 -7.2120627904964174e-01  5.5217485955577530e+00
-   20 -2.9133077367100180e+00 -3.9873812719318282e+00  4.1252922604915137e+00
-   21 -8.8829725086789715e+00 -8.3744018341613344e+00  2.7526234717445835e+01
-   22 -1.5742517626454115e+01 -4.8231253812211401e+00 -2.1626156254566173e+01
-   23  2.4211679998537132e+01  1.3610506006094726e+01 -5.3979034250046327e+00
-   24  5.3565423261624705e+00 -2.4298981626126210e+01  1.3585253085343975e+01
-   25 -2.1457576766665820e+01  1.0104626762357114e+00 -1.7195902773892538e+01
-   26  1.5538244602897750e+01  2.3034634692097089e+01  2.9964020454921334e+00
-   27  4.6260663831346509e+00 -2.6306304919818423e+01  9.9386137948272868e+00
-   28 -2.3342851186798200e+01  7.6603903379992113e+00 -1.5178323537904395e+01
-   29  1.9107792107500899e+01  1.8640340506299360e+01  5.2192442271064312e+00
-run_vdwl: 143.664033843465
-run_coul: 225.788807114573
+    1 -1.4505642243640215e+00  3.8004146924345065e+01  4.9065029786406498e+01
+    2  2.3385003688559166e+01  1.6548372269719717e+01 -2.9130976131979111e+01
+    3 -1.9512020589699148e+01 -5.0838221404070403e+01 -2.0151693508779069e+01
+    4 -4.2904209500654860e+00  1.1246503672355344e+00 -3.2387272431008922e+00
+    5 -1.8674708222112977e+00 -1.5566480848536877e+00  6.0082555280887631e+00
+    6 -6.9625355419087825e+01  7.3169400262826329e+01  6.3503696373222517e+01
+    7  2.2867869937221619e-02 -2.0565222687264711e+01 -1.2607143962465263e+02
+    8  1.1996675850025813e+00 -1.8715123686519544e+00  3.7423151434986330e+01
+    9  1.2011044735413689e+01  5.3887302819054357e+00  4.7397825928121676e+01
+   10  4.8241808431442209e+01 -6.2511418839801145e+01 -1.8155088624349265e+01
+   11 -2.0864824587972244e+00 -1.9912619467801009e+00 -5.4830250628953481e+00
+   12  1.1616736503333982e+01  3.5495697662792747e+00 -2.2660045747679183e+00
+   13  4.3604502374039908e+00 -1.7673672044182291e+00 -2.5819531045379251e-01
+   14 -2.8754771873341758e+00  7.2404569709650146e-01 -4.7880074162879485e+00
+   15  2.4933073767688302e-01  4.4129065809108328e+00  6.2372655271123578e-01
+   16  4.0308376131314546e+01 -3.2807274409251065e+01 -8.8340521121472662e+01
+   17 -3.8534551208026642e+01  3.0771085663179537e+01  9.2205189419358319e+01
+   18  3.5576926187651203e-01  4.7710862380293300e+00 -7.8576991961411933e+00
+   19  1.9901880274797432e+00 -7.2120628273974552e-01  5.5217485914027300e+00
+   20 -2.9133077306028037e+00 -3.9873812666657433e+00  4.1252922615364644e+00
+   21 -8.8829724897811690e+00 -8.3744018546727830e+00  2.7526234698248395e+01
+   22 -1.5742517627293919e+01 -4.8231253819043038e+00 -2.1626156255255044e+01
+   23  2.4211679999720808e+01  1.3610506006400097e+01 -5.3979034247521342e+00
+   24  5.3565423691472525e+00 -2.4298981609236485e+01  1.3585253150887608e+01
+   25 -2.1457576768629711e+01  1.0104626755769854e+00 -1.7195902771340254e+01
+   26  1.5538244608279541e+01  2.3034634695339562e+01  2.9964020489618552e+00
+   27  4.6260663692619683e+00 -2.6306304932222957e+01  9.9386138025705169e+00
+   28 -2.3342851187576169e+01  7.6603903375650901e+00 -1.5178323537982580e+01
+   29  1.9107792107619538e+01  1.8640340506123994e+01  5.2192442277069402e+00
+run_vdwl: 143.664052385482
+run_coul: 225.788807113984
 run_stress: ! |2-
-   2.6298253730875990e+02  2.4459390608852283e+02  4.2108844885702558e+02 -4.9575312662970951e+01  2.3909364645213543e+01  5.6450595032795320e+01
+   2.6298257278765311e+02  2.4459394060869445e+02  4.2108849022194408e+02 -4.9575317957752254e+01  2.3909363739954845e+01  5.6450575869687796e+01
 run_forces: ! |2
-    1 -1.3652735543008816e+00  3.7954571133178902e+01  4.8884537377309172e+01
-    2  2.3313139309989094e+01  1.6527406547056287e+01 -2.8962849270283392e+01
-    3 -1.9564712384032376e+01 -5.0756725329741236e+01 -2.0129969747702308e+01
-    4 -4.2684080200768406e+00  1.1154804510128165e+00 -3.2315048619404054e+00
-    5 -1.8626805980022214e+00 -1.5514180174720389e+00  5.9922526428223755e+00
-    6 -6.9327726613063405e+01  7.2910030587436125e+01  6.2943841090264428e+01
-    7  3.2729124302063782e-02 -2.0499844044312820e+01 -1.2523227476685206e+02
-    8  9.0645037724821509e-01 -1.5931699446420091e+00  3.7347010853073435e+01
-    9  1.1981988562945483e+01  5.2954468151255067e+00  4.7222350357045890e+01
-   10  4.8288299835295966e+01 -6.2566569083557049e+01 -1.8224018086894844e+01
-   11 -2.0738716050222630e+00 -1.9563271603792205e+00 -5.4254318756542368e+00
-   12  1.1610864028639977e+01  3.5316916580070092e+00 -2.3173763560781429e+00
-   13  4.3429257276773807e+00 -1.7528673949822231e+00 -2.5697563580528093e-01
-   14 -2.8597051905279471e+00  7.1516550165881965e-01 -4.7422662564667295e+00
-   15  2.4141775499873258e-01  4.4181494329616786e+00  6.3284916283478820e-01
-   16  4.0232204451083376e+01 -3.2797821752234313e+01 -8.8231810184066035e+01
-   17 -3.8475340125721864e+01  3.0789552823136074e+01  9.2071434225822074e+01
-   18  3.0444797968268300e-01  4.7206637648615688e+00 -7.8186573872028138e+00
-   19  2.0279150125912517e+00 -6.9154201326913600e-01  5.5370944385616223e+00
-   20 -2.8995220719101922e+00 -3.9661888702042210e+00  4.0718961555885951e+00
-   21 -8.9482098879923537e+00 -8.3621991830172071e+00  2.7577076547654709e+01
-   22 -1.5805955548410763e+01 -4.8572159943051245e+00 -2.1662218351727955e+01
-   23  2.4340521395832020e+01  1.3631552339738477e+01 -5.4129057423025664e+00
-   24  5.5331810643516564e+00 -2.4561349600827779e+01  1.3801515937783783e+01
-   25 -2.1784341755480526e+01  1.0179032133762751e+00 -1.7474990741497301e+01
-   26  1.5689570822659292e+01  2.3291561154430479e+01  3.0620923138000120e+00
-   27  4.7026946479168608e+00 -2.6383838593099334e+01  9.9362502379539066e+00
-   28 -2.3442657625683115e+01  7.6899612511865811e+00 -1.5219892618907782e+01
-   29  1.9130054885010718e+01  1.8687940308877128e+01  5.2629405428671072e+00
+    1 -1.3652735930906894e+00  3.7954572425088600e+01  4.8884537536228251e+01
+    2  2.3313139334678663e+01  1.6527406600491211e+01 -2.8962849276354000e+01
+    3 -1.9564718562282973e+01 -5.0756719062921292e+01 -2.0129965576839844e+01
+    4 -4.2684081469531368e+00  1.1154804222099293e+00 -3.2315049292955824e+00
+    5 -1.8626808414826610e+00 -1.5514185255808333e+00  5.9922528781941766e+00
+    6 -6.9327721229262110e+01  7.2910024635730380e+01  6.2943837085648937e+01
+    7  3.2725222830676137e-02 -2.0499842211560001e+01 -1.2523228341650837e+02
+    8  9.0645055137852115e-01 -1.5931719167310145e+00  3.7347019992128743e+01
+    9  1.1981988547677094e+01  5.2954468970124511e+00  4.7222350531971742e+01
+   10  4.8288281356087531e+01 -6.2566570067320434e+01 -1.8224022430624395e+01
+   11 -2.0738716081392377e+00 -1.9563271844965389e+00 -5.4254319181514443e+00
+   12  1.1610879631578506e+01  3.5317030183327125e+00 -2.3173858911656642e+00
+   13  4.3429258040952297e+00 -1.7528673754740225e+00 -2.5697566254992021e-01
+   14 -2.8597051688567952e+00  7.1516550852642913e-01 -4.7422662954861217e+00
+   15  2.4141796485202816e-01  4.4181495983415076e+00  6.3284909937970446e-01
+   16  4.0232211454356282e+01 -3.2797832579156953e+01 -8.8231799320354028e+01
+   17 -3.8475339764361301e+01  3.0789551940448018e+01  9.2071436318485866e+01
+   18  3.0444805304334399e-01  4.7206638753263892e+00 -7.8186575081644856e+00
+   19  2.0279150077542512e+00 -6.9154201629216772e-01  5.5370944341575088e+00
+   20 -2.8995220657682923e+00 -3.9661888647039816e+00  4.0718961563281235e+00
+   21 -8.9482098702532671e+00 -8.3621992046533951e+00  2.7577076529370782e+01
+   22 -1.5805955549117563e+01 -4.8572159950668672e+00 -2.1662218352485397e+01
+   23  2.4340521396969667e+01  1.3631552340005888e+01 -5.4129057420952673e+00
+   24  5.5331811069800025e+00 -2.4561349584081412e+01  1.3801516002278914e+01
+   25 -2.1784341752404423e+01  1.0179032153888428e+00 -1.7474990731263802e+01
+   26  1.5689570827295116e+01  2.3291561157244697e+01  3.0620923168469263e+00
+   27  4.7026946335578899e+00 -2.6383838605477855e+01  9.9362502458408990e+00
+   28 -2.3442657629509469e+01  7.6899612499018408e+00 -1.5219892620516704e+01
+   29  1.9130054888347100e+01  1.8687940309467866e+01  5.2629405449944144e+00
 ...
diff --git a/unittest/force-styles/tests/mol-pair-cosine_squared.yaml b/unittest/force-styles/tests/mol-pair-cosine_squared.yaml
index b1d44726c9..ee6faf6235 100644
--- a/unittest/force-styles/tests/mol-pair-cosine_squared.yaml
+++ b/unittest/force-styles/tests/mol-pair-cosine_squared.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:12 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:42 2021
 epsilon: 5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-coul_cut.yaml b/unittest/force-styles/tests/mol-pair-coul_cut.yaml
index 6f5c85343b..921e682a9a 100644
--- a/unittest/force-styles/tests/mol-pair-coul_cut.yaml
+++ b/unittest/force-styles/tests/mol-pair-coul_cut.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:12 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:42 2021
 epsilon: 1e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-coul_cut_soft.yaml b/unittest/force-styles/tests/mol-pair-coul_cut_soft.yaml
index 25dfcf21bb..20b467b728 100644
--- a/unittest/force-styles/tests/mol-pair-coul_cut_soft.yaml
+++ b/unittest/force-styles/tests/mol-pair-coul_cut_soft.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:12 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:42 2021
 epsilon: 5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-coul_debye.yaml b/unittest/force-styles/tests/mol-pair-coul_debye.yaml
index 064ea744c6..a7902442d1 100644
--- a/unittest/force-styles/tests/mol-pair-coul_debye.yaml
+++ b/unittest/force-styles/tests/mol-pair-coul_debye.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:12 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:42 2021
 epsilon: 5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-coul_diel.yaml b/unittest/force-styles/tests/mol-pair-coul_diel.yaml
index 565cd5f7b2..a417ee09bf 100644
--- a/unittest/force-styles/tests/mol-pair-coul_diel.yaml
+++ b/unittest/force-styles/tests/mol-pair-coul_diel.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:12 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:42 2021
 epsilon: 1e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-coul_dsf.yaml b/unittest/force-styles/tests/mol-pair-coul_dsf.yaml
index b586a73bb6..9bc59e4431 100644
--- a/unittest/force-styles/tests/mol-pair-coul_dsf.yaml
+++ b/unittest/force-styles/tests/mol-pair-coul_dsf.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:12 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:42 2021
 epsilon: 1e-12
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-coul_long.yaml b/unittest/force-styles/tests/mol-pair-coul_long.yaml
index 884599ba7e..9c3c933100 100644
--- a/unittest/force-styles/tests/mol-pair-coul_long.yaml
+++ b/unittest/force-styles/tests/mol-pair-coul_long.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:12 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:42 2021
 epsilon: 7.5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-coul_long_cs.yaml b/unittest/force-styles/tests/mol-pair-coul_long_cs.yaml
index 164acce939..02426dbdc3 100644
--- a/unittest/force-styles/tests/mol-pair-coul_long_cs.yaml
+++ b/unittest/force-styles/tests/mol-pair-coul_long_cs.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:12 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:42 2021
 epsilon: 7.5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-coul_long_soft.yaml b/unittest/force-styles/tests/mol-pair-coul_long_soft.yaml
index c1a6832713..b769aabf93 100644
--- a/unittest/force-styles/tests/mol-pair-coul_long_soft.yaml
+++ b/unittest/force-styles/tests/mol-pair-coul_long_soft.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:12 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:42 2021
 epsilon: 3e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-coul_msm.yaml b/unittest/force-styles/tests/mol-pair-coul_msm.yaml
index 83e633d42f..83b8550101 100644
--- a/unittest/force-styles/tests/mol-pair-coul_msm.yaml
+++ b/unittest/force-styles/tests/mol-pair-coul_msm.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:12 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:43 2021
 epsilon: 5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-coul_msm_table.yaml b/unittest/force-styles/tests/mol-pair-coul_msm_table.yaml
index 05418a2f75..e07fd6e639 100644
--- a/unittest/force-styles/tests/mol-pair-coul_msm_table.yaml
+++ b/unittest/force-styles/tests/mol-pair-coul_msm_table.yaml
@@ -1,7 +1,8 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:12 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:43 2021
 epsilon: 5e-14
+skip_tests: gpu
 prerequisites: ! |
   atom full
   pair coul/msm
diff --git a/unittest/force-styles/tests/mol-pair-coul_shield.yaml b/unittest/force-styles/tests/mol-pair-coul_shield.yaml
index 58e75ad6d1..fa64e7d0cb 100644
--- a/unittest/force-styles/tests/mol-pair-coul_shield.yaml
+++ b/unittest/force-styles/tests/mol-pair-coul_shield.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:13 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:43 2021
 epsilon: 2.5e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-coul_slater_cut.yaml b/unittest/force-styles/tests/mol-pair-coul_slater_cut.yaml
index 85a3343367..d08bbf4c86 100644
--- a/unittest/force-styles/tests/mol-pair-coul_slater_cut.yaml
+++ b/unittest/force-styles/tests/mol-pair-coul_slater_cut.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:13 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:43 2021
 epsilon: 1e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-coul_slater_long.yaml b/unittest/force-styles/tests/mol-pair-coul_slater_long.yaml
index 9000f80d0d..b731508901 100644
--- a/unittest/force-styles/tests/mol-pair-coul_slater_long.yaml
+++ b/unittest/force-styles/tests/mol-pair-coul_slater_long.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:13 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:43 2021
 epsilon: 2e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-coul_streitz_long.yaml b/unittest/force-styles/tests/mol-pair-coul_streitz_long.yaml
index dc1acb0861..5c3c637193 100644
--- a/unittest/force-styles/tests/mol-pair-coul_streitz_long.yaml
+++ b/unittest/force-styles/tests/mol-pair-coul_streitz_long.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:13 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:43 2021
 epsilon: 5e-13
 prerequisites: ! |
   atom full
@@ -9,7 +9,7 @@ prerequisites: ! |
 pre_commands: ! |
   variable units index metal
   variable newton_pair delete
-  variable newton_pair index on
+  if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! |
   timestep 0.001
   pair_modify mix arithmetic
diff --git a/unittest/force-styles/tests/mol-pair-coul_streitz_wolf.yaml b/unittest/force-styles/tests/mol-pair-coul_streitz_wolf.yaml
index 1b1044ba69..ec3b354df4 100644
--- a/unittest/force-styles/tests/mol-pair-coul_streitz_wolf.yaml
+++ b/unittest/force-styles/tests/mol-pair-coul_streitz_wolf.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:13 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:43 2021
 epsilon: 5e-13
 prerequisites: ! |
   atom full
@@ -8,7 +8,7 @@ prerequisites: ! |
 pre_commands: ! |
   variable units index metal
   variable newton_pair delete
-  variable newton_pair index on
+  if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! |
   timestep 0.001
   pair_modify mix arithmetic
diff --git a/unittest/force-styles/tests/mol-pair-coul_table.yaml b/unittest/force-styles/tests/mol-pair-coul_table.yaml
index aa9ab54062..6f1077f19b 100644
--- a/unittest/force-styles/tests/mol-pair-coul_table.yaml
+++ b/unittest/force-styles/tests/mol-pair-coul_table.yaml
@@ -1,7 +1,8 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:13 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:44 2021
 epsilon: 7.5e-14
+skip_tests: gpu
 prerequisites: ! |
   atom full
   pair coul/long
diff --git a/unittest/force-styles/tests/mol-pair-coul_table_cs.yaml b/unittest/force-styles/tests/mol-pair-coul_table_cs.yaml
index 2691280d70..983053a88b 100644
--- a/unittest/force-styles/tests/mol-pair-coul_table_cs.yaml
+++ b/unittest/force-styles/tests/mol-pair-coul_table_cs.yaml
@@ -1,7 +1,8 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:13 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:44 2021
 epsilon: 7.5e-14
+skip_tests: gpu
 prerequisites: ! |
   atom full
   pair coul/long/cs
diff --git a/unittest/force-styles/tests/mol-pair-coul_wolf.yaml b/unittest/force-styles/tests/mol-pair-coul_wolf.yaml
index 4918adc093..a48fa7f565 100644
--- a/unittest/force-styles/tests/mol-pair-coul_wolf.yaml
+++ b/unittest/force-styles/tests/mol-pair-coul_wolf.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:13 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:44 2021
 epsilon: 5e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-coul_wolf_cs.yaml b/unittest/force-styles/tests/mol-pair-coul_wolf_cs.yaml
index 50447386bf..32068ba458 100644
--- a/unittest/force-styles/tests/mol-pair-coul_wolf_cs.yaml
+++ b/unittest/force-styles/tests/mol-pair-coul_wolf_cs.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:13 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:44 2021
 epsilon: 5e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-dpd.yaml b/unittest/force-styles/tests/mol-pair-dpd.yaml
index 5f747fa0b2..4964a74e2a 100644
--- a/unittest/force-styles/tests/mol-pair-dpd.yaml
+++ b/unittest/force-styles/tests/mol-pair-dpd.yaml
@@ -1,7 +1,8 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:13 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:44 2021
 epsilon: 5e-14
+skip_tests: gpu intel
 prerequisites: ! |
   atom full
   pair dpd
diff --git a/unittest/force-styles/tests/mol-pair-dpd_tstat.yaml b/unittest/force-styles/tests/mol-pair-dpd_tstat.yaml
index 43f5136973..0348c0d601 100644
--- a/unittest/force-styles/tests/mol-pair-dpd_tstat.yaml
+++ b/unittest/force-styles/tests/mol-pair-dpd_tstat.yaml
@@ -1,7 +1,8 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:13 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:44 2021
 epsilon: 5e-14
+skip_tests: gpu intel
 prerequisites: ! |
   atom full
   pair dpd/tstat
diff --git a/unittest/force-styles/tests/mol-pair-e3b.yaml b/unittest/force-styles/tests/mol-pair-e3b.yaml
index 22705b1231..03d74c2069 100644
--- a/unittest/force-styles/tests/mol-pair-e3b.yaml
+++ b/unittest/force-styles/tests/mol-pair-e3b.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:13 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:44 2021
 epsilon: 5e-14
 prerequisites: ! |
   atom full
@@ -8,7 +8,7 @@ prerequisites: ! |
   pair e3b
 pre_commands: ! |
   variable newton_pair delete
-  variable newton_pair index on
+  if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! |
   pair_modify mix arithmetic
 input_file: in.fourmol
diff --git a/unittest/force-styles/tests/mol-pair-gauss.yaml b/unittest/force-styles/tests/mol-pair-gauss.yaml
index c83d82f39f..642f2417c8 100644
--- a/unittest/force-styles/tests/mol-pair-gauss.yaml
+++ b/unittest/force-styles/tests/mol-pair-gauss.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:13 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:44 2021
 epsilon: 5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-gauss_cut.yaml b/unittest/force-styles/tests/mol-pair-gauss_cut.yaml
index ff11a0e41b..c440fc0f1c 100644
--- a/unittest/force-styles/tests/mol-pair-gauss_cut.yaml
+++ b/unittest/force-styles/tests/mol-pair-gauss_cut.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:13 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:44 2021
 epsilon: 5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-hybrid-overlay.yaml b/unittest/force-styles/tests/mol-pair-hybrid-overlay.yaml
index ce962d5a3b..0967d5727b 100644
--- a/unittest/force-styles/tests/mol-pair-hybrid-overlay.yaml
+++ b/unittest/force-styles/tests/mol-pair-hybrid-overlay.yaml
@@ -1,7 +1,8 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:13 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:45 2021
 epsilon: 5e-14
+skip_tests: gpu
 prerequisites: ! |
   atom full
   pair lj/cut
diff --git a/unittest/force-styles/tests/mol-pair-hybrid.yaml b/unittest/force-styles/tests/mol-pair-hybrid.yaml
index 3630d4bdd6..95bec97279 100644
--- a/unittest/force-styles/tests/mol-pair-hybrid.yaml
+++ b/unittest/force-styles/tests/mol-pair-hybrid.yaml
@@ -1,7 +1,8 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:13 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:45 2021
 epsilon: 5e-14
+skip_tests: gpu
 prerequisites: ! |
   atom full
   pair lj/cut
diff --git a/unittest/force-styles/tests/mol-pair-lennard_mdf.yaml b/unittest/force-styles/tests/mol-pair-lennard_mdf.yaml
index 6ba6c42bb5..4ba3045057 100644
--- a/unittest/force-styles/tests/mol-pair-lennard_mdf.yaml
+++ b/unittest/force-styles/tests/mol-pair-lennard_mdf.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:14 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:45 2021
 epsilon: 5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-lj96_cut.yaml b/unittest/force-styles/tests/mol-pair-lj96_cut.yaml
index 85191fe5ed..94e19d6663 100644
--- a/unittest/force-styles/tests/mol-pair-lj96_cut.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj96_cut.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:14 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:45 2021
 epsilon: 5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_charmm.yaml b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_charmm.yaml
index d20b8e2e87..db8265a6b2 100644
--- a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_charmm.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_charmm.yaml
@@ -1,7 +1,8 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:14 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:45 2021
 epsilon: 7e-14
+skip_tests: gpu
 prerequisites: ! |
   atom full
   pair lj/charmm/coul/charmm
diff --git a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_charmm_implicit.yaml b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_charmm_implicit.yaml
index a8333d8d91..91a73b31e3 100644
--- a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_charmm_implicit.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_charmm_implicit.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:14 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:45 2021
 epsilon: 2e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_long.yaml b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_long.yaml
index 7e377ec89c..c58a4849da 100644
--- a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_long.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_long.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:14 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:45 2021
 epsilon: 7.5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_long_soft.yaml b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_long_soft.yaml
index aa9509679c..0d956e0d3e 100644
--- a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_long_soft.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_long_soft.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:14 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:45 2021
 epsilon: 5e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_msm.yaml b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_msm.yaml
index 93677fc67e..b3884c3b11 100644
--- a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_msm.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_msm.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:14 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:46 2021
 epsilon: 5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_msm_table.yaml b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_msm_table.yaml
index 0c0bc86099..0755c7e3a6 100644
--- a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_msm_table.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_msm_table.yaml
@@ -1,7 +1,8 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:14 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:46 2021
 epsilon: 1e-13
+skip_tests: gpu
 prerequisites: ! |
   atom full
   pair lj/charmm/coul/msm
diff --git a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_table.yaml b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_table.yaml
index 31eea37ef8..17a06d99f3 100644
--- a/unittest/force-styles/tests/mol-pair-lj_charmm_coul_table.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_charmm_coul_table.yaml
@@ -1,7 +1,8 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:14 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:46 2021
 epsilon: 5e-13
+skip_tests: gpu
 prerequisites: ! |
   atom full
   pair lj/charmm/coul/long
diff --git a/unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_charmmfsw.yaml b/unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_charmmfsw.yaml
index 5348900e55..4ed8721c7e 100644
--- a/unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_charmmfsw.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_charmmfsw.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:14 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:46 2021
 epsilon: 5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_long.yaml b/unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_long.yaml
index 898a0759a6..0b95c6c4d0 100644
--- a/unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_long.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_long.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:14 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:46 2021
 epsilon: 7.5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_table.yaml b/unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_table.yaml
index 2e578773a8..b0dbfacfd9 100644
--- a/unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_table.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_charmmfsw_coul_table.yaml
@@ -1,7 +1,8 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:14 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:46 2021
 epsilon: 5e-13
+skip_tests: gpu
 prerequisites: ! |
   atom full
   pair lj/charmmfsw/coul/long
diff --git a/unittest/force-styles/tests/mol-pair-lj_class2.yaml b/unittest/force-styles/tests/mol-pair-lj_class2.yaml
index dfded52103..ba4989e6e2 100644
--- a/unittest/force-styles/tests/mol-pair-lj_class2.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_class2.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:14 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:46 2021
 epsilon: 5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-lj_class2_coul_cut.yaml b/unittest/force-styles/tests/mol-pair-lj_class2_coul_cut.yaml
index 719e42f49d..7855313829 100644
--- a/unittest/force-styles/tests/mol-pair-lj_class2_coul_cut.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_class2_coul_cut.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:15 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:46 2021
 epsilon: 5e-12
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-lj_class2_coul_cut_soft.yaml b/unittest/force-styles/tests/mol-pair-lj_class2_coul_cut_soft.yaml
index 0ba6aa7608..8ac23b3583 100644
--- a/unittest/force-styles/tests/mol-pair-lj_class2_coul_cut_soft.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_class2_coul_cut_soft.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:15 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:47 2021
 epsilon: 5e-12
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-lj_class2_coul_long.yaml b/unittest/force-styles/tests/mol-pair-lj_class2_coul_long.yaml
index 0fdcc79f5e..0bae674a35 100644
--- a/unittest/force-styles/tests/mol-pair-lj_class2_coul_long.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_class2_coul_long.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:15 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:47 2021
 epsilon: 5e-12
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-lj_class2_coul_long_cs.yaml b/unittest/force-styles/tests/mol-pair-lj_class2_coul_long_cs.yaml
index a8a65171f5..7f88407d20 100644
--- a/unittest/force-styles/tests/mol-pair-lj_class2_coul_long_cs.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_class2_coul_long_cs.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:15 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:47 2021
 epsilon: 5e-12
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-lj_class2_coul_long_soft.yaml b/unittest/force-styles/tests/mol-pair-lj_class2_coul_long_soft.yaml
index b18417ceba..673fb46800 100644
--- a/unittest/force-styles/tests/mol-pair-lj_class2_coul_long_soft.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_class2_coul_long_soft.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:15 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:47 2021
 epsilon: 5e-12
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-lj_class2_coul_table.yaml b/unittest/force-styles/tests/mol-pair-lj_class2_coul_table.yaml
index 3c31c1bde6..9c442b3ac5 100644
--- a/unittest/force-styles/tests/mol-pair-lj_class2_coul_table.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_class2_coul_table.yaml
@@ -1,7 +1,8 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:15 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:47 2021
 epsilon: 5e-12
+skip_tests: gpu
 prerequisites: ! |
   atom full
   pair lj/class2/coul/long
diff --git a/unittest/force-styles/tests/mol-pair-lj_class2_coul_table_cs.yaml b/unittest/force-styles/tests/mol-pair-lj_class2_coul_table_cs.yaml
index 6d4064039e..8d3537b6c2 100644
--- a/unittest/force-styles/tests/mol-pair-lj_class2_coul_table_cs.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_class2_coul_table_cs.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:15 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:47 2021
 epsilon: 5e-12
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-lj_class2_soft.yaml b/unittest/force-styles/tests/mol-pair-lj_class2_soft.yaml
index 55368adbb9..75bf587fe9 100644
--- a/unittest/force-styles/tests/mol-pair-lj_class2_soft.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_class2_soft.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:15 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:47 2021
 epsilon: 5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-lj_cubic.yaml b/unittest/force-styles/tests/mol-pair-lj_cubic.yaml
index 6d23998ad5..b0253a8fb0 100644
--- a/unittest/force-styles/tests/mol-pair-lj_cubic.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_cubic.yaml
@@ -1,7 +1,7 @@
 ---
 lammps_version: 30 Nov 2020
 date_generated: Fri Dec 18 22:30:42 202
-epsilon: 1e-13
+epsilon: 2e-13
 prerequisites: ! |
   atom full
   pair lj/cubic
diff --git a/unittest/force-styles/tests/mol-pair-lj_cut.yaml b/unittest/force-styles/tests/mol-pair-lj_cut.yaml
index 1a45b3d448..4aff257f62 100644
--- a/unittest/force-styles/tests/mol-pair-lj_cut.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_cut.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:15 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:48 2021
 epsilon: 5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut.yaml
index d34748446f..23ee5a4b93 100644
--- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:15 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:48 2021
 epsilon: 1e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut_soft.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut_soft.yaml
index bfd5a20a36..2c37fbefe9 100644
--- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut_soft.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_cut_soft.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:15 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:48 2021
 epsilon: 2e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_debye.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_debye.yaml
index b460307579..04e9f26025 100644
--- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_debye.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_debye.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:15 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:48 2021
 epsilon: 5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_dsf.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_dsf.yaml
index e830d17236..109e347449 100644
--- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_dsf.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_dsf.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:15 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:48 2021
 epsilon: 8e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_long.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_long.yaml
index b4981269c5..e16d0ac162 100644
--- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_long.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_long.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:15 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:48 2021
 epsilon: 7.5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_cs.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_cs.yaml
index 0cd8d0ce00..863b41f597 100644
--- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_cs.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_cs.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:15 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:48 2021
 epsilon: 7.5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_soft.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_soft.yaml
index c3a97c2f2f..acd3ea4ce0 100644
--- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_soft.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_long_soft.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:16 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:48 2021
 epsilon: 5e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm.yaml
index a861ce9a34..2bb831e66b 100644
--- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm.yaml
@@ -1,7 +1,8 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:16 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:48 2021
 epsilon: 7e-14
+skip_tests: gpu
 prerequisites: ! |
   atom full
   pair lj/cut/coul/msm
diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm_table.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm_table.yaml
index 1c53c025f9..ccb0da249f 100644
--- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm_table.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_msm_table.yaml
@@ -1,7 +1,8 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:16 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:49 2021
 epsilon: 1e-13
+skip_tests: gpu
 prerequisites: ! |
   atom full
   pair lj/cut/coul/msm
diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_table.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_table.yaml
index 2da0d85562..fe0bd28d96 100644
--- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_table.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_table.yaml
@@ -1,7 +1,8 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:16 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:49 2021
 epsilon: 5e-13
+skip_tests: gpu
 prerequisites: ! |
   atom full
   pair lj/cut/coul/long
diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_table_cs.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_table_cs.yaml
index eddedd29da..179900a1f2 100644
--- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_table_cs.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_table_cs.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:16 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:49 2021
 epsilon: 5e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_coul_wolf.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_coul_wolf.yaml
index 47c261986a..28b6525f19 100644
--- a/unittest/force-styles/tests/mol-pair-lj_cut_coul_wolf.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_cut_coul_wolf.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:16 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:49 2021
 epsilon: 5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_soft.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_soft.yaml
index 266af00296..77567c0a76 100644
--- a/unittest/force-styles/tests/mol-pair-lj_cut_soft.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_cut_soft.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:16 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:49 2021
 epsilon: 5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_cut.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_cut.yaml
index 9a84104b02..d57e1df73a 100644
--- a/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_cut.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_cut.yaml
@@ -1,13 +1,13 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:16 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:49 2021
 epsilon: 1e-13
 prerequisites: ! |
   atom full
   pair lj/cut/tip4p/cut
 pre_commands: ! |
   variable newton_pair delete
-  variable newton_pair index on
+  if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! |
   pair_modify mix arithmetic
 input_file: in.fourmol
diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long.yaml
index 1e43c1f82f..2e76bdcb57 100644
--- a/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long.yaml
@@ -1,14 +1,15 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:16 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:49 2021
 epsilon: 1e-13
+skip_tests: gpu
 prerequisites: ! |
   atom full
   pair lj/cut/tip4p/long
   kspace pppm/tip4p
 pre_commands: ! |
   variable newton_pair delete
-  variable newton_pair index on
+  if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! |
   pair_modify mix arithmetic
   pair_modify table 0
diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long_soft.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long_soft.yaml
index fc4d8f870f..027c91970e 100644
--- a/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long_soft.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_long_soft.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:16 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:50 2021
 epsilon: 1e-13
 prerequisites: ! |
   atom full
@@ -8,7 +8,7 @@ prerequisites: ! |
   kspace pppm/tip4p
 pre_commands: ! |
   variable newton_pair delete
-  variable newton_pair index on
+  if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! |
   pair_modify mix arithmetic
   pair_modify table 0
diff --git a/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_table.yaml b/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_table.yaml
index 9a642affa9..f8c3e70c6f 100644
--- a/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_table.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_cut_tip4p_table.yaml
@@ -1,14 +1,15 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:16 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:50 2021
 epsilon: 5e-13
+skip_tests: gpu
 prerequisites: ! |
   atom full
   pair lj/cut/tip4p/long
   kspace pppm/tip4p
 pre_commands: ! |
   variable newton_pair delete
-  variable newton_pair index on
+  if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! |
   pair_modify mix arithmetic
   pair_modify table 16
diff --git a/unittest/force-styles/tests/mol-pair-lj_expand.yaml b/unittest/force-styles/tests/mol-pair-lj_expand.yaml
index cc94bc7213..7f7a73df55 100644
--- a/unittest/force-styles/tests/mol-pair-lj_expand.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_expand.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:16 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:50 2021
 epsilon: 1e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-lj_expand_coul_long.yaml b/unittest/force-styles/tests/mol-pair-lj_expand_coul_long.yaml
index e177df874b..9f4b5fa97c 100644
--- a/unittest/force-styles/tests/mol-pair-lj_expand_coul_long.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_expand_coul_long.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:16 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:50 2021
 epsilon: 5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-lj_expand_coul_table.yaml b/unittest/force-styles/tests/mol-pair-lj_expand_coul_table.yaml
index 2ca2d354a7..e5f31de755 100644
--- a/unittest/force-styles/tests/mol-pair-lj_expand_coul_table.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_expand_coul_table.yaml
@@ -1,7 +1,8 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:17 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:50 2021
 epsilon: 2e-13
+skip_tests: gpu
 prerequisites: ! |
   atom full
   pair lj/expand/coul/long
diff --git a/unittest/force-styles/tests/mol-pair-lj_gromacs.yaml b/unittest/force-styles/tests/mol-pair-lj_gromacs.yaml
index ecf6b8f0f8..174c94829d 100644
--- a/unittest/force-styles/tests/mol-pair-lj_gromacs.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_gromacs.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:17 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:50 2021
 epsilon: 5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-lj_gromacs_coul_gromacs.yaml b/unittest/force-styles/tests/mol-pair-lj_gromacs_coul_gromacs.yaml
index 75d1943339..c1a87514f1 100644
--- a/unittest/force-styles/tests/mol-pair-lj_gromacs_coul_gromacs.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_gromacs_coul_gromacs.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:17 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:50 2021
 epsilon: 5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-lj_long_coul_long.yaml b/unittest/force-styles/tests/mol-pair-lj_long_coul_long.yaml
index caa7d765b5..5c083caeac 100644
--- a/unittest/force-styles/tests/mol-pair-lj_long_coul_long.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_long_coul_long.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:17 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:50 2021
 epsilon: 2.5e-09
 prerequisites: ! |
   atom full
@@ -10,6 +10,7 @@ pre_commands: ! ""
 post_commands: ! |
   pair_modify mix arithmetic
   pair_modify table 0
+  pair_modify table/disp 0
   kspace_style ewald/disp 1.0e-6
   kspace_modify gewald 0.3
   kspace_modify compute no
@@ -27,72 +28,72 @@ extract: ! |
   sigma 2
   cut_coul 0
 natoms: 29
-init_vdwl: 749.373775521848
+init_vdwl: 749.373800441949
 init_coul: 225.821815126925
 init_stress: ! |2-
-   2.1566619777740902e+03  2.1561339369037219e+03  4.6267173221155736e+03 -7.5508635166800991e+02  1.8219495486319847e+01  6.7619475900149655e+02
+   2.1566620277629813e+03  2.1561339780157969e+03  4.6267173807038052e+03 -7.5508635107101691e+02  1.8219496027762062e+01  6.7619472632626719e+02
 init_forces: ! |2
-    1 -2.0622981429393807e+01  2.6956534558011725e+02  3.3304204925517143e+02
-    2  1.5804318302709490e+02  1.2736090910218131e+02 -1.8761883353245216e+02
-    3 -1.3527896432508211e+02 -3.8712541491749789e+02 -1.4567430834698106e+02
-    4 -7.9525168436030773e+00  2.1530554166296176e+00 -5.8369678142768118e+00
-    5 -3.0584210326688970e+00 -3.3883621918483655e+00  1.2083104660267935e+01
-    6 -8.3040950136399044e+02  9.6005842246557552e+02  1.1483426903619145e+03
-    7  5.8117176187526780e+01 -3.3519934567641707e+02 -1.7141478166388797e+03
-    8  1.4294493171390297e+02 -1.0474128177423346e+02  4.0227521160525629e+02
-    9  8.0782715664878268e+01  7.9461644781068358e+01  3.5173834803878833e+02
-   10  5.3094739039340072e+02 -6.1005894329030184e+02 -1.8379453583600960e+02
-   11 -3.2540352897717737e+00 -4.8803819809385027e+00 -1.0223100643333725e+01
-   12  2.0391732170892919e+01  1.0150596216961747e+01 -6.4978637469860816e+00
-   13  8.0251516080555430e+00 -3.2176927494765719e+00 -3.2683209992541434e-01
-   14 -4.4396727557663969e+00  1.0430005884558371e+00 -8.8469672403790529e+00
-   15  1.4998024458760750e-01  8.2845477274856112e+00  2.0021371706680275e+00
-   16  4.6253004030953110e+02 -3.3139195670429746e+02 -1.1873816589319622e+03
-   17 -4.5576220588835747e+02  3.2170885473451676e+02  1.1992075674372097e+03
-   18  3.5638625258145490e-01  4.7708005940782092e+00 -7.8562962420657412e+00
-   19  1.9902577614639423e+00 -7.2127770268183056e-01  5.5221988819092536e+00
-   20 -2.9135477975119137e+00 -3.9876270289423439e+00  4.1253800349019452e+00
-   21 -6.9663077752668514e+01 -7.7247842870041893e+01  2.1698923839494989e+02
-   22 -1.0627534004387260e+02 -2.6762806431184490e+01 -1.6366217211268523e+02
-   23  1.7552279743617564e+02  1.0442576746894673e+02 -5.2822891559610461e+01
-   24  3.5025338162767611e+01 -2.0265091634797420e+02  1.0716856771722603e+02
-   25 -1.4546282924538690e+02  2.0973208751614084e+01 -1.2144531001524807e+02
-   26  1.0987377305379422e+02  1.8142227933955789e+02  1.3660221686848063e+01
-   27  4.9787264851761520e+01 -2.1702378491087205e+02  8.7171908546104049e+01
-   28 -1.7608392919959783e+02  7.3301696261828440e+01 -1.1852448703320457e+02
-   29  1.2668890412925685e+02  1.4371750554769054e+02  3.1331418002784233e+01
-run_vdwl: 719.707445870818
-run_coul: 225.904237287787
+    1 -2.0622981661660933e+01  2.6956534606458871e+02  3.3304204939116363e+02
+    2  1.5804318306601883e+02  1.2736090918213843e+02 -1.8761883354202345e+02
+    3 -1.3527896613660067e+02 -3.8712541322474209e+02 -1.4567430731367753e+02
+    4 -7.9525168535595512e+00  2.1530554219898832e+00 -5.8369678167150498e+00
+    5 -3.0584211548599773e+00 -3.3883622409374414e+00  1.2083104792629799e+01
+    6 -8.3040950098401379e+02  9.6005842177261275e+02  1.1483426894944605e+03
+    7  5.8117169924759708e+01 -3.3519934246802160e+02 -1.7141478301179534e+03
+    8  1.4294492975961728e+02 -1.0474128441953674e+02  4.0227522786700177e+02
+    9  8.0782715620485192e+01  7.9461644907945399e+01  3.5173834826976304e+02
+   10  5.3094736334968877e+02 -6.1005894723647111e+02 -1.8379453981847473e+02
+   11 -3.2540351174731903e+00 -4.8803826086618827e+00 -1.0223101185000280e+01
+   12  2.0391758367278634e+01  1.0150613828433194e+01 -6.4978796273378174e+00
+   13  8.0251517295680532e+00 -3.2176927284900541e+00 -3.2683214420263229e-01
+   14 -4.4396726967568014e+00  1.0430006507669409e+00 -8.8469673769189328e+00
+   15  1.4998058602555447e-01  8.2845479683942465e+00  2.0021370654547277e+00
+   16  4.6253004977709497e+02 -3.3139197130445098e+02 -1.1873816442531520e+03
+   17 -4.5576220537745553e+02  3.2170885360525574e+02  1.1992075701133558e+03
+   18  3.5638637100685411e-01  4.7708007696323129e+00 -7.8562964240005906e+00
+   19  1.9902577541873943e+00 -7.2127770801066615e-01  5.5221988759400071e+00
+   20 -2.9135477887099177e+00 -3.9876270213526297e+00  4.1253800364116655e+00
+   21 -6.9663077725625229e+01 -7.7247842899394058e+01  2.1698923836747846e+02
+   22 -1.0627534004508448e+02 -2.6762806432167704e+01 -1.6366217211367643e+02
+   23  1.7552279743788071e+02  1.0442576746938796e+02 -5.2822891559245299e+01
+   24  3.5025338224251065e+01 -2.0265091632381331e+02  1.0716856781097904e+02
+   25 -1.4546282924824158e+02  2.0973208750647458e+01 -1.2144531001161199e+02
+   26  1.0987377306154728e+02  1.8142227934422800e+02  1.3660221691842844e+01
+   27  4.9787264831917881e+01 -2.1702378492861621e+02  8.7171908557180572e+01
+   28 -1.7608392920071728e+02  7.3301696261204825e+01 -1.1852448703331862e+02
+   29  1.2668890412943080e+02  1.4371750554744025e+02  3.1331418003647308e+01
+run_vdwl: 719.707466157291
+run_coul: 225.904237287566
 run_stress: ! |2-
-   2.1107536793307468e+03  2.1122379201857452e+03  4.3599324498565293e+03 -7.3409238214538516e+02  3.5359613445860141e+01  6.3752279062951925e+02
+   2.1107537188662236e+03  2.1122379542510184e+03  4.3599324983027345e+03 -7.3409237546545421e+02  3.5359612031240225e+01  6.3752276727918104e+02
 run_forces: ! |2
-    1 -1.7610671323869674e+01  2.6644632319809125e+02  3.2393635185737048e+02
-    2  1.5276958689054419e+02  1.2310601845342437e+02 -1.8097797853205338e+02
-    3 -1.3352437924496681e+02 -3.7931520927920576e+02 -1.4290253280020417e+02
-    4 -7.9210454699422739e+00  2.1479068853687990e+00 -5.8262866027728446e+00
-    5 -3.0436142186020652e+00 -3.3598700412150313e+00  1.2037071546308955e+01
-    6 -8.0541518106738181e+02  9.1789632182348248e+02  1.0248061101238054e+03
-    7  5.5711025014807248e+01 -3.1035014369487737e+02 -1.5712639984017087e+03
-    8  1.3310087453577813e+02 -9.6225162152811720e+01  3.9090026703160601e+02
-    9  7.8393574070627366e+01  7.6654576853511799e+01  3.4092264679070774e+02
-   10  5.2097956066949666e+02 -5.9878732018277447e+02 -1.8147991237770523e+02
-   11 -3.2607667066270936e+00 -4.8312582714797552e+00 -1.0171800769012659e+01
-   12  2.0370356353863581e+01  1.0143689941206798e+01 -6.6267466555479961e+00
-   13  7.9794514497078781e+00 -3.1830746501709997e+00 -3.2644127587370575e-01
-   14 -4.4037331584323880e+00  1.0233682011991643e+00 -8.7298909905895190e+00
-   15  1.3154168744955988e-01  8.2984798374513744e+00  2.0213779317532383e+00
-   16  4.3411491239178514e+02 -3.1229545621436057e+02 -1.1118126613117161e+03
-   17 -4.2721103677584034e+02  3.0241089748456909e+02  1.1238250106811154e+03
-   18  3.0045457761221517e-01  4.7293875917389530e+00 -7.8044958131791784e+00
-   19  2.0270210763586318e+00 -7.0015059579377714e-01  5.5349995515760559e+00
-   20 -2.8986405349039099e+00 -3.9674896299813454e+00  4.0696696823518108e+00
-   21 -6.8658022402852936e+01 -7.5474151287218916e+01  2.1302465879802361e+02
-   22 -1.0464809690544206e+02 -2.6524463281118258e+01 -1.6069148016249562e+02
-   23  1.7288793881586659e+02  1.0241548772353890e+02 -5.1825425141802349e+01
-   24  3.6621512242007107e+01 -2.0125837141004371e+02  1.0765962820446694e+02
-   25 -1.4622310926571268e+02  2.0851692216922846e+01 -1.2215078336950006e+02
-   26  1.0903616825360248e+02  1.8015275208029206e+02  1.3874388664482883e+01
-   27  4.8836594023392919e+01 -2.1313610883088290e+02  8.5044672096502211e+01
-   28 -1.7278645223316221e+02  7.1874824697301463e+01 -1.1608941518893110e+02
-   29  1.2434417725483669e+02  1.4125650253383503e+02  3.1022996433022094e+01
+    1 -1.7610671215147516e+01  2.6644632521711065e+02  3.2393635216495608e+02
+    2  1.5276958690674471e+02  1.2310601849305402e+02 -1.8097797853684457e+02
+    3 -1.3352438109375441e+02 -3.7931520752883262e+02 -1.4290253169413955e+02
+    4 -7.9210457144807673e+00  2.1479067658962112e+00 -5.8262867707772656e+00
+    5 -3.0436146111746609e+00 -3.3598708486321578e+00  1.2037071927910159e+01
+    6 -8.0541518022246134e+02  9.1789632032195846e+02  1.0248061088552281e+03
+    7  5.5711018458020682e+01 -3.1035014038624917e+02 -1.5712640121585557e+03
+    8  1.3310087649542288e+02 -9.6225164941492508e+01  3.9090028139588929e+02
+    9  7.8393574096452653e+01  7.6654576917241798e+01  3.4092264700067278e+02
+   10  5.2097953975583994e+02 -5.9878733321714390e+02 -1.8147990705795451e+02
+   11 -3.2607666278858591e+00 -4.8312585741314322e+00 -1.0171801101420801e+01
+   12  2.0370378822259379e+01  1.0143707538480376e+01 -6.6267605135464889e+00
+   13  7.9794514942654207e+00 -3.1830746441047428e+00 -3.2644128910532161e-01
+   14 -4.4037331178676657e+00  1.0233682060578044e+00 -8.7298910570923951e+00
+   15  1.3154197296741404e-01  8.2984800089639776e+00  2.0213778453832680e+00
+   16  4.3411491585315781e+02 -3.1229546158366014e+02 -1.1118126563874712e+03
+   17 -4.2721103632201573e+02  3.0241089632715619e+02  1.1238250137043428e+03
+   18  3.0045467379022872e-01  4.7293877280888514e+00 -7.8044959748020570e+00
+   19  2.0270210691150932e+00 -7.0015060136201190e-01  5.5349995459560830e+00
+   20 -2.8986405261351393e+00 -3.9674896221724638e+00  4.0696696835467474e+00
+   21 -6.8658022376548189e+01 -7.5474151318419402e+01  2.1302465876840716e+02
+   22 -1.0464809690829846e+02 -2.6524463283005797e+01 -1.6069148016429543e+02
+   23  1.7288793881938844e+02  1.0241548772466190e+02 -5.1825425140716725e+01
+   24  3.6621512295722965e+01 -2.0125837138502857e+02  1.0765962828843737e+02
+   25 -1.4622310926187339e+02  2.0851692219024567e+01 -1.2215078335595025e+02
+   26  1.0903616826048172e+02  1.8015275208444928e+02  1.3874388668825373e+01
+   27  4.8836594003434030e+01 -2.1313610884810515e+02  8.5044672108300603e+01
+   28 -1.7278645223634851e+02  7.1874824696100561e+01 -1.1608941518998317e+02
+   29  1.2434417725692825e+02  1.4125650253409549e+02  3.1022996434798799e+01
 ...
diff --git a/unittest/force-styles/tests/mol-pair-lj_long_coul_off.yaml b/unittest/force-styles/tests/mol-pair-lj_long_coul_off.yaml
index 25043b3ff8..b120893757 100644
--- a/unittest/force-styles/tests/mol-pair-lj_long_coul_off.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_long_coul_off.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:17 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:50 2021
 epsilon: 2.5e-09
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-lj_long_cut_coul_long.yaml b/unittest/force-styles/tests/mol-pair-lj_long_cut_coul_long.yaml
index 64af0de1a7..ff512d3e09 100644
--- a/unittest/force-styles/tests/mol-pair-lj_long_cut_coul_long.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_long_cut_coul_long.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:17 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:51 2021
 epsilon: 2.5e-09
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-lj_long_cut_tip4p_long.yaml b/unittest/force-styles/tests/mol-pair-lj_long_cut_tip4p_long.yaml
index 123706c3dc..9227228855 100644
--- a/unittest/force-styles/tests/mol-pair-lj_long_cut_tip4p_long.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_long_cut_tip4p_long.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:17 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:51 2021
 epsilon: 2.5e-09
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-lj_long_tip4p_long.yaml b/unittest/force-styles/tests/mol-pair-lj_long_tip4p_long.yaml
index 4ab9355830..25ac675244 100644
--- a/unittest/force-styles/tests/mol-pair-lj_long_tip4p_long.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_long_tip4p_long.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:17 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:51 2021
 epsilon: 2.5e-09
 prerequisites: ! |
   atom full
@@ -8,10 +8,11 @@ prerequisites: ! |
   kspace pppm/disp/tip4p
 pre_commands: ! |
   variable newton_pair delete
-  variable newton_pair index on
+  if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! |
   pair_modify mix arithmetic
   pair_modify table 0
+  pair_modify table/disp 0
   kspace_style pppm/disp/tip4p 1.0e-5
   kspace_modify gewald 0.3
   kspace_modify force/disp/real  0.001
@@ -35,72 +36,72 @@ extract: ! |
   typeA 0
   typeB 0
 natoms: 29
-init_vdwl: 584.670359070893
+init_vdwl: 584.670383161636
 init_coul: 220.904555359383
 init_stress: ! |2-
-   1.4179907518567816e+03  1.6981521081440758e+03  3.8247897795492727e+03 -1.0685165979600738e+03 -2.2301723603317933e+02  7.0678975460957838e+02
+   1.4179908002675882e+03  1.6981521472771331e+03  3.8247898365498668e+03 -1.0685165973996445e+03 -2.2301723469314501e+02  7.0678972133134016e+02
 init_forces: ! |2
-    1  1.3731384454971254e+02  3.9920027816333527e+02  1.4671535385944733e+02
+    1  1.3731384428493124e+02  3.9920027854840805e+02  1.4671535403601737e+02
     2 -1.9557407939667784e-01 -2.8434279090485344e+00 -1.2037666274486341e+00
-    3 -1.4543663227279740e+02 -3.8854700219617757e+02 -1.3922266560344775e+02
+    3 -1.4543663403399540e+02 -3.8854700044105419e+02 -1.3922266457674954e+02
     4 -7.9314978889013857e-02  1.6212643266693107e-02 -2.3663785465653561e-01
     5 -5.4637120859630939e-01  6.5600989679059629e-01 -6.8980117595427104e-02
-    6 -8.3044669735263210e+02  9.6003930511175383e+02  1.1483694862004249e+03
-    7  5.8135902001138916e+01 -3.3519692557212892e+02 -1.7141558244033672e+03
-    8  2.2222306113041898e+02 -1.9487724475012371e+01  7.5254097093507573e+02
+    6 -8.3044669697571760e+02  9.6003930443804529e+02  1.1483694854778580e+03
+    7  5.8135895738828381e+01 -3.3519692236360072e+02 -1.7141558378818368e+03
+    8  2.2222305975187425e+02 -1.9487727502660320e+01  7.5254098660516138e+02
     9  1.5618105874324246e+00 -5.8578891996706437e+00  1.3701350515471384e+00
-   10  5.2854811448198768e+02 -6.1591055679501983e+02 -1.9340281827813200e+02
+   10  5.2854808750532732e+02 -6.1591056046926769e+02 -1.9340282225226667e+02
    11 -9.3766462457826905e-01  1.0563563299185068e+00 -5.5775022539970631e-01
-   12  2.4920320953166684e+01  1.6044685842922149e+01 -1.2382365264982791e+01
+   12  2.4920347090319872e+01  1.6044703403776545e+01 -1.2382381138510288e+01
    13 -7.5720425159299595e-02  3.8772041103398963e-02 -1.8346431648817585e-01
    14 -1.0557020156519512e+00  3.6717714938726143e-01 -1.0728817695848940e-01
    15  3.5162907632314466e-01 -1.9165325094615621e-01 -1.0148660141104417e+00
-   16  4.6235899435670046e+02 -3.3129450503702833e+02 -1.1872104992473003e+03
-   17 -4.5562419635435378e+02  3.2174933490465634e+02  1.1991777262209341e+03
-   18  3.5327026427352259e-01  4.7616025960598627e+00 -7.8715619141435136e+00
+   16  4.6235900379292781e+02 -3.3129451959604160e+02 -1.1872104846434017e+03
+   17 -4.5562419584375363e+02  3.2174933377566850e+02  1.1991777288967187e+03
+   18  3.5327038190601634e-01  4.7616027705645072e+00 -7.8715620952516669e+00
    19  1.9911596893384120e+00 -7.2195675725850206e-01  5.5334689749229105e+00
    20 -2.9127135301570397e+00 -4.0021946638596519e+00  4.1375019377447915e+00
-   21  1.5193591883077349e+00  3.2144199030879488e+00 -6.7582252414360386e+00
+   21  1.5193592132463749e+00  3.2144198763444218e+00 -6.7582252673322518e+00
    22  4.4657588078956723e+00  1.0585032152255676e+00  5.8268290139589860e+00
    23 -6.2938601634201303e+00 -3.9616631352879410e+00  1.3192732707154482e+00
-   24 -1.0905447870604845e+00  6.8024490469623906e+00 -3.6841666676664224e+00
+   24 -1.0905447268336337e+00  6.8024490705444629e+00 -3.6841665762708744e+00
    25  4.9746167445264264e+00 -5.2361422570157790e-01  3.9262159421100877e+00
    26 -4.3769290854851999e+00 -6.4816134554785325e+00 -8.1534775153570904e-01
-   27 -1.5292288622987564e+00  7.3670370982215285e+00 -2.7248017460341405e+00
+   27 -1.5292288824966420e+00  7.3670370809055621e+00 -2.7248017347638211e+00
    28  6.4035032875423159e+00 -2.1779017025677483e+00  4.1727109672631357e+00
    29 -4.5201953782892055e+00 -5.1735155675050022e+00 -1.4886429234413563e+00
-run_vdwl: 557.056017138723
-run_coul: 220.913884393424
+run_vdwl: 557.056030477029
+run_coul: 220.91388439321
 run_stress: ! |2-
-   1.3775223471877366e+03  1.6566887898319319e+03  3.5747571933396416e+03 -1.0386782468208169e+03 -2.0694914366906673e+02  6.6732653084085644e+02
+   1.3775223750599193e+03  1.6566888200245039e+03  3.5747572154246241e+03 -1.0386782389667430e+03 -2.0694915325068987e+02  6.6732651501863484e+02
 run_forces: ! |2
-    1  1.3484812659843513e+02  3.9092060800918989e+02  1.4373313137859998e+02
-    2 -2.0271633707648873e-01 -2.8298288761987318e+00 -1.1989313018491383e+00
-    3 -1.4342324899553293e+02 -3.7982436667370501e+02 -1.3597762688785588e+02
-    4 -8.2852639177138657e-02  1.8300393504026149e-02 -2.3762389449071866e-01
-    5 -5.4791673482209124e-01  6.5614563469546494e-01 -6.3941396753216292e-02
-    6 -8.0227486127425436e+02  9.1496525291694797e+02  1.0264249576311956e+03
-    7  5.5771543379925383e+01 -3.1037336716922317e+02 -1.5711704568990347e+03
-    8  2.0819248601410811e+02 -1.2101254710546570e+01  7.2875382950845608e+02
-    9  1.5634160487619546e+00 -5.8771942139639481e+00  1.3776856877372210e+00
-   10  5.1715704548744839e+02 -6.0329365711832054e+02 -1.9113877357061190e+02
-   11 -9.4002639920539743e-01  1.0582108303494102e+00 -5.6167252694801739e-01
-   12  2.4863919762583155e+01  1.6062852620618131e+01 -1.2360597545829215e+01
-   13 -7.5840697095099607e-02  4.0077788679094964e-02 -1.8559573885370806e-01
-   14 -1.0625298052267247e+00  3.6955553581650585e-01 -1.0916767712595477e-01
-   15  3.5311739865286279e-01 -1.9448880340077307e-01 -1.0191647907359309e+00
-   16  4.3394626492285823e+02 -3.1219926534478418e+02 -1.1116473917803178e+03
-   17 -4.2707030325761536e+02  3.0243865908364359e+02  1.1237993806924117e+03
-   18  3.0368395429039413e-01  4.7171895570379352e+00 -7.8295029342293025e+00
-   19  2.0270801847492161e+00 -6.9918333164961344e-01  5.5492247587141375e+00
-   20 -2.8995874776604742e+00 -3.9821844731531963e+00  4.0840163265138711e+00
-   21  1.5208456305724503e+00  3.1993262189952332e+00 -6.7421856947959524e+00
-   22  4.4874876087857585e+00  1.0719243021957119e+00  5.8233438927252603e+00
-   23 -6.3183698445588599e+00 -3.9593735948248070e+00  1.3084674471345548e+00
-   24 -1.1079755165485650e+00  6.8112748041127560e+00 -3.6957336981034130e+00
-   25  5.0093760593232943e+00 -5.0836369921098123e-01  3.9583976051674381e+00
-   26 -4.3931344945010125e+00 -6.5025659801859046e+00 -8.3304413261264720e-01
-   27 -1.5441431471578715e+00  7.3753658554767467e+00 -2.7159697179439259e+00
-   28  6.4199810218638094e+00 -2.1795392395617279e+00  4.1762085294330520e+00
-   29 -4.5208674519252963e+00 -5.1801103225337508e+00 -1.5012632699978348e+00
+    1  1.3484812617575406e+02  3.9092060908116656e+02  1.4373313186999439e+02
+    2 -2.0271633709568476e-01 -2.8298288761956423e+00 -1.1989313018422760e+00
+    3 -1.4342325174055713e+02 -3.7982436396313489e+02 -1.3597762518906373e+02
+    4 -8.2852639170312839e-02  1.8300393499842461e-02 -2.3762389449286375e-01
+    5 -5.4791673481254732e-01  6.5614563468856779e-01 -6.3941396758903993e-02
+    6 -8.0227485954791541e+02  9.1496525050525736e+02  1.0264249558300917e+03
+    7  5.5771542735465069e+01 -3.1037336726230455e+02 -1.5711704577668092e+03
+    8  2.0819248556765424e+02 -1.2101254281688147e+01  7.2875382923317329e+02
+    9  1.5634160486512318e+00 -5.8771942140939055e+00  1.3776856876345804e+00
+   10  5.1715702524063988e+02 -6.0329367024604721e+02 -1.9113876792726958e+02
+   11 -9.4002639917994568e-01  1.0582108302448794e+00 -5.6167252695046399e-01
+   12  2.4863938867166016e+01  1.6062869875084793e+01 -1.2360609625898560e+01
+   13 -7.5840697146929953e-02  4.0077788713113287e-02 -1.8559573885665315e-01
+   14 -1.0625298051164564e+00  3.6955553582007694e-01 -1.0916767715816915e-01
+   15  3.5311739874004949e-01 -1.9448880341844976e-01 -1.0191647907497523e+00
+   16  4.3394626801693568e+02 -3.1219927017642323e+02 -1.1116473874381600e+03
+   17 -4.2707030283376542e+02  3.0243865797177557e+02  1.1237993836385187e+03
+   18  3.0368404844222568e-01  4.7171896888581095e+00 -7.8295030918480828e+00
+   19  2.0270801847430087e+00 -6.9918333167659397e-01  5.5492247587169610e+00
+   20 -2.8995874776653414e+00 -3.9821844731834624e+00  4.0840163265257070e+00
+   21  1.5208456586487951e+00  3.1993261879629271e+00 -6.7421857269435987e+00
+   22  4.4874876087889790e+00  1.0719243022009861e+00  5.8233438927261929e+00
+   23 -6.3183698445659342e+00 -3.9593735948101023e+00  1.3084674471388333e+00
+   24 -1.1079754642593542e+00  6.8112748289396237e+00 -3.6957336164134316e+00
+   25  5.0093760593140946e+00 -5.0836369922018387e-01  3.9583976051551146e+00
+   26 -4.3931344945026183e+00 -6.5025659801902629e+00 -8.3304413261248733e-01
+   27 -1.5441431651250583e+00  7.3753658402581390e+00 -2.7159697072843967e+00
+   28  6.4199810218643059e+00 -2.1795392395603654e+00  4.1762085294336435e+00
+   29 -4.5208674519292567e+00 -5.1801103225235723e+00 -1.5012632699970143e+00
 ...
diff --git a/unittest/force-styles/tests/mol-pair-lj_mdf.yaml b/unittest/force-styles/tests/mol-pair-lj_mdf.yaml
index 47f8b5ca0c..3dc4b08e81 100644
--- a/unittest/force-styles/tests/mol-pair-lj_mdf.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_mdf.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:17 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:52 2021
 epsilon: 5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-lj_sdk.yaml b/unittest/force-styles/tests/mol-pair-lj_sdk.yaml
index dbaf863ae4..6a705107fe 100644
--- a/unittest/force-styles/tests/mol-pair-lj_sdk.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_sdk.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:17 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:52 2021
 epsilon: 5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-lj_sdk_coul_long.yaml b/unittest/force-styles/tests/mol-pair-lj_sdk_coul_long.yaml
index 53097bb236..52871422b1 100644
--- a/unittest/force-styles/tests/mol-pair-lj_sdk_coul_long.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_sdk_coul_long.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:17 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:52 2021
 epsilon: 5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-lj_sdk_coul_msm.yaml b/unittest/force-styles/tests/mol-pair-lj_sdk_coul_msm.yaml
index 8c3a199e3a..4df3f42891 100644
--- a/unittest/force-styles/tests/mol-pair-lj_sdk_coul_msm.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_sdk_coul_msm.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:18 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:52 2021
 epsilon: 5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-lj_sdk_coul_msm_table.yaml b/unittest/force-styles/tests/mol-pair-lj_sdk_coul_msm_table.yaml
index 6c97aa9d81..4f95ee2e34 100644
--- a/unittest/force-styles/tests/mol-pair-lj_sdk_coul_msm_table.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_sdk_coul_msm_table.yaml
@@ -1,7 +1,8 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:18 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:52 2021
 epsilon: 5e-14
+skip_tests: gpu
 prerequisites: ! |
   atom full
   pair lj/sdk/coul/long
diff --git a/unittest/force-styles/tests/mol-pair-lj_sdk_coul_table.yaml b/unittest/force-styles/tests/mol-pair-lj_sdk_coul_table.yaml
index 24ffccc296..09bb65a0cf 100644
--- a/unittest/force-styles/tests/mol-pair-lj_sdk_coul_table.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_sdk_coul_table.yaml
@@ -1,7 +1,8 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:18 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:52 2021
 epsilon: 5e-14
+skip_tests: gpu
 prerequisites: ! |
   atom full
   pair lj/sdk/coul/long
diff --git a/unittest/force-styles/tests/mol-pair-lj_smooth.yaml b/unittest/force-styles/tests/mol-pair-lj_smooth.yaml
index 0171513b43..ea17c7d5b0 100644
--- a/unittest/force-styles/tests/mol-pair-lj_smooth.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_smooth.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:18 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:52 2021
 epsilon: 5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-lj_smooth_linear.yaml b/unittest/force-styles/tests/mol-pair-lj_smooth_linear.yaml
index ccd05990b4..1726804d29 100644
--- a/unittest/force-styles/tests/mol-pair-lj_smooth_linear.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_smooth_linear.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:18 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:53 2021
 epsilon: 5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-lj_switch3_coulgauss_long.yaml b/unittest/force-styles/tests/mol-pair-lj_switch3_coulgauss_long.yaml
new file mode 100644
index 0000000000..e14044f9a0
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-lj_switch3_coulgauss_long.yaml
@@ -0,0 +1,99 @@
+---
+lammps_version: 10 Mar 2021
+date_generated: Thu Apr  1 12:05:31 202
+epsilon: 7.5e-14
+prerequisites: ! |
+  atom full
+  pair lj/switch3/coulgauss/long
+  kspace ewald
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix arithmetic
+  pair_modify table 0
+  kspace_style ewald 1.0e-6
+  kspace_modify gewald 0.3
+  kspace_modify compute no
+input_file: in.fourmol
+pair_style: lj/switch3/coulgauss/long 8.0 2.0
+pair_coeff: ! |
+  1 1  0.02   2.5 1.0
+  2 2  0.005  1.0 0.7
+  2 4  0.005  0.5 0.7
+  3 3  0.02   3.2 1.3
+  4 4  0.015  3.1 1.2
+  5 5  0.015  3.1 1.2
+extract: ! |
+  epsilon 2
+  sigma 2
+  gamma 2
+  cut_coul 0
+natoms: 29
+init_vdwl: 749.239201392283
+init_coul: 262.63137433058
+init_stress: ! |2-
+   2.1905445805730942e+03  2.1830788072793757e+03  4.6581902800701146e+03 -7.4288115309776367e+02  2.6990012828168151e+01  6.7591505796334252e+02
+init_forces: ! |2
+    1 -2.2440985285095003e+01  2.6839510386427128e+02  3.3548778459373403e+02
+    2  1.6014525975608947e+02  1.2916401608538342e+02 -1.9007855889522560e+02
+    3 -1.3523588460187835e+02 -3.8701969631758487e+02 -1.4563951593124975e+02
+    4 -8.1626375608064503e+00  2.0129840978934559e+00 -5.9838237090267477e+00
+    5 -3.2509810426586694e+00 -3.8006496952690405e+00  1.2238094761779506e+01
+    6 -8.3272100467340556e+02  9.6240884847023358e+02  1.1512799880160530e+03
+    7  5.9109223946129624e+01 -3.3613343492781996e+02 -1.7166010182633938e+03
+    8  1.4374025374023395e+02 -1.0687979059788748e+02  3.9897084761513247e+02
+    9  8.0822098286061347e+01  8.1693084015402164e+01  3.5446319638063176e+02
+   10  5.3122611725677234e+02 -6.1057993090036803e+02 -1.8379536842135653e+02
+   11 -3.0599394771020791e+00 -5.2185583295434022e+00 -1.0179624348800495e+01
+   12  1.9237456341967800e+01  1.0181865500248987e+01 -6.1597937746835436e+00
+   13  8.3909903723672699e+00 -3.3718280449484173e+00 -3.3038121588715319e-01
+   14 -4.1292661630995928e+00  9.9336707464018092e-01 -9.3350058002796388e+00
+   15  4.2168785095757555e-01  8.7977955328786113e+00  2.0699990715180956e+00
+   16  4.6411046171725997e+02 -3.3264571918035432e+02 -1.1912223271773271e+03
+   17 -4.5697820722395699e+02  3.2194358869766086e+02  1.2030903913181610e+03
+   18 -2.9720972086277636e-01  1.7565528490258597e+00  2.4294604263813859e+00
+   19 -2.6658339749427125e+00 -3.5543359860963246e+00 -7.0028176604540848e-01
+   20  2.3030703223874878e+00  1.6788085961460804e+00  8.8715814688464914e-02
+   21 -7.2491063430524989e+01 -8.0704358691908013e+01  2.2713112476019884e+02
+   22 -1.1047017798074540e+02 -2.7622195109041627e+01 -1.7106972908159221e+02
+   23  1.8254515612066885e+02  1.0874225091685935e+02 -5.5558584096022528e+01
+   24  3.7139490938880684e+01 -2.1182968679989389e+02  1.1239472278345924e+02
+   25 -1.5173442669154963e+02  2.2482896227152501e+01 -1.2683235954885029e+02
+   26  1.1404997762743471e+02  1.8910942097520967e+02  1.3865307057956501e+01
+   27  5.1263700969024825e+01 -2.2708329767472884e+02  9.0733209359745530e+01
+   28 -1.8280634435959598e+02  7.6676771027308675e+01 -1.2320543486529729e+02
+   29  1.3193901693998819e+02  1.5040612832512986e+02  3.2448964935598738e+01
+run_vdwl: 719.395943067584
+run_coul: 262.577357625246
+run_stress: ! |2-
+   2.1439469903049130e+03  2.1388099416476502e+03  4.3901771762143671e+03 -7.2215136136852652e+02  4.3981220891989977e+01  6.3726346095247902e+02
+run_forces: ! |2
+    1 -1.9342111296614632e+01  2.6536048036936916e+02  3.2628113020689460e+02
+    2  1.5478381002242270e+02  1.2483653341336152e+02 -1.8332859341112297e+02
+    3 -1.3348486669886435e+02 -3.7921582819403795e+02 -1.4287155661999228e+02
+    4 -8.1288301070929982e+00  2.0080316198654273e+00 -5.9722562656827858e+00
+    5 -3.2351829753164845e+00 -3.7719427860922665e+00  1.2190138978995325e+01
+    6 -8.0768848311420356e+02  9.2016491680294996e+02  1.0274658369925041e+03
+    7  5.6698550383493917e+01 -3.1122940570534678e+02 -1.5733988978986536e+03
+    8  1.3387241605110836e+02 -9.8275697925936129e+01  3.8773060932891792e+02
+    9  7.8389121495727082e+01  7.8858365413426057e+01  3.4347185476758511e+02
+   10  5.2128680605857573e+02 -5.9933944295277558e+02 -1.8148565911030960e+02
+   11 -3.0663895518130402e+00 -5.1690166614639725e+00 -1.0127704831021171e+01
+   12  1.9218490979542565e+01  1.0175625089829989e+01 -6.2912885237383334e+00
+   13  8.3443094714464650e+00 -3.3361880724739623e+00 -3.2980152351128239e-01
+   14 -4.0925411684752673e+00  9.7261482089301243e-01 -9.2160488176079518e+00
+   15  4.0396689631175081e-01  8.8125643989717197e+00  2.0895512608739368e+00
+   16  4.3558458306026108e+02 -3.1347365130054965e+02 -1.1153604445579856e+03
+   17 -4.2831293616595980e+02  3.0256033131579363e+02  1.1274168049543377e+03
+   18 -3.0240289244505925e-01  1.7692205043557692e+00  2.4421829464376694e+00
+   19 -2.6549690010635465e+00 -3.5598277436632562e+00 -6.9536112330149602e-01
+   20  2.2933819335528716e+00  1.6713255394851048e+00  7.9301163390346582e-02
+   21 -7.1399138479900728e+01 -7.8808617837125738e+01  2.2288288096726535e+02
+   22 -1.0872540509179575e+02 -2.7364445523270156e+01 -1.6789056923341974e+02
+   23  1.7970587875020576e+02  1.0659054948727307e+02 -5.4485902397030543e+01
+   24  3.8719492068991073e+01 -2.1018768384060851e+02  1.1276643199107306e+02
+   25 -1.5234502496218383e+02  2.2328379592897981e+01 -1.2741458364942766e+02
+   26  1.1307896673604499e+02  1.8762340967163530e+02  1.4075792400442774e+01
+   27  5.0253213702344411e+01 -2.2292638222448988e+02  8.8474597952361989e+01
+   28 -1.7928804250876811e+02  7.5155358290636585e+01 -1.2061205300179266e+02
+   29  1.2943333640446872e+02  1.4777042443708973e+02  3.2113607053518280e+01
+...
diff --git a/unittest/force-styles/tests/mol-pair-lj_switch3_coulgauss_table.yaml b/unittest/force-styles/tests/mol-pair-lj_switch3_coulgauss_table.yaml
new file mode 100644
index 0000000000..973ed7051e
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-lj_switch3_coulgauss_table.yaml
@@ -0,0 +1,99 @@
+---
+lammps_version: 10 Mar 2021
+date_generated: Thu Apr  1 12:05:32 202
+epsilon: 5e-13
+prerequisites: ! |
+  atom full
+  pair lj/switch3/coulgauss/long
+  kspace ewald
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix arithmetic
+  pair_modify table 16
+  kspace_style ewald 1.0e-6
+  kspace_modify gewald 0.3
+  kspace_modify compute no
+input_file: in.fourmol
+pair_style: lj/switch3/coulgauss/long 8.0 2.0
+pair_coeff: ! |
+  1 1  0.02   2.5 1.0
+  2 2  0.005  1.0 0.7
+  2 4  0.005  0.5 0.7
+  3 3  0.02   3.2 1.3
+  4 4  0.015  3.1 1.2
+  5 5  0.015  3.1 1.2
+extract: ! |
+  epsilon 2
+  sigma 2
+  gamma 2
+  cut_coul 0
+natoms: 29
+init_vdwl: 749.239201392283
+init_coul: 262.631410551483
+init_stress: ! |2-
+   2.1905446008358158e+03  2.1830788130354440e+03  4.6581902934947393e+03 -7.4288114980317005e+02  2.6990022323315568e+01  6.7591506205400140e+02
+init_forces: ! |2
+    1 -2.2440986789065228e+01  2.6839510344190973e+02  3.3548778280211798e+02
+    2  1.6014525925595575e+02  1.2916401535280644e+02 -1.9007855755707530e+02
+    3 -1.3523588449321372e+02 -3.8701969643290909e+02 -1.4563951605577458e+02
+    4 -8.1626375642225835e+00  2.0129845605828729e+00 -5.9838235187927911e+00
+    5 -3.2509808748500135e+00 -3.8006487477814463e+00  1.2238094996907998e+01
+    6 -8.3272100512926681e+02  9.6240884941333036e+02  1.1512799862203640e+03
+    7  5.9109223148516158e+01 -3.3613343497406407e+02 -1.7166010203250210e+03
+    8  1.4374025301066052e+02 -1.0687979086260394e+02  3.9897084965667705e+02
+    9  8.0822100084645626e+01  8.1693083424499093e+01  3.5446319827945621e+02
+   10  5.3122611737361080e+02 -6.1057993046376589e+02 -1.8379536902952145e+02
+   11 -3.0599395914956227e+00 -5.2185576282473036e+00 -1.0179624244755713e+01
+   12  1.9237456510724858e+01  1.0181865558167726e+01 -6.1597946782797850e+00
+   13  8.3909904522091470e+00 -3.3718281778746344e+00 -3.3038108557256562e-01
+   14 -4.1292663075103953e+00  9.9336695410995779e-01 -9.3350056582436061e+00
+   15  4.2168780003223016e-01  8.7977952410479840e+00  2.0699996667940117e+00
+   16  4.6411046291217519e+02 -3.3264572037764498e+02 -1.1912223268528312e+03
+   17 -4.5697820745668372e+02  3.2194358895792664e+02  1.2030903912557251e+03
+   18 -2.9720916995537250e-01  1.7565528041526848e+00  2.4294595600637425e+00
+   19 -2.6658359770891962e+00 -3.5543374045750902e+00 -7.0028189781643846e-01
+   20  2.3030721439983917e+00  1.6788097920639553e+00  8.8716903513438167e-02
+   21 -7.2491063802446362e+01 -8.0704358127081790e+01  2.2713112533044830e+02
+   22 -1.1047018068190837e+02 -2.7622196765220032e+01 -1.7106973071745716e+02
+   23  1.8254515931328083e+02  1.0874225209184637e+02 -5.5558583211276250e+01
+   24  3.7139491235265282e+01 -2.1182968640787311e+02  1.1239472233677957e+02
+   25 -1.5173442866720330e+02  2.2482894929853938e+01 -1.2683236039424271e+02
+   26  1.1404997991795076e+02  1.8910942242955088e+02  1.3865308691923977e+01
+   27  5.1263700853661504e+01 -2.2708329750901160e+02  9.0733209165823396e+01
+   28 -1.8280634707113845e+02  7.6676770092406045e+01 -1.2320543608135794e+02
+   29  1.3193901956336219e+02  1.5040612883439849e+02  3.2448966441423750e+01
+run_vdwl: 719.3959430344
+run_coul: 262.577390407319
+run_stress: ! |2-
+   2.1439470065972137e+03  2.1388099427650550e+03  4.3901771876285757e+03 -7.2215135528838152e+02  4.3981227731157169e+01  6.3726346514781233e+02
+run_forces: ! |2
+    1 -1.9342112777764044e+01  2.6536047986408227e+02  3.2628112882188066e+02
+    2  1.5478380987853197e+02  1.2483653254176838e+02 -1.8332859191802055e+02
+    3 -1.3348486656752218e+02 -3.7921582829992821e+02 -1.4287155674732023e+02
+    4 -8.1288300595478145e+00  2.0080320707984289e+00 -5.9722560784187575e+00
+    5 -3.2351826602132863e+00 -3.7719418655198664e+00  1.2190139134122882e+01
+    6 -8.0768848338103430e+02  9.2016491733383600e+02  1.0274658351618857e+03
+    7  5.6698550307468736e+01 -3.1122940556308856e+02 -1.5733989002062301e+03
+    8  1.3387241574644310e+02 -9.8275698627583083e+01  3.8773061254696188e+02
+    9  7.8389123166777367e+01  7.8858364582844956e+01  3.4347185682031875e+02
+   10  5.2128680625044581e+02 -5.9933944258147972e+02 -1.8148565985727146e+02
+   11 -3.0663897393660062e+00 -5.1690158790311020e+00 -1.0127704822035417e+01
+   12  1.9218491178640956e+01  1.0175625315025894e+01 -6.2912900026938683e+00
+   13  8.3443096072761875e+00 -3.3361882591914980e+00 -3.2980142478029900e-01
+   14 -4.0925412507338894e+00  9.7261457606495283e-01 -9.2160486509597419e+00
+   15  4.0396659601733209e-01  8.8125640821770475e+00  2.0895518255992327e+00
+   16  4.3558458334132916e+02 -3.1347365174745744e+02 -1.1153604446371062e+03
+   17 -4.2831293628122177e+02  3.0256033223226825e+02  1.1274168046352991e+03
+   18 -3.0240272912362937e-01  1.7692204105371876e+00  2.4421821828695935e+00
+   19 -2.6549708608109603e+00 -3.5598291696654596e+00 -6.9536106786938656e-01
+   20  2.2933837220124476e+00  1.6713266856927325e+00  7.9302040608548133e-02
+   21 -7.1399139014949796e+01 -7.8808617040884513e+01  2.2288288163778361e+02
+   22 -1.0872540740988465e+02 -2.7364447046562592e+01 -1.6789057060588300e+02
+   23  1.7970588157677136e+02  1.0659055047797085e+02 -5.4485901626092641e+01
+   24  3.8719492028250940e+01 -2.1018768371930031e+02  1.1276643093423978e+02
+   25 -1.5234502685835807e+02  2.2328378412375191e+01 -1.2741458439419397e+02
+   26  1.1307896905891306e+02  1.8762341114219453e+02  1.4075794088855011e+01
+   27  5.0253213439313768e+01 -2.2292638208302930e+02  8.8474597770747309e+01
+   28 -1.7928804514846018e+02  7.5155357340410589e+01 -1.2061205423392185e+02
+   29  1.2943333884079848e+02  1.4777042481467481e+02  3.2113608671625300e+01
+...
diff --git a/unittest/force-styles/tests/mol-pair-lj_table_coul_long.yaml b/unittest/force-styles/tests/mol-pair-lj_table_coul_long.yaml
index a7be6a954d..9b2e520fb5 100644
--- a/unittest/force-styles/tests/mol-pair-lj_table_coul_long.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_table_coul_long.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:18 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:53 2021
 epsilon: 2.5e-09
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-lj_table_coul_off.yaml b/unittest/force-styles/tests/mol-pair-lj_table_coul_off.yaml
index 22af7a5357..4f21995ed5 100644
--- a/unittest/force-styles/tests/mol-pair-lj_table_coul_off.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_table_coul_off.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:18 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:53 2021
 epsilon: 2e-08
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-lj_table_coul_table.yaml b/unittest/force-styles/tests/mol-pair-lj_table_coul_table.yaml
index d3cfee2672..c02f9a31dd 100644
--- a/unittest/force-styles/tests/mol-pair-lj_table_coul_table.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_table_coul_table.yaml
@@ -1,7 +1,8 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:18 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:53 2021
 epsilon: 2.5e-09
+skip_tests: gpu
 prerequisites: ! |
   atom full
   pair lj/long/coul/long
diff --git a/unittest/force-styles/tests/mol-pair-lj_table_tip4p_long.yaml b/unittest/force-styles/tests/mol-pair-lj_table_tip4p_long.yaml
index 8dc5a53716..7eab70a542 100644
--- a/unittest/force-styles/tests/mol-pair-lj_table_tip4p_long.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_table_tip4p_long.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:19 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:54 2021
 epsilon: 2.5e-09
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-lj_table_tip4p_table.yaml b/unittest/force-styles/tests/mol-pair-lj_table_tip4p_table.yaml
index bbd2e30335..8274c80cdc 100644
--- a/unittest/force-styles/tests/mol-pair-lj_table_tip4p_table.yaml
+++ b/unittest/force-styles/tests/mol-pair-lj_table_tip4p_table.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:19 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:54 2021
 epsilon: 2.5e-09
 prerequisites: ! |
   atom full
@@ -8,7 +8,7 @@ prerequisites: ! |
   kspace pppm/disp/tip4p
 pre_commands: ! |
   variable newton_pair delete
-  variable newton_pair index on
+  if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! |
   pair_modify mix arithmetic
   pair_modify table 16
diff --git a/unittest/force-styles/tests/mol-pair-mie_cut.yaml b/unittest/force-styles/tests/mol-pair-mie_cut.yaml
index 286d201e38..ec36aa2349 100644
--- a/unittest/force-styles/tests/mol-pair-mie_cut.yaml
+++ b/unittest/force-styles/tests/mol-pair-mie_cut.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:19 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:55 2021
 epsilon: 5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-mm3_switch3_coulgauss_long.yaml b/unittest/force-styles/tests/mol-pair-mm3_switch3_coulgauss_long.yaml
new file mode 100644
index 0000000000..d74aba7143
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-mm3_switch3_coulgauss_long.yaml
@@ -0,0 +1,99 @@
+---
+lammps_version: 10 Mar 2021
+date_generated: Thu Apr  1 12:40:49 202
+epsilon: 7.5e-14
+prerequisites: ! |
+  atom full
+  pair mm3/switch3/coulgauss/long
+  kspace ewald
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix arithmetic
+  pair_modify table 0
+  kspace_style ewald 1.0e-6
+  kspace_modify gewald 0.3
+  kspace_modify compute no
+input_file: in.fourmol
+pair_style: mm3/switch3/coulgauss/long 8.0 2.0
+pair_coeff: ! |
+  1 1  0.02   2.5 1.0
+  2 2  0.005  1.0 0.7
+  2 4  0.005  0.5 0.7
+  3 3  0.02   3.2 1.3
+  4 4  0.015  3.1 1.2
+  5 5  0.015  3.1 1.2
+extract: ! |
+  epsilon 2
+  sigma 2
+  gamma 2
+  cut_coul 0
+natoms: 29
+init_vdwl: 38.1287498820824
+init_coul: 262.63137433058
+init_stress: ! |-
+  -9.1891442318066098e+01 -1.3287972066289731e+02 -3.2601698046780012e+02  3.0074181349476991e+01 -4.6650805915669622e+00 -8.2199038214680613e+01
+init_forces: ! |2
+    1  2.0409906927303840e+00 -1.8543276343677643e+01 -3.5869856577020748e+01
+    2 -1.8468129335667530e+01 -1.7027855689261912e+01  2.0713359151753043e+01
+    3  1.0001881298085964e+01  5.9235891506906007e+01  2.4372336208613245e+01
+    4 -4.5761624241138597e+00 -9.8945397153998949e-01 -3.3785801701857485e+00
+    5 -3.6934402656902114e+00 -4.0696606560869748e+00  3.8826787260480975e+00
+    6  7.6754814037515942e+01 -9.5808744511121716e+01 -9.3227045949147495e+01
+    7 -2.1177649780159676e+01  2.8793163914062454e+01  1.2529350681895039e+02
+    8 -2.1450096176689623e+01  1.0356391751725083e+01 -2.8955420955058667e+01
+    9 -8.2497939748793154e+00 -1.3077027567751550e+01 -3.6173491871315754e+01
+   10 -5.3511691146997535e+01  6.0900974965221437e+01  1.8391821307129032e+01
+   11 -1.3170240621133327e+00 -3.2364695484525727e+00 -4.4029422841407655e+00
+   12  2.5797191091185894e+01 -7.5496414014335278e-01 -2.6346161145571760e+00
+   13  3.3781782842360095e+00 -7.7635850626588521e-01 -6.1835215466770443e-01
+   14 -2.5357285341105120e-02  9.3547318559063564e-01 -4.9468893910982210e+00
+   15  4.2707742121454375e+00  4.7941154645598454e+00 -1.2015244265327498e+00
+   16 -3.6573746563916743e+01  1.8565541369425805e+01  1.1446966549457964e+02
+   17  4.3913383545862132e+01 -3.3849656320211224e+01 -9.5337593733730870e+01
+   18  2.6570097579579910e+00  6.2826343323709564e+00 -1.0356872257658154e+00
+   19 -2.6993382209993975e+00 -3.5969189205658059e+00 -6.8072388138355555e-01
+   20  2.3243788182239480e+00  1.6918048474772680e+00  1.0886178998340870e-01
+   21  8.8572294982176594e+00  1.1602893199785523e+01 -3.0057630309158139e+01
+   22  1.2429506519553414e+01  2.1605554971279792e+00  2.1808499086967526e+01
+   23 -2.1432721217228789e+01 -1.3678275101206289e+01  8.4081109687741140e+00
+   24 -3.9016922943010681e+00  2.9074424568745080e+01 -1.3996421656066522e+01
+   25  1.7462841196067998e+01 -4.6818042132561875e+00  1.5548837958928004e+01
+   26 -1.2984517260341663e+01 -2.4211628682033979e+01 -4.8885242451183231e-01
+   27 -7.1989693245110757e+00  3.0862600015720503e+01 -1.2113492397573609e+01
+   28  2.1728885747832702e+01 -1.1241487657358419e+01  1.5185683466068600e+01
+   29 -1.4356735366664552e+01 -1.9712882789785066e+01 -3.0642394558798047e+00
+run_vdwl: 37.7351028273436
+run_coul: 262.634961661768
+run_stress: ! |-
+  -9.3272108018189712e+01 -1.3382217126586661e+02 -3.2672293936615591e+02  2.9759545957029179e+01 -4.9209094100413031e+00 -8.2642487904188499e+01
+run_forces: ! |2
+    1  2.0020649788635687e+00 -1.8597539511786593e+01 -3.5898845980394640e+01
+    2 -1.8527112215088330e+01 -1.7111766426267462e+01  2.0691354848190322e+01
+    3  1.0099460867786970e+01  5.9365750003142132e+01  2.4423492212473526e+01
+    4 -4.5756546931309785e+00 -9.8171265309239830e-01 -3.3833947541955820e+00
+    5 -3.6935770918861186e+00 -4.0701905608402482e+00  3.8892344342573999e+00
+    6  7.6571694717448139e+01 -9.5745009991872053e+01 -9.3149401161723290e+01
+    7 -2.1146519945476555e+01  2.8805358955193604e+01  1.2508940744689353e+02
+    8 -2.1038405837727929e+01  9.9856756739362105e+00 -2.8916679506818486e+01
+    9 -8.2725059756602182e+00 -1.3032514603603040e+01 -3.6169609418536254e+01
+   10 -5.3760826931047106e+01  6.1170224214358463e+01  1.8495907821099792e+01
+   11 -1.3253792323264064e+00 -3.2541587509559888e+00 -4.4355038136226383e+00
+   12  2.5785718250683153e+01 -7.4878886859791716e-01 -2.6134474044331246e+00
+   13  3.3829109925579108e+00 -7.7854283145617098e-01 -6.1471416338880658e-01
+   14 -4.1269999117458912e-02  9.3253553809356449e-01 -4.9663548861610076e+00
+   15  4.2930245502032669e+00  4.8016878244809185e+00 -1.2067988554549580e+00
+   16 -3.6783956118288792e+01  1.8760442771705005e+01  1.1514035612976591e+02
+   17  4.4141165055486525e+01 -3.4054760176447999e+01 -9.5996384977569576e+01
+   18  2.6593312590300169e+00  6.2866044197349034e+00 -1.0406390620860617e+00
+   19 -2.6868912576483734e+00 -3.5919428389901107e+00 -6.7199629496476021e-01
+   20  2.3122559534773646e+00  1.6848231900639974e+00  1.0223174367536356e-01
+   21  9.0047861017105912e+00  1.1657532054221129e+01 -3.0300252008113389e+01
+   22  1.2602723597354565e+01  2.2333302149108087e+00  2.1993415039821400e+01
+   23 -2.1752703090839589e+01 -1.3807398281546009e+01  8.4647717981317978e+00
+   24 -4.1597044706741348e+00  2.9600068810024190e+01 -1.4377966609809059e+01
+   25  1.8008123772533907e+01 -4.7255601865067156e+00  1.6011744232774660e+01
+   26 -1.3270414090792938e+01 -2.4692000422804888e+01 -5.6774111520305048e-01
+   27 -7.3472295182173077e+00  3.1133794558171346e+01 -1.2191686027733443e+01
+   28  2.2002916813161221e+01 -1.1345147346836630e+01  1.5336216642368582e+01
+   29 -1.4484026442375008e+01 -1.9880794776432037e+01 -3.1367163092441239e+00
+...
diff --git a/unittest/force-styles/tests/mol-pair-mm3_switch3_coulgauss_table.yaml b/unittest/force-styles/tests/mol-pair-mm3_switch3_coulgauss_table.yaml
new file mode 100644
index 0000000000..e1b11baa5d
--- /dev/null
+++ b/unittest/force-styles/tests/mol-pair-mm3_switch3_coulgauss_table.yaml
@@ -0,0 +1,99 @@
+---
+lammps_version: 10 Mar 2021
+date_generated: Thu Apr  1 12:40:49 202
+epsilon: 5e-13
+prerequisites: ! |
+  atom full
+  pair mm3/switch3/coulgauss/long
+  kspace ewald
+pre_commands: ! ""
+post_commands: ! |
+  pair_modify mix arithmetic
+  pair_modify table 16
+  kspace_style ewald 1.0e-6
+  kspace_modify gewald 0.3
+  kspace_modify compute no
+input_file: in.fourmol
+pair_style: mm3/switch3/coulgauss/long 8.0 2.0
+pair_coeff: ! |
+  1 1  0.02   2.5 1.0
+  2 2  0.005  1.0 0.7
+  2 4  0.005  0.5 0.7
+  3 3  0.02   3.2 1.3
+  4 4  0.015  3.1 1.2
+  5 5  0.015  3.1 1.2
+extract: ! |
+  epsilon 2
+  sigma 2
+  gamma 2
+  cut_coul 0
+natoms: 29
+init_vdwl: 38.1287498820824
+init_coul: 262.631410551483
+init_stress: ! |-
+  -9.1891422055344222e+01 -1.3287971490682878e+02 -3.2601696704317601e+02  3.0074184644070325e+01 -4.6650710964193243e+00 -8.2199034124021594e+01
+init_forces: ! |2
+    1  2.0409891887601410e+00 -1.8543276766039128e+01 -3.5869858368636784e+01
+    2 -1.8468129835801221e+01 -1.7027856421838862e+01  2.0713360489903284e+01
+    3  1.0001881406750512e+01  5.9235891391581845e+01  2.4372336084088403e+01
+    4 -4.5761624275299884e+00 -9.8945350885057237e-01 -3.3785799799517919e+00
+    5 -3.6934400978815565e+00 -4.0696597085993824e+00  3.8826789611765924e+00
+    6  7.6754813581654659e+01 -9.5808743568025008e+01 -9.3227047744836440e+01
+    7 -2.1177650577773125e+01  2.8793163867818368e+01  1.2529350475732382e+02
+    8 -2.1450096906263081e+01  1.0356391487008732e+01 -2.8955418913514073e+01
+    9 -8.2497921762950064e+00 -1.3077028158654645e+01 -3.6173489972491325e+01
+   10 -5.3511691030159355e+01  6.0900975401823587e+01  1.8391820698964121e+01
+   11 -1.3170241765068751e+00 -3.2364688471564778e+00 -4.4029421800959856e+00
+   12  2.5797191259942942e+01 -7.5496408222462352e-01 -2.6346170181534139e+00
+   13  3.3781783640778875e+00 -7.7635863919210357e-01 -6.1835202435311720e-01
+   14 -2.5357429751907436e-02  9.3547306506041328e-01 -4.9468892490621892e+00
+   15  4.2707741612200945e+00  4.7941151727292111e+00 -1.2015238312568339e+00
+   16 -3.6573745369001358e+01  1.8565540172135101e+01  1.1446966581907569e+02
+   17  4.3913383313135455e+01 -3.3849656059945403e+01 -9.5337593796166914e+01
+   18  2.6570103088653938e+00  6.2826342874977836e+00 -1.0356880920834588e+00
+   19 -2.6993402231458812e+00 -3.5969203390445723e+00 -6.8072401315458542e-01
+   20  2.3243806398348510e+00  1.6918060433951427e+00  1.0886287880838207e-01
+   21  8.8572291262962786e+00  1.1602893764611768e+01 -3.0057629738908702e+01
+   22  1.2429503818390431e+01  2.1605538409495715e+00  2.1808497451102578e+01
+   23 -2.1432718024616804e+01 -1.3678273926219282e+01  8.4081118535203938e+00
+   24 -3.9016919979164766e+00  2.9074424960765882e+01 -1.3996422102746218e+01
+   25  1.7462839220414320e+01 -4.6818055105547502e+00  1.5548837113535589e+01
+   26 -1.2984514969825625e+01 -2.4211627227692777e+01 -4.8885079054435532e-01
+   27 -7.1989694398744213e+00  3.0862600181437756e+01 -1.2113492591495778e+01
+   28  2.1728883036290242e+01 -1.1241488592261051e+01  1.5185682250007966e+01
+   29 -1.4356732743290538e+01 -1.9712882280516450e+01 -3.0642379500547996e+00
+run_vdwl: 37.735102831577
+run_coul: 262.634996567417
+run_stress: ! |-
+  -9.3272087816450096e+01 -1.3382216892660497e+02 -3.2672292496064199e+02  2.9759550012391575e+01 -4.9209020012813669e+00 -8.2642482482441096e+01
+run_forces: ! |2
+    1  2.0020633315697571e+00 -1.8597540312576371e+01 -3.5898847150887825e+01
+    2 -1.8527112685977595e+01 -1.7111767435468980e+01  2.0691356245503808e+01
+    3  1.0099461000123771e+01  5.9365749899001820e+01  2.4423492074447349e+01
+    4 -4.5756545930134305e+00 -9.8171217238369679e-01 -3.3833945796207656e+00
+    5 -3.6935769629718820e+00 -4.0701894718259650e+00  3.8892346120926988e+00
+    6  7.6571693742405060e+01 -9.5745009619986718e+01 -9.3149402824851791e+01
+    7 -2.1146520723115522e+01  2.8805359357005347e+01  1.2508940510400312e+02
+    8 -2.1038406658511651e+01  9.9856753020536395e+00 -2.8916677199745425e+01
+    9 -8.2725040661224440e+00 -1.3032515389877304e+01 -3.6169607187530971e+01
+   10 -5.3760826866916233e+01  6.1170224662661617e+01  1.8495907188455345e+01
+   11 -1.3253793686585611e+00 -3.2541579724226799e+00 -4.4355037885599886e+00
+   12  2.5785718921609639e+01 -7.4878876652861359e-01 -2.6134482478760357e+00
+   13  3.3829110641517599e+00 -7.7854300168776425e-01 -6.1471395974905052e-01
+   14 -4.1270221660368221e-02  9.3253524130353482e-01 -4.9663546372704301e+00
+   15  4.2930244204525003e+00  4.8016875903370053e+00 -1.2067983339497499e+00
+   16 -3.6783955303667234e+01  1.8760441796324653e+01  1.1514035663250905e+02
+   17  4.4141164796979076e+01 -3.4054759175778408e+01 -9.5996385613193283e+01
+   18  2.6593320216432965e+00  6.2866046080770897e+00 -1.0406402388907743e+00
+   19 -2.6868932719674365e+00 -3.5919446222505456e+00 -6.7199643833073341e-01
+   20  2.3122579672731871e+00  1.6848245740968735e+00  1.0223265461108680e-01
+   21  9.0047857933168434e+00  1.1657532538116142e+01 -3.0300251561127794e+01
+   22  1.2602721079420199e+01  2.2333285795234898e+00  2.1993413545558095e+01
+   23 -2.1752700027690018e+01 -1.3807397168507773e+01  8.4647725463156984e+00
+   24 -4.1597043845955195e+00  2.9600069115788433e+01 -1.4377967328816560e+01
+   25  1.8008122136440438e+01 -4.7255613901672264e+00  1.6011743726111732e+01
+   26 -1.3270411937489305e+01 -2.4691999045812377e+01 -5.6773953378636655e-01
+   27 -7.3472299042491755e+00  3.1133794605717583e+01 -1.2191686159483819e+01
+   28  2.2002914561082278e+01 -1.1345148097691201e+01  1.5336215539418586e+01
+   29 -1.4484023859861420e+01 -1.9880794227041598e+01 -3.1367150853552728e+00
+...
diff --git a/unittest/force-styles/tests/mol-pair-morse.yaml b/unittest/force-styles/tests/mol-pair-morse.yaml
index cf75cd6dbd..12a2ab2132 100644
--- a/unittest/force-styles/tests/mol-pair-morse.yaml
+++ b/unittest/force-styles/tests/mol-pair-morse.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:19 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:55 2021
 epsilon: 5e-14
 prerequisites: ! |
   atom full
@@ -9,17 +9,22 @@ pre_commands: ! ""
 post_commands: ! ""
 input_file: in.fourmol
 pair_style: morse 8.0
-pair_coeff: ! "1 1 0.0202798941614106 2.78203488021395 2.725417159299 \n1 2 0.0101167811264648
-  3.9793050302425 1.90749569018897 \n1 3 0.0202934330695928 2.43948720203264 3.10711749999622
-  \n1 4 0.0175731334238374 2.48316585521317 3.05258880102438 \n1 5 0.0175731334238374
-  2.48316585521317 3.05258880102438 \n2 2 0.00503064360487288 6.98433077606902 1.08960295117864
-  \n2 3 0.0101296013842819 3.31380153807866 2.28919067558352 \n2 4 0.00497405122588691
-  14.0508902925745 0.544416409093563 \n2 5 0.00877114211614446 3.39491256196178 2.23466262511073
-  \n3 3 0.0203039874239943 2.17204344301477 3.48881895084762 \n3 4 0.0175825321440736
-  2.20660439192238 3.43428999287994 \n3 5 0.0175825321440736 2.20660439192238 3.43428999287994
-  \n4 4 0.0152259201379927 2.24227873774009 3.37976131582396 \n4 5 0.0152259201379927
-  2.24227873774009 3.37976131582396 \n5 5 0.0152259201379927 2.24227873774009 3.37976131582396
-  \n"
+pair_coeff: ! |
+  1 1 0.0202798941614106 2.78203488021395 2.725417159299
+  1 2 0.0101167811264648 3.9793050302425 1.90749569018897
+  1 3 0.0202934330695928 2.43948720203264 3.10711749999622
+  1 4 0.0175731334238374 2.48316585521317 3.05258880102438
+  1 5 0.0175731334238374 2.48316585521317 3.05258880102438
+  2 2 0.00503064360487288 6.98433077606902 1.08960295117864
+  2 3 0.0101296013842819 3.31380153807866 2.28919067558352
+  2 4 0.00497405122588691 14.0508902925745 0.544416409093563
+  2 5 0.00877114211614446 3.39491256196178 2.23466262511073
+  3 3 0.0203039874239943 2.17204344301477 3.48881895084762
+  3 4 0.0175825321440736 2.20660439192238 3.43428999287994
+  3 5 0.0175825321440736 2.20660439192238 3.43428999287994
+  4 4 0.0152259201379927 2.24227873774009 3.37976131582396
+  4 5 0.0152259201379927 2.24227873774009 3.37976131582396
+  5 5 0.0152259201379927 2.24227873774009 3.37976131582396
 extract: ! |
   d0 2
   r0 2
diff --git a/unittest/force-styles/tests/mol-pair-morse_smooth_linear.yaml b/unittest/force-styles/tests/mol-pair-morse_smooth_linear.yaml
index e933b47a0b..a4264cef44 100644
--- a/unittest/force-styles/tests/mol-pair-morse_smooth_linear.yaml
+++ b/unittest/force-styles/tests/mol-pair-morse_smooth_linear.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:19 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:55 2021
 epsilon: 5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-morse_soft.yaml b/unittest/force-styles/tests/mol-pair-morse_soft.yaml
index d57e3a155f..2c385f7a80 100644
--- a/unittest/force-styles/tests/mol-pair-morse_soft.yaml
+++ b/unittest/force-styles/tests/mol-pair-morse_soft.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:19 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:55 2021
 epsilon: 5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-nm_cut.yaml b/unittest/force-styles/tests/mol-pair-nm_cut.yaml
index b05678514d..861a92dbdd 100644
--- a/unittest/force-styles/tests/mol-pair-nm_cut.yaml
+++ b/unittest/force-styles/tests/mol-pair-nm_cut.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:19 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:55 2021
 epsilon: 5e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-nm_cut_coul_cut.yaml b/unittest/force-styles/tests/mol-pair-nm_cut_coul_cut.yaml
index 0161426c61..1e8330ec06 100644
--- a/unittest/force-styles/tests/mol-pair-nm_cut_coul_cut.yaml
+++ b/unittest/force-styles/tests/mol-pair-nm_cut_coul_cut.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:19 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:55 2021
 epsilon: 5e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-nm_cut_coul_long.yaml b/unittest/force-styles/tests/mol-pair-nm_cut_coul_long.yaml
index e8739a7340..fc190d1aea 100644
--- a/unittest/force-styles/tests/mol-pair-nm_cut_coul_long.yaml
+++ b/unittest/force-styles/tests/mol-pair-nm_cut_coul_long.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:19 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:55 2021
 epsilon: 7.5e-13
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-nm_cut_coul_table.yaml b/unittest/force-styles/tests/mol-pair-nm_cut_coul_table.yaml
index 128309d349..1c796c067a 100644
--- a/unittest/force-styles/tests/mol-pair-nm_cut_coul_table.yaml
+++ b/unittest/force-styles/tests/mol-pair-nm_cut_coul_table.yaml
@@ -1,7 +1,8 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:20 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:56 2021
 epsilon: 5e-12
+skip_tests: gpu
 prerequisites: ! |
   atom full
   pair nm/cut/coul/long
diff --git a/unittest/force-styles/tests/mol-pair-python_hybrid.yaml b/unittest/force-styles/tests/mol-pair-python_hybrid.yaml
index 189a321fe9..663e3efa2d 100644
--- a/unittest/force-styles/tests/mol-pair-python_hybrid.yaml
+++ b/unittest/force-styles/tests/mol-pair-python_hybrid.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:20 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:56 2021
 epsilon: 5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-python_lj.yaml b/unittest/force-styles/tests/mol-pair-python_lj.yaml
index 614741a0a2..ac4fcd9207 100644
--- a/unittest/force-styles/tests/mol-pair-python_lj.yaml
+++ b/unittest/force-styles/tests/mol-pair-python_lj.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:20 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:56 2021
 epsilon: 5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-soft.yaml b/unittest/force-styles/tests/mol-pair-soft.yaml
index 7a8a5322ee..b9c049cc18 100644
--- a/unittest/force-styles/tests/mol-pair-soft.yaml
+++ b/unittest/force-styles/tests/mol-pair-soft.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:20 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:56 2021
 epsilon: 5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-table.yaml b/unittest/force-styles/tests/mol-pair-table.yaml
index 8d70bac4ab..2d0ff80bd3 100644
--- a/unittest/force-styles/tests/mol-pair-table.yaml
+++ b/unittest/force-styles/tests/mol-pair-table.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:20 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:56 2021
 epsilon: 5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-tip4p_cut.yaml b/unittest/force-styles/tests/mol-pair-tip4p_cut.yaml
index aeaa129089..8174c5b905 100644
--- a/unittest/force-styles/tests/mol-pair-tip4p_cut.yaml
+++ b/unittest/force-styles/tests/mol-pair-tip4p_cut.yaml
@@ -1,13 +1,13 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:20 202
-epsilon: 5e-14
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:57 2021
+epsilon: 7.5e-13
 prerequisites: ! |
   atom full
   pair tip4p/cut
 pre_commands: ! |
   variable newton_pair delete
-  variable newton_pair index on
+  if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! |
   pair_modify mix arithmetic
 input_file: in.fourmol
diff --git a/unittest/force-styles/tests/mol-pair-tip4p_long.yaml b/unittest/force-styles/tests/mol-pair-tip4p_long.yaml
index 16e07643fb..d09ccd2a68 100644
--- a/unittest/force-styles/tests/mol-pair-tip4p_long.yaml
+++ b/unittest/force-styles/tests/mol-pair-tip4p_long.yaml
@@ -1,13 +1,13 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:20 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:57 2021
 epsilon: 2.5e-13
 prerequisites: ! |
   atom full
   pair tip4p/long
 pre_commands: ! |
   variable newton_pair delete
-  variable newton_pair index on
+  if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! |
   pair_modify mix arithmetic
   pair_modify table 0
diff --git a/unittest/force-styles/tests/mol-pair-tip4p_long_soft.yaml b/unittest/force-styles/tests/mol-pair-tip4p_long_soft.yaml
index 8e66ab0968..88a80c7e19 100644
--- a/unittest/force-styles/tests/mol-pair-tip4p_long_soft.yaml
+++ b/unittest/force-styles/tests/mol-pair-tip4p_long_soft.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:20 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:57 2021
 epsilon: 1e-13
 prerequisites: ! |
   atom full
@@ -9,7 +9,7 @@ prerequisites: ! |
   pair lj/cut
 pre_commands: ! |
   variable newton_pair delete
-  variable newton_pair index on
+  if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! |
   pair_modify mix arithmetic
   pair_modify table 0
diff --git a/unittest/force-styles/tests/mol-pair-tip4p_table.yaml b/unittest/force-styles/tests/mol-pair-tip4p_table.yaml
index 26e60777d2..1417873385 100644
--- a/unittest/force-styles/tests/mol-pair-tip4p_table.yaml
+++ b/unittest/force-styles/tests/mol-pair-tip4p_table.yaml
@@ -1,13 +1,13 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:20 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:57 2021
 epsilon: 2.5e-13
 prerequisites: ! |
   atom full
   pair tip4p/long
 pre_commands: ! |
   variable newton_pair delete
-  variable newton_pair index on
+  if "$(is_active(package,gpu)) > 0.0" then "variable newton_pair index off" else "variable newton_pair index on"
 post_commands: ! |
   pair_modify mix arithmetic
   pair_modify table 16
diff --git a/unittest/force-styles/tests/mol-pair-ufm.yaml b/unittest/force-styles/tests/mol-pair-ufm.yaml
index 494f1cb5b7..e94703032c 100644
--- a/unittest/force-styles/tests/mol-pair-ufm.yaml
+++ b/unittest/force-styles/tests/mol-pair-ufm.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:20 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:57 2021
 epsilon: 5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-wf_cut.yaml b/unittest/force-styles/tests/mol-pair-wf_cut.yaml
index 359c6d7006..0b689fd219 100644
--- a/unittest/force-styles/tests/mol-pair-wf_cut.yaml
+++ b/unittest/force-styles/tests/mol-pair-wf_cut.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Dec 2020
-date_generated: Thu Jan 28 03:47:32 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:57 2021
 epsilon: 5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-yukawa.yaml b/unittest/force-styles/tests/mol-pair-yukawa.yaml
index 209afc79bd..9a0882a1ce 100644
--- a/unittest/force-styles/tests/mol-pair-yukawa.yaml
+++ b/unittest/force-styles/tests/mol-pair-yukawa.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:20 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:57 2021
 epsilon: 5e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-zbl.yaml b/unittest/force-styles/tests/mol-pair-zbl.yaml
index 465ae3059e..113072816e 100644
--- a/unittest/force-styles/tests/mol-pair-zbl.yaml
+++ b/unittest/force-styles/tests/mol-pair-zbl.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:20 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:57 2021
 epsilon: 1e-12
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/mol-pair-zero.yaml b/unittest/force-styles/tests/mol-pair-zero.yaml
index d243cab958..04bffa3b05 100644
--- a/unittest/force-styles/tests/mol-pair-zero.yaml
+++ b/unittest/force-styles/tests/mol-pair-zero.yaml
@@ -1,6 +1,6 @@
 ---
-lammps_version: 24 Aug 2020
-date_generated: Tue Sep 15 09:44:21 202
+lammps_version: 10 Feb 2021
+date_generated: Fri Feb 26 23:08:57 2021
 epsilon: 1e-14
 prerequisites: ! |
   atom full
diff --git a/unittest/force-styles/tests/py_nve.py b/unittest/force-styles/tests/py_nve.py
new file mode 100644
index 0000000000..57592ea074
--- /dev/null
+++ b/unittest/force-styles/tests/py_nve.py
@@ -0,0 +1,104 @@
+from __future__ import print_function
+from lammps import lammps
+
+class LAMMPSFix(object):
+    def __init__(self, ptr, group_name="all"):
+        self.lmp = lammps(ptr=ptr)
+        self.group_name = group_name
+
+class LAMMPSFixMove(LAMMPSFix):
+    def __init__(self, ptr, group_name="all"):
+        super(LAMMPSFixMove, self).__init__(ptr, group_name)
+
+    def init(self):
+        pass
+
+    def initial_integrate(self, vflag):
+        pass
+
+    def final_integrate(self):
+        pass
+
+    def initial_integrate_respa(self, vflag, ilevel, iloop):
+        pass
+
+    def final_integrate_respa(self, ilevel, iloop):
+        pass
+
+    def reset_dt(self):
+        pass
+
+
+class NVE(LAMMPSFixMove):
+    """ Python implementation of fix/nve """
+    def __init__(self, ptr, group_name="all"):
+        super(NVE, self).__init__(ptr)
+        assert(self.group_name == "all")
+        self._step_respa = None
+
+    def init(self):
+        dt = self.lmp.extract_global("dt")
+        ftm2v = self.lmp.extract_global("ftm2v")
+        self.ntypes = self.lmp.extract_global("ntypes")
+        self.dtv = dt
+        self.dtf = 0.5 * dt * ftm2v
+
+    @property
+    def step_respa(self):
+        if not self._step_respa:
+            self._step_respa = self.lmp.extract_global("respa_dt")
+        return self._step_respa
+
+    def initial_integrate(self, vflag):
+        nlocal = self.lmp.extract_global("nlocal")
+        mass = self.lmp.extract_atom("mass")
+        atype = self.lmp.extract_atom("type")
+        x = self.lmp.extract_atom("x")
+        v = self.lmp.extract_atom("v")
+        f = self.lmp.extract_atom("f")
+
+        for i in range(nlocal):
+            dtfm = self.dtf / mass[int(atype[i])]
+            v[i][0] += dtfm * f[i][0]
+            v[i][1] += dtfm * f[i][1]
+            v[i][2] += dtfm * f[i][2]
+            x[i][0] += self.dtv * v[i][0]
+            x[i][1] += self.dtv * v[i][1]
+            x[i][2] += self.dtv * v[i][2]
+
+    def final_integrate(self):
+        nlocal = self.lmp.extract_global("nlocal")
+        mass = self.lmp.extract_atom("mass")
+        atype = self.lmp.extract_atom("type")
+        v = self.lmp.extract_atom("v")
+        f = self.lmp.extract_atom("f")
+
+        for i in range(nlocal):
+            dtfm = self.dtf / mass[int(atype[i])]
+            v[i][0] += dtfm * f[i][0]
+            v[i][1] += dtfm * f[i][1]
+            v[i][2] += dtfm * f[i][2]
+
+    def initial_integrate_respa(self, vflag, ilevel, iloop):
+        ftm2v = self.lmp.extract_global("ftm2v")
+        self.dtv = self.step_respa[ilevel]
+        self.dtf = 0.5 * self.step_respa[ilevel] * ftm2v
+
+        # innermost level - NVE update of v and x
+        # all other levels - NVE update of v
+
+        if ilevel == 0:
+            self.initial_integrate(vflag)
+        else:
+            self.final_integrate()
+
+    def final_integrate_respa(self, ilevel, iloop):
+        ftm2v = self.lmp.extract_global("ftm2v")
+        self.dtf = 0.5 * self.step_respa[ilevel] * ftm2v
+        self.final_integrate()
+
+    def reset_dt(self):
+        dt = self.lmp.extract_global("dt")
+        ftm2v = self.lmp.extract_global("ftm2v")
+        self.dtv = dt;
+        self.dtf = 0.5 * dt * ftm2v;
diff --git a/unittest/force-styles/yaml_writer.cpp b/unittest/force-styles/yaml_writer.cpp
index b5082c361f..d299b7a879 100644
--- a/unittest/force-styles/yaml_writer.cpp
+++ b/unittest/force-styles/yaml_writer.cpp
@@ -13,6 +13,7 @@
 
 #include "yaml_writer.h"
 #include "yaml.h"
+#include "fmt/format.h"
 
 #include <cstdio>
 #include <string>
@@ -51,41 +52,17 @@ YamlWriter::~YamlWriter()
 
 void YamlWriter::emit(const std::string &key, const double value)
 {
-    yaml_scalar_event_initialize(&event, NULL, (yaml_char_t *)YAML_STR_TAG,
-                                 (yaml_char_t *)key.c_str(), key.size(), 1, 0,
-                                 YAML_PLAIN_SCALAR_STYLE);
-    yaml_emitter_emit(&emitter, &event);
-    char buf[256];
-    snprintf(buf, 256, "%.15g", value);
-    yaml_scalar_event_initialize(&event, NULL, (yaml_char_t *)YAML_STR_TAG, (yaml_char_t *)buf,
-                                 strlen(buf), 1, 0, YAML_PLAIN_SCALAR_STYLE);
-    yaml_emitter_emit(&emitter, &event);
+    emit(key,fmt::format("{}",value));
 }
 
 void YamlWriter::emit(const std::string &key, const long value)
 {
-    yaml_scalar_event_initialize(&event, NULL, (yaml_char_t *)YAML_STR_TAG,
-                                 (yaml_char_t *)key.c_str(), key.size(), 1, 0,
-                                 YAML_PLAIN_SCALAR_STYLE);
-    yaml_emitter_emit(&emitter, &event);
-    char buf[256];
-    snprintf(buf, 256, "%ld", value);
-    yaml_scalar_event_initialize(&event, NULL, (yaml_char_t *)YAML_STR_TAG, (yaml_char_t *)buf,
-                                 strlen(buf), 1, 0, YAML_PLAIN_SCALAR_STYLE);
-    yaml_emitter_emit(&emitter, &event);
+    emit(key,fmt::format("{}",value));
 }
 
 void YamlWriter::emit(const std::string &key, const int value)
 {
-    yaml_scalar_event_initialize(&event, NULL, (yaml_char_t *)YAML_STR_TAG,
-                                 (yaml_char_t *)key.c_str(), key.size(), 1, 0,
-                                 YAML_PLAIN_SCALAR_STYLE);
-    yaml_emitter_emit(&emitter, &event);
-    char buf[256];
-    snprintf(buf, 256, "%d", value);
-    yaml_scalar_event_initialize(&event, NULL, (yaml_char_t *)YAML_STR_TAG, (yaml_char_t *)buf,
-                                 strlen(buf), 1, 0, YAML_PLAIN_SCALAR_STYLE);
-    yaml_emitter_emit(&emitter, &event);
+    emit(key,fmt::format("{}",value));
 }
 
 void YamlWriter::emit(const std::string &key, const std::string &value)
diff --git a/unittest/formats/CMakeLists.txt b/unittest/formats/CMakeLists.txt
index 3c1ed66c06..be0d14c47d 100644
--- a/unittest/formats/CMakeLists.txt
+++ b/unittest/formats/CMakeLists.txt
@@ -7,6 +7,10 @@ add_executable(test_image_flags test_image_flags.cpp)
 target_link_libraries(test_image_flags PRIVATE lammps GTest::GMock GTest::GTest)
 add_test(NAME ImageFlags COMMAND test_image_flags WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
 
+add_executable(test_molecule_file test_molecule_file.cpp)
+target_link_libraries(test_molecule_file PRIVATE lammps GTest::GMock GTest::GTest)
+add_test(NAME MoleculeFile COMMAND test_molecule_file WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
+
 add_executable(test_pair_unit_convert test_pair_unit_convert.cpp)
 target_link_libraries(test_pair_unit_convert PRIVATE lammps GTest::GMock GTest::GTest)
 add_test(NAME PairUnitConvert COMMAND test_pair_unit_convert WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
@@ -36,70 +40,55 @@ set_tests_properties(DumpAtom PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS
 if(PKG_COMPRESS)
     find_program(GZIP_BINARY NAMES gzip REQUIRED)
 
-    add_executable(test_dump_atom_gz test_dump_atom_gz.cpp)
-    target_link_libraries(test_dump_atom_gz PRIVATE lammps GTest::GMock GTest::GTest)
-    add_test(NAME DumpAtomGZ COMMAND test_dump_atom_gz WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
-    set_tests_properties(DumpAtomGZ PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
-    set_tests_properties(DumpAtomGZ PROPERTIES ENVIRONMENT "GZIP_BINARY=${GZIP_BINARY}")
+    add_executable(test_dump_atom_compressed test_dump_atom_compressed.cpp compressed_dump_test_main.cpp)
+    target_link_libraries(test_dump_atom_compressed PRIVATE lammps GTest::GMock GTest::GTest)
 
-    add_executable(test_dump_custom_gz test_dump_custom_gz.cpp)
-    target_link_libraries(test_dump_custom_gz PRIVATE lammps GTest::GMock GTest::GTest)
-    add_test(NAME DumpCustomGZ COMMAND test_dump_custom_gz WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
-    set_tests_properties(DumpCustomGZ PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
-    set_tests_properties(DumpCustomGZ PROPERTIES ENVIRONMENT "GZIP_BINARY=${GZIP_BINARY}")
+    add_executable(test_dump_custom_compressed test_dump_custom_compressed.cpp compressed_dump_test_main.cpp)
+    target_link_libraries(test_dump_custom_compressed PRIVATE lammps GTest::GMock GTest::GTest)
 
-    add_executable(test_dump_cfg_gz test_dump_cfg_gz.cpp)
-    target_link_libraries(test_dump_cfg_gz PRIVATE lammps GTest::GMock GTest::GTest)
-    add_test(NAME DumpCfgGZ COMMAND test_dump_cfg_gz WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
-    set_tests_properties(DumpCfgGZ PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
-    set_tests_properties(DumpCfgGZ PROPERTIES ENVIRONMENT "GZIP_BINARY=${GZIP_BINARY}")
+    add_executable(test_dump_cfg_compressed test_dump_cfg_compressed.cpp compressed_dump_test_main.cpp)
+    target_link_libraries(test_dump_cfg_compressed PRIVATE lammps GTest::GMock GTest::GTest)
 
-    add_executable(test_dump_xyz_gz test_dump_xyz_gz.cpp)
-    target_link_libraries(test_dump_xyz_gz PRIVATE lammps GTest::GMock GTest::GTest)
-    add_test(NAME DumpXYZGZ COMMAND test_dump_xyz_gz WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
-    set_tests_properties(DumpXYZGZ PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
-    set_tests_properties(DumpXYZGZ PROPERTIES ENVIRONMENT "GZIP_BINARY=${GZIP_BINARY}")
+    add_executable(test_dump_local_compressed test_dump_local_compressed.cpp compressed_dump_test_main.cpp)
+    target_link_libraries(test_dump_local_compressed PRIVATE lammps GTest::GMock GTest::GTest)
 
-    add_executable(test_dump_local_gz test_dump_local_gz.cpp)
-    target_link_libraries(test_dump_local_gz PRIVATE lammps GTest::GMock GTest::GTest)
-    add_test(NAME DumpLocalGZ COMMAND test_dump_local_gz WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
-    set_tests_properties(DumpLocalGZ PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
-    set_tests_properties(DumpLocalGZ PROPERTIES ENVIRONMENT "GZIP_BINARY=${GZIP_BINARY}")
+    add_executable(test_dump_xyz_compressed test_dump_xyz_compressed.cpp compressed_dump_test_main.cpp)
+    target_link_libraries(test_dump_xyz_compressed PRIVATE lammps GTest::GMock GTest::GTest)
+
+    add_test(NAME DumpAtomGZ COMMAND test_dump_atom_compressed gz WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
+    set_tests_properties(DumpAtomGZ PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${GZIP_BINARY}")
+
+    add_test(NAME DumpCustomGZ COMMAND test_dump_custom_compressed gz WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
+    set_tests_properties(DumpCustomGZ PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${GZIP_BINARY}")
+
+    add_test(NAME DumpCfgGZ COMMAND test_dump_cfg_compressed gz WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
+    set_tests_properties(DumpCfgGZ PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${GZIP_BINARY}")
+
+    add_test(NAME DumpLocalGZ COMMAND test_dump_local_compressed gz WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
+    set_tests_properties(DumpLocalGZ PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${GZIP_BINARY}")
+
+    add_test(NAME DumpXYZGZ COMMAND test_dump_xyz_compressed gz WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
+    set_tests_properties(DumpXYZGZ PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${GZIP_BINARY}")
 
     find_package(PkgConfig REQUIRED)
     pkg_check_modules(Zstd IMPORTED_TARGET libzstd>=1.4)
     find_program(ZSTD_BINARY NAMES zstd)
 
     if(Zstd_FOUND AND ZSTD_BINARY)
-        add_executable(test_dump_atom_zstd test_dump_atom_zstd.cpp)
-        target_link_libraries(test_dump_atom_zstd PRIVATE lammps GTest::GMock GTest::GTest)
-        add_test(NAME DumpAtomZstd COMMAND test_dump_atom_zstd WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
-        set_tests_properties(DumpAtomZstd PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
-        set_tests_properties(DumpAtomZstd PROPERTIES ENVIRONMENT "ZSTD_BINARY=${ZSTD_BINARY}")
+        add_test(NAME DumpAtomZstd COMMAND test_dump_atom_compressed zstd WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
+        set_tests_properties(DumpAtomZstd PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${ZSTD_BINARY}")
 
-        add_executable(test_dump_custom_zstd test_dump_custom_zstd.cpp)
-        target_link_libraries(test_dump_custom_zstd PRIVATE lammps GTest::GMock GTest::GTest)
-        add_test(NAME DumpCustomZstd COMMAND test_dump_custom_zstd WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
-        set_tests_properties(DumpCustomZstd PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
-        set_tests_properties(DumpCustomZstd PROPERTIES ENVIRONMENT "ZSTD_BINARY=${ZSTD_BINARY}")
+        add_test(NAME DumpCustomZstd COMMAND test_dump_custom_compressed zstd WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
+        set_tests_properties(DumpCustomZstd PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${ZSTD_BINARY}")
 
-        add_executable(test_dump_cfg_zstd test_dump_cfg_zstd.cpp)
-        target_link_libraries(test_dump_cfg_zstd PRIVATE lammps GTest::GMock GTest::GTest)
-        add_test(NAME DumpCfgZstd COMMAND test_dump_cfg_zstd WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
-        set_tests_properties(DumpCfgZstd PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
-        set_tests_properties(DumpCfgZstd PROPERTIES ENVIRONMENT "ZSTD_BINARY=${ZSTD_BINARY}")
+        add_test(NAME DumpCfgZstd COMMAND test_dump_cfg_compressed zstd WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
+        set_tests_properties(DumpCfgZstd PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${ZSTD_BINARY}")
 
-        add_executable(test_dump_xyz_zstd test_dump_xyz_zstd.cpp)
-        target_link_libraries(test_dump_xyz_zstd PRIVATE lammps GTest::GMock GTest::GTest)
-        add_test(NAME DumpXYZZstd COMMAND test_dump_xyz_zstd WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
-        set_tests_properties(DumpXYZZstd PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
-        set_tests_properties(DumpXYZZstd PROPERTIES ENVIRONMENT "ZSTD_BINARY=${ZSTD_BINARY}")
+        add_test(NAME DumpLocalZstd COMMAND test_dump_local_compressed zstd WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
+        set_tests_properties(DumpLocalZstd PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${ZSTD_BINARY}")
 
-        add_executable(test_dump_local_zstd test_dump_local_zstd.cpp)
-        target_link_libraries(test_dump_local_zstd PRIVATE lammps GTest::GMock GTest::GTest)
-        add_test(NAME DumpLocalZstd COMMAND test_dump_local_zstd WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
-        set_tests_properties(DumpLocalZstd PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
-        set_tests_properties(DumpLocalZstd PROPERTIES ENVIRONMENT "ZSTD_BINARY=${ZSTD_BINARY}")
+        add_test(NAME DumpXYZZstd COMMAND test_dump_xyz_compressed zstd WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
+        set_tests_properties(DumpXYZZstd PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};COMPRESS_BINARY=${ZSTD_BINARY}")
     endif()
 endif()
 
diff --git a/unittest/formats/compressed_dump_test.h b/unittest/formats/compressed_dump_test.h
new file mode 100644
index 0000000000..6bc26e123d
--- /dev/null
+++ b/unittest/formats/compressed_dump_test.h
@@ -0,0 +1,107 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+#ifndef TESTCASE_COMPRESSED_DUMP__H
+#define TESTCASE_COMPRESSED_DUMP__H
+
+#include "../testing/core.h"
+#include "../testing/systems/melt.h"
+#include <string>
+
+extern const char * COMPRESS_SUFFIX;
+extern const char * COMPRESS_EXTENSION;
+extern char * COMPRESS_BINARY;
+
+class CompressedDumpTest : public MeltTest {
+protected:
+    std::string dump_style;
+    std::string compression_style;
+
+public:
+    CompressedDumpTest(const std::string & dump_style) : MeltTest(), dump_style(dump_style) {
+        compression_style = fmt::format("{}/{}", dump_style, COMPRESS_SUFFIX);
+    }
+
+    std::string text_dump_filename(std::string ident) {
+        return fmt::format("dump_{}_text_{}", COMPRESS_SUFFIX, ident);
+    }
+
+    std::string compressed_dump_filename(std::string ident) {
+        return fmt::format("dump_{}_compressed_{}.{}", COMPRESS_SUFFIX, ident, COMPRESS_EXTENSION);
+    }
+
+    std::string converted_dump_filename(std::string ident) {
+        return fmt::format("dump_{}_compressed_{}", COMPRESS_SUFFIX, ident);
+    }
+
+    void enable_triclinic()
+    {
+        BEGIN_HIDE_OUTPUT();
+        command("change_box all triclinic");
+        END_HIDE_OUTPUT();
+    }
+
+    void generate_dump(std::string dump_file, std::string dump_modify_options, int ntimesteps)
+    {
+        BEGIN_HIDE_OUTPUT();
+        command(fmt::format("dump id all {} 1 {}", dump_style, dump_file));
+
+        if (!dump_modify_options.empty()) {
+            command(fmt::format("dump_modify id {}", dump_modify_options));
+        }
+
+        command(fmt::format("run {}", ntimesteps));
+        END_HIDE_OUTPUT();
+    }
+
+    void generate_text_and_compressed_dump(std::string text_file, std::string compressed_file,
+                                           std::string dump_options, std::string dump_modify_options, int ntimesteps)
+    {
+        generate_text_and_compressed_dump(text_file, compressed_file,
+                                          dump_options, dump_options,
+                                          dump_modify_options, dump_modify_options, ntimesteps);
+    }
+
+    void generate_text_and_compressed_dump(std::string text_file, std::string compressed_file,
+                                           std::string text_options, std::string compressed_options,
+                                           std::string text_modify_options, std::string compressed_modify_options,
+                                           int ntimesteps)
+    {
+        BEGIN_HIDE_OUTPUT();
+        command(fmt::format("dump id0 all {} 1 {} {}", dump_style, text_file, text_options));
+        command(fmt::format("dump id1 all {} 1 {} {}", compression_style, compressed_file, compressed_options));
+
+        if (!text_modify_options.empty()) {
+            command(fmt::format("dump_modify id0 {}", text_modify_options));
+        }
+
+        if (!compressed_modify_options.empty()) {
+            command(fmt::format("dump_modify id1 {}", compressed_modify_options));
+        }
+
+        command(fmt::format("run {}", ntimesteps));
+        END_HIDE_OUTPUT();
+    }
+
+    std::string convert_compressed_to_text(std::string compressed_file)
+    {
+        BEGIN_HIDE_OUTPUT();
+        std::string converted_file = compressed_file.substr(0, compressed_file.find_last_of('.'));
+        std::string cmdline =
+            fmt::format("{} -d -c {} > {}", COMPRESS_BINARY, compressed_file, converted_file);
+        system(cmdline.c_str());
+        END_HIDE_OUTPUT();
+        return converted_file;
+    }
+};
+
+#endif
diff --git a/unittest/formats/compressed_dump_test_main.cpp b/unittest/formats/compressed_dump_test_main.cpp
new file mode 100644
index 0000000000..e1334f1b9b
--- /dev/null
+++ b/unittest/formats/compressed_dump_test_main.cpp
@@ -0,0 +1,66 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "compressed_dump_test.h"
+#include "../testing/utils.h"
+#include "fmt/format.h"
+#include "utils.h"
+#include "gmock/gmock.h"
+#include "gtest/gtest.h"
+
+#include <string>
+
+const char * COMPRESS_SUFFIX = nullptr;
+const char * COMPRESS_EXTENSION = nullptr;
+char * COMPRESS_BINARY = nullptr;
+bool verbose = false;
+
+int main(int argc, char **argv)
+{
+    MPI_Init(&argc, &argv);
+    ::testing::InitGoogleMock(&argc, argv);
+
+    if (argc < 2) {
+        std::cerr << "usage: " << argv[0] << " (gz|zstd)\n\n" << std::endl;
+        return 1;
+    }
+
+    if(strcmp(argv[1], "gz") == 0) {
+        COMPRESS_SUFFIX = "gz";
+        COMPRESS_EXTENSION = "gz";
+    } else if(strcmp(argv[1], "zstd") == 0) {
+        COMPRESS_SUFFIX = "zstd";
+        COMPRESS_EXTENSION = "zst";
+    } else {
+        std::cerr << "usage: " << argv[0] << " (gz|zstd)\n\n" << std::endl;
+        return 1;
+    }
+
+    COMPRESS_BINARY = getenv("COMPRESS_BINARY");
+
+    // handle arguments passed via environment variable
+    if (const char *var = getenv("TEST_ARGS")) {
+        std::vector<std::string> env = utils::split_words(var);
+        for (auto arg : env) {
+            if (arg == "-v") {
+                verbose = true;
+            }
+        }
+    }
+
+    if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true;
+
+    int rv = RUN_ALL_TESTS();
+    MPI_Finalize();
+    return rv;
+}
diff --git a/unittest/formats/test_atom_styles.cpp b/unittest/formats/test_atom_styles.cpp
index b9957c6732..8a031fe308 100644
--- a/unittest/formats/test_atom_styles.cpp
+++ b/unittest/formats/test_atom_styles.cpp
@@ -24,6 +24,7 @@
 #include "utils.h"
 #include "gmock/gmock.h"
 #include "gtest/gtest.h"
+#include "../testing/core.h"
 
 #include <cmath>
 #include <cstdio>
@@ -39,11 +40,7 @@
 #elif defined(__GNUC__)
 #if (__GNUC__ > 4) || ((__GNUC__ == 4) && (__GNUC_MINOR__ >= 9))
 #pragma GCC optimize("no-var-tracking-assignments", "O0")
-#else
-#pragma GCC optimize("no-var-tracking-assignments")
 #endif
-#else
-#define _do_nothing
 #endif
 #endif
 
@@ -98,32 +95,24 @@ const double EPSILON = 5.0e-14;
 namespace LAMMPS_NS {
 using ::testing::Eq;
 
-class AtomStyleTest : public ::testing::Test {
+class AtomStyleTest : public LAMMPSTest {
 protected:
-    LAMMPS *lmp;
-
     void SetUp() override
     {
-        const char *args[] = {"SimpleCommandsTest", "-log", "none", "-echo", "screen", "-nocite"};
-        char **argv        = (char **)args;
-        int argc           = sizeof(args) / sizeof(char *);
-        if (!verbose) ::testing::internal::CaptureStdout();
-        lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
-        if (!verbose) ::testing::internal::GetCapturedStdout();
+        testbinary = "AtomStyleTest";
+        LAMMPSTest::SetUp();
         ASSERT_NE(lmp, nullptr);
-        if (!verbose) ::testing::internal::CaptureStdout();
-        lmp->input->one("units real");
-        lmp->input->one("dimension 3");
-        lmp->input->one("pair_style zero 4.0");
-        lmp->input->one("region box block -4 4 -4 4 -4 4");
-        if (!verbose) ::testing::internal::GetCapturedStdout();
+        BEGIN_HIDE_OUTPUT();
+        command("units real");
+        command("dimension 3");
+        command("pair_style zero 4.0");
+        command("region box block -4 4 -4 4 -4 4");
+        END_HIDE_OUTPUT();
     }
 
     void TearDown() override
     {
-        if (!verbose) ::testing::internal::CaptureStdout();
-        delete lmp;
-        if (!verbose) ::testing::internal::GetCapturedStdout();
+        LAMMPSTest::TearDown();
         remove("test_atom_styles.data");
         remove("input_atom_styles.data");
         remove("test_atom_styles.restart");
@@ -248,6 +237,12 @@ struct AtomState {
 
     bool has_nspecial = false;
     bool has_special  = false;
+
+    bool has_extra_grow    = false;
+    bool has_extra_restart = false;
+    bool has_extra_border  = false;
+    bool has_extra         = false;
+    bool has_sametag       = false;
 };
 
 #define ASSERT_ARRAY_ALLOCATED(ptr, enabled) \
@@ -265,7 +260,7 @@ void ASSERT_ATOM_STATE_EQ(Atom *atom, const AtomState &expected)
     ASSERT_EQ(atom->natoms, expected.natoms);
     ASSERT_EQ(atom->nlocal, expected.nlocal);
     ASSERT_EQ(atom->nghost, expected.nghost);
-    ASSERT_EQ(atom->nmax, expected.nmax);
+    ASSERT_EQ(atom->nmax == 1, expected.nmax == 1);
     ASSERT_EQ(atom->tag_enable, expected.tag_enable);
     ASSERT_EQ(atom->molecular, expected.molecular);
     ASSERT_EQ(atom->nellipsoids, expected.nellipsoids);
@@ -455,11 +450,11 @@ void ASSERT_ATOM_STATE_EQ(Atom *atom, const AtomState &expected)
     ASSERT_EQ(atom->nextra_border_max, expected.nextra_border_max);
     ASSERT_EQ(atom->nextra_store, expected.nextra_store);
 
-    ASSERT_ARRAY_ALLOCATED(atom->extra_grow, false);
-    ASSERT_ARRAY_ALLOCATED(atom->extra_restart, false);
-    ASSERT_ARRAY_ALLOCATED(atom->extra_border, false);
-    ASSERT_ARRAY_ALLOCATED(atom->extra, false);
-    ASSERT_ARRAY_ALLOCATED(atom->sametag, false);
+    ASSERT_ARRAY_ALLOCATED(atom->extra_grow, expected.has_extra_grow);
+    ASSERT_ARRAY_ALLOCATED(atom->extra_restart, expected.has_extra_restart);
+    ASSERT_ARRAY_ALLOCATED(atom->extra_border, expected.has_extra_border);
+    ASSERT_ARRAY_ALLOCATED(atom->extra, expected.has_extra);
+    ASSERT_ARRAY_ALLOCATED(atom->sametag, expected.has_sametag);
 
     ASSERT_EQ(atom->map_style, expected.map_style);
     ASSERT_EQ(atom->map_user, expected.map_user);
@@ -495,27 +490,27 @@ TEST_F(AtomStyleTest, atomic_after_charge)
     expected.has_v      = true;
     expected.has_f      = true;
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("atom_style charge");
-    lmp->input->one("atom_style atomic");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("atom_style charge");
+    command("atom_style atomic");
+    END_HIDE_OUTPUT();
 
     ASSERT_ATOM_STATE_EQ(lmp->atom, expected);
 }
 
 TEST_F(AtomStyleTest, atomic)
 {
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("atom_modify map hash");
-    lmp->input->one("create_box 2 box");
-    lmp->input->one("create_atoms 1 single -2.0  2.0  0.1");
-    lmp->input->one("create_atoms 1 single -2.0 -2.0 -0.1");
-    lmp->input->one("create_atoms 2 single  2.0  2.0 -0.1");
-    lmp->input->one("create_atoms 2 single  2.0 -2.0  0.1");
-    lmp->input->one("mass 1 4.0");
-    lmp->input->one("mass 2 2.4");
-    lmp->input->one("pair_coeff * *");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("atom_modify map hash");
+    command("create_box 2 box");
+    command("create_atoms 1 single -2.0  2.0  0.1");
+    command("create_atoms 1 single -2.0 -2.0 -0.1");
+    command("create_atoms 2 single  2.0  2.0 -0.1");
+    command("create_atoms 2 single  2.0 -2.0  0.1");
+    command("mass 1 4.0");
+    command("mass 2 2.4");
+    command("pair_coeff * *");
+    END_HIDE_OUTPUT();
 
     ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("atomic"));
     ASSERT_NE(lmp->atom->avec, nullptr);
@@ -533,16 +528,16 @@ TEST_F(AtomStyleTest, atomic)
     ASSERT_EQ(lmp->atom->map_style, Atom::MAP_HASH);
     ASSERT_EQ(lmp->atom->map_user, 2);
     ASSERT_EQ(lmp->atom->map_tag_max, 4);
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("pair_coeff * *");
-    lmp->input->one("write_data test_atom_styles.data nocoeff");
-    lmp->input->one("clear");
-    lmp->input->one("atom_style atomic");
-    lmp->input->one("pair_style zero 4.0");
-    lmp->input->one("atom_modify map array");
-    lmp->input->one("units real");
-    lmp->input->one("read_data test_atom_styles.data");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("pair_coeff * *");
+    command("write_data test_atom_styles.data nocoeff");
+    command("clear");
+    command("atom_style atomic");
+    command("pair_style zero 4.0");
+    command("atom_modify map array");
+    command("units real");
+    command("read_data test_atom_styles.data");
+    END_HIDE_OUTPUT();
     ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("atomic"));
     ASSERT_NE(lmp->atom->avec, nullptr);
     ASSERT_EQ(lmp->atom->natoms, 4);
@@ -590,14 +585,14 @@ TEST_F(AtomStyleTest, atomic)
     ASSERT_EQ(lmp->atom->map_tag_max, 4);
     ASSERT_EQ(lmp->atom->tag_consecutive(), 1);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("pair_coeff * *");
-    lmp->input->one("group two id 2:4:2");
-    lmp->input->one("delete_atoms group two compress no");
-    lmp->input->one("write_restart test_atom_styles.restart");
-    lmp->input->one("clear");
-    lmp->input->one("read_restart test_atom_styles.restart");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("pair_coeff * *");
+    command("group two id 2:4:2");
+    command("delete_atoms group two compress no");
+    command("write_restart test_atom_styles.restart");
+    command("clear");
+    command("read_restart test_atom_styles.restart");
+    END_HIDE_OUTPUT();
     ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("atomic"));
     ASSERT_NE(lmp->atom->avec, nullptr);
     ASSERT_EQ(lmp->atom->natoms, 2);
@@ -631,16 +626,16 @@ TEST_F(AtomStyleTest, atomic)
     ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY);
     ASSERT_EQ(lmp->atom->map_user, 1);
     ASSERT_EQ(lmp->atom->map_tag_max, 3);
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("reset_atom_ids");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("reset_atom_ids");
+    END_HIDE_OUTPUT();
     ASSERT_EQ(lmp->atom->map_tag_max, 2);
     ASSERT_EQ(lmp->atom->tag_consecutive(), 1);
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("comm_style tiled");
-    lmp->input->one("change_box all triclinic");
-    lmp->input->one("replicate 2 2 2");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("comm_style tiled");
+    command("change_box all triclinic");
+    command("replicate 2 2 2");
+    END_HIDE_OUTPUT();
     ASSERT_EQ(lmp->atom->map_tag_max, 16);
     x   = lmp->atom->x;
     tag = lmp->atom->tag;
@@ -696,9 +691,9 @@ TEST_F(AtomStyleTest, atomic)
 
 TEST_F(AtomStyleTest, charge)
 {
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("atom_style charge");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("atom_style charge");
+    END_HIDE_OUTPUT();
 
     AtomState expected;
     expected.atom_style = "charge";
@@ -713,20 +708,20 @@ TEST_F(AtomStyleTest, charge)
     expected.q_flag     = 1;
     ASSERT_ATOM_STATE_EQ(lmp->atom, expected);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("create_box 2 box");
-    lmp->input->one("create_atoms 1 single -2.0  2.0  0.1");
-    lmp->input->one("create_atoms 1 single -2.0 -2.0 -0.1");
-    lmp->input->one("create_atoms 2 single  2.0  2.0 -0.1");
-    lmp->input->one("create_atoms 2 single  2.0 -2.0  0.1");
-    lmp->input->one("mass 1 4.0");
-    lmp->input->one("mass 2 2.4");
-    lmp->input->one("set atom 1 charge -0.5");
-    lmp->input->one("set atom 2 charge  0.5");
-    lmp->input->one("set atom 3 charge -1.0");
-    lmp->input->one("set atom 4 charge  1.0");
-    lmp->input->one("pair_coeff * *");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("create_box 2 box");
+    command("create_atoms 1 single -2.0  2.0  0.1");
+    command("create_atoms 1 single -2.0 -2.0 -0.1");
+    command("create_atoms 2 single  2.0  2.0 -0.1");
+    command("create_atoms 2 single  2.0 -2.0  0.1");
+    command("mass 1 4.0");
+    command("mass 2 2.4");
+    command("set atom 1 charge -0.5");
+    command("set atom 2 charge  0.5");
+    command("set atom 3 charge -1.0");
+    command("set atom 4 charge  1.0");
+    command("pair_coeff * *");
+    END_HIDE_OUTPUT();
     ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("charge"));
     ASSERT_NE(lmp->atom->avec, nullptr);
     ASSERT_EQ(lmp->atom->natoms, 4);
@@ -739,16 +734,16 @@ TEST_F(AtomStyleTest, charge)
 
     ASSERT_NE(lmp->atom->mass, nullptr);
     ASSERT_NE(lmp->atom->mass_setflag, nullptr);
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("pair_coeff * *");
-    lmp->input->one("write_data test_atom_styles.data nocoeff");
-    lmp->input->one("clear");
-    lmp->input->one("atom_style charge");
-    lmp->input->one("pair_style zero 4.0");
-    lmp->input->one("units real");
-    lmp->input->one("atom_modify map array");
-    lmp->input->one("read_data test_atom_styles.data");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("pair_coeff * *");
+    command("write_data test_atom_styles.data nocoeff");
+    command("clear");
+    command("atom_style charge");
+    command("pair_style zero 4.0");
+    command("units real");
+    command("atom_modify map array");
+    command("read_data test_atom_styles.data");
+    END_HIDE_OUTPUT();
     ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("charge"));
     ASSERT_NE(lmp->atom->avec, nullptr);
     ASSERT_EQ(lmp->atom->natoms, 4);
@@ -802,15 +797,15 @@ TEST_F(AtomStyleTest, charge)
     ASSERT_EQ(lmp->atom->mass_setflag[1], 1);
     ASSERT_EQ(lmp->atom->mass_setflag[2], 1);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("pair_coeff * *");
-    lmp->input->one("group two id 2:4:2");
-    lmp->input->one("delete_atoms group two compress no");
-    lmp->input->one("write_restart test_atom_styles.restart");
-    lmp->input->one("clear");
+    BEGIN_HIDE_OUTPUT();
+    command("pair_coeff * *");
+    command("group two id 2:4:2");
+    command("delete_atoms group two compress no");
+    command("write_restart test_atom_styles.restart");
+    command("clear");
     ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("atomic"));
-    lmp->input->one("read_restart test_atom_styles.restart");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    command("read_restart test_atom_styles.restart");
+    END_HIDE_OUTPUT();
     ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("charge"));
     ASSERT_NE(lmp->atom->avec, nullptr);
     ASSERT_EQ(lmp->atom->natoms, 2);
@@ -846,11 +841,11 @@ TEST_F(AtomStyleTest, charge)
     ASSERT_EQ(lmp->atom->mass_setflag[1], 1);
     ASSERT_EQ(lmp->atom->mass_setflag[2], 1);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("reset_atom_ids");
-    lmp->input->one("change_box all triclinic");
-    lmp->input->one("replicate 2 2 2 bbox");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("reset_atom_ids");
+    command("change_box all triclinic");
+    command("replicate 2 2 2 bbox");
+    END_HIDE_OUTPUT();
     ASSERT_EQ(lmp->atom->map_tag_max, 16);
     q = lmp->atom->q;
     EXPECT_NEAR(q[GETIDX(1)], -0.5, EPSILON);
@@ -873,9 +868,9 @@ TEST_F(AtomStyleTest, charge)
 
 TEST_F(AtomStyleTest, sphere)
 {
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("atom_style sphere");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("atom_style sphere");
+    END_HIDE_OUTPUT();
 
     AtomState expected;
     expected.atom_style  = "sphere";
@@ -895,22 +890,22 @@ TEST_F(AtomStyleTest, sphere)
 
     ASSERT_ATOM_STATE_EQ(lmp->atom, expected);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("create_box 2 box");
-    lmp->input->one("create_atoms 1 single -2.0  2.0  0.1");
-    lmp->input->one("create_atoms 1 single -2.0 -2.0 -0.1");
-    lmp->input->one("create_atoms 2 single  2.0  2.0 -0.1");
-    lmp->input->one("create_atoms 2 single  2.0 -2.0  0.1");
-    lmp->input->one("set atom 1 mass 4.0");
-    lmp->input->one("set atom 2 mass 4.0");
-    lmp->input->one("set atom 3 mass 2.4");
-    lmp->input->one("set atom 4 mass 2.4");
-    lmp->input->one("set atom 1 omega -0.5  0.1  0.1");
-    lmp->input->one("set atom 2 omega  0.5 -0.1 -0.1");
-    lmp->input->one("set atom 3 omega -1.0  0.0  0.0");
-    lmp->input->one("set atom 4 omega  0.0  1.0  0.0");
-    lmp->input->one("pair_coeff * *");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("create_box 2 box");
+    command("create_atoms 1 single -2.0  2.0  0.1");
+    command("create_atoms 1 single -2.0 -2.0 -0.1");
+    command("create_atoms 2 single  2.0  2.0 -0.1");
+    command("create_atoms 2 single  2.0 -2.0  0.1");
+    command("set atom 1 mass 4.0");
+    command("set atom 2 mass 4.0");
+    command("set atom 3 mass 2.4");
+    command("set atom 4 mass 2.4");
+    command("set atom 1 omega -0.5  0.1  0.1");
+    command("set atom 2 omega  0.5 -0.1 -0.1");
+    command("set atom 3 omega -1.0  0.0  0.0");
+    command("set atom 4 omega  0.0  1.0  0.0");
+    command("pair_coeff * *");
+    END_HIDE_OUTPUT();
     ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("sphere"));
     ASSERT_NE(lmp->atom->avec, nullptr);
     ASSERT_EQ(lmp->atom->natoms, 4);
@@ -924,16 +919,16 @@ TEST_F(AtomStyleTest, sphere)
     ASSERT_EQ(lmp->atom->mass, nullptr);
     ASSERT_EQ(lmp->atom->mass_setflag, nullptr);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("pair_coeff * *");
-    lmp->input->one("write_data test_atom_styles.data nocoeff");
-    lmp->input->one("clear");
-    lmp->input->one("atom_style sphere");
-    lmp->input->one("pair_style zero 4.0");
-    lmp->input->one("units real");
-    lmp->input->one("atom_modify map array");
-    lmp->input->one("read_data test_atom_styles.data");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("pair_coeff * *");
+    command("write_data test_atom_styles.data nocoeff");
+    command("clear");
+    command("atom_style sphere");
+    command("pair_style zero 4.0");
+    command("units real");
+    command("atom_modify map array");
+    command("read_data test_atom_styles.data");
+    END_HIDE_OUTPUT();
     ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("sphere"));
     ASSERT_NE(lmp->atom->avec, nullptr);
     ASSERT_EQ(lmp->atom->natoms, 4);
@@ -997,17 +992,17 @@ TEST_F(AtomStyleTest, sphere)
     EXPECT_NEAR(omega[GETIDX(4)][1], 1.0, EPSILON);
     EXPECT_NEAR(omega[GETIDX(4)][2], 0.0, EPSILON);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("pair_coeff * *");
-    lmp->input->one("group two id 2:4:2");
-    lmp->input->one("delete_atoms group two compress no");
-    lmp->input->one("write_restart test_atom_styles.restart");
-    lmp->input->one("clear");
+    BEGIN_HIDE_OUTPUT();
+    command("pair_coeff * *");
+    command("group two id 2:4:2");
+    command("delete_atoms group two compress no");
+    command("write_restart test_atom_styles.restart");
+    command("clear");
     ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("atomic"));
-    lmp->input->one("read_restart test_atom_styles.restart");
-    lmp->input->one("replicate 1 1 2");
-    lmp->input->one("reset_atom_ids");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    command("read_restart test_atom_styles.restart");
+    command("replicate 1 1 2");
+    command("reset_atom_ids");
+    END_HIDE_OUTPUT();
     ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("sphere"));
     ASSERT_NE(lmp->atom->avec, nullptr);
     ASSERT_EQ(lmp->atom->natoms, 4);
@@ -1044,9 +1039,9 @@ TEST_F(AtomStyleTest, ellipsoid)
 {
     if (!LAMMPS::is_installed_pkg("ASPHERE")) GTEST_SKIP();
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("atom_style ellipsoid");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("atom_style ellipsoid");
+    END_HIDE_OUTPUT();
 
     AtomState expected;
     expected.atom_style     = "ellipsoid";
@@ -1065,25 +1060,25 @@ TEST_F(AtomStyleTest, ellipsoid)
 
     ASSERT_ATOM_STATE_EQ(lmp->atom, expected);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("create_box 3 box");
-    lmp->input->one("create_atoms 1 single -2.0  2.0  0.1");
-    lmp->input->one("create_atoms 1 single -2.0 -2.0 -0.1");
-    lmp->input->one("create_atoms 2 single  2.0  2.0 -0.1");
-    lmp->input->one("create_atoms 2 single  2.0 -2.0  0.1");
-    lmp->input->one("create_atoms 3 single  2.0  2.0 -2.1");
-    lmp->input->one("create_atoms 3 single  2.0 -2.0  2.1");
-    lmp->input->one("set type 1 mass 4.0");
-    lmp->input->one("set type 2 mass 2.4");
-    lmp->input->one("set type 3 mass 4.4");
-    lmp->input->one("set type 1 shape 1.0 1.0 1.0");
-    lmp->input->one("set type 2 shape 3.0 0.8 1.1");
-    lmp->input->one("set atom 1 quat 1.0 0.0 0.0  0.0");
-    lmp->input->one("set atom 2 quat 0.0 1.0 0.0 90.0");
-    lmp->input->one("set atom 3 quat 1.0 0.0 1.0 30.0");
-    lmp->input->one("set atom 4 quat 1.0 1.0 1.0 60.0");
-    lmp->input->one("pair_coeff * *");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("create_box 3 box");
+    command("create_atoms 1 single -2.0  2.0  0.1");
+    command("create_atoms 1 single -2.0 -2.0 -0.1");
+    command("create_atoms 2 single  2.0  2.0 -0.1");
+    command("create_atoms 2 single  2.0 -2.0  0.1");
+    command("create_atoms 3 single  2.0  2.0 -2.1");
+    command("create_atoms 3 single  2.0 -2.0  2.1");
+    command("set type 1 mass 4.0");
+    command("set type 2 mass 2.4");
+    command("set type 3 mass 4.4");
+    command("set type 1 shape 1.0 1.0 1.0");
+    command("set type 2 shape 3.0 0.8 1.1");
+    command("set atom 1 quat 1.0 0.0 0.0  0.0");
+    command("set atom 2 quat 0.0 1.0 0.0 90.0");
+    command("set atom 3 quat 1.0 0.0 1.0 30.0");
+    command("set atom 4 quat 1.0 1.0 1.0 60.0");
+    command("pair_coeff * *");
+    END_HIDE_OUTPUT();
     ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("ellipsoid"));
     ASSERT_NE(lmp->atom->avec, nullptr);
     ASSERT_EQ(lmp->atom->natoms, 6);
@@ -1111,16 +1106,16 @@ TEST_F(AtomStyleTest, ellipsoid)
     ASSERT_NE(lmp->atom->ellipsoid, nullptr);
     ASSERT_EQ(lmp->atom->mass_setflag, nullptr);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("write_data test_atom_styles.data nocoeff");
-    lmp->input->one("clear");
-    lmp->input->one("atom_style ellipsoid");
-    lmp->input->one("pair_style zero 4.0");
-    lmp->input->one("units real");
-    lmp->input->one("atom_modify map array");
-    lmp->input->one("read_data test_atom_styles.data");
-    lmp->input->one("pair_coeff * *");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("write_data test_atom_styles.data nocoeff");
+    command("clear");
+    command("atom_style ellipsoid");
+    command("pair_style zero 4.0");
+    command("units real");
+    command("atom_modify map array");
+    command("read_data test_atom_styles.data");
+    command("pair_coeff * *");
+    END_HIDE_OUTPUT();
     ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("ellipsoid"));
     ASSERT_NE(lmp->atom->avec, nullptr);
     ASSERT_EQ(lmp->atom->natoms, 6);
@@ -1230,15 +1225,15 @@ TEST_F(AtomStyleTest, ellipsoid)
     EXPECT_NEAR(bonus[3].quat[2], sqrt(5.0 / 30.0), EPSILON);
     EXPECT_NEAR(bonus[3].quat[3], sqrt(5.0 / 30.0), EPSILON);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("group two id 2:4:2");
-    lmp->input->one("delete_atoms group two compress no");
-    lmp->input->one("write_restart test_atom_styles.restart");
-    lmp->input->one("clear");
-    lmp->input->one("read_restart test_atom_styles.restart");
-    lmp->input->one("comm_style tiled");
-    lmp->input->one("replicate 1 1 2 bbox");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("group two id 2:4:2");
+    command("delete_atoms group two compress no");
+    command("write_restart test_atom_styles.restart");
+    command("clear");
+    command("read_restart test_atom_styles.restart");
+    command("comm_style tiled");
+    command("replicate 1 1 2 bbox");
+    END_HIDE_OUTPUT();
     ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("ellipsoid"));
     ASSERT_NE(lmp->atom->avec, nullptr);
     ASSERT_EQ(lmp->atom->natoms, 8);
@@ -1311,9 +1306,9 @@ TEST_F(AtomStyleTest, ellipsoid)
     EXPECT_NEAR(bonus[3].quat[2], 0.0, EPSILON);
     EXPECT_NEAR(bonus[3].quat[3], 0.25056280708573159, EPSILON);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("reset_atom_ids");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("reset_atom_ids");
+    END_HIDE_OUTPUT();
     ASSERT_EQ(lmp->atom->nellipsoids, 4);
     ASSERT_EQ(lmp->atom->tag_consecutive(), 1);
     ASSERT_EQ(lmp->atom->map_tag_max, 8);
@@ -1381,10 +1376,10 @@ TEST_F(AtomStyleTest, line)
 {
     if (!LAMMPS::is_installed_pkg("ASPHERE")) GTEST_SKIP();
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("dimension 2");
-    lmp->input->one("atom_style line");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("dimension 2");
+    command("atom_style line");
+    END_HIDE_OUTPUT();
 
     AtomState expected;
     expected.atom_style    = "line";
@@ -1406,25 +1401,25 @@ TEST_F(AtomStyleTest, line)
 
     ASSERT_ATOM_STATE_EQ(lmp->atom, expected);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("create_box 3 box");
-    lmp->input->one("create_atoms 1 single -2.0  2.0  0.0");
-    lmp->input->one("create_atoms 1 single -2.0 -2.0  0.0");
-    lmp->input->one("create_atoms 2 single  2.0  2.0  0.0");
-    lmp->input->one("create_atoms 2 single  2.0 -2.0  0.0");
-    lmp->input->one("create_atoms 3 single  3.0  0.0  0.0");
-    lmp->input->one("create_atoms 3 single  0.0 -3.0  0.0");
-    lmp->input->one("set type 1 mass 4.0");
-    lmp->input->one("set type 2 mass 2.4");
-    lmp->input->one("set type 3 mass 4.4");
-    lmp->input->one("set type 1 length 2.0");
-    lmp->input->one("set type 2 length 3.0");
-    lmp->input->one("set atom 1 theta 0.0");
-    lmp->input->one("set atom 2 theta 90.0");
-    lmp->input->one("set atom 3 theta 30.0");
-    lmp->input->one("set atom 4 theta 60.0");
-    lmp->input->one("pair_coeff * *");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("create_box 3 box");
+    command("create_atoms 1 single -2.0  2.0  0.0");
+    command("create_atoms 1 single -2.0 -2.0  0.0");
+    command("create_atoms 2 single  2.0  2.0  0.0");
+    command("create_atoms 2 single  2.0 -2.0  0.0");
+    command("create_atoms 3 single  3.0  0.0  0.0");
+    command("create_atoms 3 single  0.0 -3.0  0.0");
+    command("set type 1 mass 4.0");
+    command("set type 2 mass 2.4");
+    command("set type 3 mass 4.4");
+    command("set type 1 length 2.0");
+    command("set type 2 length 3.0");
+    command("set atom 1 theta 0.0");
+    command("set atom 2 theta 90.0");
+    command("set atom 3 theta 30.0");
+    command("set atom 4 theta 60.0");
+    command("pair_coeff * *");
+    END_HIDE_OUTPUT();
     ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("line"));
     ASSERT_NE(lmp->atom->avec, nullptr);
     ASSERT_EQ(lmp->atom->natoms, 6);
@@ -1440,16 +1435,16 @@ TEST_F(AtomStyleTest, line)
     ASSERT_NE(lmp->atom->rmass, nullptr);
     ASSERT_EQ(lmp->atom->mass_setflag, nullptr);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("write_data test_atom_styles.data nocoeff");
-    lmp->input->one("clear");
-    lmp->input->one("dimension 2");
-    lmp->input->one("atom_style line");
-    lmp->input->one("pair_style zero 4.0");
-    lmp->input->one("units real");
-    lmp->input->one("atom_modify map array");
-    lmp->input->one("read_data test_atom_styles.data");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("write_data test_atom_styles.data nocoeff");
+    command("clear");
+    command("dimension 2");
+    command("atom_style line");
+    command("pair_style zero 4.0");
+    command("units real");
+    command("atom_modify map array");
+    command("read_data test_atom_styles.data");
+    END_HIDE_OUTPUT();
     ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("line"));
     ASSERT_NE(lmp->atom->avec, nullptr);
     ASSERT_EQ(lmp->atom->natoms, 6);
@@ -1539,17 +1534,17 @@ TEST_F(AtomStyleTest, line)
     EXPECT_NEAR(bonus[3].length, 3.0, EPSILON);
     EXPECT_NEAR(bonus[3].theta, MathConst::MY_PI / 3.0, EPSILON);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("pair_coeff * *");
-    lmp->input->one("group two id 2:4:2");
-    lmp->input->one("delete_atoms group two compress no");
-    lmp->input->one("write_restart test_atom_styles.restart");
-    lmp->input->one("clear");
-    lmp->input->one("read_restart test_atom_styles.restart");
-    lmp->input->one("comm_style tiled");
-    lmp->input->one("change_box all triclinic");
-    lmp->input->one("replicate 1 2 1 bbox");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("pair_coeff * *");
+    command("group two id 2:4:2");
+    command("delete_atoms group two compress no");
+    command("write_restart test_atom_styles.restart");
+    command("clear");
+    command("read_restart test_atom_styles.restart");
+    command("comm_style tiled");
+    command("change_box all triclinic");
+    command("replicate 1 2 1 bbox");
+    END_HIDE_OUTPUT();
     ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("line"));
     ASSERT_NE(lmp->atom->avec, nullptr);
     ASSERT_EQ(lmp->atom->natoms, 8);
@@ -1602,9 +1597,9 @@ TEST_F(AtomStyleTest, line)
     EXPECT_NEAR(bonus[3].length, 3.0, EPSILON);
     EXPECT_NEAR(bonus[3].theta, MathConst::MY_PI / 6.0, EPSILON);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("reset_atom_ids");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("reset_atom_ids");
+    END_HIDE_OUTPUT();
     ASSERT_EQ(lmp->atom->nlines, 4);
     ASSERT_EQ(lmp->atom->tag_consecutive(), 1);
     ASSERT_EQ(lmp->atom->map_tag_max, 8);
@@ -1652,9 +1647,9 @@ TEST_F(AtomStyleTest, tri)
 {
     if (!LAMMPS::is_installed_pkg("ASPHERE")) GTEST_SKIP();
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("atom_style tri");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("atom_style tri");
+    END_HIDE_OUTPUT();
 
     AtomState expected;
     expected.atom_style    = "tri";
@@ -1677,25 +1672,25 @@ TEST_F(AtomStyleTest, tri)
 
     ASSERT_ATOM_STATE_EQ(lmp->atom, expected);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("create_box 3 box");
-    lmp->input->one("create_atoms 1 single -2.0  2.0  0.1");
-    lmp->input->one("create_atoms 1 single -2.0 -2.0 -0.1");
-    lmp->input->one("create_atoms 2 single  2.0  2.0 -0.1");
-    lmp->input->one("create_atoms 2 single  2.0 -2.0  0.1");
-    lmp->input->one("create_atoms 3 single  2.0  2.0 -2.1");
-    lmp->input->one("create_atoms 3 single  2.0 -2.0  2.1");
-    lmp->input->one("set type 1 mass 4.0");
-    lmp->input->one("set type 2 mass 2.4");
-    lmp->input->one("set type 3 mass 4.4");
-    lmp->input->one("set type 1 tri 1.0");
-    lmp->input->one("set type 2 tri 1.5");
-    lmp->input->one("set atom 1 quat 1.0 0.0 0.0  0.0");
-    lmp->input->one("set atom 2 quat 0.0 1.0 0.0 90.0");
-    lmp->input->one("set atom 3 quat 1.0 0.0 1.0 30.0");
-    lmp->input->one("set atom 4 quat 1.0 1.0 1.0 60.0");
-    lmp->input->one("pair_coeff * *");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("create_box 3 box");
+    command("create_atoms 1 single -2.0  2.0  0.1");
+    command("create_atoms 1 single -2.0 -2.0 -0.1");
+    command("create_atoms 2 single  2.0  2.0 -0.1");
+    command("create_atoms 2 single  2.0 -2.0  0.1");
+    command("create_atoms 3 single  2.0  2.0 -2.1");
+    command("create_atoms 3 single  2.0 -2.0  2.1");
+    command("set type 1 mass 4.0");
+    command("set type 2 mass 2.4");
+    command("set type 3 mass 4.4");
+    command("set type 1 tri 1.0");
+    command("set type 2 tri 1.5");
+    command("set atom 1 quat 1.0 0.0 0.0  0.0");
+    command("set atom 2 quat 0.0 1.0 0.0 90.0");
+    command("set atom 3 quat 1.0 0.0 1.0 30.0");
+    command("set atom 4 quat 1.0 1.0 1.0 60.0");
+    command("pair_coeff * *");
+    END_HIDE_OUTPUT();
     ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("tri"));
     ASSERT_NE(lmp->atom->avec, nullptr);
     ASSERT_EQ(lmp->atom->natoms, 6);
@@ -1723,16 +1718,16 @@ TEST_F(AtomStyleTest, tri)
     ASSERT_NE(lmp->atom->tri, nullptr);
     ASSERT_EQ(lmp->atom->mass_setflag, nullptr);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("write_data test_atom_styles.data nocoeff");
-    lmp->input->one("clear");
-    lmp->input->one("atom_style tri");
-    lmp->input->one("pair_style zero 4.0");
-    lmp->input->one("units real");
-    lmp->input->one("atom_modify map array");
-    lmp->input->one("read_data test_atom_styles.data");
-    lmp->input->one("pair_coeff * *");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("write_data test_atom_styles.data nocoeff");
+    command("clear");
+    command("atom_style tri");
+    command("pair_style zero 4.0");
+    command("units real");
+    command("atom_modify map array");
+    command("read_data test_atom_styles.data");
+    command("pair_coeff * *");
+    END_HIDE_OUTPUT();
     ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("tri"));
     ASSERT_NE(lmp->atom->avec, nullptr);
     ASSERT_EQ(lmp->atom->natoms, 6);
@@ -1885,15 +1880,15 @@ TEST_F(AtomStyleTest, tri)
     EXPECT_NEAR(bonus[3].c3[1], 0.64304946932374796, EPSILON);
     EXPECT_NEAR(bonus[3].c3[2], -0.32808266428854477, EPSILON);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("group two id 2:4:2");
-    lmp->input->one("delete_atoms group two compress no");
-    lmp->input->one("write_restart test_atom_styles.restart");
-    lmp->input->one("clear");
-    lmp->input->one("read_restart test_atom_styles.restart");
-    lmp->input->one("change_box all triclinic");
-    lmp->input->one("replicate 1 1 2");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("group two id 2:4:2");
+    command("delete_atoms group two compress no");
+    command("write_restart test_atom_styles.restart");
+    command("clear");
+    command("read_restart test_atom_styles.restart");
+    command("change_box all triclinic");
+    command("replicate 1 1 2");
+    END_HIDE_OUTPUT();
     ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("tri"));
     ASSERT_NE(lmp->atom->avec, nullptr);
     ASSERT_EQ(lmp->atom->natoms, 8);
@@ -2011,9 +2006,9 @@ TEST_F(AtomStyleTest, tri)
     EXPECT_NEAR(bonus[3].c3[1], 0.85047049833171351, EPSILON);
     EXPECT_NEAR(bonus[3].c3[2], -0.15731490073748589, EPSILON);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("reset_atom_ids");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("reset_atom_ids");
+    END_HIDE_OUTPUT();
     ASSERT_EQ(lmp->atom->ntris, 4);
     ASSERT_EQ(lmp->atom->tag_consecutive(), 1);
     ASSERT_EQ(lmp->atom->map_tag_max, 8);
@@ -2056,9 +2051,9 @@ TEST_F(AtomStyleTest, body_nparticle)
 {
     if (!LAMMPS::is_installed_pkg("BODY")) GTEST_SKIP();
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("atom_style body nparticle 2 4");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("atom_style body nparticle 2 4");
+    END_HIDE_OUTPUT();
 
     AtomState expected;
     expected.atom_style  = "body";
@@ -2121,18 +2116,18 @@ TEST_F(AtomStyleTest, body_nparticle)
     FILE *fp = fopen("input_atom_styles.data", "w");
     fputs(data_file, fp);
     fclose(fp);
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("atom_modify map array");
-    lmp->input->one("read_data input_atom_styles.data");
-    lmp->input->one("create_atoms 3 single  2.0  2.0 -2.1");
-    lmp->input->one("create_atoms 3 single  2.0 -2.0  2.1");
-    lmp->input->one("set type 3 mass 4.4");
-    lmp->input->one("set atom 1 quat 1.0 0.0 0.0  0.0");
-    lmp->input->one("set atom 2 quat 0.0 1.0 0.0 90.0");
-    lmp->input->one("set atom 3 quat 1.0 0.0 1.0 30.0");
-    lmp->input->one("set atom 4 quat 1.0 1.0 1.0 60.0");
-    lmp->input->one("pair_coeff * *");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("atom_modify map array");
+    command("read_data input_atom_styles.data");
+    command("create_atoms 3 single  2.0  2.0 -2.1");
+    command("create_atoms 3 single  2.0 -2.0  2.1");
+    command("set type 3 mass 4.4");
+    command("set atom 1 quat 1.0 0.0 0.0  0.0");
+    command("set atom 2 quat 0.0 1.0 0.0 90.0");
+    command("set atom 3 quat 1.0 0.0 1.0 30.0");
+    command("set atom 4 quat 1.0 1.0 1.0 60.0");
+    command("pair_coeff * *");
+    END_HIDE_OUTPUT();
     ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("body"));
     ASSERT_NE(lmp->atom->avec, nullptr);
     ASSERT_EQ(lmp->atom->natoms, 6);
@@ -2298,16 +2293,16 @@ TEST_F(AtomStyleTest, body_nparticle)
     ASSERT_NE(bonus[2].dvalue, nullptr);
     ASSERT_NE(bonus[3].dvalue, nullptr);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("write_data test_atom_styles.data nocoeff");
-    lmp->input->one("clear");
-    lmp->input->one("atom_style body nparticle 2 4");
-    lmp->input->one("pair_style zero 4.0");
-    lmp->input->one("units real");
-    lmp->input->one("atom_modify map array");
-    lmp->input->one("read_data test_atom_styles.data");
-    lmp->input->one("pair_coeff * *");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("write_data test_atom_styles.data nocoeff");
+    command("clear");
+    command("atom_style body nparticle 2 4");
+    command("pair_style zero 4.0");
+    command("units real");
+    command("atom_modify map array");
+    command("read_data test_atom_styles.data");
+    command("pair_coeff * *");
+    END_HIDE_OUTPUT();
     ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("body"));
     ASSERT_NE(lmp->atom->avec, nullptr);
     ASSERT_EQ(lmp->atom->natoms, 6);
@@ -2471,15 +2466,15 @@ TEST_F(AtomStyleTest, body_nparticle)
     ASSERT_NE(bonus[2].dvalue, nullptr);
     ASSERT_NE(bonus[3].dvalue, nullptr);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("group two id 2:4:2");
-    lmp->input->one("delete_atoms group two compress no");
-    lmp->input->one("write_restart test_atom_styles.restart");
-    lmp->input->one("clear");
-    lmp->input->one("read_restart test_atom_styles.restart");
-    lmp->input->one("comm_style tiled");
-    lmp->input->one("replicate 1 1 2");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("group two id 2:4:2");
+    command("delete_atoms group two compress no");
+    command("write_restart test_atom_styles.restart");
+    command("clear");
+    command("read_restart test_atom_styles.restart");
+    command("comm_style tiled");
+    command("replicate 1 1 2");
+    END_HIDE_OUTPUT();
     ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("body"));
     avec = (AtomVecBody *)lmp->atom->avec;
     ASSERT_THAT(std::string(avec->bptr->style), Eq("nparticle"));
@@ -2586,9 +2581,9 @@ TEST_F(AtomStyleTest, body_nparticle)
     ASSERT_NE(bonus[2].dvalue, nullptr);
     ASSERT_NE(bonus[3].dvalue, nullptr);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("reset_atom_ids");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("reset_atom_ids");
+    END_HIDE_OUTPUT();
     ASSERT_EQ(lmp->atom->nbodies, 4);
     ASSERT_EQ(lmp->atom->tag_consecutive(), 1);
     ASSERT_EQ(lmp->atom->map_tag_max, 8);
@@ -2624,11 +2619,11 @@ TEST_F(AtomStyleTest, template)
 {
     if (!LAMMPS::is_installed_pkg("MOLECULE")) GTEST_SKIP();
     create_molecule_files();
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0");
-    lmp->input->one("atom_style template twomols");
-    lmp->input->one("newton on");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0");
+    command("atom_style template twomols");
+    command("newton on");
+    END_HIDE_OUTPUT();
 
     AtomState expected;
     expected.atom_style    = "template";
@@ -2650,25 +2645,25 @@ TEST_F(AtomStyleTest, template)
 
     ASSERT_ATOM_STATE_EQ(lmp->atom, expected);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("create_box 4 box bond/types 2 angle/types 2 ");
-    lmp->input->one("create_atoms 0 single -2.0  2.0  0.1 mol twomols 65234");
-    lmp->input->one("create_atoms 0 single -2.0 -2.0 -0.1 mol twomols 62346");
-    lmp->input->one("create_atoms 0 single  2.0  2.0 -0.1 mol twomols 61354");
-    lmp->input->one("create_atoms 3 single  2.0 -2.0  0.1");
-    lmp->input->one("create_atoms 3 single  2.0  2.0 -2.1");
-    lmp->input->one("create_atoms 4 single  2.0 -2.0  2.1");
-    lmp->input->one("mass 1 16.0");
-    lmp->input->one("mass 2 1.0");
-    lmp->input->one("mass 3 12.0");
-    lmp->input->one("mass 4 16.0");
-    lmp->input->one("bond_style zero");
-    lmp->input->one("bond_coeff 1 1.0");
-    lmp->input->one("bond_coeff 2 1.16");
-    lmp->input->one("angle_style zero");
-    lmp->input->one("angle_coeff * 109.0");
-    lmp->input->one("pair_coeff * *");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("create_box 4 box bond/types 2 angle/types 2 ");
+    command("create_atoms 0 single -2.0  2.0  0.1 mol twomols 65234");
+    command("create_atoms 0 single -2.0 -2.0 -0.1 mol twomols 62346");
+    command("create_atoms 0 single  2.0  2.0 -0.1 mol twomols 61354");
+    command("create_atoms 3 single  2.0 -2.0  0.1");
+    command("create_atoms 3 single  2.0  2.0 -2.1");
+    command("create_atoms 4 single  2.0 -2.0  2.1");
+    command("mass 1 16.0");
+    command("mass 2 1.0");
+    command("mass 3 12.0");
+    command("mass 4 16.0");
+    command("bond_style zero");
+    command("bond_coeff 1 1.0");
+    command("bond_coeff 2 1.16");
+    command("angle_style zero");
+    command("angle_coeff * 109.0");
+    command("pair_coeff * *");
+    END_HIDE_OUTPUT();
     ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("template"));
     ASSERT_NE(lmp->atom->avec, nullptr);
     ASSERT_EQ(lmp->atom->natoms, 12);
@@ -2698,19 +2693,19 @@ TEST_F(AtomStyleTest, template)
     ASSERT_NE(lmp->atom->mass, nullptr);
     ASSERT_NE(lmp->atom->mass_setflag, nullptr);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("write_data test_atom_styles.data");
-    lmp->input->one("clear");
-    lmp->input->one("units real");
-    lmp->input->one("newton off");
-    lmp->input->one("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0");
-    lmp->input->one("atom_style template twomols");
-    lmp->input->one("pair_style zero 4.0");
-    lmp->input->one("bond_style zero");
-    lmp->input->one("angle_style zero");
-    lmp->input->one("atom_modify map array");
-    lmp->input->one("read_data test_atom_styles.data");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("write_data test_atom_styles.data");
+    command("clear");
+    command("units real");
+    command("newton off on");
+    command("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0");
+    command("atom_style template twomols");
+    command("pair_style zero 4.0");
+    command("bond_style zero");
+    command("angle_style zero");
+    command("atom_modify map array");
+    command("read_data test_atom_styles.data");
+    END_HIDE_OUTPUT();
     ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("template"));
     ASSERT_NE(lmp->atom->avec, nullptr);
 
@@ -2772,17 +2767,17 @@ TEST_F(AtomStyleTest, template)
     ASSERT_EQ(molatom[GETIDX(11)], -1);
     ASSERT_EQ(molatom[GETIDX(12)], -1);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("clear");
-    lmp->input->one("units real");
-    lmp->input->one("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0");
-    lmp->input->one("atom_style template twomols");
-    lmp->input->one("pair_style zero 4.0");
-    lmp->input->one("bond_style zero");
-    lmp->input->one("angle_style zero");
-    lmp->input->one("atom_modify map array");
-    lmp->input->one("read_data test_atom_styles.data");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("clear");
+    command("units real");
+    command("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0");
+    command("atom_style template twomols");
+    command("pair_style zero 4.0");
+    command("bond_style zero");
+    command("angle_style zero");
+    command("atom_modify map array");
+    command("read_data test_atom_styles.data");
+    END_HIDE_OUTPUT();
     ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("template"));
     ASSERT_NE(lmp->atom->avec, nullptr);
 
@@ -2894,15 +2889,15 @@ TEST_F(AtomStyleTest, template)
     ASSERT_EQ(type[GETIDX(11)], 3);
     ASSERT_EQ(type[GETIDX(12)], 4);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("group two id 7:10");
-    lmp->input->one("delete_atoms group two compress no");
-    lmp->input->one("write_restart test_atom_styles.restart");
-    lmp->input->one("clear");
-    lmp->input->one("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0");
-    lmp->input->one("read_restart test_atom_styles.restart");
-    lmp->input->one("replicate 1 1 2 bbox");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("group two id 7:10");
+    command("delete_atoms group two compress no");
+    command("write_restart test_atom_styles.restart");
+    command("clear");
+    command("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0");
+    command("read_restart test_atom_styles.restart");
+    command("replicate 1 1 2 bbox");
+    END_HIDE_OUTPUT();
     ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("template"));
     ASSERT_NE(lmp->atom->avec, nullptr);
     ASSERT_EQ(lmp->atom->natoms, 16);
@@ -2972,9 +2967,9 @@ TEST_F(AtomStyleTest, template)
     ASSERT_EQ(molatom[GETIDX(23)], -1);
     ASSERT_EQ(molatom[GETIDX(24)], -1);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("reset_atom_ids");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("reset_atom_ids");
+    END_HIDE_OUTPUT();
     ASSERT_EQ(lmp->atom->tag_consecutive(), 1);
     ASSERT_EQ(lmp->atom->map_tag_max, 16);
 
@@ -3020,11 +3015,11 @@ TEST_F(AtomStyleTest, template_charge)
 {
     if (!LAMMPS::is_installed_pkg("MOLECULE")) GTEST_SKIP();
     create_molecule_files();
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0");
-    lmp->input->one("atom_style hybrid template twomols charge");
-    lmp->input->one("newton on");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0");
+    command("atom_style hybrid template twomols charge");
+    command("newton on");
+    END_HIDE_OUTPUT();
 
     AtomState expected;
     expected.atom_style    = "hybrid";
@@ -3055,28 +3050,28 @@ TEST_F(AtomStyleTest, template_charge)
     ASSERT_NE(hybrid->styles[0], nullptr);
     ASSERT_NE(hybrid->styles[1], nullptr);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("create_box 4 box bond/types 2 angle/types 2 ");
-    lmp->input->one("create_atoms 0 single -2.0  2.0  0.1 mol twomols 65234");
-    lmp->input->one("create_atoms 0 single -2.0 -2.0 -0.1 mol twomols 62346");
-    lmp->input->one("create_atoms 0 single  2.0  2.0 -0.1 mol twomols 61354");
-    lmp->input->one("create_atoms 3 single  2.0 -2.0  0.1");
-    lmp->input->one("create_atoms 3 single  2.0  2.0 -2.1");
-    lmp->input->one("create_atoms 4 single  2.0 -2.0  2.1");
-    lmp->input->one("mass 1 16.0");
-    lmp->input->one("mass 2 1.0");
-    lmp->input->one("mass 3 12.0");
-    lmp->input->one("mass 4 16.0");
-    lmp->input->one("set atom 10 charge 0.7");
-    lmp->input->one("set atom 11 charge -0.35");
-    lmp->input->one("set atom 12 charge -0.35");
-    lmp->input->one("bond_style zero");
-    lmp->input->one("bond_coeff 1 1.0");
-    lmp->input->one("bond_coeff 2 1.16");
-    lmp->input->one("angle_style zero");
-    lmp->input->one("angle_coeff * 109.0");
-    lmp->input->one("pair_coeff * *");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("create_box 4 box bond/types 2 angle/types 2 ");
+    command("create_atoms 0 single -2.0  2.0  0.1 mol twomols 65234");
+    command("create_atoms 0 single -2.0 -2.0 -0.1 mol twomols 62346");
+    command("create_atoms 0 single  2.0  2.0 -0.1 mol twomols 61354");
+    command("create_atoms 3 single  2.0 -2.0  0.1");
+    command("create_atoms 3 single  2.0  2.0 -2.1");
+    command("create_atoms 4 single  2.0 -2.0  2.1");
+    command("mass 1 16.0");
+    command("mass 2 1.0");
+    command("mass 3 12.0");
+    command("mass 4 16.0");
+    command("set atom 10 charge 0.7");
+    command("set atom 11 charge -0.35");
+    command("set atom 12 charge -0.35");
+    command("bond_style zero");
+    command("bond_coeff 1 1.0");
+    command("bond_coeff 2 1.16");
+    command("angle_style zero");
+    command("angle_coeff * 109.0");
+    command("pair_coeff * *");
+    END_HIDE_OUTPUT();
     ASSERT_NE(lmp->atom->avec, nullptr);
     hybrid = (AtomVecHybrid *)lmp->atom->avec;
     ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid"));
@@ -3114,19 +3109,19 @@ TEST_F(AtomStyleTest, template_charge)
     ASSERT_NE(lmp->atom->mass, nullptr);
     ASSERT_NE(lmp->atom->mass_setflag, nullptr);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("write_data test_atom_styles.data");
-    lmp->input->one("clear");
-    lmp->input->one("units real");
-    lmp->input->one("newton off");
-    lmp->input->one("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0");
-    lmp->input->one("atom_style hybrid template twomols charge");
-    lmp->input->one("pair_style zero 4.0");
-    lmp->input->one("bond_style zero");
-    lmp->input->one("angle_style zero");
-    lmp->input->one("atom_modify map array");
-    lmp->input->one("read_data test_atom_styles.data");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("write_data test_atom_styles.data");
+    command("clear");
+    command("units real");
+    command("newton off on");
+    command("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0");
+    command("atom_style hybrid template twomols charge");
+    command("pair_style zero 4.0");
+    command("bond_style zero");
+    command("angle_style zero");
+    command("atom_modify map array");
+    command("read_data test_atom_styles.data");
+    END_HIDE_OUTPUT();
     ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid"));
     ASSERT_NE(lmp->atom->avec, nullptr);
 
@@ -3188,17 +3183,17 @@ TEST_F(AtomStyleTest, template_charge)
     ASSERT_EQ(molatom[GETIDX(11)], -1);
     ASSERT_EQ(molatom[GETIDX(12)], -1);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("clear");
-    lmp->input->one("units real");
-    lmp->input->one("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0");
-    lmp->input->one("atom_style hybrid template twomols charge");
-    lmp->input->one("pair_style zero 4.0");
-    lmp->input->one("bond_style zero");
-    lmp->input->one("angle_style zero");
-    lmp->input->one("atom_modify map array");
-    lmp->input->one("read_data test_atom_styles.data");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("clear");
+    command("units real");
+    command("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0");
+    command("atom_style hybrid template twomols charge");
+    command("pair_style zero 4.0");
+    command("bond_style zero");
+    command("angle_style zero");
+    command("atom_modify map array");
+    command("read_data test_atom_styles.data");
+    END_HIDE_OUTPUT();
     ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid"));
     ASSERT_NE(lmp->atom->avec, nullptr);
 
@@ -3323,15 +3318,15 @@ TEST_F(AtomStyleTest, template_charge)
     ASSERT_EQ(type[GETIDX(11)], 3);
     ASSERT_EQ(type[GETIDX(12)], 4);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("group two id 7:10");
-    lmp->input->one("delete_atoms group two compress no");
-    lmp->input->one("write_restart test_atom_styles.restart");
-    lmp->input->one("clear");
-    lmp->input->one("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0");
-    lmp->input->one("read_restart test_atom_styles.restart");
-    lmp->input->one("replicate 1 1 2 bbox");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("group two id 7:10");
+    command("delete_atoms group two compress no");
+    command("write_restart test_atom_styles.restart");
+    command("clear");
+    command("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0");
+    command("read_restart test_atom_styles.restart");
+    command("replicate 1 1 2 bbox");
+    END_HIDE_OUTPUT();
     ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid"));
     ASSERT_NE(lmp->atom->avec, nullptr);
     ASSERT_EQ(lmp->atom->natoms, 16);
@@ -3401,9 +3396,9 @@ TEST_F(AtomStyleTest, template_charge)
     ASSERT_EQ(molatom[GETIDX(23)], -1);
     ASSERT_EQ(molatom[GETIDX(24)], -1);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("reset_atom_ids");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("reset_atom_ids");
+    END_HIDE_OUTPUT();
     ASSERT_EQ(lmp->atom->tag_consecutive(), 1);
     ASSERT_EQ(lmp->atom->map_tag_max, 16);
 
@@ -3449,10 +3444,10 @@ TEST_F(AtomStyleTest, bond)
 {
     if (!LAMMPS::is_installed_pkg("MOLECULE")) GTEST_SKIP();
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("atom_style bond");
-    lmp->input->one("newton on");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("atom_style bond");
+    command("newton on");
+    END_HIDE_OUTPUT();
 
     AtomState expected;
     expected.atom_style    = "bond";
@@ -3472,27 +3467,27 @@ TEST_F(AtomStyleTest, bond)
 
     ASSERT_ATOM_STATE_EQ(lmp->atom, expected);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("create_box 3 box bond/types 2 "
-                    "extra/bond/per/atom 2 extra/special/per/atom 4");
-    lmp->input->one("create_atoms 1 single -2.0  2.0  0.1");
-    lmp->input->one("create_atoms 1 single -2.0 -2.0 -0.1");
-    lmp->input->one("create_atoms 2 single  2.0  2.0 -0.1");
-    lmp->input->one("create_atoms 2 single  2.0 -2.0  0.1");
-    lmp->input->one("create_atoms 3 single  2.0  2.0 -2.1");
-    lmp->input->one("create_atoms 3 single  2.0 -2.0  2.1");
-    lmp->input->one("mass 1 4.0");
-    lmp->input->one("mass 2 2.4");
-    lmp->input->one("mass 3 4.4");
-    lmp->input->one("bond_style zero");
-    lmp->input->one("bond_coeff * 4.0");
-    lmp->input->one("pair_coeff * *");
-    lmp->input->one("create_bonds single/bond 1 1 5");
-    lmp->input->one("create_bonds single/bond 1 1 3");
-    lmp->input->one("create_bonds single/bond 2 3 5");
-    lmp->input->one("create_bonds single/bond 2 3 6");
-    lmp->input->one("create_bonds single/bond 2 5 6");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("create_box 3 box bond/types 2 "
+            "extra/bond/per/atom 2 extra/special/per/atom 4");
+    command("create_atoms 1 single -2.0  2.0  0.1");
+    command("create_atoms 1 single -2.0 -2.0 -0.1");
+    command("create_atoms 2 single  2.0  2.0 -0.1");
+    command("create_atoms 2 single  2.0 -2.0  0.1");
+    command("create_atoms 3 single  2.0  2.0 -2.1");
+    command("create_atoms 3 single  2.0 -2.0  2.1");
+    command("mass 1 4.0");
+    command("mass 2 2.4");
+    command("mass 3 4.4");
+    command("bond_style zero");
+    command("bond_coeff * 4.0");
+    command("pair_coeff * *");
+    command("create_bonds single/bond 1 1 5");
+    command("create_bonds single/bond 1 1 3");
+    command("create_bonds single/bond 2 3 5");
+    command("create_bonds single/bond 2 3 6");
+    command("create_bonds single/bond 2 5 6");
+    END_HIDE_OUTPUT();
     ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("bond"));
     ASSERT_NE(lmp->atom->avec, nullptr);
     ASSERT_EQ(lmp->atom->natoms, 6);
@@ -3525,19 +3520,19 @@ TEST_F(AtomStyleTest, bond)
     lmp->atom->bond_type[GETIDX(1)][0] *= -1;
     lmp->atom->bond_type[GETIDX(5)][0] *= -1;
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("write_data test_atom_styles.data nocoeff");
-    lmp->input->one("clear");
-    lmp->input->one("units real");
-    lmp->input->one("newton off");
-    lmp->input->one("atom_style bond");
-    lmp->input->one("pair_style zero 4.0");
-    lmp->input->one("bond_style zero");
-    lmp->input->one("atom_modify map array");
-    lmp->input->one("read_data test_atom_styles.data");
-    lmp->input->one("pair_coeff * *");
-    lmp->input->one("bond_coeff * 4.0");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("write_data test_atom_styles.data nocoeff");
+    command("clear");
+    command("units real");
+    command("newton off");
+    command("atom_style bond");
+    command("pair_style zero 4.0");
+    command("bond_style zero");
+    command("atom_modify map array");
+    command("read_data test_atom_styles.data");
+    command("pair_coeff * *");
+    command("bond_coeff * 4.0");
+    END_HIDE_OUTPUT();
     ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("bond"));
     ASSERT_NE(lmp->atom->avec, nullptr);
 
@@ -3586,17 +3581,17 @@ TEST_F(AtomStyleTest, bond)
     ASSERT_EQ(bond_atom[GETIDX(6)][0], 3);
     ASSERT_EQ(bond_atom[GETIDX(6)][1], 5);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("clear");
-    lmp->input->one("units real");
-    lmp->input->one("atom_style bond");
-    lmp->input->one("pair_style zero 4.0");
-    lmp->input->one("bond_style zero");
-    lmp->input->one("atom_modify map array");
-    lmp->input->one("read_data test_atom_styles.data");
-    lmp->input->one("pair_coeff * *");
-    lmp->input->one("bond_coeff * 4.0");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("clear");
+    command("units real");
+    command("atom_style bond");
+    command("pair_style zero 4.0");
+    command("bond_style zero");
+    command("atom_modify map array");
+    command("read_data test_atom_styles.data");
+    command("pair_coeff * *");
+    command("bond_coeff * 4.0");
+    END_HIDE_OUTPUT();
     ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("bond"));
     ASSERT_NE(lmp->atom->avec, nullptr);
 
@@ -3684,15 +3679,15 @@ TEST_F(AtomStyleTest, bond)
     lmp->atom->bond_type[GETIDX(1)][0] *= -1;
     lmp->atom->bond_type[GETIDX(5)][0] *= -1;
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("pair_coeff * *");
-    lmp->input->one("group two id 2:4:2");
-    lmp->input->one("delete_atoms group two compress no");
-    lmp->input->one("write_restart test_atom_styles.restart");
-    lmp->input->one("clear");
-    lmp->input->one("read_restart test_atom_styles.restart");
-    lmp->input->one("replicate 1 1 2 bbox");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("pair_coeff * *");
+    command("group two id 2:4:2");
+    command("delete_atoms group two compress no");
+    command("write_restart test_atom_styles.restart");
+    command("clear");
+    command("read_restart test_atom_styles.restart");
+    command("replicate 1 1 2 bbox");
+    END_HIDE_OUTPUT();
     ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("bond"));
     ASSERT_NE(lmp->atom->avec, nullptr);
     ASSERT_EQ(lmp->atom->natoms, 8);
@@ -3746,10 +3741,10 @@ TEST_F(AtomStyleTest, bond)
     ASSERT_EQ(bond_type[GETIDX(9)][1], 2);
     ASSERT_EQ(bond_type[GETIDX(11)][0], 2);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("delete_bonds all bond 2");
-    lmp->input->one("reset_atom_ids");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("delete_bonds all bond 2");
+    command("reset_atom_ids");
+    END_HIDE_OUTPUT();
     ASSERT_EQ(lmp->atom->tag_consecutive(), 1);
     ASSERT_EQ(lmp->atom->map_tag_max, 8);
 
@@ -3797,10 +3792,10 @@ TEST_F(AtomStyleTest, angle)
 {
     if (!LAMMPS::is_installed_pkg("MOLECULE")) GTEST_SKIP();
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("atom_style angle");
-    lmp->input->one("newton on");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("atom_style angle");
+    command("newton on");
+    END_HIDE_OUTPUT();
 
     AtomState expected;
     expected.atom_style    = "angle";
@@ -3821,32 +3816,32 @@ TEST_F(AtomStyleTest, angle)
 
     ASSERT_ATOM_STATE_EQ(lmp->atom, expected);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("create_box 3 box bond/types 2 angle/types 2 "
-                    "extra/bond/per/atom 2 extra/angle/per/atom 1 "
-                    "extra/special/per/atom 4");
-    lmp->input->one("create_atoms 1 single -2.0  2.0  0.1");
-    lmp->input->one("create_atoms 1 single -2.0 -2.0 -0.1");
-    lmp->input->one("create_atoms 2 single  2.0  2.0 -0.1");
-    lmp->input->one("create_atoms 2 single  2.0 -2.0  0.1");
-    lmp->input->one("create_atoms 3 single  2.0  2.0 -2.1");
-    lmp->input->one("create_atoms 3 single  2.0 -2.0  2.1");
-    lmp->input->one("mass 1 4.0");
-    lmp->input->one("mass 2 2.4");
-    lmp->input->one("mass 3 4.4");
-    lmp->input->one("pair_coeff * *");
-    lmp->input->one("bond_style zero");
-    lmp->input->one("bond_coeff * 4.0");
-    lmp->input->one("angle_style zero");
-    lmp->input->one("angle_coeff * 90.0");
-    lmp->input->one("create_bonds single/bond 1 1 3");
-    lmp->input->one("create_bonds single/bond 1 1 5");
-    lmp->input->one("create_bonds single/bond 2 3 5");
-    lmp->input->one("create_bonds single/bond 2 3 6");
-    lmp->input->one("create_bonds single/bond 2 5 6");
-    lmp->input->one("create_bonds single/angle 1 1 3 5");
-    lmp->input->one("create_bonds single/angle 2 3 5 6");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("create_box 3 box bond/types 2 angle/types 2 "
+            "extra/bond/per/atom 2 extra/angle/per/atom 1 "
+            "extra/special/per/atom 4");
+    command("create_atoms 1 single -2.0  2.0  0.1");
+    command("create_atoms 1 single -2.0 -2.0 -0.1");
+    command("create_atoms 2 single  2.0  2.0 -0.1");
+    command("create_atoms 2 single  2.0 -2.0  0.1");
+    command("create_atoms 3 single  2.0  2.0 -2.1");
+    command("create_atoms 3 single  2.0 -2.0  2.1");
+    command("mass 1 4.0");
+    command("mass 2 2.4");
+    command("mass 3 4.4");
+    command("pair_coeff * *");
+    command("bond_style zero");
+    command("bond_coeff * 4.0");
+    command("angle_style zero");
+    command("angle_coeff * 90.0");
+    command("create_bonds single/bond 1 1 3");
+    command("create_bonds single/bond 1 1 5");
+    command("create_bonds single/bond 2 3 5");
+    command("create_bonds single/bond 2 3 6");
+    command("create_bonds single/bond 2 5 6");
+    command("create_bonds single/angle 1 1 3 5");
+    command("create_bonds single/angle 2 3 5 6");
+    END_HIDE_OUTPUT();
     ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("angle"));
     ASSERT_NE(lmp->atom->avec, nullptr);
     ASSERT_EQ(lmp->atom->natoms, 6);
@@ -3881,21 +3876,21 @@ TEST_F(AtomStyleTest, angle)
     lmp->atom->angle_type[GETIDX(3)][0] *= -1;
     lmp->atom->angle_type[GETIDX(5)][0] *= -1;
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("write_data test_atom_styles.data nocoeff");
-    lmp->input->one("clear");
-    lmp->input->one("units real");
-    lmp->input->one("newton off");
-    lmp->input->one("atom_style angle");
-    lmp->input->one("pair_style zero 4.0");
-    lmp->input->one("bond_style zero");
-    lmp->input->one("angle_style zero");
-    lmp->input->one("atom_modify map array");
-    lmp->input->one("read_data test_atom_styles.data");
-    lmp->input->one("pair_coeff * *");
-    lmp->input->one("bond_coeff * 4.0");
-    lmp->input->one("angle_coeff * 90.0");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("write_data test_atom_styles.data nocoeff");
+    command("clear");
+    command("units real");
+    command("newton off");
+    command("atom_style angle");
+    command("pair_style zero 4.0");
+    command("bond_style zero");
+    command("angle_style zero");
+    command("atom_modify map array");
+    command("read_data test_atom_styles.data");
+    command("pair_coeff * *");
+    command("bond_coeff * 4.0");
+    command("angle_coeff * 90.0");
+    END_HIDE_OUTPUT();
     ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("angle"));
     ASSERT_NE(lmp->atom->avec, nullptr);
 
@@ -3979,17 +3974,17 @@ TEST_F(AtomStyleTest, angle)
     ASSERT_EQ(angle_atom2[GETIDX(6)][0], 5);
     ASSERT_EQ(angle_atom3[GETIDX(6)][0], 6);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("clear");
-    lmp->input->one("units real");
-    lmp->input->one("atom_style angle");
-    lmp->input->one("pair_style zero 4.0");
-    lmp->input->one("bond_style zero");
-    lmp->input->one("atom_modify map array");
-    lmp->input->one("read_data test_atom_styles.data");
-    lmp->input->one("pair_coeff * *");
-    lmp->input->one("bond_coeff * 4.0");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("clear");
+    command("units real");
+    command("atom_style angle");
+    command("pair_style zero 4.0");
+    command("bond_style zero");
+    command("atom_modify map array");
+    command("read_data test_atom_styles.data");
+    command("pair_coeff * *");
+    command("bond_coeff * 4.0");
+    END_HIDE_OUTPUT();
     ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("angle"));
     ASSERT_NE(lmp->atom->avec, nullptr);
 
@@ -4078,15 +4073,15 @@ TEST_F(AtomStyleTest, angle)
     ASSERT_EQ(angle_type[GETIDX(3)][0], 1);
     ASSERT_EQ(angle_type[GETIDX(5)][0], 2);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("pair_coeff * *");
-    lmp->input->one("group two id 2:4:2");
-    lmp->input->one("delete_atoms group two compress no");
-    lmp->input->one("write_restart test_atom_styles.restart");
-    lmp->input->one("clear");
-    lmp->input->one("read_restart test_atom_styles.restart");
-    lmp->input->one("replicate 1 1 2");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("pair_coeff * *");
+    command("group two id 2:4:2");
+    command("delete_atoms group two compress no");
+    command("write_restart test_atom_styles.restart");
+    command("clear");
+    command("read_restart test_atom_styles.restart");
+    command("replicate 1 1 2");
+    END_HIDE_OUTPUT();
     ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("angle"));
     ASSERT_NE(lmp->atom->avec, nullptr);
     ASSERT_EQ(lmp->atom->natoms, 8);
@@ -4123,10 +4118,10 @@ TEST_F(AtomStyleTest, angle)
     ASSERT_EQ(angle_type[GETIDX(9)][0], 1);
     ASSERT_EQ(angle_type[GETIDX(11)][0], 2);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("delete_bonds all angle 2");
-    lmp->input->one("reset_atom_ids");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("delete_bonds all angle 2");
+    command("reset_atom_ids");
+    END_HIDE_OUTPUT();
     ASSERT_EQ(lmp->atom->tag_consecutive(), 1);
     ASSERT_EQ(lmp->atom->map_tag_max, 8);
 
@@ -4158,9 +4153,9 @@ TEST_F(AtomStyleTest, full_ellipsoid)
     if (!LAMMPS::is_installed_pkg("ASPHERE")) GTEST_SKIP();
     if (!LAMMPS::is_installed_pkg("MOLECULE")) GTEST_SKIP();
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("atom_style hybrid full ellipsoid");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("atom_style hybrid full ellipsoid");
+    END_HIDE_OUTPUT();
 
     AtomState expected;
     expected.atom_style     = "hybrid";
@@ -4196,42 +4191,42 @@ TEST_F(AtomStyleTest, full_ellipsoid)
     ASSERT_NE(hybrid->styles[0], nullptr);
     ASSERT_NE(hybrid->styles[1], nullptr);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("create_box 3 box bond/types 2 "
-                    "extra/bond/per/atom 2 extra/special/per/atom 4");
-    lmp->input->one("create_atoms 1 single -2.0  2.0  0.1");
-    lmp->input->one("create_atoms 1 single -2.0 -2.0 -0.1");
-    lmp->input->one("create_atoms 2 single  2.0  2.0 -0.1");
-    lmp->input->one("create_atoms 2 single  2.0 -2.0  0.1");
-    lmp->input->one("create_atoms 3 single  2.0  2.0 -2.1");
-    lmp->input->one("create_atoms 3 single  2.0 -2.0  2.1");
-    lmp->input->one("set type 1 mass 4.0");
-    lmp->input->one("set type 2 mass 2.4");
-    lmp->input->one("set type 3 mass 4.4");
-    lmp->input->one("mass 1 4.0");
-    lmp->input->one("mass 2 2.4");
-    lmp->input->one("mass 3 4.4");
-    lmp->input->one("set type 1 shape 1.0 1.0 1.0");
-    lmp->input->one("set type 2 shape 3.0 0.8 1.1");
-    lmp->input->one("set atom 1 quat 1.0 0.0 0.0  0.0");
-    lmp->input->one("set atom 2 quat 0.0 1.0 0.0 90.0");
-    lmp->input->one("set atom 3 quat 1.0 0.0 1.0 30.0");
-    lmp->input->one("set atom 4 quat 1.0 1.0 1.0 60.0");
-    lmp->input->one("set atom 1 charge -0.5");
-    lmp->input->one("set atom 2 charge  0.5");
-    lmp->input->one("set atom 3 charge -1.0");
-    lmp->input->one("set atom 4 charge  1.0");
-    lmp->input->one("set atom 5 charge  2.0");
-    lmp->input->one("set atom 6 charge -2.0");
-    lmp->input->one("bond_style zero");
-    lmp->input->one("bond_coeff * 4.0");
-    lmp->input->one("pair_coeff * *");
-    lmp->input->one("create_bonds single/bond 1 1 5");
-    lmp->input->one("create_bonds single/bond 1 1 3");
-    lmp->input->one("create_bonds single/bond 2 3 5");
-    lmp->input->one("create_bonds single/bond 2 3 6");
-    lmp->input->one("create_bonds single/bond 2 5 6");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("create_box 3 box bond/types 2 "
+            "extra/bond/per/atom 2 extra/special/per/atom 4");
+    command("create_atoms 1 single -2.0  2.0  0.1");
+    command("create_atoms 1 single -2.0 -2.0 -0.1");
+    command("create_atoms 2 single  2.0  2.0 -0.1");
+    command("create_atoms 2 single  2.0 -2.0  0.1");
+    command("create_atoms 3 single  2.0  2.0 -2.1");
+    command("create_atoms 3 single  2.0 -2.0  2.1");
+    command("set type 1 mass 4.0");
+    command("set type 2 mass 2.4");
+    command("set type 3 mass 4.4");
+    command("mass 1 4.0");
+    command("mass 2 2.4");
+    command("mass 3 4.4");
+    command("set type 1 shape 1.0 1.0 1.0");
+    command("set type 2 shape 3.0 0.8 1.1");
+    command("set atom 1 quat 1.0 0.0 0.0  0.0");
+    command("set atom 2 quat 0.0 1.0 0.0 90.0");
+    command("set atom 3 quat 1.0 0.0 1.0 30.0");
+    command("set atom 4 quat 1.0 1.0 1.0 60.0");
+    command("set atom 1 charge -0.5");
+    command("set atom 2 charge  0.5");
+    command("set atom 3 charge -1.0");
+    command("set atom 4 charge  1.0");
+    command("set atom 5 charge  2.0");
+    command("set atom 6 charge -2.0");
+    command("bond_style zero");
+    command("bond_coeff * 4.0");
+    command("pair_coeff * *");
+    command("create_bonds single/bond 1 1 5");
+    command("create_bonds single/bond 1 1 3");
+    command("create_bonds single/bond 2 3 5");
+    command("create_bonds single/bond 2 3 6");
+    command("create_bonds single/bond 2 5 6");
+    END_HIDE_OUTPUT();
     ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid"));
     ASSERT_NE(lmp->atom->avec, nullptr);
     ASSERT_EQ(lmp->atom->natoms, 6);
@@ -4261,18 +4256,18 @@ TEST_F(AtomStyleTest, full_ellipsoid)
     ASSERT_NE(lmp->atom->ellipsoid, nullptr);
     ASSERT_NE(lmp->atom->mass_setflag, nullptr);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("write_data test_atom_styles.data nocoeff");
-    lmp->input->one("clear");
-    lmp->input->one("units real");
-    lmp->input->one("atom_style hybrid full ellipsoid");
-    lmp->input->one("pair_style zero 4.0");
-    lmp->input->one("bond_style zero");
-    lmp->input->one("atom_modify map array");
-    lmp->input->one("read_data test_atom_styles.data");
-    lmp->input->one("pair_coeff * *");
-    lmp->input->one("bond_coeff * 4.0");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("write_data test_atom_styles.data nocoeff");
+    command("clear");
+    command("units real");
+    command("atom_style hybrid full ellipsoid");
+    command("pair_style zero 4.0");
+    command("bond_style zero");
+    command("atom_modify map array");
+    command("read_data test_atom_styles.data");
+    command("pair_coeff * *");
+    command("bond_coeff * 4.0");
+    END_HIDE_OUTPUT();
     ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid"));
     ASSERT_NE(lmp->atom->avec, nullptr);
     hybrid = (AtomVecHybrid *)lmp->atom->avec;
@@ -4397,15 +4392,15 @@ TEST_F(AtomStyleTest, full_ellipsoid)
     EXPECT_NEAR(bonus[3].quat[2], sqrt(5.0 / 30.0), EPSILON);
     EXPECT_NEAR(bonus[3].quat[3], sqrt(5.0 / 30.0), EPSILON);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("pair_coeff * *");
-    lmp->input->one("group two id 2:4:2");
-    lmp->input->one("delete_atoms group two compress no");
-    lmp->input->one("write_restart test_atom_styles.restart");
-    lmp->input->one("clear");
-    lmp->input->one("read_restart test_atom_styles.restart");
-    lmp->input->one("replicate 1 1 2 bbox");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("pair_coeff * *");
+    command("group two id 2:4:2");
+    command("delete_atoms group two compress no");
+    command("write_restart test_atom_styles.restart");
+    command("clear");
+    command("read_restart test_atom_styles.restart");
+    command("replicate 1 1 2 bbox");
+    END_HIDE_OUTPUT();
     ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("hybrid"));
     hybrid = (AtomVecHybrid *)lmp->atom->avec;
     ASSERT_EQ(hybrid->nstyles, 2);
@@ -4484,9 +4479,9 @@ TEST_F(AtomStyleTest, full_ellipsoid)
     EXPECT_NEAR(bonus[3].quat[2], 0.0, EPSILON);
     EXPECT_NEAR(bonus[3].quat[3], 0.25056280708573159, EPSILON);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("reset_atom_ids");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("reset_atom_ids");
+    END_HIDE_OUTPUT();
     ASSERT_EQ(lmp->atom->nellipsoids, 4);
     ASSERT_EQ(lmp->atom->tag_consecutive(), 1);
     ASSERT_EQ(lmp->atom->map_tag_max, 8);
@@ -4551,6 +4546,247 @@ TEST_F(AtomStyleTest, full_ellipsoid)
     EXPECT_NEAR(bonus[3].quat[3], 0.25056280708573159, EPSILON);
 }
 
+TEST_F(AtomStyleTest, property_atom)
+{
+    BEGIN_HIDE_OUTPUT();
+    command("atom_modify map array");
+    command("fix Properties all property/atom i_one d_two mol d_three q rmass ghost yes");
+    END_HIDE_OUTPUT();
+
+    AtomState expected;
+    expected.atom_style         = "atomic";
+    expected.molecular          = Atom::ATOMIC;
+    expected.tag_enable         = 1;
+    expected.map_style          = 1;
+    expected.map_user           = 1;
+    expected.has_type           = true;
+    expected.has_image          = true;
+    expected.has_mask           = true;
+    expected.has_x              = true;
+    expected.has_v              = true;
+    expected.has_f              = true;
+    expected.has_iname          = true;
+    expected.has_dname          = true;
+    expected.has_extra_grow     = true;
+    expected.has_extra_restart  = true;
+    expected.has_extra_border   = true;
+    expected.molecule_flag      = 1;
+    expected.q_flag             = 1;
+    expected.rmass_flag         = 1;
+    expected.nivector           = 1;
+    expected.ndvector           = 2;
+    expected.nextra_grow        = 1;
+    expected.nextra_grow_max    = 1;
+    expected.nextra_restart     = 1;
+    expected.nextra_restart_max = 1;
+    expected.nextra_border      = 1;
+    expected.nextra_border_max  = 1;
+    ASSERT_ATOM_STATE_EQ(lmp->atom, expected);
+
+    BEGIN_HIDE_OUTPUT();
+    command("create_box 2 box");
+    command("create_atoms 1 single -2.0  2.0  0.1");
+    command("create_atoms 1 single -2.0 -2.0 -0.1");
+    command("create_atoms 2 single  2.0  2.0 -0.1");
+    command("create_atoms 2 single  2.0 -2.0  0.1");
+    command("mass 1 4.0");
+    command("mass 2 2.4");
+    command("set atom 1 charge -0.5");
+    command("set atom 2 charge  0.5");
+    command("set atom 3 charge -1.0");
+    command("set atom 4 charge  1.0");
+    command("set type 1 mass 4.0");
+    command("set type 2 mass 2.4");
+    command("set atom 1 mol 1");
+    command("set atom 2 mol 2");
+    command("set atom 3 mol 2");
+    command("set atom 4 mol 1");
+    command("set atom * i_one -5");
+    command("set atom 3* i_one 5");
+    command("set type 1 d_two 2.0");
+    command("set type 2 d_two 1.0");
+    command("set atom 1 d_three -2.5");
+    command("set atom 2 d_three -1.0");
+    command("set atom 3 d_three 0.5");
+    command("set atom 4 d_three 2.0");
+
+    END_HIDE_OUTPUT();
+    expected.natoms           = 4;
+    expected.nlocal           = 4;
+    expected.map_tag_max      = 4;
+    expected.nmax             = 16384;
+    expected.ntypes           = 2;
+    expected.has_mass         = true;
+    expected.has_mass_setflag = true;
+    expected.has_sametag      = true;
+    ASSERT_ATOM_STATE_EQ(lmp->atom, expected);
+    ASSERT_NE(lmp->atom->avec, nullptr);
+    ASSERT_NE(lmp->atom->nmax, -1);
+    ASSERT_NE(lmp->atom->rmass, nullptr);
+
+    BEGIN_HIDE_OUTPUT();
+    command("pair_coeff * *");
+    command("write_data test_atom_styles.data nocoeff");
+    command("clear");
+    command("atom_style atomic");
+    command("pair_style zero 4.0");
+    command("units real");
+    command("atom_modify map array");
+    command("fix props all property/atom i_one d_two mol d_three q rmass ghost yes");
+    command("read_data test_atom_styles.data fix props NULL Properties");
+    command("pair_coeff * *");
+    END_HIDE_OUTPUT();
+    ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("atomic"));
+    ASSERT_NE(lmp->atom->avec, nullptr);
+    ASSERT_EQ(lmp->atom->natoms, 4);
+    ASSERT_EQ(lmp->atom->nlocal, 4);
+    ASSERT_EQ(lmp->atom->nghost, 0);
+    ASSERT_NE(lmp->atom->nmax, -1);
+    ASSERT_EQ(lmp->atom->tag_enable, 1);
+    ASSERT_EQ(lmp->atom->molecular, Atom::ATOMIC);
+    ASSERT_EQ(lmp->atom->ntypes, 2);
+    ASSERT_EQ(lmp->atom->q_flag, 1);
+    ASSERT_EQ(lmp->atom->molecule_flag, 1);
+    ASSERT_EQ(lmp->atom->rmass_flag, 1);
+    ASSERT_NE(lmp->atom->sametag, nullptr);
+    ASSERT_EQ(lmp->atom->tag_consecutive(), 1);
+    ASSERT_EQ(lmp->atom->map_style, Atom::MAP_ARRAY);
+    ASSERT_EQ(lmp->atom->map_user, 1);
+    ASSERT_EQ(lmp->atom->map_tag_max, 4);
+
+    auto x = lmp->atom->x;
+    auto v = lmp->atom->v;
+    auto q = lmp->atom->q;
+    EXPECT_NEAR(x[GETIDX(1)][0], -2.0, EPSILON);
+    EXPECT_NEAR(x[GETIDX(1)][1], 2.0, EPSILON);
+    EXPECT_NEAR(x[GETIDX(1)][2], 0.1, EPSILON);
+    EXPECT_NEAR(x[GETIDX(2)][0], -2.0, EPSILON);
+    EXPECT_NEAR(x[GETIDX(2)][1], -2.0, EPSILON);
+    EXPECT_NEAR(x[GETIDX(2)][2], -0.1, EPSILON);
+    EXPECT_NEAR(x[GETIDX(3)][0], 2.0, EPSILON);
+    EXPECT_NEAR(x[GETIDX(3)][1], 2.0, EPSILON);
+    EXPECT_NEAR(x[GETIDX(3)][2], -0.1, EPSILON);
+    EXPECT_NEAR(x[GETIDX(4)][0], 2.0, EPSILON);
+    EXPECT_NEAR(x[GETIDX(4)][1], -2.0, EPSILON);
+    EXPECT_NEAR(x[GETIDX(4)][2], 0.1, EPSILON);
+    EXPECT_NEAR(v[GETIDX(1)][0], 0.0, EPSILON);
+    EXPECT_NEAR(v[GETIDX(1)][1], 0.0, EPSILON);
+    EXPECT_NEAR(v[GETIDX(1)][2], 0.0, EPSILON);
+    EXPECT_NEAR(v[GETIDX(2)][0], 0.0, EPSILON);
+    EXPECT_NEAR(v[GETIDX(2)][1], 0.0, EPSILON);
+    EXPECT_NEAR(v[GETIDX(2)][2], 0.0, EPSILON);
+    EXPECT_NEAR(v[GETIDX(3)][0], 0.0, EPSILON);
+    EXPECT_NEAR(v[GETIDX(3)][1], 0.0, EPSILON);
+    EXPECT_NEAR(v[GETIDX(3)][2], 0.0, EPSILON);
+    EXPECT_NEAR(v[GETIDX(4)][0], 0.0, EPSILON);
+    EXPECT_NEAR(v[GETIDX(4)][1], 0.0, EPSILON);
+    EXPECT_NEAR(v[GETIDX(4)][2], 0.0, EPSILON);
+    EXPECT_NEAR(q[GETIDX(1)], -0.5, EPSILON);
+    EXPECT_NEAR(q[GETIDX(2)], 0.5, EPSILON);
+    EXPECT_NEAR(q[GETIDX(3)], -1.0, EPSILON);
+    EXPECT_NEAR(q[GETIDX(4)], 1.0, EPSILON);
+
+    EXPECT_NEAR(lmp->atom->mass[1], 4.0, EPSILON);
+    EXPECT_NEAR(lmp->atom->mass[2], 2.4, EPSILON);
+    ASSERT_EQ(lmp->atom->mass_setflag[1], 1);
+    ASSERT_EQ(lmp->atom->mass_setflag[2], 1);
+
+    auto rmass = lmp->atom->rmass;
+    auto one   = lmp->atom->ivector[0];
+    auto two   = lmp->atom->dvector[0];
+    auto three = lmp->atom->dvector[1];
+
+    EXPECT_NEAR(rmass[GETIDX(1)], 4.0, EPSILON);
+    EXPECT_NEAR(rmass[GETIDX(2)], 4.0, EPSILON);
+    EXPECT_NEAR(rmass[GETIDX(3)], 2.4, EPSILON);
+    EXPECT_NEAR(rmass[GETIDX(4)], 2.4, EPSILON);
+    EXPECT_EQ(one[GETIDX(1)], -5);
+    EXPECT_EQ(one[GETIDX(2)], -5);
+    EXPECT_EQ(one[GETIDX(3)], 5);
+    EXPECT_EQ(one[GETIDX(4)], 5);
+    EXPECT_NEAR(two[GETIDX(1)], 2.0, EPSILON);
+    EXPECT_NEAR(two[GETIDX(2)], 2.0, EPSILON);
+    EXPECT_NEAR(two[GETIDX(3)], 1.0, EPSILON);
+    EXPECT_NEAR(two[GETIDX(4)], 1.0, EPSILON);
+    EXPECT_NEAR(three[GETIDX(1)], -2.5, EPSILON);
+    EXPECT_NEAR(three[GETIDX(2)], -1.0, EPSILON);
+    EXPECT_NEAR(three[GETIDX(3)], 0.5, EPSILON);
+    EXPECT_NEAR(three[GETIDX(4)], 2.0, EPSILON);
+
+    BEGIN_HIDE_OUTPUT();
+    command("pair_coeff * *");
+    command("group two id 2:4:2");
+    command("delete_atoms group two compress no");
+    command("write_restart test_atom_styles.restart");
+    command("clear");
+    ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("atomic"));
+    command("read_restart test_atom_styles.restart");
+    command("fix props all property/atom i_one d_two mol d_three q rmass ghost yes");
+    END_HIDE_OUTPUT();
+    expected.natoms           = 2;
+    expected.nlocal           = 2;
+    expected.nghost           = 0;
+    expected.map_tag_max      = 3;
+    expected.nmax             = 16384;
+    expected.ntypes           = 2;
+    expected.has_mass         = true;
+    expected.has_mass_setflag = true;
+    expected.has_sametag      = true;
+    expected.has_extra        = true;
+    expected.nextra_store     = 7;
+
+    ASSERT_ATOM_STATE_EQ(lmp->atom, expected);
+    ASSERT_NE(lmp->atom->avec, nullptr);
+    ASSERT_EQ(lmp->atom->tag_consecutive(), 0);
+
+    q = lmp->atom->q;
+    EXPECT_NEAR(q[GETIDX(1)], -0.5, EPSILON);
+    EXPECT_NEAR(q[GETIDX(3)], -1.0, EPSILON);
+
+    rmass = lmp->atom->rmass;
+    one   = lmp->atom->ivector[0];
+    two   = lmp->atom->dvector[0];
+    three = lmp->atom->dvector[1];
+    EXPECT_NEAR(lmp->atom->mass[1], 4.0, EPSILON);
+    EXPECT_NEAR(lmp->atom->mass[2], 2.4, EPSILON);
+    ASSERT_EQ(lmp->atom->mass_setflag[1], 1);
+    ASSERT_EQ(lmp->atom->mass_setflag[2], 1);
+    EXPECT_NEAR(rmass[GETIDX(1)], 4.0, EPSILON);
+    EXPECT_NEAR(rmass[GETIDX(3)], 2.4, EPSILON);
+    EXPECT_EQ(one[GETIDX(1)], -5);
+    EXPECT_EQ(one[GETIDX(3)], 5);
+    EXPECT_NEAR(two[GETIDX(1)], 2.0, EPSILON);
+    EXPECT_NEAR(two[GETIDX(3)], 1.0, EPSILON);
+    EXPECT_NEAR(three[GETIDX(1)], -2.5, EPSILON);
+    EXPECT_NEAR(three[GETIDX(3)], 0.5, EPSILON);
+
+    BEGIN_HIDE_OUTPUT();
+    command("reset_atom_ids");
+    command("change_box all triclinic");
+    END_HIDE_OUTPUT();
+    ASSERT_EQ(lmp->atom->map_tag_max, 2);
+    q = lmp->atom->q;
+    EXPECT_NEAR(q[GETIDX(1)], -0.5, EPSILON);
+    EXPECT_NEAR(q[GETIDX(2)], -1.0, EPSILON);
+
+    rmass = lmp->atom->rmass;
+    one   = lmp->atom->ivector[0];
+    two   = lmp->atom->dvector[0];
+    three = lmp->atom->dvector[1];
+    EXPECT_NEAR(lmp->atom->mass[1], 4.0, EPSILON);
+    EXPECT_NEAR(lmp->atom->mass[2], 2.4, EPSILON);
+    ASSERT_EQ(lmp->atom->mass_setflag[1], 1);
+    ASSERT_EQ(lmp->atom->mass_setflag[2], 1);
+    EXPECT_NEAR(rmass[GETIDX(1)], 4.0, EPSILON);
+    EXPECT_NEAR(rmass[GETIDX(2)], 2.4, EPSILON);
+    EXPECT_EQ(one[GETIDX(1)], -5);
+    EXPECT_EQ(one[GETIDX(2)], 5);
+    EXPECT_NEAR(two[GETIDX(1)], 2.0, EPSILON);
+    EXPECT_NEAR(two[GETIDX(2)], 1.0, EPSILON);
+    EXPECT_NEAR(three[GETIDX(1)], -2.5, EPSILON);
+    EXPECT_NEAR(three[GETIDX(2)], 0.5, EPSILON);
+}
+
 } // namespace LAMMPS_NS
 
 int main(int argc, char **argv)
diff --git a/unittest/formats/test_dump_atom.cpp b/unittest/formats/test_dump_atom.cpp
index 2472aabf2d..5161eece3e 100644
--- a/unittest/formats/test_dump_atom.cpp
+++ b/unittest/formats/test_dump_atom.cpp
@@ -15,6 +15,8 @@
 #include "../testing/systems/melt.h"
 #include "../testing/utils.h"
 #include "fmt/format.h"
+#include "output.h"
+#include "thermo.h"
 #include "utils.h"
 #include "gmock/gmock.h"
 #include "gtest/gtest.h"
@@ -24,6 +26,7 @@
 using ::testing::Eq;
 
 char *BINARY2TXT_BINARY = nullptr;
+bool verbose            = false;
 
 class DumpAtomTest : public MeltTest {
     std::string dump_style = "atom";
@@ -31,28 +34,35 @@ class DumpAtomTest : public MeltTest {
 public:
     void enable_triclinic()
     {
-        if (!verbose) ::testing::internal::CaptureStdout();
+        BEGIN_HIDE_OUTPUT();
         command("change_box all triclinic");
-        if (!verbose) ::testing::internal::GetCapturedStdout();
+        END_HIDE_OUTPUT();
     }
 
     void generate_dump(std::string dump_file, std::string dump_modify_options, int ntimesteps)
     {
-        if (!verbose) ::testing::internal::CaptureStdout();
+        BEGIN_HIDE_OUTPUT();
         command(fmt::format("dump id all {} 1 {}", dump_style, dump_file));
 
         if (!dump_modify_options.empty()) {
             command(fmt::format("dump_modify id {}", dump_modify_options));
         }
 
-        command(fmt::format("run {}", ntimesteps));
-        if (!verbose) ::testing::internal::GetCapturedStdout();
+        command(fmt::format("run {} post no", ntimesteps));
+        END_HIDE_OUTPUT();
+    }
+
+    void continue_dump(int ntimesteps)
+    {
+        BEGIN_HIDE_OUTPUT();
+        command(fmt::format("run {} pre no post no", ntimesteps));
+        END_HIDE_OUTPUT();
     }
 
     void generate_text_and_binary_dump(std::string text_file, std::string binary_file,
                                        std::string dump_modify_options, int ntimesteps)
     {
-        if (!verbose) ::testing::internal::CaptureStdout();
+        BEGIN_HIDE_OUTPUT();
         command(fmt::format("dump id0 all {} 1 {}", dump_style, text_file));
         command(fmt::format("dump id1 all {} 1 {}", dump_style, binary_file));
 
@@ -61,16 +71,16 @@ public:
             command(fmt::format("dump_modify id1 {}", dump_modify_options));
         }
 
-        command(fmt::format("run {}", ntimesteps));
-        if (!verbose) ::testing::internal::GetCapturedStdout();
+        command(fmt::format("run {} post no", ntimesteps));
+        END_HIDE_OUTPUT();
     }
 
     std::string convert_binary_to_text(std::string binary_file)
     {
-        if (!verbose) ::testing::internal::CaptureStdout();
+        BEGIN_HIDE_OUTPUT();
         std::string cmdline = fmt::format("{} {}", BINARY2TXT_BINARY, binary_file);
         system(cmdline.c_str());
-        if (!verbose) ::testing::internal::GetCapturedStdout();
+        END_HIDE_OUTPUT();
         return fmt::format("{}.txt", binary_file);
     }
 };
@@ -445,13 +455,16 @@ TEST_F(DumpAtomTest, binary_triclinic_with_image_run0)
     delete_file(converted_file);
 }
 
-TEST_F(DumpAtomTest, run1)
+TEST_F(DumpAtomTest, run1plus1)
 {
-    auto dump_file = "dump_run1.melt";
+    auto dump_file = "dump_run1plus1.melt";
     generate_dump(dump_file, "", 1);
 
     ASSERT_FILE_EXISTS(dump_file);
     ASSERT_EQ(count_lines(dump_file), 82);
+    continue_dump(1);
+    ASSERT_FILE_EXISTS(dump_file);
+    ASSERT_EQ(count_lines(dump_file), 123);
     delete_file(dump_file);
 }
 
@@ -465,6 +478,34 @@ TEST_F(DumpAtomTest, run2)
     delete_file(dump_file);
 }
 
+TEST_F(DumpAtomTest, rerun)
+{
+    auto dump_file = "dump_rerun.melt";
+    HIDE_OUTPUT([&] {
+        command("fix 1 all nve");
+    });
+    generate_dump(dump_file, "format line \"%d %d %20.15g %20.15g %20.15g\"", 1);
+    double pe_1, pe_2, pe_rerun;
+    lmp->output->thermo->evaluate_keyword("pe", &pe_1);
+    ASSERT_FILE_EXISTS(dump_file);
+    ASSERT_EQ(count_lines(dump_file), 82);
+    continue_dump(1);
+    lmp->output->thermo->evaluate_keyword("pe", &pe_2);
+    ASSERT_FILE_EXISTS(dump_file);
+    ASSERT_EQ(count_lines(dump_file), 123);
+    HIDE_OUTPUT([&] {
+        command(fmt::format("rerun {} first 1 last 1 every 1 post no dump x y z", dump_file));
+    });
+    lmp->output->thermo->evaluate_keyword("pe", &pe_rerun);
+    ASSERT_DOUBLE_EQ(pe_1, pe_rerun);
+    HIDE_OUTPUT([&] {
+        command(fmt::format("rerun {} first 2 last 2 every 1 post yes dump x y z", dump_file));
+    });
+    lmp->output->thermo->evaluate_keyword("pe", &pe_rerun);
+    ASSERT_DOUBLE_EQ(pe_2, pe_rerun);
+    delete_file(dump_file);
+}
+
 TEST_F(DumpAtomTest, multi_file_run1)
 {
     auto dump_file = "dump_run1_*.melt";
@@ -503,27 +544,27 @@ TEST_F(DumpAtomTest, per_processor_multi_file_run1)
 
 TEST_F(DumpAtomTest, dump_modify_scale_invalid)
 {
-    if (!verbose) ::testing::internal::CaptureStdout();
+    BEGIN_HIDE_OUTPUT();
     command("dump id all atom 1 dump.txt");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    END_HIDE_OUTPUT();
 
     TEST_FAILURE(".*Illegal dump_modify command.*", command("dump_modify id scale true"););
 }
 
 TEST_F(DumpAtomTest, dump_modify_image_invalid)
 {
-    if (!verbose) ::testing::internal::CaptureStdout();
+    BEGIN_HIDE_OUTPUT();
     command("dump id all atom 1 dump.txt");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    END_HIDE_OUTPUT();
 
     TEST_FAILURE(".*Illegal dump_modify command.*", command("dump_modify id image true"););
 }
 
 TEST_F(DumpAtomTest, dump_modify_invalid)
 {
-    if (!verbose) ::testing::internal::CaptureStdout();
+    BEGIN_HIDE_OUTPUT();
     command("dump id all atom 1 dump.txt");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    END_HIDE_OUTPUT();
 
     TEST_FAILURE(".*Illegal dump_modify command.*", command("dump_modify id true"););
 }
@@ -533,12 +574,12 @@ TEST_F(DumpAtomTest, write_dump)
     auto reference = "dump_ref_run0.melt";
     auto dump_file = "write_dump_atom_run0.melt";
 
-    if (!verbose) ::testing::internal::CaptureStdout();
+    BEGIN_HIDE_OUTPUT();
     command(fmt::format("dump id all atom 1 {}", reference));
     command("dump_modify id scale no units yes");
     command("run 0");
     command("write_dump all atom write_dump_atom_run*.melt modify scale no units yes");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    END_HIDE_OUTPUT();
 
     ASSERT_FILE_EXISTS(reference);
     ASSERT_FILE_EXISTS(dump_file);
@@ -555,12 +596,12 @@ TEST_F(DumpAtomTest, binary_write_dump)
     auto reference = "dump_run0.melt.bin";
     auto dump_file = "write_dump_atom_run0_p0.melt.bin";
 
-    if (!verbose) ::testing::internal::CaptureStdout();
+    BEGIN_HIDE_OUTPUT();
     command(fmt::format("dump id all atom 1 {}", reference));
     command("dump_modify id scale no units yes");
     command("run 0");
     command("write_dump all atom write_dump_atom_run*_p%.melt.bin modify scale no units yes");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    END_HIDE_OUTPUT();
 
     ASSERT_FILE_EXISTS(reference);
     ASSERT_FILE_EXISTS(dump_file);
diff --git a/unittest/formats/test_dump_atom_compressed.cpp b/unittest/formats/test_dump_atom_compressed.cpp
new file mode 100644
index 0000000000..5a519e06a1
--- /dev/null
+++ b/unittest/formats/test_dump_atom_compressed.cpp
@@ -0,0 +1,388 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://lammps.sandia.gov/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "../testing/utils.h"
+#include "compressed_dump_test.h"
+#include "fmt/format.h"
+#include "utils.h"
+#include "gmock/gmock.h"
+#include "gtest/gtest.h"
+
+#include <string>
+
+
+using ::testing::Eq;
+
+class DumpAtomCompressTest : public CompressedDumpTest {
+public:
+    DumpAtomCompressTest() : CompressedDumpTest("atom") {
+    }
+};
+
+//-------------------------------------------------------------------------------------------------
+// compressed files
+//-------------------------------------------------------------------------------------------------
+
+TEST_F(DumpAtomCompressTest, compressed_run0)
+{
+    if (!COMPRESS_BINARY) GTEST_SKIP();
+
+    auto text_file       = text_dump_filename("run0.melt");
+    auto compressed_file = compressed_dump_filename("run0.melt");
+
+    if(compression_style == "atom/zstd") {
+        generate_text_and_compressed_dump(text_file, compressed_file, "", "", "", "checksum yes", 0);
+    } else {
+        generate_text_and_compressed_dump(text_file, compressed_file, "", "", 0);
+    }
+
+    TearDown();
+
+    ASSERT_FILE_EXISTS(text_file);
+    ASSERT_FILE_EXISTS(compressed_file);
+
+    auto converted_file = convert_compressed_to_text(compressed_file);
+
+    ASSERT_THAT(converted_file, Eq(converted_dump_filename("run0.melt")));
+    ASSERT_FILE_EXISTS(converted_file);
+    ASSERT_FILE_EQUAL(text_file, converted_file);
+    delete_file(text_file);
+    delete_file(compressed_file);
+    delete_file(converted_file);
+}
+
+TEST_F(DumpAtomCompressTest, compressed_multi_file_run1)
+{
+    if (!COMPRESS_BINARY) GTEST_SKIP();
+
+    auto base_name         = "multi_file_run1_*.melt";
+    auto base_name_0       = "multi_file_run1_0.melt";
+    auto base_name_1       = "multi_file_run1_1.melt";
+    auto text_file         = text_dump_filename(base_name);
+    auto text_file_0       = text_dump_filename(base_name_0);
+    auto text_file_1       = text_dump_filename(base_name_1);
+    auto compressed_file   = compressed_dump_filename(base_name);
+    auto compressed_file_0 = compressed_dump_filename(base_name_0);
+    auto compressed_file_1 = compressed_dump_filename(base_name_1);
+
+    if(compression_style == "atom/zstd") {
+        generate_text_and_compressed_dump(text_file, compressed_file, "", "", "", "checksum no", 1);
+    } else {
+        generate_text_and_compressed_dump(text_file, compressed_file, "", "", 1);
+    }
+
+    TearDown();
+
+    auto converted_file_0 = convert_compressed_to_text(compressed_file_0);
+    auto converted_file_1 = convert_compressed_to_text(compressed_file_1);
+
+    ASSERT_THAT(converted_file_0, Eq(converted_dump_filename(base_name_0)));
+    ASSERT_THAT(converted_file_1, Eq(converted_dump_filename(base_name_1)));
+    ASSERT_FILE_EXISTS(converted_file_0);
+    ASSERT_FILE_EXISTS(converted_file_1);
+    ASSERT_FILE_EQUAL(text_file_0, converted_file_0);
+    ASSERT_FILE_EQUAL(text_file_1, converted_file_1);
+
+    delete_file(text_file_0);
+    delete_file(text_file_1);
+    delete_file(compressed_file_0);
+    delete_file(compressed_file_1);
+    delete_file(converted_file_0);
+    delete_file(converted_file_1);
+}
+
+TEST_F(DumpAtomCompressTest, compressed_multi_file_with_pad_run1)
+{
+    if (!COMPRESS_BINARY) GTEST_SKIP();
+
+    auto base_name         = "multi_file_pad_run1_*.melt";
+    auto base_name_0       = "multi_file_pad_run1_000.melt";
+    auto base_name_1       = "multi_file_pad_run1_001.melt";
+    auto text_file         = text_dump_filename(base_name);
+    auto text_file_0       = text_dump_filename(base_name_0);
+    auto text_file_1       = text_dump_filename(base_name_1);
+    auto compressed_file   = compressed_dump_filename(base_name);
+    auto compressed_file_0 = compressed_dump_filename(base_name_0);
+    auto compressed_file_1 = compressed_dump_filename(base_name_1);
+
+    generate_text_and_compressed_dump(text_file, compressed_file, "", "pad 3", 1);
+
+    TearDown();
+
+    ASSERT_FILE_EXISTS(text_file_0);
+    ASSERT_FILE_EXISTS(text_file_1);
+    ASSERT_FILE_EXISTS(compressed_file_0);
+    ASSERT_FILE_EXISTS(compressed_file_1);
+
+    auto converted_file_0 = convert_compressed_to_text(compressed_file_0);
+    auto converted_file_1 = convert_compressed_to_text(compressed_file_1);
+
+    ASSERT_THAT(converted_file_0, Eq(converted_dump_filename(base_name_0)));
+    ASSERT_THAT(converted_file_1, Eq(converted_dump_filename(base_name_1)));
+    ASSERT_FILE_EXISTS(converted_file_0);
+    ASSERT_FILE_EXISTS(converted_file_1);
+    ASSERT_FILE_EQUAL(text_file_0, converted_file_0);
+    ASSERT_FILE_EQUAL(text_file_1, converted_file_1);
+
+    delete_file(text_file_0);
+    delete_file(text_file_1);
+    delete_file(compressed_file_0);
+    delete_file(compressed_file_1);
+    delete_file(converted_file_0);
+    delete_file(converted_file_1);
+}
+
+TEST_F(DumpAtomCompressTest, compressed_multi_file_with_maxfiles_run1)
+{
+    if (!COMPRESS_BINARY) GTEST_SKIP();
+
+    auto base_name         = "multi_file_maxfiles_run1_*.melt";
+    auto base_name_0       = "multi_file_maxfiles_run1_0.melt";
+    auto base_name_1       = "multi_file_maxfiles_run1_1.melt";
+    auto base_name_2       = "multi_file_maxfiles_run1_2.melt";
+    auto text_file         = text_dump_filename(base_name);
+    auto text_file_0       = text_dump_filename(base_name_0);
+    auto text_file_1       = text_dump_filename(base_name_1);
+    auto text_file_2       = text_dump_filename(base_name_2);
+    auto compressed_file   = compressed_dump_filename(base_name);
+    auto compressed_file_0 = compressed_dump_filename(base_name_0);
+    auto compressed_file_1 = compressed_dump_filename(base_name_1);
+    auto compressed_file_2 = compressed_dump_filename(base_name_2);
+
+    generate_text_and_compressed_dump(text_file, compressed_file, "", "maxfiles 2", 2);
+
+    TearDown();
+
+    ASSERT_FILE_NOT_EXISTS(text_file_0);
+    ASSERT_FILE_EXISTS(text_file_1);
+    ASSERT_FILE_EXISTS(text_file_2);
+    ASSERT_FILE_NOT_EXISTS(compressed_file_0);
+    ASSERT_FILE_EXISTS(compressed_file_1);
+    ASSERT_FILE_EXISTS(compressed_file_2);
+
+    auto converted_file_1 = convert_compressed_to_text(compressed_file_1);
+    auto converted_file_2 = convert_compressed_to_text(compressed_file_2);
+
+    ASSERT_THAT(converted_file_1, Eq(converted_dump_filename(base_name_1)));
+    ASSERT_THAT(converted_file_2, Eq(converted_dump_filename(base_name_2)));
+    ASSERT_FILE_EXISTS(converted_file_1);
+    ASSERT_FILE_EXISTS(converted_file_2);
+    ASSERT_FILE_EQUAL(text_file_1, converted_file_1);
+    ASSERT_FILE_EQUAL(text_file_2, converted_file_2);
+
+    delete_file(text_file_1);
+    delete_file(text_file_2);
+    delete_file(compressed_file_1);
+    delete_file(compressed_file_2);
+    delete_file(converted_file_1);
+    delete_file(converted_file_2);
+}
+
+TEST_F(DumpAtomCompressTest, compressed_with_units_run0)
+{
+    if (!COMPRESS_BINARY) GTEST_SKIP();
+
+    auto base_name       = "with_units_run0.melt";
+    auto text_file       = text_dump_filename(base_name);
+    auto compressed_file = compressed_dump_filename(base_name);
+
+    generate_text_and_compressed_dump(text_file, compressed_file, "", "scale no units yes", 0);
+
+    TearDown();
+
+    ASSERT_FILE_EXISTS(text_file);
+    ASSERT_FILE_EXISTS(compressed_file);
+
+    auto converted_file = convert_compressed_to_text(compressed_file);
+
+    ASSERT_FILE_EXISTS(converted_file);
+    ASSERT_FILE_EQUAL(text_file, converted_file);
+    delete_file(text_file);
+    delete_file(compressed_file);
+    delete_file(converted_file);
+}
+
+TEST_F(DumpAtomCompressTest, compressed_with_time_run0)
+{
+    if (!COMPRESS_BINARY) GTEST_SKIP();
+
+    auto base_name       = "with_time_run0.melt";
+    auto text_file       = text_dump_filename(base_name);
+    auto compressed_file = compressed_dump_filename(base_name);
+
+    generate_text_and_compressed_dump(text_file, compressed_file, "", "scale no time yes", 0);
+
+    TearDown();
+
+    ASSERT_FILE_EXISTS(text_file);
+    ASSERT_FILE_EXISTS(compressed_file);
+
+    auto converted_file = convert_compressed_to_text(compressed_file);
+
+    ASSERT_FILE_EXISTS(converted_file);
+    ASSERT_FILE_EQUAL(text_file, converted_file);
+    delete_file(text_file);
+    delete_file(compressed_file);
+    delete_file(converted_file);
+}
+
+TEST_F(DumpAtomCompressTest, compressed_triclinic_run0)
+{
+    if (!COMPRESS_BINARY) GTEST_SKIP();
+
+    auto base_name       = "tri_run0.melt";
+    auto text_file       = text_dump_filename(base_name);
+    auto compressed_file = compressed_dump_filename(base_name);
+
+    enable_triclinic();
+    generate_text_and_compressed_dump(text_file, compressed_file, "", "", 0);
+
+    TearDown();
+
+    ASSERT_FILE_EXISTS(text_file);
+    ASSERT_FILE_EXISTS(compressed_file);
+
+    auto converted_file = convert_compressed_to_text(compressed_file);
+
+    ASSERT_FILE_EXISTS(converted_file);
+    ASSERT_FILE_EQUAL(text_file, converted_file);
+    delete_file(text_file);
+    delete_file(compressed_file);
+    delete_file(converted_file);
+}
+
+TEST_F(DumpAtomCompressTest, compressed_triclinic_with_units_run0)
+{
+    if (!COMPRESS_BINARY) GTEST_SKIP();
+
+    auto base_name       = "tri_with_units_run0.melt";
+    auto text_file       = text_dump_filename(base_name);
+    auto compressed_file = compressed_dump_filename(base_name);
+
+    enable_triclinic();
+    generate_text_and_compressed_dump(text_file, compressed_file, "", "scale no units yes", 0);
+
+    TearDown();
+
+    ASSERT_FILE_EXISTS(text_file);
+    ASSERT_FILE_EXISTS(compressed_file);
+
+    auto converted_file = convert_compressed_to_text(compressed_file);
+
+    ASSERT_FILE_EXISTS(converted_file);
+    ASSERT_FILE_EQUAL(text_file, converted_file);
+    delete_file(text_file);
+    delete_file(compressed_file);
+    delete_file(converted_file);
+}
+
+TEST_F(DumpAtomCompressTest, compressed_triclinic_with_time_run0)
+{
+    if (!COMPRESS_BINARY) GTEST_SKIP();
+
+    auto base_name       = "tri_with_time_run0.melt";
+    auto text_file       = text_dump_filename(base_name);
+    auto compressed_file = compressed_dump_filename(base_name);
+
+    enable_triclinic();
+    generate_text_and_compressed_dump(text_file, compressed_file, "", "scale no time yes", 0);
+
+    TearDown();
+
+    ASSERT_FILE_EXISTS(text_file);
+    ASSERT_FILE_EXISTS(compressed_file);
+
+    auto converted_file = convert_compressed_to_text(compressed_file);
+
+    ASSERT_FILE_EXISTS(converted_file);
+    ASSERT_FILE_EQUAL(text_file, converted_file);
+    delete_file(text_file);
+    delete_file(compressed_file);
+    delete_file(converted_file);
+}
+
+TEST_F(DumpAtomCompressTest, compressed_triclinic_with_image_run0)
+{
+    if (!COMPRESS_BINARY) GTEST_SKIP();
+
+    auto base_name       = "tri_with_image_run0.melt";
+    auto text_file       = text_dump_filename(base_name);
+    auto compressed_file = compressed_dump_filename(base_name);
+
+    enable_triclinic();
+    generate_text_and_compressed_dump(text_file, compressed_file, "", "image yes", 0);
+
+    TearDown();
+
+    ASSERT_FILE_EXISTS(text_file);
+    ASSERT_FILE_EXISTS(compressed_file);
+
+    auto converted_file = convert_compressed_to_text(compressed_file);
+
+    ASSERT_FILE_EXISTS(converted_file);
+    ASSERT_FILE_EQUAL(text_file, converted_file);
+    delete_file(text_file);
+    delete_file(compressed_file);
+    delete_file(converted_file);
+}
+
+TEST_F(DumpAtomCompressTest, compressed_modify_bad_param)
+{
+    if (compression_style != "atom/gz") GTEST_SKIP();
+
+    BEGIN_HIDE_OUTPUT();
+    command(fmt::format("dump id1 all {} 1 {}", compression_style, compressed_dump_filename("modify_bad_param_run0_*.melt")));
+    END_HIDE_OUTPUT();
+
+    TEST_FAILURE(".*ERROR: Illegal dump_modify command: compression level must in the range of.*",
+        command("dump_modify id1 compression_level 12");
+    );
+}
+
+TEST_F(DumpAtomCompressTest, compressed_modify_multi_bad_param)
+{
+    if (compression_style != "atom/gz") GTEST_SKIP();
+
+    BEGIN_HIDE_OUTPUT();
+    command(fmt::format("dump id1 all {} 1 {}", compression_style, compressed_dump_filename("modify_multi_bad_param_run0_*.melt")));
+    END_HIDE_OUTPUT();
+
+    TEST_FAILURE(".*ERROR: Illegal dump_modify command: compression level must in the range of.*",
+        command("dump_modify id1 pad 3 compression_level 12");
+    );
+}
+
+TEST_F(DumpAtomCompressTest, compressed_modify_clevel_run0)
+{
+    if (!COMPRESS_BINARY) GTEST_SKIP();
+
+    auto base_name       = "modify_clevel_run0.melt";
+    auto text_file       = text_dump_filename(base_name);
+    auto compressed_file = compressed_dump_filename(base_name);
+
+    generate_text_and_compressed_dump(text_file, compressed_file, "", "", "", "compression_level 3", 0);
+
+    TearDown();
+
+    ASSERT_FILE_EXISTS(text_file);
+    ASSERT_FILE_EXISTS(compressed_file);
+
+    auto converted_file = convert_compressed_to_text(compressed_file);
+
+    ASSERT_THAT(converted_file, Eq(converted_dump_filename(base_name)));
+    ASSERT_FILE_EXISTS(converted_file);
+    ASSERT_FILE_EQUAL(text_file, converted_file);
+    delete_file(text_file);
+    delete_file(compressed_file);
+    delete_file(converted_file);
+}
diff --git a/unittest/formats/test_dump_atom_gz.cpp b/unittest/formats/test_dump_atom_gz.cpp
deleted file mode 100644
index c8f2eb500c..0000000000
--- a/unittest/formats/test_dump_atom_gz.cpp
+++ /dev/null
@@ -1,277 +0,0 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   https://lammps.sandia.gov/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#include "../testing/core.h"
-#include "../testing/systems/melt.h"
-#include "../testing/utils.h"
-#include "fmt/format.h"
-#include "utils.h"
-#include "gmock/gmock.h"
-#include "gtest/gtest.h"
-
-#include <string>
-
-char *GZIP_BINARY = nullptr;
-
-using ::testing::Eq;
-
-class DumpAtomGZTest : public MeltTest {
-    std::string dump_style = "atom";
-
-public:
-    void enable_triclinic()
-    {
-        if (!verbose) ::testing::internal::CaptureStdout();
-        command("change_box all triclinic");
-        if (!verbose) ::testing::internal::GetCapturedStdout();
-    }
-
-    void generate_dump(std::string dump_file, std::string dump_modify_options, int ntimesteps)
-    {
-        if (!verbose) ::testing::internal::CaptureStdout();
-        command(fmt::format("dump id all {} 1 {}", dump_style, dump_file));
-
-        if (!dump_modify_options.empty()) {
-            command(fmt::format("dump_modify id {}", dump_modify_options));
-        }
-
-        command(fmt::format("run {}", ntimesteps));
-        if (!verbose) ::testing::internal::GetCapturedStdout();
-    }
-
-    void generate_text_and_compressed_dump(std::string text_file, std::string compressed_file,
-                                           std::string compression_style,
-                                           std::string dump_modify_options, int ntimesteps)
-    {
-        if (!verbose) ::testing::internal::CaptureStdout();
-        command(fmt::format("dump id0 all {} 1 {}", dump_style, text_file));
-        command(fmt::format("dump id1 all {} 1 {}", compression_style, compressed_file));
-
-        if (!dump_modify_options.empty()) {
-            command(fmt::format("dump_modify id0 {}", dump_modify_options));
-            command(fmt::format("dump_modify id1 {}", dump_modify_options));
-        }
-
-        command(fmt::format("run {}", ntimesteps));
-        if (!verbose) ::testing::internal::GetCapturedStdout();
-    }
-
-    std::string convert_compressed_to_text(std::string compressed_file)
-    {
-        if (!verbose) ::testing::internal::CaptureStdout();
-        std::string converted_file = compressed_file.substr(0, compressed_file.find_last_of('.'));
-        std::string cmdline =
-            fmt::format("{} -d -c {} > {}", GZIP_BINARY, compressed_file, converted_file);
-        system(cmdline.c_str());
-        if (!verbose) ::testing::internal::GetCapturedStdout();
-        return converted_file;
-    }
-};
-
-//-------------------------------------------------------------------------------------------------
-// GZ compressed files
-//-------------------------------------------------------------------------------------------------
-
-TEST_F(DumpAtomGZTest, compressed_run0)
-{
-    if (!GZIP_BINARY) GTEST_SKIP();
-
-    auto text_file       = "dump_gz_text_run0.melt";
-    auto compressed_file = "dump_gz_compressed_run0.melt.gz";
-
-    generate_text_and_compressed_dump(text_file, compressed_file, "atom/gz", "", 0);
-
-    TearDown();
-
-    ASSERT_FILE_EXISTS(text_file);
-    ASSERT_FILE_EXISTS(compressed_file);
-
-    auto converted_file = convert_compressed_to_text(compressed_file);
-
-    ASSERT_THAT(converted_file, Eq("dump_gz_compressed_run0.melt"));
-    ASSERT_FILE_EXISTS(converted_file);
-    ASSERT_FILE_EQUAL(text_file, converted_file);
-    delete_file(text_file);
-    delete_file(compressed_file);
-    delete_file(converted_file);
-}
-
-TEST_F(DumpAtomGZTest, compressed_with_units_run0)
-{
-    if (!GZIP_BINARY) GTEST_SKIP();
-
-    auto text_file       = "dump_gz_text_with_units_run0.melt";
-    auto compressed_file = "dump_gz_compressed_with_units_run0.melt.gz";
-
-    generate_text_and_compressed_dump(text_file, compressed_file, "atom/gz", "scale no units yes",
-                                      0);
-
-    TearDown();
-
-    ASSERT_FILE_EXISTS(text_file);
-    ASSERT_FILE_EXISTS(compressed_file);
-
-    auto converted_file = convert_compressed_to_text(compressed_file);
-
-    ASSERT_FILE_EXISTS(converted_file);
-    ASSERT_FILE_EQUAL(text_file, converted_file);
-    delete_file(text_file);
-    delete_file(compressed_file);
-    delete_file(converted_file);
-}
-
-TEST_F(DumpAtomGZTest, compressed_with_time_run0)
-{
-    if (!GZIP_BINARY) GTEST_SKIP();
-
-    auto text_file       = "dump_gz_text_with_time_run0.melt";
-    auto compressed_file = "dump_gz_compressed_with_time_run0.melt.gz";
-
-    generate_text_and_compressed_dump(text_file, compressed_file, "atom/gz", "scale no time yes",
-                                      0);
-
-    TearDown();
-
-    ASSERT_FILE_EXISTS(text_file);
-    ASSERT_FILE_EXISTS(compressed_file);
-
-    auto converted_file = convert_compressed_to_text(compressed_file);
-
-    ASSERT_FILE_EXISTS(converted_file);
-    ASSERT_FILE_EQUAL(text_file, converted_file);
-    delete_file(text_file);
-    delete_file(compressed_file);
-    delete_file(converted_file);
-}
-
-TEST_F(DumpAtomGZTest, compressed_triclinic_run0)
-{
-    if (!GZIP_BINARY) GTEST_SKIP();
-
-    auto text_file       = "dump_gz_text_tri_run0.melt";
-    auto compressed_file = "dump_gz_compressed_tri_run0.melt.gz";
-
-    enable_triclinic();
-    generate_text_and_compressed_dump(text_file, compressed_file, "atom/gz", "", 0);
-
-    TearDown();
-
-    ASSERT_FILE_EXISTS(text_file);
-    ASSERT_FILE_EXISTS(compressed_file);
-
-    auto converted_file = convert_compressed_to_text(compressed_file);
-
-    ASSERT_FILE_EXISTS(converted_file);
-    ASSERT_FILE_EQUAL(text_file, converted_file);
-    delete_file(text_file);
-    delete_file(compressed_file);
-    delete_file(converted_file);
-}
-
-TEST_F(DumpAtomGZTest, compressed_triclinic_with_units_run0)
-{
-    if (!GZIP_BINARY) GTEST_SKIP();
-
-    auto text_file       = "dump_gz_text_tri_with_units_run0.melt";
-    auto compressed_file = "dump_gz_compressed_tri_with_units_run0.melt.gz";
-
-    enable_triclinic();
-    generate_text_and_compressed_dump(text_file, compressed_file, "atom/gz", "scale no units yes",
-                                      0);
-
-    TearDown();
-
-    ASSERT_FILE_EXISTS(text_file);
-    ASSERT_FILE_EXISTS(compressed_file);
-
-    auto converted_file = convert_compressed_to_text(compressed_file);
-
-    ASSERT_FILE_EXISTS(converted_file);
-    ASSERT_FILE_EQUAL(text_file, converted_file);
-    delete_file(text_file);
-    delete_file(compressed_file);
-    delete_file(converted_file);
-}
-
-TEST_F(DumpAtomGZTest, compressed_triclinic_with_time_run0)
-{
-    if (!GZIP_BINARY) GTEST_SKIP();
-
-    auto text_file       = "dump_gz_text_tri_with_time_run0.melt";
-    auto compressed_file = "dump_gz_compressed_tri_with_time_run0.melt.gz";
-
-    enable_triclinic();
-    generate_text_and_compressed_dump(text_file, compressed_file, "atom/gz", "scale no time yes",
-                                      0);
-
-    TearDown();
-
-    ASSERT_FILE_EXISTS(text_file);
-    ASSERT_FILE_EXISTS(compressed_file);
-
-    auto converted_file = convert_compressed_to_text(compressed_file);
-
-    ASSERT_FILE_EXISTS(converted_file);
-    ASSERT_FILE_EQUAL(text_file, converted_file);
-    delete_file(text_file);
-    delete_file(compressed_file);
-    delete_file(converted_file);
-}
-
-TEST_F(DumpAtomGZTest, compressed_triclinic_with_image_run0)
-{
-    if (!GZIP_BINARY) GTEST_SKIP();
-
-    auto text_file       = "dump_gz_text_tri_with_image_run0.melt";
-    auto compressed_file = "dump_gz_compressed_tri_with_image_run0.melt.gz";
-
-    enable_triclinic();
-    generate_text_and_compressed_dump(text_file, compressed_file, "atom/gz", "image yes", 0);
-
-    TearDown();
-
-    ASSERT_FILE_EXISTS(text_file);
-    ASSERT_FILE_EXISTS(compressed_file);
-
-    auto converted_file = convert_compressed_to_text(compressed_file);
-
-    ASSERT_FILE_EXISTS(converted_file);
-    ASSERT_FILE_EQUAL(text_file, converted_file);
-    delete_file(text_file);
-    delete_file(compressed_file);
-    delete_file(converted_file);
-}
-
-int main(int argc, char **argv)
-{
-    MPI_Init(&argc, &argv);
-    ::testing::InitGoogleMock(&argc, argv);
-
-    // handle arguments passed via environment variable
-    if (const char *var = getenv("TEST_ARGS")) {
-        std::vector<std::string> env = utils::split_words(var);
-        for (auto arg : env) {
-            if (arg == "-v") {
-                verbose = true;
-            }
-        }
-    }
-
-    GZIP_BINARY = getenv("GZIP_BINARY");
-
-    if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true;
-
-    int rv = RUN_ALL_TESTS();
-    MPI_Finalize();
-    return rv;
-}
diff --git a/unittest/formats/test_dump_atom_zstd.cpp b/unittest/formats/test_dump_atom_zstd.cpp
deleted file mode 100644
index 41c2fd3c79..0000000000
--- a/unittest/formats/test_dump_atom_zstd.cpp
+++ /dev/null
@@ -1,284 +0,0 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   https://lammps.sandia.gov/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#include "../testing/core.h"
-#include "../testing/systems/melt.h"
-#include "../testing/utils.h"
-#include "fmt/format.h"
-#include "utils.h"
-#include "gmock/gmock.h"
-#include "gtest/gtest.h"
-
-#include <string>
-
-char *ZSTD_BINARY = nullptr;
-
-using ::testing::Eq;
-
-class DumpAtomZSTDTest : public MeltTest {
-    std::string dump_style = "atom";
-
-public:
-    void enable_triclinic()
-    {
-        if (!verbose) ::testing::internal::CaptureStdout();
-        command("change_box all triclinic");
-        if (!verbose) ::testing::internal::GetCapturedStdout();
-    }
-
-    void generate_dump(std::string dump_file, std::string dump_modify_options, int ntimesteps)
-    {
-        if (!verbose) ::testing::internal::CaptureStdout();
-        command(fmt::format("dump id all {} 1 {}", dump_style, dump_file));
-
-        if (!dump_modify_options.empty()) {
-            command(fmt::format("dump_modify id {}", dump_modify_options));
-        }
-
-        command(fmt::format("run {}", ntimesteps));
-        if (!verbose) ::testing::internal::GetCapturedStdout();
-    }
-
-    void generate_text_and_compressed_dump(std::string text_file, std::string compressed_file,
-                                           std::string compression_style,
-                                           std::string dump_modify_options, int ntimesteps)
-    {
-        if (!verbose) ::testing::internal::CaptureStdout();
-        command(fmt::format("dump id0 all {} 1 {}", dump_style, text_file));
-        command(fmt::format("dump id1 all {} 1 {}", compression_style, compressed_file));
-
-        if (!dump_modify_options.empty()) {
-            command(fmt::format("dump_modify id0 {}", dump_modify_options));
-            command(fmt::format("dump_modify id1 {}", dump_modify_options));
-        }
-
-        command(fmt::format("run {}", ntimesteps));
-        if (!verbose) ::testing::internal::GetCapturedStdout();
-    }
-
-    std::string convert_compressed_to_text(std::string compressed_file)
-    {
-        if (!verbose) ::testing::internal::CaptureStdout();
-        std::string converted_file = compressed_file.substr(0, compressed_file.find_last_of('.'));
-        std::string cmdline =
-            fmt::format("{} -d -c {} > {}", ZSTD_BINARY, compressed_file, converted_file);
-        system(cmdline.c_str());
-        if (!verbose) ::testing::internal::GetCapturedStdout();
-        return converted_file;
-    }
-};
-
-//-------------------------------------------------------------------------------------------------
-// ZSTD compressed files
-//-------------------------------------------------------------------------------------------------
-
-TEST_F(DumpAtomZSTDTest, compressed_run0)
-{
-    if (!ZSTD_BINARY) GTEST_SKIP();
-
-    auto text_file       = "dump_zstd_text_run0.melt";
-    auto compressed_file = "dump_zstd_compressed_run0.melt.zst";
-
-    generate_text_and_compressed_dump(text_file, compressed_file, "atom/zstd", "", 0);
-
-    // make sure file is closed
-    TearDown();
-
-    ASSERT_FILE_EXISTS(text_file);
-    ASSERT_FILE_EXISTS(compressed_file);
-
-    auto converted_file = convert_compressed_to_text(compressed_file);
-
-    ASSERT_THAT(converted_file, Eq("dump_zstd_compressed_run0.melt"));
-    ASSERT_FILE_EXISTS(converted_file);
-    ASSERT_FILE_EQUAL(text_file, converted_file);
-    delete_file(text_file);
-    delete_file(compressed_file);
-    delete_file(converted_file);
-}
-
-TEST_F(DumpAtomZSTDTest, compressed_with_units_run0)
-{
-    if (!ZSTD_BINARY) GTEST_SKIP();
-
-    auto text_file       = "dump_zstd_text_with_units_run0.melt";
-    auto compressed_file = "dump_zstd_compressed_with_units_run0.melt.zst";
-
-    generate_text_and_compressed_dump(text_file, compressed_file, "atom/zstd", "scale no units yes",
-                                      0);
-
-    // make sure file is closed
-    TearDown();
-
-    ASSERT_FILE_EXISTS(text_file);
-    ASSERT_FILE_EXISTS(compressed_file);
-
-    auto converted_file = convert_compressed_to_text(compressed_file);
-
-    ASSERT_FILE_EXISTS(converted_file);
-    ASSERT_FILE_EQUAL(text_file, converted_file);
-    delete_file(text_file);
-    delete_file(compressed_file);
-    delete_file(converted_file);
-}
-
-TEST_F(DumpAtomZSTDTest, compressed_with_time_run0)
-{
-    if (!ZSTD_BINARY) GTEST_SKIP();
-
-    auto text_file       = "dump_zstd_text_with_time_run0.melt";
-    auto compressed_file = "dump_zstd_compressed_with_time_run0.melt.zst";
-
-    generate_text_and_compressed_dump(text_file, compressed_file, "atom/zstd", "scale no time yes",
-                                      0);
-
-    // make sure file is closed
-    TearDown();
-
-    ASSERT_FILE_EXISTS(text_file);
-    ASSERT_FILE_EXISTS(compressed_file);
-
-    auto converted_file = convert_compressed_to_text(compressed_file);
-
-    ASSERT_FILE_EXISTS(converted_file);
-    ASSERT_FILE_EQUAL(text_file, converted_file);
-    delete_file(text_file);
-    delete_file(compressed_file);
-    delete_file(converted_file);
-}
-
-TEST_F(DumpAtomZSTDTest, compressed_triclinic_run0)
-{
-    if (!ZSTD_BINARY) GTEST_SKIP();
-
-    auto text_file       = "dump_zstd_text_tri_run0.melt";
-    auto compressed_file = "dump_zstd_compressed_tri_run0.melt.zst";
-
-    enable_triclinic();
-    generate_text_and_compressed_dump(text_file, compressed_file, "atom/zstd", "", 0);
-
-    // make sure file is closed
-    TearDown();
-
-    ASSERT_FILE_EXISTS(text_file);
-    ASSERT_FILE_EXISTS(compressed_file);
-
-    auto converted_file = convert_compressed_to_text(compressed_file);
-
-    ASSERT_FILE_EXISTS(converted_file);
-    ASSERT_FILE_EQUAL(text_file, converted_file);
-    delete_file(text_file);
-    delete_file(compressed_file);
-    delete_file(converted_file);
-}
-
-TEST_F(DumpAtomZSTDTest, compressed_triclinic_with_units_run0)
-{
-    if (!ZSTD_BINARY) GTEST_SKIP();
-
-    auto text_file       = "dump_zstd_text_tri_with_units_run0.melt";
-    auto compressed_file = "dump_zstd_compressed_tri_with_units_run0.melt.zst";
-
-    enable_triclinic();
-    generate_text_and_compressed_dump(text_file, compressed_file, "atom/zstd", "scale no units yes",
-                                      0);
-
-    // make sure file is closed
-    TearDown();
-
-    ASSERT_FILE_EXISTS(text_file);
-    ASSERT_FILE_EXISTS(compressed_file);
-
-    auto converted_file = convert_compressed_to_text(compressed_file);
-
-    ASSERT_FILE_EXISTS(converted_file);
-    ASSERT_FILE_EQUAL(text_file, converted_file);
-    delete_file(text_file);
-    delete_file(compressed_file);
-    delete_file(converted_file);
-}
-
-TEST_F(DumpAtomZSTDTest, compressed_triclinic_with_time_run0)
-{
-    if (!ZSTD_BINARY) GTEST_SKIP();
-
-    auto text_file       = "dump_zstd_text_tri_with_time_run0.melt";
-    auto compressed_file = "dump_zstd_compressed_tri_with_time_run0.melt.zst";
-
-    enable_triclinic();
-    generate_text_and_compressed_dump(text_file, compressed_file, "atom/zstd", "scale no time yes",
-                                      0);
-
-    // make sure file is closed
-    TearDown();
-
-    ASSERT_FILE_EXISTS(text_file);
-    ASSERT_FILE_EXISTS(compressed_file);
-
-    auto converted_file = convert_compressed_to_text(compressed_file);
-
-    ASSERT_FILE_EXISTS(converted_file);
-    ASSERT_FILE_EQUAL(text_file, converted_file);
-    delete_file(text_file);
-    delete_file(compressed_file);
-    delete_file(converted_file);
-}
-
-TEST_F(DumpAtomZSTDTest, compressed_triclinic_with_image_run0)
-{
-    if (!ZSTD_BINARY) GTEST_SKIP();
-
-    auto text_file       = "dump_zstd_text_tri_with_image_run0.melt";
-    auto compressed_file = "dump_zstd_compressed_tri_with_image_run0.melt.zst";
-
-    enable_triclinic();
-    generate_text_and_compressed_dump(text_file, compressed_file, "atom/zstd", "image yes", 0);
-
-    // make sure file is closed
-    TearDown();
-
-    ASSERT_FILE_EXISTS(text_file);
-    ASSERT_FILE_EXISTS(compressed_file);
-
-    auto converted_file = convert_compressed_to_text(compressed_file);
-
-    ASSERT_FILE_EXISTS(converted_file);
-    ASSERT_FILE_EQUAL(text_file, converted_file);
-    delete_file(text_file);
-    delete_file(compressed_file);
-    delete_file(converted_file);
-}
-
-int main(int argc, char **argv)
-{
-    MPI_Init(&argc, &argv);
-    ::testing::InitGoogleMock(&argc, argv);
-
-    // handle arguments passed via environment variable
-    if (const char *var = getenv("TEST_ARGS")) {
-        std::vector<std::string> env = utils::split_words(var);
-        for (auto arg : env) {
-            if (arg == "-v") {
-                verbose = true;
-            }
-        }
-    }
-
-    ZSTD_BINARY = getenv("ZSTD_BINARY");
-
-    if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true;
-
-    int rv = RUN_ALL_TESTS();
-    MPI_Finalize();
-    return rv;
-}
diff --git a/unittest/formats/test_dump_cfg.cpp b/unittest/formats/test_dump_cfg.cpp
index a7f331a0d0..b8f879de6f 100644
--- a/unittest/formats/test_dump_cfg.cpp
+++ b/unittest/formats/test_dump_cfg.cpp
@@ -21,6 +21,8 @@
 
 using ::testing::Eq;
 
+bool verbose = false;
+
 class DumpCfgTest : public MeltTest {
     std::string dump_style = "cfg";
 
@@ -28,7 +30,7 @@ public:
     void generate_dump(std::string dump_file, std::string fields, std::string dump_modify_options,
                        int ntimesteps)
     {
-        if (!verbose) ::testing::internal::CaptureStdout();
+        BEGIN_HIDE_OUTPUT();
         command(fmt::format("dump id all {} 1 {} {}", dump_style, dump_file, fields));
 
         if (!dump_modify_options.empty()) {
@@ -36,7 +38,7 @@ public:
         }
 
         command(fmt::format("run {}", ntimesteps));
-        if (!verbose) ::testing::internal::GetCapturedStdout();
+        END_HIDE_OUTPUT();
     }
 };
 
@@ -52,9 +54,9 @@ TEST_F(DumpCfgTest, require_multifile)
     auto fields =
         "mass type xs ys zs id proc procp1 x y z ix iy iz xu yu zu xsu ysu zsu vx vy vz fx fy fz";
 
-    if (!verbose) ::testing::internal::CaptureStdout();
+    BEGIN_HIDE_OUTPUT();
     command(fmt::format("dump id all cfg 1 {} {}", dump_file, fields));
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    END_HIDE_OUTPUT();
 
     TEST_FAILURE(".*Dump cfg requires one snapshot per file.*", command("run 0"););
 }
diff --git a/unittest/formats/test_dump_cfg_compressed.cpp b/unittest/formats/test_dump_cfg_compressed.cpp
new file mode 100644
index 0000000000..20f902091b
--- /dev/null
+++ b/unittest/formats/test_dump_cfg_compressed.cpp
@@ -0,0 +1,283 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://lammps.sandia.gov/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "../testing/utils.h"
+#include "compressed_dump_test.h"
+#include "fmt/format.h"
+#include "utils.h"
+#include "gmock/gmock.h"
+#include "gtest/gtest.h"
+
+#include <string>
+
+
+using ::testing::Eq;
+
+class DumpCfgCompressTest : public CompressedDumpTest {
+public:
+    DumpCfgCompressTest() : CompressedDumpTest("cfg") {
+    }
+};
+
+//-------------------------------------------------------------------------------------------------
+// compressed files
+//-------------------------------------------------------------------------------------------------
+
+TEST_F(DumpCfgCompressTest, compressed_run0)
+{
+    if (!COMPRESS_BINARY) GTEST_SKIP();
+
+    auto base_name        = "run*.melt.cfg";
+    auto text_files       = text_dump_filename(base_name);
+    auto compressed_files = compressed_dump_filename(base_name);
+
+    auto base_name_0       = "run0.melt.cfg";
+    auto text_file_0       = text_dump_filename(base_name_0);
+    auto compressed_file_0 = compressed_dump_filename(base_name_0);
+    auto fields            = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz";
+
+    if(compression_style == "cfg/zstd") {
+        generate_text_and_compressed_dump(text_files, compressed_files, fields, fields, "", "checksum yes", 0);
+    } else {
+        generate_text_and_compressed_dump(text_files, compressed_files, fields, "", 0);
+    }
+
+    TearDown();
+
+    ASSERT_FILE_EXISTS(text_file_0);
+    ASSERT_FILE_EXISTS(compressed_file_0);
+
+    auto converted_file_0 = convert_compressed_to_text(compressed_file_0);
+
+    ASSERT_FILE_EXISTS(converted_file_0);
+    ASSERT_FILE_EQUAL(text_file_0, converted_file_0);
+    delete_file(text_file_0);
+    delete_file(compressed_file_0);
+    delete_file(converted_file_0);
+}
+
+TEST_F(DumpCfgCompressTest, compressed_unwrap_run0)
+{
+    if (!COMPRESS_BINARY) GTEST_SKIP();
+
+    auto base_name        = "unwrap_run*.melt.cfg";
+    auto text_files       = text_dump_filename(base_name);
+    auto compressed_files = compressed_dump_filename(base_name);
+
+    auto base_name_0       = "unwrap_run0.melt.cfg";
+    auto text_file_0       = text_dump_filename(base_name_0);
+    auto compressed_file_0 = compressed_dump_filename(base_name_0);
+    auto fields            = "mass type xsu ysu zsu id proc procp1 x y z ix iy iz vx vy vz fx fy fz";
+
+    generate_text_and_compressed_dump(text_files, compressed_files, fields, "", 0);
+
+    TearDown();
+
+    ASSERT_FILE_EXISTS(text_file_0);
+    ASSERT_FILE_EXISTS(compressed_file_0);
+
+    auto converted_file_0 = convert_compressed_to_text(compressed_file_0);
+
+    ASSERT_FILE_EXISTS(converted_file_0);
+    ASSERT_FILE_EQUAL(text_file_0, converted_file_0);
+    delete_file(text_file_0);
+    delete_file(compressed_file_0);
+    delete_file(converted_file_0);
+}
+
+TEST_F(DumpCfgCompressTest, compressed_multi_file_run1)
+{
+    if (!COMPRESS_BINARY) GTEST_SKIP();
+
+    auto base_name         = "multi_file_run1_*.melt.cfg";
+    auto base_name_0       = "multi_file_run1_0.melt.cfg";
+    auto base_name_1       = "multi_file_run1_1.melt.cfg";
+    auto text_file         = text_dump_filename(base_name);
+    auto text_file_0       = text_dump_filename(base_name_0);
+    auto text_file_1       = text_dump_filename(base_name_1);
+    auto compressed_file   = compressed_dump_filename(base_name);
+    auto compressed_file_0 = compressed_dump_filename(base_name_0);
+    auto compressed_file_1 = compressed_dump_filename(base_name_1);
+    auto fields            = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz";
+
+    if(compression_style == "cfg/zstd") {
+        generate_text_and_compressed_dump(text_file, compressed_file, fields, fields, "", "checksum no", 1);
+    } else {
+        generate_text_and_compressed_dump(text_file, compressed_file, fields, "", 1);
+    }
+
+    TearDown();
+
+    auto converted_file_0 = convert_compressed_to_text(compressed_file_0);
+    auto converted_file_1 = convert_compressed_to_text(compressed_file_1);
+
+    ASSERT_THAT(converted_file_0, Eq(converted_dump_filename(base_name_0)));
+    ASSERT_THAT(converted_file_1, Eq(converted_dump_filename(base_name_1)));
+    ASSERT_FILE_EXISTS(converted_file_0);
+    ASSERT_FILE_EXISTS(converted_file_1);
+    ASSERT_FILE_EQUAL(text_file_0, converted_file_0);
+    ASSERT_FILE_EQUAL(text_file_1, converted_file_1);
+
+    delete_file(text_file_0);
+    delete_file(text_file_1);
+    delete_file(compressed_file_0);
+    delete_file(compressed_file_1);
+    delete_file(converted_file_0);
+    delete_file(converted_file_1);
+}
+
+TEST_F(DumpCfgCompressTest, compressed_multi_file_with_pad_run1)
+{
+    if (!COMPRESS_BINARY) GTEST_SKIP();
+
+    auto base_name         = "multi_file_pad_run1_*.melt.cfg";
+    auto base_name_0       = "multi_file_pad_run1_000.melt.cfg";
+    auto base_name_1       = "multi_file_pad_run1_001.melt.cfg";
+    auto text_file         = text_dump_filename(base_name);
+    auto text_file_0       = text_dump_filename(base_name_0);
+    auto text_file_1       = text_dump_filename(base_name_1);
+    auto compressed_file   = compressed_dump_filename(base_name);
+    auto compressed_file_0 = compressed_dump_filename(base_name_0);
+    auto compressed_file_1 = compressed_dump_filename(base_name_1);
+    auto fields            = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz";
+
+    generate_text_and_compressed_dump(text_file, compressed_file, fields, "pad 3", 1);
+
+    TearDown();
+
+    ASSERT_FILE_EXISTS(text_file_0);
+    ASSERT_FILE_EXISTS(text_file_1);
+    ASSERT_FILE_EXISTS(compressed_file_0);
+    ASSERT_FILE_EXISTS(compressed_file_1);
+
+    auto converted_file_0 = convert_compressed_to_text(compressed_file_0);
+    auto converted_file_1 = convert_compressed_to_text(compressed_file_1);
+
+    ASSERT_THAT(converted_file_0, Eq(converted_dump_filename(base_name_0)));
+    ASSERT_THAT(converted_file_1, Eq(converted_dump_filename(base_name_1)));
+    ASSERT_FILE_EXISTS(converted_file_0);
+    ASSERT_FILE_EXISTS(converted_file_1);
+    ASSERT_FILE_EQUAL(text_file_0, converted_file_0);
+    ASSERT_FILE_EQUAL(text_file_1, converted_file_1);
+
+    delete_file(text_file_0);
+    delete_file(text_file_1);
+    delete_file(compressed_file_0);
+    delete_file(compressed_file_1);
+    delete_file(converted_file_0);
+    delete_file(converted_file_1);
+}
+
+TEST_F(DumpCfgCompressTest, compressed_multi_file_with_maxfiles_run1)
+{
+    if (!COMPRESS_BINARY) GTEST_SKIP();
+
+    auto base_name         = "multi_file_maxfiles_run1_*.melt.cfg";
+    auto base_name_0       = "multi_file_maxfiles_run1_0.melt.cfg";
+    auto base_name_1       = "multi_file_maxfiles_run1_1.melt.cfg";
+    auto base_name_2       = "multi_file_maxfiles_run1_2.melt.cfg";
+    auto text_file         = text_dump_filename(base_name);
+    auto text_file_0       = text_dump_filename(base_name_0);
+    auto text_file_1       = text_dump_filename(base_name_1);
+    auto text_file_2       = text_dump_filename(base_name_2);
+    auto compressed_file   = compressed_dump_filename(base_name);
+    auto compressed_file_0 = compressed_dump_filename(base_name_0);
+    auto compressed_file_1 = compressed_dump_filename(base_name_1);
+    auto compressed_file_2 = compressed_dump_filename(base_name_2);
+    auto fields            = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz";
+
+    generate_text_and_compressed_dump(text_file, compressed_file, fields, "maxfiles 2", 2);
+
+    TearDown();
+
+    ASSERT_FILE_NOT_EXISTS(text_file_0);
+    ASSERT_FILE_EXISTS(text_file_1);
+    ASSERT_FILE_EXISTS(text_file_2);
+    ASSERT_FILE_NOT_EXISTS(compressed_file_0);
+    ASSERT_FILE_EXISTS(compressed_file_1);
+    ASSERT_FILE_EXISTS(compressed_file_2);
+
+    auto converted_file_1 = convert_compressed_to_text(compressed_file_1);
+    auto converted_file_2 = convert_compressed_to_text(compressed_file_2);
+
+    ASSERT_THAT(converted_file_1, Eq(converted_dump_filename(base_name_1)));
+    ASSERT_THAT(converted_file_2, Eq(converted_dump_filename(base_name_2)));
+    ASSERT_FILE_EXISTS(converted_file_1);
+    ASSERT_FILE_EXISTS(converted_file_2);
+    ASSERT_FILE_EQUAL(text_file_1, converted_file_1);
+    ASSERT_FILE_EQUAL(text_file_2, converted_file_2);
+
+    delete_file(text_file_1);
+    delete_file(text_file_2);
+    delete_file(compressed_file_1);
+    delete_file(compressed_file_2);
+    delete_file(converted_file_1);
+    delete_file(converted_file_2);
+}
+
+TEST_F(DumpCfgCompressTest, compressed_modify_bad_param)
+{
+    if (compression_style != "cfg/gz") GTEST_SKIP();
+
+    auto fields            = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz";
+    BEGIN_HIDE_OUTPUT();
+    command(fmt::format("dump id1 all {} 1 {} {}", compression_style, compressed_dump_filename("modify_bad_param_run0_*.melt.cfg"), fields));
+    END_HIDE_OUTPUT();
+
+    TEST_FAILURE(".*ERROR: Illegal dump_modify command: compression level must in the range of.*",
+        command("dump_modify id1 compression_level 12");
+    );
+}
+
+TEST_F(DumpCfgCompressTest, compressed_modify_multi_bad_param)
+{
+    if (compression_style != "cfg/gz") GTEST_SKIP();
+
+    auto fields            = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz";
+    BEGIN_HIDE_OUTPUT();
+    command(fmt::format("dump id1 all {} 1 {} {}", compression_style, compressed_dump_filename("modify_multi_bad_param_run0_*.melt.cfg"), fields));
+    END_HIDE_OUTPUT();
+
+    TEST_FAILURE(".*ERROR: Illegal dump_modify command: compression level must in the range of.*",
+        command("dump_modify id1 pad 3 compression_level 12");
+    );
+}
+
+TEST_F(DumpCfgCompressTest, compressed_modify_clevel_run0)
+{
+    if (!COMPRESS_BINARY) GTEST_SKIP();
+
+    auto base_name         = "modify_clevel_run*.melt.cfg";
+    auto base_name_0       = "modify_clevel_run0.melt.cfg";
+    auto text_file         = text_dump_filename(base_name);
+    auto compressed_file   = compressed_dump_filename(base_name);
+    auto text_file_0       = text_dump_filename(base_name_0);
+    auto compressed_file_0 = compressed_dump_filename(base_name_0);
+    auto fields            = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz";
+
+    generate_text_and_compressed_dump(text_file, compressed_file, fields, fields, "", "compression_level 3", 0);
+
+    TearDown();
+
+    ASSERT_FILE_EXISTS(text_file_0);
+    ASSERT_FILE_EXISTS(compressed_file_0);
+
+    auto converted_file_0 = convert_compressed_to_text(compressed_file);
+
+    ASSERT_THAT(converted_file_0, Eq(converted_dump_filename(base_name)));
+    ASSERT_FILE_EXISTS(converted_file_0);
+    ASSERT_FILE_EQUAL(text_file_0, converted_file_0);
+    delete_file(text_file_0);
+    delete_file(compressed_file_0);
+    delete_file(converted_file_0);
+}
diff --git a/unittest/formats/test_dump_cfg_gz.cpp b/unittest/formats/test_dump_cfg_gz.cpp
deleted file mode 100644
index ced307dc0a..0000000000
--- a/unittest/formats/test_dump_cfg_gz.cpp
+++ /dev/null
@@ -1,133 +0,0 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   https://lammps.sandia.gov/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#include "../testing/core.h"
-#include "../testing/systems/melt.h"
-#include "../testing/utils.h"
-#include "fmt/format.h"
-#include "utils.h"
-#include "gmock/gmock.h"
-#include "gtest/gtest.h"
-
-char *GZIP_BINARY = nullptr;
-
-using ::testing::Eq;
-
-class DumpCfgGZTest : public MeltTest {
-    std::string dump_style = "cfg";
-
-public:
-    void generate_text_and_compressed_dump(std::string text_file, std::string compressed_file,
-                                           std::string compression_style, std::string fields,
-                                           std::string dump_modify_options, int ntimesteps)
-    {
-        if (!verbose) ::testing::internal::CaptureStdout();
-        command(fmt::format("dump id0 all {} 1 {} {}", dump_style, text_file, fields));
-        command(fmt::format("dump id1 all {} 1 {} {}", compression_style, compressed_file, fields));
-
-        if (!dump_modify_options.empty()) {
-            command(fmt::format("dump_modify id0 {}", dump_modify_options));
-            command(fmt::format("dump_modify id1 {}", dump_modify_options));
-        }
-
-        command(fmt::format("run {}", ntimesteps));
-        if (!verbose) ::testing::internal::GetCapturedStdout();
-    }
-
-    std::string convert_compressed_to_text(std::string compressed_file)
-    {
-        if (!verbose) ::testing::internal::CaptureStdout();
-        std::string converted_file = compressed_file.substr(0, compressed_file.find_last_of('.'));
-        std::string cmdline =
-            fmt::format("{} -d -c {} > {}", GZIP_BINARY, compressed_file, converted_file);
-        system(cmdline.c_str());
-        if (!verbose) ::testing::internal::GetCapturedStdout();
-        return converted_file;
-    }
-};
-
-TEST_F(DumpCfgGZTest, compressed_run0)
-{
-    if (!GZIP_BINARY) GTEST_SKIP();
-
-    auto text_files       = "dump_cfg_gz_text_run*.melt.cfg";
-    auto compressed_files = "dump_cfg_gz_compressed_run*.melt.cfg.gz";
-    auto text_file        = "dump_cfg_gz_text_run0.melt.cfg";
-    auto compressed_file  = "dump_cfg_gz_compressed_run0.melt.cfg.gz";
-    auto fields           = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz";
-
-    generate_text_and_compressed_dump(text_files, compressed_files, "cfg/gz", fields, "", 0);
-
-    TearDown();
-
-    ASSERT_FILE_EXISTS(text_file);
-    ASSERT_FILE_EXISTS(compressed_file);
-
-    auto converted_file = convert_compressed_to_text(compressed_file);
-
-    ASSERT_FILE_EXISTS(converted_file);
-    ASSERT_FILE_EQUAL(text_file, converted_file);
-    delete_file(text_file);
-    delete_file(compressed_file);
-    delete_file(converted_file);
-}
-
-TEST_F(DumpCfgGZTest, compressed_unwrap_run0)
-{
-    if (!GZIP_BINARY) GTEST_SKIP();
-
-    auto text_files       = "dump_cfg_unwrap_gz_text_run*.melt.cfg";
-    auto compressed_files = "dump_cfg_unwrap_gz_compressed_run*.melt.cfg.gz";
-    auto text_file        = "dump_cfg_unwrap_gz_text_run0.melt.cfg";
-    auto compressed_file  = "dump_cfg_unwrap_gz_compressed_run0.melt.cfg.gz";
-    auto fields           = "mass type xsu ysu zsu id proc procp1 x y z ix iy iz vx vy vz fx fy fz";
-
-    generate_text_and_compressed_dump(text_files, compressed_files, "cfg/gz", fields, "", 0);
-
-    TearDown();
-
-    ASSERT_FILE_EXISTS(text_file);
-    ASSERT_FILE_EXISTS(compressed_file);
-
-    auto converted_file = convert_compressed_to_text(compressed_file);
-
-    ASSERT_FILE_EXISTS(converted_file);
-    ASSERT_FILE_EQUAL(text_file, converted_file);
-    delete_file(text_file);
-    delete_file(compressed_file);
-    delete_file(converted_file);
-}
-
-int main(int argc, char **argv)
-{
-    MPI_Init(&argc, &argv);
-    ::testing::InitGoogleMock(&argc, argv);
-
-    // handle arguments passed via environment variable
-    if (const char *var = getenv("TEST_ARGS")) {
-        std::vector<std::string> env = utils::split_words(var);
-        for (auto arg : env) {
-            if (arg == "-v") {
-                verbose = true;
-            }
-        }
-    }
-
-    GZIP_BINARY = getenv("GZIP_BINARY");
-
-    if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true;
-
-    int rv = RUN_ALL_TESTS();
-    MPI_Finalize();
-    return rv;
-}
diff --git a/unittest/formats/test_dump_cfg_zstd.cpp b/unittest/formats/test_dump_cfg_zstd.cpp
deleted file mode 100644
index c13a3d5eaf..0000000000
--- a/unittest/formats/test_dump_cfg_zstd.cpp
+++ /dev/null
@@ -1,133 +0,0 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   https://lammps.sandia.gov/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#include "../testing/core.h"
-#include "../testing/systems/melt.h"
-#include "../testing/utils.h"
-#include "fmt/format.h"
-#include "utils.h"
-#include "gmock/gmock.h"
-#include "gtest/gtest.h"
-
-char *ZSTD_BINARY = nullptr;
-
-using ::testing::Eq;
-
-class DumpCfgZstdTest : public MeltTest {
-    std::string dump_style = "cfg";
-
-public:
-    void generate_text_and_compressed_dump(std::string text_file, std::string compressed_file,
-                                           std::string compression_style, std::string fields,
-                                           std::string dump_modify_options, int ntimesteps)
-    {
-        if (!verbose) ::testing::internal::CaptureStdout();
-        command(fmt::format("dump id0 all {} 1 {} {}", dump_style, text_file, fields));
-        command(fmt::format("dump id1 all {} 1 {} {}", compression_style, compressed_file, fields));
-
-        if (!dump_modify_options.empty()) {
-            command(fmt::format("dump_modify id0 {}", dump_modify_options));
-            command(fmt::format("dump_modify id1 {}", dump_modify_options));
-        }
-
-        command(fmt::format("run {}", ntimesteps));
-        if (!verbose) ::testing::internal::GetCapturedStdout();
-    }
-
-    std::string convert_compressed_to_text(std::string compressed_file)
-    {
-        if (!verbose) ::testing::internal::CaptureStdout();
-        std::string converted_file = compressed_file.substr(0, compressed_file.find_last_of('.'));
-        std::string cmdline =
-            fmt::format("{} -d -c {} > {}", ZSTD_BINARY, compressed_file, converted_file);
-        system(cmdline.c_str());
-        if (!verbose) ::testing::internal::GetCapturedStdout();
-        return converted_file;
-    }
-};
-
-TEST_F(DumpCfgZstdTest, compressed_run0)
-{
-    if (!ZSTD_BINARY) GTEST_SKIP();
-
-    auto text_files       = "dump_cfg_zstd_text_run*.melt.cfg";
-    auto compressed_files = "dump_cfg_zstd_compressed_run*.melt.cfg.zst";
-    auto text_file        = "dump_cfg_zstd_text_run0.melt.cfg";
-    auto compressed_file  = "dump_cfg_zstd_compressed_run0.melt.cfg.zst";
-    auto fields           = "mass type xs ys zs id proc procp1 x y z ix iy iz vx vy vz fx fy fz";
-
-    generate_text_and_compressed_dump(text_files, compressed_files, "cfg/zstd", fields, "", 0);
-
-    TearDown();
-
-    ASSERT_FILE_EXISTS(text_file);
-    ASSERT_FILE_EXISTS(compressed_file);
-
-    auto converted_file = convert_compressed_to_text(compressed_file);
-
-    ASSERT_FILE_EXISTS(converted_file);
-    ASSERT_FILE_EQUAL(text_file, converted_file);
-    delete_file(text_file);
-    delete_file(compressed_file);
-    delete_file(converted_file);
-}
-
-TEST_F(DumpCfgZstdTest, compressed_unwrap_run0)
-{
-    if (!ZSTD_BINARY) GTEST_SKIP();
-
-    auto text_files       = "dump_cfg_unwrap_zstd_text_run*.melt.cfg";
-    auto compressed_files = "dump_cfg_unwrap_zstd_compressed_run*.melt.cfg.zst";
-    auto text_file        = "dump_cfg_unwrap_zstd_text_run0.melt.cfg";
-    auto compressed_file  = "dump_cfg_unwrap_zstd_compressed_run0.melt.cfg.zst";
-    auto fields           = "mass type xsu ysu zsu id proc procp1 x y z ix iy iz vx vy vz fx fy fz";
-
-    generate_text_and_compressed_dump(text_files, compressed_files, "cfg/zstd", fields, "", 0);
-
-    TearDown();
-
-    ASSERT_FILE_EXISTS(text_file);
-    ASSERT_FILE_EXISTS(compressed_file);
-
-    auto converted_file = convert_compressed_to_text(compressed_file);
-
-    ASSERT_FILE_EXISTS(converted_file);
-    ASSERT_FILE_EQUAL(text_file, converted_file);
-    delete_file(text_file);
-    delete_file(compressed_file);
-    delete_file(converted_file);
-}
-
-int main(int argc, char **argv)
-{
-    MPI_Init(&argc, &argv);
-    ::testing::InitGoogleMock(&argc, argv);
-
-    // handle arguments passed via environment variable
-    if (const char *var = getenv("TEST_ARGS")) {
-        std::vector<std::string> env = utils::split_words(var);
-        for (auto arg : env) {
-            if (arg == "-v") {
-                verbose = true;
-            }
-        }
-    }
-
-    ZSTD_BINARY = getenv("ZSTD_BINARY");
-
-    if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true;
-
-    int rv = RUN_ALL_TESTS();
-    MPI_Finalize();
-    return rv;
-}
diff --git a/unittest/formats/test_dump_custom.cpp b/unittest/formats/test_dump_custom.cpp
index dee27d9f0d..f8a55bb2fb 100644
--- a/unittest/formats/test_dump_custom.cpp
+++ b/unittest/formats/test_dump_custom.cpp
@@ -15,6 +15,8 @@
 #include "../testing/systems/melt.h"
 #include "../testing/utils.h"
 #include "fmt/format.h"
+#include "output.h"
+#include "thermo.h"
 #include "utils.h"
 #include "gmock/gmock.h"
 #include "gtest/gtest.h"
@@ -22,6 +24,7 @@
 using ::testing::Eq;
 
 char *BINARY2TXT_BINARY = nullptr;
+bool verbose            = false;
 
 class DumpCustomTest : public MeltTest {
     std::string dump_style = "custom";
@@ -29,30 +32,37 @@ class DumpCustomTest : public MeltTest {
 public:
     void enable_triclinic()
     {
-        if (!verbose) ::testing::internal::CaptureStdout();
+        BEGIN_HIDE_OUTPUT();
         command("change_box all triclinic");
-        if (!verbose) ::testing::internal::GetCapturedStdout();
+        END_HIDE_OUTPUT();
     }
 
     void generate_dump(std::string dump_file, std::string fields, std::string dump_modify_options,
                        int ntimesteps)
     {
-        if (!verbose) ::testing::internal::CaptureStdout();
+        BEGIN_HIDE_OUTPUT();
         command(fmt::format("dump id all {} 1 {} {}", dump_style, dump_file, fields));
 
         if (!dump_modify_options.empty()) {
             command(fmt::format("dump_modify id {}", dump_modify_options));
         }
 
-        command(fmt::format("run {}", ntimesteps));
-        if (!verbose) ::testing::internal::GetCapturedStdout();
+        command(fmt::format("run {} post no", ntimesteps));
+        END_HIDE_OUTPUT();
+    }
+
+    void continue_dump(int ntimesteps)
+    {
+        BEGIN_HIDE_OUTPUT();
+        command(fmt::format("run {} pre no post no", ntimesteps));
+        END_HIDE_OUTPUT();
     }
 
     void generate_text_and_binary_dump(std::string text_file, std::string binary_file,
                                        std::string fields, std::string dump_modify_options,
                                        int ntimesteps)
     {
-        if (!verbose) ::testing::internal::CaptureStdout();
+        BEGIN_HIDE_OUTPUT();
         command(fmt::format("dump id0 all {} 1 {} {}", dump_style, text_file, fields));
         command(fmt::format("dump id1 all {} 1 {} {}", dump_style, binary_file, fields));
 
@@ -61,16 +71,16 @@ public:
             command(fmt::format("dump_modify id1 {}", dump_modify_options));
         }
 
-        command(fmt::format("run {}", ntimesteps));
-        if (!verbose) ::testing::internal::GetCapturedStdout();
+        command(fmt::format("run {} post no", ntimesteps));
+        END_HIDE_OUTPUT();
     }
 
     std::string convert_binary_to_text(std::string binary_file)
     {
-        if (!verbose) ::testing::internal::CaptureStdout();
+        BEGIN_HIDE_OUTPUT();
         std::string cmdline = fmt::format("{} {}", BINARY2TXT_BINARY, binary_file);
         system(cmdline.c_str());
-        if (!verbose) ::testing::internal::GetCapturedStdout();
+        END_HIDE_OUTPUT();
         return fmt::format("{}.txt", binary_file);
     }
 };
@@ -112,9 +122,9 @@ TEST_F(DumpCustomTest, thresh_run0)
 
 TEST_F(DumpCustomTest, compute_run0)
 {
-    if (!verbose) ::testing::internal::CaptureStdout();
+    BEGIN_HIDE_OUTPUT();
     command("compute comp all property/atom x y z");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    END_HIDE_OUTPUT();
 
     auto dump_file = "dump_custom_compute_run0.melt";
     auto fields    = "id type x y z c_comp[1] c_comp[2] c_comp[3]";
@@ -133,9 +143,9 @@ TEST_F(DumpCustomTest, compute_run0)
 
 TEST_F(DumpCustomTest, fix_run0)
 {
-    if (!verbose) ::testing::internal::CaptureStdout();
+    BEGIN_HIDE_OUTPUT();
     command("fix numdiff all numdiff 1 0.0001");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    END_HIDE_OUTPUT();
 
     auto dump_file = "dump_custom_compute_run0.melt";
     auto fields    = "id x y z f_numdiff[1] f_numdiff[2] f_numdiff[3]";
@@ -154,10 +164,10 @@ TEST_F(DumpCustomTest, fix_run0)
 
 TEST_F(DumpCustomTest, custom_run0)
 {
-    if (!verbose) ::testing::internal::CaptureStdout();
+    BEGIN_HIDE_OUTPUT();
     command("fix prop all property/atom i_flag1 d_flag2");
     command("compute 1 all property/atom i_flag1 d_flag2");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    END_HIDE_OUTPUT();
 
     auto dump_file = "dump_custom_custom_run0.melt";
     auto fields    = "id x y z i_flag1 d_flag2";
@@ -241,10 +251,10 @@ TEST_F(DumpCustomTest, binary_triclinic_run1)
 
 TEST_F(DumpCustomTest, with_variable_run1)
 {
-    if (!verbose) ::testing::internal::CaptureStdout();
+    BEGIN_HIDE_OUTPUT();
     command("compute         1 all property/atom proc");
     command("variable        p atom (c_1%10)+1");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    END_HIDE_OUTPUT();
 
     auto dump_file = "dump_custom_with_variable_run1.melt";
     auto fields    = "id type x y z v_p";
@@ -261,6 +271,64 @@ TEST_F(DumpCustomTest, with_variable_run1)
     delete_file(dump_file);
 }
 
+TEST_F(DumpCustomTest, run1plus1)
+{
+    auto dump_file = "dump_custom_run1plus1.melt";
+    auto fields    = "id type x y z";
+
+    generate_dump(dump_file, fields, "units yes", 1);
+
+    ASSERT_FILE_EXISTS(dump_file);
+    auto lines = read_lines(dump_file);
+    ASSERT_EQ(lines.size(), 84);
+    continue_dump(1);
+    ASSERT_FILE_EXISTS(dump_file);
+    lines = read_lines(dump_file);
+    ASSERT_EQ(lines.size(), 125);
+    delete_file(dump_file);
+}
+
+TEST_F(DumpCustomTest, run2)
+{
+    auto dump_file = "dump_custom_run2.melt";
+    auto fields    = "id type x y z";
+    generate_dump(dump_file, fields, "", 2);
+
+    ASSERT_FILE_EXISTS(dump_file);
+    ASSERT_EQ(count_lines(dump_file), 123);
+    delete_file(dump_file);
+}
+
+TEST_F(DumpCustomTest, rerun)
+{
+    auto dump_file = "dump_rerun.melt";
+    auto fields    = "id type xs ys zs";
+
+    HIDE_OUTPUT([&] {
+        command("fix 1 all nve");
+    });
+    generate_dump(dump_file, fields, "format float %20.15g", 1);
+    double pe_1, pe_2, pe_rerun;
+    lmp->output->thermo->evaluate_keyword("pe", &pe_1);
+    ASSERT_FILE_EXISTS(dump_file);
+    ASSERT_EQ(count_lines(dump_file), 82);
+    continue_dump(1);
+    lmp->output->thermo->evaluate_keyword("pe", &pe_2);
+    ASSERT_FILE_EXISTS(dump_file);
+    ASSERT_EQ(count_lines(dump_file), 123);
+    HIDE_OUTPUT([&] {
+        command(fmt::format("rerun {} first 1 last 1 every 1 post no dump x y z", dump_file));
+    });
+    lmp->output->thermo->evaluate_keyword("pe", &pe_rerun);
+    ASSERT_DOUBLE_EQ(pe_1, pe_rerun);
+    HIDE_OUTPUT([&] {
+        command(fmt::format("rerun {} first 2 last 2 every 1 post yes dump x y z", dump_file));
+    });
+    lmp->output->thermo->evaluate_keyword("pe", &pe_rerun);
+    ASSERT_DOUBLE_EQ(pe_2, pe_rerun);
+    delete_file(dump_file);
+}
+
 int main(int argc, char **argv)
 {
     MPI_Init(&argc, &argv);
diff --git a/unittest/formats/test_dump_custom_compressed.cpp b/unittest/formats/test_dump_custom_compressed.cpp
new file mode 100644
index 0000000000..fb70206590
--- /dev/null
+++ b/unittest/formats/test_dump_custom_compressed.cpp
@@ -0,0 +1,266 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://lammps.sandia.gov/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "../testing/utils.h"
+#include "compressed_dump_test.h"
+#include "fmt/format.h"
+#include "utils.h"
+#include "gmock/gmock.h"
+#include "gtest/gtest.h"
+
+#include <string>
+
+
+using ::testing::Eq;
+
+class DumpCustomCompressTest : public CompressedDumpTest {
+public:
+    DumpCustomCompressTest() : CompressedDumpTest("custom") {
+    }
+};
+
+TEST_F(DumpCustomCompressTest, compressed_run1)
+{
+    if (!COMPRESS_BINARY) GTEST_SKIP();
+
+    auto base_name       = "custom_run1.melt";
+    auto text_file       = text_dump_filename(base_name);
+    auto compressed_file = compressed_dump_filename(base_name);
+    auto fields = "id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz";
+
+    if(compression_style == "custom/zstd") {
+        generate_text_and_compressed_dump(text_file, compressed_file, fields, fields, "units yes", "units yes checksum yes", 1);
+    } else {
+        generate_text_and_compressed_dump(text_file, compressed_file, fields, "units yes", 1);
+    }
+
+    TearDown();
+
+    ASSERT_FILE_EXISTS(text_file);
+    ASSERT_FILE_EXISTS(compressed_file);
+
+    auto converted_file = convert_compressed_to_text(compressed_file);
+
+    ASSERT_FILE_EXISTS(converted_file);
+    ASSERT_FILE_EQUAL(text_file, converted_file);
+    delete_file(text_file);
+    delete_file(compressed_file);
+    delete_file(converted_file);
+}
+
+TEST_F(DumpCustomCompressTest, compressed_triclinic_run1)
+{
+    if (!COMPRESS_BINARY) GTEST_SKIP();
+
+    auto base_name       = "custom_tri_run1.melt";
+    auto text_file       = text_dump_filename(base_name);
+    auto compressed_file = compressed_dump_filename(base_name);
+    auto fields          = "id type proc x y z xs ys zs xsu ysu zsu vx vy vz fx fy fz";
+
+    enable_triclinic();
+
+    generate_text_and_compressed_dump(text_file, compressed_file, fields, "units yes", 1);
+
+    TearDown();
+
+    ASSERT_FILE_EXISTS(text_file);
+    ASSERT_FILE_EXISTS(compressed_file);
+
+    auto converted_file = convert_compressed_to_text(compressed_file);
+
+    ASSERT_FILE_EXISTS(converted_file);
+    ASSERT_FILE_EQUAL(text_file, converted_file);
+    delete_file(text_file);
+    delete_file(compressed_file);
+    delete_file(converted_file);
+}
+
+TEST_F(DumpCustomCompressTest, compressed_multi_file_run1)
+{
+    if (!COMPRESS_BINARY) GTEST_SKIP();
+
+    auto base_name         = "multi_file_run1_*.melt.custom";
+    auto base_name_0       = "multi_file_run1_0.melt.custom";
+    auto base_name_1       = "multi_file_run1_1.melt.custom";
+    auto text_file         = text_dump_filename(base_name);
+    auto text_file_0       = text_dump_filename(base_name_0);
+    auto text_file_1       = text_dump_filename(base_name_1);
+    auto compressed_file   = compressed_dump_filename(base_name);
+    auto compressed_file_0 = compressed_dump_filename(base_name_0);
+    auto compressed_file_1 = compressed_dump_filename(base_name_1);
+    auto fields = "id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz";
+
+    if(compression_style == "custom/zstd") {
+        generate_text_and_compressed_dump(text_file, compressed_file, fields, fields, "", "checksum no", 1);
+    } else {
+        generate_text_and_compressed_dump(text_file, compressed_file, fields, "", 1);
+    }
+
+    TearDown();
+
+    auto converted_file_0 = convert_compressed_to_text(compressed_file_0);
+    auto converted_file_1 = convert_compressed_to_text(compressed_file_1);
+
+    ASSERT_THAT(converted_file_0, Eq(converted_dump_filename(base_name_0)));
+    ASSERT_THAT(converted_file_1, Eq(converted_dump_filename(base_name_1)));
+    ASSERT_FILE_EXISTS(converted_file_0);
+    ASSERT_FILE_EXISTS(converted_file_1);
+    ASSERT_FILE_EQUAL(text_file_0, converted_file_0);
+    ASSERT_FILE_EQUAL(text_file_1, converted_file_1);
+
+    delete_file(text_file_0);
+    delete_file(text_file_1);
+    delete_file(compressed_file_0);
+    delete_file(compressed_file_1);
+    delete_file(converted_file_0);
+    delete_file(converted_file_1);
+}
+
+TEST_F(DumpCustomCompressTest, compressed_multi_file_with_pad_run1)
+{
+    if (!COMPRESS_BINARY) GTEST_SKIP();
+
+    auto base_name         = "multi_file_pad_run1_*.melt.custom";
+    auto base_name_0       = "multi_file_pad_run1_000.melt.custom";
+    auto base_name_1       = "multi_file_pad_run1_001.melt.custom";
+    auto text_file         = text_dump_filename(base_name);
+    auto text_file_0       = text_dump_filename(base_name_0);
+    auto text_file_1       = text_dump_filename(base_name_1);
+    auto compressed_file   = compressed_dump_filename(base_name);
+    auto compressed_file_0 = compressed_dump_filename(base_name_0);
+    auto compressed_file_1 = compressed_dump_filename(base_name_1);
+    auto fields = "id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz";
+
+    generate_text_and_compressed_dump(text_file, compressed_file, fields, "pad 3", 1);
+
+    TearDown();
+
+    ASSERT_FILE_EXISTS(text_file_0);
+    ASSERT_FILE_EXISTS(text_file_1);
+    ASSERT_FILE_EXISTS(compressed_file_0);
+    ASSERT_FILE_EXISTS(compressed_file_1);
+
+    auto converted_file_0 = convert_compressed_to_text(compressed_file_0);
+    auto converted_file_1 = convert_compressed_to_text(compressed_file_1);
+
+    ASSERT_THAT(converted_file_0, Eq(converted_dump_filename(base_name_0)));
+    ASSERT_THAT(converted_file_1, Eq(converted_dump_filename(base_name_1)));
+    ASSERT_FILE_EXISTS(converted_file_0);
+    ASSERT_FILE_EXISTS(converted_file_1);
+    ASSERT_FILE_EQUAL(text_file_0, converted_file_0);
+    ASSERT_FILE_EQUAL(text_file_1, converted_file_1);
+
+    delete_file(text_file_0);
+    delete_file(text_file_1);
+    delete_file(compressed_file_0);
+    delete_file(compressed_file_1);
+    delete_file(converted_file_0);
+    delete_file(converted_file_1);
+}
+
+TEST_F(DumpCustomCompressTest, compressed_multi_file_with_maxfiles_run1)
+{
+    if (!COMPRESS_BINARY) GTEST_SKIP();
+
+    auto base_name         = "multi_file_maxfiles_run1_*.melt.custom";
+    auto base_name_0       = "multi_file_maxfiles_run1_0.melt.custom";
+    auto base_name_1       = "multi_file_maxfiles_run1_1.melt.custom";
+    auto base_name_2       = "multi_file_maxfiles_run1_2.melt.custom";
+    auto text_file         = text_dump_filename(base_name);
+    auto text_file_0       = text_dump_filename(base_name_0);
+    auto text_file_1       = text_dump_filename(base_name_1);
+    auto text_file_2       = text_dump_filename(base_name_2);
+    auto compressed_file   = compressed_dump_filename(base_name);
+    auto compressed_file_0 = compressed_dump_filename(base_name_0);
+    auto compressed_file_1 = compressed_dump_filename(base_name_1);
+    auto compressed_file_2 = compressed_dump_filename(base_name_2);
+    auto fields = "id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz";
+
+    generate_text_and_compressed_dump(text_file, compressed_file, fields, "maxfiles 2", 2);
+
+    TearDown();
+
+    ASSERT_FILE_NOT_EXISTS(text_file_0);
+    ASSERT_FILE_EXISTS(text_file_1);
+    ASSERT_FILE_EXISTS(text_file_2);
+    ASSERT_FILE_NOT_EXISTS(compressed_file_0);
+    ASSERT_FILE_EXISTS(compressed_file_1);
+    ASSERT_FILE_EXISTS(compressed_file_2);
+
+    auto converted_file_1 = convert_compressed_to_text(compressed_file_1);
+    auto converted_file_2 = convert_compressed_to_text(compressed_file_2);
+
+    ASSERT_THAT(converted_file_1, Eq(converted_dump_filename(base_name_1)));
+    ASSERT_THAT(converted_file_2, Eq(converted_dump_filename(base_name_2)));
+    ASSERT_FILE_EXISTS(converted_file_1);
+    ASSERT_FILE_EXISTS(converted_file_2);
+    ASSERT_FILE_EQUAL(text_file_1, converted_file_1);
+    ASSERT_FILE_EQUAL(text_file_2, converted_file_2);
+
+    delete_file(text_file_1);
+    delete_file(text_file_2);
+    delete_file(compressed_file_1);
+    delete_file(compressed_file_2);
+    delete_file(converted_file_1);
+    delete_file(converted_file_2);
+}
+
+TEST_F(DumpCustomCompressTest, compressed_modify_bad_param)
+{
+    if (compression_style != "custom/gz") GTEST_SKIP();
+
+    auto fields = "id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz";
+    command(fmt::format("dump id1 all {} 1 {} {}", compression_style, compressed_dump_filename("modify_bad_param_run0_*.melt.custom"), fields));
+
+    TEST_FAILURE(".*ERROR: Illegal dump_modify command: compression level must in the range of.*",
+        command("dump_modify id1 compression_level 12");
+    );
+}
+
+TEST_F(DumpCustomCompressTest, compressed_modify_multi_bad_param)
+{
+    if (compression_style != "custom/gz") GTEST_SKIP();
+
+    auto fields = "id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz";
+    command(fmt::format("dump id1 all {} 1 {} {}", compression_style, compressed_dump_filename("modify_multi_bad_param_run0_*.melt.custom"), fields));
+
+    TEST_FAILURE(".*ERROR: Illegal dump_modify command: compression level must in the range of.*",
+        command("dump_modify id1 pad 3 compression_level 12");
+    );
+}
+
+TEST_F(DumpCustomCompressTest, compressed_modify_clevel_run0)
+{
+    if (!COMPRESS_BINARY) GTEST_SKIP();
+
+    auto base_name       = "modify_clevel_run0.melt.custom";
+    auto text_file       = text_dump_filename(base_name);
+    auto compressed_file = compressed_dump_filename(base_name);
+
+    auto fields = "id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz";
+    generate_text_and_compressed_dump(text_file, compressed_file, fields, fields, "", "compression_level 3", 0);
+
+    TearDown();
+
+    ASSERT_FILE_EXISTS(text_file);
+    ASSERT_FILE_EXISTS(compressed_file);
+
+    auto converted_file = convert_compressed_to_text(compressed_file);
+
+    ASSERT_THAT(converted_file, Eq(converted_dump_filename(base_name)));
+    ASSERT_FILE_EXISTS(converted_file);
+    ASSERT_FILE_EQUAL(text_file, converted_file);
+    delete_file(text_file);
+    delete_file(compressed_file);
+    delete_file(converted_file);
+}
diff --git a/unittest/formats/test_dump_custom_gz.cpp b/unittest/formats/test_dump_custom_gz.cpp
deleted file mode 100644
index 67c9b535aa..0000000000
--- a/unittest/formats/test_dump_custom_gz.cpp
+++ /dev/null
@@ -1,154 +0,0 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   https://lammps.sandia.gov/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#include "../testing/core.h"
-#include "../testing/systems/melt.h"
-#include "../testing/utils.h"
-#include "fmt/format.h"
-#include "utils.h"
-#include "gmock/gmock.h"
-#include "gtest/gtest.h"
-
-using ::testing::Eq;
-
-char *GZIP_BINARY = nullptr;
-
-class DumpCustomGZTest : public MeltTest {
-    std::string dump_style = "custom";
-
-public:
-    void enable_triclinic()
-    {
-        if (!verbose) ::testing::internal::CaptureStdout();
-        command("change_box all triclinic");
-        if (!verbose) ::testing::internal::GetCapturedStdout();
-    }
-
-    void generate_dump(std::string dump_file, std::string fields, std::string dump_modify_options,
-                       int ntimesteps)
-    {
-        if (!verbose) ::testing::internal::CaptureStdout();
-        command(fmt::format("dump id all {} 1 {} {}", dump_style, dump_file, fields));
-
-        if (!dump_modify_options.empty()) {
-            command(fmt::format("dump_modify id {}", dump_modify_options));
-        }
-
-        command(fmt::format("run {}", ntimesteps));
-        if (!verbose) ::testing::internal::GetCapturedStdout();
-    }
-
-    void generate_text_and_compressed_dump(std::string text_file, std::string compressed_file,
-                                           std::string compression_style, std::string fields,
-                                           std::string dump_modify_options, int ntimesteps)
-    {
-        if (!verbose) ::testing::internal::CaptureStdout();
-        command(fmt::format("dump id0 all {} 1 {} {}", dump_style, text_file, fields));
-        command(fmt::format("dump id1 all {} 1 {} {}", compression_style, compressed_file, fields));
-
-        if (!dump_modify_options.empty()) {
-            command(fmt::format("dump_modify id0 {}", dump_modify_options));
-            command(fmt::format("dump_modify id1 {}", dump_modify_options));
-        }
-
-        command(fmt::format("run {}", ntimesteps));
-        if (!verbose) ::testing::internal::GetCapturedStdout();
-    }
-
-    std::string convert_compressed_to_text(std::string compressed_file)
-    {
-        if (!verbose) ::testing::internal::CaptureStdout();
-        std::string converted_file = compressed_file.substr(0, compressed_file.find_last_of('.'));
-        std::string cmdline =
-            fmt::format("{} -d -c {} > {}", GZIP_BINARY, compressed_file, converted_file);
-        system(cmdline.c_str());
-        if (!verbose) ::testing::internal::GetCapturedStdout();
-        return converted_file;
-    }
-};
-
-TEST_F(DumpCustomGZTest, compressed_run1)
-{
-    if (!GZIP_BINARY) GTEST_SKIP();
-
-    auto text_file       = "dump_custom_gz_text_run1.melt";
-    auto compressed_file = "dump_custom_gz_compressed_run1.melt.gz";
-    auto fields = "id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz";
-
-    generate_text_and_compressed_dump(text_file, compressed_file, "custom/gz", fields, "units yes",
-                                      1);
-
-    TearDown();
-
-    ASSERT_FILE_EXISTS(text_file);
-    ASSERT_FILE_EXISTS(compressed_file);
-
-    auto converted_file = convert_compressed_to_text(compressed_file);
-
-    ASSERT_FILE_EXISTS(converted_file);
-    ASSERT_FILE_EQUAL(text_file, converted_file);
-    delete_file(text_file);
-    delete_file(compressed_file);
-    delete_file(converted_file);
-}
-
-TEST_F(DumpCustomGZTest, compressed_triclinic_run1)
-{
-    if (!GZIP_BINARY) GTEST_SKIP();
-
-    auto text_file       = "dump_custom_gz_tri_text_run1.melt";
-    auto compressed_file = "dump_custom_gz_tri_compressed_run1.melt.gz";
-    auto fields          = "id type proc x y z xs ys zs xsu ysu zsu vx vy vz fx fy fz";
-
-    enable_triclinic();
-
-    generate_text_and_compressed_dump(text_file, compressed_file, "custom/gz", fields, "units yes",
-                                      1);
-
-    TearDown();
-
-    ASSERT_FILE_EXISTS(text_file);
-    ASSERT_FILE_EXISTS(compressed_file);
-
-    auto converted_file = convert_compressed_to_text(compressed_file);
-
-    ASSERT_FILE_EXISTS(converted_file);
-    ASSERT_FILE_EQUAL(text_file, converted_file);
-    delete_file(text_file);
-    delete_file(compressed_file);
-    delete_file(converted_file);
-}
-
-int main(int argc, char **argv)
-{
-    MPI_Init(&argc, &argv);
-    ::testing::InitGoogleMock(&argc, argv);
-
-    // handle arguments passed via environment variable
-    if (const char *var = getenv("TEST_ARGS")) {
-        std::vector<std::string> env = utils::split_words(var);
-        for (auto arg : env) {
-            if (arg == "-v") {
-                verbose = true;
-            }
-        }
-    }
-
-    GZIP_BINARY = getenv("GZIP_BINARY");
-
-    if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true;
-
-    int rv = RUN_ALL_TESTS();
-    MPI_Finalize();
-    return rv;
-}
diff --git a/unittest/formats/test_dump_custom_zstd.cpp b/unittest/formats/test_dump_custom_zstd.cpp
deleted file mode 100644
index 40328d5592..0000000000
--- a/unittest/formats/test_dump_custom_zstd.cpp
+++ /dev/null
@@ -1,154 +0,0 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   https://lammps.sandia.gov/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#include "../testing/core.h"
-#include "../testing/systems/melt.h"
-#include "../testing/utils.h"
-#include "fmt/format.h"
-#include "utils.h"
-#include "gmock/gmock.h"
-#include "gtest/gtest.h"
-
-using ::testing::Eq;
-
-char *ZSTD_BINARY = nullptr;
-
-class DumpCustomZstdTest : public MeltTest {
-    std::string dump_style = "custom";
-
-public:
-    void enable_triclinic()
-    {
-        if (!verbose) ::testing::internal::CaptureStdout();
-        command("change_box all triclinic");
-        if (!verbose) ::testing::internal::GetCapturedStdout();
-    }
-
-    void generate_dump(std::string dump_file, std::string fields, std::string dump_modify_options,
-                       int ntimesteps)
-    {
-        if (!verbose) ::testing::internal::CaptureStdout();
-        command(fmt::format("dump id all {} 1 {} {}", dump_style, dump_file, fields));
-
-        if (!dump_modify_options.empty()) {
-            command(fmt::format("dump_modify id {}", dump_modify_options));
-        }
-
-        command(fmt::format("run {}", ntimesteps));
-        if (!verbose) ::testing::internal::GetCapturedStdout();
-    }
-
-    void generate_text_and_compressed_dump(std::string text_file, std::string compressed_file,
-                                           std::string compression_style, std::string fields,
-                                           std::string dump_modify_options, int ntimesteps)
-    {
-        if (!verbose) ::testing::internal::CaptureStdout();
-        command(fmt::format("dump id0 all {} 1 {} {}", dump_style, text_file, fields));
-        command(fmt::format("dump id1 all {} 1 {} {}", compression_style, compressed_file, fields));
-
-        if (!dump_modify_options.empty()) {
-            command(fmt::format("dump_modify id0 {}", dump_modify_options));
-            command(fmt::format("dump_modify id1 {}", dump_modify_options));
-        }
-
-        command(fmt::format("run {}", ntimesteps));
-        if (!verbose) ::testing::internal::GetCapturedStdout();
-    }
-
-    std::string convert_compressed_to_text(std::string compressed_file)
-    {
-        if (!verbose) ::testing::internal::CaptureStdout();
-        std::string converted_file = compressed_file.substr(0, compressed_file.find_last_of('.'));
-        std::string cmdline =
-            fmt::format("{} -d -c {} > {}", ZSTD_BINARY, compressed_file, converted_file);
-        system(cmdline.c_str());
-        if (!verbose) ::testing::internal::GetCapturedStdout();
-        return converted_file;
-    }
-};
-
-TEST_F(DumpCustomZstdTest, compressed_run1)
-{
-    if (!ZSTD_BINARY) GTEST_SKIP();
-
-    auto text_file       = "dump_custom_zstd_text_run1.melt";
-    auto compressed_file = "dump_custom_zstd_compressed_run1.melt.zst";
-    auto fields = "id type proc x y z ix iy iz xs ys zs xu yu zu xsu ysu zsu vx vy vz fx fy fz";
-
-    generate_text_and_compressed_dump(text_file, compressed_file, "custom/zstd", fields,
-                                      "units yes", 1);
-
-    TearDown();
-
-    ASSERT_FILE_EXISTS(text_file);
-    ASSERT_FILE_EXISTS(compressed_file);
-
-    auto converted_file = convert_compressed_to_text(compressed_file);
-
-    ASSERT_FILE_EXISTS(converted_file);
-    ASSERT_FILE_EQUAL(text_file, converted_file);
-    delete_file(text_file);
-    delete_file(compressed_file);
-    delete_file(converted_file);
-}
-
-TEST_F(DumpCustomZstdTest, compressed_triclinic_run1)
-{
-    if (!ZSTD_BINARY) GTEST_SKIP();
-
-    auto text_file       = "dump_custom_zstd_tri_text_run1.melt";
-    auto compressed_file = "dump_custom_zstd_tri_compressed_run1.melt.zst";
-    auto fields          = "id type proc x y z xs ys zs xsu ysu zsu vx vy vz fx fy fz";
-
-    enable_triclinic();
-
-    generate_text_and_compressed_dump(text_file, compressed_file, "custom/zstd", fields,
-                                      "units yes", 1);
-
-    TearDown();
-
-    ASSERT_FILE_EXISTS(text_file);
-    ASSERT_FILE_EXISTS(compressed_file);
-
-    auto converted_file = convert_compressed_to_text(compressed_file);
-
-    ASSERT_FILE_EXISTS(converted_file);
-    ASSERT_FILE_EQUAL(text_file, converted_file);
-    delete_file(text_file);
-    delete_file(compressed_file);
-    delete_file(converted_file);
-}
-
-int main(int argc, char **argv)
-{
-    MPI_Init(&argc, &argv);
-    ::testing::InitGoogleMock(&argc, argv);
-
-    // handle arguments passed via environment variable
-    if (const char *var = getenv("TEST_ARGS")) {
-        std::vector<std::string> env = utils::split_words(var);
-        for (auto arg : env) {
-            if (arg == "-v") {
-                verbose = true;
-            }
-        }
-    }
-
-    ZSTD_BINARY = getenv("ZSTD_BINARY");
-
-    if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true;
-
-    int rv = RUN_ALL_TESTS();
-    MPI_Finalize();
-    return rv;
-}
diff --git a/unittest/formats/test_dump_local_compressed.cpp b/unittest/formats/test_dump_local_compressed.cpp
new file mode 100644
index 0000000000..95656071fc
--- /dev/null
+++ b/unittest/formats/test_dump_local_compressed.cpp
@@ -0,0 +1,256 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://lammps.sandia.gov/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "../testing/utils.h"
+#include "compressed_dump_test.h"
+#include "fmt/format.h"
+#include "utils.h"
+#include "gmock/gmock.h"
+#include "gtest/gtest.h"
+
+#include <string>
+
+
+using ::testing::Eq;
+
+class DumpLocalCompressTest : public CompressedDumpTest {
+public:
+    DumpLocalCompressTest() : CompressedDumpTest("local") {
+    }
+
+    void SetUp() override {
+        CompressedDumpTest::SetUp();
+
+        BEGIN_HIDE_OUTPUT();
+        command("compute comp all pair/local dist eng");
+        END_HIDE_OUTPUT();
+    }
+};
+
+TEST_F(DumpLocalCompressTest, compressed_run0)
+{
+    if (!COMPRESS_BINARY) GTEST_SKIP();
+
+    auto base_name         = "run*.melt.local";
+    auto base_name_0       = "run0.melt.local";
+    auto text_files        = text_dump_filename(base_name);
+    auto compressed_files  = compressed_dump_filename(base_name);
+    auto text_file_0       = text_dump_filename(base_name_0);
+    auto compressed_file_0 = compressed_dump_filename(base_name_0);
+    auto fields            = "index c_comp[1]";
+
+    if(compression_style == "local/zstd") {
+        generate_text_and_compressed_dump(text_files, compressed_files, fields, fields, "", "checksum yes", 0);
+    } else {
+        generate_text_and_compressed_dump(text_files, compressed_files, fields, "", 0);
+    }
+
+    TearDown();
+
+    ASSERT_FILE_EXISTS(text_file_0);
+    ASSERT_FILE_EXISTS(compressed_file_0);
+
+    auto converted_file_0 = convert_compressed_to_text(compressed_file_0);
+
+    ASSERT_FILE_EXISTS(converted_file_0);
+    ASSERT_FILE_EQUAL(text_file_0, converted_file_0);
+    delete_file(text_file_0);
+    delete_file(compressed_file_0);
+    delete_file(converted_file_0);
+}
+
+TEST_F(DumpLocalCompressTest, compressed_multi_file_run1)
+{
+    if (!COMPRESS_BINARY) GTEST_SKIP();
+
+    auto base_name         = "multi_file_run1_*.melt.local";
+    auto base_name_0       = "multi_file_run1_0.melt.local";
+    auto base_name_1       = "multi_file_run1_1.melt.local";
+    auto text_file         = text_dump_filename(base_name);
+    auto text_file_0       = text_dump_filename(base_name_0);
+    auto text_file_1       = text_dump_filename(base_name_1);
+    auto compressed_file   = compressed_dump_filename(base_name);
+    auto compressed_file_0 = compressed_dump_filename(base_name_0);
+    auto compressed_file_1 = compressed_dump_filename(base_name_1);
+    auto fields            = "index c_comp[1]";
+
+    if(compression_style == "local/zstd") {
+        generate_text_and_compressed_dump(text_file, compressed_file, fields, fields, "", "checksum no", 1);
+    } else {
+        generate_text_and_compressed_dump(text_file, compressed_file, fields, "", 1);
+    }
+
+    TearDown();
+
+    auto converted_file_0 = convert_compressed_to_text(compressed_file_0);
+    auto converted_file_1 = convert_compressed_to_text(compressed_file_1);
+
+    ASSERT_THAT(converted_file_0, Eq(converted_dump_filename(base_name_0)));
+    ASSERT_THAT(converted_file_1, Eq(converted_dump_filename(base_name_1)));
+    ASSERT_FILE_EXISTS(converted_file_0);
+    ASSERT_FILE_EXISTS(converted_file_1);
+    ASSERT_FILE_EQUAL(text_file_0, converted_file_0);
+    ASSERT_FILE_EQUAL(text_file_1, converted_file_1);
+
+    delete_file(text_file_0);
+    delete_file(text_file_1);
+    delete_file(compressed_file_0);
+    delete_file(compressed_file_1);
+    delete_file(converted_file_0);
+    delete_file(converted_file_1);
+}
+
+TEST_F(DumpLocalCompressTest, compressed_multi_file_with_pad_run1)
+{
+    if (!COMPRESS_BINARY) GTEST_SKIP();
+
+    auto base_name         = "multi_file_pad_run1_*.melt.local";
+    auto base_name_0       = "multi_file_pad_run1_000.melt.local";
+    auto base_name_1       = "multi_file_pad_run1_001.melt.local";
+    auto text_file         = text_dump_filename(base_name);
+    auto text_file_0       = text_dump_filename(base_name_0);
+    auto text_file_1       = text_dump_filename(base_name_1);
+    auto compressed_file   = compressed_dump_filename(base_name);
+    auto compressed_file_0 = compressed_dump_filename(base_name_0);
+    auto compressed_file_1 = compressed_dump_filename(base_name_1);
+    auto fields            = "index c_comp[1]";
+
+    generate_text_and_compressed_dump(text_file, compressed_file, fields, "pad 3", 1);
+
+    TearDown();
+
+    ASSERT_FILE_EXISTS(text_file_0);
+    ASSERT_FILE_EXISTS(text_file_1);
+    ASSERT_FILE_EXISTS(compressed_file_0);
+    ASSERT_FILE_EXISTS(compressed_file_1);
+
+    auto converted_file_0 = convert_compressed_to_text(compressed_file_0);
+    auto converted_file_1 = convert_compressed_to_text(compressed_file_1);
+
+    ASSERT_THAT(converted_file_0, Eq(converted_dump_filename(base_name_0)));
+    ASSERT_THAT(converted_file_1, Eq(converted_dump_filename(base_name_1)));
+    ASSERT_FILE_EXISTS(converted_file_0);
+    ASSERT_FILE_EXISTS(converted_file_1);
+    ASSERT_FILE_EQUAL(text_file_0, converted_file_0);
+    ASSERT_FILE_EQUAL(text_file_1, converted_file_1);
+
+    delete_file(text_file_0);
+    delete_file(text_file_1);
+    delete_file(compressed_file_0);
+    delete_file(compressed_file_1);
+    delete_file(converted_file_0);
+    delete_file(converted_file_1);
+}
+
+TEST_F(DumpLocalCompressTest, compressed_multi_file_with_maxfiles_run1)
+{
+    if (!COMPRESS_BINARY) GTEST_SKIP();
+
+    auto base_name         = "multi_file_maxfiles_run1_*.melt.local";
+    auto base_name_0       = "multi_file_maxfiles_run1_0.melt.local";
+    auto base_name_1       = "multi_file_maxfiles_run1_1.melt.local";
+    auto base_name_2       = "multi_file_maxfiles_run1_2.melt.local";
+    auto text_file         = text_dump_filename(base_name);
+    auto text_file_0       = text_dump_filename(base_name_0);
+    auto text_file_1       = text_dump_filename(base_name_1);
+    auto text_file_2       = text_dump_filename(base_name_2);
+    auto compressed_file   = compressed_dump_filename(base_name);
+    auto compressed_file_0 = compressed_dump_filename(base_name_0);
+    auto compressed_file_1 = compressed_dump_filename(base_name_1);
+    auto compressed_file_2 = compressed_dump_filename(base_name_2);
+    auto fields            = "index c_comp[1]";
+
+    generate_text_and_compressed_dump(text_file, compressed_file, fields, "maxfiles 2", 2);
+
+    TearDown();
+
+    ASSERT_FILE_NOT_EXISTS(text_file_0);
+    ASSERT_FILE_EXISTS(text_file_1);
+    ASSERT_FILE_EXISTS(text_file_2);
+    ASSERT_FILE_NOT_EXISTS(compressed_file_0);
+    ASSERT_FILE_EXISTS(compressed_file_1);
+    ASSERT_FILE_EXISTS(compressed_file_2);
+
+    auto converted_file_1 = convert_compressed_to_text(compressed_file_1);
+    auto converted_file_2 = convert_compressed_to_text(compressed_file_2);
+
+    ASSERT_THAT(converted_file_1, Eq(converted_dump_filename(base_name_1)));
+    ASSERT_THAT(converted_file_2, Eq(converted_dump_filename(base_name_2)));
+    ASSERT_FILE_EXISTS(converted_file_1);
+    ASSERT_FILE_EXISTS(converted_file_2);
+    ASSERT_FILE_EQUAL(text_file_1, converted_file_1);
+    ASSERT_FILE_EQUAL(text_file_2, converted_file_2);
+
+    delete_file(text_file_1);
+    delete_file(text_file_2);
+    delete_file(compressed_file_1);
+    delete_file(compressed_file_2);
+    delete_file(converted_file_1);
+    delete_file(converted_file_2);
+}
+
+TEST_F(DumpLocalCompressTest, compressed_modify_bad_param)
+{
+    if (compression_style != "local/gz") GTEST_SKIP();
+
+    auto fields            = "index c_comp[1]";
+
+    BEGIN_HIDE_OUTPUT();
+    command(fmt::format("dump id1 all {} 1 {} {}", compression_style, compressed_dump_filename("modify_bad_param_run0_*.melt.local"), fields));
+    END_HIDE_OUTPUT();
+
+    TEST_FAILURE(".*ERROR: Illegal dump_modify command: compression level must in the range of.*",
+        command("dump_modify id1 compression_level 12");
+    );
+}
+
+TEST_F(DumpLocalCompressTest, compressed_modify_multi_bad_param)
+{
+    if (compression_style != "local/gz") GTEST_SKIP();
+
+    auto fields            = "index c_comp[1]";
+
+    BEGIN_HIDE_OUTPUT();
+    command(fmt::format("dump id1 all {} 1 {} {}", compression_style, compressed_dump_filename("modify_multi_bad_param_run0_*.melt.local"), fields));
+    END_HIDE_OUTPUT();
+
+    TEST_FAILURE(".*ERROR: Illegal dump_modify command: compression level must in the range of.*",
+        command("dump_modify id1 pad 3 compression_level 12");
+    );
+}
+
+TEST_F(DumpLocalCompressTest, compressed_modify_clevel_run0)
+{
+    if (!COMPRESS_BINARY) GTEST_SKIP();
+
+    auto base_name       = "modify_clevel_run0.melt.local";
+    auto text_file       = text_dump_filename(base_name);
+    auto compressed_file = compressed_dump_filename(base_name);
+    auto fields            = "index c_comp[1]";
+
+    generate_text_and_compressed_dump(text_file, compressed_file, fields, fields, "", "compression_level 3", 0);
+
+    TearDown();
+
+    ASSERT_FILE_EXISTS(text_file);
+    ASSERT_FILE_EXISTS(compressed_file);
+
+    auto converted_file = convert_compressed_to_text(compressed_file);
+
+    ASSERT_THAT(converted_file, Eq(converted_dump_filename(base_name)));
+    ASSERT_FILE_EXISTS(converted_file);
+    ASSERT_FILE_EQUAL(text_file, converted_file);
+    delete_file(text_file);
+    delete_file(compressed_file);
+    delete_file(converted_file);
+}
diff --git a/unittest/formats/test_dump_local_gz.cpp b/unittest/formats/test_dump_local_gz.cpp
deleted file mode 100644
index 6ae25ae33d..0000000000
--- a/unittest/formats/test_dump_local_gz.cpp
+++ /dev/null
@@ -1,111 +0,0 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   https://lammps.sandia.gov/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#include "../testing/core.h"
-#include "../testing/systems/melt.h"
-#include "../testing/utils.h"
-#include "fmt/format.h"
-#include "utils.h"
-#include "gmock/gmock.h"
-#include "gtest/gtest.h"
-
-char *GZIP_BINARY = nullptr;
-
-using ::testing::Eq;
-
-class DumpLocalGZTest : public MeltTest {
-    std::string dump_style = "local";
-
-public:
-    void generate_text_and_compressed_dump(std::string text_file, std::string compressed_file,
-                                           std::string compression_style, std::string fields,
-                                           std::string dump_modify_options, int ntimesteps)
-    {
-        if (!verbose) ::testing::internal::CaptureStdout();
-        command(fmt::format("dump id0 all {} 1 {} {}", dump_style, text_file, fields));
-        command(fmt::format("dump id1 all {} 1 {} {}", compression_style, compressed_file, fields));
-
-        if (!dump_modify_options.empty()) {
-            command(fmt::format("dump_modify id0 {}", dump_modify_options));
-            command(fmt::format("dump_modify id1 {}", dump_modify_options));
-        }
-
-        command(fmt::format("run {}", ntimesteps));
-        if (!verbose) ::testing::internal::GetCapturedStdout();
-    }
-
-    std::string convert_compressed_to_text(std::string compressed_file)
-    {
-        if (!verbose) ::testing::internal::CaptureStdout();
-        std::string converted_file = compressed_file.substr(0, compressed_file.find_last_of('.'));
-        std::string cmdline =
-            fmt::format("{} -d -c {} > {}", GZIP_BINARY, compressed_file, converted_file);
-        system(cmdline.c_str());
-        if (!verbose) ::testing::internal::GetCapturedStdout();
-        return converted_file;
-    }
-};
-
-TEST_F(DumpLocalGZTest, compressed_run0)
-{
-    if (!GZIP_BINARY) GTEST_SKIP();
-
-    if (!verbose) ::testing::internal::CaptureStdout();
-    command("compute comp all pair/local dist eng");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
-
-    auto text_files       = "dump_local_gz_text_run*.melt.local";
-    auto compressed_files = "dump_local_gz_compressed_run*.melt.local.gz";
-    auto text_file        = "dump_local_gz_text_run0.melt.local";
-    auto compressed_file  = "dump_local_gz_compressed_run0.melt.local.gz";
-    auto fields           = "index c_comp[1]";
-
-    generate_text_and_compressed_dump(text_files, compressed_files, "local/gz", fields, "", 0);
-
-    TearDown();
-
-    ASSERT_FILE_EXISTS(text_file);
-    ASSERT_FILE_EXISTS(compressed_file);
-
-    auto converted_file = convert_compressed_to_text(compressed_file);
-
-    ASSERT_FILE_EXISTS(converted_file);
-    ASSERT_FILE_EQUAL(text_file, converted_file);
-    delete_file(text_file);
-    delete_file(compressed_file);
-    delete_file(converted_file);
-}
-
-int main(int argc, char **argv)
-{
-    MPI_Init(&argc, &argv);
-    ::testing::InitGoogleMock(&argc, argv);
-
-    // handle arguments passed via environment variable
-    if (const char *var = getenv("TEST_ARGS")) {
-        std::vector<std::string> env = utils::split_words(var);
-        for (auto arg : env) {
-            if (arg == "-v") {
-                verbose = true;
-            }
-        }
-    }
-
-    GZIP_BINARY = getenv("GZIP_BINARY");
-
-    if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true;
-
-    int rv = RUN_ALL_TESTS();
-    MPI_Finalize();
-    return rv;
-}
diff --git a/unittest/formats/test_dump_local_zstd.cpp b/unittest/formats/test_dump_local_zstd.cpp
deleted file mode 100644
index 4a15baf4ca..0000000000
--- a/unittest/formats/test_dump_local_zstd.cpp
+++ /dev/null
@@ -1,111 +0,0 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   https://lammps.sandia.gov/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#include "../testing/core.h"
-#include "../testing/systems/melt.h"
-#include "../testing/utils.h"
-#include "fmt/format.h"
-#include "utils.h"
-#include "gmock/gmock.h"
-#include "gtest/gtest.h"
-
-char *ZSTD_BINARY = nullptr;
-
-using ::testing::Eq;
-
-class DumpLocalGZTest : public MeltTest {
-    std::string dump_style = "local";
-
-public:
-    void generate_text_and_compressed_dump(std::string text_file, std::string compressed_file,
-                                           std::string compression_style, std::string fields,
-                                           std::string dump_modify_options, int ntimesteps)
-    {
-        if (!verbose) ::testing::internal::CaptureStdout();
-        command(fmt::format("dump id0 all {} 1 {} {}", dump_style, text_file, fields));
-        command(fmt::format("dump id1 all {} 1 {} {}", compression_style, compressed_file, fields));
-
-        if (!dump_modify_options.empty()) {
-            command(fmt::format("dump_modify id0 {}", dump_modify_options));
-            command(fmt::format("dump_modify id1 {}", dump_modify_options));
-        }
-
-        command(fmt::format("run {}", ntimesteps));
-        if (!verbose) ::testing::internal::GetCapturedStdout();
-    }
-
-    std::string convert_compressed_to_text(std::string compressed_file)
-    {
-        if (!verbose) ::testing::internal::CaptureStdout();
-        std::string converted_file = compressed_file.substr(0, compressed_file.find_last_of('.'));
-        std::string cmdline =
-            fmt::format("{} -d -c {} > {}", ZSTD_BINARY, compressed_file, converted_file);
-        system(cmdline.c_str());
-        if (!verbose) ::testing::internal::GetCapturedStdout();
-        return converted_file;
-    }
-};
-
-TEST_F(DumpLocalGZTest, compressed_run0)
-{
-    if (!ZSTD_BINARY) GTEST_SKIP();
-
-    if (!verbose) ::testing::internal::CaptureStdout();
-    command("compute comp all pair/local dist eng");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
-
-    auto text_files       = "dump_local_zstd_text_run*.melt.local";
-    auto compressed_files = "dump_local_zstd_compressed_run*.melt.local.zst";
-    auto text_file        = "dump_local_zstd_text_run0.melt.local";
-    auto compressed_file  = "dump_local_zstd_compressed_run0.melt.local.zst";
-    auto fields           = "index c_comp[1]";
-
-    generate_text_and_compressed_dump(text_files, compressed_files, "local/zstd", fields, "", 0);
-
-    TearDown();
-
-    ASSERT_FILE_EXISTS(text_file);
-    ASSERT_FILE_EXISTS(compressed_file);
-
-    auto converted_file = convert_compressed_to_text(compressed_file);
-
-    ASSERT_FILE_EXISTS(converted_file);
-    ASSERT_FILE_EQUAL(text_file, converted_file);
-    delete_file(text_file);
-    delete_file(compressed_file);
-    delete_file(converted_file);
-}
-
-int main(int argc, char **argv)
-{
-    MPI_Init(&argc, &argv);
-    ::testing::InitGoogleMock(&argc, argv);
-
-    // handle arguments passed via environment variable
-    if (const char *var = getenv("TEST_ARGS")) {
-        std::vector<std::string> env = utils::split_words(var);
-        for (auto arg : env) {
-            if (arg == "-v") {
-                verbose = true;
-            }
-        }
-    }
-
-    ZSTD_BINARY = getenv("ZSTD_BINARY");
-
-    if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true;
-
-    int rv = RUN_ALL_TESTS();
-    MPI_Finalize();
-    return rv;
-}
diff --git a/unittest/formats/test_dump_xyz_compressed.cpp b/unittest/formats/test_dump_xyz_compressed.cpp
new file mode 100644
index 0000000000..dad7911b4c
--- /dev/null
+++ b/unittest/formats/test_dump_xyz_compressed.cpp
@@ -0,0 +1,239 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://lammps.sandia.gov/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "../testing/utils.h"
+#include "compressed_dump_test.h"
+#include "fmt/format.h"
+#include "utils.h"
+#include "gmock/gmock.h"
+#include "gtest/gtest.h"
+
+#include <string>
+
+
+using ::testing::Eq;
+
+class DumpXYZCompressTest : public CompressedDumpTest {
+public:
+    DumpXYZCompressTest() : CompressedDumpTest("xyz") {
+    }
+};
+
+TEST_F(DumpXYZCompressTest, compressed_run0)
+{
+    if (!COMPRESS_BINARY) GTEST_SKIP();
+
+    auto base_name         = "run*.melt.xyz";
+    auto base_name_0       = "run0.melt.xyz";
+    auto text_files        = text_dump_filename(base_name);
+    auto compressed_files  = compressed_dump_filename(base_name);
+    auto text_file_0       = text_dump_filename(base_name_0);
+    auto compressed_file_0 = compressed_dump_filename(base_name_0);
+
+    if(compression_style == "xyz/zstd") {
+        generate_text_and_compressed_dump(text_files, compressed_files, "", "", "", "checksum yes", 0);
+    } else {
+        generate_text_and_compressed_dump(text_files, compressed_files, "", "", 0);
+    }
+
+    TearDown();
+
+    ASSERT_FILE_EXISTS(text_file_0);
+    ASSERT_FILE_EXISTS(compressed_file_0);
+
+    auto converted_file_0 = convert_compressed_to_text(compressed_file_0);
+
+    ASSERT_FILE_EXISTS(converted_file_0);
+    ASSERT_FILE_EQUAL(text_file_0, converted_file_0);
+    delete_file(text_file_0);
+    delete_file(compressed_file_0);
+    delete_file(converted_file_0);
+}
+
+TEST_F(DumpXYZCompressTest, compressed_multi_file_run1)
+{
+    if (!COMPRESS_BINARY) GTEST_SKIP();
+
+    auto base_name         = "multi_file_run1_*.melt.xyz";
+    auto base_name_0       = "multi_file_run1_0.melt.xyz";
+    auto base_name_1       = "multi_file_run1_1.melt.xyz";
+    auto text_file         = text_dump_filename(base_name);
+    auto text_file_0       = text_dump_filename(base_name_0);
+    auto text_file_1       = text_dump_filename(base_name_1);
+    auto compressed_file   = compressed_dump_filename(base_name);
+    auto compressed_file_0 = compressed_dump_filename(base_name_0);
+    auto compressed_file_1 = compressed_dump_filename(base_name_1);
+
+    if(compression_style == "xyz/zstd") {
+        generate_text_and_compressed_dump(text_file, compressed_file, "", "", "", "checksum no", 1);
+    } else {
+        generate_text_and_compressed_dump(text_file, compressed_file, "", "", 1);
+    }
+
+    TearDown();
+
+    auto converted_file_0 = convert_compressed_to_text(compressed_file_0);
+    auto converted_file_1 = convert_compressed_to_text(compressed_file_1);
+
+    ASSERT_THAT(converted_file_0, Eq(converted_dump_filename(base_name_0)));
+    ASSERT_THAT(converted_file_1, Eq(converted_dump_filename(base_name_1)));
+    ASSERT_FILE_EXISTS(converted_file_0);
+    ASSERT_FILE_EXISTS(converted_file_1);
+    ASSERT_FILE_EQUAL(text_file_0, converted_file_0);
+    ASSERT_FILE_EQUAL(text_file_1, converted_file_1);
+
+    delete_file(text_file_0);
+    delete_file(text_file_1);
+    delete_file(compressed_file_0);
+    delete_file(compressed_file_1);
+    delete_file(converted_file_0);
+    delete_file(converted_file_1);
+}
+
+TEST_F(DumpXYZCompressTest, compressed_multi_file_with_pad_run1)
+{
+    if (!COMPRESS_BINARY) GTEST_SKIP();
+
+    auto base_name         = "multi_file_pad_run1_*.melt.xyz";
+    auto base_name_0       = "multi_file_pad_run1_000.melt.xyz";
+    auto base_name_1       = "multi_file_pad_run1_001.melt.xyz";
+    auto text_file         = text_dump_filename(base_name);
+    auto text_file_0       = text_dump_filename(base_name_0);
+    auto text_file_1       = text_dump_filename(base_name_1);
+    auto compressed_file   = compressed_dump_filename(base_name);
+    auto compressed_file_0 = compressed_dump_filename(base_name_0);
+    auto compressed_file_1 = compressed_dump_filename(base_name_1);
+
+    generate_text_and_compressed_dump(text_file, compressed_file, "", "pad 3", 1);
+
+    TearDown();
+
+    ASSERT_FILE_EXISTS(text_file_0);
+    ASSERT_FILE_EXISTS(text_file_1);
+    ASSERT_FILE_EXISTS(compressed_file_0);
+    ASSERT_FILE_EXISTS(compressed_file_1);
+
+    auto converted_file_0 = convert_compressed_to_text(compressed_file_0);
+    auto converted_file_1 = convert_compressed_to_text(compressed_file_1);
+
+    ASSERT_THAT(converted_file_0, Eq(converted_dump_filename(base_name_0)));
+    ASSERT_THAT(converted_file_1, Eq(converted_dump_filename(base_name_1)));
+    ASSERT_FILE_EXISTS(converted_file_0);
+    ASSERT_FILE_EXISTS(converted_file_1);
+    ASSERT_FILE_EQUAL(text_file_0, converted_file_0);
+    ASSERT_FILE_EQUAL(text_file_1, converted_file_1);
+
+    delete_file(text_file_0);
+    delete_file(text_file_1);
+    delete_file(compressed_file_0);
+    delete_file(compressed_file_1);
+    delete_file(converted_file_0);
+    delete_file(converted_file_1);
+}
+
+TEST_F(DumpXYZCompressTest, compressed_multi_file_with_maxfiles_run1)
+{
+    if (!COMPRESS_BINARY) GTEST_SKIP();
+
+    auto base_name         = "multi_file_maxfiles_run1_*.melt.xyz";
+    auto base_name_0       = "multi_file_maxfiles_run1_0.melt.xyz";
+    auto base_name_1       = "multi_file_maxfiles_run1_1.melt.xyz";
+    auto base_name_2       = "multi_file_maxfiles_run1_2.melt.xyz";
+    auto text_file         = text_dump_filename(base_name);
+    auto text_file_0       = text_dump_filename(base_name_0);
+    auto text_file_1       = text_dump_filename(base_name_1);
+    auto text_file_2       = text_dump_filename(base_name_2);
+    auto compressed_file   = compressed_dump_filename(base_name);
+    auto compressed_file_0 = compressed_dump_filename(base_name_0);
+    auto compressed_file_1 = compressed_dump_filename(base_name_1);
+    auto compressed_file_2 = compressed_dump_filename(base_name_2);
+
+    generate_text_and_compressed_dump(text_file, compressed_file, "", "maxfiles 2", 2);
+
+    TearDown();
+
+    ASSERT_FILE_NOT_EXISTS(text_file_0);
+    ASSERT_FILE_EXISTS(text_file_1);
+    ASSERT_FILE_EXISTS(text_file_2);
+    ASSERT_FILE_NOT_EXISTS(compressed_file_0);
+    ASSERT_FILE_EXISTS(compressed_file_1);
+    ASSERT_FILE_EXISTS(compressed_file_2);
+
+    auto converted_file_1 = convert_compressed_to_text(compressed_file_1);
+    auto converted_file_2 = convert_compressed_to_text(compressed_file_2);
+
+    ASSERT_THAT(converted_file_1, Eq(converted_dump_filename(base_name_1)));
+    ASSERT_THAT(converted_file_2, Eq(converted_dump_filename(base_name_2)));
+    ASSERT_FILE_EXISTS(converted_file_1);
+    ASSERT_FILE_EXISTS(converted_file_2);
+    ASSERT_FILE_EQUAL(text_file_1, converted_file_1);
+    ASSERT_FILE_EQUAL(text_file_2, converted_file_2);
+
+    delete_file(text_file_1);
+    delete_file(text_file_2);
+    delete_file(compressed_file_1);
+    delete_file(compressed_file_2);
+    delete_file(converted_file_1);
+    delete_file(converted_file_2);
+}
+
+TEST_F(DumpXYZCompressTest, compressed_modify_bad_param)
+{
+    if (compression_style != "xyz/gz") GTEST_SKIP();
+
+    BEGIN_HIDE_OUTPUT();
+    command(fmt::format("dump id1 all {} 1 {}", compression_style, compressed_dump_filename("modify_bad_param_run0_*.melt.xyz")));
+    END_HIDE_OUTPUT();
+
+    TEST_FAILURE(".*ERROR: Illegal dump_modify command: compression level must in the range of.*",
+        command("dump_modify id1 compression_level 12");
+    );
+}
+
+TEST_F(DumpXYZCompressTest, compressed_modify_multi_bad_param)
+{
+    if (compression_style != "xyz/gz") GTEST_SKIP();
+
+    BEGIN_HIDE_OUTPUT();
+    command(fmt::format("dump id1 all {} 1 {}", compression_style, compressed_dump_filename("modify_multi_bad_param_run0_*.melt.xyz")));
+    END_HIDE_OUTPUT();
+
+    TEST_FAILURE(".*ERROR: Illegal dump_modify command: compression level must in the range of.*",
+        command("dump_modify id1 pad 3 compression_level 12");
+    );
+}
+
+TEST_F(DumpXYZCompressTest, compressed_modify_clevel_run0)
+{
+    if (!COMPRESS_BINARY) GTEST_SKIP();
+
+    auto base_name       = "modify_clevel_run0.melt.xyz";
+    auto text_file       = text_dump_filename(base_name);
+    auto compressed_file = compressed_dump_filename(base_name);
+
+    generate_text_and_compressed_dump(text_file, compressed_file, "", "", "", "compression_level 3", 0);
+
+    TearDown();
+
+    ASSERT_FILE_EXISTS(text_file);
+    ASSERT_FILE_EXISTS(compressed_file);
+
+    auto converted_file = convert_compressed_to_text(compressed_file);
+
+    ASSERT_THAT(converted_file, Eq(converted_dump_filename(base_name)));
+    ASSERT_FILE_EXISTS(converted_file);
+    ASSERT_FILE_EQUAL(text_file, converted_file);
+    delete_file(text_file);
+    delete_file(compressed_file);
+    delete_file(converted_file);
+}
diff --git a/unittest/formats/test_dump_xyz_gz.cpp b/unittest/formats/test_dump_xyz_gz.cpp
deleted file mode 100644
index aef54b4820..0000000000
--- a/unittest/formats/test_dump_xyz_gz.cpp
+++ /dev/null
@@ -1,106 +0,0 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   https://lammps.sandia.gov/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#include "../testing/core.h"
-#include "../testing/systems/melt.h"
-#include "../testing/utils.h"
-#include "fmt/format.h"
-#include "utils.h"
-#include "gmock/gmock.h"
-#include "gtest/gtest.h"
-
-char *GZIP_BINARY = nullptr;
-
-using ::testing::Eq;
-
-class DumpXYZGZTest : public MeltTest {
-    std::string dump_style = "xyz";
-
-public:
-    void generate_text_and_compressed_dump(std::string text_file, std::string compressed_file,
-                                           std::string compression_style,
-                                           std::string dump_modify_options, int ntimesteps)
-    {
-        if (!verbose) ::testing::internal::CaptureStdout();
-        command(fmt::format("dump id0 all {} 1 {}", dump_style, text_file));
-        command(fmt::format("dump id1 all {} 1 {}", compression_style, compressed_file));
-
-        if (!dump_modify_options.empty()) {
-            command(fmt::format("dump_modify id0 {}", dump_modify_options));
-            command(fmt::format("dump_modify id1 {}", dump_modify_options));
-        }
-
-        command(fmt::format("run {}", ntimesteps));
-        if (!verbose) ::testing::internal::GetCapturedStdout();
-    }
-
-    std::string convert_compressed_to_text(std::string compressed_file)
-    {
-        if (!verbose) ::testing::internal::CaptureStdout();
-        std::string converted_file = compressed_file.substr(0, compressed_file.find_last_of('.'));
-        std::string cmdline =
-            fmt::format("{} -d -c {} > {}", GZIP_BINARY, compressed_file, converted_file);
-        system(cmdline.c_str());
-        if (!verbose) ::testing::internal::GetCapturedStdout();
-        return converted_file;
-    }
-};
-
-TEST_F(DumpXYZGZTest, compressed_run0)
-{
-    if (!GZIP_BINARY) GTEST_SKIP();
-
-    auto text_files       = "dump_xyz_gz_text_run*.melt.xyz";
-    auto compressed_files = "dump_xyz_gz_compressed_run*.melt.xyz.gz";
-    auto text_file        = "dump_xyz_gz_text_run0.melt.xyz";
-    auto compressed_file  = "dump_xyz_gz_compressed_run0.melt.xyz.gz";
-
-    generate_text_and_compressed_dump(text_files, compressed_files, "xyz/gz", "", 0);
-
-    TearDown();
-
-    ASSERT_FILE_EXISTS(text_file);
-    ASSERT_FILE_EXISTS(compressed_file);
-
-    auto converted_file = convert_compressed_to_text(compressed_file);
-
-    ASSERT_FILE_EXISTS(converted_file);
-    ASSERT_FILE_EQUAL(text_file, converted_file);
-    delete_file(text_file);
-    delete_file(compressed_file);
-    delete_file(converted_file);
-}
-
-int main(int argc, char **argv)
-{
-    MPI_Init(&argc, &argv);
-    ::testing::InitGoogleMock(&argc, argv);
-
-    // handle arguments passed via environment variable
-    if (const char *var = getenv("TEST_ARGS")) {
-        std::vector<std::string> env = utils::split_words(var);
-        for (auto arg : env) {
-            if (arg == "-v") {
-                verbose = true;
-            }
-        }
-    }
-
-    GZIP_BINARY = getenv("GZIP_BINARY");
-
-    if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true;
-
-    int rv = RUN_ALL_TESTS();
-    MPI_Finalize();
-    return rv;
-}
diff --git a/unittest/formats/test_dump_xyz_zstd.cpp b/unittest/formats/test_dump_xyz_zstd.cpp
deleted file mode 100644
index ce0b4ed143..0000000000
--- a/unittest/formats/test_dump_xyz_zstd.cpp
+++ /dev/null
@@ -1,106 +0,0 @@
-/* ----------------------------------------------------------------------
-   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
-   https://lammps.sandia.gov/, Sandia National Laboratories
-   Steve Plimpton, sjplimp@sandia.gov
-
-   Copyright (2003) Sandia Corporation.  Under the terms of Contract
-   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
-   certain rights in this software.  This software is distributed under
-   the GNU General Public License.
-
-   See the README file in the top-level LAMMPS directory.
-------------------------------------------------------------------------- */
-
-#include "../testing/core.h"
-#include "../testing/systems/melt.h"
-#include "../testing/utils.h"
-#include "fmt/format.h"
-#include "utils.h"
-#include "gmock/gmock.h"
-#include "gtest/gtest.h"
-
-char *ZSTD_BINARY = nullptr;
-
-using ::testing::Eq;
-
-class DumpXYZGZTest : public MeltTest {
-    std::string dump_style = "xyz";
-
-public:
-    void generate_text_and_compressed_dump(std::string text_file, std::string compressed_file,
-                                           std::string compression_style,
-                                           std::string dump_modify_options, int ntimesteps)
-    {
-        if (!verbose) ::testing::internal::CaptureStdout();
-        command(fmt::format("dump id0 all {} 1 {}", dump_style, text_file));
-        command(fmt::format("dump id1 all {} 1 {}", compression_style, compressed_file));
-
-        if (!dump_modify_options.empty()) {
-            command(fmt::format("dump_modify id0 {}", dump_modify_options));
-            command(fmt::format("dump_modify id1 {}", dump_modify_options));
-        }
-
-        command(fmt::format("run {}", ntimesteps));
-        if (!verbose) ::testing::internal::GetCapturedStdout();
-    }
-
-    std::string convert_compressed_to_text(std::string compressed_file)
-    {
-        if (!verbose) ::testing::internal::CaptureStdout();
-        std::string converted_file = compressed_file.substr(0, compressed_file.find_last_of('.'));
-        std::string cmdline =
-            fmt::format("{} -d -c {} > {}", ZSTD_BINARY, compressed_file, converted_file);
-        system(cmdline.c_str());
-        if (!verbose) ::testing::internal::GetCapturedStdout();
-        return converted_file;
-    }
-};
-
-TEST_F(DumpXYZGZTest, compressed_run0)
-{
-    if (!ZSTD_BINARY) GTEST_SKIP();
-
-    auto text_files       = "dump_xyz_zstd_text_run*.melt.xyz";
-    auto compressed_files = "dump_xyz_zstd_compressed_run*.melt.xyz.zst";
-    auto text_file        = "dump_xyz_zstd_text_run0.melt.xyz";
-    auto compressed_file  = "dump_xyz_zstd_compressed_run0.melt.xyz.zst";
-
-    generate_text_and_compressed_dump(text_files, compressed_files, "xyz/zstd", "", 0);
-
-    TearDown();
-
-    ASSERT_FILE_EXISTS(text_file);
-    ASSERT_FILE_EXISTS(compressed_file);
-
-    auto converted_file = convert_compressed_to_text(compressed_file);
-
-    ASSERT_FILE_EXISTS(converted_file);
-    ASSERT_FILE_EQUAL(text_file, converted_file);
-    delete_file(text_file);
-    delete_file(compressed_file);
-    delete_file(converted_file);
-}
-
-int main(int argc, char **argv)
-{
-    MPI_Init(&argc, &argv);
-    ::testing::InitGoogleMock(&argc, argv);
-
-    // handle arguments passed via environment variable
-    if (const char *var = getenv("TEST_ARGS")) {
-        std::vector<std::string> env = utils::split_words(var);
-        for (auto arg : env) {
-            if (arg == "-v") {
-                verbose = true;
-            }
-        }
-    }
-
-    ZSTD_BINARY = getenv("ZSTD_BINARY");
-
-    if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true;
-
-    int rv = RUN_ALL_TESTS();
-    MPI_Finalize();
-    return rv;
-}
diff --git a/unittest/formats/test_eim_potential_file_reader.cpp b/unittest/formats/test_eim_potential_file_reader.cpp
index 9992fb8662..26f2795a85 100644
--- a/unittest/formats/test_eim_potential_file_reader.cpp
+++ b/unittest/formats/test_eim_potential_file_reader.cpp
@@ -18,6 +18,7 @@
 #include "utils.h"
 #include "gmock/gmock.h"
 #include "gtest/gtest.h"
+#include "../testing/core.h"
 
 #include <cstring>
 #include <mpi.h>
@@ -28,28 +29,23 @@ using utils::split_words;
 // whether to print verbose output (i.e. not capturing LAMMPS screen output).
 bool verbose = false;
 
-class EIMPotentialFileReaderTest : public ::testing::Test {
+class EIMPotentialFileReaderTest : public LAMMPSTest {
 protected:
-    LAMMPS *lmp;
     PairEIM::Setfl setfl;
     static const int nelements = 9;
 
     void SetUp() override
     {
-        const char *args[] = {
-            "PotentialFileReaderTest", "-log", "none", "-echo", "screen", "-nocite"};
-        char **argv = (char **)args;
-        int argc    = sizeof(args) / sizeof(char *);
-        if (!verbose) ::testing::internal::CaptureStdout();
-        lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
-        lmp->input->one("units metal");
-        if (!verbose) ::testing::internal::GetCapturedStdout();
+        testbinary = "EIMPotentialFileReaderTest";
+        LAMMPSTest::SetUp();
         ASSERT_NE(lmp, nullptr);
+    
+        BEGIN_HIDE_OUTPUT();
+        command("units metal");
+        END_HIDE_OUTPUT();
 
         // check if the prerequisite eim pair style is available
-        Info *info = new Info(lmp);
         ASSERT_TRUE(info->has_style("pair", "eim"));
-        delete info;
 
         int npair        = nelements * (nelements + 1) / 2;
         setfl.ielement   = new int[nelements];
@@ -99,17 +95,15 @@ protected:
         delete[] setfl.rs;
         delete[] setfl.tp;
 
-        if (!verbose) ::testing::internal::CaptureStdout();
-        delete lmp;
-        if (!verbose) ::testing::internal::GetCapturedStdout();
+        LAMMPSTest::TearDown();
     }
 };
 
 TEST_F(EIMPotentialFileReaderTest, global_line)
 {
-    if (!verbose) ::testing::internal::CaptureStdout();
+    BEGIN_HIDE_OUTPUT();
     EIMPotentialFileReader reader(lmp, "ffield.eim");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    END_HIDE_OUTPUT();
 
     reader.get_global(&setfl);
     ASSERT_DOUBLE_EQ(setfl.division, 2.0);
@@ -119,9 +113,9 @@ TEST_F(EIMPotentialFileReaderTest, global_line)
 
 TEST_F(EIMPotentialFileReaderTest, element_line_sequential)
 {
-    if (!verbose) ::testing::internal::CaptureStdout();
+    BEGIN_HIDE_OUTPUT();
     EIMPotentialFileReader reader(lmp, "ffield.eim");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    END_HIDE_OUTPUT();
 
     reader.get_element(&setfl, 0, "Li");
     ASSERT_EQ(setfl.ielement[0], 3);
@@ -144,9 +138,9 @@ TEST_F(EIMPotentialFileReaderTest, element_line_sequential)
 
 TEST_F(EIMPotentialFileReaderTest, element_line_random)
 {
-    if (!verbose) ::testing::internal::CaptureStdout();
+    BEGIN_HIDE_OUTPUT();
     EIMPotentialFileReader reader(lmp, "ffield.eim");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    END_HIDE_OUTPUT();
 
     reader.get_element(&setfl, 0, "Id");
     ASSERT_EQ(setfl.ielement[0], 53);
@@ -160,9 +154,9 @@ TEST_F(EIMPotentialFileReaderTest, element_line_random)
 
 TEST_F(EIMPotentialFileReaderTest, pair_line)
 {
-    if (!verbose) ::testing::internal::CaptureStdout();
+    BEGIN_HIDE_OUTPUT();
     EIMPotentialFileReader reader(lmp, "ffield.eim");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    END_HIDE_OUTPUT();
 
     reader.get_pair(&setfl, 0, "Li", "Li");
     ASSERT_DOUBLE_EQ(setfl.rcutphiA[0], 6.0490e+00);
@@ -183,9 +177,9 @@ TEST_F(EIMPotentialFileReaderTest, pair_line)
 
 TEST_F(EIMPotentialFileReaderTest, pair_identical)
 {
-    if (!verbose) ::testing::internal::CaptureStdout();
+    BEGIN_HIDE_OUTPUT();
     EIMPotentialFileReader reader(lmp, "ffield.eim");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    END_HIDE_OUTPUT();
 
     reader.get_pair(&setfl, 0, "Li", "Na");
     reader.get_pair(&setfl, 1, "Na", "Li");
diff --git a/unittest/formats/test_file_operations.cpp b/unittest/formats/test_file_operations.cpp
index 8c4c8bce89..700990fb72 100644
--- a/unittest/formats/test_file_operations.cpp
+++ b/unittest/formats/test_file_operations.cpp
@@ -17,6 +17,7 @@
 #include "utils.h"
 #include "gmock/gmock.h"
 #include "gtest/gtest.h"
+#include "../testing/core.h"
 
 #include <cstdio>
 #include <mpi.h>
@@ -31,43 +32,17 @@ using utils::sfgets;
 using utils::sfread;
 using utils::split_words;
 
-#if defined(OMPI_MAJOR_VERSION)
-const bool have_openmpi = true;
-#else
-const bool have_openmpi = false;
-#endif
-
-#define TEST_FAILURE(errmsg, ...)                                 \
-    if (Info::has_exceptions()) {                                 \
-        ::testing::internal::CaptureStdout();                     \
-        ASSERT_ANY_THROW({__VA_ARGS__});                          \
-        auto mesg = ::testing::internal::GetCapturedStdout();     \
-        ASSERT_THAT(mesg, MatchesRegex(errmsg));                  \
-    } else {                                                      \
-        if (!have_openmpi) {                                      \
-            ::testing::internal::CaptureStdout();                 \
-            ASSERT_DEATH({__VA_ARGS__}, "");                      \
-            auto mesg = ::testing::internal::GetCapturedStdout(); \
-            ASSERT_THAT(mesg, MatchesRegex(errmsg));              \
-        }                                                         \
-    }
-
 // whether to print verbose output (i.e. not capturing LAMMPS screen output).
 bool verbose = false;
 
-class FileOperationsTest : public ::testing::Test {
+class FileOperationsTest : public LAMMPSTest {
 protected:
-    LAMMPS *lmp;
-
     void SetUp() override
     {
-        const char *args[] = {"FileOperationsTest", "-log", "none", "-echo", "screen", "-nocite"};
-        char **argv        = (char **)args;
-        int argc           = sizeof(args) / sizeof(char *);
-        if (!verbose) ::testing::internal::CaptureStdout();
-        lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
-        if (!verbose) ::testing::internal::GetCapturedStdout();
+        testbinary = "FileOperationsTest";
+        LAMMPSTest::SetUp();
         ASSERT_NE(lmp, nullptr);
+
         FILE *fp = fopen("safe_file_read_test.txt", "wb");
         ASSERT_NE(fp, nullptr);
         fputs("one line\n", fp);
@@ -79,9 +54,7 @@ protected:
 
     void TearDown() override
     {
-        if (!verbose) ::testing::internal::CaptureStdout();
-        delete lmp;
-        if (!verbose) ::testing::internal::GetCapturedStdout();
+        LAMMPSTest::TearDown();
         remove("safe_file_read_test.txt");
     }
 };
@@ -154,15 +127,15 @@ TEST_F(FileOperationsTest, safe_fread)
 TEST_F(FileOperationsTest, logmesg)
 {
     char buf[8];
-    ::testing::internal::CaptureStdout();
-    lmp->input->one("echo none");
-    ::testing::internal::GetCapturedStdout();
-    ::testing::internal::CaptureStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("echo none");
+    END_HIDE_OUTPUT();
+    BEGIN_CAPTURE_OUTPUT();
     utils::logmesg(lmp, "one\n");
-    lmp->input->one("log test_logmesg.log");
+    command("log test_logmesg.log");
     utils::logmesg(lmp, "two\n");
-    lmp->input->one("log none");
-    std::string out = ::testing::internal::GetCapturedStdout();
+    command("log none");
+    std::string out = END_CAPTURE_OUTPUT();
     memset(buf, 0, 8);
     FILE *fp = fopen("test_logmesg.log", "r");
     fread(buf, 1, 8, fp);
@@ -177,7 +150,7 @@ int main(int argc, char **argv)
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (have_openmpi && !LAMMPS_NS::Info::has_exceptions())
+    if (Info::get_mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
         std::cout << "Warning: using OpenMPI without exceptions. "
                      "Death tests will be skipped\n";
 
diff --git a/unittest/formats/test_image_flags.cpp b/unittest/formats/test_image_flags.cpp
index 6d4ae08111..63d85789e6 100644
--- a/unittest/formats/test_image_flags.cpp
+++ b/unittest/formats/test_image_flags.cpp
@@ -15,6 +15,7 @@
 #include "input.h"
 #include "gmock/gmock.h"
 #include "gtest/gtest.h"
+#include "../testing/core.h"
 
 #include <cmath>
 #include <cstring>
@@ -28,41 +29,32 @@ using LAMMPS_NS::utils::split_words;
 namespace LAMMPS_NS {
 using ::testing::Eq;
 
-
-class ImageFlagsTest : public ::testing::Test {
+class ImageFlagsTest : public LAMMPSTest {
 protected:
-    LAMMPS *lmp;
-
     void SetUp() override
     {
-        const char *args[] = {"ImageFlagsTest", "-log", "none", "-echo", "screen", "-nocite"};
-        char **argv        = (char **)args;
-        int argc           = sizeof(args) / sizeof(char *);
-        if (!verbose) ::testing::internal::CaptureStdout();
-        lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
-        if (!verbose) ::testing::internal::GetCapturedStdout();
+        testbinary = "ImageFlagsTest";
+        LAMMPSTest::SetUp();
         ASSERT_NE(lmp, nullptr);
-        if (!verbose) ::testing::internal::CaptureStdout();
-        lmp->input->one("units real");
-        lmp->input->one("dimension 3");
-        lmp->input->one("region box block -2 2 -2 2 -2 2");
-        lmp->input->one("create_box 1 box");
-        lmp->input->one("create_atoms 1 single  0.0  0.0 0.0    units box");
-        lmp->input->one("create_atoms 1 single  1.9 -1.9 1.9999 units box");
-        lmp->input->one("pair_style zero 2.0");
-        lmp->input->one("pair_coeff * *");
-        lmp->input->one("mass * 1.0");
-        lmp->input->one("set atom 1 image -1 2 3");
-        lmp->input->one("set atom 2 image -2 1 -1");
-        lmp->input->one("write_data test_image_flags.data");
-        if (!verbose) ::testing::internal::GetCapturedStdout();
+        BEGIN_HIDE_OUTPUT();
+        command("units real");
+        command("dimension 3");
+        command("region box block -2 2 -2 2 -2 2");
+        command("create_box 1 box");
+        command("create_atoms 1 single  0.0  0.0 0.0    units box");
+        command("create_atoms 1 single  1.9 -1.9 1.9999 units box");
+        command("pair_style zero 2.0");
+        command("pair_coeff * *");
+        command("mass * 1.0");
+        command("set atom 1 image -1 2 3");
+        command("set atom 2 image -2 1 -1");
+        command("write_data test_image_flags.data");
+        END_HIDE_OUTPUT();
     }
 
     void TearDown() override
     {
-        if (!verbose) ::testing::internal::CaptureStdout();
-        delete lmp;
-        if (!verbose) ::testing::internal::GetCapturedStdout();
+        LAMMPSTest::TearDown();
         remove("test_image_flags.data");
     }
 };
@@ -70,191 +62,191 @@ protected:
 TEST_F(ImageFlagsTest, change_box)
 {
     auto image = lmp->atom->image;
-    int imx = (image[0] & IMGMASK) - IMGMAX;
-    int imy = (image[0] >> IMGBITS & IMGMASK) - IMGMAX;
-    int imz = (image[0] >> IMG2BITS) - IMGMAX;
+    int imx    = (image[0] & IMGMASK) - IMGMAX;
+    int imy    = (image[0] >> IMGBITS & IMGMASK) - IMGMAX;
+    int imz    = (image[0] >> IMG2BITS) - IMGMAX;
+
+    ASSERT_EQ(imx, -1);
+    ASSERT_EQ(imy, 2);
+    ASSERT_EQ(imz, 3);
 
-    ASSERT_EQ(imx,-1);
-    ASSERT_EQ(imy,2);
-    ASSERT_EQ(imz,3);
-        
     imx = (image[1] & IMGMASK) - IMGMAX;
     imy = (image[1] >> IMGBITS & IMGMASK) - IMGMAX;
     imz = (image[1] >> IMG2BITS) - IMGMAX;
 
-    ASSERT_EQ(imx,-2);
-    ASSERT_EQ(imy,1);
-    ASSERT_EQ(imz,-1);
-        
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("change_box all boundary f p p");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    ASSERT_EQ(imx, -2);
+    ASSERT_EQ(imy, 1);
+    ASSERT_EQ(imz, -1);
+
+    BEGIN_HIDE_OUTPUT();
+    command("change_box all boundary f p p");
+    END_HIDE_OUTPUT();
 
     image = lmp->atom->image;
-    imx = (image[0] & IMGMASK) - IMGMAX;
-    imy = (image[0] >> IMGBITS & IMGMASK) - IMGMAX;
-    imz = (image[0] >> IMG2BITS) - IMGMAX;
+    imx   = (image[0] & IMGMASK) - IMGMAX;
+    imy   = (image[0] >> IMGBITS & IMGMASK) - IMGMAX;
+    imz   = (image[0] >> IMG2BITS) - IMGMAX;
 
-    ASSERT_EQ(imx,0);
-    ASSERT_EQ(imy,2);
-    ASSERT_EQ(imz,3);
+    ASSERT_EQ(imx, 0);
+    ASSERT_EQ(imy, 2);
+    ASSERT_EQ(imz, 3);
 
     imx = (image[1] & IMGMASK) - IMGMAX;
     imy = (image[1] >> IMGBITS & IMGMASK) - IMGMAX;
     imz = (image[1] >> IMG2BITS) - IMGMAX;
 
-    ASSERT_EQ(imx,0);
-    ASSERT_EQ(imy,1);
-    ASSERT_EQ(imz,-1);
+    ASSERT_EQ(imx, 0);
+    ASSERT_EQ(imy, 1);
+    ASSERT_EQ(imz, -1);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("change_box all boundary f s p");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("change_box all boundary f s p");
+    END_HIDE_OUTPUT();
 
     image = lmp->atom->image;
-    imx = (image[0] & IMGMASK) - IMGMAX;
-    imy = (image[0] >> IMGBITS & IMGMASK) - IMGMAX;
-    imz = (image[0] >> IMG2BITS) - IMGMAX;
+    imx   = (image[0] & IMGMASK) - IMGMAX;
+    imy   = (image[0] >> IMGBITS & IMGMASK) - IMGMAX;
+    imz   = (image[0] >> IMG2BITS) - IMGMAX;
 
-    ASSERT_EQ(imx,0);
-    ASSERT_EQ(imy,0);
-    ASSERT_EQ(imz,3);
+    ASSERT_EQ(imx, 0);
+    ASSERT_EQ(imy, 0);
+    ASSERT_EQ(imz, 3);
 
     imx = (image[1] & IMGMASK) - IMGMAX;
     imy = (image[1] >> IMGBITS & IMGMASK) - IMGMAX;
     imz = (image[1] >> IMG2BITS) - IMGMAX;
 
-    ASSERT_EQ(imx,0);
-    ASSERT_EQ(imy,0);
-    ASSERT_EQ(imz,-1);
+    ASSERT_EQ(imx, 0);
+    ASSERT_EQ(imy, 0);
+    ASSERT_EQ(imz, -1);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("change_box all boundary p p m");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("change_box all boundary p p m");
+    END_HIDE_OUTPUT();
 
     image = lmp->atom->image;
-    imx = (image[0] & IMGMASK) - IMGMAX;
-    imy = (image[0] >> IMGBITS & IMGMASK) - IMGMAX;
-    imz = (image[0] >> IMG2BITS) - IMGMAX;
+    imx   = (image[0] & IMGMASK) - IMGMAX;
+    imy   = (image[0] >> IMGBITS & IMGMASK) - IMGMAX;
+    imz   = (image[0] >> IMG2BITS) - IMGMAX;
 
-    ASSERT_EQ(imx,0);
-    ASSERT_EQ(imy,0);
-    ASSERT_EQ(imz,0);
+    ASSERT_EQ(imx, 0);
+    ASSERT_EQ(imy, 0);
+    ASSERT_EQ(imz, 0);
 
     imx = (image[1] & IMGMASK) - IMGMAX;
     imy = (image[1] >> IMGBITS & IMGMASK) - IMGMAX;
     imz = (image[1] >> IMG2BITS) - IMGMAX;
 
-    ASSERT_EQ(imx,0);
-    ASSERT_EQ(imy,0);
-    ASSERT_EQ(imz,0);
+    ASSERT_EQ(imx, 0);
+    ASSERT_EQ(imy, 0);
+    ASSERT_EQ(imz, 0);
 }
 
 TEST_F(ImageFlagsTest, read_data)
 {
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("clear");
-    lmp->input->one("units real");
-    lmp->input->one("dimension 3");
-    lmp->input->one("boundary p p p");
-    lmp->input->one("pair_style zero 2.0");
-    lmp->input->one("read_data test_image_flags.data");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
-    
+    BEGIN_HIDE_OUTPUT();
+    command("clear");
+    command("units real");
+    command("dimension 3");
+    command("boundary p p p");
+    command("pair_style zero 2.0");
+    command("read_data test_image_flags.data");
+    END_HIDE_OUTPUT();
+
     auto image = lmp->atom->image;
-    int imx = (image[0] & IMGMASK) - IMGMAX;
-    int imy = (image[0] >> IMGBITS & IMGMASK) - IMGMAX;
-    int imz = (image[0] >> IMG2BITS) - IMGMAX;
+    int imx    = (image[0] & IMGMASK) - IMGMAX;
+    int imy    = (image[0] >> IMGBITS & IMGMASK) - IMGMAX;
+    int imz    = (image[0] >> IMG2BITS) - IMGMAX;
+
+    ASSERT_EQ(imx, -1);
+    ASSERT_EQ(imy, 2);
+    ASSERT_EQ(imz, 3);
 
-    ASSERT_EQ(imx,-1);
-    ASSERT_EQ(imy,2);
-    ASSERT_EQ(imz,3);
-        
     imx = (image[1] & IMGMASK) - IMGMAX;
     imy = (image[1] >> IMGBITS & IMGMASK) - IMGMAX;
     imz = (image[1] >> IMG2BITS) - IMGMAX;
 
-    ASSERT_EQ(imx,-2);
-    ASSERT_EQ(imy,1);
-    ASSERT_EQ(imz,-1);
-        
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("clear");
-    lmp->input->one("units real");
-    lmp->input->one("dimension 3");
-    lmp->input->one("boundary f p p");
-    lmp->input->one("pair_style zero 2.0");
-    lmp->input->one("read_data test_image_flags.data");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    ASSERT_EQ(imx, -2);
+    ASSERT_EQ(imy, 1);
+    ASSERT_EQ(imz, -1);
+
+    BEGIN_HIDE_OUTPUT();
+    command("clear");
+    command("units real");
+    command("dimension 3");
+    command("boundary f p p");
+    command("pair_style zero 2.0");
+    command("read_data test_image_flags.data");
+    END_HIDE_OUTPUT();
 
     image = lmp->atom->image;
-    imx = (image[0] & IMGMASK) - IMGMAX;
-    imy = (image[0] >> IMGBITS & IMGMASK) - IMGMAX;
-    imz = (image[0] >> IMG2BITS) - IMGMAX;
+    imx   = (image[0] & IMGMASK) - IMGMAX;
+    imy   = (image[0] >> IMGBITS & IMGMASK) - IMGMAX;
+    imz   = (image[0] >> IMG2BITS) - IMGMAX;
 
-    ASSERT_EQ(imx,0);
-    ASSERT_EQ(imy,2);
-    ASSERT_EQ(imz,3);
+    ASSERT_EQ(imx, 0);
+    ASSERT_EQ(imy, 2);
+    ASSERT_EQ(imz, 3);
 
     imx = (image[1] & IMGMASK) - IMGMAX;
     imy = (image[1] >> IMGBITS & IMGMASK) - IMGMAX;
     imz = (image[1] >> IMG2BITS) - IMGMAX;
 
-    ASSERT_EQ(imx,0);
-    ASSERT_EQ(imy,1);
-    ASSERT_EQ(imz,-1);
+    ASSERT_EQ(imx, 0);
+    ASSERT_EQ(imy, 1);
+    ASSERT_EQ(imz, -1);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("clear");
-    lmp->input->one("units real");
-    lmp->input->one("dimension 3");
-    lmp->input->one("boundary p s p");
-    lmp->input->one("pair_style zero 2.0");
-    lmp->input->one("read_data test_image_flags.data");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("clear");
+    command("units real");
+    command("dimension 3");
+    command("boundary p s p");
+    command("pair_style zero 2.0");
+    command("read_data test_image_flags.data");
+    END_HIDE_OUTPUT();
 
     image = lmp->atom->image;
-    imx = (image[0] & IMGMASK) - IMGMAX;
-    imy = (image[0] >> IMGBITS & IMGMASK) - IMGMAX;
-    imz = (image[0] >> IMG2BITS) - IMGMAX;
+    imx   = (image[0] & IMGMASK) - IMGMAX;
+    imy   = (image[0] >> IMGBITS & IMGMASK) - IMGMAX;
+    imz   = (image[0] >> IMG2BITS) - IMGMAX;
 
-    ASSERT_EQ(imx,-1);
-    ASSERT_EQ(imy,0);
-    ASSERT_EQ(imz,3);
+    ASSERT_EQ(imx, -1);
+    ASSERT_EQ(imy, 0);
+    ASSERT_EQ(imz, 3);
 
     imx = (image[1] & IMGMASK) - IMGMAX;
     imy = (image[1] >> IMGBITS & IMGMASK) - IMGMAX;
     imz = (image[1] >> IMG2BITS) - IMGMAX;
 
-    ASSERT_EQ(imx,-2);
-    ASSERT_EQ(imy,0);
-    ASSERT_EQ(imz,-1);
+    ASSERT_EQ(imx, -2);
+    ASSERT_EQ(imy, 0);
+    ASSERT_EQ(imz, -1);
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("clear");
-    lmp->input->one("units real");
-    lmp->input->one("dimension 3");
-    lmp->input->one("boundary p p m");
-    lmp->input->one("pair_style zero 2.0");
-    lmp->input->one("read_data test_image_flags.data");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("clear");
+    command("units real");
+    command("dimension 3");
+    command("boundary p p m");
+    command("pair_style zero 2.0");
+    command("read_data test_image_flags.data");
+    END_HIDE_OUTPUT();
 
     image = lmp->atom->image;
-    imx = (image[0] & IMGMASK) - IMGMAX;
-    imy = (image[0] >> IMGBITS & IMGMASK) - IMGMAX;
-    imz = (image[0] >> IMG2BITS) - IMGMAX;
+    imx   = (image[0] & IMGMASK) - IMGMAX;
+    imy   = (image[0] >> IMGBITS & IMGMASK) - IMGMAX;
+    imz   = (image[0] >> IMG2BITS) - IMGMAX;
 
-    ASSERT_EQ(imx,-1);
-    ASSERT_EQ(imy,2);
-    ASSERT_EQ(imz,0);
+    ASSERT_EQ(imx, -1);
+    ASSERT_EQ(imy, 2);
+    ASSERT_EQ(imz, 0);
 
     imx = (image[1] & IMGMASK) - IMGMAX;
     imy = (image[1] >> IMGBITS & IMGMASK) - IMGMAX;
     imz = (image[1] >> IMG2BITS) - IMGMAX;
 
-    ASSERT_EQ(imx,-2);
-    ASSERT_EQ(imy,1);
-    ASSERT_EQ(imz,0);
+    ASSERT_EQ(imx, -2);
+    ASSERT_EQ(imy, 1);
+    ASSERT_EQ(imz, 0);
 }
 
 } // namespace LAMMPS_NS
diff --git a/unittest/formats/test_molecule_file.cpp b/unittest/formats/test_molecule_file.cpp
new file mode 100644
index 0000000000..9928ec4b7c
--- /dev/null
+++ b/unittest/formats/test_molecule_file.cpp
@@ -0,0 +1,281 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   https://lammps.sandia.gov/, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#include "atom.h"
+#include "info.h"
+#include "input.h"
+#include "lammps.h"
+#include "molecule.h"
+#include "utils.h"
+#include "gmock/gmock.h"
+#include "gtest/gtest.h"
+#include "../testing/core.h"
+
+#include <cstdio>
+#include <mpi.h>
+#include <string>
+
+using namespace LAMMPS_NS;
+
+using testing::MatchesRegex;
+using testing::StrEq;
+
+using utils::split_words;
+
+#define test_name test_info_->name()
+
+
+static void create_molecule_files()
+{
+    // create molecule files
+    const char h2o_file[] = "# Water molecule. SPC/E model.\n\n3 atoms\n2 bonds\n1 angles\n\n"
+                            "Coords\n\n1 1.12456 0.09298 1.27452\n"
+                            "2 1.53683 0.75606 1.89928\n3 0.49482 0.56390 0.65678\n\n"
+                            "Types\n\n1 1\n2 2\n3 2\n\n"
+                            "Charges\n\n1 -0.8472\n2 0.4236\n3 0.4236\n\n"
+                            "Bonds\n\n1 1 1 2\n2 1 1 3\n\n"
+                            "Angles\n\n1 1 2 1 3\n\n"
+                            "Shake Flags\n\n1 1\n2 1\n3 1\n\n"
+                            "Shake Atoms\n\n1 1 2 3\n2 1 2 3\n3 1 2 3\n\n"
+                            "Shake Bond Types\n\n1 1 1 1\n2 1 1 1\n3 1 1 1\n\n"
+                            "Special Bond Counts\n\n1 2 0 0\n2 1 1 0\n3 1 1 0\n\n"
+                            "Special Bonds\n\n1 2 3\n2 1 3\n3 1 2\n\n";
+    const char co2_file[] = "# CO2 molecule file. TraPPE model.\n\n"
+                            "3 atoms\n2 bonds\n1 angles\n\n"
+                            "Coords\n\n1 0.0 0.0 0.0\n2 -1.16 0.0 0.0\n3 1.16 0.0 0.0\n\n"
+                            "Types\n\n1 1\n2 2\n3 2\n\n"
+                            "Charges\n\n1 0.7\n2 -0.35\n3 -0.35\n\n"
+                            "Bonds\n\n1 1 1 2\n2 1 1 3\n\n"
+                            "Angles\n\n1 1 2 1 3\n\n"
+                            "Special Bond Counts\n\n1 2 0 0\n2 1 1 0\n3 1 1 0\n\n"
+                            "Special Bonds\n\n1 2 3\n2 1 3\n3 1 2\n\n";
+
+    FILE *fp = fopen("tmp.h2o.mol", "w");
+    if (fp) {
+        fputs(h2o_file, fp);
+        fclose(fp);
+    }
+    rename("tmp.h2o.mol", "h2o.mol");
+    fp = fopen("tmp.co2.mol", "w");
+    if (fp) {
+        fputs(co2_file, fp);
+        fclose(fp);
+    }
+    rename("tmp.co2.mol", "co2.mol");
+}
+
+// whether to print verbose output (i.e. not capturing LAMMPS screen output).
+bool verbose = false;
+
+class MoleculeFileTest : public LAMMPSTest {
+protected:
+    void SetUp() override
+    {
+        testbinary = "MoleculeFileTest";
+        LAMMPSTest::SetUp();
+        ASSERT_NE(lmp, nullptr);
+        BEGIN_HIDE_OUTPUT();
+        create_molecule_files();
+        END_HIDE_OUTPUT();
+    }
+
+    void TearDown() override
+    {
+        LAMMPSTest::TearDown();
+        remove("h2o.mol");
+        remove("co2.mol");
+    }
+
+    void run_mol_cmd(const std::string &name, const std::string &args, const std::string &content)
+    {
+        std::string file = name + ".mol";
+        FILE *fp         = fopen(file.c_str(), "w");
+        fputs(content.c_str(), fp);
+        fclose(fp);
+
+        command(fmt::format("molecule {} {} {}", name, file, args));
+        remove(file.c_str());
+    }
+};
+
+TEST_F(MoleculeFileTest, nofile)
+{
+    TEST_FAILURE(".*Cannot open molecule file nofile.mol.*", command("molecule 1 nofile.mol"););
+}
+
+TEST_F(MoleculeFileTest, badid)
+{
+    TEST_FAILURE(".*Molecule template ID must have only "
+                 "alphanumeric or underscore characters.*",
+                 command("molecule @mol nofile.mol"););
+}
+
+TEST_F(MoleculeFileTest, badargs)
+{
+    TEST_FAILURE(".*Illegal molecule command.*",
+                 run_mol_cmd(test_name, "offset 1 2 3 4",
+                             "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n"););
+    TEST_FAILURE(
+        ".*Illegal molecule command.*",
+        run_mol_cmd(test_name, "toff", "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n"););
+    TEST_FAILURE(
+        ".*Illegal molecule command.*",
+        run_mol_cmd(test_name, "boff", "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n"););
+    TEST_FAILURE(
+        ".*Illegal molecule command.*",
+        run_mol_cmd(test_name, "aoff", "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n"););
+    TEST_FAILURE(
+        ".*Illegal molecule command.*",
+        run_mol_cmd(test_name, "doff", "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n"););
+    TEST_FAILURE(
+        ".*Illegal molecule command.*",
+        run_mol_cmd(test_name, "ioff", "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n"););
+    TEST_FAILURE(
+        ".*Illegal molecule command.*",
+        run_mol_cmd(test_name, "scale", "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n"););
+    remove("badargs.mol");
+}
+
+TEST_F(MoleculeFileTest, noatom)
+{
+    TEST_FAILURE(".*ERROR: No atoms or invalid atom count in molecule file.*",
+                 run_mol_cmd(test_name, "",
+                             "Comment\n0 atoms\n1 bonds\n\n"
+                             " Coords\n\nBonds\n\n 1 1 2\n"););
+    remove("noatom.mol");
+}
+
+TEST_F(MoleculeFileTest, empty)
+{
+    TEST_FAILURE(".*ERROR: Unexpected end of molecule file.*",
+                 run_mol_cmd(test_name, "", "Comment\n\n"););
+    remove("empty.mol");
+}
+
+TEST_F(MoleculeFileTest, nospecial)
+{
+    TEST_FAILURE(".*ERROR: Cannot auto-generate special bonds before simulation box is defined.*",
+                 run_mol_cmd(test_name, "",
+                             "Comment\n3 atoms\n\n2 bonds\n\n"
+                             " Coords\n\n 1 1.0 1.0 1.0\n 2 1.0 1.0 0.0\n 3 1.0 0.0 1.0\n"
+                             " Bonds\n\n 1 1 1 2\n 2 1 1 3\n"););
+    remove("nospecial.mol");
+}
+
+TEST_F(MoleculeFileTest, minimal)
+{
+    BEGIN_CAPTURE_OUTPUT();
+    run_mol_cmd(test_name, "", "Comment\n1 atoms\n\n Coords\n\n 1 0.0 0.0 0.0\n");
+    auto output = END_CAPTURE_OUTPUT();
+    ASSERT_THAT(output, MatchesRegex(".*Read molecule template.*1 molecules.*1 atoms.*0 bonds.*"));
+}
+
+TEST_F(MoleculeFileTest, twomols)
+{
+    BEGIN_CAPTURE_OUTPUT();
+    run_mol_cmd(test_name, "",
+                "Comment\n2 atoms\n\n"
+                " Coords\n\n 1 0.0 0.0 0.0\n 2 0.0 0.0 1.0\n"
+                " Molecules\n\n 1 1\n 2 2\n\n Types\n\n 1 1\n 2 2\n\n");
+    auto output = END_CAPTURE_OUTPUT();
+    ASSERT_THAT(output, MatchesRegex(".*Read molecule template.*2 molecules.*2 atoms "
+                                     "with max type 2.*0 bonds.*"));
+}
+
+TEST_F(MoleculeFileTest, twofiles)
+{
+    BEGIN_CAPTURE_OUTPUT();
+    command("molecule twomols h2o.mol co2.mol offset 2 1 1 0 0");
+    auto output = END_CAPTURE_OUTPUT();
+    ASSERT_THAT(output, MatchesRegex(".*Read molecule template twomols:.*1 molecules.*3 atoms "
+                                     "with max type 2.*2 bonds with max type 1.*"
+                                     "1 angles with max type 1.*0 dihedrals.*"
+                                     ".*Read molecule template twomols:.*1 molecules.*3 atoms "
+                                     "with max type 4.*2 bonds with max type 2.*"
+                                     "1 angles with max type 2.*0 dihedrals.*"));
+}
+
+TEST_F(MoleculeFileTest, bonds)
+{
+    BEGIN_CAPTURE_OUTPUT();
+    command("atom_style bond");
+    command("region box block 0 1 0 1 0 1");
+    command("create_box 2 box bond/types 2 extra/bond/per/atom 2 "
+            "extra/special/per/atom 4");
+    run_mol_cmd(test_name, "",
+                "Comment\n"
+                "4 atoms\n"
+                "2 bonds\n\n"
+                " Coords\n\n"
+                " 1 1.0 1.0 1.0\n"
+                " 2 1.0 1.0 0.0\n"
+                " 3 1.0 0.0 1.0\n"
+                " 4 1.0 0.0 0.0\n"
+                " Types\n\n"
+                " 1 1\n"
+                " 2 1\n"
+                " 3 2\n"
+                " 4 2\n\n"
+                " Bonds\n\n"
+                " 1 1 1 2\n"
+                " 2 2 1 3\n\n");
+    auto output = END_CAPTURE_OUTPUT();
+    ASSERT_THAT(output, MatchesRegex(".*Read molecule template.*1 molecules.*4 atoms.*type.*2.*"
+                                     "2 bonds.*type.*2.*0 angles.*"));
+
+    BEGIN_CAPTURE_OUTPUT();
+    command("mass * 2.0");
+    command("create_atoms 0 single 0.5 0.5 0.5 mol bonds 67235");
+    output = END_CAPTURE_OUTPUT();
+    ASSERT_THAT(output, MatchesRegex(".*Created 4 atoms.*"));
+
+    BEGIN_HIDE_OUTPUT();
+    Molecule *mol = lmp->atom->molecules[0];
+    ASSERT_EQ(mol->natoms, 4);
+    ASSERT_EQ(lmp->atom->natoms, 4);
+    mol->compute_mass();
+    mol->compute_com();
+    ASSERT_DOUBLE_EQ(mol->masstotal, 8.0);
+    EXPECT_DOUBLE_EQ(mol->com[0], 1.0);
+    EXPECT_DOUBLE_EQ(mol->com[1], 0.5);
+    EXPECT_DOUBLE_EQ(mol->com[2], 0.5);
+    EXPECT_DOUBLE_EQ(mol->maxextent, sqrt(2));
+    EXPECT_EQ(mol->comatom, 1);
+    END_HIDE_OUTPUT();
+}
+
+int main(int argc, char **argv)
+{
+    MPI_Init(&argc, &argv);
+    ::testing::InitGoogleMock(&argc, argv);
+
+    if (Info::get_mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
+        std::cout << "Warning: using OpenMPI without exceptions. "
+                     "Death tests will be skipped\n";
+
+    // handle arguments passed via environment variable
+    if (const char *var = getenv("TEST_ARGS")) {
+        std::vector<std::string> env = split_words(var);
+        for (auto arg : env) {
+            if (arg == "-v") {
+                verbose = true;
+            }
+        }
+    }
+
+    if ((argc > 1) && (strcmp(argv[1], "-v") == 0)) verbose = true;
+
+    int rv = RUN_ALL_TESTS();
+    MPI_Finalize();
+    return rv;
+}
diff --git a/unittest/formats/test_pair_unit_convert.cpp b/unittest/formats/test_pair_unit_convert.cpp
index 712e6ff50c..bdd66f67a6 100644
--- a/unittest/formats/test_pair_unit_convert.cpp
+++ b/unittest/formats/test_pair_unit_convert.cpp
@@ -20,6 +20,7 @@
 #include "thermo.h"
 #include "gmock/gmock.h"
 #include "gtest/gtest.h"
+#include "../testing/core.h"
 
 #include <cmath>
 #include <cstring>
@@ -42,45 +43,36 @@ const double p_convert = 1.01325;
 // of data in update.cpp. could be 1.0e-12
 const double rel_error = 5.0e-7;
 
-class PairUnitConvertTest : public ::testing::Test {
+class PairUnitConvertTest : public LAMMPSTest {
 protected:
-    LAMMPS *lmp;
-    Info *info;
     double fold[4][3];
 
     void SetUp() override
     {
-        const char *args[] = {"PairUnitConvertTest", "-log", "none", "-echo", "screen", "-nocite"};
-        char **argv        = (char **)args;
-        int argc           = sizeof(args) / sizeof(char *);
-        if (!verbose) ::testing::internal::CaptureStdout();
-        lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
-        if (!verbose) ::testing::internal::GetCapturedStdout();
+        testbinary = "PairUnitConvertTest";
+        LAMMPSTest::SetUp();
         ASSERT_NE(lmp, nullptr);
-        if (!verbose) ::testing::internal::CaptureStdout();
-        info = new Info(lmp);
-        lmp->input->one("units metal");
-        lmp->input->one("dimension 3");
-        lmp->input->one("region box block -4 4 -4 4 -4 4");
-        lmp->input->one("create_box 2 box");
-        lmp->input->one("create_atoms 1 single -1.1  1.2  0.0 units box");
-        lmp->input->one("create_atoms 1 single -1.2 -1.1  0.0 units box");
-        lmp->input->one("create_atoms 2 single  0.9  1.0  0.0 units box");
-        lmp->input->one("create_atoms 2 single  1.0 -0.9  0.0 units box");
-        lmp->input->one("pair_style zero 4.0");
-        lmp->input->one("pair_coeff * *");
-        lmp->input->one("mass * 1.0");
-        lmp->input->one("write_data test_pair_unit_convert.data nocoeff");
-        lmp->input->one("clear");
-        if (!verbose) ::testing::internal::GetCapturedStdout();
+
+        BEGIN_HIDE_OUTPUT();
+        command("units metal");
+        command("dimension 3");
+        command("region box block -4 4 -4 4 -4 4");
+        command("create_box 2 box");
+        command("create_atoms 1 single -1.1  1.2  0.0 units box");
+        command("create_atoms 1 single -1.2 -1.1  0.0 units box");
+        command("create_atoms 2 single  0.9  1.0  0.0 units box");
+        command("create_atoms 2 single  1.0 -0.9  0.0 units box");
+        command("pair_style zero 4.0");
+        command("pair_coeff * *");
+        command("mass * 1.0");
+        command("write_data test_pair_unit_convert.data nocoeff");
+        command("clear");
+        END_HIDE_OUTPUT();
     }
 
     void TearDown() override
     {
-        if (!verbose) ::testing::internal::CaptureStdout();
-        delete info;
-        delete lmp;
-        if (!verbose) ::testing::internal::GetCapturedStdout();
+        LAMMPSTest::TearDown();
         remove("test_pair_unit_convert.data");
     }
 };
@@ -90,13 +82,13 @@ TEST_F(PairUnitConvertTest, zero)
     // check if the prerequisite pair style is available
     if (!info->has_style("pair", "zero")) GTEST_SKIP();
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("units metal");
-    lmp->input->one("read_data test_pair_unit_convert.data");
-    lmp->input->one("pair_style zero 6.0");
-    lmp->input->one("pair_coeff * *");
-    lmp->input->one("run 0 post no");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("units metal");
+    command("read_data test_pair_unit_convert.data");
+    command("pair_style zero 6.0");
+    command("pair_coeff * *");
+    command("run 0 post no");
+    END_HIDE_OUTPUT();
 
     // copy pressure, energy, and force from first step
     double pold;
@@ -107,14 +99,14 @@ TEST_F(PairUnitConvertTest, zero)
         for (int j = 0; j < 3; ++j)
             fold[i][j] = f[i][j];
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("clear");
-    lmp->input->one("units real");
-    lmp->input->one("read_data test_pair_unit_convert.data");
-    lmp->input->one("pair_style zero 6.0");
-    lmp->input->one("pair_coeff * *");
-    lmp->input->one("run 0 post no");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("clear");
+    command("units real");
+    command("read_data test_pair_unit_convert.data");
+    command("pair_style zero 6.0");
+    command("pair_coeff * *");
+    command("run 0 post no");
+    END_HIDE_OUTPUT();
 
     double pnew;
     lmp->output->thermo->evaluate_keyword("press", &pnew);
@@ -133,17 +125,17 @@ TEST_F(PairUnitConvertTest, lj_cut)
     // check if the prerequisite pair style is available
     if (!info->has_style("pair", "lj/cut")) GTEST_SKIP();
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("units metal");
-    lmp->input->one("read_data test_pair_unit_convert.data");
-    lmp->input->one("pair_style lj/cut 6.0");
-    lmp->input->one("pair_coeff * * 0.01014286346782117 2.0");
+    BEGIN_HIDE_OUTPUT();
+    command("units metal");
+    command("read_data test_pair_unit_convert.data");
+    command("pair_style lj/cut 6.0");
+    command("pair_coeff * * 0.01014286346782117 2.0");
     remove("test.table.metal");
-    lmp->input->one("pair_write 1 1 1000 r 0.1 6.0 test.table.metal lj_1_1");
-    lmp->input->one("pair_write 1 2 1000 r 0.1 6.0 test.table.metal lj_1_2");
-    lmp->input->one("pair_write 2 2 1000 r 0.1 6.0 test.table.metal lj_2_2");
-    lmp->input->one("run 0 post no");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    command("pair_write 1 1 1000 r 0.1 6.0 test.table.metal lj_1_1");
+    command("pair_write 1 2 1000 r 0.1 6.0 test.table.metal lj_1_2");
+    command("pair_write 2 2 1000 r 0.1 6.0 test.table.metal lj_2_2");
+    command("run 0 post no");
+    END_HIDE_OUTPUT();
 
     // copy pressure, energy, and force from first step
     double pold;
@@ -154,18 +146,18 @@ TEST_F(PairUnitConvertTest, lj_cut)
         for (int j = 0; j < 3; ++j)
             fold[i][j] = f[i][j];
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("clear");
-    lmp->input->one("units real");
-    lmp->input->one("read_data test_pair_unit_convert.data");
-    lmp->input->one("pair_style lj/cut 6.0");
-    lmp->input->one("pair_coeff * * 0.2339 2.0");
+    BEGIN_HIDE_OUTPUT();
+    command("clear");
+    command("units real");
+    command("read_data test_pair_unit_convert.data");
+    command("pair_style lj/cut 6.0");
+    command("pair_coeff * * 0.2339 2.0");
     remove("test.table.real");
-    lmp->input->one("pair_write 1 1 1000 r 0.1 6.0 test.table.real lj_1_1");
-    lmp->input->one("pair_write 1 2 1000 r 0.1 6.0 test.table.real lj_1_2");
-    lmp->input->one("pair_write 2 2 1000 r 0.1 6.0 test.table.real lj_2_2");
-    lmp->input->one("run 0 post no");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    command("pair_write 1 1 1000 r 0.1 6.0 test.table.real lj_1_1");
+    command("pair_write 1 2 1000 r 0.1 6.0 test.table.real lj_1_2");
+    command("pair_write 2 2 1000 r 0.1 6.0 test.table.real lj_2_2");
+    command("run 0 post no");
+    END_HIDE_OUTPUT();
 
     double pnew;
     lmp->output->thermo->evaluate_keyword("press", &pnew);
@@ -184,13 +176,13 @@ TEST_F(PairUnitConvertTest, eam)
     // check if the prerequisite pair style is available
     if (!info->has_style("pair", "eam")) GTEST_SKIP();
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("units metal");
-    lmp->input->one("read_data test_pair_unit_convert.data");
-    lmp->input->one("pair_style eam");
-    lmp->input->one("pair_coeff * * Cu_u3.eam");
-    lmp->input->one("run 0 post no");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("units metal");
+    command("read_data test_pair_unit_convert.data");
+    command("pair_style eam");
+    command("pair_coeff * * Cu_u3.eam");
+    command("run 0 post no");
+    END_HIDE_OUTPUT();
 
     // copy pressure, energy, and force from first step
     double pold;
@@ -201,14 +193,14 @@ TEST_F(PairUnitConvertTest, eam)
         for (int j = 0; j < 3; ++j)
             fold[i][j] = f[i][j];
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("clear");
-    lmp->input->one("units real");
-    lmp->input->one("read_data test_pair_unit_convert.data");
-    lmp->input->one("pair_style eam");
-    lmp->input->one("pair_coeff * * Cu_u3.eam");
-    lmp->input->one("run 0 post no");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("clear");
+    command("units real");
+    command("read_data test_pair_unit_convert.data");
+    command("pair_style eam");
+    command("pair_coeff * * Cu_u3.eam");
+    command("run 0 post no");
+    END_HIDE_OUTPUT();
 
     double pnew;
     lmp->output->thermo->evaluate_keyword("press", &pnew);
@@ -227,13 +219,13 @@ TEST_F(PairUnitConvertTest, eam_alloy)
     // check if the prerequisite pair style is available
     if (!info->has_style("pair", "eam/alloy")) GTEST_SKIP();
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("units metal");
-    lmp->input->one("read_data test_pair_unit_convert.data");
-    lmp->input->one("pair_style eam/alloy");
-    lmp->input->one("pair_coeff * * AlCu.eam.alloy Al Cu");
-    lmp->input->one("run 0 post no");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("units metal");
+    command("read_data test_pair_unit_convert.data");
+    command("pair_style eam/alloy");
+    command("pair_coeff * * AlCu.eam.alloy Al Cu");
+    command("run 0 post no");
+    END_HIDE_OUTPUT();
 
     // copy pressure, energy, and force from first step
     double pold;
@@ -244,14 +236,14 @@ TEST_F(PairUnitConvertTest, eam_alloy)
         for (int j = 0; j < 3; ++j)
             fold[i][j] = f[i][j];
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("clear");
-    lmp->input->one("units real");
-    lmp->input->one("read_data test_pair_unit_convert.data");
-    lmp->input->one("pair_style eam/alloy");
-    lmp->input->one("pair_coeff * * AlCu.eam.alloy Al Cu");
-    lmp->input->one("run 0 post no");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("clear");
+    command("units real");
+    command("read_data test_pair_unit_convert.data");
+    command("pair_style eam/alloy");
+    command("pair_coeff * * AlCu.eam.alloy Al Cu");
+    command("run 0 post no");
+    END_HIDE_OUTPUT();
 
     double pnew;
     lmp->output->thermo->evaluate_keyword("press", &pnew);
@@ -270,13 +262,13 @@ TEST_F(PairUnitConvertTest, eam_fs)
     // check if the prerequisite pair style is available
     if (!info->has_style("pair", "eam/fs")) GTEST_SKIP();
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("units metal");
-    lmp->input->one("read_data test_pair_unit_convert.data");
-    lmp->input->one("pair_style eam/fs");
-    lmp->input->one("pair_coeff * * FeP_mm.eam.fs Fe P");
-    lmp->input->one("run 0 post no");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("units metal");
+    command("read_data test_pair_unit_convert.data");
+    command("pair_style eam/fs");
+    command("pair_coeff * * FeP_mm.eam.fs Fe P");
+    command("run 0 post no");
+    END_HIDE_OUTPUT();
 
     // copy pressure, energy, and force from first step
     double pold;
@@ -287,14 +279,14 @@ TEST_F(PairUnitConvertTest, eam_fs)
         for (int j = 0; j < 3; ++j)
             fold[i][j] = f[i][j];
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("clear");
-    lmp->input->one("units real");
-    lmp->input->one("read_data test_pair_unit_convert.data");
-    lmp->input->one("pair_style eam/fs");
-    lmp->input->one("pair_coeff * * FeP_mm.eam.fs Fe P");
-    lmp->input->one("run 0 post no");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("clear");
+    command("units real");
+    command("read_data test_pair_unit_convert.data");
+    command("pair_style eam/fs");
+    command("pair_coeff * * FeP_mm.eam.fs Fe P");
+    command("run 0 post no");
+    END_HIDE_OUTPUT();
 
     double pnew;
     lmp->output->thermo->evaluate_keyword("press", &pnew);
@@ -313,13 +305,13 @@ TEST_F(PairUnitConvertTest, eam_cd)
     // check if the prerequisite pair style is available
     if (!info->has_style("pair", "eam/cd")) GTEST_SKIP();
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("units metal");
-    lmp->input->one("read_data test_pair_unit_convert.data");
-    lmp->input->one("pair_style eam/cd");
-    lmp->input->one("pair_coeff * * FeCr.cdeam Cr Fe");
-    lmp->input->one("run 0 post no");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("units metal");
+    command("read_data test_pair_unit_convert.data");
+    command("pair_style eam/cd");
+    command("pair_coeff * * FeCr.cdeam Cr Fe");
+    command("run 0 post no");
+    END_HIDE_OUTPUT();
 
     // copy pressure, energy, and force from first step
     double pold;
@@ -330,14 +322,14 @@ TEST_F(PairUnitConvertTest, eam_cd)
         for (int j = 0; j < 3; ++j)
             fold[i][j] = f[i][j];
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("clear");
-    lmp->input->one("units real");
-    lmp->input->one("read_data test_pair_unit_convert.data");
-    lmp->input->one("pair_style eam/cd");
-    lmp->input->one("pair_coeff * * FeCr.cdeam Cr Fe");
-    lmp->input->one("run 0 post no");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("clear");
+    command("units real");
+    command("read_data test_pair_unit_convert.data");
+    command("pair_style eam/cd");
+    command("pair_coeff * * FeCr.cdeam Cr Fe");
+    command("run 0 post no");
+    END_HIDE_OUTPUT();
 
     double pnew;
     lmp->output->thermo->evaluate_keyword("press", &pnew);
@@ -356,13 +348,13 @@ TEST_F(PairUnitConvertTest, eim)
     // check if the prerequisite pair style is available
     if (!info->has_style("pair", "eim")) GTEST_SKIP();
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("units metal");
-    lmp->input->one("read_data test_pair_unit_convert.data");
-    lmp->input->one("pair_style eim");
-    lmp->input->one("pair_coeff * * Na Cl ffield.eim Na Cl");
-    lmp->input->one("run 0 post no");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("units metal");
+    command("read_data test_pair_unit_convert.data");
+    command("pair_style eim");
+    command("pair_coeff * * Na Cl ffield.eim Na Cl");
+    command("run 0 post no");
+    END_HIDE_OUTPUT();
 
     // copy pressure, energy, and force from first step
     double pold;
@@ -373,14 +365,14 @@ TEST_F(PairUnitConvertTest, eim)
         for (int j = 0; j < 3; ++j)
             fold[i][j] = f[i][j];
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("clear");
-    lmp->input->one("units real");
-    lmp->input->one("read_data test_pair_unit_convert.data");
-    lmp->input->one("pair_style eim");
-    lmp->input->one("pair_coeff * * Na Cl ffield.eim Na Cl");
-    lmp->input->one("run 0 post no");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("clear");
+    command("units real");
+    command("read_data test_pair_unit_convert.data");
+    command("pair_style eim");
+    command("pair_coeff * * Na Cl ffield.eim Na Cl");
+    command("run 0 post no");
+    END_HIDE_OUTPUT();
 
     double pnew;
     lmp->output->thermo->evaluate_keyword("press", &pnew);
@@ -399,13 +391,13 @@ TEST_F(PairUnitConvertTest, gw)
     // check if the prerequisite pair style is available
     if (!info->has_style("pair", "gw")) GTEST_SKIP();
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("units metal");
-    lmp->input->one("read_data test_pair_unit_convert.data");
-    lmp->input->one("pair_style gw");
-    lmp->input->one("pair_coeff * * SiC.gw Si C");
-    lmp->input->one("run 0 post no");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("units metal");
+    command("read_data test_pair_unit_convert.data");
+    command("pair_style gw");
+    command("pair_coeff * * SiC.gw Si C");
+    command("run 0 post no");
+    END_HIDE_OUTPUT();
 
     // copy pressure, energy, and force from first step
     double pold;
@@ -416,14 +408,14 @@ TEST_F(PairUnitConvertTest, gw)
         for (int j = 0; j < 3; ++j)
             fold[i][j] = f[i][j];
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("clear");
-    lmp->input->one("units real");
-    lmp->input->one("read_data test_pair_unit_convert.data");
-    lmp->input->one("pair_style gw");
-    lmp->input->one("pair_coeff * * SiC.gw Si C");
-    lmp->input->one("run 0 post no");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("clear");
+    command("units real");
+    command("read_data test_pair_unit_convert.data");
+    command("pair_style gw");
+    command("pair_coeff * * SiC.gw Si C");
+    command("run 0 post no");
+    END_HIDE_OUTPUT();
 
     double pnew;
     lmp->output->thermo->evaluate_keyword("press", &pnew);
@@ -442,13 +434,13 @@ TEST_F(PairUnitConvertTest, gw_zbl)
     // check if the prerequisite pair style is available
     if (!info->has_style("pair", "gw/zbl")) GTEST_SKIP();
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("units metal");
-    lmp->input->one("read_data test_pair_unit_convert.data");
-    lmp->input->one("pair_style gw/zbl");
-    lmp->input->one("pair_coeff * * SiC.gw.zbl Si C");
-    lmp->input->one("run 0 post no");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("units metal");
+    command("read_data test_pair_unit_convert.data");
+    command("pair_style gw/zbl");
+    command("pair_coeff * * SiC.gw.zbl Si C");
+    command("run 0 post no");
+    END_HIDE_OUTPUT();
 
     // copy pressure, energy, and force from first step
     double pold;
@@ -459,14 +451,14 @@ TEST_F(PairUnitConvertTest, gw_zbl)
         for (int j = 0; j < 3; ++j)
             fold[i][j] = f[i][j];
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("clear");
-    lmp->input->one("units real");
-    lmp->input->one("read_data test_pair_unit_convert.data");
-    lmp->input->one("pair_style gw/zbl");
-    lmp->input->one("pair_coeff * * SiC.gw.zbl Si C");
-    lmp->input->one("run 0 post no");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("clear");
+    command("units real");
+    command("read_data test_pair_unit_convert.data");
+    command("pair_style gw/zbl");
+    command("pair_coeff * * SiC.gw.zbl Si C");
+    command("run 0 post no");
+    END_HIDE_OUTPUT();
 
     double pnew;
     lmp->output->thermo->evaluate_keyword("press", &pnew);
@@ -485,13 +477,13 @@ TEST_F(PairUnitConvertTest, nb3b_harmonic)
     // check if the prerequisite pair style is available
     if (!info->has_style("pair", "nb3b/harmonic")) GTEST_SKIP();
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("units metal");
-    lmp->input->one("read_data test_pair_unit_convert.data");
-    lmp->input->one("pair_style nb3b/harmonic");
-    lmp->input->one("pair_coeff * * MOH.nb3b.harmonic M O");
-    lmp->input->one("run 0 post no");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("units metal");
+    command("read_data test_pair_unit_convert.data");
+    command("pair_style nb3b/harmonic");
+    command("pair_coeff * * MOH.nb3b.harmonic M O");
+    command("run 0 post no");
+    END_HIDE_OUTPUT();
 
     // copy pressure, energy, and force from first step
     double pold;
@@ -502,14 +494,14 @@ TEST_F(PairUnitConvertTest, nb3b_harmonic)
         for (int j = 0; j < 3; ++j)
             fold[i][j] = f[i][j];
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("clear");
-    lmp->input->one("units real");
-    lmp->input->one("read_data test_pair_unit_convert.data");
-    lmp->input->one("pair_style nb3b/harmonic");
-    lmp->input->one("pair_coeff * * MOH.nb3b.harmonic M O");
-    lmp->input->one("run 0 post no");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("clear");
+    command("units real");
+    command("read_data test_pair_unit_convert.data");
+    command("pair_style nb3b/harmonic");
+    command("pair_coeff * * MOH.nb3b.harmonic M O");
+    command("run 0 post no");
+    END_HIDE_OUTPUT();
 
     double pnew;
     lmp->output->thermo->evaluate_keyword("press", &pnew);
@@ -528,13 +520,13 @@ TEST_F(PairUnitConvertTest, sw)
     // check if the prerequisite pair style is available
     if (!info->has_style("pair", "sw")) GTEST_SKIP();
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("units metal");
-    lmp->input->one("read_data test_pair_unit_convert.data");
-    lmp->input->one("pair_style sw");
-    lmp->input->one("pair_coeff * * GaN.sw Ga N");
-    lmp->input->one("run 0 post no");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("units metal");
+    command("read_data test_pair_unit_convert.data");
+    command("pair_style sw");
+    command("pair_coeff * * GaN.sw Ga N");
+    command("run 0 post no");
+    END_HIDE_OUTPUT();
 
     // copy pressure, energy, and force from first step
     double pold;
@@ -545,14 +537,14 @@ TEST_F(PairUnitConvertTest, sw)
         for (int j = 0; j < 3; ++j)
             fold[i][j] = f[i][j];
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("clear");
-    lmp->input->one("units real");
-    lmp->input->one("read_data test_pair_unit_convert.data");
-    lmp->input->one("pair_style sw");
-    lmp->input->one("pair_coeff * * GaN.sw Ga N");
-    lmp->input->one("run 0 post no");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("clear");
+    command("units real");
+    command("read_data test_pair_unit_convert.data");
+    command("pair_style sw");
+    command("pair_coeff * * GaN.sw Ga N");
+    command("run 0 post no");
+    END_HIDE_OUTPUT();
 
     double pnew;
     lmp->output->thermo->evaluate_keyword("press", &pnew);
@@ -571,15 +563,15 @@ TEST_F(PairUnitConvertTest, table_metal2real)
     // check if the prerequisite pair style is available
     if (!info->has_style("pair", "table")) GTEST_SKIP();
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("units metal");
-    lmp->input->one("read_data test_pair_unit_convert.data");
-    lmp->input->one("pair_style table linear 1000");
-    lmp->input->one("pair_coeff 1 1 test.table.metal lj_1_1");
-    lmp->input->one("pair_coeff 1 2 test.table.metal lj_1_2");
-    lmp->input->one("pair_coeff 2 2 test.table.metal lj_2_2");
-    lmp->input->one("run 0 post no");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("units metal");
+    command("read_data test_pair_unit_convert.data");
+    command("pair_style table linear 1000");
+    command("pair_coeff 1 1 test.table.metal lj_1_1");
+    command("pair_coeff 1 2 test.table.metal lj_1_2");
+    command("pair_coeff 2 2 test.table.metal lj_2_2");
+    command("run 0 post no");
+    END_HIDE_OUTPUT();
 
     // copy pressure, energy, and force from first step
     double pold;
@@ -590,16 +582,16 @@ TEST_F(PairUnitConvertTest, table_metal2real)
         for (int j = 0; j < 3; ++j)
             fold[i][j] = f[i][j];
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("clear");
-    lmp->input->one("units real");
-    lmp->input->one("read_data test_pair_unit_convert.data");
-    lmp->input->one("pair_style table linear 1000");
-    lmp->input->one("pair_coeff 1 1 test.table.metal lj_1_1");
-    lmp->input->one("pair_coeff 1 2 test.table.metal lj_1_2");
-    lmp->input->one("pair_coeff 2 2 test.table.metal lj_2_2");
-    lmp->input->one("run 0 post no");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("clear");
+    command("units real");
+    command("read_data test_pair_unit_convert.data");
+    command("pair_style table linear 1000");
+    command("pair_coeff 1 1 test.table.metal lj_1_1");
+    command("pair_coeff 1 2 test.table.metal lj_1_2");
+    command("pair_coeff 2 2 test.table.metal lj_2_2");
+    command("run 0 post no");
+    END_HIDE_OUTPUT();
 
     double pnew;
     lmp->output->thermo->evaluate_keyword("press", &pnew);
@@ -618,15 +610,15 @@ TEST_F(PairUnitConvertTest, table_real2metal)
     // check if the prerequisite pair style is available
     if (!info->has_style("pair", "table")) GTEST_SKIP();
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("units real");
-    lmp->input->one("read_data test_pair_unit_convert.data");
-    lmp->input->one("pair_style table linear 1000");
-    lmp->input->one("pair_coeff 1 1 test.table.real lj_1_1");
-    lmp->input->one("pair_coeff 1 2 test.table.real lj_1_2");
-    lmp->input->one("pair_coeff 2 2 test.table.real lj_2_2");
-    lmp->input->one("run 0 post no");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("units real");
+    command("read_data test_pair_unit_convert.data");
+    command("pair_style table linear 1000");
+    command("pair_coeff 1 1 test.table.real lj_1_1");
+    command("pair_coeff 1 2 test.table.real lj_1_2");
+    command("pair_coeff 2 2 test.table.real lj_2_2");
+    command("run 0 post no");
+    END_HIDE_OUTPUT();
 
     // copy pressure, energy, and force from first step
     double pold;
@@ -637,16 +629,16 @@ TEST_F(PairUnitConvertTest, table_real2metal)
         for (int j = 0; j < 3; ++j)
             fold[i][j] = f[i][j];
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("clear");
-    lmp->input->one("units metal");
-    lmp->input->one("read_data test_pair_unit_convert.data");
-    lmp->input->one("pair_style table linear 1000");
-    lmp->input->one("pair_coeff 1 1 test.table.real lj_1_1");
-    lmp->input->one("pair_coeff 1 2 test.table.real lj_1_2");
-    lmp->input->one("pair_coeff 2 2 test.table.real lj_2_2");
-    lmp->input->one("run 0 post no");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("clear");
+    command("units metal");
+    command("read_data test_pair_unit_convert.data");
+    command("pair_style table linear 1000");
+    command("pair_coeff 1 1 test.table.real lj_1_1");
+    command("pair_coeff 1 2 test.table.real lj_1_2");
+    command("pair_coeff 2 2 test.table.real lj_2_2");
+    command("run 0 post no");
+    END_HIDE_OUTPUT();
 
     double pnew;
     lmp->output->thermo->evaluate_keyword("press", &pnew);
@@ -665,13 +657,13 @@ TEST_F(PairUnitConvertTest, tersoff)
     // check if the prerequisite pair style is available
     if (!info->has_style("pair", "tersoff")) GTEST_SKIP();
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("units metal");
-    lmp->input->one("read_data test_pair_unit_convert.data");
-    lmp->input->one("pair_style tersoff");
-    lmp->input->one("pair_coeff * * SiC.tersoff Si C");
-    lmp->input->one("run 0 post no");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("units metal");
+    command("read_data test_pair_unit_convert.data");
+    command("pair_style tersoff");
+    command("pair_coeff * * SiC.tersoff Si C");
+    command("run 0 post no");
+    END_HIDE_OUTPUT();
 
     // copy pressure, energy, and force from first step
     double pold;
@@ -682,14 +674,14 @@ TEST_F(PairUnitConvertTest, tersoff)
         for (int j = 0; j < 3; ++j)
             fold[i][j] = f[i][j];
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("clear");
-    lmp->input->one("units real");
-    lmp->input->one("read_data test_pair_unit_convert.data");
-    lmp->input->one("pair_style tersoff");
-    lmp->input->one("pair_coeff * * SiC.tersoff Si C");
-    lmp->input->one("run 0 post no");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("clear");
+    command("units real");
+    command("read_data test_pair_unit_convert.data");
+    command("pair_style tersoff");
+    command("pair_coeff * * SiC.tersoff Si C");
+    command("run 0 post no");
+    END_HIDE_OUTPUT();
 
     double pnew;
     lmp->output->thermo->evaluate_keyword("press", &pnew);
@@ -708,13 +700,13 @@ TEST_F(PairUnitConvertTest, tersoff_mod)
     // check if the prerequisite pair style is available
     if (!info->has_style("pair", "tersoff/mod")) GTEST_SKIP();
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("units metal");
-    lmp->input->one("read_data test_pair_unit_convert.data");
-    lmp->input->one("pair_style tersoff/mod");
-    lmp->input->one("pair_coeff * * Si.tersoff.mod Si Si");
-    lmp->input->one("run 0 post no");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("units metal");
+    command("read_data test_pair_unit_convert.data");
+    command("pair_style tersoff/mod");
+    command("pair_coeff * * Si.tersoff.mod Si Si");
+    command("run 0 post no");
+    END_HIDE_OUTPUT();
 
     // copy pressure, energy, and force from first step
     double pold;
@@ -725,14 +717,14 @@ TEST_F(PairUnitConvertTest, tersoff_mod)
         for (int j = 0; j < 3; ++j)
             fold[i][j] = f[i][j];
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("clear");
-    lmp->input->one("units real");
-    lmp->input->one("read_data test_pair_unit_convert.data");
-    lmp->input->one("pair_style tersoff/mod");
-    lmp->input->one("pair_coeff * * Si.tersoff.mod Si Si");
-    lmp->input->one("run 0 post no");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("clear");
+    command("units real");
+    command("read_data test_pair_unit_convert.data");
+    command("pair_style tersoff/mod");
+    command("pair_coeff * * Si.tersoff.mod Si Si");
+    command("run 0 post no");
+    END_HIDE_OUTPUT();
 
     double pnew;
     lmp->output->thermo->evaluate_keyword("press", &pnew);
@@ -751,13 +743,13 @@ TEST_F(PairUnitConvertTest, tersoff_mod_c)
     // check if the prerequisite pair style is available
     if (!info->has_style("pair", "tersoff/mod/c")) GTEST_SKIP();
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("units metal");
-    lmp->input->one("read_data test_pair_unit_convert.data");
-    lmp->input->one("pair_style tersoff/mod/c");
-    lmp->input->one("pair_coeff * * Si.tersoff.modc Si Si");
-    lmp->input->one("run 0 post no");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("units metal");
+    command("read_data test_pair_unit_convert.data");
+    command("pair_style tersoff/mod/c");
+    command("pair_coeff * * Si.tersoff.modc Si Si");
+    command("run 0 post no");
+    END_HIDE_OUTPUT();
 
     // copy pressure, energy, and force from first step
     double pold;
@@ -768,14 +760,14 @@ TEST_F(PairUnitConvertTest, tersoff_mod_c)
         for (int j = 0; j < 3; ++j)
             fold[i][j] = f[i][j];
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("clear");
-    lmp->input->one("units real");
-    lmp->input->one("read_data test_pair_unit_convert.data");
-    lmp->input->one("pair_style tersoff/mod/c");
-    lmp->input->one("pair_coeff * * Si.tersoff.modc Si Si");
-    lmp->input->one("run 0 post no");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("clear");
+    command("units real");
+    command("read_data test_pair_unit_convert.data");
+    command("pair_style tersoff/mod/c");
+    command("pair_coeff * * Si.tersoff.modc Si Si");
+    command("run 0 post no");
+    END_HIDE_OUTPUT();
 
     double pnew;
     lmp->output->thermo->evaluate_keyword("press", &pnew);
@@ -794,13 +786,13 @@ TEST_F(PairUnitConvertTest, tersoff_table)
     // check if the prerequisite pair style is available
     if (!info->has_style("pair", "tersoff/table")) GTEST_SKIP();
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("units metal");
-    lmp->input->one("read_data test_pair_unit_convert.data");
-    lmp->input->one("pair_style tersoff/table");
-    lmp->input->one("pair_coeff * * SiC.tersoff Si C");
-    lmp->input->one("run 0 post no");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("units metal");
+    command("read_data test_pair_unit_convert.data");
+    command("pair_style tersoff/table");
+    command("pair_coeff * * SiC.tersoff Si C");
+    command("run 0 post no");
+    END_HIDE_OUTPUT();
 
     // copy pressure, energy, and force from first step
     double pold;
@@ -811,14 +803,14 @@ TEST_F(PairUnitConvertTest, tersoff_table)
         for (int j = 0; j < 3; ++j)
             fold[i][j] = f[i][j];
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("clear");
-    lmp->input->one("units real");
-    lmp->input->one("read_data test_pair_unit_convert.data");
-    lmp->input->one("pair_style tersoff/table");
-    lmp->input->one("pair_coeff * * SiC.tersoff Si C");
-    lmp->input->one("run 0 post no");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("clear");
+    command("units real");
+    command("read_data test_pair_unit_convert.data");
+    command("pair_style tersoff/table");
+    command("pair_coeff * * SiC.tersoff Si C");
+    command("run 0 post no");
+    END_HIDE_OUTPUT();
 
     double pnew;
     lmp->output->thermo->evaluate_keyword("press", &pnew);
@@ -837,13 +829,13 @@ TEST_F(PairUnitConvertTest, tersoff_zbl)
     // check if the prerequisite pair style is available
     if (!info->has_style("pair", "tersoff/zbl")) GTEST_SKIP();
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("units metal");
-    lmp->input->one("read_data test_pair_unit_convert.data");
-    lmp->input->one("pair_style tersoff/zbl");
-    lmp->input->one("pair_coeff * * SiC.tersoff.zbl Si C");
-    lmp->input->one("run 0 post no");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("units metal");
+    command("read_data test_pair_unit_convert.data");
+    command("pair_style tersoff/zbl");
+    command("pair_coeff * * SiC.tersoff.zbl Si C");
+    command("run 0 post no");
+    END_HIDE_OUTPUT();
 
     // copy pressure, energy, and force from first step
     double pold;
@@ -854,14 +846,14 @@ TEST_F(PairUnitConvertTest, tersoff_zbl)
         for (int j = 0; j < 3; ++j)
             fold[i][j] = f[i][j];
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("clear");
-    lmp->input->one("units real");
-    lmp->input->one("read_data test_pair_unit_convert.data");
-    lmp->input->one("pair_style tersoff/zbl");
-    lmp->input->one("pair_coeff * * SiC.tersoff.zbl Si C");
-    lmp->input->one("run 0 post no");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("clear");
+    command("units real");
+    command("read_data test_pair_unit_convert.data");
+    command("pair_style tersoff/zbl");
+    command("pair_coeff * * SiC.tersoff.zbl Si C");
+    command("run 0 post no");
+    END_HIDE_OUTPUT();
 
     double pnew;
     lmp->output->thermo->evaluate_keyword("press", &pnew);
@@ -880,14 +872,14 @@ TEST_F(PairUnitConvertTest, tersoff_zbl_omp)
     // check if the prerequisite pair style is available
     if (!info->has_style("pair", "tersoff/zbl/omp")) GTEST_SKIP();
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("package omp 4");
-    lmp->input->one("units metal");
-    lmp->input->one("read_data test_pair_unit_convert.data");
-    lmp->input->one("pair_style tersoff/zbl/omp");
-    lmp->input->one("pair_coeff * * SiC.tersoff.zbl Si C");
-    lmp->input->one("run 0 post no");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("package omp 4");
+    command("units metal");
+    command("read_data test_pair_unit_convert.data");
+    command("pair_style tersoff/zbl/omp");
+    command("pair_coeff * * SiC.tersoff.zbl Si C");
+    command("run 0 post no");
+    END_HIDE_OUTPUT();
 
     // copy pressure, energy, and force from first step
     double pold;
@@ -898,15 +890,15 @@ TEST_F(PairUnitConvertTest, tersoff_zbl_omp)
         for (int j = 0; j < 3; ++j)
             fold[i][j] = f[i][j];
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("clear");
-    lmp->input->one("package omp 4");
-    lmp->input->one("units real");
-    lmp->input->one("read_data test_pair_unit_convert.data");
-    lmp->input->one("pair_style tersoff/zbl/omp");
-    lmp->input->one("pair_coeff * * SiC.tersoff.zbl Si C");
-    lmp->input->one("run 0 post no");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("clear");
+    command("package omp 4");
+    command("units real");
+    command("read_data test_pair_unit_convert.data");
+    command("pair_style tersoff/zbl/omp");
+    command("pair_coeff * * SiC.tersoff.zbl Si C");
+    command("run 0 post no");
+    END_HIDE_OUTPUT();
 
     double pnew;
     lmp->output->thermo->evaluate_keyword("press", &pnew);
@@ -925,13 +917,13 @@ TEST_F(PairUnitConvertTest, vashishta)
     // check if the prerequisite pair style is available
     if (!info->has_style("pair", "vashishta")) GTEST_SKIP();
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("units metal");
-    lmp->input->one("read_data test_pair_unit_convert.data");
-    lmp->input->one("pair_style vashishta");
-    lmp->input->one("pair_coeff * * SiC.vashishta Si C");
-    lmp->input->one("run 0 post no");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("units metal");
+    command("read_data test_pair_unit_convert.data");
+    command("pair_style vashishta");
+    command("pair_coeff * * SiC.vashishta Si C");
+    command("run 0 post no");
+    END_HIDE_OUTPUT();
 
     // copy pressure, energy, and force from first step
     double pold;
@@ -942,14 +934,14 @@ TEST_F(PairUnitConvertTest, vashishta)
         for (int j = 0; j < 3; ++j)
             fold[i][j] = f[i][j];
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("clear");
-    lmp->input->one("units real");
-    lmp->input->one("read_data test_pair_unit_convert.data");
-    lmp->input->one("pair_style vashishta");
-    lmp->input->one("pair_coeff * * SiC.vashishta Si C");
-    lmp->input->one("run 0 post no");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("clear");
+    command("units real");
+    command("read_data test_pair_unit_convert.data");
+    command("pair_style vashishta");
+    command("pair_coeff * * SiC.vashishta Si C");
+    command("run 0 post no");
+    END_HIDE_OUTPUT();
 
     double pnew;
     lmp->output->thermo->evaluate_keyword("press", &pnew);
diff --git a/unittest/formats/test_potential_file_reader.cpp b/unittest/formats/test_potential_file_reader.cpp
index 4279c8d1a7..c25d1d49fe 100644
--- a/unittest/formats/test_potential_file_reader.cpp
+++ b/unittest/formats/test_potential_file_reader.cpp
@@ -29,82 +29,45 @@
 #include "gmock/gmock.h"
 #include "gtest/gtest.h"
 
+#include "../testing/core.h"
+
 #include <cstring>
 #include <iostream>
 #include <mpi.h>
 #include <vector>
 
-#if defined(OMPI_MAJOR_VERSION)
-const bool have_openmpi = true;
-#else
-const bool have_openmpi = false;
-#endif
-
 using namespace LAMMPS_NS;
 using ::testing::MatchesRegex;
 using utils::split_words;
 
-#define TEST_FAILURE(errmsg, ...)                                 \
-    if (Info::has_exceptions()) {                                 \
-        ::testing::internal::CaptureStdout();                     \
-        ASSERT_ANY_THROW({__VA_ARGS__});                          \
-        auto mesg = ::testing::internal::GetCapturedStdout();     \
-        ASSERT_THAT(mesg, MatchesRegex(errmsg));                  \
-    } else {                                                      \
-        if (!have_openmpi) {                                      \
-            ::testing::internal::CaptureStdout();                 \
-            ASSERT_DEATH({__VA_ARGS__}, "");                      \
-            auto mesg = ::testing::internal::GetCapturedStdout(); \
-            ASSERT_THAT(mesg, MatchesRegex(errmsg));              \
-        }                                                         \
-    }
-
 // whether to print verbose output (i.e. not capturing LAMMPS screen output).
 bool verbose = false;
 
-const int LAMMPS_NS::PairSW::NPARAMS_PER_LINE;
-const int LAMMPS_NS::PairComb::NPARAMS_PER_LINE;
-const int LAMMPS_NS::PairComb3::NPARAMS_PER_LINE;
-const int LAMMPS_NS::PairTersoff::NPARAMS_PER_LINE;
-const int LAMMPS_NS::PairTersoffMOD::NPARAMS_PER_LINE;
-const int LAMMPS_NS::PairTersoffMODC::NPARAMS_PER_LINE;
-const int LAMMPS_NS::PairTersoffZBL::NPARAMS_PER_LINE;
-const int LAMMPS_NS::PairGW::NPARAMS_PER_LINE;
-const int LAMMPS_NS::PairGWZBL::NPARAMS_PER_LINE;
-const int LAMMPS_NS::PairNb3bHarmonic::NPARAMS_PER_LINE;
-const int LAMMPS_NS::PairVashishta::NPARAMS_PER_LINE;
-const int LAMMPS_NS::PairTersoffTable::NPARAMS_PER_LINE;
+#if __cplusplus < 201703L
+constexpr int LAMMPS_NS::PairSW::NPARAMS_PER_LINE;
+constexpr int LAMMPS_NS::PairComb::NPARAMS_PER_LINE;
+constexpr int LAMMPS_NS::PairComb3::NPARAMS_PER_LINE;
+constexpr int LAMMPS_NS::PairTersoff::NPARAMS_PER_LINE;
+constexpr int LAMMPS_NS::PairTersoffMOD::NPARAMS_PER_LINE;
+constexpr int LAMMPS_NS::PairTersoffMODC::NPARAMS_PER_LINE;
+constexpr int LAMMPS_NS::PairTersoffZBL::NPARAMS_PER_LINE;
+constexpr int LAMMPS_NS::PairGW::NPARAMS_PER_LINE;
+constexpr int LAMMPS_NS::PairGWZBL::NPARAMS_PER_LINE;
+constexpr int LAMMPS_NS::PairNb3bHarmonic::NPARAMS_PER_LINE;
+constexpr int LAMMPS_NS::PairVashishta::NPARAMS_PER_LINE;
+constexpr int LAMMPS_NS::PairTersoffTable::NPARAMS_PER_LINE;
+#endif
 
-class PotentialFileReaderTest : public ::testing::Test {
-protected:
-    LAMMPS *lmp;
-
-    void SetUp() override
-    {
-        const char *args[] = {
-            "PotentialFileReaderTest", "-log", "none", "-echo", "screen", "-nocite"};
-        char **argv = (char **)args;
-        int argc    = sizeof(args) / sizeof(char *);
-        if (!verbose) ::testing::internal::CaptureStdout();
-        lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
-        if (!verbose) ::testing::internal::GetCapturedStdout();
-    }
-
-    void TearDown() override
-    {
-        if (!verbose) ::testing::internal::CaptureStdout();
-        delete lmp;
-        if (!verbose) ::testing::internal::GetCapturedStdout();
-    }
+class PotentialFileReaderTest : public LAMMPSTest {
 };
 
 // open for native units
 TEST_F(PotentialFileReaderTest, Sw_native)
 {
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("units metal");
+    BEGIN_HIDE_OUTPUT();
+    command("units metal");
     PotentialFileReader reader(lmp, "Si.sw", "Stillinger-Weber");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    END_HIDE_OUTPUT();
 
     auto line = reader.next_line(PairSW::NPARAMS_PER_LINE);
     ASSERT_EQ(utils::count_words(line), PairSW::NPARAMS_PER_LINE);
@@ -113,10 +76,10 @@ TEST_F(PotentialFileReaderTest, Sw_native)
 // open with supported conversion enabled
 TEST_F(PotentialFileReaderTest, Sw_conv)
 {
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("units real");
+    BEGIN_HIDE_OUTPUT();
+    command("units real");
     PotentialFileReader reader(lmp, "Si.sw", "Stillinger-Weber", utils::METAL2REAL);
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    END_HIDE_OUTPUT();
 
     auto line = reader.next_line(PairSW::NPARAMS_PER_LINE);
     ASSERT_EQ(utils::count_words(line), PairSW::NPARAMS_PER_LINE);
@@ -125,9 +88,9 @@ TEST_F(PotentialFileReaderTest, Sw_conv)
 // open without conversion enabled
 TEST_F(PotentialFileReaderTest, Sw_noconv)
 {
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("units real");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    BEGIN_HIDE_OUTPUT();
+    command("units real");
+    END_HIDE_OUTPUT();
 
     TEST_FAILURE(".*ERROR on proc.*potential.*requires metal units but real.*",
                  PotentialFileReader reader(lmp, "Si.sw", "Stillinger-Weber", utils::REAL2METAL););
@@ -135,10 +98,10 @@ TEST_F(PotentialFileReaderTest, Sw_noconv)
 
 TEST_F(PotentialFileReaderTest, Comb)
 {
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("units metal");
+    BEGIN_HIDE_OUTPUT();
+    command("units metal");
     PotentialFileReader reader(lmp, "ffield.comb", "COMB");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    END_HIDE_OUTPUT();
 
     auto line = reader.next_line(PairComb::NPARAMS_PER_LINE);
     ASSERT_EQ(utils::count_words(line), PairComb::NPARAMS_PER_LINE);
@@ -146,10 +109,10 @@ TEST_F(PotentialFileReaderTest, Comb)
 
 TEST_F(PotentialFileReaderTest, Comb3)
 {
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("units metal");
+    BEGIN_HIDE_OUTPUT();
+    command("units metal");
     PotentialFileReader reader(lmp, "ffield.comb3", "COMB3");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    END_HIDE_OUTPUT();
 
     auto line = reader.next_line(PairComb3::NPARAMS_PER_LINE);
     ASSERT_EQ(utils::count_words(line), PairComb3::NPARAMS_PER_LINE);
@@ -157,10 +120,10 @@ TEST_F(PotentialFileReaderTest, Comb3)
 
 TEST_F(PotentialFileReaderTest, Tersoff)
 {
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("units metal");
+    BEGIN_HIDE_OUTPUT();
+    command("units metal");
     PotentialFileReader reader(lmp, "Si.tersoff", "Tersoff");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    END_HIDE_OUTPUT();
 
     auto line = reader.next_line(PairTersoff::NPARAMS_PER_LINE);
     ASSERT_EQ(utils::count_words(line), PairTersoff::NPARAMS_PER_LINE);
@@ -168,10 +131,10 @@ TEST_F(PotentialFileReaderTest, Tersoff)
 
 TEST_F(PotentialFileReaderTest, TersoffMod)
 {
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("units metal");
+    BEGIN_HIDE_OUTPUT();
+    command("units metal");
     PotentialFileReader reader(lmp, "Si.tersoff.mod", "Tersoff/Mod");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    END_HIDE_OUTPUT();
 
     auto line = reader.next_line(PairTersoffMOD::NPARAMS_PER_LINE);
     ASSERT_EQ(utils::count_words(line), PairTersoffMOD::NPARAMS_PER_LINE);
@@ -179,10 +142,10 @@ TEST_F(PotentialFileReaderTest, TersoffMod)
 
 TEST_F(PotentialFileReaderTest, TersoffModC)
 {
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("units metal");
+    BEGIN_HIDE_OUTPUT();
+    command("units metal");
     PotentialFileReader reader(lmp, "Si.tersoff.modc", "Tersoff/ModC");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    END_HIDE_OUTPUT();
 
     auto line = reader.next_line(PairTersoffMODC::NPARAMS_PER_LINE);
     ASSERT_EQ(utils::count_words(line), PairTersoffMODC::NPARAMS_PER_LINE);
@@ -190,10 +153,10 @@ TEST_F(PotentialFileReaderTest, TersoffModC)
 
 TEST_F(PotentialFileReaderTest, TersoffTable)
 {
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("units metal");
+    BEGIN_HIDE_OUTPUT();
+    command("units metal");
     PotentialFileReader reader(lmp, "Si.tersoff", "TersoffTable");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    END_HIDE_OUTPUT();
 
     auto line = reader.next_line(PairTersoffTable::NPARAMS_PER_LINE);
     ASSERT_EQ(utils::count_words(line), PairTersoffTable::NPARAMS_PER_LINE);
@@ -201,10 +164,10 @@ TEST_F(PotentialFileReaderTest, TersoffTable)
 
 TEST_F(PotentialFileReaderTest, TersoffZBL)
 {
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("units metal");
+    BEGIN_HIDE_OUTPUT();
+    command("units metal");
     PotentialFileReader reader(lmp, "SiC.tersoff.zbl", "Tersoff/ZBL");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    END_HIDE_OUTPUT();
 
     auto line = reader.next_line(PairTersoffZBL::NPARAMS_PER_LINE);
     ASSERT_EQ(utils::count_words(line), PairTersoffZBL::NPARAMS_PER_LINE);
@@ -212,10 +175,10 @@ TEST_F(PotentialFileReaderTest, TersoffZBL)
 
 TEST_F(PotentialFileReaderTest, GW)
 {
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("units metal");
+    BEGIN_HIDE_OUTPUT();
+    command("units metal");
     PotentialFileReader reader(lmp, "SiC.gw", "GW");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    END_HIDE_OUTPUT();
 
     auto line = reader.next_line(PairGW::NPARAMS_PER_LINE);
     ASSERT_EQ(utils::count_words(line), PairGW::NPARAMS_PER_LINE);
@@ -223,10 +186,10 @@ TEST_F(PotentialFileReaderTest, GW)
 
 TEST_F(PotentialFileReaderTest, GWZBL)
 {
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("units metal");
+    BEGIN_HIDE_OUTPUT();
+    command("units metal");
     PotentialFileReader reader(lmp, "SiC.gw.zbl", "GW/ZBL");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    END_HIDE_OUTPUT();
 
     auto line = reader.next_line(PairGWZBL::NPARAMS_PER_LINE);
     ASSERT_EQ(utils::count_words(line), PairGWZBL::NPARAMS_PER_LINE);
@@ -234,10 +197,10 @@ TEST_F(PotentialFileReaderTest, GWZBL)
 
 TEST_F(PotentialFileReaderTest, Nb3bHarmonic)
 {
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("units real");
+    BEGIN_HIDE_OUTPUT();
+    command("units real");
     PotentialFileReader reader(lmp, "MOH.nb3b.harmonic", "NB3B Harmonic");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    END_HIDE_OUTPUT();
 
     auto line = reader.next_line(PairNb3bHarmonic::NPARAMS_PER_LINE);
     ASSERT_EQ(utils::count_words(line), PairNb3bHarmonic::NPARAMS_PER_LINE);
@@ -245,10 +208,10 @@ TEST_F(PotentialFileReaderTest, Nb3bHarmonic)
 
 TEST_F(PotentialFileReaderTest, Vashishta)
 {
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("units metal");
+    BEGIN_HIDE_OUTPUT();
+    command("units metal");
     PotentialFileReader reader(lmp, "SiC.vashishta", "Vashishta");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    END_HIDE_OUTPUT();
 
     auto line = reader.next_line(PairVashishta::NPARAMS_PER_LINE);
     ASSERT_EQ(utils::count_words(line), PairVashishta::NPARAMS_PER_LINE);
@@ -259,50 +222,111 @@ TEST_F(PotentialFileReaderTest, UnitConvert)
     PotentialFileReader *reader;
     int unit_convert, flag;
 
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("units metal");
+    BEGIN_HIDE_OUTPUT();
+    command("units metal");
     reader = new PotentialFileReader(lmp, "Si.sw", "Stillinger-Weber");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    END_HIDE_OUTPUT();
 
     unit_convert = reader->get_unit_convert();
     ASSERT_EQ(unit_convert, 0);
     delete reader;
 
-    if (!verbose) ::testing::internal::CaptureStdout();
+    BEGIN_HIDE_OUTPUT();
     flag   = utils::get_supported_conversions(utils::UNKNOWN);
     reader = new PotentialFileReader(lmp, "Si.sw", "Stillinger-Weber", flag);
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    END_HIDE_OUTPUT();
 
     unit_convert = reader->get_unit_convert();
     ASSERT_EQ(unit_convert, 0);
     delete reader;
 
-    if (!verbose) ::testing::internal::CaptureStdout();
+    BEGIN_HIDE_OUTPUT();
     flag   = utils::get_supported_conversions(utils::ENERGY);
     reader = new PotentialFileReader(lmp, "Si.sw", "Stillinger-Weber", flag);
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    END_HIDE_OUTPUT();
 
     unit_convert = reader->get_unit_convert();
     ASSERT_EQ(unit_convert, 0);
     delete reader;
 
-    if (!verbose) ::testing::internal::CaptureStdout();
+    BEGIN_HIDE_OUTPUT();
     flag = utils::get_supported_conversions(utils::ENERGY);
-    lmp->input->one("units real");
+    command("units real");
     reader = new PotentialFileReader(lmp, "Si.sw", "Stillinger-Weber", flag);
-    if (!verbose) ::testing::internal::GetCapturedStdout();
+    END_HIDE_OUTPUT();
 
     unit_convert = reader->get_unit_convert();
     ASSERT_EQ(unit_convert, utils::METAL2REAL);
     delete reader;
 }
 
+class OpenPotentialTest : public LAMMPSTest {
+};
+
+// open for native units
+TEST_F(OpenPotentialTest, Sw_native)
+{
+    int convert_flag = utils::get_supported_conversions(utils::ENERGY);
+    BEGIN_CAPTURE_OUTPUT();
+    command("units metal");
+    FILE *fp    = utils::open_potential("Si.sw", lmp, &convert_flag);
+    auto text   = END_CAPTURE_OUTPUT();
+    double conv = utils::get_conversion_factor(utils::ENERGY, convert_flag);
+
+    ASSERT_NE(fp, nullptr);
+    ASSERT_DOUBLE_EQ(conv, 1.0);
+    fclose(fp);
+}
+
+// open with supported conversion enabled
+TEST_F(OpenPotentialTest, Sw_conv)
+{
+    int convert_flag = utils::get_supported_conversions(utils::ENERGY);
+    ASSERT_EQ(convert_flag, utils::METAL2REAL | utils::REAL2METAL);
+    BEGIN_HIDE_OUTPUT();
+    command("units real");
+    FILE *fp    = utils::open_potential("Si.sw", lmp, &convert_flag);
+    auto text   = END_CAPTURE_OUTPUT();
+    double conv = utils::get_conversion_factor(utils::ENERGY, convert_flag);
+
+    ASSERT_NE(fp, nullptr);
+    ASSERT_EQ(convert_flag, utils::METAL2REAL);
+    ASSERT_DOUBLE_EQ(conv, 23.060549);
+    fclose(fp);
+}
+
+// open with conversion disabled
+TEST_F(OpenPotentialTest, Sw_noconv)
+{
+    BEGIN_HIDE_OUTPUT();
+    command("units real");
+    END_HIDE_OUTPUT();
+    TEST_FAILURE(".*potential.*requires metal units but real.*",
+                 utils::open_potential("Si.sw", lmp, nullptr););
+    BEGIN_HIDE_OUTPUT();
+    command("units lj");
+    END_HIDE_OUTPUT();
+    int convert_flag = utils::get_supported_conversions(utils::UNKNOWN);
+    ASSERT_EQ(convert_flag, utils::NOCONVERT);
+}
+
+// open non-existing potential
+TEST_F(OpenPotentialTest, No_file)
+{
+    int convert_flag = utils::get_supported_conversions(utils::ENERGY);
+    BEGIN_HIDE_OUTPUT();
+    command("units metal");
+    FILE *fp = utils::open_potential("Unknown.sw", lmp, &convert_flag);
+    END_HIDE_OUTPUT();
+    ASSERT_EQ(fp,nullptr);
+}
+
 int main(int argc, char **argv)
 {
     MPI_Init(&argc, &argv);
     ::testing::InitGoogleMock(&argc, argv);
 
-    if (have_openmpi && !LAMMPS_NS::Info::has_exceptions())
+    if (Info::get_mpi_vendor() == "Open MPI" && !LAMMPS_NS::Info::has_exceptions())
         std::cout << "Warning: using OpenMPI without exceptions. "
                      "Death tests will be skipped\n";
 
diff --git a/unittest/python/CMakeLists.txt b/unittest/python/CMakeLists.txt
index d5328b1cfe..b51d6e340a 100644
--- a/unittest/python/CMakeLists.txt
+++ b/unittest/python/CMakeLists.txt
@@ -8,7 +8,7 @@ add_executable(test_python_package test_python_package.cpp)
 target_link_libraries(test_python_package PRIVATE lammps GTest::GMock GTest::GTest)
 target_compile_definitions(test_python_package PRIVATE -DTEST_INPUT_FOLDER=${TEST_INPUT_FOLDER})
 add_test(NAME PythonPackage COMMAND test_python_package WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
-set_tests_properties(PythonPackage PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${CMAKE_CURRENT_BINARY_DIR}:${LAMMPS_PYTHON_DIR}:$ENV{PYTHONPATH}")
+set_tests_properties(PythonPackage PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR};PYTHONPATH=${CMAKE_CURRENT_BINARY_DIR}:${LAMMPS_PYTHON_DIR}:$ENV{PYTHONPATH};PYTHONUNBUFFERED=1")
 
 # we must have shared libraries enabled for testing the python module
 if(NOT BUILD_SHARED_LIBS)
@@ -28,6 +28,7 @@ endif()
 if(Python_EXECUTABLE)
   # prepare to augment the environment so that the LAMMPS python module and the shared library is found.
   set(PYTHON_TEST_ENVIRONMENT PYTHONPATH=${LAMMPS_PYTHON_DIR}:$ENV{PYTHONPATH})
+  list(APPEND PYTHON_TEST_ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
   if(APPLE)
     list(APPEND PYTHON_TEST_ENVIRONMENT "DYLD_LIBRARY_PATH=${CMAKE_BINARY_DIR}:$ENV{DYLD_LIBRARY_PATH};LAMMPS_CMAKE_CACHE=${CMAKE_BINARY_DIR}/CMakeCache.txt")
   else()
@@ -79,6 +80,11 @@ if(Python_EXECUTABLE)
            COMMAND ${PYTHON_TEST_RUNNER} ${CMAKE_CURRENT_SOURCE_DIR}/python-pylammps.py -v
            WORKING_DIRECTORY ${EXECUTABLE_OUTPUT_PATH})
   set_tests_properties(PythonPyLammps PROPERTIES ENVIRONMENT "${PYTHON_TEST_ENVIRONMENT}")
+
+  add_test(NAME PythonFormats
+           COMMAND ${PYTHON_TEST_RUNNER} ${CMAKE_CURRENT_SOURCE_DIR}/python-formats.py -v
+           WORKING_DIRECTORY ${EXECUTABLE_OUTPUT_PATH})
+  set_tests_properties(PythonFormats PROPERTIES ENVIRONMENT "${PYTHON_TEST_ENVIRONMENT}")
 else()
   message(STATUS "Skipping Tests for the LAMMPS Python Module: no suitable Python interpreter")
 endif()
diff --git a/unittest/python/func.py b/unittest/python/func.py
index 27704660a6..cf8db41670 100644
--- a/unittest/python/func.py
+++ b/unittest/python/func.py
@@ -4,6 +4,16 @@ from __future__ import print_function
 def square(val):
     return val*val
 
+def bool_to_val(txt):
+    if txt.upper() in ["TRUE", "YES"]:
+        return 1.0
+    return 0.0
+
+def val_to_bool(val):
+    if val != 0:
+        return "True"
+    return "False"
+
 def printnum():
     print("2.25")
 
@@ -11,8 +21,10 @@ def printtxt():
     print("sometext")
 
 def getidxvar(lmpptr):
-    from lammps import lammps, LMP_VAR_EQUAL
+    from lammps import lammps
     lmp = lammps(ptr=lmpptr)
-
-    val = lmp.extract_variable("idx",None,LMP_VAR_EQUAL)
+    val = lmp.extract_variable("idx")
     print(val)
+
+def longstr():
+    return "Lorem ipsum dolor sit amet, consectetur adipiscing elit. Praesent metus."
diff --git a/unittest/python/python-commands.py b/unittest/python/python-commands.py
index 4c80e8d227..f3526d6d4b 100644
--- a/unittest/python/python-commands.py
+++ b/unittest/python/python-commands.py
@@ -1,6 +1,17 @@
 
 import sys,os,unittest
-from lammps import lammps, LMP_VAR_ATOM
+from lammps import lammps, LMP_VAR_ATOM, LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR
+
+has_manybody=False
+try:
+    machine=None
+    if 'LAMMPS_MACHINE_NAME' in os.environ:
+        machine=os.environ['LAMMPS_MACHINE_NAME']
+    lmp=lammps(name=machine)
+    has_manybody = lmp.has_style("pair","sw")
+    lmp.close()
+except:
+    pass
 
 class PythonCommand(unittest.TestCase):
 
@@ -85,36 +96,35 @@ create_atoms 1 single &
         natoms = self.lmp.get_natoms()
         self.assertEqual(natoms,2)
 
-    def testNeighborList(self):
-        self.lmp.command("units lj")
-        self.lmp.command("atom_style atomic")
-        self.lmp.command("atom_modify map array")
-        self.lmp.command("boundary f f f")
-        self.lmp.command("region box block 0 2 0 2 0 2")
-        self.lmp.command("create_box 1 box")
-
-        x = [
-          1.0, 1.0, 1.0,
-          1.0, 1.0, 1.5
-        ]
+    def testNeighborListSimple(self):
+        self.lmp.commands_string("""
+        units lj
+        atom_style atomic
+        atom_modify map array
+        boundary f f f
+        region box block 0 2 0 2 0 2
+        create_box 1 box""")
 
+        x = [ 1.0, 1.0, 1.0,  1.0, 1.0, 1.5 ]
         types = [1, 1]
 
         self.assertEqual(self.lmp.create_atoms(2, id=None, type=types, x=x), 2)
         nlocal = self.lmp.extract_global("nlocal")
         self.assertEqual(nlocal, 2)
 
-        self.lmp.command("mass 1 1.0")
-        self.lmp.command("velocity all create 3.0 87287")
-        self.lmp.command("pair_style lj/cut 2.5")
-        self.lmp.command("pair_coeff 1 1 1.0 1.0 2.5")
-        self.lmp.command("neighbor 0.1 bin")
-        self.lmp.command("neigh_modify every 20 delay 0 check no")
+        self.lmp.commands_string("""
+        mass 1 1.0
+        velocity all create 3.0 87287
+        pair_style lj/cut 2.5
+        pair_coeff 1 1 1.0 1.0 2.5
+        neighbor 0.1 bin
+        neigh_modify every 20 delay 0 check no
+        run 0 post no""")
 
-        self.lmp.command("run 0")
-
-        self.assertEqual(self.lmp.find_pair_neighlist("lj/cut"), 0)
-        nlist = self.lmp.get_neighlist(0)
+        idx = self.lmp.find_pair_neighlist("lj/cut")
+        self.assertNotEqual(idx, -1)
+        self.assertEqual(self.lmp.find_pair_neighlist("morse"), -1)
+        nlist = self.lmp.get_neighlist(idx)
         self.assertEqual(len(nlist), 2)
         atom_i, numneigh_i, neighbors_i = nlist[0]
         atom_j, numneigh_j, _ = nlist[1]
@@ -127,6 +137,193 @@ create_atoms 1 single &
 
         self.assertEqual(1, neighbors_i[0])
 
+    def testNeighborListHalf(self):
+        self.lmp.commands_string("""
+        boundary f f f
+        units real
+        region box block -5 5 -5 5 -5 5
+        create_box 1 box
+        mass 1 1.0
+        pair_style lj/cut 4.0
+        pair_coeff 1 1 0.2 2.0
+        """)
+        x = [ 0.0,  0.0,  0.0,  -1.1,  0.0,  0.0,  1.0,  0.0,  0.0,
+              0.0, -1.1,  0.0,   0.0,  1.0,  0.0,  0.0,  0.0, -1.1,
+              0.0,  0.0,  1.0 ]
+        tags = [1, 2, 3, 4, 5, 6, 7]
+        types = [1, 1, 1, 1, 1, 1, 1]
+
+        self.assertEqual(self.lmp.create_atoms(7, id=tags, type=types, x=x), 7)
+        nlocal = self.lmp.extract_global("nlocal")
+        self.assertEqual(nlocal, 7)
+
+        self.lmp.command("run 0 post no")
+
+        self.assertEqual(self.lmp.find_pair_neighlist("lj/cut"),0)
+        nlist = self.lmp.get_neighlist(0)
+        self.assertEqual(nlist.size, 7)
+        for i in range(0,nlist.size):
+            idx, num, neighs = nlist.get(i)
+            self.assertEqual(idx,i)
+            self.assertEqual(num,nlocal-1-i)
+
+        # look up neighbor list by atom index
+        num, neighs = nlist.find(2)
+        self.assertEqual(num,4)
+        self.assertIsNotNone(neighs,None)
+        # this one will fail
+        num, neighs = nlist.find(10)
+        self.assertEqual(num,-1)
+        self.assertIsNone(neighs,None)
+
+    @unittest.skipIf(not has_manybody,"Full neighbor list test for manybody potential")
+    def testNeighborListFull(self):
+        self.lmp.commands_string("""
+        boundary f f f
+        units metal
+        region box block -5 5 -5 5 -5 5
+        create_box 1 box
+        mass 1 1.0
+        pair_style sw
+        pair_coeff * * Si.sw Si
+        """)
+        x = [ 0.0,  0.0,  0.0,  -1.1,  0.0,  0.0,  1.0,  0.0,  0.0,
+              0.0, -1.1,  0.0,   0.0,  1.0,  0.0,  0.0,  0.0, -1.1,
+              0.0,  0.0,  1.0 ]
+        tags = [1, 2, 3, 4, 5, 6, 7]
+        types = [1, 1, 1, 1, 1, 1, 1]
+
+        self.assertEqual(self.lmp.create_atoms(7, id=tags, type=types, x=x), 7)
+        nlocal = self.lmp.extract_global("nlocal")
+        self.assertEqual(nlocal, 7)
+
+        self.lmp.command("run 0 post no")
+
+        self.assertEqual(self.lmp.find_pair_neighlist("sw"),0)
+        nlist = self.lmp.get_neighlist(0)
+        self.assertEqual(nlist.size, 7)
+        for i in range(0,nlist.size):
+            idx, num, neighs = nlist.get(i)
+            self.assertEqual(idx,i)
+            self.assertEqual(num,nlocal-1)
+
+    @unittest.skipIf(not has_manybody,"Hybrid neighbor list test for manybody potential")
+    def testNeighborListHybrid(self):
+        self.lmp.commands_string("""
+        boundary f f f
+        units metal
+        region box block -5 5 -5 5 -5 5
+        create_box 2 box
+        mass * 1.0
+        pair_style hybrid/overlay morse 4.0 lj/cut 4.0 lj/cut 4.0 sw
+        pair_coeff * * sw Si.sw Si NULL
+        pair_coeff 1 2 morse 0.2 2.0 2.0
+        pair_coeff 2 2 lj/cut 1 0.1 2.0
+        pair_coeff * * lj/cut 2 0.01 2.0
+        """)
+        x = [ 0.0,  0.0,  0.0,  -1.1,  0.0,  0.0,  1.0,  0.0,  0.0,
+              0.0, -1.1,  0.0,   0.0,  1.0,  0.0,  0.0,  0.0, -1.1,
+              0.0,  0.0,  1.0 ]
+        tags = [1, 2, 3, 4, 5, 6, 7]
+        types = [1, 1, 1, 1, 2, 2, 2]
+
+        self.assertEqual(self.lmp.create_atoms(7, id=tags, type=types, x=x), 7)
+        nlocal = self.lmp.extract_global("nlocal")
+        self.assertEqual(nlocal, 7)
+
+        self.lmp.command("run 0 post no")
+
+        # valid and invalid lookups
+        self.assertNotEqual(self.lmp.find_pair_neighlist("sw"),-1)
+        self.assertNotEqual(self.lmp.find_pair_neighlist("morse"),-1)
+        self.assertNotEqual(self.lmp.find_pair_neighlist("lj/cut",nsub=1),-1)
+        self.assertNotEqual(self.lmp.find_pair_neighlist("lj/cut",nsub=2),-1)
+        self.assertEqual(self.lmp.find_pair_neighlist("lj/cut"),-1)
+        self.assertEqual(self.lmp.find_pair_neighlist("hybrid/overlay"),-1)
+        self.assertNotEqual(self.lmp.get_neighlist(4).size,0)
+        self.assertEqual(self.lmp.get_neighlist(5).size,-1)
+
+        # full neighbor list for 4 type 1 atoms
+        # all have 3 type 1 atom neighbors
+        nlist = self.lmp.get_neighlist(self.lmp.find_pair_neighlist("sw"))
+        self.assertEqual(nlist.size, 4)
+        for i in range(0,nlist.size):
+            idx, num, neighs = nlist.get(i)
+            self.assertEqual(idx,i)
+            self.assertEqual(num,3)
+
+        # half neighbor list for all pairs between type 1 and type 2
+        # 4 type 1 atoms with 3 type 2 neighbors and 3 type 2 atoms without neighbors
+        nlist = self.lmp.get_neighlist(self.lmp.find_pair_neighlist("morse"))
+        self.assertEqual(nlist.size, 7)
+        for i in range(0,nlist.size):
+            idx, num, neighs = nlist.get(i)
+            if (i < 4): self.assertEqual(num,3)
+            else: self.assertEqual(num,0)
+
+        # half neighbor list between type 2 atoms only
+        # 3 pairs with 2, 1, 0 neighbors
+        nlist = self.lmp.get_neighlist(self.lmp.find_pair_neighlist("lj/cut",nsub=1))
+        self.assertEqual(nlist.size, 3)
+        for i in range(0,nlist.size):
+            idx, num, neighs = nlist.get(i)
+            self.assertEqual(num,2-i)
+
+        # half neighbor list between all pairs. same as simple lj/cut case
+        nlist = self.lmp.get_neighlist(self.lmp.find_pair_neighlist("lj/cut",nsub=2))
+        self.assertEqual(nlist.size, 7)
+        for i in range(0,nlist.size):
+            idx, num, neighs = nlist.get(i)
+            self.assertEqual(num,nlocal-1-i)
+
+    def testNeighborListCompute(self):
+        self.lmp.commands_string("""
+        boundary f f f
+        units real
+        region box block -5 5 -5 5 -5 5
+        create_box 1 box
+        mass 1 1.0
+        pair_style lj/cut 4.0
+        pair_coeff 1 1 0.2 2.0
+        compute dist all pair/local dist
+        fix dist all ave/histo 1 1 1 0.0 3.0 4 c_dist mode vector
+        thermo_style custom f_dist[*]
+        """)
+        x = [ 0.0,  0.0,  0.0,  -1.1,  0.0,  0.0,  1.0,  0.0,  0.0,
+              0.0, -1.1,  0.0,   0.0,  1.0,  0.0,  0.0,  0.0, -1.1,
+              0.0,  0.0,  1.0 ]
+        tags = [1, 2, 3, 4, 5, 6, 7]
+        types = [1, 1, 1, 1, 1, 1, 1]
+
+        self.assertEqual(self.lmp.create_atoms(7, id=tags, type=types, x=x), 7)
+        nlocal = self.lmp.extract_global("nlocal")
+        self.assertEqual(nlocal, 7)
+
+        self.lmp.command("run 0 post no")
+        # check compute data from histogram summary
+        nhisto = self.lmp.extract_fix("dist",LMP_STYLE_GLOBAL,LMP_TYPE_VECTOR,nrow=0)
+        nskip = self.lmp.extract_fix("dist",LMP_STYLE_GLOBAL,LMP_TYPE_VECTOR,nrow=1)
+        minval = self.lmp.extract_fix("dist",LMP_STYLE_GLOBAL,LMP_TYPE_VECTOR,nrow=2)
+        maxval = self.lmp.extract_fix("dist",LMP_STYLE_GLOBAL,LMP_TYPE_VECTOR,nrow=3)
+        # 21 pair distances counted, none skipped, smallest 1.0, largest 2.1
+        self.assertEqual(nhisto,21)
+        self.assertEqual(nskip,0)
+        self.assertEqual(minval,1.0)
+        self.assertEqual(maxval,2.1)
+
+        self.assertNotEqual(self.lmp.find_pair_neighlist("lj/cut"),-1)
+        self.assertNotEqual(self.lmp.find_compute_neighlist("dist"),-1)
+        self.assertEqual(self.lmp.find_compute_neighlist("xxx"),-1)
+        self.assertEqual(self.lmp.find_fix_neighlist("dist"),-1)
+
+        # the compute has a half neighbor list
+        nlist = self.lmp.get_neighlist(self.lmp.find_compute_neighlist("dist"))
+        self.assertEqual(nlist.size, 7)
+        for i in range(0,nlist.size):
+            idx, num, neighs = nlist.get(i)
+            self.assertEqual(idx,i)
+            self.assertEqual(num,nlocal-1-i)
+
     def test_extract_box_non_periodic(self):
         self.lmp.command("boundary f f f")
         self.lmp.command("region box block 0 2 0 2 0 2")
@@ -240,17 +437,9 @@ create_atoms 1 single &
 
         state = {
             "step": 0,
-            "elapsed" : 0.0,
-            "elaplong": 0,
             "dt" : 0.005,
             "time" : 0.0,
             "atoms" : 2.0,
-            "temp" : 0,
-            "press" : 0,
-            "pe" : 0.0,
-            "ke" : 0.0,
-            "etotal" : 0.0,
-            "enthalpy" : 0.0,
             "vol" : 8.0,
             "lx" : 2.0,
             "ly" : 2.0,
@@ -267,15 +456,43 @@ create_atoms 1 single &
             result = self.lmp.get_thermo(key)
             self.assertEqual(value, result, key)
 
-    def test_extract_global_double(self):
+    def test_extract_global(self):
         self.lmp.command("region box block -1 1 -2 2 -3 3")
         self.lmp.command("create_box 1 box")
+        self.assertEqual(self.lmp.extract_global("units"), "lj")
+        self.assertEqual(self.lmp.extract_global("ntimestep"), 0)
+        self.assertEqual(self.lmp.extract_global("dt"), 0.005)
+
         self.assertEqual(self.lmp.extract_global("boxxlo"), -1.0)
         self.assertEqual(self.lmp.extract_global("boxxhi"), 1.0)
         self.assertEqual(self.lmp.extract_global("boxylo"), -2.0)
         self.assertEqual(self.lmp.extract_global("boxyhi"), 2.0)
         self.assertEqual(self.lmp.extract_global("boxzlo"), -3.0)
         self.assertEqual(self.lmp.extract_global("boxzhi"), 3.0)
+        self.assertEqual(self.lmp.extract_global("boxlo"), [-1.0, -2.0, -3.0])
+        self.assertEqual(self.lmp.extract_global("boxhi"), [1.0, 2.0, 3.0])
+        self.assertEqual(self.lmp.extract_global("sublo"), [-1.0, -2.0, -3.0])
+        self.assertEqual(self.lmp.extract_global("subhi"), [1.0, 2.0, 3.0])
+        self.assertEqual(self.lmp.extract_global("periodicity"), [1,1,1])
+        self.assertEqual(self.lmp.extract_global("triclinic"), 0)
+        self.assertEqual(self.lmp.extract_global("sublo_lambda"), None)
+        self.assertEqual(self.lmp.extract_global("subhi_lambda"), None)
+        self.assertEqual(self.lmp.extract_global("respa_levels"), None)
+        self.assertEqual(self.lmp.extract_global("respa_dt"), None)
+
+        # set and initialize r-RESPA
+        self.lmp.command("run_style respa 3 5 2 pair 2 kspace 3")
+        self.lmp.command("mass * 1.0")
+        self.lmp.command("run 1 post no")
+        self.assertEqual(self.lmp.extract_global("ntimestep"), 1)
+        self.assertEqual(self.lmp.extract_global("respa_levels"), 3)
+        self.assertEqual(self.lmp.extract_global("respa_dt"), [0.0005, 0.0025, 0.005])
+
+        # checks only for triclinic boxes
+        self.lmp.command("change_box all triclinic")
+        self.assertEqual(self.lmp.extract_global("triclinic"), 1)
+        self.assertEqual(self.lmp.extract_global("sublo_lambda"), [0.0, 0.0, 0.0])
+        self.assertEqual(self.lmp.extract_global("subhi_lambda"), [1.0, 1.0, 1.0])
 
 ##############################
 if __name__ == "__main__":
diff --git a/unittest/python/python-formats.py b/unittest/python/python-formats.py
new file mode 100644
index 0000000000..ca877b8305
--- /dev/null
+++ b/unittest/python/python-formats.py
@@ -0,0 +1,91 @@
+import os
+import unittest
+from lammps.formats import LogFile, AvgChunkFile
+
+EXAMPLES_DIR=os.path.abspath(os.path.join(__file__, '..', '..', '..', 'examples'))
+
+DEFAULT_STYLE_EXAMPLE_LOG="melt/log.8Apr21.melt.g++.1"
+MULTI_STYLE_EXAMPLE_LOG="peptide/log.27Nov18.peptide.g++.1"
+AVG_CHUNK_FILE="VISCOSITY/profile.13Oct16.nemd.2d.g++.1"
+
+class Logfiles(unittest.TestCase):
+    def testLogFileNotFound(self):
+        with self.assertRaises(FileNotFoundError):
+            LogFile('test.log')
+
+    def testDefaultLogFile(self):
+        log = LogFile(os.path.join(EXAMPLES_DIR, DEFAULT_STYLE_EXAMPLE_LOG))
+        self.assertEqual(len(log.runs), 1)
+        run = log.runs[0]
+        self.assertEqual(len(run.keys()), 6)
+        self.assertIn("Step", run)
+        self.assertIn("Temp", run)
+        self.assertIn("E_pair", run)
+        self.assertIn("E_mol", run)
+        self.assertIn("TotEng", run)
+        self.assertIn("Press", run)
+        self.assertEqual(len(run["Step"]), 6)
+        self.assertEqual(len(run["Temp"]), 6)
+        self.assertEqual(len(run["E_pair"]), 6)
+        self.assertEqual(len(run["E_mol"]), 6)
+        self.assertEqual(len(run["TotEng"]), 6)
+        self.assertEqual(len(run["Press"]), 6)
+        self.assertEqual(log.runs[0]["Step"], [0, 50, 100, 150, 200, 250])
+
+    def testMultiLogFile(self):
+        log = LogFile(os.path.join(EXAMPLES_DIR, MULTI_STYLE_EXAMPLE_LOG))
+        self.assertEqual(len(log.runs), 1)
+        run0 = log.runs[0]
+
+        self.assertEqual(len(run0.keys()), 14)
+        self.assertIn("Step", run0)
+        self.assertIn("CPU", run0)
+        self.assertIn("TotEng", run0)
+        self.assertIn("KinEng", run0)
+        self.assertIn("Temp", run0)
+        self.assertIn("PotEng", run0)
+        self.assertIn("E_bond", run0)
+        self.assertIn("E_angle", run0)
+        self.assertIn("E_dihed", run0)
+        self.assertIn("E_impro", run0)
+        self.assertIn("E_vdwl", run0)
+        self.assertIn("E_coul", run0)
+        self.assertIn("E_long", run0)
+        self.assertIn("Press", run0)
+
+        for k in run0:
+            self.assertEqual(len(run0[k]), 7)
+
+        self.assertEqual(run0["Step"], list(range(0,350, 50)))
+
+
+class AvgChunkFiles(unittest.TestCase):
+    def testAvgChunkFileNotFound(self):
+        with self.assertRaises(FileNotFoundError):
+            AvgChunkFile('test.log')
+
+    def testRead(self):
+        cfile = AvgChunkFile(os.path.join(EXAMPLES_DIR, AVG_CHUNK_FILE))
+        self.assertEqual(cfile.fix_name, "4")
+        self.assertEqual(cfile.group_name, "all")
+        self.assertEqual(cfile.timesteps, list(range(10000, 110000, 5000)))
+
+        ntimesteps = len(cfile.timesteps)
+        ntotal_count = len(cfile.total_count)
+        nchunks = len(cfile.chunks)
+        self.assertEqual(ntimesteps, ntotal_count)
+        self.assertEqual(nchunks, 20)
+
+        for i in range(1, nchunks+1):
+            chunk  = cfile.chunks[i-1];
+            self.assertEqual(chunk['id'], i)
+            self.assertEqual(len(chunk['coord']), ntimesteps)
+            self.assertEqual(len(chunk['ncount']), ntimesteps)
+            self.assertIn("vx", chunk)
+            self.assertEqual(len(chunk['vx']), ntimesteps)
+
+        self.assertEqual(len(chunk['coord'][0]), 1)
+
+
+if __name__ == "__main__":
+    unittest.main()
diff --git a/unittest/python/python-numpy.py b/unittest/python/python-numpy.py
index 9f1d5f12c8..dc121691ab 100644
--- a/unittest/python/python-numpy.py
+++ b/unittest/python/python-numpy.py
@@ -4,6 +4,17 @@ from lammps import lammps, LAMMPS_INT, LMP_STYLE_GLOBAL, LMP_STYLE_LOCAL, \
                    LMP_VAR_ATOM
 from ctypes import c_void_p
 
+has_manybody=False
+try:
+    machine=None
+    if 'LAMMPS_MACHINE_NAME' in os.environ:
+        machine=os.environ['LAMMPS_MACHINE_NAME']
+    lmp=lammps(name=machine)
+    has_manybody = lmp.has_style("pair","sw")
+    lmp.close()
+except:
+    pass
+
 try:
     import numpy
     NUMPY_INSTALLED = True
@@ -137,36 +148,34 @@ class PythonNumpy(unittest.TestCase):
         self.assertTrue((x[1] == (1.0, 1.0, 1.5)).all())
         self.assertEqual(len(v), 2)
 
-    def testNeighborList(self):
-        self.lmp.command("units lj")
-        self.lmp.command("atom_style atomic")
-        self.lmp.command("atom_modify map array")
-        self.lmp.command("boundary f f f")
-        self.lmp.command("region box block 0 2 0 2 0 2")
-        self.lmp.command("create_box 1 box")
-
-        x = [
-          1.0, 1.0, 1.0,
-          1.0, 1.0, 1.5
-        ]
+    def testNeighborListSimple(self):
+        self.lmp.commands_string("""
+        units lj
+        atom_style atomic
+        atom_modify map array
+        boundary f f f
+        region box block 0 2 0 2 0 2
+        create_box 1 box""")
 
+        x = [ 1.0, 1.0, 1.0,  1.0, 1.0, 1.5 ]
         types = [1, 1]
 
         self.assertEqual(self.lmp.create_atoms(2, id=None, type=types, x=x), 2)
         nlocal = self.lmp.extract_global("nlocal")
         self.assertEqual(nlocal, 2)
 
-        self.lmp.command("mass 1 1.0")
-        self.lmp.command("velocity all create 3.0 87287")
-        self.lmp.command("pair_style lj/cut 2.5")
-        self.lmp.command("pair_coeff 1 1 1.0 1.0 2.5")
-        self.lmp.command("neighbor 0.1 bin")
-        self.lmp.command("neigh_modify every 20 delay 0 check no")
+        self.lmp.commands_string("""
+        mass 1 1.0
+        velocity all create 3.0 87287
+        pair_style lj/cut 2.5
+        pair_coeff 1 1 1.0 1.0 2.5
+        neighbor 0.1 bin
+        neigh_modify every 20 delay 0 check no
+        run 0 post no""")
 
-        self.lmp.command("run 0")
-
-        self.assertEqual(self.lmp.find_pair_neighlist("lj/cut"), 0)
-        nlist = self.lmp.numpy.get_neighlist(0)
+        idx = self.lmp.find_pair_neighlist("lj/cut")
+        self.assertNotEqual(idx, -1)
+        nlist = self.lmp.numpy.get_neighlist(idx)
         self.assertEqual(len(nlist), 2)
         atom_i, neighbors_i = nlist[0]
         atom_j, neighbors_j = nlist[1]
@@ -180,6 +189,192 @@ class PythonNumpy(unittest.TestCase):
         self.assertIn(1, neighbors_i)
         self.assertNotIn(0, neighbors_j)
 
+    def testNeighborListHalf(self):
+        self.lmp.commands_string("""
+        boundary f f f
+        units real
+        region box block -5 5 -5 5 -5 5
+        create_box 1 box
+        mass 1 1.0
+        pair_style lj/cut 4.0
+        pair_coeff 1 1 0.2 2.0
+        """)
+        x = [ 0.0,  0.0,  0.0,  -1.1,  0.0,  0.0,  1.0,  0.0,  0.0,
+              0.0, -1.1,  0.0,   0.0,  1.0,  0.0,  0.0,  0.0, -1.1,
+              0.0,  0.0,  1.0 ]
+        tags = [1, 2, 3, 4, 5, 6, 7]
+        types = [1, 1, 1, 1, 1, 1, 1]
+
+        self.assertEqual(self.lmp.create_atoms(7, id=tags, type=types, x=x), 7)
+        nlocal = self.lmp.extract_global("nlocal")
+        self.assertEqual(nlocal, 7)
+
+        self.lmp.command("run 0 post no")
+
+        self.assertEqual(self.lmp.find_pair_neighlist("lj/cut"),0)
+        nlist = self.lmp.numpy.get_neighlist(0)
+        self.assertEqual(nlist.size, 7)
+        for i in range(0,nlist.size):
+            idx, neighs = nlist.get(i)
+            self.assertEqual(idx,i)
+            self.assertEqual(neighs.size,nlocal-1-i)
+
+        # look up neighbor list by atom index
+        neighs = nlist.find(2)
+        self.assertEqual(neighs.size,4)
+        self.assertIsNotNone(neighs,None)
+        # this one will fail
+        neighs = nlist.find(10)
+        self.assertIsNone(neighs,None)
+
+    @unittest.skipIf(not has_manybody,"Full neighbor list test for manybody potential")
+    def testNeighborListFull(self):
+        self.lmp.commands_string("""
+        boundary f f f
+        units metal
+        region box block -5 5 -5 5 -5 5
+        create_box 1 box
+        mass 1 1.0
+        pair_style sw
+        pair_coeff * * Si.sw Si
+        """)
+        x = [ 0.0,  0.0,  0.0,  -1.1,  0.0,  0.0,  1.0,  0.0,  0.0,
+              0.0, -1.1,  0.0,   0.0,  1.0,  0.0,  0.0,  0.0, -1.1,
+              0.0,  0.0,  1.0 ]
+        tags = [1, 2, 3, 4, 5, 6, 7]
+        types = [1, 1, 1, 1, 1, 1, 1]
+
+        self.assertEqual(self.lmp.create_atoms(7, id=tags, type=types, x=x), 7)
+        nlocal = self.lmp.extract_global("nlocal")
+        self.assertEqual(nlocal, 7)
+
+        self.lmp.command("run 0 post no")
+
+        self.assertEqual(self.lmp.find_pair_neighlist("sw"),0)
+        nlist = self.lmp.numpy.get_neighlist(0)
+        self.assertEqual(nlist.size, 7)
+        for i in range(0,nlist.size):
+            idx, neighs = nlist.get(i)
+            self.assertEqual(idx,i)
+            self.assertEqual(neighs.size,nlocal-1)
+
+    @unittest.skipIf(not has_manybody,"Hybrid neighbor list test for manybody potential")
+    def testNeighborListHybrid(self):
+        self.lmp.commands_string("""
+        boundary f f f
+        units metal
+        region box block -5 5 -5 5 -5 5
+        create_box 2 box
+        mass * 1.0
+        pair_style hybrid/overlay morse 4.0 lj/cut 4.0 lj/cut 4.0 sw
+        pair_coeff * * sw Si.sw Si NULL
+        pair_coeff 1 2 morse 0.2 2.0 2.0
+        pair_coeff 2 2 lj/cut 1 0.1 2.0
+        pair_coeff * * lj/cut 2 0.01 2.0
+        """)
+        x = [ 0.0,  0.0,  0.0,  -1.1,  0.0,  0.0,  1.0,  0.0,  0.0,
+              0.0, -1.1,  0.0,   0.0,  1.0,  0.0,  0.0,  0.0, -1.1,
+              0.0,  0.0,  1.0 ]
+        tags = [1, 2, 3, 4, 5, 6, 7]
+        types = [1, 1, 1, 1, 2, 2, 2]
+
+        self.assertEqual(self.lmp.create_atoms(7, id=tags, type=types, x=x), 7)
+        nlocal = self.lmp.extract_global("nlocal")
+        self.assertEqual(nlocal, 7)
+
+        self.lmp.command("run 0 post no")
+
+        # valid and invalid lookups
+        self.assertNotEqual(self.lmp.find_pair_neighlist("sw"),-1)
+        self.assertNotEqual(self.lmp.find_pair_neighlist("morse"),-1)
+        self.assertNotEqual(self.lmp.find_pair_neighlist("lj/cut",nsub=1),-1)
+        self.assertNotEqual(self.lmp.find_pair_neighlist("lj/cut",nsub=2),-1)
+        self.assertEqual(self.lmp.find_pair_neighlist("lj/cut"),-1)
+        self.assertEqual(self.lmp.find_pair_neighlist("hybrid/overlay"),-1)
+        self.assertNotEqual(self.lmp.numpy.get_neighlist(4).size,0)
+        self.assertEqual(self.lmp.numpy.get_neighlist(5).size,-1)
+
+        # full neighbor list for 4 type 1 atoms
+        # all have 3 type 1 atom neighbors
+        nlist = self.lmp.numpy.get_neighlist(self.lmp.find_pair_neighlist("sw"))
+        self.assertEqual(nlist.size, 4)
+        for i in range(0,nlist.size):
+            idx, neighs = nlist.get(i)
+            self.assertEqual(idx,i)
+            self.assertEqual(neighs.size,3)
+
+        # half neighbor list for all pairs between type 1 and type 2
+        # 4 type 1 atoms with 3 type 2 neighbors and 3 type 2 atoms without neighbors
+        nlist = self.lmp.numpy.get_neighlist(self.lmp.find_pair_neighlist("morse"))
+        self.assertEqual(nlist.size, 7)
+        for i in range(0,nlist.size):
+            idx, neighs = nlist.get(i)
+            if (i < 4): self.assertEqual(neighs.size,3)
+            else: self.assertEqual(neighs.size,0)
+
+        # half neighbor list between type 2 atoms only
+        # 3 pairs with 2, 1, 0 neighbors
+        nlist = self.lmp.numpy.get_neighlist(self.lmp.find_pair_neighlist("lj/cut",nsub=1))
+        self.assertEqual(nlist.size, 3)
+        for i in range(0,nlist.size):
+            idx, neighs = nlist.get(i)
+            self.assertEqual(neighs.size,2-i)
+
+        # half neighbor list between all pairs. same as simple lj/cut case
+        nlist = self.lmp.numpy.get_neighlist(self.lmp.find_pair_neighlist("lj/cut",nsub=2))
+        self.assertEqual(nlist.size, 7)
+        for i in range(0,nlist.size):
+            idx, neighs = nlist.get(i)
+            self.assertEqual(neighs.size,nlocal-1-i)
+
+    def testNeighborListCompute(self):
+        self.lmp.commands_string("""
+        boundary f f f
+        units real
+        region box block -5 5 -5 5 -5 5
+        create_box 1 box
+        mass 1 1.0
+        pair_style lj/cut 4.0
+        pair_coeff 1 1 0.2 2.0
+        compute dist all pair/local dist
+        fix dist all ave/histo 1 1 1 0.0 3.0 4 c_dist mode vector
+        thermo_style custom f_dist[*]
+        """)
+        x = [ 0.0,  0.0,  0.0,  -1.1,  0.0,  0.0,  1.0,  0.0,  0.0,
+              0.0, -1.1,  0.0,   0.0,  1.0,  0.0,  0.0,  0.0, -1.1,
+              0.0,  0.0,  1.0 ]
+        tags = [1, 2, 3, 4, 5, 6, 7]
+        types = [1, 1, 1, 1, 1, 1, 1]
+
+        self.assertEqual(self.lmp.create_atoms(7, id=tags, type=types, x=x), 7)
+        nlocal = self.lmp.extract_global("nlocal")
+        self.assertEqual(nlocal, 7)
+
+        self.lmp.command("run 0 post no")
+        # check compute data from histogram summary
+        nhisto = self.lmp.extract_fix("dist",LMP_STYLE_GLOBAL,LMP_TYPE_VECTOR,nrow=0)
+        nskip = self.lmp.extract_fix("dist",LMP_STYLE_GLOBAL,LMP_TYPE_VECTOR,nrow=1)
+        minval = self.lmp.extract_fix("dist",LMP_STYLE_GLOBAL,LMP_TYPE_VECTOR,nrow=2)
+        maxval = self.lmp.extract_fix("dist",LMP_STYLE_GLOBAL,LMP_TYPE_VECTOR,nrow=3)
+        # 21 pair distances counted, none skipped, smallest 1.0, largest 2.1
+        self.assertEqual(nhisto,21)
+        self.assertEqual(nskip,0)
+        self.assertEqual(minval,1.0)
+        self.assertEqual(maxval,2.1)
+
+        self.assertNotEqual(self.lmp.find_pair_neighlist("lj/cut"),-1)
+        self.assertNotEqual(self.lmp.find_compute_neighlist("dist"),-1)
+        self.assertEqual(self.lmp.find_compute_neighlist("xxx"),-1)
+        self.assertEqual(self.lmp.find_fix_neighlist("dist"),-1)
+
+        # the compute has a half neighbor list
+        nlist = self.lmp.numpy.get_neighlist(self.lmp.find_compute_neighlist("dist"))
+        self.assertEqual(nlist.size, 7)
+        for i in range(0,nlist.size):
+            idx, neighs = nlist.get(i)
+            self.assertEqual(idx,i)
+            self.assertEqual(neighs.size,nlocal-1-i)
+
     def test_extract_variable_equalstyle(self):
         self.lmp.command("variable a equal 100")
         a = self.lmp.numpy.extract_variable("a")
diff --git a/unittest/python/python-open.py b/unittest/python/python-open.py
index 67500ea6fa..5140ce9185 100644
--- a/unittest/python/python-open.py
+++ b/unittest/python/python-open.py
@@ -37,7 +37,7 @@ class PythonOpen(unittest.TestCase):
         lmp=lammps(name=self.machine)
         self.assertIsNot(lmp.lmp,None)
         self.assertEqual(lmp.opened,1)
-        self.assertEqual(has_mpi4py,lmp.has_mpi4py)
+        self.assertEqual(has_mpi and has_mpi4py,lmp.has_mpi4py)
         self.assertEqual(has_mpi,lmp.has_mpi_support)
         lmp.close()
         self.assertIsNone(lmp.lmp,None)
diff --git a/unittest/python/run.py b/unittest/python/run.py
new file mode 100644
index 0000000000..7cdb205f50
--- /dev/null
+++ b/unittest/python/run.py
@@ -0,0 +1,2 @@
+from __future__ import print_function
+print("Lorem ipsum dolor sit amet, consectetur adipiscing elit. Praesent metus.")
diff --git a/unittest/python/test_python_package.cpp b/unittest/python/test_python_package.cpp
index cba77ee2b0..c240d23875 100644
--- a/unittest/python/test_python_package.cpp
+++ b/unittest/python/test_python_package.cpp
@@ -14,19 +14,25 @@
 #include "atom.h"
 #include "info.h"
 #include "input.h"
+#include "variable.h"
+#include "library.h"
 #include "gmock/gmock.h"
 #include "gtest/gtest.h"
 
 #include <cmath>
 #include <cstring>
 #include <vector>
+#include <functional>
+
+#include "../testing/core.h"
+#include "../testing/systems/melt.h"
 
 // location of '*.py' files required by tests
 #define STRINGIFY(val) XSTR(val)
 #define XSTR(val) #val
 std::string INPUT_FOLDER = STRINGIFY(TEST_INPUT_FOLDER);
 
-// whether to print verbose output (i.e. not capturing LAMMPS screen output).
+const char * LOREM_IPSUM = "Lorem ipsum dolor sit amet, consectetur adipiscing elit. Praesent metus.";
 bool verbose = false;
 
 using LAMMPS_NS::utils::split_words;
@@ -34,95 +40,287 @@ using LAMMPS_NS::utils::split_words;
 namespace LAMMPS_NS {
 using ::testing::MatchesRegex;
 using ::testing::StrEq;
+using ::testing::Eq;
+using ::testing::HasSubstr;
 
-class PythonPackageTest : public ::testing::Test {
+class PythonPackageTest : public LAMMPSTest {
 protected:
-    LAMMPS *lmp;
-    Info *info;
-
-    void SetUp() override
+    void InitSystem() override
     {
-        const char *args[] = {"PythonPackageTest", "-log", "none", "-echo", "screen", "-nocite"};
-        char **argv        = (char **)args;
-        int argc           = sizeof(args) / sizeof(char *);
-        if (!verbose) ::testing::internal::CaptureStdout();
-        lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
-        if (!verbose) ::testing::internal::GetCapturedStdout();
-        ASSERT_NE(lmp, nullptr);
-        info = new Info(lmp);
-        if (!verbose) ::testing::internal::CaptureStdout();
-        lmp->input->one("units real");
-        lmp->input->one("dimension 3");
-        lmp->input->one("region box block -4 4 -4 4 -4 4");
-        lmp->input->one("create_box 1 box");
-        lmp->input->one("create_atoms 1 single  0.0  0.0 0.0    units box");
-        lmp->input->one("create_atoms 1 single  1.9 -1.9 1.9999 units box");
-        lmp->input->one("pair_style zero 2.0");
-        lmp->input->one("pair_coeff * *");
-        lmp->input->one("mass * 1.0");
-        lmp->input->one("variable input_dir index " + INPUT_FOLDER);
-        if (!verbose) ::testing::internal::GetCapturedStdout();
-    }
+        if (!info->has_package("PYTHON")) GTEST_SKIP();
 
-    void TearDown() override
-    {
-        if (!verbose) ::testing::internal::CaptureStdout();
-        delete info;
-        delete lmp;
-        if (!verbose) ::testing::internal::GetCapturedStdout();
+        HIDE_OUTPUT([&] {
+            command("units real");
+            command("dimension 3");
+            command("region box block -4 4 -4 4 -4 4");
+            command("create_box 1 box");
+            command("create_atoms 1 single  0.0  0.0 0.0    units box");
+            command("create_atoms 1 single  1.9 -1.9 1.9999 units box");
+            command("pair_style zero 2.0");
+            command("pair_coeff * *");
+            command("mass * 1.0");
+            command("variable input_dir index " + INPUT_FOLDER);
+        });
     }
 };
 
-TEST_F(PythonPackageTest, python_invoke)
+class FixPythonInvokeTest : public MeltTest {
+protected:
+    void InitSystem() override
+    {
+        if (!info->has_package("PYTHON")) GTEST_SKIP();
+
+        MeltTest::InitSystem();
+    }
+};
+
+TEST_F(PythonPackageTest, InvokeFunctionFromFile)
 {
-    if (!info->has_style("command", "python")) GTEST_SKIP();
     // execute python function from file
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("python printnum file ${input_dir}/func.py");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
-    ::testing::internal::CaptureStdout();
-    lmp->input->one("python printnum invoke");
-    std::string output = ::testing::internal::GetCapturedStdout();
-    if (verbose) std::cout << output;
-    ASSERT_THAT(output, MatchesRegex("python.*2.25.*"));
+    HIDE_OUTPUT([&] {
+        command("python printnum file ${input_dir}/func.py");
+    });
 
+    auto output = CAPTURE_OUTPUT([&]() {
+        command("python printnum invoke");
+    });
+    ASSERT_THAT(output, HasSubstr("2.25\n"));
+}
+
+TEST_F(PythonPackageTest, InvokeFunctionPassInt)
+{
+    // execute python function, passing integer as argument
+    HIDE_OUTPUT([&] {
+        command("variable sq python square");
+        command("python square input 1 2 format ii return v_sq file ${input_dir}/func.py");
+        command("python square invoke");
+    });
+
+    ASSERT_EQ(get_variable_value("sq"), 4.0);
+}
+
+TEST_F(PythonPackageTest, InvokeFunctionPassFloat)
+{
+    // execute python function, passing float as argument
+    HIDE_OUTPUT([&] {
+        command("variable sq python square");
+        command("python square input 1 2.5 format ff return v_sq file ${input_dir}/func.py");
+    });
+
+    ASSERT_EQ(get_variable_value("sq"), 6.25);
+}
+
+TEST_F(PythonPackageTest, InvokeFunctionPassString)
+{
+    // execute python function, passing string as argument
+    HIDE_OUTPUT([&] {
+        command("variable val python bool_to_val");
+        command("python bool_to_val input 1 \"true\" format sf return v_val file ${input_dir}/func.py");
+    });
+
+    ASSERT_EQ(get_variable_value("val"), 1.0);
+}
+
+TEST_F(PythonPackageTest, InvokeFunctionPassStringVariable)
+{
+    // execute python function, passing string variable as argument
+    HIDE_OUTPUT([&] {
+        command("variable val python bool_to_val");
+        command("python bool_to_val input 1 v_str format sf return v_val file ${input_dir}/func.py");
+    });
+
+    HIDE_OUTPUT([&] {
+        command("variable str string \"true\"");
+    });
+
+    ASSERT_EQ(get_variable_value("val"), 1.0);
+
+    HIDE_OUTPUT([&] {
+        command("variable str string \"false\"");
+    });
+
+    ASSERT_EQ(get_variable_value("val"), 0.0);
+}
+
+TEST_F(PythonPackageTest, InvokeStringFunction)
+{
+    // execute python function, passing string variable as argument
+    HIDE_OUTPUT([&] {
+        command("variable str python val_to_bool");
+        command("python val_to_bool input 1 v_val format is return v_str file ${input_dir}/func.py");
+    });
+
+    HIDE_OUTPUT([&] {
+        command("variable val equal 0");
+    });
+
+    ASSERT_THAT(get_variable_string("str"), StrEq("False"));
+
+    HIDE_OUTPUT([&] {
+        command("variable val equal 1");
+    });
+
+    ASSERT_THAT(get_variable_string("str"), StrEq("True"));
+}
+
+TEST_F(PythonPackageTest, InvokeLongStringFunction)
+{
+    // execute python function, passing string variable as argument
+    HIDE_OUTPUT([&] {
+        command("variable str python longstr");
+        command("python longstr format s length 72 return v_str file ${input_dir}/func.py");
+    });
+
+    ASSERT_THAT(get_variable_string("str"), StrEq(LOREM_IPSUM));
+}
+
+TEST_F(PythonPackageTest, InvokeOtherFunctionFromFile)
+{
     // execute another python function from same file
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("python printtxt exists");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
-    ::testing::internal::CaptureStdout();
-    lmp->input->one("python printtxt invoke");
-    output = ::testing::internal::GetCapturedStdout();
-    if (verbose) std::cout << output;
-    ASSERT_THAT(output, MatchesRegex("python.*sometext.*"));
+    HIDE_OUTPUT([&] {
+        command("python printnum file ${input_dir}/func.py");
+        command("python printtxt exists");
+    });
 
+    auto output = CAPTURE_OUTPUT([&] {
+        command("python printtxt invoke");
+    });
+    ASSERT_THAT(output, HasSubstr("sometext\n"));
+}
+
+TEST_F(PythonPackageTest, InvokeFunctionThatUsesLAMMPSModule)
+{
     // execute python function that uses the LAMMPS python module
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("variable idx equal 2.25");
-    lmp->input->one("python getidxvar input 1 SELF format p exists");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
-    ::testing::internal::CaptureStdout();
-    lmp->input->one("python getidxvar invoke");
-    output = ::testing::internal::GetCapturedStdout();
-    if (verbose) std::cout << output;
-    ASSERT_THAT(output, MatchesRegex("python.*2.25.*"));
+    HIDE_OUTPUT([&] {
+        command("python printnum file ${input_dir}/func.py");
+        command("variable idx equal 2.25");
+        command("python getidxvar input 1 SELF format p exists");
+    });
+    auto output = CAPTURE_OUTPUT([&] {
+        command("python getidxvar invoke");
+    });
+    ASSERT_THAT(output, HasSubstr("2.25\n"));
 }
 
 TEST_F(PythonPackageTest, python_variable)
 {
-    if (!info->has_style("command", "python")) GTEST_SKIP();
-    if (!verbose) ::testing::internal::CaptureStdout();
-    lmp->input->one("variable sq python square");
-    lmp->input->one("variable val index 1.5");
-    lmp->input->one("python square input 1 v_val return v_sq format ff file ${input_dir}/func.py");
-    if (!verbose) ::testing::internal::GetCapturedStdout();
-    ::testing::internal::CaptureStdout();
-    lmp->input->one("print \"${sq}\"");
-    std::string output = ::testing::internal::GetCapturedStdout();
-    if (verbose) std::cout << output;
+    // define variable that evaluates a python function
+    HIDE_OUTPUT([&] {
+        command("variable sq python square");
+        command("variable val index 1.5");
+        command("python square input 1 v_val return v_sq format ff file ${input_dir}/func.py");
+    });
+    std::string output = CAPTURE_OUTPUT([&] {
+        command("print \"${sq}\"");
+    });
     ASSERT_THAT(output, MatchesRegex("print.*2.25.*"));
 }
 
+TEST_F(PythonPackageTest, InlineFunction)
+{
+    // define variable that evaluates a python function
+    HIDE_OUTPUT([&] {
+        command("variable fact python factorial");
+        command("python factorial input 1 v_n return v_fact format ii here \"\"\"\n"
+                "def factorial(n):\n"
+                "  if n == 0 or n == 1: return 1\n"
+                "  return n*factorial(n-1)\n"
+                "\"\"\"");
+    });
+
+    HIDE_OUTPUT([&] {
+        command("variable n equal 1");
+    });
+
+    ASSERT_EQ(get_variable_value("fact"), 1.0);
+
+    HIDE_OUTPUT([&] {
+        command("variable n equal 2");
+    });
+
+    ASSERT_EQ(get_variable_value("fact"), 2.0);
+
+    HIDE_OUTPUT([&] {
+        command("variable n equal 3");
+    });
+
+    ASSERT_EQ(get_variable_value("fact"), 6.0);
+}
+
+TEST_F(PythonPackageTest, RunSource)
+{
+    // execute python script from file
+    auto output = CAPTURE_OUTPUT([&] {
+        command("python xyz source ${input_dir}/run.py");
+    });
+
+    ASSERT_THAT(output, HasSubstr(LOREM_IPSUM));
+}
+
+TEST_F(PythonPackageTest, RunSourceInline)
+{
+    // execute inline python script
+    auto output = CAPTURE_OUTPUT([&] {
+        command("python xyz source \"\"\"\n"
+                "from __future__ import print_function\n"
+                "print(2+2)\n"
+                "\"\"\""
+        );
+    });
+
+    ASSERT_THAT(output, HasSubstr("4"));
+}
+
+TEST_F(FixPythonInvokeTest, end_of_step)
+{
+    HIDE_OUTPUT([&] {
+        command("python end_of_step_callback here \"\"\"\n"
+                "from __future__ import print_function\n"
+                "def end_of_step_callback(ptr):\n"
+                "    print(\"PYTHON_END_OF_STEP\")\n"
+                "\"\"\"");
+        command("fix eos all python/invoke 10 end_of_step end_of_step_callback");
+    });
+
+    auto output = CAPTURE_OUTPUT([&] {
+        command("run 50");
+    });
+
+    auto lines = utils::split_lines(output);
+    int count = 0;
+
+    for(auto & line : lines) {
+        if (line == "PYTHON_END_OF_STEP") ++count;
+    }
+
+    ASSERT_EQ(count, 5);
+}
+
+TEST_F(FixPythonInvokeTest, post_force)
+{
+    HIDE_OUTPUT([&] {
+        command("python post_force_callback here \"\"\"\n"
+                "from __future__ import print_function\n"
+                "def post_force_callback(ptr, vflag):\n"
+                "    print(\"PYTHON_POST_FORCE\")\n"
+                "\"\"\"");
+        command("fix pf all python/invoke 10 post_force post_force_callback");
+    });
+
+    auto output = CAPTURE_OUTPUT([&] {
+        command("run 50");
+    });
+
+    auto lines = utils::split_lines(output);
+    int count = 0;
+
+    for(auto & line : lines) {
+        if (line == "PYTHON_POST_FORCE") ++count;
+    }
+
+    ASSERT_EQ(count, 5);
+}
+
 } // namespace LAMMPS_NS
 
 int main(int argc, char **argv)
@@ -132,7 +330,7 @@ int main(int argc, char **argv)
 
     // handle arguments passed via environment variable
     if (const char *var = getenv("TEST_ARGS")) {
-        std::vector<std::string> env = split_words(var);
+        auto env = split_words(var);
         for (auto arg : env) {
             if (arg == "-v") {
                 verbose = true;
diff --git a/unittest/testing/core.h b/unittest/testing/core.h
index 5852f7fd06..75b0564d02 100644
--- a/unittest/testing/core.h
+++ b/unittest/testing/core.h
@@ -16,8 +16,14 @@
 #include "info.h"
 #include "input.h"
 #include "lammps.h"
+#include "variable.h"
 #include "gmock/gmock.h"
 #include "gtest/gtest.h"
+#include "exceptions.h"
+
+#include <functional>
+#include <vector>
+#include <string>
 
 using namespace LAMMPS_NS;
 
@@ -39,35 +45,104 @@ using ::testing::MatchesRegex;
     }
 
 // whether to print verbose output (i.e. not capturing LAMMPS screen output).
-bool verbose = false;
+extern bool verbose;
 
 class LAMMPSTest : public ::testing::Test {
 public:
     void command(const std::string &line) { lmp->input->one(line.c_str()); }
 
+    void BEGIN_HIDE_OUTPUT() {
+        if (!verbose) ::testing::internal::CaptureStdout();
+    }
+
+    void END_HIDE_OUTPUT() {
+        if (!verbose) ::testing::internal::GetCapturedStdout();
+    }
+
+    void BEGIN_CAPTURE_OUTPUT() {
+        ::testing::internal::CaptureStdout();
+    }
+
+    std::string END_CAPTURE_OUTPUT() {
+        auto output = ::testing::internal::GetCapturedStdout();
+        if (verbose) std::cout << output;
+        return output;
+    }
+
+    void HIDE_OUTPUT(std::function<void()> f) {
+        if (!verbose) ::testing::internal::CaptureStdout();
+        try {
+            f();
+        } catch(LAMMPSException & e) {
+            if (!verbose) std::cout << ::testing::internal::GetCapturedStdout();
+            throw e;
+        }
+        if (!verbose) ::testing::internal::GetCapturedStdout();
+    }
+
+    std::string CAPTURE_OUTPUT(std::function<void()> f) {
+        ::testing::internal::CaptureStdout();
+        try {
+            f();
+        } catch(LAMMPSException & e) {
+            if (verbose) std::cout << ::testing::internal::GetCapturedStdout();
+            throw e;
+        }
+        auto output = ::testing::internal::GetCapturedStdout();
+        if (verbose) std::cout << output;
+        return output;
+    }
+
+    double get_variable_value(const std::string & name) {
+        char * str = utils::strdup(fmt::format("v_{}", name));
+        double value = lmp->input->variable->compute_equal(str);
+        delete [] str;
+        return value;
+    }
+
+    std::string get_variable_string(const std::string & name) {
+        return lmp->input->variable->retrieve(name.c_str());
+    }
+
 protected:
-    const char *testbinary = "LAMMPSTest";
+    std::string testbinary = "LAMMPSTest";
+    std::vector<std::string> args = {"-log", "none", "-echo", "screen", "-nocite"};
     LAMMPS *lmp;
+    Info *info;
 
     void SetUp() override
     {
-        const char *args[] = {testbinary, "-log", "none", "-echo", "screen", "-nocite"};
-        char **argv        = (char **)args;
-        int argc           = sizeof(args) / sizeof(char *);
-        if (!verbose) ::testing::internal::CaptureStdout();
-        lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
+        int argc = args.size() + 1;
+        char ** argv = new char*[argc];
+        argv[0] = utils::strdup(testbinary);
+        for(int i = 1; i < argc; i++) {
+            argv[i] = utils::strdup(args[i-1]);
+        }
+
+        HIDE_OUTPUT([&] {
+            lmp = new LAMMPS(argc, argv, MPI_COMM_WORLD);
+            info = new Info(lmp);
+        });
         InitSystem();
-        if (!verbose) ::testing::internal::GetCapturedStdout();
+
+        for(int i = 0; i < argc; i++) {
+            delete [] argv[i];
+            argv[i] = nullptr;
+        }
+        delete [] argv;
     }
 
     virtual void InitSystem() {}
 
     void TearDown() override
     {
-        if (!verbose) ::testing::internal::CaptureStdout();
-        delete lmp;
-        lmp = nullptr;
-        if (!verbose) ::testing::internal::GetCapturedStdout();
+        HIDE_OUTPUT([&] {
+            delete info;
+            delete lmp;
+            info = nullptr;
+            lmp = nullptr;
+        });
+        std::cout.flush();
     }
 };
 
diff --git a/unittest/testing/systems/melt.h b/unittest/testing/systems/melt.h
index 4189a6b771..5ac92f562b 100644
--- a/unittest/testing/systems/melt.h
+++ b/unittest/testing/systems/melt.h
@@ -19,23 +19,25 @@ class MeltTest : public LAMMPSTest {
 protected:
     virtual void InitSystem() override
     {
-        command("units           lj");
-        command("atom_style      atomic");
-        command("atom_modify     map yes");
+        HIDE_OUTPUT([&] {
+            command("units           lj");
+            command("atom_style      atomic");
+            command("atom_modify     map yes");
 
-        command("lattice         fcc 0.8442");
-        command("region          box block 0 2 0 2 0 2");
-        command("create_box      1 box");
-        command("create_atoms    1 box");
-        command("mass            1 1.0");
+            command("lattice         fcc 0.8442");
+            command("region          box block 0 2 0 2 0 2");
+            command("create_box      1 box");
+            command("create_atoms    1 box");
+            command("mass            1 1.0");
 
-        command("velocity        all create 3.0 87287");
+            command("velocity        all create 3.0 87287");
 
-        command("pair_style      lj/cut 2.5");
-        command("pair_coeff      1 1 1.0 1.0 2.5");
+            command("pair_style      lj/cut 2.5");
+            command("pair_coeff      1 1 1.0 1.0 2.5");
 
-        command("neighbor        0.3 bin");
-        command("neigh_modify    every 20 delay 0 check no");
+            command("neighbor        0.3 bin");
+            command("neigh_modify    every 20 delay 0 check no");
+        });
     }
 };
 
diff --git a/unittest/testing/utils.h b/unittest/testing/utils.h
index 39a11a3e12..c76b37872a 100644
--- a/unittest/testing/utils.h
+++ b/unittest/testing/utils.h
@@ -70,6 +70,9 @@ static bool file_exists(const std::string &filename)
 }
 
 #define ASSERT_FILE_EXISTS(NAME) ASSERT_TRUE(file_exists(NAME))
+#define ASSERT_FILE_NOT_EXISTS(NAME) ASSERT_FALSE(file_exists(NAME))
 #define ASSERT_FILE_EQUAL(FILE_A, FILE_B) ASSERT_TRUE(equal_lines(FILE_A, FILE_B))
 
+
+
 #endif
diff --git a/unittest/utils/test_tokenizer.cpp b/unittest/utils/test_tokenizer.cpp
index 74eeaac832..ec097abf62 100644
--- a/unittest/utils/test_tokenizer.cpp
+++ b/unittest/utils/test_tokenizer.cpp
@@ -43,6 +43,18 @@ TEST(Tokenizer, two_words)
     ASSERT_EQ(t.count(), 2);
 }
 
+TEST(Tokenizer, skip)
+{
+    Tokenizer t("test word", " ");
+    ASSERT_TRUE(t.has_next());
+    t.skip();
+    ASSERT_TRUE(t.has_next());
+    t.skip(1);
+    ASSERT_FALSE(t.has_next());
+    ASSERT_EQ(t.count(), 2);
+    ASSERT_THROW(t.skip(), TokenizerException);
+}
+
 TEST(Tokenizer, prefix_separators)
 {
     Tokenizer t("  test word", " ");
@@ -63,6 +75,18 @@ TEST(Tokenizer, iterate_words)
     ASSERT_EQ(t.count(), 2);
 }
 
+TEST(Tokenizer, copy_constructor)
+{
+    Tokenizer t("  test word   ", " ");
+    ASSERT_THAT(t.next(), Eq("test"));
+    ASSERT_THAT(t.next(), Eq("word"));
+    ASSERT_EQ(t.count(), 2);
+    Tokenizer u(t);
+    ASSERT_THAT(u.next(), Eq("test"));
+    ASSERT_THAT(u.next(), Eq("word"));
+    ASSERT_EQ(u.count(), 2);
+}
+
 TEST(Tokenizer, no_separator_path)
 {
     Tokenizer t("one", ":");
@@ -102,7 +126,7 @@ TEST(Tokenizer, default_separators)
     ASSERT_EQ(t.count(), 2);
 }
 
-TEST(Tokenizer, as_vector)
+TEST(Tokenizer, as_vector1)
 {
     Tokenizer t(" \r\n test \t word \f");
     std::vector<std::string> list = t.as_vector();
@@ -110,12 +134,55 @@ TEST(Tokenizer, as_vector)
     ASSERT_THAT(list[1], Eq("word"));
 }
 
+TEST(Tokenizer, as_vector2)
+{
+    auto list = Tokenizer("a\\b\\c", "\\").as_vector();
+    ASSERT_THAT(list[0], Eq("a"));
+    ASSERT_THAT(list[1], Eq("b"));
+    ASSERT_THAT(list[2], Eq("c"));
+    ASSERT_EQ(list.size(), 3);
+}
+
+TEST(Tokenizer, as_vector3)
+{
+    auto list = Tokenizer("a\\", "\\").as_vector();
+    ASSERT_THAT(list[0], Eq("a"));
+    ASSERT_EQ(list.size(), 1);
+}
+
+TEST(Tokenizer, as_vector4)
+{
+    auto list = Tokenizer("\\a", "\\").as_vector();
+    ASSERT_THAT(list[0], Eq("a"));
+    ASSERT_EQ(list.size(), 1);
+}
+
 TEST(ValueTokenizer, empty_string)
 {
     ValueTokenizer values("");
     ASSERT_FALSE(values.has_next());
 }
 
+TEST(ValueTokenizer, two_words)
+{
+    ValueTokenizer t("test word", " ");
+    ASSERT_THAT(t.next_string(), Eq("test"));
+    ASSERT_THAT(t.next_string(), Eq("word"));
+    ASSERT_THROW(t.next_string(), TokenizerException);
+}
+
+TEST(ValueTokenizer, skip)
+{
+    ValueTokenizer t("test word", " ");
+    ASSERT_TRUE(t.has_next());
+    t.skip();
+    ASSERT_TRUE(t.has_next());
+    t.skip(1);
+    ASSERT_FALSE(t.has_next());
+    ASSERT_EQ(t.count(), 2);
+    ASSERT_THROW(t.skip(), TokenizerException);
+}
+
 TEST(ValueTokenizer, bad_integer)
 {
     ValueTokenizer values("f10");
@@ -170,3 +237,31 @@ TEST(ValueTokenizer, not_contains)
     ValueTokenizer values("test word");
     ASSERT_FALSE(values.contains("test2"));
 }
+
+TEST(ValueTokenizer, missing_int)
+{
+    ValueTokenizer values("10");
+    ASSERT_EQ(values.next_int(), 10);
+    ASSERT_THROW(values.next_int(), TokenizerException);
+}
+
+TEST(ValueTokenizer, missing_tagint)
+{
+    ValueTokenizer values("42");
+    ASSERT_EQ(values.next_tagint(), 42);
+    ASSERT_THROW(values.next_tagint(), TokenizerException);
+}
+
+TEST(ValueTokenizer, missing_bigint)
+{
+    ValueTokenizer values("42");
+    ASSERT_EQ(values.next_bigint(), 42);
+    ASSERT_THROW(values.next_bigint(), TokenizerException);
+}
+
+TEST(ValueTokenizer, missing_double)
+{
+    ValueTokenizer values("3.14");
+    ASSERT_DOUBLE_EQ(values.next_double(), 3.14);
+    ASSERT_THROW(values.next_double(), TokenizerException);
+}
diff --git a/unittest/utils/test_utils.cpp b/unittest/utils/test_utils.cpp
index 73a9449f6e..0c6e38e342 100644
--- a/unittest/utils/test_utils.cpp
+++ b/unittest/utils/test_utils.cpp
@@ -35,11 +35,11 @@ TEST(Utils, strdup)
     std::string original("some_text");
     const char *copy = utils::strdup(original);
     ASSERT_THAT(original, StrEq(copy));
-    ASSERT_NE(copy,original.c_str());
+    ASSERT_NE(copy, original.c_str());
 
     const char *copy2 = utils::strdup(copy);
     ASSERT_THAT(original, StrEq(copy2));
-    ASSERT_NE(copy,copy2);
+    ASSERT_NE(copy, copy2);
 
     delete[] copy;
     delete[] copy2;
@@ -72,7 +72,7 @@ TEST(Utils, trim_comment)
 TEST(Utils, has_utf8)
 {
     const char ascii_string[] = " -2";
-    const char utf8_string[] = " −2";
+    const char utf8_string[]  = " −2";
     ASSERT_FALSE(utils::has_utf8(ascii_string));
     ASSERT_TRUE(utils::has_utf8(utf8_string));
 }
@@ -80,9 +80,9 @@ TEST(Utils, has_utf8)
 TEST(Utils, utf8_subst)
 {
     const char ascii_string[] = " -2";
-    const char utf8_string[] = " −2";
-    auto ascii = utils::utf8_subst(ascii_string);
-    auto utf8  = utils::utf8_subst(utf8_string);
+    const char utf8_string[]  = " −2";
+    auto ascii                = utils::utf8_subst(ascii_string);
+    auto utf8                 = utils::utf8_subst(utf8_string);
     ASSERT_TRUE(ascii == utf8);
 }
 
@@ -113,7 +113,7 @@ TEST(Utils, count_words_with_extra_spaces)
 
 TEST(Utils, split_words_simple)
 {
-    std::vector<std::string> list = utils::split_words("one two three");
+    auto list = utils::split_words("one two three");
     ASSERT_EQ(list.size(), 3);
     ASSERT_THAT(list[0], StrEq("one"));
     ASSERT_THAT(list[1], StrEq("two"));
@@ -122,7 +122,7 @@ TEST(Utils, split_words_simple)
 
 TEST(Utils, split_words_quoted)
 {
-    std::vector<std::string> list = utils::split_words("one 'two' \"three\"");
+    auto list = utils::split_words("one 'two' \"three\"");
     ASSERT_EQ(list.size(), 3);
     ASSERT_THAT(list[0], StrEq("one"));
     ASSERT_THAT(list[1], StrEq("two"));
@@ -131,7 +131,7 @@ TEST(Utils, split_words_quoted)
 
 TEST(Utils, split_words_escaped)
 {
-    std::vector<std::string> list = utils::split_words("1\\' '\"two\"' 3\\\"");
+    auto list = utils::split_words("1\\' '\"two\"' 3\\\"");
     ASSERT_EQ(list.size(), 3);
     ASSERT_THAT(list[0], StrEq("1\\'"));
     ASSERT_THAT(list[1], StrEq("\"two\""));
@@ -140,13 +140,22 @@ TEST(Utils, split_words_escaped)
 
 TEST(Utils, split_words_quote_in_quoted)
 {
-    std::vector<std::string> list = utils::split_words("one 't\\'wo' \"th\\\"ree\"");
+    auto list = utils::split_words("one 't\\'wo' \"th\\\"ree\"");
     ASSERT_EQ(list.size(), 3);
     ASSERT_THAT(list[0], StrEq("one"));
     ASSERT_THAT(list[1], StrEq("t\\'wo"));
     ASSERT_THAT(list[2], StrEq("th\\\"ree"));
 }
 
+TEST(Utils, split_lines)
+{
+    auto list = utils::split_lines(" line 1\nline 2 \n line 3 \n");
+    ASSERT_EQ(list.size(), 3);
+    ASSERT_THAT(list[0], StrEq(" line 1"));
+    ASSERT_THAT(list[1], StrEq("line 2 "));
+    ASSERT_THAT(list[2], StrEq(" line 3 "));
+}
+
 TEST(Utils, valid_integer1)
 {
     ASSERT_TRUE(utils::is_integer("10"));
@@ -287,6 +296,66 @@ TEST(Utils, signed_double_and_d_exponential)
     ASSERT_FALSE(utils::is_double("-10D-22"));
 }
 
+TEST(Utils, valid_id1)
+{
+    ASSERT_TRUE(utils::is_id("abc"));
+}
+
+TEST(Utils, valid_id2)
+{
+    ASSERT_TRUE(utils::is_id("123"));
+}
+
+TEST(Utils, valid_id3)
+{
+    ASSERT_TRUE(utils::is_id("abc123"));
+}
+
+TEST(Utils, valid_id4)
+{
+    ASSERT_TRUE(utils::is_id("abc_123"));
+}
+
+TEST(Utils, valid_id5)
+{
+    ASSERT_TRUE(utils::is_id("123_abc"));
+}
+
+TEST(Utils, valid_id6)
+{
+    ASSERT_TRUE(utils::is_id("_123"));
+}
+
+TEST(Utils, valid_id7)
+{
+    ASSERT_TRUE(utils::is_id("___"));
+}
+
+TEST(Utils, empty_id)
+{
+    ASSERT_FALSE(utils::is_id(""));
+}
+
+TEST(Utils, invalid_id1)
+{
+    ASSERT_FALSE(utils::is_id("+abc"));
+}
+
+TEST(Utils, invalid_id2)
+{
+    ASSERT_FALSE(utils::is_id("a[1]"));
+}
+
+TEST(Utils, invalid_id3)
+{
+    ASSERT_FALSE(utils::is_id("b(c)"));
+}
+
+TEST(Utils, invalid_id4)
+{
+    ASSERT_FALSE(utils::is_id("a$12"));
+}
+
 TEST(Utils, strmatch_beg)
 {
     ASSERT_TRUE(utils::strmatch("rigid/small/omp", "^rigid"));
@@ -399,6 +468,93 @@ TEST(Utils, strmatch_whitespace_nonwhitespace)
     ASSERT_TRUE(utils::strmatch(" 5.0  angles\n", "^\\s*\\S+\\s+\\S+\\s"));
 }
 
+TEST(Utils, strfind_beg)
+{
+    ASSERT_THAT(utils::strfind("rigid/small/omp", "^rigid"), StrEq("rigid"));
+}
+
+TEST(Utils, strfind_mid1)
+{
+    ASSERT_THAT(utils::strfind("rigid/small/omp", ".small."), StrEq("/small/"));
+}
+
+TEST(Utils, strfind_mid2)
+{
+    ASSERT_THAT(utils::strfind("rigid/small/ompXXX", "omp"), StrEq("omp"));
+}
+
+TEST(Utils, strfind_end)
+{
+    ASSERT_THAT(utils::strfind("rigid/small/omp", "/omp$"), StrEq("/omp"));
+}
+
+TEST(Utils, no_strfind_beg)
+{
+    ASSERT_THAT(utils::strfind("rigid/small/omp", "^small"), StrEq(""));
+}
+
+TEST(Utils, no_strfind_mid)
+{
+    ASSERT_THAT(utils::strfind("rigid/small/omp", "none"), StrEq(""));
+}
+
+TEST(Utils, no_strfind_end)
+{
+    ASSERT_THAT(utils::strfind("rigid/small/omp", "/opt$"), StrEq(""));
+}
+
+TEST(Utils, strfind_whole_line)
+{
+    ASSERT_THAT(utils::strfind("ITEM: UNITS\n", "^\\s*ITEM: UNITS\\s*$"), StrEq("ITEM: UNITS\n"));
+}
+
+TEST(Utils, no_strfind_whole_line)
+{
+    ASSERT_THAT(utils::strfind("ITEM: UNITS\n", "^\\s*ITEM: UNIT\\s*$"), StrEq(""));
+}
+
+TEST(Utils, strfind_char_range)
+{
+    ASSERT_THAT(utils::strfind("rigidXXX", "^[ip-s]+gid"), StrEq("rigid"));
+}
+
+TEST(Utils, strfind_notchar_range)
+{
+    ASSERT_THAT(utils::strfind("rigidYYY", "^[^a-g]+gid"), StrEq("rigid"));
+}
+
+TEST(Utils, strfind_backslash)
+{
+    ASSERT_THAT(utils::strfind("\\rigidZZZ", "^\\W\\w+gid"), StrEq("\\rigid"));
+}
+
+TEST(Utils, strfind_opt_range)
+{
+    ASSERT_THAT(utils::strfind("rigidAAA", "^[0-9]*[\\Wp-s]igid"), StrEq("rigid"));
+}
+
+TEST(Utils, strfind_opt_char)
+{
+    ASSERT_THAT(utils::strfind("rigid111", "^r?igid"), StrEq("rigid"));
+    ASSERT_THAT(utils::strfind("igid222", "^r?igid"), StrEq("igid"));
+}
+
+TEST(Utils, strfind_dot)
+{
+    ASSERT_THAT(utils::strfind("AAArigidBBB", ".igid"), StrEq("rigid"));
+    ASSERT_THAT(utils::strfind("000Rigid111", ".igid"), StrEq("Rigid"));
+}
+
+TEST(Utils, strfind_kim)
+{
+    ASSERT_THAT(
+        utils::strfind("n3409jfse MO_004835508849_000 aslfjiaf", "[MS][MO]_\\d\\d\\d+_\\d\\d\\d"),
+        StrEq("MO_004835508849_000"));
+    ASSERT_THAT(utils::strfind("VanDuinChakraborty_2003_CHNO__SM_107643900657_000",
+                               "[MS][MO]_\\d\\d\\d+_\\d\\d\\d"),
+                StrEq("SM_107643900657_000"));
+}
+
 TEST(Utils, bounds_case1)
 {
     int nlo, nhi;
@@ -410,6 +566,18 @@ TEST(Utils, bounds_case1)
     utils::bounds(FLERR, "1", 1, 10, nlo, nhi, nullptr);
     ASSERT_EQ(nlo, 1);
     ASSERT_EQ(nhi, 1);
+    utils::bounds(FLERR, "1x", 1, 10, nlo, nhi, nullptr);
+    ASSERT_EQ(nlo, -1);
+    ASSERT_EQ(nhi, -1);
+    utils::bounds(FLERR, "-1", 1, 10, nlo, nhi, nullptr);
+    ASSERT_EQ(nlo, -1);
+    ASSERT_EQ(nhi, -1);
+    utils::bounds(FLERR, "+1", 1, 10, nlo, nhi, nullptr);
+    ASSERT_EQ(nlo, -1);
+    ASSERT_EQ(nhi, -1);
+    utils::bounds(FLERR, "1:3", 1, 10, nlo, nhi, nullptr);
+    ASSERT_EQ(nlo, -1);
+    ASSERT_EQ(nhi, -1);
 }
 
 TEST(Utils, bounds_case2)
@@ -423,6 +591,9 @@ TEST(Utils, bounds_case2)
     utils::bounds(FLERR, "*", -10, 5, nlo, nhi, nullptr);
     ASSERT_EQ(nlo, -10);
     ASSERT_EQ(nhi, 5);
+    utils::bounds(FLERR, "?", -10, 5, nlo, nhi, nullptr);
+    ASSERT_EQ(nlo, -1);
+    ASSERT_EQ(nhi, -1);
 }
 
 TEST(Utils, bounds_case3)
@@ -436,32 +607,9 @@ TEST(Utils, bounds_case3)
     utils::bounds(FLERR, "3*", -10, 5, nlo, nhi, nullptr);
     ASSERT_EQ(nlo, 3);
     ASSERT_EQ(nhi, 5);
-}
-
-TEST(Utils, bounds_case4)
-{
-    int nlo, nhi;
-
-    nlo = nhi = -1;
-    utils::bounds(FLERR, "*2", 0, 10, nlo, nhi, nullptr);
-    ASSERT_EQ(nlo, 0);
-    ASSERT_EQ(nhi, 2);
-    utils::bounds(FLERR, "*3", -10, 5, nlo, nhi, nullptr);
-    ASSERT_EQ(nlo, -10);
-    ASSERT_EQ(nhi, 3);
-}
-
-TEST(Utils, bounds_case5)
-{
-    int nlo, nhi;
-
-    nlo = nhi = -1;
-    utils::bounds(FLERR, "2*5", 0, 10, nlo, nhi, nullptr);
-    ASSERT_EQ(nlo, 2);
-    ASSERT_EQ(nhi, 5);
-    utils::bounds(FLERR, "-2*3", -10, 5, nlo, nhi, nullptr);
-    ASSERT_EQ(nlo, -2);
-    ASSERT_EQ(nhi, 3);
+    utils::bounds(FLERR, "3*:2", -10, 5, nlo, nhi, nullptr);
+    ASSERT_EQ(nlo, -1);
+    ASSERT_EQ(nhi, -1);
 }
 
 TEST(Utils, boundsbig_case1)
@@ -475,6 +623,18 @@ TEST(Utils, boundsbig_case1)
     utils::bounds(FLERR, "1", 1, 10, nlo, nhi, nullptr);
     ASSERT_EQ(nlo, 1);
     ASSERT_EQ(nhi, 1);
+    utils::bounds(FLERR, "1x", 1, 10, nlo, nhi, nullptr);
+    ASSERT_EQ(nlo, -1);
+    ASSERT_EQ(nhi, -1);
+    utils::bounds(FLERR, "-1", 1, 10, nlo, nhi, nullptr);
+    ASSERT_EQ(nlo, -1);
+    ASSERT_EQ(nhi, -1);
+    utils::bounds(FLERR, "+1", 1, 10, nlo, nhi, nullptr);
+    ASSERT_EQ(nlo, -1);
+    ASSERT_EQ(nhi, -1);
+    utils::bounds(FLERR, "1:3", 1, 10, nlo, nhi, nullptr);
+    ASSERT_EQ(nlo, -1);
+    ASSERT_EQ(nhi, -1);
 }
 
 TEST(Utils, boundsbig_case2)
@@ -488,6 +648,9 @@ TEST(Utils, boundsbig_case2)
     utils::bounds(FLERR, "*", -10, 5, nlo, nhi, nullptr);
     ASSERT_EQ(nlo, -10);
     ASSERT_EQ(nhi, 5);
+    utils::bounds(FLERR, "?", -10, 5, nlo, nhi, nullptr);
+    ASSERT_EQ(nlo, -1);
+    ASSERT_EQ(nhi, -1);
 }
 
 TEST(Utils, boundsbig_case3)
@@ -501,32 +664,9 @@ TEST(Utils, boundsbig_case3)
     utils::bounds(FLERR, "3*", -10, 5, nlo, nhi, nullptr);
     ASSERT_EQ(nlo, 3);
     ASSERT_EQ(nhi, 5);
-}
-
-TEST(Utils, boundsbig_case4)
-{
-    bigint nlo, nhi;
-
-    nlo = nhi = -1;
-    utils::bounds(FLERR, "*2", 0, 10, nlo, nhi, nullptr);
-    ASSERT_EQ(nlo, 0);
-    ASSERT_EQ(nhi, 2);
-    utils::bounds(FLERR, "*3", -10, 5, nlo, nhi, nullptr);
-    ASSERT_EQ(nlo, -10);
-    ASSERT_EQ(nhi, 3);
-}
-
-TEST(Utils, boundsbig_case5)
-{
-    bigint nlo, nhi;
-
-    nlo = nhi = -1;
-    utils::bounds(FLERR, "2*5", 0, 10, nlo, nhi, nullptr);
-    ASSERT_EQ(nlo, 2);
-    ASSERT_EQ(nhi, 5);
-    utils::bounds(FLERR, "-2*3", -10, 5, nlo, nhi, nullptr);
-    ASSERT_EQ(nlo, -2);
-    ASSERT_EQ(nhi, 3);
+    utils::bounds(FLERR, "3*:2", -10, 5, nlo, nhi, nullptr);
+    ASSERT_EQ(nlo, -1);
+    ASSERT_EQ(nhi, -1);
 }
 
 TEST(Utils, guesspath)
@@ -645,6 +785,11 @@ TEST(Utils, unit_conversion)
     ASSERT_DOUBLE_EQ(factor, 1.0 / 23.060549);
 }
 
+TEST(Utils, timespec2seconds_off)
+{
+    ASSERT_DOUBLE_EQ(utils::timespec2seconds("off"), -1.0);
+}
+
 TEST(Utils, timespec2seconds_ss)
 {
     ASSERT_DOUBLE_EQ(utils::timespec2seconds("45"), 45.0);
@@ -660,6 +805,11 @@ TEST(Utils, timespec2seconds_hhmmss)
     ASSERT_DOUBLE_EQ(utils::timespec2seconds("2:10:45"), 7845.0);
 }
 
+TEST(Utils, timespec2seconds_invalid)
+{
+    ASSERT_DOUBLE_EQ(utils::timespec2seconds("2:aa:45"), -1.0);
+}
+
 TEST(Utils, date2num)
 {
     ASSERT_EQ(utils::date2num("1Jan05"), 20050101);
@@ -675,3 +825,32 @@ TEST(Utils, date2num)
     ASSERT_EQ(utils::date2num("30November 02"), 20021130);
     ASSERT_EQ(utils::date2num("31December100"), 1001231);
 }
+
+static int compare(int a, int b, void *)
+{
+    if (a < b)
+        return -1;
+    else if (a > b)
+        return 1;
+    else
+        return 0;
+}
+
+TEST(Utils, merge_sort)
+{
+    int data[] = {773, 405, 490, 830, 632, 96,  428, 728, 912, 840, 878, 745, 213, 219, 249, 380,
+                  894, 758, 575, 690, 61,  849, 19,  577, 338, 569, 898, 873, 448, 940, 431, 780,
+                  472, 289, 65,  491, 641, 37,  367, 33,  407, 854, 594, 611, 845, 136, 107, 592,
+                  275, 865, 158, 626, 399, 703, 686, 734, 188, 559, 781, 558, 737, 281, 638, 664,
+                  533, 529, 62,  969, 595, 661, 837, 463, 624, 568, 615, 936, 206, 637, 91,  694,
+                  214, 872, 468, 66,  775, 949, 486, 576, 255, 961, 480, 138, 177, 509, 333, 705,
+                  10,  375, 321, 952, 210, 111, 475, 268, 708, 864, 244, 121, 988, 540, 942, 682,
+                  750, 473, 478, 714, 955, 911, 482, 384, 144, 757, 697, 791, 420, 605, 447, 320};
+
+    const int num = sizeof(data) / sizeof(int);
+    utils::merge_sort(data, num, nullptr, &compare);
+    bool sorted = true;
+    for (int i = 1; i < num; ++i)
+        if (data[i - 1] > data[i]) sorted = false;
+    ASSERT_TRUE(sorted);
+}